For BMRB entry 25546: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.951 1.818 RESID 24 (I): HA 4.149 4.149 4.163 -0.014 RESID 24 (I): C 175.650 175.650 176.043 -0.393 RESID 24 (I): CA 61.085 61.085 60.930 0.155 RESID 24 (I): CB 38.887 38.887 38.598 0.289 RESID 24 (I): H 8.127 8.127 8.178 -0.051 RESID 25 (N): N 121.926 121.926 123.029 -1.103 RESID 25 (N): HA 4.717 4.717 4.717 -0.000 RESID 25 (N): C 174.775 174.775 174.544 0.231 RESID 25 (N): CA 53.316 53.316 53.266 0.050 RESID 25 (N): CB 39.252 39.252 37.458 1.794 RESID 25 (N): H 8.441 8.441 8.601 -0.160 RESID 26 (Q): N 118.882 118.882 115.994 2.888 RESID 26 (Q): HA 4.569 4.569 4.552 0.017 RESID 26 (Q): C 175.291 175.291 173.924 1.367 RESID 26 (Q): CA 55.531 55.531 54.392 1.139 RESID 26 (Q): CB 31.943 31.943 30.347 1.596 RESID 26 (Q): H 8.206 8.206 7.864 0.342 RESID 27 (V): N 114.037 114.037 117.775 -3.738 RESID 27 (V): HA 4.849 4.849 4.370 0.479 RESID 27 (V): C 173.900 173.900 175.276 -1.376 RESID 27 (V): CA 58.943 58.943 60.486 -1.543 RESID 27 (V): CB 35.761 35.761 33.589 2.172 RESID 27 (V): H 9.411 9.411 7.990 1.421 RESID 28 (R): N 121.820 121.820 120.792 1.028 RESID 28 (R): HA 5.453 5.453 4.442 1.011 RESID 28 (R): CA 52.421 52.421 54.627 -2.207 RESID 28 (R): CB 33.438 33.438 33.110 0.328 RESID 28 (R): H 8.904 8.904 8.520 0.384 RESID 29 (P): HA 4.996 4.996 4.634 0.362 RESID 29 (P): CA 61.767 61.767 61.850 -0.083 RESID 29 (P): CB 32.078 32.078 33.876 -1.798 RESID 30 (K): N 121.343 121.343 118.210 3.133 RESID 30 (K): HA 4.202 4.202 4.409 -0.207 RESID 30 (K): C 177.557 177.557 178.082 -0.525 RESID 30 (K): CA 57.645 57.645 55.291 2.354 RESID 30 (K): CB 33.858 33.858 33.645 0.213 RESID 30 (K): H 8.479 8.479 8.265 0.214 RESID 31 (L): N 121.732 121.732 121.654 0.078 RESID 31 (L): HA 4.066 4.066 4.047 0.019 RESID 31 (L): CA 59.993 59.993 59.676 0.317 RESID 31 (L): CB 39.677 39.677 38.584 1.093 RESID 31 (L): H 8.621 8.621 8.846 -0.225 RESID 32 (P): HA 4.135 4.135 4.271 -0.136 RESID 32 (P): CA 66.355 66.355 65.331 1.024 RESID 32 (P): CB 31.303 31.303 31.287 0.016 RESID 33 (L): N 113.389 113.389 117.132 -3.743 RESID 33 (L): HA 3.982 3.982 4.346 -0.364 RESID 33 (L): C 177.726 177.726 178.418 -0.692 RESID 33 (L): CA 55.985 55.985 56.055 -0.070 RESID 33 (L): CB 41.687 41.687 41.826 -0.139 RESID 33 (L): H 6.601 6.601 7.474 -0.873 RESID 34 (L): N 121.911 121.911 121.215 0.696 RESID 34 (L): HA 3.399 3.399 3.778 -0.379 RESID 34 (L): C 177.467 177.467 178.221 -0.754 RESID 34 (L): CA 58.071 58.071 58.142 -0.071 RESID 34 (L): CB 41.726 41.726 41.820 -0.094 RESID 34 (L): H 8.414 8.414 8.532 -0.118 RESID 35 (K): N 115.046 115.046 118.818 -3.772 RESID 35 (K): HA 3.807 3.807 4.002 -0.195 RESID 35 (K): C 180.207 180.207 178.830 1.377 RESID 35 (K): CA 59.830 59.830 59.185 0.645 RESID 35 (K): CB 32.193 32.193 31.884 0.308 RESID 35 (K): H 7.981 7.981 7.839 0.142 RESID 36 (I): N 120.133 120.133 118.627 1.506 RESID 36 (I): HA 3.315 3.315 3.916 -0.601 RESID 36 (I): C 176.418 176.418 177.873 -1.455 RESID 36 (I): CA 64.315 64.315 64.835 -0.520 RESID 36 (I): CB 37.373 37.373 37.980 -0.607 RESID 36 (I): H 6.749 6.749 7.379 -0.630 RESID 37 (L): N 116.871 116.871 119.704 -2.833 RESID 37 (L): HA 3.535 3.535 4.058 -0.523 RESID 37 (L): C 180.263 180.263 178.921 1.342 RESID 37 (L): CA 58.102 58.102 57.864 0.238 RESID 37 (L): CB 38.981 38.981 41.608 -2.627 RESID 37 (L): H 7.643 7.643 7.613 0.030 RESID 38 (H): N 117.736 117.736 119.147 -1.411 RESID 38 (H): HA 4.662 4.662 4.258 0.404 RESID 38 (H): C 179.936 179.936 177.667 2.269 RESID 38 (H): CA 57.124 57.124 58.810 -1.686 RESID 38 (H): CB 30.617 30.617 30.014 0.603 RESID 38 (H): H 8.939 8.939 8.546 0.393 RESID 39 (A): N 124.182 124.182 122.099 2.083 RESID 39 (A): HA 4.254 4.254 4.198 0.056 RESID 39 (A): C 178.764 178.764 177.725 1.039 RESID 39 (A): CA 54.902 54.902 54.514 0.388 RESID 39 (A): CB 17.989 17.989 18.526 -0.537 RESID 39 (A): H 7.960 7.960 8.339 -0.379 RESID 40 (A): N 118.208 118.208 118.800 -0.592 RESID 40 (A): HA 4.422 4.422 4.480 -0.058 RESID 40 (A): C 176.261 176.261 177.187 -0.926 RESID 40 (A): CA 51.956 51.956 50.808 1.148 RESID 40 (A): CB 20.906 20.906 19.369 1.536 RESID 40 (A): H 7.652 7.652 7.476 0.176 RESID 41 (G): N 104.057 104.057 106.952 -2.895 RESID 41 (G): C 174.412 174.412 174.340 0.072 RESID 41 (G): CA 44.740 44.740 45.614 -0.874 RESID 41 (G): H 7.687 7.687 8.016 -0.329 RESID 42 (A): N 123.727 123.727 122.610 1.117 RESID 42 (A): HA 3.637 3.637 4.046 -0.409 RESID 42 (A): C 175.956 175.956 176.002 -0.046 RESID 42 (A): CA 52.536 52.536 51.663 0.873 RESID 42 (A): CB 19.127 19.127 19.842 -0.715 RESID 42 (A): H 7.569 7.569 7.896 -0.327 RESID 43 (Q): N 117.659 117.659 117.912 -0.253 RESID 43 (Q): HA 4.379 4.379 4.855 -0.476 RESID 43 (Q): C 175.528 175.528 175.830 -0.302 RESID 43 (Q): CA 54.500 54.500 54.214 0.286 RESID 43 (Q): CB 31.835 31.835 29.390 2.445 RESID 43 (Q): H 8.537 8.537 8.353 0.184 RESID 44 (G): N 108.246 108.246 110.928 -2.682 RESID 44 (G): C 174.073 174.073 173.286 0.787 RESID 44 (G): CA 44.500 44.500 44.827 -0.327 RESID 44 (G): H 8.545 8.545 8.357 0.188 RESID 45 (E): N 114.649 114.649 119.601 -4.952 RESID 45 (E): HA 4.610 4.610 3.860 0.750 RESID 45 (E): C 174.007 174.007 176.861 -2.854 RESID 45 (E): CA 56.851 56.851 56.274 0.577 RESID 45 (E): CB 32.797 32.797 29.102 3.695 RESID 45 (E): H 8.309 8.309 8.354 -0.045 RESID 46 (M): N 115.512 115.512 121.929 -6.417 RESID 46 (M): HA 5.060 5.060 4.284 0.776 RESID 46 (M): C 174.637 174.637 174.355 0.282 RESID 46 (M): CA 54.012 54.012 55.314 -1.302 RESID 46 (M): CB 35.618 35.618 31.250 4.368 RESID 46 (M): H 6.881 6.881 7.046 -0.165 RESID 47 (F): N 119.006 119.006 113.630 5.376 RESID 47 (F): HA 5.102 5.102 5.029 0.073 RESID 47 (F): C 175.742 175.742 174.365 1.377 RESID 47 (F): CA 57.167 57.167 54.926 2.241 RESID 47 (F): CB 46.737 46.737 40.142 6.595 RESID 47 (F): H 8.618 8.618 7.767 0.851 RESID 48 (T): N 110.826 110.826 116.698 -5.872 RESID 48 (T): HA 4.979 4.979 4.442 0.537 RESID 48 (T): C 176.666 176.666 176.112 0.554 RESID 48 (T): CA 60.870 60.870 61.611 -0.741 RESID 48 (T): CB 70.941 70.941 69.935 1.006 RESID 48 (T): H 9.140 9.140 8.526 0.614 RESID 49 (V): N 121.955 121.955 122.375 -0.420 RESID 49 (V): HA 3.386 3.386 3.638 -0.252 RESID 49 (V): C 177.726 177.726 178.169 -0.443 RESID 49 (V): CA 68.091 68.091 67.388 0.703 RESID 49 (V): CB 31.332 31.332 31.425 -0.093 RESID 49 (V): H 9.104 9.104 8.943 0.161 RESID 50 (K): N 118.624 118.624 117.928 0.696 RESID 50 (K): HA 3.952 3.952 4.088 -0.136 RESID 50 (K): C 180.060 180.060 178.978 1.082 RESID 50 (K): CA 60.196 60.196 59.475 0.721 RESID 50 (K): CB 32.557 32.557 32.054 0.503 RESID 50 (K): H 8.168 8.168 8.523 -0.355 RESID 51 (E): N 119.782 119.782 119.341 0.441 RESID 51 (E): HA 4.038 4.038 4.088 -0.050 RESID 51 (E): C 178.583 178.583 178.788 -0.205 RESID 51 (E): CA 59.622 59.622 58.373 1.249 RESID 51 (E): CB 31.206 31.206 29.458 1.748 RESID 51 (E): H 7.884 7.884 7.745 0.139 RESID 52 (V): N 119.239 119.239 117.128 2.111 RESID 52 (V): HA 3.253 3.253 4.087 -0.834 RESID 52 (V): C 177.546 177.546 178.191 -0.645 RESID 52 (V): CA 67.725 67.725 66.471 1.254 RESID 52 (V): CB 31.073 31.073 31.570 -0.497 RESID 52 (V): H 8.268 8.268 8.257 0.011 RESID 53 (M): N 114.767 114.767 116.874 -2.107 RESID 53 (M): HA 4.191 4.191 4.113 0.078 RESID 53 (M): C 178.640 178.640 177.247 1.393 RESID 53 (M): CA 57.503 57.503 58.519 -1.016 RESID 53 (M): CB 32.543 32.543 32.151 0.392 RESID 53 (M): H 8.221 8.221 8.335 -0.114 RESID 54 (H): N 118.978 118.978 121.777 -2.799 RESID 54 (H): HA 4.140 4.140 4.172 -0.032 RESID 54 (H): C 178.531 178.531 176.949 1.582 RESID 54 (H): CA 59.967 59.967 59.921 0.046 RESID 54 (H): CB 30.180 30.180 29.277 0.903 RESID 54 (H): H 8.086 8.086 7.525 0.561 RESID 55 (Y): N 116.937 116.937 118.143 -1.206 RESID 55 (Y): HA 3.865 3.865 3.887 -0.022 RESID 55 (Y): C 177.684 177.684 178.502 -0.818 RESID 55 (Y): CA 63.483 63.483 61.340 2.143 RESID 55 (Y): CB 38.826 38.826 37.581 1.245 RESID 55 (Y): H 8.466 8.466 7.371 1.095 RESID 56 (L): N 121.122 121.122 120.685 0.437 RESID 56 (L): C 178.438 178.438 178.941 -0.503 RESID 56 (L): CA 58.625 58.625 57.167 1.458 RESID 56 (L): CB 41.698 41.698 41.455 0.243 RESID 56 (L): H 8.445 8.445 8.571 -0.126 RESID 57 (G): N 105.294 105.294 106.736 -1.442 RESID 57 (G): C 175.796 175.796 175.777 0.019 RESID 57 (G): CA 46.882 46.882 47.481 -0.599 RESID 57 (G): H 7.630 7.630 8.249 -0.619 RESID 58 (Q): N 119.080 119.080 121.588 -2.508 RESID 58 (Q): HA 3.831 3.831 4.050 -0.219 RESID 58 (Q): C 177.478 177.478 177.833 -0.355 RESID 58 (Q): CA 58.471 58.471 58.372 0.099 RESID 58 (Q): CB 28.358 28.358 28.338 0.020 RESID 58 (Q): H 7.682 7.682 7.956 -0.274 RESID 59 (Y): N 121.140 121.140 122.931 -1.791 RESID 59 (Y): HA 3.809 3.809 4.112 -0.303 RESID 59 (Y): C 176.215 176.215 177.673 -1.458 RESID 59 (Y): CA 62.349 62.349 62.521 -0.172 RESID 59 (Y): CB 38.397 38.397 38.674 -0.277 RESID 59 (Y): H 8.515 8.515 8.161 0.354 RESID 60 (I): N 116.941 116.941 119.099 -2.158 RESID 60 (I): HA 3.282 3.282 3.658 -0.376 RESID 60 (I): C 177.952 177.952 178.193 -0.241 RESID 60 (I): CA 65.516 65.516 65.767 -0.251 RESID 60 (I): CB 38.334 38.334 37.936 0.398 RESID 60 (I): H 7.589 7.589 8.654 -1.065 RESID 61 (M): N 115.944 115.944 119.156 -3.212 RESID 61 (M): HA 4.511 4.511 4.347 0.164 RESID 61 (M): C 180.579 180.579 177.806 2.773 RESID 61 (M): CA 57.598 57.598 58.418 -0.820 RESID 61 (M): CB 31.334 31.334 32.634 -1.300 RESID 61 (M): H 7.736 7.736 8.057 -0.321 RESID 62 (V): N 121.027 121.027 119.968 1.059 RESID 62 (V): HA 3.835 3.835 3.738 0.097 RESID 62 (V): C 178.786 178.786 177.857 0.929 RESID 62 (V): CA 65.635 65.635 65.240 0.395 RESID 62 (V): CB 31.692 31.692 31.565 0.127 RESID 62 (V): H 9.046 9.046 8.134 0.912 RESID 63 (K): N 116.925 116.925 118.449 -1.524 RESID 63 (K): HA 4.055 4.055 3.946 0.109 RESID 63 (K): C 174.784 174.784 175.914 -1.130 RESID 63 (K): CA 55.877 55.877 56.479 -0.602 RESID 63 (K): CB 31.179 31.179 32.511 -1.332 RESID 63 (K): H 7.835 7.835 8.177 -0.342 RESID 64 (Q): N 115.390 115.390 113.365 2.025 RESID 64 (Q): HA 3.652 3.652 3.474 0.178 RESID 64 (Q): C 175.550 175.550 175.246 0.304 RESID 64 (Q): CA 56.698 56.698 56.429 0.269 RESID 64 (Q): CB 26.101 26.101 25.174 0.927 RESID 64 (Q): H 7.664 7.664 7.936 -0.272 RESID 65 (L): N 115.745 115.745 121.839 -6.094 RESID 65 (L): HA 4.443 4.443 4.245 0.198 RESID 65 (L): C 175.979 175.979 175.150 0.829 RESID 65 (L): CA 54.475 54.475 54.159 0.316 RESID 65 (L): CB 41.665 41.665 40.291 1.374 RESID 65 (L): H 8.060 8.060 7.460 0.600 RESID 66 (Y): N 113.559 113.559 115.713 -2.154 RESID 66 (Y): HA 5.270 5.270 5.341 -0.071 RESID 66 (Y): C 174.107 174.107 174.569 -0.462 RESID 66 (Y): CA 54.569 54.569 54.215 0.354 RESID 66 (Y): CB 39.535 39.535 40.299 -0.764 RESID 66 (Y): H 6.881 6.881 7.400 -0.519 RESID 67 (D): N 122.377 122.377 121.550 0.827 RESID 67 (D): HA 4.428 4.428 4.831 -0.403 RESID 67 (D): C 176.779 176.779 177.670 -0.891 RESID 67 (D): CA 53.867 53.867 54.036 -0.169 RESID 67 (D): CB 43.117 43.117 42.725 0.392 RESID 67 (D): H 8.311 8.311 8.229 0.082 RESID 68 (Q): N 123.286 123.286 123.737 -0.451 RESID 68 (Q): HA 3.891 3.891 4.163 -0.272 RESID 68 (Q): C 177.122 177.122 177.070 0.052 RESID 68 (Q): CA 58.767 58.767 58.999 -0.232 RESID 68 (Q): CB 28.883 28.883 28.865 0.018 RESID 68 (Q): H 8.564 8.564 8.874 -0.310 RESID 69 (Q): N 115.517 115.517 116.608 -1.091 RESID 69 (Q): HA 4.338 4.338 4.290 0.048 RESID 69 (Q): C 176.272 176.272 175.616 0.656 RESID 69 (Q): CA 56.914 56.914 56.456 0.458 RESID 69 (Q): CB 29.828 29.828 29.413 0.415 RESID 69 (Q): H 8.365 8.365 8.406 -0.041 RESID 70 (E): N 122.421 122.421 117.412 5.009 RESID 70 (E): HA 4.472 4.472 4.636 -0.164 RESID 70 (E): C 175.832 175.832 176.339 -0.507 RESID 70 (E): CA 54.974 54.974 55.387 -0.413 RESID 70 (E): CB 29.537 29.537 29.797 -0.260 RESID 70 (E): H 8.227 8.227 7.566 0.661 RESID 71 (Q): N 119.320 119.320 122.529 -3.209 RESID 71 (Q): HA 4.436 4.436 3.605 0.831 RESID 71 (Q): C 174.308 174.308 176.555 -2.247 RESID 71 (Q): CA 59.391 59.391 58.262 1.129 RESID 71 (Q): CB 28.075 28.075 27.931 0.144 RESID 71 (Q): H 8.209 8.209 8.829 -0.620 RESID 72 (H): N 109.930 109.930 115.605 -5.675 RESID 72 (H): HA 4.193 4.193 4.372 -0.179 RESID 72 (H): C 173.866 173.866 174.531 -0.665 RESID 72 (H): CA 56.032 56.032 57.189 -1.157 RESID 72 (H): CB 31.037 31.037 29.847 1.190 RESID 72 (H): H 7.392 7.392 8.101 -0.709 RESID 73 (M): N 119.471 119.471 119.709 -0.238 RESID 73 (M): HA 4.592 4.592 4.215 0.377 RESID 73 (M): C 174.242 174.242 173.980 0.262 RESID 73 (M): CA 52.955 52.955 53.739 -0.784 RESID 73 (M): CB 31.351 31.351 34.201 -2.850 RESID 73 (M): H 7.693 7.693 7.630 0.063 RESID 74 (V): N 122.811 122.811 126.564 -3.753 RESID 74 (V): HA 3.925 3.925 4.581 -0.656 RESID 74 (V): C 174.851 174.851 174.234 0.617 RESID 74 (V): CA 61.355 61.355 59.860 1.495 RESID 74 (V): CB 32.479 32.479 32.444 0.035 RESID 74 (V): H 8.444 8.444 8.638 -0.194 RESID 75 (Y): N 125.895 125.895 126.065 -0.170 RESID 75 (Y): HA 4.766 4.766 5.118 -0.352 RESID 75 (Y): C 174.923 174.923 174.990 -0.067 RESID 75 (Y): CA 57.567 57.567 57.068 0.499 RESID 75 (Y): CB 38.494 38.494 39.405 -0.911 RESID 75 (Y): H 8.253 8.253 8.881 -0.628 RESID 76 (C): N 116.829 116.829 121.624 -4.795 RESID 76 (C): HA 4.748 4.748 4.577 0.171 RESID 76 (C): C 174.231 174.231 175.100 -0.869 RESID 76 (C): CA 55.950 55.950 58.619 -2.669 RESID 76 (C): CB 29.488 29.488 28.228 1.260 RESID 76 (C): H 8.269 8.269 8.851 -0.582 RESID 77 (G): N 111.816 111.816 108.659 3.157 RESID 77 (G): C 174.662 174.662 175.415 -0.753 RESID 77 (G): CA 47.002 47.002 46.338 0.664 RESID 77 (G): H 8.506 8.506 8.166 0.340 RESID 78 (G): N 113.070 113.070 115.198 -2.128 RESID 78 (G): C 172.811 172.811 173.963 -1.152 RESID 78 (G): CA 45.562 45.562 44.962 0.600 RESID 78 (G): H 8.893 8.893 9.255 -0.362 RESID 79 (D): N 119.638 119.638 119.932 -0.294 RESID 79 (D): HA 4.889 4.889 4.887 0.002 RESID 79 (D): C 176.302 176.302 177.237 -0.935 RESID 79 (D): CA 52.930 52.930 53.112 -0.182 RESID 79 (D): CB 47.082 47.082 42.917 4.165 RESID 79 (D): H 7.797 7.797 7.833 -0.036 RESID 80 (L): N 128.693 128.693 124.765 3.928 RESID 80 (L): HA 4.074 4.074 4.146 -0.072 RESID 80 (L): C 179.059 179.059 178.683 0.376 RESID 80 (L): CA 58.408 58.408 58.095 0.313 RESID 80 (L): CB 42.289 42.289 42.000 0.289 RESID 80 (L): H 8.587 8.587 8.959 -0.372 RESID 81 (L): N 118.808 118.808 120.075 -1.267 RESID 81 (L): HA 3.871 3.871 4.035 -0.164 RESID 81 (L): C 178.542 178.542 178.649 -0.107 RESID 81 (L): CA 58.456 58.456 57.855 0.601 RESID 81 (L): CB 42.517 42.517 41.373 1.144 RESID 81 (L): H 9.987 9.987 9.084 0.903 RESID 82 (G): N 105.718 105.718 106.556 -0.838 RESID 82 (G): C 176.907 176.907 175.896 1.011 RESID 82 (G): CA 47.887 47.887 47.269 0.618 RESID 82 (G): H 7.572 7.572 7.867 -0.295 RESID 83 (E): N 121.784 121.784 122.272 -0.488 RESID 83 (E): HA 3.988 3.988 4.133 -0.145 RESID 83 (E): C 179.215 179.215 178.678 0.537 RESID 83 (E): CA 58.838 58.838 58.461 0.377 RESID 83 (E): CB 29.385 29.385 29.381 0.004 RESID 83 (E): H 7.531 7.531 7.975 -0.444 RESID 84 (L): N 118.571 118.571 120.024 -1.453 RESID 84 (L): HA 4.035 4.035 4.057 -0.022 RESID 84 (L): C 178.842 178.842 177.923 0.919 RESID 84 (L): CA 57.207 57.207 57.007 0.201 RESID 84 (L): CB 42.255 42.255 42.089 0.166 RESID 84 (L): H 7.726 7.726 7.875 -0.149 RESID 85 (L): N 115.231 115.231 115.619 -0.388 RESID 85 (L): HA 3.819 3.819 4.235 -0.416 RESID 85 (L): C 177.773 177.773 177.576 0.197 RESID 85 (L): CA 55.997 55.997 55.278 0.719 RESID 85 (L): CB 43.697 43.697 42.739 0.958 RESID 85 (L): H 8.098 8.098 8.020 0.078 RESID 86 (G): N 107.700 107.700 106.004 1.696 RESID 86 (G): C 174.143 174.143 173.805 0.338 RESID 86 (G): CA 46.221 46.221 45.533 0.688 RESID 86 (G): H 7.993 7.993 8.205 -0.212 RESID 87 (R): N 113.457 113.457 117.960 -4.503 RESID 87 (R): HA 4.655 4.655 4.674 -0.019 RESID 87 (R): C 174.720 174.720 174.778 -0.058 RESID 87 (R): CA 54.040 54.040 53.710 0.330 RESID 87 (R): CB 34.139 34.139 31.585 2.554 RESID 87 (R): H 7.420 7.420 7.584 -0.164 RESID 88 (Q): N 116.390 116.390 120.715 -4.325 RESID 88 (Q): HA 4.074 4.074 4.455 -0.381 RESID 88 (Q): C 175.946 175.946 174.789 1.157 RESID 88 (Q): CA 56.932 56.932 56.568 0.364 RESID 88 (Q): CB 29.695 29.695 29.069 0.626 RESID 88 (Q): H 8.680 8.680 8.827 -0.147 RESID 89 (S): N 110.868 110.868 111.501 -0.633 RESID 89 (S): HA 5.434 5.434 5.179 0.255 RESID 89 (S): C 173.062 173.062 173.131 -0.069 RESID 89 (S): CA 56.819 56.819 56.812 0.007 RESID 89 (S): CB 66.322 66.322 66.024 0.298 RESID 89 (S): H 7.643 7.643 7.562 0.081 RESID 90 (F): N 115.543 115.543 115.626 -0.083 RESID 90 (F): HA 4.696 4.696 4.931 -0.235 RESID 90 (F): C 170.352 170.352 172.505 -2.153 RESID 90 (F): CA 57.382 57.382 56.914 0.468 RESID 90 (F): CB 40.007 40.007 40.335 -0.328 RESID 90 (F): H 8.563 8.563 7.844 0.719 RESID 91 (S): N 113.760 113.760 113.611 0.149 RESID 91 (S): HA 5.360 5.360 5.037 0.323 RESID 91 (S): CA 54.621 54.621 56.015 -1.394 RESID 91 (S): CB 65.235 65.235 67.102 -1.867 RESID 91 (S): H 8.971 8.971 8.096 0.875 RESID 92 (V): HA 3.897 3.897 4.121 -0.224 RESID 92 (V): CA 64.112 64.112 64.512 -0.400 RESID 92 (V): CB 31.017 31.017 31.806 -0.789 RESID 93 (K): N 116.633 116.633 119.630 -2.997 RESID 93 (K): HA 3.965 3.965 4.368 -0.403 RESID 93 (K): C 177.088 177.088 176.579 0.509 RESID 93 (K): CA 57.231 57.231 57.399 -0.168 RESID 93 (K): CB 32.007 32.007 33.603 -1.597 RESID 93 (K): H 8.072 8.072 7.775 0.297 RESID 94 (D): N 115.257 115.257 118.135 -2.878 RESID 94 (D): HA 4.975 4.975 5.110 -0.135 RESID 94 (D): CA 51.255 51.255 50.886 0.368 RESID 94 (D): CB 41.242 41.242 41.511 -0.269 RESID 94 (D): H 7.449 7.449 7.976 -0.527 RESID 95 (P): HA 4.427 4.427 4.700 -0.273 RESID 95 (P): CA 63.352 63.352 63.398 -0.046 RESID 95 (P): CB 32.055 32.055 32.353 -0.298 RESID 96 (S): N 118.817 118.817 117.629 1.188 RESID 96 (S): HA 4.222 4.222 4.372 -0.150 RESID 96 (S): CA 64.292 64.292 63.732 0.560 RESID 96 (S): CB 61.726 61.726 61.109 0.617 RESID 96 (S): H 8.060 8.060 8.322 -0.262 RESID 97 (P): HA 4.351 4.351 4.215 0.136 RESID 97 (P): CA 65.764 65.764 65.687 0.077 RESID 97 (P): CB 31.316 31.316 31.311 0.005 RESID 98 (L): N 117.964 117.964 118.690 -0.726 RESID 98 (L): HA 3.628 3.628 3.887 -0.259 RESID 98 (L): CA 57.147 57.147 57.796 -0.649 RESID 98 (L): CB 41.472 41.472 41.230 0.242 RESID 98 (L): H 7.127 7.127 7.862 -0.735 RESID 99 (Y): N 118.182 118.182 117.588 0.594 RESID 99 (Y): HA 4.160 4.160 4.109 0.051 RESID 99 (Y): C 178.914 178.914 178.364 0.550 RESID 99 (Y): CA 60.912 60.912 61.752 -0.840 RESID 99 (Y): CB 36.928 36.928 37.680 -0.752 RESID 99 (Y): H 7.594 7.594 7.287 0.307 RESID 100 (D): N 119.704 119.704 119.857 -0.153 RESID 100 (D): HA 4.322 4.322 4.372 -0.050 RESID 100 (D): C 177.737 177.737 178.249 -0.512 RESID 100 (D): CA 57.639 57.639 57.184 0.455 RESID 100 (D): CB 40.893 40.893 40.807 0.086 RESID 100 (D): H 8.262 8.262 8.548 -0.286 RESID 101 (M): N 118.844 118.844 118.205 0.639 RESID 101 (M): HA 3.974 3.974 4.201 -0.227 RESID 101 (M): C 180.080 180.080 177.056 3.024 RESID 101 (M): CA 59.109 59.109 58.368 0.741 RESID 101 (M): CB 31.566 31.566 32.648 -1.083 RESID 101 (M): H 7.276 7.276 7.370 -0.094 RESID 102 (L): N 121.869 121.869 118.468 3.401 RESID 102 (L): HA 3.702 3.702 4.195 -0.493 RESID 102 (L): C 178.566 178.566 178.848 -0.282 RESID 102 (L): CA 58.646 58.646 56.914 1.732 RESID 102 (L): CB 41.243 41.243 42.057 -0.814 RESID 102 (L): H 8.497 8.497 7.982 0.515 RESID 103 (R): N 117.292 117.292 118.638 -1.346 RESID 103 (R): HA 3.960 3.960 4.339 -0.379 RESID 103 (R): C 178.818 178.818 177.608 1.210 RESID 103 (R): CA 59.269 59.269 58.050 1.219 RESID 103 (R): CB 30.031 30.031 29.340 0.691 RESID 103 (R): H 7.902 7.902 8.448 -0.546 RESID 104 (K): N 114.385 114.385 118.144 -3.759 RESID 104 (K): HA 4.230 4.230 4.148 0.082 RESID 104 (K): C 177.556 177.556 177.601 -0.045 RESID 104 (K): CA 57.648 57.648 58.102 -0.454 RESID 104 (K): CB 34.160 34.160 32.574 1.586 RESID 104 (K): H 7.176 7.176 8.081 -0.905 RESID 105 (N): N 114.310 114.310 116.575 -2.265 RESID 105 (N): HA 4.748 4.748 4.634 0.114 RESID 105 (N): C 172.822 172.822 175.380 -2.558 RESID 105 (N): CA 54.721 54.721 54.725 -0.004 RESID 105 (N): CB 42.360 42.360 40.491 1.869 RESID 105 (N): H 7.669 7.669 7.780 -0.111 RESID 106 (L): N 118.690 118.690 117.311 1.379 RESID 106 (L): HA 4.740 4.740 4.791 -0.051 RESID 106 (L): C 175.658 175.658 175.889 -0.231 RESID 106 (L): CA 54.270 54.270 53.890 0.380 RESID 106 (L): CB 43.390 43.390 44.920 -1.530 RESID 106 (L): H 7.464 7.464 8.058 -0.594 RESID 107 (V): N 122.918 122.918 121.938 0.980 RESID 107 (V): HA 4.195 4.195 4.094 0.101 RESID 107 (V): C 176.054 176.054 176.152 -0.098 RESID 107 (V): CA 62.107 62.107 63.808 -1.701 RESID 107 (V): CB 33.327 33.327 30.735 2.592 RESID 107 (V): H 8.201 8.201 8.428 -0.227 RESID 108 (T): N 121.137 121.137 122.193 -1.056 RESID 108 (T): HA 4.333 4.333 4.515 -0.182 RESID 108 (T): C 174.216 174.216 173.985 0.231 RESID 108 (T): CA 62.534 62.534 61.107 1.427 RESID 108 (T): CB 69.689 69.689 70.126 -0.437 RESID 108 (T): H 8.532 8.532 8.190 0.342 RESID 109 (L): N 125.668 125.668 122.212 3.456 RESID 109 (L): HA 4.356 4.356 4.338 0.018 RESID 109 (L): C 176.523 176.523 174.991 1.532 RESID 109 (L): CA 54.909 54.909 55.013 -0.104 RESID 109 (L): CB 42.289 42.289 42.350 -0.061 RESID 109 (L): H 8.322 8.322 8.361 -0.039 RESID 110 (A): N 125.196 125.196 121.569 3.627 RESID 110 (A): HA 4.365 4.365 4.116 0.249 RESID 110 (A): C 176.847 176.847 175.523 1.324 RESID 110 (A): CA 52.445 52.445 51.478 0.967 RESID 110 (A): CB 19.617 19.617 21.349 -1.732 RESID 110 (A): H 8.265 8.265 7.885 0.380 N HA C CA CB H RESID 25 (N): -1.103 -0.000 0.231 0.050 1.794 -0.160 RESID 26 (Q): 2.888 0.017 1.367 1.139 1.596 0.342 RESID 27 (V): -3.738 0.479 -1.376 -1.543 2.172 1.421 RESID 28 (R): 1.028 1.011 ----- -2.207 0.328 0.384 RESID 29 (P): ----- 0.362 ----- -0.083 -1.798 ----- RESID 30 (K): 3.133 -0.207 -0.525 2.354 0.213 0.214 RESID 31 (L): 0.078 0.019 ----- 0.317 1.093 -0.225 RESID 32 (P): ----- -0.136 ----- 1.024 0.016 ----- RESID 33 (L): -3.743 -0.364 -0.692 -0.070 -0.139 -0.873 RESID 34 (L): 0.696 -0.379 -0.754 -0.071 -0.094 -0.118 RESID 35 (K): -3.772 -0.195 1.377 0.645 0.308 0.142 RESID 36 (I): 1.506 -0.601 -1.455 -0.520 -0.607 -0.630 RESID 37 (L): -2.833 -0.523 1.342 0.238 -2.627 0.030 RESID 38 (H): -1.411 0.404 2.269 -1.686 0.603 0.393 RESID 39 (A): 2.083 0.056 1.039 0.388 -0.537 -0.379 RESID 40 (A): -0.592 -0.058 -0.926 1.148 1.536 0.176 RESID 41 (G): -2.895 ----- 0.072 -0.874 ----- -0.329 RESID 42 (A): 1.117 -0.409 -0.046 0.873 -0.715 -0.327 RESID 43 (Q): -0.253 -0.476 -0.302 0.286 2.445 0.184 RESID 44 (G): -2.682 ----- 0.787 -0.327 ----- 0.188 RESID 45 (E): -4.952 0.750 -2.854 0.577 3.695 -0.045 RESID 46 (M): -6.417 0.776 0.282 -1.302 4.368 -0.165 RESID 47 (F): 5.376 0.073 1.377 2.241 6.595 0.851 RESID 48 (T): -5.872 0.537 0.554 -0.741 1.006 0.614 RESID 49 (V): -0.420 -0.252 -0.443 0.703 -0.093 0.161 RESID 50 (K): 0.696 -0.136 1.082 0.721 0.503 -0.355 RESID 51 (E): 0.441 -0.050 -0.205 1.249 1.748 0.139 RESID 52 (V): 2.111 -0.834 -0.645 1.254 -0.497 0.011 RESID 53 (M): -2.107 0.078 1.393 -1.016 0.392 -0.114 RESID 54 (H): -2.799 -0.032 1.582 0.046 0.903 0.561 RESID 55 (Y): -1.206 -0.022 -0.818 2.143 1.245 1.095 RESID 56 (L): 0.437 ----- -0.503 1.458 0.243 -0.126 RESID 57 (G): -1.442 ----- 0.019 -0.599 ----- -0.619 RESID 58 (Q): -2.508 -0.219 -0.355 0.099 0.020 -0.274 RESID 59 (Y): -1.791 -0.303 -1.458 -0.172 -0.277 0.354 RESID 60 (I): -2.158 -0.376 -0.241 -0.251 0.398 -1.065 RESID 61 (M): -3.212 0.164 2.773 -0.820 -1.300 -0.321 RESID 62 (V): 1.059 0.097 0.929 0.395 0.127 0.912 RESID 63 (K): -1.524 0.109 -1.130 -0.602 -1.332 -0.342 RESID 64 (Q): 2.025 0.178 0.304 0.269 0.927 -0.272 RESID 65 (L): -6.094 0.198 0.829 0.316 1.374 0.600 RESID 66 (Y): -2.154 -0.071 -0.462 0.354 -0.764 -0.519 RESID 67 (D): 0.827 -0.403 -0.891 -0.169 0.392 0.082 RESID 68 (Q): -0.451 -0.272 0.052 -0.232 0.018 -0.310 RESID 69 (Q): -1.091 0.048 0.656 0.458 0.415 -0.041 RESID 70 (E): 5.009 -0.164 -0.507 -0.413 -0.260 0.661 RESID 71 (Q): -3.209 0.831 -2.247 1.129 0.144 -0.620 RESID 72 (H): -5.675 -0.179 -0.665 -1.157 1.190 -0.709 RESID 73 (M): -0.238 0.377 0.262 -0.784 -2.850 0.063 RESID 74 (V): -3.753 -0.656 0.617 1.495 0.035 -0.194 RESID 75 (Y): -0.170 -0.352 -0.067 0.499 -0.911 -0.628 RESID 76 (C): -4.795 0.171 -0.869 -2.669 1.260 -0.582 RESID 77 (G): 3.157 ----- -0.753 0.664 ----- 0.340 RESID 78 (G): -2.128 ----- -1.152 0.600 ----- -0.362 RESID 79 (D): -0.294 0.002 -0.935 -0.182 4.165 -0.036 RESID 80 (L): 3.928 -0.072 0.376 0.313 0.289 -0.372 RESID 81 (L): -1.267 -0.164 -0.107 0.601 1.144 0.903 RESID 82 (G): -0.838 ----- 1.011 0.618 ----- -0.295 RESID 83 (E): -0.488 -0.145 0.537 0.377 0.004 -0.444 RESID 84 (L): -1.453 -0.022 0.919 0.201 0.166 -0.149 RESID 85 (L): -0.388 -0.416 0.197 0.719 0.958 0.078 RESID 86 (G): 1.696 ----- 0.338 0.688 ----- -0.212 RESID 87 (R): -4.503 -0.019 -0.058 0.330 2.554 -0.164 RESID 88 (Q): -4.325 -0.381 1.157 0.364 0.626 -0.147 RESID 89 (S): -0.633 0.255 -0.069 0.007 0.298 0.081 RESID 90 (F): -0.083 -0.235 -2.153 0.468 -0.328 0.719 RESID 91 (S): 0.149 0.323 ----- -1.394 -1.867 0.875 RESID 92 (V): ----- -0.224 ----- -0.400 -0.789 ----- RESID 93 (K): -2.997 -0.403 0.509 -0.168 -1.597 0.297 RESID 94 (D): -2.878 -0.135 ----- 0.368 -0.269 -0.527 RESID 95 (P): ----- -0.273 ----- -0.046 -0.298 ----- RESID 96 (S): 1.188 -0.150 ----- 0.560 0.617 -0.262 RESID 97 (P): ----- 0.136 ----- 0.077 0.005 ----- RESID 98 (L): -0.726 -0.259 ----- -0.649 0.242 -0.735 RESID 99 (Y): 0.594 0.051 0.550 -0.840 -0.752 0.307 RESID 100 (D): -0.153 -0.050 -0.512 0.455 0.086 -0.286 RESID 101 (M): 0.639 -0.227 3.024 0.741 -1.083 -0.094 RESID 102 (L): 3.401 -0.493 -0.282 1.732 -0.814 0.515 RESID 103 (R): -1.346 -0.379 1.210 1.219 0.691 -0.546 RESID 104 (K): -3.759 0.082 -0.045 -0.454 1.586 -0.905 RESID 105 (N): -2.265 0.114 -2.558 -0.004 1.869 -0.111 RESID 106 (L): 1.379 -0.051 -0.231 0.380 -1.530 -0.594 RESID 107 (V): 0.980 0.101 -0.098 -1.701 2.592 -0.227 RESID 108 (T): -1.056 -0.182 0.231 1.427 -0.437 0.342 RESID 109 (L): 3.456 0.018 1.532 -0.104 -0.061 -0.039 RESID 110 (A): 3.627 0.249 1.324 0.967 -1.732 0.380 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 82 Average Difference: 0.758 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 93 Average Difference: -0.008 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 76 Average Difference: -0.057 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 87 Average Difference: -0.157 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.541 ppm Count: 80 Average Difference: -0.387 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 82 Average Difference: 0.030 +/- 0.482 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.071 2.698 RESID 24 (I): HA 4.149 4.149 4.490 -0.341 RESID 24 (I): C 175.650 175.650 175.672 -0.022 RESID 24 (I): CA 61.085 61.085 59.226 1.859 RESID 24 (I): CB 38.887 38.887 39.870 -0.983 RESID 24 (I): H 8.127 8.127 7.738 0.389 RESID 25 (N): N 121.926 121.926 120.585 1.341 RESID 25 (N): HA 4.717 4.717 4.709 0.008 RESID 25 (N): C 174.775 174.775 174.717 0.058 RESID 25 (N): CA 53.316 53.316 53.334 -0.018 RESID 25 (N): CB 39.252 39.252 38.049 1.203 RESID 25 (N): H 8.441 8.441 8.593 -0.152 RESID 26 (Q): N 118.882 118.882 116.504 2.378 RESID 26 (Q): HA 4.569 4.569 4.560 0.009 RESID 26 (Q): C 175.291 175.291 175.076 0.215 RESID 26 (Q): CA 55.531 55.531 53.543 1.988 RESID 26 (Q): CB 31.943 31.943 31.512 0.431 RESID 26 (Q): H 8.206 8.206 7.640 0.566 RESID 27 (V): N 114.037 114.037 116.107 -2.070 RESID 27 (V): HA 4.849 4.849 4.214 0.635 RESID 27 (V): C 173.900 173.900 174.962 -1.062 RESID 27 (V): CA 58.943 58.943 61.483 -2.540 RESID 27 (V): CB 35.761 35.761 32.756 3.005 RESID 27 (V): H 9.411 9.411 7.851 1.560 RESID 28 (R): N 121.820 121.820 121.391 0.429 RESID 28 (R): HA 5.453 5.453 4.520 0.933 RESID 28 (R): CA 52.421 52.421 54.060 -1.639 RESID 28 (R): CB 33.438 33.438 32.518 0.920 RESID 28 (R): H 8.904 8.904 8.284 0.620 RESID 29 (P): HA 4.996 4.996 4.627 0.369 RESID 29 (P): CA 61.767 61.767 62.117 -0.350 RESID 29 (P): CB 32.078 32.078 34.224 -2.146 RESID 30 (K): N 121.343 121.343 119.141 2.202 RESID 30 (K): HA 4.202 4.202 4.496 -0.294 RESID 30 (K): C 177.557 177.557 178.189 -0.632 RESID 30 (K): CA 57.645 57.645 54.876 2.769 RESID 30 (K): CB 33.858 33.858 34.064 -0.206 RESID 30 (K): H 8.479 8.479 8.290 0.189 RESID 31 (L): N 121.732 121.732 123.489 -1.757 RESID 31 (L): HA 4.066 4.066 4.027 0.039 RESID 31 (L): CA 59.993 59.993 59.363 0.630 RESID 31 (L): CB 39.677 39.677 39.932 -0.255 RESID 31 (L): H 8.621 8.621 8.912 -0.291 RESID 32 (P): HA 4.135 4.135 4.283 -0.148 RESID 32 (P): CA 66.355 66.355 65.443 0.912 RESID 32 (P): CB 31.303 31.303 31.312 -0.009 RESID 33 (L): N 113.389 113.389 117.838 -4.449 RESID 33 (L): HA 3.982 3.982 4.225 -0.243 RESID 33 (L): C 177.726 177.726 178.367 -0.641 RESID 33 (L): CA 55.985 55.985 57.130 -1.145 RESID 33 (L): CB 41.687 41.687 41.779 -0.092 RESID 33 (L): H 6.601 6.601 7.646 -1.045 RESID 34 (L): N 121.911 121.911 121.066 0.845 RESID 34 (L): HA 3.399 3.399 3.780 -0.381 RESID 34 (L): C 177.467 177.467 178.137 -0.670 RESID 34 (L): CA 58.071 58.071 58.227 -0.156 RESID 34 (L): CB 41.726 41.726 41.653 0.073 RESID 34 (L): H 8.414 8.414 8.622 -0.208 RESID 35 (K): N 115.046 115.046 118.986 -3.940 RESID 35 (K): HA 3.807 3.807 3.988 -0.181 RESID 35 (K): C 180.207 180.207 178.837 1.370 RESID 35 (K): CA 59.830 59.830 59.313 0.517 RESID 35 (K): CB 32.193 32.193 31.878 0.315 RESID 35 (K): H 7.981 7.981 7.845 0.136 RESID 36 (I): N 120.133 120.133 119.325 0.808 RESID 36 (I): HA 3.315 3.315 3.934 -0.619 RESID 36 (I): C 176.418 176.418 177.844 -1.426 RESID 36 (I): CA 64.315 64.315 64.900 -0.585 RESID 36 (I): CB 37.373 37.373 37.959 -0.586 RESID 36 (I): H 6.749 6.749 7.415 -0.666 RESID 37 (L): N 116.871 116.871 119.297 -2.426 RESID 37 (L): HA 3.535 3.535 4.040 -0.505 RESID 37 (L): C 180.263 180.263 179.253 1.010 RESID 37 (L): CA 58.102 58.102 57.286 0.816 RESID 37 (L): CB 38.981 38.981 40.758 -1.777 RESID 37 (L): H 7.643 7.643 7.517 0.126 RESID 38 (H): N 117.736 117.736 118.993 -1.257 RESID 38 (H): HA 4.662 4.662 4.304 0.358 RESID 38 (H): C 179.936 179.936 177.971 1.965 RESID 38 (H): CA 57.124 57.124 58.807 -1.683 RESID 38 (H): CB 30.617 30.617 30.041 0.576 RESID 38 (H): H 8.939 8.939 8.823 0.116 RESID 39 (A): N 124.182 124.182 120.913 3.269 RESID 39 (A): HA 4.254 4.254 4.185 0.069 RESID 39 (A): C 178.764 178.764 177.905 0.859 RESID 39 (A): CA 54.902 54.902 54.273 0.629 RESID 39 (A): CB 17.989 17.989 18.525 -0.536 RESID 39 (A): H 7.960 7.960 8.160 -0.200 RESID 40 (A): N 118.208 118.208 118.827 -0.619 RESID 40 (A): HA 4.422 4.422 4.414 0.008 RESID 40 (A): C 176.261 176.261 177.404 -1.143 RESID 40 (A): CA 51.956 51.956 50.988 0.968 RESID 40 (A): CB 20.906 20.906 19.733 1.173 RESID 40 (A): H 7.652 7.652 7.418 0.234 RESID 41 (G): N 104.057 104.057 107.063 -3.006 RESID 41 (G): C 174.412 174.412 174.459 -0.047 RESID 41 (G): CA 44.740 44.740 45.505 -0.765 RESID 41 (G): H 7.687 7.687 7.920 -0.233 RESID 42 (A): N 123.727 123.727 122.311 1.416 RESID 42 (A): HA 3.637 3.637 3.889 -0.252 RESID 42 (A): C 175.956 175.956 176.065 -0.109 RESID 42 (A): CA 52.536 52.536 51.482 1.054 RESID 42 (A): CB 19.127 19.127 19.729 -0.602 RESID 42 (A): H 7.569 7.569 7.927 -0.358 RESID 43 (Q): N 117.659 117.659 119.196 -1.537 RESID 43 (Q): HA 4.379 4.379 4.824 -0.445 RESID 43 (Q): C 175.528 175.528 175.969 -0.441 RESID 43 (Q): CA 54.500 54.500 54.468 0.032 RESID 43 (Q): CB 31.835 31.835 29.418 2.417 RESID 43 (Q): H 8.537 8.537 8.352 0.185 RESID 44 (G): N 108.246 108.246 112.346 -4.100 RESID 44 (G): C 174.073 174.073 172.937 1.136 RESID 44 (G): CA 44.500 44.500 45.451 -0.951 RESID 44 (G): H 8.545 8.545 8.466 0.079 RESID 45 (E): N 114.649 114.649 120.587 -5.938 RESID 45 (E): HA 4.610 4.610 3.629 0.981 RESID 45 (E): C 174.007 174.007 175.432 -1.425 RESID 45 (E): CA 56.851 56.851 54.988 1.863 RESID 45 (E): CB 32.797 32.797 29.726 3.071 RESID 45 (E): H 8.309 8.309 8.314 -0.005 RESID 46 (M): N 115.512 115.512 122.548 -7.036 RESID 46 (M): HA 5.060 5.060 4.497 0.563 RESID 46 (M): C 174.637 174.637 174.475 0.162 RESID 46 (M): CA 54.012 54.012 55.279 -1.267 RESID 46 (M): CB 35.618 35.618 31.479 4.139 RESID 46 (M): H 6.881 6.881 7.383 -0.502 RESID 47 (F): N 119.006 119.006 116.427 2.579 RESID 47 (F): HA 5.102 5.102 4.947 0.155 RESID 47 (F): C 175.742 175.742 174.104 1.638 RESID 47 (F): CA 57.167 57.167 55.565 1.602 RESID 47 (F): CB 46.737 46.737 40.378 6.359 RESID 47 (F): H 8.618 8.618 8.049 0.569 RESID 48 (T): N 110.826 110.826 116.216 -5.390 RESID 48 (T): HA 4.979 4.979 4.523 0.456 RESID 48 (T): C 176.666 176.666 176.108 0.558 RESID 48 (T): CA 60.870 60.870 61.604 -0.734 RESID 48 (T): CB 70.941 70.941 70.208 0.733 RESID 48 (T): H 9.140 9.140 8.520 0.620 RESID 49 (V): N 121.955 121.955 122.759 -0.804 RESID 49 (V): HA 3.386 3.386 3.563 -0.177 RESID 49 (V): C 177.726 177.726 178.028 -0.302 RESID 49 (V): CA 68.091 68.091 67.658 0.433 RESID 49 (V): CB 31.332 31.332 31.810 -0.478 RESID 49 (V): H 9.104 9.104 8.889 0.215 RESID 50 (K): N 118.624 118.624 117.475 1.149 RESID 50 (K): HA 3.952 3.952 3.990 -0.038 RESID 50 (K): C 180.060 180.060 178.803 1.257 RESID 50 (K): CA 60.196 60.196 59.643 0.553 RESID 50 (K): CB 32.557 32.557 31.944 0.613 RESID 50 (K): H 8.168 8.168 8.555 -0.387 RESID 51 (E): N 119.782 119.782 119.458 0.324 RESID 51 (E): HA 4.038 4.038 4.000 0.038 RESID 51 (E): C 178.583 178.583 178.782 -0.199 RESID 51 (E): CA 59.622 59.622 58.498 1.124 RESID 51 (E): CB 31.206 31.206 29.441 1.765 RESID 51 (E): H 7.884 7.884 7.705 0.179 RESID 52 (V): N 119.239 119.239 117.163 2.076 RESID 52 (V): HA 3.253 3.253 4.056 -0.803 RESID 52 (V): C 177.546 177.546 178.216 -0.670 RESID 52 (V): CA 67.725 67.725 66.413 1.312 RESID 52 (V): CB 31.073 31.073 31.568 -0.495 RESID 52 (V): H 8.268 8.268 8.258 0.010 RESID 53 (M): N 114.767 114.767 117.719 -2.952 RESID 53 (M): HA 4.191 4.191 4.066 0.125 RESID 53 (M): C 178.640 178.640 177.363 1.277 RESID 53 (M): CA 57.503 57.503 58.508 -1.005 RESID 53 (M): CB 32.543 32.543 32.249 0.294 RESID 53 (M): H 8.221 8.221 8.269 -0.048 RESID 54 (H): N 118.978 118.978 121.981 -3.003 RESID 54 (H): HA 4.140 4.140 4.121 0.019 RESID 54 (H): C 178.531 178.531 177.032 1.499 RESID 54 (H): CA 59.967 59.967 60.127 -0.161 RESID 54 (H): CB 30.180 30.180 29.243 0.937 RESID 54 (H): H 8.086 8.086 7.571 0.515 RESID 55 (Y): N 116.937 116.937 118.078 -1.141 RESID 55 (Y): HA 3.865 3.865 3.866 -0.001 RESID 55 (Y): C 177.684 177.684 178.560 -0.876 RESID 55 (Y): CA 63.483 63.483 60.927 2.556 RESID 55 (Y): CB 38.826 38.826 37.395 1.431 RESID 55 (Y): H 8.466 8.466 7.345 1.121 RESID 56 (L): N 121.122 121.122 119.986 1.136 RESID 56 (L): C 178.438 178.438 179.021 -0.583 RESID 56 (L): CA 58.625 58.625 58.058 0.567 RESID 56 (L): CB 41.698 41.698 41.291 0.407 RESID 56 (L): H 8.445 8.445 8.632 -0.187 RESID 57 (G): N 105.294 105.294 106.987 -1.693 RESID 57 (G): C 175.796 175.796 175.871 -0.075 RESID 57 (G): CA 46.882 46.882 47.512 -0.630 RESID 57 (G): H 7.630 7.630 8.404 -0.774 RESID 58 (Q): N 119.080 119.080 121.456 -2.376 RESID 58 (Q): HA 3.831 3.831 4.050 -0.219 RESID 58 (Q): C 177.478 177.478 177.940 -0.462 RESID 58 (Q): CA 58.471 58.471 58.306 0.165 RESID 58 (Q): CB 28.358 28.358 28.261 0.097 RESID 58 (Q): H 7.682 7.682 7.820 -0.138 RESID 59 (Y): N 121.140 121.140 123.114 -1.974 RESID 59 (Y): HA 3.809 3.809 4.188 -0.379 RESID 59 (Y): C 176.215 176.215 177.537 -1.322 RESID 59 (Y): CA 62.349 62.349 62.274 0.075 RESID 59 (Y): CB 38.397 38.397 38.609 -0.212 RESID 59 (Y): H 8.515 8.515 8.312 0.203 RESID 60 (I): N 116.941 116.941 119.520 -2.579 RESID 60 (I): HA 3.282 3.282 3.700 -0.418 RESID 60 (I): C 177.952 177.952 178.287 -0.335 RESID 60 (I): CA 65.516 65.516 66.049 -0.533 RESID 60 (I): CB 38.334 38.334 38.174 0.160 RESID 60 (I): H 7.589 7.589 8.610 -1.021 RESID 61 (M): N 115.944 115.944 119.122 -3.178 RESID 61 (M): HA 4.511 4.511 4.379 0.132 RESID 61 (M): C 180.579 180.579 178.102 2.477 RESID 61 (M): CA 57.598 57.598 59.110 -1.512 RESID 61 (M): CB 31.334 31.334 32.823 -1.489 RESID 61 (M): H 7.736 7.736 8.005 -0.269 RESID 62 (V): N 121.027 121.027 119.133 1.894 RESID 62 (V): HA 3.835 3.835 3.752 0.083 RESID 62 (V): C 178.786 178.786 177.855 0.931 RESID 62 (V): CA 65.635 65.635 65.614 0.021 RESID 62 (V): CB 31.692 31.692 31.629 0.063 RESID 62 (V): H 9.046 9.046 8.186 0.860 RESID 63 (K): N 116.925 116.925 117.964 -1.039 RESID 63 (K): HA 4.055 4.055 4.082 -0.027 RESID 63 (K): C 174.784 174.784 175.848 -1.064 RESID 63 (K): CA 55.877 55.877 56.342 -0.465 RESID 63 (K): CB 31.179 31.179 32.555 -1.376 RESID 63 (K): H 7.835 7.835 8.209 -0.374 RESID 64 (Q): N 115.390 115.390 114.181 1.209 RESID 64 (Q): HA 3.652 3.652 3.777 -0.125 RESID 64 (Q): C 175.550 175.550 175.337 0.213 RESID 64 (Q): CA 56.698 56.698 56.745 -0.047 RESID 64 (Q): CB 26.101 26.101 25.723 0.378 RESID 64 (Q): H 7.664 7.664 7.914 -0.250 RESID 65 (L): N 115.745 115.745 118.279 -2.534 RESID 65 (L): HA 4.443 4.443 4.366 0.077 RESID 65 (L): C 175.979 175.979 175.318 0.661 RESID 65 (L): CA 54.475 54.475 53.464 1.012 RESID 65 (L): CB 41.665 41.665 42.083 -0.418 RESID 65 (L): H 8.060 8.060 7.418 0.642 RESID 66 (Y): N 113.559 113.559 116.202 -2.643 RESID 66 (Y): HA 5.270 5.270 4.753 0.517 RESID 66 (Y): C 174.107 174.107 175.361 -1.254 RESID 66 (Y): CA 54.569 54.569 54.929 -0.360 RESID 66 (Y): CB 39.535 39.535 38.990 0.545 RESID 66 (Y): H 6.881 6.881 6.740 0.141 RESID 67 (D): N 122.377 122.377 119.856 2.521 RESID 67 (D): HA 4.428 4.428 4.758 -0.330 RESID 67 (D): C 176.779 176.779 177.295 -0.516 RESID 67 (D): CA 53.867 53.867 54.219 -0.352 RESID 67 (D): CB 43.117 43.117 43.236 -0.118 RESID 67 (D): H 8.311 8.311 8.361 -0.050 RESID 68 (Q): N 123.286 123.286 122.284 1.002 RESID 68 (Q): HA 3.891 3.891 4.240 -0.349 RESID 68 (Q): C 177.122 177.122 177.644 -0.522 RESID 68 (Q): CA 58.767 58.767 58.203 0.564 RESID 68 (Q): CB 28.883 28.883 28.730 0.153 RESID 68 (Q): H 8.564 8.564 8.768 -0.204 RESID 69 (Q): N 115.517 115.517 116.551 -1.034 RESID 69 (Q): HA 4.338 4.338 4.371 -0.033 RESID 69 (Q): C 176.272 176.272 176.352 -0.080 RESID 69 (Q): CA 56.914 56.914 56.389 0.525 RESID 69 (Q): CB 29.828 29.828 30.254 -0.426 RESID 69 (Q): H 8.365 8.365 8.426 -0.061 RESID 70 (E): N 122.421 122.421 118.972 3.449 RESID 70 (E): HA 4.472 4.472 4.715 -0.243 RESID 70 (E): C 175.832 175.832 176.384 -0.552 RESID 70 (E): CA 54.974 54.974 55.184 -0.210 RESID 70 (E): CB 29.537 29.537 29.964 -0.427 RESID 70 (E): H 8.227 8.227 8.021 0.206 RESID 71 (Q): N 119.320 119.320 122.826 -3.506 RESID 71 (Q): HA 4.436 4.436 3.943 0.493 RESID 71 (Q): C 174.308 174.308 176.811 -2.503 RESID 71 (Q): CA 59.391 59.391 58.361 1.030 RESID 71 (Q): CB 28.075 28.075 28.191 -0.116 RESID 71 (Q): H 8.209 8.209 8.935 -0.726 RESID 72 (H): N 109.930 109.930 115.326 -5.396 RESID 72 (H): HA 4.193 4.193 4.397 -0.204 RESID 72 (H): C 173.866 173.866 174.626 -0.760 RESID 72 (H): CA 56.032 56.032 57.062 -1.030 RESID 72 (H): CB 31.037 31.037 29.836 1.201 RESID 72 (H): H 7.392 7.392 8.130 -0.738 RESID 73 (M): N 119.471 119.471 119.895 -0.424 RESID 73 (M): HA 4.592 4.592 4.174 0.418 RESID 73 (M): C 174.242 174.242 173.924 0.318 RESID 73 (M): CA 52.955 52.955 53.944 -0.989 RESID 73 (M): CB 31.351 31.351 34.091 -2.740 RESID 73 (M): H 7.693 7.693 7.663 0.030 RESID 74 (V): N 122.811 122.811 126.201 -3.390 RESID 74 (V): HA 3.925 3.925 4.142 -0.217 RESID 74 (V): C 174.851 174.851 173.632 1.219 RESID 74 (V): CA 61.355 61.355 60.907 0.448 RESID 74 (V): CB 32.479 32.479 33.236 -0.757 RESID 74 (V): H 8.444 8.444 8.572 -0.128 RESID 75 (Y): N 125.895 125.895 124.856 1.039 RESID 75 (Y): HA 4.766 4.766 5.069 -0.303 RESID 75 (Y): C 174.923 174.923 175.185 -0.262 RESID 75 (Y): CA 57.567 57.567 57.346 0.221 RESID 75 (Y): CB 38.494 38.494 42.030 -3.536 RESID 75 (Y): H 8.253 8.253 8.251 0.002 RESID 76 (C): N 116.829 116.829 115.273 1.556 RESID 76 (C): HA 4.748 4.748 4.650 0.098 RESID 76 (C): C 174.231 174.231 175.072 -0.841 RESID 76 (C): CA 55.950 55.950 58.600 -2.650 RESID 76 (C): CB 29.488 29.488 31.585 -2.097 RESID 76 (C): H 8.269 8.269 8.875 -0.606 RESID 77 (G): N 111.816 111.816 110.522 1.294 RESID 77 (G): C 174.662 174.662 174.582 0.080 RESID 77 (G): CA 47.002 47.002 46.089 0.913 RESID 77 (G): H 8.506 8.506 8.398 0.108 RESID 78 (G): N 113.070 113.070 106.437 6.633 RESID 78 (G): C 172.811 172.811 174.384 -1.573 RESID 78 (G): CA 45.562 45.562 44.624 0.938 RESID 78 (G): H 8.893 8.893 8.255 0.638 RESID 79 (D): N 119.638 119.638 120.559 -0.921 RESID 79 (D): HA 4.889 4.889 4.768 0.121 RESID 79 (D): C 176.302 176.302 177.807 -1.505 RESID 79 (D): CA 52.930 52.930 53.413 -0.483 RESID 79 (D): CB 47.082 47.082 42.359 4.723 RESID 79 (D): H 7.797 7.797 7.845 -0.048 RESID 80 (L): N 128.693 128.693 121.683 7.010 RESID 80 (L): HA 4.074 4.074 4.150 -0.076 RESID 80 (L): C 179.059 179.059 178.713 0.346 RESID 80 (L): CA 58.408 58.408 57.623 0.785 RESID 80 (L): CB 42.289 42.289 41.392 0.897 RESID 80 (L): H 8.587 8.587 8.921 -0.334 RESID 81 (L): N 118.808 118.808 120.448 -1.640 RESID 81 (L): HA 3.871 3.871 3.934 -0.063 RESID 81 (L): C 178.542 178.542 178.173 0.369 RESID 81 (L): CA 58.456 58.456 57.832 0.624 RESID 81 (L): CB 42.517 42.517 41.232 1.285 RESID 81 (L): H 9.987 9.987 8.269 1.718 RESID 82 (G): N 105.718 105.718 106.534 -0.816 RESID 82 (G): C 176.907 176.907 175.919 0.988 RESID 82 (G): CA 47.887 47.887 47.272 0.615 RESID 82 (G): H 7.572 7.572 7.881 -0.309 RESID 83 (E): N 121.784 121.784 122.234 -0.450 RESID 83 (E): HA 3.988 3.988 4.122 -0.134 RESID 83 (E): C 179.215 179.215 178.848 0.367 RESID 83 (E): CA 58.838 58.838 58.434 0.404 RESID 83 (E): CB 29.385 29.385 29.383 0.002 RESID 83 (E): H 7.531 7.531 8.000 -0.469 RESID 84 (L): N 118.571 118.571 119.976 -1.405 RESID 84 (L): HA 4.035 4.035 4.070 -0.035 RESID 84 (L): C 178.842 178.842 177.843 0.999 RESID 84 (L): CA 57.207 57.207 56.999 0.207 RESID 84 (L): CB 42.255 42.255 42.126 0.129 RESID 84 (L): H 7.726 7.726 7.860 -0.134 RESID 85 (L): N 115.231 115.231 114.610 0.621 RESID 85 (L): HA 3.819 3.819 4.231 -0.412 RESID 85 (L): C 177.773 177.773 177.801 -0.028 RESID 85 (L): CA 55.997 55.997 55.029 0.968 RESID 85 (L): CB 43.697 43.697 42.502 1.195 RESID 85 (L): H 8.098 8.098 7.984 0.114 RESID 86 (G): N 107.700 107.700 107.039 0.661 RESID 86 (G): C 174.143 174.143 174.260 -0.117 RESID 86 (G): CA 46.221 46.221 45.993 0.228 RESID 86 (G): H 7.993 7.993 8.153 -0.160 RESID 87 (R): N 113.457 113.457 120.467 -7.010 RESID 87 (R): HA 4.655 4.655 4.656 -0.001 RESID 87 (R): C 174.720 174.720 175.793 -1.073 RESID 87 (R): CA 54.040 54.040 54.229 -0.189 RESID 87 (R): CB 34.139 34.139 32.013 2.126 RESID 87 (R): H 7.420 7.420 7.665 -0.245 RESID 88 (Q): N 116.390 116.390 121.559 -5.169 RESID 88 (Q): HA 4.074 4.074 4.407 -0.333 RESID 88 (Q): C 175.946 175.946 174.711 1.235 RESID 88 (Q): CA 56.932 56.932 55.983 0.948 RESID 88 (Q): CB 29.695 29.695 28.912 0.783 RESID 88 (Q): H 8.680 8.680 8.786 -0.106 RESID 89 (S): N 110.868 110.868 112.177 -1.309 RESID 89 (S): HA 5.434 5.434 5.221 0.213 RESID 89 (S): C 173.062 173.062 173.119 -0.057 RESID 89 (S): CA 56.819 56.819 56.368 0.451 RESID 89 (S): CB 66.322 66.322 66.518 -0.196 RESID 89 (S): H 7.643 7.643 7.461 0.182 RESID 90 (F): N 115.543 115.543 117.056 -1.513 RESID 90 (F): HA 4.696 4.696 4.931 -0.235 RESID 90 (F): C 170.352 170.352 172.882 -2.530 RESID 90 (F): CA 57.382 57.382 57.237 0.145 RESID 90 (F): CB 40.007 40.007 40.776 -0.769 RESID 90 (F): H 8.563 8.563 8.587 -0.024 RESID 91 (S): N 113.760 113.760 113.956 -0.196 RESID 91 (S): HA 5.360 5.360 5.063 0.297 RESID 91 (S): CA 54.621 54.621 56.098 -1.477 RESID 91 (S): CB 65.235 65.235 67.077 -1.842 RESID 91 (S): H 8.971 8.971 8.238 0.733 RESID 92 (V): HA 3.897 3.897 4.194 -0.297 RESID 92 (V): CA 64.112 64.112 64.077 0.035 RESID 92 (V): CB 31.017 31.017 31.477 -0.460 RESID 93 (K): N 116.633 116.633 120.188 -3.555 RESID 93 (K): HA 3.965 3.965 4.458 -0.493 RESID 93 (K): C 177.088 177.088 176.262 0.826 RESID 93 (K): CA 57.231 57.231 56.713 0.518 RESID 93 (K): CB 32.007 32.007 33.539 -1.532 RESID 93 (K): H 8.072 8.072 7.796 0.276 RESID 94 (D): N 115.257 115.257 119.531 -4.274 RESID 94 (D): HA 4.975 4.975 5.170 -0.195 RESID 94 (D): CA 51.255 51.255 51.275 -0.020 RESID 94 (D): CB 41.242 41.242 41.488 -0.246 RESID 94 (D): H 7.449 7.449 8.066 -0.617 RESID 95 (P): HA 4.427 4.427 4.712 -0.285 RESID 95 (P): CA 63.352 63.352 63.633 -0.281 RESID 95 (P): CB 32.055 32.055 32.669 -0.614 RESID 96 (S): N 118.817 118.817 117.292 1.525 RESID 96 (S): HA 4.222 4.222 4.285 -0.063 RESID 96 (S): CA 64.292 64.292 63.777 0.515 RESID 96 (S): CB 61.726 61.726 61.124 0.602 RESID 96 (S): H 8.060 8.060 8.454 -0.394 RESID 97 (P): HA 4.351 4.351 4.177 0.174 RESID 97 (P): CA 65.764 65.764 65.843 -0.079 RESID 97 (P): CB 31.316 31.316 31.503 -0.187 RESID 98 (L): N 117.964 117.964 118.577 -0.613 RESID 98 (L): HA 3.628 3.628 3.903 -0.275 RESID 98 (L): CA 57.147 57.147 57.497 -0.350 RESID 98 (L): CB 41.472 41.472 41.811 -0.339 RESID 98 (L): H 7.127 7.127 7.845 -0.718 RESID 99 (Y): N 118.182 118.182 117.700 0.482 RESID 99 (Y): HA 4.160 4.160 4.073 0.087 RESID 99 (Y): C 178.914 178.914 178.169 0.745 RESID 99 (Y): CA 60.912 60.912 62.158 -1.246 RESID 99 (Y): CB 36.928 36.928 37.847 -0.919 RESID 99 (Y): H 7.594 7.594 7.534 0.060 RESID 100 (D): N 119.704 119.704 119.564 0.140 RESID 100 (D): HA 4.322 4.322 4.367 -0.045 RESID 100 (D): C 177.737 177.737 178.420 -0.683 RESID 100 (D): CA 57.639 57.639 57.152 0.487 RESID 100 (D): CB 40.893 40.893 40.898 -0.005 RESID 100 (D): H 8.262 8.262 8.691 -0.429 RESID 101 (M): N 118.844 118.844 119.560 -0.716 RESID 101 (M): HA 3.974 3.974 4.178 -0.204 RESID 101 (M): C 180.080 180.080 177.111 2.969 RESID 101 (M): CA 59.109 59.109 58.693 0.416 RESID 101 (M): CB 31.566 31.566 32.857 -1.291 RESID 101 (M): H 7.276 7.276 7.527 -0.251 RESID 102 (L): N 121.869 121.869 114.111 7.758 RESID 102 (L): HA 3.702 3.702 4.584 -0.882 RESID 102 (L): C 178.566 178.566 178.411 0.155 RESID 102 (L): CA 58.646 58.646 56.246 2.400 RESID 102 (L): CB 41.243 41.243 41.518 -0.275 RESID 102 (L): H 8.497 8.497 7.936 0.561 RESID 103 (R): N 117.292 117.292 119.779 -2.487 RESID 103 (R): HA 3.960 3.960 4.408 -0.448 RESID 103 (R): C 178.818 178.818 177.708 1.110 RESID 103 (R): CA 59.269 59.269 57.804 1.465 RESID 103 (R): CB 30.031 30.031 29.260 0.771 RESID 103 (R): H 7.902 7.902 8.573 -0.671 RESID 104 (K): N 114.385 114.385 118.114 -3.729 RESID 104 (K): HA 4.230 4.230 4.081 0.149 RESID 104 (K): C 177.556 177.556 177.642 -0.086 RESID 104 (K): CA 57.648 57.648 58.307 -0.659 RESID 104 (K): CB 34.160 34.160 32.358 1.802 RESID 104 (K): H 7.176 7.176 7.939 -0.763 RESID 105 (N): N 114.310 114.310 116.874 -2.564 RESID 105 (N): HA 4.748 4.748 4.624 0.124 RESID 105 (N): C 172.822 172.822 175.620 -2.798 RESID 105 (N): CA 54.721 54.721 54.911 -0.190 RESID 105 (N): CB 42.360 42.360 40.287 2.073 RESID 105 (N): H 7.669 7.669 7.812 -0.143 RESID 106 (L): N 118.690 118.690 117.133 1.557 RESID 106 (L): HA 4.740 4.740 4.790 -0.050 RESID 106 (L): C 175.658 175.658 175.897 -0.239 RESID 106 (L): CA 54.270 54.270 53.845 0.425 RESID 106 (L): CB 43.390 43.390 44.496 -1.107 RESID 106 (L): H 7.464 7.464 7.875 -0.411 RESID 107 (V): N 122.918 122.918 123.102 -0.184 RESID 107 (V): HA 4.195 4.195 4.069 0.126 RESID 107 (V): C 176.054 176.054 176.186 -0.132 RESID 107 (V): CA 62.107 62.107 63.589 -1.482 RESID 107 (V): CB 33.327 33.327 31.410 1.917 RESID 107 (V): H 8.201 8.201 8.484 -0.283 RESID 108 (T): N 121.137 121.137 121.452 -0.315 RESID 108 (T): HA 4.333 4.333 4.554 -0.221 RESID 108 (T): C 174.216 174.216 173.607 0.609 RESID 108 (T): CA 62.534 62.534 60.942 1.592 RESID 108 (T): CB 69.689 69.689 69.947 -0.258 RESID 108 (T): H 8.532 8.532 8.281 0.251 RESID 109 (L): N 125.668 125.668 122.846 2.822 RESID 109 (L): HA 4.356 4.356 4.653 -0.297 RESID 109 (L): C 176.523 176.523 175.251 1.272 RESID 109 (L): CA 54.909 54.909 54.561 0.348 RESID 109 (L): CB 42.289 42.289 42.642 -0.353 RESID 109 (L): H 8.322 8.322 8.416 -0.094 RESID 110 (A): N 125.196 125.196 123.110 2.086 RESID 110 (A): HA 4.365 4.365 3.915 0.450 RESID 110 (A): C 176.847 176.847 175.807 1.040 RESID 110 (A): CA 52.445 52.445 51.192 1.253 RESID 110 (A): CB 19.617 19.617 20.071 -0.454 RESID 110 (A): H 8.265 8.265 8.009 0.256 N HA C CA CB H RESID 25 (N): 1.341 0.008 0.058 -0.018 1.203 -0.152 RESID 26 (Q): 2.378 0.009 0.215 1.988 0.431 0.566 RESID 27 (V): -2.070 0.635 -1.062 -2.540 3.005 1.560 RESID 28 (R): 0.429 0.933 ----- -1.639 0.920 0.620 RESID 29 (P): ----- 0.369 ----- -0.350 -2.146 ----- RESID 30 (K): 2.202 -0.294 -0.632 2.769 -0.206 0.189 RESID 31 (L): -1.757 0.039 ----- 0.630 -0.255 -0.291 RESID 32 (P): ----- -0.148 ----- 0.912 -0.009 ----- RESID 33 (L): -4.449 -0.243 -0.641 -1.145 -0.092 -1.045 RESID 34 (L): 0.845 -0.381 -0.670 -0.156 0.073 -0.208 RESID 35 (K): -3.940 -0.181 1.370 0.517 0.315 0.136 RESID 36 (I): 0.808 -0.619 -1.426 -0.585 -0.586 -0.666 RESID 37 (L): -2.426 -0.505 1.010 0.816 -1.777 0.126 RESID 38 (H): -1.257 0.358 1.965 -1.683 0.576 0.116 RESID 39 (A): 3.269 0.069 0.859 0.629 -0.536 -0.200 RESID 40 (A): -0.619 0.008 -1.143 0.968 1.173 0.234 RESID 41 (G): -3.006 ----- -0.047 -0.765 ----- -0.233 RESID 42 (A): 1.416 -0.252 -0.109 1.054 -0.602 -0.358 RESID 43 (Q): -1.537 -0.445 -0.441 0.032 2.417 0.185 RESID 44 (G): -4.100 ----- 1.136 -0.951 ----- 0.079 RESID 45 (E): -5.938 0.981 -1.425 1.863 3.071 -0.005 RESID 46 (M): -7.036 0.563 0.162 -1.267 4.139 -0.502 RESID 47 (F): 2.579 0.155 1.638 1.602 6.359 0.569 RESID 48 (T): -5.390 0.456 0.558 -0.734 0.733 0.620 RESID 49 (V): -0.804 -0.177 -0.302 0.433 -0.478 0.215 RESID 50 (K): 1.149 -0.038 1.257 0.553 0.613 -0.387 RESID 51 (E): 0.324 0.038 -0.199 1.124 1.765 0.179 RESID 52 (V): 2.076 -0.803 -0.670 1.312 -0.495 0.010 RESID 53 (M): -2.952 0.125 1.277 -1.005 0.294 -0.048 RESID 54 (H): -3.003 0.019 1.499 -0.161 0.937 0.515 RESID 55 (Y): -1.141 -0.001 -0.876 2.556 1.431 1.121 RESID 56 (L): 1.136 ----- -0.583 0.567 0.407 -0.187 RESID 57 (G): -1.693 ----- -0.075 -0.630 ----- -0.774 RESID 58 (Q): -2.376 -0.219 -0.462 0.165 0.097 -0.138 RESID 59 (Y): -1.974 -0.379 -1.322 0.075 -0.212 0.203 RESID 60 (I): -2.579 -0.418 -0.335 -0.533 0.160 -1.021 RESID 61 (M): -3.178 0.132 2.477 -1.512 -1.489 -0.269 RESID 62 (V): 1.894 0.083 0.931 0.021 0.063 0.860 RESID 63 (K): -1.039 -0.027 -1.064 -0.465 -1.376 -0.374 RESID 64 (Q): 1.209 -0.125 0.213 -0.047 0.378 -0.250 RESID 65 (L): -2.534 0.077 0.661 1.012 -0.418 0.642 RESID 66 (Y): -2.643 0.517 -1.254 -0.360 0.545 0.141 RESID 67 (D): 2.521 -0.330 -0.516 -0.352 -0.118 -0.050 RESID 68 (Q): 1.002 -0.349 -0.522 0.564 0.153 -0.204 RESID 69 (Q): -1.034 -0.033 -0.080 0.525 -0.426 -0.061 RESID 70 (E): 3.449 -0.243 -0.552 -0.210 -0.427 0.206 RESID 71 (Q): -3.506 0.493 -2.503 1.030 -0.116 -0.726 RESID 72 (H): -5.396 -0.204 -0.760 -1.030 1.201 -0.738 RESID 73 (M): -0.424 0.418 0.318 -0.989 -2.740 0.030 RESID 74 (V): -3.390 -0.217 1.219 0.448 -0.757 -0.128 RESID 75 (Y): 1.039 -0.303 -0.262 0.221 -3.536 0.002 RESID 76 (C): 1.556 0.098 -0.841 -2.650 -2.097 -0.606 RESID 77 (G): 1.294 ----- 0.080 0.913 ----- 0.108 RESID 78 (G): 6.633 ----- -1.573 0.938 ----- 0.638 RESID 79 (D): -0.921 0.121 -1.505 -0.483 4.723 -0.048 RESID 80 (L): 7.010 -0.076 0.346 0.785 0.897 -0.334 RESID 81 (L): -1.640 -0.063 0.369 0.624 1.285 1.718 RESID 82 (G): -0.816 ----- 0.988 0.615 ----- -0.309 RESID 83 (E): -0.450 -0.134 0.367 0.404 0.002 -0.469 RESID 84 (L): -1.405 -0.035 0.999 0.207 0.129 -0.134 RESID 85 (L): 0.621 -0.412 -0.028 0.968 1.195 0.114 RESID 86 (G): 0.661 ----- -0.117 0.228 ----- -0.160 RESID 87 (R): -7.010 -0.001 -1.073 -0.189 2.126 -0.245 RESID 88 (Q): -5.169 -0.333 1.235 0.948 0.783 -0.106 RESID 89 (S): -1.309 0.213 -0.057 0.451 -0.196 0.182 RESID 90 (F): -1.513 -0.235 -2.530 0.145 -0.769 -0.024 RESID 91 (S): -0.196 0.297 ----- -1.477 -1.842 0.733 RESID 92 (V): ----- -0.297 ----- 0.035 -0.460 ----- RESID 93 (K): -3.555 -0.493 0.826 0.518 -1.532 0.276 RESID 94 (D): -4.274 -0.195 ----- -0.020 -0.246 -0.617 RESID 95 (P): ----- -0.285 ----- -0.281 -0.614 ----- RESID 96 (S): 1.525 -0.063 ----- 0.515 0.602 -0.394 RESID 97 (P): ----- 0.174 ----- -0.079 -0.187 ----- RESID 98 (L): -0.613 -0.275 ----- -0.350 -0.339 -0.718 RESID 99 (Y): 0.482 0.087 0.745 -1.246 -0.919 0.060 RESID 100 (D): 0.140 -0.045 -0.683 0.487 -0.005 -0.429 RESID 101 (M): -0.716 -0.204 2.969 0.416 -1.291 -0.251 RESID 102 (L): 7.758 -0.882 0.155 2.400 -0.275 0.561 RESID 103 (R): -2.487 -0.448 1.110 1.465 0.771 -0.671 RESID 104 (K): -3.729 0.149 -0.086 -0.659 1.802 -0.763 RESID 105 (N): -2.564 0.124 -2.798 -0.190 2.073 -0.143 RESID 106 (L): 1.557 -0.050 -0.239 0.425 -1.107 -0.411 RESID 107 (V): -0.184 0.126 -0.132 -1.482 1.917 -0.283 RESID 108 (T): -0.315 -0.221 0.609 1.592 -0.258 0.251 RESID 109 (L): 2.822 -0.297 1.272 0.348 -0.353 -0.094 RESID 110 (A): 2.086 0.450 1.040 1.253 -0.454 0.256 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 82 Average Difference: 0.660 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 93 Average Difference: -0.008 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 76 Average Difference: -0.004 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 87 Average Difference: -0.169 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 80 Average Difference: -0.226 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 82 Average Difference: 0.022 +/- 0.502 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.557 2.212 RESID 24 (I): HA 4.149 4.149 4.568 -0.419 RESID 24 (I): C 175.650 175.650 175.428 0.222 RESID 24 (I): CA 61.085 61.085 59.968 1.117 RESID 24 (I): CB 38.887 38.887 41.181 -2.294 RESID 24 (I): H 8.127 8.127 8.213 -0.086 RESID 25 (N): N 121.926 121.926 121.241 0.685 RESID 25 (N): HA 4.717 4.717 4.720 -0.003 RESID 25 (N): C 174.775 174.775 174.502 0.273 RESID 25 (N): CA 53.316 53.316 53.192 0.124 RESID 25 (N): CB 39.252 39.252 37.918 1.334 RESID 25 (N): H 8.441 8.441 8.603 -0.162 RESID 26 (Q): N 118.882 118.882 116.775 2.107 RESID 26 (Q): HA 4.569 4.569 4.591 -0.022 RESID 26 (Q): C 175.291 175.291 174.766 0.525 RESID 26 (Q): CA 55.531 55.531 53.815 1.716 RESID 26 (Q): CB 31.943 31.943 30.547 1.396 RESID 26 (Q): H 8.206 8.206 7.693 0.513 RESID 27 (V): N 114.037 114.037 119.418 -5.381 RESID 27 (V): HA 4.849 4.849 4.570 0.279 RESID 27 (V): C 173.900 173.900 175.495 -1.595 RESID 27 (V): CA 58.943 58.943 60.799 -1.856 RESID 27 (V): CB 35.761 35.761 33.224 2.537 RESID 27 (V): H 9.411 9.411 8.237 1.174 RESID 28 (R): N 121.820 121.820 120.040 1.780 RESID 28 (R): HA 5.453 5.453 4.470 0.983 RESID 28 (R): CA 52.421 52.421 53.865 -1.444 RESID 28 (R): CB 33.438 33.438 32.862 0.576 RESID 28 (R): H 8.904 8.904 8.259 0.645 RESID 29 (P): HA 4.996 4.996 4.681 0.315 RESID 29 (P): CA 61.767 61.767 62.099 -0.332 RESID 29 (P): CB 32.078 32.078 33.142 -1.063 RESID 30 (K): N 121.343 121.343 118.637 2.706 RESID 30 (K): HA 4.202 4.202 4.393 -0.191 RESID 30 (K): C 177.557 177.557 178.057 -0.500 RESID 30 (K): CA 57.645 57.645 55.452 2.193 RESID 30 (K): CB 33.858 33.858 33.256 0.602 RESID 30 (K): H 8.479 8.479 8.297 0.182 RESID 31 (L): N 121.732 121.732 121.050 0.682 RESID 31 (L): HA 4.066 4.066 4.011 0.055 RESID 31 (L): CA 59.993 59.993 59.657 0.335 RESID 31 (L): CB 39.677 39.677 39.256 0.421 RESID 31 (L): H 8.621 8.621 8.797 -0.176 RESID 32 (P): HA 4.135 4.135 4.284 -0.149 RESID 32 (P): CA 66.355 66.355 65.490 0.865 RESID 32 (P): CB 31.303 31.303 31.300 0.003 RESID 33 (L): N 113.389 113.389 119.462 -6.073 RESID 33 (L): HA 3.982 3.982 4.139 -0.157 RESID 33 (L): C 177.726 177.726 178.829 -1.103 RESID 33 (L): CA 55.985 55.985 57.448 -1.463 RESID 33 (L): CB 41.687 41.687 41.703 -0.016 RESID 33 (L): H 6.601 6.601 7.506 -0.905 RESID 34 (L): N 121.911 121.911 120.808 1.103 RESID 34 (L): HA 3.399 3.399 3.738 -0.339 RESID 34 (L): C 177.467 177.467 178.208 -0.741 RESID 34 (L): CA 58.071 58.071 58.269 -0.198 RESID 34 (L): CB 41.726 41.726 41.647 0.079 RESID 34 (L): H 8.414 8.414 8.627 -0.213 RESID 35 (K): N 115.046 115.046 119.002 -3.956 RESID 35 (K): HA 3.807 3.807 3.937 -0.130 RESID 35 (K): C 180.207 180.207 178.752 1.455 RESID 35 (K): CA 59.830 59.830 59.511 0.319 RESID 35 (K): CB 32.193 32.193 31.873 0.320 RESID 35 (K): H 7.981 7.981 7.805 0.176 RESID 36 (I): N 120.133 120.133 118.864 1.269 RESID 36 (I): HA 3.315 3.315 3.705 -0.390 RESID 36 (I): C 176.418 176.418 178.047 -1.629 RESID 36 (I): CA 64.315 64.315 64.593 -0.278 RESID 36 (I): CB 37.373 37.373 37.905 -0.532 RESID 36 (I): H 6.749 6.749 7.302 -0.553 RESID 37 (L): N 116.871 116.871 118.816 -1.945 RESID 37 (L): HA 3.535 3.535 3.664 -0.129 RESID 37 (L): C 180.263 180.263 178.930 1.333 RESID 37 (L): CA 58.102 58.102 57.797 0.305 RESID 37 (L): CB 38.981 38.981 41.562 -2.581 RESID 37 (L): H 7.643 7.643 7.336 0.307 RESID 38 (H): N 117.736 117.736 119.280 -1.544 RESID 38 (H): HA 4.662 4.662 4.240 0.422 RESID 38 (H): C 179.936 179.936 177.892 2.044 RESID 38 (H): CA 57.124 57.124 58.914 -1.790 RESID 38 (H): CB 30.617 30.617 30.045 0.572 RESID 38 (H): H 8.939 8.939 8.739 0.200 RESID 39 (A): N 124.182 124.182 121.302 2.880 RESID 39 (A): HA 4.254 4.254 4.245 0.009 RESID 39 (A): C 178.764 178.764 178.047 0.717 RESID 39 (A): CA 54.902 54.902 54.262 0.640 RESID 39 (A): CB 17.989 17.989 18.656 -0.667 RESID 39 (A): H 7.960 7.960 8.035 -0.075 RESID 40 (A): N 118.208 118.208 118.590 -0.382 RESID 40 (A): HA 4.422 4.422 4.443 -0.021 RESID 40 (A): C 176.261 176.261 177.686 -1.425 RESID 40 (A): CA 51.956 51.956 51.651 0.305 RESID 40 (A): CB 20.906 20.906 19.186 1.720 RESID 40 (A): H 7.652 7.652 7.072 0.580 RESID 41 (G): N 104.057 104.057 106.583 -2.526 RESID 41 (G): C 174.412 174.412 174.356 0.056 RESID 41 (G): CA 44.740 44.740 45.383 -0.643 RESID 41 (G): H 7.687 7.687 7.864 -0.177 RESID 42 (A): N 123.727 123.727 122.383 1.344 RESID 42 (A): HA 3.637 3.637 3.860 -0.223 RESID 42 (A): C 175.956 175.956 176.340 -0.384 RESID 42 (A): CA 52.536 52.536 50.693 1.843 RESID 42 (A): CB 19.127 19.127 19.716 -0.589 RESID 42 (A): H 7.569 7.569 7.894 -0.325 RESID 43 (Q): N 117.659 117.659 118.813 -1.154 RESID 43 (Q): HA 4.379 4.379 4.832 -0.453 RESID 43 (Q): C 175.528 175.528 176.279 -0.751 RESID 43 (Q): CA 54.500 54.500 54.589 -0.089 RESID 43 (Q): CB 31.835 31.835 29.435 2.400 RESID 43 (Q): H 8.537 8.537 8.340 0.197 RESID 44 (G): N 108.246 108.246 109.935 -1.689 RESID 44 (G): C 174.073 174.073 173.473 0.600 RESID 44 (G): CA 44.500 44.500 45.923 -1.423 RESID 44 (G): H 8.545 8.545 8.710 -0.165 RESID 45 (E): N 114.649 114.649 121.719 -7.070 RESID 45 (E): HA 4.610 4.610 3.853 0.757 RESID 45 (E): C 174.007 174.007 176.288 -2.281 RESID 45 (E): CA 56.851 56.851 54.990 1.861 RESID 45 (E): CB 32.797 32.797 30.416 2.381 RESID 45 (E): H 8.309 8.309 8.113 0.196 RESID 46 (M): N 115.512 115.512 119.190 -3.678 RESID 46 (M): HA 5.060 5.060 4.410 0.650 RESID 46 (M): C 174.637 174.637 174.770 -0.133 RESID 46 (M): CA 54.012 54.012 56.097 -2.086 RESID 46 (M): CB 35.618 35.618 31.113 4.505 RESID 46 (M): H 6.881 6.881 7.099 -0.218 RESID 47 (F): N 119.006 119.006 114.657 4.349 RESID 47 (F): HA 5.102 5.102 4.961 0.141 RESID 47 (F): C 175.742 175.742 174.089 1.653 RESID 47 (F): CA 57.167 57.167 55.757 1.410 RESID 47 (F): CB 46.737 46.737 39.303 7.434 RESID 47 (F): H 8.618 8.618 7.900 0.718 RESID 48 (T): N 110.826 110.826 114.852 -4.026 RESID 48 (T): HA 4.979 4.979 4.629 0.350 RESID 48 (T): C 176.666 176.666 176.310 0.356 RESID 48 (T): CA 60.870 60.870 61.765 -0.895 RESID 48 (T): CB 70.941 70.941 69.743 1.198 RESID 48 (T): H 9.140 9.140 8.327 0.813 RESID 49 (V): N 121.955 121.955 122.080 -0.125 RESID 49 (V): HA 3.386 3.386 3.581 -0.195 RESID 49 (V): C 177.726 177.726 177.682 0.044 RESID 49 (V): CA 68.091 68.091 67.543 0.548 RESID 49 (V): CB 31.332 31.332 31.295 0.037 RESID 49 (V): H 9.104 9.104 9.046 0.058 RESID 50 (K): N 118.624 118.624 116.557 2.067 RESID 50 (K): HA 3.952 3.952 4.023 -0.071 RESID 50 (K): C 180.060 180.060 178.307 1.753 RESID 50 (K): CA 60.196 60.196 59.206 0.990 RESID 50 (K): CB 32.557 32.557 31.656 0.901 RESID 50 (K): H 8.168 8.168 8.606 -0.438 RESID 51 (E): N 119.782 119.782 119.969 -0.187 RESID 51 (E): HA 4.038 4.038 4.124 -0.086 RESID 51 (E): C 178.583 178.583 178.792 -0.209 RESID 51 (E): CA 59.622 59.622 58.419 1.204 RESID 51 (E): CB 31.206 31.206 29.653 1.553 RESID 51 (E): H 7.884 7.884 7.749 0.135 RESID 52 (V): N 119.239 119.239 118.330 0.909 RESID 52 (V): HA 3.253 3.253 4.198 -0.945 RESID 52 (V): C 177.546 177.546 178.240 -0.694 RESID 52 (V): CA 67.725 67.725 66.446 1.279 RESID 52 (V): CB 31.073 31.073 31.327 -0.254 RESID 52 (V): H 8.268 8.268 8.352 -0.084 RESID 53 (M): N 114.767 114.767 117.316 -2.549 RESID 53 (M): HA 4.191 4.191 4.109 0.082 RESID 53 (M): C 178.640 178.640 177.055 1.585 RESID 53 (M): CA 57.503 57.503 59.036 -1.533 RESID 53 (M): CB 32.543 32.543 32.179 0.364 RESID 53 (M): H 8.221 8.221 8.193 0.028 RESID 54 (H): N 118.978 118.978 121.447 -2.469 RESID 54 (H): HA 4.140 4.140 4.164 -0.024 RESID 54 (H): C 178.531 178.531 176.957 1.574 RESID 54 (H): CA 59.967 59.967 60.035 -0.068 RESID 54 (H): CB 30.180 30.180 29.034 1.146 RESID 54 (H): H 8.086 8.086 7.379 0.707 RESID 55 (Y): N 116.937 116.937 118.173 -1.236 RESID 55 (Y): HA 3.865 3.865 3.841 0.024 RESID 55 (Y): C 177.684 177.684 178.567 -0.883 RESID 55 (Y): CA 63.483 63.483 61.178 2.304 RESID 55 (Y): CB 38.826 38.826 37.492 1.333 RESID 55 (Y): H 8.466 8.466 7.543 0.923 RESID 56 (L): N 121.122 121.122 119.995 1.127 RESID 56 (L): C 178.438 178.438 179.091 -0.653 RESID 56 (L): CA 58.625 58.625 57.525 1.100 RESID 56 (L): CB 41.698 41.698 41.781 -0.082 RESID 56 (L): H 8.445 8.445 8.574 -0.129 RESID 57 (G): N 105.294 105.294 106.994 -1.700 RESID 57 (G): C 175.796 175.796 175.739 0.057 RESID 57 (G): CA 46.882 46.882 47.446 -0.564 RESID 57 (G): H 7.630 7.630 8.391 -0.761 RESID 58 (Q): N 119.080 119.080 121.524 -2.444 RESID 58 (Q): HA 3.831 3.831 4.031 -0.200 RESID 58 (Q): C 177.478 177.478 177.957 -0.479 RESID 58 (Q): CA 58.471 58.471 58.430 0.041 RESID 58 (Q): CB 28.358 28.358 28.242 0.116 RESID 58 (Q): H 7.682 7.682 7.952 -0.270 RESID 59 (Y): N 121.140 121.140 122.782 -1.642 RESID 59 (Y): HA 3.809 3.809 4.224 -0.415 RESID 59 (Y): C 176.215 176.215 177.607 -1.392 RESID 59 (Y): CA 62.349 62.349 61.285 1.064 RESID 59 (Y): CB 38.397 38.397 38.537 -0.140 RESID 59 (Y): H 8.515 8.515 8.138 0.377 RESID 60 (I): N 116.941 116.941 119.400 -2.459 RESID 60 (I): HA 3.282 3.282 3.460 -0.178 RESID 60 (I): C 177.952 177.952 178.280 -0.328 RESID 60 (I): CA 65.516 65.516 65.436 0.080 RESID 60 (I): CB 38.334 38.334 37.893 0.441 RESID 60 (I): H 7.589 7.589 8.544 -0.955 RESID 61 (M): N 115.944 115.944 119.140 -3.196 RESID 61 (M): HA 4.511 4.511 4.345 0.166 RESID 61 (M): C 180.579 180.579 177.959 2.620 RESID 61 (M): CA 57.598 57.598 58.319 -0.721 RESID 61 (M): CB 31.334 31.334 32.601 -1.267 RESID 61 (M): H 7.736 7.736 7.989 -0.253 RESID 62 (V): N 121.027 121.027 119.595 1.432 RESID 62 (V): HA 3.835 3.835 3.670 0.165 RESID 62 (V): C 178.786 178.786 177.719 1.067 RESID 62 (V): CA 65.635 65.635 65.423 0.212 RESID 62 (V): CB 31.692 31.692 31.911 -0.219 RESID 62 (V): H 9.046 9.046 8.206 0.840 RESID 63 (K): N 116.925 116.925 118.435 -1.510 RESID 63 (K): HA 4.055 4.055 3.931 0.124 RESID 63 (K): C 174.784 174.784 175.921 -1.137 RESID 63 (K): CA 55.877 55.877 56.648 -0.771 RESID 63 (K): CB 31.179 31.179 32.403 -1.224 RESID 63 (K): H 7.835 7.835 8.091 -0.256 RESID 64 (Q): N 115.390 115.390 113.180 2.210 RESID 64 (Q): HA 3.652 3.652 3.456 0.196 RESID 64 (Q): C 175.550 175.550 175.198 0.352 RESID 64 (Q): CA 56.698 56.698 56.443 0.255 RESID 64 (Q): CB 26.101 26.101 25.149 0.952 RESID 64 (Q): H 7.664 7.664 7.906 -0.242 RESID 65 (L): N 115.745 115.745 121.813 -6.068 RESID 65 (L): HA 4.443 4.443 4.222 0.221 RESID 65 (L): C 175.979 175.979 175.152 0.827 RESID 65 (L): CA 54.475 54.475 54.087 0.388 RESID 65 (L): CB 41.665 41.665 40.257 1.408 RESID 65 (L): H 8.060 8.060 7.355 0.705 RESID 66 (Y): N 113.559 113.559 116.284 -2.725 RESID 66 (Y): HA 5.270 5.270 5.312 -0.042 RESID 66 (Y): C 174.107 174.107 174.493 -0.386 RESID 66 (Y): CA 54.569 54.569 54.020 0.549 RESID 66 (Y): CB 39.535 39.535 40.358 -0.823 RESID 66 (Y): H 6.881 6.881 7.450 -0.569 RESID 67 (D): N 122.377 122.377 121.225 1.152 RESID 67 (D): HA 4.428 4.428 4.839 -0.411 RESID 67 (D): C 176.779 176.779 177.782 -1.003 RESID 67 (D): CA 53.867 53.867 54.378 -0.511 RESID 67 (D): CB 43.117 43.117 43.005 0.112 RESID 67 (D): H 8.311 8.311 8.382 -0.071 RESID 68 (Q): N 123.286 123.286 124.581 -1.295 RESID 68 (Q): HA 3.891 3.891 4.148 -0.257 RESID 68 (Q): C 177.122 177.122 177.229 -0.107 RESID 68 (Q): CA 58.767 58.767 58.754 0.013 RESID 68 (Q): CB 28.883 28.883 28.561 0.322 RESID 68 (Q): H 8.564 8.564 8.921 -0.356 RESID 69 (Q): N 115.517 115.517 115.639 -0.122 RESID 69 (Q): HA 4.338 4.338 4.341 -0.003 RESID 69 (Q): C 176.272 176.272 175.902 0.370 RESID 69 (Q): CA 56.914 56.914 56.138 0.776 RESID 69 (Q): CB 29.828 29.828 30.135 -0.307 RESID 69 (Q): H 8.365 8.365 8.534 -0.169 RESID 70 (E): N 122.421 122.421 118.256 4.165 RESID 70 (E): HA 4.472 4.472 4.557 -0.085 RESID 70 (E): C 175.832 175.832 176.284 -0.452 RESID 70 (E): CA 54.974 54.974 55.444 -0.471 RESID 70 (E): CB 29.537 29.537 30.033 -0.496 RESID 70 (E): H 8.227 8.227 7.703 0.524 RESID 71 (Q): N 119.320 119.320 122.582 -3.262 RESID 71 (Q): HA 4.436 4.436 3.601 0.835 RESID 71 (Q): C 174.308 174.308 176.474 -2.166 RESID 71 (Q): CA 59.391 59.391 58.190 1.201 RESID 71 (Q): CB 28.075 28.075 28.002 0.073 RESID 71 (Q): H 8.209 8.209 8.740 -0.531 RESID 72 (H): N 109.930 109.930 114.028 -4.098 RESID 72 (H): HA 4.193 4.193 4.424 -0.231 RESID 72 (H): C 173.866 173.866 174.199 -0.333 RESID 72 (H): CA 56.032 56.032 55.529 0.503 RESID 72 (H): CB 31.037 31.037 29.552 1.485 RESID 72 (H): H 7.392 7.392 8.045 -0.653 RESID 73 (M): N 119.471 119.471 120.539 -1.068 RESID 73 (M): HA 4.592 4.592 4.503 0.089 RESID 73 (M): C 174.242 174.242 173.959 0.283 RESID 73 (M): CA 52.955 52.955 53.690 -0.735 RESID 73 (M): CB 31.351 31.351 34.237 -2.886 RESID 73 (M): H 7.693 7.693 7.793 -0.100 RESID 74 (V): N 122.811 122.811 127.165 -4.354 RESID 74 (V): HA 3.925 3.925 4.308 -0.383 RESID 74 (V): C 174.851 174.851 174.420 0.431 RESID 74 (V): CA 61.355 61.355 61.196 0.159 RESID 74 (V): CB 32.479 32.479 32.220 0.259 RESID 74 (V): H 8.444 8.444 8.666 -0.222 RESID 75 (Y): N 125.895 125.895 126.807 -0.912 RESID 75 (Y): HA 4.766 4.766 5.066 -0.300 RESID 75 (Y): C 174.923 174.923 174.945 -0.022 RESID 75 (Y): CA 57.567 57.567 57.210 0.357 RESID 75 (Y): CB 38.494 38.494 38.455 0.039 RESID 75 (Y): H 8.253 8.253 8.763 -0.510 RESID 76 (C): N 116.829 116.829 120.159 -3.330 RESID 76 (C): HA 4.748 4.748 4.300 0.448 RESID 76 (C): C 174.231 174.231 176.082 -1.851 RESID 76 (C): CA 55.950 55.950 61.121 -5.171 RESID 76 (C): CB 29.488 29.488 28.852 0.636 RESID 76 (C): H 8.269 8.269 8.930 -0.661 RESID 77 (G): N 111.816 111.816 108.530 3.286 RESID 77 (G): C 174.662 174.662 174.900 -0.238 RESID 77 (G): CA 47.002 47.002 46.028 0.974 RESID 77 (G): H 8.506 8.506 8.448 0.058 RESID 78 (G): N 113.070 113.070 106.950 6.120 RESID 78 (G): C 172.811 172.811 174.619 -1.808 RESID 78 (G): CA 45.562 45.562 44.616 0.946 RESID 78 (G): H 8.893 8.893 8.043 0.850 RESID 79 (D): N 119.638 119.638 120.553 -0.915 RESID 79 (D): HA 4.889 4.889 4.650 0.239 RESID 79 (D): C 176.302 176.302 177.696 -1.394 RESID 79 (D): CA 52.930 52.930 54.437 -1.507 RESID 79 (D): CB 47.082 47.082 42.481 4.601 RESID 79 (D): H 7.797 7.797 7.805 -0.008 RESID 80 (L): N 128.693 128.693 122.723 5.970 RESID 80 (L): HA 4.074 4.074 4.077 -0.003 RESID 80 (L): C 179.059 179.059 179.094 -0.035 RESID 80 (L): CA 58.408 58.408 57.407 1.001 RESID 80 (L): CB 42.289 42.289 41.981 0.308 RESID 80 (L): H 8.587 8.587 8.888 -0.301 RESID 81 (L): N 118.808 118.808 120.906 -2.098 RESID 81 (L): HA 3.871 3.871 4.118 -0.247 RESID 81 (L): C 178.542 178.542 178.317 0.225 RESID 81 (L): CA 58.456 58.456 58.310 0.146 RESID 81 (L): CB 42.517 42.517 41.557 0.960 RESID 81 (L): H 9.987 9.987 9.236 0.751 RESID 82 (G): N 105.718 105.718 105.877 -0.159 RESID 82 (G): C 176.907 176.907 175.884 1.023 RESID 82 (G): CA 47.887 47.887 47.195 0.692 RESID 82 (G): H 7.572 7.572 7.954 -0.382 RESID 83 (E): N 121.784 121.784 122.410 -0.626 RESID 83 (E): HA 3.988 3.988 4.131 -0.143 RESID 83 (E): C 179.215 179.215 178.926 0.289 RESID 83 (E): CA 58.838 58.838 58.473 0.365 RESID 83 (E): CB 29.385 29.385 29.403 -0.018 RESID 83 (E): H 7.531 7.531 7.997 -0.466 RESID 84 (L): N 118.571 118.571 120.552 -1.981 RESID 84 (L): HA 4.035 4.035 4.086 -0.051 RESID 84 (L): C 178.842 178.842 177.916 0.926 RESID 84 (L): CA 57.207 57.207 57.613 -0.406 RESID 84 (L): CB 42.255 42.255 42.064 0.191 RESID 84 (L): H 7.726 7.726 7.992 -0.266 RESID 85 (L): N 115.231 115.231 113.838 1.393 RESID 85 (L): HA 3.819 3.819 4.121 -0.302 RESID 85 (L): C 177.773 177.773 177.485 0.288 RESID 85 (L): CA 55.997 55.997 55.261 0.736 RESID 85 (L): CB 43.697 43.697 42.518 1.179 RESID 85 (L): H 8.098 8.098 7.865 0.233 RESID 86 (G): N 107.700 107.700 105.541 2.159 RESID 86 (G): C 174.143 174.143 174.076 0.067 RESID 86 (G): CA 46.221 46.221 45.422 0.799 RESID 86 (G): H 7.993 7.993 8.190 -0.197 RESID 87 (R): N 113.457 113.457 117.670 -4.213 RESID 87 (R): HA 4.655 4.655 4.668 -0.013 RESID 87 (R): C 174.720 174.720 174.877 -0.157 RESID 87 (R): CA 54.040 54.040 53.854 0.186 RESID 87 (R): CB 34.139 34.139 32.045 2.094 RESID 87 (R): H 7.420 7.420 7.612 -0.192 RESID 88 (Q): N 116.390 116.390 121.881 -5.491 RESID 88 (Q): HA 4.074 4.074 4.467 -0.393 RESID 88 (Q): C 175.946 175.946 174.791 1.155 RESID 88 (Q): CA 56.932 56.932 56.089 0.843 RESID 88 (Q): CB 29.695 29.695 28.916 0.779 RESID 88 (Q): H 8.680 8.680 8.837 -0.157 RESID 89 (S): N 110.868 110.868 112.574 -1.706 RESID 89 (S): HA 5.434 5.434 5.298 0.136 RESID 89 (S): C 173.062 173.062 173.262 -0.200 RESID 89 (S): CA 56.819 56.819 55.971 0.848 RESID 89 (S): CB 66.322 66.322 66.364 -0.042 RESID 89 (S): H 7.643 7.643 7.560 0.083 RESID 90 (F): N 115.543 115.543 117.286 -1.743 RESID 90 (F): HA 4.696 4.696 4.949 -0.253 RESID 90 (F): C 170.352 170.352 172.721 -2.369 RESID 90 (F): CA 57.382 57.382 57.347 0.035 RESID 90 (F): CB 40.007 40.007 40.965 -0.958 RESID 90 (F): H 8.563 8.563 7.983 0.580 RESID 91 (S): N 113.760 113.760 113.651 0.109 RESID 91 (S): HA 5.360 5.360 5.125 0.235 RESID 91 (S): CA 54.621 54.621 56.185 -1.564 RESID 91 (S): CB 65.235 65.235 66.985 -1.750 RESID 91 (S): H 8.971 8.971 8.073 0.898 RESID 92 (V): HA 3.897 3.897 4.074 -0.177 RESID 92 (V): CA 64.112 64.112 64.645 -0.534 RESID 92 (V): CB 31.017 31.017 31.841 -0.824 RESID 93 (K): N 116.633 116.633 119.413 -2.780 RESID 93 (K): HA 3.965 3.965 4.308 -0.343 RESID 93 (K): C 177.088 177.088 176.485 0.603 RESID 93 (K): CA 57.231 57.231 57.213 0.018 RESID 93 (K): CB 32.007 32.007 33.304 -1.297 RESID 93 (K): H 8.072 8.072 7.652 0.420 RESID 94 (D): N 115.257 115.257 119.150 -3.893 RESID 94 (D): HA 4.975 4.975 5.142 -0.167 RESID 94 (D): CA 51.255 51.255 51.042 0.213 RESID 94 (D): CB 41.242 41.242 41.387 -0.145 RESID 94 (D): H 7.449 7.449 7.855 -0.406 RESID 95 (P): HA 4.427 4.427 4.657 -0.230 RESID 95 (P): CA 63.352 63.352 63.756 -0.404 RESID 95 (P): CB 32.055 32.055 32.507 -0.452 RESID 96 (S): N 118.817 118.817 117.306 1.511 RESID 96 (S): HA 4.222 4.222 4.326 -0.104 RESID 96 (S): CA 64.292 64.292 63.657 0.635 RESID 96 (S): CB 61.726 61.726 61.060 0.666 RESID 96 (S): H 8.060 8.060 8.598 -0.538 RESID 97 (P): HA 4.351 4.351 4.228 0.123 RESID 97 (P): CA 65.764 65.764 65.673 0.091 RESID 97 (P): CB 31.316 31.316 31.437 -0.121 RESID 98 (L): N 117.964 117.964 118.548 -0.584 RESID 98 (L): HA 3.628 3.628 3.962 -0.334 RESID 98 (L): CA 57.147 57.147 58.151 -1.004 RESID 98 (L): CB 41.472 41.472 41.392 0.080 RESID 98 (L): H 7.127 7.127 7.685 -0.558 RESID 99 (Y): N 118.182 118.182 117.607 0.575 RESID 99 (Y): HA 4.160 4.160 4.074 0.086 RESID 99 (Y): C 178.914 178.914 178.295 0.619 RESID 99 (Y): CA 60.912 60.912 62.243 -1.331 RESID 99 (Y): CB 36.928 36.928 37.876 -0.948 RESID 99 (Y): H 7.594 7.594 7.551 0.043 RESID 100 (D): N 119.704 119.704 119.526 0.178 RESID 100 (D): HA 4.322 4.322 4.356 -0.034 RESID 100 (D): C 177.737 177.737 178.065 -0.328 RESID 100 (D): CA 57.639 57.639 56.905 0.734 RESID 100 (D): CB 40.893 40.893 40.843 0.050 RESID 100 (D): H 8.262 8.262 8.443 -0.181 RESID 101 (M): N 118.844 118.844 118.755 0.089 RESID 101 (M): HA 3.974 3.974 4.184 -0.210 RESID 101 (M): C 180.080 180.080 176.815 3.265 RESID 101 (M): CA 59.109 59.109 58.510 0.599 RESID 101 (M): CB 31.566 31.566 32.710 -1.144 RESID 101 (M): H 7.276 7.276 7.477 -0.201 RESID 102 (L): N 121.869 121.869 117.998 3.871 RESID 102 (L): HA 3.702 3.702 4.340 -0.638 RESID 102 (L): C 178.566 178.566 178.674 -0.108 RESID 102 (L): CA 58.646 58.646 56.354 2.292 RESID 102 (L): CB 41.243 41.243 42.287 -1.044 RESID 102 (L): H 8.497 8.497 7.850 0.647 RESID 103 (R): N 117.292 117.292 118.819 -1.527 RESID 103 (R): HA 3.960 3.960 4.291 -0.331 RESID 103 (R): C 178.818 178.818 177.799 1.019 RESID 103 (R): CA 59.269 59.269 58.113 1.156 RESID 103 (R): CB 30.031 30.031 29.384 0.646 RESID 103 (R): H 7.902 7.902 8.453 -0.551 RESID 104 (K): N 114.385 114.385 117.930 -3.545 RESID 104 (K): HA 4.230 4.230 4.162 0.068 RESID 104 (K): C 177.556 177.556 177.325 0.231 RESID 104 (K): CA 57.648 57.648 58.145 -0.498 RESID 104 (K): CB 34.160 34.160 32.615 1.545 RESID 104 (K): H 7.176 7.176 8.053 -0.877 RESID 105 (N): N 114.310 114.310 116.093 -1.783 RESID 105 (N): HA 4.748 4.748 4.722 0.026 RESID 105 (N): C 172.822 172.822 175.670 -2.848 RESID 105 (N): CA 54.721 54.721 53.646 1.075 RESID 105 (N): CB 42.360 42.360 40.702 1.658 RESID 105 (N): H 7.669 7.669 7.781 -0.112 RESID 106 (L): N 118.690 118.690 123.839 -5.149 RESID 106 (L): HA 4.740 4.740 4.348 0.392 RESID 106 (L): C 175.658 175.658 176.898 -1.240 RESID 106 (L): CA 54.270 54.270 55.132 -0.862 RESID 106 (L): CB 43.390 43.390 43.126 0.264 RESID 106 (L): H 7.464 7.464 7.956 -0.492 RESID 107 (V): N 122.918 122.918 125.560 -2.642 RESID 107 (V): HA 4.195 4.195 4.048 0.147 RESID 107 (V): C 176.054 176.054 175.748 0.306 RESID 107 (V): CA 62.107 62.107 63.558 -1.451 RESID 107 (V): CB 33.327 33.327 30.349 2.978 RESID 107 (V): H 8.201 8.201 8.456 -0.255 RESID 108 (T): N 121.137 121.137 118.961 2.176 RESID 108 (T): HA 4.333 4.333 4.542 -0.209 RESID 108 (T): C 174.216 174.216 173.472 0.744 RESID 108 (T): CA 62.534 62.534 60.163 2.372 RESID 108 (T): CB 69.689 69.689 69.885 -0.196 RESID 108 (T): H 8.532 8.532 7.972 0.560 RESID 109 (L): N 125.668 125.668 123.327 2.341 RESID 109 (L): HA 4.356 4.356 4.651 -0.295 RESID 109 (L): C 176.523 176.523 175.456 1.067 RESID 109 (L): CA 54.909 54.909 54.679 0.230 RESID 109 (L): CB 42.289 42.289 42.307 -0.018 RESID 109 (L): H 8.322 8.322 8.519 -0.197 RESID 110 (A): N 125.196 125.196 124.026 1.170 RESID 110 (A): HA 4.365 4.365 4.513 -0.148 RESID 110 (A): C 176.847 176.847 175.793 1.054 RESID 110 (A): CA 52.445 52.445 51.767 0.678 RESID 110 (A): CB 19.617 19.617 20.962 -1.345 RESID 110 (A): H 8.265 8.265 8.004 0.261 N HA C CA CB H RESID 25 (N): 0.685 -0.003 0.273 0.124 1.334 -0.162 RESID 26 (Q): 2.107 -0.022 0.525 1.716 1.396 0.513 RESID 27 (V): -5.381 0.279 -1.595 -1.856 2.537 1.174 RESID 28 (R): 1.780 0.983 ----- -1.444 0.576 0.645 RESID 29 (P): ----- 0.315 ----- -0.332 -1.063 ----- RESID 30 (K): 2.706 -0.191 -0.500 2.193 0.602 0.182 RESID 31 (L): 0.682 0.055 ----- 0.335 0.421 -0.176 RESID 32 (P): ----- -0.149 ----- 0.865 0.003 ----- RESID 33 (L): -6.073 -0.157 -1.103 -1.463 -0.016 -0.905 RESID 34 (L): 1.103 -0.339 -0.741 -0.198 0.079 -0.213 RESID 35 (K): -3.956 -0.130 1.455 0.319 0.320 0.176 RESID 36 (I): 1.269 -0.390 -1.629 -0.278 -0.532 -0.553 RESID 37 (L): -1.945 -0.129 1.333 0.305 -2.581 0.307 RESID 38 (H): -1.544 0.422 2.044 -1.790 0.572 0.200 RESID 39 (A): 2.880 0.009 0.717 0.640 -0.667 -0.075 RESID 40 (A): -0.382 -0.021 -1.425 0.305 1.720 0.580 RESID 41 (G): -2.526 ----- 0.056 -0.643 ----- -0.177 RESID 42 (A): 1.344 -0.223 -0.384 1.843 -0.589 -0.325 RESID 43 (Q): -1.154 -0.453 -0.751 -0.089 2.400 0.197 RESID 44 (G): -1.689 ----- 0.600 -1.423 ----- -0.165 RESID 45 (E): -7.070 0.757 -2.281 1.861 2.381 0.196 RESID 46 (M): -3.678 0.650 -0.133 -2.086 4.505 -0.218 RESID 47 (F): 4.349 0.141 1.653 1.410 7.434 0.718 RESID 48 (T): -4.026 0.350 0.356 -0.895 1.198 0.813 RESID 49 (V): -0.125 -0.195 0.044 0.548 0.037 0.058 RESID 50 (K): 2.067 -0.071 1.753 0.990 0.901 -0.438 RESID 51 (E): -0.187 -0.086 -0.209 1.204 1.553 0.135 RESID 52 (V): 0.909 -0.945 -0.694 1.279 -0.254 -0.084 RESID 53 (M): -2.549 0.082 1.585 -1.533 0.364 0.028 RESID 54 (H): -2.469 -0.024 1.574 -0.068 1.146 0.707 RESID 55 (Y): -1.236 0.024 -0.883 2.304 1.333 0.923 RESID 56 (L): 1.127 ----- -0.653 1.100 -0.082 -0.129 RESID 57 (G): -1.700 ----- 0.057 -0.564 ----- -0.761 RESID 58 (Q): -2.444 -0.200 -0.479 0.041 0.116 -0.270 RESID 59 (Y): -1.642 -0.415 -1.392 1.064 -0.140 0.377 RESID 60 (I): -2.459 -0.178 -0.328 0.080 0.441 -0.955 RESID 61 (M): -3.196 0.166 2.620 -0.721 -1.267 -0.253 RESID 62 (V): 1.432 0.165 1.067 0.212 -0.219 0.840 RESID 63 (K): -1.510 0.124 -1.137 -0.771 -1.224 -0.256 RESID 64 (Q): 2.210 0.196 0.352 0.255 0.952 -0.242 RESID 65 (L): -6.068 0.221 0.827 0.388 1.408 0.705 RESID 66 (Y): -2.725 -0.042 -0.386 0.549 -0.823 -0.569 RESID 67 (D): 1.152 -0.411 -1.003 -0.511 0.112 -0.071 RESID 68 (Q): -1.295 -0.257 -0.107 0.013 0.322 -0.356 RESID 69 (Q): -0.122 -0.003 0.370 0.776 -0.307 -0.169 RESID 70 (E): 4.165 -0.085 -0.452 -0.471 -0.496 0.524 RESID 71 (Q): -3.262 0.835 -2.166 1.201 0.073 -0.531 RESID 72 (H): -4.098 -0.231 -0.333 0.503 1.485 -0.653 RESID 73 (M): -1.068 0.089 0.283 -0.735 -2.886 -0.100 RESID 74 (V): -4.354 -0.383 0.431 0.159 0.259 -0.222 RESID 75 (Y): -0.912 -0.300 -0.022 0.357 0.039 -0.510 RESID 76 (C): -3.330 0.448 -1.851 -5.171 0.636 -0.661 RESID 77 (G): 3.286 ----- -0.238 0.974 ----- 0.058 RESID 78 (G): 6.120 ----- -1.808 0.946 ----- 0.850 RESID 79 (D): -0.915 0.239 -1.394 -1.507 4.601 -0.008 RESID 80 (L): 5.970 -0.003 -0.035 1.001 0.308 -0.301 RESID 81 (L): -2.098 -0.247 0.225 0.146 0.960 0.751 RESID 82 (G): -0.159 ----- 1.023 0.692 ----- -0.382 RESID 83 (E): -0.626 -0.143 0.289 0.365 -0.018 -0.466 RESID 84 (L): -1.981 -0.051 0.926 -0.406 0.191 -0.266 RESID 85 (L): 1.393 -0.302 0.288 0.736 1.179 0.233 RESID 86 (G): 2.159 ----- 0.067 0.799 ----- -0.197 RESID 87 (R): -4.213 -0.013 -0.157 0.186 2.094 -0.192 RESID 88 (Q): -5.491 -0.393 1.155 0.843 0.779 -0.157 RESID 89 (S): -1.706 0.136 -0.200 0.848 -0.042 0.083 RESID 90 (F): -1.743 -0.253 -2.369 0.035 -0.958 0.580 RESID 91 (S): 0.109 0.235 ----- -1.564 -1.750 0.898 RESID 92 (V): ----- -0.177 ----- -0.534 -0.824 ----- RESID 93 (K): -2.780 -0.343 0.603 0.018 -1.297 0.420 RESID 94 (D): -3.893 -0.167 ----- 0.213 -0.145 -0.406 RESID 95 (P): ----- -0.230 ----- -0.404 -0.452 ----- RESID 96 (S): 1.511 -0.104 ----- 0.635 0.666 -0.538 RESID 97 (P): ----- 0.123 ----- 0.091 -0.121 ----- RESID 98 (L): -0.584 -0.334 ----- -1.004 0.080 -0.558 RESID 99 (Y): 0.575 0.086 0.619 -1.331 -0.948 0.043 RESID 100 (D): 0.178 -0.034 -0.328 0.734 0.050 -0.181 RESID 101 (M): 0.089 -0.210 3.265 0.599 -1.144 -0.201 RESID 102 (L): 3.871 -0.638 -0.108 2.292 -1.044 0.647 RESID 103 (R): -1.527 -0.331 1.019 1.156 0.646 -0.551 RESID 104 (K): -3.545 0.068 0.231 -0.498 1.545 -0.877 RESID 105 (N): -1.783 0.026 -2.848 1.075 1.658 -0.112 RESID 106 (L): -5.149 0.392 -1.240 -0.862 0.264 -0.492 RESID 107 (V): -2.642 0.147 0.306 -1.451 2.978 -0.255 RESID 108 (T): 2.176 -0.209 0.744 2.372 -0.196 0.560 RESID 109 (L): 2.341 -0.295 1.067 0.230 -0.018 -0.197 RESID 110 (A): 1.170 -0.148 1.054 0.678 -1.345 0.261 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 82 Average Difference: 0.755 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 93 Average Difference: -0.015 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 76 Average Difference: 0.004 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 87 Average Difference: -0.128 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.570 ppm Count: 80 Average Difference: -0.386 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 82 Average Difference: 0.015 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.766 2.003 RESID 24 (I): HA 4.149 4.149 4.541 -0.392 RESID 24 (I): C 175.650 175.650 174.918 0.732 RESID 24 (I): CA 61.085 61.085 60.243 0.842 RESID 24 (I): CB 38.887 38.887 39.967 -1.080 RESID 24 (I): H 8.127 8.127 8.325 -0.198 RESID 25 (N): N 121.926 121.926 122.515 -0.589 RESID 25 (N): HA 4.717 4.717 4.793 -0.076 RESID 25 (N): C 174.775 174.775 174.869 -0.094 RESID 25 (N): CA 53.316 53.316 53.191 0.125 RESID 25 (N): CB 39.252 39.252 37.296 1.956 RESID 25 (N): H 8.441 8.441 8.722 -0.281 RESID 26 (Q): N 118.882 118.882 116.065 2.817 RESID 26 (Q): HA 4.569 4.569 4.595 -0.026 RESID 26 (Q): C 175.291 175.291 174.026 1.265 RESID 26 (Q): CA 55.531 55.531 54.472 1.059 RESID 26 (Q): CB 31.943 31.943 30.576 1.367 RESID 26 (Q): H 8.206 8.206 7.737 0.469 RESID 27 (V): N 114.037 114.037 116.024 -1.987 RESID 27 (V): HA 4.849 4.849 4.323 0.526 RESID 27 (V): C 173.900 173.900 174.703 -0.803 RESID 27 (V): CA 58.943 58.943 60.515 -1.572 RESID 27 (V): CB 35.761 35.761 33.147 2.614 RESID 27 (V): H 9.411 9.411 7.977 1.434 RESID 28 (R): N 121.820 121.820 120.635 1.185 RESID 28 (R): HA 5.453 5.453 4.460 0.993 RESID 28 (R): CA 52.421 52.421 54.423 -2.002 RESID 28 (R): CB 33.438 33.438 33.516 -0.078 RESID 28 (R): H 8.904 8.904 8.294 0.610 RESID 29 (P): HA 4.996 4.996 4.613 0.383 RESID 29 (P): CA 61.767 61.767 61.511 0.256 RESID 29 (P): CB 32.078 32.078 33.725 -1.647 RESID 30 (K): N 121.343 121.343 119.794 1.549 RESID 30 (K): HA 4.202 4.202 4.303 -0.101 RESID 30 (K): C 177.557 177.557 178.537 -0.980 RESID 30 (K): CA 57.645 57.645 55.424 2.221 RESID 30 (K): CB 33.858 33.858 33.831 0.027 RESID 30 (K): H 8.479 8.479 8.446 0.033 RESID 31 (L): N 121.732 121.732 124.142 -2.410 RESID 31 (L): HA 4.066 4.066 4.117 -0.051 RESID 31 (L): CA 59.993 59.993 59.502 0.491 RESID 31 (L): CB 39.677 39.677 38.865 0.812 RESID 31 (L): H 8.621 8.621 8.899 -0.278 RESID 32 (P): HA 4.135 4.135 4.279 -0.144 RESID 32 (P): CA 66.355 66.355 65.549 0.806 RESID 32 (P): CB 31.303 31.303 31.366 -0.063 RESID 33 (L): N 113.389 113.389 117.018 -3.629 RESID 33 (L): HA 3.982 3.982 4.251 -0.269 RESID 33 (L): C 177.726 177.726 178.454 -0.728 RESID 33 (L): CA 55.985 55.985 56.535 -0.550 RESID 33 (L): CB 41.687 41.687 41.864 -0.177 RESID 33 (L): H 6.601 6.601 7.597 -0.996 RESID 34 (L): N 121.911 121.911 121.145 0.766 RESID 34 (L): HA 3.399 3.399 3.901 -0.502 RESID 34 (L): C 177.467 177.467 178.310 -0.843 RESID 34 (L): CA 58.071 58.071 58.227 -0.156 RESID 34 (L): CB 41.726 41.726 41.846 -0.120 RESID 34 (L): H 8.414 8.414 8.634 -0.220 RESID 35 (K): N 115.046 115.046 119.023 -3.977 RESID 35 (K): HA 3.807 3.807 3.946 -0.139 RESID 35 (K): C 180.207 180.207 178.759 1.448 RESID 35 (K): CA 59.830 59.830 59.353 0.477 RESID 35 (K): CB 32.193 32.193 31.879 0.314 RESID 35 (K): H 7.981 7.981 7.955 0.026 RESID 36 (I): N 120.133 120.133 118.568 1.565 RESID 36 (I): HA 3.315 3.315 3.877 -0.562 RESID 36 (I): C 176.418 176.418 178.038 -1.620 RESID 36 (I): CA 64.315 64.315 64.900 -0.585 RESID 36 (I): CB 37.373 37.373 38.020 -0.647 RESID 36 (I): H 6.749 6.749 7.299 -0.550 RESID 37 (L): N 116.871 116.871 118.934 -2.063 RESID 37 (L): HA 3.535 3.535 4.056 -0.521 RESID 37 (L): C 180.263 180.263 179.261 1.002 RESID 37 (L): CA 58.102 58.102 57.828 0.274 RESID 37 (L): CB 38.981 38.981 41.809 -2.828 RESID 37 (L): H 7.643 7.643 7.503 0.140 RESID 38 (H): N 117.736 117.736 119.130 -1.394 RESID 38 (H): HA 4.662 4.662 4.288 0.374 RESID 38 (H): C 179.936 179.936 177.754 2.182 RESID 38 (H): CA 57.124 57.124 59.224 -2.100 RESID 38 (H): CB 30.617 30.617 29.973 0.644 RESID 38 (H): H 8.939 8.939 8.767 0.172 RESID 39 (A): N 124.182 124.182 122.256 1.926 RESID 39 (A): HA 4.254 4.254 4.172 0.082 RESID 39 (A): C 178.764 178.764 177.703 1.061 RESID 39 (A): CA 54.902 54.902 54.490 0.412 RESID 39 (A): CB 17.989 17.989 18.466 -0.477 RESID 39 (A): H 7.960 7.960 8.218 -0.258 RESID 40 (A): N 118.208 118.208 118.687 -0.479 RESID 40 (A): HA 4.422 4.422 4.434 -0.013 RESID 40 (A): C 176.261 176.261 176.946 -0.685 RESID 40 (A): CA 51.956 51.956 50.736 1.220 RESID 40 (A): CB 20.906 20.906 19.322 1.584 RESID 40 (A): H 7.652 7.652 7.440 0.212 RESID 41 (G): N 104.057 104.057 106.603 -2.546 RESID 41 (G): C 174.412 174.412 174.170 0.242 RESID 41 (G): CA 44.740 44.740 45.484 -0.744 RESID 41 (G): H 7.687 7.687 7.989 -0.302 RESID 42 (A): N 123.727 123.727 121.918 1.809 RESID 42 (A): HA 3.637 3.637 3.656 -0.019 RESID 42 (A): C 175.956 175.956 176.269 -0.313 RESID 42 (A): CA 52.536 52.536 51.300 1.236 RESID 42 (A): CB 19.127 19.127 19.751 -0.624 RESID 42 (A): H 7.569 7.569 7.685 -0.116 RESID 43 (Q): N 117.659 117.659 118.151 -0.492 RESID 43 (Q): HA 4.379 4.379 4.646 -0.267 RESID 43 (Q): C 175.528 175.528 176.351 -0.823 RESID 43 (Q): CA 54.500 54.500 54.819 -0.319 RESID 43 (Q): CB 31.835 31.835 29.273 2.562 RESID 43 (Q): H 8.537 8.537 8.258 0.279 RESID 44 (G): N 108.246 108.246 110.697 -2.451 RESID 44 (G): C 174.073 174.073 173.596 0.477 RESID 44 (G): CA 44.500 44.500 45.839 -1.339 RESID 44 (G): H 8.545 8.545 8.680 -0.135 RESID 45 (E): N 114.649 114.649 121.441 -6.792 RESID 45 (E): HA 4.610 4.610 3.906 0.704 RESID 45 (E): C 174.007 174.007 175.387 -1.380 RESID 45 (E): CA 56.851 56.851 54.802 2.049 RESID 45 (E): CB 32.797 32.797 30.332 2.465 RESID 45 (E): H 8.309 8.309 8.283 0.026 RESID 46 (M): N 115.512 115.512 122.657 -7.145 RESID 46 (M): HA 5.060 5.060 4.413 0.647 RESID 46 (M): C 174.637 174.637 174.400 0.237 RESID 46 (M): CA 54.012 54.012 55.426 -1.414 RESID 46 (M): CB 35.618 35.618 31.511 4.107 RESID 46 (M): H 6.881 6.881 6.917 -0.036 RESID 47 (F): N 119.006 119.006 114.085 4.921 RESID 47 (F): HA 5.102 5.102 4.975 0.127 RESID 47 (F): C 175.742 175.742 174.350 1.392 RESID 47 (F): CA 57.167 57.167 55.217 1.950 RESID 47 (F): CB 46.737 46.737 40.327 6.410 RESID 47 (F): H 8.618 8.618 7.770 0.848 RESID 48 (T): N 110.826 110.826 115.799 -4.973 RESID 48 (T): HA 4.979 4.979 4.539 0.440 RESID 48 (T): C 176.666 176.666 176.268 0.398 RESID 48 (T): CA 60.870 60.870 61.625 -0.755 RESID 48 (T): CB 70.941 70.941 70.138 0.804 RESID 48 (T): H 9.140 9.140 8.693 0.447 RESID 49 (V): N 121.955 121.955 122.423 -0.468 RESID 49 (V): HA 3.386 3.386 3.552 -0.166 RESID 49 (V): C 177.726 177.726 178.066 -0.340 RESID 49 (V): CA 68.091 68.091 67.713 0.378 RESID 49 (V): CB 31.332 31.332 31.782 -0.450 RESID 49 (V): H 9.104 9.104 8.909 0.195 RESID 50 (K): N 118.624 118.624 118.060 0.564 RESID 50 (K): HA 3.952 3.952 4.056 -0.104 RESID 50 (K): C 180.060 180.060 178.930 1.130 RESID 50 (K): CA 60.196 60.196 59.423 0.772 RESID 50 (K): CB 32.557 32.557 32.052 0.505 RESID 50 (K): H 8.168 8.168 8.446 -0.278 RESID 51 (E): N 119.782 119.782 119.320 0.462 RESID 51 (E): HA 4.038 4.038 4.082 -0.044 RESID 51 (E): C 178.583 178.583 178.777 -0.194 RESID 51 (E): CA 59.622 59.622 58.469 1.153 RESID 51 (E): CB 31.206 31.206 29.442 1.764 RESID 51 (E): H 7.884 7.884 7.772 0.112 RESID 52 (V): N 119.239 119.239 118.405 0.834 RESID 52 (V): HA 3.253 3.253 4.195 -0.942 RESID 52 (V): C 177.546 177.546 178.119 -0.573 RESID 52 (V): CA 67.725 67.725 66.428 1.297 RESID 52 (V): CB 31.073 31.073 31.317 -0.244 RESID 52 (V): H 8.268 8.268 8.330 -0.062 RESID 53 (M): N 114.767 114.767 117.075 -2.308 RESID 53 (M): HA 4.191 4.191 4.075 0.116 RESID 53 (M): C 178.640 178.640 177.097 1.543 RESID 53 (M): CA 57.503 57.503 58.779 -1.276 RESID 53 (M): CB 32.543 32.543 32.164 0.379 RESID 53 (M): H 8.221 8.221 8.225 -0.004 RESID 54 (H): N 118.978 118.978 121.669 -2.691 RESID 54 (H): HA 4.140 4.140 4.177 -0.037 RESID 54 (H): C 178.531 178.531 176.936 1.595 RESID 54 (H): CA 59.967 59.967 60.036 -0.069 RESID 54 (H): CB 30.180 30.180 29.129 1.051 RESID 54 (H): H 8.086 8.086 7.339 0.747 RESID 55 (Y): N 116.937 116.937 118.583 -1.646 RESID 55 (Y): HA 3.865 3.865 3.861 0.004 RESID 55 (Y): C 177.684 177.684 178.627 -0.943 RESID 55 (Y): CA 63.483 63.483 61.456 2.027 RESID 55 (Y): CB 38.826 38.826 37.591 1.235 RESID 55 (Y): H 8.466 8.466 7.404 1.062 RESID 56 (L): N 121.122 121.122 119.860 1.262 RESID 56 (L): C 178.438 178.438 178.949 -0.511 RESID 56 (L): CA 58.625 58.625 57.129 1.496 RESID 56 (L): CB 41.698 41.698 41.788 -0.090 RESID 56 (L): H 8.445 8.445 8.604 -0.159 RESID 57 (G): N 105.294 105.294 107.098 -1.804 RESID 57 (G): C 175.796 175.796 175.733 0.063 RESID 57 (G): CA 46.882 46.882 47.418 -0.536 RESID 57 (G): H 7.630 7.630 8.255 -0.625 RESID 58 (Q): N 119.080 119.080 121.463 -2.383 RESID 58 (Q): HA 3.831 3.831 4.039 -0.208 RESID 58 (Q): C 177.478 177.478 177.893 -0.415 RESID 58 (Q): CA 58.471 58.471 58.342 0.129 RESID 58 (Q): CB 28.358 28.358 28.239 0.119 RESID 58 (Q): H 7.682 7.682 8.015 -0.333 RESID 59 (Y): N 121.140 121.140 122.869 -1.729 RESID 59 (Y): HA 3.809 3.809 4.114 -0.305 RESID 59 (Y): C 176.215 176.215 177.650 -1.435 RESID 59 (Y): CA 62.349 62.349 62.314 0.035 RESID 59 (Y): CB 38.397 38.397 38.579 -0.182 RESID 59 (Y): H 8.515 8.515 8.150 0.365 RESID 60 (I): N 116.941 116.941 119.836 -2.895 RESID 60 (I): HA 3.282 3.282 3.688 -0.406 RESID 60 (I): C 177.952 177.952 178.340 -0.388 RESID 60 (I): CA 65.516 65.516 66.071 -0.555 RESID 60 (I): CB 38.334 38.334 38.141 0.193 RESID 60 (I): H 7.589 7.589 8.568 -0.979 RESID 61 (M): N 115.944 115.944 119.103 -3.159 RESID 61 (M): HA 4.511 4.511 4.343 0.168 RESID 61 (M): C 180.579 180.579 178.037 2.542 RESID 61 (M): CA 57.598 57.598 59.107 -1.509 RESID 61 (M): CB 31.334 31.334 32.766 -1.432 RESID 61 (M): H 7.736 7.736 7.971 -0.235 RESID 62 (V): N 121.027 121.027 119.007 2.020 RESID 62 (V): HA 3.835 3.835 3.687 0.148 RESID 62 (V): C 178.786 178.786 177.733 1.053 RESID 62 (V): CA 65.635 65.635 65.231 0.404 RESID 62 (V): CB 31.692 31.692 31.900 -0.208 RESID 62 (V): H 9.046 9.046 8.196 0.850 RESID 63 (K): N 116.925 116.925 117.858 -0.933 RESID 63 (K): HA 4.055 4.055 4.081 -0.026 RESID 63 (K): C 174.784 174.784 175.779 -0.995 RESID 63 (K): CA 55.877 55.877 56.409 -0.532 RESID 63 (K): CB 31.179 31.179 32.480 -1.301 RESID 63 (K): H 7.835 7.835 8.203 -0.368 RESID 64 (Q): N 115.390 115.390 113.919 1.471 RESID 64 (Q): HA 3.652 3.652 3.825 -0.173 RESID 64 (Q): C 175.550 175.550 175.443 0.107 RESID 64 (Q): CA 56.698 56.698 56.629 0.070 RESID 64 (Q): CB 26.101 26.101 25.817 0.284 RESID 64 (Q): H 7.664 7.664 8.070 -0.406 RESID 65 (L): N 115.745 115.745 118.924 -3.179 RESID 65 (L): HA 4.443 4.443 4.358 0.085 RESID 65 (L): C 175.979 175.979 174.966 1.013 RESID 65 (L): CA 54.475 54.475 53.495 0.980 RESID 65 (L): CB 41.665 41.665 42.644 -0.979 RESID 65 (L): H 8.060 8.060 7.480 0.580 RESID 66 (Y): N 113.559 113.559 115.839 -2.280 RESID 66 (Y): HA 5.270 5.270 4.976 0.294 RESID 66 (Y): C 174.107 174.107 175.344 -1.237 RESID 66 (Y): CA 54.569 54.569 54.111 0.458 RESID 66 (Y): CB 39.535 39.535 39.251 0.284 RESID 66 (Y): H 6.881 6.881 6.718 0.163 RESID 67 (D): N 122.377 122.377 120.759 1.618 RESID 67 (D): HA 4.428 4.428 4.721 -0.293 RESID 67 (D): C 176.779 176.779 176.913 -0.134 RESID 67 (D): CA 53.867 53.867 54.204 -0.337 RESID 67 (D): CB 43.117 43.117 42.984 0.133 RESID 67 (D): H 8.311 8.311 8.072 0.239 RESID 68 (Q): N 123.286 123.286 124.014 -0.728 RESID 68 (Q): HA 3.891 3.891 4.173 -0.282 RESID 68 (Q): C 177.122 177.122 177.601 -0.479 RESID 68 (Q): CA 58.767 58.767 58.619 0.148 RESID 68 (Q): CB 28.883 28.883 28.713 0.170 RESID 68 (Q): H 8.564 8.564 8.834 -0.270 RESID 69 (Q): N 115.517 115.517 116.561 -1.044 RESID 69 (Q): HA 4.338 4.338 4.283 0.055 RESID 69 (Q): C 176.272 176.272 176.016 0.256 RESID 69 (Q): CA 56.914 56.914 56.745 0.169 RESID 69 (Q): CB 29.828 29.828 29.960 -0.132 RESID 69 (Q): H 8.365 8.365 8.604 -0.239 RESID 70 (E): N 122.421 122.421 117.427 4.994 RESID 70 (E): HA 4.472 4.472 4.667 -0.195 RESID 70 (E): C 175.832 175.832 176.259 -0.427 RESID 70 (E): CA 54.974 54.974 55.343 -0.369 RESID 70 (E): CB 29.537 29.537 29.948 -0.411 RESID 70 (E): H 8.227 8.227 7.480 0.747 RESID 71 (Q): N 119.320 119.320 123.023 -3.703 RESID 71 (Q): HA 4.436 4.436 3.972 0.464 RESID 71 (Q): C 174.308 174.308 176.734 -2.426 RESID 71 (Q): CA 59.391 59.391 58.316 1.075 RESID 71 (Q): CB 28.075 28.075 28.226 -0.150 RESID 71 (Q): H 8.209 8.209 8.910 -0.701 RESID 72 (H): N 109.930 109.930 115.412 -5.482 RESID 72 (H): HA 4.193 4.193 4.380 -0.187 RESID 72 (H): C 173.866 173.866 174.711 -0.845 RESID 72 (H): CA 56.032 56.032 57.184 -1.152 RESID 72 (H): CB 31.037 31.037 29.862 1.175 RESID 72 (H): H 7.392 7.392 8.109 -0.717 RESID 73 (M): N 119.471 119.471 119.601 -0.130 RESID 73 (M): HA 4.592 4.592 4.176 0.416 RESID 73 (M): C 174.242 174.242 173.971 0.271 RESID 73 (M): CA 52.955 52.955 54.190 -1.235 RESID 73 (M): CB 31.351 31.351 34.037 -2.686 RESID 73 (M): H 7.693 7.693 7.491 0.202 RESID 74 (V): N 122.811 122.811 125.674 -2.863 RESID 74 (V): HA 3.925 3.925 4.111 -0.186 RESID 74 (V): C 174.851 174.851 173.572 1.279 RESID 74 (V): CA 61.355 61.355 60.940 0.415 RESID 74 (V): CB 32.479 32.479 33.790 -1.311 RESID 74 (V): H 8.444 8.444 8.509 -0.065 RESID 75 (Y): N 125.895 125.895 125.152 0.743 RESID 75 (Y): HA 4.766 4.766 4.969 -0.203 RESID 75 (Y): C 174.923 174.923 175.395 -0.472 RESID 75 (Y): CA 57.567 57.567 57.135 0.432 RESID 75 (Y): CB 38.494 38.494 41.470 -2.976 RESID 75 (Y): H 8.253 8.253 8.518 -0.265 RESID 76 (C): N 116.829 116.829 116.732 0.097 RESID 76 (C): HA 4.748 4.748 4.705 0.043 RESID 76 (C): C 174.231 174.231 174.381 -0.150 RESID 76 (C): CA 55.950 55.950 57.979 -2.029 RESID 76 (C): CB 29.488 29.488 30.636 -1.148 RESID 76 (C): H 8.269 8.269 8.965 -0.696 RESID 77 (G): N 111.816 111.816 109.522 2.294 RESID 77 (G): C 174.662 174.662 175.303 -0.641 RESID 77 (G): CA 47.002 47.002 46.920 0.082 RESID 77 (G): H 8.506 8.506 8.308 0.198 RESID 78 (G): N 113.070 113.070 113.853 -0.783 RESID 78 (G): C 172.811 172.811 173.954 -1.143 RESID 78 (G): CA 45.562 45.562 45.002 0.560 RESID 78 (G): H 8.893 8.893 8.433 0.460 RESID 79 (D): N 119.638 119.638 119.927 -0.289 RESID 79 (D): HA 4.889 4.889 5.009 -0.120 RESID 79 (D): C 176.302 176.302 177.101 -0.799 RESID 79 (D): CA 52.930 52.930 52.542 0.388 RESID 79 (D): CB 47.082 47.082 43.129 3.953 RESID 79 (D): H 7.797 7.797 7.930 -0.133 RESID 80 (L): N 128.693 128.693 123.060 5.633 RESID 80 (L): HA 4.074 4.074 4.235 -0.161 RESID 80 (L): C 179.059 179.059 179.011 0.048 RESID 80 (L): CA 58.408 58.408 57.794 0.614 RESID 80 (L): CB 42.289 42.289 41.782 0.507 RESID 80 (L): H 8.587 8.587 8.995 -0.408 RESID 81 (L): N 118.808 118.808 120.240 -1.432 RESID 81 (L): HA 3.871 3.871 4.022 -0.151 RESID 81 (L): C 178.542 178.542 178.577 -0.035 RESID 81 (L): CA 58.456 58.456 57.717 0.739 RESID 81 (L): CB 42.517 42.517 41.149 1.368 RESID 81 (L): H 9.987 9.987 8.012 1.974 RESID 82 (G): N 105.718 105.718 106.600 -0.882 RESID 82 (G): C 176.907 176.907 175.874 1.033 RESID 82 (G): CA 47.887 47.887 47.237 0.650 RESID 82 (G): H 7.572 7.572 7.826 -0.254 RESID 83 (E): N 121.784 121.784 122.367 -0.583 RESID 83 (E): HA 3.988 3.988 4.127 -0.139 RESID 83 (E): C 179.215 179.215 178.786 0.429 RESID 83 (E): CA 58.838 58.838 58.471 0.367 RESID 83 (E): CB 29.385 29.385 29.383 0.002 RESID 83 (E): H 7.531 7.531 7.993 -0.462 RESID 84 (L): N 118.571 118.571 120.061 -1.490 RESID 84 (L): HA 4.035 4.035 4.092 -0.057 RESID 84 (L): C 178.842 178.842 177.969 0.873 RESID 84 (L): CA 57.207 57.207 57.403 -0.196 RESID 84 (L): CB 42.255 42.255 42.057 0.198 RESID 84 (L): H 7.726 7.726 7.839 -0.113 RESID 85 (L): N 115.231 115.231 114.927 0.304 RESID 85 (L): HA 3.819 3.819 4.189 -0.369 RESID 85 (L): C 177.773 177.773 177.545 0.228 RESID 85 (L): CA 55.997 55.997 55.206 0.791 RESID 85 (L): CB 43.697 43.697 42.701 0.996 RESID 85 (L): H 8.098 8.098 7.911 0.187 RESID 86 (G): N 107.700 107.700 105.737 1.963 RESID 86 (G): C 174.143 174.143 174.051 0.092 RESID 86 (G): CA 46.221 46.221 45.355 0.866 RESID 86 (G): H 7.993 7.993 8.187 -0.194 RESID 87 (R): N 113.457 113.457 117.301 -3.844 RESID 87 (R): HA 4.655 4.655 4.712 -0.057 RESID 87 (R): C 174.720 174.720 174.634 0.086 RESID 87 (R): CA 54.040 54.040 53.752 0.288 RESID 87 (R): CB 34.139 34.139 31.869 2.270 RESID 87 (R): H 7.420 7.420 7.546 -0.126 RESID 88 (Q): N 116.390 116.390 119.522 -3.132 RESID 88 (Q): HA 4.074 4.074 4.548 -0.474 RESID 88 (Q): C 175.946 175.946 174.660 1.286 RESID 88 (Q): CA 56.932 56.932 56.456 0.476 RESID 88 (Q): CB 29.695 29.695 28.935 0.760 RESID 88 (Q): H 8.680 8.680 8.861 -0.181 RESID 89 (S): N 110.868 110.868 111.500 -0.632 RESID 89 (S): HA 5.434 5.434 5.312 0.122 RESID 89 (S): C 173.062 173.062 172.811 0.251 RESID 89 (S): CA 56.819 56.819 56.303 0.516 RESID 89 (S): CB 66.322 66.322 66.182 0.140 RESID 89 (S): H 7.643 7.643 7.504 0.139 RESID 90 (F): N 115.543 115.543 116.414 -0.871 RESID 90 (F): HA 4.696 4.696 4.948 -0.252 RESID 90 (F): C 170.352 170.352 172.650 -2.298 RESID 90 (F): CA 57.382 57.382 57.357 0.025 RESID 90 (F): CB 40.007 40.007 41.044 -1.037 RESID 90 (F): H 8.563 8.563 8.571 -0.008 RESID 91 (S): N 113.760 113.760 113.681 0.079 RESID 91 (S): HA 5.360 5.360 5.110 0.250 RESID 91 (S): CA 54.621 54.621 56.557 -1.936 RESID 91 (S): CB 65.235 65.235 67.154 -1.919 RESID 91 (S): H 8.971 8.971 8.250 0.721 RESID 92 (V): HA 3.897 3.897 4.185 -0.288 RESID 92 (V): CA 64.112 64.112 64.348 -0.236 RESID 92 (V): CB 31.017 31.017 31.871 -0.854 RESID 93 (K): N 116.633 116.633 119.134 -2.501 RESID 93 (K): HA 3.965 3.965 4.466 -0.501 RESID 93 (K): C 177.088 177.088 176.783 0.305 RESID 93 (K): CA 57.231 57.231 57.550 -0.319 RESID 93 (K): CB 32.007 32.007 33.890 -1.883 RESID 93 (K): H 8.072 8.072 7.791 0.281 RESID 94 (D): N 115.257 115.257 118.450 -3.193 RESID 94 (D): HA 4.975 4.975 5.250 -0.275 RESID 94 (D): CA 51.255 51.255 52.217 -0.962 RESID 94 (D): CB 41.242 41.242 41.802 -0.560 RESID 94 (D): H 7.449 7.449 7.988 -0.539 RESID 95 (P): HA 4.427 4.427 4.552 -0.125 RESID 95 (P): CA 63.352 63.352 63.925 -0.572 RESID 95 (P): CB 32.055 32.055 32.607 -0.552 RESID 96 (S): N 118.817 118.817 116.395 2.422 RESID 96 (S): HA 4.222 4.222 4.360 -0.138 RESID 96 (S): CA 64.292 64.292 63.437 0.855 RESID 96 (S): CB 61.726 61.726 61.272 0.454 RESID 96 (S): H 8.060 8.060 8.708 -0.648 RESID 97 (P): HA 4.351 4.351 4.303 0.048 RESID 97 (P): CA 65.764 65.764 65.551 0.213 RESID 97 (P): CB 31.316 31.316 31.428 -0.112 RESID 98 (L): N 117.964 117.964 118.736 -0.772 RESID 98 (L): HA 3.628 3.628 3.953 -0.325 RESID 98 (L): CA 57.147 57.147 57.816 -0.669 RESID 98 (L): CB 41.472 41.472 41.332 0.140 RESID 98 (L): H 7.127 7.127 7.889 -0.762 RESID 99 (Y): N 118.182 118.182 118.113 0.069 RESID 99 (Y): HA 4.160 4.160 4.100 0.060 RESID 99 (Y): C 178.914 178.914 178.197 0.717 RESID 99 (Y): CA 60.912 60.912 62.115 -1.203 RESID 99 (Y): CB 36.928 36.928 37.824 -0.896 RESID 99 (Y): H 7.594 7.594 7.444 0.150 RESID 100 (D): N 119.704 119.704 119.999 -0.295 RESID 100 (D): HA 4.322 4.322 4.387 -0.065 RESID 100 (D): C 177.737 177.737 178.286 -0.549 RESID 100 (D): CA 57.639 57.639 57.140 0.499 RESID 100 (D): CB 40.893 40.893 40.866 0.027 RESID 100 (D): H 8.262 8.262 8.623 -0.361 RESID 101 (M): N 118.844 118.844 118.794 0.050 RESID 101 (M): HA 3.974 3.974 4.177 -0.203 RESID 101 (M): C 180.080 180.080 176.939 3.141 RESID 101 (M): CA 59.109 59.109 58.564 0.545 RESID 101 (M): CB 31.566 31.566 32.648 -1.082 RESID 101 (M): H 7.276 7.276 7.317 -0.041 RESID 102 (L): N 121.869 121.869 118.799 3.070 RESID 102 (L): HA 3.702 3.702 4.239 -0.537 RESID 102 (L): C 178.566 178.566 178.769 -0.203 RESID 102 (L): CA 58.646 58.646 56.911 1.735 RESID 102 (L): CB 41.243 41.243 42.107 -0.864 RESID 102 (L): H 8.497 8.497 7.870 0.627 RESID 103 (R): N 117.292 117.292 119.296 -2.004 RESID 103 (R): HA 3.960 3.960 4.348 -0.388 RESID 103 (R): C 178.818 178.818 177.781 1.037 RESID 103 (R): CA 59.269 59.269 58.180 1.089 RESID 103 (R): CB 30.031 30.031 29.342 0.689 RESID 103 (R): H 7.902 7.902 8.545 -0.643 RESID 104 (K): N 114.385 114.385 118.283 -3.898 RESID 104 (K): HA 4.230 4.230 4.167 0.063 RESID 104 (K): C 177.556 177.556 177.693 -0.137 RESID 104 (K): CA 57.648 57.648 58.269 -0.621 RESID 104 (K): CB 34.160 34.160 32.505 1.655 RESID 104 (K): H 7.176 7.176 8.052 -0.876 RESID 105 (N): N 114.310 114.310 115.787 -1.477 RESID 105 (N): HA 4.748 4.748 4.770 -0.022 RESID 105 (N): C 172.822 172.822 174.653 -1.831 RESID 105 (N): CA 54.721 54.721 54.456 0.265 RESID 105 (N): CB 42.360 42.360 40.526 1.834 RESID 105 (N): H 7.669 7.669 7.830 -0.161 RESID 106 (L): N 118.690 118.690 116.689 2.001 RESID 106 (L): HA 4.740 4.740 4.811 -0.071 RESID 106 (L): C 175.658 175.658 175.337 0.321 RESID 106 (L): CA 54.270 54.270 53.920 0.350 RESID 106 (L): CB 43.390 43.390 45.047 -1.657 RESID 106 (L): H 7.464 7.464 8.107 -0.643 RESID 107 (V): N 122.918 122.918 122.263 0.655 RESID 107 (V): HA 4.195 4.195 4.062 0.133 RESID 107 (V): C 176.054 176.054 176.159 -0.105 RESID 107 (V): CA 62.107 62.107 63.584 -1.477 RESID 107 (V): CB 33.327 33.327 31.553 1.774 RESID 107 (V): H 8.201 8.201 8.458 -0.257 RESID 108 (T): N 121.137 121.137 121.433 -0.296 RESID 108 (T): HA 4.333 4.333 4.545 -0.212 RESID 108 (T): C 174.216 174.216 173.682 0.534 RESID 108 (T): CA 62.534 62.534 60.921 1.613 RESID 108 (T): CB 69.689 69.689 69.963 -0.274 RESID 108 (T): H 8.532 8.532 8.287 0.245 RESID 109 (L): N 125.668 125.668 122.810 2.858 RESID 109 (L): HA 4.356 4.356 4.605 -0.249 RESID 109 (L): C 176.523 176.523 175.094 1.429 RESID 109 (L): CA 54.909 54.909 54.562 0.347 RESID 109 (L): CB 42.289 42.289 42.606 -0.317 RESID 109 (L): H 8.322 8.322 8.414 -0.092 RESID 110 (A): N 125.196 125.196 122.530 2.666 RESID 110 (A): HA 4.365 4.365 3.641 0.724 RESID 110 (A): C 176.847 176.847 175.471 1.376 RESID 110 (A): CA 52.445 52.445 51.279 1.167 RESID 110 (A): CB 19.617 19.617 21.055 -1.438 RESID 110 (A): H 8.265 8.265 7.984 0.281 N HA C CA CB H RESID 25 (N): -0.589 -0.076 -0.094 0.125 1.956 -0.281 RESID 26 (Q): 2.817 -0.026 1.265 1.059 1.367 0.469 RESID 27 (V): -1.987 0.526 -0.803 -1.572 2.614 1.434 RESID 28 (R): 1.185 0.993 ----- -2.002 -0.078 0.610 RESID 29 (P): ----- 0.383 ----- 0.256 -1.647 ----- RESID 30 (K): 1.549 -0.101 -0.980 2.221 0.027 0.033 RESID 31 (L): -2.410 -0.051 ----- 0.491 0.812 -0.278 RESID 32 (P): ----- -0.144 ----- 0.806 -0.063 ----- RESID 33 (L): -3.629 -0.269 -0.728 -0.550 -0.177 -0.996 RESID 34 (L): 0.766 -0.502 -0.843 -0.156 -0.120 -0.220 RESID 35 (K): -3.977 -0.139 1.448 0.477 0.314 0.026 RESID 36 (I): 1.565 -0.562 -1.620 -0.585 -0.647 -0.550 RESID 37 (L): -2.063 -0.521 1.002 0.274 -2.828 0.140 RESID 38 (H): -1.394 0.374 2.182 -2.100 0.644 0.172 RESID 39 (A): 1.926 0.082 1.061 0.412 -0.477 -0.258 RESID 40 (A): -0.479 -0.013 -0.685 1.220 1.584 0.212 RESID 41 (G): -2.546 ----- 0.242 -0.744 ----- -0.302 RESID 42 (A): 1.809 -0.019 -0.313 1.236 -0.624 -0.116 RESID 43 (Q): -0.492 -0.267 -0.823 -0.319 2.562 0.279 RESID 44 (G): -2.451 ----- 0.477 -1.339 ----- -0.135 RESID 45 (E): -6.792 0.704 -1.380 2.049 2.465 0.026 RESID 46 (M): -7.145 0.647 0.237 -1.414 4.107 -0.036 RESID 47 (F): 4.921 0.127 1.392 1.950 6.410 0.848 RESID 48 (T): -4.973 0.440 0.398 -0.755 0.804 0.447 RESID 49 (V): -0.468 -0.166 -0.340 0.378 -0.450 0.195 RESID 50 (K): 0.564 -0.104 1.130 0.772 0.505 -0.278 RESID 51 (E): 0.462 -0.044 -0.194 1.153 1.764 0.112 RESID 52 (V): 0.834 -0.942 -0.573 1.297 -0.244 -0.062 RESID 53 (M): -2.308 0.116 1.543 -1.276 0.379 -0.004 RESID 54 (H): -2.691 -0.037 1.595 -0.069 1.051 0.747 RESID 55 (Y): -1.646 0.004 -0.943 2.027 1.235 1.062 RESID 56 (L): 1.262 ----- -0.511 1.496 -0.090 -0.159 RESID 57 (G): -1.804 ----- 0.063 -0.536 ----- -0.625 RESID 58 (Q): -2.383 -0.208 -0.415 0.129 0.119 -0.333 RESID 59 (Y): -1.729 -0.305 -1.435 0.035 -0.182 0.365 RESID 60 (I): -2.895 -0.406 -0.388 -0.555 0.193 -0.979 RESID 61 (M): -3.159 0.168 2.542 -1.509 -1.432 -0.235 RESID 62 (V): 2.020 0.148 1.053 0.404 -0.208 0.850 RESID 63 (K): -0.933 -0.026 -0.995 -0.532 -1.301 -0.368 RESID 64 (Q): 1.471 -0.173 0.107 0.070 0.284 -0.406 RESID 65 (L): -3.179 0.085 1.013 0.980 -0.979 0.580 RESID 66 (Y): -2.280 0.294 -1.237 0.458 0.284 0.163 RESID 67 (D): 1.618 -0.293 -0.134 -0.337 0.133 0.239 RESID 68 (Q): -0.728 -0.282 -0.479 0.148 0.170 -0.270 RESID 69 (Q): -1.044 0.055 0.256 0.169 -0.132 -0.239 RESID 70 (E): 4.994 -0.195 -0.427 -0.369 -0.411 0.747 RESID 71 (Q): -3.703 0.464 -2.426 1.075 -0.150 -0.701 RESID 72 (H): -5.482 -0.187 -0.845 -1.152 1.175 -0.717 RESID 73 (M): -0.130 0.416 0.271 -1.235 -2.686 0.202 RESID 74 (V): -2.863 -0.186 1.279 0.415 -1.311 -0.065 RESID 75 (Y): 0.743 -0.203 -0.472 0.432 -2.976 -0.265 RESID 76 (C): 0.097 0.043 -0.150 -2.029 -1.148 -0.696 RESID 77 (G): 2.294 ----- -0.641 0.082 ----- 0.198 RESID 78 (G): -0.783 ----- -1.143 0.560 ----- 0.460 RESID 79 (D): -0.289 -0.120 -0.799 0.388 3.953 -0.133 RESID 80 (L): 5.633 -0.161 0.048 0.614 0.507 -0.408 RESID 81 (L): -1.432 -0.151 -0.035 0.739 1.368 1.974 RESID 82 (G): -0.882 ----- 1.033 0.650 ----- -0.254 RESID 83 (E): -0.583 -0.139 0.429 0.367 0.002 -0.462 RESID 84 (L): -1.490 -0.057 0.873 -0.196 0.198 -0.113 RESID 85 (L): 0.304 -0.369 0.228 0.791 0.996 0.187 RESID 86 (G): 1.963 ----- 0.092 0.866 ----- -0.194 RESID 87 (R): -3.844 -0.057 0.086 0.288 2.270 -0.126 RESID 88 (Q): -3.132 -0.474 1.286 0.476 0.760 -0.181 RESID 89 (S): -0.632 0.122 0.251 0.516 0.140 0.139 RESID 90 (F): -0.871 -0.252 -2.298 0.025 -1.037 -0.008 RESID 91 (S): 0.079 0.250 ----- -1.936 -1.919 0.721 RESID 92 (V): ----- -0.288 ----- -0.236 -0.854 ----- RESID 93 (K): -2.501 -0.501 0.305 -0.319 -1.883 0.281 RESID 94 (D): -3.193 -0.275 ----- -0.962 -0.560 -0.539 RESID 95 (P): ----- -0.125 ----- -0.572 -0.552 ----- RESID 96 (S): 2.422 -0.138 ----- 0.855 0.454 -0.648 RESID 97 (P): ----- 0.048 ----- 0.213 -0.112 ----- RESID 98 (L): -0.772 -0.325 ----- -0.669 0.140 -0.762 RESID 99 (Y): 0.069 0.060 0.717 -1.203 -0.896 0.150 RESID 100 (D): -0.295 -0.065 -0.549 0.499 0.027 -0.361 RESID 101 (M): 0.050 -0.203 3.141 0.545 -1.082 -0.041 RESID 102 (L): 3.070 -0.537 -0.203 1.735 -0.864 0.627 RESID 103 (R): -2.004 -0.388 1.037 1.089 0.689 -0.643 RESID 104 (K): -3.898 0.063 -0.137 -0.621 1.655 -0.876 RESID 105 (N): -1.477 -0.022 -1.831 0.265 1.834 -0.161 RESID 106 (L): 2.001 -0.071 0.321 0.350 -1.657 -0.643 RESID 107 (V): 0.655 0.133 -0.105 -1.477 1.774 -0.257 RESID 108 (T): -0.296 -0.212 0.534 1.613 -0.274 0.245 RESID 109 (L): 2.858 -0.249 1.429 0.347 -0.317 -0.092 RESID 110 (A): 2.666 0.724 1.376 1.167 -1.438 0.281 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 82 Average Difference: 0.635 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 93 Average Difference: 0.006 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 76 Average Difference: -0.086 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 87 Average Difference: -0.121 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 80 Average Difference: -0.185 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 82 Average Difference: 0.018 +/- 0.518 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 119.309 1.460 RESID 24 (I): HA 4.149 4.149 4.396 -0.247 RESID 24 (I): C 175.650 175.650 176.487 -0.837 RESID 24 (I): CA 61.085 61.085 60.173 0.912 RESID 24 (I): CB 38.887 38.887 38.620 0.267 RESID 24 (I): H 8.127 8.127 8.299 -0.172 RESID 25 (N): N 121.926 121.926 121.002 0.924 RESID 25 (N): HA 4.717 4.717 4.661 0.056 RESID 25 (N): C 174.775 174.775 174.540 0.235 RESID 25 (N): CA 53.316 53.316 53.380 -0.064 RESID 25 (N): CB 39.252 39.252 37.688 1.565 RESID 25 (N): H 8.441 8.441 8.617 -0.176 RESID 26 (Q): N 118.882 118.882 116.021 2.861 RESID 26 (Q): HA 4.569 4.569 4.559 0.010 RESID 26 (Q): C 175.291 175.291 174.814 0.477 RESID 26 (Q): CA 55.531 55.531 53.706 1.825 RESID 26 (Q): CB 31.943 31.943 31.041 0.902 RESID 26 (Q): H 8.206 8.206 7.710 0.496 RESID 27 (V): N 114.037 114.037 119.308 -5.271 RESID 27 (V): HA 4.849 4.849 4.428 0.421 RESID 27 (V): C 173.900 173.900 174.820 -0.920 RESID 27 (V): CA 58.943 58.943 59.392 -0.449 RESID 27 (V): CB 35.761 35.761 33.632 2.129 RESID 27 (V): H 9.411 9.411 8.051 1.360 RESID 28 (R): N 121.820 121.820 122.493 -0.673 RESID 28 (R): HA 5.453 5.453 4.606 0.847 RESID 28 (R): CA 52.421 52.421 54.322 -1.901 RESID 28 (R): CB 33.438 33.438 33.169 0.269 RESID 28 (R): H 8.904 8.904 8.333 0.571 RESID 29 (P): HA 4.996 4.996 4.595 0.401 RESID 29 (P): CA 61.767 61.767 61.777 -0.010 RESID 29 (P): CB 32.078 32.078 33.859 -1.781 RESID 30 (K): N 121.343 121.343 119.521 1.822 RESID 30 (K): HA 4.202 4.202 4.283 -0.081 RESID 30 (K): C 177.557 177.557 178.676 -1.119 RESID 30 (K): CA 57.645 57.645 55.239 2.406 RESID 30 (K): CB 33.858 33.858 33.727 0.131 RESID 30 (K): H 8.479 8.479 8.433 0.046 RESID 31 (L): N 121.732 121.732 123.131 -1.399 RESID 31 (L): HA 4.066 4.066 4.044 0.022 RESID 31 (L): CA 59.993 59.993 59.634 0.359 RESID 31 (L): CB 39.677 39.677 39.498 0.178 RESID 31 (L): H 8.621 8.621 8.818 -0.197 RESID 32 (P): HA 4.135 4.135 4.299 -0.164 RESID 32 (P): CA 66.355 66.355 65.503 0.852 RESID 32 (P): CB 31.303 31.303 31.285 0.018 RESID 33 (L): N 113.389 113.389 119.538 -6.149 RESID 33 (L): HA 3.982 3.982 4.140 -0.158 RESID 33 (L): C 177.726 177.726 178.899 -1.173 RESID 33 (L): CA 55.985 55.985 57.507 -1.522 RESID 33 (L): CB 41.687 41.687 41.654 0.033 RESID 33 (L): H 6.601 6.601 7.442 -0.841 RESID 34 (L): N 121.911 121.911 120.753 1.158 RESID 34 (L): HA 3.399 3.399 3.784 -0.385 RESID 34 (L): C 177.467 177.467 178.273 -0.806 RESID 34 (L): CA 58.071 58.071 58.299 -0.228 RESID 34 (L): CB 41.726 41.726 41.671 0.055 RESID 34 (L): H 8.414 8.414 8.677 -0.263 RESID 35 (K): N 115.046 115.046 119.341 -4.295 RESID 35 (K): HA 3.807 3.807 3.984 -0.177 RESID 35 (K): C 180.207 180.207 178.962 1.245 RESID 35 (K): CA 59.830 59.830 59.257 0.573 RESID 35 (K): CB 32.193 32.193 31.898 0.295 RESID 35 (K): H 7.981 7.981 7.668 0.313 RESID 36 (I): N 120.133 120.133 119.200 0.933 RESID 36 (I): HA 3.315 3.315 3.827 -0.512 RESID 36 (I): C 176.418 176.418 178.170 -1.752 RESID 36 (I): CA 64.315 64.315 65.334 -1.019 RESID 36 (I): CB 37.373 37.373 38.034 -0.661 RESID 36 (I): H 6.749 6.749 7.360 -0.611 RESID 37 (L): N 116.871 116.871 118.586 -1.715 RESID 37 (L): HA 3.535 3.535 3.981 -0.446 RESID 37 (L): C 180.263 180.263 179.204 1.059 RESID 37 (L): CA 58.102 58.102 57.748 0.354 RESID 37 (L): CB 38.981 38.981 41.762 -2.781 RESID 37 (L): H 7.643 7.643 7.439 0.204 RESID 38 (H): N 117.736 117.736 119.304 -1.568 RESID 38 (H): HA 4.662 4.662 4.275 0.387 RESID 38 (H): C 179.936 179.936 177.786 2.150 RESID 38 (H): CA 57.124 57.124 58.965 -1.841 RESID 38 (H): CB 30.617 30.617 30.042 0.575 RESID 38 (H): H 8.939 8.939 8.749 0.190 RESID 39 (A): N 124.182 124.182 122.181 2.001 RESID 39 (A): HA 4.254 4.254 4.185 0.069 RESID 39 (A): C 178.764 178.764 177.677 1.087 RESID 39 (A): CA 54.902 54.902 54.530 0.372 RESID 39 (A): CB 17.989 17.989 18.544 -0.555 RESID 39 (A): H 7.960 7.960 8.230 -0.270 RESID 40 (A): N 118.208 118.208 118.733 -0.525 RESID 40 (A): HA 4.422 4.422 4.489 -0.067 RESID 40 (A): C 176.261 176.261 177.045 -0.784 RESID 40 (A): CA 51.956 51.956 50.770 1.186 RESID 40 (A): CB 20.906 20.906 19.403 1.503 RESID 40 (A): H 7.652 7.652 7.449 0.203 RESID 41 (G): N 104.057 104.057 106.883 -2.826 RESID 41 (G): C 174.412 174.412 174.264 0.148 RESID 41 (G): CA 44.740 44.740 45.516 -0.776 RESID 41 (G): H 7.687 7.687 8.000 -0.313 RESID 42 (A): N 123.727 123.727 122.062 1.665 RESID 42 (A): HA 3.637 3.637 3.796 -0.159 RESID 42 (A): C 175.956 175.956 176.360 -0.404 RESID 42 (A): CA 52.536 52.536 51.407 1.129 RESID 42 (A): CB 19.127 19.127 19.754 -0.627 RESID 42 (A): H 7.569 7.569 7.715 -0.146 RESID 43 (Q): N 117.659 117.659 118.972 -1.313 RESID 43 (Q): HA 4.379 4.379 4.798 -0.419 RESID 43 (Q): C 175.528 175.528 176.224 -0.696 RESID 43 (Q): CA 54.500 54.500 54.519 -0.019 RESID 43 (Q): CB 31.835 31.835 29.319 2.517 RESID 43 (Q): H 8.537 8.537 8.340 0.197 RESID 44 (G): N 108.246 108.246 110.250 -2.004 RESID 44 (G): C 174.073 174.073 173.543 0.530 RESID 44 (G): CA 44.500 44.500 46.080 -1.579 RESID 44 (G): H 8.545 8.545 8.751 -0.206 RESID 45 (E): N 114.649 114.649 121.315 -6.666 RESID 45 (E): HA 4.610 4.610 3.846 0.764 RESID 45 (E): C 174.007 174.007 175.419 -1.412 RESID 45 (E): CA 56.851 56.851 54.813 2.038 RESID 45 (E): CB 32.797 32.797 30.287 2.510 RESID 45 (E): H 8.309 8.309 8.177 0.132 RESID 46 (M): N 115.512 115.512 122.552 -7.040 RESID 46 (M): HA 5.060 5.060 4.299 0.761 RESID 46 (M): C 174.637 174.637 174.362 0.275 RESID 46 (M): CA 54.012 54.012 55.413 -1.401 RESID 46 (M): CB 35.618 35.618 31.502 4.116 RESID 46 (M): H 6.881 6.881 6.840 0.041 RESID 47 (F): N 119.006 119.006 114.469 4.537 RESID 47 (F): HA 5.102 5.102 4.888 0.214 RESID 47 (F): C 175.742 175.742 173.913 1.829 RESID 47 (F): CA 57.167 57.167 55.252 1.915 RESID 47 (F): CB 46.737 46.737 39.237 7.500 RESID 47 (F): H 8.618 8.618 7.928 0.690 RESID 48 (T): N 110.826 110.826 115.151 -4.325 RESID 48 (T): HA 4.979 4.979 4.666 0.313 RESID 48 (T): C 176.666 176.666 176.536 0.130 RESID 48 (T): CA 60.870 60.870 62.103 -1.233 RESID 48 (T): CB 70.941 70.941 69.580 1.361 RESID 48 (T): H 9.140 9.140 8.432 0.708 RESID 49 (V): N 121.955 121.955 121.959 -0.004 RESID 49 (V): HA 3.386 3.386 3.647 -0.261 RESID 49 (V): C 177.726 177.726 177.774 -0.048 RESID 49 (V): CA 68.091 68.091 67.386 0.705 RESID 49 (V): CB 31.332 31.332 31.270 0.062 RESID 49 (V): H 9.104 9.104 9.072 0.032 RESID 50 (K): N 118.624 118.624 117.066 1.558 RESID 50 (K): HA 3.952 3.952 4.082 -0.130 RESID 50 (K): C 180.060 180.060 178.433 1.627 RESID 50 (K): CA 60.196 60.196 59.017 1.179 RESID 50 (K): CB 32.557 32.557 31.753 0.804 RESID 50 (K): H 8.168 8.168 8.591 -0.423 RESID 51 (E): N 119.782 119.782 119.976 -0.194 RESID 51 (E): HA 4.038 4.038 4.083 -0.045 RESID 51 (E): C 178.583 178.583 178.687 -0.104 RESID 51 (E): CA 59.622 59.622 58.385 1.237 RESID 51 (E): CB 31.206 31.206 29.611 1.595 RESID 51 (E): H 7.884 7.884 7.762 0.122 RESID 52 (V): N 119.239 119.239 117.999 1.240 RESID 52 (V): HA 3.253 3.253 4.172 -0.919 RESID 52 (V): C 177.546 177.546 178.228 -0.682 RESID 52 (V): CA 67.725 67.725 66.351 1.374 RESID 52 (V): CB 31.073 31.073 30.849 0.224 RESID 52 (V): H 8.268 8.268 8.365 -0.097 RESID 53 (M): N 114.767 114.767 117.352 -2.585 RESID 53 (M): HA 4.191 4.191 4.055 0.136 RESID 53 (M): C 178.640 178.640 177.314 1.326 RESID 53 (M): CA 57.503 57.503 58.722 -1.219 RESID 53 (M): CB 32.543 32.543 32.138 0.405 RESID 53 (M): H 8.221 8.221 8.323 -0.102 RESID 54 (H): N 118.978 118.978 121.941 -2.963 RESID 54 (H): HA 4.140 4.140 4.125 0.014 RESID 54 (H): C 178.531 178.531 177.008 1.523 RESID 54 (H): CA 59.967 59.967 60.164 -0.197 RESID 54 (H): CB 30.180 30.180 29.251 0.929 RESID 54 (H): H 8.086 8.086 7.579 0.507 RESID 55 (Y): N 116.937 116.937 118.075 -1.138 RESID 55 (Y): HA 3.865 3.865 3.840 0.025 RESID 55 (Y): C 177.684 177.684 178.597 -0.913 RESID 55 (Y): CA 63.483 63.483 61.305 2.178 RESID 55 (Y): CB 38.826 38.826 37.503 1.323 RESID 55 (Y): H 8.466 8.466 7.394 1.073 RESID 56 (L): N 121.122 121.122 119.631 1.491 RESID 56 (L): C 178.438 178.438 179.275 -0.837 RESID 56 (L): CA 58.625 58.625 57.451 1.174 RESID 56 (L): CB 41.698 41.698 41.427 0.271 RESID 56 (L): H 8.445 8.445 8.464 -0.019 RESID 57 (G): N 105.294 105.294 107.351 -2.057 RESID 57 (G): C 175.796 175.796 175.867 -0.071 RESID 57 (G): CA 46.882 46.882 47.448 -0.566 RESID 57 (G): H 7.630 7.630 8.471 -0.841 RESID 58 (Q): N 119.080 119.080 121.395 -2.315 RESID 58 (Q): HA 3.831 3.831 4.052 -0.221 RESID 58 (Q): C 177.478 177.478 177.905 -0.427 RESID 58 (Q): CA 58.471 58.471 58.290 0.181 RESID 58 (Q): CB 28.358 28.358 28.286 0.072 RESID 58 (Q): H 7.682 7.682 7.897 -0.215 RESID 59 (Y): N 121.140 121.140 122.961 -1.821 RESID 59 (Y): HA 3.809 3.809 4.114 -0.305 RESID 59 (Y): C 176.215 176.215 177.623 -1.408 RESID 59 (Y): CA 62.349 62.349 62.517 -0.168 RESID 59 (Y): CB 38.397 38.397 38.680 -0.283 RESID 59 (Y): H 8.515 8.515 8.243 0.272 RESID 60 (I): N 116.941 116.941 119.595 -2.654 RESID 60 (I): HA 3.282 3.282 3.669 -0.387 RESID 60 (I): C 177.952 177.952 178.329 -0.377 RESID 60 (I): CA 65.516 65.516 65.798 -0.282 RESID 60 (I): CB 38.334 38.334 37.989 0.345 RESID 60 (I): H 7.589 7.589 8.750 -1.161 RESID 61 (M): N 115.944 115.944 119.236 -3.292 RESID 61 (M): HA 4.511 4.511 4.416 0.095 RESID 61 (M): C 180.579 180.579 177.923 2.656 RESID 61 (M): CA 57.598 57.598 57.927 -0.329 RESID 61 (M): CB 31.334 31.334 32.459 -1.125 RESID 61 (M): H 7.736 7.736 7.988 -0.252 RESID 62 (V): N 121.027 121.027 120.148 0.879 RESID 62 (V): HA 3.835 3.835 3.670 0.165 RESID 62 (V): C 178.786 178.786 177.528 1.258 RESID 62 (V): CA 65.635 65.635 65.221 0.414 RESID 62 (V): CB 31.692 31.692 31.996 -0.304 RESID 62 (V): H 9.046 9.046 8.168 0.878 RESID 63 (K): N 116.925 116.925 117.530 -0.605 RESID 63 (K): HA 4.055 4.055 4.051 0.004 RESID 63 (K): C 174.784 174.784 176.164 -1.380 RESID 63 (K): CA 55.877 55.877 55.766 0.111 RESID 63 (K): CB 31.179 31.179 31.880 -0.701 RESID 63 (K): H 7.835 7.835 8.231 -0.396 RESID 64 (Q): N 115.390 115.390 112.949 2.441 RESID 64 (Q): HA 3.652 3.652 3.832 -0.180 RESID 64 (Q): C 175.550 175.550 175.355 0.195 RESID 64 (Q): CA 56.698 56.698 56.583 0.115 RESID 64 (Q): CB 26.101 26.101 25.823 0.278 RESID 64 (Q): H 7.664 7.664 7.997 -0.333 RESID 65 (L): N 115.745 115.745 118.807 -3.062 RESID 65 (L): HA 4.443 4.443 4.358 0.085 RESID 65 (L): C 175.979 175.979 174.951 1.028 RESID 65 (L): CA 54.475 54.475 53.538 0.937 RESID 65 (L): CB 41.665 41.665 42.717 -1.052 RESID 65 (L): H 8.060 8.060 7.378 0.682 RESID 66 (Y): N 113.559 113.559 115.784 -2.225 RESID 66 (Y): HA 5.270 5.270 4.977 0.293 RESID 66 (Y): C 174.107 174.107 175.323 -1.216 RESID 66 (Y): CA 54.569 54.569 54.103 0.466 RESID 66 (Y): CB 39.535 39.535 39.330 0.205 RESID 66 (Y): H 6.881 6.881 6.695 0.186 RESID 67 (D): N 122.377 122.377 120.710 1.667 RESID 67 (D): HA 4.428 4.428 4.755 -0.327 RESID 67 (D): C 176.779 176.779 177.380 -0.601 RESID 67 (D): CA 53.867 53.867 54.545 -0.678 RESID 67 (D): CB 43.117 43.117 43.141 -0.024 RESID 67 (D): H 8.311 8.311 8.250 0.061 RESID 68 (Q): N 123.286 123.286 123.629 -0.343 RESID 68 (Q): HA 3.891 3.891 4.151 -0.260 RESID 68 (Q): C 177.122 177.122 177.398 -0.276 RESID 68 (Q): CA 58.767 58.767 58.443 0.324 RESID 68 (Q): CB 28.883 28.883 28.636 0.247 RESID 68 (Q): H 8.564 8.564 8.828 -0.264 RESID 69 (Q): N 115.517 115.517 115.397 0.120 RESID 69 (Q): HA 4.338 4.338 4.436 -0.098 RESID 69 (Q): C 176.272 176.272 175.795 0.477 RESID 69 (Q): CA 56.914 56.914 55.868 1.046 RESID 69 (Q): CB 29.828 29.828 30.142 -0.314 RESID 69 (Q): H 8.365 8.365 8.629 -0.264 RESID 70 (E): N 122.421 122.421 118.629 3.792 RESID 70 (E): HA 4.472 4.472 4.706 -0.234 RESID 70 (E): C 175.832 175.832 176.387 -0.555 RESID 70 (E): CA 54.974 54.974 55.569 -0.595 RESID 70 (E): CB 29.537 29.537 29.829 -0.292 RESID 70 (E): H 8.227 8.227 7.790 0.437 RESID 71 (Q): N 119.320 119.320 123.546 -4.226 RESID 71 (Q): HA 4.436 4.436 4.019 0.417 RESID 71 (Q): C 174.308 174.308 176.353 -2.045 RESID 71 (Q): CA 59.391 59.391 58.008 1.383 RESID 71 (Q): CB 28.075 28.075 28.442 -0.367 RESID 71 (Q): H 8.209 8.209 8.900 -0.691 RESID 72 (H): N 109.930 109.930 115.369 -5.439 RESID 72 (H): HA 4.193 4.193 4.461 -0.268 RESID 72 (H): C 173.866 173.866 174.308 -0.442 RESID 72 (H): CA 56.032 56.032 56.555 -0.523 RESID 72 (H): CB 31.037 31.037 29.811 1.226 RESID 72 (H): H 7.392 7.392 8.094 -0.702 RESID 73 (M): N 119.471 119.471 120.819 -1.348 RESID 73 (M): HA 4.592 4.592 4.237 0.355 RESID 73 (M): C 174.242 174.242 174.052 0.190 RESID 73 (M): CA 52.955 52.955 54.020 -1.065 RESID 73 (M): CB 31.351 31.351 33.803 -2.452 RESID 73 (M): H 7.693 7.693 7.713 -0.020 RESID 74 (V): N 122.811 122.811 126.668 -3.857 RESID 74 (V): HA 3.925 3.925 4.139 -0.214 RESID 74 (V): C 174.851 174.851 173.696 1.155 RESID 74 (V): CA 61.355 61.355 60.533 0.822 RESID 74 (V): CB 32.479 32.479 33.235 -0.756 RESID 74 (V): H 8.444 8.444 8.672 -0.228 RESID 75 (Y): N 125.895 125.895 125.334 0.561 RESID 75 (Y): HA 4.766 4.766 4.910 -0.144 RESID 75 (Y): C 174.923 174.923 175.642 -0.719 RESID 75 (Y): CA 57.567 57.567 57.702 -0.135 RESID 75 (Y): CB 38.494 38.494 41.034 -2.540 RESID 75 (Y): H 8.253 8.253 8.683 -0.430 RESID 76 (C): N 116.829 116.829 118.321 -1.492 RESID 76 (C): HA 4.748 4.748 4.741 0.007 RESID 76 (C): C 174.231 174.231 174.491 -0.260 RESID 76 (C): CA 55.950 55.950 58.103 -2.153 RESID 76 (C): CB 29.488 29.488 30.450 -0.962 RESID 76 (C): H 8.269 8.269 9.136 -0.867 RESID 77 (G): N 111.816 111.816 108.908 2.908 RESID 77 (G): C 174.662 174.662 175.486 -0.824 RESID 77 (G): CA 47.002 47.002 46.459 0.543 RESID 77 (G): H 8.506 8.506 8.256 0.250 RESID 78 (G): N 113.070 113.070 115.186 -2.116 RESID 78 (G): C 172.811 172.811 173.968 -1.157 RESID 78 (G): CA 45.562 45.562 44.961 0.601 RESID 78 (G): H 8.893 8.893 9.280 -0.387 RESID 79 (D): N 119.638 119.638 120.075 -0.437 RESID 79 (D): HA 4.889 4.889 4.875 0.014 RESID 79 (D): C 176.302 176.302 177.211 -0.909 RESID 79 (D): CA 52.930 52.930 53.141 -0.210 RESID 79 (D): CB 47.082 47.082 43.151 3.931 RESID 79 (D): H 7.797 7.797 7.880 -0.083 RESID 80 (L): N 128.693 128.693 124.347 4.346 RESID 80 (L): HA 4.074 4.074 4.092 -0.018 RESID 80 (L): C 179.059 179.059 179.155 -0.096 RESID 80 (L): CA 58.408 58.408 57.593 0.815 RESID 80 (L): CB 42.289 42.289 42.157 0.132 RESID 80 (L): H 8.587 8.587 9.070 -0.483 RESID 81 (L): N 118.808 118.808 120.361 -1.553 RESID 81 (L): HA 3.871 3.871 4.029 -0.158 RESID 81 (L): C 178.542 178.542 178.208 0.334 RESID 81 (L): CA 58.456 58.456 57.543 0.913 RESID 81 (L): CB 42.517 42.517 41.419 1.098 RESID 81 (L): H 9.987 9.987 9.320 0.667 RESID 82 (G): N 105.718 105.718 106.598 -0.880 RESID 82 (G): C 176.907 176.907 175.875 1.032 RESID 82 (G): CA 47.887 47.887 47.248 0.639 RESID 82 (G): H 7.572 7.572 7.950 -0.378 RESID 83 (E): N 121.784 121.784 122.340 -0.556 RESID 83 (E): HA 3.988 3.988 4.124 -0.136 RESID 83 (E): C 179.215 179.215 178.790 0.425 RESID 83 (E): CA 58.838 58.838 58.553 0.285 RESID 83 (E): CB 29.385 29.385 29.415 -0.029 RESID 83 (E): H 7.531 7.531 8.010 -0.479 RESID 84 (L): N 118.571 118.571 120.280 -1.709 RESID 84 (L): HA 4.035 4.035 4.115 -0.080 RESID 84 (L): C 178.842 178.842 178.057 0.785 RESID 84 (L): CA 57.207 57.207 57.427 -0.220 RESID 84 (L): CB 42.255 42.255 42.114 0.141 RESID 84 (L): H 7.726 7.726 7.783 -0.057 RESID 85 (L): N 115.231 115.231 114.131 1.100 RESID 85 (L): HA 3.819 3.819 4.069 -0.250 RESID 85 (L): C 177.773 177.773 177.681 0.092 RESID 85 (L): CA 55.997 55.997 55.527 0.470 RESID 85 (L): CB 43.697 43.697 42.510 1.187 RESID 85 (L): H 8.098 8.098 8.048 0.050 RESID 86 (G): N 107.700 107.700 105.384 2.316 RESID 86 (G): C 174.143 174.143 174.062 0.081 RESID 86 (G): CA 46.221 46.221 45.359 0.862 RESID 86 (G): H 7.993 7.993 8.181 -0.188 RESID 87 (R): N 113.457 113.457 117.593 -4.136 RESID 87 (R): HA 4.655 4.655 4.681 -0.026 RESID 87 (R): C 174.720 174.720 174.957 -0.237 RESID 87 (R): CA 54.040 54.040 53.740 0.300 RESID 87 (R): CB 34.139 34.139 32.016 2.123 RESID 87 (R): H 7.420 7.420 7.568 -0.148 RESID 88 (Q): N 116.390 116.390 120.396 -4.006 RESID 88 (Q): HA 4.074 4.074 4.482 -0.408 RESID 88 (Q): C 175.946 175.946 174.744 1.202 RESID 88 (Q): CA 56.932 56.932 56.315 0.618 RESID 88 (Q): CB 29.695 29.695 29.091 0.604 RESID 88 (Q): H 8.680 8.680 8.836 -0.156 RESID 89 (S): N 110.868 110.868 111.479 -0.611 RESID 89 (S): HA 5.434 5.434 5.479 -0.045 RESID 89 (S): C 173.062 173.062 173.235 -0.173 RESID 89 (S): CA 56.819 56.819 56.189 0.630 RESID 89 (S): CB 66.322 66.322 66.426 -0.104 RESID 89 (S): H 7.643 7.643 7.559 0.084 RESID 90 (F): N 115.543 115.543 116.855 -1.312 RESID 90 (F): HA 4.696 4.696 5.002 -0.306 RESID 90 (F): C 170.352 170.352 172.705 -2.353 RESID 90 (F): CA 57.382 57.382 57.133 0.249 RESID 90 (F): CB 40.007 40.007 41.366 -1.359 RESID 90 (F): H 8.563 8.563 8.768 -0.205 RESID 91 (S): N 113.760 113.760 113.116 0.644 RESID 91 (S): HA 5.360 5.360 4.956 0.404 RESID 91 (S): CA 54.621 54.621 56.178 -1.558 RESID 91 (S): CB 65.235 65.235 66.839 -1.604 RESID 91 (S): H 8.971 8.971 8.189 0.782 RESID 92 (V): HA 3.897 3.897 3.909 -0.012 RESID 92 (V): CA 64.112 64.112 65.493 -1.381 RESID 92 (V): CB 31.017 31.017 31.671 -0.653 RESID 93 (K): N 116.633 116.633 119.753 -3.120 RESID 93 (K): HA 3.965 3.965 4.310 -0.345 RESID 93 (K): C 177.088 177.088 176.535 0.553 RESID 93 (K): CA 57.231 57.231 57.474 -0.243 RESID 93 (K): CB 32.007 32.007 33.647 -1.640 RESID 93 (K): H 8.072 8.072 7.691 0.381 RESID 94 (D): N 115.257 115.257 118.610 -3.353 RESID 94 (D): HA 4.975 4.975 5.190 -0.215 RESID 94 (D): CA 51.255 51.255 50.860 0.395 RESID 94 (D): CB 41.242 41.242 41.435 -0.193 RESID 94 (D): H 7.449 7.449 8.135 -0.686 RESID 95 (P): HA 4.427 4.427 4.737 -0.310 RESID 95 (P): CA 63.352 63.352 63.612 -0.260 RESID 95 (P): CB 32.055 32.055 32.754 -0.699 RESID 96 (S): N 118.817 118.817 117.388 1.429 RESID 96 (S): HA 4.222 4.222 4.356 -0.134 RESID 96 (S): CA 64.292 64.292 63.678 0.614 RESID 96 (S): CB 61.726 61.726 61.041 0.685 RESID 96 (S): H 8.060 8.060 8.591 -0.531 RESID 97 (P): HA 4.351 4.351 4.180 0.171 RESID 97 (P): CA 65.764 65.764 65.672 0.092 RESID 97 (P): CB 31.316 31.316 31.407 -0.091 RESID 98 (L): N 117.964 117.964 118.979 -1.015 RESID 98 (L): HA 3.628 3.628 3.854 -0.226 RESID 98 (L): CA 57.147 57.147 57.754 -0.607 RESID 98 (L): CB 41.472 41.472 41.766 -0.294 RESID 98 (L): H 7.127 7.127 7.668 -0.541 RESID 99 (Y): N 118.182 118.182 116.935 1.247 RESID 99 (Y): HA 4.160 4.160 4.140 0.020 RESID 99 (Y): C 178.914 178.914 178.270 0.644 RESID 99 (Y): CA 60.912 60.912 61.770 -0.858 RESID 99 (Y): CB 36.928 36.928 37.777 -0.849 RESID 99 (Y): H 7.594 7.594 7.482 0.112 RESID 100 (D): N 119.704 119.704 120.266 -0.562 RESID 100 (D): HA 4.322 4.322 4.393 -0.071 RESID 100 (D): C 177.737 177.737 178.377 -0.640 RESID 100 (D): CA 57.639 57.639 57.025 0.614 RESID 100 (D): CB 40.893 40.893 40.904 -0.011 RESID 100 (D): H 8.262 8.262 8.542 -0.280 RESID 101 (M): N 118.844 118.844 119.201 -0.357 RESID 101 (M): HA 3.974 3.974 4.118 -0.144 RESID 101 (M): C 180.080 180.080 177.100 2.980 RESID 101 (M): CA 59.109 59.109 58.754 0.355 RESID 101 (M): CB 31.566 31.566 32.668 -1.102 RESID 101 (M): H 7.276 7.276 7.678 -0.402 RESID 102 (L): N 121.869 121.869 118.150 3.719 RESID 102 (L): HA 3.702 3.702 4.193 -0.491 RESID 102 (L): C 178.566 178.566 179.324 -0.758 RESID 102 (L): CA 58.646 58.646 56.902 1.744 RESID 102 (L): CB 41.243 41.243 41.985 -0.742 RESID 102 (L): H 8.497 8.497 7.828 0.669 RESID 103 (R): N 117.292 117.292 119.284 -1.992 RESID 103 (R): HA 3.960 3.960 4.253 -0.293 RESID 103 (R): C 178.818 178.818 177.655 1.163 RESID 103 (R): CA 59.269 59.269 58.259 1.010 RESID 103 (R): CB 30.031 30.031 29.253 0.778 RESID 103 (R): H 7.902 7.902 8.528 -0.626 RESID 104 (K): N 114.385 114.385 118.006 -3.621 RESID 104 (K): HA 4.230 4.230 4.123 0.107 RESID 104 (K): C 177.556 177.556 177.427 0.129 RESID 104 (K): CA 57.648 57.648 58.098 -0.450 RESID 104 (K): CB 34.160 34.160 32.552 1.608 RESID 104 (K): H 7.176 7.176 7.791 -0.615 RESID 105 (N): N 114.310 114.310 116.740 -2.430 RESID 105 (N): HA 4.748 4.748 4.746 0.002 RESID 105 (N): C 172.822 172.822 175.707 -2.885 RESID 105 (N): CA 54.721 54.721 53.837 0.884 RESID 105 (N): CB 42.360 42.360 40.318 2.042 RESID 105 (N): H 7.669 7.669 7.882 -0.213 RESID 106 (L): N 118.690 118.690 120.052 -1.362 RESID 106 (L): HA 4.740 4.740 4.578 0.162 RESID 106 (L): C 175.658 175.658 176.185 -0.527 RESID 106 (L): CA 54.270 54.270 54.853 -0.583 RESID 106 (L): CB 43.390 43.390 42.804 0.586 RESID 106 (L): H 7.464 7.464 7.823 -0.359 RESID 107 (V): N 122.918 122.918 121.983 0.935 RESID 107 (V): HA 4.195 4.195 4.063 0.132 RESID 107 (V): C 176.054 176.054 176.172 -0.118 RESID 107 (V): CA 62.107 62.107 63.644 -1.537 RESID 107 (V): CB 33.327 33.327 30.495 2.832 RESID 107 (V): H 8.201 8.201 8.280 -0.079 RESID 108 (T): N 121.137 121.137 121.812 -0.675 RESID 108 (T): HA 4.333 4.333 4.462 -0.129 RESID 108 (T): C 174.216 174.216 173.623 0.593 RESID 108 (T): CA 62.534 62.534 61.373 1.161 RESID 108 (T): CB 69.689 69.689 70.129 -0.440 RESID 108 (T): H 8.532 8.532 8.131 0.401 RESID 109 (L): N 125.668 125.668 122.503 3.165 RESID 109 (L): HA 4.356 4.356 4.577 -0.221 RESID 109 (L): C 176.523 176.523 175.688 0.835 RESID 109 (L): CA 54.909 54.909 55.058 -0.149 RESID 109 (L): CB 42.289 42.289 42.026 0.263 RESID 109 (L): H 8.322 8.322 8.478 -0.156 RESID 110 (A): N 125.196 125.196 122.799 2.397 RESID 110 (A): HA 4.365 4.365 4.383 -0.018 RESID 110 (A): C 176.847 176.847 175.689 1.158 RESID 110 (A): CA 52.445 52.445 51.513 0.932 RESID 110 (A): CB 19.617 19.617 20.723 -1.106 RESID 110 (A): H 8.265 8.265 8.078 0.187 N HA C CA CB H RESID 25 (N): 0.924 0.056 0.235 -0.064 1.565 -0.176 RESID 26 (Q): 2.861 0.010 0.477 1.825 0.902 0.496 RESID 27 (V): -5.271 0.421 -0.920 -0.449 2.129 1.360 RESID 28 (R): -0.673 0.847 ----- -1.901 0.269 0.571 RESID 29 (P): ----- 0.401 ----- -0.010 -1.781 ----- RESID 30 (K): 1.822 -0.081 -1.119 2.406 0.131 0.046 RESID 31 (L): -1.399 0.022 ----- 0.359 0.178 -0.197 RESID 32 (P): ----- -0.164 ----- 0.852 0.018 ----- RESID 33 (L): -6.149 -0.158 -1.173 -1.522 0.033 -0.841 RESID 34 (L): 1.158 -0.385 -0.806 -0.228 0.055 -0.263 RESID 35 (K): -4.295 -0.177 1.245 0.573 0.295 0.313 RESID 36 (I): 0.933 -0.512 -1.752 -1.019 -0.661 -0.611 RESID 37 (L): -1.715 -0.446 1.059 0.354 -2.781 0.204 RESID 38 (H): -1.568 0.387 2.150 -1.841 0.575 0.190 RESID 39 (A): 2.001 0.069 1.087 0.372 -0.555 -0.270 RESID 40 (A): -0.525 -0.067 -0.784 1.186 1.503 0.203 RESID 41 (G): -2.826 ----- 0.148 -0.776 ----- -0.313 RESID 42 (A): 1.665 -0.159 -0.404 1.129 -0.627 -0.146 RESID 43 (Q): -1.313 -0.419 -0.696 -0.019 2.517 0.197 RESID 44 (G): -2.004 ----- 0.530 -1.579 ----- -0.206 RESID 45 (E): -6.666 0.764 -1.412 2.038 2.510 0.132 RESID 46 (M): -7.040 0.761 0.275 -1.401 4.116 0.041 RESID 47 (F): 4.537 0.214 1.829 1.915 7.500 0.690 RESID 48 (T): -4.325 0.313 0.130 -1.233 1.361 0.708 RESID 49 (V): -0.004 -0.261 -0.048 0.705 0.062 0.032 RESID 50 (K): 1.558 -0.130 1.627 1.179 0.804 -0.423 RESID 51 (E): -0.194 -0.045 -0.104 1.237 1.595 0.122 RESID 52 (V): 1.240 -0.919 -0.682 1.374 0.224 -0.097 RESID 53 (M): -2.585 0.136 1.326 -1.219 0.405 -0.102 RESID 54 (H): -2.963 0.014 1.523 -0.197 0.929 0.507 RESID 55 (Y): -1.138 0.025 -0.913 2.178 1.323 1.073 RESID 56 (L): 1.491 ----- -0.837 1.174 0.271 -0.019 RESID 57 (G): -2.057 ----- -0.071 -0.566 ----- -0.841 RESID 58 (Q): -2.315 -0.221 -0.427 0.181 0.072 -0.215 RESID 59 (Y): -1.821 -0.305 -1.408 -0.168 -0.283 0.272 RESID 60 (I): -2.654 -0.387 -0.377 -0.282 0.345 -1.161 RESID 61 (M): -3.292 0.095 2.656 -0.329 -1.125 -0.252 RESID 62 (V): 0.879 0.165 1.258 0.414 -0.304 0.878 RESID 63 (K): -0.605 0.004 -1.380 0.111 -0.701 -0.396 RESID 64 (Q): 2.441 -0.180 0.195 0.115 0.278 -0.333 RESID 65 (L): -3.062 0.085 1.028 0.937 -1.052 0.682 RESID 66 (Y): -2.225 0.293 -1.216 0.466 0.205 0.186 RESID 67 (D): 1.667 -0.327 -0.601 -0.678 -0.024 0.061 RESID 68 (Q): -0.343 -0.260 -0.276 0.324 0.247 -0.264 RESID 69 (Q): 0.120 -0.098 0.477 1.046 -0.314 -0.264 RESID 70 (E): 3.792 -0.234 -0.555 -0.595 -0.292 0.437 RESID 71 (Q): -4.226 0.417 -2.045 1.383 -0.367 -0.691 RESID 72 (H): -5.439 -0.268 -0.442 -0.523 1.226 -0.702 RESID 73 (M): -1.348 0.355 0.190 -1.065 -2.452 -0.020 RESID 74 (V): -3.857 -0.214 1.155 0.822 -0.756 -0.228 RESID 75 (Y): 0.561 -0.144 -0.719 -0.135 -2.540 -0.430 RESID 76 (C): -1.492 0.007 -0.260 -2.153 -0.962 -0.867 RESID 77 (G): 2.908 ----- -0.824 0.543 ----- 0.250 RESID 78 (G): -2.116 ----- -1.157 0.601 ----- -0.387 RESID 79 (D): -0.437 0.014 -0.909 -0.210 3.931 -0.083 RESID 80 (L): 4.346 -0.018 -0.096 0.815 0.132 -0.483 RESID 81 (L): -1.553 -0.158 0.334 0.913 1.098 0.667 RESID 82 (G): -0.880 ----- 1.032 0.639 ----- -0.378 RESID 83 (E): -0.556 -0.136 0.425 0.285 -0.029 -0.479 RESID 84 (L): -1.709 -0.080 0.785 -0.220 0.141 -0.057 RESID 85 (L): 1.100 -0.250 0.092 0.470 1.187 0.050 RESID 86 (G): 2.316 ----- 0.081 0.862 ----- -0.188 RESID 87 (R): -4.136 -0.026 -0.237 0.300 2.123 -0.148 RESID 88 (Q): -4.006 -0.408 1.202 0.618 0.604 -0.156 RESID 89 (S): -0.611 -0.045 -0.173 0.630 -0.104 0.084 RESID 90 (F): -1.312 -0.306 -2.353 0.249 -1.359 -0.205 RESID 91 (S): 0.644 0.404 ----- -1.558 -1.604 0.782 RESID 92 (V): ----- -0.012 ----- -1.381 -0.653 ----- RESID 93 (K): -3.120 -0.345 0.553 -0.243 -1.640 0.381 RESID 94 (D): -3.353 -0.215 ----- 0.395 -0.193 -0.686 RESID 95 (P): ----- -0.310 ----- -0.260 -0.699 ----- RESID 96 (S): 1.429 -0.134 ----- 0.614 0.685 -0.531 RESID 97 (P): ----- 0.171 ----- 0.092 -0.091 ----- RESID 98 (L): -1.015 -0.226 ----- -0.607 -0.294 -0.541 RESID 99 (Y): 1.247 0.020 0.644 -0.858 -0.849 0.112 RESID 100 (D): -0.562 -0.071 -0.640 0.614 -0.011 -0.280 RESID 101 (M): -0.357 -0.144 2.980 0.355 -1.102 -0.402 RESID 102 (L): 3.719 -0.491 -0.758 1.744 -0.742 0.669 RESID 103 (R): -1.992 -0.293 1.163 1.010 0.778 -0.626 RESID 104 (K): -3.621 0.107 0.129 -0.450 1.608 -0.615 RESID 105 (N): -2.430 0.002 -2.885 0.884 2.042 -0.213 RESID 106 (L): -1.362 0.162 -0.527 -0.583 0.586 -0.359 RESID 107 (V): 0.935 0.132 -0.118 -1.537 2.832 -0.079 RESID 108 (T): -0.675 -0.129 0.593 1.161 -0.440 0.401 RESID 109 (L): 3.165 -0.221 0.835 -0.149 0.263 -0.156 RESID 110 (A): 2.397 -0.018 1.158 0.932 -1.106 0.187 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 82 Average Difference: 0.828 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 93 Average Difference: -0.005 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 76 Average Difference: 0.004 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 87 Average Difference: -0.164 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 80 Average Difference: -0.293 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 82 Average Difference: 0.056 +/- 0.467 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 119.023 1.746 RESID 24 (I): HA 4.149 4.149 4.240 -0.091 RESID 24 (I): C 175.650 175.650 175.955 -0.305 RESID 24 (I): CA 61.085 61.085 60.794 0.291 RESID 24 (I): CB 38.887 38.887 38.699 0.188 RESID 24 (I): H 8.127 8.127 8.197 -0.070 RESID 25 (N): N 121.926 121.926 123.663 -1.737 RESID 25 (N): HA 4.717 4.717 4.747 -0.030 RESID 25 (N): C 174.775 174.775 174.616 0.159 RESID 25 (N): CA 53.316 53.316 53.206 0.110 RESID 25 (N): CB 39.252 39.252 37.388 1.864 RESID 25 (N): H 8.441 8.441 8.598 -0.157 RESID 26 (Q): N 118.882 118.882 114.627 4.255 RESID 26 (Q): HA 4.569 4.569 4.623 -0.054 RESID 26 (Q): C 175.291 175.291 173.849 1.442 RESID 26 (Q): CA 55.531 55.531 54.651 0.880 RESID 26 (Q): CB 31.943 31.943 30.335 1.608 RESID 26 (Q): H 8.206 8.206 7.931 0.275 RESID 27 (V): N 114.037 114.037 117.779 -3.742 RESID 27 (V): HA 4.849 4.849 4.508 0.341 RESID 27 (V): C 173.900 173.900 174.932 -1.032 RESID 27 (V): CA 58.943 58.943 60.183 -1.240 RESID 27 (V): CB 35.761 35.761 33.959 1.802 RESID 27 (V): H 9.411 9.411 7.948 1.463 RESID 28 (R): N 121.820 121.820 121.141 0.679 RESID 28 (R): HA 5.453 5.453 4.536 0.917 RESID 28 (R): CA 52.421 52.421 54.253 -1.832 RESID 28 (R): CB 33.438 33.438 33.208 0.230 RESID 28 (R): H 8.904 8.904 8.467 0.437 RESID 29 (P): HA 4.996 4.996 4.678 0.318 RESID 29 (P): CA 61.767 61.767 62.106 -0.339 RESID 29 (P): CB 32.078 32.078 33.241 -1.163 RESID 30 (K): N 121.343 121.343 119.625 1.718 RESID 30 (K): HA 4.202 4.202 4.286 -0.084 RESID 30 (K): C 177.557 177.557 178.640 -1.083 RESID 30 (K): CA 57.645 57.645 55.318 2.327 RESID 30 (K): CB 33.858 33.858 33.745 0.113 RESID 30 (K): H 8.479 8.479 8.450 0.029 RESID 31 (L): N 121.732 121.732 123.488 -1.756 RESID 31 (L): HA 4.066 4.066 4.093 -0.027 RESID 31 (L): CA 59.993 59.993 59.547 0.446 RESID 31 (L): CB 39.677 39.677 39.647 0.030 RESID 31 (L): H 8.621 8.621 8.872 -0.251 RESID 32 (P): HA 4.135 4.135 4.278 -0.143 RESID 32 (P): CA 66.355 66.355 65.703 0.652 RESID 32 (P): CB 31.303 31.303 31.278 0.025 RESID 33 (L): N 113.389 113.389 118.457 -5.068 RESID 33 (L): HA 3.982 3.982 4.162 -0.180 RESID 33 (L): C 177.726 177.726 178.567 -0.841 RESID 33 (L): CA 55.985 55.985 57.384 -1.399 RESID 33 (L): CB 41.687 41.687 41.825 -0.138 RESID 33 (L): H 6.601 6.601 7.522 -0.921 RESID 34 (L): N 121.911 121.911 120.822 1.089 RESID 34 (L): HA 3.399 3.399 3.825 -0.426 RESID 34 (L): C 177.467 177.467 178.250 -0.783 RESID 34 (L): CA 58.071 58.071 58.548 -0.477 RESID 34 (L): CB 41.726 41.726 41.797 -0.070 RESID 34 (L): H 8.414 8.414 8.499 -0.085 RESID 35 (K): N 115.046 115.046 117.729 -2.683 RESID 35 (K): HA 3.807 3.807 4.140 -0.333 RESID 35 (K): C 180.207 180.207 178.872 1.335 RESID 35 (K): CA 59.830 59.830 59.062 0.768 RESID 35 (K): CB 32.193 32.193 31.824 0.369 RESID 35 (K): H 7.981 7.981 7.966 0.015 RESID 36 (I): N 120.133 120.133 121.095 -0.962 RESID 36 (I): HA 3.315 3.315 3.813 -0.498 RESID 36 (I): C 176.418 176.418 178.032 -1.614 RESID 36 (I): CA 64.315 64.315 64.957 -0.642 RESID 36 (I): CB 37.373 37.373 37.815 -0.441 RESID 36 (I): H 6.749 6.749 7.370 -0.621 RESID 37 (L): N 116.871 116.871 118.190 -1.319 RESID 37 (L): HA 3.535 3.535 3.948 -0.413 RESID 37 (L): C 180.263 180.263 179.216 1.047 RESID 37 (L): CA 58.102 58.102 57.640 0.462 RESID 37 (L): CB 38.981 38.981 41.684 -2.704 RESID 37 (L): H 7.643 7.643 7.403 0.240 RESID 38 (H): N 117.736 117.736 119.424 -1.688 RESID 38 (H): HA 4.662 4.662 4.283 0.379 RESID 38 (H): C 179.936 179.936 177.696 2.240 RESID 38 (H): CA 57.124 57.124 59.420 -2.296 RESID 38 (H): CB 30.617 30.617 30.302 0.315 RESID 38 (H): H 8.939 8.939 8.789 0.150 RESID 39 (A): N 124.182 124.182 122.203 1.979 RESID 39 (A): HA 4.254 4.254 4.200 0.054 RESID 39 (A): C 178.764 178.764 177.762 1.002 RESID 39 (A): CA 54.902 54.902 54.496 0.406 RESID 39 (A): CB 17.989 17.989 18.586 -0.597 RESID 39 (A): H 7.960 7.960 8.302 -0.342 RESID 40 (A): N 118.208 118.208 118.945 -0.737 RESID 40 (A): HA 4.422 4.422 4.460 -0.038 RESID 40 (A): C 176.261 176.261 177.096 -0.835 RESID 40 (A): CA 51.956 51.956 50.828 1.129 RESID 40 (A): CB 20.906 20.906 19.232 1.674 RESID 40 (A): H 7.652 7.652 7.444 0.208 RESID 41 (G): N 104.057 104.057 106.652 -2.595 RESID 41 (G): C 174.412 174.412 174.252 0.160 RESID 41 (G): CA 44.740 44.740 45.426 -0.686 RESID 41 (G): H 7.687 7.687 7.949 -0.262 RESID 42 (A): N 123.727 123.727 122.099 1.628 RESID 42 (A): HA 3.637 3.637 3.718 -0.081 RESID 42 (A): C 175.956 175.956 176.437 -0.481 RESID 42 (A): CA 52.536 52.536 51.547 0.989 RESID 42 (A): CB 19.127 19.127 19.615 -0.488 RESID 42 (A): H 7.569 7.569 7.650 -0.081 RESID 43 (Q): N 117.659 117.659 118.968 -1.309 RESID 43 (Q): HA 4.379 4.379 4.782 -0.403 RESID 43 (Q): C 175.528 175.528 176.184 -0.656 RESID 43 (Q): CA 54.500 54.500 54.603 -0.103 RESID 43 (Q): CB 31.835 31.835 29.483 2.352 RESID 43 (Q): H 8.537 8.537 8.345 0.192 RESID 44 (G): N 108.246 108.246 110.321 -2.075 RESID 44 (G): C 174.073 174.073 173.672 0.401 RESID 44 (G): CA 44.500 44.500 46.326 -1.826 RESID 44 (G): H 8.545 8.545 8.752 -0.207 RESID 45 (E): N 114.649 114.649 121.416 -6.767 RESID 45 (E): HA 4.610 4.610 3.881 0.729 RESID 45 (E): C 174.007 174.007 175.488 -1.481 RESID 45 (E): CA 56.851 56.851 54.870 1.981 RESID 45 (E): CB 32.797 32.797 30.396 2.401 RESID 45 (E): H 8.309 8.309 8.089 0.220 RESID 46 (M): N 115.512 115.512 122.736 -7.224 RESID 46 (M): HA 5.060 5.060 4.377 0.683 RESID 46 (M): C 174.637 174.637 174.336 0.301 RESID 46 (M): CA 54.012 54.012 55.496 -1.484 RESID 46 (M): CB 35.618 35.618 31.457 4.161 RESID 46 (M): H 6.881 6.881 6.847 0.034 RESID 47 (F): N 119.006 119.006 113.818 5.188 RESID 47 (F): HA 5.102 5.102 4.991 0.111 RESID 47 (F): C 175.742 175.742 174.513 1.229 RESID 47 (F): CA 57.167 57.167 55.189 1.978 RESID 47 (F): CB 46.737 46.737 40.346 6.391 RESID 47 (F): H 8.618 8.618 7.769 0.849 RESID 48 (T): N 110.826 110.826 116.598 -5.772 RESID 48 (T): HA 4.979 4.979 4.534 0.445 RESID 48 (T): C 176.666 176.666 176.163 0.503 RESID 48 (T): CA 60.870 60.870 61.472 -0.602 RESID 48 (T): CB 70.941 70.941 70.085 0.855 RESID 48 (T): H 9.140 9.140 8.748 0.392 RESID 49 (V): N 121.955 121.955 122.269 -0.314 RESID 49 (V): HA 3.386 3.386 3.654 -0.268 RESID 49 (V): C 177.726 177.726 178.029 -0.303 RESID 49 (V): CA 68.091 68.091 67.528 0.563 RESID 49 (V): CB 31.332 31.332 31.392 -0.060 RESID 49 (V): H 9.104 9.104 8.972 0.132 RESID 50 (K): N 118.624 118.624 116.848 1.776 RESID 50 (K): HA 3.952 3.952 4.134 -0.182 RESID 50 (K): C 180.060 180.060 178.604 1.456 RESID 50 (K): CA 60.196 60.196 58.938 1.258 RESID 50 (K): CB 32.557 32.557 31.845 0.712 RESID 50 (K): H 8.168 8.168 8.528 -0.360 RESID 51 (E): N 119.782 119.782 119.942 -0.160 RESID 51 (E): HA 4.038 4.038 4.140 -0.102 RESID 51 (E): C 178.583 178.583 178.805 -0.222 RESID 51 (E): CA 59.622 59.622 58.382 1.240 RESID 51 (E): CB 31.206 31.206 29.652 1.554 RESID 51 (E): H 7.884 7.884 7.839 0.045 RESID 52 (V): N 119.239 119.239 118.345 0.894 RESID 52 (V): HA 3.253 3.253 4.208 -0.955 RESID 52 (V): C 177.546 177.546 178.228 -0.682 RESID 52 (V): CA 67.725 67.725 66.409 1.315 RESID 52 (V): CB 31.073 31.073 31.326 -0.253 RESID 52 (V): H 8.268 8.268 8.361 -0.093 RESID 53 (M): N 114.767 114.767 117.435 -2.668 RESID 53 (M): HA 4.191 4.191 4.075 0.116 RESID 53 (M): C 178.640 178.640 177.049 1.591 RESID 53 (M): CA 57.503 57.503 59.093 -1.590 RESID 53 (M): CB 32.543 32.543 32.150 0.393 RESID 53 (M): H 8.221 8.221 8.212 0.009 RESID 54 (H): N 118.978 118.978 121.364 -2.386 RESID 54 (H): HA 4.140 4.140 4.166 -0.026 RESID 54 (H): C 178.531 178.531 176.975 1.556 RESID 54 (H): CA 59.967 59.967 60.041 -0.074 RESID 54 (H): CB 30.180 30.180 29.087 1.093 RESID 54 (H): H 8.086 8.086 7.377 0.709 RESID 55 (Y): N 116.937 116.937 118.472 -1.535 RESID 55 (Y): HA 3.865 3.865 3.869 -0.004 RESID 55 (Y): C 177.684 177.684 178.575 -0.891 RESID 55 (Y): CA 63.483 63.483 61.466 2.017 RESID 55 (Y): CB 38.826 38.826 37.563 1.263 RESID 55 (Y): H 8.466 8.466 7.466 1.000 RESID 56 (L): N 121.122 121.122 120.113 1.009 RESID 56 (L): C 178.438 178.438 179.001 -0.563 RESID 56 (L): CA 58.625 58.625 57.337 1.288 RESID 56 (L): CB 41.698 41.698 41.800 -0.102 RESID 56 (L): H 8.445 8.445 8.547 -0.102 RESID 57 (G): N 105.294 105.294 106.859 -1.565 RESID 57 (G): C 175.796 175.796 175.677 0.119 RESID 57 (G): CA 46.882 46.882 47.401 -0.519 RESID 57 (G): H 7.630 7.630 8.456 -0.826 RESID 58 (Q): N 119.080 119.080 121.630 -2.550 RESID 58 (Q): HA 3.831 3.831 4.041 -0.210 RESID 58 (Q): C 177.478 177.478 177.816 -0.338 RESID 58 (Q): CA 58.471 58.471 58.382 0.089 RESID 58 (Q): CB 28.358 28.358 28.312 0.046 RESID 58 (Q): H 7.682 7.682 8.028 -0.346 RESID 59 (Y): N 121.140 121.140 122.886 -1.746 RESID 59 (Y): HA 3.809 3.809 4.114 -0.305 RESID 59 (Y): C 176.215 176.215 177.609 -1.394 RESID 59 (Y): CA 62.349 62.349 62.428 -0.079 RESID 59 (Y): CB 38.397 38.397 38.648 -0.251 RESID 59 (Y): H 8.515 8.515 8.250 0.265 RESID 60 (I): N 116.941 116.941 119.745 -2.804 RESID 60 (I): HA 3.282 3.282 3.609 -0.327 RESID 60 (I): C 177.952 177.952 178.302 -0.350 RESID 60 (I): CA 65.516 65.516 66.025 -0.508 RESID 60 (I): CB 38.334 38.334 37.865 0.469 RESID 60 (I): H 7.589 7.589 8.629 -1.040 RESID 61 (M): N 115.944 115.944 118.161 -2.217 RESID 61 (M): HA 4.511 4.511 4.423 0.088 RESID 61 (M): C 180.579 180.579 178.018 2.561 RESID 61 (M): CA 57.598 57.598 58.370 -0.772 RESID 61 (M): CB 31.334 31.334 32.486 -1.152 RESID 61 (M): H 7.736 7.736 8.046 -0.310 RESID 62 (V): N 121.027 121.027 118.858 2.169 RESID 62 (V): HA 3.835 3.835 3.659 0.176 RESID 62 (V): C 178.786 178.786 177.828 0.958 RESID 62 (V): CA 65.635 65.635 64.967 0.668 RESID 62 (V): CB 31.692 31.692 31.828 -0.136 RESID 62 (V): H 9.046 9.046 8.321 0.725 RESID 63 (K): N 116.925 116.925 117.535 -0.610 RESID 63 (K): HA 4.055 4.055 3.975 0.080 RESID 63 (K): C 174.784 174.784 176.020 -1.236 RESID 63 (K): CA 55.877 55.877 55.887 -0.010 RESID 63 (K): CB 31.179 31.179 31.701 -0.522 RESID 63 (K): H 7.835 7.835 8.047 -0.212 RESID 64 (Q): N 115.390 115.390 112.790 2.600 RESID 64 (Q): HA 3.652 3.652 3.718 -0.066 RESID 64 (Q): C 175.550 175.550 175.061 0.489 RESID 64 (Q): CA 56.698 56.698 56.466 0.232 RESID 64 (Q): CB 26.101 26.101 25.212 0.888 RESID 64 (Q): H 7.664 7.664 7.870 -0.206 RESID 65 (L): N 115.745 115.745 121.844 -6.099 RESID 65 (L): HA 4.443 4.443 4.279 0.164 RESID 65 (L): C 175.979 175.979 175.268 0.711 RESID 65 (L): CA 54.475 54.475 54.176 0.299 RESID 65 (L): CB 41.665 41.665 40.422 1.242 RESID 65 (L): H 8.060 8.060 7.677 0.383 RESID 66 (Y): N 113.559 113.559 116.032 -2.473 RESID 66 (Y): HA 5.270 5.270 5.270 0.000 RESID 66 (Y): C 174.107 174.107 174.296 -0.189 RESID 66 (Y): CA 54.569 54.569 54.533 0.036 RESID 66 (Y): CB 39.535 39.535 40.483 -0.949 RESID 66 (Y): H 6.881 6.881 7.466 -0.585 RESID 67 (D): N 122.377 122.377 121.145 1.232 RESID 67 (D): HA 4.428 4.428 4.810 -0.382 RESID 67 (D): C 176.779 176.779 177.606 -0.827 RESID 67 (D): CA 53.867 53.867 54.452 -0.585 RESID 67 (D): CB 43.117 43.117 43.024 0.093 RESID 67 (D): H 8.311 8.311 8.300 0.011 RESID 68 (Q): N 123.286 123.286 124.521 -1.235 RESID 68 (Q): HA 3.891 3.891 4.197 -0.306 RESID 68 (Q): C 177.122 177.122 177.381 -0.259 RESID 68 (Q): CA 58.767 58.767 58.632 0.135 RESID 68 (Q): CB 28.883 28.883 28.708 0.175 RESID 68 (Q): H 8.564 8.564 8.901 -0.337 RESID 69 (Q): N 115.517 115.517 115.229 0.288 RESID 69 (Q): HA 4.338 4.338 4.367 -0.029 RESID 69 (Q): C 176.272 176.272 176.177 0.095 RESID 69 (Q): CA 56.914 56.914 56.011 0.903 RESID 69 (Q): CB 29.828 29.828 29.893 -0.065 RESID 69 (Q): H 8.365 8.365 8.611 -0.246 RESID 70 (E): N 122.421 122.421 118.653 3.768 RESID 70 (E): HA 4.472 4.472 4.678 -0.206 RESID 70 (E): C 175.832 175.832 176.256 -0.424 RESID 70 (E): CA 54.974 54.974 55.551 -0.577 RESID 70 (E): CB 29.537 29.537 30.106 -0.569 RESID 70 (E): H 8.227 8.227 7.534 0.693 RESID 71 (Q): N 119.320 119.320 122.821 -3.501 RESID 71 (Q): HA 4.436 4.436 3.828 0.608 RESID 71 (Q): C 174.308 174.308 176.501 -2.193 RESID 71 (Q): CA 59.391 59.391 58.192 1.199 RESID 71 (Q): CB 28.075 28.075 28.101 -0.026 RESID 71 (Q): H 8.209 8.209 8.804 -0.595 RESID 72 (H): N 109.930 109.930 114.525 -4.595 RESID 72 (H): HA 4.193 4.193 4.312 -0.119 RESID 72 (H): C 173.866 173.866 174.678 -0.812 RESID 72 (H): CA 56.032 56.032 57.127 -1.095 RESID 72 (H): CB 31.037 31.037 30.094 0.943 RESID 72 (H): H 7.392 7.392 8.121 -0.729 RESID 73 (M): N 119.471 119.471 120.095 -0.624 RESID 73 (M): HA 4.592 4.592 4.242 0.350 RESID 73 (M): C 174.242 174.242 173.966 0.276 RESID 73 (M): CA 52.955 52.955 53.547 -0.592 RESID 73 (M): CB 31.351 31.351 33.869 -2.518 RESID 73 (M): H 7.693 7.693 7.612 0.081 RESID 74 (V): N 122.811 122.811 127.422 -4.611 RESID 74 (V): HA 3.925 3.925 4.355 -0.430 RESID 74 (V): C 174.851 174.851 174.523 0.328 RESID 74 (V): CA 61.355 61.355 61.147 0.208 RESID 74 (V): CB 32.479 32.479 32.107 0.372 RESID 74 (V): H 8.444 8.444 8.640 -0.196 RESID 75 (Y): N 125.895 125.895 125.276 0.619 RESID 75 (Y): HA 4.766 4.766 5.148 -0.382 RESID 75 (Y): C 174.923 174.923 176.410 -1.487 RESID 75 (Y): CA 57.567 57.567 56.788 0.779 RESID 75 (Y): CB 38.494 38.494 39.713 -1.219 RESID 75 (Y): H 8.253 8.253 8.700 -0.447 RESID 76 (C): N 116.829 116.829 123.601 -6.772 RESID 76 (C): HA 4.748 4.748 4.559 0.189 RESID 76 (C): C 174.231 174.231 175.131 -0.900 RESID 76 (C): CA 55.950 55.950 59.300 -3.350 RESID 76 (C): CB 29.488 29.488 28.211 1.277 RESID 76 (C): H 8.269 8.269 8.929 -0.660 RESID 77 (G): N 111.816 111.816 108.488 3.328 RESID 77 (G): C 174.662 174.662 175.356 -0.694 RESID 77 (G): CA 47.002 47.002 46.182 0.820 RESID 77 (G): H 8.506 8.506 8.118 0.388 RESID 78 (G): N 113.070 113.070 115.117 -2.047 RESID 78 (G): C 172.811 172.811 174.003 -1.192 RESID 78 (G): CA 45.562 45.562 44.932 0.630 RESID 78 (G): H 8.893 8.893 9.319 -0.426 RESID 79 (D): N 119.638 119.638 120.380 -0.742 RESID 79 (D): HA 4.889 4.889 4.855 0.034 RESID 79 (D): C 176.302 176.302 176.758 -0.456 RESID 79 (D): CA 52.930 52.930 53.387 -0.457 RESID 79 (D): CB 47.082 47.082 43.266 3.816 RESID 79 (D): H 7.797 7.797 8.039 -0.242 RESID 80 (L): N 128.693 128.693 126.338 2.355 RESID 80 (L): HA 4.074 4.074 4.186 -0.112 RESID 80 (L): C 179.059 179.059 178.174 0.885 RESID 80 (L): CA 58.408 58.408 57.510 0.898 RESID 80 (L): CB 42.289 42.289 42.326 -0.037 RESID 80 (L): H 8.587 8.587 8.847 -0.260 RESID 81 (L): N 118.808 118.808 120.392 -1.584 RESID 81 (L): HA 3.871 3.871 4.001 -0.130 RESID 81 (L): C 178.542 178.542 178.055 0.487 RESID 81 (L): CA 58.456 58.456 58.001 0.455 RESID 81 (L): CB 42.517 42.517 41.644 0.873 RESID 81 (L): H 9.987 9.987 9.216 0.771 RESID 82 (G): N 105.718 105.718 106.464 -0.746 RESID 82 (G): C 176.907 176.907 175.912 0.995 RESID 82 (G): CA 47.887 47.887 47.286 0.601 RESID 82 (G): H 7.572 7.572 7.875 -0.303 RESID 83 (E): N 121.784 121.784 122.297 -0.513 RESID 83 (E): HA 3.988 3.988 4.124 -0.136 RESID 83 (E): C 179.215 179.215 178.931 0.284 RESID 83 (E): CA 58.838 58.838 58.516 0.322 RESID 83 (E): CB 29.385 29.385 29.433 -0.048 RESID 83 (E): H 7.531 7.531 8.033 -0.502 RESID 84 (L): N 118.571 118.571 120.605 -2.034 RESID 84 (L): HA 4.035 4.035 4.099 -0.064 RESID 84 (L): C 178.842 178.842 177.938 0.904 RESID 84 (L): CA 57.207 57.207 57.492 -0.285 RESID 84 (L): CB 42.255 42.255 42.000 0.255 RESID 84 (L): H 7.726 7.726 7.816 -0.090 RESID 85 (L): N 115.231 115.231 114.503 0.728 RESID 85 (L): HA 3.819 3.819 4.062 -0.243 RESID 85 (L): C 177.773 177.773 177.639 0.134 RESID 85 (L): CA 55.997 55.997 55.596 0.401 RESID 85 (L): CB 43.697 43.697 42.508 1.189 RESID 85 (L): H 8.098 8.098 8.058 0.040 RESID 86 (G): N 107.700 107.700 105.337 2.363 RESID 86 (G): C 174.143 174.143 174.017 0.126 RESID 86 (G): CA 46.221 46.221 45.322 0.899 RESID 86 (G): H 7.993 7.993 8.180 -0.187 RESID 87 (R): N 113.457 113.457 117.626 -4.169 RESID 87 (R): HA 4.655 4.655 4.684 -0.029 RESID 87 (R): C 174.720 174.720 174.981 -0.261 RESID 87 (R): CA 54.040 54.040 53.793 0.247 RESID 87 (R): CB 34.139 34.139 32.017 2.122 RESID 87 (R): H 7.420 7.420 7.551 -0.131 RESID 88 (Q): N 116.390 116.390 120.266 -3.876 RESID 88 (Q): HA 4.074 4.074 4.453 -0.379 RESID 88 (Q): C 175.946 175.946 174.598 1.348 RESID 88 (Q): CA 56.932 56.932 56.759 0.173 RESID 88 (Q): CB 29.695 29.695 29.329 0.366 RESID 88 (Q): H 8.680 8.680 8.853 -0.173 RESID 89 (S): N 110.868 110.868 111.301 -0.433 RESID 89 (S): HA 5.434 5.434 5.198 0.236 RESID 89 (S): C 173.062 173.062 173.416 -0.354 RESID 89 (S): CA 56.819 56.819 56.548 0.271 RESID 89 (S): CB 66.322 66.322 66.016 0.306 RESID 89 (S): H 7.643 7.643 7.645 -0.002 RESID 90 (F): N 115.543 115.543 117.310 -1.767 RESID 90 (F): HA 4.696 4.696 4.957 -0.261 RESID 90 (F): C 170.352 170.352 172.798 -2.446 RESID 90 (F): CA 57.382 57.382 57.109 0.272 RESID 90 (F): CB 40.007 40.007 41.259 -1.252 RESID 90 (F): H 8.563 8.563 7.784 0.779 RESID 91 (S): N 113.760 113.760 113.275 0.485 RESID 91 (S): HA 5.360 5.360 5.050 0.310 RESID 91 (S): CA 54.621 54.621 56.012 -1.391 RESID 91 (S): CB 65.235 65.235 67.047 -1.812 RESID 91 (S): H 8.971 8.971 8.057 0.914 RESID 92 (V): HA 3.897 3.897 4.113 -0.216 RESID 92 (V): CA 64.112 64.112 64.445 -0.333 RESID 92 (V): CB 31.017 31.017 31.715 -0.698 RESID 93 (K): N 116.633 116.633 119.433 -2.800 RESID 93 (K): HA 3.965 3.965 4.359 -0.394 RESID 93 (K): C 177.088 177.088 176.487 0.601 RESID 93 (K): CA 57.231 57.231 57.341 -0.110 RESID 93 (K): CB 32.007 32.007 33.458 -1.451 RESID 93 (K): H 8.072 8.072 7.760 0.312 RESID 94 (D): N 115.257 115.257 119.231 -3.974 RESID 94 (D): HA 4.975 4.975 5.153 -0.178 RESID 94 (D): CA 51.255 51.255 51.014 0.241 RESID 94 (D): CB 41.242 41.242 41.442 -0.200 RESID 94 (D): H 7.449 7.449 7.977 -0.528 RESID 95 (P): HA 4.427 4.427 4.749 -0.322 RESID 95 (P): CA 63.352 63.352 63.645 -0.293 RESID 95 (P): CB 32.055 32.055 32.497 -0.442 RESID 96 (S): N 118.817 118.817 116.945 1.872 RESID 96 (S): HA 4.222 4.222 4.263 -0.041 RESID 96 (S): CA 64.292 64.292 63.765 0.527 RESID 96 (S): CB 61.726 61.726 61.039 0.687 RESID 96 (S): H 8.060 8.060 8.657 -0.597 RESID 97 (P): HA 4.351 4.351 4.160 0.191 RESID 97 (P): CA 65.764 65.764 65.536 0.228 RESID 97 (P): CB 31.316 31.316 31.309 0.007 RESID 98 (L): N 117.964 117.964 119.372 -1.408 RESID 98 (L): HA 3.628 3.628 3.829 -0.201 RESID 98 (L): CA 57.147 57.147 57.973 -0.826 RESID 98 (L): CB 41.472 41.472 41.458 0.014 RESID 98 (L): H 7.127 7.127 7.341 -0.214 RESID 99 (Y): N 118.182 118.182 116.397 1.785 RESID 99 (Y): HA 4.160 4.160 4.137 0.023 RESID 99 (Y): C 178.914 178.914 178.166 0.748 RESID 99 (Y): CA 60.912 60.912 61.491 -0.579 RESID 99 (Y): CB 36.928 36.928 37.639 -0.711 RESID 99 (Y): H 7.594 7.594 7.404 0.190 RESID 100 (D): N 119.704 119.704 120.367 -0.663 RESID 100 (D): HA 4.322 4.322 4.399 -0.077 RESID 100 (D): C 177.737 177.737 178.367 -0.630 RESID 100 (D): CA 57.639 57.639 57.040 0.599 RESID 100 (D): CB 40.893 40.893 40.866 0.027 RESID 100 (D): H 8.262 8.262 8.599 -0.337 RESID 101 (M): N 118.844 118.844 118.932 -0.088 RESID 101 (M): HA 3.974 3.974 4.159 -0.185 RESID 101 (M): C 180.080 180.080 176.990 3.090 RESID 101 (M): CA 59.109 59.109 58.576 0.533 RESID 101 (M): CB 31.566 31.566 32.739 -1.173 RESID 101 (M): H 7.276 7.276 7.475 -0.199 RESID 102 (L): N 121.869 121.869 117.963 3.906 RESID 102 (L): HA 3.702 3.702 4.315 -0.613 RESID 102 (L): C 178.566 178.566 178.709 -0.143 RESID 102 (L): CA 58.646 58.646 56.409 2.237 RESID 102 (L): CB 41.243 41.243 42.067 -0.824 RESID 102 (L): H 8.497 8.497 7.811 0.686 RESID 103 (R): N 117.292 117.292 119.047 -1.755 RESID 103 (R): HA 3.960 3.960 4.391 -0.431 RESID 103 (R): C 178.818 178.818 177.588 1.230 RESID 103 (R): CA 59.269 59.269 57.985 1.284 RESID 103 (R): CB 30.031 30.031 29.327 0.704 RESID 103 (R): H 7.902 7.902 8.502 -0.600 RESID 104 (K): N 114.385 114.385 118.316 -3.931 RESID 104 (K): HA 4.230 4.230 4.110 0.120 RESID 104 (K): C 177.556 177.556 177.611 -0.055 RESID 104 (K): CA 57.648 57.648 58.240 -0.592 RESID 104 (K): CB 34.160 34.160 32.518 1.642 RESID 104 (K): H 7.176 7.176 8.057 -0.881 RESID 105 (N): N 114.310 114.310 116.215 -1.905 RESID 105 (N): HA 4.748 4.748 4.734 0.014 RESID 105 (N): C 172.822 172.822 175.150 -2.328 RESID 105 (N): CA 54.721 54.721 54.572 0.149 RESID 105 (N): CB 42.360 42.360 40.189 2.171 RESID 105 (N): H 7.669 7.669 7.775 -0.106 RESID 106 (L): N 118.690 118.690 117.712 0.978 RESID 106 (L): HA 4.740 4.740 4.840 -0.100 RESID 106 (L): C 175.658 175.658 176.013 -0.355 RESID 106 (L): CA 54.270 54.270 53.892 0.378 RESID 106 (L): CB 43.390 43.390 44.546 -1.156 RESID 106 (L): H 7.464 7.464 7.865 -0.401 RESID 107 (V): N 122.918 122.918 122.227 0.691 RESID 107 (V): HA 4.195 4.195 4.081 0.114 RESID 107 (V): C 176.054 176.054 176.492 -0.438 RESID 107 (V): CA 62.107 62.107 64.299 -2.192 RESID 107 (V): CB 33.327 33.327 31.958 1.369 RESID 107 (V): H 8.201 8.201 8.458 -0.257 RESID 108 (T): N 121.137 121.137 120.921 0.216 RESID 108 (T): HA 4.333 4.333 4.543 -0.210 RESID 108 (T): C 174.216 174.216 173.535 0.681 RESID 108 (T): CA 62.534 62.534 61.066 1.468 RESID 108 (T): CB 69.689 69.689 69.789 -0.100 RESID 108 (T): H 8.532 8.532 7.999 0.533 RESID 109 (L): N 125.668 125.668 123.147 2.521 RESID 109 (L): HA 4.356 4.356 4.439 -0.083 RESID 109 (L): C 176.523 176.523 175.719 0.804 RESID 109 (L): CA 54.909 54.909 54.738 0.171 RESID 109 (L): CB 42.289 42.289 42.192 0.097 RESID 109 (L): H 8.322 8.322 8.318 0.004 RESID 110 (A): N 125.196 125.196 124.323 0.873 RESID 110 (A): HA 4.365 4.365 4.438 -0.073 RESID 110 (A): C 176.847 176.847 175.738 1.109 RESID 110 (A): CA 52.445 52.445 51.381 1.064 RESID 110 (A): CB 19.617 19.617 20.601 -0.984 RESID 110 (A): H 8.265 8.265 8.161 0.104 N HA C CA CB H RESID 25 (N): -1.737 -0.030 0.159 0.110 1.864 -0.157 RESID 26 (Q): 4.255 -0.054 1.442 0.880 1.608 0.275 RESID 27 (V): -3.742 0.341 -1.032 -1.240 1.802 1.463 RESID 28 (R): 0.679 0.917 ----- -1.832 0.230 0.437 RESID 29 (P): ----- 0.318 ----- -0.339 -1.163 ----- RESID 30 (K): 1.718 -0.084 -1.083 2.327 0.113 0.029 RESID 31 (L): -1.756 -0.027 ----- 0.446 0.030 -0.251 RESID 32 (P): ----- -0.143 ----- 0.652 0.025 ----- RESID 33 (L): -5.068 -0.180 -0.841 -1.399 -0.138 -0.921 RESID 34 (L): 1.089 -0.426 -0.783 -0.477 -0.070 -0.085 RESID 35 (K): -2.683 -0.333 1.335 0.768 0.369 0.015 RESID 36 (I): -0.962 -0.498 -1.614 -0.642 -0.441 -0.621 RESID 37 (L): -1.319 -0.413 1.047 0.462 -2.704 0.240 RESID 38 (H): -1.688 0.379 2.240 -2.296 0.315 0.150 RESID 39 (A): 1.979 0.054 1.002 0.406 -0.597 -0.342 RESID 40 (A): -0.737 -0.038 -0.835 1.129 1.674 0.208 RESID 41 (G): -2.595 ----- 0.160 -0.686 ----- -0.262 RESID 42 (A): 1.628 -0.081 -0.481 0.989 -0.488 -0.081 RESID 43 (Q): -1.309 -0.403 -0.656 -0.103 2.352 0.192 RESID 44 (G): -2.075 ----- 0.401 -1.826 ----- -0.207 RESID 45 (E): -6.767 0.729 -1.481 1.981 2.401 0.220 RESID 46 (M): -7.224 0.683 0.301 -1.484 4.161 0.034 RESID 47 (F): 5.188 0.111 1.229 1.978 6.391 0.849 RESID 48 (T): -5.772 0.445 0.503 -0.602 0.855 0.392 RESID 49 (V): -0.314 -0.268 -0.303 0.563 -0.060 0.132 RESID 50 (K): 1.776 -0.182 1.456 1.258 0.712 -0.360 RESID 51 (E): -0.160 -0.102 -0.222 1.240 1.554 0.045 RESID 52 (V): 0.894 -0.955 -0.682 1.315 -0.253 -0.093 RESID 53 (M): -2.668 0.116 1.591 -1.590 0.393 0.009 RESID 54 (H): -2.386 -0.026 1.556 -0.074 1.093 0.709 RESID 55 (Y): -1.535 -0.004 -0.891 2.017 1.263 1.000 RESID 56 (L): 1.009 ----- -0.563 1.288 -0.102 -0.102 RESID 57 (G): -1.565 ----- 0.119 -0.519 ----- -0.826 RESID 58 (Q): -2.550 -0.210 -0.338 0.089 0.046 -0.346 RESID 59 (Y): -1.746 -0.305 -1.394 -0.079 -0.251 0.265 RESID 60 (I): -2.804 -0.327 -0.350 -0.508 0.469 -1.040 RESID 61 (M): -2.217 0.088 2.561 -0.772 -1.152 -0.310 RESID 62 (V): 2.169 0.176 0.958 0.668 -0.136 0.725 RESID 63 (K): -0.610 0.080 -1.236 -0.010 -0.522 -0.212 RESID 64 (Q): 2.600 -0.066 0.489 0.232 0.888 -0.206 RESID 65 (L): -6.099 0.164 0.711 0.299 1.242 0.383 RESID 66 (Y): -2.473 0.000 -0.189 0.036 -0.949 -0.585 RESID 67 (D): 1.232 -0.382 -0.827 -0.585 0.093 0.011 RESID 68 (Q): -1.235 -0.306 -0.259 0.135 0.175 -0.337 RESID 69 (Q): 0.288 -0.029 0.095 0.903 -0.065 -0.246 RESID 70 (E): 3.768 -0.206 -0.424 -0.577 -0.569 0.693 RESID 71 (Q): -3.501 0.608 -2.193 1.199 -0.026 -0.595 RESID 72 (H): -4.595 -0.119 -0.812 -1.095 0.943 -0.729 RESID 73 (M): -0.624 0.350 0.276 -0.592 -2.518 0.081 RESID 74 (V): -4.611 -0.430 0.328 0.208 0.372 -0.196 RESID 75 (Y): 0.619 -0.382 -1.487 0.779 -1.219 -0.447 RESID 76 (C): -6.772 0.189 -0.900 -3.350 1.277 -0.660 RESID 77 (G): 3.328 ----- -0.694 0.820 ----- 0.388 RESID 78 (G): -2.047 ----- -1.192 0.630 ----- -0.426 RESID 79 (D): -0.742 0.034 -0.456 -0.457 3.816 -0.242 RESID 80 (L): 2.355 -0.112 0.885 0.898 -0.037 -0.260 RESID 81 (L): -1.584 -0.130 0.487 0.455 0.873 0.771 RESID 82 (G): -0.746 ----- 0.995 0.601 ----- -0.303 RESID 83 (E): -0.513 -0.136 0.284 0.322 -0.048 -0.502 RESID 84 (L): -2.034 -0.064 0.904 -0.285 0.255 -0.090 RESID 85 (L): 0.728 -0.243 0.134 0.401 1.189 0.040 RESID 86 (G): 2.363 ----- 0.126 0.899 ----- -0.187 RESID 87 (R): -4.169 -0.029 -0.261 0.247 2.122 -0.131 RESID 88 (Q): -3.876 -0.379 1.348 0.173 0.366 -0.173 RESID 89 (S): -0.433 0.236 -0.354 0.271 0.306 -0.002 RESID 90 (F): -1.767 -0.261 -2.446 0.272 -1.252 0.779 RESID 91 (S): 0.485 0.310 ----- -1.391 -1.812 0.914 RESID 92 (V): ----- -0.216 ----- -0.333 -0.698 ----- RESID 93 (K): -2.800 -0.394 0.601 -0.110 -1.451 0.312 RESID 94 (D): -3.974 -0.178 ----- 0.241 -0.200 -0.528 RESID 95 (P): ----- -0.322 ----- -0.293 -0.442 ----- RESID 96 (S): 1.872 -0.041 ----- 0.527 0.687 -0.597 RESID 97 (P): ----- 0.191 ----- 0.228 0.007 ----- RESID 98 (L): -1.408 -0.201 ----- -0.826 0.014 -0.214 RESID 99 (Y): 1.785 0.023 0.748 -0.579 -0.711 0.190 RESID 100 (D): -0.663 -0.077 -0.630 0.599 0.027 -0.337 RESID 101 (M): -0.088 -0.185 3.090 0.533 -1.173 -0.199 RESID 102 (L): 3.906 -0.613 -0.143 2.237 -0.824 0.686 RESID 103 (R): -1.755 -0.431 1.230 1.284 0.704 -0.600 RESID 104 (K): -3.931 0.120 -0.055 -0.592 1.642 -0.881 RESID 105 (N): -1.905 0.014 -2.328 0.149 2.171 -0.106 RESID 106 (L): 0.978 -0.100 -0.355 0.378 -1.156 -0.401 RESID 107 (V): 0.691 0.114 -0.438 -2.192 1.369 -0.257 RESID 108 (T): 0.216 -0.210 0.681 1.468 -0.100 0.533 RESID 109 (L): 2.521 -0.083 0.804 0.171 0.097 0.004 RESID 110 (A): 0.873 -0.073 1.109 1.064 -0.984 0.104 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 82 Average Difference: 0.898 +/- 2.640 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 93 Average Difference: 0.001 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 76 Average Difference: -0.024 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 87 Average Difference: -0.112 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 80 Average Difference: -0.328 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 82 Average Difference: 0.042 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.530 2.239 RESID 24 (I): HA 4.149 4.149 4.462 -0.313 RESID 24 (I): C 175.650 175.650 175.895 -0.245 RESID 24 (I): CA 61.085 61.085 59.393 1.692 RESID 24 (I): CB 38.887 38.887 40.243 -1.356 RESID 24 (I): H 8.127 8.127 8.029 0.098 RESID 25 (N): N 121.926 121.926 121.043 0.883 RESID 25 (N): HA 4.717 4.717 4.705 0.012 RESID 25 (N): C 174.775 174.775 174.609 0.166 RESID 25 (N): CA 53.316 53.316 53.277 0.039 RESID 25 (N): CB 39.252 39.252 37.951 1.301 RESID 25 (N): H 8.441 8.441 8.593 -0.152 RESID 26 (Q): N 118.882 118.882 117.104 1.778 RESID 26 (Q): HA 4.569 4.569 4.571 -0.002 RESID 26 (Q): C 175.291 175.291 175.235 0.056 RESID 26 (Q): CA 55.531 55.531 53.657 1.874 RESID 26 (Q): CB 31.943 31.943 30.918 1.025 RESID 26 (Q): H 8.206 8.206 7.625 0.581 RESID 27 (V): N 114.037 114.037 119.191 -5.154 RESID 27 (V): HA 4.849 4.849 4.080 0.769 RESID 27 (V): C 173.900 173.900 175.040 -1.140 RESID 27 (V): CA 58.943 58.943 61.280 -2.337 RESID 27 (V): CB 35.761 35.761 32.887 2.874 RESID 27 (V): H 9.411 9.411 8.088 1.323 RESID 28 (R): N 121.820 121.820 121.385 0.435 RESID 28 (R): HA 5.453 5.453 4.557 0.896 RESID 28 (R): CA 52.421 52.421 54.157 -1.736 RESID 28 (R): CB 33.438 33.438 32.105 1.333 RESID 28 (R): H 8.904 8.904 8.420 0.484 RESID 29 (P): HA 4.996 4.996 4.617 0.379 RESID 29 (P): CA 61.767 61.767 62.120 -0.353 RESID 29 (P): CB 32.078 32.078 34.096 -2.018 RESID 30 (K): N 121.343 121.343 119.335 2.008 RESID 30 (K): HA 4.202 4.202 4.470 -0.268 RESID 30 (K): C 177.557 177.557 178.249 -0.692 RESID 30 (K): CA 57.645 57.645 55.000 2.645 RESID 30 (K): CB 33.858 33.858 33.854 0.004 RESID 30 (K): H 8.479 8.479 8.302 0.177 RESID 31 (L): N 121.732 121.732 123.359 -1.627 RESID 31 (L): HA 4.066 4.066 4.054 0.012 RESID 31 (L): CA 59.993 59.993 59.306 0.687 RESID 31 (L): CB 39.677 39.677 39.920 -0.244 RESID 31 (L): H 8.621 8.621 8.909 -0.288 RESID 32 (P): HA 4.135 4.135 4.301 -0.166 RESID 32 (P): CA 66.355 66.355 65.580 0.775 RESID 32 (P): CB 31.303 31.303 31.302 0.001 RESID 33 (L): N 113.389 113.389 118.627 -5.238 RESID 33 (L): HA 3.982 3.982 4.113 -0.131 RESID 33 (L): C 177.726 177.726 178.652 -0.926 RESID 33 (L): CA 55.985 55.985 57.571 -1.586 RESID 33 (L): CB 41.687 41.687 41.727 -0.040 RESID 33 (L): H 6.601 6.601 7.554 -0.953 RESID 34 (L): N 121.911 121.911 120.582 1.329 RESID 34 (L): HA 3.399 3.399 3.796 -0.397 RESID 34 (L): C 177.467 177.467 178.303 -0.836 RESID 34 (L): CA 58.071 58.071 58.379 -0.308 RESID 34 (L): CB 41.726 41.726 41.612 0.114 RESID 34 (L): H 8.414 8.414 8.514 -0.100 RESID 35 (K): N 115.046 115.046 118.954 -3.908 RESID 35 (K): HA 3.807 3.807 3.968 -0.161 RESID 35 (K): C 180.207 180.207 178.730 1.477 RESID 35 (K): CA 59.830 59.830 59.773 0.057 RESID 35 (K): CB 32.193 32.193 31.914 0.279 RESID 35 (K): H 7.981 7.981 7.812 0.169 RESID 36 (I): N 120.133 120.133 118.666 1.467 RESID 36 (I): HA 3.315 3.315 3.777 -0.462 RESID 36 (I): C 176.418 176.418 177.551 -1.133 RESID 36 (I): CA 64.315 64.315 64.806 -0.491 RESID 36 (I): CB 37.373 37.373 37.600 -0.227 RESID 36 (I): H 6.749 6.749 7.531 -0.782 RESID 37 (L): N 116.871 116.871 118.472 -1.601 RESID 37 (L): HA 3.535 3.535 3.942 -0.407 RESID 37 (L): C 180.263 180.263 179.173 1.090 RESID 37 (L): CA 58.102 58.102 57.752 0.350 RESID 37 (L): CB 38.981 38.981 40.776 -1.795 RESID 37 (L): H 7.643 7.643 7.470 0.173 RESID 38 (H): N 117.736 117.736 118.943 -1.207 RESID 38 (H): HA 4.662 4.662 4.278 0.384 RESID 38 (H): C 179.936 179.936 177.751 2.185 RESID 38 (H): CA 57.124 57.124 59.386 -2.262 RESID 38 (H): CB 30.617 30.617 30.484 0.133 RESID 38 (H): H 8.939 8.939 8.862 0.077 RESID 39 (A): N 124.182 124.182 122.575 1.607 RESID 39 (A): HA 4.254 4.254 4.171 0.083 RESID 39 (A): C 178.764 178.764 177.796 0.968 RESID 39 (A): CA 54.902 54.902 54.526 0.376 RESID 39 (A): CB 17.989 17.989 18.652 -0.663 RESID 39 (A): H 7.960 7.960 8.310 -0.350 RESID 40 (A): N 118.208 118.208 118.827 -0.619 RESID 40 (A): HA 4.422 4.422 4.469 -0.047 RESID 40 (A): C 176.261 176.261 177.001 -0.740 RESID 40 (A): CA 51.956 51.956 50.804 1.152 RESID 40 (A): CB 20.906 20.906 19.250 1.656 RESID 40 (A): H 7.652 7.652 7.414 0.238 RESID 41 (G): N 104.057 104.057 106.744 -2.687 RESID 41 (G): C 174.412 174.412 174.175 0.237 RESID 41 (G): CA 44.740 44.740 45.370 -0.630 RESID 41 (G): H 7.687 7.687 7.919 -0.232 RESID 42 (A): N 123.727 123.727 121.578 2.149 RESID 42 (A): HA 3.637 3.637 3.583 0.054 RESID 42 (A): C 175.956 175.956 175.346 0.610 RESID 42 (A): CA 52.536 52.536 51.451 1.085 RESID 42 (A): CB 19.127 19.127 19.735 -0.608 RESID 42 (A): H 7.569 7.569 7.355 0.214 RESID 43 (Q): N 117.659 117.659 117.267 0.392 RESID 43 (Q): HA 4.379 4.379 4.730 -0.351 RESID 43 (Q): C 175.528 175.528 176.074 -0.546 RESID 43 (Q): CA 54.500 54.500 54.792 -0.292 RESID 43 (Q): CB 31.835 31.835 29.348 2.487 RESID 43 (Q): H 8.537 8.537 8.163 0.374 RESID 44 (G): N 108.246 108.246 109.774 -1.528 RESID 44 (G): C 174.073 174.073 173.615 0.458 RESID 44 (G): CA 44.500 44.500 46.024 -1.524 RESID 44 (G): H 8.545 8.545 8.611 -0.066 RESID 45 (E): N 114.649 114.649 121.135 -6.486 RESID 45 (E): HA 4.610 4.610 3.707 0.903 RESID 45 (E): C 174.007 174.007 175.486 -1.479 RESID 45 (E): CA 56.851 56.851 54.829 2.022 RESID 45 (E): CB 32.797 32.797 30.285 2.512 RESID 45 (E): H 8.309 8.309 8.195 0.114 RESID 46 (M): N 115.512 115.512 122.595 -7.083 RESID 46 (M): HA 5.060 5.060 4.432 0.628 RESID 46 (M): C 174.637 174.637 174.415 0.222 RESID 46 (M): CA 54.012 54.012 55.428 -1.416 RESID 46 (M): CB 35.618 35.618 31.487 4.131 RESID 46 (M): H 6.881 6.881 7.121 -0.240 RESID 47 (F): N 119.006 119.006 115.046 3.960 RESID 47 (F): HA 5.102 5.102 4.893 0.209 RESID 47 (F): C 175.742 175.742 174.076 1.666 RESID 47 (F): CA 57.167 57.167 55.084 2.083 RESID 47 (F): CB 46.737 46.737 39.293 7.444 RESID 47 (F): H 8.618 8.618 8.012 0.606 RESID 48 (T): N 110.826 110.826 115.243 -4.417 RESID 48 (T): HA 4.979 4.979 4.657 0.322 RESID 48 (T): C 176.666 176.666 176.520 0.146 RESID 48 (T): CA 60.870 60.870 62.527 -1.657 RESID 48 (T): CB 70.941 70.941 69.626 1.315 RESID 48 (T): H 9.140 9.140 8.382 0.758 RESID 49 (V): N 121.955 121.955 122.545 -0.590 RESID 49 (V): HA 3.386 3.386 3.596 -0.210 RESID 49 (V): C 177.726 177.726 177.777 -0.051 RESID 49 (V): CA 68.091 68.091 67.442 0.649 RESID 49 (V): CB 31.332 31.332 31.162 0.170 RESID 49 (V): H 9.104 9.104 9.098 0.006 RESID 50 (K): N 118.624 118.624 116.877 1.747 RESID 50 (K): HA 3.952 3.952 4.046 -0.094 RESID 50 (K): C 180.060 180.060 178.426 1.634 RESID 50 (K): CA 60.196 60.196 59.135 1.061 RESID 50 (K): CB 32.557 32.557 31.702 0.855 RESID 50 (K): H 8.168 8.168 8.676 -0.508 RESID 51 (E): N 119.782 119.782 120.024 -0.242 RESID 51 (E): HA 4.038 4.038 4.084 -0.046 RESID 51 (E): C 178.583 178.583 178.723 -0.140 RESID 51 (E): CA 59.622 59.622 58.473 1.149 RESID 51 (E): CB 31.206 31.206 29.633 1.573 RESID 51 (E): H 7.884 7.884 7.753 0.131 RESID 52 (V): N 119.239 119.239 118.090 1.149 RESID 52 (V): HA 3.253 3.253 4.155 -0.902 RESID 52 (V): C 177.546 177.546 178.170 -0.624 RESID 52 (V): CA 67.725 67.725 66.370 1.355 RESID 52 (V): CB 31.073 31.073 30.852 0.221 RESID 52 (V): H 8.268 8.268 8.413 -0.145 RESID 53 (M): N 114.767 114.767 117.318 -2.551 RESID 53 (M): HA 4.191 4.191 4.082 0.109 RESID 53 (M): C 178.640 178.640 177.452 1.188 RESID 53 (M): CA 57.503 57.503 58.472 -0.969 RESID 53 (M): CB 32.543 32.543 32.157 0.386 RESID 53 (M): H 8.221 8.221 8.293 -0.072 RESID 54 (H): N 118.978 118.978 122.028 -3.050 RESID 54 (H): HA 4.140 4.140 4.157 -0.017 RESID 54 (H): C 178.531 178.531 176.945 1.586 RESID 54 (H): CA 59.967 59.967 60.224 -0.257 RESID 54 (H): CB 30.180 30.180 29.233 0.947 RESID 54 (H): H 8.086 8.086 7.623 0.463 RESID 55 (Y): N 116.937 116.937 118.549 -1.612 RESID 55 (Y): HA 3.865 3.865 3.843 0.022 RESID 55 (Y): C 177.684 177.684 178.627 -0.943 RESID 55 (Y): CA 63.483 63.483 61.404 2.079 RESID 55 (Y): CB 38.826 38.826 37.628 1.198 RESID 55 (Y): H 8.466 8.466 7.470 0.996 RESID 56 (L): N 121.122 121.122 119.779 1.343 RESID 56 (L): C 178.438 178.438 178.627 -0.189 RESID 56 (L): CA 58.625 58.625 56.861 1.764 RESID 56 (L): CB 41.698 41.698 41.735 -0.037 RESID 56 (L): H 8.445 8.445 8.726 -0.281 RESID 57 (G): N 105.294 105.294 107.448 -2.154 RESID 57 (G): C 175.796 175.796 175.677 0.119 RESID 57 (G): CA 46.882 46.882 47.330 -0.448 RESID 57 (G): H 7.630 7.630 8.303 -0.673 RESID 58 (Q): N 119.080 119.080 121.667 -2.587 RESID 58 (Q): HA 3.831 3.831 4.013 -0.182 RESID 58 (Q): C 177.478 177.478 177.867 -0.389 RESID 58 (Q): CA 58.471 58.471 58.403 0.068 RESID 58 (Q): CB 28.358 28.358 28.211 0.147 RESID 58 (Q): H 7.682 7.682 8.143 -0.461 RESID 59 (Y): N 121.140 121.140 122.886 -1.746 RESID 59 (Y): HA 3.809 3.809 4.096 -0.287 RESID 59 (Y): C 176.215 176.215 177.563 -1.348 RESID 59 (Y): CA 62.349 62.349 62.124 0.225 RESID 59 (Y): CB 38.397 38.397 38.648 -0.251 RESID 59 (Y): H 8.515 8.515 8.141 0.374 RESID 60 (I): N 116.941 116.941 119.492 -2.551 RESID 60 (I): HA 3.282 3.282 3.616 -0.334 RESID 60 (I): C 177.952 177.952 178.187 -0.235 RESID 60 (I): CA 65.516 65.516 65.927 -0.411 RESID 60 (I): CB 38.334 38.334 37.953 0.381 RESID 60 (I): H 7.589 7.589 8.739 -1.150 RESID 61 (M): N 115.944 115.944 118.824 -2.880 RESID 61 (M): HA 4.511 4.511 4.479 0.032 RESID 61 (M): C 180.579 180.579 178.165 2.414 RESID 61 (M): CA 57.598 57.598 58.168 -0.570 RESID 61 (M): CB 31.334 31.334 32.353 -1.019 RESID 61 (M): H 7.736 7.736 8.109 -0.373 RESID 62 (V): N 121.027 121.027 119.921 1.106 RESID 62 (V): HA 3.835 3.835 3.727 0.108 RESID 62 (V): C 178.786 178.786 178.001 0.785 RESID 62 (V): CA 65.635 65.635 65.363 0.272 RESID 62 (V): CB 31.692 31.692 31.264 0.428 RESID 62 (V): H 9.046 9.046 8.319 0.727 RESID 63 (K): N 116.925 116.925 117.219 -0.294 RESID 63 (K): HA 4.055 4.055 4.022 0.033 RESID 63 (K): C 174.784 174.784 176.124 -1.340 RESID 63 (K): CA 55.877 55.877 55.692 0.185 RESID 63 (K): CB 31.179 31.179 31.727 -0.548 RESID 63 (K): H 7.835 7.835 8.202 -0.367 RESID 64 (Q): N 115.390 115.390 112.684 2.706 RESID 64 (Q): HA 3.652 3.652 3.609 0.043 RESID 64 (Q): C 175.550 175.550 175.063 0.487 RESID 64 (Q): CA 56.698 56.698 56.376 0.322 RESID 64 (Q): CB 26.101 26.101 25.179 0.922 RESID 64 (Q): H 7.664 7.664 7.841 -0.177 RESID 65 (L): N 115.745 115.745 121.843 -6.098 RESID 65 (L): HA 4.443 4.443 4.265 0.178 RESID 65 (L): C 175.979 175.979 175.241 0.738 RESID 65 (L): CA 54.475 54.475 54.208 0.267 RESID 65 (L): CB 41.665 41.665 40.377 1.288 RESID 65 (L): H 8.060 8.060 7.649 0.411 RESID 66 (Y): N 113.559 113.559 115.821 -2.262 RESID 66 (Y): HA 5.270 5.270 5.159 0.111 RESID 66 (Y): C 174.107 174.107 174.389 -0.282 RESID 66 (Y): CA 54.569 54.569 54.510 0.059 RESID 66 (Y): CB 39.535 39.535 40.327 -0.792 RESID 66 (Y): H 6.881 6.881 7.486 -0.605 RESID 67 (D): N 122.377 122.377 119.883 2.494 RESID 67 (D): HA 4.428 4.428 4.837 -0.409 RESID 67 (D): C 176.779 176.779 177.461 -0.682 RESID 67 (D): CA 53.867 53.867 54.041 -0.173 RESID 67 (D): CB 43.117 43.117 43.440 -0.322 RESID 67 (D): H 8.311 8.311 8.481 -0.170 RESID 68 (Q): N 123.286 123.286 122.115 1.171 RESID 68 (Q): HA 3.891 3.891 4.251 -0.360 RESID 68 (Q): C 177.122 177.122 177.556 -0.434 RESID 68 (Q): CA 58.767 58.767 58.091 0.676 RESID 68 (Q): CB 28.883 28.883 28.690 0.193 RESID 68 (Q): H 8.564 8.564 8.778 -0.214 RESID 69 (Q): N 115.517 115.517 116.533 -1.016 RESID 69 (Q): HA 4.338 4.338 4.381 -0.043 RESID 69 (Q): C 176.272 176.272 176.212 0.060 RESID 69 (Q): CA 56.914 56.914 56.284 0.630 RESID 69 (Q): CB 29.828 29.828 30.374 -0.546 RESID 69 (Q): H 8.365 8.365 8.464 -0.099 RESID 70 (E): N 122.421 122.421 118.873 3.548 RESID 70 (E): HA 4.472 4.472 4.683 -0.211 RESID 70 (E): C 175.832 175.832 176.388 -0.556 RESID 70 (E): CA 54.974 54.974 55.356 -0.382 RESID 70 (E): CB 29.537 29.537 30.098 -0.561 RESID 70 (E): H 8.227 8.227 7.967 0.260 RESID 71 (Q): N 119.320 119.320 123.004 -3.684 RESID 71 (Q): HA 4.436 4.436 3.804 0.632 RESID 71 (Q): C 174.308 174.308 176.546 -2.238 RESID 71 (Q): CA 59.391 59.391 58.292 1.099 RESID 71 (Q): CB 28.075 28.075 28.099 -0.024 RESID 71 (Q): H 8.209 8.209 8.845 -0.636 RESID 72 (H): N 109.930 109.930 115.270 -5.340 RESID 72 (H): HA 4.193 4.193 4.378 -0.185 RESID 72 (H): C 173.866 173.866 174.402 -0.536 RESID 72 (H): CA 56.032 56.032 56.895 -0.863 RESID 72 (H): CB 31.037 31.037 29.835 1.202 RESID 72 (H): H 7.392 7.392 8.088 -0.696 RESID 73 (M): N 119.471 119.471 119.810 -0.339 RESID 73 (M): HA 4.592 4.592 4.293 0.299 RESID 73 (M): C 174.242 174.242 173.983 0.259 RESID 73 (M): CA 52.955 52.955 54.005 -1.050 RESID 73 (M): CB 31.351 31.351 34.248 -2.897 RESID 73 (M): H 7.693 7.693 7.652 0.041 RESID 74 (V): N 122.811 122.811 126.521 -3.710 RESID 74 (V): HA 3.925 3.925 4.397 -0.472 RESID 74 (V): C 174.851 174.851 174.093 0.758 RESID 74 (V): CA 61.355 61.355 60.798 0.557 RESID 74 (V): CB 32.479 32.479 32.850 -0.371 RESID 74 (V): H 8.444 8.444 8.688 -0.244 RESID 75 (Y): N 125.895 125.895 126.325 -0.430 RESID 75 (Y): HA 4.766 4.766 5.110 -0.344 RESID 75 (Y): C 174.923 174.923 174.928 -0.005 RESID 75 (Y): CA 57.567 57.567 56.769 0.798 RESID 75 (Y): CB 38.494 38.494 39.232 -0.738 RESID 75 (Y): H 8.253 8.253 8.864 -0.611 RESID 76 (C): N 116.829 116.829 121.431 -4.602 RESID 76 (C): HA 4.748 4.748 4.505 0.243 RESID 76 (C): C 174.231 174.231 175.037 -0.806 RESID 76 (C): CA 55.950 55.950 58.953 -3.003 RESID 76 (C): CB 29.488 29.488 27.534 1.954 RESID 76 (C): H 8.269 8.269 8.888 -0.619 RESID 77 (G): N 111.816 111.816 108.265 3.551 RESID 77 (G): C 174.662 174.662 175.392 -0.730 RESID 77 (G): CA 47.002 47.002 46.184 0.818 RESID 77 (G): H 8.506 8.506 7.957 0.549 RESID 78 (G): N 113.070 113.070 115.020 -1.950 RESID 78 (G): C 172.811 172.811 174.018 -1.207 RESID 78 (G): CA 45.562 45.562 44.909 0.653 RESID 78 (G): H 8.893 8.893 9.312 -0.419 RESID 79 (D): N 119.638 119.638 120.115 -0.477 RESID 79 (D): HA 4.889 4.889 4.846 0.043 RESID 79 (D): C 176.302 176.302 176.596 -0.294 RESID 79 (D): CA 52.930 52.930 53.371 -0.441 RESID 79 (D): CB 47.082 47.082 43.568 3.514 RESID 79 (D): H 7.797 7.797 7.877 -0.080 RESID 80 (L): N 128.693 128.693 126.166 2.527 RESID 80 (L): HA 4.074 4.074 4.185 -0.111 RESID 80 (L): C 179.059 179.059 178.266 0.793 RESID 80 (L): CA 58.408 58.408 57.574 0.834 RESID 80 (L): CB 42.289 42.289 42.327 -0.038 RESID 80 (L): H 8.587 8.587 9.033 -0.446 RESID 81 (L): N 118.808 118.808 120.771 -1.963 RESID 81 (L): HA 3.871 3.871 4.019 -0.148 RESID 81 (L): C 178.542 178.542 178.152 0.390 RESID 81 (L): CA 58.456 58.456 58.352 0.104 RESID 81 (L): CB 42.517 42.517 41.566 0.951 RESID 81 (L): H 9.987 9.987 9.220 0.767 RESID 82 (G): N 105.718 105.718 105.863 -0.145 RESID 82 (G): C 176.907 176.907 176.047 0.860 RESID 82 (G): CA 47.887 47.887 47.296 0.591 RESID 82 (G): H 7.572 7.572 7.814 -0.242 RESID 83 (E): N 121.784 121.784 122.260 -0.476 RESID 83 (E): HA 3.988 3.988 4.139 -0.151 RESID 83 (E): C 179.215 179.215 178.882 0.333 RESID 83 (E): CA 58.838 58.838 58.706 0.132 RESID 83 (E): CB 29.385 29.385 29.402 -0.017 RESID 83 (E): H 7.531 7.531 8.068 -0.537 RESID 84 (L): N 118.571 118.571 120.358 -1.787 RESID 84 (L): HA 4.035 4.035 4.114 -0.079 RESID 84 (L): C 178.842 178.842 178.884 -0.042 RESID 84 (L): CA 57.207 57.207 57.274 -0.067 RESID 84 (L): CB 42.255 42.255 41.812 0.443 RESID 84 (L): H 7.726 7.726 8.054 -0.328 RESID 85 (L): N 115.231 115.231 116.449 -1.218 RESID 85 (L): HA 3.819 3.819 4.097 -0.278 RESID 85 (L): C 177.773 177.773 177.659 0.114 RESID 85 (L): CA 55.997 55.997 56.001 -0.003 RESID 85 (L): CB 43.697 43.697 42.389 1.308 RESID 85 (L): H 8.098 8.098 8.377 -0.279 RESID 86 (G): N 107.700 107.700 105.091 2.609 RESID 86 (G): C 174.143 174.143 173.826 0.317 RESID 86 (G): CA 46.221 46.221 45.531 0.690 RESID 86 (G): H 7.993 7.993 8.226 -0.233 RESID 87 (R): N 113.457 113.457 118.206 -4.749 RESID 87 (R): HA 4.655 4.655 4.702 -0.047 RESID 87 (R): C 174.720 174.720 174.736 -0.016 RESID 87 (R): CA 54.040 54.040 53.570 0.470 RESID 87 (R): CB 34.139 34.139 31.562 2.577 RESID 87 (R): H 7.420 7.420 7.596 -0.176 RESID 88 (Q): N 116.390 116.390 120.121 -3.731 RESID 88 (Q): HA 4.074 4.074 4.481 -0.407 RESID 88 (Q): C 175.946 175.946 174.754 1.192 RESID 88 (Q): CA 56.932 56.932 56.583 0.349 RESID 88 (Q): CB 29.695 29.695 29.218 0.477 RESID 88 (Q): H 8.680 8.680 8.840 -0.160 RESID 89 (S): N 110.868 110.868 111.713 -0.845 RESID 89 (S): HA 5.434 5.434 5.109 0.325 RESID 89 (S): C 173.062 173.062 173.277 -0.215 RESID 89 (S): CA 56.819 56.819 56.748 0.071 RESID 89 (S): CB 66.322 66.322 65.957 0.365 RESID 89 (S): H 7.643 7.643 7.588 0.055 RESID 90 (F): N 115.543 115.543 115.917 -0.374 RESID 90 (F): HA 4.696 4.696 4.912 -0.216 RESID 90 (F): C 170.352 170.352 172.521 -2.169 RESID 90 (F): CA 57.382 57.382 56.955 0.427 RESID 90 (F): CB 40.007 40.007 39.814 0.193 RESID 90 (F): H 8.563 8.563 7.797 0.766 RESID 91 (S): N 113.760 113.760 113.956 -0.196 RESID 91 (S): HA 5.360 5.360 5.051 0.309 RESID 91 (S): CA 54.621 54.621 56.213 -1.592 RESID 91 (S): CB 65.235 65.235 67.163 -1.928 RESID 91 (S): H 8.971 8.971 8.161 0.810 RESID 92 (V): HA 3.897 3.897 4.134 -0.237 RESID 92 (V): CA 64.112 64.112 64.548 -0.436 RESID 92 (V): CB 31.017 31.017 31.616 -0.599 RESID 93 (K): N 116.633 116.633 119.258 -2.625 RESID 93 (K): HA 3.965 3.965 4.377 -0.412 RESID 93 (K): C 177.088 177.088 176.762 0.326 RESID 93 (K): CA 57.231 57.231 56.965 0.266 RESID 93 (K): CB 32.007 32.007 33.362 -1.355 RESID 93 (K): H 8.072 8.072 7.745 0.327 RESID 94 (D): N 115.257 115.257 120.583 -5.326 RESID 94 (D): HA 4.975 4.975 5.012 -0.037 RESID 94 (D): CA 51.255 51.255 51.219 0.036 RESID 94 (D): CB 41.242 41.242 41.243 -0.001 RESID 94 (D): H 7.449 7.449 7.977 -0.528 RESID 95 (P): HA 4.427 4.427 4.686 -0.259 RESID 95 (P): CA 63.352 63.352 63.407 -0.055 RESID 95 (P): CB 32.055 32.055 31.698 0.357 RESID 96 (S): N 118.817 118.817 116.015 2.802 RESID 96 (S): HA 4.222 4.222 4.275 -0.053 RESID 96 (S): CA 64.292 64.292 62.734 1.558 RESID 96 (S): CB 61.726 61.726 60.869 0.857 RESID 96 (S): H 8.060 8.060 8.302 -0.242 RESID 97 (P): HA 4.351 4.351 4.263 0.088 RESID 97 (P): CA 65.764 65.764 65.539 0.225 RESID 97 (P): CB 31.316 31.316 31.230 0.086 RESID 98 (L): N 117.964 117.964 118.589 -0.625 RESID 98 (L): HA 3.628 3.628 3.959 -0.331 RESID 98 (L): CA 57.147 57.147 58.110 -0.963 RESID 98 (L): CB 41.472 41.472 41.369 0.103 RESID 98 (L): H 7.127 7.127 7.613 -0.486 RESID 99 (Y): N 118.182 118.182 117.494 0.688 RESID 99 (Y): HA 4.160 4.160 4.077 0.083 RESID 99 (Y): C 178.914 178.914 178.230 0.684 RESID 99 (Y): CA 60.912 60.912 62.175 -1.263 RESID 99 (Y): CB 36.928 36.928 37.876 -0.948 RESID 99 (Y): H 7.594 7.594 7.605 -0.011 RESID 100 (D): N 119.704 119.704 120.141 -0.437 RESID 100 (D): HA 4.322 4.322 4.386 -0.064 RESID 100 (D): C 177.737 177.737 178.297 -0.560 RESID 100 (D): CA 57.639 57.639 56.947 0.692 RESID 100 (D): CB 40.893 40.893 40.807 0.086 RESID 100 (D): H 8.262 8.262 8.587 -0.325 RESID 101 (M): N 118.844 118.844 118.554 0.290 RESID 101 (M): HA 3.974 3.974 4.192 -0.218 RESID 101 (M): C 180.080 180.080 176.888 3.192 RESID 101 (M): CA 59.109 59.109 58.459 0.650 RESID 101 (M): CB 31.566 31.566 32.739 -1.173 RESID 101 (M): H 7.276 7.276 7.393 -0.117 RESID 102 (L): N 121.869 121.869 117.567 4.302 RESID 102 (L): HA 3.702 3.702 4.256 -0.554 RESID 102 (L): C 178.566 178.566 178.741 -0.175 RESID 102 (L): CA 58.646 58.646 56.598 2.048 RESID 102 (L): CB 41.243 41.243 42.255 -1.012 RESID 102 (L): H 8.497 8.497 7.940 0.557 RESID 103 (R): N 117.292 117.292 118.974 -1.682 RESID 103 (R): HA 3.960 3.960 4.284 -0.324 RESID 103 (R): C 178.818 178.818 177.911 0.907 RESID 103 (R): CA 59.269 59.269 58.243 1.026 RESID 103 (R): CB 30.031 30.031 29.326 0.705 RESID 103 (R): H 7.902 7.902 8.503 -0.601 RESID 104 (K): N 114.385 114.385 118.094 -3.709 RESID 104 (K): HA 4.230 4.230 4.139 0.091 RESID 104 (K): C 177.556 177.556 177.446 0.110 RESID 104 (K): CA 57.648 57.648 58.242 -0.594 RESID 104 (K): CB 34.160 34.160 32.360 1.800 RESID 104 (K): H 7.176 7.176 7.970 -0.794 RESID 105 (N): N 114.310 114.310 117.158 -2.848 RESID 105 (N): HA 4.748 4.748 4.742 0.006 RESID 105 (N): C 172.822 172.822 175.759 -2.937 RESID 105 (N): CA 54.721 54.721 54.568 0.153 RESID 105 (N): CB 42.360 42.360 39.840 2.520 RESID 105 (N): H 7.669 7.669 7.922 -0.253 RESID 106 (L): N 118.690 118.690 118.512 0.178 RESID 106 (L): HA 4.740 4.740 4.729 0.011 RESID 106 (L): C 175.658 175.658 175.256 0.402 RESID 106 (L): CA 54.270 54.270 54.212 0.058 RESID 106 (L): CB 43.390 43.390 43.640 -0.250 RESID 106 (L): H 7.464 7.464 7.889 -0.425 RESID 107 (V): N 122.918 122.918 120.981 1.937 RESID 107 (V): HA 4.195 4.195 4.015 0.180 RESID 107 (V): C 176.054 176.054 176.043 0.011 RESID 107 (V): CA 62.107 62.107 63.725 -1.618 RESID 107 (V): CB 33.327 33.327 29.669 3.658 RESID 107 (V): H 8.201 8.201 8.481 -0.280 RESID 108 (T): N 121.137 121.137 121.524 -0.387 RESID 108 (T): HA 4.333 4.333 4.549 -0.216 RESID 108 (T): C 174.216 174.216 173.547 0.669 RESID 108 (T): CA 62.534 62.534 60.353 2.181 RESID 108 (T): CB 69.689 69.689 70.256 -0.567 RESID 108 (T): H 8.532 8.532 8.193 0.339 RESID 109 (L): N 125.668 125.668 123.095 2.573 RESID 109 (L): HA 4.356 4.356 4.489 -0.133 RESID 109 (L): C 176.523 176.523 176.129 0.394 RESID 109 (L): CA 54.909 54.909 54.978 -0.069 RESID 109 (L): CB 42.289 42.289 42.447 -0.158 RESID 109 (L): H 8.322 8.322 8.382 -0.060 RESID 110 (A): N 125.196 125.196 122.737 2.459 RESID 110 (A): HA 4.365 4.365 4.329 0.036 RESID 110 (A): C 176.847 176.847 176.934 -0.087 RESID 110 (A): CA 52.445 52.445 51.640 0.805 RESID 110 (A): CB 19.617 19.617 19.797 -0.180 RESID 110 (A): H 8.265 8.265 8.224 0.041 N HA C CA CB H RESID 25 (N): 0.883 0.012 0.166 0.039 1.301 -0.152 RESID 26 (Q): 1.778 -0.002 0.056 1.874 1.025 0.581 RESID 27 (V): -5.154 0.769 -1.140 -2.337 2.874 1.323 RESID 28 (R): 0.435 0.896 ----- -1.736 1.333 0.484 RESID 29 (P): ----- 0.379 ----- -0.353 -2.018 ----- RESID 30 (K): 2.008 -0.268 -0.692 2.645 0.004 0.177 RESID 31 (L): -1.627 0.012 ----- 0.687 -0.244 -0.288 RESID 32 (P): ----- -0.166 ----- 0.775 0.001 ----- RESID 33 (L): -5.238 -0.131 -0.926 -1.586 -0.040 -0.953 RESID 34 (L): 1.329 -0.397 -0.836 -0.308 0.114 -0.100 RESID 35 (K): -3.908 -0.161 1.477 0.057 0.279 0.169 RESID 36 (I): 1.467 -0.462 -1.133 -0.491 -0.227 -0.782 RESID 37 (L): -1.601 -0.407 1.090 0.350 -1.795 0.173 RESID 38 (H): -1.207 0.384 2.185 -2.262 0.133 0.077 RESID 39 (A): 1.607 0.083 0.968 0.376 -0.663 -0.350 RESID 40 (A): -0.619 -0.047 -0.740 1.152 1.656 0.238 RESID 41 (G): -2.687 ----- 0.237 -0.630 ----- -0.232 RESID 42 (A): 2.149 0.054 0.610 1.085 -0.608 0.214 RESID 43 (Q): 0.392 -0.351 -0.546 -0.292 2.487 0.374 RESID 44 (G): -1.528 ----- 0.458 -1.524 ----- -0.066 RESID 45 (E): -6.486 0.903 -1.479 2.022 2.512 0.114 RESID 46 (M): -7.083 0.628 0.222 -1.416 4.131 -0.240 RESID 47 (F): 3.960 0.209 1.666 2.083 7.444 0.606 RESID 48 (T): -4.417 0.322 0.146 -1.657 1.315 0.758 RESID 49 (V): -0.590 -0.210 -0.051 0.649 0.170 0.006 RESID 50 (K): 1.747 -0.094 1.634 1.061 0.855 -0.508 RESID 51 (E): -0.242 -0.046 -0.140 1.149 1.573 0.131 RESID 52 (V): 1.149 -0.902 -0.624 1.355 0.221 -0.145 RESID 53 (M): -2.551 0.109 1.188 -0.969 0.386 -0.072 RESID 54 (H): -3.050 -0.017 1.586 -0.257 0.947 0.463 RESID 55 (Y): -1.612 0.022 -0.943 2.079 1.198 0.996 RESID 56 (L): 1.343 ----- -0.189 1.764 -0.037 -0.281 RESID 57 (G): -2.154 ----- 0.119 -0.448 ----- -0.673 RESID 58 (Q): -2.587 -0.182 -0.389 0.068 0.147 -0.461 RESID 59 (Y): -1.746 -0.287 -1.348 0.225 -0.251 0.374 RESID 60 (I): -2.551 -0.334 -0.235 -0.411 0.381 -1.150 RESID 61 (M): -2.880 0.032 2.414 -0.570 -1.019 -0.373 RESID 62 (V): 1.106 0.108 0.785 0.272 0.428 0.727 RESID 63 (K): -0.294 0.033 -1.340 0.185 -0.548 -0.367 RESID 64 (Q): 2.706 0.043 0.487 0.322 0.922 -0.177 RESID 65 (L): -6.098 0.178 0.738 0.267 1.288 0.411 RESID 66 (Y): -2.262 0.111 -0.282 0.059 -0.792 -0.605 RESID 67 (D): 2.494 -0.409 -0.682 -0.173 -0.322 -0.170 RESID 68 (Q): 1.171 -0.360 -0.434 0.676 0.193 -0.214 RESID 69 (Q): -1.016 -0.043 0.060 0.630 -0.546 -0.099 RESID 70 (E): 3.548 -0.211 -0.556 -0.382 -0.561 0.260 RESID 71 (Q): -3.684 0.632 -2.238 1.099 -0.024 -0.636 RESID 72 (H): -5.340 -0.185 -0.536 -0.863 1.202 -0.696 RESID 73 (M): -0.339 0.299 0.259 -1.050 -2.897 0.041 RESID 74 (V): -3.710 -0.472 0.758 0.557 -0.371 -0.244 RESID 75 (Y): -0.430 -0.344 -0.005 0.798 -0.738 -0.611 RESID 76 (C): -4.602 0.243 -0.806 -3.003 1.954 -0.619 RESID 77 (G): 3.551 ----- -0.730 0.818 ----- 0.549 RESID 78 (G): -1.950 ----- -1.207 0.653 ----- -0.419 RESID 79 (D): -0.477 0.043 -0.294 -0.441 3.514 -0.080 RESID 80 (L): 2.527 -0.111 0.793 0.834 -0.038 -0.446 RESID 81 (L): -1.963 -0.148 0.390 0.104 0.951 0.767 RESID 82 (G): -0.145 ----- 0.860 0.591 ----- -0.242 RESID 83 (E): -0.476 -0.151 0.333 0.132 -0.017 -0.537 RESID 84 (L): -1.787 -0.079 -0.042 -0.067 0.443 -0.328 RESID 85 (L): -1.218 -0.278 0.114 -0.003 1.308 -0.279 RESID 86 (G): 2.609 ----- 0.317 0.690 ----- -0.233 RESID 87 (R): -4.749 -0.047 -0.016 0.470 2.577 -0.176 RESID 88 (Q): -3.731 -0.407 1.192 0.349 0.477 -0.160 RESID 89 (S): -0.845 0.325 -0.215 0.071 0.365 0.055 RESID 90 (F): -0.374 -0.216 -2.169 0.427 0.193 0.766 RESID 91 (S): -0.196 0.309 ----- -1.592 -1.928 0.810 RESID 92 (V): ----- -0.237 ----- -0.436 -0.599 ----- RESID 93 (K): -2.625 -0.412 0.326 0.266 -1.355 0.327 RESID 94 (D): -5.326 -0.037 ----- 0.036 -0.001 -0.528 RESID 95 (P): ----- -0.259 ----- -0.055 0.357 ----- RESID 96 (S): 2.802 -0.053 ----- 1.558 0.857 -0.242 RESID 97 (P): ----- 0.088 ----- 0.225 0.086 ----- RESID 98 (L): -0.625 -0.331 ----- -0.963 0.103 -0.486 RESID 99 (Y): 0.688 0.083 0.684 -1.263 -0.948 -0.011 RESID 100 (D): -0.437 -0.064 -0.560 0.692 0.086 -0.325 RESID 101 (M): 0.290 -0.218 3.192 0.650 -1.173 -0.117 RESID 102 (L): 4.302 -0.554 -0.175 2.048 -1.012 0.557 RESID 103 (R): -1.682 -0.324 0.907 1.026 0.705 -0.601 RESID 104 (K): -3.709 0.091 0.110 -0.594 1.800 -0.794 RESID 105 (N): -2.848 0.006 -2.937 0.153 2.520 -0.253 RESID 106 (L): 0.178 0.011 0.402 0.058 -0.250 -0.425 RESID 107 (V): 1.937 0.180 0.011 -1.618 3.658 -0.280 RESID 108 (T): -0.387 -0.216 0.669 2.181 -0.567 0.339 RESID 109 (L): 2.573 -0.133 0.394 -0.069 -0.158 -0.060 RESID 110 (A): 2.459 0.036 -0.087 0.805 -0.180 0.041 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 82 Average Difference: 0.822 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 93 Average Difference: -0.014 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 76 Average Difference: -0.040 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 87 Average Difference: -0.150 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 80 Average Difference: -0.440 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 82 Average Difference: 0.064 +/- 0.469 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 120.063 0.706 RESID 24 (I): HA 4.149 4.149 4.336 -0.187 RESID 24 (I): C 175.650 175.650 176.236 -0.586 RESID 24 (I): CA 61.085 61.085 60.748 0.336 RESID 24 (I): CB 38.887 38.887 38.711 0.176 RESID 24 (I): H 8.127 8.127 8.225 -0.098 RESID 25 (N): N 121.926 121.926 121.757 0.169 RESID 25 (N): HA 4.717 4.717 4.708 0.009 RESID 25 (N): C 174.775 174.775 174.621 0.154 RESID 25 (N): CA 53.316 53.316 53.340 -0.023 RESID 25 (N): CB 39.252 39.252 37.828 1.424 RESID 25 (N): H 8.441 8.441 8.602 -0.161 RESID 26 (Q): N 118.882 118.882 117.064 1.818 RESID 26 (Q): HA 4.569 4.569 4.546 0.023 RESID 26 (Q): C 175.291 175.291 175.096 0.195 RESID 26 (Q): CA 55.531 55.531 53.668 1.863 RESID 26 (Q): CB 31.943 31.943 30.808 1.135 RESID 26 (Q): H 8.206 8.206 7.693 0.513 RESID 27 (V): N 114.037 114.037 118.945 -4.908 RESID 27 (V): HA 4.849 4.849 4.037 0.812 RESID 27 (V): C 173.900 173.900 175.473 -1.573 RESID 27 (V): CA 58.943 58.943 61.927 -2.984 RESID 27 (V): CB 35.761 35.761 32.462 3.299 RESID 27 (V): H 9.411 9.411 7.992 1.419 RESID 28 (R): N 121.820 121.820 119.971 1.849 RESID 28 (R): HA 5.453 5.453 4.566 0.886 RESID 28 (R): CA 52.421 52.421 53.388 -0.967 RESID 28 (R): CB 33.438 33.438 32.044 1.393 RESID 28 (R): H 8.904 8.904 8.379 0.525 RESID 29 (P): HA 4.996 4.996 4.609 0.387 RESID 29 (P): CA 61.767 61.767 61.830 -0.063 RESID 29 (P): CB 32.078 32.078 33.805 -1.727 RESID 30 (K): N 121.343 121.343 117.816 3.527 RESID 30 (K): HA 4.202 4.202 4.455 -0.253 RESID 30 (K): C 177.557 177.557 177.652 -0.095 RESID 30 (K): CA 57.645 57.645 55.079 2.566 RESID 30 (K): CB 33.858 33.858 34.031 -0.173 RESID 30 (K): H 8.479 8.479 8.186 0.293 RESID 31 (L): N 121.732 121.732 122.392 -0.660 RESID 31 (L): HA 4.066 4.066 4.068 -0.002 RESID 31 (L): CA 59.993 59.993 59.275 0.718 RESID 31 (L): CB 39.677 39.677 39.474 0.203 RESID 31 (L): H 8.621 8.621 8.874 -0.253 RESID 32 (P): HA 4.135 4.135 4.229 -0.094 RESID 32 (P): CA 66.355 66.355 65.617 0.738 RESID 32 (P): CB 31.303 31.303 31.142 0.161 RESID 33 (L): N 113.389 113.389 118.614 -5.225 RESID 33 (L): HA 3.982 3.982 4.192 -0.210 RESID 33 (L): C 177.726 177.726 178.780 -1.054 RESID 33 (L): CA 55.985 55.985 56.778 -0.793 RESID 33 (L): CB 41.687 41.687 41.828 -0.141 RESID 33 (L): H 6.601 6.601 7.643 -1.042 RESID 34 (L): N 121.911 121.911 121.180 0.731 RESID 34 (L): HA 3.399 3.399 3.853 -0.454 RESID 34 (L): C 177.467 177.467 178.238 -0.771 RESID 34 (L): CA 58.071 58.071 58.288 -0.217 RESID 34 (L): CB 41.726 41.726 41.840 -0.114 RESID 34 (L): H 8.414 8.414 8.658 -0.244 RESID 35 (K): N 115.046 115.046 119.007 -3.961 RESID 35 (K): HA 3.807 3.807 3.960 -0.153 RESID 35 (K): C 180.207 180.207 178.759 1.448 RESID 35 (K): CA 59.830 59.830 59.620 0.210 RESID 35 (K): CB 32.193 32.193 31.921 0.272 RESID 35 (K): H 7.981 7.981 7.902 0.079 RESID 36 (I): N 120.133 120.133 118.610 1.523 RESID 36 (I): HA 3.315 3.315 3.883 -0.568 RESID 36 (I): C 176.418 176.418 178.118 -1.700 RESID 36 (I): CA 64.315 64.315 64.903 -0.588 RESID 36 (I): CB 37.373 37.373 37.808 -0.435 RESID 36 (I): H 6.749 6.749 7.344 -0.595 RESID 37 (L): N 116.871 116.871 118.937 -2.066 RESID 37 (L): HA 3.535 3.535 4.030 -0.495 RESID 37 (L): C 180.263 180.263 179.100 1.163 RESID 37 (L): CA 58.102 58.102 57.974 0.128 RESID 37 (L): CB 38.981 38.981 41.627 -2.646 RESID 37 (L): H 7.643 7.643 7.541 0.102 RESID 38 (H): N 117.736 117.736 119.362 -1.626 RESID 38 (H): HA 4.662 4.662 4.267 0.395 RESID 38 (H): C 179.936 179.936 177.709 2.227 RESID 38 (H): CA 57.124 57.124 59.233 -2.109 RESID 38 (H): CB 30.617 30.617 30.070 0.547 RESID 38 (H): H 8.939 8.939 8.832 0.107 RESID 39 (A): N 124.182 124.182 120.692 3.490 RESID 39 (A): HA 4.254 4.254 4.243 0.011 RESID 39 (A): C 178.764 178.764 177.993 0.771 RESID 39 (A): CA 54.902 54.902 54.227 0.675 RESID 39 (A): CB 17.989 17.989 18.655 -0.666 RESID 39 (A): H 7.960 7.960 8.165 -0.205 RESID 40 (A): N 118.208 118.208 119.350 -1.142 RESID 40 (A): HA 4.422 4.422 4.452 -0.030 RESID 40 (A): C 176.261 176.261 177.394 -1.133 RESID 40 (A): CA 51.956 51.956 51.050 0.906 RESID 40 (A): CB 20.906 20.906 19.727 1.179 RESID 40 (A): H 7.652 7.652 7.469 0.183 RESID 41 (G): N 104.057 104.057 106.966 -2.909 RESID 41 (G): C 174.412 174.412 174.456 -0.044 RESID 41 (G): CA 44.740 44.740 45.434 -0.694 RESID 41 (G): H 7.687 7.687 7.932 -0.245 RESID 42 (A): N 123.727 123.727 122.208 1.519 RESID 42 (A): HA 3.637 3.637 3.817 -0.180 RESID 42 (A): C 175.956 175.956 176.215 -0.259 RESID 42 (A): CA 52.536 52.536 51.498 1.038 RESID 42 (A): CB 19.127 19.127 19.715 -0.588 RESID 42 (A): H 7.569 7.569 7.831 -0.262 RESID 43 (Q): N 117.659 117.659 118.597 -0.938 RESID 43 (Q): HA 4.379 4.379 4.744 -0.365 RESID 43 (Q): C 175.528 175.528 176.109 -0.581 RESID 43 (Q): CA 54.500 54.500 54.682 -0.182 RESID 43 (Q): CB 31.835 31.835 29.318 2.517 RESID 43 (Q): H 8.537 8.537 8.304 0.233 RESID 44 (G): N 108.246 108.246 111.346 -3.100 RESID 44 (G): C 174.073 174.073 173.415 0.658 RESID 44 (G): CA 44.500 44.500 45.665 -1.165 RESID 44 (G): H 8.545 8.545 8.737 -0.192 RESID 45 (E): N 114.649 114.649 120.985 -6.336 RESID 45 (E): HA 4.610 4.610 3.719 0.891 RESID 45 (E): C 174.007 174.007 175.336 -1.329 RESID 45 (E): CA 56.851 56.851 54.971 1.880 RESID 45 (E): CB 32.797 32.797 30.658 2.139 RESID 45 (E): H 8.309 8.309 8.286 0.023 RESID 46 (M): N 115.512 115.512 122.552 -7.040 RESID 46 (M): HA 5.060 5.060 4.495 0.565 RESID 46 (M): C 174.637 174.637 174.524 0.113 RESID 46 (M): CA 54.012 54.012 55.409 -1.397 RESID 46 (M): CB 35.618 35.618 31.456 4.162 RESID 46 (M): H 6.881 6.881 7.476 -0.595 RESID 47 (F): N 119.006 119.006 115.488 3.518 RESID 47 (F): HA 5.102 5.102 4.993 0.109 RESID 47 (F): C 175.742 175.742 173.974 1.768 RESID 47 (F): CA 57.167 57.167 55.675 1.492 RESID 47 (F): CB 46.737 46.737 40.194 6.543 RESID 47 (F): H 8.618 8.618 7.834 0.784 RESID 48 (T): N 110.826 110.826 116.124 -5.298 RESID 48 (T): HA 4.979 4.979 4.498 0.481 RESID 48 (T): C 176.666 176.666 176.245 0.421 RESID 48 (T): CA 60.870 60.870 62.042 -1.172 RESID 48 (T): CB 70.941 70.941 69.712 1.229 RESID 48 (T): H 9.140 9.140 8.607 0.533 RESID 49 (V): N 121.955 121.955 121.817 0.138 RESID 49 (V): HA 3.386 3.386 3.588 -0.202 RESID 49 (V): C 177.726 177.726 177.825 -0.099 RESID 49 (V): CA 68.091 68.091 67.667 0.424 RESID 49 (V): CB 31.332 31.332 31.890 -0.558 RESID 49 (V): H 9.104 9.104 8.893 0.211 RESID 50 (K): N 118.624 118.624 117.323 1.301 RESID 50 (K): HA 3.952 3.952 4.073 -0.121 RESID 50 (K): C 180.060 180.060 178.687 1.373 RESID 50 (K): CA 60.196 60.196 59.005 1.191 RESID 50 (K): CB 32.557 32.557 31.686 0.871 RESID 50 (K): H 8.168 8.168 8.587 -0.419 RESID 51 (E): N 119.782 119.782 119.968 -0.186 RESID 51 (E): HA 4.038 4.038 4.109 -0.071 RESID 51 (E): C 178.583 178.583 178.751 -0.168 RESID 51 (E): CA 59.622 59.622 58.476 1.146 RESID 51 (E): CB 31.206 31.206 29.666 1.540 RESID 51 (E): H 7.884 7.884 7.791 0.093 RESID 52 (V): N 119.239 119.239 118.141 1.098 RESID 52 (V): HA 3.253 3.253 4.168 -0.915 RESID 52 (V): C 177.546 177.546 178.175 -0.629 RESID 52 (V): CA 67.725 67.725 66.425 1.300 RESID 52 (V): CB 31.073 31.073 30.840 0.233 RESID 52 (V): H 8.268 8.268 8.398 -0.130 RESID 53 (M): N 114.767 114.767 116.560 -1.793 RESID 53 (M): HA 4.191 4.191 4.057 0.134 RESID 53 (M): C 178.640 178.640 177.003 1.637 RESID 53 (M): CA 57.503 57.503 58.724 -1.221 RESID 53 (M): CB 32.543 32.543 32.019 0.524 RESID 53 (M): H 8.221 8.221 8.234 -0.013 RESID 54 (H): N 118.978 118.978 121.555 -2.577 RESID 54 (H): HA 4.140 4.140 4.169 -0.029 RESID 54 (H): C 178.531 178.531 176.962 1.569 RESID 54 (H): CA 59.967 59.967 60.049 -0.082 RESID 54 (H): CB 30.180 30.180 29.097 1.083 RESID 54 (H): H 8.086 8.086 7.346 0.740 RESID 55 (Y): N 116.937 116.937 118.457 -1.520 RESID 55 (Y): HA 3.865 3.865 3.880 -0.015 RESID 55 (Y): C 177.684 177.684 178.563 -0.879 RESID 55 (Y): CA 63.483 63.483 61.359 2.124 RESID 55 (Y): CB 38.826 38.826 37.506 1.320 RESID 55 (Y): H 8.466 8.466 7.475 0.991 RESID 56 (L): N 121.122 121.122 120.133 0.989 RESID 56 (L): C 178.438 178.438 178.946 -0.508 RESID 56 (L): CA 58.625 58.625 57.257 1.368 RESID 56 (L): CB 41.698 41.698 41.772 -0.073 RESID 56 (L): H 8.445 8.445 8.377 0.068 RESID 57 (G): N 105.294 105.294 107.015 -1.721 RESID 57 (G): C 175.796 175.796 175.676 0.120 RESID 57 (G): CA 46.882 46.882 47.417 -0.535 RESID 57 (G): H 7.630 7.630 8.343 -0.713 RESID 58 (Q): N 119.080 119.080 121.574 -2.494 RESID 58 (Q): HA 3.831 3.831 4.038 -0.207 RESID 58 (Q): C 177.478 177.478 177.838 -0.360 RESID 58 (Q): CA 58.471 58.471 58.364 0.107 RESID 58 (Q): CB 28.358 28.358 28.271 0.087 RESID 58 (Q): H 7.682 7.682 7.980 -0.298 RESID 59 (Y): N 121.140 121.140 122.839 -1.699 RESID 59 (Y): HA 3.809 3.809 4.182 -0.373 RESID 59 (Y): C 176.215 176.215 177.467 -1.252 RESID 59 (Y): CA 62.349 62.349 62.348 0.001 RESID 59 (Y): CB 38.397 38.397 38.631 -0.234 RESID 59 (Y): H 8.515 8.515 8.100 0.415 RESID 60 (I): N 116.941 116.941 119.812 -2.871 RESID 60 (I): HA 3.282 3.282 3.641 -0.359 RESID 60 (I): C 177.952 177.952 178.368 -0.416 RESID 60 (I): CA 65.516 65.516 65.884 -0.368 RESID 60 (I): CB 38.334 38.334 37.969 0.365 RESID 60 (I): H 7.589 7.589 8.517 -0.928 RESID 61 (M): N 115.944 115.944 118.348 -2.404 RESID 61 (M): HA 4.511 4.511 4.382 0.129 RESID 61 (M): C 180.579 180.579 178.292 2.287 RESID 61 (M): CA 57.598 57.598 58.231 -0.633 RESID 61 (M): CB 31.334 31.334 32.233 -0.899 RESID 61 (M): H 7.736 7.736 7.985 -0.249 RESID 62 (V): N 121.027 121.027 118.908 2.119 RESID 62 (V): HA 3.835 3.835 3.667 0.168 RESID 62 (V): C 178.786 178.786 177.788 0.998 RESID 62 (V): CA 65.635 65.635 65.459 0.176 RESID 62 (V): CB 31.692 31.692 31.814 -0.122 RESID 62 (V): H 9.046 9.046 8.316 0.730 RESID 63 (K): N 116.925 116.925 117.874 -0.949 RESID 63 (K): HA 4.055 4.055 4.031 0.024 RESID 63 (K): C 174.784 174.784 175.786 -1.002 RESID 63 (K): CA 55.877 55.877 56.436 -0.559 RESID 63 (K): CB 31.179 31.179 32.314 -1.135 RESID 63 (K): H 7.835 7.835 8.103 -0.268 RESID 64 (Q): N 115.390 115.390 113.673 1.717 RESID 64 (Q): HA 3.652 3.652 3.876 -0.224 RESID 64 (Q): C 175.550 175.550 175.432 0.118 RESID 64 (Q): CA 56.698 56.698 56.644 0.054 RESID 64 (Q): CB 26.101 26.101 25.826 0.275 RESID 64 (Q): H 7.664 7.664 7.967 -0.303 RESID 65 (L): N 115.745 115.745 119.042 -3.297 RESID 65 (L): HA 4.443 4.443 4.393 0.050 RESID 65 (L): C 175.979 175.979 174.641 1.338 RESID 65 (L): CA 54.475 54.475 53.627 0.848 RESID 65 (L): CB 41.665 41.665 42.680 -1.015 RESID 65 (L): H 8.060 8.060 7.328 0.732 RESID 66 (Y): N 113.559 113.559 115.559 -2.000 RESID 66 (Y): HA 5.270 5.270 5.154 0.116 RESID 66 (Y): C 174.107 174.107 175.006 -0.899 RESID 66 (Y): CA 54.569 54.569 53.545 1.024 RESID 66 (Y): CB 39.535 39.535 39.917 -0.382 RESID 66 (Y): H 6.881 6.881 6.680 0.201 RESID 67 (D): N 122.377 122.377 121.479 0.898 RESID 67 (D): HA 4.428 4.428 4.676 -0.248 RESID 67 (D): C 176.779 176.779 177.734 -0.955 RESID 67 (D): CA 53.867 53.867 55.012 -1.145 RESID 67 (D): CB 43.117 43.117 42.456 0.660 RESID 67 (D): H 8.311 8.311 8.266 0.045 RESID 68 (Q): N 123.286 123.286 125.274 -1.988 RESID 68 (Q): HA 3.891 3.891 4.136 -0.245 RESID 68 (Q): C 177.122 177.122 177.243 -0.121 RESID 68 (Q): CA 58.767 58.767 58.651 0.116 RESID 68 (Q): CB 28.883 28.883 28.786 0.097 RESID 68 (Q): H 8.564 8.564 8.839 -0.275 RESID 69 (Q): N 115.517 115.517 115.887 -0.370 RESID 69 (Q): HA 4.338 4.338 4.338 0.000 RESID 69 (Q): C 176.272 176.272 175.709 0.563 RESID 69 (Q): CA 56.914 56.914 56.200 0.714 RESID 69 (Q): CB 29.828 29.828 29.408 0.420 RESID 69 (Q): H 8.365 8.365 8.456 -0.091 RESID 70 (E): N 122.421 122.421 118.152 4.269 RESID 70 (E): HA 4.472 4.472 4.702 -0.230 RESID 70 (E): C 175.832 175.832 176.223 -0.391 RESID 70 (E): CA 54.974 54.974 55.537 -0.563 RESID 70 (E): CB 29.537 29.537 30.081 -0.544 RESID 70 (E): H 8.227 8.227 7.555 0.672 RESID 71 (Q): N 119.320 119.320 123.354 -4.034 RESID 71 (Q): HA 4.436 4.436 3.952 0.484 RESID 71 (Q): C 174.308 174.308 176.586 -2.278 RESID 71 (Q): CA 59.391 59.391 58.365 1.026 RESID 71 (Q): CB 28.075 28.075 28.226 -0.151 RESID 71 (Q): H 8.209 8.209 8.919 -0.710 RESID 72 (H): N 109.930 109.930 114.733 -4.803 RESID 72 (H): HA 4.193 4.193 4.354 -0.161 RESID 72 (H): C 173.866 173.866 174.789 -0.923 RESID 72 (H): CA 56.032 56.032 56.947 -0.915 RESID 72 (H): CB 31.037 31.037 30.028 1.009 RESID 72 (H): H 7.392 7.392 8.183 -0.791 RESID 73 (M): N 119.471 119.471 120.623 -1.152 RESID 73 (M): HA 4.592 4.592 4.243 0.349 RESID 73 (M): C 174.242 174.242 173.965 0.277 RESID 73 (M): CA 52.955 52.955 53.941 -0.986 RESID 73 (M): CB 31.351 31.351 33.884 -2.533 RESID 73 (M): H 7.693 7.693 7.702 -0.009 RESID 74 (V): N 122.811 122.811 126.109 -3.298 RESID 74 (V): HA 3.925 3.925 4.170 -0.245 RESID 74 (V): C 174.851 174.851 173.799 1.052 RESID 74 (V): CA 61.355 61.355 60.685 0.670 RESID 74 (V): CB 32.479 32.479 33.647 -1.168 RESID 74 (V): H 8.444 8.444 8.547 -0.103 RESID 75 (Y): N 125.895 125.895 123.800 2.095 RESID 75 (Y): HA 4.766 4.766 5.151 -0.385 RESID 75 (Y): C 174.923 174.923 175.194 -0.271 RESID 75 (Y): CA 57.567 57.567 57.167 0.400 RESID 75 (Y): CB 38.494 38.494 42.403 -3.909 RESID 75 (Y): H 8.253 8.253 8.620 -0.367 RESID 76 (C): N 116.829 116.829 116.700 0.129 RESID 76 (C): HA 4.748 4.748 4.802 -0.054 RESID 76 (C): C 174.231 174.231 175.473 -1.242 RESID 76 (C): CA 55.950 55.950 59.129 -3.179 RESID 76 (C): CB 29.488 29.488 32.160 -2.672 RESID 76 (C): H 8.269 8.269 8.981 -0.712 RESID 77 (G): N 111.816 111.816 110.392 1.424 RESID 77 (G): C 174.662 174.662 174.650 0.012 RESID 77 (G): CA 47.002 47.002 46.500 0.502 RESID 77 (G): H 8.506 8.506 7.884 0.622 RESID 78 (G): N 113.070 113.070 109.859 3.211 RESID 78 (G): C 172.811 172.811 174.312 -1.501 RESID 78 (G): CA 45.562 45.562 44.393 1.169 RESID 78 (G): H 8.893 8.893 8.426 0.467 RESID 79 (D): N 119.638 119.638 121.354 -1.716 RESID 79 (D): HA 4.889 4.889 4.652 0.237 RESID 79 (D): C 176.302 176.302 177.589 -1.287 RESID 79 (D): CA 52.930 52.930 54.558 -1.628 RESID 79 (D): CB 47.082 47.082 42.832 4.250 RESID 79 (D): H 7.797 7.797 7.620 0.177 RESID 80 (L): N 128.693 128.693 124.296 4.397 RESID 80 (L): HA 4.074 4.074 4.083 -0.009 RESID 80 (L): C 179.059 179.059 178.824 0.235 RESID 80 (L): CA 58.408 58.408 57.946 0.462 RESID 80 (L): CB 42.289 42.289 41.892 0.397 RESID 80 (L): H 8.587 8.587 9.062 -0.474 RESID 81 (L): N 118.808 118.808 120.617 -1.809 RESID 81 (L): HA 3.871 3.871 3.982 -0.111 RESID 81 (L): C 178.542 178.542 178.265 0.277 RESID 81 (L): CA 58.456 58.456 58.023 0.433 RESID 81 (L): CB 42.517 42.517 41.490 1.027 RESID 81 (L): H 9.987 9.987 9.199 0.788 RESID 82 (G): N 105.718 105.718 106.392 -0.674 RESID 82 (G): C 176.907 176.907 175.886 1.021 RESID 82 (G): CA 47.887 47.887 47.301 0.586 RESID 82 (G): H 7.572 7.572 7.901 -0.329 RESID 83 (E): N 121.784 121.784 122.221 -0.437 RESID 83 (E): HA 3.988 3.988 4.133 -0.145 RESID 83 (E): C 179.215 179.215 178.572 0.643 RESID 83 (E): CA 58.838 58.838 58.554 0.284 RESID 83 (E): CB 29.385 29.385 29.395 -0.010 RESID 83 (E): H 7.531 7.531 8.004 -0.473 RESID 84 (L): N 118.571 118.571 120.101 -1.530 RESID 84 (L): HA 4.035 4.035 4.116 -0.081 RESID 84 (L): C 178.842 178.842 178.096 0.746 RESID 84 (L): CA 57.207 57.207 57.336 -0.129 RESID 84 (L): CB 42.255 42.255 42.050 0.205 RESID 84 (L): H 7.726 7.726 7.785 -0.059 RESID 85 (L): N 115.231 115.231 114.721 0.510 RESID 85 (L): HA 3.819 3.819 4.011 -0.192 RESID 85 (L): C 177.773 177.773 177.748 0.025 RESID 85 (L): CA 55.997 55.997 55.913 0.084 RESID 85 (L): CB 43.697 43.697 42.592 1.105 RESID 85 (L): H 8.098 8.098 8.060 0.038 RESID 86 (G): N 107.700 107.700 104.651 3.049 RESID 86 (G): C 174.143 174.143 174.391 -0.248 RESID 86 (G): CA 46.221 46.221 45.440 0.781 RESID 86 (G): H 7.993 7.993 7.979 0.014 RESID 87 (R): N 113.457 113.457 118.664 -5.207 RESID 87 (R): HA 4.655 4.655 4.718 -0.063 RESID 87 (R): C 174.720 174.720 175.215 -0.495 RESID 87 (R): CA 54.040 54.040 54.680 -0.640 RESID 87 (R): CB 34.139 34.139 32.956 1.183 RESID 87 (R): H 7.420 7.420 7.586 -0.166 RESID 88 (Q): N 116.390 116.390 121.928 -5.538 RESID 88 (Q): HA 4.074 4.074 4.449 -0.375 RESID 88 (Q): C 175.946 175.946 174.429 1.517 RESID 88 (Q): CA 56.932 56.932 55.920 1.012 RESID 88 (Q): CB 29.695 29.695 29.212 0.483 RESID 88 (Q): H 8.680 8.680 8.798 -0.118 RESID 89 (S): N 110.868 110.868 112.269 -1.401 RESID 89 (S): HA 5.434 5.434 5.221 0.213 RESID 89 (S): C 173.062 173.062 172.958 0.104 RESID 89 (S): CA 56.819 56.819 56.214 0.605 RESID 89 (S): CB 66.322 66.322 66.209 0.113 RESID 89 (S): H 7.643 7.643 7.470 0.173 RESID 90 (F): N 115.543 115.543 117.339 -1.796 RESID 90 (F): HA 4.696 4.696 5.009 -0.313 RESID 90 (F): C 170.352 170.352 172.716 -2.364 RESID 90 (F): CA 57.382 57.382 57.201 0.181 RESID 90 (F): CB 40.007 40.007 41.248 -1.241 RESID 90 (F): H 8.563 8.563 8.458 0.105 RESID 91 (S): N 113.760 113.760 113.410 0.350 RESID 91 (S): HA 5.360 5.360 5.046 0.314 RESID 91 (S): CA 54.621 54.621 56.119 -1.498 RESID 91 (S): CB 65.235 65.235 66.811 -1.576 RESID 91 (S): H 8.971 8.971 8.170 0.801 RESID 92 (V): HA 3.897 3.897 3.935 -0.038 RESID 92 (V): CA 64.112 64.112 65.193 -1.081 RESID 92 (V): CB 31.017 31.017 31.689 -0.672 RESID 93 (K): N 116.633 116.633 118.878 -2.245 RESID 93 (K): HA 3.965 3.965 4.421 -0.456 RESID 93 (K): C 177.088 177.088 176.303 0.785 RESID 93 (K): CA 57.231 57.231 56.517 0.714 RESID 93 (K): CB 32.007 32.007 33.350 -1.343 RESID 93 (K): H 8.072 8.072 7.671 0.401 RESID 94 (D): N 115.257 115.257 119.516 -4.259 RESID 94 (D): HA 4.975 4.975 5.164 -0.189 RESID 94 (D): CA 51.255 51.255 51.232 0.023 RESID 94 (D): CB 41.242 41.242 41.458 -0.216 RESID 94 (D): H 7.449 7.449 7.982 -0.533 RESID 95 (P): HA 4.427 4.427 4.659 -0.232 RESID 95 (P): CA 63.352 63.352 63.734 -0.383 RESID 95 (P): CB 32.055 32.055 32.715 -0.660 RESID 96 (S): N 118.817 118.817 116.920 1.897 RESID 96 (S): HA 4.222 4.222 4.239 -0.017 RESID 96 (S): CA 64.292 64.292 63.943 0.349 RESID 96 (S): CB 61.726 61.726 61.055 0.671 RESID 96 (S): H 8.060 8.060 8.725 -0.665 RESID 97 (P): HA 4.351 4.351 4.278 0.073 RESID 97 (P): CA 65.764 65.764 65.155 0.609 RESID 97 (P): CB 31.316 31.316 31.360 -0.044 RESID 98 (L): N 117.964 117.964 120.153 -2.189 RESID 98 (L): HA 3.628 3.628 3.880 -0.252 RESID 98 (L): CA 57.147 57.147 57.748 -0.601 RESID 98 (L): CB 41.472 41.472 41.758 -0.286 RESID 98 (L): H 7.127 7.127 7.847 -0.720 RESID 99 (Y): N 118.182 118.182 117.407 0.775 RESID 99 (Y): HA 4.160 4.160 4.059 0.101 RESID 99 (Y): C 178.914 178.914 178.199 0.715 RESID 99 (Y): CA 60.912 60.912 62.231 -1.319 RESID 99 (Y): CB 36.928 36.928 37.834 -0.906 RESID 99 (Y): H 7.594 7.594 7.500 0.094 RESID 100 (D): N 119.704 119.704 119.638 0.066 RESID 100 (D): HA 4.322 4.322 4.363 -0.041 RESID 100 (D): C 177.737 177.737 178.428 -0.691 RESID 100 (D): CA 57.639 57.639 57.065 0.574 RESID 100 (D): CB 40.893 40.893 40.862 0.031 RESID 100 (D): H 8.262 8.262 8.468 -0.206 RESID 101 (M): N 118.844 118.844 119.476 -0.632 RESID 101 (M): HA 3.974 3.974 4.165 -0.191 RESID 101 (M): C 180.080 180.080 177.089 2.991 RESID 101 (M): CA 59.109 59.109 58.723 0.386 RESID 101 (M): CB 31.566 31.566 32.891 -1.325 RESID 101 (M): H 7.276 7.276 7.660 -0.384 RESID 102 (L): N 121.869 121.869 112.948 8.921 RESID 102 (L): HA 3.702 3.702 4.705 -1.003 RESID 102 (L): C 178.566 178.566 178.494 0.072 RESID 102 (L): CA 58.646 58.646 55.622 3.024 RESID 102 (L): CB 41.243 41.243 41.472 -0.229 RESID 102 (L): H 8.497 8.497 7.849 0.648 RESID 103 (R): N 117.292 117.292 119.566 -2.274 RESID 103 (R): HA 3.960 3.960 4.361 -0.401 RESID 103 (R): C 178.818 178.818 177.980 0.838 RESID 103 (R): CA 59.269 59.269 57.905 1.364 RESID 103 (R): CB 30.031 30.031 29.350 0.681 RESID 103 (R): H 7.902 7.902 8.720 -0.818 RESID 104 (K): N 114.385 114.385 118.734 -4.349 RESID 104 (K): HA 4.230 4.230 4.168 0.062 RESID 104 (K): C 177.556 177.556 177.474 0.082 RESID 104 (K): CA 57.648 57.648 58.312 -0.664 RESID 104 (K): CB 34.160 34.160 32.445 1.715 RESID 104 (K): H 7.176 7.176 8.145 -0.969 RESID 105 (N): N 114.310 114.310 115.874 -1.564 RESID 105 (N): HA 4.748 4.748 4.718 0.030 RESID 105 (N): C 172.822 172.822 174.892 -2.070 RESID 105 (N): CA 54.721 54.721 54.895 -0.174 RESID 105 (N): CB 42.360 42.360 40.194 2.166 RESID 105 (N): H 7.669 7.669 7.775 -0.106 RESID 106 (L): N 118.690 118.690 116.397 2.293 RESID 106 (L): HA 4.740 4.740 4.794 -0.054 RESID 106 (L): C 175.658 175.658 175.007 0.651 RESID 106 (L): CA 54.270 54.270 53.141 1.129 RESID 106 (L): CB 43.390 43.390 43.669 -0.279 RESID 106 (L): H 7.464 7.464 8.075 -0.611 RESID 107 (V): N 122.918 122.918 122.089 0.829 RESID 107 (V): HA 4.195 4.195 4.169 0.026 RESID 107 (V): C 176.054 176.054 175.226 0.828 RESID 107 (V): CA 62.107 62.107 63.601 -1.494 RESID 107 (V): CB 33.327 33.327 31.360 1.967 RESID 107 (V): H 8.201 8.201 8.444 -0.243 RESID 108 (T): N 121.137 121.137 122.278 -1.141 RESID 108 (T): HA 4.333 4.333 4.578 -0.245 RESID 108 (T): C 174.216 174.216 172.971 1.245 RESID 108 (T): CA 62.534 62.534 61.348 1.186 RESID 108 (T): CB 69.689 69.689 69.944 -0.255 RESID 108 (T): H 8.532 8.532 8.059 0.473 RESID 109 (L): N 125.668 125.668 120.911 4.757 RESID 109 (L): HA 4.356 4.356 5.044 -0.688 RESID 109 (L): C 176.523 176.523 174.539 1.984 RESID 109 (L): CA 54.909 54.909 53.380 1.529 RESID 109 (L): CB 42.289 42.289 43.206 -0.917 RESID 109 (L): H 8.322 8.322 8.300 0.022 RESID 110 (A): N 125.196 125.196 120.426 4.770 RESID 110 (A): HA 4.365 4.365 4.275 0.090 RESID 110 (A): C 176.847 176.847 175.760 1.087 RESID 110 (A): CA 52.445 52.445 51.571 0.874 RESID 110 (A): CB 19.617 19.617 20.084 -0.467 RESID 110 (A): H 8.265 8.265 8.001 0.264 N HA C CA CB H RESID 25 (N): 0.169 0.009 0.154 -0.023 1.424 -0.161 RESID 26 (Q): 1.818 0.023 0.195 1.863 1.135 0.513 RESID 27 (V): -4.908 0.812 -1.573 -2.984 3.299 1.419 RESID 28 (R): 1.849 0.886 ----- -0.967 1.393 0.525 RESID 29 (P): ----- 0.387 ----- -0.063 -1.727 ----- RESID 30 (K): 3.527 -0.253 -0.095 2.566 -0.173 0.293 RESID 31 (L): -0.660 -0.002 ----- 0.718 0.203 -0.253 RESID 32 (P): ----- -0.094 ----- 0.738 0.161 ----- RESID 33 (L): -5.225 -0.210 -1.054 -0.793 -0.141 -1.042 RESID 34 (L): 0.731 -0.454 -0.771 -0.217 -0.114 -0.244 RESID 35 (K): -3.961 -0.153 1.448 0.210 0.272 0.079 RESID 36 (I): 1.523 -0.568 -1.700 -0.588 -0.435 -0.595 RESID 37 (L): -2.066 -0.495 1.163 0.128 -2.646 0.102 RESID 38 (H): -1.626 0.395 2.227 -2.109 0.547 0.107 RESID 39 (A): 3.490 0.011 0.771 0.675 -0.666 -0.205 RESID 40 (A): -1.142 -0.030 -1.133 0.906 1.179 0.183 RESID 41 (G): -2.909 ----- -0.044 -0.694 ----- -0.245 RESID 42 (A): 1.519 -0.180 -0.259 1.038 -0.588 -0.262 RESID 43 (Q): -0.938 -0.365 -0.581 -0.182 2.517 0.233 RESID 44 (G): -3.100 ----- 0.658 -1.165 ----- -0.192 RESID 45 (E): -6.336 0.891 -1.329 1.880 2.139 0.023 RESID 46 (M): -7.040 0.565 0.113 -1.397 4.162 -0.595 RESID 47 (F): 3.518 0.109 1.768 1.492 6.543 0.784 RESID 48 (T): -5.298 0.481 0.421 -1.172 1.229 0.533 RESID 49 (V): 0.138 -0.202 -0.099 0.424 -0.558 0.211 RESID 50 (K): 1.301 -0.121 1.373 1.191 0.871 -0.419 RESID 51 (E): -0.186 -0.071 -0.168 1.146 1.540 0.093 RESID 52 (V): 1.098 -0.915 -0.629 1.300 0.233 -0.130 RESID 53 (M): -1.793 0.134 1.637 -1.221 0.524 -0.013 RESID 54 (H): -2.577 -0.029 1.569 -0.082 1.083 0.740 RESID 55 (Y): -1.520 -0.015 -0.879 2.124 1.320 0.991 RESID 56 (L): 0.989 ----- -0.508 1.368 -0.073 0.068 RESID 57 (G): -1.721 ----- 0.120 -0.535 ----- -0.713 RESID 58 (Q): -2.494 -0.207 -0.360 0.107 0.087 -0.298 RESID 59 (Y): -1.699 -0.373 -1.252 0.001 -0.234 0.415 RESID 60 (I): -2.871 -0.359 -0.416 -0.368 0.365 -0.928 RESID 61 (M): -2.404 0.129 2.287 -0.633 -0.899 -0.249 RESID 62 (V): 2.119 0.168 0.998 0.176 -0.122 0.730 RESID 63 (K): -0.949 0.024 -1.002 -0.559 -1.135 -0.268 RESID 64 (Q): 1.717 -0.224 0.118 0.054 0.275 -0.303 RESID 65 (L): -3.297 0.050 1.338 0.848 -1.015 0.732 RESID 66 (Y): -2.000 0.116 -0.899 1.024 -0.382 0.201 RESID 67 (D): 0.898 -0.248 -0.955 -1.145 0.660 0.045 RESID 68 (Q): -1.988 -0.245 -0.121 0.116 0.097 -0.275 RESID 69 (Q): -0.370 0.000 0.563 0.714 0.420 -0.091 RESID 70 (E): 4.269 -0.230 -0.391 -0.563 -0.544 0.672 RESID 71 (Q): -4.034 0.484 -2.278 1.026 -0.151 -0.710 RESID 72 (H): -4.803 -0.161 -0.923 -0.915 1.009 -0.791 RESID 73 (M): -1.152 0.349 0.277 -0.986 -2.533 -0.009 RESID 74 (V): -3.298 -0.245 1.052 0.670 -1.168 -0.103 RESID 75 (Y): 2.095 -0.385 -0.271 0.400 -3.909 -0.367 RESID 76 (C): 0.129 -0.054 -1.242 -3.179 -2.672 -0.712 RESID 77 (G): 1.424 ----- 0.012 0.502 ----- 0.622 RESID 78 (G): 3.211 ----- -1.501 1.169 ----- 0.467 RESID 79 (D): -1.716 0.237 -1.287 -1.628 4.250 0.177 RESID 80 (L): 4.397 -0.009 0.235 0.462 0.397 -0.474 RESID 81 (L): -1.809 -0.111 0.277 0.433 1.027 0.788 RESID 82 (G): -0.674 ----- 1.021 0.586 ----- -0.329 RESID 83 (E): -0.437 -0.145 0.643 0.284 -0.010 -0.473 RESID 84 (L): -1.530 -0.081 0.746 -0.129 0.205 -0.059 RESID 85 (L): 0.510 -0.192 0.025 0.084 1.105 0.038 RESID 86 (G): 3.049 ----- -0.248 0.781 ----- 0.014 RESID 87 (R): -5.207 -0.063 -0.495 -0.640 1.183 -0.166 RESID 88 (Q): -5.538 -0.375 1.517 1.012 0.483 -0.118 RESID 89 (S): -1.401 0.213 0.104 0.605 0.113 0.173 RESID 90 (F): -1.796 -0.313 -2.364 0.181 -1.241 0.105 RESID 91 (S): 0.350 0.314 ----- -1.498 -1.576 0.801 RESID 92 (V): ----- -0.038 ----- -1.081 -0.672 ----- RESID 93 (K): -2.245 -0.456 0.785 0.714 -1.343 0.401 RESID 94 (D): -4.259 -0.189 ----- 0.023 -0.216 -0.533 RESID 95 (P): ----- -0.232 ----- -0.383 -0.660 ----- RESID 96 (S): 1.897 -0.017 ----- 0.349 0.671 -0.665 RESID 97 (P): ----- 0.073 ----- 0.609 -0.044 ----- RESID 98 (L): -2.189 -0.252 ----- -0.601 -0.286 -0.720 RESID 99 (Y): 0.775 0.101 0.715 -1.319 -0.906 0.094 RESID 100 (D): 0.066 -0.041 -0.691 0.574 0.031 -0.206 RESID 101 (M): -0.632 -0.191 2.991 0.386 -1.325 -0.384 RESID 102 (L): 8.921 -1.003 0.072 3.024 -0.229 0.648 RESID 103 (R): -2.274 -0.401 0.838 1.364 0.681 -0.818 RESID 104 (K): -4.349 0.062 0.082 -0.664 1.715 -0.969 RESID 105 (N): -1.564 0.030 -2.070 -0.174 2.166 -0.106 RESID 106 (L): 2.293 -0.054 0.651 1.129 -0.279 -0.611 RESID 107 (V): 0.829 0.026 0.828 -1.494 1.967 -0.243 RESID 108 (T): -1.141 -0.245 1.245 1.186 -0.255 0.473 RESID 109 (L): 4.757 -0.688 1.984 1.529 -0.917 0.022 RESID 110 (A): 4.770 0.090 1.087 0.874 -0.467 0.264 DATA CS_STAT_INFO N RMS: 2.945 ppm Count: 82 Average Difference: 0.637 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 93 Average Difference: 0.015 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 76 Average Difference: -0.078 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 87 Average Difference: -0.126 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 80 Average Difference: -0.232 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 82 Average Difference: 0.029 +/- 0.493 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.241 2.528 RESID 24 (I): HA 4.149 4.149 4.524 -0.375 RESID 24 (I): C 175.650 175.650 175.656 -0.006 RESID 24 (I): CA 61.085 61.085 60.765 0.320 RESID 24 (I): CB 38.887 38.887 39.733 -0.846 RESID 24 (I): H 8.127 8.127 8.461 -0.334 RESID 25 (N): N 121.926 121.926 123.645 -1.719 RESID 25 (N): HA 4.717 4.717 4.807 -0.090 RESID 25 (N): C 174.775 174.775 174.739 0.036 RESID 25 (N): CA 53.316 53.316 53.167 0.149 RESID 25 (N): CB 39.252 39.252 37.476 1.776 RESID 25 (N): H 8.441 8.441 8.746 -0.305 RESID 26 (Q): N 118.882 118.882 116.006 2.876 RESID 26 (Q): HA 4.569 4.569 4.594 -0.025 RESID 26 (Q): C 175.291 175.291 173.860 1.431 RESID 26 (Q): CA 55.531 55.531 54.263 1.268 RESID 26 (Q): CB 31.943 31.943 30.884 1.059 RESID 26 (Q): H 8.206 8.206 7.670 0.536 RESID 27 (V): N 114.037 114.037 115.123 -1.086 RESID 27 (V): HA 4.849 4.849 4.466 0.383 RESID 27 (V): C 173.900 173.900 175.307 -1.407 RESID 27 (V): CA 58.943 58.943 61.373 -2.430 RESID 27 (V): CB 35.761 35.761 32.818 2.943 RESID 27 (V): H 9.411 9.411 8.188 1.223 RESID 28 (R): N 121.820 121.820 119.936 1.884 RESID 28 (R): HA 5.453 5.453 4.579 0.874 RESID 28 (R): CA 52.421 52.421 53.191 -0.770 RESID 28 (R): CB 33.438 33.438 32.595 0.843 RESID 28 (R): H 8.904 8.904 8.428 0.476 RESID 29 (P): HA 4.996 4.996 4.606 0.390 RESID 29 (P): CA 61.767 61.767 62.234 -0.467 RESID 29 (P): CB 32.078 32.078 34.054 -1.976 RESID 30 (K): N 121.343 121.343 117.317 4.026 RESID 30 (K): HA 4.202 4.202 4.554 -0.352 RESID 30 (K): C 177.557 177.557 177.228 0.329 RESID 30 (K): CA 57.645 57.645 54.966 2.679 RESID 30 (K): CB 33.858 33.858 34.698 -0.840 RESID 30 (K): H 8.479 8.479 8.057 0.422 RESID 31 (L): N 121.732 121.732 123.358 -1.626 RESID 31 (L): HA 4.066 4.066 3.995 0.071 RESID 31 (L): CA 59.993 59.993 59.075 0.918 RESID 31 (L): CB 39.677 39.677 39.532 0.145 RESID 31 (L): H 8.621 8.621 8.778 -0.157 RESID 32 (P): HA 4.135 4.135 4.244 -0.109 RESID 32 (P): CA 66.355 66.355 65.472 0.883 RESID 32 (P): CB 31.303 31.303 31.174 0.129 RESID 33 (L): N 113.389 113.389 118.833 -5.444 RESID 33 (L): HA 3.982 3.982 4.165 -0.183 RESID 33 (L): C 177.726 177.726 178.786 -1.060 RESID 33 (L): CA 55.985 55.985 56.744 -0.759 RESID 33 (L): CB 41.687 41.687 41.435 0.252 RESID 33 (L): H 6.601 6.601 7.574 -0.973 RESID 34 (L): N 121.911 121.911 120.691 1.220 RESID 34 (L): HA 3.399 3.399 3.838 -0.439 RESID 34 (L): C 177.467 177.467 178.237 -0.770 RESID 34 (L): CA 58.071 58.071 58.079 -0.008 RESID 34 (L): CB 41.726 41.726 41.772 -0.046 RESID 34 (L): H 8.414 8.414 8.536 -0.122 RESID 35 (K): N 115.046 115.046 118.919 -3.873 RESID 35 (K): HA 3.807 3.807 3.980 -0.173 RESID 35 (K): C 180.207 180.207 178.831 1.376 RESID 35 (K): CA 59.830 59.830 59.246 0.584 RESID 35 (K): CB 32.193 32.193 31.858 0.335 RESID 35 (K): H 7.981 7.981 7.695 0.286 RESID 36 (I): N 120.133 120.133 119.317 0.816 RESID 36 (I): HA 3.315 3.315 3.904 -0.589 RESID 36 (I): C 176.418 176.418 177.669 -1.251 RESID 36 (I): CA 64.315 64.315 64.795 -0.480 RESID 36 (I): CB 37.373 37.373 37.964 -0.591 RESID 36 (I): H 6.749 6.749 7.442 -0.693 RESID 37 (L): N 116.871 116.871 119.792 -2.921 RESID 37 (L): HA 3.535 3.535 3.985 -0.450 RESID 37 (L): C 180.263 180.263 179.131 1.132 RESID 37 (L): CA 58.102 58.102 57.380 0.722 RESID 37 (L): CB 38.981 38.981 40.621 -1.640 RESID 37 (L): H 7.643 7.643 7.510 0.133 RESID 38 (H): N 117.736 117.736 119.076 -1.340 RESID 38 (H): HA 4.662 4.662 4.330 0.332 RESID 38 (H): C 179.936 179.936 178.103 1.833 RESID 38 (H): CA 57.124 57.124 58.949 -1.825 RESID 38 (H): CB 30.617 30.617 30.064 0.553 RESID 38 (H): H 8.939 8.939 8.801 0.138 RESID 39 (A): N 124.182 124.182 121.547 2.635 RESID 39 (A): HA 4.254 4.254 4.226 0.028 RESID 39 (A): C 178.764 178.764 178.396 0.368 RESID 39 (A): CA 54.902 54.902 54.409 0.493 RESID 39 (A): CB 17.989 17.989 18.446 -0.457 RESID 39 (A): H 7.960 7.960 8.212 -0.252 RESID 40 (A): N 118.208 118.208 118.673 -0.465 RESID 40 (A): HA 4.422 4.422 4.388 0.034 RESID 40 (A): C 176.261 176.261 177.482 -1.221 RESID 40 (A): CA 51.956 51.956 51.689 0.267 RESID 40 (A): CB 20.906 20.906 19.335 1.571 RESID 40 (A): H 7.652 7.652 7.455 0.197 RESID 41 (G): N 104.057 104.057 106.492 -2.435 RESID 41 (G): C 174.412 174.412 174.381 0.031 RESID 41 (G): CA 44.740 44.740 45.373 -0.633 RESID 41 (G): H 7.687 7.687 7.859 -0.172 RESID 42 (A): N 123.727 123.727 122.312 1.415 RESID 42 (A): HA 3.637 3.637 4.055 -0.418 RESID 42 (A): C 175.956 175.956 175.861 0.095 RESID 42 (A): CA 52.536 52.536 50.748 1.788 RESID 42 (A): CB 19.127 19.127 19.585 -0.458 RESID 42 (A): H 7.569 7.569 8.017 -0.448 RESID 43 (Q): N 117.659 117.659 118.855 -1.196 RESID 43 (Q): HA 4.379 4.379 4.882 -0.503 RESID 43 (Q): C 175.528 175.528 176.201 -0.673 RESID 43 (Q): CA 54.500 54.500 54.546 -0.046 RESID 43 (Q): CB 31.835 31.835 29.031 2.804 RESID 43 (Q): H 8.537 8.537 8.386 0.151 RESID 44 (G): N 108.246 108.246 111.740 -3.494 RESID 44 (G): C 174.073 174.073 173.057 1.016 RESID 44 (G): CA 44.500 44.500 45.559 -1.059 RESID 44 (G): H 8.545 8.545 8.377 0.168 RESID 45 (E): N 114.649 114.649 120.282 -5.633 RESID 45 (E): HA 4.610 4.610 3.580 1.030 RESID 45 (E): C 174.007 174.007 175.436 -1.429 RESID 45 (E): CA 56.851 56.851 54.776 2.075 RESID 45 (E): CB 32.797 32.797 29.846 2.951 RESID 45 (E): H 8.309 8.309 8.317 -0.008 RESID 46 (M): N 115.512 115.512 122.495 -6.983 RESID 46 (M): HA 5.060 5.060 4.527 0.533 RESID 46 (M): C 174.637 174.637 174.508 0.129 RESID 46 (M): CA 54.012 54.012 53.111 0.901 RESID 46 (M): CB 35.618 35.618 31.053 4.565 RESID 46 (M): H 6.881 6.881 7.491 -0.610 RESID 47 (F): N 119.006 119.006 115.000 4.006 RESID 47 (F): HA 5.102 5.102 4.969 0.133 RESID 47 (F): C 175.742 175.742 174.351 1.391 RESID 47 (F): CA 57.167 57.167 55.123 2.044 RESID 47 (F): CB 46.737 46.737 40.542 6.195 RESID 47 (F): H 8.618 8.618 7.748 0.870 RESID 48 (T): N 110.826 110.826 116.185 -5.359 RESID 48 (T): HA 4.979 4.979 4.505 0.474 RESID 48 (T): C 176.666 176.666 176.257 0.409 RESID 48 (T): CA 60.870 60.870 61.680 -0.810 RESID 48 (T): CB 70.941 70.941 69.998 0.943 RESID 48 (T): H 9.140 9.140 8.713 0.427 RESID 49 (V): N 121.955 121.955 122.177 -0.222 RESID 49 (V): HA 3.386 3.386 3.622 -0.236 RESID 49 (V): C 177.726 177.726 178.016 -0.290 RESID 49 (V): CA 68.091 68.091 67.436 0.656 RESID 49 (V): CB 31.332 31.332 31.213 0.119 RESID 49 (V): H 9.104 9.104 8.996 0.108 RESID 50 (K): N 118.624 118.624 116.781 1.843 RESID 50 (K): HA 3.952 3.952 4.051 -0.099 RESID 50 (K): C 180.060 180.060 178.498 1.562 RESID 50 (K): CA 60.196 60.196 59.131 1.065 RESID 50 (K): CB 32.557 32.557 31.707 0.850 RESID 50 (K): H 8.168 8.168 8.679 -0.511 RESID 51 (E): N 119.782 119.782 120.054 -0.272 RESID 51 (E): HA 4.038 4.038 4.095 -0.057 RESID 51 (E): C 178.583 178.583 178.850 -0.267 RESID 51 (E): CA 59.622 59.622 58.423 1.199 RESID 51 (E): CB 31.206 31.206 29.697 1.509 RESID 51 (E): H 7.884 7.884 7.785 0.099 RESID 52 (V): N 119.239 119.239 117.283 1.956 RESID 52 (V): HA 3.253 3.253 4.071 -0.818 RESID 52 (V): C 177.546 177.546 178.234 -0.688 RESID 52 (V): CA 67.725 67.725 66.449 1.276 RESID 52 (V): CB 31.073 31.073 31.550 -0.477 RESID 52 (V): H 8.268 8.268 8.339 -0.071 RESID 53 (M): N 114.767 114.767 117.252 -2.485 RESID 53 (M): HA 4.191 4.191 4.103 0.088 RESID 53 (M): C 178.640 178.640 177.014 1.626 RESID 53 (M): CA 57.503 57.503 58.551 -1.048 RESID 53 (M): CB 32.543 32.543 32.211 0.332 RESID 53 (M): H 8.221 8.221 8.282 -0.061 RESID 54 (H): N 118.978 118.978 121.540 -2.562 RESID 54 (H): HA 4.140 4.140 4.169 -0.029 RESID 54 (H): C 178.531 178.531 176.961 1.570 RESID 54 (H): CA 59.967 59.967 60.080 -0.113 RESID 54 (H): CB 30.180 30.180 29.083 1.097 RESID 54 (H): H 8.086 8.086 7.361 0.725 RESID 55 (Y): N 116.937 116.937 118.667 -1.730 RESID 55 (Y): HA 3.865 3.865 3.842 0.023 RESID 55 (Y): C 177.684 177.684 178.525 -0.841 RESID 55 (Y): CA 63.483 63.483 61.184 2.299 RESID 55 (Y): CB 38.826 38.826 37.444 1.382 RESID 55 (Y): H 8.466 8.466 7.555 0.911 RESID 56 (L): N 121.122 121.122 119.722 1.400 RESID 56 (L): C 178.438 178.438 179.110 -0.672 RESID 56 (L): CA 58.625 58.625 58.327 0.298 RESID 56 (L): CB 41.698 41.698 41.283 0.415 RESID 56 (L): H 8.445 8.445 8.725 -0.280 RESID 57 (G): N 105.294 105.294 106.786 -1.492 RESID 57 (G): C 175.796 175.796 175.898 -0.102 RESID 57 (G): CA 46.882 46.882 47.452 -0.570 RESID 57 (G): H 7.630 7.630 8.312 -0.682 RESID 58 (Q): N 119.080 119.080 121.578 -2.498 RESID 58 (Q): HA 3.831 3.831 4.046 -0.215 RESID 58 (Q): C 177.478 177.478 177.962 -0.484 RESID 58 (Q): CA 58.471 58.471 58.299 0.172 RESID 58 (Q): CB 28.358 28.358 28.281 0.077 RESID 58 (Q): H 7.682 7.682 7.924 -0.242 RESID 59 (Y): N 121.140 121.140 123.280 -2.140 RESID 59 (Y): HA 3.809 3.809 4.204 -0.395 RESID 59 (Y): C 176.215 176.215 177.591 -1.376 RESID 59 (Y): CA 62.349 62.349 62.230 0.119 RESID 59 (Y): CB 38.397 38.397 38.666 -0.269 RESID 59 (Y): H 8.515 8.515 8.415 0.100 RESID 60 (I): N 116.941 116.941 119.411 -2.470 RESID 60 (I): HA 3.282 3.282 3.698 -0.416 RESID 60 (I): C 177.952 177.952 178.275 -0.323 RESID 60 (I): CA 65.516 65.516 65.838 -0.322 RESID 60 (I): CB 38.334 38.334 37.979 0.355 RESID 60 (I): H 7.589 7.589 8.767 -1.178 RESID 61 (M): N 115.944 115.944 119.138 -3.194 RESID 61 (M): HA 4.511 4.511 4.429 0.082 RESID 61 (M): C 180.579 180.579 178.167 2.412 RESID 61 (M): CA 57.598 57.598 57.886 -0.288 RESID 61 (M): CB 31.334 31.334 32.071 -0.737 RESID 61 (M): H 7.736 7.736 8.062 -0.326 RESID 62 (V): N 121.027 121.027 119.911 1.116 RESID 62 (V): HA 3.835 3.835 3.677 0.158 RESID 62 (V): C 178.786 178.786 177.885 0.901 RESID 62 (V): CA 65.635 65.635 65.359 0.276 RESID 62 (V): CB 31.692 31.692 31.766 -0.074 RESID 62 (V): H 9.046 9.046 8.230 0.816 RESID 63 (K): N 116.925 116.925 118.395 -1.470 RESID 63 (K): HA 4.055 4.055 3.978 0.077 RESID 63 (K): C 174.784 174.784 175.924 -1.140 RESID 63 (K): CA 55.877 55.877 56.711 -0.834 RESID 63 (K): CB 31.179 31.179 32.565 -1.386 RESID 63 (K): H 7.835 7.835 8.162 -0.327 RESID 64 (Q): N 115.390 115.390 114.240 1.150 RESID 64 (Q): HA 3.652 3.652 3.715 -0.063 RESID 64 (Q): C 175.550 175.550 175.681 -0.131 RESID 64 (Q): CA 56.698 56.698 56.881 -0.183 RESID 64 (Q): CB 26.101 26.101 25.351 0.750 RESID 64 (Q): H 7.664 7.664 8.042 -0.378 RESID 65 (L): N 115.745 115.745 117.014 -1.269 RESID 65 (L): HA 4.443 4.443 4.234 0.209 RESID 65 (L): C 175.979 175.979 176.758 -0.779 RESID 65 (L): CA 54.475 54.475 54.651 -0.176 RESID 65 (L): CB 41.665 41.665 42.159 -0.494 RESID 65 (L): H 8.060 8.060 7.464 0.596 RESID 66 (Y): N 113.559 113.559 115.147 -1.588 RESID 66 (Y): HA 5.270 5.270 4.640 0.630 RESID 66 (Y): C 174.107 174.107 175.622 -1.515 RESID 66 (Y): CA 54.569 54.569 54.752 -0.183 RESID 66 (Y): CB 39.535 39.535 39.027 0.508 RESID 66 (Y): H 6.881 6.881 6.791 0.090 RESID 67 (D): N 122.377 122.377 120.705 1.672 RESID 67 (D): HA 4.428 4.428 4.807 -0.379 RESID 67 (D): C 176.779 176.779 177.166 -0.387 RESID 67 (D): CA 53.867 53.867 54.387 -0.520 RESID 67 (D): CB 43.117 43.117 43.148 -0.031 RESID 67 (D): H 8.311 8.311 8.096 0.215 RESID 68 (Q): N 123.286 123.286 123.618 -0.332 RESID 68 (Q): HA 3.891 3.891 4.172 -0.281 RESID 68 (Q): C 177.122 177.122 177.486 -0.364 RESID 68 (Q): CA 58.767 58.767 58.508 0.258 RESID 68 (Q): CB 28.883 28.883 28.652 0.231 RESID 68 (Q): H 8.564 8.564 8.827 -0.263 RESID 69 (Q): N 115.517 115.517 115.669 -0.152 RESID 69 (Q): HA 4.338 4.338 4.356 -0.018 RESID 69 (Q): C 176.272 176.272 175.860 0.412 RESID 69 (Q): CA 56.914 56.914 56.173 0.741 RESID 69 (Q): CB 29.828 29.828 29.920 -0.092 RESID 69 (Q): H 8.365 8.365 8.640 -0.275 RESID 70 (E): N 122.421 122.421 117.894 4.527 RESID 70 (E): HA 4.472 4.472 4.642 -0.170 RESID 70 (E): C 175.832 175.832 176.246 -0.414 RESID 70 (E): CA 54.974 54.974 55.444 -0.470 RESID 70 (E): CB 29.537 29.537 30.013 -0.476 RESID 70 (E): H 8.227 8.227 7.725 0.502 RESID 71 (Q): N 119.320 119.320 122.992 -3.672 RESID 71 (Q): HA 4.436 4.436 3.938 0.498 RESID 71 (Q): C 174.308 174.308 176.672 -2.364 RESID 71 (Q): CA 59.391 59.391 58.175 1.216 RESID 71 (Q): CB 28.075 28.075 28.225 -0.150 RESID 71 (Q): H 8.209 8.209 8.865 -0.656 RESID 72 (H): N 109.930 109.930 115.438 -5.508 RESID 72 (H): HA 4.193 4.193 4.401 -0.208 RESID 72 (H): C 173.866 173.866 174.462 -0.596 RESID 72 (H): CA 56.032 56.032 56.886 -0.854 RESID 72 (H): CB 31.037 31.037 29.756 1.280 RESID 72 (H): H 7.392 7.392 8.170 -0.778 RESID 73 (M): N 119.471 119.471 120.007 -0.536 RESID 73 (M): HA 4.592 4.592 4.328 0.264 RESID 73 (M): C 174.242 174.242 173.908 0.334 RESID 73 (M): CA 52.955 52.955 53.930 -0.975 RESID 73 (M): CB 31.351 31.351 34.545 -3.194 RESID 73 (M): H 7.693 7.693 7.722 -0.029 RESID 74 (V): N 122.811 122.811 125.589 -2.778 RESID 74 (V): HA 3.925 3.925 4.067 -0.142 RESID 74 (V): C 174.851 174.851 173.647 1.204 RESID 74 (V): CA 61.355 61.355 60.732 0.623 RESID 74 (V): CB 32.479 32.479 33.651 -1.172 RESID 74 (V): H 8.444 8.444 8.587 -0.143 RESID 75 (Y): N 125.895 125.895 125.419 0.476 RESID 75 (Y): HA 4.766 4.766 4.907 -0.141 RESID 75 (Y): C 174.923 174.923 175.896 -0.973 RESID 75 (Y): CA 57.567 57.567 57.448 0.119 RESID 75 (Y): CB 38.494 38.494 40.757 -2.263 RESID 75 (Y): H 8.253 8.253 8.316 -0.063 RESID 76 (C): N 116.829 116.829 117.734 -0.905 RESID 76 (C): HA 4.748 4.748 4.670 0.078 RESID 76 (C): C 174.231 174.231 174.258 -0.027 RESID 76 (C): CA 55.950 55.950 58.688 -2.737 RESID 76 (C): CB 29.488 29.488 30.758 -1.270 RESID 76 (C): H 8.269 8.269 8.999 -0.730 RESID 77 (G): N 111.816 111.816 108.933 2.883 RESID 77 (G): C 174.662 174.662 175.475 -0.813 RESID 77 (G): CA 47.002 47.002 46.623 0.379 RESID 77 (G): H 8.506 8.506 8.290 0.216 RESID 78 (G): N 113.070 113.070 115.220 -2.150 RESID 78 (G): C 172.811 172.811 173.983 -1.172 RESID 78 (G): CA 45.562 45.562 44.980 0.582 RESID 78 (G): H 8.893 8.893 9.191 -0.298 RESID 79 (D): N 119.638 119.638 119.868 -0.230 RESID 79 (D): HA 4.889 4.889 4.870 0.019 RESID 79 (D): C 176.302 176.302 177.081 -0.779 RESID 79 (D): CA 52.930 52.930 53.088 -0.158 RESID 79 (D): CB 47.082 47.082 42.926 4.156 RESID 79 (D): H 7.797 7.797 7.825 -0.028 RESID 80 (L): N 128.693 128.693 125.883 2.810 RESID 80 (L): HA 4.074 4.074 4.165 -0.091 RESID 80 (L): C 179.059 179.059 178.250 0.809 RESID 80 (L): CA 58.408 58.408 57.741 0.667 RESID 80 (L): CB 42.289 42.289 42.268 0.021 RESID 80 (L): H 8.587 8.587 8.824 -0.237 RESID 81 (L): N 118.808 118.808 120.327 -1.519 RESID 81 (L): HA 3.871 3.871 3.959 -0.088 RESID 81 (L): C 178.542 178.542 178.103 0.439 RESID 81 (L): CA 58.456 58.456 57.916 0.540 RESID 81 (L): CB 42.517 42.517 41.539 0.978 RESID 81 (L): H 9.987 9.987 9.211 0.776 RESID 82 (G): N 105.718 105.718 106.426 -0.708 RESID 82 (G): C 176.907 176.907 175.941 0.966 RESID 82 (G): CA 47.887 47.887 47.200 0.687 RESID 82 (G): H 7.572 7.572 7.860 -0.288 RESID 83 (E): N 121.784 121.784 122.255 -0.471 RESID 83 (E): HA 3.988 3.988 4.116 -0.128 RESID 83 (E): C 179.215 179.215 178.578 0.637 RESID 83 (E): CA 58.838 58.838 58.659 0.179 RESID 83 (E): CB 29.385 29.385 29.446 -0.061 RESID 83 (E): H 7.531 7.531 7.978 -0.447 RESID 84 (L): N 118.571 118.571 119.827 -1.256 RESID 84 (L): HA 4.035 4.035 4.073 -0.038 RESID 84 (L): C 178.842 178.842 178.085 0.757 RESID 84 (L): CA 57.207 57.207 57.421 -0.214 RESID 84 (L): CB 42.255 42.255 42.140 0.115 RESID 84 (L): H 7.726 7.726 7.785 -0.059 RESID 85 (L): N 115.231 115.231 114.591 0.640 RESID 85 (L): HA 3.819 3.819 4.169 -0.350 RESID 85 (L): C 177.773 177.773 177.426 0.347 RESID 85 (L): CA 55.997 55.997 55.256 0.741 RESID 85 (L): CB 43.697 43.697 42.602 1.095 RESID 85 (L): H 8.098 8.098 8.062 0.036 RESID 86 (G): N 107.700 107.700 106.123 1.577 RESID 86 (G): C 174.143 174.143 174.346 -0.203 RESID 86 (G): CA 46.221 46.221 45.629 0.592 RESID 86 (G): H 7.993 7.993 8.133 -0.140 RESID 87 (R): N 113.457 113.457 119.592 -6.135 RESID 87 (R): HA 4.655 4.655 4.667 -0.012 RESID 87 (R): C 174.720 174.720 175.509 -0.789 RESID 87 (R): CA 54.040 54.040 55.269 -1.229 RESID 87 (R): CB 34.139 34.139 33.002 1.137 RESID 87 (R): H 7.420 7.420 7.507 -0.087 RESID 88 (Q): N 116.390 116.390 121.330 -4.940 RESID 88 (Q): HA 4.074 4.074 4.509 -0.435 RESID 88 (Q): C 175.946 175.946 174.769 1.177 RESID 88 (Q): CA 56.932 56.932 56.331 0.601 RESID 88 (Q): CB 29.695 29.695 29.603 0.092 RESID 88 (Q): H 8.680 8.680 8.902 -0.222 RESID 89 (S): N 110.868 110.868 112.486 -1.618 RESID 89 (S): HA 5.434 5.434 5.487 -0.053 RESID 89 (S): C 173.062 173.062 172.974 0.088 RESID 89 (S): CA 56.819 56.819 56.975 -0.156 RESID 89 (S): CB 66.322 66.322 66.000 0.322 RESID 89 (S): H 7.643 7.643 7.734 -0.091 RESID 90 (F): N 115.543 115.543 117.553 -2.010 RESID 90 (F): HA 4.696 4.696 5.020 -0.324 RESID 90 (F): C 170.352 170.352 172.701 -2.349 RESID 90 (F): CA 57.382 57.382 57.156 0.226 RESID 90 (F): CB 40.007 40.007 41.324 -1.317 RESID 90 (F): H 8.563 8.563 8.831 -0.268 RESID 91 (S): N 113.760 113.760 113.386 0.374 RESID 91 (S): HA 5.360 5.360 4.949 0.411 RESID 91 (S): CA 54.621 54.621 56.532 -1.911 RESID 91 (S): CB 65.235 65.235 66.932 -1.697 RESID 91 (S): H 8.971 8.971 8.278 0.693 RESID 92 (V): HA 3.897 3.897 3.953 -0.056 RESID 92 (V): CA 64.112 64.112 64.743 -0.631 RESID 92 (V): CB 31.017 31.017 32.192 -1.175 RESID 93 (K): N 116.633 116.633 118.403 -1.770 RESID 93 (K): HA 3.965 3.965 4.336 -0.371 RESID 93 (K): C 177.088 177.088 176.856 0.232 RESID 93 (K): CA 57.231 57.231 56.957 0.274 RESID 93 (K): CB 32.007 32.007 33.285 -1.278 RESID 93 (K): H 8.072 8.072 7.652 0.420 RESID 94 (D): N 115.257 115.257 121.024 -5.767 RESID 94 (D): HA 4.975 4.975 5.192 -0.217 RESID 94 (D): CA 51.255 51.255 50.910 0.345 RESID 94 (D): CB 41.242 41.242 41.666 -0.424 RESID 94 (D): H 7.449 7.449 8.026 -0.577 RESID 95 (P): HA 4.427 4.427 4.654 -0.227 RESID 95 (P): CA 63.352 63.352 63.639 -0.287 RESID 95 (P): CB 32.055 32.055 32.343 -0.288 RESID 96 (S): N 118.817 118.817 117.656 1.161 RESID 96 (S): HA 4.222 4.222 4.268 -0.046 RESID 96 (S): CA 64.292 64.292 64.336 -0.044 RESID 96 (S): CB 61.726 61.726 60.933 0.793 RESID 96 (S): H 8.060 8.060 8.208 -0.148 RESID 97 (P): HA 4.351 4.351 4.253 0.098 RESID 97 (P): CA 65.764 65.764 65.052 0.712 RESID 97 (P): CB 31.316 31.316 31.366 -0.050 RESID 98 (L): N 117.964 117.964 120.510 -2.546 RESID 98 (L): HA 3.628 3.628 3.899 -0.271 RESID 98 (L): CA 57.147 57.147 57.971 -0.824 RESID 98 (L): CB 41.472 41.472 41.545 -0.073 RESID 98 (L): H 7.127 7.127 7.801 -0.674 RESID 99 (Y): N 118.182 118.182 116.410 1.772 RESID 99 (Y): HA 4.160 4.160 4.117 0.043 RESID 99 (Y): C 178.914 178.914 178.229 0.685 RESID 99 (Y): CA 60.912 60.912 61.371 -0.459 RESID 99 (Y): CB 36.928 36.928 37.614 -0.686 RESID 99 (Y): H 7.594 7.594 7.488 0.106 RESID 100 (D): N 119.704 119.704 120.023 -0.319 RESID 100 (D): HA 4.322 4.322 4.355 -0.033 RESID 100 (D): C 177.737 177.737 178.263 -0.526 RESID 100 (D): CA 57.639 57.639 57.279 0.360 RESID 100 (D): CB 40.893 40.893 40.923 -0.030 RESID 100 (D): H 8.262 8.262 8.426 -0.164 RESID 101 (M): N 118.844 118.844 118.555 0.289 RESID 101 (M): HA 3.974 3.974 4.208 -0.234 RESID 101 (M): C 180.080 180.080 176.888 3.192 RESID 101 (M): CA 59.109 59.109 58.440 0.669 RESID 101 (M): CB 31.566 31.566 32.750 -1.184 RESID 101 (M): H 7.276 7.276 7.551 -0.275 RESID 102 (L): N 121.869 121.869 117.573 4.296 RESID 102 (L): HA 3.702 3.702 4.326 -0.624 RESID 102 (L): C 178.566 178.566 178.622 -0.056 RESID 102 (L): CA 58.646 58.646 56.251 2.395 RESID 102 (L): CB 41.243 41.243 42.189 -0.946 RESID 102 (L): H 8.497 8.497 7.858 0.639 RESID 103 (R): N 117.292 117.292 119.107 -1.815 RESID 103 (R): HA 3.960 3.960 4.387 -0.427 RESID 103 (R): C 178.818 178.818 177.409 1.409 RESID 103 (R): CA 59.269 59.269 57.624 1.645 RESID 103 (R): CB 30.031 30.031 29.286 0.745 RESID 103 (R): H 7.902 7.902 8.452 -0.550 RESID 104 (K): N 114.385 114.385 117.446 -3.061 RESID 104 (K): HA 4.230 4.230 4.084 0.146 RESID 104 (K): C 177.556 177.556 177.605 -0.049 RESID 104 (K): CA 57.648 57.648 58.107 -0.459 RESID 104 (K): CB 34.160 34.160 32.059 2.101 RESID 104 (K): H 7.176 7.176 7.887 -0.711 RESID 105 (N): N 114.310 114.310 117.591 -3.281 RESID 105 (N): HA 4.748 4.748 4.649 0.099 RESID 105 (N): C 172.822 172.822 175.333 -2.511 RESID 105 (N): CA 54.721 54.721 54.891 -0.170 RESID 105 (N): CB 42.360 42.360 40.578 1.782 RESID 105 (N): H 7.669 7.669 7.904 -0.235 RESID 106 (L): N 118.690 118.690 117.671 1.019 RESID 106 (L): HA 4.740 4.740 4.856 -0.116 RESID 106 (L): C 175.658 175.658 175.738 -0.080 RESID 106 (L): CA 54.270 54.270 54.040 0.230 RESID 106 (L): CB 43.390 43.390 44.456 -1.066 RESID 106 (L): H 7.464 7.464 7.973 -0.509 RESID 107 (V): N 122.918 122.918 123.493 -0.575 RESID 107 (V): HA 4.195 4.195 4.218 -0.023 RESID 107 (V): C 176.054 176.054 176.291 -0.237 RESID 107 (V): CA 62.107 62.107 63.557 -1.450 RESID 107 (V): CB 33.327 33.327 32.051 1.276 RESID 107 (V): H 8.201 8.201 8.502 -0.301 RESID 108 (T): N 121.137 121.137 120.792 0.345 RESID 108 (T): HA 4.333 4.333 4.529 -0.196 RESID 108 (T): C 174.216 174.216 173.604 0.612 RESID 108 (T): CA 62.534 62.534 61.026 1.508 RESID 108 (T): CB 69.689 69.689 69.554 0.135 RESID 108 (T): H 8.532 8.532 8.116 0.416 RESID 109 (L): N 125.668 125.668 123.212 2.456 RESID 109 (L): HA 4.356 4.356 4.437 -0.081 RESID 109 (L): C 176.523 176.523 175.118 1.405 RESID 109 (L): CA 54.909 54.909 55.238 -0.329 RESID 109 (L): CB 42.289 42.289 42.638 -0.349 RESID 109 (L): H 8.322 8.322 8.398 -0.076 RESID 110 (A): N 125.196 125.196 123.736 1.460 RESID 110 (A): HA 4.365 4.365 3.972 0.393 RESID 110 (A): C 176.847 176.847 176.330 0.517 RESID 110 (A): CA 52.445 52.445 51.163 1.282 RESID 110 (A): CB 19.617 19.617 19.984 -0.367 RESID 110 (A): H 8.265 8.265 7.933 0.332 N HA C CA CB H RESID 25 (N): -1.719 -0.090 0.036 0.149 1.776 -0.305 RESID 26 (Q): 2.876 -0.025 1.431 1.268 1.059 0.536 RESID 27 (V): -1.086 0.383 -1.407 -2.430 2.943 1.223 RESID 28 (R): 1.884 0.874 ----- -0.770 0.843 0.476 RESID 29 (P): ----- 0.390 ----- -0.467 -1.976 ----- RESID 30 (K): 4.026 -0.352 0.329 2.679 -0.840 0.422 RESID 31 (L): -1.626 0.071 ----- 0.918 0.145 -0.157 RESID 32 (P): ----- -0.109 ----- 0.883 0.129 ----- RESID 33 (L): -5.444 -0.183 -1.060 -0.759 0.252 -0.973 RESID 34 (L): 1.220 -0.439 -0.770 -0.008 -0.046 -0.122 RESID 35 (K): -3.873 -0.173 1.376 0.584 0.335 0.286 RESID 36 (I): 0.816 -0.589 -1.251 -0.480 -0.591 -0.693 RESID 37 (L): -2.921 -0.450 1.132 0.722 -1.640 0.133 RESID 38 (H): -1.340 0.332 1.833 -1.825 0.553 0.138 RESID 39 (A): 2.635 0.028 0.368 0.493 -0.457 -0.252 RESID 40 (A): -0.465 0.034 -1.221 0.267 1.571 0.197 RESID 41 (G): -2.435 ----- 0.031 -0.633 ----- -0.172 RESID 42 (A): 1.415 -0.418 0.095 1.788 -0.458 -0.448 RESID 43 (Q): -1.196 -0.503 -0.673 -0.046 2.804 0.151 RESID 44 (G): -3.494 ----- 1.016 -1.059 ----- 0.168 RESID 45 (E): -5.633 1.030 -1.429 2.075 2.951 -0.008 RESID 46 (M): -6.983 0.533 0.129 0.901 4.565 -0.610 RESID 47 (F): 4.006 0.133 1.391 2.044 6.195 0.870 RESID 48 (T): -5.359 0.474 0.409 -0.810 0.943 0.427 RESID 49 (V): -0.222 -0.236 -0.290 0.656 0.119 0.108 RESID 50 (K): 1.843 -0.099 1.562 1.065 0.850 -0.511 RESID 51 (E): -0.272 -0.057 -0.267 1.199 1.509 0.099 RESID 52 (V): 1.956 -0.818 -0.688 1.276 -0.477 -0.071 RESID 53 (M): -2.485 0.088 1.626 -1.048 0.332 -0.061 RESID 54 (H): -2.562 -0.029 1.570 -0.113 1.097 0.725 RESID 55 (Y): -1.730 0.023 -0.841 2.299 1.382 0.911 RESID 56 (L): 1.400 ----- -0.672 0.298 0.415 -0.280 RESID 57 (G): -1.492 ----- -0.102 -0.570 ----- -0.682 RESID 58 (Q): -2.498 -0.215 -0.484 0.172 0.077 -0.242 RESID 59 (Y): -2.140 -0.395 -1.376 0.119 -0.269 0.100 RESID 60 (I): -2.470 -0.416 -0.323 -0.322 0.355 -1.178 RESID 61 (M): -3.194 0.082 2.412 -0.288 -0.737 -0.326 RESID 62 (V): 1.116 0.158 0.901 0.276 -0.074 0.816 RESID 63 (K): -1.470 0.077 -1.140 -0.834 -1.386 -0.327 RESID 64 (Q): 1.150 -0.063 -0.131 -0.183 0.750 -0.378 RESID 65 (L): -1.269 0.209 -0.779 -0.176 -0.494 0.596 RESID 66 (Y): -1.588 0.630 -1.515 -0.183 0.508 0.090 RESID 67 (D): 1.672 -0.379 -0.387 -0.520 -0.031 0.215 RESID 68 (Q): -0.332 -0.281 -0.364 0.258 0.231 -0.263 RESID 69 (Q): -0.152 -0.018 0.412 0.741 -0.092 -0.275 RESID 70 (E): 4.527 -0.170 -0.414 -0.470 -0.476 0.502 RESID 71 (Q): -3.672 0.498 -2.364 1.216 -0.150 -0.656 RESID 72 (H): -5.508 -0.208 -0.596 -0.854 1.280 -0.778 RESID 73 (M): -0.536 0.264 0.334 -0.975 -3.194 -0.029 RESID 74 (V): -2.778 -0.142 1.204 0.623 -1.172 -0.143 RESID 75 (Y): 0.476 -0.141 -0.973 0.119 -2.263 -0.063 RESID 76 (C): -0.905 0.078 -0.027 -2.737 -1.270 -0.730 RESID 77 (G): 2.883 ----- -0.813 0.379 ----- 0.216 RESID 78 (G): -2.150 ----- -1.172 0.582 ----- -0.298 RESID 79 (D): -0.230 0.019 -0.779 -0.158 4.156 -0.028 RESID 80 (L): 2.810 -0.091 0.809 0.667 0.021 -0.237 RESID 81 (L): -1.519 -0.088 0.439 0.540 0.978 0.776 RESID 82 (G): -0.708 ----- 0.966 0.687 ----- -0.288 RESID 83 (E): -0.471 -0.128 0.637 0.179 -0.061 -0.447 RESID 84 (L): -1.256 -0.038 0.757 -0.214 0.115 -0.059 RESID 85 (L): 0.640 -0.350 0.347 0.741 1.095 0.036 RESID 86 (G): 1.577 ----- -0.203 0.592 ----- -0.140 RESID 87 (R): -6.135 -0.012 -0.789 -1.229 1.137 -0.087 RESID 88 (Q): -4.940 -0.435 1.177 0.601 0.092 -0.222 RESID 89 (S): -1.618 -0.053 0.088 -0.156 0.322 -0.091 RESID 90 (F): -2.010 -0.324 -2.349 0.226 -1.317 -0.268 RESID 91 (S): 0.374 0.411 ----- -1.911 -1.697 0.693 RESID 92 (V): ----- -0.056 ----- -0.631 -1.175 ----- RESID 93 (K): -1.770 -0.371 0.232 0.274 -1.278 0.420 RESID 94 (D): -5.767 -0.217 ----- 0.345 -0.424 -0.577 RESID 95 (P): ----- -0.227 ----- -0.287 -0.288 ----- RESID 96 (S): 1.161 -0.046 ----- -0.044 0.793 -0.148 RESID 97 (P): ----- 0.098 ----- 0.712 -0.050 ----- RESID 98 (L): -2.546 -0.271 ----- -0.824 -0.073 -0.674 RESID 99 (Y): 1.772 0.043 0.685 -0.459 -0.686 0.106 RESID 100 (D): -0.319 -0.033 -0.526 0.360 -0.030 -0.164 RESID 101 (M): 0.289 -0.234 3.192 0.669 -1.184 -0.275 RESID 102 (L): 4.296 -0.624 -0.056 2.395 -0.946 0.639 RESID 103 (R): -1.815 -0.427 1.409 1.645 0.745 -0.550 RESID 104 (K): -3.061 0.146 -0.049 -0.459 2.101 -0.711 RESID 105 (N): -3.281 0.099 -2.511 -0.170 1.782 -0.235 RESID 106 (L): 1.019 -0.116 -0.080 0.230 -1.066 -0.509 RESID 107 (V): -0.575 -0.023 -0.237 -1.450 1.276 -0.301 RESID 108 (T): 0.345 -0.196 0.612 1.508 0.135 0.416 RESID 109 (L): 2.456 -0.081 1.405 -0.329 -0.349 -0.076 RESID 110 (A): 1.460 0.393 0.517 1.282 -0.367 0.332 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 82 Average Difference: 0.785 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 93 Average Difference: -0.001 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 76 Average Difference: -0.023 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 87 Average Difference: -0.151 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 80 Average Difference: -0.260 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 82 Average Difference: 0.056 +/- 0.461 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.311 2.458 RESID 24 (I): HA 4.149 4.149 4.465 -0.316 RESID 24 (I): C 175.650 175.650 176.234 -0.584 RESID 24 (I): CA 61.085 61.085 59.252 1.833 RESID 24 (I): CB 38.887 38.887 40.093 -1.206 RESID 24 (I): H 8.127 8.127 7.702 0.425 RESID 25 (N): N 121.926 121.926 121.097 0.829 RESID 25 (N): HA 4.717 4.717 4.706 0.011 RESID 25 (N): C 174.775 174.775 174.448 0.327 RESID 25 (N): CA 53.316 53.316 53.661 -0.345 RESID 25 (N): CB 39.252 39.252 38.310 0.942 RESID 25 (N): H 8.441 8.441 8.626 -0.185 RESID 26 (Q): N 118.882 118.882 116.565 2.317 RESID 26 (Q): HA 4.569 4.569 4.609 -0.040 RESID 26 (Q): C 175.291 175.291 175.056 0.235 RESID 26 (Q): CA 55.531 55.531 53.528 2.003 RESID 26 (Q): CB 31.943 31.943 31.385 0.558 RESID 26 (Q): H 8.206 8.206 7.629 0.577 RESID 27 (V): N 114.037 114.037 115.741 -1.704 RESID 27 (V): HA 4.849 4.849 4.180 0.669 RESID 27 (V): C 173.900 173.900 175.172 -1.272 RESID 27 (V): CA 58.943 58.943 60.294 -1.351 RESID 27 (V): CB 35.761 35.761 32.765 2.996 RESID 27 (V): H 9.411 9.411 7.953 1.458 RESID 28 (R): N 121.820 121.820 120.615 1.205 RESID 28 (R): HA 5.453 5.453 4.648 0.805 RESID 28 (R): CA 52.421 52.421 54.192 -1.771 RESID 28 (R): CB 33.438 33.438 32.191 1.247 RESID 28 (R): H 8.904 8.904 8.438 0.466 RESID 29 (P): HA 4.996 4.996 4.630 0.366 RESID 29 (P): CA 61.767 61.767 62.121 -0.354 RESID 29 (P): CB 32.078 32.078 34.182 -2.104 RESID 30 (K): N 121.343 121.343 119.196 2.147 RESID 30 (K): HA 4.202 4.202 4.468 -0.266 RESID 30 (K): C 177.557 177.557 177.866 -0.309 RESID 30 (K): CA 57.645 57.645 55.103 2.542 RESID 30 (K): CB 33.858 33.858 34.189 -0.331 RESID 30 (K): H 8.479 8.479 8.146 0.333 RESID 31 (L): N 121.732 121.732 125.047 -3.315 RESID 31 (L): HA 4.066 4.066 4.089 -0.023 RESID 31 (L): CA 59.993 59.993 59.094 0.899 RESID 31 (L): CB 39.677 39.677 39.878 -0.201 RESID 31 (L): H 8.621 8.621 8.846 -0.225 RESID 32 (P): HA 4.135 4.135 4.292 -0.157 RESID 32 (P): CA 66.355 66.355 65.707 0.648 RESID 32 (P): CB 31.303 31.303 31.209 0.094 RESID 33 (L): N 113.389 113.389 118.676 -5.287 RESID 33 (L): HA 3.982 3.982 4.178 -0.196 RESID 33 (L): C 177.726 177.726 178.561 -0.835 RESID 33 (L): CA 55.985 55.985 57.422 -1.437 RESID 33 (L): CB 41.687 41.687 41.848 -0.161 RESID 33 (L): H 6.601 6.601 7.655 -1.054 RESID 34 (L): N 121.911 121.911 121.012 0.899 RESID 34 (L): HA 3.399 3.399 3.783 -0.384 RESID 34 (L): C 177.467 177.467 178.357 -0.890 RESID 34 (L): CA 58.071 58.071 58.406 -0.335 RESID 34 (L): CB 41.726 41.726 41.641 0.085 RESID 34 (L): H 8.414 8.414 8.544 -0.130 RESID 35 (K): N 115.046 115.046 118.744 -3.698 RESID 35 (K): HA 3.807 3.807 3.990 -0.183 RESID 35 (K): C 180.207 180.207 178.700 1.507 RESID 35 (K): CA 59.830 59.830 59.480 0.350 RESID 35 (K): CB 32.193 32.193 31.870 0.323 RESID 35 (K): H 7.981 7.981 8.108 -0.127 RESID 36 (I): N 120.133 120.133 118.884 1.249 RESID 36 (I): HA 3.315 3.315 3.942 -0.627 RESID 36 (I): C 176.418 176.418 177.781 -1.363 RESID 36 (I): CA 64.315 64.315 64.314 0.001 RESID 36 (I): CB 37.373 37.373 36.860 0.513 RESID 36 (I): H 6.749 6.749 7.406 -0.657 RESID 37 (L): N 116.871 116.871 118.466 -1.595 RESID 37 (L): HA 3.535 3.535 4.059 -0.524 RESID 37 (L): C 180.263 180.263 179.398 0.865 RESID 37 (L): CA 58.102 58.102 57.325 0.777 RESID 37 (L): CB 38.981 38.981 40.691 -1.710 RESID 37 (L): H 7.643 7.643 7.568 0.075 RESID 38 (H): N 117.736 117.736 119.372 -1.636 RESID 38 (H): HA 4.662 4.662 4.285 0.377 RESID 38 (H): C 179.936 179.936 177.817 2.119 RESID 38 (H): CA 57.124 57.124 59.309 -2.185 RESID 38 (H): CB 30.617 30.617 30.405 0.212 RESID 38 (H): H 8.939 8.939 8.885 0.054 RESID 39 (A): N 124.182 124.182 120.932 3.250 RESID 39 (A): HA 4.254 4.254 4.179 0.075 RESID 39 (A): C 178.764 178.764 177.869 0.895 RESID 39 (A): CA 54.902 54.902 54.262 0.640 RESID 39 (A): CB 17.989 17.989 18.701 -0.712 RESID 39 (A): H 7.960 7.960 8.125 -0.165 RESID 40 (A): N 118.208 118.208 119.066 -0.858 RESID 40 (A): HA 4.422 4.422 4.429 -0.007 RESID 40 (A): C 176.261 176.261 177.202 -0.941 RESID 40 (A): CA 51.956 51.956 50.938 1.018 RESID 40 (A): CB 20.906 20.906 19.825 1.081 RESID 40 (A): H 7.652 7.652 7.413 0.239 RESID 41 (G): N 104.057 104.057 106.965 -2.908 RESID 41 (G): C 174.412 174.412 174.412 0.000 RESID 41 (G): CA 44.740 44.740 45.376 -0.636 RESID 41 (G): H 7.687 7.687 7.881 -0.194 RESID 42 (A): N 123.727 123.727 121.692 2.035 RESID 42 (A): HA 3.637 3.637 3.705 -0.068 RESID 42 (A): C 175.956 175.956 175.157 0.799 RESID 42 (A): CA 52.536 52.536 51.570 0.966 RESID 42 (A): CB 19.127 19.127 19.748 -0.621 RESID 42 (A): H 7.569 7.569 7.565 0.004 RESID 43 (Q): N 117.659 117.659 116.838 0.821 RESID 43 (Q): HA 4.379 4.379 4.640 -0.261 RESID 43 (Q): C 175.528 175.528 176.043 -0.515 RESID 43 (Q): CA 54.500 54.500 54.606 -0.106 RESID 43 (Q): CB 31.835 31.835 29.607 2.228 RESID 43 (Q): H 8.537 8.537 8.126 0.411 RESID 44 (G): N 108.246 108.246 112.530 -4.284 RESID 44 (G): C 174.073 174.073 173.288 0.785 RESID 44 (G): CA 44.500 44.500 45.594 -1.095 RESID 44 (G): H 8.545 8.545 8.715 -0.170 RESID 45 (E): N 114.649 114.649 120.786 -6.137 RESID 45 (E): HA 4.610 4.610 3.541 1.069 RESID 45 (E): C 174.007 174.007 175.354 -1.347 RESID 45 (E): CA 56.851 56.851 54.836 2.015 RESID 45 (E): CB 32.797 32.797 30.158 2.639 RESID 45 (E): H 8.309 8.309 8.309 -0.000 RESID 46 (M): N 115.512 115.512 122.520 -7.008 RESID 46 (M): HA 5.060 5.060 4.455 0.605 RESID 46 (M): C 174.637 174.637 174.496 0.141 RESID 46 (M): CA 54.012 54.012 55.408 -1.396 RESID 46 (M): CB 35.618 35.618 31.474 4.144 RESID 46 (M): H 6.881 6.881 7.522 -0.641 RESID 47 (F): N 119.006 119.006 115.137 3.869 RESID 47 (F): HA 5.102 5.102 4.955 0.147 RESID 47 (F): C 175.742 175.742 174.093 1.649 RESID 47 (F): CA 57.167 57.167 54.924 2.243 RESID 47 (F): CB 46.737 46.737 39.964 6.774 RESID 47 (F): H 8.618 8.618 7.826 0.792 RESID 48 (T): N 110.826 110.826 115.199 -4.373 RESID 48 (T): HA 4.979 4.979 4.587 0.392 RESID 48 (T): C 176.666 176.666 176.368 0.298 RESID 48 (T): CA 60.870 60.870 62.922 -2.052 RESID 48 (T): CB 70.941 70.941 69.677 1.264 RESID 48 (T): H 9.140 9.140 8.572 0.568 RESID 49 (V): N 121.955 121.955 122.770 -0.815 RESID 49 (V): HA 3.386 3.386 3.561 -0.175 RESID 49 (V): C 177.726 177.726 177.569 0.157 RESID 49 (V): CA 68.091 68.091 67.295 0.796 RESID 49 (V): CB 31.332 31.332 31.369 -0.037 RESID 49 (V): H 9.104 9.104 8.987 0.117 RESID 50 (K): N 118.624 118.624 117.070 1.554 RESID 50 (K): HA 3.952 3.952 3.966 -0.014 RESID 50 (K): C 180.060 180.060 178.698 1.362 RESID 50 (K): CA 60.196 60.196 59.893 0.303 RESID 50 (K): CB 32.557 32.557 31.795 0.762 RESID 50 (K): H 8.168 8.168 8.569 -0.401 RESID 51 (E): N 119.782 119.782 119.525 0.257 RESID 51 (E): HA 4.038 4.038 3.938 0.100 RESID 51 (E): C 178.583 178.583 178.731 -0.148 RESID 51 (E): CA 59.622 59.622 59.106 0.516 RESID 51 (E): CB 31.206 31.206 29.739 1.467 RESID 51 (E): H 7.884 7.884 7.679 0.205 RESID 52 (V): N 119.239 119.239 117.632 1.607 RESID 52 (V): HA 3.253 3.253 4.045 -0.792 RESID 52 (V): C 177.546 177.546 177.979 -0.433 RESID 52 (V): CA 67.725 67.725 66.427 1.298 RESID 52 (V): CB 31.073 31.073 31.806 -0.733 RESID 52 (V): H 8.268 8.268 8.348 -0.080 RESID 53 (M): N 114.767 114.767 117.624 -2.857 RESID 53 (M): HA 4.191 4.191 4.106 0.085 RESID 53 (M): C 178.640 178.640 177.410 1.230 RESID 53 (M): CA 57.503 57.503 58.314 -0.811 RESID 53 (M): CB 32.543 32.543 32.278 0.265 RESID 53 (M): H 8.221 8.221 8.217 0.004 RESID 54 (H): N 118.978 118.978 122.154 -3.176 RESID 54 (H): HA 4.140 4.140 4.141 -0.001 RESID 54 (H): C 178.531 178.531 176.966 1.565 RESID 54 (H): CA 59.967 59.967 60.242 -0.275 RESID 54 (H): CB 30.180 30.180 29.259 0.921 RESID 54 (H): H 8.086 8.086 7.650 0.436 RESID 55 (Y): N 116.937 116.937 118.439 -1.502 RESID 55 (Y): HA 3.865 3.865 3.872 -0.007 RESID 55 (Y): C 177.684 177.684 178.631 -0.947 RESID 55 (Y): CA 63.483 63.483 61.310 2.173 RESID 55 (Y): CB 38.826 38.826 37.542 1.284 RESID 55 (Y): H 8.466 8.466 7.396 1.070 RESID 56 (L): N 121.122 121.122 120.127 0.995 RESID 56 (L): C 178.438 178.438 178.592 -0.154 RESID 56 (L): CA 58.625 58.625 56.978 1.647 RESID 56 (L): CB 41.698 41.698 41.742 -0.044 RESID 56 (L): H 8.445 8.445 8.590 -0.145 RESID 57 (G): N 105.294 105.294 107.334 -2.040 RESID 57 (G): C 175.796 175.796 175.678 0.118 RESID 57 (G): CA 46.882 46.882 47.399 -0.517 RESID 57 (G): H 7.630 7.630 8.378 -0.748 RESID 58 (Q): N 119.080 119.080 121.528 -2.448 RESID 58 (Q): HA 3.831 3.831 4.019 -0.188 RESID 58 (Q): C 177.478 177.478 177.884 -0.406 RESID 58 (Q): CA 58.471 58.471 58.348 0.123 RESID 58 (Q): CB 28.358 28.358 28.209 0.149 RESID 58 (Q): H 7.682 7.682 7.998 -0.316 RESID 59 (Y): N 121.140 121.140 122.898 -1.758 RESID 59 (Y): HA 3.809 3.809 4.176 -0.367 RESID 59 (Y): C 176.215 176.215 177.448 -1.233 RESID 59 (Y): CA 62.349 62.349 62.206 0.143 RESID 59 (Y): CB 38.397 38.397 38.583 -0.186 RESID 59 (Y): H 8.515 8.515 8.085 0.430 RESID 60 (I): N 116.941 116.941 119.476 -2.535 RESID 60 (I): HA 3.282 3.282 3.704 -0.422 RESID 60 (I): C 177.952 177.952 178.365 -0.413 RESID 60 (I): CA 65.516 65.516 65.932 -0.416 RESID 60 (I): CB 38.334 38.334 38.036 0.298 RESID 60 (I): H 7.589 7.589 8.537 -0.948 RESID 61 (M): N 115.944 115.944 119.291 -3.347 RESID 61 (M): HA 4.511 4.511 4.335 0.176 RESID 61 (M): C 180.579 180.579 177.955 2.624 RESID 61 (M): CA 57.598 57.598 58.772 -1.174 RESID 61 (M): CB 31.334 31.334 32.776 -1.442 RESID 61 (M): H 7.736 7.736 8.004 -0.268 RESID 62 (V): N 121.027 121.027 119.647 1.380 RESID 62 (V): HA 3.835 3.835 3.656 0.179 RESID 62 (V): C 178.786 178.786 177.723 1.063 RESID 62 (V): CA 65.635 65.635 65.406 0.229 RESID 62 (V): CB 31.692 31.692 31.866 -0.175 RESID 62 (V): H 9.046 9.046 8.303 0.743 RESID 63 (K): N 116.925 116.925 118.411 -1.486 RESID 63 (K): HA 4.055 4.055 3.986 0.069 RESID 63 (K): C 174.784 174.784 175.919 -1.135 RESID 63 (K): CA 55.877 55.877 56.826 -0.949 RESID 63 (K): CB 31.179 31.179 32.546 -1.367 RESID 63 (K): H 7.835 7.835 8.172 -0.337 RESID 64 (Q): N 115.390 115.390 114.012 1.378 RESID 64 (Q): HA 3.652 3.652 3.862 -0.210 RESID 64 (Q): C 175.550 175.550 175.385 0.165 RESID 64 (Q): CA 56.698 56.698 56.819 -0.121 RESID 64 (Q): CB 26.101 26.101 25.685 0.416 RESID 64 (Q): H 7.664 7.664 8.023 -0.359 RESID 65 (L): N 115.745 115.745 118.143 -2.398 RESID 65 (L): HA 4.443 4.443 4.358 0.085 RESID 65 (L): C 175.979 175.979 175.452 0.527 RESID 65 (L): CA 54.475 54.475 53.754 0.721 RESID 65 (L): CB 41.665 41.665 42.119 -0.454 RESID 65 (L): H 8.060 8.060 7.472 0.588 RESID 66 (Y): N 113.559 113.559 115.883 -2.324 RESID 66 (Y): HA 5.270 5.270 4.849 0.421 RESID 66 (Y): C 174.107 174.107 175.349 -1.242 RESID 66 (Y): CA 54.569 54.569 54.977 -0.408 RESID 66 (Y): CB 39.535 39.535 39.170 0.365 RESID 66 (Y): H 6.881 6.881 6.778 0.103 RESID 67 (D): N 122.377 122.377 119.855 2.522 RESID 67 (D): HA 4.428 4.428 4.733 -0.305 RESID 67 (D): C 176.779 176.779 177.327 -0.548 RESID 67 (D): CA 53.867 53.867 54.290 -0.423 RESID 67 (D): CB 43.117 43.117 43.201 -0.084 RESID 67 (D): H 8.311 8.311 8.389 -0.078 RESID 68 (Q): N 123.286 123.286 122.247 1.039 RESID 68 (Q): HA 3.891 3.891 4.223 -0.332 RESID 68 (Q): C 177.122 177.122 177.523 -0.401 RESID 68 (Q): CA 58.767 58.767 58.040 0.727 RESID 68 (Q): CB 28.883 28.883 28.668 0.215 RESID 68 (Q): H 8.564 8.564 8.770 -0.206 RESID 69 (Q): N 115.517 115.517 116.485 -0.968 RESID 69 (Q): HA 4.338 4.338 4.404 -0.066 RESID 69 (Q): C 176.272 176.272 176.181 0.091 RESID 69 (Q): CA 56.914 56.914 56.244 0.670 RESID 69 (Q): CB 29.828 29.828 30.487 -0.659 RESID 69 (Q): H 8.365 8.365 8.456 -0.091 RESID 70 (E): N 122.421 122.421 118.976 3.445 RESID 70 (E): HA 4.472 4.472 4.686 -0.214 RESID 70 (E): C 175.832 175.832 176.457 -0.625 RESID 70 (E): CA 54.974 54.974 55.316 -0.341 RESID 70 (E): CB 29.537 29.537 29.955 -0.418 RESID 70 (E): H 8.227 8.227 7.898 0.329 RESID 71 (Q): N 119.320 119.320 123.277 -3.957 RESID 71 (Q): HA 4.436 4.436 3.997 0.439 RESID 71 (Q): C 174.308 174.308 176.850 -2.542 RESID 71 (Q): CA 59.391 59.391 58.586 0.805 RESID 71 (Q): CB 28.075 28.075 28.218 -0.142 RESID 71 (Q): H 8.209 8.209 8.934 -0.725 RESID 72 (H): N 109.930 109.930 117.252 -7.322 RESID 72 (H): HA 4.193 4.193 4.342 -0.149 RESID 72 (H): C 173.866 173.866 174.687 -0.821 RESID 72 (H): CA 56.032 56.032 57.726 -1.694 RESID 72 (H): CB 31.037 31.037 29.952 1.085 RESID 72 (H): H 7.392 7.392 8.156 -0.764 RESID 73 (M): N 119.471 119.471 119.295 0.176 RESID 73 (M): HA 4.592 4.592 4.377 0.215 RESID 73 (M): C 174.242 174.242 174.043 0.199 RESID 73 (M): CA 52.955 52.955 54.176 -1.221 RESID 73 (M): CB 31.351 31.351 34.114 -2.763 RESID 73 (M): H 7.693 7.693 7.924 -0.231 RESID 74 (V): N 122.811 122.811 126.726 -3.915 RESID 74 (V): HA 3.925 3.925 4.171 -0.246 RESID 74 (V): C 174.851 174.851 173.708 1.143 RESID 74 (V): CA 61.355 61.355 60.942 0.413 RESID 74 (V): CB 32.479 32.479 33.031 -0.552 RESID 74 (V): H 8.444 8.444 8.604 -0.160 RESID 75 (Y): N 125.895 125.895 125.714 0.181 RESID 75 (Y): HA 4.766 4.766 4.912 -0.146 RESID 75 (Y): C 174.923 174.923 175.681 -0.758 RESID 75 (Y): CA 57.567 57.567 57.599 -0.032 RESID 75 (Y): CB 38.494 38.494 41.295 -2.801 RESID 75 (Y): H 8.253 8.253 8.489 -0.236 RESID 76 (C): N 116.829 116.829 118.217 -1.388 RESID 76 (C): HA 4.748 4.748 4.712 0.036 RESID 76 (C): C 174.231 174.231 174.342 -0.111 RESID 76 (C): CA 55.950 55.950 58.362 -2.412 RESID 76 (C): CB 29.488 29.488 30.802 -1.314 RESID 76 (C): H 8.269 8.269 9.032 -0.763 RESID 77 (G): N 111.816 111.816 108.902 2.914 RESID 77 (G): C 174.662 174.662 175.469 -0.807 RESID 77 (G): CA 47.002 47.002 46.588 0.414 RESID 77 (G): H 8.506 8.506 8.279 0.227 RESID 78 (G): N 113.070 113.070 115.204 -2.134 RESID 78 (G): C 172.811 172.811 174.077 -1.266 RESID 78 (G): CA 45.562 45.562 44.971 0.591 RESID 78 (G): H 8.893 8.893 9.198 -0.305 RESID 79 (D): N 119.638 119.638 120.317 -0.679 RESID 79 (D): HA 4.889 4.889 4.826 0.063 RESID 79 (D): C 176.302 176.302 176.828 -0.526 RESID 79 (D): CA 52.930 52.930 53.480 -0.550 RESID 79 (D): CB 47.082 47.082 43.156 3.926 RESID 79 (D): H 7.797 7.797 7.916 -0.119 RESID 80 (L): N 128.693 128.693 125.722 2.971 RESID 80 (L): HA 4.074 4.074 4.187 -0.113 RESID 80 (L): C 179.059 179.059 178.388 0.671 RESID 80 (L): CA 58.408 58.408 57.577 0.831 RESID 80 (L): CB 42.289 42.289 42.372 -0.083 RESID 80 (L): H 8.587 8.587 8.868 -0.281 RESID 81 (L): N 118.808 118.808 120.334 -1.526 RESID 81 (L): HA 3.871 3.871 3.979 -0.108 RESID 81 (L): C 178.542 178.542 178.040 0.502 RESID 81 (L): CA 58.456 58.456 57.723 0.733 RESID 81 (L): CB 42.517 42.517 41.506 1.011 RESID 81 (L): H 9.987 9.987 9.208 0.779 RESID 82 (G): N 105.718 105.718 106.554 -0.836 RESID 82 (G): C 176.907 176.907 175.913 0.994 RESID 82 (G): CA 47.887 47.887 47.298 0.589 RESID 82 (G): H 7.572 7.572 7.901 -0.329 RESID 83 (E): N 121.784 121.784 122.159 -0.375 RESID 83 (E): HA 3.988 3.988 4.145 -0.157 RESID 83 (E): C 179.215 179.215 178.475 0.740 RESID 83 (E): CA 58.838 58.838 58.470 0.368 RESID 83 (E): CB 29.385 29.385 29.362 0.023 RESID 83 (E): H 7.531 7.531 7.998 -0.467 RESID 84 (L): N 118.571 118.571 119.820 -1.249 RESID 84 (L): HA 4.035 4.035 4.091 -0.056 RESID 84 (L): C 178.842 178.842 178.051 0.791 RESID 84 (L): CA 57.207 57.207 57.379 -0.172 RESID 84 (L): CB 42.255 42.255 42.210 0.045 RESID 84 (L): H 7.726 7.726 7.667 0.059 RESID 85 (L): N 115.231 115.231 113.984 1.247 RESID 85 (L): HA 3.819 3.819 4.109 -0.290 RESID 85 (L): C 177.773 177.773 177.670 0.103 RESID 85 (L): CA 55.997 55.997 55.375 0.622 RESID 85 (L): CB 43.697 43.697 42.667 1.030 RESID 85 (L): H 8.098 8.098 8.062 0.036 RESID 86 (G): N 107.700 107.700 106.069 1.631 RESID 86 (G): C 174.143 174.143 174.284 -0.141 RESID 86 (G): CA 46.221 46.221 45.503 0.718 RESID 86 (G): H 7.993 7.993 8.153 -0.160 RESID 87 (R): N 113.457 113.457 119.366 -5.909 RESID 87 (R): HA 4.655 4.655 4.684 -0.029 RESID 87 (R): C 174.720 174.720 175.360 -0.640 RESID 87 (R): CA 54.040 54.040 55.307 -1.267 RESID 87 (R): CB 34.139 34.139 33.313 0.826 RESID 87 (R): H 7.420 7.420 7.526 -0.106 RESID 88 (Q): N 116.390 116.390 120.683 -4.293 RESID 88 (Q): HA 4.074 4.074 4.547 -0.473 RESID 88 (Q): C 175.946 175.946 174.796 1.150 RESID 88 (Q): CA 56.932 56.932 56.037 0.895 RESID 88 (Q): CB 29.695 29.695 30.055 -0.360 RESID 88 (Q): H 8.680 8.680 8.887 -0.207 RESID 89 (S): N 110.868 110.868 113.327 -2.459 RESID 89 (S): HA 5.434 5.434 5.417 0.017 RESID 89 (S): C 173.062 173.062 173.019 0.043 RESID 89 (S): CA 56.819 56.819 57.281 -0.462 RESID 89 (S): CB 66.322 66.322 65.979 0.343 RESID 89 (S): H 7.643 7.643 7.806 -0.163 RESID 90 (F): N 115.543 115.543 117.942 -2.399 RESID 90 (F): HA 4.696 4.696 4.880 -0.184 RESID 90 (F): C 170.352 170.352 172.529 -2.177 RESID 90 (F): CA 57.382 57.382 57.478 -0.096 RESID 90 (F): CB 40.007 40.007 40.490 -0.483 RESID 90 (F): H 8.563 8.563 8.703 -0.140 RESID 91 (S): N 113.760 113.760 113.590 0.170 RESID 91 (S): HA 5.360 5.360 5.071 0.289 RESID 91 (S): CA 54.621 54.621 56.315 -1.694 RESID 91 (S): CB 65.235 65.235 67.005 -1.770 RESID 91 (S): H 8.971 8.971 8.120 0.851 RESID 92 (V): HA 3.897 3.897 4.100 -0.203 RESID 92 (V): CA 64.112 64.112 64.714 -0.602 RESID 92 (V): CB 31.017 31.017 31.899 -0.882 RESID 93 (K): N 116.633 116.633 120.873 -4.240 RESID 93 (K): HA 3.965 3.965 4.380 -0.415 RESID 93 (K): C 177.088 177.088 176.653 0.435 RESID 93 (K): CA 57.231 57.231 57.219 0.012 RESID 93 (K): CB 32.007 32.007 33.876 -1.869 RESID 93 (K): H 8.072 8.072 7.600 0.472 RESID 94 (D): N 115.257 115.257 119.540 -4.283 RESID 94 (D): HA 4.975 4.975 5.137 -0.162 RESID 94 (D): CA 51.255 51.255 51.919 -0.664 RESID 94 (D): CB 41.242 41.242 42.080 -0.838 RESID 94 (D): H 7.449 7.449 8.091 -0.642 RESID 95 (P): HA 4.427 4.427 4.538 -0.111 RESID 95 (P): CA 63.352 63.352 63.819 -0.467 RESID 95 (P): CB 32.055 32.055 32.417 -0.362 RESID 96 (S): N 118.817 118.817 117.543 1.274 RESID 96 (S): HA 4.222 4.222 4.263 -0.041 RESID 96 (S): CA 64.292 64.292 63.731 0.561 RESID 96 (S): CB 61.726 61.726 61.223 0.503 RESID 96 (S): H 8.060 8.060 8.616 -0.556 RESID 97 (P): HA 4.351 4.351 4.239 0.112 RESID 97 (P): CA 65.764 65.764 65.623 0.141 RESID 97 (P): CB 31.316 31.316 31.395 -0.079 RESID 98 (L): N 117.964 117.964 118.612 -0.648 RESID 98 (L): HA 3.628 3.628 3.951 -0.323 RESID 98 (L): CA 57.147 57.147 58.112 -0.965 RESID 98 (L): CB 41.472 41.472 41.309 0.163 RESID 98 (L): H 7.127 7.127 7.779 -0.652 RESID 99 (Y): N 118.182 118.182 117.854 0.328 RESID 99 (Y): HA 4.160 4.160 4.040 0.120 RESID 99 (Y): C 178.914 178.914 178.123 0.791 RESID 99 (Y): CA 60.912 60.912 61.963 -1.051 RESID 99 (Y): CB 36.928 36.928 37.709 -0.781 RESID 99 (Y): H 7.594 7.594 7.652 -0.058 RESID 100 (D): N 119.704 119.704 120.021 -0.317 RESID 100 (D): HA 4.322 4.322 4.407 -0.085 RESID 100 (D): C 177.737 177.737 178.295 -0.558 RESID 100 (D): CA 57.639 57.639 56.964 0.675 RESID 100 (D): CB 40.893 40.893 40.896 -0.003 RESID 100 (D): H 8.262 8.262 8.380 -0.118 RESID 101 (M): N 118.844 118.844 118.951 -0.107 RESID 101 (M): HA 3.974 3.974 4.157 -0.183 RESID 101 (M): C 180.080 180.080 176.839 3.241 RESID 101 (M): CA 59.109 59.109 58.584 0.525 RESID 101 (M): CB 31.566 31.566 32.665 -1.099 RESID 101 (M): H 7.276 7.276 7.573 -0.297 RESID 102 (L): N 121.869 121.869 117.300 4.569 RESID 102 (L): HA 3.702 3.702 4.278 -0.576 RESID 102 (L): C 178.566 178.566 178.745 -0.179 RESID 102 (L): CA 58.646 58.646 56.781 1.865 RESID 102 (L): CB 41.243 41.243 42.313 -1.070 RESID 102 (L): H 8.497 8.497 7.917 0.580 RESID 103 (R): N 117.292 117.292 118.781 -1.489 RESID 103 (R): HA 3.960 3.960 4.135 -0.175 RESID 103 (R): C 178.818 178.818 177.778 1.040 RESID 103 (R): CA 59.269 59.269 58.358 0.911 RESID 103 (R): CB 30.031 30.031 29.429 0.602 RESID 103 (R): H 7.902 7.902 8.402 -0.500 RESID 104 (K): N 114.385 114.385 117.616 -3.231 RESID 104 (K): HA 4.230 4.230 4.211 0.019 RESID 104 (K): C 177.556 177.556 177.756 -0.200 RESID 104 (K): CA 57.648 57.648 57.962 -0.314 RESID 104 (K): CB 34.160 34.160 32.286 1.874 RESID 104 (K): H 7.176 7.176 7.894 -0.718 RESID 105 (N): N 114.310 114.310 116.959 -2.649 RESID 105 (N): HA 4.748 4.748 4.815 -0.067 RESID 105 (N): C 172.822 172.822 175.683 -2.861 RESID 105 (N): CA 54.721 54.721 53.828 0.893 RESID 105 (N): CB 42.360 42.360 40.377 1.983 RESID 105 (N): H 7.669 7.669 7.804 -0.135 RESID 106 (L): N 118.690 118.690 116.120 2.570 RESID 106 (L): HA 4.740 4.740 4.745 -0.005 RESID 106 (L): C 175.658 175.658 176.896 -1.238 RESID 106 (L): CA 54.270 54.270 53.771 0.499 RESID 106 (L): CB 43.390 43.390 43.068 0.322 RESID 106 (L): H 7.464 7.464 8.048 -0.584 RESID 107 (V): N 122.918 122.918 113.522 9.396 RESID 107 (V): HA 4.195 4.195 4.399 -0.204 RESID 107 (V): C 176.054 176.054 176.917 -0.863 RESID 107 (V): CA 62.107 62.107 61.677 0.430 RESID 107 (V): CB 33.327 33.327 32.848 0.479 RESID 107 (V): H 8.201 8.201 8.162 0.039 RESID 108 (T): N 121.137 121.137 114.678 6.459 RESID 108 (T): HA 4.333 4.333 4.015 0.318 RESID 108 (T): C 174.216 174.216 174.085 0.131 RESID 108 (T): CA 62.534 62.534 63.594 -1.060 RESID 108 (T): CB 69.689 69.689 68.753 0.936 RESID 108 (T): H 8.532 8.532 7.779 0.753 RESID 109 (L): N 125.668 125.668 122.238 3.430 RESID 109 (L): HA 4.356 4.356 4.407 -0.051 RESID 109 (L): C 176.523 176.523 176.264 0.259 RESID 109 (L): CA 54.909 54.909 55.452 -0.542 RESID 109 (L): CB 42.289 42.289 42.434 -0.145 RESID 109 (L): H 8.322 8.322 8.586 -0.264 RESID 110 (A): N 125.196 125.196 126.040 -0.844 RESID 110 (A): HA 4.365 4.365 4.798 -0.433 RESID 110 (A): C 176.847 176.847 176.078 0.769 RESID 110 (A): CA 52.445 52.445 51.982 0.463 RESID 110 (A): CB 19.617 19.617 20.910 -1.293 RESID 110 (A): H 8.265 8.265 8.279 -0.014 N HA C CA CB H RESID 25 (N): 0.829 0.011 0.327 -0.345 0.942 -0.185 RESID 26 (Q): 2.317 -0.040 0.235 2.003 0.558 0.577 RESID 27 (V): -1.704 0.669 -1.272 -1.351 2.996 1.458 RESID 28 (R): 1.205 0.805 ----- -1.771 1.247 0.466 RESID 29 (P): ----- 0.366 ----- -0.354 -2.104 ----- RESID 30 (K): 2.147 -0.266 -0.309 2.542 -0.331 0.333 RESID 31 (L): -3.315 -0.023 ----- 0.899 -0.201 -0.225 RESID 32 (P): ----- -0.157 ----- 0.648 0.094 ----- RESID 33 (L): -5.287 -0.196 -0.835 -1.437 -0.161 -1.054 RESID 34 (L): 0.899 -0.384 -0.890 -0.335 0.085 -0.130 RESID 35 (K): -3.698 -0.183 1.507 0.350 0.323 -0.127 RESID 36 (I): 1.249 -0.627 -1.363 0.001 0.513 -0.657 RESID 37 (L): -1.595 -0.524 0.865 0.777 -1.710 0.075 RESID 38 (H): -1.636 0.377 2.119 -2.185 0.212 0.054 RESID 39 (A): 3.250 0.075 0.895 0.640 -0.712 -0.165 RESID 40 (A): -0.858 -0.007 -0.941 1.018 1.081 0.239 RESID 41 (G): -2.908 ----- 0.000 -0.636 ----- -0.194 RESID 42 (A): 2.035 -0.068 0.799 0.966 -0.621 0.004 RESID 43 (Q): 0.821 -0.261 -0.515 -0.106 2.228 0.411 RESID 44 (G): -4.284 ----- 0.785 -1.095 ----- -0.170 RESID 45 (E): -6.137 1.069 -1.347 2.015 2.639 -0.000 RESID 46 (M): -7.008 0.605 0.141 -1.396 4.144 -0.641 RESID 47 (F): 3.869 0.147 1.649 2.243 6.774 0.792 RESID 48 (T): -4.373 0.392 0.298 -2.052 1.264 0.568 RESID 49 (V): -0.815 -0.175 0.157 0.796 -0.037 0.117 RESID 50 (K): 1.554 -0.014 1.362 0.303 0.762 -0.401 RESID 51 (E): 0.257 0.100 -0.148 0.516 1.467 0.205 RESID 52 (V): 1.607 -0.792 -0.433 1.298 -0.733 -0.080 RESID 53 (M): -2.857 0.085 1.230 -0.811 0.265 0.004 RESID 54 (H): -3.176 -0.001 1.565 -0.275 0.921 0.436 RESID 55 (Y): -1.502 -0.007 -0.947 2.173 1.284 1.070 RESID 56 (L): 0.995 ----- -0.154 1.647 -0.044 -0.145 RESID 57 (G): -2.040 ----- 0.118 -0.517 ----- -0.748 RESID 58 (Q): -2.448 -0.188 -0.406 0.123 0.149 -0.316 RESID 59 (Y): -1.758 -0.367 -1.233 0.143 -0.186 0.430 RESID 60 (I): -2.535 -0.422 -0.413 -0.416 0.298 -0.948 RESID 61 (M): -3.347 0.176 2.624 -1.174 -1.442 -0.268 RESID 62 (V): 1.380 0.179 1.063 0.229 -0.175 0.743 RESID 63 (K): -1.486 0.069 -1.135 -0.949 -1.367 -0.337 RESID 64 (Q): 1.378 -0.210 0.165 -0.121 0.416 -0.359 RESID 65 (L): -2.398 0.085 0.527 0.721 -0.454 0.588 RESID 66 (Y): -2.324 0.421 -1.242 -0.408 0.365 0.103 RESID 67 (D): 2.522 -0.305 -0.548 -0.423 -0.084 -0.078 RESID 68 (Q): 1.039 -0.332 -0.401 0.727 0.215 -0.206 RESID 69 (Q): -0.968 -0.066 0.091 0.670 -0.659 -0.091 RESID 70 (E): 3.445 -0.214 -0.625 -0.341 -0.418 0.329 RESID 71 (Q): -3.957 0.439 -2.542 0.805 -0.142 -0.725 RESID 72 (H): -7.322 -0.149 -0.821 -1.694 1.085 -0.764 RESID 73 (M): 0.176 0.215 0.199 -1.221 -2.763 -0.231 RESID 74 (V): -3.915 -0.246 1.143 0.413 -0.552 -0.160 RESID 75 (Y): 0.181 -0.146 -0.758 -0.032 -2.801 -0.236 RESID 76 (C): -1.388 0.036 -0.111 -2.412 -1.314 -0.763 RESID 77 (G): 2.914 ----- -0.807 0.414 ----- 0.227 RESID 78 (G): -2.134 ----- -1.266 0.591 ----- -0.305 RESID 79 (D): -0.679 0.063 -0.526 -0.550 3.926 -0.119 RESID 80 (L): 2.971 -0.113 0.671 0.831 -0.083 -0.281 RESID 81 (L): -1.526 -0.108 0.502 0.733 1.011 0.779 RESID 82 (G): -0.836 ----- 0.994 0.589 ----- -0.329 RESID 83 (E): -0.375 -0.157 0.740 0.368 0.023 -0.467 RESID 84 (L): -1.249 -0.056 0.791 -0.172 0.045 0.059 RESID 85 (L): 1.247 -0.290 0.103 0.622 1.030 0.036 RESID 86 (G): 1.631 ----- -0.141 0.718 ----- -0.160 RESID 87 (R): -5.909 -0.029 -0.640 -1.267 0.826 -0.106 RESID 88 (Q): -4.293 -0.473 1.150 0.895 -0.360 -0.207 RESID 89 (S): -2.459 0.017 0.043 -0.462 0.343 -0.163 RESID 90 (F): -2.399 -0.184 -2.177 -0.096 -0.483 -0.140 RESID 91 (S): 0.170 0.289 ----- -1.694 -1.770 0.851 RESID 92 (V): ----- -0.203 ----- -0.602 -0.882 ----- RESID 93 (K): -4.240 -0.415 0.435 0.012 -1.869 0.472 RESID 94 (D): -4.283 -0.162 ----- -0.664 -0.838 -0.642 RESID 95 (P): ----- -0.111 ----- -0.467 -0.362 ----- RESID 96 (S): 1.274 -0.041 ----- 0.561 0.503 -0.556 RESID 97 (P): ----- 0.112 ----- 0.141 -0.079 ----- RESID 98 (L): -0.648 -0.323 ----- -0.965 0.163 -0.652 RESID 99 (Y): 0.328 0.120 0.791 -1.051 -0.781 -0.058 RESID 100 (D): -0.317 -0.085 -0.558 0.675 -0.003 -0.118 RESID 101 (M): -0.107 -0.183 3.241 0.525 -1.099 -0.297 RESID 102 (L): 4.569 -0.576 -0.179 1.865 -1.070 0.580 RESID 103 (R): -1.489 -0.175 1.040 0.911 0.602 -0.500 RESID 104 (K): -3.231 0.019 -0.200 -0.314 1.874 -0.718 RESID 105 (N): -2.649 -0.067 -2.861 0.893 1.983 -0.135 RESID 106 (L): 2.570 -0.005 -1.238 0.499 0.322 -0.584 RESID 107 (V): 9.396 -0.204 -0.863 0.430 0.479 0.039 RESID 108 (T): 6.459 0.318 0.131 -1.060 0.936 0.753 RESID 109 (L): 3.430 -0.051 0.259 -0.542 -0.145 -0.264 RESID 110 (A): -0.844 -0.433 0.769 0.463 -1.293 -0.014 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 82 Average Difference: 0.660 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 93 Average Difference: -0.007 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 76 Average Difference: -0.001 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 87 Average Difference: -0.063 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 80 Average Difference: -0.188 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 82 Average Difference: 0.049 +/- 0.475 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 121.374 -0.605 RESID 24 (I): HA 4.149 4.149 4.303 -0.154 RESID 24 (I): C 175.650 175.650 175.861 -0.211 RESID 24 (I): CA 61.085 61.085 60.990 0.095 RESID 24 (I): CB 38.887 38.887 38.679 0.208 RESID 24 (I): H 8.127 8.127 8.234 -0.107 RESID 25 (N): N 121.926 121.926 123.936 -2.010 RESID 25 (N): HA 4.717 4.717 4.766 -0.049 RESID 25 (N): C 174.775 174.775 174.582 0.193 RESID 25 (N): CA 53.316 53.316 53.063 0.253 RESID 25 (N): CB 39.252 39.252 37.668 1.584 RESID 25 (N): H 8.441 8.441 8.596 -0.155 RESID 26 (Q): N 118.882 118.882 116.723 2.159 RESID 26 (Q): HA 4.569 4.569 4.567 0.002 RESID 26 (Q): C 175.291 175.291 174.119 1.172 RESID 26 (Q): CA 55.531 55.531 54.457 1.074 RESID 26 (Q): CB 31.943 31.943 30.644 1.299 RESID 26 (Q): H 8.206 8.206 7.710 0.496 RESID 27 (V): N 114.037 114.037 115.559 -1.522 RESID 27 (V): HA 4.849 4.849 4.313 0.536 RESID 27 (V): C 173.900 173.900 175.007 -1.107 RESID 27 (V): CA 58.943 58.943 61.219 -2.276 RESID 27 (V): CB 35.761 35.761 32.900 2.861 RESID 27 (V): H 9.411 9.411 8.005 1.406 RESID 28 (R): N 121.820 121.820 119.410 2.410 RESID 28 (R): HA 5.453 5.453 4.582 0.871 RESID 28 (R): CA 52.421 52.421 53.497 -1.076 RESID 28 (R): CB 33.438 33.438 32.661 0.777 RESID 28 (R): H 8.904 8.904 8.399 0.505 RESID 29 (P): HA 4.996 4.996 4.640 0.356 RESID 29 (P): CA 61.767 61.767 62.080 -0.313 RESID 29 (P): CB 32.078 32.078 34.092 -2.014 RESID 30 (K): N 121.343 121.343 119.310 2.033 RESID 30 (K): HA 4.202 4.202 4.449 -0.247 RESID 30 (K): C 177.557 177.557 177.861 -0.304 RESID 30 (K): CA 57.645 57.645 55.179 2.466 RESID 30 (K): CB 33.858 33.858 34.053 -0.195 RESID 30 (K): H 8.479 8.479 8.156 0.323 RESID 31 (L): N 121.732 121.732 125.131 -3.399 RESID 31 (L): HA 4.066 4.066 4.076 -0.010 RESID 31 (L): CA 59.993 59.993 58.947 1.046 RESID 31 (L): CB 39.677 39.677 39.913 -0.236 RESID 31 (L): H 8.621 8.621 8.842 -0.221 RESID 32 (P): HA 4.135 4.135 4.240 -0.105 RESID 32 (P): CA 66.355 66.355 65.781 0.574 RESID 32 (P): CB 31.303 31.303 31.220 0.083 RESID 33 (L): N 113.389 113.389 117.725 -4.336 RESID 33 (L): HA 3.982 3.982 4.174 -0.192 RESID 33 (L): C 177.726 177.726 178.484 -0.758 RESID 33 (L): CA 55.985 55.985 56.846 -0.861 RESID 33 (L): CB 41.687 41.687 41.846 -0.159 RESID 33 (L): H 6.601 6.601 7.595 -0.994 RESID 34 (L): N 121.911 121.911 121.283 0.628 RESID 34 (L): HA 3.399 3.399 3.832 -0.433 RESID 34 (L): C 177.467 177.467 178.197 -0.730 RESID 34 (L): CA 58.071 58.071 58.322 -0.251 RESID 34 (L): CB 41.726 41.726 41.817 -0.091 RESID 34 (L): H 8.414 8.414 8.679 -0.265 RESID 35 (K): N 115.046 115.046 118.964 -3.918 RESID 35 (K): HA 3.807 3.807 3.961 -0.154 RESID 35 (K): C 180.207 180.207 178.803 1.404 RESID 35 (K): CA 59.830 59.830 59.664 0.166 RESID 35 (K): CB 32.193 32.193 31.928 0.265 RESID 35 (K): H 7.981 7.981 7.892 0.089 RESID 36 (I): N 120.133 120.133 118.989 1.144 RESID 36 (I): HA 3.315 3.315 3.887 -0.572 RESID 36 (I): C 176.418 176.418 177.921 -1.503 RESID 36 (I): CA 64.315 64.315 64.854 -0.539 RESID 36 (I): CB 37.373 37.373 37.835 -0.462 RESID 36 (I): H 6.749 6.749 7.343 -0.594 RESID 37 (L): N 116.871 116.871 118.775 -1.904 RESID 37 (L): HA 3.535 3.535 4.093 -0.558 RESID 37 (L): C 180.263 180.263 179.427 0.836 RESID 37 (L): CA 58.102 58.102 56.957 1.145 RESID 37 (L): CB 38.981 38.981 40.434 -1.453 RESID 37 (L): H 7.643 7.643 7.497 0.146 RESID 38 (H): N 117.736 117.736 119.349 -1.613 RESID 38 (H): HA 4.662 4.662 4.277 0.385 RESID 38 (H): C 179.936 179.936 177.907 2.029 RESID 38 (H): CA 57.124 57.124 59.077 -1.953 RESID 38 (H): CB 30.617 30.617 30.089 0.528 RESID 38 (H): H 8.939 8.939 8.910 0.029 RESID 39 (A): N 124.182 124.182 120.768 3.414 RESID 39 (A): HA 4.254 4.254 4.220 0.034 RESID 39 (A): C 178.764 178.764 177.926 0.838 RESID 39 (A): CA 54.902 54.902 54.261 0.641 RESID 39 (A): CB 17.989 17.989 18.626 -0.637 RESID 39 (A): H 7.960 7.960 8.159 -0.199 RESID 40 (A): N 118.208 118.208 119.027 -0.819 RESID 40 (A): HA 4.422 4.422 4.463 -0.041 RESID 40 (A): C 176.261 176.261 177.351 -1.090 RESID 40 (A): CA 51.956 51.956 50.982 0.974 RESID 40 (A): CB 20.906 20.906 19.851 1.055 RESID 40 (A): H 7.652 7.652 7.459 0.193 RESID 41 (G): N 104.057 104.057 107.078 -3.021 RESID 41 (G): C 174.412 174.412 174.406 0.006 RESID 41 (G): CA 44.740 44.740 45.468 -0.728 RESID 41 (G): H 7.687 7.687 7.922 -0.235 RESID 42 (A): N 123.727 123.727 122.150 1.577 RESID 42 (A): HA 3.637 3.637 3.801 -0.164 RESID 42 (A): C 175.956 175.956 176.189 -0.233 RESID 42 (A): CA 52.536 52.536 51.321 1.215 RESID 42 (A): CB 19.127 19.127 19.606 -0.479 RESID 42 (A): H 7.569 7.569 7.733 -0.164 RESID 43 (Q): N 117.659 117.659 118.563 -0.904 RESID 43 (Q): HA 4.379 4.379 4.825 -0.446 RESID 43 (Q): C 175.528 175.528 176.432 -0.904 RESID 43 (Q): CA 54.500 54.500 54.734 -0.234 RESID 43 (Q): CB 31.835 31.835 28.942 2.893 RESID 43 (Q): H 8.537 8.537 8.290 0.247 RESID 44 (G): N 108.246 108.246 110.600 -2.354 RESID 44 (G): C 174.073 174.073 173.636 0.437 RESID 44 (G): CA 44.500 44.500 45.868 -1.368 RESID 44 (G): H 8.545 8.545 8.647 -0.102 RESID 45 (E): N 114.649 114.649 121.537 -6.888 RESID 45 (E): HA 4.610 4.610 3.817 0.793 RESID 45 (E): C 174.007 174.007 176.006 -1.999 RESID 45 (E): CA 56.851 56.851 54.996 1.855 RESID 45 (E): CB 32.797 32.797 30.245 2.552 RESID 45 (E): H 8.309 8.309 8.306 0.003 RESID 46 (M): N 115.512 115.512 119.215 -3.703 RESID 46 (M): HA 5.060 5.060 4.525 0.535 RESID 46 (M): C 174.637 174.637 174.636 0.001 RESID 46 (M): CA 54.012 54.012 55.853 -1.841 RESID 46 (M): CB 35.618 35.618 31.245 4.373 RESID 46 (M): H 6.881 6.881 7.101 -0.220 RESID 47 (F): N 119.006 119.006 113.933 5.073 RESID 47 (F): HA 5.102 5.102 5.037 0.065 RESID 47 (F): C 175.742 175.742 174.477 1.265 RESID 47 (F): CA 57.167 57.167 55.355 1.812 RESID 47 (F): CB 46.737 46.737 40.015 6.722 RESID 47 (F): H 8.618 8.618 7.552 1.066 RESID 48 (T): N 110.826 110.826 115.794 -4.968 RESID 48 (T): HA 4.979 4.979 4.506 0.473 RESID 48 (T): C 176.666 176.666 176.194 0.472 RESID 48 (T): CA 60.870 60.870 61.857 -0.987 RESID 48 (T): CB 70.941 70.941 70.052 0.890 RESID 48 (T): H 9.140 9.140 8.724 0.416 RESID 49 (V): N 121.955 121.955 122.282 -0.327 RESID 49 (V): HA 3.386 3.386 3.564 -0.178 RESID 49 (V): C 177.726 177.726 177.885 -0.159 RESID 49 (V): CA 68.091 68.091 67.646 0.445 RESID 49 (V): CB 31.332 31.332 31.686 -0.353 RESID 49 (V): H 9.104 9.104 8.955 0.149 RESID 50 (K): N 118.624 118.624 116.712 1.912 RESID 50 (K): HA 3.952 3.952 4.043 -0.091 RESID 50 (K): C 180.060 180.060 178.390 1.670 RESID 50 (K): CA 60.196 60.196 59.160 1.036 RESID 50 (K): CB 32.557 32.557 31.555 1.002 RESID 50 (K): H 8.168 8.168 8.612 -0.444 RESID 51 (E): N 119.782 119.782 120.082 -0.300 RESID 51 (E): HA 4.038 4.038 4.101 -0.063 RESID 51 (E): C 178.583 178.583 178.863 -0.280 RESID 51 (E): CA 59.622 59.622 58.441 1.181 RESID 51 (E): CB 31.206 31.206 29.756 1.450 RESID 51 (E): H 7.884 7.884 7.800 0.084 RESID 52 (V): N 119.239 119.239 117.228 2.011 RESID 52 (V): HA 3.253 3.253 4.089 -0.836 RESID 52 (V): C 177.546 177.546 178.314 -0.768 RESID 52 (V): CA 67.725 67.725 66.338 1.387 RESID 52 (V): CB 31.073 31.073 31.607 -0.534 RESID 52 (V): H 8.268 8.268 8.334 -0.066 RESID 53 (M): N 114.767 114.767 117.857 -3.090 RESID 53 (M): HA 4.191 4.191 4.102 0.089 RESID 53 (M): C 178.640 178.640 177.314 1.326 RESID 53 (M): CA 57.503 57.503 58.541 -1.038 RESID 53 (M): CB 32.543 32.543 32.350 0.193 RESID 53 (M): H 8.221 8.221 8.295 -0.074 RESID 54 (H): N 118.978 118.978 121.965 -2.987 RESID 54 (H): HA 4.140 4.140 4.131 0.009 RESID 54 (H): C 178.531 178.531 177.072 1.459 RESID 54 (H): CA 59.967 59.967 60.142 -0.175 RESID 54 (H): CB 30.180 30.180 29.269 0.911 RESID 54 (H): H 8.086 8.086 7.626 0.460 RESID 55 (Y): N 116.937 116.937 117.850 -0.913 RESID 55 (Y): HA 3.865 3.865 3.867 -0.002 RESID 55 (Y): C 177.684 177.684 178.592 -0.908 RESID 55 (Y): CA 63.483 63.483 61.209 2.274 RESID 55 (Y): CB 38.826 38.826 37.498 1.328 RESID 55 (Y): H 8.466 8.466 7.409 1.057 RESID 56 (L): N 121.122 121.122 119.771 1.351 RESID 56 (L): C 178.438 178.438 179.271 -0.833 RESID 56 (L): CA 58.625 58.625 57.358 1.267 RESID 56 (L): CB 41.698 41.698 41.386 0.312 RESID 56 (L): H 8.445 8.445 8.512 -0.067 RESID 57 (G): N 105.294 105.294 107.549 -2.255 RESID 57 (G): C 175.796 175.796 175.846 -0.050 RESID 57 (G): CA 46.882 46.882 47.440 -0.558 RESID 57 (G): H 7.630 7.630 8.442 -0.812 RESID 58 (Q): N 119.080 119.080 121.346 -2.266 RESID 58 (Q): HA 3.831 3.831 4.029 -0.198 RESID 58 (Q): C 177.478 177.478 177.914 -0.436 RESID 58 (Q): CA 58.471 58.471 58.286 0.185 RESID 58 (Q): CB 28.358 28.358 28.242 0.116 RESID 58 (Q): H 7.682 7.682 7.772 -0.090 RESID 59 (Y): N 121.140 121.140 123.001 -1.861 RESID 59 (Y): HA 3.809 3.809 4.179 -0.370 RESID 59 (Y): C 176.215 176.215 177.468 -1.253 RESID 59 (Y): CA 62.349 62.349 62.356 -0.007 RESID 59 (Y): CB 38.397 38.397 38.666 -0.269 RESID 59 (Y): H 8.515 8.515 8.114 0.401 RESID 60 (I): N 116.941 116.941 119.328 -2.387 RESID 60 (I): HA 3.282 3.282 3.666 -0.384 RESID 60 (I): C 177.952 177.952 178.310 -0.358 RESID 60 (I): CA 65.516 65.516 65.746 -0.230 RESID 60 (I): CB 38.334 38.334 37.993 0.341 RESID 60 (I): H 7.589 7.589 8.737 -1.148 RESID 61 (M): N 115.944 115.944 119.358 -3.414 RESID 61 (M): HA 4.511 4.511 4.419 0.092 RESID 61 (M): C 180.579 180.579 177.807 2.772 RESID 61 (M): CA 57.598 57.598 57.950 -0.352 RESID 61 (M): CB 31.334 31.334 32.396 -1.062 RESID 61 (M): H 7.736 7.736 8.038 -0.302 RESID 62 (V): N 121.027 121.027 120.257 0.770 RESID 62 (V): HA 3.835 3.835 3.762 0.073 RESID 62 (V): C 178.786 178.786 177.290 1.496 RESID 62 (V): CA 65.635 65.635 65.383 0.252 RESID 62 (V): CB 31.692 31.692 32.019 -0.327 RESID 62 (V): H 9.046 9.046 7.935 1.111 RESID 63 (K): N 116.925 116.925 118.612 -1.687 RESID 63 (K): HA 4.055 4.055 3.958 0.097 RESID 63 (K): C 174.784 174.784 175.926 -1.142 RESID 63 (K): CA 55.877 55.877 56.657 -0.780 RESID 63 (K): CB 31.179 31.179 32.550 -1.371 RESID 63 (K): H 7.835 7.835 8.159 -0.324 RESID 64 (Q): N 115.390 115.390 114.836 0.554 RESID 64 (Q): HA 3.652 3.652 3.808 -0.155 RESID 64 (Q): C 175.550 175.550 175.017 0.533 RESID 64 (Q): CA 56.698 56.698 56.392 0.306 RESID 64 (Q): CB 26.101 26.101 25.697 0.404 RESID 64 (Q): H 7.664 7.664 8.035 -0.371 RESID 65 (L): N 115.745 115.745 119.842 -4.097 RESID 65 (L): HA 4.443 4.443 4.466 -0.023 RESID 65 (L): C 175.979 175.979 175.464 0.515 RESID 65 (L): CA 54.475 54.475 53.947 0.528 RESID 65 (L): CB 41.665 41.665 42.533 -0.868 RESID 65 (L): H 8.060 8.060 7.340 0.720 RESID 66 (Y): N 113.559 113.559 115.792 -2.233 RESID 66 (Y): HA 5.270 5.270 5.012 0.258 RESID 66 (Y): C 174.107 174.107 175.307 -1.200 RESID 66 (Y): CA 54.569 54.569 54.166 0.403 RESID 66 (Y): CB 39.535 39.535 39.325 0.210 RESID 66 (Y): H 6.881 6.881 6.738 0.143 RESID 67 (D): N 122.377 122.377 120.786 1.591 RESID 67 (D): HA 4.428 4.428 4.814 -0.386 RESID 67 (D): C 176.779 176.779 177.719 -0.940 RESID 67 (D): CA 53.867 53.867 54.040 -0.173 RESID 67 (D): CB 43.117 43.117 42.984 0.133 RESID 67 (D): H 8.311 8.311 8.134 0.177 RESID 68 (Q): N 123.286 123.286 124.530 -1.244 RESID 68 (Q): HA 3.891 3.891 4.186 -0.295 RESID 68 (Q): C 177.122 177.122 177.403 -0.281 RESID 68 (Q): CA 58.767 58.767 58.645 0.122 RESID 68 (Q): CB 28.883 28.883 28.701 0.182 RESID 68 (Q): H 8.564 8.564 8.909 -0.345 RESID 69 (Q): N 115.517 115.517 115.181 0.336 RESID 69 (Q): HA 4.338 4.338 4.383 -0.045 RESID 69 (Q): C 176.272 176.272 176.237 0.035 RESID 69 (Q): CA 56.914 56.914 55.961 0.953 RESID 69 (Q): CB 29.828 29.828 29.887 -0.059 RESID 69 (Q): H 8.365 8.365 8.604 -0.239 RESID 70 (E): N 122.421 122.421 118.804 3.617 RESID 70 (E): HA 4.472 4.472 4.699 -0.227 RESID 70 (E): C 175.832 175.832 176.282 -0.450 RESID 70 (E): CA 54.974 54.974 55.593 -0.619 RESID 70 (E): CB 29.537 29.537 30.074 -0.537 RESID 70 (E): H 8.227 8.227 7.569 0.658 RESID 71 (Q): N 119.320 119.320 122.768 -3.448 RESID 71 (Q): HA 4.436 4.436 3.957 0.479 RESID 71 (Q): C 174.308 174.308 176.744 -2.436 RESID 71 (Q): CA 59.391 59.391 58.354 1.037 RESID 71 (Q): CB 28.075 28.075 28.217 -0.142 RESID 71 (Q): H 8.209 8.209 8.872 -0.663 RESID 72 (H): N 109.930 109.930 115.519 -5.589 RESID 72 (H): HA 4.193 4.193 4.391 -0.198 RESID 72 (H): C 173.866 173.866 174.597 -0.731 RESID 72 (H): CA 56.032 56.032 57.132 -1.100 RESID 72 (H): CB 31.037 31.037 29.840 1.197 RESID 72 (H): H 7.392 7.392 8.146 -0.754 RESID 73 (M): N 119.471 119.471 119.859 -0.388 RESID 73 (M): HA 4.592 4.592 4.224 0.368 RESID 73 (M): C 174.242 174.242 173.916 0.326 RESID 73 (M): CA 52.955 52.955 53.937 -0.982 RESID 73 (M): CB 31.351 31.351 34.144 -2.793 RESID 73 (M): H 7.693 7.693 7.625 0.068 RESID 74 (V): N 122.811 122.811 126.055 -3.244 RESID 74 (V): HA 3.925 3.925 4.131 -0.206 RESID 74 (V): C 174.851 174.851 173.735 1.116 RESID 74 (V): CA 61.355 61.355 60.853 0.502 RESID 74 (V): CB 32.479 32.479 33.426 -0.947 RESID 74 (V): H 8.444 8.444 8.605 -0.161 RESID 75 (Y): N 125.895 125.895 125.593 0.302 RESID 75 (Y): HA 4.766 4.766 4.883 -0.117 RESID 75 (Y): C 174.923 174.923 175.751 -0.828 RESID 75 (Y): CA 57.567 57.567 57.696 -0.128 RESID 75 (Y): CB 38.494 38.494 41.112 -2.618 RESID 75 (Y): H 8.253 8.253 8.532 -0.279 RESID 76 (C): N 116.829 116.829 117.974 -1.145 RESID 76 (C): HA 4.748 4.748 4.697 0.050 RESID 76 (C): C 174.231 174.231 174.357 -0.126 RESID 76 (C): CA 55.950 55.950 58.418 -2.468 RESID 76 (C): CB 29.488 29.488 30.795 -1.307 RESID 76 (C): H 8.269 8.269 9.065 -0.796 RESID 77 (G): N 111.816 111.816 108.906 2.910 RESID 77 (G): C 174.662 174.662 175.473 -0.811 RESID 77 (G): CA 47.002 47.002 46.545 0.457 RESID 77 (G): H 8.506 8.506 8.236 0.270 RESID 78 (G): N 113.070 113.070 115.199 -2.129 RESID 78 (G): C 172.811 172.811 173.956 -1.145 RESID 78 (G): CA 45.562 45.562 45.024 0.538 RESID 78 (G): H 8.893 8.893 9.237 -0.344 RESID 79 (D): N 119.638 119.638 119.849 -0.211 RESID 79 (D): HA 4.889 4.889 4.886 0.003 RESID 79 (D): C 176.302 176.302 177.224 -0.922 RESID 79 (D): CA 52.930 52.930 53.214 -0.284 RESID 79 (D): CB 47.082 47.082 42.855 4.227 RESID 79 (D): H 7.797 7.797 7.720 0.077 RESID 80 (L): N 128.693 128.693 125.002 3.691 RESID 80 (L): HA 4.074 4.074 4.149 -0.075 RESID 80 (L): C 179.059 179.059 178.698 0.361 RESID 80 (L): CA 58.408 58.408 58.088 0.320 RESID 80 (L): CB 42.289 42.289 41.975 0.314 RESID 80 (L): H 8.587 8.587 8.990 -0.403 RESID 81 (L): N 118.808 118.808 120.413 -1.605 RESID 81 (L): HA 3.871 3.871 3.986 -0.115 RESID 81 (L): C 178.542 178.542 178.187 0.355 RESID 81 (L): CA 58.456 58.456 57.762 0.694 RESID 81 (L): CB 42.517 42.517 41.552 0.965 RESID 81 (L): H 9.987 9.987 9.206 0.781 RESID 82 (G): N 105.718 105.718 106.494 -0.776 RESID 82 (G): C 176.907 176.907 175.837 1.070 RESID 82 (G): CA 47.887 47.887 47.058 0.829 RESID 82 (G): H 7.572 7.572 7.852 -0.280 RESID 83 (E): N 121.784 121.784 122.192 -0.408 RESID 83 (E): HA 3.988 3.988 4.122 -0.134 RESID 83 (E): C 179.215 179.215 178.558 0.657 RESID 83 (E): CA 58.838 58.838 58.725 0.113 RESID 83 (E): CB 29.385 29.385 29.688 -0.303 RESID 83 (E): H 7.531 7.531 7.885 -0.354 RESID 84 (L): N 118.571 118.571 120.635 -2.064 RESID 84 (L): HA 4.035 4.035 4.081 -0.046 RESID 84 (L): C 178.842 178.842 178.040 0.802 RESID 84 (L): CA 57.207 57.207 57.446 -0.239 RESID 84 (L): CB 42.255 42.255 42.147 0.108 RESID 84 (L): H 7.726 7.726 7.811 -0.085 RESID 85 (L): N 115.231 115.231 115.087 0.144 RESID 85 (L): HA 3.819 3.819 4.253 -0.434 RESID 85 (L): C 177.773 177.773 177.758 0.015 RESID 85 (L): CA 55.997 55.997 55.118 0.879 RESID 85 (L): CB 43.697 43.697 42.526 1.171 RESID 85 (L): H 8.098 8.098 8.159 -0.061 RESID 86 (G): N 107.700 107.700 106.791 0.909 RESID 86 (G): C 174.143 174.143 174.183 -0.040 RESID 86 (G): CA 46.221 46.221 45.936 0.285 RESID 86 (G): H 7.993 7.993 8.224 -0.231 RESID 87 (R): N 113.457 113.457 119.871 -6.414 RESID 87 (R): HA 4.655 4.655 4.650 0.005 RESID 87 (R): C 174.720 174.720 175.862 -1.142 RESID 87 (R): CA 54.040 54.040 54.361 -0.321 RESID 87 (R): CB 34.139 34.139 32.028 2.111 RESID 87 (R): H 7.420 7.420 7.702 -0.282 RESID 88 (Q): N 116.390 116.390 121.590 -5.200 RESID 88 (Q): HA 4.074 4.074 4.438 -0.364 RESID 88 (Q): C 175.946 175.946 174.589 1.357 RESID 88 (Q): CA 56.932 56.932 56.397 0.535 RESID 88 (Q): CB 29.695 29.695 29.329 0.366 RESID 88 (Q): H 8.680 8.680 8.797 -0.117 RESID 89 (S): N 110.868 110.868 110.978 -0.110 RESID 89 (S): HA 5.434 5.434 5.352 0.082 RESID 89 (S): C 173.062 173.062 173.215 -0.153 RESID 89 (S): CA 56.819 56.819 56.389 0.430 RESID 89 (S): CB 66.322 66.322 66.500 -0.178 RESID 89 (S): H 7.643 7.643 7.516 0.127 RESID 90 (F): N 115.543 115.543 116.817 -1.274 RESID 90 (F): HA 4.696 4.696 4.990 -0.294 RESID 90 (F): C 170.352 170.352 172.948 -2.596 RESID 90 (F): CA 57.382 57.382 57.066 0.316 RESID 90 (F): CB 40.007 40.007 41.140 -1.133 RESID 90 (F): H 8.563 8.563 8.846 -0.283 RESID 91 (S): N 113.760 113.760 113.771 -0.011 RESID 91 (S): HA 5.360 5.360 5.121 0.239 RESID 91 (S): CA 54.621 54.621 56.305 -1.684 RESID 91 (S): CB 65.235 65.235 67.067 -1.832 RESID 91 (S): H 8.971 8.971 8.212 0.759 RESID 92 (V): HA 3.897 3.897 4.167 -0.270 RESID 92 (V): CA 64.112 64.112 64.500 -0.388 RESID 92 (V): CB 31.017 31.017 31.913 -0.896 RESID 93 (K): N 116.633 116.633 119.918 -3.285 RESID 93 (K): HA 3.965 3.965 4.444 -0.479 RESID 93 (K): C 177.088 177.088 176.333 0.755 RESID 93 (K): CA 57.231 57.231 56.779 0.452 RESID 93 (K): CB 32.007 32.007 33.300 -1.293 RESID 93 (K): H 8.072 8.072 7.805 0.267 RESID 94 (D): N 115.257 115.257 119.531 -4.274 RESID 94 (D): HA 4.975 4.975 5.158 -0.183 RESID 94 (D): CA 51.255 51.255 51.259 -0.004 RESID 94 (D): CB 41.242 41.242 41.473 -0.231 RESID 94 (D): H 7.449 7.449 8.063 -0.614 RESID 95 (P): HA 4.427 4.427 4.704 -0.277 RESID 95 (P): CA 63.352 63.352 63.508 -0.156 RESID 95 (P): CB 32.055 32.055 32.523 -0.468 RESID 96 (S): N 118.817 118.817 117.386 1.431 RESID 96 (S): HA 4.222 4.222 4.468 -0.246 RESID 96 (S): CA 64.292 64.292 63.420 0.872 RESID 96 (S): CB 61.726 61.726 61.300 0.426 RESID 96 (S): H 8.060 8.060 8.463 -0.403 RESID 97 (P): HA 4.351 4.351 4.192 0.159 RESID 97 (P): CA 65.764 65.764 65.610 0.154 RESID 97 (P): CB 31.316 31.316 31.447 -0.131 RESID 98 (L): N 117.964 117.964 119.343 -1.379 RESID 98 (L): HA 3.628 3.628 3.805 -0.177 RESID 98 (L): CA 57.147 57.147 57.980 -0.833 RESID 98 (L): CB 41.472 41.472 41.457 0.015 RESID 98 (L): H 7.127 7.127 7.673 -0.546 RESID 99 (Y): N 118.182 118.182 115.309 2.873 RESID 99 (Y): HA 4.160 4.160 4.181 -0.021 RESID 99 (Y): C 178.914 178.914 177.957 0.957 RESID 99 (Y): CA 60.912 60.912 61.328 -0.416 RESID 99 (Y): CB 36.928 36.928 37.717 -0.789 RESID 99 (Y): H 7.594 7.594 7.802 -0.208 RESID 100 (D): N 119.704 119.704 120.390 -0.686 RESID 100 (D): HA 4.322 4.322 4.375 -0.053 RESID 100 (D): C 177.737 177.737 178.298 -0.561 RESID 100 (D): CA 57.639 57.639 57.180 0.459 RESID 100 (D): CB 40.893 40.893 40.909 -0.016 RESID 100 (D): H 8.262 8.262 8.571 -0.309 RESID 101 (M): N 118.844 118.844 118.977 -0.133 RESID 101 (M): HA 3.974 3.974 4.155 -0.181 RESID 101 (M): C 180.080 180.080 177.110 2.970 RESID 101 (M): CA 59.109 59.109 58.707 0.402 RESID 101 (M): CB 31.566 31.566 32.698 -1.132 RESID 101 (M): H 7.276 7.276 7.551 -0.275 RESID 102 (L): N 121.869 121.869 118.396 3.473 RESID 102 (L): HA 3.702 3.702 4.125 -0.423 RESID 102 (L): C 178.566 178.566 178.830 -0.264 RESID 102 (L): CA 58.646 58.646 57.034 1.612 RESID 102 (L): CB 41.243 41.243 42.027 -0.784 RESID 102 (L): H 8.497 8.497 7.880 0.617 RESID 103 (R): N 117.292 117.292 119.098 -1.806 RESID 103 (R): HA 3.960 3.960 4.357 -0.397 RESID 103 (R): C 178.818 178.818 177.876 0.942 RESID 103 (R): CA 59.269 59.269 57.960 1.309 RESID 103 (R): CB 30.031 30.031 29.185 0.846 RESID 103 (R): H 7.902 7.902 8.540 -0.638 RESID 104 (K): N 114.385 114.385 118.615 -4.230 RESID 104 (K): HA 4.230 4.230 4.130 0.100 RESID 104 (K): C 177.556 177.556 177.652 -0.096 RESID 104 (K): CA 57.648 57.648 58.424 -0.776 RESID 104 (K): CB 34.160 34.160 32.461 1.699 RESID 104 (K): H 7.176 7.176 8.089 -0.913 RESID 105 (N): N 114.310 114.310 115.602 -1.292 RESID 105 (N): HA 4.748 4.748 4.763 -0.015 RESID 105 (N): C 172.822 172.822 174.900 -2.078 RESID 105 (N): CA 54.721 54.721 54.119 0.602 RESID 105 (N): CB 42.360 42.360 40.377 1.982 RESID 105 (N): H 7.669 7.669 7.843 -0.174 RESID 106 (L): N 118.690 118.690 121.718 -3.028 RESID 106 (L): HA 4.740 4.740 4.641 0.099 RESID 106 (L): C 175.658 175.658 177.118 -1.460 RESID 106 (L): CA 54.270 54.270 53.952 0.318 RESID 106 (L): CB 43.390 43.390 44.645 -1.255 RESID 106 (L): H 7.464 7.464 8.379 -0.915 RESID 107 (V): N 122.918 122.918 120.428 2.490 RESID 107 (V): HA 4.195 4.195 4.212 -0.017 RESID 107 (V): C 176.054 176.054 175.914 0.140 RESID 107 (V): CA 62.107 62.107 62.212 -0.105 RESID 107 (V): CB 33.327 33.327 30.064 3.263 RESID 107 (V): H 8.201 8.201 8.554 -0.353 RESID 108 (T): N 121.137 121.137 116.125 5.012 RESID 108 (T): HA 4.333 4.333 4.414 -0.081 RESID 108 (T): C 174.216 174.216 174.403 -0.187 RESID 108 (T): CA 62.534 62.534 61.582 0.952 RESID 108 (T): CB 69.689 69.689 69.833 -0.144 RESID 108 (T): H 8.532 8.532 7.735 0.797 RESID 109 (L): N 125.668 125.668 122.582 3.086 RESID 109 (L): HA 4.356 4.356 4.529 -0.173 RESID 109 (L): C 176.523 176.523 175.943 0.580 RESID 109 (L): CA 54.909 54.909 54.201 0.708 RESID 109 (L): CB 42.289 42.289 42.270 0.020 RESID 109 (L): H 8.322 8.322 8.259 0.063 RESID 110 (A): N 125.196 125.196 121.956 3.240 RESID 110 (A): HA 4.365 4.365 4.380 -0.015 RESID 110 (A): C 176.847 176.847 175.741 1.106 RESID 110 (A): CA 52.445 52.445 51.373 1.072 RESID 110 (A): CB 19.617 19.617 20.699 -1.082 RESID 110 (A): H 8.265 8.265 8.181 0.084 N HA C CA CB H RESID 25 (N): -2.010 -0.049 0.193 0.253 1.584 -0.155 RESID 26 (Q): 2.159 0.002 1.172 1.074 1.299 0.496 RESID 27 (V): -1.522 0.536 -1.107 -2.276 2.861 1.406 RESID 28 (R): 2.410 0.871 ----- -1.076 0.777 0.505 RESID 29 (P): ----- 0.356 ----- -0.313 -2.014 ----- RESID 30 (K): 2.033 -0.247 -0.304 2.466 -0.195 0.323 RESID 31 (L): -3.399 -0.010 ----- 1.046 -0.236 -0.221 RESID 32 (P): ----- -0.105 ----- 0.574 0.083 ----- RESID 33 (L): -4.336 -0.192 -0.758 -0.861 -0.159 -0.994 RESID 34 (L): 0.628 -0.433 -0.730 -0.251 -0.091 -0.265 RESID 35 (K): -3.918 -0.154 1.404 0.166 0.265 0.089 RESID 36 (I): 1.144 -0.572 -1.503 -0.539 -0.462 -0.594 RESID 37 (L): -1.904 -0.558 0.836 1.145 -1.453 0.146 RESID 38 (H): -1.613 0.385 2.029 -1.953 0.528 0.029 RESID 39 (A): 3.414 0.034 0.838 0.641 -0.637 -0.199 RESID 40 (A): -0.819 -0.041 -1.090 0.974 1.055 0.193 RESID 41 (G): -3.021 ----- 0.006 -0.728 ----- -0.235 RESID 42 (A): 1.577 -0.164 -0.233 1.215 -0.479 -0.164 RESID 43 (Q): -0.904 -0.446 -0.904 -0.234 2.893 0.247 RESID 44 (G): -2.354 ----- 0.437 -1.368 ----- -0.102 RESID 45 (E): -6.888 0.793 -1.999 1.855 2.552 0.003 RESID 46 (M): -3.703 0.535 0.001 -1.841 4.373 -0.220 RESID 47 (F): 5.073 0.065 1.265 1.812 6.722 1.066 RESID 48 (T): -4.968 0.473 0.472 -0.987 0.890 0.416 RESID 49 (V): -0.327 -0.178 -0.159 0.445 -0.353 0.149 RESID 50 (K): 1.912 -0.091 1.670 1.036 1.002 -0.444 RESID 51 (E): -0.300 -0.063 -0.280 1.181 1.450 0.084 RESID 52 (V): 2.011 -0.836 -0.768 1.387 -0.534 -0.066 RESID 53 (M): -3.090 0.089 1.326 -1.038 0.193 -0.074 RESID 54 (H): -2.987 0.009 1.459 -0.175 0.911 0.460 RESID 55 (Y): -0.913 -0.002 -0.908 2.274 1.328 1.057 RESID 56 (L): 1.351 ----- -0.833 1.267 0.312 -0.067 RESID 57 (G): -2.255 ----- -0.050 -0.558 ----- -0.812 RESID 58 (Q): -2.266 -0.198 -0.436 0.185 0.116 -0.090 RESID 59 (Y): -1.861 -0.370 -1.253 -0.007 -0.269 0.401 RESID 60 (I): -2.387 -0.384 -0.358 -0.230 0.341 -1.148 RESID 61 (M): -3.414 0.092 2.772 -0.352 -1.062 -0.302 RESID 62 (V): 0.770 0.073 1.496 0.252 -0.327 1.111 RESID 63 (K): -1.687 0.097 -1.142 -0.780 -1.371 -0.324 RESID 64 (Q): 0.554 -0.155 0.533 0.306 0.404 -0.371 RESID 65 (L): -4.097 -0.023 0.515 0.528 -0.868 0.720 RESID 66 (Y): -2.233 0.258 -1.200 0.403 0.210 0.143 RESID 67 (D): 1.591 -0.386 -0.940 -0.173 0.133 0.177 RESID 68 (Q): -1.244 -0.295 -0.281 0.122 0.182 -0.345 RESID 69 (Q): 0.336 -0.045 0.035 0.953 -0.059 -0.239 RESID 70 (E): 3.617 -0.227 -0.450 -0.619 -0.537 0.658 RESID 71 (Q): -3.448 0.479 -2.436 1.037 -0.142 -0.663 RESID 72 (H): -5.589 -0.198 -0.731 -1.100 1.197 -0.754 RESID 73 (M): -0.388 0.368 0.326 -0.982 -2.793 0.068 RESID 74 (V): -3.244 -0.206 1.116 0.502 -0.947 -0.161 RESID 75 (Y): 0.302 -0.117 -0.828 -0.128 -2.618 -0.279 RESID 76 (C): -1.145 0.050 -0.126 -2.468 -1.307 -0.796 RESID 77 (G): 2.910 ----- -0.811 0.457 ----- 0.270 RESID 78 (G): -2.129 ----- -1.145 0.538 ----- -0.344 RESID 79 (D): -0.211 0.003 -0.922 -0.284 4.227 0.077 RESID 80 (L): 3.691 -0.075 0.361 0.320 0.314 -0.403 RESID 81 (L): -1.605 -0.115 0.355 0.694 0.965 0.781 RESID 82 (G): -0.776 ----- 1.070 0.829 ----- -0.280 RESID 83 (E): -0.408 -0.134 0.657 0.113 -0.303 -0.354 RESID 84 (L): -2.064 -0.046 0.802 -0.239 0.108 -0.085 RESID 85 (L): 0.144 -0.434 0.015 0.879 1.171 -0.061 RESID 86 (G): 0.909 ----- -0.040 0.285 ----- -0.231 RESID 87 (R): -6.414 0.005 -1.142 -0.321 2.111 -0.282 RESID 88 (Q): -5.200 -0.364 1.357 0.535 0.366 -0.117 RESID 89 (S): -0.110 0.082 -0.153 0.430 -0.178 0.127 RESID 90 (F): -1.274 -0.294 -2.596 0.316 -1.133 -0.283 RESID 91 (S): -0.011 0.239 ----- -1.684 -1.832 0.759 RESID 92 (V): ----- -0.270 ----- -0.388 -0.896 ----- RESID 93 (K): -3.285 -0.479 0.755 0.452 -1.293 0.267 RESID 94 (D): -4.274 -0.183 ----- -0.004 -0.231 -0.614 RESID 95 (P): ----- -0.277 ----- -0.156 -0.468 ----- RESID 96 (S): 1.431 -0.246 ----- 0.872 0.426 -0.403 RESID 97 (P): ----- 0.159 ----- 0.154 -0.131 ----- RESID 98 (L): -1.379 -0.177 ----- -0.833 0.015 -0.546 RESID 99 (Y): 2.873 -0.021 0.957 -0.416 -0.789 -0.208 RESID 100 (D): -0.686 -0.053 -0.561 0.459 -0.016 -0.309 RESID 101 (M): -0.133 -0.181 2.970 0.402 -1.132 -0.275 RESID 102 (L): 3.473 -0.423 -0.264 1.612 -0.784 0.617 RESID 103 (R): -1.806 -0.397 0.942 1.309 0.846 -0.638 RESID 104 (K): -4.230 0.100 -0.096 -0.776 1.699 -0.913 RESID 105 (N): -1.292 -0.015 -2.078 0.602 1.982 -0.174 RESID 106 (L): -3.028 0.099 -1.460 0.318 -1.255 -0.915 RESID 107 (V): 2.490 -0.017 0.140 -0.105 3.263 -0.353 RESID 108 (T): 5.012 -0.081 -0.187 0.952 -0.144 0.797 RESID 109 (L): 3.086 -0.173 0.580 0.708 0.020 0.063 RESID 110 (A): 3.240 -0.015 1.106 1.072 -1.082 0.084 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 82 Average Difference: 0.793 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 93 Average Difference: 0.007 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 76 Average Difference: 0.020 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 87 Average Difference: -0.152 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 80 Average Difference: -0.260 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 82 Average Difference: 0.051 +/- 0.498 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 117.531 3.238 RESID 24 (I): HA 4.149 4.149 4.516 -0.367 RESID 24 (I): C 175.650 175.650 175.447 0.203 RESID 24 (I): CA 61.085 61.085 59.452 1.633 RESID 24 (I): CB 38.887 38.887 39.763 -0.876 RESID 24 (I): H 8.127 8.127 7.733 0.394 RESID 25 (N): N 121.926 121.926 120.611 1.315 RESID 25 (N): HA 4.717 4.717 4.696 0.021 RESID 25 (N): C 174.775 174.775 174.730 0.045 RESID 25 (N): CA 53.316 53.316 53.325 -0.009 RESID 25 (N): CB 39.252 39.252 38.004 1.248 RESID 25 (N): H 8.441 8.441 8.577 -0.136 RESID 26 (Q): N 118.882 118.882 117.420 1.462 RESID 26 (Q): HA 4.569 4.569 4.577 -0.008 RESID 26 (Q): C 175.291 175.291 175.272 0.019 RESID 26 (Q): CA 55.531 55.531 53.702 1.829 RESID 26 (Q): CB 31.943 31.943 31.516 0.427 RESID 26 (Q): H 8.206 8.206 7.717 0.489 RESID 27 (V): N 114.037 114.037 114.878 -0.841 RESID 27 (V): HA 4.849 4.849 4.232 0.617 RESID 27 (V): C 173.900 173.900 175.514 -1.614 RESID 27 (V): CA 58.943 58.943 61.141 -2.198 RESID 27 (V): CB 35.761 35.761 32.841 2.920 RESID 27 (V): H 9.411 9.411 7.996 1.415 RESID 28 (R): N 121.820 121.820 120.452 1.368 RESID 28 (R): HA 5.453 5.453 4.641 0.812 RESID 28 (R): CA 52.421 52.421 53.800 -1.379 RESID 28 (R): CB 33.438 33.438 32.378 1.060 RESID 28 (R): H 8.904 8.904 8.559 0.345 RESID 29 (P): HA 4.996 4.996 4.616 0.380 RESID 29 (P): CA 61.767 61.767 62.101 -0.334 RESID 29 (P): CB 32.078 32.078 34.077 -1.998 RESID 30 (K): N 121.343 121.343 119.520 1.823 RESID 30 (K): HA 4.202 4.202 4.423 -0.221 RESID 30 (K): C 177.557 177.557 178.207 -0.650 RESID 30 (K): CA 57.645 57.645 55.205 2.441 RESID 30 (K): CB 33.858 33.858 33.792 0.066 RESID 30 (K): H 8.479 8.479 8.204 0.275 RESID 31 (L): N 121.732 121.732 124.616 -2.884 RESID 31 (L): HA 4.066 4.066 4.008 0.058 RESID 31 (L): CA 59.993 59.993 59.579 0.414 RESID 31 (L): CB 39.677 39.677 39.524 0.153 RESID 31 (L): H 8.621 8.621 8.855 -0.234 RESID 32 (P): HA 4.135 4.135 4.273 -0.138 RESID 32 (P): CA 66.355 66.355 65.455 0.900 RESID 32 (P): CB 31.303 31.303 31.193 0.110 RESID 33 (L): N 113.389 113.389 118.587 -5.198 RESID 33 (L): HA 3.982 3.982 4.224 -0.242 RESID 33 (L): C 177.726 177.726 178.715 -0.989 RESID 33 (L): CA 55.985 55.985 56.575 -0.590 RESID 33 (L): CB 41.687 41.687 41.574 0.113 RESID 33 (L): H 6.601 6.601 7.475 -0.874 RESID 34 (L): N 121.911 121.911 121.090 0.821 RESID 34 (L): HA 3.399 3.399 3.843 -0.444 RESID 34 (L): C 177.467 177.467 178.224 -0.757 RESID 34 (L): CA 58.071 58.071 58.260 -0.189 RESID 34 (L): CB 41.726 41.726 41.843 -0.117 RESID 34 (L): H 8.414 8.414 8.646 -0.232 RESID 35 (K): N 115.046 115.046 118.815 -3.769 RESID 35 (K): HA 3.807 3.807 3.962 -0.155 RESID 35 (K): C 180.207 180.207 178.753 1.454 RESID 35 (K): CA 59.830 59.830 59.399 0.431 RESID 35 (K): CB 32.193 32.193 31.872 0.321 RESID 35 (K): H 7.981 7.981 7.976 0.005 RESID 36 (I): N 120.133 120.133 118.912 1.221 RESID 36 (I): HA 3.315 3.315 3.870 -0.555 RESID 36 (I): C 176.418 176.418 177.800 -1.382 RESID 36 (I): CA 64.315 64.315 64.851 -0.536 RESID 36 (I): CB 37.373 37.373 37.860 -0.487 RESID 36 (I): H 6.749 6.749 7.427 -0.678 RESID 37 (L): N 116.871 116.871 118.784 -1.913 RESID 37 (L): HA 3.535 3.535 4.065 -0.530 RESID 37 (L): C 180.263 180.263 179.426 0.837 RESID 37 (L): CA 58.102 58.102 56.785 1.317 RESID 37 (L): CB 38.981 38.981 40.330 -1.349 RESID 37 (L): H 7.643 7.643 7.527 0.116 RESID 38 (H): N 117.736 117.736 119.325 -1.589 RESID 38 (H): HA 4.662 4.662 4.264 0.398 RESID 38 (H): C 179.936 179.936 177.864 2.072 RESID 38 (H): CA 57.124 57.124 59.250 -2.126 RESID 38 (H): CB 30.617 30.617 30.155 0.462 RESID 38 (H): H 8.939 8.939 8.934 0.005 RESID 39 (A): N 124.182 124.182 120.730 3.452 RESID 39 (A): HA 4.254 4.254 4.234 0.020 RESID 39 (A): C 178.764 178.764 178.007 0.757 RESID 39 (A): CA 54.902 54.902 54.245 0.657 RESID 39 (A): CB 17.989 17.989 18.700 -0.711 RESID 39 (A): H 7.960 7.960 8.133 -0.173 RESID 40 (A): N 118.208 118.208 119.447 -1.239 RESID 40 (A): HA 4.422 4.422 4.461 -0.039 RESID 40 (A): C 176.261 176.261 177.330 -1.069 RESID 40 (A): CA 51.956 51.956 51.032 0.924 RESID 40 (A): CB 20.906 20.906 19.753 1.153 RESID 40 (A): H 7.652 7.652 7.464 0.188 RESID 41 (G): N 104.057 104.057 106.822 -2.765 RESID 41 (G): C 174.412 174.412 174.248 0.164 RESID 41 (G): CA 44.740 44.740 45.498 -0.758 RESID 41 (G): H 7.687 7.687 7.973 -0.286 RESID 42 (A): N 123.727 123.727 122.126 1.601 RESID 42 (A): HA 3.637 3.637 3.828 -0.191 RESID 42 (A): C 175.956 175.956 176.290 -0.334 RESID 42 (A): CA 52.536 52.536 51.400 1.136 RESID 42 (A): CB 19.127 19.127 19.707 -0.580 RESID 42 (A): H 7.569 7.569 7.674 -0.105 RESID 43 (Q): N 117.659 117.659 118.533 -0.874 RESID 43 (Q): HA 4.379 4.379 4.740 -0.361 RESID 43 (Q): C 175.528 175.528 176.165 -0.637 RESID 43 (Q): CA 54.500 54.500 54.783 -0.283 RESID 43 (Q): CB 31.835 31.835 29.386 2.449 RESID 43 (Q): H 8.537 8.537 8.245 0.292 RESID 44 (G): N 108.246 108.246 110.752 -2.506 RESID 44 (G): C 174.073 174.073 173.408 0.665 RESID 44 (G): CA 44.500 44.500 45.619 -1.119 RESID 44 (G): H 8.545 8.545 8.729 -0.184 RESID 45 (E): N 114.649 114.649 120.903 -6.254 RESID 45 (E): HA 4.610 4.610 3.694 0.916 RESID 45 (E): C 174.007 174.007 175.270 -1.263 RESID 45 (E): CA 56.851 56.851 54.941 1.910 RESID 45 (E): CB 32.797 32.797 30.575 2.222 RESID 45 (E): H 8.309 8.309 8.248 0.061 RESID 46 (M): N 115.512 115.512 122.566 -7.054 RESID 46 (M): HA 5.060 5.060 4.495 0.565 RESID 46 (M): C 174.637 174.637 174.434 0.203 RESID 46 (M): CA 54.012 54.012 55.297 -1.284 RESID 46 (M): CB 35.618 35.618 31.521 4.097 RESID 46 (M): H 6.881 6.881 7.376 -0.495 RESID 47 (F): N 119.006 119.006 115.244 3.762 RESID 47 (F): HA 5.102 5.102 4.905 0.197 RESID 47 (F): C 175.742 175.742 173.805 1.937 RESID 47 (F): CA 57.167 57.167 55.169 1.998 RESID 47 (F): CB 46.737 46.737 39.303 7.434 RESID 47 (F): H 8.618 8.618 8.016 0.602 RESID 48 (T): N 110.826 110.826 114.867 -4.041 RESID 48 (T): HA 4.979 4.979 4.615 0.364 RESID 48 (T): C 176.666 176.666 176.499 0.167 RESID 48 (T): CA 60.870 60.870 62.546 -1.676 RESID 48 (T): CB 70.941 70.941 69.540 1.401 RESID 48 (T): H 9.140 9.140 8.448 0.692 RESID 49 (V): N 121.955 121.955 122.326 -0.371 RESID 49 (V): HA 3.386 3.386 3.631 -0.245 RESID 49 (V): C 177.726 177.726 177.731 -0.005 RESID 49 (V): CA 68.091 68.091 67.433 0.658 RESID 49 (V): CB 31.332 31.332 31.292 0.040 RESID 49 (V): H 9.104 9.104 9.082 0.022 RESID 50 (K): N 118.624 118.624 116.706 1.918 RESID 50 (K): HA 3.952 3.952 4.057 -0.105 RESID 50 (K): C 180.060 180.060 178.465 1.595 RESID 50 (K): CA 60.196 60.196 59.129 1.067 RESID 50 (K): CB 32.557 32.557 31.722 0.835 RESID 50 (K): H 8.168 8.168 8.676 -0.508 RESID 51 (E): N 119.782 119.782 119.962 -0.180 RESID 51 (E): HA 4.038 4.038 4.066 -0.028 RESID 51 (E): C 178.583 178.583 178.799 -0.216 RESID 51 (E): CA 59.622 59.622 58.321 1.301 RESID 51 (E): CB 31.206 31.206 29.694 1.512 RESID 51 (E): H 7.884 7.884 7.773 0.111 RESID 52 (V): N 119.239 119.239 117.199 2.040 RESID 52 (V): HA 3.253 3.253 4.071 -0.818 RESID 52 (V): C 177.546 177.546 178.270 -0.724 RESID 52 (V): CA 67.725 67.725 66.311 1.415 RESID 52 (V): CB 31.073 31.073 31.590 -0.517 RESID 52 (V): H 8.268 8.268 8.316 -0.048 RESID 53 (M): N 114.767 114.767 116.919 -2.152 RESID 53 (M): HA 4.191 4.191 4.061 0.130 RESID 53 (M): C 178.640 178.640 177.104 1.536 RESID 53 (M): CA 57.503 57.503 58.485 -0.982 RESID 53 (M): CB 32.543 32.543 32.121 0.422 RESID 53 (M): H 8.221 8.221 8.241 -0.020 RESID 54 (H): N 118.978 118.978 121.613 -2.635 RESID 54 (H): HA 4.140 4.140 4.173 -0.033 RESID 54 (H): C 178.531 178.531 176.962 1.569 RESID 54 (H): CA 59.967 59.967 60.032 -0.065 RESID 54 (H): CB 30.180 30.180 29.143 1.037 RESID 54 (H): H 8.086 8.086 7.335 0.751 RESID 55 (Y): N 116.937 116.937 118.419 -1.482 RESID 55 (Y): HA 3.865 3.865 3.865 0.000 RESID 55 (Y): C 177.684 177.684 178.582 -0.898 RESID 55 (Y): CA 63.483 63.483 61.342 2.141 RESID 55 (Y): CB 38.826 38.826 37.498 1.328 RESID 55 (Y): H 8.466 8.466 7.366 1.100 RESID 56 (L): N 121.122 121.122 120.093 1.029 RESID 56 (L): C 178.438 178.438 178.920 -0.482 RESID 56 (L): CA 58.625 58.625 57.215 1.410 RESID 56 (L): CB 41.698 41.698 41.755 -0.056 RESID 56 (L): H 8.445 8.445 8.465 -0.020 RESID 57 (G): N 105.294 105.294 107.015 -1.721 RESID 57 (G): C 175.796 175.796 175.744 0.052 RESID 57 (G): CA 46.882 46.882 47.394 -0.512 RESID 57 (G): H 7.630 7.630 8.314 -0.684 RESID 58 (Q): N 119.080 119.080 121.532 -2.452 RESID 58 (Q): HA 3.831 3.831 4.029 -0.198 RESID 58 (Q): C 177.478 177.478 177.893 -0.415 RESID 58 (Q): CA 58.471 58.471 58.374 0.097 RESID 58 (Q): CB 28.358 28.358 28.235 0.123 RESID 58 (Q): H 7.682 7.682 7.961 -0.279 RESID 59 (Y): N 121.140 121.140 122.768 -1.628 RESID 59 (Y): HA 3.809 3.809 4.185 -0.376 RESID 59 (Y): C 176.215 176.215 177.400 -1.185 RESID 59 (Y): CA 62.349 62.349 62.255 0.094 RESID 59 (Y): CB 38.397 38.397 38.671 -0.274 RESID 59 (Y): H 8.515 8.515 8.103 0.412 RESID 60 (I): N 116.941 116.941 119.498 -2.557 RESID 60 (I): HA 3.282 3.282 3.655 -0.373 RESID 60 (I): C 177.952 177.952 178.282 -0.330 RESID 60 (I): CA 65.516 65.516 65.797 -0.281 RESID 60 (I): CB 38.334 38.334 37.954 0.380 RESID 60 (I): H 7.589 7.589 8.638 -1.049 RESID 61 (M): N 115.944 115.944 119.020 -3.076 RESID 61 (M): HA 4.511 4.511 4.341 0.170 RESID 61 (M): C 180.579 180.579 177.866 2.713 RESID 61 (M): CA 57.598 57.598 58.393 -0.795 RESID 61 (M): CB 31.334 31.334 32.613 -1.279 RESID 61 (M): H 7.736 7.736 8.040 -0.304 RESID 62 (V): N 121.027 121.027 120.184 0.843 RESID 62 (V): HA 3.835 3.835 3.709 0.126 RESID 62 (V): C 178.786 178.786 177.989 0.797 RESID 62 (V): CA 65.635 65.635 65.157 0.478 RESID 62 (V): CB 31.692 31.692 31.459 0.233 RESID 62 (V): H 9.046 9.046 8.243 0.803 RESID 63 (K): N 116.925 116.925 117.509 -0.584 RESID 63 (K): HA 4.055 4.055 3.984 0.071 RESID 63 (K): C 174.784 174.784 176.239 -1.455 RESID 63 (K): CA 55.877 55.877 55.894 -0.017 RESID 63 (K): CB 31.179 31.179 32.052 -0.873 RESID 63 (K): H 7.835 7.835 8.191 -0.356 RESID 64 (Q): N 115.390 115.390 113.739 1.651 RESID 64 (Q): HA 3.652 3.652 3.735 -0.083 RESID 64 (Q): C 175.550 175.550 175.066 0.484 RESID 64 (Q): CA 56.698 56.698 56.420 0.278 RESID 64 (Q): CB 26.101 26.101 25.406 0.695 RESID 64 (Q): H 7.664 7.664 8.049 -0.385 RESID 65 (L): N 115.745 115.745 116.581 -0.836 RESID 65 (L): HA 4.443 4.443 4.253 0.190 RESID 65 (L): C 175.979 175.979 177.036 -1.057 RESID 65 (L): CA 54.475 54.475 54.569 -0.094 RESID 65 (L): CB 41.665 41.665 42.205 -0.540 RESID 65 (L): H 8.060 8.060 7.359 0.701 RESID 66 (Y): N 113.559 113.559 115.692 -2.133 RESID 66 (Y): HA 5.270 5.270 4.780 0.490 RESID 66 (Y): C 174.107 174.107 175.736 -1.629 RESID 66 (Y): CA 54.569 54.569 55.150 -0.581 RESID 66 (Y): CB 39.535 39.535 39.135 0.400 RESID 66 (Y): H 6.881 6.881 6.769 0.112 RESID 67 (D): N 122.377 122.377 119.999 2.378 RESID 67 (D): HA 4.428 4.428 4.708 -0.280 RESID 67 (D): C 176.779 176.779 177.594 -0.815 RESID 67 (D): CA 53.867 53.867 53.971 -0.104 RESID 67 (D): CB 43.117 43.117 43.340 -0.223 RESID 67 (D): H 8.311 8.311 8.266 0.045 RESID 68 (Q): N 123.286 123.286 121.533 1.753 RESID 68 (Q): HA 3.891 3.891 4.232 -0.341 RESID 68 (Q): C 177.122 177.122 177.466 -0.344 RESID 68 (Q): CA 58.767 58.767 58.129 0.638 RESID 68 (Q): CB 28.883 28.883 28.608 0.275 RESID 68 (Q): H 8.564 8.564 8.797 -0.233 RESID 69 (Q): N 115.517 115.517 116.552 -1.035 RESID 69 (Q): HA 4.338 4.338 4.466 -0.128 RESID 69 (Q): C 176.272 176.272 176.687 -0.415 RESID 69 (Q): CA 56.914 56.914 56.462 0.452 RESID 69 (Q): CB 29.828 29.828 30.553 -0.725 RESID 69 (Q): H 8.365 8.365 8.554 -0.189 RESID 70 (E): N 122.421 122.421 121.350 1.071 RESID 70 (E): HA 4.472 4.472 4.711 -0.239 RESID 70 (E): C 175.832 175.832 176.253 -0.421 RESID 70 (E): CA 54.974 54.974 55.338 -0.364 RESID 70 (E): CB 29.537 29.537 28.589 0.948 RESID 70 (E): H 8.227 8.227 8.723 -0.496 RESID 71 (Q): N 119.320 119.320 121.297 -1.977 RESID 71 (Q): HA 4.436 4.436 3.894 0.542 RESID 71 (Q): C 174.308 174.308 176.189 -1.881 RESID 71 (Q): CA 59.391 59.391 58.284 1.107 RESID 71 (Q): CB 28.075 28.075 28.520 -0.445 RESID 71 (Q): H 8.209 8.209 8.507 -0.298 RESID 72 (H): N 109.930 109.930 114.202 -4.272 RESID 72 (H): HA 4.193 4.193 4.517 -0.324 RESID 72 (H): C 173.866 173.866 174.560 -0.694 RESID 72 (H): CA 56.032 56.032 55.800 0.232 RESID 72 (H): CB 31.037 31.037 29.947 1.090 RESID 72 (H): H 7.392 7.392 8.292 -0.900 RESID 73 (M): N 119.471 119.471 120.653 -1.182 RESID 73 (M): HA 4.592 4.592 4.057 0.535 RESID 73 (M): C 174.242 174.242 174.095 0.147 RESID 73 (M): CA 52.955 52.955 54.251 -1.296 RESID 73 (M): CB 31.351 31.351 33.278 -1.927 RESID 73 (M): H 7.693 7.693 7.518 0.175 RESID 74 (V): N 122.811 122.811 126.831 -4.020 RESID 74 (V): HA 3.925 3.925 4.114 -0.189 RESID 74 (V): C 174.851 174.851 173.641 1.210 RESID 74 (V): CA 61.355 61.355 60.526 0.829 RESID 74 (V): CB 32.479 32.479 32.648 -0.169 RESID 74 (V): H 8.444 8.444 8.499 -0.055 RESID 75 (Y): N 125.895 125.895 125.079 0.816 RESID 75 (Y): HA 4.766 4.766 4.823 -0.057 RESID 75 (Y): C 174.923 174.923 175.613 -0.690 RESID 75 (Y): CA 57.567 57.567 57.976 -0.409 RESID 75 (Y): CB 38.494 38.494 40.956 -2.462 RESID 75 (Y): H 8.253 8.253 8.298 -0.045 RESID 76 (C): N 116.829 116.829 118.430 -1.601 RESID 76 (C): HA 4.748 4.748 4.718 0.030 RESID 76 (C): C 174.231 174.231 174.366 -0.135 RESID 76 (C): CA 55.950 55.950 58.374 -2.424 RESID 76 (C): CB 29.488 29.488 30.467 -0.979 RESID 76 (C): H 8.269 8.269 8.961 -0.692 RESID 77 (G): N 111.816 111.816 108.916 2.900 RESID 77 (G): C 174.662 174.662 175.500 -0.838 RESID 77 (G): CA 47.002 47.002 46.466 0.536 RESID 77 (G): H 8.506 8.506 8.250 0.256 RESID 78 (G): N 113.070 113.070 115.252 -2.182 RESID 78 (G): C 172.811 172.811 173.947 -1.136 RESID 78 (G): CA 45.562 45.562 44.970 0.592 RESID 78 (G): H 8.893 8.893 9.245 -0.352 RESID 79 (D): N 119.638 119.638 119.730 -0.092 RESID 79 (D): HA 4.889 4.889 4.920 -0.031 RESID 79 (D): C 176.302 176.302 177.434 -1.132 RESID 79 (D): CA 52.930 52.930 52.910 0.020 RESID 79 (D): CB 47.082 47.082 42.799 4.283 RESID 79 (D): H 7.797 7.797 7.720 0.077 RESID 80 (L): N 128.693 128.693 124.337 4.356 RESID 80 (L): HA 4.074 4.074 4.100 -0.026 RESID 80 (L): C 179.059 179.059 178.829 0.230 RESID 80 (L): CA 58.408 58.408 57.725 0.683 RESID 80 (L): CB 42.289 42.289 42.018 0.271 RESID 80 (L): H 8.587 8.587 8.957 -0.370 RESID 81 (L): N 118.808 118.808 120.302 -1.494 RESID 81 (L): HA 3.871 3.871 4.028 -0.157 RESID 81 (L): C 178.542 178.542 178.218 0.324 RESID 81 (L): CA 58.456 58.456 57.599 0.857 RESID 81 (L): CB 42.517 42.517 41.502 1.015 RESID 81 (L): H 9.987 9.987 9.283 0.704 RESID 82 (G): N 105.718 105.718 106.608 -0.890 RESID 82 (G): C 176.907 176.907 175.932 0.975 RESID 82 (G): CA 47.887 47.887 47.265 0.622 RESID 82 (G): H 7.572 7.572 7.895 -0.323 RESID 83 (E): N 121.784 121.784 122.270 -0.486 RESID 83 (E): HA 3.988 3.988 4.145 -0.157 RESID 83 (E): C 179.215 179.215 178.557 0.658 RESID 83 (E): CA 58.838 58.838 58.471 0.367 RESID 83 (E): CB 29.385 29.385 29.370 0.015 RESID 83 (E): H 7.531 7.531 7.916 -0.385 RESID 84 (L): N 118.571 118.571 119.683 -1.112 RESID 84 (L): HA 4.035 4.035 4.090 -0.055 RESID 84 (L): C 178.842 178.842 178.000 0.842 RESID 84 (L): CA 57.207 57.207 57.007 0.200 RESID 84 (L): CB 42.255 42.255 42.196 0.059 RESID 84 (L): H 7.726 7.726 7.913 -0.187 RESID 85 (L): N 115.231 115.231 114.791 0.440 RESID 85 (L): HA 3.819 3.819 4.183 -0.364 RESID 85 (L): C 177.773 177.773 177.659 0.114 RESID 85 (L): CA 55.997 55.997 55.412 0.585 RESID 85 (L): CB 43.697 43.697 42.717 0.980 RESID 85 (L): H 8.098 8.098 7.994 0.104 RESID 86 (G): N 107.700 107.700 106.048 1.652 RESID 86 (G): C 174.143 174.143 174.347 -0.204 RESID 86 (G): CA 46.221 46.221 45.615 0.606 RESID 86 (G): H 7.993 7.993 8.218 -0.225 RESID 87 (R): N 113.457 113.457 119.684 -6.227 RESID 87 (R): HA 4.655 4.655 4.629 0.026 RESID 87 (R): C 174.720 174.720 175.603 -0.883 RESID 87 (R): CA 54.040 54.040 54.929 -0.889 RESID 87 (R): CB 34.139 34.139 32.804 1.335 RESID 87 (R): H 7.420 7.420 7.555 -0.135 RESID 88 (Q): N 116.390 116.390 121.449 -5.059 RESID 88 (Q): HA 4.074 4.074 4.436 -0.362 RESID 88 (Q): C 175.946 175.946 174.408 1.538 RESID 88 (Q): CA 56.932 56.932 56.283 0.648 RESID 88 (Q): CB 29.695 29.695 29.596 0.099 RESID 88 (Q): H 8.680 8.680 8.735 -0.055 RESID 89 (S): N 110.868 110.868 111.084 -0.216 RESID 89 (S): HA 5.434 5.434 5.303 0.131 RESID 89 (S): C 173.062 173.062 173.192 -0.130 RESID 89 (S): CA 56.819 56.819 56.280 0.539 RESID 89 (S): CB 66.322 66.322 66.452 -0.130 RESID 89 (S): H 7.643 7.643 7.505 0.138 RESID 90 (F): N 115.543 115.543 116.821 -1.278 RESID 90 (F): HA 4.696 4.696 4.985 -0.289 RESID 90 (F): C 170.352 170.352 172.917 -2.565 RESID 90 (F): CA 57.382 57.382 57.165 0.217 RESID 90 (F): CB 40.007 40.007 40.973 -0.966 RESID 90 (F): H 8.563 8.563 8.684 -0.121 RESID 91 (S): N 113.760 113.760 113.279 0.481 RESID 91 (S): HA 5.360 5.360 5.104 0.256 RESID 91 (S): CA 54.621 54.621 56.468 -1.847 RESID 91 (S): CB 65.235 65.235 67.043 -1.808 RESID 91 (S): H 8.971 8.971 8.544 0.427 RESID 92 (V): HA 3.897 3.897 3.897 0.000 RESID 92 (V): CA 64.112 64.112 65.544 -1.432 RESID 92 (V): CB 31.017 31.017 32.070 -1.053 RESID 93 (K): N 116.633 116.633 118.843 -2.210 RESID 93 (K): HA 3.965 3.965 4.351 -0.386 RESID 93 (K): C 177.088 177.088 176.839 0.249 RESID 93 (K): CA 57.231 57.231 57.247 -0.016 RESID 93 (K): CB 32.007 32.007 33.404 -1.397 RESID 93 (K): H 8.072 8.072 7.831 0.241 RESID 94 (D): N 115.257 115.257 120.901 -5.644 RESID 94 (D): HA 4.975 4.975 5.213 -0.238 RESID 94 (D): CA 51.255 51.255 51.141 0.114 RESID 94 (D): CB 41.242 41.242 42.156 -0.914 RESID 94 (D): H 7.449 7.449 8.159 -0.710 RESID 95 (P): HA 4.427 4.427 4.801 -0.374 RESID 95 (P): CA 63.352 63.352 63.644 -0.292 RESID 95 (P): CB 32.055 32.055 32.507 -0.452 RESID 96 (S): N 118.817 118.817 117.571 1.246 RESID 96 (S): HA 4.222 4.222 4.501 -0.279 RESID 96 (S): CA 64.292 64.292 63.793 0.499 RESID 96 (S): CB 61.726 61.726 61.015 0.711 RESID 96 (S): H 8.060 8.060 8.004 0.056 RESID 97 (P): HA 4.351 4.351 4.207 0.144 RESID 97 (P): CA 65.764 65.764 65.653 0.111 RESID 97 (P): CB 31.316 31.316 31.497 -0.181 RESID 98 (L): N 117.964 117.964 118.774 -0.810 RESID 98 (L): HA 3.628 3.628 3.855 -0.227 RESID 98 (L): CA 57.147 57.147 57.493 -0.346 RESID 98 (L): CB 41.472 41.472 41.769 -0.297 RESID 98 (L): H 7.127 7.127 7.853 -0.726 RESID 99 (Y): N 118.182 118.182 117.095 1.087 RESID 99 (Y): HA 4.160 4.160 4.099 0.061 RESID 99 (Y): C 178.914 178.914 178.148 0.766 RESID 99 (Y): CA 60.912 60.912 61.853 -0.941 RESID 99 (Y): CB 36.928 36.928 37.724 -0.796 RESID 99 (Y): H 7.594 7.594 7.483 0.111 RESID 100 (D): N 119.704 119.704 119.972 -0.268 RESID 100 (D): HA 4.322 4.322 4.367 -0.045 RESID 100 (D): C 177.737 177.737 178.064 -0.327 RESID 100 (D): CA 57.639 57.639 57.361 0.278 RESID 100 (D): CB 40.893 40.893 40.759 0.134 RESID 100 (D): H 8.262 8.262 8.688 -0.426 RESID 101 (M): N 118.844 118.844 117.633 1.211 RESID 101 (M): HA 3.974 3.974 4.226 -0.252 RESID 101 (M): C 180.080 180.080 177.328 2.752 RESID 101 (M): CA 59.109 59.109 58.369 0.740 RESID 101 (M): CB 31.566 31.566 32.745 -1.179 RESID 101 (M): H 7.276 7.276 7.245 0.031 RESID 102 (L): N 121.869 121.869 118.367 3.502 RESID 102 (L): HA 3.702 3.702 4.188 -0.486 RESID 102 (L): C 178.566 178.566 178.824 -0.258 RESID 102 (L): CA 58.646 58.646 56.568 2.078 RESID 102 (L): CB 41.243 41.243 41.964 -0.721 RESID 102 (L): H 8.497 8.497 7.873 0.624 RESID 103 (R): N 117.292 117.292 118.892 -1.600 RESID 103 (R): HA 3.960 3.960 4.367 -0.407 RESID 103 (R): C 178.818 178.818 177.789 1.029 RESID 103 (R): CA 59.269 59.269 58.074 1.195 RESID 103 (R): CB 30.031 30.031 29.306 0.725 RESID 103 (R): H 7.902 7.902 8.492 -0.590 RESID 104 (K): N 114.385 114.385 118.191 -3.806 RESID 104 (K): HA 4.230 4.230 4.111 0.119 RESID 104 (K): C 177.556 177.556 177.626 -0.070 RESID 104 (K): CA 57.648 57.648 58.223 -0.575 RESID 104 (K): CB 34.160 34.160 32.418 1.742 RESID 104 (K): H 7.176 7.176 8.105 -0.929 RESID 105 (N): N 114.310 114.310 116.972 -2.662 RESID 105 (N): HA 4.748 4.748 4.588 0.160 RESID 105 (N): C 172.822 172.822 175.623 -2.801 RESID 105 (N): CA 54.721 54.721 55.011 -0.290 RESID 105 (N): CB 42.360 42.360 39.879 2.481 RESID 105 (N): H 7.669 7.669 7.754 -0.085 RESID 106 (L): N 118.690 118.690 118.019 0.671 RESID 106 (L): HA 4.740 4.740 4.796 -0.056 RESID 106 (L): C 175.658 175.658 175.973 -0.315 RESID 106 (L): CA 54.270 54.270 53.961 0.309 RESID 106 (L): CB 43.390 43.390 44.394 -1.004 RESID 106 (L): H 7.464 7.464 7.761 -0.297 RESID 107 (V): N 122.918 122.918 122.156 0.762 RESID 107 (V): HA 4.195 4.195 4.069 0.126 RESID 107 (V): C 176.054 176.054 176.263 -0.209 RESID 107 (V): CA 62.107 62.107 63.970 -1.863 RESID 107 (V): CB 33.327 33.327 31.452 1.875 RESID 107 (V): H 8.201 8.201 8.430 -0.229 RESID 108 (T): N 121.137 121.137 120.730 0.407 RESID 108 (T): HA 4.333 4.333 4.524 -0.191 RESID 108 (T): C 174.216 174.216 173.654 0.562 RESID 108 (T): CA 62.534 62.534 60.814 1.720 RESID 108 (T): CB 69.689 69.689 69.719 -0.030 RESID 108 (T): H 8.532 8.532 8.258 0.274 RESID 109 (L): N 125.668 125.668 122.881 2.787 RESID 109 (L): HA 4.356 4.356 4.338 0.018 RESID 109 (L): C 176.523 176.523 175.410 1.113 RESID 109 (L): CA 54.909 54.909 55.185 -0.276 RESID 109 (L): CB 42.289 42.289 42.411 -0.122 RESID 109 (L): H 8.322 8.322 8.320 0.002 RESID 110 (A): N 125.196 125.196 121.135 4.061 RESID 110 (A): HA 4.365 4.365 4.276 0.089 RESID 110 (A): C 176.847 176.847 176.820 0.027 RESID 110 (A): CA 52.445 52.445 51.569 0.876 RESID 110 (A): CB 19.617 19.617 19.773 -0.156 RESID 110 (A): H 8.265 8.265 8.266 -0.001 N HA C CA CB H RESID 25 (N): 1.315 0.021 0.045 -0.009 1.248 -0.136 RESID 26 (Q): 1.462 -0.008 0.019 1.829 0.427 0.489 RESID 27 (V): -0.841 0.617 -1.614 -2.198 2.920 1.415 RESID 28 (R): 1.368 0.812 ----- -1.379 1.060 0.345 RESID 29 (P): ----- 0.380 ----- -0.334 -1.998 ----- RESID 30 (K): 1.823 -0.221 -0.650 2.441 0.066 0.275 RESID 31 (L): -2.884 0.058 ----- 0.414 0.153 -0.234 RESID 32 (P): ----- -0.138 ----- 0.900 0.110 ----- RESID 33 (L): -5.198 -0.242 -0.989 -0.590 0.113 -0.874 RESID 34 (L): 0.821 -0.444 -0.757 -0.189 -0.117 -0.232 RESID 35 (K): -3.769 -0.155 1.454 0.431 0.321 0.005 RESID 36 (I): 1.221 -0.555 -1.382 -0.536 -0.487 -0.678 RESID 37 (L): -1.913 -0.530 0.837 1.317 -1.349 0.116 RESID 38 (H): -1.589 0.398 2.072 -2.126 0.462 0.005 RESID 39 (A): 3.452 0.020 0.757 0.657 -0.711 -0.173 RESID 40 (A): -1.239 -0.039 -1.069 0.924 1.153 0.188 RESID 41 (G): -2.765 ----- 0.164 -0.758 ----- -0.286 RESID 42 (A): 1.601 -0.191 -0.334 1.136 -0.580 -0.105 RESID 43 (Q): -0.874 -0.361 -0.637 -0.283 2.449 0.292 RESID 44 (G): -2.506 ----- 0.665 -1.119 ----- -0.184 RESID 45 (E): -6.254 0.916 -1.263 1.910 2.222 0.061 RESID 46 (M): -7.054 0.565 0.203 -1.284 4.097 -0.495 RESID 47 (F): 3.762 0.197 1.937 1.998 7.434 0.602 RESID 48 (T): -4.041 0.364 0.167 -1.676 1.401 0.692 RESID 49 (V): -0.371 -0.245 -0.005 0.658 0.040 0.022 RESID 50 (K): 1.918 -0.105 1.595 1.067 0.835 -0.508 RESID 51 (E): -0.180 -0.028 -0.216 1.301 1.512 0.111 RESID 52 (V): 2.040 -0.818 -0.724 1.415 -0.517 -0.048 RESID 53 (M): -2.152 0.130 1.536 -0.982 0.422 -0.020 RESID 54 (H): -2.635 -0.033 1.569 -0.065 1.037 0.751 RESID 55 (Y): -1.482 0.000 -0.898 2.141 1.328 1.100 RESID 56 (L): 1.029 ----- -0.482 1.410 -0.056 -0.020 RESID 57 (G): -1.721 ----- 0.052 -0.512 ----- -0.684 RESID 58 (Q): -2.452 -0.198 -0.415 0.097 0.123 -0.279 RESID 59 (Y): -1.628 -0.376 -1.185 0.094 -0.274 0.412 RESID 60 (I): -2.557 -0.373 -0.330 -0.281 0.380 -1.049 RESID 61 (M): -3.076 0.170 2.713 -0.795 -1.279 -0.304 RESID 62 (V): 0.843 0.126 0.797 0.478 0.233 0.803 RESID 63 (K): -0.584 0.071 -1.455 -0.017 -0.873 -0.356 RESID 64 (Q): 1.651 -0.083 0.484 0.278 0.695 -0.385 RESID 65 (L): -0.836 0.190 -1.057 -0.094 -0.540 0.701 RESID 66 (Y): -2.133 0.490 -1.629 -0.581 0.400 0.112 RESID 67 (D): 2.378 -0.280 -0.815 -0.104 -0.223 0.045 RESID 68 (Q): 1.753 -0.341 -0.344 0.638 0.275 -0.233 RESID 69 (Q): -1.035 -0.128 -0.415 0.452 -0.725 -0.189 RESID 70 (E): 1.071 -0.239 -0.421 -0.364 0.948 -0.496 RESID 71 (Q): -1.977 0.542 -1.881 1.107 -0.445 -0.298 RESID 72 (H): -4.272 -0.324 -0.694 0.232 1.090 -0.900 RESID 73 (M): -1.182 0.535 0.147 -1.296 -1.927 0.175 RESID 74 (V): -4.020 -0.189 1.210 0.829 -0.169 -0.055 RESID 75 (Y): 0.816 -0.057 -0.690 -0.409 -2.462 -0.045 RESID 76 (C): -1.601 0.030 -0.135 -2.424 -0.979 -0.692 RESID 77 (G): 2.900 ----- -0.838 0.536 ----- 0.256 RESID 78 (G): -2.182 ----- -1.136 0.592 ----- -0.352 RESID 79 (D): -0.092 -0.031 -1.132 0.020 4.283 0.077 RESID 80 (L): 4.356 -0.026 0.230 0.683 0.271 -0.370 RESID 81 (L): -1.494 -0.157 0.324 0.857 1.015 0.704 RESID 82 (G): -0.890 ----- 0.975 0.622 ----- -0.323 RESID 83 (E): -0.486 -0.157 0.658 0.367 0.015 -0.385 RESID 84 (L): -1.112 -0.055 0.842 0.200 0.059 -0.187 RESID 85 (L): 0.440 -0.364 0.114 0.585 0.980 0.104 RESID 86 (G): 1.652 ----- -0.204 0.606 ----- -0.225 RESID 87 (R): -6.227 0.026 -0.883 -0.889 1.335 -0.135 RESID 88 (Q): -5.059 -0.362 1.538 0.648 0.099 -0.055 RESID 89 (S): -0.216 0.131 -0.130 0.539 -0.130 0.138 RESID 90 (F): -1.278 -0.289 -2.565 0.217 -0.966 -0.121 RESID 91 (S): 0.481 0.256 ----- -1.847 -1.808 0.427 RESID 92 (V): ----- 0.000 ----- -1.432 -1.053 ----- RESID 93 (K): -2.210 -0.386 0.249 -0.016 -1.397 0.241 RESID 94 (D): -5.644 -0.238 ----- 0.114 -0.914 -0.710 RESID 95 (P): ----- -0.374 ----- -0.292 -0.452 ----- RESID 96 (S): 1.246 -0.279 ----- 0.499 0.711 0.056 RESID 97 (P): ----- 0.144 ----- 0.111 -0.181 ----- RESID 98 (L): -0.810 -0.227 ----- -0.346 -0.297 -0.726 RESID 99 (Y): 1.087 0.061 0.766 -0.941 -0.796 0.111 RESID 100 (D): -0.268 -0.045 -0.327 0.278 0.134 -0.426 RESID 101 (M): 1.211 -0.252 2.752 0.740 -1.179 0.031 RESID 102 (L): 3.502 -0.486 -0.258 2.078 -0.721 0.624 RESID 103 (R): -1.600 -0.407 1.029 1.195 0.725 -0.590 RESID 104 (K): -3.806 0.119 -0.070 -0.575 1.742 -0.929 RESID 105 (N): -2.662 0.160 -2.801 -0.290 2.481 -0.085 RESID 106 (L): 0.671 -0.056 -0.315 0.309 -1.004 -0.297 RESID 107 (V): 0.762 0.126 -0.209 -1.863 1.875 -0.229 RESID 108 (T): 0.407 -0.191 0.562 1.720 -0.030 0.274 RESID 109 (L): 2.787 0.018 1.113 -0.276 -0.122 0.002 RESID 110 (A): 4.061 0.089 0.027 0.876 -0.156 -0.001 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 82 Average Difference: 0.655 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 93 Average Difference: -0.008 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 76 Average Difference: 0.047 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 87 Average Difference: -0.150 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 80 Average Difference: -0.286 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 82 Average Difference: 0.048 +/- 0.455 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.906 1.863 RESID 24 (I): HA 4.149 4.149 4.298 -0.149 RESID 24 (I): C 175.650 175.650 176.315 -0.665 RESID 24 (I): CA 61.085 61.085 61.169 -0.084 RESID 24 (I): CB 38.887 38.887 38.706 0.181 RESID 24 (I): H 8.127 8.127 7.751 0.376 RESID 25 (N): N 121.926 121.926 121.789 0.137 RESID 25 (N): HA 4.717 4.717 4.698 0.019 RESID 25 (N): C 174.775 174.775 174.406 0.369 RESID 25 (N): CA 53.316 53.316 53.440 -0.124 RESID 25 (N): CB 39.252 39.252 37.997 1.255 RESID 25 (N): H 8.441 8.441 8.599 -0.158 RESID 26 (Q): N 118.882 118.882 117.167 1.715 RESID 26 (Q): HA 4.569 4.569 4.588 -0.019 RESID 26 (Q): C 175.291 175.291 175.171 0.120 RESID 26 (Q): CA 55.531 55.531 53.305 2.226 RESID 26 (Q): CB 31.943 31.943 30.742 1.201 RESID 26 (Q): H 8.206 8.206 7.599 0.607 RESID 27 (V): N 114.037 114.037 119.132 -5.095 RESID 27 (V): HA 4.849 4.849 4.008 0.841 RESID 27 (V): C 173.900 173.900 175.247 -1.347 RESID 27 (V): CA 58.943 58.943 61.615 -2.672 RESID 27 (V): CB 35.761 35.761 32.624 3.137 RESID 27 (V): H 9.411 9.411 7.995 1.416 RESID 28 (R): N 121.820 121.820 121.295 0.525 RESID 28 (R): HA 5.453 5.453 4.584 0.869 RESID 28 (R): CA 52.421 52.421 53.991 -1.570 RESID 28 (R): CB 33.438 33.438 32.124 1.314 RESID 28 (R): H 8.904 8.904 8.471 0.433 RESID 29 (P): HA 4.996 4.996 4.597 0.399 RESID 29 (P): CA 61.767 61.767 62.174 -0.407 RESID 29 (P): CB 32.078 32.078 34.156 -2.078 RESID 30 (K): N 121.343 121.343 118.920 2.423 RESID 30 (K): HA 4.202 4.202 4.475 -0.273 RESID 30 (K): C 177.557 177.557 177.827 -0.270 RESID 30 (K): CA 57.645 57.645 54.916 2.729 RESID 30 (K): CB 33.858 33.858 34.336 -0.478 RESID 30 (K): H 8.479 8.479 8.191 0.288 RESID 31 (L): N 121.732 121.732 124.941 -3.209 RESID 31 (L): HA 4.066 4.066 4.046 0.020 RESID 31 (L): CA 59.993 59.993 59.097 0.896 RESID 31 (L): CB 39.677 39.677 39.762 -0.085 RESID 31 (L): H 8.621 8.621 8.792 -0.171 RESID 32 (P): HA 4.135 4.135 4.256 -0.121 RESID 32 (P): CA 66.355 66.355 65.481 0.874 RESID 32 (P): CB 31.303 31.303 31.136 0.167 RESID 33 (L): N 113.389 113.389 118.891 -5.502 RESID 33 (L): HA 3.982 3.982 4.169 -0.187 RESID 33 (L): C 177.726 177.726 178.838 -1.112 RESID 33 (L): CA 55.985 55.985 56.865 -0.880 RESID 33 (L): CB 41.687 41.687 41.358 0.329 RESID 33 (L): H 6.601 6.601 7.504 -0.903 RESID 34 (L): N 121.911 121.911 120.797 1.114 RESID 34 (L): HA 3.399 3.399 3.823 -0.424 RESID 34 (L): C 177.467 177.467 178.148 -0.681 RESID 34 (L): CA 58.071 58.071 58.158 -0.087 RESID 34 (L): CB 41.726 41.726 41.757 -0.031 RESID 34 (L): H 8.414 8.414 8.560 -0.146 RESID 35 (K): N 115.046 115.046 119.240 -4.194 RESID 35 (K): HA 3.807 3.807 3.954 -0.147 RESID 35 (K): C 180.207 180.207 178.756 1.451 RESID 35 (K): CA 59.830 59.830 59.421 0.409 RESID 35 (K): CB 32.193 32.193 31.796 0.397 RESID 35 (K): H 7.981 7.981 7.520 0.461 RESID 36 (I): N 120.133 120.133 119.160 0.973 RESID 36 (I): HA 3.315 3.315 3.856 -0.541 RESID 36 (I): C 176.418 176.418 177.841 -1.423 RESID 36 (I): CA 64.315 64.315 64.852 -0.537 RESID 36 (I): CB 37.373 37.373 37.767 -0.394 RESID 36 (I): H 6.749 6.749 7.366 -0.617 RESID 37 (L): N 116.871 116.871 119.584 -2.713 RESID 37 (L): HA 3.535 3.535 3.935 -0.400 RESID 37 (L): C 180.263 180.263 179.105 1.158 RESID 37 (L): CA 58.102 58.102 57.310 0.792 RESID 37 (L): CB 38.981 38.981 40.621 -1.641 RESID 37 (L): H 7.643 7.643 7.533 0.110 RESID 38 (H): N 117.736 117.736 119.018 -1.282 RESID 38 (H): HA 4.662 4.662 4.311 0.351 RESID 38 (H): C 179.936 179.936 178.087 1.849 RESID 38 (H): CA 57.124 57.124 58.813 -1.689 RESID 38 (H): CB 30.617 30.617 30.034 0.583 RESID 38 (H): H 8.939 8.939 8.840 0.099 RESID 39 (A): N 124.182 124.182 121.706 2.476 RESID 39 (A): HA 4.254 4.254 4.233 0.021 RESID 39 (A): C 178.764 178.764 178.464 0.300 RESID 39 (A): CA 54.902 54.902 54.474 0.428 RESID 39 (A): CB 17.989 17.989 18.473 -0.484 RESID 39 (A): H 7.960 7.960 8.234 -0.274 RESID 40 (A): N 118.208 118.208 118.606 -0.398 RESID 40 (A): HA 4.422 4.422 4.415 0.007 RESID 40 (A): C 176.261 176.261 177.294 -1.033 RESID 40 (A): CA 51.956 51.956 51.605 0.351 RESID 40 (A): CB 20.906 20.906 19.309 1.597 RESID 40 (A): H 7.652 7.652 7.517 0.135 RESID 41 (G): N 104.057 104.057 106.107 -2.050 RESID 41 (G): C 174.412 174.412 174.175 0.237 RESID 41 (G): CA 44.740 44.740 45.497 -0.757 RESID 41 (G): H 7.687 7.687 7.889 -0.202 RESID 42 (A): N 123.727 123.727 122.974 0.753 RESID 42 (A): HA 3.637 3.637 4.077 -0.440 RESID 42 (A): C 175.956 175.956 175.684 0.272 RESID 42 (A): CA 52.536 52.536 50.899 1.637 RESID 42 (A): CB 19.127 19.127 19.596 -0.469 RESID 42 (A): H 7.569 7.569 8.053 -0.484 RESID 43 (Q): N 117.659 117.659 118.108 -0.449 RESID 43 (Q): HA 4.379 4.379 4.891 -0.512 RESID 43 (Q): C 175.528 175.528 176.031 -0.503 RESID 43 (Q): CA 54.500 54.500 54.266 0.234 RESID 43 (Q): CB 31.835 31.835 29.361 2.474 RESID 43 (Q): H 8.537 8.537 8.259 0.278 RESID 44 (G): N 108.246 108.246 113.597 -5.351 RESID 44 (G): C 174.073 174.073 172.910 1.163 RESID 44 (G): CA 44.500 44.500 45.270 -0.770 RESID 44 (G): H 8.545 8.545 8.452 0.093 RESID 45 (E): N 114.649 114.649 120.394 -5.745 RESID 45 (E): HA 4.610 4.610 3.386 1.224 RESID 45 (E): C 174.007 174.007 175.400 -1.393 RESID 45 (E): CA 56.851 56.851 54.863 1.988 RESID 45 (E): CB 32.797 32.797 29.705 3.092 RESID 45 (E): H 8.309 8.309 8.331 -0.022 RESID 46 (M): N 115.512 115.512 122.467 -6.955 RESID 46 (M): HA 5.060 5.060 4.491 0.569 RESID 46 (M): C 174.637 174.637 174.557 0.080 RESID 46 (M): CA 54.012 54.012 55.316 -1.304 RESID 46 (M): CB 35.618 35.618 31.448 4.170 RESID 46 (M): H 6.881 6.881 7.748 -0.867 RESID 47 (F): N 119.006 119.006 115.656 3.350 RESID 47 (F): HA 5.102 5.102 4.941 0.161 RESID 47 (F): C 175.742 175.742 173.648 2.094 RESID 47 (F): CA 57.167 57.167 55.358 1.809 RESID 47 (F): CB 46.737 46.737 39.473 7.264 RESID 47 (F): H 8.618 8.618 8.007 0.611 RESID 48 (T): N 110.826 110.826 114.388 -3.562 RESID 48 (T): HA 4.979 4.979 4.547 0.432 RESID 48 (T): C 176.666 176.666 175.986 0.680 RESID 48 (T): CA 60.870 60.870 61.708 -0.838 RESID 48 (T): CB 70.941 70.941 69.647 1.294 RESID 48 (T): H 9.140 9.140 8.452 0.688 RESID 49 (V): N 121.955 121.955 121.698 0.257 RESID 49 (V): HA 3.386 3.386 3.655 -0.269 RESID 49 (V): C 177.726 177.726 177.893 -0.167 RESID 49 (V): CA 68.091 68.091 67.241 0.850 RESID 49 (V): CB 31.332 31.332 31.424 -0.092 RESID 49 (V): H 9.104 9.104 8.884 0.220 RESID 50 (K): N 118.624 118.624 116.981 1.643 RESID 50 (K): HA 3.952 3.952 4.082 -0.130 RESID 50 (K): C 180.060 180.060 178.460 1.600 RESID 50 (K): CA 60.196 60.196 58.943 1.253 RESID 50 (K): CB 32.557 32.557 31.777 0.780 RESID 50 (K): H 8.168 8.168 8.546 -0.378 RESID 51 (E): N 119.782 119.782 119.965 -0.183 RESID 51 (E): HA 4.038 4.038 4.028 0.010 RESID 51 (E): C 178.583 178.583 178.722 -0.139 RESID 51 (E): CA 59.622 59.622 58.209 1.413 RESID 51 (E): CB 31.206 31.206 29.626 1.580 RESID 51 (E): H 7.884 7.884 7.719 0.165 RESID 52 (V): N 119.239 119.239 117.253 1.986 RESID 52 (V): HA 3.253 3.253 4.012 -0.759 RESID 52 (V): C 177.546 177.546 178.147 -0.601 RESID 52 (V): CA 67.725 67.725 66.446 1.279 RESID 52 (V): CB 31.073 31.073 31.530 -0.457 RESID 52 (V): H 8.268 8.268 8.263 0.005 RESID 53 (M): N 114.767 114.767 117.093 -2.326 RESID 53 (M): HA 4.191 4.191 4.062 0.129 RESID 53 (M): C 178.640 178.640 177.035 1.605 RESID 53 (M): CA 57.503 57.503 58.477 -0.974 RESID 53 (M): CB 32.543 32.543 32.176 0.367 RESID 53 (M): H 8.221 8.221 8.216 0.005 RESID 54 (H): N 118.978 118.978 121.566 -2.588 RESID 54 (H): HA 4.140 4.140 4.162 -0.022 RESID 54 (H): C 178.531 178.531 177.043 1.488 RESID 54 (H): CA 59.967 59.967 59.897 0.070 RESID 54 (H): CB 30.180 30.180 29.154 1.026 RESID 54 (H): H 8.086 8.086 7.314 0.772 RESID 55 (Y): N 116.937 116.937 118.452 -1.515 RESID 55 (Y): HA 3.865 3.865 3.858 0.007 RESID 55 (Y): C 177.684 177.684 178.474 -0.790 RESID 55 (Y): CA 63.483 63.483 60.775 2.708 RESID 55 (Y): CB 38.826 38.826 37.290 1.536 RESID 55 (Y): H 8.466 8.466 7.279 1.187 RESID 56 (L): N 121.122 121.122 120.482 0.640 RESID 56 (L): C 178.438 178.438 178.999 -0.561 RESID 56 (L): CA 58.625 58.625 57.703 0.922 RESID 56 (L): CB 41.698 41.698 41.405 0.293 RESID 56 (L): H 8.445 8.445 8.502 -0.057 RESID 57 (G): N 105.294 105.294 105.978 -0.684 RESID 57 (G): C 175.796 175.796 175.887 -0.091 RESID 57 (G): CA 46.882 46.882 47.459 -0.577 RESID 57 (G): H 7.630 7.630 8.029 -0.399 RESID 58 (Q): N 119.080 119.080 121.396 -2.316 RESID 58 (Q): HA 3.831 3.831 4.051 -0.220 RESID 58 (Q): C 177.478 177.478 177.998 -0.520 RESID 58 (Q): CA 58.471 58.471 58.283 0.188 RESID 58 (Q): CB 28.358 28.358 28.268 0.090 RESID 58 (Q): H 7.682 7.682 7.714 -0.032 RESID 59 (Y): N 121.140 121.140 123.380 -2.240 RESID 59 (Y): HA 3.809 3.809 4.217 -0.408 RESID 59 (Y): C 176.215 176.215 177.611 -1.396 RESID 59 (Y): CA 62.349 62.349 62.343 0.006 RESID 59 (Y): CB 38.397 38.397 38.766 -0.369 RESID 59 (Y): H 8.515 8.515 8.382 0.133 RESID 60 (I): N 116.941 116.941 119.628 -2.687 RESID 60 (I): HA 3.282 3.282 3.643 -0.361 RESID 60 (I): C 177.952 177.952 178.321 -0.369 RESID 60 (I): CA 65.516 65.516 65.810 -0.294 RESID 60 (I): CB 38.334 38.334 38.012 0.322 RESID 60 (I): H 7.589 7.589 8.766 -1.177 RESID 61 (M): N 115.944 115.944 118.943 -2.999 RESID 61 (M): HA 4.511 4.511 4.431 0.080 RESID 61 (M): C 180.579 180.579 178.107 2.472 RESID 61 (M): CA 57.598 57.598 57.863 -0.265 RESID 61 (M): CB 31.334 31.334 32.161 -0.827 RESID 61 (M): H 7.736 7.736 8.029 -0.293 RESID 62 (V): N 121.027 121.027 119.337 1.690 RESID 62 (V): HA 3.835 3.835 3.666 0.169 RESID 62 (V): C 178.786 178.786 177.873 0.913 RESID 62 (V): CA 65.635 65.635 65.567 0.068 RESID 62 (V): CB 31.692 31.692 31.827 -0.135 RESID 62 (V): H 9.046 9.046 8.122 0.924 RESID 63 (K): N 116.925 116.925 117.684 -0.759 RESID 63 (K): HA 4.055 4.055 3.983 0.072 RESID 63 (K): C 174.784 174.784 176.179 -1.395 RESID 63 (K): CA 55.877 55.877 56.010 -0.133 RESID 63 (K): CB 31.179 31.179 31.937 -0.758 RESID 63 (K): H 7.835 7.835 8.133 -0.298 RESID 64 (Q): N 115.390 115.390 112.964 2.426 RESID 64 (Q): HA 3.652 3.652 3.712 -0.060 RESID 64 (Q): C 175.550 175.550 175.263 0.287 RESID 64 (Q): CA 56.698 56.698 56.499 0.199 RESID 64 (Q): CB 26.101 26.101 25.783 0.318 RESID 64 (Q): H 7.664 7.664 8.053 -0.389 RESID 65 (L): N 115.745 115.745 118.782 -3.037 RESID 65 (L): HA 4.443 4.443 4.344 0.099 RESID 65 (L): C 175.979 175.979 174.971 1.008 RESID 65 (L): CA 54.475 54.475 53.470 1.005 RESID 65 (L): CB 41.665 41.665 42.700 -1.035 RESID 65 (L): H 8.060 8.060 7.402 0.658 RESID 66 (Y): N 113.559 113.559 115.852 -2.293 RESID 66 (Y): HA 5.270 5.270 4.912 0.358 RESID 66 (Y): C 174.107 174.107 175.221 -1.114 RESID 66 (Y): CA 54.569 54.569 54.284 0.285 RESID 66 (Y): CB 39.535 39.535 39.341 0.194 RESID 66 (Y): H 6.881 6.881 6.699 0.182 RESID 67 (D): N 122.377 122.377 120.481 1.896 RESID 67 (D): HA 4.428 4.428 4.762 -0.334 RESID 67 (D): C 176.779 176.779 177.159 -0.380 RESID 67 (D): CA 53.867 53.867 54.281 -0.414 RESID 67 (D): CB 43.117 43.117 43.233 -0.116 RESID 67 (D): H 8.311 8.311 8.190 0.121 RESID 68 (Q): N 123.286 123.286 122.724 0.562 RESID 68 (Q): HA 3.891 3.891 4.242 -0.351 RESID 68 (Q): C 177.122 177.122 177.564 -0.442 RESID 68 (Q): CA 58.767 58.767 58.454 0.313 RESID 68 (Q): CB 28.883 28.883 28.627 0.256 RESID 68 (Q): H 8.564 8.564 8.765 -0.201 RESID 69 (Q): N 115.517 115.517 115.888 -0.371 RESID 69 (Q): HA 4.338 4.338 4.356 -0.018 RESID 69 (Q): C 176.272 176.272 176.206 0.066 RESID 69 (Q): CA 56.914 56.914 56.492 0.422 RESID 69 (Q): CB 29.828 29.828 30.074 -0.246 RESID 69 (Q): H 8.365 8.365 8.498 -0.133 RESID 70 (E): N 122.421 122.421 119.036 3.385 RESID 70 (E): HA 4.472 4.472 4.726 -0.254 RESID 70 (E): C 175.832 175.832 176.404 -0.572 RESID 70 (E): CA 54.974 54.974 55.121 -0.147 RESID 70 (E): CB 29.537 29.537 29.693 -0.156 RESID 70 (E): H 8.227 8.227 7.958 0.269 RESID 71 (Q): N 119.320 119.320 122.638 -3.318 RESID 71 (Q): HA 4.436 4.436 3.900 0.536 RESID 71 (Q): C 174.308 174.308 176.807 -2.499 RESID 71 (Q): CA 59.391 59.391 58.460 0.931 RESID 71 (Q): CB 28.075 28.075 28.177 -0.102 RESID 71 (Q): H 8.209 8.209 8.950 -0.741 RESID 72 (H): N 109.930 109.930 115.555 -5.625 RESID 72 (H): HA 4.193 4.193 4.385 -0.192 RESID 72 (H): C 173.866 173.866 174.661 -0.795 RESID 72 (H): CA 56.032 56.032 57.285 -1.253 RESID 72 (H): CB 31.037 31.037 29.832 1.205 RESID 72 (H): H 7.392 7.392 8.132 -0.740 RESID 73 (M): N 119.471 119.471 119.582 -0.111 RESID 73 (M): HA 4.592 4.592 4.214 0.378 RESID 73 (M): C 174.242 174.242 173.901 0.341 RESID 73 (M): CA 52.955 52.955 53.904 -0.949 RESID 73 (M): CB 31.351 31.351 34.312 -2.961 RESID 73 (M): H 7.693 7.693 7.604 0.089 RESID 74 (V): N 122.811 122.811 125.750 -2.939 RESID 74 (V): HA 3.925 3.925 4.124 -0.199 RESID 74 (V): C 174.851 174.851 173.583 1.268 RESID 74 (V): CA 61.355 61.355 60.911 0.444 RESID 74 (V): CB 32.479 32.479 33.513 -1.034 RESID 74 (V): H 8.444 8.444 8.526 -0.082 RESID 75 (Y): N 125.895 125.895 124.872 1.023 RESID 75 (Y): HA 4.766 4.766 5.018 -0.252 RESID 75 (Y): C 174.923 174.923 175.388 -0.465 RESID 75 (Y): CA 57.567 57.567 56.847 0.720 RESID 75 (Y): CB 38.494 38.494 42.228 -3.735 RESID 75 (Y): H 8.253 8.253 8.438 -0.185 RESID 76 (C): N 116.829 116.829 117.460 -0.631 RESID 76 (C): HA 4.748 4.748 4.713 0.035 RESID 76 (C): C 174.231 174.231 175.024 -0.793 RESID 76 (C): CA 55.950 55.950 57.880 -1.930 RESID 76 (C): CB 29.488 29.488 30.177 -0.689 RESID 76 (C): H 8.269 8.269 8.885 -0.616 RESID 77 (G): N 111.816 111.816 109.547 2.269 RESID 77 (G): C 174.662 174.662 175.608 -0.946 RESID 77 (G): CA 47.002 47.002 46.697 0.305 RESID 77 (G): H 8.506 8.506 8.233 0.273 RESID 78 (G): N 113.070 113.070 116.193 -3.123 RESID 78 (G): C 172.811 172.811 174.123 -1.312 RESID 78 (G): CA 45.562 45.562 45.255 0.307 RESID 78 (G): H 8.893 8.893 8.897 -0.004 RESID 79 (D): N 119.638 119.638 119.952 -0.314 RESID 79 (D): HA 4.889 4.889 4.838 0.051 RESID 79 (D): C 176.302 176.302 177.334 -1.032 RESID 79 (D): CA 52.930 52.930 53.062 -0.132 RESID 79 (D): CB 47.082 47.082 42.981 4.101 RESID 79 (D): H 7.797 7.797 7.941 -0.144 RESID 80 (L): N 128.693 128.693 123.863 4.830 RESID 80 (L): HA 4.074 4.074 4.156 -0.082 RESID 80 (L): C 179.059 179.059 178.529 0.530 RESID 80 (L): CA 58.408 58.408 57.953 0.455 RESID 80 (L): CB 42.289 42.289 42.087 0.202 RESID 80 (L): H 8.587 8.587 8.724 -0.137 RESID 81 (L): N 118.808 118.808 120.522 -1.714 RESID 81 (L): HA 3.871 3.871 4.008 -0.137 RESID 81 (L): C 178.542 178.542 178.222 0.320 RESID 81 (L): CA 58.456 58.456 58.005 0.451 RESID 81 (L): CB 42.517 42.517 41.609 0.908 RESID 81 (L): H 9.987 9.987 9.184 0.803 RESID 82 (G): N 105.718 105.718 106.506 -0.788 RESID 82 (G): C 176.907 176.907 175.774 1.133 RESID 82 (G): CA 47.887 47.887 47.117 0.770 RESID 82 (G): H 7.572 7.572 7.836 -0.264 RESID 83 (E): N 121.784 121.784 122.089 -0.305 RESID 83 (E): HA 3.988 3.988 4.127 -0.139 RESID 83 (E): C 179.215 179.215 178.369 0.846 RESID 83 (E): CA 58.838 58.838 58.719 0.119 RESID 83 (E): CB 29.385 29.385 29.679 -0.294 RESID 83 (E): H 7.531 7.531 7.938 -0.407 RESID 84 (L): N 118.571 118.571 120.285 -1.714 RESID 84 (L): HA 4.035 4.035 4.044 -0.009 RESID 84 (L): C 178.842 178.842 178.146 0.696 RESID 84 (L): CA 57.207 57.207 57.208 -0.001 RESID 84 (L): CB 42.255 42.255 42.161 0.094 RESID 84 (L): H 7.726 7.726 7.921 -0.195 RESID 85 (L): N 115.231 115.231 115.700 -0.469 RESID 85 (L): HA 3.819 3.819 4.174 -0.355 RESID 85 (L): C 177.773 177.773 177.944 -0.171 RESID 85 (L): CA 55.997 55.997 55.743 0.254 RESID 85 (L): CB 43.697 43.697 42.528 1.169 RESID 85 (L): H 8.098 8.098 8.115 -0.017 RESID 86 (G): N 107.700 107.700 105.873 1.827 RESID 86 (G): C 174.143 174.143 174.393 -0.250 RESID 86 (G): CA 46.221 46.221 45.568 0.653 RESID 86 (G): H 7.993 7.993 8.067 -0.074 RESID 87 (R): N 113.457 113.457 118.422 -4.965 RESID 87 (R): HA 4.655 4.655 4.709 -0.054 RESID 87 (R): C 174.720 174.720 174.962 -0.242 RESID 87 (R): CA 54.040 54.040 54.906 -0.865 RESID 87 (R): CB 34.139 34.139 33.052 1.087 RESID 87 (R): H 7.420 7.420 7.479 -0.059 RESID 88 (Q): N 116.390 116.390 121.449 -5.059 RESID 88 (Q): HA 4.074 4.074 4.484 -0.410 RESID 88 (Q): C 175.946 175.946 174.197 1.749 RESID 88 (Q): CA 56.932 56.932 55.977 0.955 RESID 88 (Q): CB 29.695 29.695 29.223 0.472 RESID 88 (Q): H 8.680 8.680 8.819 -0.139 RESID 89 (S): N 110.868 110.868 113.532 -2.664 RESID 89 (S): HA 5.434 5.434 5.026 0.408 RESID 89 (S): C 173.062 173.062 173.073 -0.011 RESID 89 (S): CA 56.819 56.819 57.463 -0.644 RESID 89 (S): CB 66.322 66.322 65.826 0.496 RESID 89 (S): H 7.643 7.643 7.476 0.167 RESID 90 (F): N 115.543 115.543 115.721 -0.178 RESID 90 (F): HA 4.696 4.696 4.938 -0.242 RESID 90 (F): C 170.352 170.352 172.799 -2.447 RESID 90 (F): CA 57.382 57.382 56.940 0.442 RESID 90 (F): CB 40.007 40.007 40.376 -0.369 RESID 90 (F): H 8.563 8.563 8.257 0.306 RESID 91 (S): N 113.760 113.760 113.981 -0.221 RESID 91 (S): HA 5.360 5.360 5.195 0.165 RESID 91 (S): CA 54.621 54.621 56.041 -1.419 RESID 91 (S): CB 65.235 65.235 67.174 -1.939 RESID 91 (S): H 8.971 8.971 8.313 0.658 RESID 92 (V): HA 3.897 3.897 4.194 -0.297 RESID 92 (V): CA 64.112 64.112 63.867 0.245 RESID 92 (V): CB 31.017 31.017 31.355 -0.338 RESID 93 (K): N 116.633 116.633 119.903 -3.270 RESID 93 (K): HA 3.965 3.965 4.381 -0.416 RESID 93 (K): C 177.088 177.088 176.289 0.799 RESID 93 (K): CA 57.231 57.231 57.232 -0.001 RESID 93 (K): CB 32.007 32.007 33.735 -1.728 RESID 93 (K): H 8.072 8.072 7.768 0.304 RESID 94 (D): N 115.257 115.257 119.428 -4.171 RESID 94 (D): HA 4.975 4.975 5.173 -0.198 RESID 94 (D): CA 51.255 51.255 51.156 0.099 RESID 94 (D): CB 41.242 41.242 41.813 -0.571 RESID 94 (D): H 7.449 7.449 8.085 -0.636 RESID 95 (P): HA 4.427 4.427 4.857 -0.430 RESID 95 (P): CA 63.352 63.352 63.473 -0.121 RESID 95 (P): CB 32.055 32.055 32.450 -0.395 RESID 96 (S): N 118.817 118.817 117.889 0.928 RESID 96 (S): HA 4.222 4.222 4.329 -0.107 RESID 96 (S): CA 64.292 64.292 64.215 0.077 RESID 96 (S): CB 61.726 61.726 60.947 0.779 RESID 96 (S): H 8.060 8.060 8.099 -0.039 RESID 97 (P): HA 4.351 4.351 4.227 0.124 RESID 97 (P): CA 65.764 65.764 65.523 0.241 RESID 97 (P): CB 31.316 31.316 31.470 -0.154 RESID 98 (L): N 117.964 117.964 119.938 -1.974 RESID 98 (L): HA 3.628 3.628 3.805 -0.177 RESID 98 (L): CA 57.147 57.147 58.130 -0.983 RESID 98 (L): CB 41.472 41.472 41.255 0.217 RESID 98 (L): H 7.127 7.127 7.714 -0.587 RESID 99 (Y): N 118.182 118.182 115.728 2.454 RESID 99 (Y): HA 4.160 4.160 4.175 -0.015 RESID 99 (Y): C 178.914 178.914 178.418 0.496 RESID 99 (Y): CA 60.912 60.912 61.473 -0.561 RESID 99 (Y): CB 36.928 36.928 37.756 -0.828 RESID 99 (Y): H 7.594 7.594 7.327 0.267 RESID 100 (D): N 119.704 119.704 120.502 -0.798 RESID 100 (D): HA 4.322 4.322 4.385 -0.063 RESID 100 (D): C 177.737 177.737 178.135 -0.398 RESID 100 (D): CA 57.639 57.639 57.038 0.601 RESID 100 (D): CB 40.893 40.893 40.773 0.120 RESID 100 (D): H 8.262 8.262 8.570 -0.308 RESID 101 (M): N 118.844 118.844 118.583 0.261 RESID 101 (M): HA 3.974 3.974 4.188 -0.214 RESID 101 (M): C 180.080 180.080 177.455 2.625 RESID 101 (M): CA 59.109 59.109 58.661 0.448 RESID 101 (M): CB 31.566 31.566 32.835 -1.269 RESID 101 (M): H 7.276 7.276 7.363 -0.087 RESID 102 (L): N 121.869 121.869 118.301 3.568 RESID 102 (L): HA 3.702 3.702 4.087 -0.385 RESID 102 (L): C 178.566 178.566 178.811 -0.245 RESID 102 (L): CA 58.646 58.646 56.962 1.684 RESID 102 (L): CB 41.243 41.243 41.852 -0.609 RESID 102 (L): H 8.497 8.497 7.923 0.574 RESID 103 (R): N 117.292 117.292 119.079 -1.787 RESID 103 (R): HA 3.960 3.960 4.247 -0.287 RESID 103 (R): C 178.818 178.818 177.775 1.043 RESID 103 (R): CA 59.269 59.269 58.416 0.853 RESID 103 (R): CB 30.031 30.031 29.503 0.528 RESID 103 (R): H 7.902 7.902 8.467 -0.565 RESID 104 (K): N 114.385 114.385 117.195 -2.810 RESID 104 (K): HA 4.230 4.230 4.147 0.083 RESID 104 (K): C 177.556 177.556 177.202 0.354 RESID 104 (K): CA 57.648 57.648 58.170 -0.523 RESID 104 (K): CB 34.160 34.160 32.221 1.938 RESID 104 (K): H 7.176 7.176 8.088 -0.912 RESID 105 (N): N 114.310 114.310 115.559 -1.249 RESID 105 (N): HA 4.748 4.748 4.718 0.030 RESID 105 (N): C 172.822 172.822 175.644 -2.822 RESID 105 (N): CA 54.721 54.721 54.248 0.473 RESID 105 (N): CB 42.360 42.360 40.954 1.406 RESID 105 (N): H 7.669 7.669 7.791 -0.122 RESID 106 (L): N 118.690 118.690 115.652 3.038 RESID 106 (L): HA 4.740 4.740 4.906 -0.166 RESID 106 (L): C 175.658 175.658 177.007 -1.349 RESID 106 (L): CA 54.270 54.270 53.674 0.596 RESID 106 (L): CB 43.390 43.390 44.764 -1.374 RESID 106 (L): H 7.464 7.464 8.133 -0.669 RESID 107 (V): N 122.918 122.918 115.669 7.249 RESID 107 (V): HA 4.195 4.195 4.179 0.016 RESID 107 (V): C 176.054 176.054 175.882 0.172 RESID 107 (V): CA 62.107 62.107 61.927 0.180 RESID 107 (V): CB 33.327 33.327 29.780 3.547 RESID 107 (V): H 8.201 8.201 8.515 -0.314 RESID 108 (T): N 121.137 121.137 115.375 5.762 RESID 108 (T): HA 4.333 4.333 4.367 -0.034 RESID 108 (T): C 174.216 174.216 175.218 -1.002 RESID 108 (T): CA 62.534 62.534 61.687 0.847 RESID 108 (T): CB 69.689 69.689 69.962 -0.273 RESID 108 (T): H 8.532 8.532 7.646 0.886 RESID 109 (L): N 125.668 125.668 122.282 3.386 RESID 109 (L): HA 4.356 4.356 4.264 0.092 RESID 109 (L): C 176.523 176.523 175.623 0.900 RESID 109 (L): CA 54.909 54.909 54.933 -0.024 RESID 109 (L): CB 42.289 42.289 42.308 -0.019 RESID 109 (L): H 8.322 8.322 8.187 0.135 RESID 110 (A): N 125.196 125.196 121.869 3.327 RESID 110 (A): HA 4.365 4.365 4.494 -0.129 RESID 110 (A): C 176.847 176.847 175.765 1.082 RESID 110 (A): CA 52.445 52.445 51.807 0.638 RESID 110 (A): CB 19.617 19.617 21.166 -1.550 RESID 110 (A): H 8.265 8.265 8.175 0.090 N HA C CA CB H RESID 25 (N): 0.137 0.019 0.369 -0.124 1.255 -0.158 RESID 26 (Q): 1.715 -0.019 0.120 2.226 1.201 0.607 RESID 27 (V): -5.095 0.841 -1.347 -2.672 3.137 1.416 RESID 28 (R): 0.525 0.869 ----- -1.570 1.314 0.433 RESID 29 (P): ----- 0.399 ----- -0.407 -2.078 ----- RESID 30 (K): 2.423 -0.273 -0.270 2.729 -0.478 0.288 RESID 31 (L): -3.209 0.020 ----- 0.896 -0.085 -0.171 RESID 32 (P): ----- -0.121 ----- 0.874 0.167 ----- RESID 33 (L): -5.502 -0.187 -1.112 -0.880 0.329 -0.903 RESID 34 (L): 1.114 -0.424 -0.681 -0.087 -0.031 -0.146 RESID 35 (K): -4.194 -0.147 1.451 0.409 0.397 0.461 RESID 36 (I): 0.973 -0.541 -1.423 -0.537 -0.394 -0.617 RESID 37 (L): -2.713 -0.400 1.158 0.792 -1.641 0.110 RESID 38 (H): -1.282 0.351 1.849 -1.689 0.583 0.099 RESID 39 (A): 2.476 0.021 0.300 0.428 -0.484 -0.274 RESID 40 (A): -0.398 0.007 -1.033 0.351 1.597 0.135 RESID 41 (G): -2.050 ----- 0.237 -0.757 ----- -0.202 RESID 42 (A): 0.753 -0.440 0.272 1.637 -0.469 -0.484 RESID 43 (Q): -0.449 -0.512 -0.503 0.234 2.474 0.278 RESID 44 (G): -5.351 ----- 1.163 -0.770 ----- 0.093 RESID 45 (E): -5.745 1.224 -1.393 1.988 3.092 -0.022 RESID 46 (M): -6.955 0.569 0.080 -1.304 4.170 -0.867 RESID 47 (F): 3.350 0.161 2.094 1.809 7.264 0.611 RESID 48 (T): -3.562 0.432 0.680 -0.838 1.294 0.688 RESID 49 (V): 0.257 -0.269 -0.167 0.850 -0.092 0.220 RESID 50 (K): 1.643 -0.130 1.600 1.253 0.780 -0.378 RESID 51 (E): -0.183 0.010 -0.139 1.413 1.580 0.165 RESID 52 (V): 1.986 -0.759 -0.601 1.279 -0.457 0.005 RESID 53 (M): -2.326 0.129 1.605 -0.974 0.367 0.005 RESID 54 (H): -2.588 -0.022 1.488 0.070 1.026 0.772 RESID 55 (Y): -1.515 0.007 -0.790 2.708 1.536 1.187 RESID 56 (L): 0.640 ----- -0.561 0.922 0.293 -0.057 RESID 57 (G): -0.684 ----- -0.091 -0.577 ----- -0.399 RESID 58 (Q): -2.316 -0.220 -0.520 0.188 0.090 -0.032 RESID 59 (Y): -2.240 -0.408 -1.396 0.006 -0.369 0.133 RESID 60 (I): -2.687 -0.361 -0.369 -0.294 0.322 -1.177 RESID 61 (M): -2.999 0.080 2.472 -0.265 -0.827 -0.293 RESID 62 (V): 1.690 0.169 0.913 0.068 -0.135 0.924 RESID 63 (K): -0.759 0.072 -1.395 -0.133 -0.758 -0.298 RESID 64 (Q): 2.426 -0.060 0.287 0.199 0.318 -0.389 RESID 65 (L): -3.037 0.099 1.008 1.005 -1.035 0.658 RESID 66 (Y): -2.293 0.358 -1.114 0.285 0.194 0.182 RESID 67 (D): 1.896 -0.334 -0.380 -0.414 -0.116 0.121 RESID 68 (Q): 0.562 -0.351 -0.442 0.313 0.256 -0.201 RESID 69 (Q): -0.371 -0.018 0.066 0.422 -0.246 -0.133 RESID 70 (E): 3.385 -0.254 -0.572 -0.147 -0.156 0.269 RESID 71 (Q): -3.318 0.536 -2.499 0.931 -0.102 -0.741 RESID 72 (H): -5.625 -0.192 -0.795 -1.253 1.205 -0.740 RESID 73 (M): -0.111 0.378 0.341 -0.949 -2.961 0.089 RESID 74 (V): -2.939 -0.199 1.268 0.444 -1.034 -0.082 RESID 75 (Y): 1.023 -0.252 -0.465 0.720 -3.735 -0.185 RESID 76 (C): -0.631 0.035 -0.793 -1.930 -0.689 -0.616 RESID 77 (G): 2.269 ----- -0.946 0.305 ----- 0.273 RESID 78 (G): -3.123 ----- -1.312 0.307 ----- -0.004 RESID 79 (D): -0.314 0.051 -1.032 -0.132 4.101 -0.144 RESID 80 (L): 4.830 -0.082 0.530 0.455 0.202 -0.137 RESID 81 (L): -1.714 -0.137 0.320 0.451 0.908 0.803 RESID 82 (G): -0.788 ----- 1.133 0.770 ----- -0.264 RESID 83 (E): -0.305 -0.139 0.846 0.119 -0.294 -0.407 RESID 84 (L): -1.714 -0.009 0.696 -0.001 0.094 -0.195 RESID 85 (L): -0.469 -0.355 -0.171 0.254 1.169 -0.017 RESID 86 (G): 1.827 ----- -0.250 0.653 ----- -0.074 RESID 87 (R): -4.965 -0.054 -0.242 -0.865 1.087 -0.059 RESID 88 (Q): -5.059 -0.410 1.749 0.955 0.472 -0.139 RESID 89 (S): -2.664 0.408 -0.011 -0.644 0.496 0.167 RESID 90 (F): -0.178 -0.242 -2.447 0.442 -0.369 0.306 RESID 91 (S): -0.221 0.165 ----- -1.419 -1.939 0.658 RESID 92 (V): ----- -0.297 ----- 0.245 -0.338 ----- RESID 93 (K): -3.270 -0.416 0.799 -0.001 -1.728 0.304 RESID 94 (D): -4.171 -0.198 ----- 0.099 -0.571 -0.636 RESID 95 (P): ----- -0.430 ----- -0.121 -0.395 ----- RESID 96 (S): 0.928 -0.107 ----- 0.077 0.779 -0.039 RESID 97 (P): ----- 0.124 ----- 0.241 -0.154 ----- RESID 98 (L): -1.974 -0.177 ----- -0.983 0.217 -0.587 RESID 99 (Y): 2.454 -0.015 0.496 -0.561 -0.828 0.267 RESID 100 (D): -0.798 -0.063 -0.398 0.601 0.120 -0.308 RESID 101 (M): 0.261 -0.214 2.625 0.448 -1.269 -0.087 RESID 102 (L): 3.568 -0.385 -0.245 1.684 -0.609 0.574 RESID 103 (R): -1.787 -0.287 1.043 0.853 0.528 -0.565 RESID 104 (K): -2.810 0.083 0.354 -0.523 1.938 -0.912 RESID 105 (N): -1.249 0.030 -2.822 0.473 1.406 -0.122 RESID 106 (L): 3.038 -0.166 -1.349 0.596 -1.374 -0.669 RESID 107 (V): 7.249 0.016 0.172 0.180 3.547 -0.314 RESID 108 (T): 5.762 -0.034 -1.002 0.847 -0.273 0.886 RESID 109 (L): 3.386 0.092 0.900 -0.024 -0.019 0.135 RESID 110 (A): 3.327 -0.129 1.082 0.638 -1.550 0.090 DATA CS_STAT_INFO N RMS: 2.884 ppm Count: 82 Average Difference: 0.622 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 93 Average Difference: -0.006 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 76 Average Difference: 0.002 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 87 Average Difference: -0.175 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 80 Average Difference: -0.293 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 82 Average Difference: 0.006 +/- 0.483 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 119.943 0.826 RESID 24 (I): HA 4.149 4.149 4.313 -0.164 RESID 24 (I): C 175.650 175.650 176.501 -0.851 RESID 24 (I): CA 61.085 61.085 60.921 0.164 RESID 24 (I): CB 38.887 38.887 38.442 0.445 RESID 24 (I): H 8.127 8.127 8.490 -0.363 RESID 25 (N): N 121.926 121.926 120.614 1.312 RESID 25 (N): HA 4.717 4.717 4.653 0.064 RESID 25 (N): C 174.775 174.775 174.644 0.131 RESID 25 (N): CA 53.316 53.316 53.494 -0.178 RESID 25 (N): CB 39.252 39.252 37.845 1.407 RESID 25 (N): H 8.441 8.441 8.597 -0.156 RESID 26 (Q): N 118.882 118.882 116.032 2.850 RESID 26 (Q): HA 4.569 4.569 4.534 0.035 RESID 26 (Q): C 175.291 175.291 174.604 0.687 RESID 26 (Q): CA 55.531 55.531 53.614 1.917 RESID 26 (Q): CB 31.943 31.943 31.177 0.766 RESID 26 (Q): H 8.206 8.206 7.893 0.313 RESID 27 (V): N 114.037 114.037 119.341 -5.304 RESID 27 (V): HA 4.849 4.849 4.278 0.571 RESID 27 (V): C 173.900 173.900 174.421 -0.521 RESID 27 (V): CA 58.943 58.943 60.452 -1.508 RESID 27 (V): CB 35.761 35.761 32.906 2.855 RESID 27 (V): H 9.411 9.411 8.134 1.277 RESID 28 (R): N 121.820 121.820 120.951 0.869 RESID 28 (R): HA 5.453 5.453 4.422 1.031 RESID 28 (R): CA 52.421 52.421 54.413 -1.992 RESID 28 (R): CB 33.438 33.438 33.301 0.137 RESID 28 (R): H 8.904 8.904 8.315 0.589 RESID 29 (P): HA 4.996 4.996 4.690 0.306 RESID 29 (P): CA 61.767 61.767 61.907 -0.140 RESID 29 (P): CB 32.078 32.078 33.162 -1.084 RESID 30 (K): N 121.343 121.343 119.884 1.459 RESID 30 (K): HA 4.202 4.202 4.269 -0.067 RESID 30 (K): C 177.557 177.557 178.617 -1.060 RESID 30 (K): CA 57.645 57.645 55.647 1.998 RESID 30 (K): CB 33.858 33.858 33.678 0.180 RESID 30 (K): H 8.479 8.479 8.399 0.080 RESID 31 (L): N 121.732 121.732 123.904 -2.172 RESID 31 (L): HA 4.066 4.066 4.075 -0.009 RESID 31 (L): CA 59.993 59.993 59.645 0.348 RESID 31 (L): CB 39.677 39.677 39.414 0.263 RESID 31 (L): H 8.621 8.621 8.889 -0.268 RESID 32 (P): HA 4.135 4.135 4.310 -0.175 RESID 32 (P): CA 66.355 66.355 65.535 0.820 RESID 32 (P): CB 31.303 31.303 31.286 0.017 RESID 33 (L): N 113.389 113.389 119.185 -5.796 RESID 33 (L): HA 3.982 3.982 4.197 -0.215 RESID 33 (L): C 177.726 177.726 178.722 -0.996 RESID 33 (L): CA 55.985 55.985 57.383 -1.398 RESID 33 (L): CB 41.687 41.687 41.566 0.121 RESID 33 (L): H 6.601 6.601 7.517 -0.916 RESID 34 (L): N 121.911 121.911 120.724 1.187 RESID 34 (L): HA 3.399 3.399 3.881 -0.482 RESID 34 (L): C 177.467 177.467 178.190 -0.723 RESID 34 (L): CA 58.071 58.071 58.445 -0.374 RESID 34 (L): CB 41.726 41.726 41.826 -0.100 RESID 34 (L): H 8.414 8.414 8.485 -0.071 RESID 35 (K): N 115.046 115.046 118.095 -3.049 RESID 35 (K): HA 3.807 3.807 4.121 -0.314 RESID 35 (K): C 180.207 180.207 178.637 1.570 RESID 35 (K): CA 59.830 59.830 59.124 0.706 RESID 35 (K): CB 32.193 32.193 31.732 0.461 RESID 35 (K): H 7.981 7.981 7.936 0.045 RESID 36 (I): N 120.133 120.133 120.471 -0.338 RESID 36 (I): HA 3.315 3.315 3.873 -0.558 RESID 36 (I): C 176.418 176.418 177.995 -1.577 RESID 36 (I): CA 64.315 64.315 64.748 -0.433 RESID 36 (I): CB 37.373 37.373 37.631 -0.258 RESID 36 (I): H 6.749 6.749 7.345 -0.596 RESID 37 (L): N 116.871 116.871 118.339 -1.468 RESID 37 (L): HA 3.535 3.535 3.994 -0.459 RESID 37 (L): C 180.263 180.263 179.100 1.163 RESID 37 (L): CA 58.102 58.102 57.571 0.531 RESID 37 (L): CB 38.981 38.981 41.456 -2.475 RESID 37 (L): H 7.643 7.643 7.512 0.131 RESID 38 (H): N 117.736 117.736 119.252 -1.516 RESID 38 (H): HA 4.662 4.662 4.280 0.382 RESID 38 (H): C 179.936 179.936 177.646 2.290 RESID 38 (H): CA 57.124 57.124 59.470 -2.346 RESID 38 (H): CB 30.617 30.617 30.252 0.365 RESID 38 (H): H 8.939 8.939 8.757 0.182 RESID 39 (A): N 124.182 124.182 122.251 1.931 RESID 39 (A): HA 4.254 4.254 4.190 0.064 RESID 39 (A): C 178.764 178.764 177.739 1.025 RESID 39 (A): CA 54.902 54.902 54.492 0.410 RESID 39 (A): CB 17.989 17.989 18.573 -0.584 RESID 39 (A): H 7.960 7.960 8.221 -0.261 RESID 40 (A): N 118.208 118.208 118.811 -0.603 RESID 40 (A): HA 4.422 4.422 4.456 -0.034 RESID 40 (A): C 176.261 176.261 177.027 -0.766 RESID 40 (A): CA 51.956 51.956 50.791 1.165 RESID 40 (A): CB 20.906 20.906 19.298 1.608 RESID 40 (A): H 7.652 7.652 7.450 0.202 RESID 41 (G): N 104.057 104.057 106.647 -2.590 RESID 41 (G): C 174.412 174.412 174.213 0.199 RESID 41 (G): CA 44.740 44.740 45.435 -0.695 RESID 41 (G): H 7.687 7.687 7.950 -0.263 RESID 42 (A): N 123.727 123.727 121.444 2.283 RESID 42 (A): HA 3.637 3.637 3.654 -0.017 RESID 42 (A): C 175.956 175.956 175.315 0.641 RESID 42 (A): CA 52.536 52.536 51.473 1.063 RESID 42 (A): CB 19.127 19.127 19.779 -0.652 RESID 42 (A): H 7.569 7.569 7.604 -0.035 RESID 43 (Q): N 117.659 117.659 118.354 -0.695 RESID 43 (Q): HA 4.379 4.379 4.732 -0.353 RESID 43 (Q): C 175.528 175.528 176.011 -0.483 RESID 43 (Q): CA 54.500 54.500 54.771 -0.271 RESID 43 (Q): CB 31.835 31.835 29.897 1.938 RESID 43 (Q): H 8.537 8.537 8.174 0.363 RESID 44 (G): N 108.246 108.246 110.357 -2.111 RESID 44 (G): C 174.073 174.073 173.610 0.463 RESID 44 (G): CA 44.500 44.500 46.151 -1.651 RESID 44 (G): H 8.545 8.545 8.740 -0.195 RESID 45 (E): N 114.649 114.649 121.464 -6.815 RESID 45 (E): HA 4.610 4.610 3.858 0.752 RESID 45 (E): C 174.007 174.007 175.433 -1.426 RESID 45 (E): CA 56.851 56.851 54.779 2.072 RESID 45 (E): CB 32.797 32.797 30.334 2.463 RESID 45 (E): H 8.309 8.309 8.210 0.099 RESID 46 (M): N 115.512 115.512 122.750 -7.238 RESID 46 (M): HA 5.060 5.060 4.450 0.610 RESID 46 (M): C 174.637 174.637 174.412 0.225 RESID 46 (M): CA 54.012 54.012 55.480 -1.468 RESID 46 (M): CB 35.618 35.618 31.472 4.146 RESID 46 (M): H 6.881 6.881 6.894 -0.013 RESID 47 (F): N 119.006 119.006 115.272 3.734 RESID 47 (F): HA 5.102 5.102 4.866 0.236 RESID 47 (F): C 175.742 175.742 174.023 1.719 RESID 47 (F): CA 57.167 57.167 55.316 1.851 RESID 47 (F): CB 46.737 46.737 39.292 7.444 RESID 47 (F): H 8.618 8.618 8.110 0.508 RESID 48 (T): N 110.826 110.826 114.779 -3.953 RESID 48 (T): HA 4.979 4.979 4.719 0.260 RESID 48 (T): C 176.666 176.666 176.633 0.033 RESID 48 (T): CA 60.870 60.870 62.616 -1.746 RESID 48 (T): CB 70.941 70.941 69.707 1.234 RESID 48 (T): H 9.140 9.140 8.394 0.746 RESID 49 (V): N 121.955 121.955 122.602 -0.647 RESID 49 (V): HA 3.386 3.386 3.600 -0.214 RESID 49 (V): C 177.726 177.726 177.824 -0.098 RESID 49 (V): CA 68.091 68.091 67.789 0.302 RESID 49 (V): CB 31.332 31.332 31.526 -0.194 RESID 49 (V): H 9.104 9.104 9.134 -0.030 RESID 50 (K): N 118.624 118.624 116.702 1.922 RESID 50 (K): HA 3.952 3.952 4.072 -0.120 RESID 50 (K): C 180.060 180.060 178.417 1.643 RESID 50 (K): CA 60.196 60.196 59.131 1.065 RESID 50 (K): CB 32.557 32.557 31.620 0.937 RESID 50 (K): H 8.168 8.168 8.606 -0.438 RESID 51 (E): N 119.782 119.782 119.903 -0.121 RESID 51 (E): HA 4.038 4.038 4.158 -0.120 RESID 51 (E): C 178.583 178.583 178.762 -0.179 RESID 51 (E): CA 59.622 59.622 58.413 1.209 RESID 51 (E): CB 31.206 31.206 29.739 1.467 RESID 51 (E): H 7.884 7.884 7.834 0.050 RESID 52 (V): N 119.239 119.239 118.146 1.093 RESID 52 (V): HA 3.253 3.253 4.215 -0.962 RESID 52 (V): C 177.546 177.546 178.172 -0.626 RESID 52 (V): CA 67.725 67.725 66.440 1.285 RESID 52 (V): CB 31.073 31.073 30.846 0.227 RESID 52 (V): H 8.268 8.268 8.438 -0.170 RESID 53 (M): N 114.767 114.767 116.536 -1.769 RESID 53 (M): HA 4.191 4.191 4.081 0.110 RESID 53 (M): C 178.640 178.640 177.092 1.548 RESID 53 (M): CA 57.503 57.503 58.690 -1.187 RESID 53 (M): CB 32.543 32.543 32.016 0.527 RESID 53 (M): H 8.221 8.221 8.275 -0.054 RESID 54 (H): N 118.978 118.978 121.607 -2.629 RESID 54 (H): HA 4.140 4.140 4.188 -0.048 RESID 54 (H): C 178.531 178.531 176.930 1.601 RESID 54 (H): CA 59.967 59.967 60.086 -0.119 RESID 54 (H): CB 30.180 30.180 29.170 1.010 RESID 54 (H): H 8.086 8.086 7.351 0.735 RESID 55 (Y): N 116.937 116.937 118.669 -1.732 RESID 55 (Y): HA 3.865 3.865 3.857 0.008 RESID 55 (Y): C 177.684 177.684 178.585 -0.901 RESID 55 (Y): CA 63.483 63.483 61.568 1.915 RESID 55 (Y): CB 38.826 38.826 37.603 1.223 RESID 55 (Y): H 8.466 8.466 7.603 0.863 RESID 56 (L): N 121.122 121.122 119.984 1.138 RESID 56 (L): C 178.438 178.438 178.965 -0.527 RESID 56 (L): CA 58.625 58.625 57.267 1.358 RESID 56 (L): CB 41.698 41.698 41.812 -0.114 RESID 56 (L): H 8.445 8.445 8.551 -0.106 RESID 57 (G): N 105.294 105.294 106.987 -1.693 RESID 57 (G): C 175.796 175.796 175.707 0.089 RESID 57 (G): CA 46.882 46.882 47.380 -0.499 RESID 57 (G): H 7.630 7.630 8.281 -0.651 RESID 58 (Q): N 119.080 119.080 121.640 -2.560 RESID 58 (Q): HA 3.831 3.831 4.032 -0.201 RESID 58 (Q): C 177.478 177.478 177.827 -0.349 RESID 58 (Q): CA 58.471 58.471 58.384 0.087 RESID 58 (Q): CB 28.358 28.358 28.274 0.084 RESID 58 (Q): H 7.682 7.682 8.131 -0.449 RESID 59 (Y): N 121.140 121.140 122.843 -1.703 RESID 59 (Y): HA 3.809 3.809 4.118 -0.309 RESID 59 (Y): C 176.215 176.215 177.601 -1.386 RESID 59 (Y): CA 62.349 62.349 62.393 -0.044 RESID 59 (Y): CB 38.397 38.397 38.620 -0.223 RESID 59 (Y): H 8.515 8.515 8.184 0.331 RESID 60 (I): N 116.941 116.941 119.510 -2.569 RESID 60 (I): HA 3.282 3.282 3.662 -0.380 RESID 60 (I): C 177.952 177.952 178.231 -0.279 RESID 60 (I): CA 65.516 65.516 65.787 -0.271 RESID 60 (I): CB 38.334 38.334 37.973 0.361 RESID 60 (I): H 7.589 7.589 8.589 -1.000 RESID 61 (M): N 115.944 115.944 119.273 -3.329 RESID 61 (M): HA 4.511 4.511 4.404 0.107 RESID 61 (M): C 180.579 180.579 177.916 2.663 RESID 61 (M): CA 57.598 57.598 57.944 -0.346 RESID 61 (M): CB 31.334 31.334 32.434 -1.100 RESID 61 (M): H 7.736 7.736 7.994 -0.258 RESID 62 (V): N 121.027 121.027 119.793 1.234 RESID 62 (V): HA 3.835 3.835 3.648 0.187 RESID 62 (V): C 178.786 178.786 177.239 1.547 RESID 62 (V): CA 65.635 65.635 65.153 0.482 RESID 62 (V): CB 31.692 31.692 32.015 -0.323 RESID 62 (V): H 9.046 9.046 8.185 0.861 RESID 63 (K): N 116.925 116.925 118.193 -1.268 RESID 63 (K): HA 4.055 4.055 3.962 0.093 RESID 63 (K): C 174.784 174.784 175.885 -1.101 RESID 63 (K): CA 55.877 55.877 56.666 -0.789 RESID 63 (K): CB 31.179 31.179 32.478 -1.300 RESID 63 (K): H 7.835 7.835 8.071 -0.236 RESID 64 (Q): N 115.390 115.390 114.125 1.265 RESID 64 (Q): HA 3.652 3.652 3.758 -0.106 RESID 64 (Q): C 175.550 175.550 175.330 0.220 RESID 64 (Q): CA 56.698 56.698 56.767 -0.068 RESID 64 (Q): CB 26.101 26.101 25.661 0.440 RESID 64 (Q): H 7.664 7.664 7.888 -0.224 RESID 65 (L): N 115.745 115.745 118.064 -2.319 RESID 65 (L): HA 4.443 4.443 4.317 0.126 RESID 65 (L): C 175.979 175.979 175.596 0.383 RESID 65 (L): CA 54.475 54.475 53.668 0.807 RESID 65 (L): CB 41.665 41.665 42.126 -0.460 RESID 65 (L): H 8.060 8.060 7.432 0.628 RESID 66 (Y): N 113.559 113.559 115.910 -2.351 RESID 66 (Y): HA 5.270 5.270 4.649 0.621 RESID 66 (Y): C 174.107 174.107 175.502 -1.395 RESID 66 (Y): CA 54.569 54.569 55.311 -0.742 RESID 66 (Y): CB 39.535 39.535 38.776 0.759 RESID 66 (Y): H 6.881 6.881 6.814 0.067 RESID 67 (D): N 122.377 122.377 120.914 1.463 RESID 67 (D): HA 4.428 4.428 4.831 -0.403 RESID 67 (D): C 176.779 176.779 177.315 -0.536 RESID 67 (D): CA 53.867 53.867 53.788 0.079 RESID 67 (D): CB 43.117 43.117 43.518 -0.401 RESID 67 (D): H 8.311 8.311 8.176 0.135 RESID 68 (Q): N 123.286 123.286 123.423 -0.137 RESID 68 (Q): HA 3.891 3.891 4.167 -0.276 RESID 68 (Q): C 177.122 177.122 177.329 -0.207 RESID 68 (Q): CA 58.767 58.767 58.435 0.332 RESID 68 (Q): CB 28.883 28.883 28.361 0.522 RESID 68 (Q): H 8.564 8.564 8.712 -0.148 RESID 69 (Q): N 115.517 115.517 117.225 -1.708 RESID 69 (Q): HA 4.338 4.338 4.261 0.077 RESID 69 (Q): C 176.272 176.272 176.216 0.056 RESID 69 (Q): CA 56.914 56.914 56.540 0.374 RESID 69 (Q): CB 29.828 29.828 29.423 0.405 RESID 69 (Q): H 8.365 8.365 8.125 0.240 RESID 70 (E): N 122.421 122.421 117.737 4.684 RESID 70 (E): HA 4.472 4.472 4.691 -0.219 RESID 70 (E): C 175.832 175.832 176.249 -0.417 RESID 70 (E): CA 54.974 54.974 55.264 -0.290 RESID 70 (E): CB 29.537 29.537 29.976 -0.438 RESID 70 (E): H 8.227 8.227 7.593 0.634 RESID 71 (Q): N 119.320 119.320 122.936 -3.616 RESID 71 (Q): HA 4.436 4.436 3.985 0.451 RESID 71 (Q): C 174.308 174.308 176.782 -2.474 RESID 71 (Q): CA 59.391 59.391 58.318 1.073 RESID 71 (Q): CB 28.075 28.075 28.219 -0.144 RESID 71 (Q): H 8.209 8.209 8.926 -0.717 RESID 72 (H): N 109.930 109.930 115.229 -5.299 RESID 72 (H): HA 4.193 4.193 4.407 -0.214 RESID 72 (H): C 173.866 173.866 174.630 -0.764 RESID 72 (H): CA 56.032 56.032 56.840 -0.808 RESID 72 (H): CB 31.037 31.037 29.782 1.255 RESID 72 (H): H 7.392 7.392 8.143 -0.751 RESID 73 (M): N 119.471 119.471 120.439 -0.968 RESID 73 (M): HA 4.592 4.592 4.184 0.408 RESID 73 (M): C 174.242 174.242 174.125 0.117 RESID 73 (M): CA 52.955 52.955 53.640 -0.685 RESID 73 (M): CB 31.351 31.351 33.496 -2.145 RESID 73 (M): H 7.693 7.693 7.634 0.059 RESID 74 (V): N 122.811 122.811 127.565 -4.754 RESID 74 (V): HA 3.925 3.925 4.145 -0.220 RESID 74 (V): C 174.851 174.851 173.900 0.951 RESID 74 (V): CA 61.355 61.355 60.978 0.377 RESID 74 (V): CB 32.479 32.479 31.998 0.481 RESID 74 (V): H 8.444 8.444 8.598 -0.154 RESID 75 (Y): N 125.895 125.895 126.482 -0.587 RESID 75 (Y): HA 4.766 4.766 4.787 -0.021 RESID 75 (Y): C 174.923 174.923 175.991 -1.068 RESID 75 (Y): CA 57.567 57.567 58.696 -1.129 RESID 75 (Y): CB 38.494 38.494 40.363 -1.869 RESID 75 (Y): H 8.253 8.253 8.121 0.132 RESID 76 (C): N 116.829 116.829 117.983 -1.154 RESID 76 (C): HA 4.748 4.748 4.710 0.038 RESID 76 (C): C 174.231 174.231 174.301 -0.070 RESID 76 (C): CA 55.950 55.950 58.235 -2.285 RESID 76 (C): CB 29.488 29.488 30.565 -1.077 RESID 76 (C): H 8.269 8.269 8.978 -0.709 RESID 77 (G): N 111.816 111.816 108.861 2.955 RESID 77 (G): C 174.662 174.662 175.479 -0.817 RESID 77 (G): CA 47.002 47.002 46.607 0.395 RESID 77 (G): H 8.506 8.506 8.256 0.250 RESID 78 (G): N 113.070 113.070 115.179 -2.109 RESID 78 (G): C 172.811 172.811 173.991 -1.180 RESID 78 (G): CA 45.562 45.562 44.947 0.615 RESID 78 (G): H 8.893 8.893 9.245 -0.352 RESID 79 (D): N 119.638 119.638 120.131 -0.493 RESID 79 (D): HA 4.889 4.889 4.905 -0.016 RESID 79 (D): C 176.302 176.302 177.198 -0.896 RESID 79 (D): CA 52.930 52.930 53.223 -0.293 RESID 79 (D): CB 47.082 47.082 43.013 4.069 RESID 79 (D): H 7.797 7.797 7.892 -0.095 RESID 80 (L): N 128.693 128.693 123.854 4.839 RESID 80 (L): HA 4.074 4.074 4.104 -0.030 RESID 80 (L): C 179.059 179.059 179.147 -0.088 RESID 80 (L): CA 58.408 58.408 57.568 0.840 RESID 80 (L): CB 42.289 42.289 42.143 0.146 RESID 80 (L): H 8.587 8.587 9.058 -0.471 RESID 81 (L): N 118.808 118.808 120.434 -1.626 RESID 81 (L): HA 3.871 3.871 3.985 -0.114 RESID 81 (L): C 178.542 178.542 178.123 0.419 RESID 81 (L): CA 58.456 58.456 57.666 0.790 RESID 81 (L): CB 42.517 42.517 41.410 1.107 RESID 81 (L): H 9.987 9.987 9.234 0.753 RESID 82 (G): N 105.718 105.718 106.591 -0.873 RESID 82 (G): C 176.907 176.907 175.855 1.052 RESID 82 (G): CA 47.887 47.887 47.045 0.841 RESID 82 (G): H 7.572 7.572 7.839 -0.267 RESID 83 (E): N 121.784 121.784 122.416 -0.632 RESID 83 (E): HA 3.988 3.988 4.055 -0.067 RESID 83 (E): C 179.215 179.215 178.817 0.398 RESID 83 (E): CA 58.838 58.838 58.904 -0.066 RESID 83 (E): CB 29.385 29.385 29.634 -0.249 RESID 83 (E): H 7.531 7.531 7.943 -0.412 RESID 84 (L): N 118.571 118.571 119.886 -1.315 RESID 84 (L): HA 4.035 4.035 4.045 -0.010 RESID 84 (L): C 178.842 178.842 178.021 0.821 RESID 84 (L): CA 57.207 57.207 57.442 -0.235 RESID 84 (L): CB 42.255 42.255 42.308 -0.053 RESID 84 (L): H 7.726 7.726 7.913 -0.187 RESID 85 (L): N 115.231 115.231 114.959 0.272 RESID 85 (L): HA 3.819 3.819 4.078 -0.259 RESID 85 (L): C 177.773 177.773 177.743 0.030 RESID 85 (L): CA 55.997 55.997 56.032 -0.035 RESID 85 (L): CB 43.697 43.697 42.579 1.118 RESID 85 (L): H 8.098 8.098 8.092 0.006 RESID 86 (G): N 107.700 107.700 104.824 2.876 RESID 86 (G): C 174.143 174.143 173.854 0.289 RESID 86 (G): CA 46.221 46.221 45.358 0.863 RESID 86 (G): H 7.993 7.993 8.265 -0.272 RESID 87 (R): N 113.457 113.457 117.912 -4.455 RESID 87 (R): HA 4.655 4.655 4.690 -0.035 RESID 87 (R): C 174.720 174.720 174.641 0.079 RESID 87 (R): CA 54.040 54.040 53.747 0.293 RESID 87 (R): CB 34.139 34.139 31.639 2.500 RESID 87 (R): H 7.420 7.420 7.594 -0.174 RESID 88 (Q): N 116.390 116.390 120.653 -4.263 RESID 88 (Q): HA 4.074 4.074 4.531 -0.457 RESID 88 (Q): C 175.946 175.946 174.680 1.266 RESID 88 (Q): CA 56.932 56.932 56.293 0.639 RESID 88 (Q): CB 29.695 29.695 29.214 0.481 RESID 88 (Q): H 8.680 8.680 8.843 -0.163 RESID 89 (S): N 110.868 110.868 111.986 -1.118 RESID 89 (S): HA 5.434 5.434 5.372 0.062 RESID 89 (S): C 173.062 173.062 173.116 -0.054 RESID 89 (S): CA 56.819 56.819 56.892 -0.074 RESID 89 (S): CB 66.322 66.322 66.056 0.265 RESID 89 (S): H 7.643 7.643 7.557 0.086 RESID 90 (F): N 115.543 115.543 116.681 -1.138 RESID 90 (F): HA 4.696 4.696 4.958 -0.262 RESID 90 (F): C 170.352 170.352 172.443 -2.091 RESID 90 (F): CA 57.382 57.382 56.809 0.573 RESID 90 (F): CB 40.007 40.007 40.224 -0.217 RESID 90 (F): H 8.563 8.563 8.436 0.127 RESID 91 (S): N 113.760 113.760 115.071 -1.311 RESID 91 (S): HA 5.360 5.360 5.109 0.251 RESID 91 (S): CA 54.621 54.621 56.205 -1.584 RESID 91 (S): CB 65.235 65.235 66.824 -1.589 RESID 91 (S): H 8.971 8.971 8.344 0.627 RESID 92 (V): HA 3.897 3.897 3.972 -0.075 RESID 92 (V): CA 64.112 64.112 64.942 -0.830 RESID 92 (V): CB 31.017 31.017 31.364 -0.347 RESID 93 (K): N 116.633 116.633 118.442 -1.809 RESID 93 (K): HA 3.965 3.965 4.476 -0.511 RESID 93 (K): C 177.088 177.088 175.834 1.254 RESID 93 (K): CA 57.231 57.231 56.443 0.788 RESID 93 (K): CB 32.007 32.007 32.610 -0.603 RESID 93 (K): H 8.072 8.072 8.048 0.024 RESID 94 (D): N 115.257 115.257 119.215 -3.958 RESID 94 (D): HA 4.975 4.975 5.094 -0.119 RESID 94 (D): CA 51.255 51.255 51.769 -0.513 RESID 94 (D): CB 41.242 41.242 41.687 -0.445 RESID 94 (D): H 7.449 7.449 7.946 -0.497 RESID 95 (P): HA 4.427 4.427 4.664 -0.237 RESID 95 (P): CA 63.352 63.352 63.548 -0.196 RESID 95 (P): CB 32.055 32.055 32.425 -0.370 RESID 96 (S): N 118.817 118.817 117.384 1.433 RESID 96 (S): HA 4.222 4.222 4.376 -0.154 RESID 96 (S): CA 64.292 64.292 63.614 0.678 RESID 96 (S): CB 61.726 61.726 61.115 0.611 RESID 96 (S): H 8.060 8.060 8.452 -0.392 RESID 97 (P): HA 4.351 4.351 4.164 0.187 RESID 97 (P): CA 65.764 65.764 65.767 -0.003 RESID 97 (P): CB 31.316 31.316 31.362 -0.046 RESID 98 (L): N 117.964 117.964 118.458 -0.494 RESID 98 (L): HA 3.628 3.628 3.872 -0.244 RESID 98 (L): CA 57.147 57.147 57.358 -0.211 RESID 98 (L): CB 41.472 41.472 41.857 -0.385 RESID 98 (L): H 7.127 7.127 7.825 -0.698 RESID 99 (Y): N 118.182 118.182 117.300 0.882 RESID 99 (Y): HA 4.160 4.160 4.072 0.088 RESID 99 (Y): C 178.914 178.914 178.041 0.873 RESID 99 (Y): CA 60.912 60.912 61.556 -0.644 RESID 99 (Y): CB 36.928 36.928 37.674 -0.746 RESID 99 (Y): H 7.594 7.594 7.418 0.176 RESID 100 (D): N 119.704 119.704 119.964 -0.260 RESID 100 (D): HA 4.322 4.322 4.352 -0.030 RESID 100 (D): C 177.737 177.737 178.354 -0.617 RESID 100 (D): CA 57.639 57.639 57.545 0.094 RESID 100 (D): CB 40.893 40.893 40.740 0.153 RESID 100 (D): H 8.262 8.262 8.653 -0.391 RESID 101 (M): N 118.844 118.844 117.149 1.695 RESID 101 (M): HA 3.974 3.974 4.228 -0.254 RESID 101 (M): C 180.080 180.080 176.783 3.297 RESID 101 (M): CA 59.109 59.109 58.156 0.953 RESID 101 (M): CB 31.566 31.566 32.556 -0.990 RESID 101 (M): H 7.276 7.276 7.207 0.069 RESID 102 (L): N 121.869 121.869 117.791 4.078 RESID 102 (L): HA 3.702 3.702 4.385 -0.683 RESID 102 (L): C 178.566 178.566 179.234 -0.668 RESID 102 (L): CA 58.646 58.646 56.278 2.368 RESID 102 (L): CB 41.243 41.243 42.137 -0.894 RESID 102 (L): H 8.497 8.497 7.738 0.759 RESID 103 (R): N 117.292 117.292 119.358 -2.066 RESID 103 (R): HA 3.960 3.960 4.425 -0.465 RESID 103 (R): C 178.818 178.818 177.439 1.379 RESID 103 (R): CA 59.269 59.269 57.979 1.290 RESID 103 (R): CB 30.031 30.031 29.407 0.624 RESID 103 (R): H 7.902 7.902 8.533 -0.631 RESID 104 (K): N 114.385 114.385 118.192 -3.807 RESID 104 (K): HA 4.230 4.230 4.078 0.152 RESID 104 (K): C 177.556 177.556 177.354 0.202 RESID 104 (K): CA 57.648 57.648 58.207 -0.559 RESID 104 (K): CB 34.160 34.160 32.131 2.029 RESID 104 (K): H 7.176 7.176 7.957 -0.781 RESID 105 (N): N 114.310 114.310 117.801 -3.491 RESID 105 (N): HA 4.748 4.748 4.722 0.026 RESID 105 (N): C 172.822 172.822 175.532 -2.710 RESID 105 (N): CA 54.721 54.721 54.184 0.537 RESID 105 (N): CB 42.360 42.360 40.160 2.200 RESID 105 (N): H 7.669 7.669 7.893 -0.224 RESID 106 (L): N 118.690 118.690 119.086 -0.396 RESID 106 (L): HA 4.740 4.740 4.716 0.024 RESID 106 (L): C 175.658 175.658 177.220 -1.562 RESID 106 (L): CA 54.270 54.270 54.369 -0.099 RESID 106 (L): CB 43.390 43.390 43.121 0.269 RESID 106 (L): H 7.464 7.464 7.740 -0.276 RESID 107 (V): N 122.918 122.918 117.884 5.034 RESID 107 (V): HA 4.195 4.195 4.189 0.006 RESID 107 (V): C 176.054 176.054 175.888 0.166 RESID 107 (V): CA 62.107 62.107 61.263 0.844 RESID 107 (V): CB 33.327 33.327 29.971 3.356 RESID 107 (V): H 8.201 8.201 8.400 -0.199 RESID 108 (T): N 121.137 121.137 117.745 3.392 RESID 108 (T): HA 4.333 4.333 4.312 0.021 RESID 108 (T): C 174.216 174.216 175.422 -1.206 RESID 108 (T): CA 62.534 62.534 62.837 -0.303 RESID 108 (T): CB 69.689 69.689 70.386 -0.697 RESID 108 (T): H 8.532 8.532 7.892 0.640 RESID 109 (L): N 125.668 125.668 123.220 2.448 RESID 109 (L): HA 4.356 4.356 4.420 -0.064 RESID 109 (L): C 176.523 176.523 176.311 0.212 RESID 109 (L): CA 54.909 54.909 54.920 -0.011 RESID 109 (L): CB 42.289 42.289 41.626 0.663 RESID 109 (L): H 8.322 8.322 8.441 -0.119 RESID 110 (A): N 125.196 125.196 121.645 3.551 RESID 110 (A): HA 4.365 4.365 4.468 -0.103 RESID 110 (A): C 176.847 176.847 175.416 1.431 RESID 110 (A): CA 52.445 52.445 51.673 0.772 RESID 110 (A): CB 19.617 19.617 20.953 -1.336 RESID 110 (A): H 8.265 8.265 7.437 0.828 N HA C CA CB H RESID 25 (N): 1.312 0.064 0.131 -0.178 1.407 -0.156 RESID 26 (Q): 2.850 0.035 0.687 1.917 0.766 0.313 RESID 27 (V): -5.304 0.571 -0.521 -1.508 2.855 1.277 RESID 28 (R): 0.869 1.031 ----- -1.992 0.137 0.589 RESID 29 (P): ----- 0.306 ----- -0.140 -1.084 ----- RESID 30 (K): 1.459 -0.067 -1.060 1.998 0.180 0.080 RESID 31 (L): -2.172 -0.009 ----- 0.348 0.263 -0.268 RESID 32 (P): ----- -0.175 ----- 0.820 0.017 ----- RESID 33 (L): -5.796 -0.215 -0.996 -1.398 0.121 -0.916 RESID 34 (L): 1.187 -0.482 -0.723 -0.374 -0.100 -0.071 RESID 35 (K): -3.049 -0.314 1.570 0.706 0.461 0.045 RESID 36 (I): -0.338 -0.558 -1.577 -0.433 -0.258 -0.596 RESID 37 (L): -1.468 -0.459 1.163 0.531 -2.475 0.131 RESID 38 (H): -1.516 0.382 2.290 -2.346 0.365 0.182 RESID 39 (A): 1.931 0.064 1.025 0.410 -0.584 -0.261 RESID 40 (A): -0.603 -0.034 -0.766 1.165 1.608 0.202 RESID 41 (G): -2.590 ----- 0.199 -0.695 ----- -0.263 RESID 42 (A): 2.283 -0.017 0.641 1.063 -0.652 -0.035 RESID 43 (Q): -0.695 -0.353 -0.483 -0.271 1.938 0.363 RESID 44 (G): -2.111 ----- 0.463 -1.651 ----- -0.195 RESID 45 (E): -6.815 0.752 -1.426 2.072 2.463 0.099 RESID 46 (M): -7.238 0.610 0.225 -1.468 4.146 -0.013 RESID 47 (F): 3.734 0.236 1.719 1.851 7.444 0.508 RESID 48 (T): -3.953 0.260 0.033 -1.746 1.234 0.746 RESID 49 (V): -0.647 -0.214 -0.098 0.302 -0.194 -0.030 RESID 50 (K): 1.922 -0.120 1.643 1.065 0.937 -0.438 RESID 51 (E): -0.121 -0.120 -0.179 1.209 1.467 0.050 RESID 52 (V): 1.093 -0.962 -0.626 1.285 0.227 -0.170 RESID 53 (M): -1.769 0.110 1.548 -1.187 0.527 -0.054 RESID 54 (H): -2.629 -0.048 1.601 -0.119 1.010 0.735 RESID 55 (Y): -1.732 0.008 -0.901 1.915 1.223 0.863 RESID 56 (L): 1.138 ----- -0.527 1.358 -0.114 -0.106 RESID 57 (G): -1.693 ----- 0.089 -0.499 ----- -0.651 RESID 58 (Q): -2.560 -0.201 -0.349 0.087 0.084 -0.449 RESID 59 (Y): -1.703 -0.309 -1.386 -0.044 -0.223 0.331 RESID 60 (I): -2.569 -0.380 -0.279 -0.271 0.361 -1.000 RESID 61 (M): -3.329 0.107 2.663 -0.346 -1.100 -0.258 RESID 62 (V): 1.234 0.187 1.547 0.482 -0.323 0.861 RESID 63 (K): -1.268 0.093 -1.101 -0.789 -1.300 -0.236 RESID 64 (Q): 1.265 -0.106 0.220 -0.068 0.440 -0.224 RESID 65 (L): -2.319 0.126 0.383 0.807 -0.460 0.628 RESID 66 (Y): -2.351 0.621 -1.395 -0.742 0.759 0.067 RESID 67 (D): 1.463 -0.403 -0.536 0.079 -0.401 0.135 RESID 68 (Q): -0.137 -0.276 -0.207 0.332 0.522 -0.148 RESID 69 (Q): -1.708 0.077 0.056 0.374 0.405 0.240 RESID 70 (E): 4.684 -0.219 -0.417 -0.290 -0.438 0.634 RESID 71 (Q): -3.616 0.451 -2.474 1.073 -0.144 -0.717 RESID 72 (H): -5.299 -0.214 -0.764 -0.808 1.255 -0.751 RESID 73 (M): -0.968 0.408 0.117 -0.685 -2.145 0.059 RESID 74 (V): -4.754 -0.220 0.951 0.377 0.481 -0.154 RESID 75 (Y): -0.587 -0.021 -1.068 -1.129 -1.869 0.132 RESID 76 (C): -1.154 0.038 -0.070 -2.285 -1.077 -0.709 RESID 77 (G): 2.955 ----- -0.817 0.395 ----- 0.250 RESID 78 (G): -2.109 ----- -1.180 0.615 ----- -0.352 RESID 79 (D): -0.493 -0.016 -0.896 -0.293 4.069 -0.095 RESID 80 (L): 4.839 -0.030 -0.088 0.840 0.146 -0.471 RESID 81 (L): -1.626 -0.114 0.419 0.790 1.107 0.753 RESID 82 (G): -0.873 ----- 1.052 0.841 ----- -0.267 RESID 83 (E): -0.632 -0.067 0.398 -0.066 -0.249 -0.412 RESID 84 (L): -1.315 -0.010 0.821 -0.235 -0.053 -0.187 RESID 85 (L): 0.272 -0.259 0.030 -0.035 1.118 0.006 RESID 86 (G): 2.876 ----- 0.289 0.863 ----- -0.272 RESID 87 (R): -4.455 -0.035 0.079 0.293 2.500 -0.174 RESID 88 (Q): -4.263 -0.457 1.266 0.639 0.481 -0.163 RESID 89 (S): -1.118 0.062 -0.054 -0.074 0.265 0.086 RESID 90 (F): -1.138 -0.262 -2.091 0.573 -0.217 0.127 RESID 91 (S): -1.311 0.251 ----- -1.584 -1.589 0.627 RESID 92 (V): ----- -0.075 ----- -0.830 -0.347 ----- RESID 93 (K): -1.809 -0.511 1.254 0.788 -0.603 0.024 RESID 94 (D): -3.958 -0.119 ----- -0.513 -0.445 -0.497 RESID 95 (P): ----- -0.237 ----- -0.196 -0.370 ----- RESID 96 (S): 1.433 -0.154 ----- 0.678 0.611 -0.392 RESID 97 (P): ----- 0.187 ----- -0.003 -0.046 ----- RESID 98 (L): -0.494 -0.244 ----- -0.211 -0.385 -0.698 RESID 99 (Y): 0.882 0.088 0.873 -0.644 -0.746 0.176 RESID 100 (D): -0.260 -0.030 -0.617 0.094 0.153 -0.391 RESID 101 (M): 1.695 -0.254 3.297 0.953 -0.990 0.069 RESID 102 (L): 4.078 -0.683 -0.668 2.368 -0.894 0.759 RESID 103 (R): -2.066 -0.465 1.379 1.290 0.624 -0.631 RESID 104 (K): -3.807 0.152 0.202 -0.559 2.029 -0.781 RESID 105 (N): -3.491 0.026 -2.710 0.537 2.200 -0.224 RESID 106 (L): -0.396 0.024 -1.562 -0.099 0.269 -0.276 RESID 107 (V): 5.034 0.006 0.166 0.844 3.356 -0.199 RESID 108 (T): 3.392 0.021 -1.206 -0.303 -0.697 0.640 RESID 109 (L): 2.448 -0.064 0.212 -0.011 0.663 -0.119 RESID 110 (A): 3.551 -0.103 1.431 0.772 -1.336 0.828 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 82 Average Difference: 0.725 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 93 Average Difference: -0.012 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 76 Average Difference: -0.019 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 87 Average Difference: -0.102 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 80 Average Difference: -0.390 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 82 Average Difference: 0.027 +/- 0.460 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.424 2.345 RESID 24 (I): HA 4.149 4.149 4.566 -0.417 RESID 24 (I): C 175.650 175.650 175.662 -0.012 RESID 24 (I): CA 61.085 61.085 59.839 1.246 RESID 24 (I): CB 38.887 38.887 40.053 -1.166 RESID 24 (I): H 8.127 8.127 8.320 -0.193 RESID 25 (N): N 121.926 121.926 121.800 0.126 RESID 25 (N): HA 4.717 4.717 4.758 -0.041 RESID 25 (N): C 174.775 174.775 174.434 0.341 RESID 25 (N): CA 53.316 53.316 53.090 0.226 RESID 25 (N): CB 39.252 39.252 37.508 1.744 RESID 25 (N): H 8.441 8.441 8.603 -0.162 RESID 26 (Q): N 118.882 118.882 114.945 3.937 RESID 26 (Q): HA 4.569 4.569 4.550 0.019 RESID 26 (Q): C 175.291 175.291 173.778 1.513 RESID 26 (Q): CA 55.531 55.531 54.382 1.149 RESID 26 (Q): CB 31.943 31.943 30.734 1.209 RESID 26 (Q): H 8.206 8.206 7.744 0.462 RESID 27 (V): N 114.037 114.037 115.132 -1.095 RESID 27 (V): HA 4.849 4.849 4.328 0.521 RESID 27 (V): C 173.900 173.900 174.850 -0.950 RESID 27 (V): CA 58.943 58.943 61.332 -2.389 RESID 27 (V): CB 35.761 35.761 32.880 2.881 RESID 27 (V): H 9.411 9.411 7.884 1.527 RESID 28 (R): N 121.820 121.820 119.787 2.033 RESID 28 (R): HA 5.453 5.453 4.533 0.920 RESID 28 (R): CA 52.421 52.421 53.602 -1.181 RESID 28 (R): CB 33.438 33.438 33.027 0.411 RESID 28 (R): H 8.904 8.904 8.268 0.636 RESID 29 (P): HA 4.996 4.996 4.664 0.332 RESID 29 (P): CA 61.767 61.767 62.176 -0.409 RESID 29 (P): CB 32.078 32.078 33.139 -1.061 RESID 30 (K): N 121.343 121.343 119.694 1.649 RESID 30 (K): HA 4.202 4.202 4.233 -0.031 RESID 30 (K): C 177.557 177.557 178.621 -1.064 RESID 30 (K): CA 57.645 57.645 55.732 1.913 RESID 30 (K): CB 33.858 33.858 33.688 0.170 RESID 30 (K): H 8.479 8.479 8.414 0.065 RESID 31 (L): N 121.732 121.732 123.615 -1.883 RESID 31 (L): HA 4.066 4.066 4.118 -0.052 RESID 31 (L): CA 59.993 59.993 59.451 0.542 RESID 31 (L): CB 39.677 39.677 39.684 -0.007 RESID 31 (L): H 8.621 8.621 8.862 -0.241 RESID 32 (P): HA 4.135 4.135 4.306 -0.171 RESID 32 (P): CA 66.355 66.355 65.468 0.887 RESID 32 (P): CB 31.303 31.303 31.348 -0.045 RESID 33 (L): N 113.389 113.389 118.520 -5.131 RESID 33 (L): HA 3.982 3.982 4.200 -0.218 RESID 33 (L): C 177.726 177.726 178.444 -0.718 RESID 33 (L): CA 55.985 55.985 57.198 -1.213 RESID 33 (L): CB 41.687 41.687 41.881 -0.194 RESID 33 (L): H 6.601 6.601 7.555 -0.954 RESID 34 (L): N 121.911 121.911 120.899 1.012 RESID 34 (L): HA 3.399 3.399 3.823 -0.424 RESID 34 (L): C 177.467 177.467 178.137 -0.670 RESID 34 (L): CA 58.071 58.071 58.738 -0.667 RESID 34 (L): CB 41.726 41.726 41.777 -0.051 RESID 34 (L): H 8.414 8.414 8.521 -0.107 RESID 35 (K): N 115.046 115.046 117.915 -2.869 RESID 35 (K): HA 3.807 3.807 4.163 -0.356 RESID 35 (K): C 180.207 180.207 178.607 1.600 RESID 35 (K): CA 59.830 59.830 59.099 0.732 RESID 35 (K): CB 32.193 32.193 31.738 0.455 RESID 35 (K): H 7.981 7.981 7.493 0.488 RESID 36 (I): N 120.133 120.133 121.200 -1.067 RESID 36 (I): HA 3.315 3.315 3.937 -0.622 RESID 36 (I): C 176.418 176.418 177.880 -1.462 RESID 36 (I): CA 64.315 64.315 64.665 -0.350 RESID 36 (I): CB 37.373 37.373 37.747 -0.374 RESID 36 (I): H 6.749 6.749 7.332 -0.583 RESID 37 (L): N 116.871 116.871 118.387 -1.516 RESID 37 (L): HA 3.535 3.535 4.055 -0.520 RESID 37 (L): C 180.263 180.263 179.194 1.069 RESID 37 (L): CA 58.102 58.102 57.026 1.076 RESID 37 (L): CB 38.981 38.981 40.525 -1.544 RESID 37 (L): H 7.643 7.643 7.516 0.127 RESID 38 (H): N 117.736 117.736 119.052 -1.316 RESID 38 (H): HA 4.662 4.662 4.249 0.413 RESID 38 (H): C 179.936 179.936 177.682 2.254 RESID 38 (H): CA 57.124 57.124 59.326 -2.202 RESID 38 (H): CB 30.617 30.617 30.295 0.322 RESID 38 (H): H 8.939 8.939 8.467 0.472 RESID 39 (A): N 124.182 124.182 122.386 1.796 RESID 39 (A): HA 4.254 4.254 4.156 0.098 RESID 39 (A): C 178.764 178.764 177.740 1.024 RESID 39 (A): CA 54.902 54.902 54.461 0.441 RESID 39 (A): CB 17.989 17.989 18.544 -0.555 RESID 39 (A): H 7.960 7.960 8.314 -0.354 RESID 40 (A): N 118.208 118.208 118.648 -0.440 RESID 40 (A): HA 4.422 4.422 4.454 -0.032 RESID 40 (A): C 176.261 176.261 177.049 -0.788 RESID 40 (A): CA 51.956 51.956 50.760 1.196 RESID 40 (A): CB 20.906 20.906 19.391 1.515 RESID 40 (A): H 7.652 7.652 7.443 0.209 RESID 41 (G): N 104.057 104.057 106.793 -2.736 RESID 41 (G): C 174.412 174.412 174.215 0.197 RESID 41 (G): CA 44.740 44.740 45.457 -0.717 RESID 41 (G): H 7.687 7.687 7.915 -0.228 RESID 42 (A): N 123.727 123.727 121.735 1.992 RESID 42 (A): HA 3.637 3.637 3.785 -0.148 RESID 42 (A): C 175.956 175.956 175.177 0.779 RESID 42 (A): CA 52.536 52.536 51.545 0.991 RESID 42 (A): CB 19.127 19.127 19.905 -0.778 RESID 42 (A): H 7.569 7.569 7.397 0.172 RESID 43 (Q): N 117.659 117.659 117.045 0.614 RESID 43 (Q): HA 4.379 4.379 4.703 -0.324 RESID 43 (Q): C 175.528 175.528 175.950 -0.422 RESID 43 (Q): CA 54.500 54.500 54.558 -0.058 RESID 43 (Q): CB 31.835 31.835 29.708 2.127 RESID 43 (Q): H 8.537 8.537 8.267 0.270 RESID 44 (G): N 108.246 108.246 112.688 -4.442 RESID 44 (G): C 174.073 174.073 173.328 0.745 RESID 44 (G): CA 44.500 44.500 45.915 -1.415 RESID 44 (G): H 8.545 8.545 8.573 -0.028 RESID 45 (E): N 114.649 114.649 121.037 -6.388 RESID 45 (E): HA 4.610 4.610 3.717 0.893 RESID 45 (E): C 174.007 174.007 175.336 -1.329 RESID 45 (E): CA 56.851 56.851 54.814 2.037 RESID 45 (E): CB 32.797 32.797 30.023 2.775 RESID 45 (E): H 8.309 8.309 8.289 0.020 RESID 46 (M): N 115.512 115.512 122.793 -7.281 RESID 46 (M): HA 5.060 5.060 4.379 0.681 RESID 46 (M): C 174.637 174.637 174.322 0.315 RESID 46 (M): CA 54.012 54.012 55.473 -1.461 RESID 46 (M): CB 35.618 35.618 31.372 4.246 RESID 46 (M): H 6.881 6.881 7.040 -0.159 RESID 47 (F): N 119.006 119.006 114.110 4.896 RESID 47 (F): HA 5.102 5.102 5.028 0.074 RESID 47 (F): C 175.742 175.742 174.258 1.484 RESID 47 (F): CA 57.167 57.167 55.248 1.919 RESID 47 (F): CB 46.737 46.737 40.331 6.406 RESID 47 (F): H 8.618 8.618 7.699 0.919 RESID 48 (T): N 110.826 110.826 116.593 -5.767 RESID 48 (T): HA 4.979 4.979 4.512 0.467 RESID 48 (T): C 176.666 176.666 176.114 0.552 RESID 48 (T): CA 60.870 60.870 61.410 -0.540 RESID 48 (T): CB 70.941 70.941 70.218 0.723 RESID 48 (T): H 9.140 9.140 8.491 0.649 RESID 49 (V): N 121.955 121.955 122.120 -0.165 RESID 49 (V): HA 3.386 3.386 3.554 -0.168 RESID 49 (V): C 177.726 177.726 177.850 -0.124 RESID 49 (V): CA 68.091 68.091 67.521 0.570 RESID 49 (V): CB 31.332 31.332 31.655 -0.323 RESID 49 (V): H 9.104 9.104 8.944 0.160 RESID 50 (K): N 118.624 118.624 117.304 1.320 RESID 50 (K): HA 3.952 3.952 4.078 -0.126 RESID 50 (K): C 180.060 180.060 178.730 1.330 RESID 50 (K): CA 60.196 60.196 58.975 1.221 RESID 50 (K): CB 32.557 32.557 31.686 0.870 RESID 50 (K): H 8.168 8.168 8.565 -0.397 RESID 51 (E): N 119.782 119.782 119.944 -0.162 RESID 51 (E): HA 4.038 4.038 4.124 -0.086 RESID 51 (E): C 178.583 178.583 178.739 -0.156 RESID 51 (E): CA 59.622 59.622 58.404 1.218 RESID 51 (E): CB 31.206 31.206 29.636 1.570 RESID 51 (E): H 7.884 7.884 7.820 0.064 RESID 52 (V): N 119.239 119.239 118.196 1.043 RESID 52 (V): HA 3.253 3.253 4.169 -0.916 RESID 52 (V): C 177.546 177.546 178.190 -0.644 RESID 52 (V): CA 67.725 67.725 66.417 1.308 RESID 52 (V): CB 31.073 31.073 30.851 0.222 RESID 52 (V): H 8.268 8.268 8.360 -0.092 RESID 53 (M): N 114.767 114.767 116.765 -1.998 RESID 53 (M): HA 4.191 4.191 4.057 0.134 RESID 53 (M): C 178.640 178.640 176.996 1.644 RESID 53 (M): CA 57.503 57.503 58.925 -1.422 RESID 53 (M): CB 32.543 32.543 32.063 0.480 RESID 53 (M): H 8.221 8.221 8.234 -0.013 RESID 54 (H): N 118.978 118.978 121.456 -2.478 RESID 54 (H): HA 4.140 4.140 4.157 -0.017 RESID 54 (H): C 178.531 178.531 176.998 1.533 RESID 54 (H): CA 59.967 59.967 59.989 -0.022 RESID 54 (H): CB 30.180 30.180 29.077 1.103 RESID 54 (H): H 8.086 8.086 7.381 0.705 RESID 55 (Y): N 116.937 116.937 117.916 -0.979 RESID 55 (Y): HA 3.865 3.865 3.864 0.001 RESID 55 (Y): C 177.684 177.684 178.503 -0.819 RESID 55 (Y): CA 63.483 63.483 61.157 2.326 RESID 55 (Y): CB 38.826 38.826 37.432 1.394 RESID 55 (Y): H 8.466 8.466 7.451 1.015 RESID 56 (L): N 121.122 121.122 120.489 0.633 RESID 56 (L): C 178.438 178.438 179.145 -0.707 RESID 56 (L): CA 58.625 58.625 58.002 0.623 RESID 56 (L): CB 41.698 41.698 41.578 0.120 RESID 56 (L): H 8.445 8.445 8.383 0.062 RESID 57 (G): N 105.294 105.294 106.614 -1.320 RESID 57 (G): C 175.796 175.796 175.847 -0.051 RESID 57 (G): CA 46.882 46.882 47.498 -0.616 RESID 57 (G): H 7.630 7.630 8.460 -0.830 RESID 58 (Q): N 119.080 119.080 121.489 -2.409 RESID 58 (Q): HA 3.831 3.831 4.041 -0.210 RESID 58 (Q): C 177.478 177.478 177.881 -0.403 RESID 58 (Q): CA 58.471 58.471 58.334 0.137 RESID 58 (Q): CB 28.358 28.358 28.271 0.087 RESID 58 (Q): H 7.682 7.682 7.832 -0.150 RESID 59 (Y): N 121.140 121.140 122.968 -1.828 RESID 59 (Y): HA 3.809 3.809 4.109 -0.300 RESID 59 (Y): C 176.215 176.215 177.652 -1.437 RESID 59 (Y): CA 62.349 62.349 62.498 -0.149 RESID 59 (Y): CB 38.397 38.397 38.653 -0.256 RESID 59 (Y): H 8.515 8.515 8.234 0.281 RESID 60 (I): N 116.941 116.941 119.400 -2.459 RESID 60 (I): HA 3.282 3.282 3.690 -0.408 RESID 60 (I): C 177.952 177.952 178.305 -0.353 RESID 60 (I): CA 65.516 65.516 65.737 -0.221 RESID 60 (I): CB 38.334 38.334 38.024 0.310 RESID 60 (I): H 7.589 7.589 8.683 -1.094 RESID 61 (M): N 115.944 115.944 119.187 -3.243 RESID 61 (M): HA 4.511 4.511 4.425 0.086 RESID 61 (M): C 180.579 180.579 177.816 2.763 RESID 61 (M): CA 57.598 57.598 58.070 -0.472 RESID 61 (M): CB 31.334 31.334 32.474 -1.140 RESID 61 (M): H 7.736 7.736 8.046 -0.310 RESID 62 (V): N 121.027 121.027 120.364 0.663 RESID 62 (V): HA 3.835 3.835 3.738 0.097 RESID 62 (V): C 178.786 178.786 177.408 1.378 RESID 62 (V): CA 65.635 65.635 65.122 0.513 RESID 62 (V): CB 31.692 31.692 31.745 -0.053 RESID 62 (V): H 9.046 9.046 8.176 0.870 RESID 63 (K): N 116.925 116.925 118.186 -1.261 RESID 63 (K): HA 4.055 4.055 3.987 0.068 RESID 63 (K): C 174.784 174.784 175.962 -1.178 RESID 63 (K): CA 55.877 55.877 56.487 -0.610 RESID 63 (K): CB 31.179 31.179 32.506 -1.327 RESID 63 (K): H 7.835 7.835 8.139 -0.304 RESID 64 (Q): N 115.390 115.390 113.842 1.548 RESID 64 (Q): HA 3.652 3.652 3.751 -0.099 RESID 64 (Q): C 175.550 175.550 175.413 0.137 RESID 64 (Q): CA 56.698 56.698 56.599 0.099 RESID 64 (Q): CB 26.101 26.101 25.784 0.317 RESID 64 (Q): H 7.664 7.664 7.931 -0.267 RESID 65 (L): N 115.745 115.745 118.779 -3.034 RESID 65 (L): HA 4.443 4.443 4.324 0.119 RESID 65 (L): C 175.979 175.979 175.015 0.964 RESID 65 (L): CA 54.475 54.475 53.475 1.000 RESID 65 (L): CB 41.665 41.665 42.680 -1.015 RESID 65 (L): H 8.060 8.060 7.337 0.723 RESID 66 (Y): N 113.559 113.559 116.032 -2.473 RESID 66 (Y): HA 5.270 5.270 4.841 0.429 RESID 66 (Y): C 174.107 174.107 175.465 -1.358 RESID 66 (Y): CA 54.569 54.569 54.450 0.118 RESID 66 (Y): CB 39.535 39.535 39.113 0.422 RESID 66 (Y): H 6.881 6.881 6.628 0.253 RESID 67 (D): N 122.377 122.377 119.841 2.536 RESID 67 (D): HA 4.428 4.428 4.756 -0.328 RESID 67 (D): C 176.779 176.779 177.309 -0.530 RESID 67 (D): CA 53.867 53.867 54.238 -0.371 RESID 67 (D): CB 43.117 43.117 43.243 -0.126 RESID 67 (D): H 8.311 8.311 8.362 -0.051 RESID 68 (Q): N 123.286 123.286 122.213 1.073 RESID 68 (Q): HA 3.891 3.891 4.235 -0.344 RESID 68 (Q): C 177.122 177.122 177.641 -0.519 RESID 68 (Q): CA 58.767 58.767 58.207 0.560 RESID 68 (Q): CB 28.883 28.883 28.730 0.153 RESID 68 (Q): H 8.564 8.564 8.761 -0.197 RESID 69 (Q): N 115.517 115.517 116.508 -0.991 RESID 69 (Q): HA 4.338 4.338 4.370 -0.032 RESID 69 (Q): C 176.272 176.272 176.319 -0.047 RESID 69 (Q): CA 56.914 56.914 56.370 0.544 RESID 69 (Q): CB 29.828 29.828 30.230 -0.402 RESID 69 (Q): H 8.365 8.365 8.405 -0.040 RESID 70 (E): N 122.421 122.421 118.919 3.502 RESID 70 (E): HA 4.472 4.472 4.717 -0.245 RESID 70 (E): C 175.832 175.832 176.373 -0.541 RESID 70 (E): CA 54.974 54.974 55.223 -0.249 RESID 70 (E): CB 29.537 29.537 30.020 -0.483 RESID 70 (E): H 8.227 8.227 7.983 0.244 RESID 71 (Q): N 119.320 119.320 122.819 -3.499 RESID 71 (Q): HA 4.436 4.436 3.979 0.457 RESID 71 (Q): C 174.308 174.308 176.924 -2.616 RESID 71 (Q): CA 59.391 59.391 58.216 1.175 RESID 71 (Q): CB 28.075 28.075 28.132 -0.057 RESID 71 (Q): H 8.209 8.209 8.938 -0.729 RESID 72 (H): N 109.930 109.930 115.225 -5.295 RESID 72 (H): HA 4.193 4.193 4.468 -0.275 RESID 72 (H): C 173.866 173.866 174.086 -0.220 RESID 72 (H): CA 56.032 56.032 56.767 -0.735 RESID 72 (H): CB 31.037 31.037 29.883 1.154 RESID 72 (H): H 7.392 7.392 8.189 -0.797 RESID 73 (M): N 119.471 119.471 120.134 -0.663 RESID 73 (M): HA 4.592 4.592 4.261 0.331 RESID 73 (M): C 174.242 174.242 173.985 0.257 RESID 73 (M): CA 52.955 52.955 54.128 -1.173 RESID 73 (M): CB 31.351 31.351 33.882 -2.531 RESID 73 (M): H 7.693 7.693 7.542 0.151 RESID 74 (V): N 122.811 122.811 126.309 -3.498 RESID 74 (V): HA 3.925 3.925 4.113 -0.188 RESID 74 (V): C 174.851 174.851 173.701 1.150 RESID 74 (V): CA 61.355 61.355 60.956 0.399 RESID 74 (V): CB 32.479 32.479 33.430 -0.951 RESID 74 (V): H 8.444 8.444 8.569 -0.125 RESID 75 (Y): N 125.895 125.895 125.474 0.421 RESID 75 (Y): HA 4.766 4.766 4.866 -0.100 RESID 75 (Y): C 174.923 174.923 175.432 -0.509 RESID 75 (Y): CA 57.567 57.567 57.684 -0.117 RESID 75 (Y): CB 38.494 38.494 41.279 -2.785 RESID 75 (Y): H 8.253 8.253 8.506 -0.253 RESID 76 (C): N 116.829 116.829 118.251 -1.422 RESID 76 (C): HA 4.748 4.748 4.708 0.040 RESID 76 (C): C 174.231 174.231 174.355 -0.124 RESID 76 (C): CA 55.950 55.950 58.349 -2.399 RESID 76 (C): CB 29.488 29.488 30.786 -1.298 RESID 76 (C): H 8.269 8.269 9.050 -0.781 RESID 77 (G): N 111.816 111.816 108.890 2.926 RESID 77 (G): C 174.662 174.662 175.466 -0.804 RESID 77 (G): CA 47.002 47.002 46.581 0.421 RESID 77 (G): H 8.506 8.506 8.255 0.251 RESID 78 (G): N 113.070 113.070 115.186 -2.116 RESID 78 (G): C 172.811 172.811 174.010 -1.199 RESID 78 (G): CA 45.562 45.562 44.988 0.574 RESID 78 (G): H 8.893 8.893 9.210 -0.317 RESID 79 (D): N 119.638 119.638 120.253 -0.615 RESID 79 (D): HA 4.889 4.889 4.922 -0.033 RESID 79 (D): C 176.302 176.302 177.227 -0.925 RESID 79 (D): CA 52.930 52.930 53.229 -0.299 RESID 79 (D): CB 47.082 47.082 42.922 4.160 RESID 79 (D): H 7.797 7.797 7.853 -0.056 RESID 80 (L): N 128.693 128.693 124.338 4.355 RESID 80 (L): HA 4.074 4.074 4.203 -0.129 RESID 80 (L): C 179.059 179.059 179.289 -0.230 RESID 80 (L): CA 58.408 58.408 57.714 0.694 RESID 80 (L): CB 42.289 42.289 41.563 0.726 RESID 80 (L): H 8.587 8.587 9.080 -0.493 RESID 81 (L): N 118.808 118.808 120.315 -1.507 RESID 81 (L): HA 3.871 3.871 4.044 -0.173 RESID 81 (L): C 178.542 178.542 178.624 -0.082 RESID 81 (L): CA 58.456 58.456 57.953 0.503 RESID 81 (L): CB 42.517 42.517 41.387 1.130 RESID 81 (L): H 9.987 9.987 9.166 0.821 RESID 82 (G): N 105.718 105.718 106.470 -0.752 RESID 82 (G): C 176.907 176.907 175.926 0.981 RESID 82 (G): CA 47.887 47.887 47.257 0.630 RESID 82 (G): H 7.572 7.572 7.889 -0.317 RESID 83 (E): N 121.784 121.784 122.317 -0.533 RESID 83 (E): HA 3.988 3.988 4.122 -0.134 RESID 83 (E): C 179.215 179.215 178.519 0.696 RESID 83 (E): CA 58.838 58.838 58.456 0.382 RESID 83 (E): CB 29.385 29.385 29.241 0.144 RESID 83 (E): H 7.531 7.531 7.910 -0.379 RESID 84 (L): N 118.571 118.571 119.689 -1.118 RESID 84 (L): HA 4.035 4.035 4.048 -0.013 RESID 84 (L): C 178.842 178.842 178.189 0.653 RESID 84 (L): CA 57.207 57.207 57.330 -0.123 RESID 84 (L): CB 42.255 42.255 42.203 0.052 RESID 84 (L): H 7.726 7.726 7.766 -0.040 RESID 85 (L): N 115.231 115.231 115.253 -0.022 RESID 85 (L): HA 3.819 3.819 4.184 -0.365 RESID 85 (L): C 177.773 177.773 177.469 0.304 RESID 85 (L): CA 55.997 55.997 55.629 0.368 RESID 85 (L): CB 43.697 43.697 42.638 1.060 RESID 85 (L): H 8.098 8.098 8.168 -0.070 RESID 86 (G): N 107.700 107.700 105.566 2.134 RESID 86 (G): C 174.143 174.143 173.790 0.353 RESID 86 (G): CA 46.221 46.221 45.490 0.731 RESID 86 (G): H 7.993 7.993 8.201 -0.208 RESID 87 (R): N 113.457 113.457 117.800 -4.343 RESID 87 (R): HA 4.655 4.655 4.688 -0.033 RESID 87 (R): C 174.720 174.720 174.577 0.143 RESID 87 (R): CA 54.040 54.040 53.733 0.307 RESID 87 (R): CB 34.139 34.139 31.629 2.510 RESID 87 (R): H 7.420 7.420 7.592 -0.172 RESID 88 (Q): N 116.390 116.390 120.398 -4.008 RESID 88 (Q): HA 4.074 4.074 4.504 -0.430 RESID 88 (Q): C 175.946 175.946 174.736 1.210 RESID 88 (Q): CA 56.932 56.932 56.376 0.556 RESID 88 (Q): CB 29.695 29.695 29.116 0.579 RESID 88 (Q): H 8.680 8.680 8.807 -0.127 RESID 89 (S): N 110.868 110.868 111.502 -0.634 RESID 89 (S): HA 5.434 5.434 5.210 0.224 RESID 89 (S): C 173.062 173.062 172.950 0.112 RESID 89 (S): CA 56.819 56.819 56.907 -0.088 RESID 89 (S): CB 66.322 66.322 66.010 0.312 RESID 89 (S): H 7.643 7.643 7.513 0.130 RESID 90 (F): N 115.543 115.543 116.925 -1.382 RESID 90 (F): HA 4.696 4.696 4.948 -0.252 RESID 90 (F): C 170.352 170.352 172.348 -1.996 RESID 90 (F): CA 57.382 57.382 56.801 0.581 RESID 90 (F): CB 40.007 40.007 40.097 -0.090 RESID 90 (F): H 8.563 8.563 8.571 -0.008 RESID 91 (S): N 113.760 113.760 113.981 -0.221 RESID 91 (S): HA 5.360 5.360 5.031 0.329 RESID 91 (S): CA 54.621 54.621 55.351 -0.730 RESID 91 (S): CB 65.235 65.235 66.005 -0.770 RESID 91 (S): H 8.971 8.971 8.393 0.578 RESID 92 (V): HA 3.897 3.897 4.094 -0.197 RESID 92 (V): CA 64.112 64.112 64.704 -0.592 RESID 92 (V): CB 31.017 31.017 31.438 -0.420 RESID 93 (K): N 116.633 116.633 119.532 -2.899 RESID 93 (K): HA 3.965 3.965 4.350 -0.385 RESID 93 (K): C 177.088 177.088 176.481 0.607 RESID 93 (K): CA 57.231 57.231 57.194 0.037 RESID 93 (K): CB 32.007 32.007 33.343 -1.337 RESID 93 (K): H 8.072 8.072 7.885 0.187 RESID 94 (D): N 115.257 115.257 118.789 -3.532 RESID 94 (D): HA 4.975 4.975 5.149 -0.174 RESID 94 (D): CA 51.255 51.255 52.374 -1.119 RESID 94 (D): CB 41.242 41.242 42.363 -1.121 RESID 94 (D): H 7.449 7.449 7.850 -0.401 RESID 95 (P): HA 4.427 4.427 4.483 -0.056 RESID 95 (P): CA 63.352 63.352 63.935 -0.583 RESID 95 (P): CB 32.055 32.055 32.402 -0.347 RESID 96 (S): N 118.817 118.817 117.833 0.984 RESID 96 (S): HA 4.222 4.222 4.340 -0.118 RESID 96 (S): CA 64.292 64.292 63.835 0.457 RESID 96 (S): CB 61.726 61.726 61.125 0.601 RESID 96 (S): H 8.060 8.060 8.776 -0.716 RESID 97 (P): HA 4.351 4.351 4.222 0.129 RESID 97 (P): CA 65.764 65.764 65.843 -0.079 RESID 97 (P): CB 31.316 31.316 31.319 -0.003 RESID 98 (L): N 117.964 117.964 118.284 -0.320 RESID 98 (L): HA 3.628 3.628 3.958 -0.330 RESID 98 (L): CA 57.147 57.147 57.830 -0.683 RESID 98 (L): CB 41.472 41.472 41.382 0.090 RESID 98 (L): H 7.127 7.127 7.973 -0.846 RESID 99 (Y): N 118.182 118.182 117.923 0.259 RESID 99 (Y): HA 4.160 4.160 4.097 0.063 RESID 99 (Y): C 178.914 178.914 178.050 0.864 RESID 99 (Y): CA 60.912 60.912 62.057 -1.145 RESID 99 (Y): CB 36.928 36.928 37.777 -0.849 RESID 99 (Y): H 7.594 7.594 7.448 0.146 RESID 100 (D): N 119.704 119.704 120.108 -0.404 RESID 100 (D): HA 4.322 4.322 4.396 -0.074 RESID 100 (D): C 177.737 177.737 178.007 -0.270 RESID 100 (D): CA 57.639 57.639 56.960 0.679 RESID 100 (D): CB 40.893 40.893 40.814 0.079 RESID 100 (D): H 8.262 8.262 8.589 -0.327 RESID 101 (M): N 118.844 118.844 118.022 0.822 RESID 101 (M): HA 3.974 3.974 4.244 -0.270 RESID 101 (M): C 180.080 180.080 176.885 3.195 RESID 101 (M): CA 59.109 59.109 58.288 0.821 RESID 101 (M): CB 31.566 31.566 32.828 -1.262 RESID 101 (M): H 7.276 7.276 7.365 -0.089 RESID 102 (L): N 121.869 121.869 117.692 4.177 RESID 102 (L): HA 3.702 3.702 4.362 -0.660 RESID 102 (L): C 178.566 178.566 178.522 0.044 RESID 102 (L): CA 58.646 58.646 56.233 2.413 RESID 102 (L): CB 41.243 41.243 42.439 -1.196 RESID 102 (L): H 8.497 8.497 7.952 0.545 RESID 103 (R): N 117.292 117.292 119.045 -1.753 RESID 103 (R): HA 3.960 3.960 4.357 -0.397 RESID 103 (R): C 178.818 178.818 177.510 1.308 RESID 103 (R): CA 59.269 59.269 57.811 1.458 RESID 103 (R): CB 30.031 30.031 29.352 0.679 RESID 103 (R): H 7.902 7.902 8.309 -0.407 RESID 104 (K): N 114.385 114.385 117.942 -3.557 RESID 104 (K): HA 4.230 4.230 4.110 0.120 RESID 104 (K): C 177.556 177.556 177.284 0.272 RESID 104 (K): CA 57.648 57.648 58.130 -0.482 RESID 104 (K): CB 34.160 34.160 32.431 1.729 RESID 104 (K): H 7.176 7.176 8.093 -0.917 RESID 105 (N): N 114.310 114.310 116.614 -2.304 RESID 105 (N): HA 4.748 4.748 4.695 0.053 RESID 105 (N): C 172.822 172.822 176.117 -3.295 RESID 105 (N): CA 54.721 54.721 54.222 0.499 RESID 105 (N): CB 42.360 42.360 40.588 1.772 RESID 105 (N): H 7.669 7.669 7.900 -0.231 RESID 106 (L): N 118.690 118.690 121.135 -2.445 RESID 106 (L): HA 4.740 4.740 4.491 0.249 RESID 106 (L): C 175.658 175.658 177.719 -2.061 RESID 106 (L): CA 54.270 54.270 54.566 -0.296 RESID 106 (L): CB 43.390 43.390 43.251 0.139 RESID 106 (L): H 7.464 7.464 8.118 -0.654 RESID 107 (V): N 122.918 122.918 114.923 7.995 RESID 107 (V): HA 4.195 4.195 4.326 -0.131 RESID 107 (V): C 176.054 176.054 175.728 0.326 RESID 107 (V): CA 62.107 62.107 61.580 0.527 RESID 107 (V): CB 33.327 33.327 31.380 1.947 RESID 107 (V): H 8.201 8.201 8.252 -0.051 RESID 108 (T): N 121.137 121.137 116.525 4.612 RESID 108 (T): HA 4.333 4.333 4.449 -0.116 RESID 108 (T): C 174.216 174.216 174.402 -0.186 RESID 108 (T): CA 62.534 62.534 62.340 0.194 RESID 108 (T): CB 69.689 69.689 69.766 -0.077 RESID 108 (T): H 8.532 8.532 7.720 0.812 RESID 109 (L): N 125.668 125.668 121.943 3.725 RESID 109 (L): HA 4.356 4.356 4.680 -0.324 RESID 109 (L): C 176.523 176.523 175.218 1.305 RESID 109 (L): CA 54.909 54.909 53.938 0.971 RESID 109 (L): CB 42.289 42.289 43.225 -0.936 RESID 109 (L): H 8.322 8.322 8.263 0.059 RESID 110 (A): N 125.196 125.196 121.693 3.503 RESID 110 (A): HA 4.365 4.365 3.800 0.565 RESID 110 (A): C 176.847 176.847 176.231 0.616 RESID 110 (A): CA 52.445 52.445 51.028 1.417 RESID 110 (A): CB 19.617 19.617 19.815 -0.198 RESID 110 (A): H 8.265 8.265 7.943 0.322 N HA C CA CB H RESID 25 (N): 0.126 -0.041 0.341 0.226 1.744 -0.162 RESID 26 (Q): 3.937 0.019 1.513 1.149 1.209 0.462 RESID 27 (V): -1.095 0.521 -0.950 -2.389 2.881 1.527 RESID 28 (R): 2.033 0.920 ----- -1.181 0.411 0.636 RESID 29 (P): ----- 0.332 ----- -0.409 -1.061 ----- RESID 30 (K): 1.649 -0.031 -1.064 1.913 0.170 0.065 RESID 31 (L): -1.883 -0.052 ----- 0.542 -0.007 -0.241 RESID 32 (P): ----- -0.171 ----- 0.887 -0.045 ----- RESID 33 (L): -5.131 -0.218 -0.718 -1.213 -0.194 -0.954 RESID 34 (L): 1.012 -0.424 -0.670 -0.667 -0.051 -0.107 RESID 35 (K): -2.869 -0.356 1.600 0.732 0.455 0.488 RESID 36 (I): -1.067 -0.622 -1.462 -0.350 -0.374 -0.583 RESID 37 (L): -1.516 -0.520 1.069 1.076 -1.544 0.127 RESID 38 (H): -1.316 0.413 2.254 -2.202 0.322 0.472 RESID 39 (A): 1.796 0.098 1.024 0.441 -0.555 -0.354 RESID 40 (A): -0.440 -0.032 -0.788 1.196 1.515 0.209 RESID 41 (G): -2.736 ----- 0.197 -0.717 ----- -0.228 RESID 42 (A): 1.992 -0.148 0.779 0.991 -0.778 0.172 RESID 43 (Q): 0.614 -0.324 -0.422 -0.058 2.127 0.270 RESID 44 (G): -4.442 ----- 0.745 -1.415 ----- -0.028 RESID 45 (E): -6.388 0.893 -1.329 2.037 2.775 0.020 RESID 46 (M): -7.281 0.681 0.315 -1.461 4.246 -0.159 RESID 47 (F): 4.896 0.074 1.484 1.919 6.406 0.919 RESID 48 (T): -5.767 0.467 0.552 -0.540 0.723 0.649 RESID 49 (V): -0.165 -0.168 -0.124 0.570 -0.323 0.160 RESID 50 (K): 1.320 -0.126 1.330 1.221 0.870 -0.397 RESID 51 (E): -0.162 -0.086 -0.156 1.218 1.570 0.064 RESID 52 (V): 1.043 -0.916 -0.644 1.308 0.222 -0.092 RESID 53 (M): -1.998 0.134 1.644 -1.422 0.480 -0.013 RESID 54 (H): -2.478 -0.017 1.533 -0.022 1.103 0.705 RESID 55 (Y): -0.979 0.001 -0.819 2.326 1.394 1.015 RESID 56 (L): 0.633 ----- -0.707 0.623 0.120 0.062 RESID 57 (G): -1.320 ----- -0.051 -0.616 ----- -0.830 RESID 58 (Q): -2.409 -0.210 -0.403 0.137 0.087 -0.150 RESID 59 (Y): -1.828 -0.300 -1.437 -0.149 -0.256 0.281 RESID 60 (I): -2.459 -0.408 -0.353 -0.221 0.310 -1.094 RESID 61 (M): -3.243 0.086 2.763 -0.472 -1.140 -0.310 RESID 62 (V): 0.663 0.097 1.378 0.513 -0.053 0.870 RESID 63 (K): -1.261 0.068 -1.178 -0.610 -1.327 -0.304 RESID 64 (Q): 1.548 -0.099 0.137 0.099 0.317 -0.267 RESID 65 (L): -3.034 0.119 0.964 1.000 -1.015 0.723 RESID 66 (Y): -2.473 0.429 -1.358 0.118 0.422 0.253 RESID 67 (D): 2.536 -0.328 -0.530 -0.371 -0.126 -0.051 RESID 68 (Q): 1.073 -0.344 -0.519 0.560 0.153 -0.197 RESID 69 (Q): -0.991 -0.032 -0.047 0.544 -0.402 -0.040 RESID 70 (E): 3.502 -0.245 -0.541 -0.249 -0.483 0.244 RESID 71 (Q): -3.499 0.457 -2.616 1.175 -0.057 -0.729 RESID 72 (H): -5.295 -0.275 -0.220 -0.735 1.154 -0.797 RESID 73 (M): -0.663 0.331 0.257 -1.173 -2.531 0.151 RESID 74 (V): -3.498 -0.188 1.150 0.399 -0.951 -0.125 RESID 75 (Y): 0.421 -0.100 -0.509 -0.117 -2.785 -0.253 RESID 76 (C): -1.422 0.040 -0.124 -2.399 -1.298 -0.781 RESID 77 (G): 2.926 ----- -0.804 0.421 ----- 0.251 RESID 78 (G): -2.116 ----- -1.199 0.574 ----- -0.317 RESID 79 (D): -0.615 -0.033 -0.925 -0.299 4.160 -0.056 RESID 80 (L): 4.355 -0.129 -0.230 0.694 0.726 -0.493 RESID 81 (L): -1.507 -0.173 -0.082 0.503 1.130 0.821 RESID 82 (G): -0.752 ----- 0.981 0.630 ----- -0.317 RESID 83 (E): -0.533 -0.134 0.696 0.382 0.144 -0.379 RESID 84 (L): -1.118 -0.013 0.653 -0.123 0.052 -0.040 RESID 85 (L): -0.022 -0.365 0.304 0.368 1.060 -0.070 RESID 86 (G): 2.134 ----- 0.353 0.731 ----- -0.208 RESID 87 (R): -4.343 -0.033 0.143 0.307 2.510 -0.172 RESID 88 (Q): -4.008 -0.430 1.210 0.556 0.579 -0.127 RESID 89 (S): -0.634 0.224 0.112 -0.088 0.312 0.130 RESID 90 (F): -1.382 -0.252 -1.996 0.581 -0.090 -0.008 RESID 91 (S): -0.221 0.329 ----- -0.730 -0.770 0.578 RESID 92 (V): ----- -0.197 ----- -0.592 -0.420 ----- RESID 93 (K): -2.899 -0.385 0.607 0.037 -1.337 0.187 RESID 94 (D): -3.532 -0.174 ----- -1.119 -1.121 -0.401 RESID 95 (P): ----- -0.056 ----- -0.583 -0.347 ----- RESID 96 (S): 0.984 -0.118 ----- 0.457 0.601 -0.716 RESID 97 (P): ----- 0.129 ----- -0.079 -0.003 ----- RESID 98 (L): -0.320 -0.330 ----- -0.683 0.090 -0.846 RESID 99 (Y): 0.259 0.063 0.864 -1.145 -0.849 0.146 RESID 100 (D): -0.404 -0.074 -0.270 0.679 0.079 -0.327 RESID 101 (M): 0.822 -0.270 3.195 0.821 -1.262 -0.089 RESID 102 (L): 4.177 -0.660 0.044 2.413 -1.196 0.545 RESID 103 (R): -1.753 -0.397 1.308 1.458 0.679 -0.407 RESID 104 (K): -3.557 0.120 0.272 -0.482 1.729 -0.917 RESID 105 (N): -2.304 0.053 -3.295 0.499 1.772 -0.231 RESID 106 (L): -2.445 0.249 -2.061 -0.296 0.139 -0.654 RESID 107 (V): 7.995 -0.131 0.326 0.527 1.947 -0.051 RESID 108 (T): 4.612 -0.116 -0.186 0.194 -0.077 0.812 RESID 109 (L): 3.725 -0.324 1.305 0.971 -0.936 0.059 RESID 110 (A): 3.503 0.565 0.616 1.417 -0.198 0.322 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 82 Average Difference: 0.572 +/- 2.783 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 93 Average Difference: -0.003 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 76 Average Difference: -0.069 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 87 Average Difference: -0.161 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 80 Average Difference: -0.297 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 82 Average Difference: 0.023 +/- 0.492 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 120.407 0.362 RESID 24 (I): HA 4.149 4.149 4.443 -0.294 RESID 24 (I): C 175.650 175.650 176.278 -0.628 RESID 24 (I): CA 61.085 61.085 59.843 1.242 RESID 24 (I): CB 38.887 38.887 38.959 -0.072 RESID 24 (I): H 8.127 8.127 8.324 -0.197 RESID 25 (N): N 121.926 121.926 121.212 0.714 RESID 25 (N): HA 4.717 4.717 4.673 0.044 RESID 25 (N): C 174.775 174.775 174.541 0.234 RESID 25 (N): CA 53.316 53.316 53.362 -0.046 RESID 25 (N): CB 39.252 39.252 37.657 1.595 RESID 25 (N): H 8.441 8.441 8.620 -0.178 RESID 26 (Q): N 118.882 118.882 115.859 3.023 RESID 26 (Q): HA 4.569 4.569 4.616 -0.047 RESID 26 (Q): C 175.291 175.291 175.024 0.267 RESID 26 (Q): CA 55.531 55.531 53.349 2.182 RESID 26 (Q): CB 31.943 31.943 31.809 0.134 RESID 26 (Q): H 8.206 8.206 7.642 0.564 RESID 27 (V): N 114.037 114.037 116.488 -2.451 RESID 27 (V): HA 4.849 4.849 4.381 0.468 RESID 27 (V): C 173.900 173.900 175.266 -1.366 RESID 27 (V): CA 58.943 58.943 60.353 -1.410 RESID 27 (V): CB 35.761 35.761 32.459 3.302 RESID 27 (V): H 9.411 9.411 8.146 1.265 RESID 28 (R): N 121.820 121.820 119.503 2.317 RESID 28 (R): HA 5.453 5.453 4.457 0.996 RESID 28 (R): CA 52.421 52.421 54.276 -1.855 RESID 28 (R): CB 33.438 33.438 33.389 0.049 RESID 28 (R): H 8.904 8.904 8.463 0.441 RESID 29 (P): HA 4.996 4.996 4.639 0.357 RESID 29 (P): CA 61.767 61.767 61.587 0.180 RESID 29 (P): CB 32.078 32.078 33.570 -1.492 RESID 30 (K): N 121.343 121.343 118.815 2.528 RESID 30 (K): HA 4.202 4.202 4.351 -0.149 RESID 30 (K): C 177.557 177.557 177.972 -0.415 RESID 30 (K): CA 57.645 57.645 55.552 2.093 RESID 30 (K): CB 33.858 33.858 33.336 0.522 RESID 30 (K): H 8.479 8.479 8.189 0.290 RESID 31 (L): N 121.732 121.732 122.637 -0.905 RESID 31 (L): HA 4.066 4.066 4.051 0.015 RESID 31 (L): CA 59.993 59.993 59.333 0.660 RESID 31 (L): CB 39.677 39.677 39.509 0.168 RESID 31 (L): H 8.621 8.621 8.864 -0.243 RESID 32 (P): HA 4.135 4.135 4.238 -0.103 RESID 32 (P): CA 66.355 66.355 65.591 0.764 RESID 32 (P): CB 31.303 31.303 31.104 0.199 RESID 33 (L): N 113.389 113.389 118.776 -5.387 RESID 33 (L): HA 3.982 3.982 4.167 -0.185 RESID 33 (L): C 177.726 177.726 178.861 -1.135 RESID 33 (L): CA 55.985 55.985 57.015 -1.030 RESID 33 (L): CB 41.687 41.687 41.715 -0.028 RESID 33 (L): H 6.601 6.601 7.554 -0.953 RESID 34 (L): N 121.911 121.911 120.823 1.088 RESID 34 (L): HA 3.399 3.399 3.891 -0.492 RESID 34 (L): C 177.467 177.467 178.281 -0.814 RESID 34 (L): CA 58.071 58.071 58.155 -0.084 RESID 34 (L): CB 41.726 41.726 41.825 -0.099 RESID 34 (L): H 8.414 8.414 8.610 -0.196 RESID 35 (K): N 115.046 115.046 119.422 -4.376 RESID 35 (K): HA 3.807 3.807 3.959 -0.152 RESID 35 (K): C 180.207 180.207 178.887 1.320 RESID 35 (K): CA 59.830 59.830 59.315 0.515 RESID 35 (K): CB 32.193 32.193 31.867 0.326 RESID 35 (K): H 7.981 7.981 7.698 0.283 RESID 36 (I): N 120.133 120.133 119.014 1.119 RESID 36 (I): HA 3.315 3.315 3.836 -0.521 RESID 36 (I): C 176.418 176.418 178.082 -1.664 RESID 36 (I): CA 64.315 64.315 65.279 -0.964 RESID 36 (I): CB 37.373 37.373 38.051 -0.678 RESID 36 (I): H 6.749 6.749 7.370 -0.621 RESID 37 (L): N 116.871 116.871 118.700 -1.829 RESID 37 (L): HA 3.535 3.535 4.010 -0.475 RESID 37 (L): C 180.263 180.263 179.237 1.026 RESID 37 (L): CA 58.102 58.102 57.755 0.347 RESID 37 (L): CB 38.981 38.981 41.757 -2.776 RESID 37 (L): H 7.643 7.643 7.449 0.194 RESID 38 (H): N 117.736 117.736 119.282 -1.546 RESID 38 (H): HA 4.662 4.662 4.285 0.377 RESID 38 (H): C 179.936 179.936 177.778 2.158 RESID 38 (H): CA 57.124 57.124 59.181 -2.057 RESID 38 (H): CB 30.617 30.617 30.022 0.595 RESID 38 (H): H 8.939 8.939 8.741 0.198 RESID 39 (A): N 124.182 124.182 122.185 1.997 RESID 39 (A): HA 4.254 4.254 4.193 0.061 RESID 39 (A): C 178.764 178.764 177.738 1.026 RESID 39 (A): CA 54.902 54.902 54.514 0.388 RESID 39 (A): CB 17.989 17.989 18.517 -0.528 RESID 39 (A): H 7.960 7.960 8.236 -0.276 RESID 40 (A): N 118.208 118.208 118.759 -0.551 RESID 40 (A): HA 4.422 4.422 4.468 -0.046 RESID 40 (A): C 176.261 176.261 177.031 -0.770 RESID 40 (A): CA 51.956 51.956 50.781 1.175 RESID 40 (A): CB 20.906 20.906 19.351 1.555 RESID 40 (A): H 7.652 7.652 7.463 0.189 RESID 41 (G): N 104.057 104.057 106.687 -2.630 RESID 41 (G): C 174.412 174.412 174.202 0.210 RESID 41 (G): CA 44.740 44.740 45.497 -0.757 RESID 41 (G): H 7.687 7.687 8.002 -0.315 RESID 42 (A): N 123.727 123.727 121.924 1.803 RESID 42 (A): HA 3.637 3.637 3.706 -0.069 RESID 42 (A): C 175.956 175.956 176.322 -0.366 RESID 42 (A): CA 52.536 52.536 51.347 1.189 RESID 42 (A): CB 19.127 19.127 19.794 -0.667 RESID 42 (A): H 7.569 7.569 7.678 -0.109 RESID 43 (Q): N 117.659 117.659 118.230 -0.571 RESID 43 (Q): HA 4.379 4.379 4.707 -0.328 RESID 43 (Q): C 175.528 175.528 176.381 -0.853 RESID 43 (Q): CA 54.500 54.500 54.841 -0.341 RESID 43 (Q): CB 31.835 31.835 29.301 2.534 RESID 43 (Q): H 8.537 8.537 8.291 0.246 RESID 44 (G): N 108.246 108.246 110.781 -2.535 RESID 44 (G): C 174.073 174.073 173.680 0.393 RESID 44 (G): CA 44.500 44.500 45.925 -1.425 RESID 44 (G): H 8.545 8.545 8.755 -0.210 RESID 45 (E): N 114.649 114.649 121.318 -6.669 RESID 45 (E): HA 4.610 4.610 3.836 0.774 RESID 45 (E): C 174.007 174.007 175.284 -1.277 RESID 45 (E): CA 56.851 56.851 54.833 2.018 RESID 45 (E): CB 32.797 32.797 30.534 2.263 RESID 45 (E): H 8.309 8.309 8.196 0.113 RESID 46 (M): N 115.512 115.512 122.650 -7.138 RESID 46 (M): HA 5.060 5.060 4.451 0.609 RESID 46 (M): C 174.637 174.637 174.427 0.210 RESID 46 (M): CA 54.012 54.012 55.398 -1.386 RESID 46 (M): CB 35.618 35.618 31.501 4.117 RESID 46 (M): H 6.881 6.881 6.902 -0.021 RESID 47 (F): N 119.006 119.006 114.767 4.239 RESID 47 (F): HA 5.102 5.102 4.940 0.162 RESID 47 (F): C 175.742 175.742 173.992 1.750 RESID 47 (F): CA 57.167 57.167 55.083 2.084 RESID 47 (F): CB 46.737 46.737 40.065 6.672 RESID 47 (F): H 8.618 8.618 7.804 0.814 RESID 48 (T): N 110.826 110.826 115.207 -4.381 RESID 48 (T): HA 4.979 4.979 4.615 0.364 RESID 48 (T): C 176.666 176.666 176.450 0.216 RESID 48 (T): CA 60.870 60.870 63.019 -2.149 RESID 48 (T): CB 70.941 70.941 69.540 1.401 RESID 48 (T): H 9.140 9.140 8.487 0.653 RESID 49 (V): N 121.955 121.955 122.159 -0.204 RESID 49 (V): HA 3.386 3.386 3.677 -0.291 RESID 49 (V): C 177.726 177.726 177.501 0.225 RESID 49 (V): CA 68.091 68.091 67.051 1.040 RESID 49 (V): CB 31.332 31.332 31.245 0.087 RESID 49 (V): H 9.104 9.104 9.058 0.046 RESID 50 (K): N 118.624 118.624 117.398 1.226 RESID 50 (K): HA 3.952 3.952 3.989 -0.037 RESID 50 (K): C 180.060 180.060 178.217 1.843 RESID 50 (K): CA 60.196 60.196 59.338 0.858 RESID 50 (K): CB 32.557 32.557 31.313 1.244 RESID 50 (K): H 8.168 8.168 8.494 -0.326 RESID 51 (E): N 119.782 119.782 119.881 -0.099 RESID 51 (E): HA 4.038 4.038 4.043 -0.005 RESID 51 (E): C 178.583 178.583 178.654 -0.071 RESID 51 (E): CA 59.622 59.622 58.806 0.817 RESID 51 (E): CB 31.206 31.206 29.913 1.293 RESID 51 (E): H 7.884 7.884 7.748 0.136 RESID 52 (V): N 119.239 119.239 119.646 -0.407 RESID 52 (V): HA 3.253 3.253 4.121 -0.868 RESID 52 (V): C 177.546 177.546 177.758 -0.212 RESID 52 (V): CA 67.725 67.725 66.628 1.097 RESID 52 (V): CB 31.073 31.073 31.810 -0.737 RESID 52 (V): H 8.268 8.268 8.321 -0.053 RESID 53 (M): N 114.767 114.767 116.962 -2.195 RESID 53 (M): HA 4.191 4.191 4.103 0.088 RESID 53 (M): C 178.640 178.640 177.159 1.481 RESID 53 (M): CA 57.503 57.503 58.827 -1.324 RESID 53 (M): CB 32.543 32.543 32.144 0.399 RESID 53 (M): H 8.221 8.221 8.250 -0.029 RESID 54 (H): N 118.978 118.978 121.613 -2.635 RESID 54 (H): HA 4.140 4.140 4.194 -0.054 RESID 54 (H): C 178.531 178.531 176.928 1.603 RESID 54 (H): CA 59.967 59.967 60.051 -0.084 RESID 54 (H): CB 30.180 30.180 29.203 0.977 RESID 54 (H): H 8.086 8.086 7.341 0.745 RESID 55 (Y): N 116.937 116.937 118.479 -1.542 RESID 55 (Y): HA 3.865 3.865 3.840 0.025 RESID 55 (Y): C 177.684 177.684 178.523 -0.839 RESID 55 (Y): CA 63.483 63.483 61.258 2.225 RESID 55 (Y): CB 38.826 38.826 37.521 1.305 RESID 55 (Y): H 8.466 8.466 7.570 0.896 RESID 56 (L): N 121.122 121.122 120.363 0.759 RESID 56 (L): C 178.438 178.438 178.949 -0.511 RESID 56 (L): CA 58.625 58.625 57.129 1.496 RESID 56 (L): CB 41.698 41.698 41.459 0.239 RESID 56 (L): H 8.445 8.445 8.520 -0.075 RESID 57 (G): N 105.294 105.294 106.718 -1.424 RESID 57 (G): C 175.796 175.796 175.838 -0.042 RESID 57 (G): CA 46.882 46.882 47.489 -0.607 RESID 57 (G): H 7.630 7.630 8.299 -0.669 RESID 58 (Q): N 119.080 119.080 121.542 -2.462 RESID 58 (Q): HA 3.831 3.831 4.050 -0.218 RESID 58 (Q): C 177.478 177.478 177.817 -0.339 RESID 58 (Q): CA 58.471 58.471 58.348 0.123 RESID 58 (Q): CB 28.358 28.358 28.267 0.091 RESID 58 (Q): H 7.682 7.682 8.112 -0.430 RESID 59 (Y): N 121.140 121.140 122.954 -1.814 RESID 59 (Y): HA 3.809 3.809 4.120 -0.311 RESID 59 (Y): C 176.215 176.215 177.635 -1.420 RESID 59 (Y): CA 62.349 62.349 62.464 -0.115 RESID 59 (Y): CB 38.397 38.397 38.616 -0.219 RESID 59 (Y): H 8.515 8.515 8.153 0.362 RESID 60 (I): N 116.941 116.941 119.283 -2.342 RESID 60 (I): HA 3.282 3.282 3.678 -0.396 RESID 60 (I): C 177.952 177.952 178.242 -0.290 RESID 60 (I): CA 65.516 65.516 65.802 -0.286 RESID 60 (I): CB 38.334 38.334 38.028 0.306 RESID 60 (I): H 7.589 7.589 8.533 -0.944 RESID 61 (M): N 115.944 115.944 119.419 -3.475 RESID 61 (M): HA 4.511 4.511 4.310 0.201 RESID 61 (M): C 180.579 180.579 178.479 2.100 RESID 61 (M): CA 57.598 57.598 58.327 -0.729 RESID 61 (M): CB 31.334 31.334 31.950 -0.616 RESID 61 (M): H 7.736 7.736 8.058 -0.322 RESID 62 (V): N 121.027 121.027 118.511 2.516 RESID 62 (V): HA 3.835 3.835 3.669 0.166 RESID 62 (V): C 178.786 178.786 177.884 0.902 RESID 62 (V): CA 65.635 65.635 65.379 0.256 RESID 62 (V): CB 31.692 31.692 31.834 -0.142 RESID 62 (V): H 9.046 9.046 8.278 0.768 RESID 63 (K): N 116.925 116.925 117.465 -0.540 RESID 63 (K): HA 4.055 4.055 4.063 -0.008 RESID 63 (K): C 174.784 174.784 175.719 -0.935 RESID 63 (K): CA 55.877 55.877 56.514 -0.637 RESID 63 (K): CB 31.179 31.179 32.388 -1.209 RESID 63 (K): H 7.835 7.835 8.057 -0.222 RESID 64 (Q): N 115.390 115.390 114.959 0.431 RESID 64 (Q): HA 3.652 3.652 3.803 -0.151 RESID 64 (Q): C 175.550 175.550 175.076 0.474 RESID 64 (Q): CA 56.698 56.698 56.379 0.319 RESID 64 (Q): CB 26.101 26.101 25.700 0.401 RESID 64 (Q): H 7.664 7.664 7.963 -0.299 RESID 65 (L): N 115.745 115.745 119.518 -3.773 RESID 65 (L): HA 4.443 4.443 4.443 -0.000 RESID 65 (L): C 175.979 175.979 175.605 0.374 RESID 65 (L): CA 54.475 54.475 53.883 0.592 RESID 65 (L): CB 41.665 41.665 42.566 -0.901 RESID 65 (L): H 8.060 8.060 7.316 0.744 RESID 66 (Y): N 113.559 113.559 115.795 -2.236 RESID 66 (Y): HA 5.270 5.270 4.885 0.385 RESID 66 (Y): C 174.107 174.107 175.427 -1.320 RESID 66 (Y): CA 54.569 54.569 54.456 0.113 RESID 66 (Y): CB 39.535 39.535 39.014 0.521 RESID 66 (Y): H 6.881 6.881 6.805 0.076 RESID 67 (D): N 122.377 122.377 120.909 1.468 RESID 67 (D): HA 4.428 4.428 4.774 -0.346 RESID 67 (D): C 176.779 176.779 177.227 -0.448 RESID 67 (D): CA 53.867 53.867 54.036 -0.169 RESID 67 (D): CB 43.117 43.117 43.184 -0.067 RESID 67 (D): H 8.311 8.311 8.155 0.156 RESID 68 (Q): N 123.286 123.286 124.154 -0.868 RESID 68 (Q): HA 3.891 3.891 4.176 -0.285 RESID 68 (Q): C 177.122 177.122 177.528 -0.406 RESID 68 (Q): CA 58.767 58.767 58.548 0.219 RESID 68 (Q): CB 28.883 28.883 28.695 0.188 RESID 68 (Q): H 8.564 8.564 8.839 -0.275 RESID 69 (Q): N 115.517 115.517 116.698 -1.181 RESID 69 (Q): HA 4.338 4.338 4.289 0.049 RESID 69 (Q): C 176.272 176.272 175.927 0.345 RESID 69 (Q): CA 56.914 56.914 56.696 0.218 RESID 69 (Q): CB 29.828 29.828 30.059 -0.231 RESID 69 (Q): H 8.365 8.365 8.625 -0.260 RESID 70 (E): N 122.421 122.421 117.380 5.041 RESID 70 (E): HA 4.472 4.472 4.642 -0.170 RESID 70 (E): C 175.832 175.832 176.266 -0.434 RESID 70 (E): CA 54.974 54.974 55.439 -0.465 RESID 70 (E): CB 29.537 29.537 29.975 -0.438 RESID 70 (E): H 8.227 8.227 7.479 0.748 RESID 71 (Q): N 119.320 119.320 123.019 -3.699 RESID 71 (Q): HA 4.436 4.436 4.082 0.354 RESID 71 (Q): C 174.308 174.308 176.672 -2.364 RESID 71 (Q): CA 59.391 59.391 58.374 1.017 RESID 71 (Q): CB 28.075 28.075 28.277 -0.202 RESID 71 (Q): H 8.209 8.209 8.905 -0.696 RESID 72 (H): N 109.930 109.930 115.565 -5.635 RESID 72 (H): HA 4.193 4.193 4.388 -0.195 RESID 72 (H): C 173.866 173.866 174.723 -0.857 RESID 72 (H): CA 56.032 56.032 56.931 -0.899 RESID 72 (H): CB 31.037 31.037 29.722 1.315 RESID 72 (H): H 7.392 7.392 8.155 -0.763 RESID 73 (M): N 119.471 119.471 120.381 -0.910 RESID 73 (M): HA 4.592 4.592 4.264 0.328 RESID 73 (M): C 174.242 174.242 174.228 0.014 RESID 73 (M): CA 52.955 52.955 54.006 -1.051 RESID 73 (M): CB 31.351 31.351 33.603 -2.252 RESID 73 (M): H 7.693 7.693 7.747 -0.054 RESID 74 (V): N 122.811 122.811 127.112 -4.301 RESID 74 (V): HA 3.925 3.925 4.138 -0.213 RESID 74 (V): C 174.851 174.851 173.765 1.086 RESID 74 (V): CA 61.355 61.355 60.718 0.638 RESID 74 (V): CB 32.479 32.479 32.238 0.241 RESID 74 (V): H 8.444 8.444 8.630 -0.186 RESID 75 (Y): N 125.895 125.895 126.349 -0.454 RESID 75 (Y): HA 4.766 4.766 4.662 0.104 RESID 75 (Y): C 174.923 174.923 175.711 -0.788 RESID 75 (Y): CA 57.567 57.567 58.728 -1.161 RESID 75 (Y): CB 38.494 38.494 40.338 -1.844 RESID 75 (Y): H 8.253 8.253 8.467 -0.214 RESID 76 (C): N 116.829 116.829 116.012 0.817 RESID 76 (C): HA 4.748 4.748 4.687 0.061 RESID 76 (C): C 174.231 174.231 174.206 0.025 RESID 76 (C): CA 55.950 55.950 58.392 -2.442 RESID 76 (C): CB 29.488 29.488 30.745 -1.257 RESID 76 (C): H 8.269 8.269 9.078 -0.809 RESID 77 (G): N 111.816 111.816 108.924 2.892 RESID 77 (G): C 174.662 174.662 175.465 -0.803 RESID 77 (G): CA 47.002 47.002 46.556 0.446 RESID 77 (G): H 8.506 8.506 8.243 0.263 RESID 78 (G): N 113.070 113.070 116.189 -3.119 RESID 78 (G): C 172.811 172.811 174.327 -1.516 RESID 78 (G): CA 45.562 45.562 45.236 0.326 RESID 78 (G): H 8.893 8.893 8.958 -0.065 RESID 79 (D): N 119.638 119.638 120.331 -0.693 RESID 79 (D): HA 4.889 4.889 4.933 -0.044 RESID 79 (D): C 176.302 176.302 177.112 -0.810 RESID 79 (D): CA 52.930 52.930 52.822 0.108 RESID 79 (D): CB 47.082 47.082 43.108 3.974 RESID 79 (D): H 7.797 7.797 8.060 -0.263 RESID 80 (L): N 128.693 128.693 123.744 4.949 RESID 80 (L): HA 4.074 4.074 4.193 -0.119 RESID 80 (L): C 179.059 179.059 178.647 0.412 RESID 80 (L): CA 58.408 58.408 57.932 0.476 RESID 80 (L): CB 42.289 42.289 42.191 0.098 RESID 80 (L): H 8.587 8.587 8.811 -0.224 RESID 81 (L): N 118.808 118.808 120.473 -1.665 RESID 81 (L): HA 3.871 3.871 4.045 -0.174 RESID 81 (L): C 178.542 178.542 178.535 0.007 RESID 81 (L): CA 58.456 58.456 58.046 0.410 RESID 81 (L): CB 42.517 42.517 41.153 1.364 RESID 81 (L): H 9.987 9.987 8.132 1.855 RESID 82 (G): N 105.718 105.718 106.097 -0.379 RESID 82 (G): C 176.907 176.907 176.072 0.835 RESID 82 (G): CA 47.887 47.887 47.033 0.854 RESID 82 (G): H 7.572 7.572 7.842 -0.270 RESID 83 (E): N 121.784 121.784 122.251 -0.467 RESID 83 (E): HA 3.988 3.988 4.087 -0.099 RESID 83 (E): C 179.215 179.215 178.747 0.468 RESID 83 (E): CA 58.838 58.838 58.758 0.080 RESID 83 (E): CB 29.385 29.385 29.606 -0.221 RESID 83 (E): H 7.531 7.531 7.884 -0.353 RESID 84 (L): N 118.571 118.571 120.429 -1.858 RESID 84 (L): HA 4.035 4.035 4.028 0.007 RESID 84 (L): C 178.842 178.842 178.327 0.515 RESID 84 (L): CA 57.207 57.207 57.230 -0.023 RESID 84 (L): CB 42.255 42.255 42.323 -0.068 RESID 84 (L): H 7.726 7.726 7.835 -0.109 RESID 85 (L): N 115.231 115.231 114.772 0.459 RESID 85 (L): HA 3.819 3.819 4.136 -0.317 RESID 85 (L): C 177.773 177.773 177.297 0.476 RESID 85 (L): CA 55.997 55.997 55.303 0.694 RESID 85 (L): CB 43.697 43.697 42.345 1.352 RESID 85 (L): H 8.098 8.098 8.058 0.040 RESID 86 (G): N 107.700 107.700 105.397 2.303 RESID 86 (G): C 174.143 174.143 175.039 -0.896 RESID 86 (G): CA 46.221 46.221 46.023 0.198 RESID 86 (G): H 7.993 7.993 7.877 0.116 RESID 87 (R): N 113.457 113.457 119.548 -6.091 RESID 87 (R): HA 4.655 4.655 4.502 0.153 RESID 87 (R): C 174.720 174.720 176.733 -2.013 RESID 87 (R): CA 54.040 54.040 55.852 -1.812 RESID 87 (R): CB 34.139 34.139 31.732 2.407 RESID 87 (R): H 7.420 7.420 7.742 -0.322 RESID 88 (Q): N 116.390 116.390 114.996 1.394 RESID 88 (Q): HA 4.074 4.074 4.021 0.053 RESID 88 (Q): C 175.946 175.946 173.869 2.077 RESID 88 (Q): CA 56.932 56.932 57.590 -0.658 RESID 88 (Q): CB 29.695 29.695 28.049 1.646 RESID 88 (Q): H 8.680 8.680 8.470 0.210 RESID 89 (S): N 110.868 110.868 109.935 0.933 RESID 89 (S): HA 5.434 5.434 5.518 -0.084 RESID 89 (S): C 173.062 173.062 173.123 -0.061 RESID 89 (S): CA 56.819 56.819 56.065 0.754 RESID 89 (S): CB 66.322 66.322 66.619 -0.297 RESID 89 (S): H 7.643 7.643 7.542 0.101 RESID 90 (F): N 115.543 115.543 117.913 -2.370 RESID 90 (F): HA 4.696 4.696 5.034 -0.338 RESID 90 (F): C 170.352 170.352 172.657 -2.305 RESID 90 (F): CA 57.382 57.382 56.782 0.600 RESID 90 (F): CB 40.007 40.007 41.337 -1.330 RESID 90 (F): H 8.563 8.563 8.786 -0.223 RESID 91 (S): N 113.760 113.760 114.054 -0.294 RESID 91 (S): HA 5.360 5.360 5.155 0.205 RESID 91 (S): CA 54.621 54.621 54.859 -0.238 RESID 91 (S): CB 65.235 65.235 65.854 -0.619 RESID 91 (S): H 8.971 8.971 8.053 0.918 RESID 92 (V): HA 3.897 3.897 3.990 -0.093 RESID 92 (V): CA 64.112 64.112 64.900 -0.788 RESID 92 (V): CB 31.017 31.017 31.910 -0.893 RESID 93 (K): N 116.633 116.633 118.853 -2.220 RESID 93 (K): HA 3.965 3.965 4.402 -0.437 RESID 93 (K): C 177.088 177.088 175.951 1.137 RESID 93 (K): CA 57.231 57.231 56.581 0.650 RESID 93 (K): CB 32.007 32.007 33.200 -1.192 RESID 93 (K): H 8.072 8.072 7.929 0.143 RESID 94 (D): N 115.257 115.257 119.204 -3.947 RESID 94 (D): HA 4.975 4.975 5.106 -0.131 RESID 94 (D): CA 51.255 51.255 51.474 -0.219 RESID 94 (D): CB 41.242 41.242 41.631 -0.389 RESID 94 (D): H 7.449 7.449 7.870 -0.421 RESID 95 (P): HA 4.427 4.427 4.627 -0.200 RESID 95 (P): CA 63.352 63.352 63.733 -0.381 RESID 95 (P): CB 32.055 32.055 32.522 -0.467 RESID 96 (S): N 118.817 118.817 117.328 1.489 RESID 96 (S): HA 4.222 4.222 4.352 -0.130 RESID 96 (S): CA 64.292 64.292 63.677 0.615 RESID 96 (S): CB 61.726 61.726 61.104 0.622 RESID 96 (S): H 8.060 8.060 8.667 -0.607 RESID 97 (P): HA 4.351 4.351 4.288 0.063 RESID 97 (P): CA 65.764 65.764 65.352 0.412 RESID 97 (P): CB 31.316 31.316 31.456 -0.140 RESID 98 (L): N 117.964 117.964 119.017 -1.053 RESID 98 (L): HA 3.628 3.628 3.982 -0.354 RESID 98 (L): CA 57.147 57.147 57.737 -0.590 RESID 98 (L): CB 41.472 41.472 41.292 0.180 RESID 98 (L): H 7.127 7.127 7.969 -0.842 RESID 99 (Y): N 118.182 118.182 118.004 0.178 RESID 99 (Y): HA 4.160 4.160 4.081 0.079 RESID 99 (Y): C 178.914 178.914 178.101 0.813 RESID 99 (Y): CA 60.912 60.912 62.238 -1.326 RESID 99 (Y): CB 36.928 36.928 37.983 -1.055 RESID 99 (Y): H 7.594 7.594 7.530 0.064 RESID 100 (D): N 119.704 119.704 120.000 -0.296 RESID 100 (D): HA 4.322 4.322 4.376 -0.054 RESID 100 (D): C 177.737 177.737 178.191 -0.454 RESID 100 (D): CA 57.639 57.639 57.154 0.485 RESID 100 (D): CB 40.893 40.893 40.845 0.048 RESID 100 (D): H 8.262 8.262 8.503 -0.241 RESID 101 (M): N 118.844 118.844 118.339 0.505 RESID 101 (M): HA 3.974 3.974 4.212 -0.238 RESID 101 (M): C 180.080 180.080 176.828 3.252 RESID 101 (M): CA 59.109 59.109 58.346 0.763 RESID 101 (M): CB 31.566 31.566 32.708 -1.142 RESID 101 (M): H 7.276 7.276 7.280 -0.004 RESID 102 (L): N 121.869 121.869 117.765 4.104 RESID 102 (L): HA 3.702 3.702 4.328 -0.626 RESID 102 (L): C 178.566 178.566 178.700 -0.134 RESID 102 (L): CA 58.646 58.646 56.394 2.252 RESID 102 (L): CB 41.243 41.243 42.384 -1.141 RESID 102 (L): H 8.497 8.497 7.913 0.584 RESID 103 (R): N 117.292 117.292 118.777 -1.485 RESID 103 (R): HA 3.960 3.960 4.369 -0.409 RESID 103 (R): C 178.818 178.818 177.639 1.179 RESID 103 (R): CA 59.269 59.269 57.879 1.390 RESID 103 (R): CB 30.031 30.031 29.340 0.691 RESID 103 (R): H 7.902 7.902 8.431 -0.529 RESID 104 (K): N 114.385 114.385 118.174 -3.789 RESID 104 (K): HA 4.230 4.230 4.121 0.109 RESID 104 (K): C 177.556 177.556 177.418 0.138 RESID 104 (K): CA 57.648 57.648 58.115 -0.467 RESID 104 (K): CB 34.160 34.160 32.535 1.625 RESID 104 (K): H 7.176 7.176 8.053 -0.877 RESID 105 (N): N 114.310 114.310 116.202 -1.892 RESID 105 (N): HA 4.748 4.748 4.672 0.076 RESID 105 (N): C 172.822 172.822 175.436 -2.614 RESID 105 (N): CA 54.721 54.721 54.639 0.082 RESID 105 (N): CB 42.360 42.360 40.986 1.374 RESID 105 (N): H 7.669 7.669 7.938 -0.269 RESID 106 (L): N 118.690 118.690 117.623 1.067 RESID 106 (L): HA 4.740 4.740 4.884 -0.144 RESID 106 (L): C 175.658 175.658 176.778 -1.120 RESID 106 (L): CA 54.270 54.270 53.922 0.348 RESID 106 (L): CB 43.390 43.390 44.569 -1.179 RESID 106 (L): H 7.464 7.464 8.038 -0.574 RESID 107 (V): N 122.918 122.918 120.728 2.190 RESID 107 (V): HA 4.195 4.195 3.932 0.263 RESID 107 (V): C 176.054 176.054 176.106 -0.052 RESID 107 (V): CA 62.107 62.107 63.213 -1.106 RESID 107 (V): CB 33.327 33.327 32.036 1.291 RESID 107 (V): H 8.201 8.201 8.635 -0.434 RESID 108 (T): N 121.137 121.137 112.838 8.299 RESID 108 (T): HA 4.333 4.333 4.176 0.157 RESID 108 (T): C 174.216 174.216 173.764 0.452 RESID 108 (T): CA 62.534 62.534 63.439 -0.905 RESID 108 (T): CB 69.689 69.689 69.298 0.391 RESID 108 (T): H 8.532 8.532 7.694 0.838 RESID 109 (L): N 125.668 125.668 121.367 4.301 RESID 109 (L): HA 4.356 4.356 4.619 -0.263 RESID 109 (L): C 176.523 176.523 175.349 1.174 RESID 109 (L): CA 54.909 54.909 54.614 0.295 RESID 109 (L): CB 42.289 42.289 43.333 -1.044 RESID 109 (L): H 8.322 8.322 8.282 0.040 RESID 110 (A): N 125.196 125.196 124.078 1.118 RESID 110 (A): HA 4.365 4.365 5.054 -0.689 RESID 110 (A): C 176.847 176.847 176.221 0.626 RESID 110 (A): CA 52.445 52.445 51.667 0.778 RESID 110 (A): CB 19.617 19.617 21.977 -2.360 RESID 110 (A): H 8.265 8.265 8.518 -0.253 N HA C CA CB H RESID 25 (N): 0.714 0.044 0.234 -0.046 1.595 -0.178 RESID 26 (Q): 3.023 -0.047 0.267 2.182 0.134 0.564 RESID 27 (V): -2.451 0.468 -1.366 -1.410 3.302 1.265 RESID 28 (R): 2.317 0.996 ----- -1.855 0.049 0.441 RESID 29 (P): ----- 0.357 ----- 0.180 -1.492 ----- RESID 30 (K): 2.528 -0.149 -0.415 2.093 0.522 0.290 RESID 31 (L): -0.905 0.015 ----- 0.660 0.168 -0.243 RESID 32 (P): ----- -0.103 ----- 0.764 0.199 ----- RESID 33 (L): -5.387 -0.185 -1.135 -1.030 -0.028 -0.953 RESID 34 (L): 1.088 -0.492 -0.814 -0.084 -0.099 -0.196 RESID 35 (K): -4.376 -0.152 1.320 0.515 0.326 0.283 RESID 36 (I): 1.119 -0.521 -1.664 -0.964 -0.678 -0.621 RESID 37 (L): -1.829 -0.475 1.026 0.347 -2.776 0.194 RESID 38 (H): -1.546 0.377 2.158 -2.057 0.595 0.198 RESID 39 (A): 1.997 0.061 1.026 0.388 -0.528 -0.276 RESID 40 (A): -0.551 -0.046 -0.770 1.175 1.555 0.189 RESID 41 (G): -2.630 ----- 0.210 -0.757 ----- -0.315 RESID 42 (A): 1.803 -0.069 -0.366 1.189 -0.667 -0.109 RESID 43 (Q): -0.571 -0.328 -0.853 -0.341 2.534 0.246 RESID 44 (G): -2.535 ----- 0.393 -1.425 ----- -0.210 RESID 45 (E): -6.669 0.774 -1.277 2.018 2.263 0.113 RESID 46 (M): -7.138 0.609 0.210 -1.386 4.117 -0.021 RESID 47 (F): 4.239 0.162 1.750 2.084 6.672 0.814 RESID 48 (T): -4.381 0.364 0.216 -2.149 1.401 0.653 RESID 49 (V): -0.204 -0.291 0.225 1.040 0.087 0.046 RESID 50 (K): 1.226 -0.037 1.843 0.858 1.244 -0.326 RESID 51 (E): -0.099 -0.005 -0.071 0.817 1.293 0.136 RESID 52 (V): -0.407 -0.868 -0.212 1.097 -0.737 -0.053 RESID 53 (M): -2.195 0.088 1.481 -1.324 0.399 -0.029 RESID 54 (H): -2.635 -0.054 1.603 -0.084 0.977 0.745 RESID 55 (Y): -1.542 0.025 -0.839 2.225 1.305 0.896 RESID 56 (L): 0.759 ----- -0.511 1.496 0.239 -0.075 RESID 57 (G): -1.424 ----- -0.042 -0.607 ----- -0.669 RESID 58 (Q): -2.462 -0.218 -0.339 0.123 0.091 -0.430 RESID 59 (Y): -1.814 -0.311 -1.420 -0.115 -0.219 0.362 RESID 60 (I): -2.342 -0.396 -0.290 -0.286 0.306 -0.944 RESID 61 (M): -3.475 0.201 2.100 -0.729 -0.616 -0.322 RESID 62 (V): 2.516 0.166 0.902 0.256 -0.142 0.768 RESID 63 (K): -0.540 -0.008 -0.935 -0.637 -1.209 -0.222 RESID 64 (Q): 0.431 -0.151 0.474 0.319 0.401 -0.299 RESID 65 (L): -3.773 -0.000 0.374 0.592 -0.901 0.744 RESID 66 (Y): -2.236 0.385 -1.320 0.113 0.521 0.076 RESID 67 (D): 1.468 -0.346 -0.448 -0.169 -0.067 0.156 RESID 68 (Q): -0.868 -0.285 -0.406 0.219 0.188 -0.275 RESID 69 (Q): -1.181 0.049 0.345 0.218 -0.231 -0.260 RESID 70 (E): 5.041 -0.170 -0.434 -0.465 -0.438 0.748 RESID 71 (Q): -3.699 0.354 -2.364 1.017 -0.202 -0.696 RESID 72 (H): -5.635 -0.195 -0.857 -0.899 1.315 -0.763 RESID 73 (M): -0.910 0.328 0.014 -1.051 -2.252 -0.054 RESID 74 (V): -4.301 -0.213 1.086 0.638 0.241 -0.186 RESID 75 (Y): -0.454 0.104 -0.788 -1.161 -1.844 -0.214 RESID 76 (C): 0.817 0.061 0.025 -2.442 -1.257 -0.809 RESID 77 (G): 2.892 ----- -0.803 0.446 ----- 0.263 RESID 78 (G): -3.119 ----- -1.516 0.326 ----- -0.065 RESID 79 (D): -0.693 -0.044 -0.810 0.108 3.974 -0.263 RESID 80 (L): 4.949 -0.119 0.412 0.476 0.098 -0.224 RESID 81 (L): -1.665 -0.174 0.007 0.410 1.364 1.855 RESID 82 (G): -0.379 ----- 0.835 0.854 ----- -0.270 RESID 83 (E): -0.467 -0.099 0.468 0.080 -0.221 -0.353 RESID 84 (L): -1.858 0.007 0.515 -0.023 -0.068 -0.109 RESID 85 (L): 0.459 -0.317 0.476 0.694 1.352 0.040 RESID 86 (G): 2.303 ----- -0.896 0.198 ----- 0.116 RESID 87 (R): -6.091 0.153 -2.013 -1.812 2.407 -0.322 RESID 88 (Q): 1.394 0.053 2.077 -0.658 1.646 0.210 RESID 89 (S): 0.933 -0.084 -0.061 0.754 -0.297 0.101 RESID 90 (F): -2.370 -0.338 -2.305 0.600 -1.330 -0.223 RESID 91 (S): -0.294 0.205 ----- -0.238 -0.619 0.918 RESID 92 (V): ----- -0.093 ----- -0.788 -0.893 ----- RESID 93 (K): -2.220 -0.437 1.137 0.650 -1.192 0.143 RESID 94 (D): -3.947 -0.131 ----- -0.219 -0.389 -0.421 RESID 95 (P): ----- -0.200 ----- -0.381 -0.467 ----- RESID 96 (S): 1.489 -0.130 ----- 0.615 0.622 -0.607 RESID 97 (P): ----- 0.063 ----- 0.412 -0.140 ----- RESID 98 (L): -1.053 -0.354 ----- -0.590 0.180 -0.842 RESID 99 (Y): 0.178 0.079 0.813 -1.326 -1.055 0.064 RESID 100 (D): -0.296 -0.054 -0.454 0.485 0.048 -0.241 RESID 101 (M): 0.505 -0.238 3.252 0.763 -1.142 -0.004 RESID 102 (L): 4.104 -0.626 -0.134 2.252 -1.141 0.584 RESID 103 (R): -1.485 -0.409 1.179 1.390 0.691 -0.529 RESID 104 (K): -3.789 0.109 0.138 -0.467 1.625 -0.877 RESID 105 (N): -1.892 0.076 -2.614 0.082 1.374 -0.269 RESID 106 (L): 1.067 -0.144 -1.120 0.348 -1.179 -0.574 RESID 107 (V): 2.190 0.263 -0.052 -1.106 1.291 -0.434 RESID 108 (T): 8.299 0.157 0.452 -0.905 0.391 0.838 RESID 109 (L): 4.301 -0.263 1.174 0.295 -1.044 0.040 RESID 110 (A): 1.118 -0.689 0.626 0.778 -2.360 -0.253 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 82 Average Difference: 0.575 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 93 Average Difference: -0.001 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 76 Average Difference: 0.007 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 87 Average Difference: -0.079 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 80 Average Difference: -0.264 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 82 Average Difference: 0.021 +/- 0.512 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 120.110 0.659 RESID 24 (I): HA 4.149 4.149 4.376 -0.227 RESID 24 (I): C 175.650 175.650 176.213 -0.563 RESID 24 (I): CA 61.085 61.085 60.694 0.391 RESID 24 (I): CB 38.887 38.887 38.757 0.130 RESID 24 (I): H 8.127 8.127 8.232 -0.105 RESID 25 (N): N 121.926 121.926 121.955 -0.029 RESID 25 (N): HA 4.717 4.717 4.730 -0.013 RESID 25 (N): C 174.775 174.775 174.648 0.127 RESID 25 (N): CA 53.316 53.316 53.273 0.043 RESID 25 (N): CB 39.252 39.252 37.808 1.444 RESID 25 (N): H 8.441 8.441 8.597 -0.156 RESID 26 (Q): N 118.882 118.882 117.289 1.593 RESID 26 (Q): HA 4.569 4.569 4.585 -0.016 RESID 26 (Q): C 175.291 175.291 175.129 0.162 RESID 26 (Q): CA 55.531 55.531 53.876 1.655 RESID 26 (Q): CB 31.943 31.943 31.089 0.854 RESID 26 (Q): H 8.206 8.206 7.693 0.513 RESID 27 (V): N 114.037 114.037 115.165 -1.128 RESID 27 (V): HA 4.849 4.849 4.272 0.577 RESID 27 (V): C 173.900 173.900 174.577 -0.677 RESID 27 (V): CA 58.943 58.943 60.472 -1.529 RESID 27 (V): CB 35.761 35.761 33.870 1.891 RESID 27 (V): H 9.411 9.411 8.056 1.355 RESID 28 (R): N 121.820 121.820 120.738 1.082 RESID 28 (R): HA 5.453 5.453 4.609 0.844 RESID 28 (R): CA 52.421 52.421 54.023 -1.602 RESID 28 (R): CB 33.438 33.438 32.597 0.841 RESID 28 (R): H 8.904 8.904 8.367 0.537 RESID 29 (P): HA 4.996 4.996 4.645 0.351 RESID 29 (P): CA 61.767 61.767 62.085 -0.318 RESID 29 (P): CB 32.078 32.078 34.268 -2.190 RESID 30 (K): N 121.343 121.343 119.133 2.210 RESID 30 (K): HA 4.202 4.202 4.516 -0.314 RESID 30 (K): C 177.557 177.557 178.248 -0.691 RESID 30 (K): CA 57.645 57.645 54.812 2.833 RESID 30 (K): CB 33.858 33.858 34.110 -0.252 RESID 30 (K): H 8.479 8.479 8.338 0.141 RESID 31 (L): N 121.732 121.732 123.547 -1.815 RESID 31 (L): HA 4.066 4.066 4.032 0.034 RESID 31 (L): CA 59.993 59.993 59.430 0.563 RESID 31 (L): CB 39.677 39.677 39.699 -0.022 RESID 31 (L): H 8.621 8.621 8.881 -0.260 RESID 32 (P): HA 4.135 4.135 4.319 -0.184 RESID 32 (P): CA 66.355 66.355 65.267 1.088 RESID 32 (P): CB 31.303 31.303 31.348 -0.045 RESID 33 (L): N 113.389 113.389 118.809 -5.420 RESID 33 (L): HA 3.982 3.982 4.231 -0.249 RESID 33 (L): C 177.726 177.726 178.670 -0.944 RESID 33 (L): CA 55.985 55.985 56.533 -0.548 RESID 33 (L): CB 41.687 41.687 41.562 0.125 RESID 33 (L): H 6.601 6.601 7.532 -0.931 RESID 34 (L): N 121.911 121.911 120.968 0.943 RESID 34 (L): HA 3.399 3.399 3.858 -0.459 RESID 34 (L): C 177.467 177.467 178.118 -0.651 RESID 34 (L): CA 58.071 58.071 58.579 -0.508 RESID 34 (L): CB 41.726 41.726 41.955 -0.229 RESID 34 (L): H 8.414 8.414 8.555 -0.141 RESID 35 (K): N 115.046 115.046 117.371 -2.325 RESID 35 (K): HA 3.807 3.807 4.192 -0.385 RESID 35 (K): C 180.207 180.207 178.593 1.614 RESID 35 (K): CA 59.830 59.830 58.941 0.889 RESID 35 (K): CB 32.193 32.193 31.769 0.424 RESID 35 (K): H 7.981 7.981 7.596 0.385 RESID 36 (I): N 120.133 120.133 121.435 -1.302 RESID 36 (I): HA 3.315 3.315 3.943 -0.628 RESID 36 (I): C 176.418 176.418 177.799 -1.381 RESID 36 (I): CA 64.315 64.315 64.575 -0.260 RESID 36 (I): CB 37.373 37.373 37.876 -0.503 RESID 36 (I): H 6.749 6.749 7.326 -0.577 RESID 37 (L): N 116.871 116.871 119.091 -2.220 RESID 37 (L): HA 3.535 3.535 3.940 -0.405 RESID 37 (L): C 180.263 180.263 179.070 1.193 RESID 37 (L): CA 58.102 58.102 57.642 0.460 RESID 37 (L): CB 38.981 38.981 40.822 -1.841 RESID 37 (L): H 7.643 7.643 7.498 0.145 RESID 38 (H): N 117.736 117.736 118.786 -1.050 RESID 38 (H): HA 4.662 4.662 4.302 0.360 RESID 38 (H): C 179.936 179.936 177.543 2.393 RESID 38 (H): CA 57.124 57.124 59.472 -2.348 RESID 38 (H): CB 30.617 30.617 30.449 0.168 RESID 38 (H): H 8.939 8.939 8.503 0.436 RESID 39 (A): N 124.182 124.182 122.499 1.683 RESID 39 (A): HA 4.254 4.254 4.141 0.113 RESID 39 (A): C 178.764 178.764 177.803 0.961 RESID 39 (A): CA 54.902 54.902 54.443 0.459 RESID 39 (A): CB 17.989 17.989 18.544 -0.555 RESID 39 (A): H 7.960 7.960 8.316 -0.356 RESID 40 (A): N 118.208 118.208 118.641 -0.433 RESID 40 (A): HA 4.422 4.422 4.434 -0.012 RESID 40 (A): C 176.261 176.261 177.023 -0.762 RESID 40 (A): CA 51.956 51.956 50.750 1.206 RESID 40 (A): CB 20.906 20.906 19.326 1.580 RESID 40 (A): H 7.652 7.652 7.456 0.196 RESID 41 (G): N 104.057 104.057 106.814 -2.757 RESID 41 (G): C 174.412 174.412 174.384 0.028 RESID 41 (G): CA 44.740 44.740 45.376 -0.636 RESID 41 (G): H 7.687 7.687 7.883 -0.196 RESID 42 (A): N 123.727 123.727 121.772 1.955 RESID 42 (A): HA 3.637 3.637 3.808 -0.171 RESID 42 (A): C 175.956 175.956 175.106 0.850 RESID 42 (A): CA 52.536 52.536 51.691 0.845 RESID 42 (A): CB 19.127 19.127 19.866 -0.739 RESID 42 (A): H 7.569 7.569 7.381 0.188 RESID 43 (Q): N 117.659 117.659 116.987 0.672 RESID 43 (Q): HA 4.379 4.379 4.621 -0.242 RESID 43 (Q): C 175.528 175.528 175.744 -0.216 RESID 43 (Q): CA 54.500 54.500 54.706 -0.206 RESID 43 (Q): CB 31.835 31.835 29.609 2.226 RESID 43 (Q): H 8.537 8.537 8.209 0.328 RESID 44 (G): N 108.246 108.246 113.098 -4.852 RESID 44 (G): C 174.073 174.073 173.134 0.939 RESID 44 (G): CA 44.500 44.500 45.360 -0.860 RESID 44 (G): H 8.545 8.545 8.470 0.075 RESID 45 (E): N 114.649 114.649 120.588 -5.939 RESID 45 (E): HA 4.610 4.610 3.611 0.999 RESID 45 (E): C 174.007 174.007 175.306 -1.299 RESID 45 (E): CA 56.851 56.851 54.948 1.903 RESID 45 (E): CB 32.797 32.797 29.701 3.096 RESID 45 (E): H 8.309 8.309 8.331 -0.022 RESID 46 (M): N 115.512 115.512 122.480 -6.968 RESID 46 (M): HA 5.060 5.060 4.489 0.571 RESID 46 (M): C 174.637 174.637 174.517 0.120 RESID 46 (M): CA 54.012 54.012 55.310 -1.298 RESID 46 (M): CB 35.618 35.618 31.487 4.131 RESID 46 (M): H 6.881 6.881 7.382 -0.501 RESID 47 (F): N 119.006 119.006 115.910 3.096 RESID 47 (F): HA 5.102 5.102 5.011 0.091 RESID 47 (F): C 175.742 175.742 173.927 1.815 RESID 47 (F): CA 57.167 57.167 55.721 1.446 RESID 47 (F): CB 46.737 46.737 40.295 6.442 RESID 47 (F): H 8.618 8.618 8.012 0.606 RESID 48 (T): N 110.826 110.826 116.562 -5.736 RESID 48 (T): HA 4.979 4.979 4.482 0.497 RESID 48 (T): C 176.666 176.666 176.016 0.650 RESID 48 (T): CA 60.870 60.870 61.439 -0.569 RESID 48 (T): CB 70.941 70.941 70.027 0.914 RESID 48 (T): H 9.140 9.140 8.468 0.672 RESID 49 (V): N 121.955 121.955 122.231 -0.276 RESID 49 (V): HA 3.386 3.386 3.646 -0.260 RESID 49 (V): C 177.726 177.726 178.018 -0.292 RESID 49 (V): CA 68.091 68.091 67.443 0.648 RESID 49 (V): CB 31.332 31.332 31.361 -0.029 RESID 49 (V): H 9.104 9.104 8.953 0.151 RESID 50 (K): N 118.624 118.624 116.494 2.130 RESID 50 (K): HA 3.952 3.952 4.035 -0.083 RESID 50 (K): C 180.060 180.060 178.434 1.626 RESID 50 (K): CA 60.196 60.196 59.170 1.026 RESID 50 (K): CB 32.557 32.557 31.682 0.875 RESID 50 (K): H 8.168 8.168 8.712 -0.544 RESID 51 (E): N 119.782 119.782 119.972 -0.190 RESID 51 (E): HA 4.038 4.038 4.055 -0.017 RESID 51 (E): C 178.583 178.583 178.780 -0.197 RESID 51 (E): CA 59.622 59.622 58.343 1.279 RESID 51 (E): CB 31.206 31.206 29.620 1.586 RESID 51 (E): H 7.884 7.884 7.676 0.208 RESID 52 (V): N 119.239 119.239 117.291 1.948 RESID 52 (V): HA 3.253 3.253 4.046 -0.793 RESID 52 (V): C 177.546 177.546 178.207 -0.661 RESID 52 (V): CA 67.725 67.725 66.467 1.258 RESID 52 (V): CB 31.073 31.073 31.574 -0.501 RESID 52 (V): H 8.268 8.268 8.295 -0.027 RESID 53 (M): N 114.767 114.767 117.620 -2.853 RESID 53 (M): HA 4.191 4.191 4.084 0.107 RESID 53 (M): C 178.640 178.640 177.348 1.292 RESID 53 (M): CA 57.503 57.503 58.519 -1.016 RESID 53 (M): CB 32.543 32.543 32.251 0.292 RESID 53 (M): H 8.221 8.221 8.281 -0.060 RESID 54 (H): N 118.978 118.978 121.994 -3.016 RESID 54 (H): HA 4.140 4.140 4.143 -0.003 RESID 54 (H): C 178.531 178.531 176.971 1.560 RESID 54 (H): CA 59.967 59.967 60.121 -0.154 RESID 54 (H): CB 30.180 30.180 29.287 0.893 RESID 54 (H): H 8.086 8.086 7.561 0.525 RESID 55 (Y): N 116.937 116.937 118.280 -1.343 RESID 55 (Y): HA 3.865 3.865 3.860 0.005 RESID 55 (Y): C 177.684 177.684 178.504 -0.820 RESID 55 (Y): CA 63.483 63.483 61.038 2.445 RESID 55 (Y): CB 38.826 38.826 37.407 1.419 RESID 55 (Y): H 8.466 8.466 7.462 1.004 RESID 56 (L): N 121.122 121.122 120.656 0.466 RESID 56 (L): C 178.438 178.438 178.980 -0.542 RESID 56 (L): CA 58.625 58.625 57.505 1.120 RESID 56 (L): CB 41.698 41.698 41.433 0.265 RESID 56 (L): H 8.445 8.445 8.529 -0.084 RESID 57 (G): N 105.294 105.294 106.317 -1.023 RESID 57 (G): C 175.796 175.796 175.801 -0.005 RESID 57 (G): CA 46.882 46.882 47.434 -0.552 RESID 57 (G): H 7.630 7.630 8.316 -0.686 RESID 58 (Q): N 119.080 119.080 121.553 -2.473 RESID 58 (Q): HA 3.831 3.831 4.030 -0.199 RESID 58 (Q): C 177.478 177.478 177.878 -0.400 RESID 58 (Q): CA 58.471 58.471 58.332 0.139 RESID 58 (Q): CB 28.358 28.358 28.289 0.069 RESID 58 (Q): H 7.682 7.682 7.904 -0.222 RESID 59 (Y): N 121.140 121.140 122.956 -1.816 RESID 59 (Y): HA 3.809 3.809 4.092 -0.283 RESID 59 (Y): C 176.215 176.215 177.675 -1.460 RESID 59 (Y): CA 62.349 62.349 62.547 -0.198 RESID 59 (Y): CB 38.397 38.397 38.644 -0.247 RESID 59 (Y): H 8.515 8.515 8.201 0.314 RESID 60 (I): N 116.941 116.941 119.545 -2.604 RESID 60 (I): HA 3.282 3.282 3.700 -0.418 RESID 60 (I): C 177.952 177.952 178.451 -0.499 RESID 60 (I): CA 65.516 65.516 65.838 -0.322 RESID 60 (I): CB 38.334 38.334 38.047 0.287 RESID 60 (I): H 7.589 7.589 8.552 -0.963 RESID 61 (M): N 115.944 115.944 119.060 -3.116 RESID 61 (M): HA 4.511 4.511 4.320 0.191 RESID 61 (M): C 180.579 180.579 177.811 2.768 RESID 61 (M): CA 57.598 57.598 58.747 -1.149 RESID 61 (M): CB 31.334 31.334 32.805 -1.471 RESID 61 (M): H 7.736 7.736 8.026 -0.290 RESID 62 (V): N 121.027 121.027 119.913 1.114 RESID 62 (V): HA 3.835 3.835 3.738 0.097 RESID 62 (V): C 178.786 178.786 177.879 0.907 RESID 62 (V): CA 65.635 65.635 65.247 0.388 RESID 62 (V): CB 31.692 31.692 31.579 0.113 RESID 62 (V): H 9.046 9.046 8.156 0.890 RESID 63 (K): N 116.925 116.925 118.475 -1.550 RESID 63 (K): HA 4.055 4.055 3.981 0.074 RESID 63 (K): C 174.784 174.784 176.052 -1.268 RESID 63 (K): CA 55.877 55.877 56.469 -0.592 RESID 63 (K): CB 31.179 31.179 32.579 -1.400 RESID 63 (K): H 7.835 7.835 8.171 -0.336 RESID 64 (Q): N 115.390 115.390 113.405 1.985 RESID 64 (Q): HA 3.652 3.652 3.870 -0.218 RESID 64 (Q): C 175.550 175.550 175.555 -0.005 RESID 64 (Q): CA 56.698 56.698 56.763 -0.065 RESID 64 (Q): CB 26.101 26.101 25.295 0.806 RESID 64 (Q): H 7.664 7.664 8.004 -0.340 RESID 65 (L): N 115.745 115.745 121.366 -5.621 RESID 65 (L): HA 4.443 4.443 4.377 0.066 RESID 65 (L): C 175.979 175.979 175.005 0.974 RESID 65 (L): CA 54.475 54.475 53.731 0.744 RESID 65 (L): CB 41.665 41.665 40.267 1.398 RESID 65 (L): H 8.060 8.060 7.668 0.392 RESID 66 (Y): N 113.559 113.559 115.840 -2.281 RESID 66 (Y): HA 5.270 5.270 5.155 0.115 RESID 66 (Y): C 174.107 174.107 174.559 -0.452 RESID 66 (Y): CA 54.569 54.569 54.239 0.330 RESID 66 (Y): CB 39.535 39.535 40.542 -1.007 RESID 66 (Y): H 6.881 6.881 7.120 -0.239 RESID 67 (D): N 122.377 122.377 121.858 0.519 RESID 67 (D): HA 4.428 4.428 4.773 -0.345 RESID 67 (D): C 176.779 176.779 177.177 -0.398 RESID 67 (D): CA 53.867 53.867 54.366 -0.499 RESID 67 (D): CB 43.117 43.117 43.386 -0.269 RESID 67 (D): H 8.311 8.311 8.266 0.045 RESID 68 (Q): N 123.286 123.286 123.436 -0.150 RESID 68 (Q): HA 3.891 3.891 4.148 -0.257 RESID 68 (Q): C 177.122 177.122 178.037 -0.915 RESID 68 (Q): CA 58.767 58.767 59.059 -0.292 RESID 68 (Q): CB 28.883 28.883 28.916 -0.033 RESID 68 (Q): H 8.564 8.564 8.783 -0.219 RESID 69 (Q): N 115.517 115.517 116.720 -1.203 RESID 69 (Q): HA 4.338 4.338 4.302 0.036 RESID 69 (Q): C 176.272 176.272 175.550 0.722 RESID 69 (Q): CA 56.914 56.914 56.394 0.520 RESID 69 (Q): CB 29.828 29.828 29.407 0.421 RESID 69 (Q): H 8.365 8.365 8.211 0.154 RESID 70 (E): N 122.421 122.421 117.051 5.370 RESID 70 (E): HA 4.472 4.472 4.702 -0.230 RESID 70 (E): C 175.832 175.832 176.206 -0.374 RESID 70 (E): CA 54.974 54.974 55.572 -0.598 RESID 70 (E): CB 29.537 29.537 30.033 -0.496 RESID 70 (E): H 8.227 8.227 7.477 0.750 RESID 71 (Q): N 119.320 119.320 123.184 -3.864 RESID 71 (Q): HA 4.436 4.436 4.044 0.392 RESID 71 (Q): C 174.308 174.308 176.266 -1.958 RESID 71 (Q): CA 59.391 59.391 58.113 1.278 RESID 71 (Q): CB 28.075 28.075 28.314 -0.239 RESID 71 (Q): H 8.209 8.209 9.018 -0.809 RESID 72 (H): N 109.930 109.930 116.163 -6.233 RESID 72 (H): HA 4.193 4.193 4.419 -0.226 RESID 72 (H): C 173.866 173.866 174.218 -0.352 RESID 72 (H): CA 56.032 56.032 57.201 -1.169 RESID 72 (H): CB 31.037 31.037 29.928 1.109 RESID 72 (H): H 7.392 7.392 8.082 -0.690 RESID 73 (M): N 119.471 119.471 119.614 -0.143 RESID 73 (M): HA 4.592 4.592 4.347 0.245 RESID 73 (M): C 174.242 174.242 173.927 0.315 RESID 73 (M): CA 52.955 52.955 53.789 -0.834 RESID 73 (M): CB 31.351 31.351 34.701 -3.350 RESID 73 (M): H 7.693 7.693 7.629 0.064 RESID 74 (V): N 122.811 122.811 125.505 -2.694 RESID 74 (V): HA 3.925 3.925 4.303 -0.378 RESID 74 (V): C 174.851 174.851 173.967 0.884 RESID 74 (V): CA 61.355 61.355 61.060 0.295 RESID 74 (V): CB 32.479 32.479 33.183 -0.704 RESID 74 (V): H 8.444 8.444 8.553 -0.109 RESID 75 (Y): N 125.895 125.895 124.569 1.326 RESID 75 (Y): HA 4.766 4.766 5.062 -0.296 RESID 75 (Y): C 174.923 174.923 176.372 -1.449 RESID 75 (Y): CA 57.567 57.567 56.474 1.093 RESID 75 (Y): CB 38.494 38.494 38.995 -0.501 RESID 75 (Y): H 8.253 8.253 9.066 -0.813 RESID 76 (C): N 116.829 116.829 124.577 -7.748 RESID 76 (C): HA 4.748 4.748 4.522 0.226 RESID 76 (C): C 174.231 174.231 175.204 -0.973 RESID 76 (C): CA 55.950 55.950 58.721 -2.771 RESID 76 (C): CB 29.488 29.488 25.517 3.970 RESID 76 (C): H 8.269 8.269 9.062 -0.793 RESID 77 (G): N 111.816 111.816 109.302 2.514 RESID 77 (G): C 174.662 174.662 175.156 -0.494 RESID 77 (G): CA 47.002 47.002 46.353 0.649 RESID 77 (G): H 8.506 8.506 7.811 0.695 RESID 78 (G): N 113.070 113.070 115.143 -2.073 RESID 78 (G): C 172.811 172.811 174.114 -1.303 RESID 78 (G): CA 45.562 45.562 44.932 0.630 RESID 78 (G): H 8.893 8.893 8.979 -0.086 RESID 79 (D): N 119.638 119.638 120.061 -0.423 RESID 79 (D): HA 4.889 4.889 4.813 0.076 RESID 79 (D): C 176.302 176.302 177.314 -1.012 RESID 79 (D): CA 52.930 52.930 53.438 -0.507 RESID 79 (D): CB 47.082 47.082 42.874 4.208 RESID 79 (D): H 7.797 7.797 7.863 -0.066 RESID 80 (L): N 128.693 128.693 124.354 4.339 RESID 80 (L): HA 4.074 4.074 4.166 -0.092 RESID 80 (L): C 179.059 179.059 178.608 0.451 RESID 80 (L): CA 58.408 58.408 58.062 0.346 RESID 80 (L): CB 42.289 42.289 42.156 0.133 RESID 80 (L): H 8.587 8.587 8.912 -0.325 RESID 81 (L): N 118.808 118.808 119.898 -1.090 RESID 81 (L): HA 3.871 3.871 4.066 -0.195 RESID 81 (L): C 178.542 178.542 178.625 -0.083 RESID 81 (L): CA 58.456 58.456 57.718 0.738 RESID 81 (L): CB 42.517 42.517 41.318 1.199 RESID 81 (L): H 9.987 9.987 9.093 0.894 RESID 82 (G): N 105.718 105.718 106.892 -1.174 RESID 82 (G): C 176.907 176.907 175.825 1.082 RESID 82 (G): CA 47.887 47.887 47.122 0.765 RESID 82 (G): H 7.572 7.572 7.848 -0.276 RESID 83 (E): N 121.784 121.784 122.096 -0.312 RESID 83 (E): HA 3.988 3.988 4.105 -0.117 RESID 83 (E): C 179.215 179.215 178.459 0.756 RESID 83 (E): CA 58.838 58.838 58.699 0.139 RESID 83 (E): CB 29.385 29.385 29.559 -0.174 RESID 83 (E): H 7.531 7.531 7.903 -0.372 RESID 84 (L): N 118.571 118.571 119.832 -1.261 RESID 84 (L): HA 4.035 4.035 4.080 -0.045 RESID 84 (L): C 178.842 178.842 178.011 0.831 RESID 84 (L): CA 57.207 57.207 57.500 -0.293 RESID 84 (L): CB 42.255 42.255 42.383 -0.128 RESID 84 (L): H 7.726 7.726 7.819 -0.093 RESID 85 (L): N 115.231 115.231 114.623 0.608 RESID 85 (L): HA 3.819 3.819 4.194 -0.375 RESID 85 (L): C 177.773 177.773 177.403 0.370 RESID 85 (L): CA 55.997 55.997 55.379 0.619 RESID 85 (L): CB 43.697 43.697 42.571 1.127 RESID 85 (L): H 8.098 8.098 8.167 -0.069 RESID 86 (G): N 107.700 107.700 105.772 1.928 RESID 86 (G): C 174.143 174.143 174.771 -0.628 RESID 86 (G): CA 46.221 46.221 46.609 -0.388 RESID 86 (G): H 7.993 7.993 8.350 -0.357 RESID 87 (R): N 113.457 113.457 118.805 -5.348 RESID 87 (R): HA 4.655 4.655 4.445 0.210 RESID 87 (R): C 174.720 174.720 176.574 -1.854 RESID 87 (R): CA 54.040 54.040 56.173 -2.133 RESID 87 (R): CB 34.139 34.139 31.820 2.319 RESID 87 (R): H 7.420 7.420 7.704 -0.284 RESID 88 (Q): N 116.390 116.390 117.850 -1.460 RESID 88 (Q): HA 4.074 4.074 4.117 -0.043 RESID 88 (Q): C 175.946 175.946 173.782 2.164 RESID 88 (Q): CA 56.932 56.932 57.337 -0.405 RESID 88 (Q): CB 29.695 29.695 27.685 2.010 RESID 88 (Q): H 8.680 8.680 8.698 -0.018 RESID 89 (S): N 110.868 110.868 112.656 -1.788 RESID 89 (S): HA 5.434 5.434 5.280 0.154 RESID 89 (S): C 173.062 173.062 173.359 -0.297 RESID 89 (S): CA 56.819 56.819 56.481 0.338 RESID 89 (S): CB 66.322 66.322 66.790 -0.468 RESID 89 (S): H 7.643 7.643 7.579 0.064 RESID 90 (F): N 115.543 115.543 118.110 -2.567 RESID 90 (F): HA 4.696 4.696 4.909 -0.213 RESID 90 (F): C 170.352 170.352 172.955 -2.603 RESID 90 (F): CA 57.382 57.382 57.459 -0.077 RESID 90 (F): CB 40.007 40.007 40.310 -0.303 RESID 90 (F): H 8.563 8.563 7.899 0.664 RESID 91 (S): N 113.760 113.760 114.104 -0.344 RESID 91 (S): HA 5.360 5.360 5.136 0.224 RESID 91 (S): CA 54.621 54.621 56.042 -1.421 RESID 91 (S): CB 65.235 65.235 67.052 -1.817 RESID 91 (S): H 8.971 8.971 8.290 0.681 RESID 92 (V): HA 3.897 3.897 4.110 -0.213 RESID 92 (V): CA 64.112 64.112 64.547 -0.436 RESID 92 (V): CB 31.017 31.017 31.790 -0.773 RESID 93 (K): N 116.633 116.633 119.289 -2.656 RESID 93 (K): HA 3.965 3.965 4.398 -0.433 RESID 93 (K): C 177.088 177.088 176.257 0.831 RESID 93 (K): CA 57.231 57.231 57.355 -0.124 RESID 93 (K): CB 32.007 32.007 33.638 -1.631 RESID 93 (K): H 8.072 8.072 7.755 0.317 RESID 94 (D): N 115.257 115.257 118.973 -3.716 RESID 94 (D): HA 4.975 4.975 5.049 -0.074 RESID 94 (D): CA 51.255 51.255 51.253 0.002 RESID 94 (D): CB 41.242 41.242 41.279 -0.037 RESID 94 (D): H 7.449 7.449 7.988 -0.539 RESID 95 (P): HA 4.427 4.427 4.884 -0.457 RESID 95 (P): CA 63.352 63.352 63.205 0.147 RESID 95 (P): CB 32.055 32.055 31.900 0.155 RESID 96 (S): N 118.817 118.817 115.766 3.051 RESID 96 (S): HA 4.222 4.222 4.431 -0.209 RESID 96 (S): CA 64.292 64.292 62.526 1.766 RESID 96 (S): CB 61.726 61.726 61.316 0.409 RESID 96 (S): H 8.060 8.060 8.167 -0.107 RESID 97 (P): HA 4.351 4.351 4.267 0.084 RESID 97 (P): CA 65.764 65.764 65.271 0.493 RESID 97 (P): CB 31.316 31.316 31.260 0.056 RESID 98 (L): N 117.964 117.964 119.988 -2.024 RESID 98 (L): HA 3.628 3.628 3.813 -0.185 RESID 98 (L): CA 57.147 57.147 57.888 -0.741 RESID 98 (L): CB 41.472 41.472 41.030 0.442 RESID 98 (L): H 7.127 7.127 7.230 -0.103 RESID 99 (Y): N 118.182 118.182 115.636 2.546 RESID 99 (Y): HA 4.160 4.160 4.213 -0.053 RESID 99 (Y): C 178.914 178.914 178.382 0.532 RESID 99 (Y): CA 60.912 60.912 61.303 -0.391 RESID 99 (Y): CB 36.928 36.928 37.759 -0.831 RESID 99 (Y): H 7.594 7.594 7.222 0.372 RESID 100 (D): N 119.704 119.704 120.651 -0.947 RESID 100 (D): HA 4.322 4.322 4.392 -0.070 RESID 100 (D): C 177.737 177.737 178.336 -0.599 RESID 100 (D): CA 57.639 57.639 57.039 0.600 RESID 100 (D): CB 40.893 40.893 40.878 0.015 RESID 100 (D): H 8.262 8.262 8.432 -0.170 RESID 101 (M): N 118.844 118.844 119.465 -0.621 RESID 101 (M): HA 3.974 3.974 4.091 -0.117 RESID 101 (M): C 180.080 180.080 177.538 2.542 RESID 101 (M): CA 59.109 59.109 58.912 0.197 RESID 101 (M): CB 31.566 31.566 32.641 -1.075 RESID 101 (M): H 7.276 7.276 7.731 -0.455 RESID 102 (L): N 121.869 121.869 118.672 3.197 RESID 102 (L): HA 3.702 3.702 3.957 -0.255 RESID 102 (L): C 178.566 178.566 179.278 -0.712 RESID 102 (L): CA 58.646 58.646 57.480 1.166 RESID 102 (L): CB 41.243 41.243 41.914 -0.671 RESID 102 (L): H 8.497 8.497 7.954 0.543 RESID 103 (R): N 117.292 117.292 118.829 -1.537 RESID 103 (R): HA 3.960 3.960 4.259 -0.299 RESID 103 (R): C 178.818 178.818 178.209 0.609 RESID 103 (R): CA 59.269 59.269 58.277 0.992 RESID 103 (R): CB 30.031 30.031 29.188 0.844 RESID 103 (R): H 7.902 7.902 8.581 -0.679 RESID 104 (K): N 114.385 114.385 118.372 -3.987 RESID 104 (K): HA 4.230 4.230 4.123 0.107 RESID 104 (K): C 177.556 177.556 177.240 0.316 RESID 104 (K): CA 57.648 57.648 58.333 -0.685 RESID 104 (K): CB 34.160 34.160 32.455 1.705 RESID 104 (K): H 7.176 7.176 7.753 -0.577 RESID 105 (N): N 114.310 114.310 116.596 -2.286 RESID 105 (N): HA 4.748 4.748 4.725 0.023 RESID 105 (N): C 172.822 172.822 175.054 -2.232 RESID 105 (N): CA 54.721 54.721 53.690 1.031 RESID 105 (N): CB 42.360 42.360 39.434 2.926 RESID 105 (N): H 7.669 7.669 7.943 -0.274 RESID 106 (L): N 118.690 118.690 123.639 -4.949 RESID 106 (L): HA 4.740 4.740 4.438 0.302 RESID 106 (L): C 175.658 175.658 175.693 -0.035 RESID 106 (L): CA 54.270 54.270 54.356 -0.086 RESID 106 (L): CB 43.390 43.390 42.317 1.073 RESID 106 (L): H 7.464 7.464 7.858 -0.394 RESID 107 (V): N 122.918 122.918 124.166 -1.248 RESID 107 (V): HA 4.195 4.195 4.074 0.121 RESID 107 (V): C 176.054 176.054 175.808 0.246 RESID 107 (V): CA 62.107 62.107 63.576 -1.469 RESID 107 (V): CB 33.327 33.327 31.620 1.707 RESID 107 (V): H 8.201 8.201 8.457 -0.256 RESID 108 (T): N 121.137 121.137 120.905 0.232 RESID 108 (T): HA 4.333 4.333 4.548 -0.215 RESID 108 (T): C 174.216 174.216 173.823 0.393 RESID 108 (T): CA 62.534 62.534 60.606 1.928 RESID 108 (T): CB 69.689 69.689 69.834 -0.145 RESID 108 (T): H 8.532 8.532 8.168 0.364 RESID 109 (L): N 125.668 125.668 122.637 3.031 RESID 109 (L): HA 4.356 4.356 4.554 -0.198 RESID 109 (L): C 176.523 176.523 175.128 1.395 RESID 109 (L): CA 54.909 54.909 54.710 0.199 RESID 109 (L): CB 42.289 42.289 42.515 -0.226 RESID 109 (L): H 8.322 8.322 8.434 -0.112 RESID 110 (A): N 125.196 125.196 122.444 2.752 RESID 110 (A): HA 4.365 4.365 4.002 0.363 RESID 110 (A): C 176.847 176.847 175.600 1.247 RESID 110 (A): CA 52.445 52.445 51.413 1.032 RESID 110 (A): CB 19.617 19.617 21.291 -1.674 RESID 110 (A): H 8.265 8.265 8.011 0.254 N HA C CA CB H RESID 25 (N): -0.029 -0.013 0.127 0.043 1.444 -0.156 RESID 26 (Q): 1.593 -0.016 0.162 1.655 0.854 0.513 RESID 27 (V): -1.128 0.577 -0.677 -1.529 1.891 1.355 RESID 28 (R): 1.082 0.844 ----- -1.602 0.841 0.537 RESID 29 (P): ----- 0.351 ----- -0.318 -2.190 ----- RESID 30 (K): 2.210 -0.314 -0.691 2.833 -0.252 0.141 RESID 31 (L): -1.815 0.034 ----- 0.563 -0.022 -0.260 RESID 32 (P): ----- -0.184 ----- 1.088 -0.045 ----- RESID 33 (L): -5.420 -0.249 -0.944 -0.548 0.125 -0.931 RESID 34 (L): 0.943 -0.459 -0.651 -0.508 -0.229 -0.141 RESID 35 (K): -2.325 -0.385 1.614 0.889 0.424 0.385 RESID 36 (I): -1.302 -0.628 -1.381 -0.260 -0.503 -0.577 RESID 37 (L): -2.220 -0.405 1.193 0.460 -1.841 0.145 RESID 38 (H): -1.050 0.360 2.393 -2.348 0.168 0.436 RESID 39 (A): 1.683 0.113 0.961 0.459 -0.555 -0.356 RESID 40 (A): -0.433 -0.012 -0.762 1.206 1.580 0.196 RESID 41 (G): -2.757 ----- 0.028 -0.636 ----- -0.196 RESID 42 (A): 1.955 -0.171 0.850 0.845 -0.739 0.188 RESID 43 (Q): 0.672 -0.242 -0.216 -0.206 2.226 0.328 RESID 44 (G): -4.852 ----- 0.939 -0.860 ----- 0.075 RESID 45 (E): -5.939 0.999 -1.299 1.903 3.096 -0.022 RESID 46 (M): -6.968 0.571 0.120 -1.298 4.131 -0.501 RESID 47 (F): 3.096 0.091 1.815 1.446 6.442 0.606 RESID 48 (T): -5.736 0.497 0.650 -0.569 0.914 0.672 RESID 49 (V): -0.276 -0.260 -0.292 0.648 -0.029 0.151 RESID 50 (K): 2.130 -0.083 1.626 1.026 0.875 -0.544 RESID 51 (E): -0.190 -0.017 -0.197 1.279 1.586 0.208 RESID 52 (V): 1.948 -0.793 -0.661 1.258 -0.501 -0.027 RESID 53 (M): -2.853 0.107 1.292 -1.016 0.292 -0.060 RESID 54 (H): -3.016 -0.003 1.560 -0.154 0.893 0.525 RESID 55 (Y): -1.343 0.005 -0.820 2.445 1.419 1.004 RESID 56 (L): 0.466 ----- -0.542 1.120 0.265 -0.084 RESID 57 (G): -1.023 ----- -0.005 -0.552 ----- -0.686 RESID 58 (Q): -2.473 -0.199 -0.400 0.139 0.069 -0.222 RESID 59 (Y): -1.816 -0.283 -1.460 -0.198 -0.247 0.314 RESID 60 (I): -2.604 -0.418 -0.499 -0.322 0.287 -0.963 RESID 61 (M): -3.116 0.191 2.768 -1.149 -1.471 -0.290 RESID 62 (V): 1.114 0.097 0.907 0.388 0.113 0.890 RESID 63 (K): -1.550 0.074 -1.268 -0.592 -1.400 -0.336 RESID 64 (Q): 1.985 -0.218 -0.005 -0.065 0.806 -0.340 RESID 65 (L): -5.621 0.066 0.974 0.744 1.398 0.392 RESID 66 (Y): -2.281 0.115 -0.452 0.330 -1.007 -0.239 RESID 67 (D): 0.519 -0.345 -0.398 -0.499 -0.269 0.045 RESID 68 (Q): -0.150 -0.257 -0.915 -0.292 -0.033 -0.219 RESID 69 (Q): -1.203 0.036 0.722 0.520 0.421 0.154 RESID 70 (E): 5.370 -0.230 -0.374 -0.598 -0.496 0.750 RESID 71 (Q): -3.864 0.392 -1.958 1.278 -0.239 -0.809 RESID 72 (H): -6.233 -0.226 -0.352 -1.169 1.109 -0.690 RESID 73 (M): -0.143 0.245 0.315 -0.834 -3.350 0.064 RESID 74 (V): -2.694 -0.378 0.884 0.295 -0.704 -0.109 RESID 75 (Y): 1.326 -0.296 -1.449 1.093 -0.501 -0.813 RESID 76 (C): -7.748 0.226 -0.973 -2.771 3.970 -0.793 RESID 77 (G): 2.514 ----- -0.494 0.649 ----- 0.695 RESID 78 (G): -2.073 ----- -1.303 0.630 ----- -0.086 RESID 79 (D): -0.423 0.076 -1.012 -0.507 4.208 -0.066 RESID 80 (L): 4.339 -0.092 0.451 0.346 0.133 -0.325 RESID 81 (L): -1.090 -0.195 -0.083 0.738 1.199 0.894 RESID 82 (G): -1.174 ----- 1.082 0.765 ----- -0.276 RESID 83 (E): -0.312 -0.117 0.756 0.139 -0.174 -0.372 RESID 84 (L): -1.261 -0.045 0.831 -0.293 -0.128 -0.093 RESID 85 (L): 0.608 -0.375 0.370 0.619 1.127 -0.069 RESID 86 (G): 1.928 ----- -0.628 -0.388 ----- -0.357 RESID 87 (R): -5.348 0.210 -1.854 -2.133 2.319 -0.284 RESID 88 (Q): -1.460 -0.043 2.164 -0.405 2.010 -0.018 RESID 89 (S): -1.788 0.154 -0.297 0.338 -0.468 0.064 RESID 90 (F): -2.567 -0.213 -2.603 -0.077 -0.303 0.664 RESID 91 (S): -0.344 0.224 ----- -1.421 -1.817 0.681 RESID 92 (V): ----- -0.213 ----- -0.436 -0.773 ----- RESID 93 (K): -2.656 -0.433 0.831 -0.124 -1.631 0.317 RESID 94 (D): -3.716 -0.074 ----- 0.002 -0.037 -0.539 RESID 95 (P): ----- -0.457 ----- 0.147 0.155 ----- RESID 96 (S): 3.051 -0.209 ----- 1.766 0.409 -0.107 RESID 97 (P): ----- 0.084 ----- 0.493 0.056 ----- RESID 98 (L): -2.024 -0.185 ----- -0.741 0.442 -0.103 RESID 99 (Y): 2.546 -0.053 0.532 -0.391 -0.831 0.372 RESID 100 (D): -0.947 -0.070 -0.599 0.600 0.015 -0.170 RESID 101 (M): -0.621 -0.117 2.542 0.197 -1.075 -0.455 RESID 102 (L): 3.197 -0.255 -0.712 1.166 -0.671 0.543 RESID 103 (R): -1.537 -0.299 0.609 0.992 0.844 -0.679 RESID 104 (K): -3.987 0.107 0.316 -0.685 1.705 -0.577 RESID 105 (N): -2.286 0.023 -2.232 1.031 2.926 -0.274 RESID 106 (L): -4.949 0.302 -0.035 -0.086 1.073 -0.394 RESID 107 (V): -1.248 0.121 0.246 -1.469 1.707 -0.256 RESID 108 (T): 0.232 -0.215 0.393 1.928 -0.145 0.364 RESID 109 (L): 3.031 -0.198 1.395 0.199 -0.226 -0.112 RESID 110 (A): 2.752 0.363 1.247 1.032 -1.674 0.254 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 82 Average Difference: 0.988 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 93 Average Difference: -0.013 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 76 Average Difference: -0.047 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 87 Average Difference: -0.116 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 80 Average Difference: -0.394 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 82 Average Difference: 0.014 +/- 0.474 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 117.882 2.887 RESID 24 (I): HA 4.149 4.149 4.532 -0.383 RESID 24 (I): C 175.650 175.650 175.154 0.496 RESID 24 (I): CA 61.085 61.085 59.466 1.619 RESID 24 (I): CB 38.887 38.887 40.136 -1.249 RESID 24 (I): H 8.127 8.127 7.755 0.372 RESID 25 (N): N 121.926 121.926 122.925 -0.999 RESID 25 (N): HA 4.717 4.717 4.792 -0.075 RESID 25 (N): C 174.775 174.775 174.687 0.088 RESID 25 (N): CA 53.316 53.316 53.044 0.272 RESID 25 (N): CB 39.252 39.252 37.672 1.580 RESID 25 (N): H 8.441 8.441 8.587 -0.146 RESID 26 (Q): N 118.882 118.882 115.948 2.934 RESID 26 (Q): HA 4.569 4.569 4.587 -0.018 RESID 26 (Q): C 175.291 175.291 173.955 1.336 RESID 26 (Q): CA 55.531 55.531 54.462 1.069 RESID 26 (Q): CB 31.943 31.943 30.621 1.322 RESID 26 (Q): H 8.206 8.206 7.744 0.462 RESID 27 (V): N 114.037 114.037 115.089 -1.052 RESID 27 (V): HA 4.849 4.849 4.318 0.531 RESID 27 (V): C 173.900 173.900 174.810 -0.910 RESID 27 (V): CA 58.943 58.943 61.257 -2.314 RESID 27 (V): CB 35.761 35.761 32.930 2.831 RESID 27 (V): H 9.411 9.411 7.962 1.449 RESID 28 (R): N 121.820 121.820 119.788 2.032 RESID 28 (R): HA 5.453 5.453 4.629 0.824 RESID 28 (R): CA 52.421 52.421 53.509 -1.088 RESID 28 (R): CB 33.438 33.438 33.188 0.250 RESID 28 (R): H 8.904 8.904 8.404 0.500 RESID 29 (P): HA 4.996 4.996 4.659 0.337 RESID 29 (P): CA 61.767 61.767 62.126 -0.359 RESID 29 (P): CB 32.078 32.078 34.276 -2.198 RESID 30 (K): N 121.343 121.343 119.083 2.260 RESID 30 (K): HA 4.202 4.202 4.529 -0.327 RESID 30 (K): C 177.557 177.557 178.276 -0.719 RESID 30 (K): CA 57.645 57.645 54.800 2.845 RESID 30 (K): CB 33.858 33.858 34.159 -0.301 RESID 30 (K): H 8.479 8.479 8.291 0.188 RESID 31 (L): N 121.732 121.732 123.636 -1.904 RESID 31 (L): HA 4.066 4.066 4.017 0.049 RESID 31 (L): CA 59.993 59.993 59.507 0.486 RESID 31 (L): CB 39.677 39.677 39.617 0.060 RESID 31 (L): H 8.621 8.621 8.886 -0.265 RESID 32 (P): HA 4.135 4.135 4.314 -0.179 RESID 32 (P): CA 66.355 66.355 65.218 1.137 RESID 32 (P): CB 31.303 31.303 31.280 0.023 RESID 33 (L): N 113.389 113.389 118.240 -4.851 RESID 33 (L): HA 3.982 3.982 4.349 -0.367 RESID 33 (L): C 177.726 177.726 178.820 -1.094 RESID 33 (L): CA 55.985 55.985 56.110 -0.125 RESID 33 (L): CB 41.687 41.687 41.279 0.408 RESID 33 (L): H 6.601 6.601 7.640 -1.039 RESID 34 (L): N 121.911 121.911 121.327 0.584 RESID 34 (L): HA 3.399 3.399 3.852 -0.453 RESID 34 (L): C 177.467 177.467 178.275 -0.808 RESID 34 (L): CA 58.071 58.071 58.699 -0.628 RESID 34 (L): CB 41.726 41.726 41.880 -0.154 RESID 34 (L): H 8.414 8.414 8.599 -0.185 RESID 35 (K): N 115.046 115.046 117.205 -2.159 RESID 35 (K): HA 3.807 3.807 4.207 -0.400 RESID 35 (K): C 180.207 180.207 178.651 1.556 RESID 35 (K): CA 59.830 59.830 58.841 0.989 RESID 35 (K): CB 32.193 32.193 31.811 0.382 RESID 35 (K): H 7.981 7.981 7.850 0.131 RESID 36 (I): N 120.133 120.133 121.592 -1.459 RESID 36 (I): HA 3.315 3.315 3.908 -0.593 RESID 36 (I): C 176.418 176.418 177.716 -1.298 RESID 36 (I): CA 64.315 64.315 64.675 -0.360 RESID 36 (I): CB 37.373 37.373 37.692 -0.319 RESID 36 (I): H 6.749 6.749 7.366 -0.617 RESID 37 (L): N 116.871 116.871 118.355 -1.484 RESID 37 (L): HA 3.535 3.535 4.042 -0.507 RESID 37 (L): C 180.263 180.263 179.111 1.152 RESID 37 (L): CA 58.102 58.102 57.403 0.699 RESID 37 (L): CB 38.981 38.981 40.639 -1.659 RESID 37 (L): H 7.643 7.643 7.601 0.042 RESID 38 (H): N 117.736 117.736 118.882 -1.146 RESID 38 (H): HA 4.662 4.662 4.263 0.399 RESID 38 (H): C 179.936 179.936 177.693 2.243 RESID 38 (H): CA 57.124 57.124 59.306 -2.182 RESID 38 (H): CB 30.617 30.617 30.396 0.221 RESID 38 (H): H 8.939 8.939 8.640 0.299 RESID 39 (A): N 124.182 124.182 120.960 3.222 RESID 39 (A): HA 4.254 4.254 4.161 0.093 RESID 39 (A): C 178.764 178.764 177.942 0.822 RESID 39 (A): CA 54.902 54.902 54.189 0.713 RESID 39 (A): CB 17.989 17.989 18.635 -0.646 RESID 39 (A): H 7.960 7.960 8.082 -0.122 RESID 40 (A): N 118.208 118.208 119.193 -0.985 RESID 40 (A): HA 4.422 4.422 4.403 0.019 RESID 40 (A): C 176.261 176.261 177.193 -0.932 RESID 40 (A): CA 51.956 51.956 50.916 1.040 RESID 40 (A): CB 20.906 20.906 19.733 1.173 RESID 40 (A): H 7.652 7.652 7.422 0.230 RESID 41 (G): N 104.057 104.057 106.472 -2.415 RESID 41 (G): C 174.412 174.412 174.157 0.255 RESID 41 (G): CA 44.740 44.740 45.446 -0.706 RESID 41 (G): H 7.687 7.687 7.897 -0.210 RESID 42 (A): N 123.727 123.727 121.762 1.965 RESID 42 (A): HA 3.637 3.637 3.667 -0.030 RESID 42 (A): C 175.956 175.956 175.143 0.813 RESID 42 (A): CA 52.536 52.536 51.511 1.025 RESID 42 (A): CB 19.127 19.127 19.735 -0.608 RESID 42 (A): H 7.569 7.569 7.371 0.198 RESID 43 (Q): N 117.659 117.659 116.967 0.692 RESID 43 (Q): HA 4.379 4.379 4.666 -0.287 RESID 43 (Q): C 175.528 175.528 175.873 -0.345 RESID 43 (Q): CA 54.500 54.500 54.609 -0.109 RESID 43 (Q): CB 31.835 31.835 29.699 2.136 RESID 43 (Q): H 8.537 8.537 8.215 0.322 RESID 44 (G): N 108.246 108.246 112.493 -4.247 RESID 44 (G): C 174.073 174.073 173.179 0.894 RESID 44 (G): CA 44.500 44.500 45.462 -0.962 RESID 44 (G): H 8.545 8.545 8.552 -0.007 RESID 45 (E): N 114.649 114.649 121.390 -6.741 RESID 45 (E): HA 4.610 4.610 3.784 0.826 RESID 45 (E): C 174.007 174.007 176.356 -2.349 RESID 45 (E): CA 56.851 56.851 55.050 1.801 RESID 45 (E): CB 32.797 32.797 29.470 3.327 RESID 45 (E): H 8.309 8.309 8.400 -0.091 RESID 46 (M): N 115.512 115.512 119.219 -3.707 RESID 46 (M): HA 5.060 5.060 4.483 0.577 RESID 46 (M): C 174.637 174.637 174.736 -0.099 RESID 46 (M): CA 54.012 54.012 55.904 -1.893 RESID 46 (M): CB 35.618 35.618 31.135 4.483 RESID 46 (M): H 6.881 6.881 7.278 -0.397 RESID 47 (F): N 119.006 119.006 113.711 5.295 RESID 47 (F): HA 5.102 5.102 5.085 0.017 RESID 47 (F): C 175.742 175.742 174.307 1.435 RESID 47 (F): CA 57.167 57.167 55.550 1.617 RESID 47 (F): CB 46.737 46.737 40.126 6.611 RESID 47 (F): H 8.618 8.618 7.503 1.115 RESID 48 (T): N 110.826 110.826 116.123 -5.297 RESID 48 (T): HA 4.979 4.979 4.463 0.516 RESID 48 (T): C 176.666 176.666 176.107 0.559 RESID 48 (T): CA 60.870 60.870 61.421 -0.551 RESID 48 (T): CB 70.941 70.941 70.120 0.821 RESID 48 (T): H 9.140 9.140 8.479 0.661 RESID 49 (V): N 121.955 121.955 122.182 -0.227 RESID 49 (V): HA 3.386 3.386 3.564 -0.178 RESID 49 (V): C 177.726 177.726 178.001 -0.275 RESID 49 (V): CA 68.091 68.091 67.545 0.546 RESID 49 (V): CB 31.332 31.332 31.446 -0.114 RESID 49 (V): H 9.104 9.104 8.930 0.174 RESID 50 (K): N 118.624 118.624 118.023 0.601 RESID 50 (K): HA 3.952 3.952 4.091 -0.139 RESID 50 (K): C 180.060 180.060 179.192 0.868 RESID 50 (K): CA 60.196 60.196 59.500 0.696 RESID 50 (K): CB 32.557 32.557 31.750 0.807 RESID 50 (K): H 8.168 8.168 8.615 -0.447 RESID 51 (E): N 119.782 119.782 119.620 0.162 RESID 51 (E): HA 4.038 4.038 4.049 -0.011 RESID 51 (E): C 178.583 178.583 178.775 -0.192 RESID 51 (E): CA 59.622 59.622 58.627 0.995 RESID 51 (E): CB 31.206 31.206 29.508 1.698 RESID 51 (E): H 7.884 7.884 7.724 0.160 RESID 52 (V): N 119.239 119.239 117.162 2.077 RESID 52 (V): HA 3.253 3.253 4.085 -0.832 RESID 52 (V): C 177.546 177.546 178.213 -0.667 RESID 52 (V): CA 67.725 67.725 66.431 1.294 RESID 52 (V): CB 31.073 31.073 31.576 -0.503 RESID 52 (V): H 8.268 8.268 8.304 -0.036 RESID 53 (M): N 114.767 114.767 117.855 -3.088 RESID 53 (M): HA 4.191 4.191 4.078 0.113 RESID 53 (M): C 178.640 178.640 177.402 1.238 RESID 53 (M): CA 57.503 57.503 58.584 -1.081 RESID 53 (M): CB 32.543 32.543 32.253 0.290 RESID 53 (M): H 8.221 8.221 8.247 -0.026 RESID 54 (H): N 118.978 118.978 121.919 -2.941 RESID 54 (H): HA 4.140 4.140 4.112 0.028 RESID 54 (H): C 178.531 178.531 177.014 1.517 RESID 54 (H): CA 59.967 59.967 60.183 -0.216 RESID 54 (H): CB 30.180 30.180 29.257 0.923 RESID 54 (H): H 8.086 8.086 7.616 0.470 RESID 55 (Y): N 116.937 116.937 118.162 -1.225 RESID 55 (Y): HA 3.865 3.865 3.869 -0.004 RESID 55 (Y): C 177.684 177.684 178.576 -0.892 RESID 55 (Y): CA 63.483 63.483 60.934 2.549 RESID 55 (Y): CB 38.826 38.826 37.413 1.413 RESID 55 (Y): H 8.466 8.466 7.379 1.087 RESID 56 (L): N 121.122 121.122 120.076 1.046 RESID 56 (L): C 178.438 178.438 179.018 -0.580 RESID 56 (L): CA 58.625 58.625 58.061 0.564 RESID 56 (L): CB 41.698 41.698 41.300 0.398 RESID 56 (L): H 8.445 8.445 8.629 -0.184 RESID 57 (G): N 105.294 105.294 107.011 -1.717 RESID 57 (G): C 175.796 175.796 175.884 -0.088 RESID 57 (G): CA 46.882 46.882 47.475 -0.593 RESID 57 (G): H 7.630 7.630 8.481 -0.851 RESID 58 (Q): N 119.080 119.080 121.441 -2.361 RESID 58 (Q): HA 3.831 3.831 4.031 -0.200 RESID 58 (Q): C 177.478 177.478 177.934 -0.456 RESID 58 (Q): CA 58.471 58.471 58.306 0.165 RESID 58 (Q): CB 28.358 28.358 28.248 0.110 RESID 58 (Q): H 7.682 7.682 7.829 -0.147 RESID 59 (Y): N 121.140 121.140 122.974 -1.834 RESID 59 (Y): HA 3.809 3.809 4.182 -0.373 RESID 59 (Y): C 176.215 176.215 177.446 -1.231 RESID 59 (Y): CA 62.349 62.349 62.160 0.189 RESID 59 (Y): CB 38.397 38.397 38.623 -0.226 RESID 59 (Y): H 8.515 8.515 8.193 0.322 RESID 60 (I): N 116.941 116.941 119.240 -2.299 RESID 60 (I): HA 3.282 3.282 3.755 -0.473 RESID 60 (I): C 177.952 177.952 178.440 -0.488 RESID 60 (I): CA 65.516 65.516 65.748 -0.232 RESID 60 (I): CB 38.334 38.334 38.033 0.301 RESID 60 (I): H 7.589 7.589 8.742 -1.153 RESID 61 (M): N 115.944 115.944 119.311 -3.367 RESID 61 (M): HA 4.511 4.511 4.444 0.067 RESID 61 (M): C 180.579 180.579 177.819 2.760 RESID 61 (M): CA 57.598 57.598 57.938 -0.340 RESID 61 (M): CB 31.334 31.334 32.461 -1.127 RESID 61 (M): H 7.736 7.736 8.028 -0.292 RESID 62 (V): N 121.027 121.027 120.042 0.985 RESID 62 (V): HA 3.835 3.835 3.665 0.170 RESID 62 (V): C 178.786 178.786 177.757 1.029 RESID 62 (V): CA 65.635 65.635 65.436 0.199 RESID 62 (V): CB 31.692 31.692 31.902 -0.210 RESID 62 (V): H 9.046 9.046 8.276 0.770 RESID 63 (K): N 116.925 116.925 117.729 -0.804 RESID 63 (K): HA 4.055 4.055 4.090 -0.035 RESID 63 (K): C 174.784 174.784 175.566 -0.782 RESID 63 (K): CA 55.877 55.877 56.404 -0.527 RESID 63 (K): CB 31.179 31.179 32.513 -1.334 RESID 63 (K): H 7.835 7.835 8.256 -0.421 RESID 64 (Q): N 115.390 115.390 114.538 0.852 RESID 64 (Q): HA 3.652 3.652 3.951 -0.299 RESID 64 (Q): C 175.550 175.550 175.281 0.269 RESID 64 (Q): CA 56.698 56.698 56.669 0.029 RESID 64 (Q): CB 26.101 26.101 25.391 0.710 RESID 64 (Q): H 7.664 7.664 7.946 -0.282 RESID 65 (L): N 115.745 115.745 116.855 -1.110 RESID 65 (L): HA 4.443 4.443 4.370 0.073 RESID 65 (L): C 175.979 175.979 176.862 -0.883 RESID 65 (L): CA 54.475 54.475 54.703 -0.228 RESID 65 (L): CB 41.665 41.665 42.463 -0.798 RESID 65 (L): H 8.060 8.060 7.363 0.697 RESID 66 (Y): N 113.559 113.559 114.641 -1.082 RESID 66 (Y): HA 5.270 5.270 5.056 0.214 RESID 66 (Y): C 174.107 174.107 175.691 -1.584 RESID 66 (Y): CA 54.569 54.569 54.245 0.324 RESID 66 (Y): CB 39.535 39.535 39.471 0.064 RESID 66 (Y): H 6.881 6.881 6.848 0.033 RESID 67 (D): N 122.377 122.377 120.581 1.796 RESID 67 (D): HA 4.428 4.428 4.863 -0.435 RESID 67 (D): C 176.779 176.779 176.997 -0.218 RESID 67 (D): CA 53.867 53.867 53.282 0.585 RESID 67 (D): CB 43.117 43.117 43.897 -0.779 RESID 67 (D): H 8.311 8.311 8.257 0.054 RESID 68 (Q): N 123.286 123.286 121.970 1.316 RESID 68 (Q): HA 3.891 3.891 4.228 -0.337 RESID 68 (Q): C 177.122 177.122 177.416 -0.294 RESID 68 (Q): CA 58.767 58.767 58.012 0.755 RESID 68 (Q): CB 28.883 28.883 28.703 0.180 RESID 68 (Q): H 8.564 8.564 8.759 -0.195 RESID 69 (Q): N 115.517 115.517 118.682 -3.165 RESID 69 (Q): HA 4.338 4.338 4.240 0.098 RESID 69 (Q): C 176.272 176.272 175.727 0.545 RESID 69 (Q): CA 56.914 56.914 56.865 0.049 RESID 69 (Q): CB 29.828 29.828 29.146 0.682 RESID 69 (Q): H 8.365 8.365 8.483 -0.118 RESID 70 (E): N 122.421 122.421 116.425 5.996 RESID 70 (E): HA 4.472 4.472 4.600 -0.128 RESID 70 (E): C 175.832 175.832 176.361 -0.529 RESID 70 (E): CA 54.974 54.974 55.089 -0.115 RESID 70 (E): CB 29.537 29.537 29.541 -0.004 RESID 70 (E): H 8.227 8.227 7.943 0.284 RESID 71 (Q): N 119.320 119.320 122.759 -3.439 RESID 71 (Q): HA 4.436 4.436 4.051 0.385 RESID 71 (Q): C 174.308 174.308 177.030 -2.722 RESID 71 (Q): CA 59.391 59.391 58.533 0.858 RESID 71 (Q): CB 28.075 28.075 28.196 -0.121 RESID 71 (Q): H 8.209 8.209 8.894 -0.685 RESID 72 (H): N 109.930 109.930 117.353 -7.423 RESID 72 (H): HA 4.193 4.193 4.321 -0.128 RESID 72 (H): C 173.866 173.866 174.781 -0.915 RESID 72 (H): CA 56.032 56.032 57.888 -1.856 RESID 72 (H): CB 31.037 31.037 29.923 1.114 RESID 72 (H): H 7.392 7.392 8.207 -0.815 RESID 73 (M): N 119.471 119.471 118.706 0.765 RESID 73 (M): HA 4.592 4.592 4.546 0.046 RESID 73 (M): C 174.242 174.242 174.220 0.022 RESID 73 (M): CA 52.955 52.955 54.404 -1.449 RESID 73 (M): CB 31.351 31.351 34.600 -3.249 RESID 73 (M): H 7.693 7.693 7.871 -0.178 RESID 74 (V): N 122.811 122.811 125.058 -2.247 RESID 74 (V): HA 3.925 3.925 4.284 -0.359 RESID 74 (V): C 174.851 174.851 173.578 1.273 RESID 74 (V): CA 61.355 61.355 60.489 0.866 RESID 74 (V): CB 32.479 32.479 34.206 -1.727 RESID 74 (V): H 8.444 8.444 8.625 -0.181 RESID 75 (Y): N 125.895 125.895 124.571 1.324 RESID 75 (Y): HA 4.766 4.766 4.892 -0.126 RESID 75 (Y): C 174.923 174.923 175.661 -0.738 RESID 75 (Y): CA 57.567 57.567 57.644 -0.077 RESID 75 (Y): CB 38.494 38.494 40.922 -2.428 RESID 75 (Y): H 8.253 8.253 8.591 -0.338 RESID 76 (C): N 116.829 116.829 116.336 0.493 RESID 76 (C): HA 4.748 4.748 4.672 0.076 RESID 76 (C): C 174.231 174.231 174.136 0.095 RESID 76 (C): CA 55.950 55.950 58.642 -2.692 RESID 76 (C): CB 29.488 29.488 31.470 -1.982 RESID 76 (C): H 8.269 8.269 8.927 -0.658 RESID 77 (G): N 111.816 111.816 109.004 2.812 RESID 77 (G): C 174.662 174.662 175.500 -0.838 RESID 77 (G): CA 47.002 47.002 46.952 0.050 RESID 77 (G): H 8.506 8.506 8.348 0.158 RESID 78 (G): N 113.070 113.070 115.264 -2.194 RESID 78 (G): C 172.811 172.811 174.154 -1.343 RESID 78 (G): CA 45.562 45.562 44.960 0.602 RESID 78 (G): H 8.893 8.893 9.243 -0.350 RESID 79 (D): N 119.638 119.638 120.079 -0.441 RESID 79 (D): HA 4.889 4.889 4.992 -0.103 RESID 79 (D): C 176.302 176.302 177.164 -0.862 RESID 79 (D): CA 52.930 52.930 52.907 0.023 RESID 79 (D): CB 47.082 47.082 42.992 4.090 RESID 79 (D): H 7.797 7.797 7.891 -0.094 RESID 80 (L): N 128.693 128.693 122.711 5.982 RESID 80 (L): HA 4.074 4.074 4.142 -0.068 RESID 80 (L): C 179.059 179.059 178.973 0.086 RESID 80 (L): CA 58.408 58.408 57.701 0.707 RESID 80 (L): CB 42.289 42.289 42.149 0.140 RESID 80 (L): H 8.587 8.587 8.983 -0.396 RESID 81 (L): N 118.808 118.808 120.534 -1.726 RESID 81 (L): HA 3.871 3.871 3.953 -0.082 RESID 81 (L): C 178.542 178.542 178.187 0.355 RESID 81 (L): CA 58.456 58.456 57.757 0.699 RESID 81 (L): CB 42.517 42.517 41.053 1.464 RESID 81 (L): H 9.987 9.987 8.147 1.840 RESID 82 (G): N 105.718 105.718 106.256 -0.538 RESID 82 (G): C 176.907 176.907 175.918 0.989 RESID 82 (G): CA 47.887 47.887 47.043 0.844 RESID 82 (G): H 7.572 7.572 7.652 -0.080 RESID 83 (E): N 121.784 121.784 122.254 -0.470 RESID 83 (E): HA 3.988 3.988 4.073 -0.085 RESID 83 (E): C 179.215 179.215 178.708 0.507 RESID 83 (E): CA 58.838 58.838 58.911 -0.073 RESID 83 (E): CB 29.385 29.385 29.715 -0.330 RESID 83 (E): H 7.531 7.531 7.944 -0.413 RESID 84 (L): N 118.571 118.571 120.341 -1.770 RESID 84 (L): HA 4.035 4.035 4.074 -0.039 RESID 84 (L): C 178.842 178.842 178.220 0.622 RESID 84 (L): CA 57.207 57.207 57.365 -0.158 RESID 84 (L): CB 42.255 42.255 42.174 0.081 RESID 84 (L): H 7.726 7.726 7.876 -0.150 RESID 85 (L): N 115.231 115.231 114.460 0.771 RESID 85 (L): HA 3.819 3.819 4.019 -0.200 RESID 85 (L): C 177.773 177.773 177.773 0.000 RESID 85 (L): CA 55.997 55.997 55.849 0.149 RESID 85 (L): CB 43.697 43.697 42.447 1.250 RESID 85 (L): H 8.098 8.098 8.108 -0.010 RESID 86 (G): N 107.700 107.700 105.405 2.295 RESID 86 (G): C 174.143 174.143 174.293 -0.150 RESID 86 (G): CA 46.221 46.221 45.629 0.592 RESID 86 (G): H 7.993 7.993 8.151 -0.158 RESID 87 (R): N 113.457 113.457 119.540 -6.083 RESID 87 (R): HA 4.655 4.655 4.669 -0.014 RESID 87 (R): C 174.720 174.720 175.463 -0.743 RESID 87 (R): CA 54.040 54.040 55.263 -1.223 RESID 87 (R): CB 34.139 34.139 33.117 1.022 RESID 87 (R): H 7.420 7.420 7.500 -0.079 RESID 88 (Q): N 116.390 116.390 121.117 -4.727 RESID 88 (Q): HA 4.074 4.074 4.541 -0.467 RESID 88 (Q): C 175.946 175.946 174.837 1.109 RESID 88 (Q): CA 56.932 56.932 56.041 0.891 RESID 88 (Q): CB 29.695 29.695 29.904 -0.209 RESID 88 (Q): H 8.680 8.680 8.934 -0.254 RESID 89 (S): N 110.868 110.868 112.572 -1.704 RESID 89 (S): HA 5.434 5.434 5.407 0.027 RESID 89 (S): C 173.062 173.062 172.937 0.125 RESID 89 (S): CA 56.819 56.819 56.893 -0.074 RESID 89 (S): CB 66.322 66.322 65.948 0.374 RESID 89 (S): H 7.643 7.643 7.731 -0.088 RESID 90 (F): N 115.543 115.543 117.103 -1.560 RESID 90 (F): HA 4.696 4.696 5.045 -0.349 RESID 90 (F): C 170.352 170.352 172.804 -2.452 RESID 90 (F): CA 57.382 57.382 57.129 0.253 RESID 90 (F): CB 40.007 40.007 41.300 -1.293 RESID 90 (F): H 8.563 8.563 8.798 -0.235 RESID 91 (S): N 113.760 113.760 113.657 0.103 RESID 91 (S): HA 5.360 5.360 4.959 0.401 RESID 91 (S): CA 54.621 54.621 56.150 -1.528 RESID 91 (S): CB 65.235 65.235 66.618 -1.383 RESID 91 (S): H 8.971 8.971 8.071 0.900 RESID 92 (V): HA 3.897 3.897 3.866 0.031 RESID 92 (V): CA 64.112 64.112 64.381 -0.269 RESID 92 (V): CB 31.017 31.017 32.113 -1.096 RESID 93 (K): N 116.633 116.633 118.833 -2.200 RESID 93 (K): HA 3.965 3.965 4.398 -0.433 RESID 93 (K): C 177.088 177.088 175.973 1.115 RESID 93 (K): CA 57.231 57.231 56.203 1.028 RESID 93 (K): CB 32.007 32.007 33.124 -1.117 RESID 93 (K): H 8.072 8.072 7.373 0.699 RESID 94 (D): N 115.257 115.257 119.512 -4.255 RESID 94 (D): HA 4.975 4.975 5.111 -0.136 RESID 94 (D): CA 51.255 51.255 51.298 -0.043 RESID 94 (D): CB 41.242 41.242 41.457 -0.215 RESID 94 (D): H 7.449 7.449 7.680 -0.231 RESID 95 (P): HA 4.427 4.427 4.522 -0.095 RESID 95 (P): CA 63.352 63.352 63.769 -0.417 RESID 95 (P): CB 32.055 32.055 32.388 -0.333 RESID 96 (S): N 118.817 118.817 116.582 2.235 RESID 96 (S): HA 4.222 4.222 4.214 0.008 RESID 96 (S): CA 64.292 64.292 63.928 0.364 RESID 96 (S): CB 61.726 61.726 61.052 0.674 RESID 96 (S): H 8.060 8.060 8.637 -0.577 RESID 97 (P): HA 4.351 4.351 4.314 0.037 RESID 97 (P): CA 65.764 65.764 65.204 0.560 RESID 97 (P): CB 31.316 31.316 31.458 -0.142 RESID 98 (L): N 117.964 117.964 119.824 -1.860 RESID 98 (L): HA 3.628 3.628 3.933 -0.305 RESID 98 (L): CA 57.147 57.147 58.107 -0.960 RESID 98 (L): CB 41.472 41.472 41.214 0.258 RESID 98 (L): H 7.127 7.127 7.977 -0.850 RESID 99 (Y): N 118.182 118.182 117.711 0.471 RESID 99 (Y): HA 4.160 4.160 4.061 0.099 RESID 99 (Y): C 178.914 178.914 178.345 0.569 RESID 99 (Y): CA 60.912 60.912 62.239 -1.327 RESID 99 (Y): CB 36.928 36.928 37.869 -0.941 RESID 99 (Y): H 7.594 7.594 7.495 0.099 RESID 100 (D): N 119.704 119.704 119.997 -0.293 RESID 100 (D): HA 4.322 4.322 4.399 -0.077 RESID 100 (D): C 177.737 177.737 178.358 -0.621 RESID 100 (D): CA 57.639 57.639 56.981 0.658 RESID 100 (D): CB 40.893 40.893 40.864 0.030 RESID 100 (D): H 8.262 8.262 8.485 -0.223 RESID 101 (M): N 118.844 118.844 118.840 0.004 RESID 101 (M): HA 3.974 3.974 4.186 -0.212 RESID 101 (M): C 180.080 180.080 176.728 3.352 RESID 101 (M): CA 59.109 59.109 58.474 0.636 RESID 101 (M): CB 31.566 31.566 32.688 -1.122 RESID 101 (M): H 7.276 7.276 7.590 -0.314 RESID 102 (L): N 121.869 121.869 117.478 4.391 RESID 102 (L): HA 3.702 3.702 4.370 -0.668 RESID 102 (L): C 178.566 178.566 178.674 -0.108 RESID 102 (L): CA 58.646 58.646 56.579 2.067 RESID 102 (L): CB 41.243 41.243 42.277 -1.034 RESID 102 (L): H 8.497 8.497 7.836 0.661 RESID 103 (R): N 117.292 117.292 119.580 -2.288 RESID 103 (R): HA 3.960 3.960 4.378 -0.418 RESID 103 (R): C 178.818 178.818 177.984 0.834 RESID 103 (R): CA 59.269 59.269 58.167 1.102 RESID 103 (R): CB 30.031 30.031 29.268 0.763 RESID 103 (R): H 7.902 7.902 8.584 -0.682 RESID 104 (K): N 114.385 114.385 118.638 -4.253 RESID 104 (K): HA 4.230 4.230 4.123 0.107 RESID 104 (K): C 177.556 177.556 177.636 -0.080 RESID 104 (K): CA 57.648 57.648 58.427 -0.779 RESID 104 (K): CB 34.160 34.160 32.447 1.713 RESID 104 (K): H 7.176 7.176 8.082 -0.906 RESID 105 (N): N 114.310 114.310 115.539 -1.229 RESID 105 (N): HA 4.748 4.748 4.783 -0.035 RESID 105 (N): C 172.822 172.822 174.684 -1.862 RESID 105 (N): CA 54.721 54.721 54.384 0.337 RESID 105 (N): CB 42.360 42.360 40.629 1.731 RESID 105 (N): H 7.669 7.669 7.847 -0.178 RESID 106 (L): N 118.690 118.690 116.990 1.700 RESID 106 (L): HA 4.740 4.740 4.803 -0.063 RESID 106 (L): C 175.658 175.658 176.458 -0.800 RESID 106 (L): CA 54.270 54.270 53.873 0.397 RESID 106 (L): CB 43.390 43.390 44.728 -1.338 RESID 106 (L): H 7.464 7.464 8.180 -0.716 RESID 107 (V): N 122.918 122.918 122.877 0.041 RESID 107 (V): HA 4.195 4.195 4.090 0.105 RESID 107 (V): C 176.054 176.054 176.083 -0.029 RESID 107 (V): CA 62.107 62.107 63.306 -1.199 RESID 107 (V): CB 33.327 33.327 30.262 3.065 RESID 107 (V): H 8.201 8.201 8.571 -0.370 RESID 108 (T): N 121.137 121.137 118.867 2.270 RESID 108 (T): HA 4.333 4.333 4.417 -0.084 RESID 108 (T): C 174.216 174.216 174.884 -0.668 RESID 108 (T): CA 62.534 62.534 61.968 0.566 RESID 108 (T): CB 69.689 69.689 69.608 0.081 RESID 108 (T): H 8.532 8.532 8.239 0.293 RESID 109 (L): N 125.668 125.668 118.687 6.981 RESID 109 (L): HA 4.356 4.356 3.922 0.434 RESID 109 (L): C 176.523 176.523 175.220 1.303 RESID 109 (L): CA 54.909 54.909 56.193 -1.284 RESID 109 (L): CB 42.289 42.289 40.891 1.398 RESID 109 (L): H 8.322 8.322 8.056 0.266 RESID 110 (A): N 125.196 125.196 119.396 5.800 RESID 110 (A): HA 4.365 4.365 4.138 0.227 RESID 110 (A): C 176.847 176.847 175.256 1.591 RESID 110 (A): CA 52.445 52.445 51.512 0.933 RESID 110 (A): CB 19.617 19.617 21.161 -1.544 RESID 110 (A): H 8.265 8.265 7.915 0.350 N HA C CA CB H RESID 25 (N): -0.999 -0.075 0.088 0.272 1.580 -0.146 RESID 26 (Q): 2.934 -0.018 1.336 1.069 1.322 0.462 RESID 27 (V): -1.052 0.531 -0.910 -2.314 2.831 1.449 RESID 28 (R): 2.032 0.824 ----- -1.088 0.250 0.500 RESID 29 (P): ----- 0.337 ----- -0.359 -2.198 ----- RESID 30 (K): 2.260 -0.327 -0.719 2.845 -0.301 0.188 RESID 31 (L): -1.904 0.049 ----- 0.486 0.060 -0.265 RESID 32 (P): ----- -0.179 ----- 1.137 0.023 ----- RESID 33 (L): -4.851 -0.367 -1.094 -0.125 0.408 -1.039 RESID 34 (L): 0.584 -0.453 -0.808 -0.628 -0.154 -0.185 RESID 35 (K): -2.159 -0.400 1.556 0.989 0.382 0.131 RESID 36 (I): -1.459 -0.593 -1.298 -0.360 -0.319 -0.617 RESID 37 (L): -1.484 -0.507 1.152 0.699 -1.659 0.042 RESID 38 (H): -1.146 0.399 2.243 -2.182 0.221 0.299 RESID 39 (A): 3.222 0.093 0.822 0.713 -0.646 -0.122 RESID 40 (A): -0.985 0.019 -0.932 1.040 1.173 0.230 RESID 41 (G): -2.415 ----- 0.255 -0.706 ----- -0.210 RESID 42 (A): 1.965 -0.030 0.813 1.025 -0.608 0.198 RESID 43 (Q): 0.692 -0.287 -0.345 -0.109 2.136 0.322 RESID 44 (G): -4.247 ----- 0.894 -0.962 ----- -0.007 RESID 45 (E): -6.741 0.826 -2.349 1.801 3.327 -0.091 RESID 46 (M): -3.707 0.577 -0.099 -1.893 4.483 -0.397 RESID 47 (F): 5.295 0.017 1.435 1.617 6.611 1.115 RESID 48 (T): -5.297 0.516 0.559 -0.551 0.821 0.661 RESID 49 (V): -0.227 -0.178 -0.275 0.546 -0.114 0.174 RESID 50 (K): 0.601 -0.139 0.868 0.696 0.807 -0.447 RESID 51 (E): 0.162 -0.011 -0.192 0.995 1.698 0.160 RESID 52 (V): 2.077 -0.832 -0.667 1.294 -0.503 -0.036 RESID 53 (M): -3.088 0.113 1.238 -1.081 0.290 -0.026 RESID 54 (H): -2.941 0.028 1.517 -0.216 0.923 0.470 RESID 55 (Y): -1.225 -0.004 -0.892 2.549 1.413 1.087 RESID 56 (L): 1.046 ----- -0.580 0.564 0.398 -0.184 RESID 57 (G): -1.717 ----- -0.088 -0.593 ----- -0.851 RESID 58 (Q): -2.361 -0.200 -0.456 0.165 0.110 -0.147 RESID 59 (Y): -1.834 -0.373 -1.231 0.189 -0.226 0.322 RESID 60 (I): -2.299 -0.473 -0.488 -0.232 0.301 -1.153 RESID 61 (M): -3.367 0.067 2.760 -0.340 -1.127 -0.292 RESID 62 (V): 0.985 0.170 1.029 0.199 -0.210 0.770 RESID 63 (K): -0.804 -0.035 -0.782 -0.527 -1.334 -0.421 RESID 64 (Q): 0.852 -0.299 0.269 0.029 0.710 -0.282 RESID 65 (L): -1.110 0.073 -0.883 -0.228 -0.798 0.697 RESID 66 (Y): -1.082 0.214 -1.584 0.324 0.064 0.033 RESID 67 (D): 1.796 -0.435 -0.218 0.585 -0.779 0.054 RESID 68 (Q): 1.316 -0.337 -0.294 0.755 0.180 -0.195 RESID 69 (Q): -3.165 0.098 0.545 0.049 0.682 -0.118 RESID 70 (E): 5.996 -0.128 -0.529 -0.115 -0.004 0.284 RESID 71 (Q): -3.439 0.385 -2.722 0.858 -0.121 -0.685 RESID 72 (H): -7.423 -0.128 -0.915 -1.856 1.114 -0.815 RESID 73 (M): 0.765 0.046 0.022 -1.449 -3.249 -0.178 RESID 74 (V): -2.247 -0.359 1.273 0.866 -1.727 -0.181 RESID 75 (Y): 1.324 -0.126 -0.738 -0.077 -2.428 -0.338 RESID 76 (C): 0.493 0.076 0.095 -2.692 -1.982 -0.658 RESID 77 (G): 2.812 ----- -0.838 0.050 ----- 0.158 RESID 78 (G): -2.194 ----- -1.343 0.602 ----- -0.350 RESID 79 (D): -0.441 -0.103 -0.862 0.023 4.090 -0.094 RESID 80 (L): 5.982 -0.068 0.086 0.707 0.140 -0.396 RESID 81 (L): -1.726 -0.082 0.355 0.699 1.464 1.840 RESID 82 (G): -0.538 ----- 0.989 0.844 ----- -0.080 RESID 83 (E): -0.470 -0.085 0.507 -0.073 -0.330 -0.413 RESID 84 (L): -1.770 -0.039 0.622 -0.158 0.081 -0.150 RESID 85 (L): 0.771 -0.200 0.000 0.149 1.250 -0.010 RESID 86 (G): 2.295 ----- -0.150 0.592 ----- -0.158 RESID 87 (R): -6.083 -0.014 -0.743 -1.223 1.022 -0.079 RESID 88 (Q): -4.727 -0.467 1.109 0.891 -0.209 -0.254 RESID 89 (S): -1.704 0.027 0.125 -0.074 0.374 -0.088 RESID 90 (F): -1.560 -0.349 -2.452 0.253 -1.293 -0.235 RESID 91 (S): 0.103 0.401 ----- -1.528 -1.383 0.900 RESID 92 (V): ----- 0.031 ----- -0.269 -1.096 ----- RESID 93 (K): -2.200 -0.433 1.115 1.028 -1.117 0.699 RESID 94 (D): -4.255 -0.136 ----- -0.043 -0.215 -0.231 RESID 95 (P): ----- -0.095 ----- -0.417 -0.333 ----- RESID 96 (S): 2.235 0.008 ----- 0.364 0.674 -0.577 RESID 97 (P): ----- 0.037 ----- 0.560 -0.142 ----- RESID 98 (L): -1.860 -0.305 ----- -0.960 0.258 -0.850 RESID 99 (Y): 0.471 0.099 0.569 -1.327 -0.941 0.099 RESID 100 (D): -0.293 -0.077 -0.621 0.658 0.030 -0.223 RESID 101 (M): 0.004 -0.212 3.352 0.636 -1.122 -0.314 RESID 102 (L): 4.391 -0.668 -0.108 2.067 -1.034 0.661 RESID 103 (R): -2.288 -0.418 0.834 1.102 0.763 -0.682 RESID 104 (K): -4.253 0.107 -0.080 -0.779 1.713 -0.906 RESID 105 (N): -1.229 -0.035 -1.862 0.337 1.731 -0.178 RESID 106 (L): 1.700 -0.063 -0.800 0.397 -1.338 -0.716 RESID 107 (V): 0.041 0.105 -0.029 -1.199 3.065 -0.370 RESID 108 (T): 2.270 -0.084 -0.668 0.566 0.081 0.293 RESID 109 (L): 6.981 0.434 1.303 -1.284 1.398 0.266 RESID 110 (A): 5.800 0.227 1.591 0.933 -1.544 0.350 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 82 Average Difference: 0.478 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 93 Average Difference: 0.000 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 76 Average Difference: -0.016 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 87 Average Difference: -0.108 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 80 Average Difference: -0.233 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 82 Average Difference: 0.026 +/- 0.532 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 120.424 0.345 RESID 24 (I): HA 4.149 4.149 4.467 -0.318 RESID 24 (I): C 175.650 175.650 176.341 -0.691 RESID 24 (I): CA 61.085 61.085 59.761 1.325 RESID 24 (I): CB 38.887 38.887 38.995 -0.108 RESID 24 (I): H 8.127 8.127 8.340 -0.213 RESID 25 (N): N 121.926 121.926 120.952 0.974 RESID 25 (N): HA 4.717 4.717 4.646 0.071 RESID 25 (N): C 174.775 174.775 174.541 0.234 RESID 25 (N): CA 53.316 53.316 53.443 -0.127 RESID 25 (N): CB 39.252 39.252 37.638 1.614 RESID 25 (N): H 8.441 8.441 8.620 -0.179 RESID 26 (Q): N 118.882 118.882 116.200 2.682 RESID 26 (Q): HA 4.569 4.569 4.555 0.014 RESID 26 (Q): C 175.291 175.291 175.153 0.138 RESID 26 (Q): CA 55.531 55.531 53.459 2.072 RESID 26 (Q): CB 31.943 31.943 31.239 0.704 RESID 26 (Q): H 8.206 8.206 7.716 0.490 RESID 27 (V): N 114.037 114.037 118.772 -4.735 RESID 27 (V): HA 4.849 4.849 4.524 0.325 RESID 27 (V): C 173.900 173.900 175.849 -1.949 RESID 27 (V): CA 58.943 58.943 60.729 -1.786 RESID 27 (V): CB 35.761 35.761 32.793 2.968 RESID 27 (V): H 9.411 9.411 8.045 1.366 RESID 28 (R): N 121.820 121.820 120.494 1.326 RESID 28 (R): HA 5.453 5.453 4.391 1.062 RESID 28 (R): CA 52.421 52.421 54.015 -1.594 RESID 28 (R): CB 33.438 33.438 33.275 0.163 RESID 28 (R): H 8.904 8.904 8.345 0.559 RESID 29 (P): HA 4.996 4.996 4.721 0.275 RESID 29 (P): CA 61.767 61.767 62.181 -0.414 RESID 29 (P): CB 32.078 32.078 33.540 -1.462 RESID 30 (K): N 121.343 121.343 119.760 1.583 RESID 30 (K): HA 4.202 4.202 4.258 -0.056 RESID 30 (K): C 177.557 177.557 178.386 -0.829 RESID 30 (K): CA 57.645 57.645 55.613 2.032 RESID 30 (K): CB 33.858 33.858 33.887 -0.029 RESID 30 (K): H 8.479 8.479 8.188 0.291 RESID 31 (L): N 121.732 121.732 124.594 -2.862 RESID 31 (L): HA 4.066 4.066 4.078 -0.012 RESID 31 (L): CA 59.993 59.993 59.208 0.785 RESID 31 (L): CB 39.677 39.677 39.755 -0.078 RESID 31 (L): H 8.621 8.621 8.922 -0.301 RESID 32 (P): HA 4.135 4.135 4.244 -0.109 RESID 32 (P): CA 66.355 66.355 65.435 0.920 RESID 32 (P): CB 31.303 31.303 31.104 0.199 RESID 33 (L): N 113.389 113.389 117.822 -4.433 RESID 33 (L): HA 3.982 3.982 4.278 -0.296 RESID 33 (L): C 177.726 177.726 178.648 -0.922 RESID 33 (L): CA 55.985 55.985 56.386 -0.401 RESID 33 (L): CB 41.687 41.687 42.071 -0.384 RESID 33 (L): H 6.601 6.601 7.535 -0.934 RESID 34 (L): N 121.911 121.911 121.019 0.892 RESID 34 (L): HA 3.399 3.399 3.804 -0.405 RESID 34 (L): C 177.467 177.467 177.821 -0.354 RESID 34 (L): CA 58.071 58.071 58.256 -0.185 RESID 34 (L): CB 41.726 41.726 41.953 -0.227 RESID 34 (L): H 8.414 8.414 8.581 -0.167 RESID 35 (K): N 115.046 115.046 117.687 -2.641 RESID 35 (K): HA 3.807 3.807 4.030 -0.223 RESID 35 (K): C 180.207 180.207 178.535 1.672 RESID 35 (K): CA 59.830 59.830 58.749 1.081 RESID 35 (K): CB 32.193 32.193 31.696 0.497 RESID 35 (K): H 7.981 7.981 7.764 0.217 RESID 36 (I): N 120.133 120.133 120.863 -0.730 RESID 36 (I): HA 3.315 3.315 3.881 -0.566 RESID 36 (I): C 176.418 176.418 177.726 -1.308 RESID 36 (I): CA 64.315 64.315 64.493 -0.178 RESID 36 (I): CB 37.373 37.373 37.589 -0.216 RESID 36 (I): H 6.749 6.749 7.232 -0.483 RESID 37 (L): N 116.871 116.871 118.471 -1.600 RESID 37 (L): HA 3.535 3.535 4.092 -0.557 RESID 37 (L): C 180.263 180.263 179.368 0.895 RESID 37 (L): CA 58.102 58.102 56.568 1.534 RESID 37 (L): CB 38.981 38.981 40.568 -1.587 RESID 37 (L): H 7.643 7.643 7.545 0.098 RESID 38 (H): N 117.736 117.736 118.896 -1.160 RESID 38 (H): HA 4.662 4.662 4.277 0.385 RESID 38 (H): C 179.936 179.936 177.856 2.080 RESID 38 (H): CA 57.124 57.124 58.513 -1.389 RESID 38 (H): CB 30.617 30.617 29.861 0.756 RESID 38 (H): H 8.939 8.939 8.312 0.627 RESID 39 (A): N 124.182 124.182 122.295 1.887 RESID 39 (A): HA 4.254 4.254 4.201 0.053 RESID 39 (A): C 178.764 178.764 177.750 1.014 RESID 39 (A): CA 54.902 54.902 54.511 0.391 RESID 39 (A): CB 17.989 17.989 18.466 -0.477 RESID 39 (A): H 7.960 7.960 8.321 -0.361 RESID 40 (A): N 118.208 118.208 118.636 -0.428 RESID 40 (A): HA 4.422 4.422 4.503 -0.081 RESID 40 (A): C 176.261 176.261 177.186 -0.925 RESID 40 (A): CA 51.956 51.956 50.805 1.151 RESID 40 (A): CB 20.906 20.906 19.485 1.421 RESID 40 (A): H 7.652 7.652 7.501 0.151 RESID 41 (G): N 104.057 104.057 107.048 -2.991 RESID 41 (G): C 174.412 174.412 174.323 0.089 RESID 41 (G): CA 44.740 44.740 45.600 -0.860 RESID 41 (G): H 7.687 7.687 8.034 -0.347 RESID 42 (A): N 123.727 123.727 122.320 1.407 RESID 42 (A): HA 3.637 3.637 3.998 -0.361 RESID 42 (A): C 175.956 175.956 175.840 0.116 RESID 42 (A): CA 52.536 52.536 51.445 1.091 RESID 42 (A): CB 19.127 19.127 19.846 -0.719 RESID 42 (A): H 7.569 7.569 7.681 -0.112 RESID 43 (Q): N 117.659 117.659 117.851 -0.192 RESID 43 (Q): HA 4.379 4.379 4.926 -0.547 RESID 43 (Q): C 175.528 175.528 176.143 -0.615 RESID 43 (Q): CA 54.500 54.500 54.200 0.300 RESID 43 (Q): CB 31.835 31.835 29.376 2.459 RESID 43 (Q): H 8.537 8.537 8.261 0.276 RESID 44 (G): N 108.246 108.246 112.386 -4.140 RESID 44 (G): C 174.073 174.073 173.439 0.634 RESID 44 (G): CA 44.500 44.500 45.974 -1.474 RESID 44 (G): H 8.545 8.545 8.675 -0.130 RESID 45 (E): N 114.649 114.649 121.023 -6.374 RESID 45 (E): HA 4.610 4.610 3.700 0.910 RESID 45 (E): C 174.007 174.007 175.321 -1.314 RESID 45 (E): CA 56.851 56.851 54.851 2.000 RESID 45 (E): CB 32.797 32.797 30.441 2.357 RESID 45 (E): H 8.309 8.309 8.216 0.094 RESID 46 (M): N 115.512 115.512 122.573 -7.061 RESID 46 (M): HA 5.060 5.060 4.420 0.640 RESID 46 (M): C 174.637 174.637 174.439 0.198 RESID 46 (M): CA 54.012 54.012 55.486 -1.474 RESID 46 (M): CB 35.618 35.618 31.467 4.151 RESID 46 (M): H 6.881 6.881 7.091 -0.210 RESID 47 (F): N 119.006 119.006 114.725 4.281 RESID 47 (F): HA 5.102 5.102 4.902 0.200 RESID 47 (F): C 175.742 175.742 173.881 1.861 RESID 47 (F): CA 57.167 57.167 55.283 1.884 RESID 47 (F): CB 46.737 46.737 39.270 7.467 RESID 47 (F): H 8.618 8.618 7.946 0.672 RESID 48 (T): N 110.826 110.826 114.387 -3.561 RESID 48 (T): HA 4.979 4.979 4.669 0.310 RESID 48 (T): C 176.666 176.666 176.404 0.262 RESID 48 (T): CA 60.870 60.870 62.594 -1.724 RESID 48 (T): CB 70.941 70.941 69.441 1.500 RESID 48 (T): H 9.140 9.140 8.447 0.693 RESID 49 (V): N 121.955 121.955 122.128 -0.173 RESID 49 (V): HA 3.386 3.386 3.623 -0.237 RESID 49 (V): C 177.726 177.726 177.631 0.095 RESID 49 (V): CA 68.091 68.091 67.677 0.414 RESID 49 (V): CB 31.332 31.332 31.511 -0.179 RESID 49 (V): H 9.104 9.104 9.104 0.000 RESID 50 (K): N 118.624 118.624 117.245 1.379 RESID 50 (K): HA 3.952 3.952 4.070 -0.118 RESID 50 (K): C 180.060 180.060 178.776 1.284 RESID 50 (K): CA 60.196 60.196 59.142 1.054 RESID 50 (K): CB 32.557 32.557 31.663 0.894 RESID 50 (K): H 8.168 8.168 8.634 -0.466 RESID 51 (E): N 119.782 119.782 120.009 -0.227 RESID 51 (E): HA 4.038 4.038 4.077 -0.039 RESID 51 (E): C 178.583 178.583 178.820 -0.237 RESID 51 (E): CA 59.622 59.622 58.376 1.246 RESID 51 (E): CB 31.206 31.206 29.696 1.510 RESID 51 (E): H 7.884 7.884 7.728 0.156 RESID 52 (V): N 119.239 119.239 117.243 1.996 RESID 52 (V): HA 3.253 3.253 4.107 -0.854 RESID 52 (V): C 177.546 177.546 178.288 -0.742 RESID 52 (V): CA 67.725 67.725 66.389 1.336 RESID 52 (V): CB 31.073 31.073 31.636 -0.563 RESID 52 (V): H 8.268 8.268 8.327 -0.059 RESID 53 (M): N 114.767 114.767 117.090 -2.323 RESID 53 (M): HA 4.191 4.191 4.091 0.100 RESID 53 (M): C 178.640 178.640 177.067 1.573 RESID 53 (M): CA 57.503 57.503 58.830 -1.327 RESID 53 (M): CB 32.543 32.543 32.107 0.436 RESID 53 (M): H 8.221 8.221 8.217 0.004 RESID 54 (H): N 118.978 118.978 121.359 -2.381 RESID 54 (H): HA 4.140 4.140 4.181 -0.041 RESID 54 (H): C 178.531 178.531 176.996 1.535 RESID 54 (H): CA 59.967 59.967 59.976 -0.009 RESID 54 (H): CB 30.180 30.180 29.095 1.085 RESID 54 (H): H 8.086 8.086 7.373 0.713 RESID 55 (Y): N 116.937 116.937 117.958 -1.021 RESID 55 (Y): HA 3.865 3.865 3.855 0.010 RESID 55 (Y): C 177.684 177.684 178.498 -0.814 RESID 55 (Y): CA 63.483 63.483 61.086 2.397 RESID 55 (Y): CB 38.826 38.826 37.481 1.345 RESID 55 (Y): H 8.466 8.466 7.573 0.893 RESID 56 (L): N 121.122 121.122 120.559 0.563 RESID 56 (L): C 178.438 178.438 178.953 -0.515 RESID 56 (L): CA 58.625 58.625 57.094 1.531 RESID 56 (L): CB 41.698 41.698 41.507 0.192 RESID 56 (L): H 8.445 8.445 8.458 -0.013 RESID 57 (G): N 105.294 105.294 106.841 -1.547 RESID 57 (G): C 175.796 175.796 175.797 -0.001 RESID 57 (G): CA 46.882 46.882 47.481 -0.599 RESID 57 (G): H 7.630 7.630 8.391 -0.761 RESID 58 (Q): N 119.080 119.080 121.495 -2.415 RESID 58 (Q): HA 3.831 3.831 4.027 -0.196 RESID 58 (Q): C 177.478 177.478 177.855 -0.377 RESID 58 (Q): CA 58.471 58.471 58.329 0.142 RESID 58 (Q): CB 28.358 28.358 28.257 0.101 RESID 58 (Q): H 7.682 7.682 7.900 -0.218 RESID 59 (Y): N 121.140 121.140 122.941 -1.801 RESID 59 (Y): HA 3.809 3.809 4.104 -0.295 RESID 59 (Y): C 176.215 176.215 177.621 -1.406 RESID 59 (Y): CA 62.349 62.349 62.516 -0.167 RESID 59 (Y): CB 38.397 38.397 38.662 -0.265 RESID 59 (Y): H 8.515 8.515 8.094 0.421 RESID 60 (I): N 116.941 116.941 119.428 -2.487 RESID 60 (I): HA 3.282 3.282 3.603 -0.321 RESID 60 (I): C 177.952 177.952 178.289 -0.337 RESID 60 (I): CA 65.516 65.516 65.928 -0.412 RESID 60 (I): CB 38.334 38.334 37.988 0.346 RESID 60 (I): H 7.589 7.589 8.577 -0.988 RESID 61 (M): N 115.944 115.944 118.878 -2.934 RESID 61 (M): HA 4.511 4.511 4.306 0.205 RESID 61 (M): C 180.579 180.579 178.031 2.548 RESID 61 (M): CA 57.598 57.598 58.837 -1.239 RESID 61 (M): CB 31.334 31.334 32.609 -1.275 RESID 61 (M): H 7.736 7.736 7.980 -0.244 RESID 62 (V): N 121.027 121.027 119.521 1.506 RESID 62 (V): HA 3.835 3.835 3.738 0.097 RESID 62 (V): C 178.786 178.786 177.899 0.887 RESID 62 (V): CA 65.635 65.635 65.723 -0.088 RESID 62 (V): CB 31.692 31.692 31.806 -0.114 RESID 62 (V): H 9.046 9.046 8.046 1.000 RESID 63 (K): N 116.925 116.925 117.486 -0.561 RESID 63 (K): HA 4.055 4.055 4.039 0.016 RESID 63 (K): C 174.784 174.784 176.216 -1.432 RESID 63 (K): CA 55.877 55.877 55.978 -0.101 RESID 63 (K): CB 31.179 31.179 31.912 -0.733 RESID 63 (K): H 7.835 7.835 8.133 -0.298 RESID 64 (Q): N 115.390 115.390 112.772 2.618 RESID 64 (Q): HA 3.652 3.652 3.838 -0.186 RESID 64 (Q): C 175.550 175.550 175.312 0.238 RESID 64 (Q): CA 56.698 56.698 56.553 0.145 RESID 64 (Q): CB 26.101 26.101 25.823 0.278 RESID 64 (Q): H 7.664 7.664 8.052 -0.388 RESID 65 (L): N 115.745 115.745 118.814 -3.069 RESID 65 (L): HA 4.443 4.443 4.333 0.110 RESID 65 (L): C 175.979 175.979 175.046 0.933 RESID 65 (L): CA 54.475 54.475 53.634 0.841 RESID 65 (L): CB 41.665 41.665 42.704 -1.039 RESID 65 (L): H 8.060 8.060 7.530 0.530 RESID 66 (Y): N 113.559 113.559 115.677 -2.118 RESID 66 (Y): HA 5.270 5.270 4.835 0.435 RESID 66 (Y): C 174.107 174.107 175.373 -1.266 RESID 66 (Y): CA 54.569 54.569 54.130 0.439 RESID 66 (Y): CB 39.535 39.535 39.143 0.392 RESID 66 (Y): H 6.881 6.881 6.681 0.200 RESID 67 (D): N 122.377 122.377 120.706 1.671 RESID 67 (D): HA 4.428 4.428 4.807 -0.379 RESID 67 (D): C 176.779 176.779 177.153 -0.374 RESID 67 (D): CA 53.867 53.867 54.681 -0.814 RESID 67 (D): CB 43.117 43.117 42.949 0.168 RESID 67 (D): H 8.311 8.311 8.239 0.072 RESID 68 (Q): N 123.286 123.286 123.862 -0.576 RESID 68 (Q): HA 3.891 3.891 4.163 -0.272 RESID 68 (Q): C 177.122 177.122 177.438 -0.316 RESID 68 (Q): CA 58.767 58.767 58.381 0.386 RESID 68 (Q): CB 28.883 28.883 28.585 0.298 RESID 68 (Q): H 8.564 8.564 8.832 -0.268 RESID 69 (Q): N 115.517 115.517 115.469 0.048 RESID 69 (Q): HA 4.338 4.338 4.399 -0.061 RESID 69 (Q): C 176.272 176.272 176.039 0.233 RESID 69 (Q): CA 56.914 56.914 55.968 0.946 RESID 69 (Q): CB 29.828 29.828 30.084 -0.256 RESID 69 (Q): H 8.365 8.365 8.642 -0.277 RESID 70 (E): N 122.421 122.421 118.578 3.843 RESID 70 (E): HA 4.472 4.472 4.671 -0.199 RESID 70 (E): C 175.832 175.832 176.238 -0.406 RESID 70 (E): CA 54.974 54.974 55.617 -0.643 RESID 70 (E): CB 29.537 29.537 30.319 -0.782 RESID 70 (E): H 8.227 8.227 7.495 0.732 RESID 71 (Q): N 119.320 119.320 123.373 -4.053 RESID 71 (Q): HA 4.436 4.436 3.877 0.559 RESID 71 (Q): C 174.308 174.308 176.582 -2.274 RESID 71 (Q): CA 59.391 59.391 58.295 1.096 RESID 71 (Q): CB 28.075 28.075 28.230 -0.155 RESID 71 (Q): H 8.209 8.209 8.875 -0.666 RESID 72 (H): N 109.930 109.930 114.947 -5.017 RESID 72 (H): HA 4.193 4.193 4.406 -0.213 RESID 72 (H): C 173.866 173.866 174.546 -0.680 RESID 72 (H): CA 56.032 56.032 56.605 -0.573 RESID 72 (H): CB 31.037 31.037 29.768 1.269 RESID 72 (H): H 7.392 7.392 8.090 -0.698 RESID 73 (M): N 119.471 119.471 120.879 -1.408 RESID 73 (M): HA 4.592 4.592 4.116 0.476 RESID 73 (M): C 174.242 174.242 173.763 0.479 RESID 73 (M): CA 52.955 52.955 53.813 -0.858 RESID 73 (M): CB 31.351 31.351 33.420 -2.069 RESID 73 (M): H 7.693 7.693 7.583 0.110 RESID 74 (V): N 122.811 122.811 127.452 -4.641 RESID 74 (V): HA 3.925 3.925 4.052 -0.127 RESID 74 (V): C 174.851 174.851 173.967 0.884 RESID 74 (V): CA 61.355 61.355 60.810 0.545 RESID 74 (V): CB 32.479 32.479 32.427 0.052 RESID 74 (V): H 8.444 8.444 8.571 -0.127 RESID 75 (Y): N 125.895 125.895 126.277 -0.382 RESID 75 (Y): HA 4.766 4.766 4.820 -0.054 RESID 75 (Y): C 174.923 174.923 176.074 -1.151 RESID 75 (Y): CA 57.567 57.567 58.234 -0.667 RESID 75 (Y): CB 38.494 38.494 40.279 -1.785 RESID 75 (Y): H 8.253 8.253 8.463 -0.210 RESID 76 (C): N 116.829 116.829 118.053 -1.224 RESID 76 (C): HA 4.748 4.748 4.708 0.040 RESID 76 (C): C 174.231 174.231 174.408 -0.177 RESID 76 (C): CA 55.950 55.950 58.501 -2.551 RESID 76 (C): CB 29.488 29.488 30.785 -1.297 RESID 76 (C): H 8.269 8.269 8.988 -0.719 RESID 77 (G): N 111.816 111.816 109.130 2.686 RESID 77 (G): C 174.662 174.662 175.383 -0.721 RESID 77 (G): CA 47.002 47.002 46.775 0.227 RESID 77 (G): H 8.506 8.506 8.452 0.054 RESID 78 (G): N 113.070 113.070 114.254 -1.184 RESID 78 (G): C 172.811 172.811 174.069 -1.258 RESID 78 (G): CA 45.562 45.562 44.829 0.733 RESID 78 (G): H 8.893 8.893 8.646 0.247 RESID 79 (D): N 119.638 119.638 120.370 -0.732 RESID 79 (D): HA 4.889 4.889 4.869 0.020 RESID 79 (D): C 176.302 176.302 177.400 -1.098 RESID 79 (D): CA 52.930 52.930 53.252 -0.322 RESID 79 (D): CB 47.082 47.082 43.063 4.019 RESID 79 (D): H 7.797 7.797 7.951 -0.154 RESID 80 (L): N 128.693 128.693 124.084 4.609 RESID 80 (L): HA 4.074 4.074 4.110 -0.036 RESID 80 (L): C 179.059 179.059 178.995 0.064 RESID 80 (L): CA 58.408 58.408 57.302 1.106 RESID 80 (L): CB 42.289 42.289 42.253 0.036 RESID 80 (L): H 8.587 8.587 8.859 -0.272 RESID 81 (L): N 118.808 118.808 120.224 -1.416 RESID 81 (L): HA 3.871 3.871 4.029 -0.158 RESID 81 (L): C 178.542 178.542 178.129 0.413 RESID 81 (L): CA 58.456 58.456 57.615 0.841 RESID 81 (L): CB 42.517 42.517 41.550 0.967 RESID 81 (L): H 9.987 9.987 9.293 0.694 RESID 82 (G): N 105.718 105.718 106.615 -0.897 RESID 82 (G): C 176.907 176.907 175.900 1.007 RESID 82 (G): CA 47.887 47.887 47.220 0.667 RESID 82 (G): H 7.572 7.572 7.906 -0.334 RESID 83 (E): N 121.784 121.784 122.620 -0.836 RESID 83 (E): HA 3.988 3.988 4.096 -0.108 RESID 83 (E): C 179.215 179.215 178.638 0.577 RESID 83 (E): CA 58.838 58.838 58.735 0.103 RESID 83 (E): CB 29.385 29.385 29.491 -0.106 RESID 83 (E): H 7.531 7.531 7.920 -0.389 RESID 84 (L): N 118.571 118.571 119.797 -1.226 RESID 84 (L): HA 4.035 4.035 4.109 -0.074 RESID 84 (L): C 178.842 178.842 178.112 0.730 RESID 84 (L): CA 57.207 57.207 57.396 -0.189 RESID 84 (L): CB 42.255 42.255 42.154 0.101 RESID 84 (L): H 7.726 7.726 7.764 -0.038 RESID 85 (L): N 115.231 115.231 114.491 0.740 RESID 85 (L): HA 3.819 3.819 4.189 -0.370 RESID 85 (L): C 177.773 177.773 177.506 0.267 RESID 85 (L): CA 55.997 55.997 54.983 1.014 RESID 85 (L): CB 43.697 43.697 42.486 1.211 RESID 85 (L): H 8.098 8.098 8.072 0.026 RESID 86 (G): N 107.700 107.700 106.155 1.545 RESID 86 (G): C 174.143 174.143 174.003 0.140 RESID 86 (G): CA 46.221 46.221 45.434 0.787 RESID 86 (G): H 7.993 7.993 8.130 -0.137 RESID 87 (R): N 113.457 113.457 116.830 -3.373 RESID 87 (R): HA 4.655 4.655 4.707 -0.052 RESID 87 (R): C 174.720 174.720 174.642 0.078 RESID 87 (R): CA 54.040 54.040 53.784 0.256 RESID 87 (R): CB 34.139 34.139 31.909 2.230 RESID 87 (R): H 7.420 7.420 7.515 -0.095 RESID 88 (Q): N 116.390 116.390 119.893 -3.503 RESID 88 (Q): HA 4.074 4.074 4.548 -0.474 RESID 88 (Q): C 175.946 175.946 174.702 1.244 RESID 88 (Q): CA 56.932 56.932 56.633 0.299 RESID 88 (Q): CB 29.695 29.695 29.048 0.647 RESID 88 (Q): H 8.680 8.680 8.836 -0.156 RESID 89 (S): N 110.868 110.868 111.498 -0.630 RESID 89 (S): HA 5.434 5.434 5.489 -0.055 RESID 89 (S): C 173.062 173.062 173.077 -0.015 RESID 89 (S): CA 56.819 56.819 56.704 0.115 RESID 89 (S): CB 66.322 66.322 66.187 0.135 RESID 89 (S): H 7.643 7.643 7.487 0.156 RESID 90 (F): N 115.543 115.543 116.719 -1.176 RESID 90 (F): HA 4.696 4.696 5.119 -0.423 RESID 90 (F): C 170.352 170.352 172.809 -2.457 RESID 90 (F): CA 57.382 57.382 56.585 0.797 RESID 90 (F): CB 40.007 40.007 41.600 -1.593 RESID 90 (F): H 8.563 8.563 8.616 -0.053 RESID 91 (S): N 113.760 113.760 113.127 0.633 RESID 91 (S): HA 5.360 5.360 4.933 0.427 RESID 91 (S): CA 54.621 54.621 56.187 -1.566 RESID 91 (S): CB 65.235 65.235 66.853 -1.618 RESID 91 (S): H 8.971 8.971 8.167 0.804 RESID 92 (V): HA 3.897 3.897 3.934 -0.037 RESID 92 (V): CA 64.112 64.112 65.132 -1.020 RESID 92 (V): CB 31.017 31.017 31.620 -0.603 RESID 93 (K): N 116.633 116.633 119.405 -2.772 RESID 93 (K): HA 3.965 3.965 4.393 -0.428 RESID 93 (K): C 177.088 177.088 176.346 0.742 RESID 93 (K): CA 57.231 57.231 57.033 0.198 RESID 93 (K): CB 32.007 32.007 33.288 -1.281 RESID 93 (K): H 8.072 8.072 7.778 0.294 RESID 94 (D): N 115.257 115.257 118.631 -3.374 RESID 94 (D): HA 4.975 4.975 5.163 -0.188 RESID 94 (D): CA 51.255 51.255 51.014 0.241 RESID 94 (D): CB 41.242 41.242 41.254 -0.012 RESID 94 (D): H 7.449 7.449 7.989 -0.540 RESID 95 (P): HA 4.427 4.427 4.744 -0.317 RESID 95 (P): CA 63.352 63.352 63.719 -0.367 RESID 95 (P): CB 32.055 32.055 32.913 -0.858 RESID 96 (S): N 118.817 118.817 117.196 1.621 RESID 96 (S): HA 4.222 4.222 4.299 -0.077 RESID 96 (S): CA 64.292 64.292 63.791 0.501 RESID 96 (S): CB 61.726 61.726 61.066 0.660 RESID 96 (S): H 8.060 8.060 8.760 -0.700 RESID 97 (P): HA 4.351 4.351 4.184 0.167 RESID 97 (P): CA 65.764 65.764 65.637 0.127 RESID 97 (P): CB 31.316 31.316 31.399 -0.083 RESID 98 (L): N 117.964 117.964 119.278 -1.314 RESID 98 (L): HA 3.628 3.628 3.861 -0.233 RESID 98 (L): CA 57.147 57.147 57.604 -0.457 RESID 98 (L): CB 41.472 41.472 41.751 -0.279 RESID 98 (L): H 7.127 7.127 7.819 -0.692 RESID 99 (Y): N 118.182 118.182 117.459 0.723 RESID 99 (Y): HA 4.160 4.160 4.095 0.065 RESID 99 (Y): C 178.914 178.914 178.168 0.746 RESID 99 (Y): CA 60.912 60.912 61.954 -1.042 RESID 99 (Y): CB 36.928 36.928 37.702 -0.774 RESID 99 (Y): H 7.594 7.594 7.442 0.152 RESID 100 (D): N 119.704 119.704 119.953 -0.249 RESID 100 (D): HA 4.322 4.322 4.314 0.008 RESID 100 (D): C 177.737 177.737 178.324 -0.587 RESID 100 (D): CA 57.639 57.639 57.413 0.226 RESID 100 (D): CB 40.893 40.893 40.848 0.045 RESID 100 (D): H 8.262 8.262 8.642 -0.380 RESID 101 (M): N 118.844 118.844 119.482 -0.638 RESID 101 (M): HA 3.974 3.974 4.106 -0.132 RESID 101 (M): C 180.080 180.080 177.367 2.713 RESID 101 (M): CA 59.109 59.109 58.831 0.278 RESID 101 (M): CB 31.566 31.566 32.733 -1.167 RESID 101 (M): H 7.276 7.276 7.764 -0.488 RESID 102 (L): N 121.869 121.869 114.754 7.115 RESID 102 (L): HA 3.702 3.702 4.388 -0.686 RESID 102 (L): C 178.566 178.566 178.535 0.031 RESID 102 (L): CA 58.646 58.646 57.224 1.421 RESID 102 (L): CB 41.243 41.243 41.415 -0.172 RESID 102 (L): H 8.497 8.497 7.950 0.547 RESID 103 (R): N 117.292 117.292 119.238 -1.946 RESID 103 (R): HA 3.960 3.960 4.135 -0.175 RESID 103 (R): C 178.818 178.818 178.171 0.647 RESID 103 (R): CA 59.269 59.269 58.188 1.081 RESID 103 (R): CB 30.031 30.031 29.755 0.276 RESID 103 (R): H 7.902 7.902 8.470 -0.568 RESID 104 (K): N 114.385 114.385 117.734 -3.349 RESID 104 (K): HA 4.230 4.230 4.130 0.100 RESID 104 (K): C 177.556 177.556 177.523 0.033 RESID 104 (K): CA 57.648 57.648 58.276 -0.628 RESID 104 (K): CB 34.160 34.160 32.128 2.032 RESID 104 (K): H 7.176 7.176 7.617 -0.441 RESID 105 (N): N 114.310 114.310 117.784 -3.474 RESID 105 (N): HA 4.748 4.748 4.703 0.045 RESID 105 (N): C 172.822 172.822 175.742 -2.920 RESID 105 (N): CA 54.721 54.721 54.515 0.206 RESID 105 (N): CB 42.360 42.360 40.343 2.017 RESID 105 (N): H 7.669 7.669 7.819 -0.150 RESID 106 (L): N 118.690 118.690 119.491 -0.801 RESID 106 (L): HA 4.740 4.740 4.664 0.076 RESID 106 (L): C 175.658 175.658 176.169 -0.511 RESID 106 (L): CA 54.270 54.270 54.605 -0.335 RESID 106 (L): CB 43.390 43.390 43.470 -0.080 RESID 106 (L): H 7.464 7.464 7.780 -0.316 RESID 107 (V): N 122.918 122.918 121.692 1.226 RESID 107 (V): HA 4.195 4.195 4.107 0.088 RESID 107 (V): C 176.054 176.054 176.063 -0.009 RESID 107 (V): CA 62.107 62.107 63.613 -1.506 RESID 107 (V): CB 33.327 33.327 30.267 3.060 RESID 107 (V): H 8.201 8.201 8.305 -0.104 RESID 108 (T): N 121.137 121.137 122.813 -1.676 RESID 108 (T): HA 4.333 4.333 4.590 -0.257 RESID 108 (T): C 174.216 174.216 173.272 0.944 RESID 108 (T): CA 62.534 62.534 61.510 1.024 RESID 108 (T): CB 69.689 69.689 70.198 -0.508 RESID 108 (T): H 8.532 8.532 8.219 0.313 RESID 109 (L): N 125.668 125.668 122.267 3.401 RESID 109 (L): HA 4.356 4.356 4.894 -0.538 RESID 109 (L): C 176.523 176.523 175.572 0.951 RESID 109 (L): CA 54.909 54.909 54.159 0.750 RESID 109 (L): CB 42.289 42.289 43.129 -0.840 RESID 109 (L): H 8.322 8.322 8.385 -0.063 RESID 110 (A): N 125.196 125.196 123.204 1.992 RESID 110 (A): HA 4.365 4.365 4.552 -0.187 RESID 110 (A): C 176.847 176.847 175.545 1.302 RESID 110 (A): CA 52.445 52.445 51.518 0.927 RESID 110 (A): CB 19.617 19.617 20.342 -0.725 RESID 110 (A): H 8.265 8.265 8.107 0.158 N HA C CA CB H RESID 25 (N): 0.974 0.071 0.234 -0.127 1.614 -0.179 RESID 26 (Q): 2.682 0.014 0.138 2.072 0.704 0.490 RESID 27 (V): -4.735 0.325 -1.949 -1.786 2.968 1.366 RESID 28 (R): 1.326 1.062 ----- -1.594 0.163 0.559 RESID 29 (P): ----- 0.275 ----- -0.414 -1.462 ----- RESID 30 (K): 1.583 -0.056 -0.829 2.032 -0.029 0.291 RESID 31 (L): -2.862 -0.012 ----- 0.785 -0.078 -0.301 RESID 32 (P): ----- -0.109 ----- 0.920 0.199 ----- RESID 33 (L): -4.433 -0.296 -0.922 -0.401 -0.384 -0.934 RESID 34 (L): 0.892 -0.405 -0.354 -0.185 -0.227 -0.167 RESID 35 (K): -2.641 -0.223 1.672 1.081 0.497 0.217 RESID 36 (I): -0.730 -0.566 -1.308 -0.178 -0.216 -0.483 RESID 37 (L): -1.600 -0.557 0.895 1.534 -1.587 0.098 RESID 38 (H): -1.160 0.385 2.080 -1.389 0.756 0.627 RESID 39 (A): 1.887 0.053 1.014 0.391 -0.477 -0.361 RESID 40 (A): -0.428 -0.081 -0.925 1.151 1.421 0.151 RESID 41 (G): -2.991 ----- 0.089 -0.860 ----- -0.347 RESID 42 (A): 1.407 -0.361 0.116 1.091 -0.719 -0.112 RESID 43 (Q): -0.192 -0.547 -0.615 0.300 2.459 0.276 RESID 44 (G): -4.140 ----- 0.634 -1.474 ----- -0.130 RESID 45 (E): -6.374 0.910 -1.314 2.000 2.357 0.094 RESID 46 (M): -7.061 0.640 0.198 -1.474 4.151 -0.210 RESID 47 (F): 4.281 0.200 1.861 1.884 7.467 0.672 RESID 48 (T): -3.561 0.310 0.262 -1.724 1.500 0.693 RESID 49 (V): -0.173 -0.237 0.095 0.414 -0.179 0.000 RESID 50 (K): 1.379 -0.118 1.284 1.054 0.894 -0.466 RESID 51 (E): -0.227 -0.039 -0.237 1.246 1.510 0.156 RESID 52 (V): 1.996 -0.854 -0.742 1.336 -0.563 -0.059 RESID 53 (M): -2.323 0.100 1.573 -1.327 0.436 0.004 RESID 54 (H): -2.381 -0.041 1.535 -0.009 1.085 0.713 RESID 55 (Y): -1.021 0.010 -0.814 2.397 1.345 0.893 RESID 56 (L): 0.563 ----- -0.515 1.531 0.192 -0.013 RESID 57 (G): -1.547 ----- -0.001 -0.599 ----- -0.761 RESID 58 (Q): -2.415 -0.196 -0.377 0.142 0.101 -0.218 RESID 59 (Y): -1.801 -0.295 -1.406 -0.167 -0.265 0.421 RESID 60 (I): -2.487 -0.321 -0.337 -0.412 0.346 -0.988 RESID 61 (M): -2.934 0.205 2.548 -1.239 -1.275 -0.244 RESID 62 (V): 1.506 0.097 0.887 -0.088 -0.114 1.000 RESID 63 (K): -0.561 0.016 -1.432 -0.101 -0.733 -0.298 RESID 64 (Q): 2.618 -0.186 0.238 0.145 0.278 -0.388 RESID 65 (L): -3.069 0.110 0.933 0.841 -1.039 0.530 RESID 66 (Y): -2.118 0.435 -1.266 0.439 0.392 0.200 RESID 67 (D): 1.671 -0.379 -0.374 -0.814 0.168 0.072 RESID 68 (Q): -0.576 -0.272 -0.316 0.386 0.298 -0.268 RESID 69 (Q): 0.048 -0.061 0.233 0.946 -0.256 -0.277 RESID 70 (E): 3.843 -0.199 -0.406 -0.643 -0.782 0.732 RESID 71 (Q): -4.053 0.559 -2.274 1.096 -0.155 -0.666 RESID 72 (H): -5.017 -0.213 -0.680 -0.573 1.269 -0.698 RESID 73 (M): -1.408 0.476 0.479 -0.858 -2.069 0.110 RESID 74 (V): -4.641 -0.127 0.884 0.545 0.052 -0.127 RESID 75 (Y): -0.382 -0.054 -1.151 -0.667 -1.785 -0.210 RESID 76 (C): -1.224 0.040 -0.177 -2.551 -1.297 -0.719 RESID 77 (G): 2.686 ----- -0.721 0.227 ----- 0.054 RESID 78 (G): -1.184 ----- -1.258 0.733 ----- 0.247 RESID 79 (D): -0.732 0.020 -1.098 -0.322 4.019 -0.154 RESID 80 (L): 4.609 -0.036 0.064 1.106 0.036 -0.272 RESID 81 (L): -1.416 -0.158 0.413 0.841 0.967 0.694 RESID 82 (G): -0.897 ----- 1.007 0.667 ----- -0.334 RESID 83 (E): -0.836 -0.108 0.577 0.103 -0.106 -0.389 RESID 84 (L): -1.226 -0.074 0.730 -0.189 0.101 -0.038 RESID 85 (L): 0.740 -0.370 0.267 1.014 1.211 0.026 RESID 86 (G): 1.545 ----- 0.140 0.787 ----- -0.137 RESID 87 (R): -3.373 -0.052 0.078 0.256 2.230 -0.095 RESID 88 (Q): -3.503 -0.474 1.244 0.299 0.647 -0.156 RESID 89 (S): -0.630 -0.055 -0.015 0.115 0.135 0.156 RESID 90 (F): -1.176 -0.423 -2.457 0.797 -1.593 -0.053 RESID 91 (S): 0.633 0.427 ----- -1.566 -1.618 0.804 RESID 92 (V): ----- -0.037 ----- -1.020 -0.603 ----- RESID 93 (K): -2.772 -0.428 0.742 0.198 -1.281 0.294 RESID 94 (D): -3.374 -0.188 ----- 0.241 -0.012 -0.540 RESID 95 (P): ----- -0.317 ----- -0.367 -0.858 ----- RESID 96 (S): 1.621 -0.077 ----- 0.501 0.660 -0.700 RESID 97 (P): ----- 0.167 ----- 0.127 -0.083 ----- RESID 98 (L): -1.314 -0.233 ----- -0.457 -0.279 -0.692 RESID 99 (Y): 0.723 0.065 0.746 -1.042 -0.774 0.152 RESID 100 (D): -0.249 0.008 -0.587 0.226 0.045 -0.380 RESID 101 (M): -0.638 -0.132 2.713 0.278 -1.167 -0.488 RESID 102 (L): 7.115 -0.686 0.031 1.421 -0.172 0.547 RESID 103 (R): -1.946 -0.175 0.647 1.081 0.276 -0.568 RESID 104 (K): -3.349 0.100 0.033 -0.628 2.032 -0.441 RESID 105 (N): -3.474 0.045 -2.920 0.206 2.017 -0.150 RESID 106 (L): -0.801 0.076 -0.511 -0.335 -0.080 -0.316 RESID 107 (V): 1.226 0.088 -0.009 -1.506 3.060 -0.104 RESID 108 (T): -1.676 -0.257 0.944 1.024 -0.508 0.313 RESID 109 (L): 3.401 -0.538 0.951 0.750 -0.840 -0.063 RESID 110 (A): 1.992 -0.187 1.302 0.927 -0.725 0.158 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 82 Average Difference: 0.763 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 93 Average Difference: 0.003 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 76 Average Difference: -0.020 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 87 Average Difference: -0.160 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.511 ppm Count: 80 Average Difference: -0.319 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 82 Average Difference: 0.026 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 24 (I): N 120.769 120.769 118.820 1.949 RESID 24 (I): HA 4.149 4.149 4.506 -0.357 RESID 24 (I): C 175.650 175.650 175.240 0.410 RESID 24 (I): CA 61.085 61.085 59.819 1.266 RESID 24 (I): CB 38.887 38.887 39.962 -1.075 RESID 24 (I): H 8.127 8.127 8.090 0.037 RESID 25 (N): N 121.926 121.926 120.528 1.398 RESID 25 (N): HA 4.717 4.717 4.772 -0.055 RESID 25 (N): C 174.775 174.775 174.513 0.262 RESID 25 (N): CA 53.316 53.316 53.269 0.048 RESID 25 (N): CB 39.252 39.252 38.276 0.976 RESID 25 (N): H 8.441 8.441 8.726 -0.285 RESID 26 (Q): N 118.882 118.882 117.546 1.336 RESID 26 (Q): HA 4.569 4.569 4.572 -0.003 RESID 26 (Q): C 175.291 175.291 174.771 0.520 RESID 26 (Q): CA 55.531 55.531 53.525 2.006 RESID 26 (Q): CB 31.943 31.943 30.984 0.959 RESID 26 (Q): H 8.206 8.206 7.525 0.681 RESID 27 (V): N 114.037 114.037 119.522 -5.485 RESID 27 (V): HA 4.849 4.849 4.251 0.598 RESID 27 (V): C 173.900 173.900 175.224 -1.324 RESID 27 (V): CA 58.943 58.943 61.058 -2.115 RESID 27 (V): CB 35.761 35.761 32.936 2.825 RESID 27 (V): H 9.411 9.411 8.043 1.368 RESID 28 (R): N 121.820 121.820 120.928 0.892 RESID 28 (R): HA 5.453 5.453 4.426 1.027 RESID 28 (R): CA 52.421 52.421 54.665 -2.244 RESID 28 (R): CB 33.438 33.438 33.526 -0.088 RESID 28 (R): H 8.904 8.904 8.319 0.585 RESID 29 (P): HA 4.996 4.996 4.611 0.385 RESID 29 (P): CA 61.767 61.767 61.492 0.275 RESID 29 (P): CB 32.078 32.078 33.686 -1.608 RESID 30 (K): N 121.343 121.343 119.863 1.480 RESID 30 (K): HA 4.202 4.202 4.296 -0.094 RESID 30 (K): C 177.557 177.557 178.599 -1.042 RESID 30 (K): CA 57.645 57.645 55.415 2.230 RESID 30 (K): CB 33.858 33.858 33.687 0.171 RESID 30 (K): H 8.479 8.479 8.429 0.050 RESID 31 (L): N 121.732 121.732 123.768 -2.036 RESID 31 (L): HA 4.066 4.066 4.066 0.000 RESID 31 (L): CA 59.993 59.993 59.551 0.442 RESID 31 (L): CB 39.677 39.677 39.704 -0.027 RESID 31 (L): H 8.621 8.621 8.881 -0.260 RESID 32 (P): HA 4.135 4.135 4.252 -0.117 RESID 32 (P): CA 66.355 66.355 65.539 0.816 RESID 32 (P): CB 31.303 31.303 31.300 0.003 RESID 33 (L): N 113.389 113.389 116.366 -2.977 RESID 33 (L): HA 3.982 3.982 4.314 -0.332 RESID 33 (L): C 177.726 177.726 178.375 -0.649 RESID 33 (L): CA 55.985 55.985 56.293 -0.308 RESID 33 (L): CB 41.687 41.687 42.058 -0.371 RESID 33 (L): H 6.601 6.601 7.587 -0.986 RESID 34 (L): N 121.911 121.911 121.269 0.642 RESID 34 (L): HA 3.399 3.399 3.899 -0.500 RESID 34 (L): C 177.467 177.467 177.931 -0.464 RESID 34 (L): CA 58.071 58.071 58.479 -0.408 RESID 34 (L): CB 41.726 41.726 42.004 -0.278 RESID 34 (L): H 8.414 8.414 8.542 -0.128 RESID 35 (K): N 115.046 115.046 117.995 -2.949 RESID 35 (K): HA 3.807 3.807 4.003 -0.196 RESID 35 (K): C 180.207 180.207 178.547 1.660 RESID 35 (K): CA 59.830 59.830 59.057 0.773 RESID 35 (K): CB 32.193 32.193 31.630 0.563 RESID 35 (K): H 7.981 7.981 7.934 0.047 RESID 36 (I): N 120.133 120.133 120.334 -0.201 RESID 36 (I): HA 3.315 3.315 3.871 -0.556 RESID 36 (I): C 176.418 176.418 178.054 -1.636 RESID 36 (I): CA 64.315 64.315 64.629 -0.314 RESID 36 (I): CB 37.373 37.373 37.679 -0.306 RESID 36 (I): H 6.749 6.749 7.293 -0.544 RESID 37 (L): N 116.871 116.871 118.428 -1.557 RESID 37 (L): HA 3.535 3.535 3.991 -0.456 RESID 37 (L): C 180.263 180.263 179.313 0.950 RESID 37 (L): CA 58.102 58.102 57.786 0.316 RESID 37 (L): CB 38.981 38.981 41.755 -2.774 RESID 37 (L): H 7.643 7.643 7.504 0.139 RESID 38 (H): N 117.736 117.736 118.919 -1.183 RESID 38 (H): HA 4.662 4.662 4.315 0.347 RESID 38 (H): C 179.936 179.936 177.810 2.126 RESID 38 (H): CA 57.124 57.124 59.001 -1.877 RESID 38 (H): CB 30.617 30.617 29.923 0.694 RESID 38 (H): H 8.939 8.939 8.662 0.277 RESID 39 (A): N 124.182 124.182 122.426 1.756 RESID 39 (A): HA 4.254 4.254 4.208 0.046 RESID 39 (A): C 178.764 178.764 177.753 1.011 RESID 39 (A): CA 54.902 54.902 54.533 0.369 RESID 39 (A): CB 17.989 17.989 18.491 -0.502 RESID 39 (A): H 7.960 7.960 8.321 -0.361 RESID 40 (A): N 118.208 118.208 118.861 -0.653 RESID 40 (A): HA 4.422 4.422 4.486 -0.064 RESID 40 (A): C 176.261 176.261 176.995 -0.734 RESID 40 (A): CA 51.956 51.956 50.780 1.176 RESID 40 (A): CB 20.906 20.906 19.264 1.642 RESID 40 (A): H 7.652 7.652 7.453 0.199 RESID 41 (G): N 104.057 104.057 106.890 -2.833 RESID 41 (G): C 174.412 174.412 174.423 -0.011 RESID 41 (G): CA 44.740 44.740 45.444 -0.704 RESID 41 (G): H 7.687 7.687 8.001 -0.314 RESID 42 (A): N 123.727 123.727 122.043 1.684 RESID 42 (A): HA 3.637 3.637 3.650 -0.013 RESID 42 (A): C 175.956 175.956 176.146 -0.190 RESID 42 (A): CA 52.536 52.536 51.325 1.211 RESID 42 (A): CB 19.127 19.127 19.739 -0.612 RESID 42 (A): H 7.569 7.569 7.797 -0.228 RESID 43 (Q): N 117.659 117.659 117.964 -0.305 RESID 43 (Q): HA 4.379 4.379 4.466 -0.087 RESID 43 (Q): C 175.528 175.528 176.283 -0.755 RESID 43 (Q): CA 54.500 54.500 54.755 -0.255 RESID 43 (Q): CB 31.835 31.835 29.204 2.631 RESID 43 (Q): H 8.537 8.537 8.260 0.277 RESID 44 (G): N 108.246 108.246 110.864 -2.618 RESID 44 (G): C 174.073 174.073 173.609 0.464 RESID 44 (G): CA 44.500 44.500 45.900 -1.400 RESID 44 (G): H 8.545 8.545 8.570 -0.025 RESID 45 (E): N 114.649 114.649 121.475 -6.826 RESID 45 (E): HA 4.610 4.610 3.903 0.707 RESID 45 (E): C 174.007 174.007 175.485 -1.478 RESID 45 (E): CA 56.851 56.851 54.784 2.067 RESID 45 (E): CB 32.797 32.797 30.217 2.580 RESID 45 (E): H 8.309 8.309 8.280 0.029 RESID 46 (M): N 115.512 115.512 122.578 -7.066 RESID 46 (M): HA 5.060 5.060 4.410 0.650 RESID 46 (M): C 174.637 174.637 174.424 0.213 RESID 46 (M): CA 54.012 54.012 55.503 -1.491 RESID 46 (M): CB 35.618 35.618 31.489 4.128 RESID 46 (M): H 6.881 6.881 6.886 -0.005 RESID 47 (F): N 119.006 119.006 114.427 4.579 RESID 47 (F): HA 5.102 5.102 4.886 0.216 RESID 47 (F): C 175.742 175.742 173.772 1.970 RESID 47 (F): CA 57.167 57.167 55.417 1.750 RESID 47 (F): CB 46.737 46.737 39.291 7.446 RESID 47 (F): H 8.618 8.618 7.973 0.645 RESID 48 (T): N 110.826 110.826 115.205 -4.379 RESID 48 (T): HA 4.979 4.979 4.543 0.436 RESID 48 (T): C 176.666 176.666 176.076 0.590 RESID 48 (T): CA 60.870 60.870 61.829 -0.959 RESID 48 (T): CB 70.941 70.941 69.750 1.191 RESID 48 (T): H 9.140 9.140 8.396 0.744 RESID 49 (V): N 121.955 121.955 121.985 -0.030 RESID 49 (V): HA 3.386 3.386 3.628 -0.242 RESID 49 (V): C 177.726 177.726 177.658 0.068 RESID 49 (V): CA 68.091 68.091 67.386 0.705 RESID 49 (V): CB 31.332 31.332 31.619 -0.287 RESID 49 (V): H 9.104 9.104 8.961 0.143 RESID 50 (K): N 118.624 118.624 115.600 3.024 RESID 50 (K): HA 3.952 3.952 4.035 -0.083 RESID 50 (K): C 180.060 180.060 178.099 1.961 RESID 50 (K): CA 60.196 60.196 59.035 1.161 RESID 50 (K): CB 32.557 32.557 31.389 1.168 RESID 50 (K): H 8.168 8.168 8.463 -0.295 RESID 51 (E): N 119.782 119.782 119.969 -0.187 RESID 51 (E): HA 4.038 4.038 4.094 -0.056 RESID 51 (E): C 178.583 178.583 178.788 -0.205 RESID 51 (E): CA 59.622 59.622 58.303 1.319 RESID 51 (E): CB 31.206 31.206 29.721 1.484 RESID 51 (E): H 7.884 7.884 7.738 0.146 RESID 52 (V): N 119.239 119.239 117.246 1.993 RESID 52 (V): HA 3.253 3.253 4.128 -0.875 RESID 52 (V): C 177.546 177.546 178.275 -0.729 RESID 52 (V): CA 67.725 67.725 66.346 1.379 RESID 52 (V): CB 31.073 31.073 31.658 -0.585 RESID 52 (V): H 8.268 8.268 8.322 -0.054 RESID 53 (M): N 114.767 114.767 117.179 -2.412 RESID 53 (M): HA 4.191 4.191 4.074 0.117 RESID 53 (M): C 178.640 178.640 177.012 1.628 RESID 53 (M): CA 57.503 57.503 58.748 -1.245 RESID 53 (M): CB 32.543 32.543 32.114 0.429 RESID 53 (M): H 8.221 8.221 8.230 -0.009 RESID 54 (H): N 118.978 118.978 121.448 -2.470 RESID 54 (H): HA 4.140 4.140 4.160 -0.020 RESID 54 (H): C 178.531 178.531 176.940 1.591 RESID 54 (H): CA 59.967 59.967 60.006 -0.039 RESID 54 (H): CB 30.180 30.180 29.053 1.127 RESID 54 (H): H 8.086 8.086 7.382 0.704 RESID 55 (Y): N 116.937 116.937 118.269 -1.332 RESID 55 (Y): HA 3.865 3.865 3.868 -0.003 RESID 55 (Y): C 177.684 177.684 178.549 -0.865 RESID 55 (Y): CA 63.483 63.483 61.143 2.340 RESID 55 (Y): CB 38.826 38.826 37.433 1.393 RESID 55 (Y): H 8.466 8.466 7.429 1.037 RESID 56 (L): N 121.122 121.122 120.277 0.845 RESID 56 (L): C 178.438 178.438 179.091 -0.653 RESID 56 (L): CA 58.625 58.625 57.979 0.646 RESID 56 (L): CB 41.698 41.698 41.681 0.017 RESID 56 (L): H 8.445 8.445 8.483 -0.038 RESID 57 (G): N 105.294 105.294 106.457 -1.163 RESID 57 (G): C 175.796 175.796 175.815 -0.019 RESID 57 (G): CA 46.882 46.882 47.468 -0.586 RESID 57 (G): H 7.630 7.630 8.336 -0.706 RESID 58 (Q): N 119.080 119.080 121.590 -2.510 RESID 58 (Q): HA 3.831 3.831 4.047 -0.216 RESID 58 (Q): C 177.478 177.478 177.886 -0.408 RESID 58 (Q): CA 58.471 58.471 58.363 0.108 RESID 58 (Q): CB 28.358 28.358 28.294 0.064 RESID 58 (Q): H 7.682 7.682 7.977 -0.295 RESID 59 (Y): N 121.140 121.140 122.921 -1.781 RESID 59 (Y): HA 3.809 3.809 4.124 -0.315 RESID 59 (Y): C 176.215 176.215 177.610 -1.395 RESID 59 (Y): CA 62.349 62.349 62.467 -0.118 RESID 59 (Y): CB 38.397 38.397 38.673 -0.277 RESID 59 (Y): H 8.515 8.515 8.291 0.224 RESID 60 (I): N 116.941 116.941 119.579 -2.638 RESID 60 (I): HA 3.282 3.282 3.675 -0.393 RESID 60 (I): C 177.952 177.952 178.330 -0.378 RESID 60 (I): CA 65.516 65.516 65.808 -0.292 RESID 60 (I): CB 38.334 38.334 38.001 0.333 RESID 60 (I): H 7.589 7.589 8.627 -1.038 RESID 61 (M): N 115.944 115.944 119.008 -3.064 RESID 61 (M): HA 4.511 4.511 4.436 0.075 RESID 61 (M): C 180.579 180.579 178.029 2.550 RESID 61 (M): CA 57.598 57.598 57.747 -0.149 RESID 61 (M): CB 31.334 31.334 32.120 -0.786 RESID 61 (M): H 7.736 7.736 8.054 -0.318 RESID 62 (V): N 121.027 121.027 119.335 1.692 RESID 62 (V): HA 3.835 3.835 3.664 0.171 RESID 62 (V): C 178.786 178.786 177.915 0.871 RESID 62 (V): CA 65.635 65.635 65.556 0.079 RESID 62 (V): CB 31.692 31.692 31.819 -0.127 RESID 62 (V): H 9.046 9.046 8.238 0.808 RESID 63 (K): N 116.925 116.925 117.427 -0.502 RESID 63 (K): HA 4.055 4.055 4.033 0.022 RESID 63 (K): C 174.784 174.784 176.098 -1.314 RESID 63 (K): CA 55.877 55.877 55.749 0.128 RESID 63 (K): CB 31.179 31.179 31.847 -0.668 RESID 63 (K): H 7.835 7.835 8.216 -0.381 RESID 64 (Q): N 115.390 115.390 112.892 2.498 RESID 64 (Q): HA 3.652 3.652 3.778 -0.126 RESID 64 (Q): C 175.550 175.550 175.337 0.213 RESID 64 (Q): CA 56.698 56.698 56.548 0.150 RESID 64 (Q): CB 26.101 26.101 25.767 0.334 RESID 64 (Q): H 7.664 7.664 7.971 -0.307 RESID 65 (L): N 115.745 115.745 118.811 -3.066 RESID 65 (L): HA 4.443 4.443 4.333 0.110 RESID 65 (L): C 175.979 175.979 175.075 0.904 RESID 65 (L): CA 54.475 54.475 53.541 0.934 RESID 65 (L): CB 41.665 41.665 42.705 -1.040 RESID 65 (L): H 8.060 8.060 7.387 0.673 RESID 66 (Y): N 113.559 113.559 115.930 -2.371 RESID 66 (Y): HA 5.270 5.270 4.875 0.395 RESID 66 (Y): C 174.107 174.107 175.415 -1.308 RESID 66 (Y): CA 54.569 54.569 54.360 0.209 RESID 66 (Y): CB 39.535 39.535 39.091 0.444 RESID 66 (Y): H 6.881 6.881 6.717 0.164 RESID 67 (D): N 122.377 122.377 121.361 1.016 RESID 67 (D): HA 4.428 4.428 4.675 -0.247 RESID 67 (D): C 176.779 176.779 177.749 -0.970 RESID 67 (D): CA 53.867 53.867 54.915 -1.048 RESID 67 (D): CB 43.117 43.117 42.415 0.702 RESID 67 (D): H 8.311 8.311 8.154 0.157 RESID 68 (Q): N 123.286 123.286 125.094 -1.808 RESID 68 (Q): HA 3.891 3.891 4.148 -0.257 RESID 68 (Q): C 177.122 177.122 177.408 -0.286 RESID 68 (Q): CA 58.767 58.767 58.856 -0.089 RESID 68 (Q): CB 28.883 28.883 28.742 0.141 RESID 68 (Q): H 8.564 8.564 8.860 -0.296 RESID 69 (Q): N 115.517 115.517 115.906 -0.389 RESID 69 (Q): HA 4.338 4.338 4.342 -0.004 RESID 69 (Q): C 176.272 176.272 175.721 0.551 RESID 69 (Q): CA 56.914 56.914 56.167 0.747 RESID 69 (Q): CB 29.828 29.828 29.358 0.470 RESID 69 (Q): H 8.365 8.365 8.443 -0.078 RESID 70 (E): N 122.421 122.421 118.059 4.362 RESID 70 (E): HA 4.472 4.472 4.711 -0.239 RESID 70 (E): C 175.832 175.832 176.184 -0.352 RESID 70 (E): CA 54.974 54.974 55.544 -0.570 RESID 70 (E): CB 29.537 29.537 29.941 -0.404 RESID 70 (E): H 8.227 8.227 7.568 0.659 RESID 71 (Q): N 119.320 119.320 123.227 -3.907 RESID 71 (Q): HA 4.436 4.436 3.922 0.514 RESID 71 (Q): C 174.308 174.308 176.595 -2.287 RESID 71 (Q): CA 59.391 59.391 58.388 1.003 RESID 71 (Q): CB 28.075 28.075 28.170 -0.095 RESID 71 (Q): H 8.209 8.209 8.929 -0.720 RESID 72 (H): N 109.930 109.930 115.601 -5.671 RESID 72 (H): HA 4.193 4.193 4.383 -0.190 RESID 72 (H): C 173.866 173.866 174.581 -0.715 RESID 72 (H): CA 56.032 56.032 57.162 -1.130 RESID 72 (H): CB 31.037 31.037 29.864 1.173 RESID 72 (H): H 7.392 7.392 8.097 -0.705 RESID 73 (M): N 119.471 119.471 119.726 -0.255 RESID 73 (M): HA 4.592 4.592 4.186 0.406 RESID 73 (M): C 174.242 174.242 173.960 0.282 RESID 73 (M): CA 52.955 52.955 53.897 -0.942 RESID 73 (M): CB 31.351 31.351 34.122 -2.771 RESID 73 (M): H 7.693 7.693 7.588 0.105 RESID 74 (V): N 122.811 122.811 126.297 -3.486 RESID 74 (V): HA 3.925 3.925 4.118 -0.193 RESID 74 (V): C 174.851 174.851 173.560 1.291 RESID 74 (V): CA 61.355 61.355 60.518 0.837 RESID 74 (V): CB 32.479 32.479 33.232 -0.753 RESID 74 (V): H 8.444 8.444 8.597 -0.153 RESID 75 (Y): N 125.895 125.895 124.887 1.008 RESID 75 (Y): HA 4.766 4.766 4.955 -0.189 RESID 75 (Y): C 174.923 174.923 175.434 -0.511 RESID 75 (Y): CA 57.567 57.567 57.245 0.322 RESID 75 (Y): CB 38.494 38.494 41.658 -3.164 RESID 75 (Y): H 8.253 8.253 8.490 -0.237 RESID 76 (C): N 116.829 116.829 117.908 -1.079 RESID 76 (C): HA 4.748 4.748 4.737 0.011 RESID 76 (C): C 174.231 174.231 174.870 -0.639 RESID 76 (C): CA 55.950 55.950 57.845 -1.895 RESID 76 (C): CB 29.488 29.488 30.337 -0.848 RESID 76 (C): H 8.269 8.269 9.136 -0.867 RESID 77 (G): N 111.816 111.816 109.317 2.499 RESID 77 (G): C 174.662 174.662 175.441 -0.779 RESID 77 (G): CA 47.002 47.002 46.389 0.613 RESID 77 (G): H 8.506 8.506 8.278 0.228 RESID 78 (G): N 113.070 113.070 116.381 -3.311 RESID 78 (G): C 172.811 172.811 174.079 -1.268 RESID 78 (G): CA 45.562 45.562 45.297 0.265 RESID 78 (G): H 8.893 8.893 9.142 -0.249 RESID 79 (D): N 119.638 119.638 119.786 -0.148 RESID 79 (D): HA 4.889 4.889 4.899 -0.010 RESID 79 (D): C 176.302 176.302 177.204 -0.902 RESID 79 (D): CA 52.930 52.930 53.131 -0.201 RESID 79 (D): CB 47.082 47.082 42.913 4.169 RESID 79 (D): H 7.797 7.797 7.731 0.066 RESID 80 (L): N 128.693 128.693 124.912 3.781 RESID 80 (L): HA 4.074 4.074 4.150 -0.076 RESID 80 (L): C 179.059 179.059 178.711 0.348 RESID 80 (L): CA 58.408 58.408 58.082 0.326 RESID 80 (L): CB 42.289 42.289 41.965 0.324 RESID 80 (L): H 8.587 8.587 8.989 -0.403 RESID 81 (L): N 118.808 118.808 120.564 -1.756 RESID 81 (L): HA 3.871 3.871 3.950 -0.079 RESID 81 (L): C 178.542 178.542 178.196 0.346 RESID 81 (L): CA 58.456 58.456 57.889 0.567 RESID 81 (L): CB 42.517 42.517 41.611 0.906 RESID 81 (L): H 9.987 9.987 9.186 0.801 RESID 82 (G): N 105.718 105.718 106.417 -0.699 RESID 82 (G): C 176.907 176.907 175.895 1.012 RESID 82 (G): CA 47.887 47.887 47.190 0.697 RESID 82 (G): H 7.572 7.572 7.898 -0.326 RESID 83 (E): N 121.784 121.784 122.307 -0.523 RESID 83 (E): HA 3.988 3.988 4.139 -0.151 RESID 83 (E): C 179.215 179.215 178.576 0.639 RESID 83 (E): CA 58.838 58.838 58.460 0.378 RESID 83 (E): CB 29.385 29.385 29.366 0.019 RESID 83 (E): H 7.531 7.531 7.988 -0.457 RESID 84 (L): N 118.571 118.571 119.749 -1.178 RESID 84 (L): HA 4.035 4.035 4.076 -0.041 RESID 84 (L): C 178.842 178.842 177.800 1.042 RESID 84 (L): CA 57.207 57.207 56.921 0.286 RESID 84 (L): CB 42.255 42.255 42.184 0.071 RESID 84 (L): H 7.726 7.726 7.861 -0.135 RESID 85 (L): N 115.231 115.231 114.651 0.580 RESID 85 (L): HA 3.819 3.819 4.231 -0.412 RESID 85 (L): C 177.773 177.773 177.356 0.417 RESID 85 (L): CA 55.997 55.997 54.794 1.203 RESID 85 (L): CB 43.697 43.697 42.742 0.955 RESID 85 (L): H 8.098 8.098 7.895 0.203 RESID 86 (G): N 107.700 107.700 105.871 1.829 RESID 86 (G): C 174.143 174.143 174.472 -0.329 RESID 86 (G): CA 46.221 46.221 45.417 0.804 RESID 86 (G): H 7.993 7.993 8.038 -0.045 RESID 87 (R): N 113.457 113.457 118.586 -5.129 RESID 87 (R): HA 4.655 4.655 4.618 0.037 RESID 87 (R): C 174.720 174.720 175.346 -0.626 RESID 87 (R): CA 54.040 54.040 54.236 -0.196 RESID 87 (R): CB 34.139 34.139 32.747 1.392 RESID 87 (R): H 7.420 7.420 7.626 -0.206 RESID 88 (Q): N 116.390 116.390 120.867 -4.477 RESID 88 (Q): HA 4.074 4.074 4.377 -0.303 RESID 88 (Q): C 175.946 175.946 174.528 1.418 RESID 88 (Q): CA 56.932 56.932 56.650 0.282 RESID 88 (Q): CB 29.695 29.695 29.399 0.295 RESID 88 (Q): H 8.680 8.680 8.762 -0.082 RESID 89 (S): N 110.868 110.868 112.009 -1.141 RESID 89 (S): HA 5.434 5.434 5.223 0.211 RESID 89 (S): C 173.062 173.062 172.940 0.122 RESID 89 (S): CA 56.819 56.819 57.205 -0.386 RESID 89 (S): CB 66.322 66.322 66.061 0.261 RESID 89 (S): H 7.643 7.643 7.554 0.089 RESID 90 (F): N 115.543 115.543 114.759 0.784 RESID 90 (F): HA 4.696 4.696 4.950 -0.254 RESID 90 (F): C 170.352 170.352 172.637 -2.285 RESID 90 (F): CA 57.382 57.382 57.092 0.290 RESID 90 (F): CB 40.007 40.007 40.352 -0.345 RESID 90 (F): H 8.563 8.563 8.142 0.421 RESID 91 (S): N 113.760 113.760 113.706 0.054 RESID 91 (S): HA 5.360 5.360 5.118 0.242 RESID 91 (S): CA 54.621 54.621 56.425 -1.804 RESID 91 (S): CB 65.235 65.235 67.177 -1.942 RESID 91 (S): H 8.971 8.971 8.204 0.767 RESID 92 (V): HA 3.897 3.897 4.170 -0.273 RESID 92 (V): CA 64.112 64.112 64.424 -0.312 RESID 92 (V): CB 31.017 31.017 31.835 -0.818 RESID 93 (K): N 116.633 116.633 119.890 -3.257 RESID 93 (K): HA 3.965 3.965 4.364 -0.399 RESID 93 (K): C 177.088 177.088 176.513 0.575 RESID 93 (K): CA 57.231 57.231 57.376 -0.145 RESID 93 (K): CB 32.007 32.007 33.545 -1.538 RESID 93 (K): H 8.072 8.072 7.876 0.196 RESID 94 (D): N 115.257 115.257 119.008 -3.751 RESID 94 (D): HA 4.975 4.975 5.177 -0.202 RESID 94 (D): CA 51.255 51.255 51.164 0.091 RESID 94 (D): CB 41.242 41.242 41.515 -0.273 RESID 94 (D): H 7.449 7.449 8.039 -0.590 RESID 95 (P): HA 4.427 4.427 4.671 -0.244 RESID 95 (P): CA 63.352 63.352 63.605 -0.253 RESID 95 (P): CB 32.055 32.055 32.644 -0.589 RESID 96 (S): N 118.817 118.817 117.152 1.665 RESID 96 (S): HA 4.222 4.222 4.333 -0.111 RESID 96 (S): CA 64.292 64.292 63.678 0.614 RESID 96 (S): CB 61.726 61.726 61.224 0.502 RESID 96 (S): H 8.060 8.060 8.483 -0.423 RESID 97 (P): HA 4.351 4.351 4.205 0.146 RESID 97 (P): CA 65.764 65.764 65.543 0.221 RESID 97 (P): CB 31.316 31.316 31.434 -0.118 RESID 98 (L): N 117.964 117.964 119.025 -1.061 RESID 98 (L): HA 3.628 3.628 3.861 -0.233 RESID 98 (L): CA 57.147 57.147 57.519 -0.372 RESID 98 (L): CB 41.472 41.472 41.726 -0.254 RESID 98 (L): H 7.127 7.127 7.723 -0.596 RESID 99 (Y): N 118.182 118.182 117.392 0.790 RESID 99 (Y): HA 4.160 4.160 4.105 0.055 RESID 99 (Y): C 178.914 178.914 178.264 0.650 RESID 99 (Y): CA 60.912 60.912 61.841 -0.929 RESID 99 (Y): CB 36.928 36.928 37.753 -0.825 RESID 99 (Y): H 7.594 7.594 7.423 0.171 RESID 100 (D): N 119.704 119.704 119.678 0.026 RESID 100 (D): HA 4.322 4.322 4.371 -0.049 RESID 100 (D): C 177.737 177.737 178.396 -0.659 RESID 100 (D): CA 57.639 57.639 57.083 0.556 RESID 100 (D): CB 40.893 40.893 40.864 0.029 RESID 100 (D): H 8.262 8.262 8.652 -0.390 RESID 101 (M): N 118.844 118.844 119.534 -0.690 RESID 101 (M): HA 3.974 3.974 4.183 -0.209 RESID 101 (M): C 180.080 180.080 177.088 2.992 RESID 101 (M): CA 59.109 59.109 58.678 0.431 RESID 101 (M): CB 31.566 31.566 32.842 -1.276 RESID 101 (M): H 7.276 7.276 7.483 -0.207 RESID 102 (L): N 121.869 121.869 113.050 8.819 RESID 102 (L): HA 3.702 3.702 4.776 -1.074 RESID 102 (L): C 178.566 178.566 178.433 0.133 RESID 102 (L): CA 58.646 58.646 55.430 3.216 RESID 102 (L): CB 41.243 41.243 41.644 -0.401 RESID 102 (L): H 8.497 8.497 7.841 0.656 RESID 103 (R): N 117.292 117.292 119.814 -2.522 RESID 103 (R): HA 3.960 3.960 4.406 -0.446 RESID 103 (R): C 178.818 178.818 177.765 1.053 RESID 103 (R): CA 59.269 59.269 57.858 1.411 RESID 103 (R): CB 30.031 30.031 29.254 0.777 RESID 103 (R): H 7.902 7.902 8.597 -0.695 RESID 104 (K): N 114.385 114.385 118.554 -4.169 RESID 104 (K): HA 4.230 4.230 4.136 0.094 RESID 104 (K): C 177.556 177.556 177.618 -0.062 RESID 104 (K): CA 57.648 57.648 58.354 -0.706 RESID 104 (K): CB 34.160 34.160 32.431 1.729 RESID 104 (K): H 7.176 7.176 8.162 -0.986 RESID 105 (N): N 114.310 114.310 115.903 -1.593 RESID 105 (N): HA 4.748 4.748 4.726 0.022 RESID 105 (N): C 172.822 172.822 174.755 -1.933 RESID 105 (N): CA 54.721 54.721 54.751 -0.030 RESID 105 (N): CB 42.360 42.360 40.121 2.239 RESID 105 (N): H 7.669 7.669 7.850 -0.181 RESID 106 (L): N 118.690 118.690 117.490 1.200 RESID 106 (L): HA 4.740 4.740 4.783 -0.043 RESID 106 (L): C 175.658 175.658 175.462 0.196 RESID 106 (L): CA 54.270 54.270 53.948 0.322 RESID 106 (L): CB 43.390 43.390 44.996 -1.607 RESID 106 (L): H 7.464 7.464 8.070 -0.606 RESID 107 (V): N 122.918 122.918 122.657 0.261 RESID 107 (V): HA 4.195 4.195 4.113 0.082 RESID 107 (V): C 176.054 176.054 176.470 -0.416 RESID 107 (V): CA 62.107 62.107 63.690 -1.583 RESID 107 (V): CB 33.327 33.327 30.855 2.472 RESID 107 (V): H 8.201 8.201 8.469 -0.268 RESID 108 (T): N 121.137 121.137 121.336 -0.199 RESID 108 (T): HA 4.333 4.333 4.490 -0.157 RESID 108 (T): C 174.216 174.216 173.565 0.651 RESID 108 (T): CA 62.534 62.534 61.504 1.030 RESID 108 (T): CB 69.689 69.689 69.927 -0.238 RESID 108 (T): H 8.532 8.532 8.155 0.377 RESID 109 (L): N 125.668 125.668 122.704 2.964 RESID 109 (L): HA 4.356 4.356 4.559 -0.203 RESID 109 (L): C 176.523 176.523 175.250 1.273 RESID 109 (L): CA 54.909 54.909 54.584 0.325 RESID 109 (L): CB 42.289 42.289 42.535 -0.246 RESID 109 (L): H 8.322 8.322 8.345 -0.023 RESID 110 (A): N 125.196 125.196 122.134 3.062 RESID 110 (A): HA 4.365 4.365 3.587 0.778 RESID 110 (A): C 176.847 176.847 175.639 1.208 RESID 110 (A): CA 52.445 52.445 51.124 1.321 RESID 110 (A): CB 19.617 19.617 20.302 -0.685 RESID 110 (A): H 8.265 8.265 7.953 0.312 N HA C CA CB H RESID 25 (N): 1.398 -0.055 0.262 0.048 0.976 -0.285 RESID 26 (Q): 1.336 -0.003 0.520 2.006 0.959 0.681 RESID 27 (V): -5.485 0.598 -1.324 -2.115 2.825 1.368 RESID 28 (R): 0.892 1.027 ----- -2.244 -0.088 0.585 RESID 29 (P): ----- 0.385 ----- 0.275 -1.608 ----- RESID 30 (K): 1.480 -0.094 -1.042 2.230 0.171 0.050 RESID 31 (L): -2.036 0.000 ----- 0.442 -0.027 -0.260 RESID 32 (P): ----- -0.117 ----- 0.816 0.003 ----- RESID 33 (L): -2.977 -0.332 -0.649 -0.308 -0.371 -0.986 RESID 34 (L): 0.642 -0.500 -0.464 -0.408 -0.278 -0.128 RESID 35 (K): -2.949 -0.196 1.660 0.773 0.563 0.047 RESID 36 (I): -0.201 -0.556 -1.636 -0.314 -0.306 -0.544 RESID 37 (L): -1.557 -0.456 0.950 0.316 -2.774 0.139 RESID 38 (H): -1.183 0.347 2.126 -1.877 0.694 0.277 RESID 39 (A): 1.756 0.046 1.011 0.369 -0.502 -0.361 RESID 40 (A): -0.653 -0.064 -0.734 1.176 1.642 0.199 RESID 41 (G): -2.833 ----- -0.011 -0.704 ----- -0.314 RESID 42 (A): 1.684 -0.013 -0.190 1.211 -0.612 -0.228 RESID 43 (Q): -0.305 -0.087 -0.755 -0.255 2.631 0.277 RESID 44 (G): -2.618 ----- 0.464 -1.400 ----- -0.025 RESID 45 (E): -6.826 0.707 -1.478 2.067 2.580 0.029 RESID 46 (M): -7.066 0.650 0.213 -1.491 4.128 -0.005 RESID 47 (F): 4.579 0.216 1.970 1.750 7.446 0.645 RESID 48 (T): -4.379 0.436 0.590 -0.959 1.191 0.744 RESID 49 (V): -0.030 -0.242 0.068 0.705 -0.287 0.143 RESID 50 (K): 3.024 -0.083 1.961 1.161 1.168 -0.295 RESID 51 (E): -0.187 -0.056 -0.205 1.319 1.484 0.146 RESID 52 (V): 1.993 -0.875 -0.729 1.379 -0.585 -0.054 RESID 53 (M): -2.412 0.117 1.628 -1.245 0.429 -0.009 RESID 54 (H): -2.470 -0.020 1.591 -0.039 1.127 0.704 RESID 55 (Y): -1.332 -0.003 -0.865 2.340 1.393 1.037 RESID 56 (L): 0.845 ----- -0.653 0.646 0.017 -0.038 RESID 57 (G): -1.163 ----- -0.019 -0.586 ----- -0.706 RESID 58 (Q): -2.510 -0.216 -0.408 0.108 0.064 -0.295 RESID 59 (Y): -1.781 -0.315 -1.395 -0.118 -0.277 0.224 RESID 60 (I): -2.638 -0.393 -0.378 -0.292 0.333 -1.038 RESID 61 (M): -3.064 0.075 2.550 -0.149 -0.786 -0.318 RESID 62 (V): 1.692 0.171 0.871 0.079 -0.127 0.808 RESID 63 (K): -0.502 0.022 -1.314 0.128 -0.668 -0.381 RESID 64 (Q): 2.498 -0.126 0.213 0.150 0.334 -0.307 RESID 65 (L): -3.066 0.110 0.904 0.934 -1.040 0.673 RESID 66 (Y): -2.371 0.395 -1.308 0.209 0.444 0.164 RESID 67 (D): 1.016 -0.247 -0.970 -1.048 0.702 0.157 RESID 68 (Q): -1.808 -0.257 -0.286 -0.089 0.141 -0.296 RESID 69 (Q): -0.389 -0.004 0.551 0.747 0.470 -0.078 RESID 70 (E): 4.362 -0.239 -0.352 -0.570 -0.404 0.659 RESID 71 (Q): -3.907 0.514 -2.287 1.003 -0.095 -0.720 RESID 72 (H): -5.671 -0.190 -0.715 -1.130 1.173 -0.705 RESID 73 (M): -0.255 0.406 0.282 -0.942 -2.771 0.105 RESID 74 (V): -3.486 -0.193 1.291 0.837 -0.753 -0.153 RESID 75 (Y): 1.008 -0.189 -0.511 0.322 -3.164 -0.237 RESID 76 (C): -1.079 0.011 -0.639 -1.895 -0.848 -0.867 RESID 77 (G): 2.499 ----- -0.779 0.613 ----- 0.228 RESID 78 (G): -3.311 ----- -1.268 0.265 ----- -0.249 RESID 79 (D): -0.148 -0.010 -0.902 -0.201 4.169 0.066 RESID 80 (L): 3.781 -0.076 0.348 0.326 0.324 -0.403 RESID 81 (L): -1.756 -0.079 0.346 0.567 0.906 0.801 RESID 82 (G): -0.699 ----- 1.012 0.697 ----- -0.326 RESID 83 (E): -0.523 -0.151 0.639 0.378 0.019 -0.457 RESID 84 (L): -1.178 -0.041 1.042 0.286 0.071 -0.135 RESID 85 (L): 0.580 -0.412 0.417 1.203 0.955 0.203 RESID 86 (G): 1.829 ----- -0.329 0.804 ----- -0.045 RESID 87 (R): -5.129 0.037 -0.626 -0.196 1.392 -0.206 RESID 88 (Q): -4.477 -0.303 1.418 0.282 0.295 -0.082 RESID 89 (S): -1.141 0.211 0.122 -0.386 0.261 0.089 RESID 90 (F): 0.784 -0.254 -2.285 0.290 -0.345 0.421 RESID 91 (S): 0.054 0.242 ----- -1.804 -1.942 0.767 RESID 92 (V): ----- -0.273 ----- -0.312 -0.818 ----- RESID 93 (K): -3.257 -0.399 0.575 -0.145 -1.538 0.196 RESID 94 (D): -3.751 -0.202 ----- 0.091 -0.273 -0.590 RESID 95 (P): ----- -0.244 ----- -0.253 -0.589 ----- RESID 96 (S): 1.665 -0.111 ----- 0.614 0.502 -0.423 RESID 97 (P): ----- 0.146 ----- 0.221 -0.118 ----- RESID 98 (L): -1.061 -0.233 ----- -0.372 -0.254 -0.596 RESID 99 (Y): 0.790 0.055 0.650 -0.929 -0.825 0.171 RESID 100 (D): 0.026 -0.049 -0.659 0.556 0.029 -0.390 RESID 101 (M): -0.690 -0.209 2.992 0.431 -1.276 -0.207 RESID 102 (L): 8.819 -1.074 0.133 3.216 -0.401 0.656 RESID 103 (R): -2.522 -0.446 1.053 1.411 0.777 -0.695 RESID 104 (K): -4.169 0.094 -0.062 -0.706 1.729 -0.986 RESID 105 (N): -1.593 0.022 -1.933 -0.030 2.239 -0.181 RESID 106 (L): 1.200 -0.043 0.196 0.322 -1.607 -0.606 RESID 107 (V): 0.261 0.082 -0.416 -1.583 2.472 -0.268 RESID 108 (T): -0.199 -0.157 0.651 1.030 -0.238 0.377 RESID 109 (L): 2.964 -0.203 1.273 0.325 -0.246 -0.023 RESID 110 (A): 3.062 0.778 1.208 1.321 -0.685 0.312 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 82 Average Difference: 0.687 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 93 Average Difference: -0.002 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 76 Average Difference: -0.073 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 87 Average Difference: -0.172 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 80 Average Difference: -0.258 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 82 Average Difference: 0.028 +/- 0.480 ppm