For BMRB entry 25038: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.576 -0.246 RESID 85 (E): CA 56.443 56.443 55.888 0.555 RESID 85 (E): CB 36.172 36.172 31.188 4.984 RESID 86 (N): N 119.520 119.520 118.177 1.343 RESID 86 (N): HA 4.698 4.698 4.557 0.141 RESID 86 (N): CA 53.187 53.187 52.692 0.495 RESID 86 (N): CB 39.214 39.214 39.715 -0.501 RESID 86 (N): H 8.492 8.492 8.132 0.360 RESID 87 (Y): N 121.070 121.070 118.571 2.499 RESID 87 (Y): HA 4.577 4.577 4.439 0.138 RESID 87 (Y): CA 57.914 57.914 58.887 -0.973 RESID 87 (Y): CB 38.717 38.717 38.747 -0.030 RESID 87 (Y): H 8.173 8.173 8.312 -0.139 RESID 88 (D): N 121.903 121.903 118.379 3.524 RESID 88 (D): HA 4.590 4.590 4.700 -0.110 RESID 88 (D): CA 54.121 54.121 53.117 1.004 RESID 88 (D): CB 41.463 41.463 43.228 -1.765 RESID 88 (D): H 8.205 8.205 7.799 0.406 RESID 89 (D): N 121.760 121.760 121.799 -0.039 RESID 89 (D): HA 4.835 4.835 4.639 0.196 RESID 89 (D): CA 52.104 52.104 53.026 -0.922 RESID 89 (D): CB 41.814 41.814 41.782 0.032 RESID 89 (D): H 8.035 8.035 8.660 -0.625 RESID 90 (P): HA 4.448 4.448 4.330 0.117 RESID 90 (P): CA 63.833 63.833 64.226 -0.393 RESID 90 (P): CB 32.184 32.184 32.209 -0.025 RESID 91 (H): N 117.637 117.637 111.488 6.149 RESID 91 (H): HA 4.682 4.682 4.793 -0.111 RESID 91 (H): CA 56.221 56.221 55.560 0.661 RESID 91 (H): CB 29.264 29.264 30.246 -0.982 RESID 91 (H): H 8.467 8.467 7.765 0.702 RESID 92 (K): N 121.067 121.067 122.728 -1.661 RESID 92 (K): HA 4.418 4.418 4.607 -0.189 RESID 92 (K): CA 56.110 56.110 56.424 -0.314 RESID 92 (K): CB 33.133 33.133 33.728 -0.595 RESID 92 (K): H 7.923 7.923 8.088 -0.165 RESID 93 (T): N 119.990 119.990 112.655 7.335 RESID 93 (T): HA 4.541 4.541 4.585 -0.044 RESID 93 (T): CA 60.550 60.550 59.523 1.027 RESID 93 (T): CB 70.341 70.341 70.588 -0.247 RESID 93 (T): H 8.105 8.105 8.285 -0.180 RESID 94 (P): HA 4.284 4.284 4.380 -0.096 RESID 94 (P): CA 62.477 62.477 63.176 -0.699 RESID 94 (P): CB 32.245 32.245 31.925 0.320 RESID 95 (A): N 121.588 121.588 121.255 0.333 RESID 95 (A): HA 1.942 1.942 3.169 -1.227 RESID 95 (A): CA 52.176 52.176 52.259 -0.083 RESID 95 (A): CB 19.077 19.077 17.008 2.069 RESID 95 (A): H 7.689 7.689 7.666 0.023 RESID 96 (S): N 115.382 115.382 114.154 1.228 RESID 96 (S): HA 4.972 4.972 4.538 0.434 RESID 96 (S): CA 53.248 53.248 56.763 -3.515 RESID 96 (S): CB 67.028 67.028 63.950 3.078 RESID 96 (S): H 6.513 6.513 8.062 -1.549 RESID 97 (P): HA 4.618 4.618 4.576 0.042 RESID 97 (P): CA 64.555 64.555 63.833 0.722 RESID 97 (P): CB 32.140 32.140 31.961 0.179 RESID 98 (V): N 119.140 119.140 117.562 1.578 RESID 98 (V): HA 5.052 5.052 5.285 -0.233 RESID 98 (V): CA 60.937 60.937 60.589 0.348 RESID 98 (V): CB 31.783 31.783 34.780 -2.997 RESID 98 (V): H 8.573 8.573 7.643 0.930 RESID 99 (V): N 120.615 120.615 117.752 2.863 RESID 99 (V): HA 4.972 4.972 4.868 0.104 RESID 99 (V): CA 59.440 59.440 59.468 -0.028 RESID 99 (V): CB 33.979 33.979 35.500 -1.521 RESID 99 (V): H 9.500 9.500 8.961 0.539 RESID 100 (H): N 125.469 125.469 123.659 1.810 RESID 100 (H): HA 5.324 5.324 5.275 0.049 RESID 100 (H): CA 54.340 54.340 54.036 0.304 RESID 100 (H): CB 34.115 34.115 32.934 1.181 RESID 100 (H): H 9.477 9.477 9.127 0.350 RESID 101 (I): N 128.404 128.404 124.573 3.831 RESID 101 (I): HA 5.213 5.213 4.840 0.373 RESID 101 (I): CA 59.309 59.309 59.016 0.293 RESID 101 (I): CB 38.955 38.955 38.929 0.026 RESID 101 (I): H 9.384 9.384 8.532 0.852 RESID 102 (R): N 123.920 123.920 121.646 2.274 RESID 102 (R): HA 5.130 5.130 4.746 0.384 RESID 102 (R): CA 54.218 54.218 54.561 -0.343 RESID 102 (R): CB 34.282 34.282 34.127 0.155 RESID 102 (R): H 8.972 8.972 9.041 -0.069 RESID 103 (G): N 108.133 108.133 108.207 -0.074 RESID 103 (G): CA 45.876 45.876 45.254 0.622 RESID 103 (G): H 9.082 9.082 8.774 0.308 RESID 104 (L): N 116.963 116.963 119.795 -2.832 RESID 104 (L): HA 4.256 4.256 4.247 0.009 RESID 104 (L): CA 54.576 54.576 54.852 -0.276 RESID 104 (L): CB 42.832 42.832 42.393 0.439 RESID 104 (L): H 7.352 7.352 7.240 0.112 RESID 105 (I): N 115.391 115.391 115.876 -0.485 RESID 105 (I): HA 4.291 4.291 3.695 0.596 RESID 105 (I): CA 60.060 60.060 64.212 -4.152 RESID 105 (I): CB 39.592 39.592 38.069 1.523 RESID 105 (I): H 7.619 7.619 8.399 -0.780 RESID 106 (D): N 119.972 119.972 116.130 3.842 RESID 106 (D): HA 4.430 4.430 4.599 -0.169 RESID 106 (D): CA 55.770 55.770 54.280 1.490 RESID 106 (D): CB 41.147 41.147 42.432 -1.286 RESID 106 (D): H 7.998 7.998 8.024 -0.026 RESID 107 (G): N 109.601 109.601 108.486 1.115 RESID 107 (G): CA 45.444 45.444 45.039 0.405 RESID 107 (G): H 8.524 8.524 7.713 0.811 RESID 108 (V): N 120.038 120.038 121.093 -1.055 RESID 108 (V): HA 4.072 4.072 3.930 0.142 RESID 108 (V): CA 63.360 63.360 62.858 0.502 RESID 108 (V): CB 32.128 32.128 32.475 -0.347 RESID 108 (V): H 7.024 7.024 7.866 -0.842 RESID 109 (V): N 119.135 119.135 123.021 -3.886 RESID 109 (V): HA 4.799 4.799 4.405 0.394 RESID 109 (V): CA 59.127 59.127 59.951 -0.824 RESID 109 (V): CB 35.660 35.660 33.420 2.240 RESID 109 (V): H 8.880 8.880 7.965 0.915 RESID 110 (E): N 122.627 122.627 123.569 -0.942 RESID 110 (E): HA 3.607 3.607 3.981 -0.374 RESID 110 (E): CA 61.975 61.975 59.111 2.864 RESID 110 (E): CB 28.929 28.929 29.566 -0.637 RESID 110 (E): H 9.603 9.603 9.051 0.552 RESID 111 (A): N 118.291 118.291 118.014 0.277 RESID 111 (A): HA 4.072 4.072 4.207 -0.135 RESID 111 (A): CA 55.422 55.422 53.581 1.841 RESID 111 (A): CB 18.647 18.647 18.333 0.314 RESID 111 (A): H 8.604 8.604 8.073 0.531 RESID 112 (D): N 115.647 115.647 118.809 -3.162 RESID 112 (D): HA 4.476 4.476 4.714 -0.238 RESID 112 (D): CA 57.490 57.490 55.870 1.620 RESID 112 (D): CB 42.002 42.002 41.919 0.083 RESID 112 (D): H 7.612 7.612 7.896 -0.284 RESID 113 (L): N 120.848 120.848 120.592 0.256 RESID 113 (L): HA 3.996 3.996 4.181 -0.185 RESID 113 (L): CA 57.822 57.822 57.790 0.032 RESID 113 (L): CB 41.117 41.117 42.077 -0.960 RESID 113 (L): H 7.319 7.319 7.415 -0.096 RESID 114 (V): N 118.911 118.911 117.943 0.968 RESID 114 (V): HA 3.368 3.368 3.606 -0.238 RESID 114 (V): CA 66.945 66.945 65.664 1.281 RESID 114 (V): CB 31.915 31.915 31.931 -0.016 RESID 114 (V): H 7.856 7.856 7.338 0.518 RESID 115 (E): N 117.004 117.004 119.214 -2.210 RESID 115 (E): HA 3.976 3.976 4.138 -0.162 RESID 115 (E): CA 59.362 59.362 58.473 0.889 RESID 115 (E): CB 29.691 29.691 29.154 0.537 RESID 115 (E): H 8.067 8.067 8.268 -0.201 RESID 116 (A): N 116.819 116.819 120.069 -3.250 RESID 116 (A): HA 4.478 4.478 4.454 0.024 RESID 116 (A): CA 54.046 54.046 53.163 0.883 RESID 116 (A): CB 21.467 21.467 20.126 1.341 RESID 116 (A): H 7.115 7.115 7.515 -0.400 RESID 117 (L): N 114.158 114.158 117.188 -3.030 RESID 117 (L): HA 5.046 5.046 4.753 0.293 RESID 117 (L): CA 55.269 55.269 54.720 0.549 RESID 117 (L): CB 43.448 43.448 43.386 0.062 RESID 117 (L): H 7.827 7.827 7.566 0.261 RESID 118 (Q): N 118.824 118.824 119.110 -0.286 RESID 118 (Q): HA 4.682 4.682 4.340 0.342 RESID 118 (Q): CA 57.942 57.942 57.539 0.403 RESID 118 (Q): CB 26.773 26.773 28.398 -1.625 RESID 118 (Q): H 8.506 8.506 7.497 1.009 RESID 119 (E): N 117.865 117.865 118.184 -0.319 RESID 119 (E): HA 3.995 3.995 4.040 -0.045 RESID 119 (E): CA 57.622 57.622 57.088 0.534 RESID 119 (E): CB 29.050 29.050 29.136 -0.086 RESID 119 (E): H 7.928 7.928 7.780 0.148 RESID 120 (F): N 118.581 118.581 116.532 2.049 RESID 120 (F): HA 4.529 4.529 4.606 -0.077 RESID 120 (F): CA 59.579 59.579 58.046 1.533 RESID 120 (F): CB 38.359 38.359 40.268 -1.909 RESID 120 (F): H 7.791 7.791 7.507 0.284 RESID 121 (G): N 107.714 107.714 105.018 2.696 RESID 121 (G): CA 44.976 44.976 44.786 0.190 RESID 121 (G): H 7.475 7.475 7.319 0.156 RESID 122 (P): HA 4.595 4.595 4.707 -0.112 RESID 122 (P): CA 63.244 63.244 63.071 0.173 RESID 122 (P): CB 32.142 32.142 32.729 -0.587 RESID 123 (I): N 125.208 125.208 122.687 2.521 RESID 123 (I): HA 3.971 3.971 3.990 -0.019 RESID 123 (I): CA 61.760 61.760 60.186 1.574 RESID 123 (I): CB 40.972 40.972 40.797 0.175 RESID 123 (I): H 8.653 8.653 7.991 0.662 RESID 124 (S): N 122.827 122.827 121.467 1.360 RESID 124 (S): HA 4.651 4.651 4.505 0.146 RESID 124 (S): CA 59.320 59.320 58.691 0.628 RESID 124 (S): CB 64.823 64.823 64.935 -0.112 RESID 124 (S): H 9.281 9.281 8.930 0.351 RESID 125 (Y): N 121.148 121.148 118.188 2.960 RESID 125 (Y): HA 4.610 4.610 4.707 -0.097 RESID 125 (Y): CA 59.112 59.112 58.212 0.900 RESID 125 (Y): CB 42.865 42.865 41.618 1.247 RESID 125 (Y): H 7.947 7.947 7.874 0.073 RESID 126 (V): N 123.893 123.893 122.836 1.057 RESID 126 (V): HA 4.749 4.749 4.625 0.124 RESID 126 (V): CA 60.531 60.531 60.287 0.244 RESID 126 (V): CB 35.693 35.693 35.751 -0.058 RESID 126 (V): H 7.443 7.443 7.264 0.179 RESID 127 (V): N 123.239 123.239 121.647 1.592 RESID 127 (V): HA 4.454 4.454 4.359 0.095 RESID 127 (V): CA 61.115 61.115 59.690 1.425 RESID 127 (V): CB 35.840 35.840 35.504 0.336 RESID 127 (V): H 8.917 8.917 8.622 0.295 RESID 128 (V): N 125.271 125.271 125.582 -0.311 RESID 128 (V): HA 4.261 4.261 4.311 -0.050 RESID 128 (V): CA 61.668 61.668 61.208 0.460 RESID 128 (V): CB 33.172 33.172 35.139 -1.968 RESID 128 (V): H 8.841 8.841 8.385 0.456 RESID 129 (M): N 125.802 125.802 123.389 2.413 RESID 129 (M): CB 32.578 32.578 34.195 -1.617 RESID 129 (M): H 8.705 8.705 8.984 -0.279 RESID 130 (P): HA 4.316 4.316 4.306 0.010 RESID 130 (P): CA 65.571 65.571 64.406 1.165 RESID 130 (P): CB 32.551 32.551 31.636 0.915 RESID 131 (K): HA 4.202 4.202 4.294 -0.092 RESID 131 (K): CA 58.686 58.686 57.670 1.016 RESID 132 (K): N 114.460 114.460 117.745 -3.285 RESID 132 (K): HA 4.503 4.503 4.506 -0.003 RESID 132 (K): CA 54.749 54.749 54.465 0.284 RESID 132 (K): H 7.347 7.347 7.781 -0.434 RESID 133 (R): N 116.946 116.946 118.651 -1.705 RESID 133 (R): HA 3.941 3.941 3.941 -0.000 RESID 133 (R): CA 57.509 57.509 57.120 0.389 RESID 133 (R): CB 27.806 27.806 28.399 -0.593 RESID 133 (R): H 8.089 8.089 8.074 0.015 RESID 134 (Q): N 113.755 113.755 114.895 -1.140 RESID 134 (Q): HA 5.410 5.410 4.988 0.422 RESID 134 (Q): CA 53.558 53.558 54.531 -0.973 RESID 134 (Q): CB 35.763 35.763 34.406 1.357 RESID 134 (Q): H 7.355 7.355 7.649 -0.294 RESID 135 (A): N 119.434 119.434 120.650 -1.216 RESID 135 (A): HA 5.095 5.095 4.725 0.370 RESID 135 (A): CA 51.360 51.360 51.350 0.010 RESID 135 (A): CB 24.882 24.882 22.220 2.662 RESID 135 (A): H 8.985 8.985 8.095 0.890 RESID 136 (L): N 119.835 119.835 119.172 0.663 RESID 136 (L): HA 5.473 5.473 5.404 0.069 RESID 136 (L): CA 53.880 53.880 53.769 0.111 RESID 136 (L): CB 46.228 46.228 47.027 -0.799 RESID 136 (L): H 9.024 9.024 8.765 0.259 RESID 137 (V): N 121.279 121.279 120.261 1.018 RESID 137 (V): HA 4.418 4.418 4.555 -0.137 RESID 137 (V): CA 61.158 61.158 61.022 0.136 RESID 137 (V): CB 34.897 34.897 35.764 -0.867 RESID 137 (V): H 8.870 8.870 8.733 0.137 RESID 138 (E): N 129.089 129.089 126.245 2.844 RESID 138 (E): HA 5.008 5.008 5.179 -0.171 RESID 138 (E): CA 54.460 54.460 54.069 0.391 RESID 138 (E): CB 32.984 32.984 33.139 -0.155 RESID 138 (E): H 9.263 9.263 8.933 0.330 RESID 139 (F): N 129.049 129.049 126.192 2.857 RESID 139 (F): HA 4.613 4.613 4.674 -0.061 RESID 139 (F): CA 60.037 60.037 58.832 1.205 RESID 139 (F): CB 39.579 39.579 40.230 -0.652 RESID 139 (F): H 9.440 9.440 9.407 0.033 RESID 140 (E): N 119.820 119.820 121.619 -1.799 RESID 140 (E): HA 4.042 4.042 4.237 -0.195 RESID 140 (E): CA 59.264 59.264 58.026 1.238 RESID 140 (E): CB 30.871 30.871 30.809 0.062 RESID 140 (E): H 8.695 8.695 8.713 -0.018 RESID 141 (D): N 115.192 115.192 116.888 -1.696 RESID 141 (D): HA 4.955 4.955 4.756 0.199 RESID 141 (D): CA 52.439 52.439 53.208 -0.769 RESID 141 (D): CB 45.696 45.696 43.925 1.771 RESID 141 (D): H 8.577 8.577 7.802 0.775 RESID 142 (V): N 122.159 122.159 123.943 -1.784 RESID 142 (V): HA 3.805 3.805 3.975 -0.170 RESID 142 (V): CA 64.988 64.988 64.269 0.719 RESID 142 (V): CB 32.146 32.146 32.221 -0.075 RESID 142 (V): H 8.570 8.570 8.646 -0.076 RESID 143 (L): N 121.632 121.632 120.214 1.418 RESID 143 (L): HA 4.016 4.016 4.245 -0.229 RESID 143 (L): CA 58.403 58.403 56.374 2.029 RESID 143 (L): CB 41.287 41.287 41.618 -0.331 RESID 143 (L): H 8.495 8.495 8.773 -0.278 RESID 144 (G): N 105.889 105.889 106.141 -0.252 RESID 144 (G): CA 47.195 47.195 46.625 0.570 RESID 144 (G): H 7.701 7.701 7.695 0.006 RESID 145 (A): N 122.148 122.148 121.164 0.984 RESID 145 (A): HA 3.330 3.330 3.429 -0.099 RESID 145 (A): CA 54.949 54.949 53.542 1.407 RESID 145 (A): CB 20.889 20.889 18.659 2.230 RESID 145 (A): H 6.226 6.226 7.272 -1.046 RESID 146 (C): N 116.215 116.215 115.154 1.061 RESID 146 (C): HA 4.660 4.660 4.672 -0.012 RESID 146 (C): CA 61.174 61.174 60.317 0.857 RESID 146 (C): CB 26.955 26.955 26.823 0.132 RESID 146 (C): H 8.716 8.716 7.706 1.010 RESID 147 (N): N 118.561 118.561 117.458 1.103 RESID 147 (N): HA 4.466 4.466 4.666 -0.200 RESID 147 (N): CA 55.710 55.710 53.843 1.867 RESID 147 (N): CB 37.575 37.575 38.929 -1.355 RESID 147 (N): H 8.351 8.351 7.336 1.015 RESID 148 (A): N 123.316 123.316 121.154 2.162 RESID 148 (A): HA 2.352 2.352 2.484 -0.132 RESID 148 (A): CA 54.906 54.906 53.600 1.306 RESID 148 (A): CB 18.140 18.140 18.960 -0.821 RESID 148 (A): H 7.462 7.462 6.895 0.567 RESID 149 (V): N 117.650 117.650 116.950 0.700 RESID 149 (V): HA 3.157 3.157 3.696 -0.539 RESID 149 (V): CA 67.158 67.158 64.130 3.028 RESID 149 (V): CB 31.433 31.433 31.204 0.229 RESID 149 (V): H 8.345 8.345 7.113 1.232 RESID 150 (N): N 117.987 117.987 117.071 0.916 RESID 150 (N): HA 4.518 4.518 4.485 0.033 RESID 150 (N): CA 56.019 56.019 55.120 0.899 RESID 150 (N): CB 41.264 41.264 38.216 3.048 RESID 150 (N): H 8.855 8.855 7.958 0.897 RESID 151 (Y): N 122.624 122.624 118.013 4.611 RESID 151 (Y): HA 4.195 4.195 4.572 -0.377 RESID 151 (Y): CA 62.179 62.179 59.596 2.583 RESID 151 (Y): CB 39.295 39.295 40.082 -0.787 RESID 151 (Y): H 8.000 8.000 7.354 0.646 RESID 152 (A): N 120.330 120.330 121.065 -0.735 RESID 152 (A): HA 4.540 4.540 4.783 -0.243 RESID 152 (A): CA 52.702 52.702 52.686 0.016 RESID 152 (A): CB 18.676 18.676 18.784 -0.108 RESID 152 (A): H 8.070 8.070 7.343 0.727 RESID 153 (A): N 120.188 120.188 119.354 0.834 RESID 153 (A): HA 4.138 4.138 4.300 -0.162 RESID 153 (A): CA 55.003 55.003 53.142 1.861 RESID 153 (A): CB 18.465 18.465 19.179 -0.714 RESID 153 (A): H 7.500 7.500 7.645 -0.145 RESID 154 (D): N 113.070 113.070 116.198 -3.128 RESID 154 (D): HA 4.919 4.919 4.676 0.243 RESID 154 (D): CA 54.040 54.040 54.153 -0.113 RESID 154 (D): H 7.129 7.129 7.850 -0.721 RESID 155 (N): N 117.983 117.983 117.592 0.391 RESID 155 (N): HA 4.778 4.778 4.899 -0.120 RESID 155 (N): CA 52.150 52.150 52.020 0.130 RESID 155 (N): CB 42.477 42.477 40.331 2.146 RESID 155 (N): H 7.713 7.713 7.536 0.177 RESID 156 (Q): N 117.303 117.303 117.969 -0.666 RESID 156 (Q): HA 4.409 4.409 4.277 0.132 RESID 156 (Q): CA 55.410 55.410 55.460 -0.050 RESID 156 (Q): CB 30.636 30.636 30.309 0.327 RESID 156 (Q): H 8.176 8.176 8.310 -0.134 RESID 157 (I): N 125.455 125.455 122.213 3.242 RESID 157 (I): HA 4.413 4.413 4.643 -0.230 RESID 157 (I): CA 61.461 61.461 59.183 2.278 RESID 157 (I): CB 39.105 39.105 41.279 -2.174 RESID 157 (I): H 8.918 8.918 8.480 0.438 RESID 158 (Y): N 126.365 126.365 125.717 0.648 RESID 158 (Y): HA 4.683 4.683 4.831 -0.148 RESID 158 (Y): CA 57.241 57.241 58.848 -1.607 RESID 158 (Y): CB 40.645 40.645 39.880 0.765 RESID 158 (Y): H 8.733 8.733 8.771 -0.038 RESID 159 (I): N 121.220 121.220 119.640 1.580 RESID 159 (I): HA 4.255 4.255 4.341 -0.086 RESID 159 (I): CA 60.130 60.130 61.400 -1.270 RESID 159 (I): CB 38.977 38.977 40.634 -1.657 RESID 159 (I): H 8.852 8.852 8.200 0.652 RESID 160 (A): N 131.890 131.890 120.275 11.615 RESID 160 (A): HA 4.108 4.108 4.643 -0.535 RESID 160 (A): CA 53.085 53.085 51.922 1.163 RESID 160 (A): CB 17.504 17.504 20.019 -2.515 RESID 160 (A): H 9.677 9.677 7.800 1.877 RESID 161 (G): N 101.533 101.533 105.258 -3.725 RESID 161 (G): CA 45.469 45.469 44.983 0.486 RESID 161 (G): H 8.674 8.674 8.197 0.477 RESID 162 (H): N 120.337 120.337 118.169 2.168 RESID 162 (H): HA 5.189 5.189 5.112 0.077 RESID 162 (H): CA 53.969 53.969 53.745 0.224 RESID 162 (H): CB 32.597 32.597 31.106 1.491 RESID 162 (H): H 7.966 7.966 7.892 0.074 RESID 163 (P): HA 4.268 4.268 3.561 0.707 RESID 163 (P): CA 63.310 63.310 62.460 0.850 RESID 163 (P): CB 32.169 32.169 32.041 0.128 RESID 164 (A): N 124.745 124.745 121.963 2.782 RESID 164 (A): HA 4.592 4.592 4.345 0.247 RESID 164 (A): CA 50.294 50.294 50.973 -0.679 RESID 164 (A): CB 22.720 22.720 21.880 0.841 RESID 164 (A): H 8.036 8.036 8.029 0.007 RESID 165 (F): N 118.002 118.002 115.833 2.169 RESID 165 (F): HA 4.960 4.960 4.934 0.026 RESID 165 (F): CA 57.221 57.221 57.300 -0.079 RESID 165 (F): CB 40.963 40.963 43.674 -2.711 RESID 165 (F): H 8.223 8.223 8.763 -0.540 RESID 166 (V): N 121.502 121.502 120.917 0.585 RESID 166 (V): HA 4.895 4.895 5.207 -0.312 RESID 166 (V): CA 60.829 60.829 60.190 0.639 RESID 166 (V): CB 34.855 34.855 35.279 -0.424 RESID 166 (V): H 8.614 8.614 8.654 -0.040 RESID 167 (N): N 121.446 121.446 122.771 -1.325 RESID 167 (N): HA 4.777 4.777 4.728 0.049 RESID 167 (N): CA 51.961 51.961 51.582 0.379 RESID 167 (N): CB 42.575 42.575 41.108 1.467 RESID 167 (N): H 8.360 8.360 8.795 -0.435 RESID 168 (Y): N 120.459 120.459 119.740 0.719 RESID 168 (Y): HA 4.743 4.743 4.656 0.087 RESID 168 (Y): CA 60.088 60.088 59.742 0.346 RESID 168 (Y): CB 39.235 39.235 39.285 -0.050 RESID 168 (Y): H 8.506 8.506 8.284 0.222 RESID 169 (S): N 115.466 115.466 113.140 2.326 RESID 169 (S): HA 4.791 4.791 4.912 -0.121 RESID 169 (S): CA 56.439 56.439 56.737 -0.298 RESID 169 (S): CB 64.082 64.082 65.627 -1.545 RESID 169 (S): H 8.918 8.918 8.590 0.328 RESID 170 (T): HA 4.173 4.173 4.258 -0.085 RESID 170 (T): CA 63.884 63.884 62.807 1.077 RESID 170 (T): CB 69.038 69.038 68.553 0.485 RESID 171 (S): N 119.092 119.092 117.536 1.556 RESID 171 (S): HA 4.522 4.522 4.539 -0.017 RESID 171 (S): CA 58.398 58.398 58.640 -0.242 RESID 171 (S): CB 64.162 64.162 64.178 -0.016 RESID 171 (S): H 8.663 8.663 7.579 1.084 RESID 172 (Q): N 121.211 121.211 118.470 2.741 RESID 172 (Q): HA 4.447 4.447 4.531 -0.084 RESID 172 (Q): CA 55.788 55.788 56.017 -0.229 RESID 172 (Q): CB 29.287 29.287 30.231 -0.944 RESID 172 (Q): H 8.687 8.687 8.696 -0.009 RESID 173 (K): N 116.453 116.453 121.075 -4.622 RESID 173 (K): HA 4.131 4.131 4.737 -0.606 RESID 173 (K): CA 55.751 55.751 55.862 -0.111 RESID 173 (K): CB 35.581 35.581 35.405 0.176 RESID 173 (K): H 7.513 7.513 7.548 -0.035 RESID 174 (I): N 124.969 124.969 125.812 -0.843 RESID 174 (I): HA 3.834 3.834 4.307 -0.473 RESID 174 (I): CA 63.040 63.040 61.264 1.776 RESID 174 (I): CB 38.760 38.760 39.528 -0.768 RESID 174 (I): H 8.701 8.701 9.135 -0.434 RESID 175 (S): N 124.113 124.113 119.600 4.513 RESID 175 (S): H 8.692 8.692 8.487 0.205 RESID 176 (R): N 125.524 125.524 119.702 5.822 RESID 176 (R): HA 4.702 4.702 3.989 0.713 RESID 176 (R): CA 53.538 53.538 55.725 -2.187 RESID 176 (R): CB 30.088 30.088 28.221 1.867 RESID 176 (R): H 8.379 8.379 8.652 -0.273 RESID 177 (P): HA 4.343 4.343 3.488 0.855 RESID 177 (P): CA 63.660 63.660 62.822 0.838 RESID 177 (P): CB 32.134 32.134 31.363 0.771 RESID 178 (G): N 109.773 109.773 111.120 -1.347 RESID 178 (G): CA 45.400 45.400 45.059 0.341 RESID 178 (G): H 8.520 8.520 8.068 0.452 RESID 179 (D): N 120.705 120.705 118.408 2.297 RESID 179 (D): HA 4.664 4.664 4.832 -0.168 RESID 179 (D): CA 54.630 54.630 53.070 1.560 RESID 179 (D): CB 41.275 41.275 43.200 -1.925 RESID 179 (D): H 8.113 8.113 7.563 0.550 RESID 180 (S): N 115.491 115.491 113.490 2.001 RESID 180 (S): HA 4.510 4.510 4.665 -0.155 RESID 180 (S): CA 58.400 58.400 56.666 1.734 RESID 180 (S): CB 64.095 64.095 65.418 -1.323 RESID 180 (S): H 8.278 8.278 8.182 0.096 RESID 181 (D): N 122.472 122.472 120.541 1.931 RESID 181 (D): HA 4.690 4.690 4.617 0.073 RESID 181 (D): CA 54.614 54.614 54.614 -0.000 RESID 181 (D): CB 41.303 41.303 41.121 0.182 RESID 181 (D): H 8.371 8.371 8.568 -0.197 RESID 182 (D): N 121.277 121.277 116.832 4.445 RESID 182 (D): HA 4.661 4.661 4.837 -0.176 RESID 182 (D): CA 54.668 54.668 54.351 0.317 RESID 182 (D): CB 41.275 41.275 42.641 -1.366 RESID 182 (D): H 8.323 8.323 7.542 0.781 RESID 183 (S): N 116.407 116.407 117.716 -1.309 RESID 183 (S): HA 4.426 4.426 4.569 -0.143 RESID 183 (S): CA 59.256 59.256 58.475 0.781 RESID 183 (S): CB 63.865 63.865 64.125 -0.260 RESID 183 (S): H 8.321 8.321 8.646 -0.325 RESID 184 (R): N 122.019 122.019 121.359 0.660 RESID 184 (R): HA 4.420 4.420 4.553 -0.133 RESID 184 (R): CA 56.430 56.430 55.950 0.480 RESID 184 (R): CB 30.629 30.629 32.648 -2.019 RESID 184 (R): H 8.161 8.161 8.008 0.153 RESID 185 (S): N 116.571 116.571 118.867 -2.296 RESID 185 (S): HA 4.527 4.527 4.719 -0.192 RESID 185 (S): CA 58.450 58.450 57.644 0.806 RESID 185 (S): CB 63.868 63.868 64.124 -0.256 RESID 185 (S): H 8.243 8.243 8.578 -0.335 RESID 186 (V): N 120.922 120.922 122.026 -1.104 RESID 186 (V): HA 4.230 4.230 4.389 -0.159 RESID 186 (V): CA 62.440 62.440 61.387 1.053 RESID 186 (V): CB 32.801 32.801 33.393 -0.592 RESID 186 (V): H 8.082 8.082 7.989 0.093 RESID 187 (N): N 122.174 122.174 119.041 3.133 RESID 187 (N): HA 4.864 4.864 4.496 0.368 RESID 187 (N): CA 53.390 53.390 54.658 -1.268 RESID 187 (N): CB 39.361 39.361 37.918 1.443 RESID 187 (N): H 8.431 8.431 9.397 -0.966 N HA C CA CB H RESID 86 (N): 1.343 0.141 ----- 0.495 -0.501 0.360 RESID 87 (Y): 2.499 0.138 ----- -0.973 -0.030 -0.139 RESID 88 (D): 3.524 -0.110 ----- 1.004 -1.765 0.406 RESID 89 (D): -0.039 0.196 ----- -0.922 0.032 -0.625 RESID 90 (P): ----- 0.117 ----- -0.393 -0.025 ----- RESID 91 (H): 6.149 -0.111 ----- 0.661 -0.982 0.702 RESID 92 (K): -1.661 -0.189 ----- -0.314 -0.595 -0.165 RESID 93 (T): 7.335 -0.044 ----- 1.027 -0.247 -0.180 RESID 94 (P): ----- -0.096 ----- -0.699 0.320 ----- RESID 95 (A): 0.333 -1.227 ----- -0.083 2.069 0.023 RESID 96 (S): 1.228 0.434 ----- -3.515 3.078 -1.549 RESID 97 (P): ----- 0.042 ----- 0.722 0.179 ----- RESID 98 (V): 1.578 -0.233 ----- 0.348 -2.997 0.930 RESID 99 (V): 2.863 0.104 ----- -0.028 -1.521 0.539 RESID 100 (H): 1.810 0.049 ----- 0.304 1.181 0.350 RESID 101 (I): 3.831 0.373 ----- 0.293 0.026 0.852 RESID 102 (R): 2.274 0.384 ----- -0.343 0.155 -0.069 RESID 103 (G): -0.074 ----- ----- 0.622 ----- 0.308 RESID 104 (L): -2.832 0.009 ----- -0.276 0.439 0.112 RESID 105 (I): -0.485 0.596 ----- -4.152 1.523 -0.780 RESID 106 (D): 3.842 -0.169 ----- 1.490 -1.286 -0.026 RESID 107 (G): 1.115 ----- ----- 0.405 ----- 0.811 RESID 108 (V): -1.055 0.142 ----- 0.502 -0.347 -0.842 RESID 109 (V): -3.886 0.394 ----- -0.824 2.240 0.915 RESID 110 (E): -0.942 -0.374 ----- 2.864 -0.637 0.552 RESID 111 (A): 0.277 -0.135 ----- 1.841 0.314 0.531 RESID 112 (D): -3.162 -0.238 ----- 1.620 0.083 -0.284 RESID 113 (L): 0.256 -0.185 ----- 0.032 -0.960 -0.096 RESID 114 (V): 0.968 -0.238 ----- 1.281 -0.016 0.518 RESID 115 (E): -2.210 -0.162 ----- 0.889 0.537 -0.201 RESID 116 (A): -3.250 0.024 ----- 0.883 1.341 -0.400 RESID 117 (L): -3.030 0.293 ----- 0.549 0.062 0.261 RESID 118 (Q): -0.286 0.342 ----- 0.403 -1.625 1.009 RESID 119 (E): -0.319 -0.045 ----- 0.534 -0.086 0.148 RESID 120 (F): 2.049 -0.077 ----- 1.533 -1.909 0.284 RESID 121 (G): 2.696 ----- ----- 0.190 ----- 0.156 RESID 122 (P): ----- -0.112 ----- 0.173 -0.587 ----- RESID 123 (I): 2.521 -0.019 ----- 1.574 0.175 0.662 RESID 124 (S): 1.360 0.146 ----- 0.628 -0.112 0.351 RESID 125 (Y): 2.960 -0.097 ----- 0.900 1.247 0.073 RESID 126 (V): 1.057 0.124 ----- 0.244 -0.058 0.179 RESID 127 (V): 1.592 0.095 ----- 1.425 0.336 0.295 RESID 128 (V): -0.311 -0.050 ----- 0.460 -1.968 0.456 RESID 129 (M): 2.413 ----- ----- ----- -1.617 -0.279 RESID 130 (P): ----- 0.010 ----- 1.165 0.915 ----- RESID 131 (K): ----- -0.092 ----- 1.016 ----- ----- RESID 132 (K): -3.285 -0.003 ----- 0.284 ----- -0.434 RESID 133 (R): -1.705 -0.000 ----- 0.389 -0.593 0.015 RESID 134 (Q): -1.140 0.422 ----- -0.973 1.357 -0.294 RESID 135 (A): -1.216 0.370 ----- 0.010 2.662 0.890 RESID 136 (L): 0.663 0.069 ----- 0.111 -0.799 0.259 RESID 137 (V): 1.018 -0.137 ----- 0.136 -0.867 0.137 RESID 138 (E): 2.844 -0.171 ----- 0.391 -0.155 0.330 RESID 139 (F): 2.857 -0.061 ----- 1.205 -0.652 0.033 RESID 140 (E): -1.799 -0.195 ----- 1.238 0.062 -0.018 RESID 141 (D): -1.696 0.199 ----- -0.769 1.771 0.775 RESID 142 (V): -1.784 -0.170 ----- 0.719 -0.075 -0.076 RESID 143 (L): 1.418 -0.229 ----- 2.029 -0.331 -0.278 RESID 144 (G): -0.252 ----- ----- 0.570 ----- 0.006 RESID 145 (A): 0.984 -0.099 ----- 1.407 2.230 -1.046 RESID 146 (C): 1.061 -0.012 ----- 0.857 0.132 1.010 RESID 147 (N): 1.103 -0.200 ----- 1.867 -1.355 1.015 RESID 148 (A): 2.162 -0.132 ----- 1.306 -0.821 0.567 RESID 149 (V): 0.700 -0.539 ----- 3.028 0.229 1.232 RESID 150 (N): 0.916 0.033 ----- 0.899 3.048 0.897 RESID 151 (Y): 4.611 -0.377 ----- 2.583 -0.787 0.646 RESID 152 (A): -0.735 -0.243 ----- 0.016 -0.108 0.727 RESID 153 (A): 0.834 -0.162 ----- 1.861 -0.714 -0.145 RESID 154 (D): -3.128 0.243 ----- -0.113 ----- -0.721 RESID 155 (N): 0.391 -0.120 ----- 0.130 2.146 0.177 RESID 156 (Q): -0.666 0.132 ----- -0.050 0.327 -0.134 RESID 157 (I): 3.242 -0.230 ----- 2.278 -2.174 0.438 RESID 158 (Y): 0.648 -0.148 ----- -1.607 0.765 -0.038 RESID 159 (I): 1.580 -0.086 ----- -1.270 -1.657 0.652 RESID 160 (A): 11.615 -0.535 ----- 1.163 -2.515 1.877 RESID 161 (G): -3.725 ----- ----- 0.486 ----- 0.477 RESID 162 (H): 2.168 0.077 ----- 0.224 1.491 0.074 RESID 163 (P): ----- 0.707 ----- 0.850 0.128 ----- RESID 164 (A): 2.782 0.247 ----- -0.679 0.841 0.007 RESID 165 (F): 2.169 0.026 ----- -0.079 -2.711 -0.540 RESID 166 (V): 0.585 -0.312 ----- 0.639 -0.424 -0.040 RESID 167 (N): -1.325 0.049 ----- 0.379 1.467 -0.435 RESID 168 (Y): 0.719 0.087 ----- 0.346 -0.050 0.222 RESID 169 (S): 2.326 -0.121 ----- -0.298 -1.545 0.328 RESID 170 (T): ----- -0.085 ----- 1.077 0.485 ----- RESID 171 (S): 1.556 -0.017 ----- -0.242 -0.016 1.084 RESID 172 (Q): 2.741 -0.084 ----- -0.229 -0.944 -0.009 RESID 173 (K): -4.622 -0.606 ----- -0.111 0.176 -0.035 RESID 174 (I): -0.843 -0.473 ----- 1.776 -0.768 -0.434 RESID 175 (S): 4.513 ----- ----- ----- ----- 0.205 RESID 176 (R): 5.822 0.713 ----- -2.187 1.867 -0.273 RESID 177 (P): ----- 0.855 ----- 0.838 0.771 ----- RESID 178 (G): -1.347 ----- ----- 0.341 ----- 0.452 RESID 179 (D): 2.297 -0.168 ----- 1.560 -1.925 0.550 RESID 180 (S): 2.001 -0.155 ----- 1.734 -1.323 0.096 RESID 181 (D): 1.931 0.073 ----- -0.000 0.182 -0.197 RESID 182 (D): 4.445 -0.176 ----- 0.317 -1.366 0.781 RESID 183 (S): -1.309 -0.143 ----- 0.781 -0.260 -0.325 RESID 184 (R): 0.660 -0.133 ----- 0.480 -2.019 0.153 RESID 185 (S): -2.296 -0.192 ----- 0.806 -0.256 -0.335 RESID 186 (V): -1.104 -0.159 ----- 1.053 -0.592 0.093 RESID 187 (N): 3.133 0.368 ----- -1.268 1.443 -0.966 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 93 Average Difference: -0.848 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 107 Average Difference: -0.001 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 101 Average Difference: -0.440 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 93 Average Difference: 0.031 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 93 Average Difference: -0.168 +/- 0.546 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.603 -0.273 RESID 85 (E): CA 56.443 56.443 55.315 1.128 RESID 85 (E): CB 36.172 36.172 31.709 4.463 RESID 86 (N): N 119.520 119.520 117.576 1.944 RESID 86 (N): HA 4.698 4.698 4.616 0.082 RESID 86 (N): CA 53.187 53.187 52.480 0.707 RESID 86 (N): CB 39.214 39.214 39.944 -0.730 RESID 86 (N): H 8.492 8.492 8.029 0.463 RESID 87 (Y): N 121.070 121.070 119.262 1.808 RESID 87 (Y): HA 4.577 4.577 4.426 0.151 RESID 87 (Y): CA 57.914 57.914 59.884 -1.970 RESID 87 (Y): CB 38.717 38.717 38.256 0.461 RESID 87 (Y): H 8.173 8.173 8.627 -0.454 RESID 88 (D): N 121.903 121.903 118.591 3.312 RESID 88 (D): HA 4.590 4.590 4.691 -0.101 RESID 88 (D): CA 54.121 54.121 53.629 0.492 RESID 88 (D): CB 41.463 41.463 41.203 0.261 RESID 88 (D): H 8.205 8.205 7.860 0.345 RESID 89 (D): N 121.760 121.760 118.195 3.565 RESID 89 (D): HA 4.835 4.835 4.281 0.554 RESID 89 (D): CA 52.104 52.104 54.609 -2.506 RESID 89 (D): CB 41.814 41.814 39.002 2.812 RESID 89 (D): H 8.035 8.035 7.744 0.291 RESID 90 (P): HA 4.448 4.448 4.282 0.166 RESID 90 (P): CA 63.833 63.833 64.758 -0.925 RESID 90 (P): CB 32.184 32.184 31.994 0.190 RESID 91 (H): N 117.637 117.637 109.754 7.883 RESID 91 (H): HA 4.682 4.682 4.823 -0.141 RESID 91 (H): CA 56.221 56.221 55.104 1.117 RESID 91 (H): CB 29.264 29.264 28.866 0.398 RESID 91 (H): H 8.467 8.467 7.596 0.871 RESID 92 (K): N 121.067 121.067 120.888 0.179 RESID 92 (K): HA 4.418 4.418 4.479 -0.061 RESID 92 (K): CA 56.110 56.110 55.738 0.372 RESID 92 (K): CB 33.133 33.133 33.197 -0.064 RESID 92 (K): H 7.923 7.923 7.577 0.346 RESID 93 (T): N 119.990 119.990 113.292 6.698 RESID 93 (T): HA 4.541 4.541 4.493 0.048 RESID 93 (T): CA 60.550 60.550 60.425 0.125 RESID 93 (T): CB 70.341 70.341 69.159 1.182 RESID 93 (T): H 8.105 8.105 7.599 0.506 RESID 94 (P): HA 4.284 4.284 4.276 0.008 RESID 94 (P): CA 62.477 62.477 63.209 -0.732 RESID 94 (P): CB 32.245 32.245 32.035 0.210 RESID 95 (A): N 121.588 121.588 119.758 1.830 RESID 95 (A): HA 1.942 1.942 3.019 -1.077 RESID 95 (A): CA 52.176 52.176 52.273 -0.097 RESID 95 (A): CB 19.077 19.077 17.038 2.039 RESID 95 (A): H 7.689 7.689 7.708 -0.019 RESID 96 (S): N 115.382 115.382 114.558 0.824 RESID 96 (S): HA 4.972 4.972 4.451 0.521 RESID 96 (S): CA 53.248 53.248 57.275 -4.027 RESID 96 (S): CB 67.028 67.028 63.780 3.248 RESID 96 (S): H 6.513 6.513 8.206 -1.693 RESID 97 (P): HA 4.618 4.618 4.528 0.090 RESID 97 (P): CA 64.555 64.555 63.815 0.740 RESID 97 (P): CB 32.140 32.140 32.039 0.101 RESID 98 (V): N 119.140 119.140 119.420 -0.280 RESID 98 (V): HA 5.052 5.052 5.250 -0.198 RESID 98 (V): CA 60.937 60.937 61.008 -0.071 RESID 98 (V): CB 31.783 31.783 34.976 -3.193 RESID 98 (V): H 8.573 8.573 7.650 0.923 RESID 99 (V): N 120.615 120.615 118.779 1.836 RESID 99 (V): HA 4.972 4.972 4.804 0.168 RESID 99 (V): CA 59.440 59.440 59.776 -0.337 RESID 99 (V): CB 33.979 33.979 35.054 -1.075 RESID 99 (V): H 9.500 9.500 9.056 0.444 RESID 100 (H): N 125.469 125.469 123.808 1.661 RESID 100 (H): HA 5.324 5.324 5.324 -0.000 RESID 100 (H): CA 54.340 54.340 54.115 0.225 RESID 100 (H): CB 34.115 34.115 32.927 1.188 RESID 100 (H): H 9.477 9.477 9.073 0.404 RESID 101 (I): N 128.404 128.404 124.196 4.208 RESID 101 (I): HA 5.213 5.213 4.826 0.387 RESID 101 (I): CA 59.309 59.309 58.976 0.333 RESID 101 (I): CB 38.955 38.955 39.009 -0.054 RESID 101 (I): H 9.384 9.384 8.350 1.034 RESID 102 (R): N 123.920 123.920 121.724 2.196 RESID 102 (R): HA 5.130 5.130 4.778 0.352 RESID 102 (R): CA 54.218 54.218 54.517 -0.299 RESID 102 (R): CB 34.282 34.282 34.068 0.214 RESID 102 (R): H 8.972 8.972 9.077 -0.105 RESID 103 (G): N 108.133 108.133 108.428 -0.295 RESID 103 (G): CA 45.876 45.876 45.225 0.651 RESID 103 (G): H 9.082 9.082 8.808 0.274 RESID 104 (L): N 116.963 116.963 119.771 -2.808 RESID 104 (L): HA 4.256 4.256 4.253 0.003 RESID 104 (L): CA 54.576 54.576 54.722 -0.146 RESID 104 (L): CB 42.832 42.832 42.312 0.520 RESID 104 (L): H 7.352 7.352 7.050 0.302 RESID 105 (I): N 115.391 115.391 115.694 -0.303 RESID 105 (I): HA 4.291 4.291 3.689 0.602 RESID 105 (I): CA 60.060 60.060 63.758 -3.698 RESID 105 (I): CB 39.592 39.592 38.293 1.299 RESID 105 (I): H 7.619 7.619 8.461 -0.842 RESID 106 (D): N 119.972 119.972 116.100 3.872 RESID 106 (D): HA 4.430 4.430 4.600 -0.170 RESID 106 (D): CA 55.770 55.770 54.255 1.515 RESID 106 (D): CB 41.147 41.147 42.616 -1.469 RESID 106 (D): H 7.998 7.998 7.989 0.009 RESID 107 (G): N 109.601 109.601 108.500 1.101 RESID 107 (G): CA 45.444 45.444 44.958 0.486 RESID 107 (G): H 8.524 8.524 7.654 0.870 RESID 108 (V): N 120.038 120.038 118.227 1.811 RESID 108 (V): HA 4.072 4.072 3.982 0.090 RESID 108 (V): CA 63.360 63.360 62.450 0.910 RESID 108 (V): CB 32.128 32.128 32.537 -0.409 RESID 108 (V): H 7.024 7.024 7.717 -0.693 RESID 109 (V): N 119.135 119.135 119.561 -0.426 RESID 109 (V): HA 4.799 4.799 4.322 0.477 RESID 109 (V): CA 59.127 59.127 60.583 -1.456 RESID 109 (V): CB 35.660 35.660 33.155 2.505 RESID 109 (V): H 8.880 8.880 7.939 0.941 RESID 110 (E): N 122.627 122.627 122.865 -0.238 RESID 110 (E): HA 3.607 3.607 3.944 -0.337 RESID 110 (E): CA 61.975 61.975 59.227 2.748 RESID 110 (E): CB 28.929 28.929 29.433 -0.503 RESID 110 (E): H 9.603 9.603 9.004 0.599 RESID 111 (A): N 118.291 118.291 118.431 -0.140 RESID 111 (A): HA 4.072 4.072 4.173 -0.101 RESID 111 (A): CA 55.422 55.422 53.850 1.572 RESID 111 (A): CB 18.647 18.647 18.231 0.416 RESID 111 (A): H 8.604 8.604 8.153 0.451 RESID 112 (D): N 115.647 115.647 118.808 -3.161 RESID 112 (D): HA 4.476 4.476 4.675 -0.199 RESID 112 (D): CA 57.490 57.490 56.126 1.364 RESID 112 (D): CB 42.002 42.002 41.786 0.216 RESID 112 (D): H 7.612 7.612 7.822 -0.210 RESID 113 (L): N 120.848 120.848 120.859 -0.011 RESID 113 (L): HA 3.996 3.996 4.128 -0.132 RESID 113 (L): CA 57.822 57.822 57.813 0.009 RESID 113 (L): CB 41.117 41.117 42.266 -1.149 RESID 113 (L): H 7.319 7.319 7.396 -0.077 RESID 114 (V): N 118.911 118.911 117.452 1.459 RESID 114 (V): HA 3.368 3.368 3.579 -0.211 RESID 114 (V): CA 66.945 66.945 65.520 1.425 RESID 114 (V): CB 31.915 31.915 31.835 0.080 RESID 114 (V): H 7.856 7.856 7.488 0.368 RESID 115 (E): N 117.004 117.004 119.366 -2.362 RESID 115 (E): HA 3.976 3.976 4.132 -0.156 RESID 115 (E): CA 59.362 59.362 58.113 1.249 RESID 115 (E): CB 29.691 29.691 29.606 0.085 RESID 115 (E): H 8.067 8.067 8.265 -0.198 RESID 116 (A): N 116.819 116.819 120.560 -3.741 RESID 116 (A): HA 4.478 4.478 4.402 0.075 RESID 116 (A): CA 54.046 54.046 53.436 0.610 RESID 116 (A): CB 21.467 21.467 20.034 1.433 RESID 116 (A): H 7.115 7.115 7.539 -0.424 RESID 117 (L): N 114.158 114.158 117.112 -2.954 RESID 117 (L): HA 5.046 5.046 4.764 0.282 RESID 117 (L): CA 55.269 55.269 54.685 0.584 RESID 117 (L): CB 43.448 43.448 43.313 0.135 RESID 117 (L): H 7.827 7.827 7.554 0.273 RESID 118 (Q): N 118.824 118.824 118.995 -0.171 RESID 118 (Q): HA 4.682 4.682 4.353 0.329 RESID 118 (Q): CA 57.942 57.942 57.469 0.473 RESID 118 (Q): CB 26.773 26.773 28.427 -1.654 RESID 118 (Q): H 8.506 8.506 7.518 0.988 RESID 119 (E): N 117.865 117.865 118.217 -0.352 RESID 119 (E): HA 3.995 3.995 4.050 -0.055 RESID 119 (E): CA 57.622 57.622 57.133 0.489 RESID 119 (E): CB 29.050 29.050 29.168 -0.118 RESID 119 (E): H 7.928 7.928 7.806 0.122 RESID 120 (F): N 118.581 118.581 116.727 1.854 RESID 120 (F): HA 4.529 4.529 4.584 -0.055 RESID 120 (F): CA 59.579 59.579 58.357 1.222 RESID 120 (F): CB 38.359 38.359 40.532 -2.173 RESID 120 (F): H 7.791 7.791 7.554 0.237 RESID 121 (G): N 107.714 107.714 104.944 2.770 RESID 121 (G): CA 44.976 44.976 44.924 0.052 RESID 121 (G): H 7.475 7.475 7.422 0.053 RESID 122 (P): HA 4.595 4.595 4.701 -0.106 RESID 122 (P): CA 63.244 63.244 63.101 0.143 RESID 122 (P): CB 32.142 32.142 32.719 -0.577 RESID 123 (I): N 125.208 125.208 122.763 2.445 RESID 123 (I): HA 3.971 3.971 3.975 -0.004 RESID 123 (I): CA 61.760 61.760 60.171 1.589 RESID 123 (I): CB 40.972 40.972 40.762 0.210 RESID 123 (I): H 8.653 8.653 7.998 0.655 RESID 124 (S): N 122.827 122.827 121.276 1.551 RESID 124 (S): HA 4.651 4.651 4.507 0.144 RESID 124 (S): CA 59.320 59.320 58.591 0.729 RESID 124 (S): CB 64.823 64.823 65.004 -0.181 RESID 124 (S): H 9.281 9.281 8.921 0.360 RESID 125 (Y): N 121.148 121.148 118.202 2.946 RESID 125 (Y): HA 4.610 4.610 4.711 -0.101 RESID 125 (Y): CA 59.112 59.112 58.454 0.658 RESID 125 (Y): CB 42.865 42.865 41.758 1.107 RESID 125 (Y): H 7.947 7.947 7.909 0.038 RESID 126 (V): N 123.893 123.893 123.084 0.809 RESID 126 (V): HA 4.749 4.749 4.817 -0.068 RESID 126 (V): CA 60.531 60.531 60.528 0.003 RESID 126 (V): CB 35.693 35.693 35.438 0.255 RESID 126 (V): H 7.443 7.443 7.252 0.191 RESID 127 (V): N 123.239 123.239 124.298 -1.059 RESID 127 (V): HA 4.454 4.454 4.410 0.044 RESID 127 (V): CA 61.115 61.115 60.606 0.509 RESID 127 (V): CB 35.840 35.840 36.446 -0.606 RESID 127 (V): H 8.917 8.917 8.679 0.238 RESID 128 (V): N 125.271 125.271 126.168 -0.897 RESID 128 (V): HA 4.261 4.261 4.456 -0.195 RESID 128 (V): CA 61.668 61.668 60.008 1.659 RESID 128 (V): CB 33.172 33.172 35.083 -1.911 RESID 128 (V): H 8.841 8.841 8.316 0.525 RESID 129 (M): N 125.802 125.802 126.956 -1.154 RESID 129 (M): CB 32.578 32.578 33.175 -0.597 RESID 129 (M): H 8.705 8.705 9.048 -0.343 RESID 130 (P): HA 4.316 4.316 4.228 0.088 RESID 130 (P): CA 65.571 65.571 64.648 0.923 RESID 130 (P): CB 32.551 32.551 31.770 0.781 RESID 131 (K): HA 4.202 4.202 4.228 -0.026 RESID 131 (K): CA 58.686 58.686 57.325 1.361 RESID 132 (K): N 114.460 114.460 117.428 -2.968 RESID 132 (K): HA 4.503 4.503 4.527 -0.024 RESID 132 (K): CA 54.749 54.749 54.966 -0.217 RESID 132 (K): H 7.347 7.347 7.745 -0.398 RESID 133 (R): N 116.946 116.946 118.579 -1.633 RESID 133 (R): HA 3.941 3.941 3.969 -0.028 RESID 133 (R): CA 57.509 57.509 57.008 0.501 RESID 133 (R): CB 27.806 27.806 28.454 -0.648 RESID 133 (R): H 8.089 8.089 7.845 0.244 RESID 134 (Q): N 113.755 113.755 115.009 -1.254 RESID 134 (Q): HA 5.410 5.410 5.018 0.392 RESID 134 (Q): CA 53.558 53.558 54.504 -0.946 RESID 134 (Q): CB 35.763 35.763 34.401 1.362 RESID 134 (Q): H 7.355 7.355 7.516 -0.161 RESID 135 (A): N 119.434 119.434 121.122 -1.688 RESID 135 (A): HA 5.095 5.095 5.037 0.058 RESID 135 (A): CA 51.360 51.360 50.542 0.818 RESID 135 (A): CB 24.882 24.882 22.769 2.113 RESID 135 (A): H 8.985 8.985 8.058 0.927 RESID 136 (L): N 119.835 119.835 119.005 0.830 RESID 136 (L): HA 5.473 5.473 5.449 0.024 RESID 136 (L): CA 53.880 53.880 53.716 0.164 RESID 136 (L): CB 46.228 46.228 46.985 -0.757 RESID 136 (L): H 9.024 9.024 8.800 0.224 RESID 137 (V): N 121.279 121.279 120.917 0.362 RESID 137 (V): HA 4.418 4.418 4.623 -0.205 RESID 137 (V): CA 61.158 61.158 61.377 -0.219 RESID 137 (V): CB 34.897 34.897 35.876 -0.979 RESID 137 (V): H 8.870 8.870 8.845 0.025 RESID 138 (E): N 129.089 129.089 126.258 2.831 RESID 138 (E): HA 5.008 5.008 5.148 -0.140 RESID 138 (E): CA 54.460 54.460 54.267 0.193 RESID 138 (E): CB 32.984 32.984 32.764 0.220 RESID 138 (E): H 9.263 9.263 8.957 0.306 RESID 139 (F): N 129.049 129.049 126.184 2.865 RESID 139 (F): HA 4.613 4.613 4.669 -0.056 RESID 139 (F): CA 60.037 60.037 58.738 1.299 RESID 139 (F): CB 39.579 39.579 40.273 -0.694 RESID 139 (F): H 9.440 9.440 9.289 0.151 RESID 140 (E): N 119.820 119.820 121.463 -1.643 RESID 140 (E): HA 4.042 4.042 4.240 -0.198 RESID 140 (E): CA 59.264 59.264 58.025 1.239 RESID 140 (E): CB 30.871 30.871 30.817 0.054 RESID 140 (E): H 8.695 8.695 8.702 -0.007 RESID 141 (D): N 115.192 115.192 116.980 -1.788 RESID 141 (D): HA 4.955 4.955 4.760 0.195 RESID 141 (D): CA 52.439 52.439 53.173 -0.735 RESID 141 (D): CB 45.696 45.696 43.929 1.767 RESID 141 (D): H 8.577 8.577 7.814 0.763 RESID 142 (V): N 122.159 122.159 122.948 -0.789 RESID 142 (V): HA 3.805 3.805 3.919 -0.114 RESID 142 (V): CA 64.988 64.988 64.564 0.424 RESID 142 (V): CB 32.146 32.146 32.174 -0.028 RESID 142 (V): H 8.570 8.570 8.607 -0.038 RESID 143 (L): N 121.632 121.632 120.457 1.175 RESID 143 (L): HA 4.016 4.016 4.296 -0.280 RESID 143 (L): CA 58.403 58.403 56.837 1.566 RESID 143 (L): CB 41.287 41.287 41.574 -0.287 RESID 143 (L): H 8.495 8.495 8.934 -0.439 RESID 144 (G): N 105.889 105.889 106.747 -0.858 RESID 144 (G): CA 47.195 47.195 46.696 0.499 RESID 144 (G): H 7.701 7.701 7.698 0.003 RESID 145 (A): N 122.148 122.148 121.497 0.651 RESID 145 (A): HA 3.330 3.330 3.156 0.174 RESID 145 (A): CA 54.949 54.949 53.613 1.336 RESID 145 (A): CB 20.889 20.889 18.711 2.178 RESID 145 (A): H 6.226 6.226 7.139 -0.913 RESID 146 (C): N 116.215 116.215 117.190 -0.975 RESID 146 (C): HA 4.660 4.660 4.470 0.190 RESID 146 (C): CA 61.174 61.174 60.717 0.457 RESID 146 (C): CB 26.955 26.955 27.817 -0.862 RESID 146 (C): H 8.716 8.716 7.701 1.015 RESID 147 (N): N 118.561 118.561 118.392 0.169 RESID 147 (N): HA 4.466 4.466 4.515 -0.049 RESID 147 (N): CA 55.710 55.710 54.642 1.068 RESID 147 (N): CB 37.575 37.575 38.406 -0.831 RESID 147 (N): H 8.351 8.351 7.893 0.458 RESID 148 (A): N 123.316 123.316 120.159 3.157 RESID 148 (A): HA 2.352 2.352 2.470 -0.118 RESID 148 (A): CA 54.906 54.906 53.385 1.521 RESID 148 (A): CB 18.140 18.140 18.754 -0.614 RESID 148 (A): H 7.462 7.462 6.853 0.609 RESID 149 (V): N 117.650 117.650 117.010 0.640 RESID 149 (V): HA 3.157 3.157 3.763 -0.606 RESID 149 (V): CA 67.158 67.158 64.043 3.115 RESID 149 (V): CB 31.433 31.433 31.261 0.172 RESID 149 (V): H 8.345 8.345 7.200 1.145 RESID 150 (N): N 117.987 117.987 118.599 -0.612 RESID 150 (N): HA 4.518 4.518 4.533 -0.015 RESID 150 (N): CA 56.019 56.019 55.355 0.664 RESID 150 (N): CB 41.264 41.264 38.114 3.150 RESID 150 (N): H 8.855 8.855 7.691 1.164 RESID 151 (Y): N 122.624 122.624 118.800 3.824 RESID 151 (Y): HA 4.195 4.195 4.555 -0.360 RESID 151 (Y): CA 62.179 62.179 59.978 2.201 RESID 151 (Y): CB 39.295 39.295 39.859 -0.564 RESID 151 (Y): H 8.000 8.000 7.382 0.618 RESID 152 (A): N 120.330 120.330 120.675 -0.345 RESID 152 (A): HA 4.540 4.540 4.706 -0.166 RESID 152 (A): CA 52.702 52.702 52.607 0.095 RESID 152 (A): CB 18.676 18.676 18.776 -0.100 RESID 152 (A): H 8.070 8.070 7.451 0.619 RESID 153 (A): N 120.188 120.188 119.583 0.605 RESID 153 (A): HA 4.138 4.138 4.272 -0.134 RESID 153 (A): CA 55.003 55.003 53.448 1.555 RESID 153 (A): CB 18.465 18.465 19.228 -0.763 RESID 153 (A): H 7.500 7.500 7.681 -0.181 RESID 154 (D): N 113.070 113.070 115.630 -2.560 RESID 154 (D): HA 4.919 4.919 4.672 0.247 RESID 154 (D): CA 54.040 54.040 54.054 -0.014 RESID 154 (D): H 7.129 7.129 7.880 -0.751 RESID 155 (N): N 117.983 117.983 117.523 0.460 RESID 155 (N): HA 4.778 4.778 4.970 -0.192 RESID 155 (N): CA 52.150 52.150 52.276 -0.126 RESID 155 (N): CB 42.477 42.477 41.653 0.824 RESID 155 (N): H 7.713 7.713 7.459 0.254 RESID 156 (Q): N 117.303 117.303 118.170 -0.867 RESID 156 (Q): HA 4.409 4.409 4.252 0.157 RESID 156 (Q): CA 55.410 55.410 55.132 0.278 RESID 156 (Q): CB 30.636 30.636 30.039 0.597 RESID 156 (Q): H 8.176 8.176 8.297 -0.121 RESID 157 (I): N 125.455 125.455 122.906 2.549 RESID 157 (I): HA 4.413 4.413 4.651 -0.238 RESID 157 (I): CA 61.461 61.461 59.188 2.273 RESID 157 (I): CB 39.105 39.105 41.032 -1.927 RESID 157 (I): H 8.918 8.918 8.499 0.419 RESID 158 (Y): N 126.365 126.365 125.800 0.565 RESID 158 (Y): HA 4.683 4.683 4.824 -0.141 RESID 158 (Y): CA 57.241 57.241 58.950 -1.709 RESID 158 (Y): CB 40.645 40.645 39.820 0.825 RESID 158 (Y): H 8.733 8.733 8.795 -0.062 RESID 159 (I): N 121.220 121.220 119.416 1.804 RESID 159 (I): HA 4.255 4.255 4.342 -0.087 RESID 159 (I): CA 60.130 60.130 61.533 -1.403 RESID 159 (I): CB 38.977 38.977 40.686 -1.709 RESID 159 (I): H 8.852 8.852 8.199 0.653 RESID 160 (A): N 131.890 131.890 119.459 12.431 RESID 160 (A): HA 4.108 4.108 4.627 -0.519 RESID 160 (A): CA 53.085 53.085 51.719 1.366 RESID 160 (A): CB 17.504 17.504 20.221 -2.717 RESID 160 (A): H 9.677 9.677 7.896 1.781 RESID 161 (G): N 101.533 101.533 105.310 -3.777 RESID 161 (G): CA 45.469 45.469 44.931 0.538 RESID 161 (G): H 8.674 8.674 8.192 0.482 RESID 162 (H): N 120.337 120.337 118.176 2.161 RESID 162 (H): HA 5.189 5.189 5.115 0.074 RESID 162 (H): CA 53.969 53.969 53.779 0.190 RESID 162 (H): CB 32.597 32.597 31.118 1.479 RESID 162 (H): H 7.966 7.966 7.899 0.067 RESID 163 (P): HA 4.268 4.268 3.601 0.667 RESID 163 (P): CA 63.310 63.310 62.473 0.837 RESID 163 (P): CB 32.169 32.169 32.046 0.123 RESID 164 (A): N 124.745 124.745 122.070 2.675 RESID 164 (A): HA 4.592 4.592 4.352 0.240 RESID 164 (A): CA 50.294 50.294 51.028 -0.734 RESID 164 (A): CB 22.720 22.720 21.886 0.834 RESID 164 (A): H 8.036 8.036 8.034 0.002 RESID 165 (F): N 118.002 118.002 115.711 2.291 RESID 165 (F): HA 4.960 4.960 4.930 0.030 RESID 165 (F): CA 57.221 57.221 57.332 -0.111 RESID 165 (F): CB 40.963 40.963 43.725 -2.763 RESID 165 (F): H 8.223 8.223 8.839 -0.616 RESID 166 (V): N 121.502 121.502 120.569 0.933 RESID 166 (V): HA 4.895 4.895 5.113 -0.218 RESID 166 (V): CA 60.829 60.829 60.723 0.106 RESID 166 (V): CB 34.855 34.855 35.373 -0.518 RESID 166 (V): H 8.614 8.614 8.661 -0.047 RESID 167 (N): N 121.446 121.446 123.784 -2.338 RESID 167 (N): HA 4.777 4.777 4.796 -0.019 RESID 167 (N): CA 51.961 51.961 51.082 0.879 RESID 167 (N): CB 42.575 42.575 41.959 0.616 RESID 167 (N): H 8.360 8.360 8.669 -0.309 RESID 168 (Y): N 120.459 120.459 119.543 0.916 RESID 168 (Y): HA 4.743 4.743 4.633 0.110 RESID 168 (Y): CA 60.088 60.088 60.145 -0.057 RESID 168 (Y): CB 39.235 39.235 39.251 -0.016 RESID 168 (Y): H 8.506 8.506 8.471 0.035 RESID 169 (S): N 115.466 115.466 112.569 2.897 RESID 169 (S): HA 4.791 4.791 4.833 -0.042 RESID 169 (S): CA 56.439 56.439 56.273 0.167 RESID 169 (S): CB 64.082 64.082 64.794 -0.712 RESID 169 (S): H 8.918 8.918 8.505 0.413 RESID 170 (T): HA 4.173 4.173 4.299 -0.126 RESID 170 (T): CA 63.884 63.884 63.178 0.706 RESID 170 (T): CB 69.038 69.038 68.717 0.321 RESID 171 (S): N 119.092 119.092 118.227 0.865 RESID 171 (S): HA 4.522 4.522 4.466 0.056 RESID 171 (S): CA 58.398 58.398 58.974 -0.576 RESID 171 (S): CB 64.162 64.162 64.038 0.124 RESID 171 (S): H 8.663 8.663 7.528 1.135 RESID 172 (Q): N 121.211 121.211 118.248 2.963 RESID 172 (Q): HA 4.447 4.447 4.525 -0.078 RESID 172 (Q): CA 55.788 55.788 55.989 -0.201 RESID 172 (Q): CB 29.287 29.287 30.110 -0.823 RESID 172 (Q): H 8.687 8.687 8.560 0.127 RESID 173 (K): N 116.453 116.453 121.045 -4.592 RESID 173 (K): HA 4.131 4.131 4.802 -0.671 RESID 173 (K): CA 55.751 55.751 55.571 0.180 RESID 173 (K): CB 35.581 35.581 34.890 0.691 RESID 173 (K): H 7.513 7.513 7.511 0.002 RESID 174 (I): N 124.969 124.969 125.904 -0.935 RESID 174 (I): HA 3.834 3.834 4.236 -0.402 RESID 174 (I): CA 63.040 63.040 60.256 2.784 RESID 174 (I): CB 38.760 38.760 39.983 -1.223 RESID 174 (I): H 8.701 8.701 8.893 -0.192 RESID 175 (S): N 124.113 124.113 120.626 3.487 RESID 175 (S): H 8.692 8.692 8.341 0.351 RESID 176 (R): N 125.524 125.524 122.832 2.692 RESID 176 (R): HA 4.702 4.702 4.191 0.511 RESID 176 (R): CA 53.538 53.538 56.108 -2.570 RESID 176 (R): CB 30.088 30.088 28.178 1.910 RESID 176 (R): H 8.379 8.379 8.730 -0.351 RESID 177 (P): HA 4.343 4.343 4.021 0.322 RESID 177 (P): CA 63.660 63.660 63.349 0.311 RESID 177 (P): CB 32.134 32.134 31.490 0.644 RESID 178 (G): N 109.773 109.773 104.697 5.076 RESID 178 (G): CA 45.400 45.400 44.976 0.424 RESID 178 (G): H 8.520 8.520 7.946 0.574 RESID 179 (D): N 120.705 120.705 119.870 0.835 RESID 179 (D): HA 4.664 4.664 4.955 -0.291 RESID 179 (D): CA 54.630 54.630 53.185 1.445 RESID 179 (D): CB 41.275 41.275 42.430 -1.155 RESID 179 (D): H 8.113 8.113 8.158 -0.045 RESID 180 (S): N 115.491 115.491 116.179 -0.688 RESID 180 (S): HA 4.510 4.510 5.012 -0.502 RESID 180 (S): CA 58.400 58.400 57.389 1.011 RESID 180 (S): CB 64.095 64.095 66.148 -2.053 RESID 180 (S): H 8.278 8.278 8.146 0.132 RESID 181 (D): N 122.472 122.472 119.338 3.134 RESID 181 (D): HA 4.690 4.690 4.955 -0.265 RESID 181 (D): CA 54.614 54.614 54.016 0.598 RESID 181 (D): CB 41.303 41.303 42.707 -1.404 RESID 181 (D): H 8.371 8.371 8.285 0.086 RESID 182 (D): N 121.277 121.277 120.582 0.695 RESID 182 (D): HA 4.661 4.661 5.007 -0.346 RESID 182 (D): CA 54.668 54.668 53.083 1.585 RESID 182 (D): CB 41.275 41.275 43.228 -1.953 RESID 182 (D): H 8.323 8.323 8.751 -0.428 RESID 183 (S): N 116.407 116.407 114.771 1.636 RESID 183 (S): HA 4.426 4.426 4.656 -0.230 RESID 183 (S): CA 59.256 59.256 57.957 1.299 RESID 183 (S): CB 63.865 63.865 64.999 -1.134 RESID 183 (S): H 8.321 8.321 8.296 0.025 RESID 184 (R): N 122.019 122.019 120.439 1.580 RESID 184 (R): HA 4.420 4.420 4.494 -0.074 RESID 184 (R): CA 56.430 56.430 55.409 1.021 RESID 184 (R): CB 30.629 30.629 32.002 -1.373 RESID 184 (R): H 8.161 8.161 8.489 -0.328 RESID 185 (S): N 116.571 116.571 117.724 -1.153 RESID 185 (S): HA 4.527 4.527 4.547 -0.020 RESID 185 (S): CA 58.450 58.450 58.633 -0.183 RESID 185 (S): CB 63.868 63.868 62.996 0.872 RESID 185 (S): H 8.243 8.243 8.499 -0.256 RESID 186 (V): N 120.922 120.922 117.456 3.466 RESID 186 (V): HA 4.230 4.230 4.379 -0.149 RESID 186 (V): CA 62.440 62.440 59.769 2.671 RESID 186 (V): CB 32.801 32.801 34.227 -1.425 RESID 186 (V): H 8.082 8.082 7.251 0.831 RESID 187 (N): N 122.174 122.174 120.120 2.054 RESID 187 (N): HA 4.864 4.864 4.840 0.024 RESID 187 (N): CA 53.390 53.390 53.655 -0.265 RESID 187 (N): CB 39.361 39.361 38.569 0.792 RESID 187 (N): H 8.431 8.431 8.386 0.045 N HA C CA CB H RESID 86 (N): 1.944 0.082 ----- 0.707 -0.730 0.463 RESID 87 (Y): 1.808 0.151 ----- -1.970 0.461 -0.454 RESID 88 (D): 3.312 -0.101 ----- 0.492 0.261 0.345 RESID 89 (D): 3.565 0.554 ----- -2.506 2.812 0.291 RESID 90 (P): ----- 0.166 ----- -0.925 0.190 ----- RESID 91 (H): 7.883 -0.141 ----- 1.117 0.398 0.871 RESID 92 (K): 0.179 -0.061 ----- 0.372 -0.064 0.346 RESID 93 (T): 6.698 0.048 ----- 0.125 1.182 0.506 RESID 94 (P): ----- 0.008 ----- -0.732 0.210 ----- RESID 95 (A): 1.830 -1.077 ----- -0.097 2.039 -0.019 RESID 96 (S): 0.824 0.521 ----- -4.027 3.248 -1.693 RESID 97 (P): ----- 0.090 ----- 0.740 0.101 ----- RESID 98 (V): -0.280 -0.198 ----- -0.071 -3.193 0.923 RESID 99 (V): 1.836 0.168 ----- -0.337 -1.075 0.444 RESID 100 (H): 1.661 -0.000 ----- 0.225 1.188 0.404 RESID 101 (I): 4.208 0.387 ----- 0.333 -0.054 1.034 RESID 102 (R): 2.196 0.352 ----- -0.299 0.214 -0.105 RESID 103 (G): -0.295 ----- ----- 0.651 ----- 0.274 RESID 104 (L): -2.808 0.003 ----- -0.146 0.520 0.302 RESID 105 (I): -0.303 0.602 ----- -3.698 1.299 -0.842 RESID 106 (D): 3.872 -0.170 ----- 1.515 -1.469 0.009 RESID 107 (G): 1.101 ----- ----- 0.486 ----- 0.870 RESID 108 (V): 1.811 0.090 ----- 0.910 -0.409 -0.693 RESID 109 (V): -0.426 0.477 ----- -1.456 2.505 0.941 RESID 110 (E): -0.238 -0.337 ----- 2.748 -0.503 0.599 RESID 111 (A): -0.140 -0.101 ----- 1.572 0.416 0.451 RESID 112 (D): -3.161 -0.199 ----- 1.364 0.216 -0.210 RESID 113 (L): -0.011 -0.132 ----- 0.009 -1.149 -0.077 RESID 114 (V): 1.459 -0.211 ----- 1.425 0.080 0.368 RESID 115 (E): -2.362 -0.156 ----- 1.249 0.085 -0.198 RESID 116 (A): -3.741 0.075 ----- 0.610 1.433 -0.424 RESID 117 (L): -2.954 0.282 ----- 0.584 0.135 0.273 RESID 118 (Q): -0.171 0.329 ----- 0.473 -1.654 0.988 RESID 119 (E): -0.352 -0.055 ----- 0.489 -0.118 0.122 RESID 120 (F): 1.854 -0.055 ----- 1.222 -2.173 0.237 RESID 121 (G): 2.770 ----- ----- 0.052 ----- 0.053 RESID 122 (P): ----- -0.106 ----- 0.143 -0.577 ----- RESID 123 (I): 2.445 -0.004 ----- 1.589 0.210 0.655 RESID 124 (S): 1.551 0.144 ----- 0.729 -0.181 0.360 RESID 125 (Y): 2.946 -0.101 ----- 0.658 1.107 0.038 RESID 126 (V): 0.809 -0.068 ----- 0.003 0.255 0.191 RESID 127 (V): -1.059 0.044 ----- 0.509 -0.606 0.238 RESID 128 (V): -0.897 -0.195 ----- 1.659 -1.911 0.525 RESID 129 (M): -1.154 ----- ----- ----- -0.597 -0.343 RESID 130 (P): ----- 0.088 ----- 0.923 0.781 ----- RESID 131 (K): ----- -0.026 ----- 1.361 ----- ----- RESID 132 (K): -2.968 -0.024 ----- -0.217 ----- -0.398 RESID 133 (R): -1.633 -0.028 ----- 0.501 -0.648 0.244 RESID 134 (Q): -1.254 0.392 ----- -0.946 1.362 -0.161 RESID 135 (A): -1.688 0.058 ----- 0.818 2.113 0.927 RESID 136 (L): 0.830 0.024 ----- 0.164 -0.757 0.224 RESID 137 (V): 0.362 -0.205 ----- -0.219 -0.979 0.025 RESID 138 (E): 2.831 -0.140 ----- 0.193 0.220 0.306 RESID 139 (F): 2.865 -0.056 ----- 1.299 -0.694 0.151 RESID 140 (E): -1.643 -0.198 ----- 1.239 0.054 -0.007 RESID 141 (D): -1.788 0.195 ----- -0.735 1.767 0.763 RESID 142 (V): -0.789 -0.114 ----- 0.424 -0.028 -0.038 RESID 143 (L): 1.175 -0.280 ----- 1.566 -0.287 -0.439 RESID 144 (G): -0.858 ----- ----- 0.499 ----- 0.003 RESID 145 (A): 0.651 0.174 ----- 1.336 2.178 -0.913 RESID 146 (C): -0.975 0.190 ----- 0.457 -0.862 1.015 RESID 147 (N): 0.169 -0.049 ----- 1.068 -0.831 0.458 RESID 148 (A): 3.157 -0.118 ----- 1.521 -0.614 0.609 RESID 149 (V): 0.640 -0.606 ----- 3.115 0.172 1.145 RESID 150 (N): -0.612 -0.015 ----- 0.664 3.150 1.164 RESID 151 (Y): 3.824 -0.360 ----- 2.201 -0.564 0.618 RESID 152 (A): -0.345 -0.166 ----- 0.095 -0.100 0.619 RESID 153 (A): 0.605 -0.134 ----- 1.555 -0.763 -0.181 RESID 154 (D): -2.560 0.247 ----- -0.014 ----- -0.751 RESID 155 (N): 0.460 -0.192 ----- -0.126 0.824 0.254 RESID 156 (Q): -0.867 0.157 ----- 0.278 0.597 -0.121 RESID 157 (I): 2.549 -0.238 ----- 2.273 -1.927 0.419 RESID 158 (Y): 0.565 -0.141 ----- -1.709 0.825 -0.062 RESID 159 (I): 1.804 -0.087 ----- -1.403 -1.709 0.653 RESID 160 (A): 12.431 -0.519 ----- 1.366 -2.717 1.781 RESID 161 (G): -3.777 ----- ----- 0.538 ----- 0.482 RESID 162 (H): 2.161 0.074 ----- 0.190 1.479 0.067 RESID 163 (P): ----- 0.667 ----- 0.837 0.123 ----- RESID 164 (A): 2.675 0.240 ----- -0.734 0.834 0.002 RESID 165 (F): 2.291 0.030 ----- -0.111 -2.763 -0.616 RESID 166 (V): 0.933 -0.218 ----- 0.106 -0.518 -0.047 RESID 167 (N): -2.338 -0.019 ----- 0.879 0.616 -0.309 RESID 168 (Y): 0.916 0.110 ----- -0.057 -0.016 0.035 RESID 169 (S): 2.897 -0.042 ----- 0.167 -0.712 0.413 RESID 170 (T): ----- -0.126 ----- 0.706 0.321 ----- RESID 171 (S): 0.865 0.056 ----- -0.576 0.124 1.135 RESID 172 (Q): 2.963 -0.078 ----- -0.201 -0.823 0.127 RESID 173 (K): -4.592 -0.671 ----- 0.180 0.691 0.002 RESID 174 (I): -0.935 -0.402 ----- 2.784 -1.223 -0.192 RESID 175 (S): 3.487 ----- ----- ----- ----- 0.351 RESID 176 (R): 2.692 0.511 ----- -2.570 1.910 -0.351 RESID 177 (P): ----- 0.322 ----- 0.311 0.644 ----- RESID 178 (G): 5.076 ----- ----- 0.424 ----- 0.574 RESID 179 (D): 0.835 -0.291 ----- 1.445 -1.155 -0.045 RESID 180 (S): -0.688 -0.502 ----- 1.011 -2.053 0.132 RESID 181 (D): 3.134 -0.265 ----- 0.598 -1.404 0.086 RESID 182 (D): 0.695 -0.346 ----- 1.585 -1.953 -0.428 RESID 183 (S): 1.636 -0.230 ----- 1.299 -1.134 0.025 RESID 184 (R): 1.580 -0.074 ----- 1.021 -1.373 -0.328 RESID 185 (S): -1.153 -0.020 ----- -0.183 0.872 -0.256 RESID 186 (V): 3.466 -0.149 ----- 2.671 -1.425 0.831 RESID 187 (N): 2.054 0.024 ----- -0.265 0.792 0.045 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 93 Average Difference: -0.882 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 107 Average Difference: 0.011 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 101 Average Difference: -0.408 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 93 Average Difference: -0.011 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 93 Average Difference: -0.195 +/- 0.529 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.968 -0.637 RESID 85 (E): CA 56.443 56.443 55.248 1.195 RESID 85 (E): CB 36.172 36.172 32.453 3.719 RESID 86 (N): N 119.520 119.520 117.163 2.357 RESID 86 (N): HA 4.698 4.698 4.747 -0.049 RESID 86 (N): CA 53.187 53.187 51.951 1.236 RESID 86 (N): CB 39.214 39.214 39.778 -0.564 RESID 86 (N): H 8.492 8.492 8.661 -0.169 RESID 87 (Y): N 121.070 121.070 118.041 3.029 RESID 87 (Y): HA 4.577 4.577 4.467 0.110 RESID 87 (Y): CA 57.914 57.914 58.865 -0.951 RESID 87 (Y): CB 38.717 38.717 38.878 -0.161 RESID 87 (Y): H 8.173 8.173 8.220 -0.047 RESID 88 (D): N 121.903 121.903 117.876 4.027 RESID 88 (D): HA 4.590 4.590 4.650 -0.060 RESID 88 (D): CA 54.121 54.121 52.956 1.165 RESID 88 (D): CB 41.463 41.463 42.308 -0.845 RESID 88 (D): H 8.205 8.205 7.671 0.534 RESID 89 (D): N 121.760 121.760 121.281 0.479 RESID 89 (D): HA 4.835 4.835 4.744 0.091 RESID 89 (D): CA 52.104 52.104 53.137 -1.033 RESID 89 (D): CB 41.814 41.814 41.620 0.194 RESID 89 (D): H 8.035 8.035 8.449 -0.414 RESID 90 (P): HA 4.448 4.448 4.339 0.109 RESID 90 (P): CA 63.833 63.833 64.052 -0.218 RESID 90 (P): CB 32.184 32.184 32.208 -0.024 RESID 91 (H): N 117.637 117.637 110.166 7.471 RESID 91 (H): HA 4.682 4.682 4.643 0.039 RESID 91 (H): CA 56.221 56.221 55.559 0.663 RESID 91 (H): CB 29.264 29.264 30.265 -1.001 RESID 91 (H): H 8.467 8.467 7.540 0.927 RESID 92 (K): N 121.067 121.067 122.417 -1.350 RESID 92 (K): HA 4.418 4.418 4.467 -0.049 RESID 92 (K): CA 56.110 56.110 56.267 -0.157 RESID 92 (K): CB 33.133 33.133 33.070 0.063 RESID 92 (K): H 7.923 7.923 7.648 0.275 RESID 93 (T): N 119.990 119.990 113.433 6.557 RESID 93 (T): HA 4.541 4.541 4.546 -0.005 RESID 93 (T): CA 60.550 60.550 59.799 0.751 RESID 93 (T): CB 70.341 70.341 68.749 1.592 RESID 93 (T): H 8.105 8.105 7.893 0.212 RESID 94 (P): HA 4.284 4.284 4.307 -0.023 RESID 94 (P): CA 62.477 62.477 63.048 -0.571 RESID 94 (P): CB 32.245 32.245 31.811 0.434 RESID 95 (A): N 121.588 121.588 121.132 0.456 RESID 95 (A): HA 1.942 1.942 3.207 -1.265 RESID 95 (A): CA 52.176 52.176 52.295 -0.119 RESID 95 (A): CB 19.077 19.077 16.943 2.134 RESID 95 (A): H 7.689 7.689 7.623 0.066 RESID 96 (S): N 115.382 115.382 114.166 1.216 RESID 96 (S): HA 4.972 4.972 4.563 0.409 RESID 96 (S): CA 53.248 53.248 56.718 -3.470 RESID 96 (S): CB 67.028 67.028 63.972 3.056 RESID 96 (S): H 6.513 6.513 8.066 -1.553 RESID 97 (P): HA 4.618 4.618 4.571 0.047 RESID 97 (P): CA 64.555 64.555 63.723 0.832 RESID 97 (P): CB 32.140 32.140 31.827 0.313 RESID 98 (V): N 119.140 119.140 118.375 0.765 RESID 98 (V): HA 5.052 5.052 5.369 -0.317 RESID 98 (V): CA 60.937 60.937 60.345 0.592 RESID 98 (V): CB 31.783 31.783 35.203 -3.420 RESID 98 (V): H 8.573 8.573 7.735 0.838 RESID 99 (V): N 120.615 120.615 118.642 1.973 RESID 99 (V): HA 4.972 4.972 4.854 0.118 RESID 99 (V): CA 59.440 59.440 59.623 -0.183 RESID 99 (V): CB 33.979 33.979 34.980 -1.001 RESID 99 (V): H 9.500 9.500 9.017 0.483 RESID 100 (H): N 125.469 125.469 124.213 1.256 RESID 100 (H): HA 5.324 5.324 5.304 0.020 RESID 100 (H): CA 54.340 54.340 54.197 0.143 RESID 100 (H): CB 34.115 34.115 32.829 1.286 RESID 100 (H): H 9.477 9.477 9.006 0.471 RESID 101 (I): N 128.404 128.404 123.932 4.472 RESID 101 (I): HA 5.213 5.213 4.864 0.349 RESID 101 (I): CA 59.309 59.309 58.950 0.359 RESID 101 (I): CB 38.955 38.955 39.133 -0.178 RESID 101 (I): H 9.384 9.384 8.353 1.031 RESID 102 (R): N 123.920 123.920 121.590 2.330 RESID 102 (R): HA 5.130 5.130 4.763 0.367 RESID 102 (R): CA 54.218 54.218 54.516 -0.298 RESID 102 (R): CB 34.282 34.282 34.046 0.236 RESID 102 (R): H 8.972 8.972 9.064 -0.092 RESID 103 (G): N 108.133 108.133 108.173 -0.040 RESID 103 (G): CA 45.876 45.876 45.216 0.660 RESID 103 (G): H 9.082 9.082 8.788 0.294 RESID 104 (L): N 116.963 116.963 119.819 -2.856 RESID 104 (L): HA 4.256 4.256 4.287 -0.031 RESID 104 (L): CA 54.576 54.576 54.798 -0.222 RESID 104 (L): CB 42.832 42.832 42.431 0.401 RESID 104 (L): H 7.352 7.352 7.242 0.110 RESID 105 (I): N 115.391 115.391 115.598 -0.207 RESID 105 (I): HA 4.291 4.291 3.706 0.585 RESID 105 (I): CA 60.060 60.060 64.119 -4.059 RESID 105 (I): CB 39.592 39.592 38.113 1.479 RESID 105 (I): H 7.619 7.619 8.370 -0.751 RESID 106 (D): N 119.972 119.972 116.038 3.934 RESID 106 (D): HA 4.430 4.430 4.603 -0.173 RESID 106 (D): CA 55.770 55.770 54.271 1.499 RESID 106 (D): CB 41.147 41.147 42.464 -1.317 RESID 106 (D): H 7.998 7.998 7.987 0.011 RESID 107 (G): N 109.601 109.601 108.395 1.206 RESID 107 (G): CA 45.444 45.444 45.056 0.388 RESID 107 (G): H 8.524 8.524 7.721 0.803 RESID 108 (V): N 120.038 120.038 121.008 -0.970 RESID 108 (V): HA 4.072 4.072 3.918 0.154 RESID 108 (V): CA 63.360 63.360 62.984 0.376 RESID 108 (V): CB 32.128 32.128 32.486 -0.358 RESID 108 (V): H 7.024 7.024 7.857 -0.833 RESID 109 (V): N 119.135 119.135 122.727 -3.592 RESID 109 (V): HA 4.799 4.799 4.447 0.352 RESID 109 (V): CA 59.127 59.127 59.720 -0.593 RESID 109 (V): CB 35.660 35.660 33.542 2.118 RESID 109 (V): H 8.880 8.880 8.025 0.855 RESID 110 (E): N 122.627 122.627 123.459 -0.832 RESID 110 (E): HA 3.607 3.607 3.914 -0.307 RESID 110 (E): CA 61.975 61.975 59.275 2.700 RESID 110 (E): CB 28.929 28.929 29.523 -0.594 RESID 110 (E): H 9.603 9.603 9.044 0.559 RESID 111 (A): N 118.291 118.291 118.208 0.083 RESID 111 (A): HA 4.072 4.072 4.193 -0.121 RESID 111 (A): CA 55.422 55.422 53.716 1.706 RESID 111 (A): CB 18.647 18.647 18.327 0.320 RESID 111 (A): H 8.604 8.604 8.095 0.509 RESID 112 (D): N 115.647 115.647 118.544 -2.897 RESID 112 (D): HA 4.476 4.476 4.726 -0.250 RESID 112 (D): CA 57.490 57.490 55.760 1.730 RESID 112 (D): CB 42.002 42.002 42.021 -0.019 RESID 112 (D): H 7.612 7.612 7.904 -0.292 RESID 113 (L): N 120.848 120.848 120.608 0.240 RESID 113 (L): HA 3.996 3.996 4.175 -0.179 RESID 113 (L): CA 57.822 57.822 57.669 0.153 RESID 113 (L): CB 41.117 41.117 41.562 -0.445 RESID 113 (L): H 7.319 7.319 7.450 -0.131 RESID 114 (V): N 118.911 118.911 117.684 1.227 RESID 114 (V): HA 3.368 3.368 3.629 -0.261 RESID 114 (V): CA 66.945 66.945 65.522 1.423 RESID 114 (V): CB 31.915 31.915 32.051 -0.136 RESID 114 (V): H 7.856 7.856 7.390 0.466 RESID 115 (E): N 117.004 117.004 119.169 -2.165 RESID 115 (E): HA 3.976 3.976 4.140 -0.164 RESID 115 (E): CA 59.362 59.362 58.393 0.969 RESID 115 (E): CB 29.691 29.691 29.136 0.555 RESID 115 (E): H 8.067 8.067 8.242 -0.175 RESID 116 (A): N 116.819 116.819 120.115 -3.296 RESID 116 (A): HA 4.478 4.478 4.395 0.083 RESID 116 (A): CA 54.046 54.046 53.137 0.909 RESID 116 (A): CB 21.467 21.467 19.928 1.539 RESID 116 (A): H 7.115 7.115 7.595 -0.480 RESID 117 (L): N 114.158 114.158 117.805 -3.647 RESID 117 (L): HA 5.046 5.046 4.756 0.290 RESID 117 (L): CA 55.269 55.269 54.897 0.372 RESID 117 (L): CB 43.448 43.448 43.111 0.337 RESID 117 (L): H 7.827 7.827 7.701 0.126 RESID 118 (Q): N 118.824 118.824 119.037 -0.213 RESID 118 (Q): HA 4.682 4.682 4.343 0.339 RESID 118 (Q): CA 57.942 57.942 57.495 0.447 RESID 118 (Q): CB 26.773 26.773 28.446 -1.673 RESID 118 (Q): H 8.506 8.506 7.493 1.013 RESID 119 (E): N 117.865 117.865 118.166 -0.301 RESID 119 (E): HA 3.995 3.995 4.050 -0.055 RESID 119 (E): CA 57.622 57.622 57.104 0.518 RESID 119 (E): CB 29.050 29.050 29.153 -0.103 RESID 119 (E): H 7.928 7.928 7.800 0.128 RESID 120 (F): N 118.581 118.581 116.597 1.984 RESID 120 (F): HA 4.529 4.529 4.588 -0.059 RESID 120 (F): CA 59.579 59.579 58.179 1.399 RESID 120 (F): CB 38.359 38.359 40.203 -1.844 RESID 120 (F): H 7.791 7.791 7.562 0.229 RESID 121 (G): N 107.714 107.714 104.932 2.782 RESID 121 (G): CA 44.976 44.976 44.772 0.204 RESID 121 (G): H 7.475 7.475 7.324 0.151 RESID 122 (P): HA 4.595 4.595 4.702 -0.107 RESID 122 (P): CA 63.244 63.244 63.090 0.154 RESID 122 (P): CB 32.142 32.142 32.721 -0.579 RESID 123 (I): N 125.208 125.208 122.760 2.448 RESID 123 (I): HA 3.971 3.971 3.995 -0.024 RESID 123 (I): CA 61.760 61.760 60.163 1.597 RESID 123 (I): CB 40.972 40.972 40.802 0.170 RESID 123 (I): H 8.653 8.653 7.976 0.677 RESID 124 (S): N 122.827 122.827 120.614 2.213 RESID 124 (S): HA 4.651 4.651 4.529 0.122 RESID 124 (S): CA 59.320 59.320 59.019 0.301 RESID 124 (S): CB 64.823 64.823 65.230 -0.407 RESID 124 (S): H 9.281 9.281 8.935 0.346 RESID 125 (Y): N 121.148 121.148 116.874 4.274 RESID 125 (Y): HA 4.610 4.610 4.677 -0.067 RESID 125 (Y): CA 59.112 59.112 57.904 1.208 RESID 125 (Y): CB 42.865 42.865 41.738 1.127 RESID 125 (Y): H 7.947 7.947 7.788 0.159 RESID 126 (V): N 123.893 123.893 122.654 1.239 RESID 126 (V): HA 4.749 4.749 4.664 0.085 RESID 126 (V): CA 60.531 60.531 60.272 0.259 RESID 126 (V): CB 35.693 35.693 35.731 -0.038 RESID 126 (V): H 7.443 7.443 7.212 0.231 RESID 127 (V): N 123.239 123.239 122.296 0.943 RESID 127 (V): HA 4.454 4.454 4.324 0.130 RESID 127 (V): CA 61.115 61.115 60.296 0.819 RESID 127 (V): CB 35.840 35.840 36.346 -0.506 RESID 127 (V): H 8.917 8.917 8.731 0.186 RESID 128 (V): N 125.271 125.271 127.037 -1.766 RESID 128 (V): HA 4.261 4.261 4.341 -0.080 RESID 128 (V): CA 61.668 61.668 61.092 0.576 RESID 128 (V): CB 33.172 33.172 34.883 -1.711 RESID 128 (V): H 8.841 8.841 8.407 0.434 RESID 129 (M): N 125.802 125.802 124.426 1.376 RESID 129 (M): CB 32.578 32.578 33.226 -0.648 RESID 129 (M): H 8.705 8.705 9.028 -0.323 RESID 130 (P): HA 4.316 4.316 4.223 0.093 RESID 130 (P): CA 65.571 65.571 64.829 0.743 RESID 130 (P): CB 32.551 32.551 31.600 0.951 RESID 131 (K): HA 4.202 4.202 4.167 0.035 RESID 131 (K): CA 58.686 58.686 57.893 0.793 RESID 132 (K): N 114.460 114.460 117.158 -2.698 RESID 132 (K): HA 4.503 4.503 4.517 -0.014 RESID 132 (K): CA 54.749 54.749 54.950 -0.201 RESID 132 (K): H 7.347 7.347 7.746 -0.399 RESID 133 (R): N 116.946 116.946 118.534 -1.588 RESID 133 (R): HA 3.941 3.941 3.967 -0.026 RESID 133 (R): CA 57.509 57.509 56.967 0.542 RESID 133 (R): CB 27.806 27.806 28.394 -0.588 RESID 133 (R): H 8.089 8.089 7.703 0.386 RESID 134 (Q): N 113.755 113.755 114.953 -1.198 RESID 134 (Q): HA 5.410 5.410 4.958 0.452 RESID 134 (Q): CA 53.558 53.558 54.522 -0.964 RESID 134 (Q): CB 35.763 35.763 34.381 1.382 RESID 134 (Q): H 7.355 7.355 7.522 -0.167 RESID 135 (A): N 119.434 119.434 121.049 -1.615 RESID 135 (A): HA 5.095 5.095 5.068 0.027 RESID 135 (A): CA 51.360 51.360 50.475 0.885 RESID 135 (A): CB 24.882 24.882 22.756 2.126 RESID 135 (A): H 8.985 8.985 8.055 0.930 RESID 136 (L): N 119.835 119.835 118.798 1.037 RESID 136 (L): HA 5.473 5.473 5.432 0.041 RESID 136 (L): CA 53.880 53.880 53.749 0.131 RESID 136 (L): CB 46.228 46.228 47.096 -0.868 RESID 136 (L): H 9.024 9.024 8.790 0.234 RESID 137 (V): N 121.279 121.279 120.831 0.448 RESID 137 (V): HA 4.418 4.418 4.558 -0.140 RESID 137 (V): CA 61.158 61.158 61.362 -0.204 RESID 137 (V): CB 34.897 34.897 35.875 -0.978 RESID 137 (V): H 8.870 8.870 8.810 0.060 RESID 138 (E): N 129.089 129.089 126.304 2.785 RESID 138 (E): HA 5.008 5.008 5.162 -0.154 RESID 138 (E): CA 54.460 54.460 54.204 0.256 RESID 138 (E): CB 32.984 32.984 32.660 0.324 RESID 138 (E): H 9.263 9.263 8.903 0.360 RESID 139 (F): N 129.049 129.049 126.328 2.721 RESID 139 (F): HA 4.613 4.613 4.665 -0.052 RESID 139 (F): CA 60.037 60.037 58.930 1.107 RESID 139 (F): CB 39.579 39.579 40.182 -0.603 RESID 139 (F): H 9.440 9.440 9.337 0.103 RESID 140 (E): N 119.820 119.820 121.653 -1.833 RESID 140 (E): HA 4.042 4.042 4.236 -0.194 RESID 140 (E): CA 59.264 59.264 58.043 1.221 RESID 140 (E): CB 30.871 30.871 30.815 0.056 RESID 140 (E): H 8.695 8.695 8.723 -0.028 RESID 141 (D): N 115.192 115.192 116.759 -1.567 RESID 141 (D): HA 4.955 4.955 4.753 0.202 RESID 141 (D): CA 52.439 52.439 53.192 -0.753 RESID 141 (D): CB 45.696 45.696 43.877 1.819 RESID 141 (D): H 8.577 8.577 7.835 0.742 RESID 142 (V): N 122.159 122.159 123.685 -1.526 RESID 142 (V): HA 3.805 3.805 3.912 -0.107 RESID 142 (V): CA 64.988 64.988 64.625 0.363 RESID 142 (V): CB 32.146 32.146 32.157 -0.011 RESID 142 (V): H 8.570 8.570 8.646 -0.076 RESID 143 (L): N 121.632 121.632 120.484 1.148 RESID 143 (L): HA 4.016 4.016 4.273 -0.257 RESID 143 (L): CA 58.403 58.403 56.672 1.731 RESID 143 (L): CB 41.287 41.287 41.579 -0.292 RESID 143 (L): H 8.495 8.495 8.836 -0.341 RESID 144 (G): N 105.889 105.889 106.512 -0.623 RESID 144 (G): CA 47.195 47.195 46.761 0.434 RESID 144 (G): H 7.701 7.701 7.723 -0.022 RESID 145 (A): N 122.148 122.148 122.032 0.116 RESID 145 (A): HA 3.330 3.330 3.585 -0.255 RESID 145 (A): CA 54.949 54.949 53.354 1.595 RESID 145 (A): CB 20.889 20.889 18.555 2.334 RESID 145 (A): H 6.226 6.226 7.027 -0.801 RESID 146 (C): N 116.215 116.215 115.378 0.837 RESID 146 (C): HA 4.660 4.660 4.530 0.130 RESID 146 (C): CA 61.174 61.174 60.165 1.009 RESID 146 (C): CB 26.955 26.955 27.591 -0.636 RESID 146 (C): H 8.716 8.716 7.901 0.815 RESID 147 (N): N 118.561 118.561 117.494 1.067 RESID 147 (N): HA 4.466 4.466 4.608 -0.142 RESID 147 (N): CA 55.710 55.710 53.958 1.752 RESID 147 (N): CB 37.575 37.575 38.644 -1.069 RESID 147 (N): H 8.351 8.351 7.393 0.958 RESID 148 (A): N 123.316 123.316 121.275 2.041 RESID 148 (A): HA 2.352 2.352 2.566 -0.214 RESID 148 (A): CA 54.906 54.906 53.494 1.412 RESID 148 (A): CB 18.140 18.140 18.777 -0.637 RESID 148 (A): H 7.462 7.462 6.897 0.565 RESID 149 (V): N 117.650 117.650 116.994 0.656 RESID 149 (V): HA 3.157 3.157 3.699 -0.542 RESID 149 (V): CA 67.158 67.158 63.998 3.160 RESID 149 (V): CB 31.433 31.433 31.178 0.255 RESID 149 (V): H 8.345 8.345 7.140 1.205 RESID 150 (N): N 117.987 117.987 116.731 1.256 RESID 150 (N): HA 4.518 4.518 4.522 -0.004 RESID 150 (N): CA 56.019 56.019 54.783 1.236 RESID 150 (N): CB 41.264 41.264 38.116 3.148 RESID 150 (N): H 8.855 8.855 8.164 0.691 RESID 151 (Y): N 122.624 122.624 118.190 4.434 RESID 151 (Y): HA 4.195 4.195 4.587 -0.392 RESID 151 (Y): CA 62.179 62.179 59.657 2.522 RESID 151 (Y): CB 39.295 39.295 40.305 -1.010 RESID 151 (Y): H 8.000 8.000 7.389 0.611 RESID 152 (A): N 120.330 120.330 121.316 -0.986 RESID 152 (A): HA 4.540 4.540 4.831 -0.291 RESID 152 (A): CA 52.702 52.702 52.847 -0.145 RESID 152 (A): CB 18.676 18.676 18.834 -0.158 RESID 152 (A): H 8.070 8.070 7.427 0.643 RESID 153 (A): N 120.188 120.188 119.592 0.596 RESID 153 (A): HA 4.138 4.138 4.398 -0.260 RESID 153 (A): CA 55.003 55.003 53.570 1.433 RESID 153 (A): CB 18.465 18.465 19.306 -0.841 RESID 153 (A): H 7.500 7.500 7.769 -0.269 RESID 154 (D): N 113.070 113.070 116.593 -3.523 RESID 154 (D): HA 4.919 4.919 4.687 0.232 RESID 154 (D): CA 54.040 54.040 54.136 -0.096 RESID 154 (D): H 7.129 7.129 7.821 -0.692 RESID 155 (N): N 117.983 117.983 117.078 0.905 RESID 155 (N): HA 4.778 4.778 4.910 -0.132 RESID 155 (N): CA 52.150 52.150 52.297 -0.146 RESID 155 (N): CB 42.477 42.477 40.349 2.128 RESID 155 (N): H 7.713 7.713 7.673 0.040 RESID 156 (Q): N 117.303 117.303 118.955 -1.652 RESID 156 (Q): HA 4.409 4.409 4.241 0.168 RESID 156 (Q): CA 55.410 55.410 55.478 -0.068 RESID 156 (Q): CB 30.636 30.636 30.255 0.382 RESID 156 (Q): H 8.176 8.176 8.536 -0.360 RESID 157 (I): N 125.455 125.455 122.353 3.102 RESID 157 (I): HA 4.413 4.413 4.625 -0.212 RESID 157 (I): CA 61.461 61.461 59.157 2.304 RESID 157 (I): CB 39.105 39.105 41.278 -2.173 RESID 157 (I): H 8.918 8.918 8.474 0.444 RESID 158 (Y): N 126.365 126.365 125.719 0.646 RESID 158 (Y): HA 4.683 4.683 4.824 -0.141 RESID 158 (Y): CA 57.241 57.241 58.911 -1.670 RESID 158 (Y): CB 40.645 40.645 39.809 0.836 RESID 158 (Y): H 8.733 8.733 8.771 -0.038 RESID 159 (I): N 121.220 121.220 119.602 1.618 RESID 159 (I): HA 4.255 4.255 4.329 -0.074 RESID 159 (I): CA 60.130 60.130 61.422 -1.292 RESID 159 (I): CB 38.977 38.977 40.594 -1.617 RESID 159 (I): H 8.852 8.852 8.198 0.654 RESID 160 (A): N 131.890 131.890 120.169 11.721 RESID 160 (A): HA 4.108 4.108 4.634 -0.526 RESID 160 (A): CA 53.085 53.085 51.966 1.119 RESID 160 (A): CB 17.504 17.504 20.025 -2.521 RESID 160 (A): H 9.677 9.677 7.795 1.882 RESID 161 (G): N 101.533 101.533 105.365 -3.832 RESID 161 (G): CA 45.469 45.469 44.956 0.513 RESID 161 (G): H 8.674 8.674 8.201 0.473 RESID 162 (H): N 120.337 120.337 118.263 2.074 RESID 162 (H): HA 5.189 5.189 5.113 0.076 RESID 162 (H): CA 53.969 53.969 53.753 0.216 RESID 162 (H): CB 32.597 32.597 31.127 1.470 RESID 162 (H): H 7.966 7.966 7.909 0.057 RESID 163 (P): HA 4.268 4.268 3.565 0.703 RESID 163 (P): CA 63.310 63.310 62.432 0.878 RESID 163 (P): CB 32.169 32.169 32.049 0.120 RESID 164 (A): N 124.745 124.745 121.841 2.904 RESID 164 (A): HA 4.592 4.592 4.376 0.216 RESID 164 (A): CA 50.294 50.294 51.112 -0.818 RESID 164 (A): CB 22.720 22.720 21.808 0.912 RESID 164 (A): H 8.036 8.036 8.035 0.001 RESID 165 (F): N 118.002 118.002 115.756 2.246 RESID 165 (F): HA 4.960 4.960 4.929 0.031 RESID 165 (F): CA 57.221 57.221 57.382 -0.161 RESID 165 (F): CB 40.963 40.963 43.787 -2.824 RESID 165 (F): H 8.223 8.223 8.813 -0.590 RESID 166 (V): N 121.502 121.502 120.569 0.933 RESID 166 (V): HA 4.895 4.895 5.143 -0.248 RESID 166 (V): CA 60.829 60.829 60.682 0.147 RESID 166 (V): CB 34.855 34.855 35.405 -0.550 RESID 166 (V): H 8.614 8.614 8.652 -0.038 RESID 167 (N): N 121.446 121.446 123.633 -2.187 RESID 167 (N): HA 4.777 4.777 4.768 0.009 RESID 167 (N): CA 51.961 51.961 51.564 0.397 RESID 167 (N): CB 42.575 42.575 41.713 0.862 RESID 167 (N): H 8.360 8.360 8.588 -0.228 RESID 168 (Y): N 120.459 120.459 119.346 1.113 RESID 168 (Y): HA 4.743 4.743 4.613 0.130 RESID 168 (Y): CA 60.088 60.088 59.780 0.308 RESID 168 (Y): CB 39.235 39.235 39.280 -0.045 RESID 168 (Y): H 8.506 8.506 8.415 0.091 RESID 169 (S): N 115.466 115.466 112.960 2.506 RESID 169 (S): HA 4.791 4.791 4.859 -0.068 RESID 169 (S): CA 56.439 56.439 56.076 0.363 RESID 169 (S): CB 64.082 64.082 65.256 -1.174 RESID 169 (S): H 8.918 8.918 8.443 0.475 RESID 170 (T): HA 4.173 4.173 4.222 -0.049 RESID 170 (T): CA 63.884 63.884 63.844 0.040 RESID 170 (T): CB 69.038 69.038 68.736 0.302 RESID 171 (S): N 119.092 119.092 116.386 2.706 RESID 171 (S): HA 4.522 4.522 4.415 0.107 RESID 171 (S): CA 58.398 58.398 58.633 -0.235 RESID 171 (S): CB 64.162 64.162 63.727 0.435 RESID 171 (S): H 8.663 8.663 7.625 1.038 RESID 172 (Q): N 121.211 121.211 119.162 2.049 RESID 172 (Q): HA 4.447 4.447 4.556 -0.109 RESID 172 (Q): CA 55.788 55.788 55.641 0.147 RESID 172 (Q): CB 29.287 29.287 30.177 -0.890 RESID 172 (Q): H 8.687 8.687 8.699 -0.012 RESID 173 (K): N 116.453 116.453 121.233 -4.780 RESID 173 (K): HA 4.131 4.131 4.771 -0.640 RESID 173 (K): CA 55.751 55.751 56.082 -0.331 RESID 173 (K): CB 35.581 35.581 35.132 0.449 RESID 173 (K): H 7.513 7.513 7.462 0.051 RESID 174 (I): N 124.969 124.969 126.466 -1.497 RESID 174 (I): HA 3.834 3.834 4.286 -0.452 RESID 174 (I): CA 63.040 63.040 61.270 1.770 RESID 174 (I): CB 38.760 38.760 39.437 -0.677 RESID 174 (I): H 8.701 8.701 9.113 -0.412 RESID 175 (S): N 124.113 124.113 118.739 5.374 RESID 175 (S): H 8.692 8.692 8.436 0.256 RESID 176 (R): N 125.524 125.524 121.167 4.357 RESID 176 (R): HA 4.702 4.702 4.068 0.634 RESID 176 (R): CA 53.538 53.538 55.653 -2.115 RESID 176 (R): CB 30.088 30.088 28.045 2.043 RESID 176 (R): H 8.379 8.379 8.642 -0.263 RESID 177 (P): HA 4.343 4.343 3.239 1.104 RESID 177 (P): CA 63.660 63.660 62.178 1.482 RESID 177 (P): CB 32.134 32.134 31.798 0.336 RESID 178 (G): N 109.773 109.773 108.595 1.178 RESID 178 (G): CA 45.400 45.400 45.990 -0.590 RESID 178 (G): H 8.520 8.520 7.554 0.966 RESID 179 (D): N 120.705 120.705 119.013 1.692 RESID 179 (D): HA 4.664 4.664 4.717 -0.053 RESID 179 (D): CA 54.630 54.630 53.310 1.320 RESID 179 (D): CB 41.275 41.275 42.141 -0.866 RESID 179 (D): H 8.113 8.113 8.155 -0.042 RESID 180 (S): N 115.491 115.491 114.927 0.564 RESID 180 (S): HA 4.510 4.510 4.911 -0.401 RESID 180 (S): CA 58.400 58.400 57.779 0.621 RESID 180 (S): CB 64.095 64.095 65.073 -0.978 RESID 180 (S): H 8.278 8.278 8.473 -0.195 RESID 181 (D): N 122.472 122.472 121.455 1.017 RESID 181 (D): HA 4.690 4.690 5.109 -0.419 RESID 181 (D): CA 54.614 54.614 54.046 0.568 RESID 181 (D): CB 41.303 41.303 42.999 -1.696 RESID 181 (D): H 8.371 8.371 8.609 -0.238 RESID 182 (D): N 121.277 121.277 120.678 0.599 RESID 182 (D): HA 4.661 4.661 5.131 -0.470 RESID 182 (D): CA 54.668 54.668 53.501 1.167 RESID 182 (D): CB 41.275 41.275 42.988 -1.713 RESID 182 (D): H 8.323 8.323 8.559 -0.236 RESID 183 (S): N 116.407 116.407 116.183 0.224 RESID 183 (S): HA 4.426 4.426 4.642 -0.216 RESID 183 (S): CA 59.256 59.256 58.140 1.116 RESID 183 (S): CB 63.865 63.865 64.294 -0.429 RESID 183 (S): H 8.321 8.321 8.453 -0.132 RESID 184 (R): N 122.019 122.019 123.437 -1.418 RESID 184 (R): HA 4.420 4.420 4.536 -0.116 RESID 184 (R): CA 56.430 56.430 55.842 0.588 RESID 184 (R): CB 30.629 30.629 31.939 -1.310 RESID 184 (R): H 8.161 8.161 8.477 -0.316 RESID 185 (S): N 116.571 116.571 116.920 -0.349 RESID 185 (S): HA 4.527 4.527 4.671 -0.144 RESID 185 (S): CA 58.450 58.450 57.978 0.472 RESID 185 (S): CB 63.868 63.868 63.797 0.071 RESID 185 (S): H 8.243 8.243 8.363 -0.120 RESID 186 (V): N 120.922 120.922 120.679 0.243 RESID 186 (V): HA 4.230 4.230 4.174 0.056 RESID 186 (V): CA 62.440 62.440 61.656 0.784 RESID 186 (V): CB 32.801 32.801 32.624 0.177 RESID 186 (V): H 8.082 8.082 7.517 0.565 RESID 187 (N): N 122.174 122.174 119.304 2.870 RESID 187 (N): HA 4.864 4.864 4.730 0.134 RESID 187 (N): CA 53.390 53.390 53.039 0.351 RESID 187 (N): CB 39.361 39.361 38.489 0.872 RESID 187 (N): H 8.431 8.431 8.417 0.014 N HA C CA CB H RESID 86 (N): 2.357 -0.049 ----- 1.236 -0.564 -0.169 RESID 87 (Y): 3.029 0.110 ----- -0.951 -0.161 -0.047 RESID 88 (D): 4.027 -0.060 ----- 1.165 -0.845 0.534 RESID 89 (D): 0.479 0.091 ----- -1.033 0.194 -0.414 RESID 90 (P): ----- 0.109 ----- -0.218 -0.024 ----- RESID 91 (H): 7.471 0.039 ----- 0.663 -1.001 0.927 RESID 92 (K): -1.350 -0.049 ----- -0.157 0.063 0.275 RESID 93 (T): 6.557 -0.005 ----- 0.751 1.592 0.212 RESID 94 (P): ----- -0.023 ----- -0.571 0.434 ----- RESID 95 (A): 0.456 -1.265 ----- -0.119 2.134 0.066 RESID 96 (S): 1.216 0.409 ----- -3.470 3.056 -1.553 RESID 97 (P): ----- 0.047 ----- 0.832 0.313 ----- RESID 98 (V): 0.765 -0.317 ----- 0.592 -3.420 0.838 RESID 99 (V): 1.973 0.118 ----- -0.183 -1.001 0.483 RESID 100 (H): 1.256 0.020 ----- 0.143 1.286 0.471 RESID 101 (I): 4.472 0.349 ----- 0.359 -0.178 1.031 RESID 102 (R): 2.330 0.367 ----- -0.298 0.236 -0.092 RESID 103 (G): -0.040 ----- ----- 0.660 ----- 0.294 RESID 104 (L): -2.856 -0.031 ----- -0.222 0.401 0.110 RESID 105 (I): -0.207 0.585 ----- -4.059 1.479 -0.751 RESID 106 (D): 3.934 -0.173 ----- 1.499 -1.317 0.011 RESID 107 (G): 1.206 ----- ----- 0.388 ----- 0.803 RESID 108 (V): -0.970 0.154 ----- 0.376 -0.358 -0.833 RESID 109 (V): -3.592 0.352 ----- -0.593 2.118 0.855 RESID 110 (E): -0.832 -0.307 ----- 2.700 -0.594 0.559 RESID 111 (A): 0.083 -0.121 ----- 1.706 0.320 0.509 RESID 112 (D): -2.897 -0.250 ----- 1.730 -0.019 -0.292 RESID 113 (L): 0.240 -0.179 ----- 0.153 -0.445 -0.131 RESID 114 (V): 1.227 -0.261 ----- 1.423 -0.136 0.466 RESID 115 (E): -2.165 -0.164 ----- 0.969 0.555 -0.175 RESID 116 (A): -3.296 0.083 ----- 0.909 1.539 -0.480 RESID 117 (L): -3.647 0.290 ----- 0.372 0.337 0.126 RESID 118 (Q): -0.213 0.339 ----- 0.447 -1.673 1.013 RESID 119 (E): -0.301 -0.055 ----- 0.518 -0.103 0.128 RESID 120 (F): 1.984 -0.059 ----- 1.399 -1.844 0.229 RESID 121 (G): 2.782 ----- ----- 0.204 ----- 0.151 RESID 122 (P): ----- -0.107 ----- 0.154 -0.579 ----- RESID 123 (I): 2.448 -0.024 ----- 1.597 0.170 0.677 RESID 124 (S): 2.213 0.122 ----- 0.301 -0.407 0.346 RESID 125 (Y): 4.274 -0.067 ----- 1.208 1.127 0.159 RESID 126 (V): 1.239 0.085 ----- 0.259 -0.038 0.231 RESID 127 (V): 0.943 0.130 ----- 0.819 -0.506 0.186 RESID 128 (V): -1.766 -0.080 ----- 0.576 -1.711 0.434 RESID 129 (M): 1.376 ----- ----- ----- -0.648 -0.323 RESID 130 (P): ----- 0.093 ----- 0.743 0.951 ----- RESID 131 (K): ----- 0.035 ----- 0.793 ----- ----- RESID 132 (K): -2.698 -0.014 ----- -0.201 ----- -0.399 RESID 133 (R): -1.588 -0.026 ----- 0.542 -0.588 0.386 RESID 134 (Q): -1.198 0.452 ----- -0.964 1.382 -0.167 RESID 135 (A): -1.615 0.027 ----- 0.885 2.126 0.930 RESID 136 (L): 1.037 0.041 ----- 0.131 -0.868 0.234 RESID 137 (V): 0.448 -0.140 ----- -0.204 -0.978 0.060 RESID 138 (E): 2.785 -0.154 ----- 0.256 0.324 0.360 RESID 139 (F): 2.721 -0.052 ----- 1.107 -0.603 0.103 RESID 140 (E): -1.833 -0.194 ----- 1.221 0.056 -0.028 RESID 141 (D): -1.567 0.202 ----- -0.753 1.819 0.742 RESID 142 (V): -1.526 -0.107 ----- 0.363 -0.011 -0.076 RESID 143 (L): 1.148 -0.257 ----- 1.731 -0.292 -0.341 RESID 144 (G): -0.623 ----- ----- 0.434 ----- -0.022 RESID 145 (A): 0.116 -0.255 ----- 1.595 2.334 -0.801 RESID 146 (C): 0.837 0.130 ----- 1.009 -0.636 0.815 RESID 147 (N): 1.067 -0.142 ----- 1.752 -1.069 0.958 RESID 148 (A): 2.041 -0.214 ----- 1.412 -0.637 0.565 RESID 149 (V): 0.656 -0.542 ----- 3.160 0.255 1.205 RESID 150 (N): 1.256 -0.004 ----- 1.236 3.148 0.691 RESID 151 (Y): 4.434 -0.392 ----- 2.522 -1.010 0.611 RESID 152 (A): -0.986 -0.291 ----- -0.145 -0.158 0.643 RESID 153 (A): 0.596 -0.260 ----- 1.433 -0.841 -0.269 RESID 154 (D): -3.523 0.232 ----- -0.096 ----- -0.692 RESID 155 (N): 0.905 -0.132 ----- -0.146 2.128 0.040 RESID 156 (Q): -1.652 0.168 ----- -0.068 0.382 -0.360 RESID 157 (I): 3.102 -0.212 ----- 2.304 -2.173 0.444 RESID 158 (Y): 0.646 -0.141 ----- -1.670 0.836 -0.038 RESID 159 (I): 1.618 -0.074 ----- -1.292 -1.617 0.654 RESID 160 (A): 11.721 -0.526 ----- 1.119 -2.521 1.882 RESID 161 (G): -3.832 ----- ----- 0.513 ----- 0.473 RESID 162 (H): 2.074 0.076 ----- 0.216 1.470 0.057 RESID 163 (P): ----- 0.703 ----- 0.878 0.120 ----- RESID 164 (A): 2.904 0.216 ----- -0.818 0.912 0.001 RESID 165 (F): 2.246 0.031 ----- -0.161 -2.824 -0.590 RESID 166 (V): 0.933 -0.248 ----- 0.147 -0.550 -0.038 RESID 167 (N): -2.187 0.009 ----- 0.397 0.862 -0.228 RESID 168 (Y): 1.113 0.130 ----- 0.308 -0.045 0.091 RESID 169 (S): 2.506 -0.068 ----- 0.363 -1.174 0.475 RESID 170 (T): ----- -0.049 ----- 0.040 0.302 ----- RESID 171 (S): 2.706 0.107 ----- -0.235 0.435 1.038 RESID 172 (Q): 2.049 -0.109 ----- 0.147 -0.890 -0.012 RESID 173 (K): -4.780 -0.640 ----- -0.331 0.449 0.051 RESID 174 (I): -1.497 -0.452 ----- 1.770 -0.677 -0.412 RESID 175 (S): 5.374 ----- ----- ----- ----- 0.256 RESID 176 (R): 4.357 0.634 ----- -2.115 2.043 -0.263 RESID 177 (P): ----- 1.104 ----- 1.482 0.336 ----- RESID 178 (G): 1.178 ----- ----- -0.590 ----- 0.966 RESID 179 (D): 1.692 -0.053 ----- 1.320 -0.866 -0.042 RESID 180 (S): 0.564 -0.401 ----- 0.621 -0.978 -0.195 RESID 181 (D): 1.017 -0.419 ----- 0.568 -1.696 -0.238 RESID 182 (D): 0.599 -0.470 ----- 1.167 -1.713 -0.236 RESID 183 (S): 0.224 -0.216 ----- 1.116 -0.429 -0.132 RESID 184 (R): -1.418 -0.116 ----- 0.588 -1.310 -0.316 RESID 185 (S): -0.349 -0.144 ----- 0.472 0.071 -0.120 RESID 186 (V): 0.243 0.056 ----- 0.784 0.177 0.565 RESID 187 (N): 2.870 0.134 ----- 0.351 0.872 0.014 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 93 Average Difference: -0.808 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 107 Average Difference: 0.010 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 101 Average Difference: -0.442 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 93 Average Difference: -0.001 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 93 Average Difference: -0.174 +/- 0.524 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.743 -0.413 RESID 85 (E): CA 56.443 56.443 55.814 0.629 RESID 85 (E): CB 36.172 36.172 31.541 4.631 RESID 86 (N): N 119.520 119.520 117.646 1.874 RESID 86 (N): HA 4.698 4.698 4.694 0.004 RESID 86 (N): CA 53.187 53.187 52.361 0.827 RESID 86 (N): CB 39.214 39.214 39.876 -0.662 RESID 86 (N): H 8.492 8.492 8.375 0.117 RESID 87 (Y): N 121.070 121.070 120.748 0.322 RESID 87 (Y): HA 4.577 4.577 4.357 0.220 RESID 87 (Y): CA 57.914 57.914 58.356 -0.442 RESID 87 (Y): CB 38.717 38.717 39.052 -0.335 RESID 87 (Y): H 8.173 8.173 8.398 -0.225 RESID 88 (D): N 121.903 121.903 120.917 0.986 RESID 88 (D): HA 4.590 4.590 4.338 0.252 RESID 88 (D): CA 54.121 54.121 54.810 -0.689 RESID 88 (D): CB 41.463 41.463 41.243 0.220 RESID 88 (D): H 8.205 8.205 8.482 -0.277 RESID 89 (D): N 121.760 121.760 121.509 0.251 RESID 89 (D): HA 4.835 4.835 4.748 0.087 RESID 89 (D): CA 52.104 52.104 53.108 -1.004 RESID 89 (D): CB 41.814 41.814 41.203 0.611 RESID 89 (D): H 8.035 8.035 8.301 -0.266 RESID 90 (P): HA 4.448 4.448 4.528 -0.080 RESID 90 (P): CA 63.833 63.833 62.814 1.019 RESID 90 (P): CB 32.184 32.184 32.507 -0.323 RESID 91 (H): N 117.637 117.637 112.687 4.950 RESID 91 (H): HA 4.682 4.682 4.189 0.493 RESID 91 (H): CA 56.221 56.221 56.814 -0.593 RESID 91 (H): CB 29.264 29.264 28.297 0.967 RESID 91 (H): H 8.467 8.467 8.614 -0.147 RESID 92 (K): N 121.067 121.067 120.876 0.191 RESID 92 (K): HA 4.418 4.418 4.544 -0.126 RESID 92 (K): CA 56.110 56.110 55.875 0.235 RESID 92 (K): CB 33.133 33.133 33.827 -0.694 RESID 92 (K): H 7.923 7.923 7.921 0.002 RESID 93 (T): N 119.990 119.990 112.346 7.644 RESID 93 (T): HA 4.541 4.541 4.746 -0.205 RESID 93 (T): CA 60.550 60.550 59.655 0.895 RESID 93 (T): CB 70.341 70.341 69.835 0.506 RESID 93 (T): H 8.105 8.105 8.002 0.103 RESID 94 (P): HA 4.284 4.284 4.374 -0.090 RESID 94 (P): CA 62.477 62.477 63.206 -0.730 RESID 94 (P): CB 32.245 32.245 31.942 0.303 RESID 95 (A): N 121.588 121.588 120.350 1.238 RESID 95 (A): HA 1.942 1.942 2.973 -1.031 RESID 95 (A): CA 52.176 52.176 52.147 0.029 RESID 95 (A): CB 19.077 19.077 16.812 2.265 RESID 95 (A): H 7.689 7.689 7.672 0.017 RESID 96 (S): N 115.382 115.382 114.627 0.755 RESID 96 (S): HA 4.972 4.972 4.416 0.556 RESID 96 (S): CA 53.248 53.248 57.370 -4.122 RESID 96 (S): CB 67.028 67.028 63.720 3.308 RESID 96 (S): H 6.513 6.513 8.202 -1.689 RESID 97 (P): HA 4.618 4.618 4.522 0.096 RESID 97 (P): CA 64.555 64.555 63.895 0.659 RESID 97 (P): CB 32.140 32.140 32.047 0.093 RESID 98 (V): N 119.140 119.140 117.634 1.506 RESID 98 (V): HA 5.052 5.052 5.325 -0.273 RESID 98 (V): CA 60.937 60.937 60.509 0.428 RESID 98 (V): CB 31.783 31.783 34.974 -3.191 RESID 98 (V): H 8.573 8.573 7.619 0.954 RESID 99 (V): N 120.615 120.615 118.817 1.798 RESID 99 (V): HA 4.972 4.972 4.748 0.224 RESID 99 (V): CA 59.440 59.440 59.550 -0.110 RESID 99 (V): CB 33.979 33.979 35.006 -1.027 RESID 99 (V): H 9.500 9.500 8.972 0.528 RESID 100 (H): N 125.469 125.469 123.968 1.501 RESID 100 (H): HA 5.324 5.324 5.236 0.088 RESID 100 (H): CA 54.340 54.340 54.095 0.245 RESID 100 (H): CB 34.115 34.115 32.629 1.486 RESID 100 (H): H 9.477 9.477 9.038 0.439 RESID 101 (I): N 128.404 128.404 125.159 3.245 RESID 101 (I): HA 5.213 5.213 4.846 0.367 RESID 101 (I): CA 59.309 59.309 59.042 0.267 RESID 101 (I): CB 38.955 38.955 38.634 0.321 RESID 101 (I): H 9.384 9.384 8.584 0.800 RESID 102 (R): N 123.920 123.920 121.704 2.216 RESID 102 (R): HA 5.130 5.130 4.756 0.374 RESID 102 (R): CA 54.218 54.218 54.494 -0.276 RESID 102 (R): CB 34.282 34.282 34.097 0.185 RESID 102 (R): H 8.972 8.972 9.033 -0.061 RESID 103 (G): N 108.133 108.133 108.162 -0.029 RESID 103 (G): CA 45.876 45.876 45.313 0.563 RESID 103 (G): H 9.082 9.082 8.794 0.288 RESID 104 (L): N 116.963 116.963 119.699 -2.736 RESID 104 (L): HA 4.256 4.256 4.238 0.018 RESID 104 (L): CA 54.576 54.576 54.843 -0.267 RESID 104 (L): CB 42.832 42.832 42.319 0.513 RESID 104 (L): H 7.352 7.352 7.222 0.130 RESID 105 (I): N 115.391 115.391 115.614 -0.223 RESID 105 (I): HA 4.291 4.291 3.700 0.591 RESID 105 (I): CA 60.060 60.060 64.114 -4.054 RESID 105 (I): CB 39.592 39.592 38.063 1.529 RESID 105 (I): H 7.619 7.619 8.384 -0.765 RESID 106 (D): N 119.972 119.972 116.147 3.825 RESID 106 (D): HA 4.430 4.430 4.595 -0.165 RESID 106 (D): CA 55.770 55.770 54.295 1.475 RESID 106 (D): CB 41.147 41.147 42.455 -1.308 RESID 106 (D): H 7.998 7.998 8.025 -0.027 RESID 107 (G): N 109.601 109.601 108.752 0.849 RESID 107 (G): CA 45.444 45.444 44.888 0.556 RESID 107 (G): H 8.524 8.524 7.750 0.774 RESID 108 (V): N 120.038 120.038 120.800 -0.762 RESID 108 (V): HA 4.072 4.072 3.960 0.112 RESID 108 (V): CA 63.360 63.360 62.762 0.598 RESID 108 (V): CB 32.128 32.128 33.238 -1.110 RESID 108 (V): H 7.024 7.024 7.804 -0.780 RESID 109 (V): N 119.135 119.135 123.289 -4.154 RESID 109 (V): HA 4.799 4.799 4.369 0.430 RESID 109 (V): CA 59.127 59.127 61.029 -1.902 RESID 109 (V): CB 35.660 35.660 33.185 2.475 RESID 109 (V): H 8.880 8.880 8.198 0.682 RESID 110 (E): N 122.627 122.627 123.220 -0.593 RESID 110 (E): HA 3.607 3.607 3.948 -0.341 RESID 110 (E): CA 61.975 61.975 59.150 2.825 RESID 110 (E): CB 28.929 28.929 29.489 -0.560 RESID 110 (E): H 9.603 9.603 9.007 0.596 RESID 111 (A): N 118.291 118.291 117.662 0.629 RESID 111 (A): HA 4.072 4.072 4.215 -0.143 RESID 111 (A): CA 55.422 55.422 53.542 1.879 RESID 111 (A): CB 18.647 18.647 18.313 0.334 RESID 111 (A): H 8.604 8.604 8.105 0.499 RESID 112 (D): N 115.647 115.647 118.372 -2.725 RESID 112 (D): HA 4.476 4.476 4.763 -0.287 RESID 112 (D): CA 57.490 57.490 55.514 1.976 RESID 112 (D): CB 42.002 42.002 42.358 -0.356 RESID 112 (D): H 7.612 7.612 7.709 -0.097 RESID 113 (L): N 120.848 120.848 120.939 -0.091 RESID 113 (L): HA 3.996 3.996 4.113 -0.117 RESID 113 (L): CA 57.822 57.822 57.897 -0.075 RESID 113 (L): CB 41.117 41.117 42.276 -1.159 RESID 113 (L): H 7.319 7.319 7.463 -0.144 RESID 114 (V): N 118.911 118.911 117.513 1.398 RESID 114 (V): HA 3.368 3.368 3.629 -0.261 RESID 114 (V): CA 66.945 66.945 65.580 1.365 RESID 114 (V): CB 31.915 31.915 32.019 -0.104 RESID 114 (V): H 7.856 7.856 7.369 0.487 RESID 115 (E): N 117.004 117.004 119.051 -2.047 RESID 115 (E): HA 3.976 3.976 4.135 -0.159 RESID 115 (E): CA 59.362 59.362 58.426 0.936 RESID 115 (E): CB 29.691 29.691 29.069 0.622 RESID 115 (E): H 8.067 8.067 8.375 -0.308 RESID 116 (A): N 116.819 116.819 120.134 -3.315 RESID 116 (A): HA 4.478 4.478 4.459 0.019 RESID 116 (A): CA 54.046 54.046 53.206 0.841 RESID 116 (A): CB 21.467 21.467 20.113 1.354 RESID 116 (A): H 7.115 7.115 7.516 -0.401 RESID 117 (L): N 114.158 114.158 117.307 -3.149 RESID 117 (L): HA 5.046 5.046 4.741 0.305 RESID 117 (L): CA 55.269 55.269 54.676 0.593 RESID 117 (L): CB 43.448 43.448 43.274 0.174 RESID 117 (L): H 7.827 7.827 7.566 0.261 RESID 118 (Q): N 118.824 118.824 118.969 -0.145 RESID 118 (Q): HA 4.682 4.682 4.353 0.329 RESID 118 (Q): CA 57.942 57.942 57.467 0.475 RESID 118 (Q): CB 26.773 26.773 28.415 -1.642 RESID 118 (Q): H 8.506 8.506 7.503 1.003 RESID 119 (E): N 117.865 117.865 118.183 -0.318 RESID 119 (E): HA 3.995 3.995 4.056 -0.061 RESID 119 (E): CA 57.622 57.622 57.072 0.550 RESID 119 (E): CB 29.050 29.050 29.158 -0.108 RESID 119 (E): H 7.928 7.928 7.799 0.129 RESID 120 (F): N 118.581 118.581 116.746 1.835 RESID 120 (F): HA 4.529 4.529 4.612 -0.083 RESID 120 (F): CA 59.579 59.579 58.168 1.411 RESID 120 (F): CB 38.359 38.359 40.590 -2.231 RESID 120 (F): H 7.791 7.791 7.575 0.216 RESID 121 (G): N 107.714 107.714 105.090 2.624 RESID 121 (G): CA 44.976 44.976 44.917 0.059 RESID 121 (G): H 7.475 7.475 7.423 0.052 RESID 122 (P): HA 4.595 4.595 4.697 -0.102 RESID 122 (P): CA 63.244 63.244 63.122 0.122 RESID 122 (P): CB 32.142 32.142 32.711 -0.569 RESID 123 (I): N 125.208 125.208 122.734 2.474 RESID 123 (I): HA 3.971 3.971 3.979 -0.008 RESID 123 (I): CA 61.760 61.760 60.124 1.636 RESID 123 (I): CB 40.972 40.972 40.800 0.173 RESID 123 (I): H 8.653 8.653 7.967 0.686 RESID 124 (S): N 122.827 122.827 120.365 2.462 RESID 124 (S): HA 4.651 4.651 4.529 0.122 RESID 124 (S): CA 59.320 59.320 59.017 0.303 RESID 124 (S): CB 64.823 64.823 65.295 -0.472 RESID 124 (S): H 9.281 9.281 8.941 0.340 RESID 125 (Y): N 121.148 121.148 117.116 4.032 RESID 125 (Y): HA 4.610 4.610 4.683 -0.073 RESID 125 (Y): CA 59.112 59.112 58.076 1.036 RESID 125 (Y): CB 42.865 42.865 42.013 0.852 RESID 125 (Y): H 7.947 7.947 7.850 0.097 RESID 126 (V): N 123.893 123.893 122.442 1.451 RESID 126 (V): HA 4.749 4.749 4.739 0.010 RESID 126 (V): CA 60.531 60.531 60.638 -0.107 RESID 126 (V): CB 35.693 35.693 35.729 -0.036 RESID 126 (V): H 7.443 7.443 7.158 0.285 RESID 127 (V): N 123.239 123.239 122.238 1.001 RESID 127 (V): HA 4.454 4.454 4.353 0.101 RESID 127 (V): CA 61.115 61.115 60.084 1.032 RESID 127 (V): CB 35.840 35.840 36.660 -0.820 RESID 127 (V): H 8.917 8.917 8.688 0.229 RESID 128 (V): N 125.271 125.271 125.364 -0.093 RESID 128 (V): HA 4.261 4.261 4.351 -0.090 RESID 128 (V): CA 61.668 61.668 60.786 0.882 RESID 128 (V): CB 33.172 33.172 34.626 -1.454 RESID 128 (V): H 8.841 8.841 8.336 0.505 RESID 129 (M): N 125.802 125.802 123.308 2.494 RESID 129 (M): CB 32.578 32.578 33.407 -0.829 RESID 129 (M): H 8.705 8.705 8.969 -0.264 RESID 130 (P): HA 4.316 4.316 4.254 0.062 RESID 130 (P): CA 65.571 65.571 64.609 0.962 RESID 130 (P): CB 32.551 32.551 31.702 0.849 RESID 131 (K): HA 4.202 4.202 4.256 -0.054 RESID 131 (K): CA 58.686 58.686 57.200 1.486 RESID 132 (K): N 114.460 114.460 117.288 -2.828 RESID 132 (K): HA 4.503 4.503 4.538 -0.035 RESID 132 (K): CA 54.749 54.749 54.989 -0.240 RESID 132 (K): H 7.347 7.347 7.690 -0.343 RESID 133 (R): N 116.946 116.946 118.882 -1.936 RESID 133 (R): HA 3.941 3.941 3.956 -0.015 RESID 133 (R): CA 57.509 57.509 56.895 0.614 RESID 133 (R): CB 27.806 27.806 28.426 -0.620 RESID 133 (R): H 8.089 8.089 7.782 0.307 RESID 134 (Q): N 113.755 113.755 115.295 -1.540 RESID 134 (Q): HA 5.410 5.410 5.074 0.336 RESID 134 (Q): CA 53.558 53.558 54.440 -0.881 RESID 134 (Q): CB 35.763 35.763 34.317 1.446 RESID 134 (Q): H 7.355 7.355 7.594 -0.239 RESID 135 (A): N 119.434 119.434 120.866 -1.432 RESID 135 (A): HA 5.095 5.095 4.745 0.350 RESID 135 (A): CA 51.360 51.360 51.166 0.194 RESID 135 (A): CB 24.882 24.882 22.326 2.556 RESID 135 (A): H 8.985 8.985 8.100 0.885 RESID 136 (L): N 119.835 119.835 119.219 0.616 RESID 136 (L): HA 5.473 5.473 5.468 0.005 RESID 136 (L): CA 53.880 53.880 53.754 0.126 RESID 136 (L): CB 46.228 46.228 47.067 -0.839 RESID 136 (L): H 9.024 9.024 8.755 0.269 RESID 137 (V): N 121.279 121.279 120.535 0.744 RESID 137 (V): HA 4.418 4.418 4.561 -0.143 RESID 137 (V): CA 61.158 61.158 61.124 0.034 RESID 137 (V): CB 34.897 34.897 35.653 -0.756 RESID 137 (V): H 8.870 8.870 8.686 0.184 RESID 138 (E): N 129.089 129.089 126.744 2.345 RESID 138 (E): HA 5.008 5.008 5.154 -0.146 RESID 138 (E): CA 54.460 54.460 54.149 0.311 RESID 138 (E): CB 32.984 32.984 32.860 0.124 RESID 138 (E): H 9.263 9.263 8.999 0.264 RESID 139 (F): N 129.049 129.049 126.350 2.699 RESID 139 (F): HA 4.613 4.613 4.652 -0.039 RESID 139 (F): CA 60.037 60.037 58.873 1.164 RESID 139 (F): CB 39.579 39.579 40.222 -0.643 RESID 139 (F): H 9.440 9.440 9.344 0.096 RESID 140 (E): N 119.820 119.820 121.447 -1.627 RESID 140 (E): HA 4.042 4.042 4.239 -0.197 RESID 140 (E): CA 59.264 59.264 58.027 1.237 RESID 140 (E): CB 30.871 30.871 30.791 0.080 RESID 140 (E): H 8.695 8.695 8.708 -0.013 RESID 141 (D): N 115.192 115.192 117.005 -1.813 RESID 141 (D): HA 4.955 4.955 4.758 0.197 RESID 141 (D): CA 52.439 52.439 53.224 -0.785 RESID 141 (D): CB 45.696 45.696 43.939 1.757 RESID 141 (D): H 8.577 8.577 7.787 0.790 RESID 142 (V): N 122.159 122.159 123.004 -0.845 RESID 142 (V): HA 3.805 3.805 3.979 -0.174 RESID 142 (V): CA 64.988 64.988 64.239 0.749 RESID 142 (V): CB 32.146 32.146 32.257 -0.111 RESID 142 (V): H 8.570 8.570 8.598 -0.028 RESID 143 (L): N 121.632 121.632 120.331 1.301 RESID 143 (L): HA 4.016 4.016 4.272 -0.256 RESID 143 (L): CA 58.403 58.403 56.480 1.923 RESID 143 (L): CB 41.287 41.287 41.585 -0.298 RESID 143 (L): H 8.495 8.495 8.925 -0.430 RESID 144 (G): N 105.889 105.889 106.635 -0.746 RESID 144 (G): CA 47.195 47.195 46.759 0.436 RESID 144 (G): H 7.701 7.701 7.673 0.029 RESID 145 (A): N 122.148 122.148 121.793 0.355 RESID 145 (A): HA 3.330 3.330 3.225 0.105 RESID 145 (A): CA 54.949 54.949 53.770 1.179 RESID 145 (A): CB 20.889 20.889 18.625 2.264 RESID 145 (A): H 6.226 6.226 7.252 -1.026 RESID 146 (C): N 116.215 116.215 116.854 -0.639 RESID 146 (C): HA 4.660 4.660 4.570 0.090 RESID 146 (C): CA 61.174 61.174 60.713 0.461 RESID 146 (C): CB 26.955 26.955 27.773 -0.818 RESID 146 (C): H 8.716 8.716 7.707 1.009 RESID 147 (N): N 118.561 118.561 118.109 0.452 RESID 147 (N): HA 4.466 4.466 4.565 -0.099 RESID 147 (N): CA 55.710 55.710 54.952 0.758 RESID 147 (N): CB 37.575 37.575 38.072 -0.497 RESID 147 (N): H 8.351 8.351 7.860 0.491 RESID 148 (A): N 123.316 123.316 120.431 2.885 RESID 148 (A): HA 2.352 2.352 2.547 -0.195 RESID 148 (A): CA 54.906 54.906 53.447 1.459 RESID 148 (A): CB 18.140 18.140 19.071 -0.931 RESID 148 (A): H 7.462 7.462 6.877 0.585 RESID 149 (V): N 117.650 117.650 116.858 0.792 RESID 149 (V): HA 3.157 3.157 3.561 -0.404 RESID 149 (V): CA 67.158 67.158 64.226 2.932 RESID 149 (V): CB 31.433 31.433 31.167 0.266 RESID 149 (V): H 8.345 8.345 7.144 1.201 RESID 150 (N): N 117.987 117.987 117.588 0.399 RESID 150 (N): HA 4.518 4.518 4.459 0.059 RESID 150 (N): CA 56.019 56.019 55.602 0.417 RESID 150 (N): CB 41.264 41.264 38.604 2.660 RESID 150 (N): H 8.855 8.855 7.620 1.235 RESID 151 (Y): N 122.624 122.624 119.225 3.399 RESID 151 (Y): HA 4.195 4.195 4.499 -0.304 RESID 151 (Y): CA 62.179 62.179 59.892 2.287 RESID 151 (Y): CB 39.295 39.295 39.731 -0.436 RESID 151 (Y): H 8.000 8.000 7.332 0.668 RESID 152 (A): N 120.330 120.330 120.169 0.161 RESID 152 (A): HA 4.540 4.540 4.591 -0.051 RESID 152 (A): CA 52.702 52.702 52.616 0.086 RESID 152 (A): CB 18.676 18.676 18.566 0.110 RESID 152 (A): H 8.070 8.070 7.373 0.697 RESID 153 (A): N 120.188 120.188 119.767 0.421 RESID 153 (A): HA 4.138 4.138 4.211 -0.073 RESID 153 (A): CA 55.003 55.003 53.502 1.501 RESID 153 (A): CB 18.465 18.465 19.360 -0.895 RESID 153 (A): H 7.500 7.500 7.594 -0.094 RESID 154 (D): N 113.070 113.070 115.257 -2.187 RESID 154 (D): HA 4.919 4.919 4.731 0.188 RESID 154 (D): CA 54.040 54.040 54.192 -0.152 RESID 154 (D): H 7.129 7.129 7.907 -0.778 RESID 155 (N): N 117.983 117.983 117.699 0.284 RESID 155 (N): HA 4.778 4.778 4.947 -0.169 RESID 155 (N): CA 52.150 52.150 52.087 0.063 RESID 155 (N): CB 42.477 42.477 41.366 1.111 RESID 155 (N): H 7.713 7.713 7.435 0.278 RESID 156 (Q): N 117.303 117.303 117.913 -0.610 RESID 156 (Q): HA 4.409 4.409 4.301 0.108 RESID 156 (Q): CA 55.410 55.410 54.953 0.457 RESID 156 (Q): CB 30.636 30.636 30.257 0.379 RESID 156 (Q): H 8.176 8.176 8.288 -0.112 RESID 157 (I): N 125.455 125.455 122.389 3.066 RESID 157 (I): HA 4.413 4.413 4.649 -0.236 RESID 157 (I): CA 61.461 61.461 59.221 2.240 RESID 157 (I): CB 39.105 39.105 41.151 -2.046 RESID 157 (I): H 8.918 8.918 8.418 0.500 RESID 158 (Y): N 126.365 126.365 125.565 0.800 RESID 158 (Y): HA 4.683 4.683 4.867 -0.184 RESID 158 (Y): CA 57.241 57.241 58.817 -1.576 RESID 158 (Y): CB 40.645 40.645 39.953 0.692 RESID 158 (Y): H 8.733 8.733 8.777 -0.044 RESID 159 (I): N 121.220 121.220 118.867 2.353 RESID 159 (I): HA 4.255 4.255 4.356 -0.101 RESID 159 (I): CA 60.130 60.130 61.412 -1.282 RESID 159 (I): CB 38.977 38.977 40.655 -1.678 RESID 159 (I): H 8.852 8.852 8.221 0.631 RESID 160 (A): N 131.890 131.890 120.273 11.617 RESID 160 (A): HA 4.108 4.108 4.642 -0.534 RESID 160 (A): CA 53.085 53.085 51.943 1.143 RESID 160 (A): CB 17.504 17.504 20.019 -2.515 RESID 160 (A): H 9.677 9.677 7.906 1.771 RESID 161 (G): N 101.533 101.533 105.389 -3.856 RESID 161 (G): CA 45.469 45.469 44.932 0.537 RESID 161 (G): H 8.674 8.674 8.202 0.472 RESID 162 (H): N 120.337 120.337 118.355 1.982 RESID 162 (H): HA 5.189 5.189 5.110 0.079 RESID 162 (H): CA 53.969 53.969 53.734 0.235 RESID 162 (H): CB 32.597 32.597 31.150 1.447 RESID 162 (H): H 7.966 7.966 7.927 0.039 RESID 163 (P): HA 4.268 4.268 3.573 0.695 RESID 163 (P): CA 63.310 63.310 62.416 0.894 RESID 163 (P): CB 32.169 32.169 32.083 0.086 RESID 164 (A): N 124.745 124.745 121.573 3.172 RESID 164 (A): HA 4.592 4.592 4.320 0.272 RESID 164 (A): CA 50.294 50.294 51.046 -0.752 RESID 164 (A): CB 22.720 22.720 21.749 0.971 RESID 164 (A): H 8.036 8.036 7.953 0.083 RESID 165 (F): N 118.002 118.002 115.782 2.220 RESID 165 (F): HA 4.960 4.960 4.916 0.044 RESID 165 (F): CA 57.221 57.221 57.287 -0.066 RESID 165 (F): CB 40.963 40.963 43.708 -2.744 RESID 165 (F): H 8.223 8.223 8.782 -0.559 RESID 166 (V): N 121.502 121.502 120.700 0.802 RESID 166 (V): HA 4.895 4.895 5.162 -0.267 RESID 166 (V): CA 60.829 60.829 60.210 0.619 RESID 166 (V): CB 34.855 34.855 35.247 -0.392 RESID 166 (V): H 8.614 8.614 8.659 -0.045 RESID 167 (N): N 121.446 121.446 123.287 -1.841 RESID 167 (N): HA 4.777 4.777 4.740 0.037 RESID 167 (N): CA 51.961 51.961 51.651 0.310 RESID 167 (N): CB 42.575 42.575 41.025 1.550 RESID 167 (N): H 8.360 8.360 8.770 -0.410 RESID 168 (Y): N 120.459 120.459 119.543 0.916 RESID 168 (Y): HA 4.743 4.743 4.634 0.109 RESID 168 (Y): CA 60.088 60.088 59.664 0.424 RESID 168 (Y): CB 39.235 39.235 39.166 0.069 RESID 168 (Y): H 8.506 8.506 8.243 0.263 RESID 169 (S): N 115.466 115.466 113.972 1.494 RESID 169 (S): HA 4.791 4.791 4.795 -0.004 RESID 169 (S): CA 56.439 56.439 56.550 -0.111 RESID 169 (S): CB 64.082 64.082 65.612 -1.530 RESID 169 (S): H 8.918 8.918 8.494 0.424 RESID 170 (T): HA 4.173 4.173 4.315 -0.142 RESID 170 (T): CA 63.884 63.884 62.769 1.115 RESID 170 (T): CB 69.038 69.038 68.650 0.388 RESID 171 (S): N 119.092 119.092 117.444 1.648 RESID 171 (S): HA 4.522 4.522 4.467 0.055 RESID 171 (S): CA 58.398 58.398 58.725 -0.327 RESID 171 (S): CB 64.162 64.162 65.368 -1.206 RESID 171 (S): H 8.663 8.663 7.600 1.063 RESID 172 (Q): N 121.211 121.211 116.884 4.327 RESID 172 (Q): HA 4.447 4.447 4.512 -0.065 RESID 172 (Q): CA 55.788 55.788 55.771 0.017 RESID 172 (Q): CB 29.287 29.287 30.588 -1.301 RESID 172 (Q): H 8.687 8.687 8.710 -0.023 RESID 173 (K): N 116.453 116.453 121.122 -4.669 RESID 173 (K): HA 4.131 4.131 4.767 -0.636 RESID 173 (K): CA 55.751 55.751 55.838 -0.087 RESID 173 (K): CB 35.581 35.581 35.365 0.216 RESID 173 (K): H 7.513 7.513 7.548 -0.035 RESID 174 (I): N 124.969 124.969 125.554 -0.585 RESID 174 (I): HA 3.834 3.834 4.295 -0.461 RESID 174 (I): CA 63.040 63.040 61.313 1.727 RESID 174 (I): CB 38.760 38.760 39.496 -0.736 RESID 174 (I): H 8.701 8.701 8.940 -0.239 RESID 175 (S): N 124.113 124.113 119.467 4.646 RESID 175 (S): H 8.692 8.692 8.475 0.217 RESID 176 (R): N 125.524 125.524 123.054 2.470 RESID 176 (R): HA 4.702 4.702 4.084 0.618 RESID 176 (R): CA 53.538 53.538 55.747 -2.209 RESID 176 (R): CB 30.088 30.088 29.648 0.440 RESID 176 (R): H 8.379 8.379 8.732 -0.353 RESID 177 (P): HA 4.343 4.343 2.884 1.459 RESID 177 (P): CA 63.660 63.660 62.270 1.390 RESID 177 (P): CB 32.134 32.134 29.483 2.651 RESID 178 (G): N 109.773 109.773 108.425 1.348 RESID 178 (G): CA 45.400 45.400 44.948 0.452 RESID 178 (G): H 8.520 8.520 8.002 0.518 RESID 179 (D): N 120.705 120.705 119.681 1.024 RESID 179 (D): HA 4.664 4.664 4.765 -0.101 RESID 179 (D): CA 54.630 54.630 54.088 0.542 RESID 179 (D): CB 41.275 41.275 41.900 -0.625 RESID 179 (D): H 8.113 8.113 7.931 0.182 RESID 180 (S): N 115.491 115.491 116.514 -1.023 RESID 180 (S): HA 4.510 4.510 4.740 -0.230 RESID 180 (S): CA 58.400 58.400 57.689 0.711 RESID 180 (S): CB 64.095 64.095 65.735 -1.640 RESID 180 (S): H 8.278 8.278 8.148 0.130 RESID 181 (D): N 122.472 122.472 120.331 2.141 RESID 181 (D): HA 4.690 4.690 4.876 -0.186 RESID 181 (D): CA 54.614 54.614 53.842 0.772 RESID 181 (D): CB 41.303 41.303 42.630 -1.327 RESID 181 (D): H 8.371 8.371 8.309 0.062 RESID 182 (D): N 121.277 121.277 121.802 -0.525 RESID 182 (D): HA 4.661 4.661 4.679 -0.018 RESID 182 (D): CA 54.668 54.668 53.692 0.976 RESID 182 (D): CB 41.275 41.275 41.950 -0.675 RESID 182 (D): H 8.323 8.323 8.380 -0.057 RESID 183 (S): N 116.407 116.407 116.466 -0.059 RESID 183 (S): HA 4.426 4.426 4.357 0.069 RESID 183 (S): CA 59.256 59.256 59.770 -0.514 RESID 183 (S): CB 63.865 63.865 63.179 0.686 RESID 183 (S): H 8.321 8.321 8.303 0.018 RESID 184 (R): N 122.019 122.019 126.510 -4.491 RESID 184 (R): HA 4.420 4.420 4.608 -0.188 RESID 184 (R): CA 56.430 56.430 55.194 1.236 RESID 184 (R): CB 30.629 30.629 31.053 -0.424 RESID 184 (R): H 8.161 8.161 8.324 -0.163 RESID 185 (S): N 116.571 116.571 115.589 0.982 RESID 185 (S): HA 4.527 4.527 4.497 0.030 RESID 185 (S): CA 58.450 58.450 58.551 -0.101 RESID 185 (S): CB 63.868 63.868 63.113 0.755 RESID 185 (S): H 8.243 8.243 8.523 -0.280 RESID 186 (V): N 120.922 120.922 115.887 5.035 RESID 186 (V): HA 4.230 4.230 4.352 -0.122 RESID 186 (V): CA 62.440 62.440 59.951 2.489 RESID 186 (V): CB 32.801 32.801 34.062 -1.261 RESID 186 (V): H 8.082 8.082 7.247 0.835 RESID 187 (N): N 122.174 122.174 118.294 3.880 RESID 187 (N): HA 4.864 4.864 4.712 0.152 RESID 187 (N): CA 53.390 53.390 54.332 -0.942 RESID 187 (N): CB 39.361 39.361 39.026 0.335 RESID 187 (N): H 8.431 8.431 8.463 -0.032 N HA C CA CB H RESID 86 (N): 1.874 0.004 ----- 0.827 -0.662 0.117 RESID 87 (Y): 0.322 0.220 ----- -0.442 -0.335 -0.225 RESID 88 (D): 0.986 0.252 ----- -0.689 0.220 -0.277 RESID 89 (D): 0.251 0.087 ----- -1.004 0.611 -0.266 RESID 90 (P): ----- -0.080 ----- 1.019 -0.323 ----- RESID 91 (H): 4.950 0.493 ----- -0.593 0.967 -0.147 RESID 92 (K): 0.191 -0.126 ----- 0.235 -0.694 0.002 RESID 93 (T): 7.644 -0.205 ----- 0.895 0.506 0.103 RESID 94 (P): ----- -0.090 ----- -0.730 0.303 ----- RESID 95 (A): 1.238 -1.031 ----- 0.029 2.265 0.017 RESID 96 (S): 0.755 0.556 ----- -4.122 3.308 -1.689 RESID 97 (P): ----- 0.096 ----- 0.659 0.093 ----- RESID 98 (V): 1.506 -0.273 ----- 0.428 -3.191 0.954 RESID 99 (V): 1.798 0.224 ----- -0.110 -1.027 0.528 RESID 100 (H): 1.501 0.088 ----- 0.245 1.486 0.439 RESID 101 (I): 3.245 0.367 ----- 0.267 0.321 0.800 RESID 102 (R): 2.216 0.374 ----- -0.276 0.185 -0.061 RESID 103 (G): -0.029 ----- ----- 0.563 ----- 0.288 RESID 104 (L): -2.736 0.018 ----- -0.267 0.513 0.130 RESID 105 (I): -0.223 0.591 ----- -4.054 1.529 -0.765 RESID 106 (D): 3.825 -0.165 ----- 1.475 -1.308 -0.027 RESID 107 (G): 0.849 ----- ----- 0.556 ----- 0.774 RESID 108 (V): -0.762 0.112 ----- 0.598 -1.110 -0.780 RESID 109 (V): -4.154 0.430 ----- -1.902 2.475 0.682 RESID 110 (E): -0.593 -0.341 ----- 2.825 -0.560 0.596 RESID 111 (A): 0.629 -0.143 ----- 1.879 0.334 0.499 RESID 112 (D): -2.725 -0.287 ----- 1.976 -0.356 -0.097 RESID 113 (L): -0.091 -0.117 ----- -0.075 -1.159 -0.144 RESID 114 (V): 1.398 -0.261 ----- 1.365 -0.104 0.487 RESID 115 (E): -2.047 -0.159 ----- 0.936 0.622 -0.308 RESID 116 (A): -3.315 0.019 ----- 0.841 1.354 -0.401 RESID 117 (L): -3.149 0.305 ----- 0.593 0.174 0.261 RESID 118 (Q): -0.145 0.329 ----- 0.475 -1.642 1.003 RESID 119 (E): -0.318 -0.061 ----- 0.550 -0.108 0.129 RESID 120 (F): 1.835 -0.083 ----- 1.411 -2.231 0.216 RESID 121 (G): 2.624 ----- ----- 0.059 ----- 0.052 RESID 122 (P): ----- -0.102 ----- 0.122 -0.569 ----- RESID 123 (I): 2.474 -0.008 ----- 1.636 0.173 0.686 RESID 124 (S): 2.462 0.122 ----- 0.303 -0.472 0.340 RESID 125 (Y): 4.032 -0.073 ----- 1.036 0.852 0.097 RESID 126 (V): 1.451 0.010 ----- -0.107 -0.036 0.285 RESID 127 (V): 1.001 0.101 ----- 1.032 -0.820 0.229 RESID 128 (V): -0.093 -0.090 ----- 0.882 -1.454 0.505 RESID 129 (M): 2.494 ----- ----- ----- -0.829 -0.264 RESID 130 (P): ----- 0.062 ----- 0.962 0.849 ----- RESID 131 (K): ----- -0.054 ----- 1.486 ----- ----- RESID 132 (K): -2.828 -0.035 ----- -0.240 ----- -0.343 RESID 133 (R): -1.936 -0.015 ----- 0.614 -0.620 0.307 RESID 134 (Q): -1.540 0.336 ----- -0.881 1.446 -0.239 RESID 135 (A): -1.432 0.350 ----- 0.194 2.556 0.885 RESID 136 (L): 0.616 0.005 ----- 0.126 -0.839 0.269 RESID 137 (V): 0.744 -0.143 ----- 0.034 -0.756 0.184 RESID 138 (E): 2.345 -0.146 ----- 0.311 0.124 0.264 RESID 139 (F): 2.699 -0.039 ----- 1.164 -0.643 0.096 RESID 140 (E): -1.627 -0.197 ----- 1.237 0.080 -0.013 RESID 141 (D): -1.813 0.197 ----- -0.785 1.757 0.790 RESID 142 (V): -0.845 -0.174 ----- 0.749 -0.111 -0.028 RESID 143 (L): 1.301 -0.256 ----- 1.923 -0.298 -0.430 RESID 144 (G): -0.746 ----- ----- 0.436 ----- 0.029 RESID 145 (A): 0.355 0.105 ----- 1.179 2.264 -1.026 RESID 146 (C): -0.639 0.090 ----- 0.461 -0.818 1.009 RESID 147 (N): 0.452 -0.099 ----- 0.758 -0.497 0.491 RESID 148 (A): 2.885 -0.195 ----- 1.459 -0.931 0.585 RESID 149 (V): 0.792 -0.404 ----- 2.932 0.266 1.201 RESID 150 (N): 0.399 0.059 ----- 0.417 2.660 1.235 RESID 151 (Y): 3.399 -0.304 ----- 2.287 -0.436 0.668 RESID 152 (A): 0.161 -0.051 ----- 0.086 0.110 0.697 RESID 153 (A): 0.421 -0.073 ----- 1.501 -0.895 -0.094 RESID 154 (D): -2.187 0.188 ----- -0.152 ----- -0.778 RESID 155 (N): 0.284 -0.169 ----- 0.063 1.111 0.278 RESID 156 (Q): -0.610 0.108 ----- 0.457 0.379 -0.112 RESID 157 (I): 3.066 -0.236 ----- 2.240 -2.046 0.500 RESID 158 (Y): 0.800 -0.184 ----- -1.576 0.692 -0.044 RESID 159 (I): 2.353 -0.101 ----- -1.282 -1.678 0.631 RESID 160 (A): 11.617 -0.534 ----- 1.143 -2.515 1.771 RESID 161 (G): -3.856 ----- ----- 0.537 ----- 0.472 RESID 162 (H): 1.982 0.079 ----- 0.235 1.447 0.039 RESID 163 (P): ----- 0.695 ----- 0.894 0.086 ----- RESID 164 (A): 3.172 0.272 ----- -0.752 0.971 0.083 RESID 165 (F): 2.220 0.044 ----- -0.066 -2.744 -0.559 RESID 166 (V): 0.802 -0.267 ----- 0.619 -0.392 -0.045 RESID 167 (N): -1.841 0.037 ----- 0.310 1.550 -0.410 RESID 168 (Y): 0.916 0.109 ----- 0.424 0.069 0.263 RESID 169 (S): 1.494 -0.004 ----- -0.111 -1.530 0.424 RESID 170 (T): ----- -0.142 ----- 1.115 0.388 ----- RESID 171 (S): 1.648 0.055 ----- -0.327 -1.206 1.063 RESID 172 (Q): 4.327 -0.065 ----- 0.017 -1.301 -0.023 RESID 173 (K): -4.669 -0.636 ----- -0.087 0.216 -0.035 RESID 174 (I): -0.585 -0.461 ----- 1.727 -0.736 -0.239 RESID 175 (S): 4.646 ----- ----- ----- ----- 0.217 RESID 176 (R): 2.470 0.618 ----- -2.209 0.440 -0.353 RESID 177 (P): ----- 1.459 ----- 1.390 2.651 ----- RESID 178 (G): 1.348 ----- ----- 0.452 ----- 0.518 RESID 179 (D): 1.024 -0.101 ----- 0.542 -0.625 0.182 RESID 180 (S): -1.023 -0.230 ----- 0.711 -1.640 0.130 RESID 181 (D): 2.141 -0.186 ----- 0.772 -1.327 0.062 RESID 182 (D): -0.525 -0.018 ----- 0.976 -0.675 -0.057 RESID 183 (S): -0.059 0.069 ----- -0.514 0.686 0.018 RESID 184 (R): -4.491 -0.188 ----- 1.236 -0.424 -0.163 RESID 185 (S): 0.982 0.030 ----- -0.101 0.755 -0.280 RESID 186 (V): 5.035 -0.122 ----- 2.489 -1.261 0.835 RESID 187 (N): 3.880 0.152 ----- -0.942 0.335 -0.032 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 93 Average Difference: -0.782 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 107 Average Difference: -0.023 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 101 Average Difference: -0.402 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 93 Average Difference: -0.009 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 93 Average Difference: -0.168 +/- 0.518 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.708 -0.378 RESID 85 (E): CA 56.443 56.443 55.421 1.022 RESID 85 (E): CB 36.172 36.172 33.209 2.963 RESID 86 (N): N 119.520 119.520 118.470 1.050 RESID 86 (N): HA 4.698 4.698 4.558 0.140 RESID 86 (N): CA 53.187 53.187 53.076 0.111 RESID 86 (N): CB 39.214 39.214 39.662 -0.448 RESID 86 (N): H 8.492 8.492 8.502 -0.010 RESID 87 (Y): N 121.070 121.070 119.431 1.639 RESID 87 (Y): HA 4.577 4.577 4.643 -0.066 RESID 87 (Y): CA 57.914 57.914 57.149 0.765 RESID 87 (Y): CB 38.717 38.717 40.074 -1.357 RESID 87 (Y): H 8.173 8.173 7.592 0.581 RESID 88 (D): N 121.903 121.903 121.469 0.434 RESID 88 (D): HA 4.590 4.590 4.620 -0.030 RESID 88 (D): CA 54.121 54.121 53.942 0.179 RESID 88 (D): CB 41.463 41.463 41.736 -0.273 RESID 88 (D): H 8.205 8.205 8.504 -0.299 RESID 89 (D): N 121.760 121.760 121.705 0.055 RESID 89 (D): HA 4.835 4.835 4.370 0.465 RESID 89 (D): CA 52.104 52.104 54.489 -2.385 RESID 89 (D): CB 41.814 41.814 39.519 2.295 RESID 89 (D): H 8.035 8.035 8.593 -0.558 RESID 90 (P): HA 4.448 4.448 4.274 0.174 RESID 90 (P): CA 63.833 63.833 64.407 -0.574 RESID 90 (P): CB 32.184 32.184 32.226 -0.042 RESID 91 (H): N 117.637 117.637 110.394 7.243 RESID 91 (H): HA 4.682 4.682 4.709 -0.027 RESID 91 (H): CA 56.221 56.221 54.998 1.223 RESID 91 (H): CB 29.264 29.264 30.318 -1.054 RESID 91 (H): H 8.467 8.467 7.746 0.721 RESID 92 (K): N 121.067 121.067 121.434 -0.367 RESID 92 (K): HA 4.418 4.418 4.486 -0.068 RESID 92 (K): CA 56.110 56.110 56.626 -0.516 RESID 92 (K): CB 33.133 33.133 33.099 0.034 RESID 92 (K): H 7.923 7.923 8.015 -0.092 RESID 93 (T): N 119.990 119.990 111.889 8.101 RESID 93 (T): HA 4.541 4.541 4.701 -0.160 RESID 93 (T): CA 60.550 60.550 59.152 1.398 RESID 93 (T): CB 70.341 70.341 70.849 -0.508 RESID 93 (T): H 8.105 8.105 8.249 -0.144 RESID 94 (P): HA 4.284 4.284 4.372 -0.088 RESID 94 (P): CA 62.477 62.477 63.259 -0.782 RESID 94 (P): CB 32.245 32.245 31.725 0.520 RESID 95 (A): N 121.588 121.588 121.291 0.297 RESID 95 (A): HA 1.942 1.942 3.034 -1.092 RESID 95 (A): CA 52.176 52.176 52.156 0.020 RESID 95 (A): CB 19.077 19.077 17.203 1.874 RESID 95 (A): H 7.689 7.689 7.556 0.133 RESID 96 (S): N 115.382 115.382 114.182 1.200 RESID 96 (S): HA 4.972 4.972 4.485 0.487 RESID 96 (S): CA 53.248 53.248 57.645 -4.397 RESID 96 (S): CB 67.028 67.028 63.682 3.346 RESID 96 (S): H 6.513 6.513 8.168 -1.655 RESID 97 (P): HA 4.618 4.618 4.513 0.105 RESID 97 (P): CA 64.555 64.555 63.903 0.652 RESID 97 (P): CB 32.140 32.140 32.244 -0.104 RESID 98 (V): N 119.140 119.140 118.483 0.657 RESID 98 (V): HA 5.052 5.052 5.322 -0.270 RESID 98 (V): CA 60.937 60.937 61.115 -0.178 RESID 98 (V): CB 31.783 31.783 34.156 -2.373 RESID 98 (V): H 8.573 8.573 7.513 1.060 RESID 99 (V): N 120.615 120.615 117.957 2.658 RESID 99 (V): HA 4.972 4.972 4.924 0.048 RESID 99 (V): CA 59.440 59.440 59.487 -0.047 RESID 99 (V): CB 33.979 33.979 35.438 -1.459 RESID 99 (V): H 9.500 9.500 9.053 0.447 RESID 100 (H): N 125.469 125.469 124.379 1.090 RESID 100 (H): HA 5.324 5.324 5.227 0.097 RESID 100 (H): CA 54.340 54.340 54.186 0.154 RESID 100 (H): CB 34.115 34.115 32.573 1.542 RESID 100 (H): H 9.477 9.477 9.069 0.408 RESID 101 (I): N 128.404 128.404 125.053 3.351 RESID 101 (I): HA 5.213 5.213 4.794 0.419 RESID 101 (I): CA 59.309 59.309 59.144 0.165 RESID 101 (I): CB 38.955 38.955 38.576 0.379 RESID 101 (I): H 9.384 9.384 8.551 0.833 RESID 102 (R): N 123.920 123.920 121.966 1.954 RESID 102 (R): HA 5.130 5.130 4.724 0.406 RESID 102 (R): CA 54.218 54.218 54.550 -0.332 RESID 102 (R): CB 34.282 34.282 34.100 0.182 RESID 102 (R): H 8.972 8.972 9.055 -0.083 RESID 103 (G): N 108.133 108.133 108.326 -0.193 RESID 103 (G): CA 45.876 45.876 45.233 0.643 RESID 103 (G): H 9.082 9.082 8.780 0.302 RESID 104 (L): N 116.963 116.963 119.818 -2.855 RESID 104 (L): HA 4.256 4.256 4.267 -0.011 RESID 104 (L): CA 54.576 54.576 54.772 -0.196 RESID 104 (L): CB 42.832 42.832 42.408 0.423 RESID 104 (L): H 7.352 7.352 7.239 0.113 RESID 105 (I): N 115.391 115.391 116.035 -0.644 RESID 105 (I): HA 4.291 4.291 3.675 0.616 RESID 105 (I): CA 60.060 60.060 64.234 -4.174 RESID 105 (I): CB 39.592 39.592 38.046 1.546 RESID 105 (I): H 7.619 7.619 8.415 -0.796 RESID 106 (D): N 119.972 119.972 116.089 3.883 RESID 106 (D): HA 4.430 4.430 4.601 -0.171 RESID 106 (D): CA 55.770 55.770 54.312 1.458 RESID 106 (D): CB 41.147 41.147 42.408 -1.261 RESID 106 (D): H 7.998 7.998 8.032 -0.034 RESID 107 (G): N 109.601 109.601 108.407 1.194 RESID 107 (G): CA 45.444 45.444 45.065 0.379 RESID 107 (G): H 8.524 8.524 7.716 0.808 RESID 108 (V): N 120.038 120.038 121.095 -1.057 RESID 108 (V): HA 4.072 4.072 3.920 0.152 RESID 108 (V): CA 63.360 63.360 62.974 0.386 RESID 108 (V): CB 32.128 32.128 32.474 -0.346 RESID 108 (V): H 7.024 7.024 7.853 -0.829 RESID 109 (V): N 119.135 119.135 123.411 -4.276 RESID 109 (V): HA 4.799 4.799 4.444 0.355 RESID 109 (V): CA 59.127 59.127 59.742 -0.615 RESID 109 (V): CB 35.660 35.660 33.396 2.264 RESID 109 (V): H 8.880 8.880 7.985 0.895 RESID 110 (E): N 122.627 122.627 122.957 -0.330 RESID 110 (E): HA 3.607 3.607 3.927 -0.320 RESID 110 (E): CA 61.975 61.975 59.272 2.704 RESID 110 (E): CB 28.929 28.929 29.516 -0.587 RESID 110 (E): H 9.603 9.603 9.026 0.577 RESID 111 (A): N 118.291 118.291 118.000 0.291 RESID 111 (A): HA 4.072 4.072 4.200 -0.128 RESID 111 (A): CA 55.422 55.422 53.653 1.769 RESID 111 (A): CB 18.647 18.647 18.341 0.306 RESID 111 (A): H 8.604 8.604 8.095 0.509 RESID 112 (D): N 115.647 115.647 118.717 -3.070 RESID 112 (D): HA 4.476 4.476 4.708 -0.232 RESID 112 (D): CA 57.490 57.490 55.868 1.621 RESID 112 (D): CB 42.002 42.002 41.997 0.005 RESID 112 (D): H 7.612 7.612 7.794 -0.182 RESID 113 (L): N 120.848 120.848 120.821 0.027 RESID 113 (L): HA 3.996 3.996 4.153 -0.157 RESID 113 (L): CA 57.822 57.822 57.704 0.118 RESID 113 (L): CB 41.117 41.117 42.230 -1.113 RESID 113 (L): H 7.319 7.319 7.372 -0.053 RESID 114 (V): N 118.911 118.911 117.418 1.493 RESID 114 (V): HA 3.368 3.368 3.669 -0.301 RESID 114 (V): CA 66.945 66.945 65.391 1.554 RESID 114 (V): CB 31.915 31.915 31.577 0.338 RESID 114 (V): H 7.856 7.856 7.333 0.523 RESID 115 (E): N 117.004 117.004 119.210 -2.206 RESID 115 (E): HA 3.976 3.976 4.180 -0.204 RESID 115 (E): CA 59.362 59.362 58.351 1.011 RESID 115 (E): CB 29.691 29.691 29.251 0.440 RESID 115 (E): H 8.067 8.067 8.270 -0.203 RESID 116 (A): N 116.819 116.819 120.071 -3.252 RESID 116 (A): HA 4.478 4.478 4.403 0.075 RESID 116 (A): CA 54.046 54.046 53.107 0.939 RESID 116 (A): CB 21.467 21.467 19.936 1.530 RESID 116 (A): H 7.115 7.115 7.602 -0.487 RESID 117 (L): N 114.158 114.158 117.768 -3.610 RESID 117 (L): HA 5.046 5.046 4.733 0.313 RESID 117 (L): CA 55.269 55.269 54.929 0.340 RESID 117 (L): CB 43.448 43.448 43.175 0.273 RESID 117 (L): H 7.827 7.827 7.727 0.100 RESID 118 (Q): N 118.824 118.824 119.133 -0.309 RESID 118 (Q): HA 4.682 4.682 4.352 0.330 RESID 118 (Q): CA 57.942 57.942 57.547 0.395 RESID 118 (Q): CB 26.773 26.773 28.434 -1.661 RESID 118 (Q): H 8.506 8.506 7.504 1.002 RESID 119 (E): N 117.865 117.865 118.259 -0.394 RESID 119 (E): HA 3.995 3.995 4.056 -0.061 RESID 119 (E): CA 57.622 57.622 57.273 0.349 RESID 119 (E): CB 29.050 29.050 29.166 -0.116 RESID 119 (E): H 7.928 7.928 7.800 0.128 RESID 120 (F): N 118.581 118.581 116.616 1.965 RESID 120 (F): HA 4.529 4.529 4.561 -0.032 RESID 120 (F): CA 59.579 59.579 58.270 1.309 RESID 120 (F): CB 38.359 38.359 40.089 -1.730 RESID 120 (F): H 7.791 7.791 7.479 0.312 RESID 121 (G): N 107.714 107.714 104.865 2.849 RESID 121 (G): CA 44.976 44.976 44.745 0.231 RESID 121 (G): H 7.475 7.475 7.323 0.152 RESID 122 (P): HA 4.595 4.595 4.672 -0.077 RESID 122 (P): CA 63.244 63.244 63.252 -0.008 RESID 122 (P): CB 32.142 32.142 32.693 -0.551 RESID 123 (I): N 125.208 125.208 123.004 2.204 RESID 123 (I): HA 3.971 3.971 4.047 -0.076 RESID 123 (I): CA 61.760 61.760 60.062 1.698 RESID 123 (I): CB 40.972 40.972 40.747 0.225 RESID 123 (I): H 8.653 8.653 7.993 0.660 RESID 124 (S): N 122.827 122.827 121.506 1.321 RESID 124 (S): HA 4.651 4.651 4.497 0.154 RESID 124 (S): CA 59.320 59.320 58.903 0.417 RESID 124 (S): CB 64.823 64.823 64.821 0.002 RESID 124 (S): H 9.281 9.281 8.933 0.348 RESID 125 (Y): N 121.148 121.148 117.856 3.292 RESID 125 (Y): HA 4.610 4.610 4.690 -0.080 RESID 125 (Y): CA 59.112 59.112 58.383 0.729 RESID 125 (Y): CB 42.865 42.865 41.651 1.214 RESID 125 (Y): H 7.947 7.947 7.921 0.026 RESID 126 (V): N 123.893 123.893 122.370 1.523 RESID 126 (V): HA 4.749 4.749 4.741 0.008 RESID 126 (V): CA 60.531 60.531 60.364 0.167 RESID 126 (V): CB 35.693 35.693 35.698 -0.005 RESID 126 (V): H 7.443 7.443 7.227 0.216 RESID 127 (V): N 123.239 123.239 122.568 0.671 RESID 127 (V): HA 4.454 4.454 4.374 0.080 RESID 127 (V): CA 61.115 61.115 60.218 0.897 RESID 127 (V): CB 35.840 35.840 36.457 -0.617 RESID 127 (V): H 8.917 8.917 8.866 0.051 RESID 128 (V): N 125.271 125.271 125.815 -0.544 RESID 128 (V): HA 4.261 4.261 4.345 -0.084 RESID 128 (V): CA 61.668 61.668 61.395 0.273 RESID 128 (V): CB 33.172 33.172 35.161 -1.989 RESID 128 (V): H 8.841 8.841 8.440 0.401 RESID 129 (M): N 125.802 125.802 122.479 3.323 RESID 129 (M): CB 32.578 32.578 33.558 -0.980 RESID 129 (M): H 8.705 8.705 8.826 -0.121 RESID 130 (P): HA 4.316 4.316 4.226 0.090 RESID 130 (P): CA 65.571 65.571 64.875 0.696 RESID 130 (P): CB 32.551 32.551 31.086 1.465 RESID 131 (K): HA 4.202 4.202 4.262 -0.060 RESID 131 (K): CA 58.686 58.686 57.670 1.016 RESID 132 (K): N 114.460 114.460 117.986 -3.526 RESID 132 (K): HA 4.503 4.503 4.538 -0.035 RESID 132 (K): CA 54.749 54.749 55.005 -0.256 RESID 132 (K): H 7.347 7.347 7.777 -0.430 RESID 133 (R): N 116.946 116.946 118.948 -2.002 RESID 133 (R): HA 3.941 3.941 3.953 -0.012 RESID 133 (R): CA 57.509 57.509 56.989 0.520 RESID 133 (R): CB 27.806 27.806 28.381 -0.575 RESID 133 (R): H 8.089 8.089 7.690 0.399 RESID 134 (Q): N 113.755 113.755 114.875 -1.120 RESID 134 (Q): HA 5.410 5.410 4.983 0.427 RESID 134 (Q): CA 53.558 53.558 54.557 -0.999 RESID 134 (Q): CB 35.763 35.763 34.397 1.367 RESID 134 (Q): H 7.355 7.355 7.529 -0.174 RESID 135 (A): N 119.434 119.434 120.767 -1.333 RESID 135 (A): HA 5.095 5.095 4.751 0.344 RESID 135 (A): CA 51.360 51.360 51.237 0.123 RESID 135 (A): CB 24.882 24.882 22.272 2.610 RESID 135 (A): H 8.985 8.985 8.113 0.872 RESID 136 (L): N 119.835 119.835 119.139 0.696 RESID 136 (L): HA 5.473 5.473 5.439 0.034 RESID 136 (L): CA 53.880 53.880 53.839 0.041 RESID 136 (L): CB 46.228 46.228 47.053 -0.826 RESID 136 (L): H 9.024 9.024 8.822 0.202 RESID 137 (V): N 121.279 121.279 120.620 0.659 RESID 137 (V): HA 4.418 4.418 4.560 -0.142 RESID 137 (V): CA 61.158 61.158 61.013 0.145 RESID 137 (V): CB 34.897 34.897 35.698 -0.801 RESID 137 (V): H 8.870 8.870 8.789 0.081 RESID 138 (E): N 129.089 129.089 126.466 2.623 RESID 138 (E): HA 5.008 5.008 5.144 -0.136 RESID 138 (E): CA 54.460 54.460 54.117 0.343 RESID 138 (E): CB 32.984 32.984 32.844 0.140 RESID 138 (E): H 9.263 9.263 8.949 0.314 RESID 139 (F): N 129.049 129.049 126.318 2.731 RESID 139 (F): HA 4.613 4.613 4.626 -0.013 RESID 139 (F): CA 60.037 60.037 59.022 1.015 RESID 139 (F): CB 39.579 39.579 40.140 -0.561 RESID 139 (F): H 9.440 9.440 9.375 0.065 RESID 140 (E): N 119.820 119.820 121.453 -1.633 RESID 140 (E): HA 4.042 4.042 4.198 -0.156 RESID 140 (E): CA 59.264 59.264 58.301 0.963 RESID 140 (E): CB 30.871 30.871 30.645 0.226 RESID 140 (E): H 8.695 8.695 8.691 0.004 RESID 141 (D): N 115.192 115.192 115.619 -0.427 RESID 141 (D): HA 4.955 4.955 4.724 0.231 RESID 141 (D): CA 52.439 52.439 53.421 -0.982 RESID 141 (D): CB 45.696 45.696 43.493 2.203 RESID 141 (D): H 8.577 8.577 7.755 0.822 RESID 142 (V): N 122.159 122.159 120.208 1.951 RESID 142 (V): HA 3.805 3.805 4.004 -0.199 RESID 142 (V): CA 64.988 64.988 64.236 0.752 RESID 142 (V): CB 32.146 32.146 31.748 0.398 RESID 142 (V): H 8.570 8.570 8.575 -0.005 RESID 143 (L): N 121.632 121.632 120.740 0.892 RESID 143 (L): HA 4.016 4.016 4.169 -0.153 RESID 143 (L): CA 58.403 58.403 57.314 1.089 RESID 143 (L): CB 41.287 41.287 41.654 -0.367 RESID 143 (L): H 8.495 8.495 8.416 0.079 RESID 144 (G): N 105.889 105.889 104.896 0.993 RESID 144 (G): CA 47.195 47.195 46.137 1.058 RESID 144 (G): H 7.701 7.701 7.698 0.003 RESID 145 (A): N 122.148 122.148 121.806 0.342 RESID 145 (A): HA 3.330 3.330 3.465 -0.135 RESID 145 (A): CA 54.949 54.949 53.823 1.126 RESID 145 (A): CB 20.889 20.889 18.569 2.320 RESID 145 (A): H 6.226 6.226 7.124 -0.898 RESID 146 (C): N 116.215 116.215 115.640 0.575 RESID 146 (C): HA 4.660 4.660 4.692 -0.032 RESID 146 (C): CA 61.174 61.174 60.089 1.085 RESID 146 (C): CB 26.955 26.955 26.701 0.254 RESID 146 (C): H 8.716 8.716 8.198 0.518 RESID 147 (N): N 118.561 118.561 117.196 1.365 RESID 147 (N): HA 4.466 4.466 4.587 -0.121 RESID 147 (N): CA 55.710 55.710 53.639 2.071 RESID 147 (N): CB 37.575 37.575 38.864 -1.289 RESID 147 (N): H 8.351 8.351 7.373 0.978 RESID 148 (A): N 123.316 123.316 121.435 1.881 RESID 148 (A): HA 2.352 2.352 2.414 -0.062 RESID 148 (A): CA 54.906 54.906 53.255 1.651 RESID 148 (A): CB 18.140 18.140 19.030 -0.890 RESID 148 (A): H 7.462 7.462 6.877 0.585 RESID 149 (V): N 117.650 117.650 116.962 0.688 RESID 149 (V): HA 3.157 3.157 3.596 -0.439 RESID 149 (V): CA 67.158 67.158 64.031 3.127 RESID 149 (V): CB 31.433 31.433 31.076 0.357 RESID 149 (V): H 8.345 8.345 7.091 1.254 RESID 150 (N): N 117.987 117.987 116.377 1.610 RESID 150 (N): HA 4.518 4.518 4.502 0.016 RESID 150 (N): CA 56.019 56.019 54.818 1.202 RESID 150 (N): CB 41.264 41.264 37.990 3.274 RESID 150 (N): H 8.855 8.855 8.155 0.700 RESID 151 (Y): N 122.624 122.624 118.578 4.046 RESID 151 (Y): HA 4.195 4.195 4.576 -0.381 RESID 151 (Y): CA 62.179 62.179 59.656 2.523 RESID 151 (Y): CB 39.295 39.295 40.185 -0.890 RESID 151 (Y): H 8.000 8.000 7.403 0.597 RESID 152 (A): N 120.330 120.330 120.883 -0.553 RESID 152 (A): HA 4.540 4.540 4.654 -0.114 RESID 152 (A): CA 52.702 52.702 52.813 -0.111 RESID 152 (A): CB 18.676 18.676 18.665 0.011 RESID 152 (A): H 8.070 8.070 7.412 0.658 RESID 153 (A): N 120.188 120.188 119.273 0.915 RESID 153 (A): HA 4.138 4.138 4.270 -0.132 RESID 153 (A): CA 55.003 55.003 53.258 1.745 RESID 153 (A): CB 18.465 18.465 19.223 -0.758 RESID 153 (A): H 7.500 7.500 7.615 -0.115 RESID 154 (D): N 113.070 113.070 115.897 -2.827 RESID 154 (D): HA 4.919 4.919 4.648 0.271 RESID 154 (D): CA 54.040 54.040 54.062 -0.022 RESID 154 (D): H 7.129 7.129 7.778 -0.649 RESID 155 (N): N 117.983 117.983 117.546 0.437 RESID 155 (N): HA 4.778 4.778 4.956 -0.178 RESID 155 (N): CA 52.150 52.150 52.225 -0.075 RESID 155 (N): CB 42.477 42.477 41.605 0.872 RESID 155 (N): H 7.713 7.713 7.634 0.079 RESID 156 (Q): N 117.303 117.303 118.168 -0.865 RESID 156 (Q): HA 4.409 4.409 4.309 0.100 RESID 156 (Q): CA 55.410 55.410 55.084 0.326 RESID 156 (Q): CB 30.636 30.636 30.076 0.560 RESID 156 (Q): H 8.176 8.176 8.294 -0.118 RESID 157 (I): N 125.455 125.455 122.806 2.649 RESID 157 (I): HA 4.413 4.413 4.676 -0.263 RESID 157 (I): CA 61.461 61.461 59.188 2.273 RESID 157 (I): CB 39.105 39.105 41.038 -1.933 RESID 157 (I): H 8.918 8.918 8.529 0.389 RESID 158 (Y): N 126.365 126.365 126.033 0.332 RESID 158 (Y): HA 4.683 4.683 4.836 -0.153 RESID 158 (Y): CA 57.241 57.241 58.968 -1.727 RESID 158 (Y): CB 40.645 40.645 39.782 0.863 RESID 158 (Y): H 8.733 8.733 8.827 -0.094 RESID 159 (I): N 121.220 121.220 119.889 1.331 RESID 159 (I): HA 4.255 4.255 4.339 -0.084 RESID 159 (I): CA 60.130 60.130 61.420 -1.290 RESID 159 (I): CB 38.977 38.977 40.620 -1.643 RESID 159 (I): H 8.852 8.852 8.195 0.657 RESID 160 (A): N 131.890 131.890 120.314 11.576 RESID 160 (A): HA 4.108 4.108 4.643 -0.535 RESID 160 (A): CA 53.085 53.085 51.923 1.161 RESID 160 (A): CB 17.504 17.504 19.994 -2.490 RESID 160 (A): H 9.677 9.677 7.808 1.869 RESID 161 (G): N 101.533 101.533 105.336 -3.803 RESID 161 (G): CA 45.469 45.469 44.973 0.496 RESID 161 (G): H 8.674 8.674 8.200 0.474 RESID 162 (H): N 120.337 120.337 118.122 2.215 RESID 162 (H): HA 5.189 5.189 5.111 0.078 RESID 162 (H): CA 53.969 53.969 53.771 0.198 RESID 162 (H): CB 32.597 32.597 31.131 1.466 RESID 162 (H): H 7.966 7.966 7.889 0.077 RESID 163 (P): HA 4.268 4.268 3.676 0.592 RESID 163 (P): CA 63.310 63.310 62.384 0.926 RESID 163 (P): CB 32.169 32.169 32.002 0.167 RESID 164 (A): N 124.745 124.745 122.198 2.547 RESID 164 (A): HA 4.592 4.592 4.312 0.280 RESID 164 (A): CA 50.294 50.294 50.904 -0.610 RESID 164 (A): CB 22.720 22.720 21.916 0.804 RESID 164 (A): H 8.036 8.036 8.123 -0.087 RESID 165 (F): N 118.002 118.002 115.717 2.285 RESID 165 (F): HA 4.960 4.960 4.921 0.039 RESID 165 (F): CA 57.221 57.221 57.265 -0.044 RESID 165 (F): CB 40.963 40.963 43.628 -2.665 RESID 165 (F): H 8.223 8.223 8.770 -0.547 RESID 166 (V): N 121.502 121.502 120.480 1.022 RESID 166 (V): HA 4.895 4.895 5.202 -0.307 RESID 166 (V): CA 60.829 60.829 60.138 0.691 RESID 166 (V): CB 34.855 34.855 35.370 -0.515 RESID 166 (V): H 8.614 8.614 8.655 -0.041 RESID 167 (N): N 121.446 121.446 123.166 -1.720 RESID 167 (N): HA 4.777 4.777 4.769 0.008 RESID 167 (N): CA 51.961 51.961 52.067 -0.106 RESID 167 (N): CB 42.575 42.575 40.870 1.705 RESID 167 (N): H 8.360 8.360 8.600 -0.240 RESID 168 (Y): N 120.459 120.459 119.262 1.197 RESID 168 (Y): HA 4.743 4.743 4.677 0.066 RESID 168 (Y): CA 60.088 60.088 59.642 0.446 RESID 168 (Y): CB 39.235 39.235 39.160 0.075 RESID 168 (Y): H 8.506 8.506 8.486 0.020 RESID 169 (S): N 115.466 115.466 113.412 2.054 RESID 169 (S): HA 4.791 4.791 4.914 -0.123 RESID 169 (S): CA 56.439 56.439 56.172 0.267 RESID 169 (S): CB 64.082 64.082 64.409 -0.327 RESID 169 (S): H 8.918 8.918 8.549 0.369 RESID 170 (T): HA 4.173 4.173 4.410 -0.237 RESID 170 (T): CA 63.884 63.884 63.338 0.546 RESID 170 (T): CB 69.038 69.038 68.504 0.534 RESID 171 (S): N 119.092 119.092 117.985 1.107 RESID 171 (S): HA 4.522 4.522 4.152 0.370 RESID 171 (S): CA 58.398 58.398 60.147 -1.749 RESID 171 (S): CB 64.162 64.162 63.244 0.918 RESID 171 (S): H 8.663 8.663 7.565 1.098 RESID 172 (Q): N 121.211 121.211 116.907 4.304 RESID 172 (Q): HA 4.447 4.447 3.967 0.480 RESID 172 (Q): CA 55.788 55.788 57.528 -1.740 RESID 172 (Q): CB 29.287 29.287 27.509 1.778 RESID 172 (Q): H 8.687 8.687 8.230 0.457 RESID 173 (K): N 116.453 116.453 119.163 -2.710 RESID 173 (K): HA 4.131 4.131 4.642 -0.511 RESID 173 (K): CA 55.751 55.751 55.726 0.025 RESID 173 (K): CB 35.581 35.581 35.041 0.540 RESID 173 (K): H 7.513 7.513 7.705 -0.192 RESID 174 (I): N 124.969 124.969 123.981 0.988 RESID 174 (I): HA 3.834 3.834 4.461 -0.627 RESID 174 (I): CA 63.040 63.040 61.455 1.585 RESID 174 (I): CB 38.760 38.760 39.456 -0.696 RESID 174 (I): H 8.701 8.701 8.511 0.190 RESID 175 (S): N 124.113 124.113 117.320 6.793 RESID 175 (S): H 8.692 8.692 8.619 0.073 RESID 176 (R): N 125.524 125.524 116.685 8.839 RESID 176 (R): HA 4.702 4.702 5.005 -0.303 RESID 176 (R): CA 53.538 53.538 53.662 -0.124 RESID 176 (R): CB 30.088 30.088 30.624 -0.536 RESID 176 (R): H 8.379 8.379 7.861 0.518 RESID 177 (P): HA 4.343 4.343 2.687 1.656 RESID 177 (P): CA 63.660 63.660 62.410 1.250 RESID 177 (P): CB 32.134 32.134 30.947 1.188 RESID 178 (G): N 109.773 109.773 112.291 -2.518 RESID 178 (G): CA 45.400 45.400 45.689 -0.289 RESID 178 (G): H 8.520 8.520 7.899 0.621 RESID 179 (D): N 120.705 120.705 117.650 3.055 RESID 179 (D): HA 4.664 4.664 4.821 -0.157 RESID 179 (D): CA 54.630 54.630 53.192 1.438 RESID 179 (D): CB 41.275 41.275 42.493 -1.218 RESID 179 (D): H 8.113 8.113 7.338 0.775 RESID 180 (S): N 115.491 115.491 115.915 -0.424 RESID 180 (S): HA 4.510 4.510 4.618 -0.108 RESID 180 (S): CA 58.400 58.400 57.313 1.087 RESID 180 (S): CB 64.095 64.095 65.197 -1.102 RESID 180 (S): H 8.278 8.278 8.364 -0.086 RESID 181 (D): N 122.472 122.472 122.027 0.445 RESID 181 (D): HA 4.690 4.690 4.865 -0.175 RESID 181 (D): CA 54.614 54.614 53.959 0.655 RESID 181 (D): CB 41.303 41.303 42.819 -1.516 RESID 181 (D): H 8.371 8.371 8.253 0.118 RESID 182 (D): N 121.277 121.277 121.214 0.063 RESID 182 (D): HA 4.661 4.661 4.923 -0.262 RESID 182 (D): CA 54.668 54.668 53.534 1.134 RESID 182 (D): CB 41.275 41.275 43.407 -2.132 RESID 182 (D): H 8.323 8.323 8.353 -0.030 RESID 183 (S): N 116.407 116.407 116.058 0.349 RESID 183 (S): HA 4.426 4.426 4.416 0.010 RESID 183 (S): CA 59.256 59.256 59.370 -0.114 RESID 183 (S): CB 63.865 63.865 63.403 0.462 RESID 183 (S): H 8.321 8.321 8.444 -0.123 RESID 184 (R): N 122.019 122.019 124.021 -2.002 RESID 184 (R): HA 4.420 4.420 4.493 -0.073 RESID 184 (R): CA 56.430 56.430 55.031 1.399 RESID 184 (R): CB 30.629 30.629 31.549 -0.920 RESID 184 (R): H 8.161 8.161 8.175 -0.014 RESID 185 (S): N 116.571 116.571 117.435 -0.864 RESID 185 (S): HA 4.527 4.527 4.813 -0.286 RESID 185 (S): CA 58.450 58.450 58.740 -0.290 RESID 185 (S): CB 63.868 63.868 63.529 0.340 RESID 185 (S): H 8.243 8.243 8.429 -0.186 RESID 186 (V): N 120.922 120.922 122.122 -1.200 RESID 186 (V): HA 4.230 4.230 4.384 -0.154 RESID 186 (V): CA 62.440 62.440 60.728 1.712 RESID 186 (V): CB 32.801 32.801 33.423 -0.622 RESID 186 (V): H 8.082 8.082 7.922 0.160 RESID 187 (N): N 122.174 122.174 120.528 1.646 RESID 187 (N): HA 4.864 4.864 4.913 -0.049 RESID 187 (N): CA 53.390 53.390 53.683 -0.293 RESID 187 (N): CB 39.361 39.361 38.515 0.846 RESID 187 (N): H 8.431 8.431 8.488 -0.057 N HA C CA CB H RESID 86 (N): 1.050 0.140 ----- 0.111 -0.448 -0.010 RESID 87 (Y): 1.639 -0.066 ----- 0.765 -1.357 0.581 RESID 88 (D): 0.434 -0.030 ----- 0.179 -0.273 -0.299 RESID 89 (D): 0.055 0.465 ----- -2.385 2.295 -0.558 RESID 90 (P): ----- 0.174 ----- -0.574 -0.042 ----- RESID 91 (H): 7.243 -0.027 ----- 1.223 -1.054 0.721 RESID 92 (K): -0.367 -0.068 ----- -0.516 0.034 -0.092 RESID 93 (T): 8.101 -0.160 ----- 1.398 -0.508 -0.144 RESID 94 (P): ----- -0.088 ----- -0.782 0.520 ----- RESID 95 (A): 0.297 -1.092 ----- 0.020 1.874 0.133 RESID 96 (S): 1.200 0.487 ----- -4.397 3.346 -1.655 RESID 97 (P): ----- 0.105 ----- 0.652 -0.104 ----- RESID 98 (V): 0.657 -0.270 ----- -0.178 -2.373 1.060 RESID 99 (V): 2.658 0.048 ----- -0.047 -1.459 0.447 RESID 100 (H): 1.090 0.097 ----- 0.154 1.542 0.408 RESID 101 (I): 3.351 0.419 ----- 0.165 0.379 0.833 RESID 102 (R): 1.954 0.406 ----- -0.332 0.182 -0.083 RESID 103 (G): -0.193 ----- ----- 0.643 ----- 0.302 RESID 104 (L): -2.855 -0.011 ----- -0.196 0.423 0.113 RESID 105 (I): -0.644 0.616 ----- -4.174 1.546 -0.796 RESID 106 (D): 3.883 -0.171 ----- 1.458 -1.261 -0.034 RESID 107 (G): 1.194 ----- ----- 0.379 ----- 0.808 RESID 108 (V): -1.057 0.152 ----- 0.386 -0.346 -0.829 RESID 109 (V): -4.276 0.355 ----- -0.615 2.264 0.895 RESID 110 (E): -0.330 -0.320 ----- 2.704 -0.587 0.577 RESID 111 (A): 0.291 -0.128 ----- 1.769 0.306 0.509 RESID 112 (D): -3.070 -0.232 ----- 1.621 0.005 -0.182 RESID 113 (L): 0.027 -0.157 ----- 0.118 -1.113 -0.053 RESID 114 (V): 1.493 -0.301 ----- 1.554 0.338 0.523 RESID 115 (E): -2.206 -0.204 ----- 1.011 0.440 -0.203 RESID 116 (A): -3.252 0.075 ----- 0.939 1.530 -0.487 RESID 117 (L): -3.610 0.313 ----- 0.340 0.273 0.100 RESID 118 (Q): -0.309 0.330 ----- 0.395 -1.661 1.002 RESID 119 (E): -0.394 -0.061 ----- 0.349 -0.116 0.128 RESID 120 (F): 1.965 -0.032 ----- 1.309 -1.730 0.312 RESID 121 (G): 2.849 ----- ----- 0.231 ----- 0.152 RESID 122 (P): ----- -0.077 ----- -0.008 -0.551 ----- RESID 123 (I): 2.204 -0.076 ----- 1.698 0.225 0.660 RESID 124 (S): 1.321 0.154 ----- 0.417 0.002 0.348 RESID 125 (Y): 3.292 -0.080 ----- 0.729 1.214 0.026 RESID 126 (V): 1.523 0.008 ----- 0.167 -0.005 0.216 RESID 127 (V): 0.671 0.080 ----- 0.897 -0.617 0.051 RESID 128 (V): -0.544 -0.084 ----- 0.273 -1.989 0.401 RESID 129 (M): 3.323 ----- ----- ----- -0.980 -0.121 RESID 130 (P): ----- 0.090 ----- 0.696 1.465 ----- RESID 131 (K): ----- -0.060 ----- 1.016 ----- ----- RESID 132 (K): -3.526 -0.035 ----- -0.256 ----- -0.430 RESID 133 (R): -2.002 -0.012 ----- 0.520 -0.575 0.399 RESID 134 (Q): -1.120 0.427 ----- -0.999 1.367 -0.174 RESID 135 (A): -1.333 0.344 ----- 0.123 2.610 0.872 RESID 136 (L): 0.696 0.034 ----- 0.041 -0.826 0.202 RESID 137 (V): 0.659 -0.142 ----- 0.145 -0.801 0.081 RESID 138 (E): 2.623 -0.136 ----- 0.343 0.140 0.314 RESID 139 (F): 2.731 -0.013 ----- 1.015 -0.561 0.065 RESID 140 (E): -1.633 -0.156 ----- 0.963 0.226 0.004 RESID 141 (D): -0.427 0.231 ----- -0.982 2.203 0.822 RESID 142 (V): 1.951 -0.199 ----- 0.752 0.398 -0.005 RESID 143 (L): 0.892 -0.153 ----- 1.089 -0.367 0.079 RESID 144 (G): 0.993 ----- ----- 1.058 ----- 0.003 RESID 145 (A): 0.342 -0.135 ----- 1.126 2.320 -0.898 RESID 146 (C): 0.575 -0.032 ----- 1.085 0.254 0.518 RESID 147 (N): 1.365 -0.121 ----- 2.071 -1.289 0.978 RESID 148 (A): 1.881 -0.062 ----- 1.651 -0.890 0.585 RESID 149 (V): 0.688 -0.439 ----- 3.127 0.357 1.254 RESID 150 (N): 1.610 0.016 ----- 1.202 3.274 0.700 RESID 151 (Y): 4.046 -0.381 ----- 2.523 -0.890 0.597 RESID 152 (A): -0.553 -0.114 ----- -0.111 0.011 0.658 RESID 153 (A): 0.915 -0.132 ----- 1.745 -0.758 -0.115 RESID 154 (D): -2.827 0.271 ----- -0.022 ----- -0.649 RESID 155 (N): 0.437 -0.178 ----- -0.075 0.872 0.079 RESID 156 (Q): -0.865 0.100 ----- 0.326 0.560 -0.118 RESID 157 (I): 2.649 -0.263 ----- 2.273 -1.933 0.389 RESID 158 (Y): 0.332 -0.153 ----- -1.727 0.863 -0.094 RESID 159 (I): 1.331 -0.084 ----- -1.290 -1.643 0.657 RESID 160 (A): 11.576 -0.535 ----- 1.161 -2.490 1.869 RESID 161 (G): -3.803 ----- ----- 0.496 ----- 0.474 RESID 162 (H): 2.215 0.078 ----- 0.198 1.466 0.077 RESID 163 (P): ----- 0.592 ----- 0.926 0.167 ----- RESID 164 (A): 2.547 0.280 ----- -0.610 0.804 -0.087 RESID 165 (F): 2.285 0.039 ----- -0.044 -2.665 -0.547 RESID 166 (V): 1.022 -0.307 ----- 0.691 -0.515 -0.041 RESID 167 (N): -1.720 0.008 ----- -0.106 1.705 -0.240 RESID 168 (Y): 1.197 0.066 ----- 0.446 0.075 0.020 RESID 169 (S): 2.054 -0.123 ----- 0.267 -0.327 0.369 RESID 170 (T): ----- -0.237 ----- 0.546 0.534 ----- RESID 171 (S): 1.107 0.370 ----- -1.749 0.918 1.098 RESID 172 (Q): 4.304 0.480 ----- -1.740 1.778 0.457 RESID 173 (K): -2.710 -0.511 ----- 0.025 0.540 -0.192 RESID 174 (I): 0.988 -0.627 ----- 1.585 -0.696 0.190 RESID 175 (S): 6.793 ----- ----- ----- ----- 0.073 RESID 176 (R): 8.839 -0.303 ----- -0.124 -0.536 0.518 RESID 177 (P): ----- 1.656 ----- 1.250 1.188 ----- RESID 178 (G): -2.518 ----- ----- -0.289 ----- 0.621 RESID 179 (D): 3.055 -0.157 ----- 1.438 -1.218 0.775 RESID 180 (S): -0.424 -0.108 ----- 1.087 -1.102 -0.086 RESID 181 (D): 0.445 -0.175 ----- 0.655 -1.516 0.118 RESID 182 (D): 0.063 -0.262 ----- 1.134 -2.132 -0.030 RESID 183 (S): 0.349 0.010 ----- -0.114 0.462 -0.123 RESID 184 (R): -2.002 -0.073 ----- 1.399 -0.920 -0.014 RESID 185 (S): -0.864 -0.286 ----- -0.290 0.340 -0.186 RESID 186 (V): -1.200 -0.154 ----- 1.712 -0.622 0.160 RESID 187 (N): 1.646 -0.049 ----- -0.293 0.846 -0.057 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 93 Average Difference: -0.842 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 107 Average Difference: -0.009 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 101 Average Difference: -0.396 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 93 Average Difference: -0.060 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 93 Average Difference: -0.191 +/- 0.512 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.559 -0.229 RESID 85 (E): CA 56.443 56.443 55.596 0.847 RESID 85 (E): CB 36.172 36.172 31.743 4.429 RESID 86 (N): N 119.520 119.520 117.765 1.755 RESID 86 (N): HA 4.698 4.698 4.684 0.014 RESID 86 (N): CA 53.187 53.187 52.466 0.721 RESID 86 (N): CB 39.214 39.214 39.352 -0.138 RESID 86 (N): H 8.492 8.492 8.464 0.028 RESID 87 (Y): N 121.070 121.070 118.389 2.681 RESID 87 (Y): HA 4.577 4.577 4.196 0.381 RESID 87 (Y): CA 57.914 57.914 59.069 -1.155 RESID 87 (Y): CB 38.717 38.717 37.802 0.915 RESID 87 (Y): H 8.173 8.173 7.958 0.215 RESID 88 (D): N 121.903 121.903 119.187 2.716 RESID 88 (D): HA 4.590 4.590 4.627 -0.037 RESID 88 (D): CA 54.121 54.121 54.213 -0.092 RESID 88 (D): CB 41.463 41.463 41.389 0.074 RESID 88 (D): H 8.205 8.205 8.506 -0.301 RESID 89 (D): N 121.760 121.760 116.376 5.384 RESID 89 (D): HA 4.835 4.835 4.897 -0.062 RESID 89 (D): CA 52.104 52.104 52.314 -0.210 RESID 89 (D): CB 41.814 41.814 39.621 2.193 RESID 89 (D): H 8.035 8.035 8.181 -0.146 RESID 90 (P): HA 4.448 4.448 4.333 0.115 RESID 90 (P): CA 63.833 63.833 64.176 -0.343 RESID 90 (P): CB 32.184 32.184 31.149 1.035 RESID 91 (H): N 117.637 117.637 112.033 5.604 RESID 91 (H): HA 4.682 4.682 4.763 -0.081 RESID 91 (H): CA 56.221 56.221 55.352 0.869 RESID 91 (H): CB 29.264 29.264 30.617 -1.353 RESID 91 (H): H 8.467 8.467 7.636 0.831 RESID 92 (K): N 121.067 121.067 122.481 -1.414 RESID 92 (K): HA 4.418 4.418 4.537 -0.119 RESID 92 (K): CA 56.110 56.110 56.345 -0.235 RESID 92 (K): CB 33.133 33.133 33.166 -0.033 RESID 92 (K): H 7.923 7.923 7.825 0.098 RESID 93 (T): N 119.990 119.990 114.136 5.854 RESID 93 (T): HA 4.541 4.541 4.524 0.017 RESID 93 (T): CA 60.550 60.550 59.801 0.749 RESID 93 (T): CB 70.341 70.341 68.842 1.499 RESID 93 (T): H 8.105 8.105 8.000 0.105 RESID 94 (P): HA 4.284 4.284 4.312 -0.028 RESID 94 (P): CA 62.477 62.477 63.201 -0.724 RESID 94 (P): CB 32.245 32.245 31.794 0.451 RESID 95 (A): N 121.588 121.588 121.387 0.201 RESID 95 (A): HA 1.942 1.942 2.784 -0.842 RESID 95 (A): CA 52.176 52.176 52.099 0.077 RESID 95 (A): CB 19.077 19.077 16.987 2.090 RESID 95 (A): H 7.689 7.689 7.500 0.189 RESID 96 (S): N 115.382 115.382 113.872 1.510 RESID 96 (S): HA 4.972 4.972 4.538 0.434 RESID 96 (S): CA 53.248 53.248 56.394 -3.146 RESID 96 (S): CB 67.028 67.028 64.072 2.956 RESID 96 (S): H 6.513 6.513 7.888 -1.375 RESID 97 (P): HA 4.618 4.618 4.599 0.019 RESID 97 (P): CA 64.555 64.555 63.785 0.770 RESID 97 (P): CB 32.140 32.140 31.976 0.164 RESID 98 (V): N 119.140 119.140 118.818 0.322 RESID 98 (V): HA 5.052 5.052 5.292 -0.240 RESID 98 (V): CA 60.937 60.937 60.900 0.037 RESID 98 (V): CB 31.783 31.783 35.376 -3.593 RESID 98 (V): H 8.573 8.573 7.553 1.020 RESID 99 (V): N 120.615 120.615 119.034 1.581 RESID 99 (V): HA 4.972 4.972 4.934 0.038 RESID 99 (V): CA 59.440 59.440 59.816 -0.376 RESID 99 (V): CB 33.979 33.979 34.900 -0.921 RESID 99 (V): H 9.500 9.500 9.060 0.440 RESID 100 (H): N 125.469 125.469 124.975 0.494 RESID 100 (H): HA 5.324 5.324 5.218 0.106 RESID 100 (H): CA 54.340 54.340 54.129 0.211 RESID 100 (H): CB 34.115 34.115 32.565 1.550 RESID 100 (H): H 9.477 9.477 9.089 0.388 RESID 101 (I): N 128.404 128.404 126.297 2.107 RESID 101 (I): HA 5.213 5.213 4.763 0.450 RESID 101 (I): CA 59.309 59.309 60.040 -0.731 RESID 101 (I): CB 38.955 38.955 40.064 -1.109 RESID 101 (I): H 9.384 9.384 8.663 0.721 RESID 102 (R): N 123.920 123.920 122.781 1.139 RESID 102 (R): HA 5.130 5.130 4.766 0.364 RESID 102 (R): CA 54.218 54.218 54.412 -0.194 RESID 102 (R): CB 34.282 34.282 34.157 0.126 RESID 102 (R): H 8.972 8.972 8.978 -0.006 RESID 103 (G): N 108.133 108.133 108.311 -0.178 RESID 103 (G): CA 45.876 45.876 45.166 0.710 RESID 103 (G): H 9.082 9.082 8.699 0.383 RESID 104 (L): N 116.963 116.963 119.661 -2.698 RESID 104 (L): HA 4.256 4.256 4.221 0.035 RESID 104 (L): CA 54.576 54.576 54.742 -0.167 RESID 104 (L): CB 42.832 42.832 42.273 0.559 RESID 104 (L): H 7.352 7.352 7.077 0.275 RESID 105 (I): N 115.391 115.391 115.844 -0.453 RESID 105 (I): HA 4.291 4.291 3.709 0.582 RESID 105 (I): CA 60.060 60.060 63.989 -3.929 RESID 105 (I): CB 39.592 39.592 38.092 1.500 RESID 105 (I): H 7.619 7.619 8.515 -0.896 RESID 106 (D): N 119.972 119.972 117.027 2.945 RESID 106 (D): HA 4.430 4.430 4.615 -0.185 RESID 106 (D): CA 55.770 55.770 54.264 1.506 RESID 106 (D): CB 41.147 41.147 42.726 -1.579 RESID 106 (D): H 7.998 7.998 8.221 -0.223 RESID 107 (G): N 109.601 109.601 108.592 1.009 RESID 107 (G): CA 45.444 45.444 44.880 0.564 RESID 107 (G): H 8.524 8.524 7.643 0.881 RESID 108 (V): N 120.038 120.038 118.175 1.863 RESID 108 (V): HA 4.072 4.072 3.991 0.081 RESID 108 (V): CA 63.360 63.360 62.569 0.791 RESID 108 (V): CB 32.128 32.128 32.621 -0.493 RESID 108 (V): H 7.024 7.024 7.702 -0.678 RESID 109 (V): N 119.135 119.135 119.131 0.004 RESID 109 (V): HA 4.799 4.799 4.396 0.403 RESID 109 (V): CA 59.127 59.127 60.632 -1.505 RESID 109 (V): CB 35.660 35.660 33.156 2.504 RESID 109 (V): H 8.880 8.880 8.058 0.822 RESID 110 (E): N 122.627 122.627 122.256 0.371 RESID 110 (E): HA 3.607 3.607 3.982 -0.375 RESID 110 (E): CA 61.975 61.975 59.017 2.958 RESID 110 (E): CB 28.929 28.929 29.346 -0.417 RESID 110 (E): H 9.603 9.603 9.011 0.592 RESID 111 (A): N 118.291 118.291 118.403 -0.112 RESID 111 (A): HA 4.072 4.072 4.186 -0.114 RESID 111 (A): CA 55.422 55.422 53.750 1.672 RESID 111 (A): CB 18.647 18.647 18.377 0.270 RESID 111 (A): H 8.604 8.604 8.118 0.486 RESID 112 (D): N 115.647 115.647 119.416 -3.769 RESID 112 (D): HA 4.476 4.476 4.649 -0.173 RESID 112 (D): CA 57.490 57.490 56.373 1.117 RESID 112 (D): CB 42.002 42.002 41.605 0.397 RESID 112 (D): H 7.612 7.612 7.872 -0.260 RESID 113 (L): N 120.848 120.848 120.521 0.327 RESID 113 (L): HA 3.996 3.996 4.081 -0.085 RESID 113 (L): CA 57.822 57.822 57.538 0.283 RESID 113 (L): CB 41.117 41.117 42.087 -0.971 RESID 113 (L): H 7.319 7.319 7.369 -0.050 RESID 114 (V): N 118.911 118.911 117.780 1.131 RESID 114 (V): HA 3.368 3.368 3.670 -0.302 RESID 114 (V): CA 66.945 66.945 65.811 1.134 RESID 114 (V): CB 31.915 31.915 31.727 0.188 RESID 114 (V): H 7.856 7.856 7.283 0.573 RESID 115 (E): N 117.004 117.004 119.264 -2.260 RESID 115 (E): HA 3.976 3.976 4.152 -0.176 RESID 115 (E): CA 59.362 59.362 58.372 0.990 RESID 115 (E): CB 29.691 29.691 29.371 0.320 RESID 115 (E): H 8.067 8.067 8.079 -0.012 RESID 116 (A): N 116.819 116.819 120.028 -3.209 RESID 116 (A): HA 4.478 4.478 4.467 0.011 RESID 116 (A): CA 54.046 54.046 53.164 0.882 RESID 116 (A): CB 21.467 21.467 20.136 1.331 RESID 116 (A): H 7.115 7.115 7.520 -0.405 RESID 117 (L): N 114.158 114.158 116.928 -2.770 RESID 117 (L): HA 5.046 5.046 4.773 0.273 RESID 117 (L): CA 55.269 55.269 54.719 0.550 RESID 117 (L): CB 43.448 43.448 43.519 -0.071 RESID 117 (L): H 7.827 7.827 7.584 0.243 RESID 118 (Q): N 118.824 118.824 119.964 -1.140 RESID 118 (Q): HA 4.682 4.682 4.367 0.315 RESID 118 (Q): CA 57.942 57.942 57.798 0.144 RESID 118 (Q): CB 26.773 26.773 28.303 -1.530 RESID 118 (Q): H 8.506 8.506 7.520 0.986 RESID 119 (E): N 117.865 117.865 118.960 -1.095 RESID 119 (E): HA 3.995 3.995 4.073 -0.078 RESID 119 (E): CA 57.622 57.622 57.478 0.144 RESID 119 (E): CB 29.050 29.050 29.053 -0.003 RESID 119 (E): H 7.928 7.928 8.053 -0.125 RESID 120 (F): N 118.581 118.581 116.627 1.954 RESID 120 (F): HA 4.529 4.529 4.593 -0.064 RESID 120 (F): CA 59.579 59.579 58.179 1.400 RESID 120 (F): CB 38.359 38.359 40.204 -1.845 RESID 120 (F): H 7.791 7.791 7.600 0.191 RESID 121 (G): N 107.714 107.714 104.849 2.865 RESID 121 (G): CA 44.976 44.976 44.748 0.228 RESID 121 (G): H 7.475 7.475 7.321 0.154 RESID 122 (P): HA 4.595 4.595 4.690 -0.095 RESID 122 (P): CA 63.244 63.244 63.107 0.137 RESID 122 (P): CB 32.142 32.142 32.705 -0.563 RESID 123 (I): N 125.208 125.208 122.683 2.525 RESID 123 (I): HA 3.971 3.971 3.957 0.014 RESID 123 (I): CA 61.760 61.760 60.134 1.626 RESID 123 (I): CB 40.972 40.972 40.729 0.243 RESID 123 (I): H 8.653 8.653 7.970 0.683 RESID 124 (S): N 122.827 122.827 121.472 1.355 RESID 124 (S): HA 4.651 4.651 4.498 0.153 RESID 124 (S): CA 59.320 59.320 58.737 0.583 RESID 124 (S): CB 64.823 64.823 64.924 -0.102 RESID 124 (S): H 9.281 9.281 8.912 0.369 RESID 125 (Y): N 121.148 121.148 118.693 2.455 RESID 125 (Y): HA 4.610 4.610 4.692 -0.082 RESID 125 (Y): CA 59.112 59.112 58.292 0.820 RESID 125 (Y): CB 42.865 42.865 41.731 1.134 RESID 125 (Y): H 7.947 7.947 7.927 0.020 RESID 126 (V): N 123.893 123.893 123.311 0.582 RESID 126 (V): HA 4.749 4.749 4.703 0.046 RESID 126 (V): CA 60.531 60.531 60.615 -0.084 RESID 126 (V): CB 35.693 35.693 35.497 0.196 RESID 126 (V): H 7.443 7.443 7.216 0.227 RESID 127 (V): N 123.239 123.239 121.944 1.295 RESID 127 (V): HA 4.454 4.454 4.320 0.134 RESID 127 (V): CA 61.115 61.115 59.694 1.421 RESID 127 (V): CB 35.840 35.840 36.199 -0.359 RESID 127 (V): H 8.917 8.917 8.668 0.249 RESID 128 (V): N 125.271 125.271 125.196 0.075 RESID 128 (V): HA 4.261 4.261 4.354 -0.093 RESID 128 (V): CA 61.668 61.668 60.570 1.098 RESID 128 (V): CB 33.172 33.172 35.078 -1.906 RESID 128 (V): H 8.841 8.841 8.391 0.450 RESID 129 (M): N 125.802 125.802 124.459 1.343 RESID 129 (M): CB 32.578 32.578 32.981 -0.404 RESID 129 (M): H 8.705 8.705 8.928 -0.223 RESID 130 (P): HA 4.316 4.316 4.296 0.020 RESID 130 (P): CA 65.571 65.571 64.745 0.826 RESID 130 (P): CB 32.551 32.551 31.612 0.939 RESID 131 (K): HA 4.202 4.202 4.291 -0.089 RESID 131 (K): CA 58.686 58.686 57.881 0.805 RESID 132 (K): N 114.460 114.460 117.432 -2.972 RESID 132 (K): HA 4.503 4.503 4.561 -0.058 RESID 132 (K): CA 54.749 54.749 54.347 0.402 RESID 132 (K): H 7.347 7.347 7.792 -0.445 RESID 133 (R): N 116.946 116.946 118.330 -1.384 RESID 133 (R): HA 3.941 3.941 3.962 -0.021 RESID 133 (R): CA 57.509 57.509 57.140 0.369 RESID 133 (R): CB 27.806 27.806 28.493 -0.687 RESID 133 (R): H 8.089 8.089 7.862 0.227 RESID 134 (Q): N 113.755 113.755 114.862 -1.107 RESID 134 (Q): HA 5.410 5.410 4.995 0.415 RESID 134 (Q): CA 53.558 53.558 54.641 -1.083 RESID 134 (Q): CB 35.763 35.763 34.463 1.300 RESID 134 (Q): H 7.355 7.355 7.520 -0.165 RESID 135 (A): N 119.434 119.434 120.945 -1.511 RESID 135 (A): HA 5.095 5.095 5.062 0.033 RESID 135 (A): CA 51.360 51.360 50.597 0.763 RESID 135 (A): CB 24.882 24.882 22.795 2.087 RESID 135 (A): H 8.985 8.985 8.235 0.750 RESID 136 (L): N 119.835 119.835 118.856 0.979 RESID 136 (L): HA 5.473 5.473 5.434 0.039 RESID 136 (L): CA 53.880 53.880 53.834 0.046 RESID 136 (L): CB 46.228 46.228 47.195 -0.967 RESID 136 (L): H 9.024 9.024 8.719 0.305 RESID 137 (V): N 121.279 121.279 120.838 0.441 RESID 137 (V): HA 4.418 4.418 4.596 -0.178 RESID 137 (V): CA 61.158 61.158 61.391 -0.232 RESID 137 (V): CB 34.897 34.897 36.013 -1.116 RESID 137 (V): H 8.870 8.870 8.832 0.038 RESID 138 (E): N 129.089 129.089 126.128 2.961 RESID 138 (E): HA 5.008 5.008 5.200 -0.192 RESID 138 (E): CA 54.460 54.460 54.196 0.264 RESID 138 (E): CB 32.984 32.984 32.945 0.039 RESID 138 (E): H 9.263 9.263 8.964 0.299 RESID 139 (F): N 129.049 129.049 126.089 2.960 RESID 139 (F): HA 4.613 4.613 4.671 -0.058 RESID 139 (F): CA 60.037 60.037 58.675 1.362 RESID 139 (F): CB 39.579 39.579 40.276 -0.697 RESID 139 (F): H 9.440 9.440 9.191 0.249 RESID 140 (E): N 119.820 119.820 121.345 -1.525 RESID 140 (E): HA 4.042 4.042 4.231 -0.189 RESID 140 (E): CA 59.264 59.264 58.039 1.225 RESID 140 (E): CB 30.871 30.871 30.668 0.204 RESID 140 (E): H 8.695 8.695 8.711 -0.016 RESID 141 (D): N 115.192 115.192 115.885 -0.693 RESID 141 (D): HA 4.955 4.955 4.709 0.246 RESID 141 (D): CA 52.439 52.439 53.138 -0.699 RESID 141 (D): CB 45.696 45.696 43.665 2.031 RESID 141 (D): H 8.577 8.577 7.814 0.763 RESID 142 (V): N 122.159 122.159 123.246 -1.087 RESID 142 (V): HA 3.805 3.805 3.993 -0.188 RESID 142 (V): CA 64.988 64.988 64.602 0.386 RESID 142 (V): CB 32.146 32.146 32.100 0.046 RESID 142 (V): H 8.570 8.570 8.660 -0.090 RESID 143 (L): N 121.632 121.632 120.683 0.949 RESID 143 (L): HA 4.016 4.016 4.304 -0.288 RESID 143 (L): CA 58.403 58.403 56.876 1.527 RESID 143 (L): CB 41.287 41.287 41.549 -0.262 RESID 143 (L): H 8.495 8.495 8.779 -0.284 RESID 144 (G): N 105.889 105.889 106.409 -0.520 RESID 144 (G): CA 47.195 47.195 46.612 0.583 RESID 144 (G): H 7.701 7.701 7.649 0.052 RESID 145 (A): N 122.148 122.148 122.461 -0.313 RESID 145 (A): HA 3.330 3.330 3.381 -0.051 RESID 145 (A): CA 54.949 54.949 53.639 1.310 RESID 145 (A): CB 20.889 20.889 18.551 2.338 RESID 145 (A): H 6.226 6.226 7.300 -1.074 RESID 146 (C): N 116.215 116.215 115.663 0.552 RESID 146 (C): HA 4.660 4.660 4.608 0.052 RESID 146 (C): CA 61.174 61.174 60.156 1.018 RESID 146 (C): CB 26.955 26.955 27.820 -0.865 RESID 146 (C): H 8.716 8.716 7.859 0.857 RESID 147 (N): N 118.561 118.561 117.358 1.203 RESID 147 (N): HA 4.466 4.466 4.576 -0.110 RESID 147 (N): CA 55.710 55.710 53.889 1.821 RESID 147 (N): CB 37.575 37.575 38.653 -1.077 RESID 147 (N): H 8.351 8.351 7.391 0.960 RESID 148 (A): N 123.316 123.316 121.126 2.190 RESID 148 (A): HA 2.352 2.352 2.587 -0.235 RESID 148 (A): CA 54.906 54.906 53.500 1.406 RESID 148 (A): CB 18.140 18.140 18.796 -0.655 RESID 148 (A): H 7.462 7.462 6.899 0.563 RESID 149 (V): N 117.650 117.650 116.943 0.707 RESID 149 (V): HA 3.157 3.157 3.673 -0.516 RESID 149 (V): CA 67.158 67.158 64.082 3.076 RESID 149 (V): CB 31.433 31.433 31.065 0.368 RESID 149 (V): H 8.345 8.345 7.157 1.188 RESID 150 (N): N 117.987 117.987 116.831 1.156 RESID 150 (N): HA 4.518 4.518 4.507 0.011 RESID 150 (N): CA 56.019 56.019 54.891 1.128 RESID 150 (N): CB 41.264 41.264 38.229 3.035 RESID 150 (N): H 8.855 8.855 8.063 0.792 RESID 151 (Y): N 122.624 122.624 118.528 4.096 RESID 151 (Y): HA 4.195 4.195 4.563 -0.368 RESID 151 (Y): CA 62.179 62.179 59.840 2.339 RESID 151 (Y): CB 39.295 39.295 40.151 -0.856 RESID 151 (Y): H 8.000 8.000 7.372 0.628 RESID 152 (A): N 120.330 120.330 120.893 -0.563 RESID 152 (A): HA 4.540 4.540 4.716 -0.176 RESID 152 (A): CA 52.702 52.702 52.821 -0.119 RESID 152 (A): CB 18.676 18.676 18.673 0.003 RESID 152 (A): H 8.070 8.070 7.416 0.654 RESID 153 (A): N 120.188 120.188 119.177 1.011 RESID 153 (A): HA 4.138 4.138 4.264 -0.126 RESID 153 (A): CA 55.003 55.003 53.229 1.774 RESID 153 (A): CB 18.465 18.465 19.162 -0.697 RESID 153 (A): H 7.500 7.500 7.602 -0.102 RESID 154 (D): N 113.070 113.070 116.082 -3.012 RESID 154 (D): HA 4.919 4.919 4.644 0.275 RESID 154 (D): CA 54.040 54.040 54.076 -0.036 RESID 154 (D): H 7.129 7.129 7.780 -0.651 RESID 155 (N): N 117.983 117.983 117.766 0.217 RESID 155 (N): HA 4.778 4.778 4.965 -0.187 RESID 155 (N): CA 52.150 52.150 52.285 -0.135 RESID 155 (N): CB 42.477 42.477 41.694 0.783 RESID 155 (N): H 7.713 7.713 7.620 0.093 RESID 156 (Q): N 117.303 117.303 118.273 -0.970 RESID 156 (Q): HA 4.409 4.409 4.326 0.083 RESID 156 (Q): CA 55.410 55.410 55.489 -0.079 RESID 156 (Q): CB 30.636 30.636 29.884 0.752 RESID 156 (Q): H 8.176 8.176 8.315 -0.139 RESID 157 (I): N 125.455 125.455 122.581 2.874 RESID 157 (I): HA 4.413 4.413 4.639 -0.226 RESID 157 (I): CA 61.461 61.461 59.298 2.163 RESID 157 (I): CB 39.105 39.105 41.146 -2.041 RESID 157 (I): H 8.918 8.918 8.504 0.414 RESID 158 (Y): N 126.365 126.365 125.857 0.508 RESID 158 (Y): HA 4.683 4.683 4.888 -0.205 RESID 158 (Y): CA 57.241 57.241 58.992 -1.751 RESID 158 (Y): CB 40.645 40.645 39.982 0.663 RESID 158 (Y): H 8.733 8.733 8.846 -0.113 RESID 159 (I): N 121.220 121.220 119.589 1.631 RESID 159 (I): HA 4.255 4.255 4.306 -0.051 RESID 159 (I): CA 60.130 60.130 61.194 -1.064 RESID 159 (I): CB 38.977 38.977 40.908 -1.931 RESID 159 (I): H 8.852 8.852 7.946 0.906 RESID 160 (A): N 131.890 131.890 119.568 12.322 RESID 160 (A): HA 4.108 4.108 4.629 -0.521 RESID 160 (A): CA 53.085 53.085 51.698 1.387 RESID 160 (A): CB 17.504 17.504 20.171 -2.667 RESID 160 (A): H 9.677 9.677 7.933 1.744 RESID 161 (G): N 101.533 101.533 105.357 -3.824 RESID 161 (G): CA 45.469 45.469 44.932 0.537 RESID 161 (G): H 8.674 8.674 8.190 0.484 RESID 162 (H): N 120.337 120.337 118.213 2.124 RESID 162 (H): HA 5.189 5.189 5.096 0.093 RESID 162 (H): CA 53.969 53.969 53.784 0.185 RESID 162 (H): CB 32.597 32.597 31.178 1.419 RESID 162 (H): H 7.966 7.966 7.916 0.050 RESID 163 (P): HA 4.268 4.268 3.636 0.632 RESID 163 (P): CA 63.310 63.310 62.471 0.839 RESID 163 (P): CB 32.169 32.169 32.003 0.166 RESID 164 (A): N 124.745 124.745 122.313 2.432 RESID 164 (A): HA 4.592 4.592 4.268 0.324 RESID 164 (A): CA 50.294 50.294 50.968 -0.674 RESID 164 (A): CB 22.720 22.720 21.822 0.898 RESID 164 (A): H 8.036 8.036 8.098 -0.062 RESID 165 (F): N 118.002 118.002 115.662 2.340 RESID 165 (F): HA 4.960 4.960 4.924 0.036 RESID 165 (F): CA 57.221 57.221 57.262 -0.041 RESID 165 (F): CB 40.963 40.963 43.650 -2.687 RESID 165 (F): H 8.223 8.223 8.773 -0.550 RESID 166 (V): N 121.502 121.502 120.393 1.109 RESID 166 (V): HA 4.895 4.895 5.114 -0.219 RESID 166 (V): CA 60.829 60.829 60.270 0.559 RESID 166 (V): CB 34.855 34.855 35.411 -0.556 RESID 166 (V): H 8.614 8.614 8.671 -0.057 RESID 167 (N): N 121.446 121.446 122.840 -1.394 RESID 167 (N): HA 4.777 4.777 4.765 0.012 RESID 167 (N): CA 51.961 51.961 52.016 -0.055 RESID 167 (N): CB 42.575 42.575 40.759 1.816 RESID 167 (N): H 8.360 8.360 8.704 -0.344 RESID 168 (Y): N 120.459 120.459 119.140 1.319 RESID 168 (Y): HA 4.743 4.743 4.796 -0.053 RESID 168 (Y): CA 60.088 60.088 59.780 0.308 RESID 168 (Y): CB 39.235 39.235 39.141 0.094 RESID 168 (Y): H 8.506 8.506 8.447 0.059 RESID 169 (S): N 115.466 115.466 113.030 2.436 RESID 169 (S): HA 4.791 4.791 4.988 -0.197 RESID 169 (S): CA 56.439 56.439 56.248 0.191 RESID 169 (S): CB 64.082 64.082 64.434 -0.352 RESID 169 (S): H 8.918 8.918 8.524 0.394 RESID 170 (T): HA 4.173 4.173 4.423 -0.250 RESID 170 (T): CA 63.884 63.884 63.675 0.209 RESID 170 (T): CB 69.038 69.038 68.686 0.352 RESID 171 (S): N 119.092 119.092 118.573 0.519 RESID 171 (S): HA 4.522 4.522 4.234 0.288 RESID 171 (S): CA 58.398 58.398 60.112 -1.714 RESID 171 (S): CB 64.162 64.162 63.448 0.714 RESID 171 (S): H 8.663 8.663 7.745 0.918 RESID 172 (Q): N 121.211 121.211 115.774 5.437 RESID 172 (Q): HA 4.447 4.447 3.988 0.459 RESID 172 (Q): CA 55.788 55.788 57.429 -1.641 RESID 172 (Q): CB 29.287 29.287 27.793 1.494 RESID 172 (Q): H 8.687 8.687 7.905 0.782 RESID 173 (K): N 116.453 116.453 118.529 -2.076 RESID 173 (K): HA 4.131 4.131 4.696 -0.565 RESID 173 (K): CA 55.751 55.751 55.534 0.217 RESID 173 (K): CB 35.581 35.581 35.007 0.574 RESID 173 (K): H 7.513 7.513 7.205 0.308 RESID 174 (I): N 124.969 124.969 124.353 0.616 RESID 174 (I): HA 3.834 3.834 4.379 -0.545 RESID 174 (I): CA 63.040 63.040 60.552 2.488 RESID 174 (I): CB 38.760 38.760 40.023 -1.263 RESID 174 (I): H 8.701 8.701 8.734 -0.033 RESID 175 (S): N 124.113 124.113 118.183 5.930 RESID 175 (S): H 8.692 8.692 8.489 0.203 RESID 176 (R): N 125.524 125.524 121.866 3.658 RESID 176 (R): HA 4.702 4.702 4.149 0.553 RESID 176 (R): CA 53.538 53.538 56.363 -2.825 RESID 176 (R): CB 30.088 30.088 28.019 2.069 RESID 176 (R): H 8.379 8.379 8.792 -0.413 RESID 177 (P): HA 4.343 4.343 2.817 1.526 RESID 177 (P): CA 63.660 63.660 62.743 0.916 RESID 177 (P): CB 32.134 32.134 32.070 0.064 RESID 178 (G): N 109.773 109.773 104.915 4.858 RESID 178 (G): CA 45.400 45.400 44.980 0.421 RESID 178 (G): H 8.520 8.520 7.662 0.858 RESID 179 (D): N 120.705 120.705 119.405 1.300 RESID 179 (D): HA 4.664 4.664 4.933 -0.269 RESID 179 (D): CA 54.630 54.630 53.190 1.440 RESID 179 (D): CB 41.275 41.275 43.108 -1.833 RESID 179 (D): H 8.113 8.113 7.840 0.273 RESID 180 (S): N 115.491 115.491 115.516 -0.025 RESID 180 (S): HA 4.510 4.510 4.597 -0.087 RESID 180 (S): CA 58.400 58.400 57.076 1.324 RESID 180 (S): CB 64.095 64.095 64.076 0.019 RESID 180 (S): H 8.278 8.278 8.218 0.060 RESID 181 (D): N 122.472 122.472 120.224 2.248 RESID 181 (D): HA 4.690 4.690 4.908 -0.218 RESID 181 (D): CA 54.614 54.614 53.525 1.089 RESID 181 (D): CB 41.303 41.303 42.519 -1.216 RESID 181 (D): H 8.371 8.371 8.317 0.054 RESID 182 (D): N 121.277 121.277 120.956 0.321 RESID 182 (D): HA 4.661 4.661 4.956 -0.295 RESID 182 (D): CA 54.668 54.668 53.374 1.294 RESID 182 (D): CB 41.275 41.275 44.224 -2.949 RESID 182 (D): H 8.323 8.323 8.326 -0.003 RESID 183 (S): N 116.407 116.407 116.013 0.394 RESID 183 (S): HA 4.426 4.426 4.442 -0.016 RESID 183 (S): CA 59.256 59.256 58.173 1.083 RESID 183 (S): CB 63.865 63.865 64.072 -0.207 RESID 183 (S): H 8.321 8.321 8.354 -0.033 RESID 184 (R): N 122.019 122.019 121.984 0.035 RESID 184 (R): HA 4.420 4.420 4.536 -0.116 RESID 184 (R): CA 56.430 56.430 55.726 0.704 RESID 184 (R): CB 30.629 30.629 30.573 0.056 RESID 184 (R): H 8.161 8.161 8.527 -0.366 RESID 185 (S): N 116.571 116.571 115.845 0.726 RESID 185 (S): HA 4.527 4.527 4.556 -0.029 RESID 185 (S): CA 58.450 58.450 58.160 0.290 RESID 185 (S): CB 63.868 63.868 63.316 0.552 RESID 185 (S): H 8.243 8.243 8.388 -0.145 RESID 186 (V): N 120.922 120.922 119.556 1.366 RESID 186 (V): HA 4.230 4.230 4.551 -0.321 RESID 186 (V): CA 62.440 62.440 60.793 1.647 RESID 186 (V): CB 32.801 32.801 33.158 -0.357 RESID 186 (V): H 8.082 8.082 7.669 0.413 RESID 187 (N): N 122.174 122.174 120.562 1.612 RESID 187 (N): HA 4.864 4.864 4.811 0.053 RESID 187 (N): CA 53.390 53.390 53.948 -0.558 RESID 187 (N): CB 39.361 39.361 38.414 0.947 RESID 187 (N): H 8.431 8.431 8.427 0.004 N HA C CA CB H RESID 86 (N): 1.755 0.014 ----- 0.721 -0.138 0.028 RESID 87 (Y): 2.681 0.381 ----- -1.155 0.915 0.215 RESID 88 (D): 2.716 -0.037 ----- -0.092 0.074 -0.301 RESID 89 (D): 5.384 -0.062 ----- -0.210 2.193 -0.146 RESID 90 (P): ----- 0.115 ----- -0.343 1.035 ----- RESID 91 (H): 5.604 -0.081 ----- 0.869 -1.353 0.831 RESID 92 (K): -1.414 -0.119 ----- -0.235 -0.033 0.098 RESID 93 (T): 5.854 0.017 ----- 0.749 1.499 0.105 RESID 94 (P): ----- -0.028 ----- -0.724 0.451 ----- RESID 95 (A): 0.201 -0.842 ----- 0.077 2.090 0.189 RESID 96 (S): 1.510 0.434 ----- -3.146 2.956 -1.375 RESID 97 (P): ----- 0.019 ----- 0.770 0.164 ----- RESID 98 (V): 0.322 -0.240 ----- 0.037 -3.593 1.020 RESID 99 (V): 1.581 0.038 ----- -0.376 -0.921 0.440 RESID 100 (H): 0.494 0.106 ----- 0.211 1.550 0.388 RESID 101 (I): 2.107 0.450 ----- -0.731 -1.109 0.721 RESID 102 (R): 1.139 0.364 ----- -0.194 0.126 -0.006 RESID 103 (G): -0.178 ----- ----- 0.710 ----- 0.383 RESID 104 (L): -2.698 0.035 ----- -0.167 0.559 0.275 RESID 105 (I): -0.453 0.582 ----- -3.929 1.500 -0.896 RESID 106 (D): 2.945 -0.185 ----- 1.506 -1.579 -0.223 RESID 107 (G): 1.009 ----- ----- 0.564 ----- 0.881 RESID 108 (V): 1.863 0.081 ----- 0.791 -0.493 -0.678 RESID 109 (V): 0.004 0.403 ----- -1.505 2.504 0.822 RESID 110 (E): 0.371 -0.375 ----- 2.958 -0.417 0.592 RESID 111 (A): -0.112 -0.114 ----- 1.672 0.270 0.486 RESID 112 (D): -3.769 -0.173 ----- 1.117 0.397 -0.260 RESID 113 (L): 0.327 -0.085 ----- 0.283 -0.971 -0.050 RESID 114 (V): 1.131 -0.302 ----- 1.134 0.188 0.573 RESID 115 (E): -2.260 -0.176 ----- 0.990 0.320 -0.012 RESID 116 (A): -3.209 0.011 ----- 0.882 1.331 -0.405 RESID 117 (L): -2.770 0.273 ----- 0.550 -0.071 0.243 RESID 118 (Q): -1.140 0.315 ----- 0.144 -1.530 0.986 RESID 119 (E): -1.095 -0.078 ----- 0.144 -0.003 -0.125 RESID 120 (F): 1.954 -0.064 ----- 1.400 -1.845 0.191 RESID 121 (G): 2.865 ----- ----- 0.228 ----- 0.154 RESID 122 (P): ----- -0.095 ----- 0.137 -0.563 ----- RESID 123 (I): 2.525 0.014 ----- 1.626 0.243 0.683 RESID 124 (S): 1.355 0.153 ----- 0.583 -0.102 0.369 RESID 125 (Y): 2.455 -0.082 ----- 0.820 1.134 0.020 RESID 126 (V): 0.582 0.046 ----- -0.084 0.196 0.227 RESID 127 (V): 1.295 0.134 ----- 1.421 -0.359 0.249 RESID 128 (V): 0.075 -0.093 ----- 1.098 -1.906 0.450 RESID 129 (M): 1.343 ----- ----- ----- -0.404 -0.223 RESID 130 (P): ----- 0.020 ----- 0.826 0.939 ----- RESID 131 (K): ----- -0.089 ----- 0.805 ----- ----- RESID 132 (K): -2.972 -0.058 ----- 0.402 ----- -0.445 RESID 133 (R): -1.384 -0.021 ----- 0.369 -0.687 0.227 RESID 134 (Q): -1.107 0.415 ----- -1.083 1.300 -0.165 RESID 135 (A): -1.511 0.033 ----- 0.763 2.087 0.750 RESID 136 (L): 0.979 0.039 ----- 0.046 -0.967 0.305 RESID 137 (V): 0.441 -0.178 ----- -0.232 -1.116 0.038 RESID 138 (E): 2.961 -0.192 ----- 0.264 0.039 0.299 RESID 139 (F): 2.960 -0.058 ----- 1.362 -0.697 0.249 RESID 140 (E): -1.525 -0.189 ----- 1.225 0.204 -0.016 RESID 141 (D): -0.693 0.246 ----- -0.699 2.031 0.763 RESID 142 (V): -1.087 -0.188 ----- 0.386 0.046 -0.090 RESID 143 (L): 0.949 -0.288 ----- 1.527 -0.262 -0.284 RESID 144 (G): -0.520 ----- ----- 0.583 ----- 0.052 RESID 145 (A): -0.313 -0.051 ----- 1.310 2.338 -1.074 RESID 146 (C): 0.552 0.052 ----- 1.018 -0.865 0.857 RESID 147 (N): 1.203 -0.110 ----- 1.821 -1.077 0.960 RESID 148 (A): 2.190 -0.235 ----- 1.406 -0.655 0.563 RESID 149 (V): 0.707 -0.516 ----- 3.076 0.368 1.188 RESID 150 (N): 1.156 0.011 ----- 1.128 3.035 0.792 RESID 151 (Y): 4.096 -0.368 ----- 2.339 -0.856 0.628 RESID 152 (A): -0.563 -0.176 ----- -0.119 0.003 0.654 RESID 153 (A): 1.011 -0.126 ----- 1.774 -0.697 -0.102 RESID 154 (D): -3.012 0.275 ----- -0.036 ----- -0.651 RESID 155 (N): 0.217 -0.187 ----- -0.135 0.783 0.093 RESID 156 (Q): -0.970 0.083 ----- -0.079 0.752 -0.139 RESID 157 (I): 2.874 -0.226 ----- 2.163 -2.041 0.414 RESID 158 (Y): 0.508 -0.205 ----- -1.751 0.663 -0.113 RESID 159 (I): 1.631 -0.051 ----- -1.064 -1.931 0.906 RESID 160 (A): 12.322 -0.521 ----- 1.387 -2.667 1.744 RESID 161 (G): -3.824 ----- ----- 0.537 ----- 0.484 RESID 162 (H): 2.124 0.093 ----- 0.185 1.419 0.050 RESID 163 (P): ----- 0.632 ----- 0.839 0.166 ----- RESID 164 (A): 2.432 0.324 ----- -0.674 0.898 -0.062 RESID 165 (F): 2.340 0.036 ----- -0.041 -2.687 -0.550 RESID 166 (V): 1.109 -0.219 ----- 0.559 -0.556 -0.057 RESID 167 (N): -1.394 0.012 ----- -0.055 1.816 -0.344 RESID 168 (Y): 1.319 -0.053 ----- 0.308 0.094 0.059 RESID 169 (S): 2.436 -0.197 ----- 0.191 -0.352 0.394 RESID 170 (T): ----- -0.250 ----- 0.209 0.352 ----- RESID 171 (S): 0.519 0.288 ----- -1.714 0.714 0.918 RESID 172 (Q): 5.437 0.459 ----- -1.641 1.494 0.782 RESID 173 (K): -2.076 -0.565 ----- 0.217 0.574 0.308 RESID 174 (I): 0.616 -0.545 ----- 2.488 -1.263 -0.033 RESID 175 (S): 5.930 ----- ----- ----- ----- 0.203 RESID 176 (R): 3.658 0.553 ----- -2.825 2.069 -0.413 RESID 177 (P): ----- 1.526 ----- 0.916 0.064 ----- RESID 178 (G): 4.858 ----- ----- 0.421 ----- 0.858 RESID 179 (D): 1.300 -0.269 ----- 1.440 -1.833 0.273 RESID 180 (S): -0.025 -0.087 ----- 1.324 0.019 0.060 RESID 181 (D): 2.248 -0.218 ----- 1.089 -1.216 0.054 RESID 182 (D): 0.321 -0.295 ----- 1.294 -2.949 -0.003 RESID 183 (S): 0.394 -0.016 ----- 1.083 -0.207 -0.033 RESID 184 (R): 0.035 -0.116 ----- 0.704 0.056 -0.366 RESID 185 (S): 0.726 -0.029 ----- 0.290 0.552 -0.145 RESID 186 (V): 1.366 -0.321 ----- 1.647 -0.357 0.413 RESID 187 (N): 1.612 0.053 ----- -0.558 0.947 0.004 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 93 Average Difference: -0.956 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 107 Average Difference: -0.002 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 101 Average Difference: -0.408 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 93 Average Difference: -0.093 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 93 Average Difference: -0.195 +/- 0.504 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.382 -0.052 RESID 85 (E): CA 56.443 56.443 55.491 0.952 RESID 85 (E): CB 36.172 36.172 31.131 5.041 RESID 86 (N): N 119.520 119.520 119.344 0.176 RESID 86 (N): HA 4.698 4.698 4.616 0.082 RESID 86 (N): CA 53.187 53.187 53.220 -0.033 RESID 86 (N): CB 39.214 39.214 38.605 0.609 RESID 86 (N): H 8.492 8.492 8.777 -0.285 RESID 87 (Y): N 121.070 121.070 114.887 6.183 RESID 87 (Y): HA 4.577 4.577 4.267 0.310 RESID 87 (Y): CA 57.914 57.914 58.877 -0.963 RESID 87 (Y): CB 38.717 38.717 36.332 2.385 RESID 87 (Y): H 8.173 8.173 7.320 0.853 RESID 88 (D): N 121.903 121.903 118.876 3.027 RESID 88 (D): HA 4.590 4.590 4.802 -0.212 RESID 88 (D): CA 54.121 54.121 52.618 1.503 RESID 88 (D): CB 41.463 41.463 43.047 -1.583 RESID 88 (D): H 8.205 8.205 7.631 0.574 RESID 89 (D): N 121.760 121.760 119.298 2.462 RESID 89 (D): HA 4.835 4.835 4.830 0.005 RESID 89 (D): CA 52.104 52.104 50.899 1.205 RESID 89 (D): CB 41.814 41.814 40.455 1.359 RESID 89 (D): H 8.035 8.035 8.338 -0.303 RESID 90 (P): HA 4.448 4.448 4.316 0.132 RESID 90 (P): CA 63.833 63.833 64.088 -0.256 RESID 90 (P): CB 32.184 32.184 31.862 0.322 RESID 91 (H): N 117.637 117.637 111.108 6.529 RESID 91 (H): HA 4.682 4.682 4.827 -0.145 RESID 91 (H): CA 56.221 56.221 55.167 1.054 RESID 91 (H): CB 29.264 29.264 30.531 -1.267 RESID 91 (H): H 8.467 8.467 7.994 0.473 RESID 92 (K): N 121.067 121.067 122.492 -1.425 RESID 92 (K): HA 4.418 4.418 4.621 -0.203 RESID 92 (K): CA 56.110 56.110 56.257 -0.147 RESID 92 (K): CB 33.133 33.133 33.990 -0.857 RESID 92 (K): H 7.923 7.923 8.228 -0.305 RESID 93 (T): N 119.990 119.990 112.985 7.005 RESID 93 (T): HA 4.541 4.541 4.759 -0.218 RESID 93 (T): CA 60.550 60.550 59.476 1.074 RESID 93 (T): CB 70.341 70.341 69.905 0.436 RESID 93 (T): H 8.105 8.105 8.009 0.096 RESID 94 (P): HA 4.284 4.284 4.377 -0.093 RESID 94 (P): CA 62.477 62.477 63.191 -0.714 RESID 94 (P): CB 32.245 32.245 31.926 0.319 RESID 95 (A): N 121.588 121.588 120.682 0.906 RESID 95 (A): HA 1.942 1.942 3.169 -1.227 RESID 95 (A): CA 52.176 52.176 52.229 -0.053 RESID 95 (A): CB 19.077 19.077 16.925 2.152 RESID 95 (A): H 7.689 7.689 7.665 0.024 RESID 96 (S): N 115.382 115.382 114.660 0.722 RESID 96 (S): HA 4.972 4.972 4.430 0.542 RESID 96 (S): CA 53.248 53.248 57.436 -4.188 RESID 96 (S): CB 67.028 67.028 63.734 3.293 RESID 96 (S): H 6.513 6.513 8.233 -1.720 RESID 97 (P): HA 4.618 4.618 4.506 0.112 RESID 97 (P): CA 64.555 64.555 63.825 0.730 RESID 97 (P): CB 32.140 32.140 31.994 0.146 RESID 98 (V): N 119.140 119.140 118.491 0.649 RESID 98 (V): HA 5.052 5.052 5.326 -0.274 RESID 98 (V): CA 60.937 60.937 60.633 0.304 RESID 98 (V): CB 31.783 31.783 34.520 -2.736 RESID 98 (V): H 8.573 8.573 7.736 0.837 RESID 99 (V): N 120.615 120.615 119.136 1.479 RESID 99 (V): HA 4.972 4.972 4.739 0.233 RESID 99 (V): CA 59.440 59.440 59.622 -0.182 RESID 99 (V): CB 33.979 33.979 34.984 -1.005 RESID 99 (V): H 9.500 9.500 9.016 0.484 RESID 100 (H): N 125.469 125.469 123.761 1.708 RESID 100 (H): HA 5.324 5.324 5.258 0.066 RESID 100 (H): CA 54.340 54.340 54.020 0.320 RESID 100 (H): CB 34.115 34.115 32.883 1.232 RESID 100 (H): H 9.477 9.477 8.988 0.489 RESID 101 (I): N 128.404 128.404 124.794 3.610 RESID 101 (I): HA 5.213 5.213 4.814 0.399 RESID 101 (I): CA 59.309 59.309 59.077 0.232 RESID 101 (I): CB 38.955 38.955 38.625 0.330 RESID 101 (I): H 9.384 9.384 8.433 0.951 RESID 102 (R): N 123.920 123.920 121.707 2.213 RESID 102 (R): HA 5.130 5.130 4.753 0.377 RESID 102 (R): CA 54.218 54.218 54.534 -0.316 RESID 102 (R): CB 34.282 34.282 34.074 0.208 RESID 102 (R): H 8.972 8.972 9.055 -0.083 RESID 103 (G): N 108.133 108.133 108.199 -0.066 RESID 103 (G): CA 45.876 45.876 45.228 0.648 RESID 103 (G): H 9.082 9.082 8.789 0.293 RESID 104 (L): N 116.963 116.963 119.710 -2.747 RESID 104 (L): HA 4.256 4.256 4.252 0.004 RESID 104 (L): CA 54.576 54.576 54.697 -0.121 RESID 104 (L): CB 42.832 42.832 42.345 0.487 RESID 104 (L): H 7.352 7.352 7.019 0.333 RESID 105 (I): N 115.391 115.391 115.445 -0.054 RESID 105 (I): HA 4.291 4.291 3.701 0.590 RESID 105 (I): CA 60.060 60.060 63.672 -3.612 RESID 105 (I): CB 39.592 39.592 38.296 1.296 RESID 105 (I): H 7.619 7.619 8.457 -0.838 RESID 106 (D): N 119.972 119.972 116.157 3.815 RESID 106 (D): HA 4.430 4.430 4.602 -0.172 RESID 106 (D): CA 55.770 55.770 54.213 1.557 RESID 106 (D): CB 41.147 41.147 42.670 -1.523 RESID 106 (D): H 7.998 7.998 7.960 0.038 RESID 107 (G): N 109.601 109.601 109.056 0.545 RESID 107 (G): CA 45.444 45.444 44.808 0.636 RESID 107 (G): H 8.524 8.524 7.640 0.884 RESID 108 (V): N 120.038 120.038 118.877 1.161 RESID 108 (V): HA 4.072 4.072 3.967 0.105 RESID 108 (V): CA 63.360 63.360 62.531 0.829 RESID 108 (V): CB 32.128 32.128 32.190 -0.062 RESID 108 (V): H 7.024 7.024 7.769 -0.745 RESID 109 (V): N 119.135 119.135 122.269 -3.134 RESID 109 (V): HA 4.799 4.799 4.111 0.688 RESID 109 (V): CA 59.127 59.127 61.721 -2.594 RESID 109 (V): CB 35.660 35.660 32.648 3.012 RESID 109 (V): H 8.880 8.880 8.602 0.278 RESID 110 (E): N 122.627 122.627 126.187 -3.560 RESID 110 (E): HA 3.607 3.607 3.865 -0.258 RESID 110 (E): CA 61.975 61.975 59.738 2.237 RESID 110 (E): CB 28.929 28.929 29.689 -0.760 RESID 110 (E): H 9.603 9.603 8.881 0.722 RESID 111 (A): N 118.291 118.291 118.000 0.291 RESID 111 (A): HA 4.072 4.072 4.175 -0.103 RESID 111 (A): CA 55.422 55.422 53.786 1.635 RESID 111 (A): CB 18.647 18.647 18.427 0.220 RESID 111 (A): H 8.604 8.604 8.157 0.447 RESID 112 (D): N 115.647 115.647 119.898 -4.251 RESID 112 (D): HA 4.476 4.476 4.605 -0.129 RESID 112 (D): CA 57.490 57.490 56.512 0.978 RESID 112 (D): CB 42.002 42.002 41.406 0.596 RESID 112 (D): H 7.612 7.612 7.925 -0.313 RESID 113 (L): N 120.848 120.848 120.120 0.728 RESID 113 (L): HA 3.996 3.996 4.084 -0.088 RESID 113 (L): CA 57.822 57.822 57.470 0.352 RESID 113 (L): CB 41.117 41.117 42.044 -0.927 RESID 113 (L): H 7.319 7.319 7.379 -0.060 RESID 114 (V): N 118.911 118.911 117.677 1.234 RESID 114 (V): HA 3.368 3.368 3.736 -0.368 RESID 114 (V): CA 66.945 66.945 65.698 1.247 RESID 114 (V): CB 31.915 31.915 31.533 0.382 RESID 114 (V): H 7.856 7.856 7.356 0.500 RESID 115 (E): N 117.004 117.004 119.450 -2.446 RESID 115 (E): HA 3.976 3.976 4.196 -0.220 RESID 115 (E): CA 59.362 59.362 58.236 1.126 RESID 115 (E): CB 29.691 29.691 29.349 0.342 RESID 115 (E): H 8.067 8.067 7.828 0.239 RESID 116 (A): N 116.819 116.819 120.292 -3.473 RESID 116 (A): HA 4.478 4.478 4.450 0.028 RESID 116 (A): CA 54.046 54.046 53.243 0.803 RESID 116 (A): CB 21.467 21.467 20.142 1.325 RESID 116 (A): H 7.115 7.115 7.491 -0.376 RESID 117 (L): N 114.158 114.158 117.312 -3.154 RESID 117 (L): HA 5.046 5.046 4.760 0.286 RESID 117 (L): CA 55.269 55.269 54.736 0.533 RESID 117 (L): CB 43.448 43.448 43.503 -0.055 RESID 117 (L): H 7.827 7.827 7.565 0.262 RESID 118 (Q): N 118.824 118.824 119.202 -0.378 RESID 118 (Q): HA 4.682 4.682 4.357 0.325 RESID 118 (Q): CA 57.942 57.942 57.494 0.448 RESID 118 (Q): CB 26.773 26.773 28.431 -1.658 RESID 118 (Q): H 8.506 8.506 7.488 1.018 RESID 119 (E): N 117.865 117.865 118.171 -0.306 RESID 119 (E): HA 3.995 3.995 4.038 -0.043 RESID 119 (E): CA 57.622 57.622 57.056 0.566 RESID 119 (E): CB 29.050 29.050 29.125 -0.075 RESID 119 (E): H 7.928 7.928 7.777 0.151 RESID 120 (F): N 118.581 118.581 116.615 1.966 RESID 120 (F): HA 4.529 4.529 4.618 -0.089 RESID 120 (F): CA 59.579 59.579 58.121 1.458 RESID 120 (F): CB 38.359 38.359 40.683 -2.324 RESID 120 (F): H 7.791 7.791 7.459 0.332 RESID 121 (G): N 107.714 107.714 105.074 2.640 RESID 121 (G): CA 44.976 44.976 44.978 -0.002 RESID 121 (G): H 7.475 7.475 7.427 0.048 RESID 122 (P): HA 4.595 4.595 4.699 -0.104 RESID 122 (P): CA 63.244 63.244 63.067 0.177 RESID 122 (P): CB 32.142 32.142 32.741 -0.599 RESID 123 (I): N 125.208 125.208 122.593 2.615 RESID 123 (I): HA 3.971 3.971 3.988 -0.017 RESID 123 (I): CA 61.760 61.760 60.127 1.633 RESID 123 (I): CB 40.972 40.972 40.911 0.061 RESID 123 (I): H 8.653 8.653 7.956 0.697 RESID 124 (S): N 122.827 122.827 120.629 2.198 RESID 124 (S): HA 4.651 4.651 4.527 0.124 RESID 124 (S): CA 59.320 59.320 59.207 0.113 RESID 124 (S): CB 64.823 64.823 65.173 -0.350 RESID 124 (S): H 9.281 9.281 8.908 0.373 RESID 125 (Y): N 121.148 121.148 116.766 4.382 RESID 125 (Y): HA 4.610 4.610 4.695 -0.085 RESID 125 (Y): CA 59.112 59.112 57.806 1.306 RESID 125 (Y): CB 42.865 42.865 42.010 0.855 RESID 125 (Y): H 7.947 7.947 7.688 0.259 RESID 126 (V): N 123.893 123.893 122.283 1.610 RESID 126 (V): HA 4.749 4.749 4.588 0.161 RESID 126 (V): CA 60.531 60.531 60.548 -0.017 RESID 126 (V): CB 35.693 35.693 35.630 0.063 RESID 126 (V): H 7.443 7.443 7.025 0.418 RESID 127 (V): N 123.239 123.239 121.720 1.519 RESID 127 (V): HA 4.454 4.454 4.353 0.101 RESID 127 (V): CA 61.115 61.115 60.004 1.111 RESID 127 (V): CB 35.840 35.840 36.176 -0.336 RESID 127 (V): H 8.917 8.917 8.487 0.430 RESID 128 (V): N 125.271 125.271 126.113 -0.842 RESID 128 (V): HA 4.261 4.261 4.365 -0.104 RESID 128 (V): CA 61.668 61.668 60.642 1.026 RESID 128 (V): CB 33.172 33.172 34.697 -1.524 RESID 128 (V): H 8.841 8.841 8.409 0.432 RESID 129 (M): N 125.802 125.802 124.427 1.375 RESID 129 (M): CB 32.578 32.578 33.273 -0.695 RESID 129 (M): H 8.705 8.705 8.910 -0.205 RESID 130 (P): HA 4.316 4.316 4.342 -0.026 RESID 130 (P): CA 65.571 65.571 64.556 1.015 RESID 130 (P): CB 32.551 32.551 32.083 0.468 RESID 131 (K): HA 4.202 4.202 4.211 -0.009 RESID 131 (K): CA 58.686 58.686 57.357 1.329 RESID 132 (K): N 114.460 114.460 117.471 -3.011 RESID 132 (K): HA 4.503 4.503 4.499 0.004 RESID 132 (K): CA 54.749 54.749 54.938 -0.189 RESID 132 (K): H 7.347 7.347 7.577 -0.230 RESID 133 (R): N 116.946 116.946 118.455 -1.509 RESID 133 (R): HA 3.941 3.941 3.964 -0.023 RESID 133 (R): CA 57.509 57.509 57.038 0.471 RESID 133 (R): CB 27.806 27.806 28.411 -0.605 RESID 133 (R): H 8.089 8.089 7.946 0.143 RESID 134 (Q): N 113.755 113.755 114.893 -1.138 RESID 134 (Q): HA 5.410 5.410 4.981 0.429 RESID 134 (Q): CA 53.558 53.558 54.543 -0.985 RESID 134 (Q): CB 35.763 35.763 34.404 1.359 RESID 134 (Q): H 7.355 7.355 7.612 -0.257 RESID 135 (A): N 119.434 119.434 120.943 -1.509 RESID 135 (A): HA 5.095 5.095 5.043 0.052 RESID 135 (A): CA 51.360 51.360 50.575 0.785 RESID 135 (A): CB 24.882 24.882 22.714 2.168 RESID 135 (A): H 8.985 8.985 8.075 0.910 RESID 136 (L): N 119.835 119.835 118.668 1.167 RESID 136 (L): HA 5.473 5.473 5.450 0.023 RESID 136 (L): CA 53.880 53.880 53.649 0.231 RESID 136 (L): CB 46.228 46.228 46.967 -0.739 RESID 136 (L): H 9.024 9.024 8.697 0.327 RESID 137 (V): N 121.279 121.279 120.035 1.244 RESID 137 (V): HA 4.418 4.418 4.642 -0.224 RESID 137 (V): CA 61.158 61.158 60.681 0.477 RESID 137 (V): CB 34.897 34.897 35.634 -0.737 RESID 137 (V): H 8.870 8.870 8.662 0.208 RESID 138 (E): N 129.089 129.089 126.335 2.754 RESID 138 (E): HA 5.008 5.008 5.099 -0.091 RESID 138 (E): CA 54.460 54.460 54.131 0.329 RESID 138 (E): CB 32.984 32.984 32.899 0.085 RESID 138 (E): H 9.263 9.263 8.782 0.481 RESID 139 (F): N 129.049 129.049 126.218 2.831 RESID 139 (F): HA 4.613 4.613 4.681 -0.068 RESID 139 (F): CA 60.037 60.037 58.879 1.158 RESID 139 (F): CB 39.579 39.579 40.190 -0.611 RESID 139 (F): H 9.440 9.440 9.369 0.071 RESID 140 (E): N 119.820 119.820 121.848 -2.028 RESID 140 (E): HA 4.042 4.042 4.205 -0.163 RESID 140 (E): CA 59.264 59.264 58.144 1.120 RESID 140 (E): CB 30.871 30.871 30.625 0.246 RESID 140 (E): H 8.695 8.695 8.723 -0.028 RESID 141 (D): N 115.192 115.192 116.014 -0.822 RESID 141 (D): HA 4.955 4.955 4.740 0.215 RESID 141 (D): CA 52.439 52.439 53.308 -0.869 RESID 141 (D): CB 45.696 45.696 43.633 2.063 RESID 141 (D): H 8.577 8.577 7.742 0.835 RESID 142 (V): N 122.159 122.159 123.385 -1.226 RESID 142 (V): HA 3.805 3.805 3.999 -0.194 RESID 142 (V): CA 64.988 64.988 64.227 0.761 RESID 142 (V): CB 32.146 32.146 32.258 -0.112 RESID 142 (V): H 8.570 8.570 8.602 -0.032 RESID 143 (L): N 121.632 121.632 120.257 1.375 RESID 143 (L): HA 4.016 4.016 4.263 -0.247 RESID 143 (L): CA 58.403 58.403 56.460 1.943 RESID 143 (L): CB 41.287 41.287 41.612 -0.325 RESID 143 (L): H 8.495 8.495 8.761 -0.266 RESID 144 (G): N 105.889 105.889 106.453 -0.564 RESID 144 (G): CA 47.195 47.195 46.721 0.474 RESID 144 (G): H 7.701 7.701 7.652 0.049 RESID 145 (A): N 122.148 122.148 121.774 0.374 RESID 145 (A): HA 3.330 3.330 3.204 0.126 RESID 145 (A): CA 54.949 54.949 53.708 1.241 RESID 145 (A): CB 20.889 20.889 18.546 2.343 RESID 145 (A): H 6.226 6.226 7.267 -1.041 RESID 146 (C): N 116.215 116.215 116.577 -0.362 RESID 146 (C): HA 4.660 4.660 4.553 0.107 RESID 146 (C): CA 61.174 61.174 60.481 0.693 RESID 146 (C): CB 26.955 26.955 27.814 -0.859 RESID 146 (C): H 8.716 8.716 7.619 1.097 RESID 147 (N): N 118.561 118.561 118.508 0.053 RESID 147 (N): HA 4.466 4.466 4.556 -0.090 RESID 147 (N): CA 55.710 55.710 54.611 1.099 RESID 147 (N): CB 37.575 37.575 38.107 -0.532 RESID 147 (N): H 8.351 8.351 7.726 0.625 RESID 148 (A): N 123.316 123.316 119.728 3.588 RESID 148 (A): HA 2.352 2.352 2.537 -0.185 RESID 148 (A): CA 54.906 54.906 53.781 1.125 RESID 148 (A): CB 18.140 18.140 18.932 -0.792 RESID 148 (A): H 7.462 7.462 6.896 0.566 RESID 149 (V): N 117.650 117.650 117.018 0.632 RESID 149 (V): HA 3.157 3.157 3.662 -0.505 RESID 149 (V): CA 67.158 67.158 64.607 2.551 RESID 149 (V): CB 31.433 31.433 31.066 0.367 RESID 149 (V): H 8.345 8.345 7.152 1.193 RESID 150 (N): N 117.987 117.987 117.471 0.516 RESID 150 (N): HA 4.518 4.518 4.483 0.035 RESID 150 (N): CA 56.019 56.019 55.405 0.614 RESID 150 (N): CB 41.264 41.264 38.616 2.648 RESID 150 (N): H 8.855 8.855 7.568 1.287 RESID 151 (Y): N 122.624 122.624 119.119 3.505 RESID 151 (Y): HA 4.195 4.195 4.531 -0.336 RESID 151 (Y): CA 62.179 62.179 59.834 2.345 RESID 151 (Y): CB 39.295 39.295 40.093 -0.798 RESID 151 (Y): H 8.000 8.000 7.340 0.660 RESID 152 (A): N 120.330 120.330 121.275 -0.945 RESID 152 (A): HA 4.540 4.540 4.840 -0.300 RESID 152 (A): CA 52.702 52.702 53.162 -0.460 RESID 152 (A): CB 18.676 18.676 18.774 -0.098 RESID 152 (A): H 8.070 8.070 7.419 0.651 RESID 153 (A): N 120.188 120.188 119.457 0.731 RESID 153 (A): HA 4.138 4.138 4.385 -0.247 RESID 153 (A): CA 55.003 55.003 53.487 1.516 RESID 153 (A): CB 18.465 18.465 19.356 -0.891 RESID 153 (A): H 7.500 7.500 7.770 -0.270 RESID 154 (D): N 113.070 113.070 116.796 -3.726 RESID 154 (D): HA 4.919 4.919 4.673 0.246 RESID 154 (D): CA 54.040 54.040 54.133 -0.093 RESID 154 (D): H 7.129 7.129 7.786 -0.657 RESID 155 (N): N 117.983 117.983 117.297 0.686 RESID 155 (N): HA 4.778 4.778 4.889 -0.111 RESID 155 (N): CA 52.150 52.150 52.357 -0.207 RESID 155 (N): CB 42.477 42.477 40.151 2.326 RESID 155 (N): H 7.713 7.713 7.708 0.005 RESID 156 (Q): N 117.303 117.303 119.692 -2.389 RESID 156 (Q): HA 4.409 4.409 4.337 0.072 RESID 156 (Q): CA 55.410 55.410 55.579 -0.169 RESID 156 (Q): CB 30.636 30.636 29.737 0.899 RESID 156 (Q): H 8.176 8.176 8.569 -0.393 RESID 157 (I): N 125.455 125.455 122.732 2.723 RESID 157 (I): HA 4.413 4.413 4.604 -0.191 RESID 157 (I): CA 61.461 61.461 59.106 2.355 RESID 157 (I): CB 39.105 39.105 40.974 -1.869 RESID 157 (I): H 8.918 8.918 8.432 0.486 RESID 158 (Y): N 126.365 126.365 125.987 0.378 RESID 158 (Y): HA 4.683 4.683 4.840 -0.157 RESID 158 (Y): CA 57.241 57.241 59.066 -1.825 RESID 158 (Y): CB 40.645 40.645 39.899 0.746 RESID 158 (Y): H 8.733 8.733 8.818 -0.085 RESID 159 (I): N 121.220 121.220 120.134 1.086 RESID 159 (I): HA 4.255 4.255 4.291 -0.036 RESID 159 (I): CA 60.130 60.130 61.154 -1.024 RESID 159 (I): CB 38.977 38.977 40.809 -1.832 RESID 159 (I): H 8.852 8.852 7.937 0.915 RESID 160 (A): N 131.890 131.890 120.247 11.643 RESID 160 (A): HA 4.108 4.108 4.628 -0.520 RESID 160 (A): CA 53.085 53.085 51.879 1.206 RESID 160 (A): CB 17.504 17.504 19.915 -2.411 RESID 160 (A): H 9.677 9.677 7.859 1.818 RESID 161 (G): N 101.533 101.533 105.371 -3.838 RESID 161 (G): CA 45.469 45.469 44.921 0.548 RESID 161 (G): H 8.674 8.674 8.187 0.487 RESID 162 (H): N 120.337 120.337 118.209 2.128 RESID 162 (H): HA 5.189 5.189 5.111 0.078 RESID 162 (H): CA 53.969 53.969 53.769 0.200 RESID 162 (H): CB 32.597 32.597 31.143 1.454 RESID 162 (H): H 7.966 7.966 7.892 0.074 RESID 163 (P): HA 4.268 4.268 3.561 0.707 RESID 163 (P): CA 63.310 63.310 62.365 0.945 RESID 163 (P): CB 32.169 32.169 32.050 0.119 RESID 164 (A): N 124.745 124.745 121.907 2.838 RESID 164 (A): HA 4.592 4.592 4.295 0.297 RESID 164 (A): CA 50.294 50.294 51.039 -0.746 RESID 164 (A): CB 22.720 22.720 21.779 0.941 RESID 164 (A): H 8.036 8.036 8.039 -0.003 RESID 165 (F): N 118.002 118.002 115.746 2.256 RESID 165 (F): HA 4.960 4.960 4.935 0.025 RESID 165 (F): CA 57.221 57.221 57.264 -0.043 RESID 165 (F): CB 40.963 40.963 43.701 -2.738 RESID 165 (F): H 8.223 8.223 8.789 -0.566 RESID 166 (V): N 121.502 121.502 120.591 0.911 RESID 166 (V): HA 4.895 4.895 5.123 -0.228 RESID 166 (V): CA 60.829 60.829 60.758 0.071 RESID 166 (V): CB 34.855 34.855 35.331 -0.476 RESID 166 (V): H 8.614 8.614 8.637 -0.023 RESID 167 (N): N 121.446 121.446 123.676 -2.230 RESID 167 (N): HA 4.777 4.777 4.750 0.027 RESID 167 (N): CA 51.961 51.961 51.104 0.857 RESID 167 (N): CB 42.575 42.575 41.940 0.635 RESID 167 (N): H 8.360 8.360 8.648 -0.288 RESID 168 (Y): N 120.459 120.459 119.318 1.141 RESID 168 (Y): HA 4.743 4.743 4.625 0.118 RESID 168 (Y): CA 60.088 60.088 59.932 0.156 RESID 168 (Y): CB 39.235 39.235 39.106 0.129 RESID 168 (Y): H 8.506 8.506 8.407 0.099 RESID 169 (S): N 115.466 115.466 113.493 1.973 RESID 169 (S): HA 4.791 4.791 4.889 -0.098 RESID 169 (S): CA 56.439 56.439 57.139 -0.700 RESID 169 (S): CB 64.082 64.082 65.703 -1.621 RESID 169 (S): H 8.918 8.918 8.642 0.276 RESID 170 (T): HA 4.173 4.173 4.345 -0.172 RESID 170 (T): CA 63.884 63.884 62.932 0.952 RESID 170 (T): CB 69.038 69.038 68.720 0.318 RESID 171 (S): N 119.092 119.092 117.905 1.187 RESID 171 (S): HA 4.522 4.522 4.530 -0.008 RESID 171 (S): CA 58.398 58.398 58.982 -0.584 RESID 171 (S): CB 64.162 64.162 64.496 -0.334 RESID 171 (S): H 8.663 8.663 7.554 1.109 RESID 172 (Q): N 121.211 121.211 119.116 2.095 RESID 172 (Q): HA 4.447 4.447 4.425 0.022 RESID 172 (Q): CA 55.788 55.788 56.083 -0.295 RESID 172 (Q): CB 29.287 29.287 29.791 -0.504 RESID 172 (Q): H 8.687 8.687 8.690 -0.003 RESID 173 (K): N 116.453 116.453 120.264 -3.811 RESID 173 (K): HA 4.131 4.131 4.853 -0.722 RESID 173 (K): CA 55.751 55.751 55.708 0.043 RESID 173 (K): CB 35.581 35.581 34.944 0.637 RESID 173 (K): H 7.513 7.513 7.275 0.238 RESID 174 (I): N 124.969 124.969 124.730 0.239 RESID 174 (I): HA 3.834 3.834 4.356 -0.522 RESID 174 (I): CA 63.040 63.040 60.362 2.678 RESID 174 (I): CB 38.760 38.760 39.948 -1.188 RESID 174 (I): H 8.701 8.701 8.509 0.192 RESID 175 (S): N 124.113 124.113 121.005 3.108 RESID 175 (S): H 8.692 8.692 8.602 0.090 RESID 176 (R): N 125.524 125.524 123.818 1.706 RESID 176 (R): HA 4.702 4.702 4.075 0.627 RESID 176 (R): CA 53.538 53.538 55.815 -2.277 RESID 176 (R): CB 30.088 30.088 29.617 0.471 RESID 176 (R): H 8.379 8.379 8.782 -0.403 RESID 177 (P): HA 4.343 4.343 3.003 1.340 RESID 177 (P): CA 63.660 63.660 62.471 1.190 RESID 177 (P): CB 32.134 32.134 31.860 0.274 RESID 178 (G): N 109.773 109.773 109.531 0.242 RESID 178 (G): CA 45.400 45.400 44.820 0.580 RESID 178 (G): H 8.520 8.520 7.878 0.642 RESID 179 (D): N 120.705 120.705 120.521 0.184 RESID 179 (D): HA 4.664 4.664 4.846 -0.182 RESID 179 (D): CA 54.630 54.630 53.042 1.588 RESID 179 (D): CB 41.275 41.275 42.568 -1.293 RESID 179 (D): H 8.113 8.113 8.312 -0.199 RESID 180 (S): N 115.491 115.491 114.714 0.777 RESID 180 (S): HA 4.510 4.510 4.423 0.087 RESID 180 (S): CA 58.400 58.400 59.686 -1.286 RESID 180 (S): CB 64.095 64.095 63.271 0.824 RESID 180 (S): H 8.278 8.278 8.339 -0.061 RESID 181 (D): N 122.472 122.472 120.054 2.418 RESID 181 (D): HA 4.690 4.690 4.816 -0.126 RESID 181 (D): CA 54.614 54.614 53.688 0.926 RESID 181 (D): CB 41.303 41.303 42.934 -1.631 RESID 181 (D): H 8.371 8.371 7.664 0.707 RESID 182 (D): N 121.277 121.277 121.562 -0.285 RESID 182 (D): HA 4.661 4.661 4.752 -0.091 RESID 182 (D): CA 54.668 54.668 53.008 1.660 RESID 182 (D): CB 41.275 41.275 43.527 -2.252 RESID 182 (D): H 8.323 8.323 8.110 0.213 RESID 183 (S): N 116.407 116.407 117.371 -0.964 RESID 183 (S): HA 4.426 4.426 4.501 -0.075 RESID 183 (S): CA 59.256 59.256 58.568 0.688 RESID 183 (S): CB 63.865 63.865 63.056 0.809 RESID 183 (S): H 8.321 8.321 8.481 -0.160 RESID 184 (R): N 122.019 122.019 125.546 -3.527 RESID 184 (R): HA 4.420 4.420 4.477 -0.057 RESID 184 (R): CA 56.430 56.430 55.085 1.345 RESID 184 (R): CB 30.629 30.629 32.767 -2.138 RESID 184 (R): H 8.161 8.161 8.420 -0.259 RESID 185 (S): N 116.571 116.571 116.453 0.118 RESID 185 (S): HA 4.527 4.527 4.317 0.210 RESID 185 (S): CA 58.450 58.450 60.594 -2.144 RESID 185 (S): CB 63.868 63.868 63.162 0.706 RESID 185 (S): H 8.243 8.243 8.805 -0.562 RESID 186 (V): N 120.922 120.922 117.655 3.267 RESID 186 (V): HA 4.230 4.230 4.252 -0.022 RESID 186 (V): CA 62.440 62.440 62.496 -0.056 RESID 186 (V): CB 32.801 32.801 31.812 0.989 RESID 186 (V): H 8.082 8.082 7.519 0.563 RESID 187 (N): N 122.174 122.174 118.082 4.092 RESID 187 (N): HA 4.864 4.864 4.906 -0.042 RESID 187 (N): CA 53.390 53.390 53.059 0.331 RESID 187 (N): CB 39.361 39.361 39.845 -0.484 RESID 187 (N): H 8.431 8.431 8.008 0.423 N HA C CA CB H RESID 86 (N): 0.176 0.082 ----- -0.033 0.609 -0.285 RESID 87 (Y): 6.183 0.310 ----- -0.963 2.385 0.853 RESID 88 (D): 3.027 -0.212 ----- 1.503 -1.583 0.574 RESID 89 (D): 2.462 0.005 ----- 1.205 1.359 -0.303 RESID 90 (P): ----- 0.132 ----- -0.256 0.322 ----- RESID 91 (H): 6.529 -0.145 ----- 1.054 -1.267 0.473 RESID 92 (K): -1.425 -0.203 ----- -0.147 -0.857 -0.305 RESID 93 (T): 7.005 -0.218 ----- 1.074 0.436 0.096 RESID 94 (P): ----- -0.093 ----- -0.714 0.319 ----- RESID 95 (A): 0.906 -1.227 ----- -0.053 2.152 0.024 RESID 96 (S): 0.722 0.542 ----- -4.188 3.293 -1.720 RESID 97 (P): ----- 0.112 ----- 0.730 0.146 ----- RESID 98 (V): 0.649 -0.274 ----- 0.304 -2.736 0.837 RESID 99 (V): 1.479 0.233 ----- -0.182 -1.005 0.484 RESID 100 (H): 1.708 0.066 ----- 0.320 1.232 0.489 RESID 101 (I): 3.610 0.399 ----- 0.232 0.330 0.951 RESID 102 (R): 2.213 0.377 ----- -0.316 0.208 -0.083 RESID 103 (G): -0.066 ----- ----- 0.648 ----- 0.293 RESID 104 (L): -2.747 0.004 ----- -0.121 0.487 0.333 RESID 105 (I): -0.054 0.590 ----- -3.612 1.296 -0.838 RESID 106 (D): 3.815 -0.172 ----- 1.557 -1.523 0.038 RESID 107 (G): 0.545 ----- ----- 0.636 ----- 0.884 RESID 108 (V): 1.161 0.105 ----- 0.829 -0.062 -0.745 RESID 109 (V): -3.134 0.688 ----- -2.594 3.012 0.278 RESID 110 (E): -3.560 -0.258 ----- 2.237 -0.760 0.722 RESID 111 (A): 0.291 -0.103 ----- 1.635 0.220 0.447 RESID 112 (D): -4.251 -0.129 ----- 0.978 0.596 -0.313 RESID 113 (L): 0.728 -0.088 ----- 0.352 -0.927 -0.060 RESID 114 (V): 1.234 -0.368 ----- 1.247 0.382 0.500 RESID 115 (E): -2.446 -0.220 ----- 1.126 0.342 0.239 RESID 116 (A): -3.473 0.028 ----- 0.803 1.325 -0.376 RESID 117 (L): -3.154 0.286 ----- 0.533 -0.055 0.262 RESID 118 (Q): -0.378 0.325 ----- 0.448 -1.658 1.018 RESID 119 (E): -0.306 -0.043 ----- 0.566 -0.075 0.151 RESID 120 (F): 1.966 -0.089 ----- 1.458 -2.324 0.332 RESID 121 (G): 2.640 ----- ----- -0.002 ----- 0.048 RESID 122 (P): ----- -0.104 ----- 0.177 -0.599 ----- RESID 123 (I): 2.615 -0.017 ----- 1.633 0.061 0.697 RESID 124 (S): 2.198 0.124 ----- 0.113 -0.350 0.373 RESID 125 (Y): 4.382 -0.085 ----- 1.306 0.855 0.259 RESID 126 (V): 1.610 0.161 ----- -0.017 0.063 0.418 RESID 127 (V): 1.519 0.101 ----- 1.111 -0.336 0.430 RESID 128 (V): -0.842 -0.104 ----- 1.026 -1.524 0.432 RESID 129 (M): 1.375 ----- ----- ----- -0.695 -0.205 RESID 130 (P): ----- -0.026 ----- 1.015 0.468 ----- RESID 131 (K): ----- -0.009 ----- 1.329 ----- ----- RESID 132 (K): -3.011 0.004 ----- -0.189 ----- -0.230 RESID 133 (R): -1.509 -0.023 ----- 0.471 -0.605 0.143 RESID 134 (Q): -1.138 0.429 ----- -0.985 1.359 -0.257 RESID 135 (A): -1.509 0.052 ----- 0.785 2.168 0.910 RESID 136 (L): 1.167 0.023 ----- 0.231 -0.739 0.327 RESID 137 (V): 1.244 -0.224 ----- 0.477 -0.737 0.208 RESID 138 (E): 2.754 -0.091 ----- 0.329 0.085 0.481 RESID 139 (F): 2.831 -0.068 ----- 1.158 -0.611 0.071 RESID 140 (E): -2.028 -0.163 ----- 1.120 0.246 -0.028 RESID 141 (D): -0.822 0.215 ----- -0.869 2.063 0.835 RESID 142 (V): -1.226 -0.194 ----- 0.761 -0.112 -0.032 RESID 143 (L): 1.375 -0.247 ----- 1.943 -0.325 -0.266 RESID 144 (G): -0.564 ----- ----- 0.474 ----- 0.049 RESID 145 (A): 0.374 0.126 ----- 1.241 2.343 -1.041 RESID 146 (C): -0.362 0.107 ----- 0.693 -0.859 1.097 RESID 147 (N): 0.053 -0.090 ----- 1.099 -0.532 0.625 RESID 148 (A): 3.588 -0.185 ----- 1.125 -0.792 0.566 RESID 149 (V): 0.632 -0.505 ----- 2.551 0.367 1.193 RESID 150 (N): 0.516 0.035 ----- 0.614 2.648 1.287 RESID 151 (Y): 3.505 -0.336 ----- 2.345 -0.798 0.660 RESID 152 (A): -0.945 -0.300 ----- -0.460 -0.098 0.651 RESID 153 (A): 0.731 -0.247 ----- 1.516 -0.891 -0.270 RESID 154 (D): -3.726 0.246 ----- -0.093 ----- -0.657 RESID 155 (N): 0.686 -0.111 ----- -0.207 2.326 0.005 RESID 156 (Q): -2.389 0.072 ----- -0.169 0.899 -0.393 RESID 157 (I): 2.723 -0.191 ----- 2.355 -1.869 0.486 RESID 158 (Y): 0.378 -0.157 ----- -1.825 0.746 -0.085 RESID 159 (I): 1.086 -0.036 ----- -1.024 -1.832 0.915 RESID 160 (A): 11.643 -0.520 ----- 1.206 -2.411 1.818 RESID 161 (G): -3.838 ----- ----- 0.548 ----- 0.487 RESID 162 (H): 2.128 0.078 ----- 0.200 1.454 0.074 RESID 163 (P): ----- 0.707 ----- 0.945 0.119 ----- RESID 164 (A): 2.838 0.297 ----- -0.746 0.941 -0.003 RESID 165 (F): 2.256 0.025 ----- -0.043 -2.738 -0.566 RESID 166 (V): 0.911 -0.228 ----- 0.071 -0.476 -0.023 RESID 167 (N): -2.230 0.027 ----- 0.857 0.635 -0.288 RESID 168 (Y): 1.141 0.118 ----- 0.156 0.129 0.099 RESID 169 (S): 1.973 -0.098 ----- -0.700 -1.621 0.276 RESID 170 (T): ----- -0.172 ----- 0.952 0.318 ----- RESID 171 (S): 1.187 -0.008 ----- -0.584 -0.334 1.109 RESID 172 (Q): 2.095 0.022 ----- -0.295 -0.504 -0.003 RESID 173 (K): -3.811 -0.722 ----- 0.043 0.637 0.238 RESID 174 (I): 0.239 -0.522 ----- 2.678 -1.188 0.192 RESID 175 (S): 3.108 ----- ----- ----- ----- 0.090 RESID 176 (R): 1.706 0.627 ----- -2.277 0.471 -0.403 RESID 177 (P): ----- 1.340 ----- 1.190 0.274 ----- RESID 178 (G): 0.242 ----- ----- 0.580 ----- 0.642 RESID 179 (D): 0.184 -0.182 ----- 1.588 -1.293 -0.199 RESID 180 (S): 0.777 0.087 ----- -1.286 0.824 -0.061 RESID 181 (D): 2.418 -0.126 ----- 0.926 -1.631 0.707 RESID 182 (D): -0.285 -0.091 ----- 1.660 -2.252 0.213 RESID 183 (S): -0.964 -0.075 ----- 0.688 0.809 -0.160 RESID 184 (R): -3.527 -0.057 ----- 1.345 -2.138 -0.259 RESID 185 (S): 0.118 0.210 ----- -2.144 0.706 -0.562 RESID 186 (V): 3.267 -0.022 ----- -0.056 0.989 0.563 RESID 187 (N): 4.092 -0.042 ----- 0.331 -0.484 0.423 DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 93 Average Difference: -0.742 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 107 Average Difference: -0.013 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 101 Average Difference: -0.398 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 93 Average Difference: -0.046 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 93 Average Difference: -0.208 +/- 0.541 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.290 0.040 RESID 85 (E): CA 56.443 56.443 57.585 -1.142 RESID 85 (E): CB 36.172 36.172 29.968 6.204 RESID 86 (N): N 119.520 119.520 115.515 4.005 RESID 86 (N): HA 4.698 4.698 4.738 -0.040 RESID 86 (N): CA 53.187 53.187 52.481 0.706 RESID 86 (N): CB 39.214 39.214 39.330 -0.116 RESID 86 (N): H 8.492 8.492 7.880 0.612 RESID 87 (Y): N 121.070 121.070 123.163 -2.093 RESID 87 (Y): HA 4.577 4.577 4.038 0.539 RESID 87 (Y): CA 57.914 57.914 59.715 -1.801 RESID 87 (Y): CB 38.717 38.717 38.448 0.269 RESID 87 (Y): H 8.173 8.173 8.372 -0.199 RESID 88 (D): N 121.903 121.903 119.822 2.081 RESID 88 (D): HA 4.590 4.590 4.330 0.260 RESID 88 (D): CA 54.121 54.121 55.631 -1.510 RESID 88 (D): CB 41.463 41.463 40.876 0.587 RESID 88 (D): H 8.205 8.205 7.086 1.119 RESID 89 (D): N 121.760 121.760 113.396 8.364 RESID 89 (D): HA 4.835 4.835 4.732 0.103 RESID 89 (D): CA 52.104 52.104 52.183 -0.079 RESID 89 (D): CB 41.814 41.814 41.795 0.019 RESID 89 (D): H 8.035 8.035 7.580 0.455 RESID 90 (P): HA 4.448 4.448 4.386 0.062 RESID 90 (P): CA 63.833 63.833 64.341 -0.507 RESID 90 (P): CB 32.184 32.184 32.336 -0.152 RESID 91 (H): N 117.637 117.637 110.841 6.796 RESID 91 (H): HA 4.682 4.682 4.786 -0.104 RESID 91 (H): CA 56.221 56.221 55.391 0.830 RESID 91 (H): CB 29.264 29.264 29.973 -0.709 RESID 91 (H): H 8.467 8.467 7.800 0.667 RESID 92 (K): N 121.067 121.067 121.966 -0.899 RESID 92 (K): HA 4.418 4.418 4.464 -0.046 RESID 92 (K): CA 56.110 56.110 56.661 -0.551 RESID 92 (K): CB 33.133 33.133 33.260 -0.127 RESID 92 (K): H 7.923 7.923 8.018 -0.095 RESID 93 (T): N 119.990 119.990 111.076 8.914 RESID 93 (T): HA 4.541 4.541 4.627 -0.086 RESID 93 (T): CA 60.550 60.550 59.592 0.958 RESID 93 (T): CB 70.341 70.341 70.253 0.088 RESID 93 (T): H 8.105 8.105 8.192 -0.087 RESID 94 (P): HA 4.284 4.284 4.364 -0.080 RESID 94 (P): CA 62.477 62.477 63.115 -0.638 RESID 94 (P): CB 32.245 32.245 31.832 0.413 RESID 95 (A): N 121.588 121.588 120.938 0.650 RESID 95 (A): HA 1.942 1.942 2.952 -1.010 RESID 95 (A): CA 52.176 52.176 52.158 0.018 RESID 95 (A): CB 19.077 19.077 17.096 1.981 RESID 95 (A): H 7.689 7.689 7.662 0.027 RESID 96 (S): N 115.382 115.382 114.439 0.943 RESID 96 (S): HA 4.972 4.972 4.470 0.502 RESID 96 (S): CA 53.248 53.248 57.836 -4.588 RESID 96 (S): CB 67.028 67.028 63.575 3.453 RESID 96 (S): H 6.513 6.513 8.200 -1.687 RESID 97 (P): HA 4.618 4.618 4.510 0.108 RESID 97 (P): CA 64.555 64.555 63.924 0.631 RESID 97 (P): CB 32.140 32.140 32.161 -0.021 RESID 98 (V): N 119.140 119.140 118.790 0.350 RESID 98 (V): HA 5.052 5.052 5.332 -0.280 RESID 98 (V): CA 60.937 60.937 60.973 -0.036 RESID 98 (V): CB 31.783 31.783 34.871 -3.088 RESID 98 (V): H 8.573 8.573 7.607 0.966 RESID 99 (V): N 120.615 120.615 117.783 2.832 RESID 99 (V): HA 4.972 4.972 4.892 0.080 RESID 99 (V): CA 59.440 59.440 59.534 -0.094 RESID 99 (V): CB 33.979 33.979 35.515 -1.536 RESID 99 (V): H 9.500 9.500 8.863 0.637 RESID 100 (H): N 125.469 125.469 123.228 2.241 RESID 100 (H): HA 5.324 5.324 5.308 0.016 RESID 100 (H): CA 54.340 54.340 53.962 0.378 RESID 100 (H): CB 34.115 34.115 32.926 1.188 RESID 100 (H): H 9.477 9.477 9.116 0.361 RESID 101 (I): N 128.404 128.404 126.081 2.323 RESID 101 (I): HA 5.213 5.213 4.782 0.431 RESID 101 (I): CA 59.309 59.309 59.982 -0.673 RESID 101 (I): CB 38.955 38.955 40.291 -1.336 RESID 101 (I): H 9.384 9.384 8.732 0.652 RESID 102 (R): N 123.920 123.920 122.869 1.051 RESID 102 (R): HA 5.130 5.130 4.771 0.359 RESID 102 (R): CA 54.218 54.218 54.387 -0.169 RESID 102 (R): CB 34.282 34.282 34.133 0.150 RESID 102 (R): H 8.972 8.972 8.967 0.005 RESID 103 (G): N 108.133 108.133 107.935 0.198 RESID 103 (G): CA 45.876 45.876 45.208 0.668 RESID 103 (G): H 9.082 9.082 8.729 0.353 RESID 104 (L): N 116.963 116.963 119.810 -2.847 RESID 104 (L): HA 4.256 4.256 4.257 -0.001 RESID 104 (L): CA 54.576 54.576 54.837 -0.261 RESID 104 (L): CB 42.832 42.832 42.411 0.421 RESID 104 (L): H 7.352 7.352 7.234 0.118 RESID 105 (I): N 115.391 115.391 115.686 -0.295 RESID 105 (I): HA 4.291 4.291 3.692 0.599 RESID 105 (I): CA 60.060 60.060 64.164 -4.104 RESID 105 (I): CB 39.592 39.592 38.060 1.532 RESID 105 (I): H 7.619 7.619 8.396 -0.777 RESID 106 (D): N 119.972 119.972 116.175 3.797 RESID 106 (D): HA 4.430 4.430 4.597 -0.167 RESID 106 (D): CA 55.770 55.770 54.302 1.468 RESID 106 (D): CB 41.147 41.147 42.458 -1.311 RESID 106 (D): H 7.998 7.998 8.004 -0.006 RESID 107 (G): N 109.601 109.601 108.521 1.080 RESID 107 (G): CA 45.444 45.444 44.954 0.490 RESID 107 (G): H 8.524 8.524 7.754 0.770 RESID 108 (V): N 120.038 120.038 120.301 -0.263 RESID 108 (V): HA 4.072 4.072 3.897 0.175 RESID 108 (V): CA 63.360 63.360 63.298 0.062 RESID 108 (V): CB 32.128 32.128 32.594 -0.466 RESID 108 (V): H 7.024 7.024 7.845 -0.821 RESID 109 (V): N 119.135 119.135 122.598 -3.463 RESID 109 (V): HA 4.799 4.799 4.442 0.357 RESID 109 (V): CA 59.127 59.127 60.390 -1.263 RESID 109 (V): CB 35.660 35.660 33.578 2.082 RESID 109 (V): H 8.880 8.880 8.041 0.839 RESID 110 (E): N 122.627 122.627 123.107 -0.480 RESID 110 (E): HA 3.607 3.607 3.884 -0.277 RESID 110 (E): CA 61.975 61.975 59.390 2.585 RESID 110 (E): CB 28.929 28.929 29.449 -0.520 RESID 110 (E): H 9.603 9.603 8.989 0.614 RESID 111 (A): N 118.291 118.291 118.068 0.223 RESID 111 (A): HA 4.072 4.072 4.202 -0.130 RESID 111 (A): CA 55.422 55.422 53.724 1.698 RESID 111 (A): CB 18.647 18.647 18.262 0.385 RESID 111 (A): H 8.604 8.604 8.123 0.481 RESID 112 (D): N 115.647 115.647 118.376 -2.729 RESID 112 (D): HA 4.476 4.476 4.735 -0.259 RESID 112 (D): CA 57.490 57.490 55.648 1.841 RESID 112 (D): CB 42.002 42.002 42.246 -0.244 RESID 112 (D): H 7.612 7.612 7.771 -0.159 RESID 113 (L): N 120.848 120.848 120.958 -0.110 RESID 113 (L): HA 3.996 3.996 4.096 -0.100 RESID 113 (L): CA 57.822 57.822 57.921 -0.099 RESID 113 (L): CB 41.117 41.117 42.239 -1.122 RESID 113 (L): H 7.319 7.319 7.525 -0.206 RESID 114 (V): N 118.911 118.911 117.668 1.243 RESID 114 (V): HA 3.368 3.368 3.624 -0.256 RESID 114 (V): CA 66.945 66.945 65.434 1.511 RESID 114 (V): CB 31.915 31.915 32.110 -0.195 RESID 114 (V): H 7.856 7.856 7.555 0.301 RESID 115 (E): N 117.004 117.004 119.390 -2.386 RESID 115 (E): HA 3.976 3.976 4.128 -0.152 RESID 115 (E): CA 59.362 59.362 58.214 1.148 RESID 115 (E): CB 29.691 29.691 29.495 0.196 RESID 115 (E): H 8.067 8.067 8.370 -0.303 RESID 116 (A): N 116.819 116.819 120.776 -3.957 RESID 116 (A): HA 4.478 4.478 4.406 0.072 RESID 116 (A): CA 54.046 54.046 53.409 0.637 RESID 116 (A): CB 21.467 21.467 20.093 1.374 RESID 116 (A): H 7.115 7.115 7.509 -0.394 RESID 117 (L): N 114.158 114.158 117.588 -3.430 RESID 117 (L): HA 5.046 5.046 4.751 0.295 RESID 117 (L): CA 55.269 55.269 54.699 0.570 RESID 117 (L): CB 43.448 43.448 43.287 0.161 RESID 117 (L): H 7.827 7.827 7.532 0.295 RESID 118 (Q): N 118.824 118.824 118.887 -0.063 RESID 118 (Q): HA 4.682 4.682 4.367 0.315 RESID 118 (Q): CA 57.942 57.942 57.421 0.521 RESID 118 (Q): CB 26.773 26.773 28.459 -1.686 RESID 118 (Q): H 8.506 8.506 7.512 0.994 RESID 119 (E): N 117.865 117.865 118.232 -0.367 RESID 119 (E): HA 3.995 3.995 4.049 -0.054 RESID 119 (E): CA 57.622 57.622 57.164 0.458 RESID 119 (E): CB 29.050 29.050 29.131 -0.081 RESID 119 (E): H 7.928 7.928 7.825 0.103 RESID 120 (F): N 118.581 118.581 116.504 2.077 RESID 120 (F): HA 4.529 4.529 4.588 -0.059 RESID 120 (F): CA 59.579 59.579 58.153 1.426 RESID 120 (F): CB 38.359 38.359 40.188 -1.829 RESID 120 (F): H 7.791 7.791 7.545 0.246 RESID 121 (G): N 107.714 107.714 104.890 2.824 RESID 121 (G): CA 44.976 44.976 44.774 0.202 RESID 121 (G): H 7.475 7.475 7.326 0.149 RESID 122 (P): HA 4.595 4.595 4.698 -0.103 RESID 122 (P): CA 63.244 63.244 63.122 0.122 RESID 122 (P): CB 32.142 32.142 32.708 -0.566 RESID 123 (I): N 125.208 125.208 122.827 2.381 RESID 123 (I): HA 3.971 3.971 4.014 -0.043 RESID 123 (I): CA 61.760 61.760 60.179 1.581 RESID 123 (I): CB 40.972 40.972 40.832 0.140 RESID 123 (I): H 8.653 8.653 7.999 0.654 RESID 124 (S): N 122.827 122.827 121.842 0.985 RESID 124 (S): HA 4.651 4.651 4.490 0.161 RESID 124 (S): CA 59.320 59.320 58.893 0.427 RESID 124 (S): CB 64.823 64.823 64.838 -0.015 RESID 124 (S): H 9.281 9.281 8.967 0.314 RESID 125 (Y): N 121.148 121.148 118.697 2.451 RESID 125 (Y): HA 4.610 4.610 4.705 -0.095 RESID 125 (Y): CA 59.112 59.112 58.306 0.806 RESID 125 (Y): CB 42.865 42.865 41.755 1.110 RESID 125 (Y): H 7.947 7.947 7.836 0.111 RESID 126 (V): N 123.893 123.893 122.418 1.475 RESID 126 (V): HA 4.749 4.749 4.657 0.092 RESID 126 (V): CA 60.531 60.531 60.584 -0.053 RESID 126 (V): CB 35.693 35.693 35.683 0.010 RESID 126 (V): H 7.443 7.443 7.081 0.362 RESID 127 (V): N 123.239 123.239 122.593 0.646 RESID 127 (V): HA 4.454 4.454 4.399 0.055 RESID 127 (V): CA 61.115 61.115 60.283 0.832 RESID 127 (V): CB 35.840 35.840 36.869 -1.029 RESID 127 (V): H 8.917 8.917 8.555 0.362 RESID 128 (V): N 125.271 125.271 125.737 -0.466 RESID 128 (V): HA 4.261 4.261 4.469 -0.208 RESID 128 (V): CA 61.668 61.668 60.001 1.667 RESID 128 (V): CB 33.172 33.172 35.142 -1.970 RESID 128 (V): H 8.841 8.841 8.308 0.533 RESID 129 (M): N 125.802 125.802 126.788 -0.986 RESID 129 (M): CB 32.578 32.578 33.208 -0.630 RESID 129 (M): H 8.705 8.705 9.020 -0.315 RESID 130 (P): HA 4.316 4.316 4.243 0.073 RESID 130 (P): CA 65.571 65.571 64.579 0.992 RESID 130 (P): CB 32.551 32.551 31.568 0.983 RESID 131 (K): HA 4.202 4.202 4.247 -0.045 RESID 131 (K): CA 58.686 58.686 57.208 1.478 RESID 132 (K): N 114.460 114.460 117.826 -3.366 RESID 132 (K): HA 4.503 4.503 4.513 -0.010 RESID 132 (K): CA 54.749 54.749 55.190 -0.441 RESID 132 (K): H 7.347 7.347 7.936 -0.589 RESID 133 (R): N 116.946 116.946 118.468 -1.522 RESID 133 (R): HA 3.941 3.941 3.937 0.004 RESID 133 (R): CA 57.509 57.509 57.147 0.362 RESID 133 (R): CB 27.806 27.806 28.475 -0.669 RESID 133 (R): H 8.089 8.089 8.012 0.077 RESID 134 (Q): N 113.755 113.755 114.969 -1.214 RESID 134 (Q): HA 5.410 5.410 5.007 0.403 RESID 134 (Q): CA 53.558 53.558 54.587 -1.029 RESID 134 (Q): CB 35.763 35.763 34.433 1.330 RESID 134 (Q): H 7.355 7.355 7.516 -0.161 RESID 135 (A): N 119.434 119.434 121.049 -1.615 RESID 135 (A): HA 5.095 5.095 5.032 0.063 RESID 135 (A): CA 51.360 51.360 50.582 0.778 RESID 135 (A): CB 24.882 24.882 22.800 2.082 RESID 135 (A): H 8.985 8.985 8.253 0.732 RESID 136 (L): N 119.835 119.835 119.151 0.684 RESID 136 (L): HA 5.473 5.473 5.499 -0.026 RESID 136 (L): CA 53.880 53.880 53.788 0.092 RESID 136 (L): CB 46.228 46.228 47.143 -0.915 RESID 136 (L): H 9.024 9.024 8.715 0.309 RESID 137 (V): N 121.279 121.279 120.308 0.971 RESID 137 (V): HA 4.418 4.418 4.546 -0.128 RESID 137 (V): CA 61.158 61.158 60.982 0.176 RESID 137 (V): CB 34.897 34.897 35.819 -0.922 RESID 137 (V): H 8.870 8.870 8.596 0.274 RESID 138 (E): N 129.089 129.089 126.440 2.649 RESID 138 (E): HA 5.008 5.008 5.125 -0.117 RESID 138 (E): CA 54.460 54.460 54.144 0.316 RESID 138 (E): CB 32.984 32.984 32.691 0.293 RESID 138 (E): H 9.263 9.263 8.887 0.376 RESID 139 (F): N 129.049 129.049 126.371 2.678 RESID 139 (F): HA 4.613 4.613 4.684 -0.071 RESID 139 (F): CA 60.037 60.037 59.018 1.019 RESID 139 (F): CB 39.579 39.579 40.181 -0.602 RESID 139 (F): H 9.440 9.440 9.354 0.086 RESID 140 (E): N 119.820 119.820 121.815 -1.995 RESID 140 (E): HA 4.042 4.042 4.225 -0.183 RESID 140 (E): CA 59.264 59.264 58.060 1.204 RESID 140 (E): CB 30.871 30.871 30.675 0.196 RESID 140 (E): H 8.695 8.695 8.741 -0.046 RESID 141 (D): N 115.192 115.192 116.031 -0.839 RESID 141 (D): HA 4.955 4.955 4.735 0.220 RESID 141 (D): CA 52.439 52.439 53.391 -0.952 RESID 141 (D): CB 45.696 45.696 43.524 2.172 RESID 141 (D): H 8.577 8.577 7.767 0.810 RESID 142 (V): N 122.159 122.159 124.409 -2.250 RESID 142 (V): HA 3.805 3.805 3.992 -0.187 RESID 142 (V): CA 64.988 64.988 64.184 0.804 RESID 142 (V): CB 32.146 32.146 32.232 -0.086 RESID 142 (V): H 8.570 8.570 8.660 -0.090 RESID 143 (L): N 121.632 121.632 120.366 1.266 RESID 143 (L): HA 4.016 4.016 4.255 -0.239 RESID 143 (L): CA 58.403 58.403 56.389 2.014 RESID 143 (L): CB 41.287 41.287 41.592 -0.305 RESID 143 (L): H 8.495 8.495 8.814 -0.319 RESID 144 (G): N 105.889 105.889 106.502 -0.613 RESID 144 (G): CA 47.195 47.195 46.711 0.484 RESID 144 (G): H 7.701 7.701 7.743 -0.042 RESID 145 (A): N 122.148 122.148 121.680 0.468 RESID 145 (A): HA 3.330 3.330 3.337 -0.007 RESID 145 (A): CA 54.949 54.949 53.647 1.302 RESID 145 (A): CB 20.889 20.889 18.542 2.347 RESID 145 (A): H 6.226 6.226 7.260 -1.034 RESID 146 (C): N 116.215 116.215 116.157 0.058 RESID 146 (C): HA 4.660 4.660 4.523 0.137 RESID 146 (C): CA 61.174 61.174 60.539 0.635 RESID 146 (C): CB 26.955 26.955 27.664 -0.709 RESID 146 (C): H 8.716 8.716 7.674 1.042 RESID 147 (N): N 118.561 118.561 118.005 0.556 RESID 147 (N): HA 4.466 4.466 4.628 -0.162 RESID 147 (N): CA 55.710 55.710 54.452 1.258 RESID 147 (N): CB 37.575 37.575 38.173 -0.598 RESID 147 (N): H 8.351 8.351 7.635 0.716 RESID 148 (A): N 123.316 123.316 120.404 2.912 RESID 148 (A): HA 2.352 2.352 2.398 -0.046 RESID 148 (A): CA 54.906 54.906 53.514 1.393 RESID 148 (A): CB 18.140 18.140 18.939 -0.799 RESID 148 (A): H 7.462 7.462 6.851 0.611 RESID 149 (V): N 117.650 117.650 116.398 1.252 RESID 149 (V): HA 3.157 3.157 3.716 -0.559 RESID 149 (V): CA 67.158 67.158 63.782 3.376 RESID 149 (V): CB 31.433 31.433 31.091 0.342 RESID 149 (V): H 8.345 8.345 7.227 1.118 RESID 150 (N): N 117.987 117.987 118.121 -0.134 RESID 150 (N): HA 4.518 4.518 4.515 0.003 RESID 150 (N): CA 56.019 56.019 54.846 1.173 RESID 150 (N): CB 41.264 41.264 38.511 2.753 RESID 150 (N): H 8.855 8.855 7.614 1.241 RESID 151 (Y): N 122.624 122.624 118.113 4.511 RESID 151 (Y): HA 4.195 4.195 4.574 -0.379 RESID 151 (Y): CA 62.179 62.179 59.668 2.511 RESID 151 (Y): CB 39.295 39.295 40.189 -0.894 RESID 151 (Y): H 8.000 8.000 7.345 0.655 RESID 152 (A): N 120.330 120.330 120.879 -0.549 RESID 152 (A): HA 4.540 4.540 4.720 -0.180 RESID 152 (A): CA 52.702 52.702 52.697 0.005 RESID 152 (A): CB 18.676 18.676 18.692 -0.016 RESID 152 (A): H 8.070 8.070 7.427 0.643 RESID 153 (A): N 120.188 120.188 119.288 0.900 RESID 153 (A): HA 4.138 4.138 4.258 -0.120 RESID 153 (A): CA 55.003 55.003 53.269 1.734 RESID 153 (A): CB 18.465 18.465 19.165 -0.699 RESID 153 (A): H 7.500 7.500 7.605 -0.105 RESID 154 (D): N 113.070 113.070 115.930 -2.860 RESID 154 (D): HA 4.919 4.919 4.646 0.273 RESID 154 (D): CA 54.040 54.040 54.057 -0.017 RESID 154 (D): H 7.129 7.129 7.798 -0.669 RESID 155 (N): N 117.983 117.983 117.675 0.308 RESID 155 (N): HA 4.778 4.778 4.964 -0.186 RESID 155 (N): CA 52.150 52.150 52.298 -0.148 RESID 155 (N): CB 42.477 42.477 41.679 0.798 RESID 155 (N): H 7.713 7.713 7.553 0.160 RESID 156 (Q): N 117.303 117.303 118.236 -0.933 RESID 156 (Q): HA 4.409 4.409 4.302 0.107 RESID 156 (Q): CA 55.410 55.410 55.303 0.106 RESID 156 (Q): CB 30.636 30.636 29.971 0.665 RESID 156 (Q): H 8.176 8.176 8.308 -0.132 RESID 157 (I): N 125.455 125.455 122.782 2.673 RESID 157 (I): HA 4.413 4.413 4.630 -0.217 RESID 157 (I): CA 61.461 61.461 59.186 2.275 RESID 157 (I): CB 39.105 39.105 41.020 -1.915 RESID 157 (I): H 8.918 8.918 8.515 0.403 RESID 158 (Y): N 126.365 126.365 125.890 0.475 RESID 158 (Y): HA 4.683 4.683 4.815 -0.132 RESID 158 (Y): CA 57.241 57.241 58.951 -1.710 RESID 158 (Y): CB 40.645 40.645 39.783 0.862 RESID 158 (Y): H 8.733 8.733 8.784 -0.051 RESID 159 (I): N 121.220 121.220 119.700 1.520 RESID 159 (I): HA 4.255 4.255 4.341 -0.086 RESID 159 (I): CA 60.130 60.130 61.416 -1.286 RESID 159 (I): CB 38.977 38.977 40.624 -1.647 RESID 159 (I): H 8.852 8.852 8.196 0.656 RESID 160 (A): N 131.890 131.890 120.251 11.639 RESID 160 (A): HA 4.108 4.108 4.639 -0.531 RESID 160 (A): CA 53.085 53.085 51.935 1.149 RESID 160 (A): CB 17.504 17.504 20.005 -2.501 RESID 160 (A): H 9.677 9.677 7.821 1.856 RESID 161 (G): N 101.533 101.533 105.326 -3.793 RESID 161 (G): CA 45.469 45.469 44.970 0.499 RESID 161 (G): H 8.674 8.674 8.195 0.479 RESID 162 (H): N 120.337 120.337 118.217 2.120 RESID 162 (H): HA 5.189 5.189 5.117 0.072 RESID 162 (H): CA 53.969 53.969 53.776 0.193 RESID 162 (H): CB 32.597 32.597 31.119 1.478 RESID 162 (H): H 7.966 7.966 7.899 0.067 RESID 163 (P): HA 4.268 4.268 3.573 0.695 RESID 163 (P): CA 63.310 63.310 62.417 0.893 RESID 163 (P): CB 32.169 32.169 32.043 0.126 RESID 164 (A): N 124.745 124.745 122.178 2.567 RESID 164 (A): HA 4.592 4.592 4.308 0.284 RESID 164 (A): CA 50.294 50.294 50.908 -0.614 RESID 164 (A): CB 22.720 22.720 21.892 0.828 RESID 164 (A): H 8.036 8.036 7.989 0.047 RESID 165 (F): N 118.002 118.002 115.663 2.339 RESID 165 (F): HA 4.960 4.960 4.918 0.042 RESID 165 (F): CA 57.221 57.221 57.270 -0.049 RESID 165 (F): CB 40.963 40.963 43.662 -2.699 RESID 165 (F): H 8.223 8.223 8.774 -0.551 RESID 166 (V): N 121.502 121.502 120.430 1.072 RESID 166 (V): HA 4.895 4.895 5.120 -0.225 RESID 166 (V): CA 60.829 60.829 60.316 0.513 RESID 166 (V): CB 34.855 34.855 35.358 -0.503 RESID 166 (V): H 8.614 8.614 8.670 -0.056 RESID 167 (N): N 121.446 121.446 122.783 -1.337 RESID 167 (N): HA 4.777 4.777 4.758 0.019 RESID 167 (N): CA 51.961 51.961 51.395 0.566 RESID 167 (N): CB 42.575 42.575 41.120 1.455 RESID 167 (N): H 8.360 8.360 8.909 -0.549 RESID 168 (Y): N 120.459 120.459 119.762 0.697 RESID 168 (Y): HA 4.743 4.743 4.590 0.153 RESID 168 (Y): CA 60.088 60.088 59.983 0.105 RESID 168 (Y): CB 39.235 39.235 39.203 0.032 RESID 168 (Y): H 8.506 8.506 8.251 0.255 RESID 169 (S): N 115.466 115.466 113.650 1.816 RESID 169 (S): HA 4.791 4.791 4.939 -0.148 RESID 169 (S): CA 56.439 56.439 56.771 -0.332 RESID 169 (S): CB 64.082 64.082 65.565 -1.483 RESID 169 (S): H 8.918 8.918 8.641 0.277 RESID 170 (T): HA 4.173 4.173 4.294 -0.121 RESID 170 (T): CA 63.884 63.884 62.876 1.008 RESID 170 (T): CB 69.038 69.038 68.654 0.384 RESID 171 (S): N 119.092 119.092 118.041 1.051 RESID 171 (S): HA 4.522 4.522 4.561 -0.039 RESID 171 (S): CA 58.398 58.398 59.309 -0.911 RESID 171 (S): CB 64.162 64.162 64.351 -0.189 RESID 171 (S): H 8.663 8.663 7.605 1.058 RESID 172 (Q): N 121.211 121.211 117.600 3.611 RESID 172 (Q): HA 4.447 4.447 4.499 -0.052 RESID 172 (Q): CA 55.788 55.788 56.019 -0.231 RESID 172 (Q): CB 29.287 29.287 30.166 -0.879 RESID 172 (Q): H 8.687 8.687 8.534 0.153 RESID 173 (K): N 116.453 116.453 121.140 -4.687 RESID 173 (K): HA 4.131 4.131 4.788 -0.657 RESID 173 (K): CA 55.751 55.751 55.827 -0.076 RESID 173 (K): CB 35.581 35.581 35.426 0.155 RESID 173 (K): H 7.513 7.513 7.559 -0.046 RESID 174 (I): N 124.969 124.969 125.628 -0.659 RESID 174 (I): HA 3.834 3.834 4.308 -0.474 RESID 174 (I): CA 63.040 63.040 61.138 1.902 RESID 174 (I): CB 38.760 38.760 39.749 -0.989 RESID 174 (I): H 8.701 8.701 9.046 -0.345 RESID 175 (S): N 124.113 124.113 118.302 5.811 RESID 175 (S): H 8.692 8.692 8.441 0.251 RESID 176 (R): N 125.524 125.524 121.785 3.739 RESID 176 (R): HA 4.702 4.702 4.065 0.637 RESID 176 (R): CA 53.538 53.538 56.300 -2.762 RESID 176 (R): CB 30.088 30.088 29.313 0.775 RESID 176 (R): H 8.379 8.379 8.757 -0.378 RESID 177 (P): HA 4.343 4.343 2.693 1.650 RESID 177 (P): CA 63.660 63.660 62.345 1.315 RESID 177 (P): CB 32.134 32.134 31.751 0.383 RESID 178 (G): N 109.773 109.773 106.723 3.050 RESID 178 (G): CA 45.400 45.400 45.127 0.273 RESID 178 (G): H 8.520 8.520 7.869 0.651 RESID 179 (D): N 120.705 120.705 120.006 0.699 RESID 179 (D): HA 4.664 4.664 4.723 -0.059 RESID 179 (D): CA 54.630 54.630 53.766 0.864 RESID 179 (D): CB 41.275 41.275 41.622 -0.347 RESID 179 (D): H 8.113 8.113 8.007 0.106 RESID 180 (S): N 115.491 115.491 116.034 -0.543 RESID 180 (S): HA 4.510 4.510 4.827 -0.317 RESID 180 (S): CA 58.400 58.400 57.156 1.244 RESID 180 (S): CB 64.095 64.095 65.230 -1.135 RESID 180 (S): H 8.278 8.278 8.077 0.201 RESID 181 (D): N 122.472 122.472 118.835 3.637 RESID 181 (D): HA 4.690 4.690 4.802 -0.112 RESID 181 (D): CA 54.614 54.614 54.024 0.590 RESID 181 (D): CB 41.303 41.303 41.404 -0.101 RESID 181 (D): H 8.371 8.371 8.431 -0.060 RESID 182 (D): N 121.277 121.277 119.169 2.108 RESID 182 (D): HA 4.661 4.661 4.897 -0.236 RESID 182 (D): CA 54.668 54.668 53.451 1.217 RESID 182 (D): CB 41.275 41.275 43.220 -1.945 RESID 182 (D): H 8.323 8.323 7.791 0.532 RESID 183 (S): N 116.407 116.407 116.116 0.291 RESID 183 (S): HA 4.426 4.426 4.713 -0.287 RESID 183 (S): CA 59.256 59.256 57.522 1.734 RESID 183 (S): CB 63.865 63.865 64.813 -0.948 RESID 183 (S): H 8.321 8.321 8.374 -0.053 RESID 184 (R): N 122.019 122.019 121.244 0.775 RESID 184 (R): HA 4.420 4.420 4.627 -0.207 RESID 184 (R): CA 56.430 56.430 55.655 0.775 RESID 184 (R): CB 30.629 30.629 31.631 -1.002 RESID 184 (R): H 8.161 8.161 8.329 -0.168 RESID 185 (S): N 116.571 116.571 117.157 -0.586 RESID 185 (S): HA 4.527 4.527 4.450 0.077 RESID 185 (S): CA 58.450 58.450 58.699 -0.249 RESID 185 (S): CB 63.868 63.868 63.411 0.457 RESID 185 (S): H 8.243 8.243 8.383 -0.140 RESID 186 (V): N 120.922 120.922 117.574 3.348 RESID 186 (V): HA 4.230 4.230 4.461 -0.231 RESID 186 (V): CA 62.440 62.440 61.072 1.369 RESID 186 (V): CB 32.801 32.801 34.100 -1.299 RESID 186 (V): H 8.082 8.082 7.422 0.660 RESID 187 (N): N 122.174 122.174 118.805 3.369 RESID 187 (N): HA 4.864 4.864 4.916 -0.052 RESID 187 (N): CA 53.390 53.390 53.123 0.266 RESID 187 (N): CB 39.361 39.361 39.355 0.006 RESID 187 (N): H 8.431 8.431 8.588 -0.157 N HA C CA CB H RESID 86 (N): 4.005 -0.040 ----- 0.706 -0.116 0.612 RESID 87 (Y): -2.093 0.539 ----- -1.801 0.269 -0.199 RESID 88 (D): 2.081 0.260 ----- -1.510 0.587 1.119 RESID 89 (D): 8.364 0.103 ----- -0.079 0.019 0.455 RESID 90 (P): ----- 0.062 ----- -0.507 -0.152 ----- RESID 91 (H): 6.796 -0.104 ----- 0.830 -0.709 0.667 RESID 92 (K): -0.899 -0.046 ----- -0.551 -0.127 -0.095 RESID 93 (T): 8.914 -0.086 ----- 0.958 0.088 -0.087 RESID 94 (P): ----- -0.080 ----- -0.638 0.413 ----- RESID 95 (A): 0.650 -1.010 ----- 0.018 1.981 0.027 RESID 96 (S): 0.943 0.502 ----- -4.588 3.453 -1.687 RESID 97 (P): ----- 0.108 ----- 0.631 -0.021 ----- RESID 98 (V): 0.350 -0.280 ----- -0.036 -3.088 0.966 RESID 99 (V): 2.832 0.080 ----- -0.094 -1.536 0.637 RESID 100 (H): 2.241 0.016 ----- 0.378 1.188 0.361 RESID 101 (I): 2.323 0.431 ----- -0.673 -1.336 0.652 RESID 102 (R): 1.051 0.359 ----- -0.169 0.150 0.005 RESID 103 (G): 0.198 ----- ----- 0.668 ----- 0.353 RESID 104 (L): -2.847 -0.001 ----- -0.261 0.421 0.118 RESID 105 (I): -0.295 0.599 ----- -4.104 1.532 -0.777 RESID 106 (D): 3.797 -0.167 ----- 1.468 -1.311 -0.006 RESID 107 (G): 1.080 ----- ----- 0.490 ----- 0.770 RESID 108 (V): -0.263 0.175 ----- 0.062 -0.466 -0.821 RESID 109 (V): -3.463 0.357 ----- -1.263 2.082 0.839 RESID 110 (E): -0.480 -0.277 ----- 2.585 -0.520 0.614 RESID 111 (A): 0.223 -0.130 ----- 1.698 0.385 0.481 RESID 112 (D): -2.729 -0.259 ----- 1.841 -0.244 -0.159 RESID 113 (L): -0.110 -0.100 ----- -0.099 -1.122 -0.206 RESID 114 (V): 1.243 -0.256 ----- 1.511 -0.195 0.301 RESID 115 (E): -2.386 -0.152 ----- 1.148 0.196 -0.303 RESID 116 (A): -3.957 0.072 ----- 0.637 1.374 -0.394 RESID 117 (L): -3.430 0.295 ----- 0.570 0.161 0.295 RESID 118 (Q): -0.063 0.315 ----- 0.521 -1.686 0.994 RESID 119 (E): -0.367 -0.054 ----- 0.458 -0.081 0.103 RESID 120 (F): 2.077 -0.059 ----- 1.426 -1.829 0.246 RESID 121 (G): 2.824 ----- ----- 0.202 ----- 0.149 RESID 122 (P): ----- -0.103 ----- 0.122 -0.566 ----- RESID 123 (I): 2.381 -0.043 ----- 1.581 0.140 0.654 RESID 124 (S): 0.985 0.161 ----- 0.427 -0.015 0.314 RESID 125 (Y): 2.451 -0.095 ----- 0.806 1.110 0.111 RESID 126 (V): 1.475 0.092 ----- -0.053 0.010 0.362 RESID 127 (V): 0.646 0.055 ----- 0.832 -1.029 0.362 RESID 128 (V): -0.466 -0.208 ----- 1.667 -1.970 0.533 RESID 129 (M): -0.986 ----- ----- ----- -0.630 -0.315 RESID 130 (P): ----- 0.073 ----- 0.992 0.983 ----- RESID 131 (K): ----- -0.045 ----- 1.478 ----- ----- RESID 132 (K): -3.366 -0.010 ----- -0.441 ----- -0.589 RESID 133 (R): -1.522 0.004 ----- 0.362 -0.669 0.077 RESID 134 (Q): -1.214 0.403 ----- -1.029 1.330 -0.161 RESID 135 (A): -1.615 0.063 ----- 0.778 2.082 0.732 RESID 136 (L): 0.684 -0.026 ----- 0.092 -0.915 0.309 RESID 137 (V): 0.971 -0.128 ----- 0.176 -0.922 0.274 RESID 138 (E): 2.649 -0.117 ----- 0.316 0.293 0.376 RESID 139 (F): 2.678 -0.071 ----- 1.019 -0.602 0.086 RESID 140 (E): -1.995 -0.183 ----- 1.204 0.196 -0.046 RESID 141 (D): -0.839 0.220 ----- -0.952 2.172 0.810 RESID 142 (V): -2.250 -0.187 ----- 0.804 -0.086 -0.090 RESID 143 (L): 1.266 -0.239 ----- 2.014 -0.305 -0.319 RESID 144 (G): -0.613 ----- ----- 0.484 ----- -0.042 RESID 145 (A): 0.468 -0.007 ----- 1.302 2.347 -1.034 RESID 146 (C): 0.058 0.137 ----- 0.635 -0.709 1.042 RESID 147 (N): 0.556 -0.162 ----- 1.258 -0.598 0.716 RESID 148 (A): 2.912 -0.046 ----- 1.393 -0.799 0.611 RESID 149 (V): 1.252 -0.559 ----- 3.376 0.342 1.118 RESID 150 (N): -0.134 0.003 ----- 1.173 2.753 1.241 RESID 151 (Y): 4.511 -0.379 ----- 2.511 -0.894 0.655 RESID 152 (A): -0.549 -0.180 ----- 0.005 -0.016 0.643 RESID 153 (A): 0.900 -0.120 ----- 1.734 -0.699 -0.105 RESID 154 (D): -2.860 0.273 ----- -0.017 ----- -0.669 RESID 155 (N): 0.308 -0.186 ----- -0.148 0.798 0.160 RESID 156 (Q): -0.933 0.107 ----- 0.106 0.665 -0.132 RESID 157 (I): 2.673 -0.217 ----- 2.275 -1.915 0.403 RESID 158 (Y): 0.475 -0.132 ----- -1.710 0.862 -0.051 RESID 159 (I): 1.520 -0.086 ----- -1.286 -1.647 0.656 RESID 160 (A): 11.639 -0.531 ----- 1.149 -2.501 1.856 RESID 161 (G): -3.793 ----- ----- 0.499 ----- 0.479 RESID 162 (H): 2.120 0.072 ----- 0.193 1.478 0.067 RESID 163 (P): ----- 0.695 ----- 0.893 0.126 ----- RESID 164 (A): 2.567 0.284 ----- -0.614 0.828 0.047 RESID 165 (F): 2.339 0.042 ----- -0.049 -2.699 -0.551 RESID 166 (V): 1.072 -0.225 ----- 0.513 -0.503 -0.056 RESID 167 (N): -1.337 0.019 ----- 0.566 1.455 -0.549 RESID 168 (Y): 0.697 0.153 ----- 0.105 0.032 0.255 RESID 169 (S): 1.816 -0.148 ----- -0.332 -1.483 0.277 RESID 170 (T): ----- -0.121 ----- 1.008 0.384 ----- RESID 171 (S): 1.051 -0.039 ----- -0.911 -0.189 1.058 RESID 172 (Q): 3.611 -0.052 ----- -0.231 -0.879 0.153 RESID 173 (K): -4.687 -0.657 ----- -0.076 0.155 -0.046 RESID 174 (I): -0.659 -0.474 ----- 1.902 -0.989 -0.345 RESID 175 (S): 5.811 ----- ----- ----- ----- 0.251 RESID 176 (R): 3.739 0.637 ----- -2.762 0.775 -0.378 RESID 177 (P): ----- 1.650 ----- 1.315 0.383 ----- RESID 178 (G): 3.050 ----- ----- 0.273 ----- 0.651 RESID 179 (D): 0.699 -0.059 ----- 0.864 -0.347 0.106 RESID 180 (S): -0.543 -0.317 ----- 1.244 -1.135 0.201 RESID 181 (D): 3.637 -0.112 ----- 0.590 -0.101 -0.060 RESID 182 (D): 2.108 -0.236 ----- 1.217 -1.945 0.532 RESID 183 (S): 0.291 -0.287 ----- 1.734 -0.948 -0.053 RESID 184 (R): 0.775 -0.207 ----- 0.775 -1.002 -0.168 RESID 185 (S): -0.586 0.077 ----- -0.249 0.457 -0.140 RESID 186 (V): 3.348 -0.231 ----- 1.369 -1.299 0.660 RESID 187 (N): 3.369 -0.052 ----- 0.266 0.006 -0.157 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 93 Average Difference: -0.895 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 107 Average Difference: -0.013 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 101 Average Difference: -0.375 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 93 Average Difference: 0.031 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 93 Average Difference: -0.202 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.219 0.111 RESID 85 (E): CA 56.443 56.443 56.483 -0.040 RESID 85 (E): CB 36.172 36.172 30.282 5.890 RESID 86 (N): N 119.520 119.520 118.363 1.157 RESID 86 (N): HA 4.698 4.698 4.399 0.299 RESID 86 (N): CA 53.187 53.187 54.375 -1.188 RESID 86 (N): CB 39.214 39.214 37.967 1.248 RESID 86 (N): H 8.492 8.492 8.577 -0.085 RESID 87 (Y): N 121.070 121.070 117.424 3.646 RESID 87 (Y): HA 4.577 4.577 4.564 0.013 RESID 87 (Y): CA 57.914 57.914 58.821 -0.907 RESID 87 (Y): CB 38.717 38.717 37.997 0.720 RESID 87 (Y): H 8.173 8.173 7.521 0.652 RESID 88 (D): N 121.903 121.903 119.469 2.434 RESID 88 (D): HA 4.590 4.590 4.740 -0.150 RESID 88 (D): CA 54.121 54.121 53.170 0.951 RESID 88 (D): CB 41.463 41.463 41.121 0.342 RESID 88 (D): H 8.205 8.205 7.503 0.702 RESID 89 (D): N 121.760 121.760 117.043 4.717 RESID 89 (D): HA 4.835 4.835 4.294 0.541 RESID 89 (D): CA 52.104 52.104 54.602 -2.498 RESID 89 (D): CB 41.814 41.814 38.675 3.139 RESID 89 (D): H 8.035 8.035 7.667 0.368 RESID 90 (P): HA 4.448 4.448 4.229 0.219 RESID 90 (P): CA 63.833 63.833 64.390 -0.557 RESID 90 (P): CB 32.184 32.184 32.151 0.033 RESID 91 (H): N 117.637 117.637 112.729 4.908 RESID 91 (H): HA 4.682 4.682 4.739 -0.057 RESID 91 (H): CA 56.221 56.221 54.750 1.471 RESID 91 (H): CB 29.264 29.264 30.009 -0.745 RESID 91 (H): H 8.467 8.467 7.991 0.476 RESID 92 (K): N 121.067 121.067 121.231 -0.164 RESID 92 (K): HA 4.418 4.418 4.509 -0.091 RESID 92 (K): CA 56.110 56.110 56.273 -0.163 RESID 92 (K): CB 33.133 33.133 33.679 -0.546 RESID 92 (K): H 7.923 7.923 7.781 0.142 RESID 93 (T): N 119.990 119.990 112.322 7.668 RESID 93 (T): HA 4.541 4.541 4.785 -0.244 RESID 93 (T): CA 60.550 60.550 58.978 1.572 RESID 93 (T): CB 70.341 70.341 69.925 0.416 RESID 93 (T): H 8.105 8.105 8.019 0.086 RESID 94 (P): HA 4.284 4.284 4.339 -0.055 RESID 94 (P): CA 62.477 62.477 63.080 -0.602 RESID 94 (P): CB 32.245 32.245 31.641 0.604 RESID 95 (A): N 121.588 121.588 120.611 0.977 RESID 95 (A): HA 1.942 1.942 2.946 -1.004 RESID 95 (A): CA 52.176 52.176 52.298 -0.123 RESID 95 (A): CB 19.077 19.077 17.281 1.796 RESID 95 (A): H 7.689 7.689 7.709 -0.020 RESID 96 (S): N 115.382 115.382 113.780 1.602 RESID 96 (S): HA 4.972 4.972 4.608 0.364 RESID 96 (S): CA 53.248 53.248 56.231 -2.983 RESID 96 (S): CB 67.028 67.028 64.381 2.647 RESID 96 (S): H 6.513 6.513 7.814 -1.301 RESID 97 (P): HA 4.618 4.618 4.612 0.006 RESID 97 (P): CA 64.555 64.555 63.794 0.761 RESID 97 (P): CB 32.140 32.140 31.989 0.151 RESID 98 (V): N 119.140 119.140 118.600 0.540 RESID 98 (V): HA 5.052 5.052 5.234 -0.182 RESID 98 (V): CA 60.937 60.937 60.836 0.101 RESID 98 (V): CB 31.783 31.783 35.176 -3.393 RESID 98 (V): H 8.573 8.573 7.597 0.976 RESID 99 (V): N 120.615 120.615 119.373 1.242 RESID 99 (V): HA 4.972 4.972 4.748 0.224 RESID 99 (V): CA 59.440 59.440 59.654 -0.214 RESID 99 (V): CB 33.979 33.979 35.277 -1.298 RESID 99 (V): H 9.500 9.500 9.147 0.353 RESID 100 (H): N 125.469 125.469 124.068 1.401 RESID 100 (H): HA 5.324 5.324 5.392 -0.068 RESID 100 (H): CA 54.340 54.340 53.921 0.419 RESID 100 (H): CB 34.115 34.115 33.221 0.895 RESID 100 (H): H 9.477 9.477 8.899 0.578 RESID 101 (I): N 128.404 128.404 124.272 4.132 RESID 101 (I): HA 5.213 5.213 4.957 0.256 RESID 101 (I): CA 59.309 59.309 58.984 0.325 RESID 101 (I): CB 38.955 38.955 39.152 -0.197 RESID 101 (I): H 9.384 9.384 8.345 1.039 RESID 102 (R): N 123.920 123.920 121.759 2.161 RESID 102 (R): HA 5.130 5.130 4.799 0.331 RESID 102 (R): CA 54.218 54.218 54.517 -0.299 RESID 102 (R): CB 34.282 34.282 34.106 0.176 RESID 102 (R): H 8.972 8.972 9.055 -0.083 RESID 103 (G): N 108.133 108.133 108.417 -0.284 RESID 103 (G): CA 45.876 45.876 45.210 0.666 RESID 103 (G): H 9.082 9.082 8.808 0.274 RESID 104 (L): N 116.963 116.963 119.783 -2.820 RESID 104 (L): HA 4.256 4.256 4.255 0.001 RESID 104 (L): CA 54.576 54.576 54.675 -0.099 RESID 104 (L): CB 42.832 42.832 42.373 0.459 RESID 104 (L): H 7.352 7.352 7.053 0.299 RESID 105 (I): N 115.391 115.391 115.765 -0.374 RESID 105 (I): HA 4.291 4.291 3.681 0.610 RESID 105 (I): CA 60.060 60.060 63.799 -3.739 RESID 105 (I): CB 39.592 39.592 38.293 1.299 RESID 105 (I): H 7.619 7.619 8.446 -0.827 RESID 106 (D): N 119.972 119.972 116.044 3.928 RESID 106 (D): HA 4.430 4.430 4.602 -0.172 RESID 106 (D): CA 55.770 55.770 54.273 1.498 RESID 106 (D): CB 41.147 41.147 42.452 -1.305 RESID 106 (D): H 7.998 7.998 8.030 -0.032 RESID 107 (G): N 109.601 109.601 108.827 0.774 RESID 107 (G): CA 45.444 45.444 44.975 0.469 RESID 107 (G): H 8.524 8.524 7.730 0.794 RESID 108 (V): N 120.038 120.038 120.297 -0.259 RESID 108 (V): HA 4.072 4.072 3.914 0.158 RESID 108 (V): CA 63.360 63.360 63.235 0.125 RESID 108 (V): CB 32.128 32.128 32.230 -0.102 RESID 108 (V): H 7.024 7.024 7.809 -0.785 RESID 109 (V): N 119.135 119.135 124.001 -4.866 RESID 109 (V): HA 4.799 4.799 4.575 0.224 RESID 109 (V): CA 59.127 59.127 60.028 -0.901 RESID 109 (V): CB 35.660 35.660 33.338 2.322 RESID 109 (V): H 8.880 8.880 8.060 0.820 RESID 110 (E): N 122.627 122.627 122.602 0.025 RESID 110 (E): HA 3.607 3.607 3.886 -0.279 RESID 110 (E): CA 61.975 61.975 59.355 2.619 RESID 110 (E): CB 28.929 28.929 29.445 -0.515 RESID 110 (E): H 9.603 9.603 8.972 0.631 RESID 111 (A): N 118.291 118.291 118.742 -0.451 RESID 111 (A): HA 4.072 4.072 4.169 -0.097 RESID 111 (A): CA 55.422 55.422 53.524 1.898 RESID 111 (A): CB 18.647 18.647 18.281 0.366 RESID 111 (A): H 8.604 8.604 8.289 0.315 RESID 112 (D): N 115.647 115.647 118.440 -2.793 RESID 112 (D): HA 4.476 4.476 4.681 -0.205 RESID 112 (D): CA 57.490 57.490 55.632 1.858 RESID 112 (D): CB 42.002 42.002 42.593 -0.591 RESID 112 (D): H 7.612 7.612 7.860 -0.248 RESID 113 (L): N 120.848 120.848 120.958 -0.110 RESID 113 (L): HA 3.996 3.996 4.095 -0.099 RESID 113 (L): CA 57.822 57.822 57.924 -0.102 RESID 113 (L): CB 41.117 41.117 42.173 -1.056 RESID 113 (L): H 7.319 7.319 7.540 -0.221 RESID 114 (V): N 118.911 118.911 117.886 1.025 RESID 114 (V): HA 3.368 3.368 3.627 -0.259 RESID 114 (V): CA 66.945 66.945 65.459 1.486 RESID 114 (V): CB 31.915 31.915 32.097 -0.182 RESID 114 (V): H 7.856 7.856 7.481 0.375 RESID 115 (E): N 117.004 117.004 118.882 -1.878 RESID 115 (E): HA 3.976 3.976 4.112 -0.136 RESID 115 (E): CA 59.362 59.362 58.501 0.861 RESID 115 (E): CB 29.691 29.691 28.933 0.758 RESID 115 (E): H 8.067 8.067 8.530 -0.463 RESID 116 (A): N 116.819 116.819 120.714 -3.895 RESID 116 (A): HA 4.478 4.478 4.361 0.117 RESID 116 (A): CA 54.046 54.046 53.649 0.397 RESID 116 (A): CB 21.467 21.467 19.650 1.817 RESID 116 (A): H 7.115 7.115 7.547 -0.432 RESID 117 (L): N 114.158 114.158 118.225 -4.067 RESID 117 (L): HA 5.046 5.046 4.737 0.309 RESID 117 (L): CA 55.269 55.269 55.821 -0.552 RESID 117 (L): CB 43.448 43.448 42.801 0.647 RESID 117 (L): H 7.827 7.827 7.622 0.205 RESID 118 (Q): N 118.824 118.824 118.422 0.402 RESID 118 (Q): HA 4.682 4.682 4.348 0.334 RESID 118 (Q): CA 57.942 57.942 57.477 0.465 RESID 118 (Q): CB 26.773 26.773 28.155 -1.382 RESID 118 (Q): H 8.506 8.506 7.577 0.929 RESID 119 (E): N 117.865 117.865 118.440 -0.575 RESID 119 (E): HA 3.995 3.995 4.038 -0.043 RESID 119 (E): CA 57.622 57.622 57.169 0.453 RESID 119 (E): CB 29.050 29.050 29.260 -0.210 RESID 119 (E): H 7.928 7.928 7.976 -0.048 RESID 120 (F): N 118.581 118.581 116.739 1.842 RESID 120 (F): HA 4.529 4.529 4.603 -0.074 RESID 120 (F): CA 59.579 59.579 58.211 1.368 RESID 120 (F): CB 38.359 38.359 40.757 -2.398 RESID 120 (F): H 7.791 7.791 7.593 0.198 RESID 121 (G): N 107.714 107.714 105.273 2.441 RESID 121 (G): CA 44.976 44.976 45.041 -0.064 RESID 121 (G): H 7.475 7.475 7.455 0.020 RESID 122 (P): HA 4.595 4.595 4.732 -0.137 RESID 122 (P): CA 63.244 63.244 63.060 0.183 RESID 122 (P): CB 32.142 32.142 32.757 -0.615 RESID 123 (I): N 125.208 125.208 122.868 2.340 RESID 123 (I): HA 3.971 3.971 4.025 -0.054 RESID 123 (I): CA 61.760 61.760 60.243 1.517 RESID 123 (I): CB 40.972 40.972 40.771 0.201 RESID 123 (I): H 8.653 8.653 8.023 0.630 RESID 124 (S): N 122.827 122.827 120.273 2.554 RESID 124 (S): HA 4.651 4.651 4.548 0.103 RESID 124 (S): CA 59.320 59.320 58.895 0.425 RESID 124 (S): CB 64.823 64.823 65.336 -0.513 RESID 124 (S): H 9.281 9.281 8.981 0.300 RESID 125 (Y): N 121.148 121.148 117.128 4.020 RESID 125 (Y): HA 4.610 4.610 4.714 -0.104 RESID 125 (Y): CA 59.112 59.112 58.144 0.968 RESID 125 (Y): CB 42.865 42.865 42.000 0.865 RESID 125 (Y): H 7.947 7.947 7.823 0.124 RESID 126 (V): N 123.893 123.893 123.239 0.654 RESID 126 (V): HA 4.749 4.749 4.673 0.076 RESID 126 (V): CA 60.531 60.531 60.781 -0.249 RESID 126 (V): CB 35.693 35.693 35.577 0.117 RESID 126 (V): H 7.443 7.443 7.155 0.288 RESID 127 (V): N 123.239 123.239 123.191 0.048 RESID 127 (V): HA 4.454 4.454 4.386 0.068 RESID 127 (V): CA 61.115 61.115 60.395 0.721 RESID 127 (V): CB 35.840 35.840 36.629 -0.789 RESID 127 (V): H 8.917 8.917 8.722 0.195 RESID 128 (V): N 125.271 125.271 125.491 -0.220 RESID 128 (V): HA 4.261 4.261 4.425 -0.164 RESID 128 (V): CA 61.668 61.668 59.818 1.850 RESID 128 (V): CB 33.172 33.172 35.196 -2.024 RESID 128 (V): H 8.841 8.841 8.283 0.558 RESID 129 (M): N 125.802 125.802 125.353 0.449 RESID 129 (M): CB 32.578 32.578 33.418 -0.840 RESID 129 (M): H 8.705 8.705 9.048 -0.343 RESID 130 (P): HA 4.316 4.316 4.246 0.070 RESID 130 (P): CA 65.571 65.571 64.830 0.741 RESID 130 (P): CB 32.551 32.551 31.319 1.232 RESID 131 (K): HA 4.202 4.202 4.286 -0.084 RESID 131 (K): CA 58.686 58.686 57.143 1.543 RESID 132 (K): N 114.460 114.460 117.998 -3.538 RESID 132 (K): HA 4.503 4.503 4.527 -0.024 RESID 132 (K): CA 54.749 54.749 54.619 0.130 RESID 132 (K): H 7.347 7.347 7.991 -0.644 RESID 133 (R): N 116.946 116.946 118.822 -1.876 RESID 133 (R): HA 3.941 3.941 3.924 0.017 RESID 133 (R): CA 57.509 57.509 57.150 0.359 RESID 133 (R): CB 27.806 27.806 28.372 -0.566 RESID 133 (R): H 8.089 8.089 8.049 0.040 RESID 134 (Q): N 113.755 113.755 115.108 -1.353 RESID 134 (Q): HA 5.410 5.410 5.125 0.285 RESID 134 (Q): CA 53.558 53.558 54.386 -0.829 RESID 134 (Q): CB 35.763 35.763 34.352 1.411 RESID 134 (Q): H 7.355 7.355 7.508 -0.153 RESID 135 (A): N 119.434 119.434 120.620 -1.186 RESID 135 (A): HA 5.095 5.095 4.719 0.376 RESID 135 (A): CA 51.360 51.360 51.257 0.103 RESID 135 (A): CB 24.882 24.882 22.262 2.620 RESID 135 (A): H 8.985 8.985 8.033 0.952 RESID 136 (L): N 119.835 119.835 118.864 0.971 RESID 136 (L): HA 5.473 5.473 5.467 0.006 RESID 136 (L): CA 53.880 53.880 53.814 0.066 RESID 136 (L): CB 46.228 46.228 47.002 -0.774 RESID 136 (L): H 9.024 9.024 8.829 0.195 RESID 137 (V): N 121.279 121.279 120.837 0.442 RESID 137 (V): HA 4.418 4.418 4.640 -0.222 RESID 137 (V): CA 61.158 61.158 60.642 0.516 RESID 137 (V): CB 34.897 34.897 35.494 -0.597 RESID 137 (V): H 8.870 8.870 8.929 -0.059 RESID 138 (E): N 129.089 129.089 126.784 2.305 RESID 138 (E): HA 5.008 5.008 5.145 -0.137 RESID 138 (E): CA 54.460 54.460 54.082 0.378 RESID 138 (E): CB 32.984 32.984 32.875 0.109 RESID 138 (E): H 9.263 9.263 8.963 0.300 RESID 139 (F): N 129.049 129.049 126.241 2.808 RESID 139 (F): HA 4.613 4.613 4.688 -0.075 RESID 139 (F): CA 60.037 60.037 59.073 0.964 RESID 139 (F): CB 39.579 39.579 40.232 -0.653 RESID 139 (F): H 9.440 9.440 9.404 0.036 RESID 140 (E): N 119.820 119.820 121.601 -1.781 RESID 140 (E): HA 4.042 4.042 4.234 -0.192 RESID 140 (E): CA 59.264 59.264 58.063 1.201 RESID 140 (E): CB 30.871 30.871 30.774 0.097 RESID 140 (E): H 8.695 8.695 8.756 -0.061 RESID 141 (D): N 115.192 115.192 116.795 -1.603 RESID 141 (D): HA 4.955 4.955 4.751 0.204 RESID 141 (D): CA 52.439 52.439 53.257 -0.818 RESID 141 (D): CB 45.696 45.696 43.896 1.800 RESID 141 (D): H 8.577 8.577 7.798 0.779 RESID 142 (V): N 122.159 122.159 123.819 -1.660 RESID 142 (V): HA 3.805 3.805 3.988 -0.183 RESID 142 (V): CA 64.988 64.988 64.234 0.754 RESID 142 (V): CB 32.146 32.146 32.240 -0.094 RESID 142 (V): H 8.570 8.570 8.638 -0.068 RESID 143 (L): N 121.632 121.632 120.493 1.139 RESID 143 (L): HA 4.016 4.016 4.261 -0.245 RESID 143 (L): CA 58.403 58.403 56.802 1.601 RESID 143 (L): CB 41.287 41.287 41.639 -0.352 RESID 143 (L): H 8.495 8.495 8.806 -0.311 RESID 144 (G): N 105.889 105.889 105.814 0.075 RESID 144 (G): CA 47.195 47.195 46.596 0.599 RESID 144 (G): H 7.701 7.701 7.581 0.120 RESID 145 (A): N 122.148 122.148 121.809 0.339 RESID 145 (A): HA 3.330 3.330 3.668 -0.338 RESID 145 (A): CA 54.949 54.949 53.706 1.243 RESID 145 (A): CB 20.889 20.889 18.439 2.450 RESID 145 (A): H 6.226 6.226 6.970 -0.744 RESID 146 (C): N 116.215 116.215 115.456 0.759 RESID 146 (C): HA 4.660 4.660 4.456 0.204 RESID 146 (C): CA 61.174 61.174 60.151 1.022 RESID 146 (C): CB 26.955 26.955 26.491 0.464 RESID 146 (C): H 8.716 8.716 7.835 0.881 RESID 147 (N): N 118.561 118.561 117.716 0.845 RESID 147 (N): HA 4.466 4.466 4.638 -0.172 RESID 147 (N): CA 55.710 55.710 53.685 2.025 RESID 147 (N): CB 37.575 37.575 38.935 -1.360 RESID 147 (N): H 8.351 8.351 7.573 0.778 RESID 148 (A): N 123.316 123.316 120.491 2.825 RESID 148 (A): HA 2.352 2.352 2.375 -0.023 RESID 148 (A): CA 54.906 54.906 53.584 1.322 RESID 148 (A): CB 18.140 18.140 18.866 -0.727 RESID 148 (A): H 7.462 7.462 6.978 0.484 RESID 149 (V): N 117.650 117.650 116.707 0.943 RESID 149 (V): HA 3.157 3.157 3.727 -0.570 RESID 149 (V): CA 67.158 67.158 63.912 3.246 RESID 149 (V): CB 31.433 31.433 30.837 0.596 RESID 149 (V): H 8.345 8.345 7.096 1.249 RESID 150 (N): N 117.987 117.987 117.261 0.726 RESID 150 (N): HA 4.518 4.518 4.437 0.081 RESID 150 (N): CA 56.019 56.019 55.122 0.897 RESID 150 (N): CB 41.264 41.264 38.151 3.113 RESID 150 (N): H 8.855 8.855 8.171 0.684 RESID 151 (Y): N 122.624 122.624 118.015 4.609 RESID 151 (Y): HA 4.195 4.195 4.507 -0.312 RESID 151 (Y): CA 62.179 62.179 60.026 2.153 RESID 151 (Y): CB 39.295 39.295 39.490 -0.195 RESID 151 (Y): H 8.000 8.000 7.399 0.601 RESID 152 (A): N 120.330 120.330 120.107 0.223 RESID 152 (A): HA 4.540 4.540 4.643 -0.103 RESID 152 (A): CA 52.702 52.702 52.627 0.075 RESID 152 (A): CB 18.676 18.676 18.601 0.076 RESID 152 (A): H 8.070 8.070 7.506 0.564 RESID 153 (A): N 120.188 120.188 119.493 0.695 RESID 153 (A): HA 4.138 4.138 4.244 -0.105 RESID 153 (A): CA 55.003 55.003 53.424 1.579 RESID 153 (A): CB 18.465 18.465 19.159 -0.694 RESID 153 (A): H 7.500 7.500 7.639 -0.139 RESID 154 (D): N 113.070 113.070 115.457 -2.387 RESID 154 (D): HA 4.919 4.919 4.650 0.269 RESID 154 (D): CA 54.040 54.040 54.047 -0.007 RESID 154 (D): H 7.129 7.129 7.818 -0.689 RESID 155 (N): N 117.983 117.983 117.476 0.507 RESID 155 (N): HA 4.778 4.778 4.961 -0.183 RESID 155 (N): CA 52.150 52.150 52.263 -0.113 RESID 155 (N): CB 42.477 42.477 41.595 0.882 RESID 155 (N): H 7.713 7.713 7.446 0.267 RESID 156 (Q): N 117.303 117.303 118.187 -0.884 RESID 156 (Q): HA 4.409 4.409 4.331 0.078 RESID 156 (Q): CA 55.410 55.410 55.116 0.294 RESID 156 (Q): CB 30.636 30.636 30.146 0.489 RESID 156 (Q): H 8.176 8.176 8.308 -0.132 RESID 157 (I): N 125.455 125.455 122.832 2.623 RESID 157 (I): HA 4.413 4.413 4.663 -0.250 RESID 157 (I): CA 61.461 61.461 59.214 2.247 RESID 157 (I): CB 39.105 39.105 40.919 -1.814 RESID 157 (I): H 8.918 8.918 8.515 0.403 RESID 158 (Y): N 126.365 126.365 126.079 0.286 RESID 158 (Y): HA 4.683 4.683 4.819 -0.136 RESID 158 (Y): CA 57.241 57.241 58.939 -1.698 RESID 158 (Y): CB 40.645 40.645 39.792 0.853 RESID 158 (Y): H 8.733 8.733 8.812 -0.079 RESID 159 (I): N 121.220 121.220 120.030 1.190 RESID 159 (I): HA 4.255 4.255 4.342 -0.087 RESID 159 (I): CA 60.130 60.130 61.438 -1.308 RESID 159 (I): CB 38.977 38.977 40.604 -1.627 RESID 159 (I): H 8.852 8.852 8.189 0.663 RESID 160 (A): N 131.890 131.890 119.510 12.380 RESID 160 (A): HA 4.108 4.108 4.644 -0.536 RESID 160 (A): CA 53.085 53.085 51.713 1.372 RESID 160 (A): CB 17.504 17.504 20.360 -2.857 RESID 160 (A): H 9.677 9.677 7.846 1.831 RESID 161 (G): N 101.533 101.533 105.336 -3.803 RESID 161 (G): CA 45.469 45.469 44.964 0.505 RESID 161 (G): H 8.674 8.674 8.203 0.471 RESID 162 (H): N 120.337 120.337 118.241 2.096 RESID 162 (H): HA 5.189 5.189 5.123 0.066 RESID 162 (H): CA 53.969 53.969 53.751 0.218 RESID 162 (H): CB 32.597 32.597 31.111 1.486 RESID 162 (H): H 7.966 7.966 7.898 0.068 RESID 163 (P): HA 4.268 4.268 3.573 0.695 RESID 163 (P): CA 63.310 63.310 62.365 0.945 RESID 163 (P): CB 32.169 32.169 32.059 0.110 RESID 164 (A): N 124.745 124.745 121.917 2.828 RESID 164 (A): HA 4.592 4.592 4.319 0.273 RESID 164 (A): CA 50.294 50.294 50.986 -0.692 RESID 164 (A): CB 22.720 22.720 21.879 0.841 RESID 164 (A): H 8.036 8.036 8.029 0.007 RESID 165 (F): N 118.002 118.002 115.806 2.196 RESID 165 (F): HA 4.960 4.960 4.929 0.031 RESID 165 (F): CA 57.221 57.221 57.259 -0.038 RESID 165 (F): CB 40.963 40.963 43.668 -2.705 RESID 165 (F): H 8.223 8.223 8.799 -0.576 RESID 166 (V): N 121.502 121.502 120.550 0.952 RESID 166 (V): HA 4.895 4.895 5.199 -0.304 RESID 166 (V): CA 60.829 60.829 60.591 0.238 RESID 166 (V): CB 34.855 34.855 35.175 -0.320 RESID 166 (V): H 8.614 8.614 8.648 -0.034 RESID 167 (N): N 121.446 121.446 124.397 -2.951 RESID 167 (N): HA 4.777 4.777 4.819 -0.042 RESID 167 (N): CA 51.961 51.961 52.351 -0.390 RESID 167 (N): CB 42.575 42.575 42.056 0.519 RESID 167 (N): H 8.360 8.360 8.947 -0.588 RESID 168 (Y): N 120.459 120.459 121.274 -0.815 RESID 168 (Y): HA 4.743 4.743 5.029 -0.286 RESID 168 (Y): CA 60.088 60.088 54.662 5.426 RESID 168 (Y): CB 39.235 39.235 37.997 1.238 RESID 168 (Y): H 8.506 8.506 8.558 -0.052 RESID 169 (S): N 115.466 115.466 120.290 -4.824 RESID 169 (S): HA 4.791 4.791 4.749 0.042 RESID 169 (S): CA 56.439 56.439 57.681 -1.242 RESID 169 (S): CB 64.082 64.082 64.815 -0.733 RESID 169 (S): H 8.918 8.918 8.357 0.561 RESID 170 (T): HA 4.173 4.173 3.920 0.253 RESID 170 (T): CA 63.884 63.884 63.317 0.567 RESID 170 (T): CB 69.038 69.038 67.768 1.270 RESID 171 (S): N 119.092 119.092 114.032 5.060 RESID 171 (S): HA 4.522 4.522 4.761 -0.239 RESID 171 (S): CA 58.398 58.398 57.656 0.742 RESID 171 (S): CB 64.162 64.162 66.257 -2.095 RESID 171 (S): H 8.663 8.663 7.755 0.908 RESID 172 (Q): N 121.211 121.211 117.768 3.443 RESID 172 (Q): HA 4.447 4.447 4.492 -0.044 RESID 172 (Q): CA 55.788 55.788 55.714 0.074 RESID 172 (Q): CB 29.287 29.287 29.991 -0.704 RESID 172 (Q): H 8.687 8.687 8.783 -0.096 RESID 173 (K): N 116.453 116.453 120.168 -3.715 RESID 173 (K): HA 4.131 4.131 4.722 -0.591 RESID 173 (K): CA 55.751 55.751 55.643 0.108 RESID 173 (K): CB 35.581 35.581 34.938 0.643 RESID 173 (K): H 7.513 7.513 7.558 -0.045 RESID 174 (I): N 124.969 124.969 125.429 -0.460 RESID 174 (I): HA 3.834 3.834 4.323 -0.489 RESID 174 (I): CA 63.040 63.040 61.091 1.949 RESID 174 (I): CB 38.760 38.760 39.637 -0.877 RESID 174 (I): H 8.701 8.701 8.902 -0.201 RESID 175 (S): N 124.113 124.113 120.794 3.319 RESID 175 (S): H 8.692 8.692 8.448 0.244 RESID 176 (R): N 125.524 125.524 119.367 6.157 RESID 176 (R): HA 4.702 4.702 4.200 0.502 RESID 176 (R): CA 53.538 53.538 55.817 -2.279 RESID 176 (R): CB 30.088 30.088 27.799 2.289 RESID 176 (R): H 8.379 8.379 8.682 -0.303 RESID 177 (P): HA 4.343 4.343 2.793 1.550 RESID 177 (P): CA 63.660 63.660 62.107 1.553 RESID 177 (P): CB 32.134 32.134 29.441 2.693 RESID 178 (G): N 109.773 109.773 108.054 1.719 RESID 178 (G): CA 45.400 45.400 45.192 0.208 RESID 178 (G): H 8.520 8.520 8.101 0.419 RESID 179 (D): N 120.705 120.705 118.918 1.787 RESID 179 (D): HA 4.664 4.664 4.874 -0.210 RESID 179 (D): CA 54.630 54.630 52.542 2.088 RESID 179 (D): CB 41.275 41.275 42.416 -1.141 RESID 179 (D): H 8.113 8.113 8.021 0.092 RESID 180 (S): N 115.491 115.491 115.675 -0.184 RESID 180 (S): HA 4.510 4.510 4.937 -0.427 RESID 180 (S): CA 58.400 58.400 56.837 1.563 RESID 180 (S): CB 64.095 64.095 65.880 -1.785 RESID 180 (S): H 8.278 8.278 8.103 0.175 RESID 181 (D): N 122.472 122.472 122.234 0.238 RESID 181 (D): HA 4.690 4.690 4.643 0.047 RESID 181 (D): CA 54.614 54.614 54.549 0.065 RESID 181 (D): CB 41.303 41.303 41.554 -0.251 RESID 181 (D): H 8.371 8.371 8.480 -0.109 RESID 182 (D): N 121.277 121.277 120.469 0.808 RESID 182 (D): HA 4.661 4.661 4.594 0.067 RESID 182 (D): CA 54.668 54.668 55.070 -0.402 RESID 182 (D): CB 41.275 41.275 41.092 0.183 RESID 182 (D): H 8.323 8.323 8.598 -0.275 RESID 183 (S): N 116.407 116.407 114.792 1.615 RESID 183 (S): HA 4.426 4.426 4.513 -0.087 RESID 183 (S): CA 59.256 59.256 58.547 0.709 RESID 183 (S): CB 63.865 63.865 63.505 0.360 RESID 183 (S): H 8.321 8.321 8.013 0.308 RESID 184 (R): N 122.019 122.019 121.438 0.581 RESID 184 (R): HA 4.420 4.420 4.566 -0.146 RESID 184 (R): CA 56.430 56.430 55.823 0.607 RESID 184 (R): CB 30.629 30.629 32.814 -2.185 RESID 184 (R): H 8.161 8.161 7.460 0.701 RESID 185 (S): N 116.571 116.571 118.563 -1.992 RESID 185 (S): HA 4.527 4.527 4.756 -0.229 RESID 185 (S): CA 58.450 58.450 57.343 1.107 RESID 185 (S): CB 63.868 63.868 64.490 -0.622 RESID 185 (S): H 8.243 8.243 8.305 -0.062 RESID 186 (V): N 120.922 120.922 120.379 0.543 RESID 186 (V): HA 4.230 4.230 4.445 -0.215 RESID 186 (V): CA 62.440 62.440 61.056 1.384 RESID 186 (V): CB 32.801 32.801 33.207 -0.406 RESID 186 (V): H 8.082 8.082 8.115 -0.033 RESID 187 (N): N 122.174 122.174 120.611 1.563 RESID 187 (N): HA 4.864 4.864 4.836 0.028 RESID 187 (N): CA 53.390 53.390 53.674 -0.284 RESID 187 (N): CB 39.361 39.361 38.331 1.030 RESID 187 (N): H 8.431 8.431 8.490 -0.059 N HA C CA CB H RESID 86 (N): 1.157 0.299 ----- -1.188 1.248 -0.085 RESID 87 (Y): 3.646 0.013 ----- -0.907 0.720 0.652 RESID 88 (D): 2.434 -0.150 ----- 0.951 0.342 0.702 RESID 89 (D): 4.717 0.541 ----- -2.498 3.139 0.368 RESID 90 (P): ----- 0.219 ----- -0.557 0.033 ----- RESID 91 (H): 4.908 -0.057 ----- 1.471 -0.745 0.476 RESID 92 (K): -0.164 -0.091 ----- -0.163 -0.546 0.142 RESID 93 (T): 7.668 -0.244 ----- 1.572 0.416 0.086 RESID 94 (P): ----- -0.055 ----- -0.602 0.604 ----- RESID 95 (A): 0.977 -1.004 ----- -0.123 1.796 -0.020 RESID 96 (S): 1.602 0.364 ----- -2.983 2.647 -1.301 RESID 97 (P): ----- 0.006 ----- 0.761 0.151 ----- RESID 98 (V): 0.540 -0.182 ----- 0.101 -3.393 0.976 RESID 99 (V): 1.242 0.224 ----- -0.214 -1.298 0.353 RESID 100 (H): 1.401 -0.068 ----- 0.419 0.895 0.578 RESID 101 (I): 4.132 0.256 ----- 0.325 -0.197 1.039 RESID 102 (R): 2.161 0.331 ----- -0.299 0.176 -0.083 RESID 103 (G): -0.284 ----- ----- 0.666 ----- 0.274 RESID 104 (L): -2.820 0.001 ----- -0.099 0.459 0.299 RESID 105 (I): -0.374 0.610 ----- -3.739 1.299 -0.827 RESID 106 (D): 3.928 -0.172 ----- 1.498 -1.305 -0.032 RESID 107 (G): 0.774 ----- ----- 0.469 ----- 0.794 RESID 108 (V): -0.259 0.158 ----- 0.125 -0.102 -0.785 RESID 109 (V): -4.866 0.224 ----- -0.901 2.322 0.820 RESID 110 (E): 0.025 -0.279 ----- 2.619 -0.515 0.631 RESID 111 (A): -0.451 -0.097 ----- 1.898 0.366 0.315 RESID 112 (D): -2.793 -0.205 ----- 1.858 -0.591 -0.248 RESID 113 (L): -0.110 -0.099 ----- -0.102 -1.056 -0.221 RESID 114 (V): 1.025 -0.259 ----- 1.486 -0.182 0.375 RESID 115 (E): -1.878 -0.136 ----- 0.861 0.758 -0.463 RESID 116 (A): -3.895 0.117 ----- 0.397 1.817 -0.432 RESID 117 (L): -4.067 0.309 ----- -0.552 0.647 0.205 RESID 118 (Q): 0.402 0.334 ----- 0.465 -1.382 0.929 RESID 119 (E): -0.575 -0.043 ----- 0.453 -0.210 -0.048 RESID 120 (F): 1.842 -0.074 ----- 1.368 -2.398 0.198 RESID 121 (G): 2.441 ----- ----- -0.064 ----- 0.020 RESID 122 (P): ----- -0.137 ----- 0.183 -0.615 ----- RESID 123 (I): 2.340 -0.054 ----- 1.517 0.201 0.630 RESID 124 (S): 2.554 0.103 ----- 0.425 -0.513 0.300 RESID 125 (Y): 4.020 -0.104 ----- 0.968 0.865 0.124 RESID 126 (V): 0.654 0.076 ----- -0.249 0.117 0.288 RESID 127 (V): 0.048 0.068 ----- 0.721 -0.789 0.195 RESID 128 (V): -0.220 -0.164 ----- 1.850 -2.024 0.558 RESID 129 (M): 0.449 ----- ----- ----- -0.840 -0.343 RESID 130 (P): ----- 0.070 ----- 0.741 1.232 ----- RESID 131 (K): ----- -0.084 ----- 1.543 ----- ----- RESID 132 (K): -3.538 -0.024 ----- 0.130 ----- -0.644 RESID 133 (R): -1.876 0.017 ----- 0.359 -0.566 0.040 RESID 134 (Q): -1.353 0.285 ----- -0.829 1.411 -0.153 RESID 135 (A): -1.186 0.376 ----- 0.103 2.620 0.952 RESID 136 (L): 0.971 0.006 ----- 0.066 -0.774 0.195 RESID 137 (V): 0.442 -0.222 ----- 0.516 -0.597 -0.059 RESID 138 (E): 2.305 -0.137 ----- 0.378 0.109 0.300 RESID 139 (F): 2.808 -0.075 ----- 0.964 -0.653 0.036 RESID 140 (E): -1.781 -0.192 ----- 1.201 0.097 -0.061 RESID 141 (D): -1.603 0.204 ----- -0.818 1.800 0.779 RESID 142 (V): -1.660 -0.183 ----- 0.754 -0.094 -0.068 RESID 143 (L): 1.139 -0.245 ----- 1.601 -0.352 -0.311 RESID 144 (G): 0.075 ----- ----- 0.599 ----- 0.120 RESID 145 (A): 0.339 -0.338 ----- 1.243 2.450 -0.744 RESID 146 (C): 0.759 0.204 ----- 1.022 0.464 0.881 RESID 147 (N): 0.845 -0.172 ----- 2.025 -1.360 0.778 RESID 148 (A): 2.825 -0.023 ----- 1.322 -0.727 0.484 RESID 149 (V): 0.943 -0.570 ----- 3.246 0.596 1.249 RESID 150 (N): 0.726 0.081 ----- 0.897 3.113 0.684 RESID 151 (Y): 4.609 -0.312 ----- 2.153 -0.195 0.601 RESID 152 (A): 0.223 -0.103 ----- 0.075 0.076 0.564 RESID 153 (A): 0.695 -0.105 ----- 1.579 -0.694 -0.139 RESID 154 (D): -2.387 0.269 ----- -0.007 ----- -0.689 RESID 155 (N): 0.507 -0.183 ----- -0.113 0.882 0.267 RESID 156 (Q): -0.884 0.078 ----- 0.294 0.489 -0.132 RESID 157 (I): 2.623 -0.250 ----- 2.247 -1.814 0.403 RESID 158 (Y): 0.286 -0.136 ----- -1.698 0.853 -0.079 RESID 159 (I): 1.190 -0.087 ----- -1.308 -1.627 0.663 RESID 160 (A): 12.380 -0.536 ----- 1.372 -2.857 1.831 RESID 161 (G): -3.803 ----- ----- 0.505 ----- 0.471 RESID 162 (H): 2.096 0.066 ----- 0.218 1.486 0.068 RESID 163 (P): ----- 0.695 ----- 0.945 0.110 ----- RESID 164 (A): 2.828 0.273 ----- -0.692 0.841 0.007 RESID 165 (F): 2.196 0.031 ----- -0.038 -2.705 -0.576 RESID 166 (V): 0.952 -0.304 ----- 0.238 -0.320 -0.034 RESID 167 (N): -2.951 -0.042 ----- -0.390 0.519 -0.588 RESID 168 (Y): -0.815 -0.286 ----- 5.426 1.238 -0.052 RESID 169 (S): -4.824 0.042 ----- -1.242 -0.733 0.561 RESID 170 (T): ----- 0.253 ----- 0.567 1.270 ----- RESID 171 (S): 5.060 -0.239 ----- 0.742 -2.095 0.908 RESID 172 (Q): 3.443 -0.044 ----- 0.074 -0.704 -0.096 RESID 173 (K): -3.715 -0.591 ----- 0.108 0.643 -0.045 RESID 174 (I): -0.460 -0.489 ----- 1.949 -0.877 -0.201 RESID 175 (S): 3.319 ----- ----- ----- ----- 0.244 RESID 176 (R): 6.157 0.502 ----- -2.279 2.289 -0.303 RESID 177 (P): ----- 1.550 ----- 1.553 2.693 ----- RESID 178 (G): 1.719 ----- ----- 0.208 ----- 0.419 RESID 179 (D): 1.787 -0.210 ----- 2.088 -1.141 0.092 RESID 180 (S): -0.184 -0.427 ----- 1.563 -1.785 0.175 RESID 181 (D): 0.238 0.047 ----- 0.065 -0.251 -0.109 RESID 182 (D): 0.808 0.067 ----- -0.402 0.183 -0.275 RESID 183 (S): 1.615 -0.087 ----- 0.709 0.360 0.308 RESID 184 (R): 0.581 -0.146 ----- 0.607 -2.185 0.701 RESID 185 (S): -1.992 -0.229 ----- 1.107 -0.622 -0.062 RESID 186 (V): 0.543 -0.215 ----- 1.384 -0.406 -0.033 RESID 187 (N): 1.563 0.028 ----- -0.284 1.030 -0.059 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 93 Average Difference: -0.763 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 107 Average Difference: -0.008 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 101 Average Difference: -0.461 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 93 Average Difference: -0.117 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 93 Average Difference: -0.180 +/- 0.502 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.375 -0.045 RESID 85 (E): CA 56.443 56.443 55.084 1.359 RESID 85 (E): CB 36.172 36.172 32.920 3.252 RESID 86 (N): N 119.520 119.520 121.171 -1.651 RESID 86 (N): HA 4.698 4.698 4.311 0.387 RESID 86 (N): CA 53.187 53.187 54.295 -1.108 RESID 86 (N): CB 39.214 39.214 38.434 0.780 RESID 86 (N): H 8.492 8.492 8.720 -0.228 RESID 87 (Y): N 121.070 121.070 114.964 6.106 RESID 87 (Y): HA 4.577 4.577 4.502 0.075 RESID 87 (Y): CA 57.914 57.914 58.089 -0.174 RESID 87 (Y): CB 38.717 38.717 37.634 1.083 RESID 87 (Y): H 8.173 8.173 7.863 0.310 RESID 88 (D): N 121.903 121.903 119.236 2.667 RESID 88 (D): HA 4.590 4.590 4.745 -0.155 RESID 88 (D): CA 54.121 54.121 53.174 0.947 RESID 88 (D): CB 41.463 41.463 41.198 0.265 RESID 88 (D): H 8.205 8.205 7.553 0.652 RESID 89 (D): N 121.760 121.760 117.385 4.375 RESID 89 (D): HA 4.835 4.835 4.320 0.515 RESID 89 (D): CA 52.104 52.104 54.642 -2.538 RESID 89 (D): CB 41.814 41.814 38.677 3.137 RESID 89 (D): H 8.035 8.035 7.715 0.320 RESID 90 (P): HA 4.448 4.448 4.255 0.193 RESID 90 (P): CA 63.833 63.833 64.067 -0.234 RESID 90 (P): CB 32.184 32.184 31.924 0.259 RESID 91 (H): N 117.637 117.637 109.790 7.847 RESID 91 (H): HA 4.682 4.682 4.884 -0.202 RESID 91 (H): CA 56.221 56.221 54.723 1.498 RESID 91 (H): CB 29.264 29.264 29.510 -0.246 RESID 91 (H): H 8.467 8.467 7.868 0.599 RESID 92 (K): N 121.067 121.067 121.873 -0.806 RESID 92 (K): HA 4.418 4.418 4.512 -0.094 RESID 92 (K): CA 56.110 56.110 56.624 -0.514 RESID 92 (K): CB 33.133 33.133 33.007 0.126 RESID 92 (K): H 7.923 7.923 7.959 -0.036 RESID 93 (T): N 119.990 119.990 112.146 7.844 RESID 93 (T): HA 4.541 4.541 4.456 0.085 RESID 93 (T): CA 60.550 60.550 60.017 0.533 RESID 93 (T): CB 70.341 70.341 69.208 1.133 RESID 93 (T): H 8.105 8.105 7.427 0.678 RESID 94 (P): HA 4.284 4.284 4.280 0.004 RESID 94 (P): CA 62.477 62.477 62.982 -0.505 RESID 94 (P): CB 32.245 32.245 31.769 0.476 RESID 95 (A): N 121.588 121.588 120.412 1.176 RESID 95 (A): HA 1.942 1.942 2.909 -0.967 RESID 95 (A): CA 52.176 52.176 52.164 0.011 RESID 95 (A): CB 19.077 19.077 17.355 1.722 RESID 95 (A): H 7.689 7.689 7.659 0.030 RESID 96 (S): N 115.382 115.382 114.244 1.138 RESID 96 (S): HA 4.972 4.972 4.494 0.478 RESID 96 (S): CA 53.248 53.248 56.719 -3.471 RESID 96 (S): CB 67.028 67.028 64.111 2.917 RESID 96 (S): H 6.513 6.513 7.936 -1.423 RESID 97 (P): HA 4.618 4.618 4.559 0.059 RESID 97 (P): CA 64.555 64.555 63.806 0.749 RESID 97 (P): CB 32.140 32.140 32.111 0.029 RESID 98 (V): N 119.140 119.140 118.389 0.751 RESID 98 (V): HA 5.052 5.052 5.204 -0.152 RESID 98 (V): CA 60.937 60.937 61.196 -0.259 RESID 98 (V): CB 31.783 31.783 34.797 -3.014 RESID 98 (V): H 8.573 8.573 7.601 0.972 RESID 99 (V): N 120.615 120.615 119.685 0.930 RESID 99 (V): HA 4.972 4.972 4.740 0.232 RESID 99 (V): CA 59.440 59.440 59.824 -0.384 RESID 99 (V): CB 33.979 33.979 35.504 -1.525 RESID 99 (V): H 9.500 9.500 9.127 0.373 RESID 100 (H): N 125.469 125.469 123.918 1.551 RESID 100 (H): HA 5.324 5.324 5.296 0.028 RESID 100 (H): CA 54.340 54.340 53.719 0.621 RESID 100 (H): CB 34.115 34.115 33.009 1.106 RESID 100 (H): H 9.477 9.477 8.938 0.539 RESID 101 (I): N 128.404 128.404 125.234 3.170 RESID 101 (I): HA 5.213 5.213 4.860 0.353 RESID 101 (I): CA 59.309 59.309 59.111 0.198 RESID 101 (I): CB 38.955 38.955 38.555 0.400 RESID 101 (I): H 9.384 9.384 8.528 0.856 RESID 102 (R): N 123.920 123.920 122.177 1.743 RESID 102 (R): HA 5.130 5.130 4.754 0.376 RESID 102 (R): CA 54.218 54.218 54.487 -0.269 RESID 102 (R): CB 34.282 34.282 34.065 0.217 RESID 102 (R): H 8.972 8.972 9.045 -0.073 RESID 103 (G): N 108.133 108.133 108.317 -0.184 RESID 103 (G): CA 45.876 45.876 45.240 0.636 RESID 103 (G): H 9.082 9.082 8.799 0.283 RESID 104 (L): N 116.963 116.963 118.986 -2.023 RESID 104 (L): HA 4.256 4.256 4.215 0.041 RESID 104 (L): CA 54.576 54.576 55.116 -0.540 RESID 104 (L): CB 42.832 42.832 42.584 0.248 RESID 104 (L): H 7.352 7.352 7.287 0.065 RESID 105 (I): N 115.391 115.391 114.632 0.759 RESID 105 (I): HA 4.291 4.291 3.815 0.476 RESID 105 (I): CA 60.060 60.060 63.699 -3.639 RESID 105 (I): CB 39.592 39.592 38.246 1.346 RESID 105 (I): H 7.619 7.619 8.039 -0.420 RESID 106 (D): N 119.972 119.972 116.784 3.188 RESID 106 (D): HA 4.430 4.430 4.623 -0.193 RESID 106 (D): CA 55.770 55.770 54.293 1.477 RESID 106 (D): CB 41.147 41.147 42.460 -1.313 RESID 106 (D): H 7.998 7.998 7.963 0.035 RESID 107 (G): N 109.601 109.601 108.441 1.160 RESID 107 (G): CA 45.444 45.444 45.017 0.427 RESID 107 (G): H 8.524 8.524 7.733 0.791 RESID 108 (V): N 120.038 120.038 120.341 -0.303 RESID 108 (V): HA 4.072 4.072 3.873 0.199 RESID 108 (V): CA 63.360 63.360 63.338 0.022 RESID 108 (V): CB 32.128 32.128 32.548 -0.420 RESID 108 (V): H 7.024 7.024 7.838 -0.814 RESID 109 (V): N 119.135 119.135 123.459 -4.324 RESID 109 (V): HA 4.799 4.799 4.419 0.380 RESID 109 (V): CA 59.127 59.127 60.583 -1.456 RESID 109 (V): CB 35.660 35.660 33.457 2.203 RESID 109 (V): H 8.880 8.880 8.088 0.792 RESID 110 (E): N 122.627 122.627 123.112 -0.485 RESID 110 (E): HA 3.607 3.607 3.955 -0.348 RESID 110 (E): CA 61.975 61.975 59.135 2.840 RESID 110 (E): CB 28.929 28.929 29.483 -0.554 RESID 110 (E): H 9.603 9.603 9.011 0.592 RESID 111 (A): N 118.291 118.291 118.266 0.025 RESID 111 (A): HA 4.072 4.072 4.196 -0.124 RESID 111 (A): CA 55.422 55.422 53.730 1.692 RESID 111 (A): CB 18.647 18.647 18.293 0.354 RESID 111 (A): H 8.604 8.604 8.108 0.496 RESID 112 (D): N 115.647 115.647 118.950 -3.303 RESID 112 (D): HA 4.476 4.476 4.698 -0.222 RESID 112 (D): CA 57.490 57.490 55.965 1.525 RESID 112 (D): CB 42.002 42.002 41.840 0.162 RESID 112 (D): H 7.612 7.612 7.818 -0.206 RESID 113 (L): N 120.848 120.848 120.746 0.102 RESID 113 (L): HA 3.996 3.996 4.133 -0.137 RESID 113 (L): CA 57.822 57.822 57.756 0.066 RESID 113 (L): CB 41.117 41.117 42.235 -1.118 RESID 113 (L): H 7.319 7.319 7.400 -0.081 RESID 114 (V): N 118.911 118.911 117.935 0.976 RESID 114 (V): HA 3.368 3.368 3.663 -0.295 RESID 114 (V): CA 66.945 66.945 65.741 1.204 RESID 114 (V): CB 31.915 31.915 31.712 0.203 RESID 114 (V): H 7.856 7.856 7.341 0.515 RESID 115 (E): N 117.004 117.004 119.117 -2.113 RESID 115 (E): HA 3.976 3.976 4.155 -0.179 RESID 115 (E): CA 59.362 59.362 58.071 1.291 RESID 115 (E): CB 29.691 29.691 29.680 0.011 RESID 115 (E): H 8.067 8.067 8.232 -0.165 RESID 116 (A): N 116.819 116.819 120.434 -3.615 RESID 116 (A): HA 4.478 4.478 4.440 0.038 RESID 116 (A): CA 54.046 54.046 53.130 0.916 RESID 116 (A): CB 21.467 21.467 20.216 1.251 RESID 116 (A): H 7.115 7.115 7.499 -0.384 RESID 117 (L): N 114.158 114.158 117.468 -3.310 RESID 117 (L): HA 5.046 5.046 4.764 0.282 RESID 117 (L): CA 55.269 55.269 54.703 0.566 RESID 117 (L): CB 43.448 43.448 43.434 0.014 RESID 117 (L): H 7.827 7.827 7.558 0.269 RESID 118 (Q): N 118.824 118.824 119.844 -1.020 RESID 118 (Q): HA 4.682 4.682 4.446 0.236 RESID 118 (Q): CA 57.942 57.942 57.754 0.188 RESID 118 (Q): CB 26.773 26.773 28.660 -1.887 RESID 118 (Q): H 8.506 8.506 7.445 1.061 RESID 119 (E): N 117.865 117.865 118.303 -0.438 RESID 119 (E): HA 3.995 3.995 4.081 -0.086 RESID 119 (E): CA 57.622 57.622 57.547 0.075 RESID 119 (E): CB 29.050 29.050 28.413 0.637 RESID 119 (E): H 7.928 7.928 8.274 -0.346 RESID 120 (F): N 118.581 118.581 116.490 2.091 RESID 120 (F): HA 4.529 4.529 4.629 -0.100 RESID 120 (F): CA 59.579 59.579 57.686 1.893 RESID 120 (F): CB 38.359 38.359 40.767 -2.408 RESID 120 (F): H 7.791 7.791 7.583 0.208 RESID 121 (G): N 107.714 107.714 105.451 2.263 RESID 121 (G): CA 44.976 44.976 44.897 0.079 RESID 121 (G): H 7.475 7.475 7.316 0.159 RESID 122 (P): HA 4.595 4.595 4.712 -0.117 RESID 122 (P): CA 63.244 63.244 63.068 0.176 RESID 122 (P): CB 32.142 32.142 32.728 -0.586 RESID 123 (I): N 125.208 125.208 122.769 2.439 RESID 123 (I): HA 3.971 3.971 3.967 0.004 RESID 123 (I): CA 61.760 61.760 60.165 1.595 RESID 123 (I): CB 40.972 40.972 40.719 0.252 RESID 123 (I): H 8.653 8.653 8.002 0.651 RESID 124 (S): N 122.827 122.827 120.106 2.721 RESID 124 (S): HA 4.651 4.651 4.569 0.082 RESID 124 (S): CA 59.320 59.320 58.721 0.599 RESID 124 (S): CB 64.823 64.823 65.327 -0.504 RESID 124 (S): H 9.281 9.281 8.885 0.396 RESID 125 (Y): N 121.148 121.148 117.276 3.872 RESID 125 (Y): HA 4.610 4.610 4.731 -0.121 RESID 125 (Y): CA 59.112 59.112 58.077 1.035 RESID 125 (Y): CB 42.865 42.865 41.947 0.918 RESID 125 (Y): H 7.947 7.947 7.904 0.043 RESID 126 (V): N 123.893 123.893 123.231 0.662 RESID 126 (V): HA 4.749 4.749 4.677 0.072 RESID 126 (V): CA 60.531 60.531 60.703 -0.172 RESID 126 (V): CB 35.693 35.693 35.647 0.046 RESID 126 (V): H 7.443 7.443 7.221 0.222 RESID 127 (V): N 123.239 123.239 122.968 0.271 RESID 127 (V): HA 4.454 4.454 4.386 0.068 RESID 127 (V): CA 61.115 61.115 60.177 0.938 RESID 127 (V): CB 35.840 35.840 36.330 -0.490 RESID 127 (V): H 8.917 8.917 8.758 0.159 RESID 128 (V): N 125.271 125.271 125.989 -0.718 RESID 128 (V): HA 4.261 4.261 4.370 -0.109 RESID 128 (V): CA 61.668 61.668 60.703 0.965 RESID 128 (V): CB 33.172 33.172 34.964 -1.792 RESID 128 (V): H 8.841 8.841 8.392 0.449 RESID 129 (M): N 125.802 125.802 124.032 1.770 RESID 129 (M): CB 32.578 32.578 33.267 -0.689 RESID 129 (M): H 8.705 8.705 8.824 -0.119 RESID 130 (P): HA 4.316 4.316 4.314 0.002 RESID 130 (P): CA 65.571 65.571 64.726 0.845 RESID 130 (P): CB 32.551 32.551 32.326 0.225 RESID 131 (K): HA 4.202 4.202 4.201 0.001 RESID 131 (K): CA 58.686 58.686 57.474 1.212 RESID 132 (K): N 114.460 114.460 117.704 -3.244 RESID 132 (K): HA 4.503 4.503 4.501 0.002 RESID 132 (K): CA 54.749 54.749 54.947 -0.198 RESID 132 (K): H 7.347 7.347 7.606 -0.259 RESID 133 (R): N 116.946 116.946 118.256 -1.310 RESID 133 (R): HA 3.941 3.941 3.973 -0.032 RESID 133 (R): CA 57.509 57.509 57.038 0.471 RESID 133 (R): CB 27.806 27.806 28.403 -0.597 RESID 133 (R): H 8.089 8.089 7.996 0.093 RESID 134 (Q): N 113.755 113.755 114.803 -1.048 RESID 134 (Q): HA 5.410 5.410 5.003 0.407 RESID 134 (Q): CA 53.558 53.558 54.529 -0.971 RESID 134 (Q): CB 35.763 35.763 34.405 1.358 RESID 134 (Q): H 7.355 7.355 7.579 -0.224 RESID 135 (A): N 119.434 119.434 120.891 -1.457 RESID 135 (A): HA 5.095 5.095 5.030 0.065 RESID 135 (A): CA 51.360 51.360 50.689 0.671 RESID 135 (A): CB 24.882 24.882 22.713 2.169 RESID 135 (A): H 8.985 8.985 8.122 0.863 RESID 136 (L): N 119.835 119.835 119.141 0.694 RESID 136 (L): HA 5.473 5.473 5.453 0.020 RESID 136 (L): CA 53.880 53.880 53.822 0.058 RESID 136 (L): CB 46.228 46.228 47.116 -0.888 RESID 136 (L): H 9.024 9.024 8.806 0.218 RESID 137 (V): N 121.279 121.279 120.258 1.021 RESID 137 (V): HA 4.418 4.418 4.602 -0.184 RESID 137 (V): CA 61.158 61.158 61.020 0.138 RESID 137 (V): CB 34.897 34.897 35.947 -1.050 RESID 137 (V): H 8.870 8.870 8.808 0.062 RESID 138 (E): N 129.089 129.089 126.061 3.028 RESID 138 (E): HA 5.008 5.008 5.204 -0.196 RESID 138 (E): CA 54.460 54.460 54.119 0.341 RESID 138 (E): CB 32.984 32.984 33.207 -0.223 RESID 138 (E): H 9.263 9.263 9.011 0.252 RESID 139 (F): N 129.049 129.049 126.068 2.981 RESID 139 (F): HA 4.613 4.613 4.652 -0.039 RESID 139 (F): CA 60.037 60.037 58.724 1.313 RESID 139 (F): CB 39.579 39.579 40.239 -0.660 RESID 139 (F): H 9.440 9.440 9.422 0.018 RESID 140 (E): N 119.820 119.820 121.272 -1.452 RESID 140 (E): HA 4.042 4.042 4.249 -0.207 RESID 140 (E): CA 59.264 59.264 57.931 1.333 RESID 140 (E): CB 30.871 30.871 30.708 0.163 RESID 140 (E): H 8.695 8.695 8.752 -0.057 RESID 141 (D): N 115.192 115.192 116.307 -1.115 RESID 141 (D): HA 4.955 4.955 4.740 0.215 RESID 141 (D): CA 52.439 52.439 53.354 -0.915 RESID 141 (D): CB 45.696 45.696 43.684 2.012 RESID 141 (D): H 8.577 8.577 7.745 0.832 RESID 142 (V): N 122.159 122.159 123.522 -1.363 RESID 142 (V): HA 3.805 3.805 4.000 -0.195 RESID 142 (V): CA 64.988 64.988 64.197 0.791 RESID 142 (V): CB 32.146 32.146 32.271 -0.125 RESID 142 (V): H 8.570 8.570 8.602 -0.032 RESID 143 (L): N 121.632 121.632 120.212 1.420 RESID 143 (L): HA 4.016 4.016 4.272 -0.256 RESID 143 (L): CA 58.403 58.403 56.468 1.935 RESID 143 (L): CB 41.287 41.287 41.613 -0.326 RESID 143 (L): H 8.495 8.495 8.869 -0.374 RESID 144 (G): N 105.889 105.889 106.568 -0.679 RESID 144 (G): CA 47.195 47.195 46.765 0.430 RESID 144 (G): H 7.701 7.701 7.685 0.016 RESID 145 (A): N 122.148 122.148 121.418 0.730 RESID 145 (A): HA 3.330 3.330 3.146 0.184 RESID 145 (A): CA 54.949 54.949 53.466 1.483 RESID 145 (A): CB 20.889 20.889 18.526 2.363 RESID 145 (A): H 6.226 6.226 7.176 -0.950 RESID 146 (C): N 116.215 116.215 116.910 -0.695 RESID 146 (C): HA 4.660 4.660 4.161 0.499 RESID 146 (C): CA 61.174 61.174 60.786 0.388 RESID 146 (C): CB 26.955 26.955 27.885 -0.930 RESID 146 (C): H 8.716 8.716 7.515 1.201 RESID 147 (N): N 118.561 118.561 118.611 -0.050 RESID 147 (N): HA 4.466 4.466 4.447 0.019 RESID 147 (N): CA 55.710 55.710 55.375 0.335 RESID 147 (N): CB 37.575 37.575 37.895 -0.320 RESID 147 (N): H 8.351 8.351 8.037 0.314 RESID 148 (A): N 123.316 123.316 119.388 3.928 RESID 148 (A): HA 2.352 2.352 2.514 -0.162 RESID 148 (A): CA 54.906 54.906 53.735 1.171 RESID 148 (A): CB 18.140 18.140 18.754 -0.614 RESID 148 (A): H 7.462 7.462 7.234 0.228 RESID 149 (V): N 117.650 117.650 116.674 0.976 RESID 149 (V): HA 3.157 3.157 3.816 -0.659 RESID 149 (V): CA 67.158 67.158 63.900 3.258 RESID 149 (V): CB 31.433 31.433 31.508 -0.075 RESID 149 (V): H 8.345 8.345 6.925 1.420 RESID 150 (N): N 117.987 117.987 119.224 -1.237 RESID 150 (N): HA 4.518 4.518 4.485 0.033 RESID 150 (N): CA 56.019 56.019 55.421 0.598 RESID 150 (N): CB 41.264 41.264 38.190 3.075 RESID 150 (N): H 8.855 8.855 7.761 1.094 RESID 151 (Y): N 122.624 122.624 118.469 4.155 RESID 151 (Y): HA 4.195 4.195 4.520 -0.325 RESID 151 (Y): CA 62.179 62.179 59.962 2.216 RESID 151 (Y): CB 39.295 39.295 39.424 -0.129 RESID 151 (Y): H 8.000 8.000 7.373 0.627 RESID 152 (A): N 120.330 120.330 121.078 -0.748 RESID 152 (A): HA 4.540 4.540 4.811 -0.271 RESID 152 (A): CA 52.702 52.702 52.853 -0.151 RESID 152 (A): CB 18.676 18.676 18.744 -0.067 RESID 152 (A): H 8.070 8.070 7.370 0.700 RESID 153 (A): N 120.188 120.188 119.118 1.070 RESID 153 (A): HA 4.138 4.138 4.342 -0.204 RESID 153 (A): CA 55.003 55.003 53.530 1.473 RESID 153 (A): CB 18.465 18.465 19.111 -0.646 RESID 153 (A): H 7.500 7.500 7.734 -0.234 RESID 154 (D): N 113.070 113.070 116.625 -3.555 RESID 154 (D): HA 4.919 4.919 4.672 0.247 RESID 154 (D): CA 54.040 54.040 54.134 -0.094 RESID 154 (D): H 7.129 7.129 7.803 -0.674 RESID 155 (N): N 117.983 117.983 117.158 0.825 RESID 155 (N): HA 4.778 4.778 4.909 -0.131 RESID 155 (N): CA 52.150 52.150 52.291 -0.141 RESID 155 (N): CB 42.477 42.477 40.333 2.144 RESID 155 (N): H 7.713 7.713 7.672 0.041 RESID 156 (Q): N 117.303 117.303 118.996 -1.693 RESID 156 (Q): HA 4.409 4.409 4.350 0.059 RESID 156 (Q): CA 55.410 55.410 55.526 -0.116 RESID 156 (Q): CB 30.636 30.636 30.312 0.324 RESID 156 (Q): H 8.176 8.176 8.535 -0.359 RESID 157 (I): N 125.455 125.455 122.445 3.010 RESID 157 (I): HA 4.413 4.413 4.634 -0.221 RESID 157 (I): CA 61.461 61.461 59.173 2.288 RESID 157 (I): CB 39.105 39.105 41.093 -1.988 RESID 157 (I): H 8.918 8.918 8.418 0.500 RESID 158 (Y): N 126.365 126.365 125.835 0.530 RESID 158 (Y): HA 4.683 4.683 4.846 -0.163 RESID 158 (Y): CA 57.241 57.241 58.827 -1.586 RESID 158 (Y): CB 40.645 40.645 39.877 0.768 RESID 158 (Y): H 8.733 8.733 8.770 -0.037 RESID 159 (I): N 121.220 121.220 119.731 1.489 RESID 159 (I): HA 4.255 4.255 4.335 -0.080 RESID 159 (I): CA 60.130 60.130 61.410 -1.280 RESID 159 (I): CB 38.977 38.977 40.622 -1.645 RESID 159 (I): H 8.852 8.852 8.207 0.645 RESID 160 (A): N 131.890 131.890 120.258 11.632 RESID 160 (A): HA 4.108 4.108 4.640 -0.532 RESID 160 (A): CA 53.085 53.085 51.948 1.137 RESID 160 (A): CB 17.504 17.504 20.046 -2.542 RESID 160 (A): H 9.677 9.677 7.815 1.862 RESID 161 (G): N 101.533 101.533 105.340 -3.807 RESID 161 (G): CA 45.469 45.469 44.973 0.496 RESID 161 (G): H 8.674 8.674 8.196 0.478 RESID 162 (H): N 120.337 120.337 118.143 2.194 RESID 162 (H): HA 5.189 5.189 5.109 0.080 RESID 162 (H): CA 53.969 53.969 53.789 0.180 RESID 162 (H): CB 32.597 32.597 31.134 1.463 RESID 162 (H): H 7.966 7.966 7.895 0.071 RESID 163 (P): HA 4.268 4.268 3.607 0.661 RESID 163 (P): CA 63.310 63.310 62.391 0.919 RESID 163 (P): CB 32.169 32.169 32.093 0.076 RESID 164 (A): N 124.745 124.745 121.910 2.835 RESID 164 (A): HA 4.592 4.592 4.332 0.260 RESID 164 (A): CA 50.294 50.294 51.090 -0.796 RESID 164 (A): CB 22.720 22.720 21.841 0.879 RESID 164 (A): H 8.036 8.036 8.037 -0.001 RESID 165 (F): N 118.002 118.002 115.858 2.144 RESID 165 (F): HA 4.960 4.960 4.944 0.016 RESID 165 (F): CA 57.221 57.221 57.300 -0.079 RESID 165 (F): CB 40.963 40.963 43.689 -2.726 RESID 165 (F): H 8.223 8.223 8.789 -0.566 RESID 166 (V): N 121.502 121.502 120.938 0.564 RESID 166 (V): HA 4.895 4.895 5.170 -0.275 RESID 166 (V): CA 60.829 60.829 60.569 0.260 RESID 166 (V): CB 34.855 34.855 35.219 -0.364 RESID 166 (V): H 8.614 8.614 8.629 -0.015 RESID 167 (N): N 121.446 121.446 124.328 -2.882 RESID 167 (N): HA 4.777 4.777 4.797 -0.020 RESID 167 (N): CA 51.961 51.961 52.641 -0.680 RESID 167 (N): CB 42.575 42.575 42.339 0.236 RESID 167 (N): H 8.360 8.360 8.771 -0.411 RESID 168 (Y): N 120.459 120.459 121.363 -0.904 RESID 168 (Y): HA 4.743 4.743 5.076 -0.333 RESID 168 (Y): CA 60.088 60.088 54.558 5.530 RESID 168 (Y): CB 39.235 39.235 37.924 1.311 RESID 168 (Y): H 8.506 8.506 8.558 -0.052 RESID 169 (S): N 115.466 115.466 120.866 -5.400 RESID 169 (S): HA 4.791 4.791 4.755 0.036 RESID 169 (S): CA 56.439 56.439 57.710 -1.271 RESID 169 (S): CB 64.082 64.082 64.733 -0.651 RESID 169 (S): H 8.918 8.918 8.421 0.497 RESID 170 (T): HA 4.173 4.173 3.958 0.215 RESID 170 (T): CA 63.884 63.884 63.818 0.066 RESID 170 (T): CB 69.038 69.038 67.506 1.532 RESID 171 (S): N 119.092 119.092 113.632 5.460 RESID 171 (S): HA 4.522 4.522 4.720 -0.198 RESID 171 (S): CA 58.398 58.398 57.583 0.815 RESID 171 (S): CB 64.162 64.162 66.293 -2.131 RESID 171 (S): H 8.663 8.663 7.691 0.972 RESID 172 (Q): N 121.211 121.211 117.421 3.790 RESID 172 (Q): HA 4.447 4.447 4.481 -0.034 RESID 172 (Q): CA 55.788 55.788 55.706 0.082 RESID 172 (Q): CB 29.287 29.287 29.996 -0.709 RESID 172 (Q): H 8.687 8.687 8.766 -0.079 RESID 173 (K): N 116.453 116.453 120.150 -3.697 RESID 173 (K): HA 4.131 4.131 4.712 -0.581 RESID 173 (K): CA 55.751 55.751 55.685 0.066 RESID 173 (K): CB 35.581 35.581 34.953 0.629 RESID 173 (K): H 7.513 7.513 7.557 -0.044 RESID 174 (I): N 124.969 124.969 125.497 -0.528 RESID 174 (I): HA 3.834 3.834 4.314 -0.480 RESID 174 (I): CA 63.040 63.040 61.227 1.813 RESID 174 (I): CB 38.760 38.760 39.547 -0.787 RESID 174 (I): H 8.701 8.701 8.926 -0.225 RESID 175 (S): N 124.113 124.113 119.100 5.013 RESID 175 (S): H 8.692 8.692 8.469 0.223 RESID 176 (R): N 125.524 125.524 121.390 4.134 RESID 176 (R): HA 4.702 4.702 4.075 0.627 RESID 176 (R): CA 53.538 53.538 55.626 -2.088 RESID 176 (R): CB 30.088 30.088 28.071 2.017 RESID 176 (R): H 8.379 8.379 8.611 -0.232 RESID 177 (P): HA 4.343 4.343 3.180 1.163 RESID 177 (P): CA 63.660 63.660 62.175 1.485 RESID 177 (P): CB 32.134 32.134 32.108 0.026 RESID 178 (G): N 109.773 109.773 107.912 1.861 RESID 178 (G): CA 45.400 45.400 44.313 1.087 RESID 178 (G): H 8.520 8.520 7.327 1.193 RESID 179 (D): N 120.705 120.705 121.528 -0.823 RESID 179 (D): HA 4.664 4.664 4.771 -0.107 RESID 179 (D): CA 54.630 54.630 53.935 0.695 RESID 179 (D): CB 41.275 41.275 41.854 -0.579 RESID 179 (D): H 8.113 8.113 8.226 -0.113 RESID 180 (S): N 115.491 115.491 115.242 0.249 RESID 180 (S): HA 4.510 4.510 4.508 0.002 RESID 180 (S): CA 58.400 58.400 58.033 0.367 RESID 180 (S): CB 64.095 64.095 64.364 -0.269 RESID 180 (S): H 8.278 8.278 8.074 0.204 RESID 181 (D): N 122.472 122.472 119.386 3.086 RESID 181 (D): HA 4.690 4.690 4.854 -0.164 RESID 181 (D): CA 54.614 54.614 54.325 0.289 RESID 181 (D): CB 41.303 41.303 41.500 -0.197 RESID 181 (D): H 8.371 8.371 8.714 -0.343 RESID 182 (D): N 121.277 121.277 119.307 1.970 RESID 182 (D): HA 4.661 4.661 4.877 -0.216 RESID 182 (D): CA 54.668 54.668 53.334 1.334 RESID 182 (D): CB 41.275 41.275 42.504 -1.229 RESID 182 (D): H 8.323 8.323 7.986 0.337 RESID 183 (S): N 116.407 116.407 115.945 0.462 RESID 183 (S): HA 4.426 4.426 4.967 -0.541 RESID 183 (S): CA 59.256 59.256 57.569 1.687 RESID 183 (S): CB 63.865 63.865 65.176 -1.311 RESID 183 (S): H 8.321 8.321 8.425 -0.104 RESID 184 (R): N 122.019 122.019 122.833 -0.814 RESID 184 (R): HA 4.420 4.420 4.525 -0.105 RESID 184 (R): CA 56.430 56.430 55.815 0.615 RESID 184 (R): CB 30.629 30.629 32.283 -1.654 RESID 184 (R): H 8.161 8.161 8.437 -0.276 RESID 185 (S): N 116.571 116.571 117.234 -0.663 RESID 185 (S): HA 4.527 4.527 4.589 -0.062 RESID 185 (S): CA 58.450 58.450 58.606 -0.156 RESID 185 (S): CB 63.868 63.868 63.279 0.589 RESID 185 (S): H 8.243 8.243 8.524 -0.281 RESID 186 (V): N 120.922 120.922 117.413 3.509 RESID 186 (V): HA 4.230 4.230 4.393 -0.163 RESID 186 (V): CA 62.440 62.440 59.903 2.537 RESID 186 (V): CB 32.801 32.801 33.877 -1.076 RESID 186 (V): H 8.082 8.082 7.229 0.853 RESID 187 (N): N 122.174 122.174 119.982 2.192 RESID 187 (N): HA 4.864 4.864 4.768 0.096 RESID 187 (N): CA 53.390 53.390 53.747 -0.357 RESID 187 (N): CB 39.361 39.361 38.444 0.917 RESID 187 (N): H 8.431 8.431 8.405 0.026 N HA C CA CB H RESID 86 (N): -1.651 0.387 ----- -1.108 0.780 -0.228 RESID 87 (Y): 6.106 0.075 ----- -0.174 1.083 0.310 RESID 88 (D): 2.667 -0.155 ----- 0.947 0.265 0.652 RESID 89 (D): 4.375 0.515 ----- -2.538 3.137 0.320 RESID 90 (P): ----- 0.193 ----- -0.234 0.259 ----- RESID 91 (H): 7.847 -0.202 ----- 1.498 -0.246 0.599 RESID 92 (K): -0.806 -0.094 ----- -0.514 0.126 -0.036 RESID 93 (T): 7.844 0.085 ----- 0.533 1.133 0.678 RESID 94 (P): ----- 0.004 ----- -0.505 0.476 ----- RESID 95 (A): 1.176 -0.967 ----- 0.011 1.722 0.030 RESID 96 (S): 1.138 0.478 ----- -3.471 2.917 -1.423 RESID 97 (P): ----- 0.059 ----- 0.749 0.029 ----- RESID 98 (V): 0.751 -0.152 ----- -0.259 -3.014 0.972 RESID 99 (V): 0.930 0.232 ----- -0.384 -1.525 0.373 RESID 100 (H): 1.551 0.028 ----- 0.621 1.106 0.539 RESID 101 (I): 3.170 0.353 ----- 0.198 0.400 0.856 RESID 102 (R): 1.743 0.376 ----- -0.269 0.217 -0.073 RESID 103 (G): -0.184 ----- ----- 0.636 ----- 0.283 RESID 104 (L): -2.023 0.041 ----- -0.540 0.248 0.065 RESID 105 (I): 0.759 0.476 ----- -3.639 1.346 -0.420 RESID 106 (D): 3.188 -0.193 ----- 1.477 -1.313 0.035 RESID 107 (G): 1.160 ----- ----- 0.427 ----- 0.791 RESID 108 (V): -0.303 0.199 ----- 0.022 -0.420 -0.814 RESID 109 (V): -4.324 0.380 ----- -1.456 2.203 0.792 RESID 110 (E): -0.485 -0.348 ----- 2.840 -0.554 0.592 RESID 111 (A): 0.025 -0.124 ----- 1.692 0.354 0.496 RESID 112 (D): -3.303 -0.222 ----- 1.525 0.162 -0.206 RESID 113 (L): 0.102 -0.137 ----- 0.066 -1.118 -0.081 RESID 114 (V): 0.976 -0.295 ----- 1.204 0.203 0.515 RESID 115 (E): -2.113 -0.179 ----- 1.291 0.011 -0.165 RESID 116 (A): -3.615 0.038 ----- 0.916 1.251 -0.384 RESID 117 (L): -3.310 0.282 ----- 0.566 0.014 0.269 RESID 118 (Q): -1.020 0.236 ----- 0.188 -1.887 1.061 RESID 119 (E): -0.438 -0.086 ----- 0.075 0.637 -0.346 RESID 120 (F): 2.091 -0.100 ----- 1.893 -2.408 0.208 RESID 121 (G): 2.263 ----- ----- 0.079 ----- 0.159 RESID 122 (P): ----- -0.117 ----- 0.176 -0.586 ----- RESID 123 (I): 2.439 0.004 ----- 1.595 0.252 0.651 RESID 124 (S): 2.721 0.082 ----- 0.599 -0.504 0.396 RESID 125 (Y): 3.872 -0.121 ----- 1.035 0.918 0.043 RESID 126 (V): 0.662 0.072 ----- -0.172 0.046 0.222 RESID 127 (V): 0.271 0.068 ----- 0.938 -0.490 0.159 RESID 128 (V): -0.718 -0.109 ----- 0.965 -1.792 0.449 RESID 129 (M): 1.770 ----- ----- ----- -0.689 -0.119 RESID 130 (P): ----- 0.002 ----- 0.845 0.225 ----- RESID 131 (K): ----- 0.001 ----- 1.212 ----- ----- RESID 132 (K): -3.244 0.002 ----- -0.198 ----- -0.259 RESID 133 (R): -1.310 -0.032 ----- 0.471 -0.597 0.093 RESID 134 (Q): -1.048 0.407 ----- -0.971 1.358 -0.224 RESID 135 (A): -1.457 0.065 ----- 0.671 2.169 0.863 RESID 136 (L): 0.694 0.020 ----- 0.058 -0.888 0.218 RESID 137 (V): 1.021 -0.184 ----- 0.138 -1.050 0.062 RESID 138 (E): 3.028 -0.196 ----- 0.341 -0.223 0.252 RESID 139 (F): 2.981 -0.039 ----- 1.313 -0.660 0.018 RESID 140 (E): -1.452 -0.207 ----- 1.333 0.163 -0.057 RESID 141 (D): -1.115 0.215 ----- -0.915 2.012 0.832 RESID 142 (V): -1.363 -0.195 ----- 0.791 -0.125 -0.032 RESID 143 (L): 1.420 -0.256 ----- 1.935 -0.326 -0.374 RESID 144 (G): -0.679 ----- ----- 0.430 ----- 0.016 RESID 145 (A): 0.730 0.184 ----- 1.483 2.363 -0.950 RESID 146 (C): -0.695 0.499 ----- 0.388 -0.930 1.201 RESID 147 (N): -0.050 0.019 ----- 0.335 -0.320 0.314 RESID 148 (A): 3.928 -0.162 ----- 1.171 -0.614 0.228 RESID 149 (V): 0.976 -0.659 ----- 3.258 -0.075 1.420 RESID 150 (N): -1.237 0.033 ----- 0.598 3.075 1.094 RESID 151 (Y): 4.155 -0.325 ----- 2.216 -0.129 0.627 RESID 152 (A): -0.748 -0.271 ----- -0.151 -0.067 0.700 RESID 153 (A): 1.070 -0.204 ----- 1.473 -0.646 -0.234 RESID 154 (D): -3.555 0.247 ----- -0.094 ----- -0.674 RESID 155 (N): 0.825 -0.131 ----- -0.141 2.144 0.041 RESID 156 (Q): -1.693 0.059 ----- -0.116 0.324 -0.359 RESID 157 (I): 3.010 -0.221 ----- 2.288 -1.988 0.500 RESID 158 (Y): 0.530 -0.163 ----- -1.586 0.768 -0.037 RESID 159 (I): 1.489 -0.080 ----- -1.280 -1.645 0.645 RESID 160 (A): 11.632 -0.532 ----- 1.137 -2.542 1.862 RESID 161 (G): -3.807 ----- ----- 0.496 ----- 0.478 RESID 162 (H): 2.194 0.080 ----- 0.180 1.463 0.071 RESID 163 (P): ----- 0.661 ----- 0.919 0.076 ----- RESID 164 (A): 2.835 0.260 ----- -0.796 0.879 -0.001 RESID 165 (F): 2.144 0.016 ----- -0.079 -2.726 -0.566 RESID 166 (V): 0.564 -0.275 ----- 0.260 -0.364 -0.015 RESID 167 (N): -2.882 -0.020 ----- -0.680 0.236 -0.411 RESID 168 (Y): -0.904 -0.333 ----- 5.530 1.311 -0.052 RESID 169 (S): -5.400 0.036 ----- -1.271 -0.651 0.497 RESID 170 (T): ----- 0.215 ----- 0.066 1.532 ----- RESID 171 (S): 5.460 -0.198 ----- 0.815 -2.131 0.972 RESID 172 (Q): 3.790 -0.034 ----- 0.082 -0.709 -0.079 RESID 173 (K): -3.697 -0.581 ----- 0.066 0.629 -0.044 RESID 174 (I): -0.528 -0.480 ----- 1.813 -0.787 -0.225 RESID 175 (S): 5.013 ----- ----- ----- ----- 0.223 RESID 176 (R): 4.134 0.627 ----- -2.088 2.017 -0.232 RESID 177 (P): ----- 1.163 ----- 1.485 0.026 ----- RESID 178 (G): 1.861 ----- ----- 1.087 ----- 1.193 RESID 179 (D): -0.823 -0.107 ----- 0.695 -0.579 -0.113 RESID 180 (S): 0.249 0.002 ----- 0.367 -0.269 0.204 RESID 181 (D): 3.086 -0.164 ----- 0.289 -0.197 -0.343 RESID 182 (D): 1.970 -0.216 ----- 1.334 -1.229 0.337 RESID 183 (S): 0.462 -0.541 ----- 1.687 -1.311 -0.104 RESID 184 (R): -0.814 -0.105 ----- 0.615 -1.654 -0.276 RESID 185 (S): -0.663 -0.062 ----- -0.156 0.589 -0.281 RESID 186 (V): 3.509 -0.163 ----- 2.537 -1.076 0.853 RESID 187 (N): 2.192 0.096 ----- -0.357 0.917 0.026 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 93 Average Difference: -0.807 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 107 Average Difference: -0.007 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 101 Average Difference: -0.438 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 93 Average Difference: -0.062 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 93 Average Difference: -0.195 +/- 0.526 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.964 -0.634 RESID 85 (E): CA 56.443 56.443 55.110 1.333 RESID 85 (E): CB 36.172 36.172 32.237 3.935 RESID 86 (N): N 119.520 119.520 117.063 2.457 RESID 86 (N): HA 4.698 4.698 4.776 -0.078 RESID 86 (N): CA 53.187 53.187 52.199 0.988 RESID 86 (N): CB 39.214 39.214 39.551 -0.337 RESID 86 (N): H 8.492 8.492 8.535 -0.043 RESID 87 (Y): N 121.070 121.070 118.793 2.277 RESID 87 (Y): HA 4.577 4.577 4.619 -0.042 RESID 87 (Y): CA 57.914 57.914 59.588 -1.674 RESID 87 (Y): CB 38.717 38.717 38.814 -0.097 RESID 87 (Y): H 8.173 8.173 8.601 -0.428 RESID 88 (D): N 121.903 121.903 117.159 4.744 RESID 88 (D): HA 4.590 4.590 4.620 -0.030 RESID 88 (D): CA 54.121 54.121 52.976 1.145 RESID 88 (D): CB 41.463 41.463 42.568 -1.105 RESID 88 (D): H 8.205 8.205 7.628 0.577 RESID 89 (D): N 121.760 121.760 120.759 1.001 RESID 89 (D): HA 4.835 4.835 4.677 0.158 RESID 89 (D): CA 52.104 52.104 51.708 0.396 RESID 89 (D): CB 41.814 41.814 42.462 -0.648 RESID 89 (D): H 8.035 8.035 8.366 -0.331 RESID 90 (P): HA 4.448 4.448 4.338 0.110 RESID 90 (P): CA 63.833 63.833 64.050 -0.217 RESID 90 (P): CB 32.184 32.184 32.241 -0.057 RESID 91 (H): N 117.637 117.637 111.374 6.263 RESID 91 (H): HA 4.682 4.682 4.732 -0.050 RESID 91 (H): CA 56.221 56.221 55.688 0.533 RESID 91 (H): CB 29.264 29.264 30.938 -1.674 RESID 91 (H): H 8.467 8.467 8.284 0.183 RESID 92 (K): N 121.067 121.067 123.501 -2.434 RESID 92 (K): HA 4.418 4.418 4.509 -0.091 RESID 92 (K): CA 56.110 56.110 56.517 -0.407 RESID 92 (K): CB 33.133 33.133 33.175 -0.042 RESID 92 (K): H 7.923 7.923 8.798 -0.875 RESID 93 (T): N 119.990 119.990 114.080 5.910 RESID 93 (T): HA 4.541 4.541 4.642 -0.101 RESID 93 (T): CA 60.550 60.550 59.572 0.978 RESID 93 (T): CB 70.341 70.341 68.631 1.710 RESID 93 (T): H 8.105 8.105 8.193 -0.088 RESID 94 (P): HA 4.284 4.284 4.332 -0.048 RESID 94 (P): CA 62.477 62.477 63.177 -0.700 RESID 94 (P): CB 32.245 32.245 31.938 0.307 RESID 95 (A): N 121.588 121.588 120.257 1.331 RESID 95 (A): HA 1.942 1.942 2.652 -0.710 RESID 95 (A): CA 52.176 52.176 52.150 0.026 RESID 95 (A): CB 19.077 19.077 17.465 1.612 RESID 95 (A): H 7.689 7.689 7.710 -0.021 RESID 96 (S): N 115.382 115.382 114.378 1.004 RESID 96 (S): HA 4.972 4.972 4.494 0.478 RESID 96 (S): CA 53.248 53.248 56.550 -3.302 RESID 96 (S): CB 67.028 67.028 63.989 3.039 RESID 96 (S): H 6.513 6.513 7.823 -1.310 RESID 97 (P): HA 4.618 4.618 4.451 0.167 RESID 97 (P): CA 64.555 64.555 63.820 0.735 RESID 97 (P): CB 32.140 32.140 31.950 0.191 RESID 98 (V): N 119.140 119.140 115.983 3.157 RESID 98 (V): HA 5.052 5.052 5.150 -0.098 RESID 98 (V): CA 60.937 60.937 60.452 0.485 RESID 98 (V): CB 31.783 31.783 34.477 -2.694 RESID 98 (V): H 8.573 8.573 7.679 0.894 RESID 99 (V): N 120.615 120.615 118.734 1.881 RESID 99 (V): HA 4.972 4.972 4.767 0.205 RESID 99 (V): CA 59.440 59.440 59.388 0.052 RESID 99 (V): CB 33.979 33.979 35.503 -1.524 RESID 99 (V): H 9.500 9.500 9.058 0.442 RESID 100 (H): N 125.469 125.469 123.075 2.394 RESID 100 (H): HA 5.324 5.324 5.374 -0.050 RESID 100 (H): CA 54.340 54.340 53.573 0.767 RESID 100 (H): CB 34.115 34.115 33.164 0.951 RESID 100 (H): H 9.477 9.477 8.839 0.638 RESID 101 (I): N 128.404 128.404 126.535 1.869 RESID 101 (I): HA 5.213 5.213 4.859 0.354 RESID 101 (I): CA 59.309 59.309 60.100 -0.791 RESID 101 (I): CB 38.955 38.955 39.927 -0.972 RESID 101 (I): H 9.384 9.384 8.684 0.700 RESID 102 (R): N 123.920 123.920 122.783 1.137 RESID 102 (R): HA 5.130 5.130 4.793 0.337 RESID 102 (R): CA 54.218 54.218 54.383 -0.165 RESID 102 (R): CB 34.282 34.282 34.130 0.152 RESID 102 (R): H 8.972 8.972 9.060 -0.088 RESID 103 (G): N 108.133 108.133 108.018 0.115 RESID 103 (G): CA 45.876 45.876 45.210 0.666 RESID 103 (G): H 9.082 9.082 8.768 0.314 RESID 104 (L): N 116.963 116.963 119.866 -2.903 RESID 104 (L): HA 4.256 4.256 4.246 0.010 RESID 104 (L): CA 54.576 54.576 54.834 -0.258 RESID 104 (L): CB 42.832 42.832 42.376 0.456 RESID 104 (L): H 7.352 7.352 7.227 0.125 RESID 105 (I): N 115.391 115.391 115.870 -0.479 RESID 105 (I): HA 4.291 4.291 3.681 0.610 RESID 105 (I): CA 60.060 60.060 64.174 -4.114 RESID 105 (I): CB 39.592 39.592 38.038 1.554 RESID 105 (I): H 7.619 7.619 8.397 -0.778 RESID 106 (D): N 119.972 119.972 116.075 3.897 RESID 106 (D): HA 4.430 4.430 4.598 -0.168 RESID 106 (D): CA 55.770 55.770 54.309 1.461 RESID 106 (D): CB 41.147 41.147 42.370 -1.222 RESID 106 (D): H 7.998 7.998 8.021 -0.023 RESID 107 (G): N 109.601 109.601 108.354 1.247 RESID 107 (G): CA 45.444 45.444 45.072 0.372 RESID 107 (G): H 8.524 8.524 7.717 0.807 RESID 108 (V): N 120.038 120.038 121.058 -1.020 RESID 108 (V): HA 4.072 4.072 3.920 0.152 RESID 108 (V): CA 63.360 63.360 63.006 0.354 RESID 108 (V): CB 32.128 32.128 32.464 -0.336 RESID 108 (V): H 7.024 7.024 7.841 -0.817 RESID 109 (V): N 119.135 119.135 123.395 -4.260 RESID 109 (V): HA 4.799 4.799 4.464 0.335 RESID 109 (V): CA 59.127 59.127 59.644 -0.517 RESID 109 (V): CB 35.660 35.660 33.505 2.155 RESID 109 (V): H 8.880 8.880 7.974 0.906 RESID 110 (E): N 122.627 122.627 122.920 -0.293 RESID 110 (E): HA 3.607 3.607 3.924 -0.317 RESID 110 (E): CA 61.975 61.975 59.300 2.675 RESID 110 (E): CB 28.929 28.929 29.521 -0.592 RESID 110 (E): H 9.603 9.603 9.025 0.578 RESID 111 (A): N 118.291 118.291 118.108 0.183 RESID 111 (A): HA 4.072 4.072 4.196 -0.124 RESID 111 (A): CA 55.422 55.422 53.729 1.693 RESID 111 (A): CB 18.647 18.647 18.363 0.284 RESID 111 (A): H 8.604 8.604 8.094 0.510 RESID 112 (D): N 115.647 115.647 118.800 -3.153 RESID 112 (D): HA 4.476 4.476 4.704 -0.228 RESID 112 (D): CA 57.490 57.490 55.940 1.550 RESID 112 (D): CB 42.002 42.002 41.970 0.032 RESID 112 (D): H 7.612 7.612 7.833 -0.221 RESID 113 (L): N 120.848 120.848 120.769 0.079 RESID 113 (L): HA 3.996 3.996 4.148 -0.152 RESID 113 (L): CA 57.822 57.822 57.730 0.092 RESID 113 (L): CB 41.117 41.117 42.243 -1.126 RESID 113 (L): H 7.319 7.319 7.400 -0.081 RESID 114 (V): N 118.911 118.911 117.415 1.496 RESID 114 (V): HA 3.368 3.368 3.611 -0.243 RESID 114 (V): CA 66.945 66.945 65.708 1.237 RESID 114 (V): CB 31.915 31.915 31.815 0.100 RESID 114 (V): H 7.856 7.856 7.306 0.550 RESID 115 (E): N 117.004 117.004 119.181 -2.177 RESID 115 (E): HA 3.976 3.976 4.147 -0.171 RESID 115 (E): CA 59.362 59.362 58.358 1.004 RESID 115 (E): CB 29.691 29.691 29.328 0.363 RESID 115 (E): H 8.067 8.067 8.252 -0.185 RESID 116 (A): N 116.819 116.819 120.049 -3.230 RESID 116 (A): HA 4.478 4.478 4.470 0.008 RESID 116 (A): CA 54.046 54.046 53.131 0.915 RESID 116 (A): CB 21.467 21.467 20.213 1.254 RESID 116 (A): H 7.115 7.115 7.516 -0.401 RESID 117 (L): N 114.158 114.158 117.207 -3.049 RESID 117 (L): HA 5.046 5.046 4.745 0.301 RESID 117 (L): CA 55.269 55.269 54.675 0.594 RESID 117 (L): CB 43.448 43.448 43.395 0.053 RESID 117 (L): H 7.827 7.827 7.555 0.272 RESID 118 (Q): N 118.824 118.824 119.133 -0.309 RESID 118 (Q): HA 4.682 4.682 4.331 0.351 RESID 118 (Q): CA 57.942 57.942 57.532 0.409 RESID 118 (Q): CB 26.773 26.773 28.423 -1.650 RESID 118 (Q): H 8.506 8.506 7.496 1.010 RESID 119 (E): N 117.865 117.865 118.190 -0.325 RESID 119 (E): HA 3.995 3.995 4.054 -0.059 RESID 119 (E): CA 57.622 57.622 57.105 0.517 RESID 119 (E): CB 29.050 29.050 29.168 -0.118 RESID 119 (E): H 7.928 7.928 7.793 0.135 RESID 120 (F): N 118.581 118.581 116.719 1.862 RESID 120 (F): HA 4.529 4.529 4.597 -0.068 RESID 120 (F): CA 59.579 59.579 58.234 1.345 RESID 120 (F): CB 38.359 38.359 40.541 -2.182 RESID 120 (F): H 7.791 7.791 7.486 0.305 RESID 121 (G): N 107.714 107.714 105.007 2.707 RESID 121 (G): CA 44.976 44.976 44.915 0.061 RESID 121 (G): H 7.475 7.475 7.425 0.050 RESID 122 (P): HA 4.595 4.595 4.690 -0.095 RESID 122 (P): CA 63.244 63.244 63.132 0.112 RESID 122 (P): CB 32.142 32.142 32.696 -0.554 RESID 123 (I): N 125.208 125.208 122.781 2.427 RESID 123 (I): HA 3.971 3.971 3.947 0.024 RESID 123 (I): CA 61.760 61.760 60.160 1.601 RESID 123 (I): CB 40.972 40.972 40.668 0.304 RESID 123 (I): H 8.653 8.653 7.975 0.678 RESID 124 (S): N 122.827 122.827 121.464 1.363 RESID 124 (S): HA 4.651 4.651 4.504 0.147 RESID 124 (S): CA 59.320 59.320 58.674 0.646 RESID 124 (S): CB 64.823 64.823 64.966 -0.144 RESID 124 (S): H 9.281 9.281 8.943 0.338 RESID 125 (Y): N 121.148 121.148 118.619 2.529 RESID 125 (Y): HA 4.610 4.610 4.764 -0.154 RESID 125 (Y): CA 59.112 59.112 58.348 0.764 RESID 125 (Y): CB 42.865 42.865 41.775 1.090 RESID 125 (Y): H 7.947 7.947 7.944 0.003 RESID 126 (V): N 123.893 123.893 123.097 0.796 RESID 126 (V): HA 4.749 4.749 4.737 0.012 RESID 126 (V): CA 60.531 60.531 60.631 -0.100 RESID 126 (V): CB 35.693 35.693 35.709 -0.016 RESID 126 (V): H 7.443 7.443 7.170 0.273 RESID 127 (V): N 123.239 123.239 123.378 -0.139 RESID 127 (V): HA 4.454 4.454 4.382 0.072 RESID 127 (V): CA 61.115 61.115 60.057 1.058 RESID 127 (V): CB 35.840 35.840 36.587 -0.747 RESID 127 (V): H 8.917 8.917 8.705 0.212 RESID 128 (V): N 125.271 125.271 125.682 -0.411 RESID 128 (V): HA 4.261 4.261 4.387 -0.126 RESID 128 (V): CA 61.668 61.668 60.649 1.019 RESID 128 (V): CB 33.172 33.172 35.077 -1.905 RESID 128 (V): H 8.841 8.841 8.369 0.472 RESID 129 (M): N 125.802 125.802 123.977 1.825 RESID 129 (M): CB 32.578 32.578 32.890 -0.312 RESID 129 (M): H 8.705 8.705 8.898 -0.193 RESID 130 (P): HA 4.316 4.316 4.246 0.070 RESID 130 (P): CA 65.571 65.571 64.661 0.910 RESID 130 (P): CB 32.551 32.551 31.540 1.011 RESID 131 (K): HA 4.202 4.202 4.251 -0.049 RESID 131 (K): CA 58.686 58.686 57.785 0.901 RESID 132 (K): N 114.460 114.460 117.457 -2.997 RESID 132 (K): HA 4.503 4.503 4.557 -0.054 RESID 132 (K): CA 54.749 54.749 54.313 0.436 RESID 132 (K): H 7.347 7.347 7.786 -0.439 RESID 133 (R): N 116.946 116.946 118.457 -1.511 RESID 133 (R): HA 3.941 3.941 3.961 -0.020 RESID 133 (R): CA 57.509 57.509 57.043 0.466 RESID 133 (R): CB 27.806 27.806 28.432 -0.626 RESID 133 (R): H 8.089 8.089 7.866 0.223 RESID 134 (Q): N 113.755 113.755 114.940 -1.185 RESID 134 (Q): HA 5.410 5.410 5.071 0.339 RESID 134 (Q): CA 53.558 53.558 54.549 -0.991 RESID 134 (Q): CB 35.763 35.763 34.407 1.356 RESID 134 (Q): H 7.355 7.355 7.507 -0.152 RESID 135 (A): N 119.434 119.434 121.137 -1.703 RESID 135 (A): HA 5.095 5.095 5.040 0.054 RESID 135 (A): CA 51.360 51.360 50.624 0.736 RESID 135 (A): CB 24.882 24.882 22.802 2.079 RESID 135 (A): H 8.985 8.985 8.225 0.760 RESID 136 (L): N 119.835 119.835 119.065 0.770 RESID 136 (L): HA 5.473 5.473 5.492 -0.019 RESID 136 (L): CA 53.880 53.880 53.744 0.136 RESID 136 (L): CB 46.228 46.228 46.910 -0.682 RESID 136 (L): H 9.024 9.024 8.858 0.166 RESID 137 (V): N 121.279 121.279 120.515 0.764 RESID 137 (V): HA 4.418 4.418 4.693 -0.275 RESID 137 (V): CA 61.158 61.158 60.624 0.534 RESID 137 (V): CB 34.897 34.897 35.751 -0.854 RESID 137 (V): H 8.870 8.870 8.853 0.017 RESID 138 (E): N 129.089 129.089 126.321 2.768 RESID 138 (E): HA 5.008 5.008 5.175 -0.167 RESID 138 (E): CA 54.460 54.460 54.119 0.341 RESID 138 (E): CB 32.984 32.984 33.024 -0.040 RESID 138 (E): H 9.263 9.263 8.958 0.305 RESID 139 (F): N 129.049 129.049 126.076 2.973 RESID 139 (F): HA 4.613 4.613 4.676 -0.063 RESID 139 (F): CA 60.037 60.037 58.756 1.281 RESID 139 (F): CB 39.579 39.579 40.230 -0.651 RESID 139 (F): H 9.440 9.440 9.399 0.041 RESID 140 (E): N 119.820 119.820 121.360 -1.540 RESID 140 (E): HA 4.042 4.042 4.236 -0.194 RESID 140 (E): CA 59.264 59.264 58.070 1.194 RESID 140 (E): CB 30.871 30.871 30.772 0.099 RESID 140 (E): H 8.695 8.695 8.690 0.005 RESID 141 (D): N 115.192 115.192 116.974 -1.782 RESID 141 (D): HA 4.955 4.955 4.763 0.192 RESID 141 (D): CA 52.439 52.439 53.199 -0.760 RESID 141 (D): CB 45.696 45.696 43.910 1.786 RESID 141 (D): H 8.577 8.577 7.790 0.787 RESID 142 (V): N 122.159 122.159 122.791 -0.632 RESID 142 (V): HA 3.805 3.805 3.991 -0.186 RESID 142 (V): CA 64.988 64.988 64.217 0.771 RESID 142 (V): CB 32.146 32.146 32.282 -0.137 RESID 142 (V): H 8.570 8.570 8.602 -0.032 RESID 143 (L): N 121.632 121.632 120.455 1.177 RESID 143 (L): HA 4.016 4.016 4.321 -0.305 RESID 143 (L): CA 58.403 58.403 56.963 1.440 RESID 143 (L): CB 41.287 41.287 41.590 -0.303 RESID 143 (L): H 8.495 8.495 8.913 -0.418 RESID 144 (G): N 105.889 105.889 106.403 -0.514 RESID 144 (G): CA 47.195 47.195 46.715 0.480 RESID 144 (G): H 7.701 7.701 7.782 -0.081 RESID 145 (A): N 122.148 122.148 121.878 0.270 RESID 145 (A): HA 3.330 3.330 3.255 0.075 RESID 145 (A): CA 54.949 54.949 53.709 1.240 RESID 145 (A): CB 20.889 20.889 18.571 2.318 RESID 145 (A): H 6.226 6.226 7.198 -0.972 RESID 146 (C): N 116.215 116.215 116.872 -0.657 RESID 146 (C): HA 4.660 4.660 4.329 0.331 RESID 146 (C): CA 61.174 61.174 61.071 0.103 RESID 146 (C): CB 26.955 26.955 27.889 -0.934 RESID 146 (C): H 8.716 8.716 7.716 1.000 RESID 147 (N): N 118.561 118.561 118.830 -0.269 RESID 147 (N): HA 4.466 4.466 4.516 -0.050 RESID 147 (N): CA 55.710 55.710 55.035 0.675 RESID 147 (N): CB 37.575 37.575 38.380 -0.805 RESID 147 (N): H 8.351 8.351 7.889 0.462 RESID 148 (A): N 123.316 123.316 119.971 3.345 RESID 148 (A): HA 2.352 2.352 2.483 -0.131 RESID 148 (A): CA 54.906 54.906 53.708 1.198 RESID 148 (A): CB 18.140 18.140 18.747 -0.607 RESID 148 (A): H 7.462 7.462 6.970 0.492 RESID 149 (V): N 117.650 117.650 117.030 0.620 RESID 149 (V): HA 3.157 3.157 3.688 -0.531 RESID 149 (V): CA 67.158 67.158 64.411 2.747 RESID 149 (V): CB 31.433 31.433 30.741 0.692 RESID 149 (V): H 8.345 8.345 7.121 1.224 RESID 150 (N): N 117.987 117.987 118.620 -0.633 RESID 150 (N): HA 4.518 4.518 4.420 0.098 RESID 150 (N): CA 56.019 56.019 55.601 0.418 RESID 150 (N): CB 41.264 41.264 38.614 2.650 RESID 150 (N): H 8.855 8.855 7.620 1.235 RESID 151 (Y): N 122.624 122.624 118.748 3.876 RESID 151 (Y): HA 4.195 4.195 4.478 -0.283 RESID 151 (Y): CA 62.179 62.179 60.112 2.067 RESID 151 (Y): CB 39.295 39.295 39.416 -0.121 RESID 151 (Y): H 8.000 8.000 7.338 0.662 RESID 152 (A): N 120.330 120.330 120.957 -0.627 RESID 152 (A): HA 4.540 4.540 4.791 -0.251 RESID 152 (A): CA 52.702 52.702 53.207 -0.505 RESID 152 (A): CB 18.676 18.676 18.660 0.017 RESID 152 (A): H 8.070 8.070 7.355 0.715 RESID 153 (A): N 120.188 120.188 119.343 0.845 RESID 153 (A): HA 4.138 4.138 4.405 -0.267 RESID 153 (A): CA 55.003 55.003 53.401 1.602 RESID 153 (A): CB 18.465 18.465 19.341 -0.876 RESID 153 (A): H 7.500 7.500 7.797 -0.297 RESID 154 (D): N 113.070 113.070 117.090 -4.020 RESID 154 (D): HA 4.919 4.919 4.666 0.253 RESID 154 (D): CA 54.040 54.040 54.137 -0.097 RESID 154 (D): H 7.129 7.129 7.786 -0.657 RESID 155 (N): N 117.983 117.983 117.144 0.839 RESID 155 (N): HA 4.778 4.778 4.915 -0.137 RESID 155 (N): CA 52.150 52.150 52.305 -0.155 RESID 155 (N): CB 42.477 42.477 40.393 2.084 RESID 155 (N): H 7.713 7.713 7.745 -0.032 RESID 156 (Q): N 117.303 117.303 119.189 -1.886 RESID 156 (Q): HA 4.409 4.409 4.391 0.018 RESID 156 (Q): CA 55.410 55.410 55.792 -0.382 RESID 156 (Q): CB 30.636 30.636 30.144 0.492 RESID 156 (Q): H 8.176 8.176 8.558 -0.382 RESID 157 (I): N 125.455 125.455 122.471 2.984 RESID 157 (I): HA 4.413 4.413 4.637 -0.224 RESID 157 (I): CA 61.461 61.461 59.204 2.257 RESID 157 (I): CB 39.105 39.105 41.117 -2.012 RESID 157 (I): H 8.918 8.918 8.455 0.463 RESID 158 (Y): N 126.365 126.365 125.844 0.521 RESID 158 (Y): HA 4.683 4.683 4.819 -0.136 RESID 158 (Y): CA 57.241 57.241 58.892 -1.651 RESID 158 (Y): CB 40.645 40.645 39.859 0.786 RESID 158 (Y): H 8.733 8.733 8.786 -0.053 RESID 159 (I): N 121.220 121.220 119.448 1.772 RESID 159 (I): HA 4.255 4.255 4.337 -0.082 RESID 159 (I): CA 60.130 60.130 61.431 -1.301 RESID 159 (I): CB 38.977 38.977 40.647 -1.669 RESID 159 (I): H 8.852 8.852 8.204 0.648 RESID 160 (A): N 131.890 131.890 120.283 11.607 RESID 160 (A): HA 4.108 4.108 4.639 -0.531 RESID 160 (A): CA 53.085 53.085 51.945 1.140 RESID 160 (A): CB 17.504 17.504 20.005 -2.501 RESID 160 (A): H 9.677 9.677 7.801 1.876 RESID 161 (G): N 101.533 101.533 105.355 -3.822 RESID 161 (G): CA 45.469 45.469 44.973 0.496 RESID 161 (G): H 8.674 8.674 8.199 0.475 RESID 162 (H): N 120.337 120.337 118.177 2.160 RESID 162 (H): HA 5.189 5.189 5.107 0.082 RESID 162 (H): CA 53.969 53.969 53.773 0.196 RESID 162 (H): CB 32.597 32.597 31.143 1.454 RESID 162 (H): H 7.966 7.966 7.898 0.068 RESID 163 (P): HA 4.268 4.268 3.554 0.714 RESID 163 (P): CA 63.310 63.310 62.381 0.929 RESID 163 (P): CB 32.169 32.169 32.062 0.107 RESID 164 (A): N 124.745 124.745 121.795 2.950 RESID 164 (A): HA 4.592 4.592 4.280 0.312 RESID 164 (A): CA 50.294 50.294 51.039 -0.745 RESID 164 (A): CB 22.720 22.720 21.797 0.923 RESID 164 (A): H 8.036 8.036 8.040 -0.004 RESID 165 (F): N 118.002 118.002 115.809 2.193 RESID 165 (F): HA 4.960 4.960 4.935 0.025 RESID 165 (F): CA 57.221 57.221 57.252 -0.031 RESID 165 (F): CB 40.963 40.963 43.703 -2.740 RESID 165 (F): H 8.223 8.223 8.680 -0.457 RESID 166 (V): N 121.502 121.502 120.840 0.662 RESID 166 (V): HA 4.895 4.895 5.132 -0.237 RESID 166 (V): CA 60.829 60.829 60.903 -0.074 RESID 166 (V): CB 34.855 34.855 35.288 -0.433 RESID 166 (V): H 8.614 8.614 8.652 -0.038 RESID 167 (N): N 121.446 121.446 124.229 -2.783 RESID 167 (N): HA 4.777 4.777 4.820 -0.043 RESID 167 (N): CA 51.961 51.961 52.294 -0.333 RESID 167 (N): CB 42.575 42.575 42.203 0.372 RESID 167 (N): H 8.360 8.360 8.923 -0.563 RESID 168 (Y): N 120.459 120.459 120.877 -0.418 RESID 168 (Y): HA 4.743 4.743 4.928 -0.185 RESID 168 (Y): CA 60.088 60.088 55.306 4.782 RESID 168 (Y): CB 39.235 39.235 38.921 0.314 RESID 168 (Y): H 8.506 8.506 8.565 -0.059 RESID 169 (S): N 115.466 115.466 118.695 -3.229 RESID 169 (S): HA 4.791 4.791 4.606 0.185 RESID 169 (S): CA 56.439 56.439 58.342 -1.903 RESID 169 (S): CB 64.082 64.082 64.938 -0.856 RESID 169 (S): H 8.918 8.918 8.468 0.450 RESID 170 (T): HA 4.173 4.173 4.074 0.099 RESID 170 (T): CA 63.884 63.884 64.161 -0.277 RESID 170 (T): CB 69.038 69.038 68.143 0.895 RESID 171 (S): N 119.092 119.092 113.931 5.161 RESID 171 (S): HA 4.522 4.522 4.662 -0.140 RESID 171 (S): CA 58.398 58.398 56.988 1.410 RESID 171 (S): CB 64.162 64.162 64.340 -0.178 RESID 171 (S): H 8.663 8.663 7.558 1.105 RESID 172 (Q): N 121.211 121.211 119.071 2.140 RESID 172 (Q): HA 4.447 4.447 4.591 -0.144 RESID 172 (Q): CA 55.788 55.788 55.496 0.292 RESID 172 (Q): CB 29.287 29.287 30.245 -0.959 RESID 172 (Q): H 8.687 8.687 8.863 -0.176 RESID 173 (K): N 116.453 116.453 120.418 -3.965 RESID 173 (K): HA 4.131 4.131 4.666 -0.535 RESID 173 (K): CA 55.751 55.751 56.134 -0.383 RESID 173 (K): CB 35.581 35.581 34.945 0.636 RESID 173 (K): H 7.513 7.513 7.505 0.008 RESID 174 (I): N 124.969 124.969 125.981 -1.012 RESID 174 (I): HA 3.834 3.834 4.290 -0.456 RESID 174 (I): CA 63.040 63.040 61.102 1.938 RESID 174 (I): CB 38.760 38.760 39.513 -0.753 RESID 174 (I): H 8.701 8.701 8.846 -0.145 RESID 175 (S): N 124.113 124.113 118.668 5.445 RESID 175 (S): H 8.692 8.692 8.441 0.251 RESID 176 (R): N 125.524 125.524 122.435 3.089 RESID 176 (R): HA 4.702 4.702 4.009 0.693 RESID 176 (R): CA 53.538 53.538 56.087 -2.549 RESID 176 (R): CB 30.088 30.088 28.015 2.073 RESID 176 (R): H 8.379 8.379 8.836 -0.457 RESID 177 (P): HA 4.343 4.343 3.509 0.834 RESID 177 (P): CA 63.660 63.660 63.152 0.508 RESID 177 (P): CB 32.134 32.134 31.207 0.927 RESID 178 (G): N 109.773 109.773 105.925 3.848 RESID 178 (G): CA 45.400 45.400 44.705 0.695 RESID 178 (G): H 8.520 8.520 7.902 0.618 RESID 179 (D): N 120.705 120.705 121.119 -0.414 RESID 179 (D): HA 4.664 4.664 4.591 0.073 RESID 179 (D): CA 54.630 54.630 54.671 -0.041 RESID 179 (D): CB 41.275 41.275 41.684 -0.409 RESID 179 (D): H 8.113 8.113 7.468 0.645 RESID 180 (S): N 115.491 115.491 117.968 -2.477 RESID 180 (S): HA 4.510 4.510 4.598 -0.088 RESID 180 (S): CA 58.400 58.400 57.781 0.619 RESID 180 (S): CB 64.095 64.095 63.744 0.351 RESID 180 (S): H 8.278 8.278 8.390 -0.112 RESID 181 (D): N 122.472 122.472 122.375 0.097 RESID 181 (D): HA 4.690 4.690 4.629 0.061 RESID 181 (D): CA 54.614 54.614 55.254 -0.640 RESID 181 (D): CB 41.303 41.303 42.007 -0.704 RESID 181 (D): H 8.371 8.371 7.989 0.382 RESID 182 (D): N 121.277 121.277 122.093 -0.816 RESID 182 (D): HA 4.661 4.661 4.886 -0.225 RESID 182 (D): CA 54.668 54.668 53.632 1.036 RESID 182 (D): CB 41.275 41.275 43.065 -1.790 RESID 182 (D): H 8.323 8.323 8.049 0.274 RESID 183 (S): N 116.407 116.407 114.421 1.986 RESID 183 (S): HA 4.426 4.426 4.330 0.096 RESID 183 (S): CA 59.256 59.256 59.239 0.017 RESID 183 (S): CB 63.865 63.865 63.612 0.253 RESID 183 (S): H 8.321 8.321 8.277 0.044 RESID 184 (R): N 122.019 122.019 121.109 0.910 RESID 184 (R): HA 4.420 4.420 4.484 -0.064 RESID 184 (R): CA 56.430 56.430 55.441 0.989 RESID 184 (R): CB 30.629 30.629 32.453 -1.824 RESID 184 (R): H 8.161 8.161 7.661 0.500 RESID 185 (S): N 116.571 116.571 119.504 -2.933 RESID 185 (S): HA 4.527 4.527 4.803 -0.276 RESID 185 (S): CA 58.450 58.450 58.242 0.208 RESID 185 (S): CB 63.868 63.868 63.464 0.404 RESID 185 (S): H 8.243 8.243 8.504 -0.261 RESID 186 (V): N 120.922 120.922 121.952 -1.030 RESID 186 (V): HA 4.230 4.230 4.550 -0.320 RESID 186 (V): CA 62.440 62.440 61.344 1.096 RESID 186 (V): CB 32.801 32.801 34.254 -1.453 RESID 186 (V): H 8.082 8.082 8.134 -0.052 RESID 187 (N): N 122.174 122.174 119.498 2.676 RESID 187 (N): HA 4.864 4.864 5.028 -0.164 RESID 187 (N): CA 53.390 53.390 53.119 0.271 RESID 187 (N): CB 39.361 39.361 39.369 -0.008 RESID 187 (N): H 8.431 8.431 8.971 -0.540 N HA C CA CB H RESID 86 (N): 2.457 -0.078 ----- 0.988 -0.337 -0.043 RESID 87 (Y): 2.277 -0.042 ----- -1.674 -0.097 -0.428 RESID 88 (D): 4.744 -0.030 ----- 1.145 -1.105 0.577 RESID 89 (D): 1.001 0.158 ----- 0.396 -0.648 -0.331 RESID 90 (P): ----- 0.110 ----- -0.217 -0.057 ----- RESID 91 (H): 6.263 -0.050 ----- 0.533 -1.674 0.183 RESID 92 (K): -2.434 -0.091 ----- -0.407 -0.042 -0.875 RESID 93 (T): 5.910 -0.101 ----- 0.978 1.710 -0.088 RESID 94 (P): ----- -0.048 ----- -0.700 0.307 ----- RESID 95 (A): 1.331 -0.710 ----- 0.026 1.612 -0.021 RESID 96 (S): 1.004 0.478 ----- -3.302 3.039 -1.310 RESID 97 (P): ----- 0.167 ----- 0.735 0.191 ----- RESID 98 (V): 3.157 -0.098 ----- 0.485 -2.694 0.894 RESID 99 (V): 1.881 0.205 ----- 0.052 -1.524 0.442 RESID 100 (H): 2.394 -0.050 ----- 0.767 0.951 0.638 RESID 101 (I): 1.869 0.354 ----- -0.791 -0.972 0.700 RESID 102 (R): 1.137 0.337 ----- -0.165 0.152 -0.088 RESID 103 (G): 0.115 ----- ----- 0.666 ----- 0.314 RESID 104 (L): -2.903 0.010 ----- -0.258 0.456 0.125 RESID 105 (I): -0.479 0.610 ----- -4.114 1.554 -0.778 RESID 106 (D): 3.897 -0.168 ----- 1.461 -1.222 -0.023 RESID 107 (G): 1.247 ----- ----- 0.372 ----- 0.807 RESID 108 (V): -1.020 0.152 ----- 0.354 -0.336 -0.817 RESID 109 (V): -4.260 0.335 ----- -0.517 2.155 0.906 RESID 110 (E): -0.293 -0.317 ----- 2.675 -0.592 0.578 RESID 111 (A): 0.183 -0.124 ----- 1.693 0.284 0.510 RESID 112 (D): -3.153 -0.228 ----- 1.550 0.032 -0.221 RESID 113 (L): 0.079 -0.152 ----- 0.092 -1.126 -0.081 RESID 114 (V): 1.496 -0.243 ----- 1.237 0.100 0.550 RESID 115 (E): -2.177 -0.171 ----- 1.004 0.363 -0.185 RESID 116 (A): -3.230 0.008 ----- 0.915 1.254 -0.401 RESID 117 (L): -3.049 0.301 ----- 0.594 0.053 0.272 RESID 118 (Q): -0.309 0.351 ----- 0.409 -1.650 1.010 RESID 119 (E): -0.325 -0.059 ----- 0.517 -0.118 0.135 RESID 120 (F): 1.862 -0.068 ----- 1.345 -2.182 0.305 RESID 121 (G): 2.707 ----- ----- 0.061 ----- 0.050 RESID 122 (P): ----- -0.095 ----- 0.112 -0.554 ----- RESID 123 (I): 2.427 0.024 ----- 1.601 0.304 0.678 RESID 124 (S): 1.363 0.147 ----- 0.646 -0.144 0.338 RESID 125 (Y): 2.529 -0.154 ----- 0.764 1.090 0.003 RESID 126 (V): 0.796 0.012 ----- -0.100 -0.016 0.273 RESID 127 (V): -0.139 0.072 ----- 1.058 -0.747 0.212 RESID 128 (V): -0.411 -0.126 ----- 1.019 -1.905 0.472 RESID 129 (M): 1.825 ----- ----- ----- -0.312 -0.193 RESID 130 (P): ----- 0.070 ----- 0.910 1.011 ----- RESID 131 (K): ----- -0.049 ----- 0.901 ----- ----- RESID 132 (K): -2.997 -0.054 ----- 0.436 ----- -0.439 RESID 133 (R): -1.511 -0.020 ----- 0.466 -0.626 0.223 RESID 134 (Q): -1.185 0.339 ----- -0.991 1.356 -0.152 RESID 135 (A): -1.703 0.054 ----- 0.736 2.079 0.760 RESID 136 (L): 0.770 -0.019 ----- 0.136 -0.682 0.166 RESID 137 (V): 0.764 -0.275 ----- 0.534 -0.854 0.017 RESID 138 (E): 2.768 -0.167 ----- 0.341 -0.040 0.305 RESID 139 (F): 2.973 -0.063 ----- 1.281 -0.651 0.041 RESID 140 (E): -1.540 -0.194 ----- 1.194 0.099 0.005 RESID 141 (D): -1.782 0.192 ----- -0.760 1.786 0.787 RESID 142 (V): -0.632 -0.186 ----- 0.771 -0.137 -0.032 RESID 143 (L): 1.177 -0.305 ----- 1.440 -0.303 -0.418 RESID 144 (G): -0.514 ----- ----- 0.480 ----- -0.081 RESID 145 (A): 0.270 0.075 ----- 1.240 2.318 -0.972 RESID 146 (C): -0.657 0.331 ----- 0.103 -0.934 1.000 RESID 147 (N): -0.269 -0.050 ----- 0.675 -0.805 0.462 RESID 148 (A): 3.345 -0.131 ----- 1.198 -0.607 0.492 RESID 149 (V): 0.620 -0.531 ----- 2.747 0.692 1.224 RESID 150 (N): -0.633 0.098 ----- 0.418 2.650 1.235 RESID 151 (Y): 3.876 -0.283 ----- 2.067 -0.121 0.662 RESID 152 (A): -0.627 -0.251 ----- -0.505 0.017 0.715 RESID 153 (A): 0.845 -0.267 ----- 1.602 -0.876 -0.297 RESID 154 (D): -4.020 0.253 ----- -0.097 ----- -0.657 RESID 155 (N): 0.839 -0.137 ----- -0.155 2.084 -0.032 RESID 156 (Q): -1.886 0.018 ----- -0.382 0.492 -0.382 RESID 157 (I): 2.984 -0.224 ----- 2.257 -2.012 0.463 RESID 158 (Y): 0.521 -0.136 ----- -1.651 0.786 -0.053 RESID 159 (I): 1.772 -0.082 ----- -1.301 -1.669 0.648 RESID 160 (A): 11.607 -0.531 ----- 1.140 -2.501 1.876 RESID 161 (G): -3.822 ----- ----- 0.496 ----- 0.475 RESID 162 (H): 2.160 0.082 ----- 0.196 1.454 0.068 RESID 163 (P): ----- 0.714 ----- 0.929 0.107 ----- RESID 164 (A): 2.950 0.312 ----- -0.745 0.923 -0.004 RESID 165 (F): 2.193 0.025 ----- -0.031 -2.740 -0.457 RESID 166 (V): 0.662 -0.237 ----- -0.074 -0.433 -0.038 RESID 167 (N): -2.783 -0.043 ----- -0.333 0.372 -0.563 RESID 168 (Y): -0.418 -0.185 ----- 4.782 0.314 -0.059 RESID 169 (S): -3.229 0.185 ----- -1.903 -0.856 0.450 RESID 170 (T): ----- 0.099 ----- -0.277 0.895 ----- RESID 171 (S): 5.161 -0.140 ----- 1.410 -0.178 1.105 RESID 172 (Q): 2.140 -0.144 ----- 0.292 -0.959 -0.176 RESID 173 (K): -3.965 -0.535 ----- -0.383 0.636 0.008 RESID 174 (I): -1.012 -0.456 ----- 1.938 -0.753 -0.145 RESID 175 (S): 5.445 ----- ----- ----- ----- 0.251 RESID 176 (R): 3.089 0.693 ----- -2.549 2.073 -0.457 RESID 177 (P): ----- 0.834 ----- 0.508 0.927 ----- RESID 178 (G): 3.848 ----- ----- 0.695 ----- 0.618 RESID 179 (D): -0.414 0.073 ----- -0.041 -0.409 0.645 RESID 180 (S): -2.477 -0.088 ----- 0.619 0.351 -0.112 RESID 181 (D): 0.097 0.061 ----- -0.640 -0.704 0.382 RESID 182 (D): -0.816 -0.225 ----- 1.036 -1.790 0.274 RESID 183 (S): 1.986 0.096 ----- 0.017 0.253 0.044 RESID 184 (R): 0.910 -0.064 ----- 0.989 -1.824 0.500 RESID 185 (S): -2.933 -0.276 ----- 0.208 0.404 -0.261 RESID 186 (V): -1.030 -0.320 ----- 1.096 -1.453 -0.052 RESID 187 (N): 2.676 -0.164 ----- 0.271 -0.008 -0.540 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 93 Average Difference: -0.617 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 107 Average Difference: 0.003 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 101 Average Difference: -0.407 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 93 Average Difference: 0.015 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 93 Average Difference: -0.157 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.442 -0.112 RESID 85 (E): CA 56.443 56.443 55.776 0.667 RESID 85 (E): CB 36.172 36.172 32.209 3.963 RESID 86 (N): N 119.520 119.520 117.277 2.243 RESID 86 (N): HA 4.698 4.698 4.134 0.564 RESID 86 (N): CA 53.187 53.187 53.580 -0.393 RESID 86 (N): CB 39.214 39.214 38.457 0.757 RESID 86 (N): H 8.492 8.492 8.427 0.065 RESID 87 (Y): N 121.070 121.070 117.574 3.496 RESID 87 (Y): HA 4.577 4.577 4.518 0.059 RESID 87 (Y): CA 57.914 57.914 58.593 -0.679 RESID 87 (Y): CB 38.717 38.717 38.944 -0.227 RESID 87 (Y): H 8.173 8.173 8.383 -0.210 RESID 88 (D): N 121.903 121.903 117.959 3.944 RESID 88 (D): HA 4.590 4.590 4.665 -0.075 RESID 88 (D): CA 54.121 54.121 52.840 1.281 RESID 88 (D): CB 41.463 41.463 42.764 -1.301 RESID 88 (D): H 8.205 8.205 7.501 0.704 RESID 89 (D): N 121.760 121.760 122.061 -0.301 RESID 89 (D): HA 4.835 4.835 4.614 0.221 RESID 89 (D): CA 52.104 52.104 53.616 -1.512 RESID 89 (D): CB 41.814 41.814 40.960 0.854 RESID 89 (D): H 8.035 8.035 8.408 -0.373 RESID 90 (P): HA 4.448 4.448 4.312 0.136 RESID 90 (P): CA 63.833 63.833 64.159 -0.326 RESID 90 (P): CB 32.184 32.184 32.227 -0.043 RESID 91 (H): N 117.637 117.637 111.410 6.227 RESID 91 (H): HA 4.682 4.682 4.795 -0.113 RESID 91 (H): CA 56.221 56.221 55.574 0.647 RESID 91 (H): CB 29.264 29.264 30.294 -1.030 RESID 91 (H): H 8.467 8.467 7.761 0.706 RESID 92 (K): N 121.067 121.067 122.640 -1.573 RESID 92 (K): HA 4.418 4.418 4.589 -0.171 RESID 92 (K): CA 56.110 56.110 56.157 -0.047 RESID 92 (K): CB 33.133 33.133 33.782 -0.649 RESID 92 (K): H 7.923 7.923 8.048 -0.125 RESID 93 (T): N 119.990 119.990 112.594 7.396 RESID 93 (T): HA 4.541 4.541 4.572 -0.031 RESID 93 (T): CA 60.550 60.550 59.368 1.182 RESID 93 (T): CB 70.341 70.341 70.458 -0.117 RESID 93 (T): H 8.105 8.105 8.230 -0.125 RESID 94 (P): HA 4.284 4.284 4.337 -0.053 RESID 94 (P): CA 62.477 62.477 63.238 -0.761 RESID 94 (P): CB 32.245 32.245 31.733 0.512 RESID 95 (A): N 121.588 121.588 121.018 0.570 RESID 95 (A): HA 1.942 1.942 3.320 -1.378 RESID 95 (A): CA 52.176 52.176 52.339 -0.163 RESID 95 (A): CB 19.077 19.077 16.956 2.122 RESID 95 (A): H 7.689 7.689 7.662 0.027 RESID 96 (S): N 115.382 115.382 114.217 1.165 RESID 96 (S): HA 4.972 4.972 4.565 0.407 RESID 96 (S): CA 53.248 53.248 56.727 -3.479 RESID 96 (S): CB 67.028 67.028 63.957 3.071 RESID 96 (S): H 6.513 6.513 8.070 -1.557 RESID 97 (P): HA 4.618 4.618 4.580 0.038 RESID 97 (P): CA 64.555 64.555 63.793 0.762 RESID 97 (P): CB 32.140 32.140 31.875 0.265 RESID 98 (V): N 119.140 119.140 119.142 -0.002 RESID 98 (V): HA 5.052 5.052 5.258 -0.206 RESID 98 (V): CA 60.937 60.937 61.072 -0.135 RESID 98 (V): CB 31.783 31.783 35.078 -3.295 RESID 98 (V): H 8.573 8.573 7.661 0.912 RESID 99 (V): N 120.615 120.615 119.417 1.198 RESID 99 (V): HA 4.972 4.972 4.879 0.093 RESID 99 (V): CA 59.440 59.440 59.859 -0.419 RESID 99 (V): CB 33.979 33.979 35.426 -1.448 RESID 99 (V): H 9.500 9.500 9.023 0.477 RESID 100 (H): N 125.469 125.469 124.158 1.311 RESID 100 (H): HA 5.324 5.324 5.200 0.124 RESID 100 (H): CA 54.340 54.340 54.114 0.226 RESID 100 (H): CB 34.115 34.115 32.619 1.496 RESID 100 (H): H 9.477 9.477 9.066 0.411 RESID 101 (I): N 128.404 128.404 125.737 2.667 RESID 101 (I): HA 5.213 5.213 4.790 0.423 RESID 101 (I): CA 59.309 59.309 59.939 -0.630 RESID 101 (I): CB 38.955 38.955 40.438 -1.483 RESID 101 (I): H 9.384 9.384 8.624 0.760 RESID 102 (R): N 123.920 123.920 122.660 1.260 RESID 102 (R): HA 5.130 5.130 4.779 0.351 RESID 102 (R): CA 54.218 54.218 54.407 -0.189 RESID 102 (R): CB 34.282 34.282 34.165 0.117 RESID 102 (R): H 8.972 8.972 9.000 -0.028 RESID 103 (G): N 108.133 108.133 107.811 0.322 RESID 103 (G): CA 45.876 45.876 45.217 0.659 RESID 103 (G): H 9.082 9.082 8.692 0.390 RESID 104 (L): N 116.963 116.963 119.800 -2.837 RESID 104 (L): HA 4.256 4.256 4.245 0.011 RESID 104 (L): CA 54.576 54.576 54.876 -0.300 RESID 104 (L): CB 42.832 42.832 42.343 0.489 RESID 104 (L): H 7.352 7.352 7.233 0.119 RESID 105 (I): N 115.391 115.391 115.671 -0.280 RESID 105 (I): HA 4.291 4.291 3.694 0.597 RESID 105 (I): CA 60.060 60.060 64.093 -4.033 RESID 105 (I): CB 39.592 39.592 38.106 1.486 RESID 105 (I): H 7.619 7.619 8.380 -0.761 RESID 106 (D): N 119.972 119.972 115.921 4.051 RESID 106 (D): HA 4.430 4.430 4.605 -0.175 RESID 106 (D): CA 55.770 55.770 54.198 1.572 RESID 106 (D): CB 41.147 41.147 42.595 -1.448 RESID 106 (D): H 7.998 7.998 7.962 0.036 RESID 107 (G): N 109.601 109.601 108.554 1.047 RESID 107 (G): CA 45.444 45.444 44.945 0.499 RESID 107 (G): H 8.524 8.524 7.661 0.863 RESID 108 (V): N 120.038 120.038 118.018 2.020 RESID 108 (V): HA 4.072 4.072 3.916 0.156 RESID 108 (V): CA 63.360 63.360 62.343 1.017 RESID 108 (V): CB 32.128 32.128 32.521 -0.393 RESID 108 (V): H 7.024 7.024 7.710 -0.686 RESID 109 (V): N 119.135 119.135 122.420 -3.285 RESID 109 (V): HA 4.799 4.799 4.122 0.677 RESID 109 (V): CA 59.127 59.127 61.789 -2.662 RESID 109 (V): CB 35.660 35.660 32.724 2.936 RESID 109 (V): H 8.880 8.880 8.626 0.254 RESID 110 (E): N 122.627 122.627 126.026 -3.399 RESID 110 (E): HA 3.607 3.607 3.897 -0.290 RESID 110 (E): CA 61.975 61.975 59.497 2.478 RESID 110 (E): CB 28.929 28.929 29.697 -0.768 RESID 110 (E): H 9.603 9.603 8.961 0.642 RESID 111 (A): N 118.291 118.291 118.249 0.042 RESID 111 (A): HA 4.072 4.072 4.163 -0.091 RESID 111 (A): CA 55.422 55.422 53.809 1.613 RESID 111 (A): CB 18.647 18.647 18.438 0.209 RESID 111 (A): H 8.604 8.604 8.131 0.473 RESID 112 (D): N 115.647 115.647 119.471 -3.824 RESID 112 (D): HA 4.476 4.476 4.528 -0.052 RESID 112 (D): CA 57.490 57.490 56.666 0.824 RESID 112 (D): CB 42.002 42.002 41.131 0.871 RESID 112 (D): H 7.612 7.612 8.002 -0.390 RESID 113 (L): N 120.848 120.848 119.823 1.025 RESID 113 (L): HA 3.996 3.996 4.199 -0.203 RESID 113 (L): CA 57.822 57.822 57.343 0.479 RESID 113 (L): CB 41.117 41.117 41.997 -0.880 RESID 113 (L): H 7.319 7.319 7.542 -0.223 RESID 114 (V): N 118.911 118.911 118.054 0.857 RESID 114 (V): HA 3.368 3.368 3.560 -0.192 RESID 114 (V): CA 66.945 66.945 65.591 1.354 RESID 114 (V): CB 31.915 31.915 31.721 0.194 RESID 114 (V): H 7.856 7.856 7.421 0.435 RESID 115 (E): N 117.004 117.004 119.414 -2.410 RESID 115 (E): HA 3.976 3.976 4.159 -0.183 RESID 115 (E): CA 59.362 59.362 58.328 1.034 RESID 115 (E): CB 29.691 29.691 29.412 0.279 RESID 115 (E): H 8.067 8.067 7.806 0.261 RESID 116 (A): N 116.819 116.819 120.053 -3.234 RESID 116 (A): HA 4.478 4.478 4.448 0.030 RESID 116 (A): CA 54.046 54.046 53.184 0.862 RESID 116 (A): CB 21.467 21.467 20.087 1.380 RESID 116 (A): H 7.115 7.115 7.509 -0.394 RESID 117 (L): N 114.158 114.158 117.027 -2.869 RESID 117 (L): HA 5.046 5.046 4.725 0.321 RESID 117 (L): CA 55.269 55.269 54.650 0.619 RESID 117 (L): CB 43.448 43.448 43.377 0.071 RESID 117 (L): H 7.827 7.827 7.584 0.243 RESID 118 (Q): N 118.824 118.824 119.159 -0.335 RESID 118 (Q): HA 4.682 4.682 4.335 0.347 RESID 118 (Q): CA 57.942 57.942 57.531 0.411 RESID 118 (Q): CB 26.773 26.773 28.366 -1.593 RESID 118 (Q): H 8.506 8.506 7.486 1.020 RESID 119 (E): N 117.865 117.865 118.171 -0.306 RESID 119 (E): HA 3.995 3.995 4.037 -0.042 RESID 119 (E): CA 57.622 57.622 57.060 0.562 RESID 119 (E): CB 29.050 29.050 29.133 -0.083 RESID 119 (E): H 7.928 7.928 7.765 0.163 RESID 120 (F): N 118.581 118.581 116.536 2.045 RESID 120 (F): HA 4.529 4.529 4.617 -0.088 RESID 120 (F): CA 59.579 59.579 57.985 1.594 RESID 120 (F): CB 38.359 38.359 40.343 -1.984 RESID 120 (F): H 7.791 7.791 7.507 0.284 RESID 121 (G): N 107.714 107.714 104.998 2.716 RESID 121 (G): CA 44.976 44.976 44.812 0.164 RESID 121 (G): H 7.475 7.475 7.313 0.162 RESID 122 (P): HA 4.595 4.595 4.708 -0.113 RESID 122 (P): CA 63.244 63.244 63.060 0.184 RESID 122 (P): CB 32.142 32.142 32.729 -0.587 RESID 123 (I): N 125.208 125.208 122.771 2.437 RESID 123 (I): HA 3.971 3.971 3.954 0.017 RESID 123 (I): CA 61.760 61.760 60.148 1.611 RESID 123 (I): CB 40.972 40.972 40.824 0.148 RESID 123 (I): H 8.653 8.653 7.995 0.658 RESID 124 (S): N 122.827 122.827 121.320 1.507 RESID 124 (S): HA 4.651 4.651 4.505 0.146 RESID 124 (S): CA 59.320 59.320 58.616 0.704 RESID 124 (S): CB 64.823 64.823 64.981 -0.159 RESID 124 (S): H 9.281 9.281 8.907 0.374 RESID 125 (Y): N 121.148 121.148 117.979 3.169 RESID 125 (Y): HA 4.610 4.610 4.711 -0.101 RESID 125 (Y): CA 59.112 59.112 58.447 0.665 RESID 125 (Y): CB 42.865 42.865 41.751 1.114 RESID 125 (Y): H 7.947 7.947 7.847 0.100 RESID 126 (V): N 123.893 123.893 122.653 1.240 RESID 126 (V): HA 4.749 4.749 4.770 -0.021 RESID 126 (V): CA 60.531 60.531 60.462 0.068 RESID 126 (V): CB 35.693 35.693 35.766 -0.073 RESID 126 (V): H 7.443 7.443 7.233 0.210 RESID 127 (V): N 123.239 123.239 122.427 0.812 RESID 127 (V): HA 4.454 4.454 4.428 0.026 RESID 127 (V): CA 61.115 61.115 60.035 1.081 RESID 127 (V): CB 35.840 35.840 36.370 -0.530 RESID 127 (V): H 8.917 8.917 8.919 -0.002 RESID 128 (V): N 125.271 125.271 126.455 -1.184 RESID 128 (V): HA 4.261 4.261 4.344 -0.083 RESID 128 (V): CA 61.668 61.668 61.306 0.361 RESID 128 (V): CB 33.172 33.172 35.272 -2.100 RESID 128 (V): H 8.841 8.841 8.395 0.446 RESID 129 (M): N 125.802 125.802 123.653 2.149 RESID 129 (M): CB 32.578 32.578 34.491 -1.913 RESID 129 (M): H 8.705 8.705 9.011 -0.306 RESID 130 (P): HA 4.316 4.316 4.326 -0.010 RESID 130 (P): CA 65.571 65.571 64.548 1.023 RESID 130 (P): CB 32.551 32.551 31.934 0.617 RESID 131 (K): HA 4.202 4.202 4.230 -0.028 RESID 131 (K): CA 58.686 58.686 57.531 1.155 RESID 132 (K): N 114.460 114.460 117.489 -3.029 RESID 132 (K): HA 4.503 4.503 4.472 0.031 RESID 132 (K): CA 54.749 54.749 55.237 -0.488 RESID 132 (K): H 7.347 7.347 7.679 -0.332 RESID 133 (R): N 116.946 116.946 118.480 -1.534 RESID 133 (R): HA 3.941 3.941 3.946 -0.005 RESID 133 (R): CA 57.509 57.509 57.168 0.341 RESID 133 (R): CB 27.806 27.806 28.415 -0.609 RESID 133 (R): H 8.089 8.089 8.023 0.066 RESID 134 (Q): N 113.755 113.755 114.913 -1.158 RESID 134 (Q): HA 5.410 5.410 4.990 0.420 RESID 134 (Q): CA 53.558 53.558 54.639 -1.081 RESID 134 (Q): CB 35.763 35.763 34.499 1.264 RESID 134 (Q): H 7.355 7.355 7.681 -0.326 RESID 135 (A): N 119.434 119.434 120.566 -1.132 RESID 135 (A): HA 5.095 5.095 5.300 -0.205 RESID 135 (A): CA 51.360 51.360 51.008 0.352 RESID 135 (A): CB 24.882 24.882 22.548 2.334 RESID 135 (A): H 8.985 8.985 8.299 0.686 RESID 136 (L): N 119.835 119.835 120.190 -0.355 RESID 136 (L): HA 5.473 5.473 5.381 0.092 RESID 136 (L): CA 53.880 53.880 54.070 -0.190 RESID 136 (L): CB 46.228 46.228 47.517 -1.289 RESID 136 (L): H 9.024 9.024 8.692 0.332 RESID 137 (V): N 121.279 121.279 123.338 -2.059 RESID 137 (V): HA 4.418 4.418 4.675 -0.257 RESID 137 (V): CA 61.158 61.158 61.082 0.076 RESID 137 (V): CB 34.897 34.897 36.447 -1.550 RESID 137 (V): H 8.870 8.870 8.945 -0.075 RESID 138 (E): N 129.089 129.089 124.794 4.295 RESID 138 (E): HA 5.008 5.008 5.258 -0.250 RESID 138 (E): CA 54.460 54.460 54.192 0.268 RESID 138 (E): CB 32.984 32.984 33.206 -0.222 RESID 138 (E): H 9.263 9.263 8.868 0.395 RESID 139 (F): N 129.049 129.049 125.966 3.083 RESID 139 (F): HA 4.613 4.613 4.687 -0.074 RESID 139 (F): CA 60.037 60.037 58.622 1.415 RESID 139 (F): CB 39.579 39.579 40.290 -0.711 RESID 139 (F): H 9.440 9.440 9.461 -0.021 RESID 140 (E): N 119.820 119.820 121.635 -1.815 RESID 140 (E): HA 4.042 4.042 4.227 -0.185 RESID 140 (E): CA 59.264 59.264 58.018 1.246 RESID 140 (E): CB 30.871 30.871 30.697 0.174 RESID 140 (E): H 8.695 8.695 8.727 -0.032 RESID 141 (D): N 115.192 115.192 116.047 -0.855 RESID 141 (D): HA 4.955 4.955 4.736 0.219 RESID 141 (D): CA 52.439 52.439 53.363 -0.924 RESID 141 (D): CB 45.696 45.696 43.539 2.157 RESID 141 (D): H 8.577 8.577 7.763 0.814 RESID 142 (V): N 122.159 122.159 124.479 -2.320 RESID 142 (V): HA 3.805 3.805 4.002 -0.197 RESID 142 (V): CA 64.988 64.988 64.220 0.768 RESID 142 (V): CB 32.146 32.146 32.248 -0.102 RESID 142 (V): H 8.570 8.570 8.667 -0.097 RESID 143 (L): N 121.632 121.632 120.379 1.253 RESID 143 (L): HA 4.016 4.016 4.334 -0.318 RESID 143 (L): CA 58.403 58.403 56.653 1.750 RESID 143 (L): CB 41.287 41.287 41.622 -0.335 RESID 143 (L): H 8.495 8.495 8.813 -0.318 RESID 144 (G): N 105.889 105.889 106.549 -0.660 RESID 144 (G): CA 47.195 47.195 46.618 0.577 RESID 144 (G): H 7.701 7.701 7.720 -0.019 RESID 145 (A): N 122.148 122.148 121.683 0.465 RESID 145 (A): HA 3.330 3.330 3.298 0.032 RESID 145 (A): CA 54.949 54.949 53.647 1.302 RESID 145 (A): CB 20.889 20.889 18.714 2.175 RESID 145 (A): H 6.226 6.226 7.285 -1.059 RESID 146 (C): N 116.215 116.215 115.665 0.550 RESID 146 (C): HA 4.660 4.660 4.571 0.089 RESID 146 (C): CA 61.174 61.174 60.136 1.038 RESID 146 (C): CB 26.955 26.955 27.837 -0.882 RESID 146 (C): H 8.716 8.716 7.748 0.968 RESID 147 (N): N 118.561 118.561 117.123 1.438 RESID 147 (N): HA 4.466 4.466 4.572 -0.106 RESID 147 (N): CA 55.710 55.710 53.839 1.871 RESID 147 (N): CB 37.575 37.575 38.706 -1.131 RESID 147 (N): H 8.351 8.351 7.423 0.928 RESID 148 (A): N 123.316 123.316 121.104 2.212 RESID 148 (A): HA 2.352 2.352 2.693 -0.341 RESID 148 (A): CA 54.906 54.906 53.529 1.377 RESID 148 (A): CB 18.140 18.140 18.824 -0.684 RESID 148 (A): H 7.462 7.462 6.852 0.610 RESID 149 (V): N 117.650 117.650 117.070 0.580 RESID 149 (V): HA 3.157 3.157 3.681 -0.524 RESID 149 (V): CA 67.158 67.158 63.970 3.188 RESID 149 (V): CB 31.433 31.433 31.079 0.354 RESID 149 (V): H 8.345 8.345 7.146 1.198 RESID 150 (N): N 117.987 117.987 116.725 1.262 RESID 150 (N): HA 4.518 4.518 4.512 0.006 RESID 150 (N): CA 56.019 56.019 54.758 1.261 RESID 150 (N): CB 41.264 41.264 38.149 3.115 RESID 150 (N): H 8.855 8.855 8.066 0.789 RESID 151 (Y): N 122.624 122.624 118.153 4.471 RESID 151 (Y): HA 4.195 4.195 4.582 -0.387 RESID 151 (Y): CA 62.179 62.179 59.679 2.500 RESID 151 (Y): CB 39.295 39.295 40.269 -0.974 RESID 151 (Y): H 8.000 8.000 7.375 0.625 RESID 152 (A): N 120.330 120.330 121.765 -1.435 RESID 152 (A): HA 4.540 4.540 4.871 -0.331 RESID 152 (A): CA 52.702 52.702 53.069 -0.367 RESID 152 (A): CB 18.676 18.676 18.745 -0.069 RESID 152 (A): H 8.070 8.070 7.431 0.639 RESID 153 (A): N 120.188 120.188 118.973 1.215 RESID 153 (A): HA 4.138 4.138 4.305 -0.167 RESID 153 (A): CA 55.003 55.003 53.068 1.935 RESID 153 (A): CB 18.465 18.465 19.179 -0.714 RESID 153 (A): H 7.500 7.500 7.636 -0.136 RESID 154 (D): N 113.070 113.070 116.731 -3.661 RESID 154 (D): HA 4.919 4.919 4.676 0.243 RESID 154 (D): CA 54.040 54.040 54.247 -0.207 RESID 154 (D): H 7.129 7.129 7.790 -0.661 RESID 155 (N): N 117.983 117.983 117.141 0.842 RESID 155 (N): HA 4.778 4.778 4.900 -0.122 RESID 155 (N): CA 52.150 52.150 52.626 -0.476 RESID 155 (N): CB 42.477 42.477 40.196 2.281 RESID 155 (N): H 7.713 7.713 7.681 0.032 RESID 156 (Q): N 117.303 117.303 119.889 -2.586 RESID 156 (Q): HA 4.409 4.409 4.345 0.064 RESID 156 (Q): CA 55.410 55.410 55.928 -0.518 RESID 156 (Q): CB 30.636 30.636 29.760 0.876 RESID 156 (Q): H 8.176 8.176 8.562 -0.386 RESID 157 (I): N 125.455 125.455 122.346 3.109 RESID 157 (I): HA 4.413 4.413 4.622 -0.209 RESID 157 (I): CA 61.461 61.461 59.256 2.205 RESID 157 (I): CB 39.105 39.105 41.178 -2.073 RESID 157 (I): H 8.918 8.918 8.441 0.477 RESID 158 (Y): N 126.365 126.365 125.920 0.445 RESID 158 (Y): HA 4.683 4.683 4.871 -0.188 RESID 158 (Y): CA 57.241 57.241 58.947 -1.706 RESID 158 (Y): CB 40.645 40.645 39.948 0.697 RESID 158 (Y): H 8.733 8.733 8.835 -0.102 RESID 159 (I): N 121.220 121.220 120.279 0.941 RESID 159 (I): HA 4.255 4.255 4.301 -0.046 RESID 159 (I): CA 60.130 60.130 61.151 -1.021 RESID 159 (I): CB 38.977 38.977 40.793 -1.816 RESID 159 (I): H 8.852 8.852 7.946 0.906 RESID 160 (A): N 131.890 131.890 120.202 11.688 RESID 160 (A): HA 4.108 4.108 4.636 -0.528 RESID 160 (A): CA 53.085 53.085 51.930 1.155 RESID 160 (A): CB 17.504 17.504 20.032 -2.528 RESID 160 (A): H 9.677 9.677 7.825 1.852 RESID 161 (G): N 101.533 101.533 105.321 -3.788 RESID 161 (G): CA 45.469 45.469 44.950 0.519 RESID 161 (G): H 8.674 8.674 8.191 0.483 RESID 162 (H): N 120.337 120.337 118.151 2.186 RESID 162 (H): HA 5.189 5.189 5.110 0.079 RESID 162 (H): CA 53.969 53.969 53.780 0.189 RESID 162 (H): CB 32.597 32.597 31.114 1.483 RESID 162 (H): H 7.966 7.966 7.896 0.070 RESID 163 (P): HA 4.268 4.268 3.559 0.709 RESID 163 (P): CA 63.310 63.310 62.424 0.886 RESID 163 (P): CB 32.169 32.169 32.057 0.112 RESID 164 (A): N 124.745 124.745 121.985 2.760 RESID 164 (A): HA 4.592 4.592 4.293 0.299 RESID 164 (A): CA 50.294 50.294 50.952 -0.658 RESID 164 (A): CB 22.720 22.720 21.846 0.874 RESID 164 (A): H 8.036 8.036 8.036 0.000 RESID 165 (F): N 118.002 118.002 115.684 2.318 RESID 165 (F): HA 4.960 4.960 4.936 0.024 RESID 165 (F): CA 57.221 57.221 57.277 -0.056 RESID 165 (F): CB 40.963 40.963 43.654 -2.691 RESID 165 (F): H 8.223 8.223 8.779 -0.556 RESID 166 (V): N 121.502 121.502 120.475 1.027 RESID 166 (V): HA 4.895 4.895 5.130 -0.235 RESID 166 (V): CA 60.829 60.829 60.263 0.566 RESID 166 (V): CB 34.855 34.855 35.414 -0.559 RESID 166 (V): H 8.614 8.614 8.651 -0.037 RESID 167 (N): N 121.446 121.446 122.562 -1.116 RESID 167 (N): HA 4.777 4.777 4.787 -0.010 RESID 167 (N): CA 51.961 51.961 51.428 0.533 RESID 167 (N): CB 42.575 42.575 40.994 1.581 RESID 167 (N): H 8.360 8.360 8.912 -0.552 RESID 168 (Y): N 120.459 120.459 119.078 1.381 RESID 168 (Y): HA 4.743 4.743 4.538 0.205 RESID 168 (Y): CA 60.088 60.088 60.098 -0.010 RESID 168 (Y): CB 39.235 39.235 39.113 0.122 RESID 168 (Y): H 8.506 8.506 8.348 0.158 RESID 169 (S): N 115.466 115.466 113.163 2.303 RESID 169 (S): HA 4.791 4.791 4.846 -0.055 RESID 169 (S): CA 56.439 56.439 56.228 0.210 RESID 169 (S): CB 64.082 64.082 65.425 -1.343 RESID 169 (S): H 8.918 8.918 8.422 0.496 RESID 170 (T): HA 4.173 4.173 4.322 -0.149 RESID 170 (T): CA 63.884 63.884 62.752 1.132 RESID 170 (T): CB 69.038 69.038 68.749 0.289 RESID 171 (S): N 119.092 119.092 116.811 2.281 RESID 171 (S): HA 4.522 4.522 4.491 0.031 RESID 171 (S): CA 58.398 58.398 58.053 0.344 RESID 171 (S): CB 64.162 64.162 63.865 0.297 RESID 171 (S): H 8.663 8.663 7.700 0.963 RESID 172 (Q): N 121.211 121.211 118.742 2.469 RESID 172 (Q): HA 4.447 4.447 4.549 -0.102 RESID 172 (Q): CA 55.788 55.788 55.707 0.081 RESID 172 (Q): CB 29.287 29.287 30.187 -0.900 RESID 172 (Q): H 8.687 8.687 8.702 -0.015 RESID 173 (K): N 116.453 116.453 121.102 -4.649 RESID 173 (K): HA 4.131 4.131 4.826 -0.695 RESID 173 (K): CA 55.751 55.751 55.604 0.147 RESID 173 (K): CB 35.581 35.581 35.198 0.383 RESID 173 (K): H 7.513 7.513 7.441 0.072 RESID 174 (I): N 124.969 124.969 124.870 0.099 RESID 174 (I): HA 3.834 3.834 4.345 -0.511 RESID 174 (I): CA 63.040 63.040 59.714 3.326 RESID 174 (I): CB 38.760 38.760 38.669 0.091 RESID 174 (I): H 8.701 8.701 8.532 0.169 RESID 175 (S): N 124.113 124.113 118.547 5.566 RESID 175 (S): H 8.692 8.692 8.141 0.551 RESID 176 (R): N 125.524 125.524 120.012 5.512 RESID 176 (R): HA 4.702 4.702 4.176 0.526 RESID 176 (R): CA 53.538 53.538 56.218 -2.680 RESID 176 (R): CB 30.088 30.088 28.585 1.503 RESID 176 (R): H 8.379 8.379 8.803 -0.424 RESID 177 (P): HA 4.343 4.343 3.599 0.744 RESID 177 (P): CA 63.660 63.660 62.988 0.672 RESID 177 (P): CB 32.134 32.134 31.666 0.468 RESID 178 (G): N 109.773 109.773 104.834 4.939 RESID 178 (G): CA 45.400 45.400 44.888 0.512 RESID 178 (G): H 8.520 8.520 7.808 0.712 RESID 179 (D): N 120.705 120.705 119.467 1.238 RESID 179 (D): HA 4.664 4.664 4.893 -0.229 RESID 179 (D): CA 54.630 54.630 53.056 1.574 RESID 179 (D): CB 41.275 41.275 42.423 -1.148 RESID 179 (D): H 8.113 8.113 7.866 0.247 RESID 180 (S): N 115.491 115.491 116.158 -0.667 RESID 180 (S): HA 4.510 4.510 4.453 0.057 RESID 180 (S): CA 58.400 58.400 59.344 -0.944 RESID 180 (S): CB 64.095 64.095 63.776 0.319 RESID 180 (S): H 8.278 8.278 8.165 0.113 RESID 181 (D): N 122.472 122.472 122.443 0.029 RESID 181 (D): HA 4.690 4.690 4.819 -0.129 RESID 181 (D): CA 54.614 54.614 54.280 0.334 RESID 181 (D): CB 41.303 41.303 43.622 -2.319 RESID 181 (D): H 8.371 8.371 8.272 0.099 RESID 182 (D): N 121.277 121.277 121.990 -0.713 RESID 182 (D): HA 4.661 4.661 4.871 -0.210 RESID 182 (D): CA 54.668 54.668 53.271 1.397 RESID 182 (D): CB 41.275 41.275 40.698 0.577 RESID 182 (D): H 8.323 8.323 8.744 -0.421 RESID 183 (S): N 116.407 116.407 113.894 2.513 RESID 183 (S): HA 4.426 4.426 4.102 0.324 RESID 183 (S): CA 59.256 59.256 59.698 -0.442 RESID 183 (S): CB 63.865 63.865 61.479 2.386 RESID 183 (S): H 8.321 8.321 8.285 0.036 RESID 184 (R): N 122.019 122.019 118.202 3.817 RESID 184 (R): HA 4.420 4.420 4.698 -0.278 RESID 184 (R): CA 56.430 56.430 54.930 1.500 RESID 184 (R): CB 30.629 30.629 32.203 -1.574 RESID 184 (R): H 8.161 8.161 7.576 0.585 RESID 185 (S): N 116.571 116.571 114.549 2.022 RESID 185 (S): HA 4.527 4.527 4.639 -0.112 RESID 185 (S): CA 58.450 58.450 58.020 0.430 RESID 185 (S): CB 63.868 63.868 63.719 0.149 RESID 185 (S): H 8.243 8.243 8.392 -0.149 RESID 186 (V): N 120.922 120.922 117.132 3.790 RESID 186 (V): HA 4.230 4.230 4.495 -0.266 RESID 186 (V): CA 62.440 62.440 60.738 1.702 RESID 186 (V): CB 32.801 32.801 34.261 -1.460 RESID 186 (V): H 8.082 8.082 7.335 0.747 RESID 187 (N): N 122.174 122.174 118.645 3.529 RESID 187 (N): HA 4.864 4.864 4.943 -0.079 RESID 187 (N): CA 53.390 53.390 52.447 0.943 RESID 187 (N): CB 39.361 39.361 39.205 0.156 RESID 187 (N): H 8.431 8.431 8.712 -0.281 N HA C CA CB H RESID 86 (N): 2.243 0.564 ----- -0.393 0.757 0.065 RESID 87 (Y): 3.496 0.059 ----- -0.679 -0.227 -0.210 RESID 88 (D): 3.944 -0.075 ----- 1.281 -1.301 0.704 RESID 89 (D): -0.301 0.221 ----- -1.512 0.854 -0.373 RESID 90 (P): ----- 0.136 ----- -0.326 -0.043 ----- RESID 91 (H): 6.227 -0.113 ----- 0.647 -1.030 0.706 RESID 92 (K): -1.573 -0.171 ----- -0.047 -0.649 -0.125 RESID 93 (T): 7.396 -0.031 ----- 1.182 -0.117 -0.125 RESID 94 (P): ----- -0.053 ----- -0.761 0.512 ----- RESID 95 (A): 0.570 -1.378 ----- -0.163 2.122 0.027 RESID 96 (S): 1.165 0.407 ----- -3.479 3.071 -1.557 RESID 97 (P): ----- 0.038 ----- 0.762 0.265 ----- RESID 98 (V): -0.002 -0.206 ----- -0.135 -3.295 0.912 RESID 99 (V): 1.198 0.093 ----- -0.419 -1.448 0.477 RESID 100 (H): 1.311 0.124 ----- 0.226 1.496 0.411 RESID 101 (I): 2.667 0.423 ----- -0.630 -1.483 0.760 RESID 102 (R): 1.260 0.351 ----- -0.189 0.117 -0.028 RESID 103 (G): 0.322 ----- ----- 0.659 ----- 0.390 RESID 104 (L): -2.837 0.011 ----- -0.300 0.489 0.119 RESID 105 (I): -0.280 0.597 ----- -4.033 1.486 -0.761 RESID 106 (D): 4.051 -0.175 ----- 1.572 -1.448 0.036 RESID 107 (G): 1.047 ----- ----- 0.499 ----- 0.863 RESID 108 (V): 2.020 0.156 ----- 1.017 -0.393 -0.686 RESID 109 (V): -3.285 0.677 ----- -2.662 2.936 0.254 RESID 110 (E): -3.399 -0.290 ----- 2.478 -0.768 0.642 RESID 111 (A): 0.042 -0.091 ----- 1.613 0.209 0.473 RESID 112 (D): -3.824 -0.052 ----- 0.824 0.871 -0.390 RESID 113 (L): 1.025 -0.203 ----- 0.479 -0.880 -0.223 RESID 114 (V): 0.857 -0.192 ----- 1.354 0.194 0.435 RESID 115 (E): -2.410 -0.183 ----- 1.034 0.279 0.261 RESID 116 (A): -3.234 0.030 ----- 0.862 1.380 -0.394 RESID 117 (L): -2.869 0.321 ----- 0.619 0.071 0.243 RESID 118 (Q): -0.335 0.347 ----- 0.411 -1.593 1.020 RESID 119 (E): -0.306 -0.042 ----- 0.562 -0.083 0.163 RESID 120 (F): 2.045 -0.088 ----- 1.594 -1.984 0.284 RESID 121 (G): 2.716 ----- ----- 0.164 ----- 0.162 RESID 122 (P): ----- -0.113 ----- 0.184 -0.587 ----- RESID 123 (I): 2.437 0.017 ----- 1.611 0.148 0.658 RESID 124 (S): 1.507 0.146 ----- 0.704 -0.159 0.374 RESID 125 (Y): 3.169 -0.101 ----- 0.665 1.114 0.100 RESID 126 (V): 1.240 -0.021 ----- 0.068 -0.073 0.210 RESID 127 (V): 0.812 0.026 ----- 1.081 -0.530 -0.002 RESID 128 (V): -1.184 -0.083 ----- 0.361 -2.100 0.446 RESID 129 (M): 2.149 ----- ----- ----- -1.913 -0.306 RESID 130 (P): ----- -0.010 ----- 1.023 0.617 ----- RESID 131 (K): ----- -0.028 ----- 1.155 ----- ----- RESID 132 (K): -3.029 0.031 ----- -0.488 ----- -0.332 RESID 133 (R): -1.534 -0.005 ----- 0.341 -0.609 0.066 RESID 134 (Q): -1.158 0.420 ----- -1.081 1.264 -0.326 RESID 135 (A): -1.132 -0.205 ----- 0.352 2.334 0.686 RESID 136 (L): -0.355 0.092 ----- -0.190 -1.289 0.332 RESID 137 (V): -2.059 -0.257 ----- 0.076 -1.550 -0.075 RESID 138 (E): 4.295 -0.250 ----- 0.268 -0.222 0.395 RESID 139 (F): 3.083 -0.074 ----- 1.415 -0.711 -0.021 RESID 140 (E): -1.815 -0.185 ----- 1.246 0.174 -0.032 RESID 141 (D): -0.855 0.219 ----- -0.924 2.157 0.814 RESID 142 (V): -2.320 -0.197 ----- 0.768 -0.102 -0.097 RESID 143 (L): 1.253 -0.318 ----- 1.750 -0.335 -0.318 RESID 144 (G): -0.660 ----- ----- 0.577 ----- -0.019 RESID 145 (A): 0.465 0.032 ----- 1.302 2.175 -1.059 RESID 146 (C): 0.550 0.089 ----- 1.038 -0.882 0.968 RESID 147 (N): 1.438 -0.106 ----- 1.871 -1.131 0.928 RESID 148 (A): 2.212 -0.341 ----- 1.377 -0.684 0.610 RESID 149 (V): 0.580 -0.524 ----- 3.188 0.354 1.198 RESID 150 (N): 1.262 0.006 ----- 1.261 3.115 0.789 RESID 151 (Y): 4.471 -0.387 ----- 2.500 -0.974 0.625 RESID 152 (A): -1.435 -0.331 ----- -0.367 -0.069 0.639 RESID 153 (A): 1.215 -0.167 ----- 1.935 -0.714 -0.136 RESID 154 (D): -3.661 0.243 ----- -0.207 ----- -0.661 RESID 155 (N): 0.842 -0.122 ----- -0.476 2.281 0.032 RESID 156 (Q): -2.586 0.064 ----- -0.518 0.876 -0.386 RESID 157 (I): 3.109 -0.209 ----- 2.205 -2.073 0.477 RESID 158 (Y): 0.445 -0.188 ----- -1.706 0.697 -0.102 RESID 159 (I): 0.941 -0.046 ----- -1.021 -1.816 0.906 RESID 160 (A): 11.688 -0.528 ----- 1.155 -2.528 1.852 RESID 161 (G): -3.788 ----- ----- 0.519 ----- 0.483 RESID 162 (H): 2.186 0.079 ----- 0.189 1.483 0.070 RESID 163 (P): ----- 0.709 ----- 0.886 0.112 ----- RESID 164 (A): 2.760 0.299 ----- -0.658 0.874 0.000 RESID 165 (F): 2.318 0.024 ----- -0.056 -2.691 -0.556 RESID 166 (V): 1.027 -0.235 ----- 0.566 -0.559 -0.037 RESID 167 (N): -1.116 -0.010 ----- 0.533 1.581 -0.552 RESID 168 (Y): 1.381 0.205 ----- -0.010 0.122 0.158 RESID 169 (S): 2.303 -0.055 ----- 0.210 -1.343 0.496 RESID 170 (T): ----- -0.149 ----- 1.132 0.289 ----- RESID 171 (S): 2.281 0.031 ----- 0.344 0.297 0.963 RESID 172 (Q): 2.469 -0.102 ----- 0.081 -0.900 -0.015 RESID 173 (K): -4.649 -0.695 ----- 0.147 0.383 0.072 RESID 174 (I): 0.099 -0.511 ----- 3.326 0.091 0.169 RESID 175 (S): 5.566 ----- ----- ----- ----- 0.551 RESID 176 (R): 5.512 0.526 ----- -2.680 1.503 -0.424 RESID 177 (P): ----- 0.744 ----- 0.672 0.468 ----- RESID 178 (G): 4.939 ----- ----- 0.512 ----- 0.712 RESID 179 (D): 1.238 -0.229 ----- 1.574 -1.148 0.247 RESID 180 (S): -0.667 0.057 ----- -0.944 0.319 0.113 RESID 181 (D): 0.029 -0.129 ----- 0.334 -2.319 0.099 RESID 182 (D): -0.713 -0.210 ----- 1.397 0.577 -0.421 RESID 183 (S): 2.513 0.324 ----- -0.442 2.386 0.036 RESID 184 (R): 3.817 -0.278 ----- 1.500 -1.574 0.585 RESID 185 (S): 2.022 -0.112 ----- 0.430 0.149 -0.149 RESID 186 (V): 3.790 -0.266 ----- 1.702 -1.460 0.747 RESID 187 (N): 3.529 -0.079 ----- 0.943 0.156 -0.281 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 93 Average Difference: -0.916 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 107 Average Difference: 0.005 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 101 Average Difference: -0.411 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 93 Average Difference: 0.007 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 93 Average Difference: -0.181 +/- 0.523 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.699 -0.368 RESID 85 (E): CA 56.443 56.443 56.440 0.003 RESID 85 (E): CB 36.172 36.172 31.424 4.748 RESID 86 (N): N 119.520 119.520 120.000 -0.480 RESID 86 (N): HA 4.698 4.698 4.724 -0.026 RESID 86 (N): CA 53.187 53.187 52.368 0.819 RESID 86 (N): CB 39.214 39.214 40.447 -1.233 RESID 86 (N): H 8.492 8.492 8.437 0.055 RESID 87 (Y): N 121.070 121.070 120.640 0.430 RESID 87 (Y): HA 4.577 4.577 4.445 0.132 RESID 87 (Y): CA 57.914 57.914 58.531 -0.617 RESID 87 (Y): CB 38.717 38.717 38.750 -0.033 RESID 87 (Y): H 8.173 8.173 8.299 -0.126 RESID 88 (D): N 121.903 121.903 122.286 -0.383 RESID 88 (D): HA 4.590 4.590 4.361 0.229 RESID 88 (D): CA 54.121 54.121 54.740 -0.619 RESID 88 (D): CB 41.463 41.463 41.823 -0.360 RESID 88 (D): H 8.205 8.205 8.345 -0.141 RESID 89 (D): N 121.760 121.760 121.560 0.200 RESID 89 (D): HA 4.835 4.835 4.690 0.145 RESID 89 (D): CA 52.104 52.104 53.462 -1.358 RESID 89 (D): CB 41.814 41.814 41.277 0.537 RESID 89 (D): H 8.035 8.035 8.289 -0.254 RESID 90 (P): HA 4.448 4.448 4.502 -0.054 RESID 90 (P): CA 63.833 63.833 62.795 1.038 RESID 90 (P): CB 32.184 32.184 33.176 -0.992 RESID 91 (H): N 117.637 117.637 111.350 6.287 RESID 91 (H): HA 4.682 4.682 4.194 0.488 RESID 91 (H): CA 56.221 56.221 57.052 -0.831 RESID 91 (H): CB 29.264 29.264 27.751 1.513 RESID 91 (H): H 8.467 8.467 8.695 -0.228 RESID 92 (K): N 121.067 121.067 121.143 -0.076 RESID 92 (K): HA 4.418 4.418 4.593 -0.175 RESID 92 (K): CA 56.110 56.110 55.669 0.442 RESID 92 (K): CB 33.133 33.133 33.993 -0.860 RESID 92 (K): H 7.923 7.923 8.058 -0.135 RESID 93 (T): N 119.990 119.990 111.729 8.261 RESID 93 (T): HA 4.541 4.541 4.681 -0.140 RESID 93 (T): CA 60.550 60.550 59.614 0.936 RESID 93 (T): CB 70.341 70.341 69.814 0.527 RESID 93 (T): H 8.105 8.105 7.918 0.187 RESID 94 (P): HA 4.284 4.284 4.353 -0.069 RESID 94 (P): CA 62.477 62.477 63.105 -0.628 RESID 94 (P): CB 32.245 32.245 31.871 0.374 RESID 95 (A): N 121.588 121.588 121.374 0.214 RESID 95 (A): HA 1.942 1.942 3.169 -1.227 RESID 95 (A): CA 52.176 52.176 52.265 -0.089 RESID 95 (A): CB 19.077 19.077 17.054 2.023 RESID 95 (A): H 7.689 7.689 7.657 0.032 RESID 96 (S): N 115.382 115.382 114.161 1.221 RESID 96 (S): HA 4.972 4.972 4.553 0.419 RESID 96 (S): CA 53.248 53.248 56.690 -3.442 RESID 96 (S): CB 67.028 67.028 63.996 3.032 RESID 96 (S): H 6.513 6.513 8.058 -1.545 RESID 97 (P): HA 4.618 4.618 4.579 0.039 RESID 97 (P): CA 64.555 64.555 63.824 0.731 RESID 97 (P): CB 32.140 32.140 31.903 0.237 RESID 98 (V): N 119.140 119.140 118.832 0.308 RESID 98 (V): HA 5.052 5.052 5.281 -0.229 RESID 98 (V): CA 60.937 60.937 61.035 -0.097 RESID 98 (V): CB 31.783 31.783 35.180 -3.397 RESID 98 (V): H 8.573 8.573 7.639 0.934 RESID 99 (V): N 120.615 120.615 118.939 1.676 RESID 99 (V): HA 4.972 4.972 4.856 0.116 RESID 99 (V): CA 59.440 59.440 59.875 -0.435 RESID 99 (V): CB 33.979 33.979 35.498 -1.519 RESID 99 (V): H 9.500 9.500 8.983 0.517 RESID 100 (H): N 125.469 125.469 123.266 2.203 RESID 100 (H): HA 5.324 5.324 5.286 0.038 RESID 100 (H): CA 54.340 54.340 53.667 0.673 RESID 100 (H): CB 34.115 34.115 32.889 1.226 RESID 100 (H): H 9.477 9.477 9.191 0.286 RESID 101 (I): N 128.404 128.404 125.902 2.502 RESID 101 (I): HA 5.213 5.213 4.801 0.412 RESID 101 (I): CA 59.309 59.309 59.986 -0.677 RESID 101 (I): CB 38.955 38.955 40.263 -1.308 RESID 101 (I): H 9.384 9.384 8.646 0.738 RESID 102 (R): N 123.920 123.920 122.875 1.045 RESID 102 (R): HA 5.130 5.130 4.770 0.360 RESID 102 (R): CA 54.218 54.218 54.407 -0.189 RESID 102 (R): CB 34.282 34.282 34.142 0.140 RESID 102 (R): H 8.972 8.972 8.982 -0.010 RESID 103 (G): N 108.133 108.133 107.855 0.278 RESID 103 (G): CA 45.876 45.876 45.294 0.582 RESID 103 (G): H 9.082 9.082 8.753 0.329 RESID 104 (L): N 116.963 116.963 118.862 -1.899 RESID 104 (L): HA 4.256 4.256 4.219 0.037 RESID 104 (L): CA 54.576 54.576 55.107 -0.531 RESID 104 (L): CB 42.832 42.832 42.616 0.216 RESID 104 (L): H 7.352 7.352 7.294 0.058 RESID 105 (I): N 115.391 115.391 114.885 0.506 RESID 105 (I): HA 4.291 4.291 3.814 0.477 RESID 105 (I): CA 60.060 60.060 63.570 -3.510 RESID 105 (I): CB 39.592 39.592 38.277 1.315 RESID 105 (I): H 7.619 7.619 8.042 -0.423 RESID 106 (D): N 119.972 119.972 116.891 3.081 RESID 106 (D): HA 4.430 4.430 4.635 -0.205 RESID 106 (D): CA 55.770 55.770 54.370 1.400 RESID 106 (D): CB 41.147 41.147 42.454 -1.307 RESID 106 (D): H 7.998 7.998 7.864 0.135 RESID 107 (G): N 109.601 109.601 108.476 1.125 RESID 107 (G): CA 45.444 45.444 45.029 0.415 RESID 107 (G): H 8.524 8.524 7.814 0.710 RESID 108 (V): N 120.038 120.038 121.394 -1.356 RESID 108 (V): HA 4.072 4.072 3.971 0.101 RESID 108 (V): CA 63.360 63.360 62.921 0.439 RESID 108 (V): CB 32.128 32.128 32.319 -0.191 RESID 108 (V): H 7.024 7.024 7.920 -0.896 RESID 109 (V): N 119.135 119.135 122.458 -3.323 RESID 109 (V): HA 4.799 4.799 4.474 0.325 RESID 109 (V): CA 59.127 59.127 59.935 -0.808 RESID 109 (V): CB 35.660 35.660 32.906 2.754 RESID 109 (V): H 8.880 8.880 7.994 0.886 RESID 110 (E): N 122.627 122.627 123.262 -0.635 RESID 110 (E): HA 3.607 3.607 3.983 -0.376 RESID 110 (E): CA 61.975 61.975 59.212 2.763 RESID 110 (E): CB 28.929 28.929 29.561 -0.631 RESID 110 (E): H 9.603 9.603 9.051 0.552 RESID 111 (A): N 118.291 118.291 118.005 0.286 RESID 111 (A): HA 4.072 4.072 4.207 -0.135 RESID 111 (A): CA 55.422 55.422 53.659 1.763 RESID 111 (A): CB 18.647 18.647 18.247 0.400 RESID 111 (A): H 8.604 8.604 8.118 0.486 RESID 112 (D): N 115.647 115.647 118.234 -2.587 RESID 112 (D): HA 4.476 4.476 4.752 -0.276 RESID 112 (D): CA 57.490 57.490 55.499 1.991 RESID 112 (D): CB 42.002 42.002 42.355 -0.353 RESID 112 (D): H 7.612 7.612 7.739 -0.127 RESID 113 (L): N 120.848 120.848 121.031 -0.183 RESID 113 (L): HA 3.996 3.996 4.093 -0.097 RESID 113 (L): CA 57.822 57.822 57.963 -0.141 RESID 113 (L): CB 41.117 41.117 42.236 -1.119 RESID 113 (L): H 7.319 7.319 7.533 -0.214 RESID 114 (V): N 118.911 118.911 117.729 1.182 RESID 114 (V): HA 3.368 3.368 3.611 -0.243 RESID 114 (V): CA 66.945 66.945 65.462 1.483 RESID 114 (V): CB 31.915 31.915 32.112 -0.197 RESID 114 (V): H 7.856 7.856 7.536 0.320 RESID 115 (E): N 117.004 117.004 119.384 -2.380 RESID 115 (E): HA 3.976 3.976 4.103 -0.127 RESID 115 (E): CA 59.362 59.362 58.277 1.085 RESID 115 (E): CB 29.691 29.691 29.474 0.217 RESID 115 (E): H 8.067 8.067 8.384 -0.317 RESID 116 (A): N 116.819 116.819 120.510 -3.691 RESID 116 (A): HA 4.478 4.478 4.339 0.139 RESID 116 (A): CA 54.046 54.046 53.457 0.589 RESID 116 (A): CB 21.467 21.467 19.737 1.730 RESID 116 (A): H 7.115 7.115 7.703 -0.588 RESID 117 (L): N 114.158 114.158 117.875 -3.717 RESID 117 (L): HA 5.046 5.046 4.594 0.452 RESID 117 (L): CA 55.269 55.269 54.899 0.370 RESID 117 (L): CB 43.448 43.448 42.969 0.479 RESID 117 (L): H 7.827 7.827 7.656 0.171 RESID 118 (Q): N 118.824 118.824 118.833 -0.009 RESID 118 (Q): HA 4.682 4.682 4.358 0.324 RESID 118 (Q): CA 57.942 57.942 57.383 0.559 RESID 118 (Q): CB 26.773 26.773 28.428 -1.655 RESID 118 (Q): H 8.506 8.506 7.486 1.020 RESID 119 (E): N 117.865 117.865 118.142 -0.277 RESID 119 (E): HA 3.995 3.995 4.062 -0.067 RESID 119 (E): CA 57.622 57.622 57.104 0.518 RESID 119 (E): CB 29.050 29.050 29.162 -0.112 RESID 119 (E): H 7.928 7.928 7.774 0.154 RESID 120 (F): N 118.581 118.581 116.925 1.656 RESID 120 (F): HA 4.529 4.529 4.621 -0.092 RESID 120 (F): CA 59.579 59.579 57.859 1.720 RESID 120 (F): CB 38.359 38.359 40.561 -2.202 RESID 120 (F): H 7.791 7.791 7.426 0.365 RESID 121 (G): N 107.714 107.714 105.167 2.547 RESID 121 (G): CA 44.976 44.976 44.952 0.024 RESID 121 (G): H 7.475 7.475 7.407 0.068 RESID 122 (P): HA 4.595 4.595 4.703 -0.108 RESID 122 (P): CA 63.244 63.244 63.092 0.152 RESID 122 (P): CB 32.142 32.142 32.714 -0.572 RESID 123 (I): N 125.208 125.208 122.904 2.304 RESID 123 (I): HA 3.971 3.971 3.970 0.001 RESID 123 (I): CA 61.760 61.760 60.172 1.588 RESID 123 (I): CB 40.972 40.972 40.772 0.200 RESID 123 (I): H 8.653 8.653 7.995 0.658 RESID 124 (S): N 122.827 122.827 121.611 1.216 RESID 124 (S): HA 4.651 4.651 4.497 0.154 RESID 124 (S): CA 59.320 59.320 58.754 0.566 RESID 124 (S): CB 64.823 64.823 64.883 -0.060 RESID 124 (S): H 9.281 9.281 8.939 0.342 RESID 125 (Y): N 121.148 121.148 118.162 2.986 RESID 125 (Y): HA 4.610 4.610 4.706 -0.096 RESID 125 (Y): CA 59.112 59.112 58.246 0.866 RESID 125 (Y): CB 42.865 42.865 41.597 1.268 RESID 125 (Y): H 7.947 7.947 7.841 0.106 RESID 126 (V): N 123.893 123.893 122.868 1.025 RESID 126 (V): HA 4.749 4.749 4.641 0.108 RESID 126 (V): CA 60.531 60.531 60.378 0.153 RESID 126 (V): CB 35.693 35.693 35.726 -0.033 RESID 126 (V): H 7.443 7.443 7.219 0.224 RESID 127 (V): N 123.239 123.239 122.186 1.053 RESID 127 (V): HA 4.454 4.454 4.356 0.098 RESID 127 (V): CA 61.115 61.115 60.355 0.760 RESID 127 (V): CB 35.840 35.840 36.455 -0.615 RESID 127 (V): H 8.917 8.917 8.639 0.278 RESID 128 (V): N 125.271 125.271 125.380 -0.109 RESID 128 (V): HA 4.261 4.261 4.451 -0.190 RESID 128 (V): CA 61.668 61.668 59.764 1.904 RESID 128 (V): CB 33.172 33.172 35.111 -1.938 RESID 128 (V): H 8.841 8.841 8.259 0.582 RESID 129 (M): N 125.802 125.802 122.883 2.919 RESID 129 (M): CB 32.578 32.578 33.441 -0.863 RESID 129 (M): H 8.705 8.705 9.022 -0.317 RESID 130 (P): HA 4.316 4.316 4.279 0.037 RESID 130 (P): CA 65.571 65.571 64.712 0.859 RESID 130 (P): CB 32.551 32.551 31.628 0.922 RESID 131 (K): HA 4.202 4.202 4.224 -0.022 RESID 131 (K): CA 58.686 58.686 57.469 1.217 RESID 132 (K): N 114.460 114.460 118.340 -3.880 RESID 132 (K): HA 4.503 4.503 4.460 0.043 RESID 132 (K): CA 54.749 54.749 54.893 -0.144 RESID 132 (K): H 7.347 7.347 7.851 -0.504 RESID 133 (R): N 116.946 116.946 117.922 -0.976 RESID 133 (R): HA 3.941 3.941 3.984 -0.043 RESID 133 (R): CA 57.509 57.509 57.441 0.068 RESID 133 (R): CB 27.806 27.806 28.492 -0.686 RESID 133 (R): H 8.089 8.089 7.616 0.473 RESID 134 (Q): N 113.755 113.755 114.978 -1.223 RESID 134 (Q): HA 5.410 5.410 4.988 0.422 RESID 134 (Q): CA 53.558 53.558 54.515 -0.957 RESID 134 (Q): CB 35.763 35.763 34.377 1.386 RESID 134 (Q): H 7.355 7.355 7.504 -0.149 RESID 135 (A): N 119.434 119.434 120.705 -1.271 RESID 135 (A): HA 5.095 5.095 4.782 0.313 RESID 135 (A): CA 51.360 51.360 51.158 0.202 RESID 135 (A): CB 24.882 24.882 22.425 2.457 RESID 135 (A): H 8.985 8.985 8.275 0.710 RESID 136 (L): N 119.835 119.835 118.894 0.941 RESID 136 (L): HA 5.473 5.473 5.453 0.020 RESID 136 (L): CA 53.880 53.880 53.784 0.096 RESID 136 (L): CB 46.228 46.228 47.016 -0.788 RESID 136 (L): H 9.024 9.024 8.886 0.138 RESID 137 (V): N 121.279 121.279 120.460 0.819 RESID 137 (V): HA 4.418 4.418 4.647 -0.229 RESID 137 (V): CA 61.158 61.158 60.652 0.506 RESID 137 (V): CB 34.897 34.897 35.633 -0.736 RESID 137 (V): H 8.870 8.870 8.716 0.154 RESID 138 (E): N 129.089 129.089 126.327 2.762 RESID 138 (E): HA 5.008 5.008 5.149 -0.141 RESID 138 (E): CA 54.460 54.460 54.117 0.343 RESID 138 (E): CB 32.984 32.984 32.958 0.026 RESID 138 (E): H 9.263 9.263 8.890 0.373 RESID 139 (F): N 129.049 129.049 126.214 2.835 RESID 139 (F): HA 4.613 4.613 4.688 -0.075 RESID 139 (F): CA 60.037 60.037 58.824 1.213 RESID 139 (F): CB 39.579 39.579 40.258 -0.679 RESID 139 (F): H 9.440 9.440 9.408 0.032 RESID 140 (E): N 119.820 119.820 121.659 -1.839 RESID 140 (E): HA 4.042 4.042 4.235 -0.193 RESID 140 (E): CA 59.264 59.264 58.047 1.216 RESID 140 (E): CB 30.871 30.871 30.803 0.068 RESID 140 (E): H 8.695 8.695 8.730 -0.035 RESID 141 (D): N 115.192 115.192 116.851 -1.659 RESID 141 (D): HA 4.955 4.955 4.757 0.198 RESID 141 (D): CA 52.439 52.439 53.194 -0.756 RESID 141 (D): CB 45.696 45.696 43.919 1.777 RESID 141 (D): H 8.577 8.577 7.804 0.773 RESID 142 (V): N 122.159 122.159 123.889 -1.730 RESID 142 (V): HA 3.805 3.805 3.982 -0.177 RESID 142 (V): CA 64.988 64.988 64.299 0.689 RESID 142 (V): CB 32.146 32.146 32.246 -0.100 RESID 142 (V): H 8.570 8.570 8.643 -0.073 RESID 143 (L): N 121.632 121.632 120.503 1.129 RESID 143 (L): HA 4.016 4.016 4.290 -0.274 RESID 143 (L): CA 58.403 58.403 56.875 1.528 RESID 143 (L): CB 41.287 41.287 41.559 -0.272 RESID 143 (L): H 8.495 8.495 8.879 -0.384 RESID 144 (G): N 105.889 105.889 106.899 -1.010 RESID 144 (G): CA 47.195 47.195 46.375 0.820 RESID 144 (G): H 7.701 7.701 7.730 -0.029 RESID 145 (A): N 122.148 122.148 121.831 0.317 RESID 145 (A): HA 3.330 3.330 3.303 0.027 RESID 145 (A): CA 54.949 54.949 53.545 1.404 RESID 145 (A): CB 20.889 20.889 19.164 1.725 RESID 145 (A): H 6.226 6.226 7.405 -1.179 RESID 146 (C): N 116.215 116.215 116.238 -0.023 RESID 146 (C): HA 4.660 4.660 4.558 0.102 RESID 146 (C): CA 61.174 61.174 60.322 0.852 RESID 146 (C): CB 26.955 26.955 27.725 -0.770 RESID 146 (C): H 8.716 8.716 7.914 0.802 RESID 147 (N): N 118.561 118.561 116.700 1.861 RESID 147 (N): HA 4.466 4.466 4.571 -0.105 RESID 147 (N): CA 55.710 55.710 53.184 2.526 RESID 147 (N): CB 37.575 37.575 38.520 -0.945 RESID 147 (N): H 8.351 8.351 7.596 0.755 RESID 148 (A): N 123.316 123.316 120.168 3.148 RESID 148 (A): HA 2.352 2.352 2.940 -0.588 RESID 148 (A): CA 54.906 54.906 52.969 1.937 RESID 148 (A): CB 18.140 18.140 19.538 -1.399 RESID 148 (A): H 7.462 7.462 6.995 0.467 RESID 149 (V): N 117.650 117.650 117.092 0.558 RESID 149 (V): HA 3.157 3.157 3.796 -0.639 RESID 149 (V): CA 67.158 67.158 63.797 3.361 RESID 149 (V): CB 31.433 31.433 31.286 0.147 RESID 149 (V): H 8.345 8.345 7.231 1.114 RESID 150 (N): N 117.987 117.987 118.824 -0.837 RESID 150 (N): HA 4.518 4.518 4.460 0.058 RESID 150 (N): CA 56.019 56.019 54.814 1.205 RESID 150 (N): CB 41.264 41.264 37.722 3.542 RESID 150 (N): H 8.855 8.855 7.902 0.953 RESID 151 (Y): N 122.624 122.624 118.972 3.652 RESID 151 (Y): HA 4.195 4.195 4.563 -0.368 RESID 151 (Y): CA 62.179 62.179 59.640 2.539 RESID 151 (Y): CB 39.295 39.295 40.177 -0.882 RESID 151 (Y): H 8.000 8.000 7.325 0.675 RESID 152 (A): N 120.330 120.330 120.910 -0.580 RESID 152 (A): HA 4.540 4.540 4.833 -0.293 RESID 152 (A): CA 52.702 52.702 52.560 0.141 RESID 152 (A): CB 18.676 18.676 18.787 -0.111 RESID 152 (A): H 8.070 8.070 7.519 0.551 RESID 153 (A): N 120.188 120.188 119.609 0.579 RESID 153 (A): HA 4.138 4.138 4.413 -0.275 RESID 153 (A): CA 55.003 55.003 53.518 1.485 RESID 153 (A): CB 18.465 18.465 19.339 -0.874 RESID 153 (A): H 7.500 7.500 7.780 -0.280 RESID 154 (D): N 113.070 113.070 116.493 -3.423 RESID 154 (D): HA 4.919 4.919 4.677 0.242 RESID 154 (D): CA 54.040 54.040 54.134 -0.094 RESID 154 (D): H 7.129 7.129 7.866 -0.737 RESID 155 (N): N 117.983 117.983 117.589 0.394 RESID 155 (N): HA 4.778 4.778 4.895 -0.117 RESID 155 (N): CA 52.150 52.150 52.003 0.147 RESID 155 (N): CB 42.477 42.477 40.325 2.152 RESID 155 (N): H 7.713 7.713 7.547 0.166 RESID 156 (Q): N 117.303 117.303 117.952 -0.649 RESID 156 (Q): HA 4.409 4.409 4.341 0.068 RESID 156 (Q): CA 55.410 55.410 55.400 0.010 RESID 156 (Q): CB 30.636 30.636 30.453 0.183 RESID 156 (Q): H 8.176 8.176 8.308 -0.132 RESID 157 (I): N 125.455 125.455 122.383 3.072 RESID 157 (I): HA 4.413 4.413 4.664 -0.251 RESID 157 (I): CA 61.461 61.461 59.209 2.252 RESID 157 (I): CB 39.105 39.105 41.217 -2.111 RESID 157 (I): H 8.918 8.918 8.512 0.406 RESID 158 (Y): N 126.365 126.365 125.869 0.496 RESID 158 (Y): HA 4.683 4.683 4.837 -0.154 RESID 158 (Y): CA 57.241 57.241 58.873 -1.633 RESID 158 (Y): CB 40.645 40.645 39.849 0.796 RESID 158 (Y): H 8.733 8.733 8.787 -0.054 RESID 159 (I): N 121.220 121.220 119.500 1.720 RESID 159 (I): HA 4.255 4.255 4.326 -0.071 RESID 159 (I): CA 60.130 60.130 61.426 -1.296 RESID 159 (I): CB 38.977 38.977 40.625 -1.648 RESID 159 (I): H 8.852 8.852 8.197 0.655 RESID 160 (A): N 131.890 131.890 120.264 11.626 RESID 160 (A): HA 4.108 4.108 4.631 -0.523 RESID 160 (A): CA 53.085 53.085 51.959 1.126 RESID 160 (A): CB 17.504 17.504 19.987 -2.483 RESID 160 (A): H 9.677 9.677 7.810 1.867 RESID 161 (G): N 101.533 101.533 105.363 -3.830 RESID 161 (G): CA 45.469 45.469 44.963 0.506 RESID 161 (G): H 8.674 8.674 8.199 0.475 RESID 162 (H): N 120.337 120.337 118.180 2.157 RESID 162 (H): HA 5.189 5.189 5.105 0.084 RESID 162 (H): CA 53.969 53.969 53.748 0.221 RESID 162 (H): CB 32.597 32.597 31.122 1.475 RESID 162 (H): H 7.966 7.966 7.890 0.076 RESID 163 (P): HA 4.268 4.268 3.561 0.707 RESID 163 (P): CA 63.310 63.310 62.398 0.912 RESID 163 (P): CB 32.169 32.169 32.050 0.119 RESID 164 (A): N 124.745 124.745 121.904 2.841 RESID 164 (A): HA 4.592 4.592 4.309 0.283 RESID 164 (A): CA 50.294 50.294 50.972 -0.678 RESID 164 (A): CB 22.720 22.720 21.861 0.859 RESID 164 (A): H 8.036 8.036 8.010 0.026 RESID 165 (F): N 118.002 118.002 115.815 2.187 RESID 165 (F): HA 4.960 4.960 4.936 0.024 RESID 165 (F): CA 57.221 57.221 57.288 -0.067 RESID 165 (F): CB 40.963 40.963 43.686 -2.723 RESID 165 (F): H 8.223 8.223 8.754 -0.531 RESID 166 (V): N 121.502 121.502 120.648 0.854 RESID 166 (V): HA 4.895 4.895 5.130 -0.235 RESID 166 (V): CA 60.829 60.829 60.279 0.550 RESID 166 (V): CB 34.855 34.855 35.334 -0.478 RESID 166 (V): H 8.614 8.614 8.673 -0.059 RESID 167 (N): N 121.446 121.446 122.998 -1.552 RESID 167 (N): HA 4.777 4.777 4.773 0.004 RESID 167 (N): CA 51.961 51.961 51.470 0.491 RESID 167 (N): CB 42.575 42.575 41.122 1.453 RESID 167 (N): H 8.360 8.360 8.905 -0.545 RESID 168 (Y): N 120.459 120.459 119.713 0.746 RESID 168 (Y): HA 4.743 4.743 4.647 0.096 RESID 168 (Y): CA 60.088 60.088 59.795 0.293 RESID 168 (Y): CB 39.235 39.235 39.267 -0.032 RESID 168 (Y): H 8.506 8.506 8.264 0.242 RESID 169 (S): N 115.466 115.466 113.424 2.042 RESID 169 (S): HA 4.791 4.791 4.936 -0.145 RESID 169 (S): CA 56.439 56.439 57.008 -0.569 RESID 169 (S): CB 64.082 64.082 65.436 -1.354 RESID 169 (S): H 8.918 8.918 8.657 0.261 RESID 170 (T): HA 4.173 4.173 4.179 -0.006 RESID 170 (T): CA 63.884 63.884 63.598 0.286 RESID 170 (T): CB 69.038 69.038 68.730 0.308 RESID 171 (S): N 119.092 119.092 116.290 2.802 RESID 171 (S): HA 4.522 4.522 4.478 0.044 RESID 171 (S): CA 58.398 58.398 58.110 0.288 RESID 171 (S): CB 64.162 64.162 63.828 0.334 RESID 171 (S): H 8.663 8.663 7.573 1.090 RESID 172 (Q): N 121.211 121.211 119.750 1.461 RESID 172 (Q): HA 4.447 4.447 4.540 -0.093 RESID 172 (Q): CA 55.788 55.788 55.271 0.517 RESID 172 (Q): CB 29.287 29.287 30.277 -0.990 RESID 172 (Q): H 8.687 8.687 8.664 0.023 RESID 173 (K): N 116.453 116.453 120.594 -4.141 RESID 173 (K): HA 4.131 4.131 4.686 -0.555 RESID 173 (K): CA 55.751 55.751 56.109 -0.358 RESID 173 (K): CB 35.581 35.581 34.970 0.611 RESID 173 (K): H 7.513 7.513 7.524 -0.011 RESID 174 (I): N 124.969 124.969 126.656 -1.687 RESID 174 (I): HA 3.834 3.834 4.286 -0.452 RESID 174 (I): CA 63.040 63.040 61.304 1.736 RESID 174 (I): CB 38.760 38.760 39.381 -0.621 RESID 174 (I): H 8.701 8.701 9.157 -0.456 RESID 175 (S): N 124.113 124.113 119.313 4.800 RESID 175 (S): H 8.692 8.692 8.446 0.246 RESID 176 (R): N 125.524 125.524 120.727 4.797 RESID 176 (R): HA 4.702 4.702 4.048 0.654 RESID 176 (R): CA 53.538 53.538 55.636 -2.098 RESID 176 (R): CB 30.088 30.088 28.158 1.930 RESID 176 (R): H 8.379 8.379 8.705 -0.326 RESID 177 (P): HA 4.343 4.343 3.506 0.837 RESID 177 (P): CA 63.660 63.660 62.273 1.387 RESID 177 (P): CB 32.134 32.134 31.497 0.637 RESID 178 (G): N 109.773 109.773 108.996 0.777 RESID 178 (G): CA 45.400 45.400 45.737 -0.337 RESID 178 (G): H 8.520 8.520 7.838 0.682 RESID 179 (D): N 120.705 120.705 120.008 0.697 RESID 179 (D): HA 4.664 4.664 4.589 0.075 RESID 179 (D): CA 54.630 54.630 54.849 -0.219 RESID 179 (D): CB 41.275 41.275 41.961 -0.686 RESID 179 (D): H 8.113 8.113 7.509 0.604 RESID 180 (S): N 115.491 115.491 116.331 -0.840 RESID 180 (S): HA 4.510 4.510 4.661 -0.151 RESID 180 (S): CA 58.400 58.400 57.205 1.195 RESID 180 (S): CB 64.095 64.095 65.939 -1.845 RESID 180 (S): H 8.278 8.278 7.929 0.349 RESID 181 (D): N 122.472 122.472 119.714 2.758 RESID 181 (D): HA 4.690 4.690 4.784 -0.094 RESID 181 (D): CA 54.614 54.614 54.287 0.327 RESID 181 (D): CB 41.303 41.303 41.339 -0.035 RESID 181 (D): H 8.371 8.371 8.533 -0.162 RESID 182 (D): N 121.277 121.277 118.210 3.067 RESID 182 (D): HA 4.661 4.661 4.931 -0.270 RESID 182 (D): CA 54.668 54.668 53.427 1.241 RESID 182 (D): CB 41.275 41.275 42.738 -1.463 RESID 182 (D): H 8.323 8.323 7.820 0.503 RESID 183 (S): N 116.407 116.407 116.484 -0.077 RESID 183 (S): HA 4.426 4.426 4.702 -0.276 RESID 183 (S): CA 59.256 59.256 57.666 1.590 RESID 183 (S): CB 63.865 63.865 65.103 -1.238 RESID 183 (S): H 8.321 8.321 8.399 -0.078 RESID 184 (R): N 122.019 122.019 122.252 -0.233 RESID 184 (R): HA 4.420 4.420 4.620 -0.200 RESID 184 (R): CA 56.430 56.430 55.178 1.252 RESID 184 (R): CB 30.629 30.629 32.163 -1.534 RESID 184 (R): H 8.161 8.161 8.563 -0.402 RESID 185 (S): N 116.571 116.571 116.671 -0.100 RESID 185 (S): HA 4.527 4.527 4.523 0.004 RESID 185 (S): CA 58.450 58.450 58.818 -0.368 RESID 185 (S): CB 63.868 63.868 63.474 0.394 RESID 185 (S): H 8.243 8.243 8.371 -0.128 RESID 186 (V): N 120.922 120.922 117.083 3.839 RESID 186 (V): HA 4.230 4.230 4.410 -0.180 RESID 186 (V): CA 62.440 62.440 60.652 1.788 RESID 186 (V): CB 32.801 32.801 33.912 -1.111 RESID 186 (V): H 8.082 8.082 7.398 0.684 RESID 187 (N): N 122.174 122.174 118.174 4.000 RESID 187 (N): HA 4.864 4.864 4.838 0.026 RESID 187 (N): CA 53.390 53.390 53.421 -0.031 RESID 187 (N): CB 39.361 39.361 38.836 0.525 RESID 187 (N): H 8.431 8.431 8.534 -0.103 N HA C CA CB H RESID 86 (N): -0.480 -0.026 ----- 0.819 -1.233 0.055 RESID 87 (Y): 0.430 0.132 ----- -0.617 -0.033 -0.126 RESID 88 (D): -0.383 0.229 ----- -0.619 -0.360 -0.141 RESID 89 (D): 0.200 0.145 ----- -1.358 0.537 -0.254 RESID 90 (P): ----- -0.054 ----- 1.038 -0.992 ----- RESID 91 (H): 6.287 0.488 ----- -0.831 1.513 -0.228 RESID 92 (K): -0.076 -0.175 ----- 0.442 -0.860 -0.135 RESID 93 (T): 8.261 -0.140 ----- 0.936 0.527 0.187 RESID 94 (P): ----- -0.069 ----- -0.628 0.374 ----- RESID 95 (A): 0.214 -1.227 ----- -0.089 2.023 0.032 RESID 96 (S): 1.221 0.419 ----- -3.442 3.032 -1.545 RESID 97 (P): ----- 0.039 ----- 0.731 0.237 ----- RESID 98 (V): 0.308 -0.229 ----- -0.097 -3.397 0.934 RESID 99 (V): 1.676 0.116 ----- -0.435 -1.519 0.517 RESID 100 (H): 2.203 0.038 ----- 0.673 1.226 0.286 RESID 101 (I): 2.502 0.412 ----- -0.677 -1.308 0.738 RESID 102 (R): 1.045 0.360 ----- -0.189 0.140 -0.010 RESID 103 (G): 0.278 ----- ----- 0.582 ----- 0.329 RESID 104 (L): -1.899 0.037 ----- -0.531 0.216 0.058 RESID 105 (I): 0.506 0.477 ----- -3.510 1.315 -0.423 RESID 106 (D): 3.081 -0.205 ----- 1.400 -1.307 0.135 RESID 107 (G): 1.125 ----- ----- 0.415 ----- 0.710 RESID 108 (V): -1.356 0.101 ----- 0.439 -0.191 -0.896 RESID 109 (V): -3.323 0.325 ----- -0.808 2.754 0.886 RESID 110 (E): -0.635 -0.376 ----- 2.763 -0.631 0.552 RESID 111 (A): 0.286 -0.135 ----- 1.763 0.400 0.486 RESID 112 (D): -2.587 -0.276 ----- 1.991 -0.353 -0.127 RESID 113 (L): -0.183 -0.097 ----- -0.141 -1.119 -0.214 RESID 114 (V): 1.182 -0.243 ----- 1.483 -0.197 0.320 RESID 115 (E): -2.380 -0.127 ----- 1.085 0.217 -0.317 RESID 116 (A): -3.691 0.139 ----- 0.589 1.730 -0.588 RESID 117 (L): -3.717 0.452 ----- 0.370 0.479 0.171 RESID 118 (Q): -0.009 0.324 ----- 0.559 -1.655 1.020 RESID 119 (E): -0.277 -0.067 ----- 0.518 -0.112 0.154 RESID 120 (F): 1.656 -0.092 ----- 1.720 -2.202 0.365 RESID 121 (G): 2.547 ----- ----- 0.024 ----- 0.068 RESID 122 (P): ----- -0.108 ----- 0.152 -0.572 ----- RESID 123 (I): 2.304 0.001 ----- 1.588 0.200 0.658 RESID 124 (S): 1.216 0.154 ----- 0.566 -0.060 0.342 RESID 125 (Y): 2.986 -0.096 ----- 0.866 1.268 0.106 RESID 126 (V): 1.025 0.108 ----- 0.153 -0.033 0.224 RESID 127 (V): 1.053 0.098 ----- 0.760 -0.615 0.278 RESID 128 (V): -0.109 -0.190 ----- 1.904 -1.938 0.582 RESID 129 (M): 2.919 ----- ----- ----- -0.863 -0.317 RESID 130 (P): ----- 0.037 ----- 0.859 0.922 ----- RESID 131 (K): ----- -0.022 ----- 1.217 ----- ----- RESID 132 (K): -3.880 0.043 ----- -0.144 ----- -0.504 RESID 133 (R): -0.976 -0.043 ----- 0.068 -0.686 0.473 RESID 134 (Q): -1.223 0.422 ----- -0.957 1.386 -0.149 RESID 135 (A): -1.271 0.313 ----- 0.202 2.457 0.710 RESID 136 (L): 0.941 0.020 ----- 0.096 -0.788 0.138 RESID 137 (V): 0.819 -0.229 ----- 0.506 -0.736 0.154 RESID 138 (E): 2.762 -0.141 ----- 0.343 0.026 0.373 RESID 139 (F): 2.835 -0.075 ----- 1.213 -0.679 0.032 RESID 140 (E): -1.839 -0.193 ----- 1.216 0.068 -0.035 RESID 141 (D): -1.659 0.198 ----- -0.756 1.777 0.773 RESID 142 (V): -1.730 -0.177 ----- 0.689 -0.100 -0.073 RESID 143 (L): 1.129 -0.274 ----- 1.528 -0.272 -0.384 RESID 144 (G): -1.010 ----- ----- 0.820 ----- -0.029 RESID 145 (A): 0.317 0.027 ----- 1.404 1.725 -1.179 RESID 146 (C): -0.023 0.102 ----- 0.852 -0.770 0.802 RESID 147 (N): 1.861 -0.105 ----- 2.526 -0.945 0.755 RESID 148 (A): 3.148 -0.588 ----- 1.937 -1.399 0.467 RESID 149 (V): 0.558 -0.639 ----- 3.361 0.147 1.114 RESID 150 (N): -0.837 0.058 ----- 1.205 3.542 0.953 RESID 151 (Y): 3.652 -0.368 ----- 2.539 -0.882 0.675 RESID 152 (A): -0.580 -0.293 ----- 0.141 -0.111 0.551 RESID 153 (A): 0.579 -0.275 ----- 1.485 -0.874 -0.280 RESID 154 (D): -3.423 0.242 ----- -0.094 ----- -0.737 RESID 155 (N): 0.394 -0.117 ----- 0.147 2.152 0.166 RESID 156 (Q): -0.649 0.068 ----- 0.010 0.183 -0.132 RESID 157 (I): 3.072 -0.251 ----- 2.252 -2.111 0.406 RESID 158 (Y): 0.496 -0.154 ----- -1.633 0.796 -0.054 RESID 159 (I): 1.720 -0.071 ----- -1.296 -1.648 0.655 RESID 160 (A): 11.626 -0.523 ----- 1.126 -2.483 1.867 RESID 161 (G): -3.830 ----- ----- 0.506 ----- 0.475 RESID 162 (H): 2.157 0.084 ----- 0.221 1.475 0.076 RESID 163 (P): ----- 0.707 ----- 0.912 0.119 ----- RESID 164 (A): 2.841 0.283 ----- -0.678 0.859 0.026 RESID 165 (F): 2.187 0.024 ----- -0.067 -2.723 -0.531 RESID 166 (V): 0.854 -0.235 ----- 0.550 -0.478 -0.059 RESID 167 (N): -1.552 0.004 ----- 0.491 1.453 -0.545 RESID 168 (Y): 0.746 0.096 ----- 0.293 -0.032 0.242 RESID 169 (S): 2.042 -0.145 ----- -0.569 -1.354 0.261 RESID 170 (T): ----- -0.006 ----- 0.286 0.308 ----- RESID 171 (S): 2.802 0.044 ----- 0.288 0.334 1.090 RESID 172 (Q): 1.461 -0.093 ----- 0.517 -0.990 0.023 RESID 173 (K): -4.141 -0.555 ----- -0.358 0.611 -0.011 RESID 174 (I): -1.687 -0.452 ----- 1.736 -0.621 -0.456 RESID 175 (S): 4.800 ----- ----- ----- ----- 0.246 RESID 176 (R): 4.797 0.654 ----- -2.098 1.930 -0.326 RESID 177 (P): ----- 0.837 ----- 1.387 0.637 ----- RESID 178 (G): 0.777 ----- ----- -0.337 ----- 0.682 RESID 179 (D): 0.697 0.075 ----- -0.219 -0.686 0.604 RESID 180 (S): -0.840 -0.151 ----- 1.195 -1.845 0.349 RESID 181 (D): 2.758 -0.094 ----- 0.327 -0.035 -0.162 RESID 182 (D): 3.067 -0.270 ----- 1.241 -1.463 0.503 RESID 183 (S): -0.077 -0.276 ----- 1.590 -1.238 -0.078 RESID 184 (R): -0.233 -0.200 ----- 1.252 -1.534 -0.402 RESID 185 (S): -0.100 0.004 ----- -0.368 0.394 -0.128 RESID 186 (V): 3.839 -0.180 ----- 1.788 -1.111 0.684 RESID 187 (N): 4.000 0.026 ----- -0.031 0.525 -0.103 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 93 Average Difference: -0.748 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 107 Average Difference: 0.003 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 101 Average Difference: -0.446 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 93 Average Difference: 0.036 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 93 Average Difference: -0.160 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.784 -0.454 RESID 85 (E): CA 56.443 56.443 55.575 0.868 RESID 85 (E): CB 36.172 36.172 32.277 3.895 RESID 86 (N): N 119.520 119.520 119.565 -0.045 RESID 86 (N): HA 4.698 4.698 4.632 0.066 RESID 86 (N): CA 53.187 53.187 53.171 0.016 RESID 86 (N): CB 39.214 39.214 39.196 0.019 RESID 86 (N): H 8.492 8.492 8.502 -0.010 RESID 87 (Y): N 121.070 121.070 118.458 2.612 RESID 87 (Y): HA 4.577 4.577 4.661 -0.084 RESID 87 (Y): CA 57.914 57.914 57.113 0.801 RESID 87 (Y): CB 38.717 38.717 40.291 -1.574 RESID 87 (Y): H 8.173 8.173 7.497 0.676 RESID 88 (D): N 121.903 121.903 119.361 2.542 RESID 88 (D): HA 4.590 4.590 4.716 -0.126 RESID 88 (D): CA 54.121 54.121 55.695 -1.574 RESID 88 (D): CB 41.463 41.463 41.973 -0.510 RESID 88 (D): H 8.205 8.205 8.597 -0.392 RESID 89 (D): N 121.760 121.760 114.214 7.546 RESID 89 (D): HA 4.835 4.835 4.790 0.045 RESID 89 (D): CA 52.104 52.104 52.076 0.028 RESID 89 (D): CB 41.814 41.814 39.988 1.826 RESID 89 (D): H 8.035 8.035 8.099 -0.064 RESID 90 (P): HA 4.448 4.448 4.304 0.144 RESID 90 (P): CA 63.833 63.833 64.087 -0.254 RESID 90 (P): CB 32.184 32.184 31.589 0.595 RESID 91 (H): N 117.637 117.637 111.926 5.711 RESID 91 (H): HA 4.682 4.682 4.838 -0.156 RESID 91 (H): CA 56.221 56.221 55.273 0.948 RESID 91 (H): CB 29.264 29.264 30.016 -0.752 RESID 91 (H): H 8.467 8.467 8.010 0.457 RESID 92 (K): N 121.067 121.067 122.601 -1.534 RESID 92 (K): HA 4.418 4.418 4.565 -0.147 RESID 92 (K): CA 56.110 56.110 56.013 0.097 RESID 92 (K): CB 33.133 33.133 33.307 -0.174 RESID 92 (K): H 7.923 7.923 7.768 0.155 RESID 93 (T): N 119.990 119.990 113.968 6.022 RESID 93 (T): HA 4.541 4.541 4.457 0.084 RESID 93 (T): CA 60.550 60.550 60.087 0.462 RESID 93 (T): CB 70.341 70.341 69.358 0.983 RESID 93 (T): H 8.105 8.105 8.343 -0.238 RESID 94 (P): HA 4.284 4.284 4.302 -0.018 RESID 94 (P): CA 62.477 62.477 63.170 -0.693 RESID 94 (P): CB 32.245 32.245 31.839 0.406 RESID 95 (A): N 121.588 121.588 122.045 -0.457 RESID 95 (A): HA 1.942 1.942 2.930 -0.988 RESID 95 (A): CA 52.176 52.176 52.324 -0.148 RESID 95 (A): CB 19.077 19.077 16.800 2.277 RESID 95 (A): H 7.689 7.689 7.398 0.291 RESID 96 (S): N 115.382 115.382 113.547 1.835 RESID 96 (S): HA 4.972 4.972 4.553 0.419 RESID 96 (S): CA 53.248 53.248 56.269 -3.021 RESID 96 (S): CB 67.028 67.028 64.216 2.812 RESID 96 (S): H 6.513 6.513 7.802 -1.289 RESID 97 (P): HA 4.618 4.618 4.597 0.021 RESID 97 (P): CA 64.555 64.555 63.835 0.720 RESID 97 (P): CB 32.140 32.140 32.030 0.110 RESID 98 (V): N 119.140 119.140 118.979 0.161 RESID 98 (V): HA 5.052 5.052 5.276 -0.224 RESID 98 (V): CA 60.937 60.937 61.116 -0.179 RESID 98 (V): CB 31.783 31.783 35.350 -3.567 RESID 98 (V): H 8.573 8.573 7.501 1.072 RESID 99 (V): N 120.615 120.615 119.292 1.323 RESID 99 (V): HA 4.972 4.972 4.740 0.232 RESID 99 (V): CA 59.440 59.440 59.819 -0.379 RESID 99 (V): CB 33.979 33.979 35.500 -1.521 RESID 99 (V): H 9.500 9.500 9.057 0.443 RESID 100 (H): N 125.469 125.469 123.179 2.290 RESID 100 (H): HA 5.324 5.324 5.343 -0.019 RESID 100 (H): CA 54.340 54.340 53.797 0.543 RESID 100 (H): CB 34.115 34.115 33.234 0.881 RESID 100 (H): H 9.477 9.477 9.069 0.408 RESID 101 (I): N 128.404 128.404 124.073 4.331 RESID 101 (I): HA 5.213 5.213 4.843 0.370 RESID 101 (I): CA 59.309 59.309 58.942 0.367 RESID 101 (I): CB 38.955 38.955 38.961 -0.005 RESID 101 (I): H 9.384 9.384 8.369 1.015 RESID 102 (R): N 123.920 123.920 121.832 2.088 RESID 102 (R): HA 5.130 5.130 4.777 0.353 RESID 102 (R): CA 54.218 54.218 54.531 -0.313 RESID 102 (R): CB 34.282 34.282 34.174 0.108 RESID 102 (R): H 8.972 8.972 9.045 -0.073 RESID 103 (G): N 108.133 108.133 108.429 -0.296 RESID 103 (G): CA 45.876 45.876 45.213 0.663 RESID 103 (G): H 9.082 9.082 8.799 0.283 RESID 104 (L): N 116.963 116.963 119.754 -2.791 RESID 104 (L): HA 4.256 4.256 4.245 0.011 RESID 104 (L): CA 54.576 54.576 54.703 -0.127 RESID 104 (L): CB 42.832 42.832 42.315 0.517 RESID 104 (L): H 7.352 7.352 7.043 0.309 RESID 105 (I): N 115.391 115.391 115.752 -0.361 RESID 105 (I): HA 4.291 4.291 3.680 0.611 RESID 105 (I): CA 60.060 60.060 63.761 -3.701 RESID 105 (I): CB 39.592 39.592 38.268 1.324 RESID 105 (I): H 7.619 7.619 8.462 -0.843 RESID 106 (D): N 119.972 119.972 116.140 3.832 RESID 106 (D): HA 4.430 4.430 4.597 -0.167 RESID 106 (D): CA 55.770 55.770 54.241 1.529 RESID 106 (D): CB 41.147 41.147 42.590 -1.443 RESID 106 (D): H 7.998 7.998 7.987 0.011 RESID 107 (G): N 109.601 109.601 108.554 1.047 RESID 107 (G): CA 45.444 45.444 44.942 0.502 RESID 107 (G): H 8.524 8.524 7.642 0.882 RESID 108 (V): N 120.038 120.038 118.173 1.865 RESID 108 (V): HA 4.072 4.072 3.991 0.081 RESID 108 (V): CA 63.360 63.360 62.579 0.781 RESID 108 (V): CB 32.128 32.128 32.633 -0.505 RESID 108 (V): H 7.024 7.024 7.696 -0.672 RESID 109 (V): N 119.135 119.135 118.975 0.160 RESID 109 (V): HA 4.799 4.799 4.388 0.411 RESID 109 (V): CA 59.127 59.127 60.627 -1.500 RESID 109 (V): CB 35.660 35.660 33.121 2.539 RESID 109 (V): H 8.880 8.880 7.916 0.964 RESID 110 (E): N 122.627 122.627 122.450 0.177 RESID 110 (E): HA 3.607 3.607 3.970 -0.363 RESID 110 (E): CA 61.975 61.975 59.126 2.849 RESID 110 (E): CB 28.929 28.929 29.343 -0.414 RESID 110 (E): H 9.603 9.603 9.018 0.586 RESID 111 (A): N 118.291 118.291 118.139 0.152 RESID 111 (A): HA 4.072 4.072 4.190 -0.118 RESID 111 (A): CA 55.422 55.422 53.730 1.692 RESID 111 (A): CB 18.647 18.647 18.291 0.356 RESID 111 (A): H 8.604 8.604 8.137 0.467 RESID 112 (D): N 115.647 115.647 118.558 -2.911 RESID 112 (D): HA 4.476 4.476 4.701 -0.225 RESID 112 (D): CA 57.490 57.490 55.949 1.541 RESID 112 (D): CB 42.002 42.002 41.985 0.017 RESID 112 (D): H 7.612 7.612 7.865 -0.253 RESID 113 (L): N 120.848 120.848 120.659 0.189 RESID 113 (L): HA 3.996 3.996 4.110 -0.114 RESID 113 (L): CA 57.822 57.822 57.794 0.028 RESID 113 (L): CB 41.117 41.117 42.201 -1.084 RESID 113 (L): H 7.319 7.319 7.368 -0.049 RESID 114 (V): N 118.911 118.911 117.233 1.678 RESID 114 (V): HA 3.368 3.368 3.622 -0.254 RESID 114 (V): CA 66.945 66.945 65.549 1.396 RESID 114 (V): CB 31.915 31.915 32.049 -0.134 RESID 114 (V): H 7.856 7.856 7.466 0.390 RESID 115 (E): N 117.004 117.004 119.142 -2.138 RESID 115 (E): HA 3.976 3.976 4.121 -0.145 RESID 115 (E): CA 59.362 59.362 58.511 0.851 RESID 115 (E): CB 29.691 29.691 29.119 0.572 RESID 115 (E): H 8.067 8.067 8.272 -0.205 RESID 116 (A): N 116.819 116.819 120.146 -3.327 RESID 116 (A): HA 4.478 4.478 4.430 0.048 RESID 116 (A): CA 54.046 54.046 53.281 0.765 RESID 116 (A): CB 21.467 21.467 20.064 1.403 RESID 116 (A): H 7.115 7.115 7.614 -0.499 RESID 117 (L): N 114.158 114.158 117.185 -3.027 RESID 117 (L): HA 5.046 5.046 4.751 0.295 RESID 117 (L): CA 55.269 55.269 54.667 0.602 RESID 117 (L): CB 43.448 43.448 43.208 0.240 RESID 117 (L): H 7.827 7.827 7.534 0.293 RESID 118 (Q): N 118.824 118.824 118.988 -0.164 RESID 118 (Q): HA 4.682 4.682 4.351 0.331 RESID 118 (Q): CA 57.942 57.942 57.482 0.460 RESID 118 (Q): CB 26.773 26.773 28.543 -1.770 RESID 118 (Q): H 8.506 8.506 7.465 1.041 RESID 119 (E): N 117.865 117.865 117.872 -0.007 RESID 119 (E): HA 3.995 3.995 4.054 -0.059 RESID 119 (E): CA 57.622 57.622 57.102 0.520 RESID 119 (E): CB 29.050 29.050 28.920 0.130 RESID 119 (E): H 7.928 7.928 7.807 0.121 RESID 120 (F): N 118.581 118.581 116.200 2.381 RESID 120 (F): HA 4.529 4.529 4.599 -0.070 RESID 120 (F): CA 59.579 59.579 58.167 1.412 RESID 120 (F): CB 38.359 38.359 40.282 -1.923 RESID 120 (F): H 7.791 7.791 7.551 0.240 RESID 121 (G): N 107.714 107.714 104.904 2.810 RESID 121 (G): CA 44.976 44.976 44.770 0.206 RESID 121 (G): H 7.475 7.475 7.319 0.156 RESID 122 (P): HA 4.595 4.595 4.692 -0.097 RESID 122 (P): CA 63.244 63.244 63.087 0.157 RESID 122 (P): CB 32.142 32.142 32.709 -0.567 RESID 123 (I): N 125.208 125.208 122.797 2.411 RESID 123 (I): HA 3.971 3.971 3.947 0.024 RESID 123 (I): CA 61.760 61.760 60.184 1.577 RESID 123 (I): CB 40.972 40.972 40.704 0.268 RESID 123 (I): H 8.653 8.653 7.981 0.672 RESID 124 (S): N 122.827 122.827 121.488 1.339 RESID 124 (S): HA 4.651 4.651 4.503 0.148 RESID 124 (S): CA 59.320 59.320 58.596 0.724 RESID 124 (S): CB 64.823 64.823 65.007 -0.184 RESID 124 (S): H 9.281 9.281 8.944 0.337 RESID 125 (Y): N 121.148 121.148 118.423 2.725 RESID 125 (Y): HA 4.610 4.610 4.733 -0.123 RESID 125 (Y): CA 59.112 59.112 58.376 0.736 RESID 125 (Y): CB 42.865 42.865 41.759 1.106 RESID 125 (Y): H 7.947 7.947 7.877 0.070 RESID 126 (V): N 123.893 123.893 123.202 0.691 RESID 126 (V): HA 4.749 4.749 4.627 0.122 RESID 126 (V): CA 60.531 60.531 60.727 -0.196 RESID 126 (V): CB 35.693 35.693 35.646 0.047 RESID 126 (V): H 7.443 7.443 7.151 0.292 RESID 127 (V): N 123.239 123.239 123.089 0.150 RESID 127 (V): HA 4.454 4.454 4.402 0.052 RESID 127 (V): CA 61.115 61.115 60.252 0.863 RESID 127 (V): CB 35.840 35.840 36.499 -0.659 RESID 127 (V): H 8.917 8.917 8.568 0.349 RESID 128 (V): N 125.271 125.271 125.047 0.224 RESID 128 (V): HA 4.261 4.261 4.451 -0.190 RESID 128 (V): CA 61.668 61.668 59.205 2.463 RESID 128 (V): CB 33.172 33.172 34.768 -1.596 RESID 128 (V): H 8.841 8.841 8.319 0.522 RESID 129 (M): N 125.802 125.802 123.125 2.677 RESID 129 (M): CB 32.578 32.578 33.470 -0.892 RESID 129 (M): H 8.705 8.705 8.931 -0.226 RESID 130 (P): HA 4.316 4.316 4.396 -0.080 RESID 130 (P): CA 65.571 65.571 64.240 1.331 RESID 130 (P): CB 32.551 32.551 31.945 0.606 RESID 131 (K): HA 4.202 4.202 4.222 -0.020 RESID 131 (K): CA 58.686 58.686 57.473 1.213 RESID 132 (K): N 114.460 114.460 117.134 -2.674 RESID 132 (K): HA 4.503 4.503 4.545 -0.042 RESID 132 (K): CA 54.749 54.749 54.949 -0.200 RESID 132 (K): H 7.347 7.347 7.631 -0.284 RESID 133 (R): N 116.946 116.946 118.785 -1.839 RESID 133 (R): HA 3.941 3.941 3.974 -0.033 RESID 133 (R): CA 57.509 57.509 56.980 0.529 RESID 133 (R): CB 27.806 27.806 28.353 -0.547 RESID 133 (R): H 8.089 8.089 7.786 0.303 RESID 134 (Q): N 113.755 113.755 114.920 -1.165 RESID 134 (Q): HA 5.410 5.410 5.032 0.378 RESID 134 (Q): CA 53.558 53.558 54.502 -0.944 RESID 134 (Q): CB 35.763 35.763 34.435 1.328 RESID 134 (Q): H 7.355 7.355 7.596 -0.240 RESID 135 (A): N 119.434 119.434 120.605 -1.171 RESID 135 (A): HA 5.095 5.095 4.722 0.373 RESID 135 (A): CA 51.360 51.360 51.243 0.117 RESID 135 (A): CB 24.882 24.882 22.248 2.634 RESID 135 (A): H 8.985 8.985 8.025 0.960 RESID 136 (L): N 119.835 119.835 119.160 0.675 RESID 136 (L): HA 5.473 5.473 5.420 0.053 RESID 136 (L): CA 53.880 53.880 53.824 0.056 RESID 136 (L): CB 46.228 46.228 47.092 -0.864 RESID 136 (L): H 9.024 9.024 8.731 0.293 RESID 137 (V): N 121.279 121.279 120.265 1.014 RESID 137 (V): HA 4.418 4.418 4.580 -0.162 RESID 137 (V): CA 61.158 61.158 61.007 0.152 RESID 137 (V): CB 34.897 34.897 35.906 -1.009 RESID 137 (V): H 8.870 8.870 8.854 0.016 RESID 138 (E): N 129.089 129.089 126.067 3.022 RESID 138 (E): HA 5.008 5.008 5.242 -0.234 RESID 138 (E): CA 54.460 54.460 54.085 0.375 RESID 138 (E): CB 32.984 32.984 33.215 -0.231 RESID 138 (E): H 9.263 9.263 8.945 0.318 RESID 139 (F): N 129.049 129.049 126.123 2.926 RESID 139 (F): HA 4.613 4.613 4.684 -0.071 RESID 139 (F): CA 60.037 60.037 58.639 1.398 RESID 139 (F): CB 39.579 39.579 40.321 -0.742 RESID 139 (F): H 9.440 9.440 9.351 0.089 RESID 140 (E): N 119.820 119.820 121.339 -1.519 RESID 140 (E): HA 4.042 4.042 4.243 -0.201 RESID 140 (E): CA 59.264 59.264 57.943 1.321 RESID 140 (E): CB 30.871 30.871 30.699 0.172 RESID 140 (E): H 8.695 8.695 8.751 -0.056 RESID 141 (D): N 115.192 115.192 116.233 -1.041 RESID 141 (D): HA 4.955 4.955 4.738 0.217 RESID 141 (D): CA 52.439 52.439 53.113 -0.674 RESID 141 (D): CB 45.696 45.696 43.632 2.064 RESID 141 (D): H 8.577 8.577 7.773 0.804 RESID 142 (V): N 122.159 122.159 123.260 -1.101 RESID 142 (V): HA 3.805 3.805 3.957 -0.152 RESID 142 (V): CA 64.988 64.988 64.607 0.381 RESID 142 (V): CB 32.146 32.146 32.135 0.012 RESID 142 (V): H 8.570 8.570 8.588 -0.018 RESID 143 (L): N 121.632 121.632 120.395 1.237 RESID 143 (L): HA 4.016 4.016 4.317 -0.301 RESID 143 (L): CA 58.403 58.403 56.396 2.007 RESID 143 (L): CB 41.287 41.287 41.590 -0.303 RESID 143 (L): H 8.495 8.495 8.885 -0.390 RESID 144 (G): N 105.889 105.889 106.764 -0.875 RESID 144 (G): CA 47.195 47.195 46.830 0.365 RESID 144 (G): H 7.701 7.701 7.675 0.026 RESID 145 (A): N 122.148 122.148 122.051 0.097 RESID 145 (A): HA 3.330 3.330 3.039 0.291 RESID 145 (A): CA 54.949 54.949 53.766 1.183 RESID 145 (A): CB 20.889 20.889 18.674 2.215 RESID 145 (A): H 6.226 6.226 7.319 -1.093 RESID 146 (C): N 116.215 116.215 116.900 -0.685 RESID 146 (C): HA 4.660 4.660 4.528 0.132 RESID 146 (C): CA 61.174 61.174 60.705 0.469 RESID 146 (C): CB 26.955 26.955 27.754 -0.799 RESID 146 (C): H 8.716 8.716 7.637 1.079 RESID 147 (N): N 118.561 118.561 118.247 0.314 RESID 147 (N): HA 4.466 4.466 4.550 -0.084 RESID 147 (N): CA 55.710 55.710 55.102 0.608 RESID 147 (N): CB 37.575 37.575 38.025 -0.450 RESID 147 (N): H 8.351 8.351 7.961 0.390 RESID 148 (A): N 123.316 123.316 119.792 3.524 RESID 148 (A): HA 2.352 2.352 2.581 -0.229 RESID 148 (A): CA 54.906 54.906 53.730 1.176 RESID 148 (A): CB 18.140 18.140 18.779 -0.639 RESID 148 (A): H 7.462 7.462 6.842 0.620 RESID 149 (V): N 117.650 117.650 116.757 0.893 RESID 149 (V): HA 3.157 3.157 3.745 -0.588 RESID 149 (V): CA 67.158 67.158 63.962 3.196 RESID 149 (V): CB 31.433 31.433 31.312 0.121 RESID 149 (V): H 8.345 8.345 7.246 1.099 RESID 150 (N): N 117.987 117.987 118.165 -0.178 RESID 150 (N): HA 4.518 4.518 4.509 0.009 RESID 150 (N): CA 56.019 56.019 54.888 1.131 RESID 150 (N): CB 41.264 41.264 38.513 2.751 RESID 150 (N): H 8.855 8.855 7.641 1.214 RESID 151 (Y): N 122.624 122.624 117.616 5.008 RESID 151 (Y): HA 4.195 4.195 4.540 -0.345 RESID 151 (Y): CA 62.179 62.179 59.755 2.425 RESID 151 (Y): CB 39.295 39.295 39.550 -0.255 RESID 151 (Y): H 8.000 8.000 7.389 0.611 RESID 152 (A): N 120.330 120.330 120.699 -0.369 RESID 152 (A): HA 4.540 4.540 4.825 -0.285 RESID 152 (A): CA 52.702 52.702 52.753 -0.051 RESID 152 (A): CB 18.676 18.676 18.676 -0.000 RESID 152 (A): H 8.070 8.070 7.363 0.707 RESID 153 (A): N 120.188 120.188 119.667 0.521 RESID 153 (A): HA 4.138 4.138 4.364 -0.226 RESID 153 (A): CA 55.003 55.003 53.650 1.353 RESID 153 (A): CB 18.465 18.465 19.315 -0.850 RESID 153 (A): H 7.500 7.500 7.795 -0.295 RESID 154 (D): N 113.070 113.070 116.178 -3.108 RESID 154 (D): HA 4.919 4.919 4.681 0.238 RESID 154 (D): CA 54.040 54.040 54.205 -0.164 RESID 154 (D): H 7.129 7.129 7.819 -0.690 RESID 155 (N): N 117.983 117.983 117.346 0.637 RESID 155 (N): HA 4.778 4.778 4.873 -0.095 RESID 155 (N): CA 52.150 52.150 52.370 -0.219 RESID 155 (N): CB 42.477 42.477 40.091 2.386 RESID 155 (N): H 7.713 7.713 7.680 0.033 RESID 156 (Q): N 117.303 117.303 119.589 -2.286 RESID 156 (Q): HA 4.409 4.409 4.387 0.022 RESID 156 (Q): CA 55.410 55.410 55.424 -0.014 RESID 156 (Q): CB 30.636 30.636 29.981 0.655 RESID 156 (Q): H 8.176 8.176 8.561 -0.385 RESID 157 (I): N 125.455 125.455 122.387 3.068 RESID 157 (I): HA 4.413 4.413 4.623 -0.210 RESID 157 (I): CA 61.461 61.461 59.165 2.296 RESID 157 (I): CB 39.105 39.105 41.063 -1.958 RESID 157 (I): H 8.918 8.918 8.437 0.481 RESID 158 (Y): N 126.365 126.365 125.682 0.683 RESID 158 (Y): HA 4.683 4.683 4.832 -0.149 RESID 158 (Y): CA 57.241 57.241 58.859 -1.618 RESID 158 (Y): CB 40.645 40.645 39.892 0.753 RESID 158 (Y): H 8.733 8.733 8.770 -0.037 RESID 159 (I): N 121.220 121.220 119.190 2.030 RESID 159 (I): HA 4.255 4.255 4.339 -0.084 RESID 159 (I): CA 60.130 60.130 61.528 -1.398 RESID 159 (I): CB 38.977 38.977 40.702 -1.725 RESID 159 (I): H 8.852 8.852 8.197 0.655 RESID 160 (A): N 131.890 131.890 119.504 12.386 RESID 160 (A): HA 4.108 4.108 4.632 -0.524 RESID 160 (A): CA 53.085 53.085 51.700 1.385 RESID 160 (A): CB 17.504 17.504 20.218 -2.714 RESID 160 (A): H 9.677 9.677 7.844 1.833 RESID 161 (G): N 101.533 101.533 105.286 -3.753 RESID 161 (G): CA 45.469 45.469 44.946 0.523 RESID 161 (G): H 8.674 8.674 8.193 0.481 RESID 162 (H): N 120.337 120.337 118.241 2.096 RESID 162 (H): HA 5.189 5.189 5.113 0.076 RESID 162 (H): CA 53.969 53.969 53.740 0.229 RESID 162 (H): CB 32.597 32.597 31.098 1.499 RESID 162 (H): H 7.966 7.966 7.901 0.065 RESID 163 (P): HA 4.268 4.268 3.583 0.685 RESID 163 (P): CA 63.310 63.310 62.454 0.856 RESID 163 (P): CB 32.169 32.169 32.054 0.115 RESID 164 (A): N 124.745 124.745 121.898 2.847 RESID 164 (A): HA 4.592 4.592 4.312 0.280 RESID 164 (A): CA 50.294 50.294 51.036 -0.742 RESID 164 (A): CB 22.720 22.720 21.846 0.874 RESID 164 (A): H 8.036 8.036 8.070 -0.034 RESID 165 (F): N 118.002 118.002 115.815 2.187 RESID 165 (F): HA 4.960 4.960 4.938 0.022 RESID 165 (F): CA 57.221 57.221 57.259 -0.038 RESID 165 (F): CB 40.963 40.963 43.706 -2.743 RESID 165 (F): H 8.223 8.223 8.846 -0.623 RESID 166 (V): N 121.502 121.502 120.589 0.913 RESID 166 (V): HA 4.895 4.895 5.210 -0.315 RESID 166 (V): CA 60.829 60.829 60.276 0.553 RESID 166 (V): CB 34.855 34.855 35.266 -0.411 RESID 166 (V): H 8.614 8.614 8.657 -0.043 RESID 167 (N): N 121.446 121.446 123.279 -1.833 RESID 167 (N): HA 4.777 4.777 4.705 0.072 RESID 167 (N): CA 51.961 51.961 52.185 -0.224 RESID 167 (N): CB 42.575 42.575 40.770 1.805 RESID 167 (N): H 8.360 8.360 8.589 -0.229 RESID 168 (Y): N 120.459 120.459 118.267 2.192 RESID 168 (Y): HA 4.743 4.743 4.565 0.178 RESID 168 (Y): CA 60.088 60.088 59.090 0.998 RESID 168 (Y): CB 39.235 39.235 38.864 0.371 RESID 168 (Y): H 8.506 8.506 8.176 0.330 RESID 169 (S): N 115.466 115.466 116.558 -1.092 RESID 169 (S): HA 4.791 4.791 4.673 0.118 RESID 169 (S): CA 56.439 56.439 58.024 -1.585 RESID 169 (S): CB 64.082 64.082 63.958 0.124 RESID 169 (S): H 8.918 8.918 9.086 -0.168 RESID 170 (T): HA 4.173 4.173 4.045 0.128 RESID 170 (T): CA 63.884 63.884 63.624 0.260 RESID 170 (T): CB 69.038 69.038 67.303 1.735 RESID 171 (S): N 119.092 119.092 116.295 2.797 RESID 171 (S): HA 4.522 4.522 4.664 -0.142 RESID 171 (S): CA 58.398 58.398 56.802 1.596 RESID 171 (S): CB 64.162 64.162 64.355 -0.193 RESID 171 (S): H 8.663 8.663 8.119 0.544 RESID 172 (Q): N 121.211 121.211 119.928 1.283 RESID 172 (Q): HA 4.447 4.447 4.592 -0.145 RESID 172 (Q): CA 55.788 55.788 55.680 0.108 RESID 172 (Q): CB 29.287 29.287 30.679 -1.392 RESID 172 (Q): H 8.687 8.687 8.717 -0.030 RESID 173 (K): N 116.453 116.453 121.147 -4.694 RESID 173 (K): HA 4.131 4.131 4.789 -0.658 RESID 173 (K): CA 55.751 55.751 55.934 -0.183 RESID 173 (K): CB 35.581 35.581 35.272 0.309 RESID 173 (K): H 7.513 7.513 7.428 0.085 RESID 174 (I): N 124.969 124.969 126.844 -1.875 RESID 174 (I): HA 3.834 3.834 4.377 -0.543 RESID 174 (I): CA 63.040 63.040 61.194 1.846 RESID 174 (I): CB 38.760 38.760 39.691 -0.931 RESID 174 (I): H 8.701 8.701 8.969 -0.268 RESID 175 (S): N 124.113 124.113 119.892 4.221 RESID 175 (S): H 8.692 8.692 8.388 0.304 RESID 176 (R): N 125.524 125.524 122.221 3.303 RESID 176 (R): HA 4.702 4.702 4.084 0.618 RESID 176 (R): CA 53.538 53.538 56.161 -2.623 RESID 176 (R): CB 30.088 30.088 29.454 0.634 RESID 176 (R): H 8.379 8.379 8.820 -0.441 RESID 177 (P): HA 4.343 4.343 3.326 1.017 RESID 177 (P): CA 63.660 63.660 62.694 0.966 RESID 177 (P): CB 32.134 32.134 31.619 0.515 RESID 178 (G): N 109.773 109.773 107.580 2.193 RESID 178 (G): CA 45.400 45.400 46.138 -0.738 RESID 178 (G): H 8.520 8.520 8.555 -0.035 RESID 179 (D): N 120.705 120.705 118.011 2.694 RESID 179 (D): HA 4.664 4.664 4.759 -0.095 RESID 179 (D): CA 54.630 54.630 53.786 0.844 RESID 179 (D): CB 41.275 41.275 41.497 -0.222 RESID 179 (D): H 8.113 8.113 7.991 0.122 RESID 180 (S): N 115.491 115.491 114.183 1.308 RESID 180 (S): HA 4.510 4.510 4.620 -0.110 RESID 180 (S): CA 58.400 58.400 57.552 0.848 RESID 180 (S): CB 64.095 64.095 65.703 -1.608 RESID 180 (S): H 8.278 8.278 7.708 0.570 RESID 181 (D): N 122.472 122.472 117.491 4.981 RESID 181 (D): HA 4.690 4.690 4.784 -0.094 RESID 181 (D): CA 54.614 54.614 54.084 0.530 RESID 181 (D): CB 41.303 41.303 42.986 -1.683 RESID 181 (D): H 8.371 8.371 8.150 0.221 RESID 182 (D): N 121.277 121.277 119.300 1.977 RESID 182 (D): HA 4.661 4.661 4.645 0.016 RESID 182 (D): CA 54.668 54.668 54.681 -0.014 RESID 182 (D): CB 41.275 41.275 41.541 -0.266 RESID 182 (D): H 8.323 8.323 8.519 -0.196 RESID 183 (S): N 116.407 116.407 113.715 2.692 RESID 183 (S): HA 4.426 4.426 4.417 0.009 RESID 183 (S): CA 59.256 59.256 58.828 0.428 RESID 183 (S): CB 63.865 63.865 63.647 0.218 RESID 183 (S): H 8.321 8.321 8.557 -0.236 RESID 184 (R): N 122.019 122.019 120.785 1.234 RESID 184 (R): HA 4.420 4.420 4.396 0.024 RESID 184 (R): CA 56.430 56.430 55.388 1.042 RESID 184 (R): CB 30.629 30.629 32.129 -1.500 RESID 184 (R): H 8.161 8.161 7.317 0.844 RESID 185 (S): N 116.571 116.571 115.949 0.622 RESID 185 (S): HA 4.527 4.527 4.356 0.171 RESID 185 (S): CA 58.450 58.450 58.793 -0.343 RESID 185 (S): CB 63.868 63.868 63.268 0.600 RESID 185 (S): H 8.243 8.243 8.473 -0.230 RESID 186 (V): N 120.922 120.922 114.730 6.192 RESID 186 (V): HA 4.230 4.230 4.217 0.013 RESID 186 (V): CA 62.440 62.440 59.892 2.549 RESID 186 (V): CB 32.801 32.801 34.645 -1.844 RESID 186 (V): H 8.082 8.082 7.361 0.721 RESID 187 (N): N 122.174 122.174 116.122 6.052 RESID 187 (N): HA 4.864 4.864 4.835 0.029 RESID 187 (N): CA 53.390 53.390 52.675 0.715 RESID 187 (N): CB 39.361 39.361 38.653 0.708 RESID 187 (N): H 8.431 8.431 8.364 0.067 N HA C CA CB H RESID 86 (N): -0.045 0.066 ----- 0.016 0.019 -0.010 RESID 87 (Y): 2.612 -0.084 ----- 0.801 -1.574 0.676 RESID 88 (D): 2.542 -0.126 ----- -1.574 -0.510 -0.392 RESID 89 (D): 7.546 0.045 ----- 0.028 1.826 -0.064 RESID 90 (P): ----- 0.144 ----- -0.254 0.595 ----- RESID 91 (H): 5.711 -0.156 ----- 0.948 -0.752 0.457 RESID 92 (K): -1.534 -0.147 ----- 0.097 -0.174 0.155 RESID 93 (T): 6.022 0.084 ----- 0.462 0.983 -0.238 RESID 94 (P): ----- -0.018 ----- -0.693 0.406 ----- RESID 95 (A): -0.457 -0.988 ----- -0.148 2.277 0.291 RESID 96 (S): 1.835 0.419 ----- -3.021 2.812 -1.289 RESID 97 (P): ----- 0.021 ----- 0.720 0.110 ----- RESID 98 (V): 0.161 -0.224 ----- -0.179 -3.567 1.072 RESID 99 (V): 1.323 0.232 ----- -0.379 -1.521 0.443 RESID 100 (H): 2.290 -0.019 ----- 0.543 0.881 0.408 RESID 101 (I): 4.331 0.370 ----- 0.367 -0.005 1.015 RESID 102 (R): 2.088 0.353 ----- -0.313 0.108 -0.073 RESID 103 (G): -0.296 ----- ----- 0.663 ----- 0.283 RESID 104 (L): -2.791 0.011 ----- -0.127 0.517 0.309 RESID 105 (I): -0.361 0.611 ----- -3.701 1.324 -0.843 RESID 106 (D): 3.832 -0.167 ----- 1.529 -1.443 0.011 RESID 107 (G): 1.047 ----- ----- 0.502 ----- 0.882 RESID 108 (V): 1.865 0.081 ----- 0.781 -0.505 -0.672 RESID 109 (V): 0.160 0.411 ----- -1.500 2.539 0.964 RESID 110 (E): 0.177 -0.363 ----- 2.849 -0.414 0.586 RESID 111 (A): 0.152 -0.118 ----- 1.692 0.356 0.467 RESID 112 (D): -2.911 -0.225 ----- 1.541 0.017 -0.253 RESID 113 (L): 0.189 -0.114 ----- 0.028 -1.084 -0.049 RESID 114 (V): 1.678 -0.254 ----- 1.396 -0.134 0.390 RESID 115 (E): -2.138 -0.145 ----- 0.851 0.572 -0.205 RESID 116 (A): -3.327 0.048 ----- 0.765 1.403 -0.499 RESID 117 (L): -3.027 0.295 ----- 0.602 0.240 0.293 RESID 118 (Q): -0.164 0.331 ----- 0.460 -1.770 1.041 RESID 119 (E): -0.007 -0.059 ----- 0.520 0.130 0.121 RESID 120 (F): 2.381 -0.070 ----- 1.412 -1.923 0.240 RESID 121 (G): 2.810 ----- ----- 0.206 ----- 0.156 RESID 122 (P): ----- -0.097 ----- 0.157 -0.567 ----- RESID 123 (I): 2.411 0.024 ----- 1.577 0.268 0.672 RESID 124 (S): 1.339 0.148 ----- 0.724 -0.184 0.337 RESID 125 (Y): 2.725 -0.123 ----- 0.736 1.106 0.070 RESID 126 (V): 0.691 0.122 ----- -0.196 0.047 0.292 RESID 127 (V): 0.150 0.052 ----- 0.863 -0.659 0.349 RESID 128 (V): 0.224 -0.190 ----- 2.463 -1.596 0.522 RESID 129 (M): 2.677 ----- ----- ----- -0.892 -0.226 RESID 130 (P): ----- -0.080 ----- 1.331 0.606 ----- RESID 131 (K): ----- -0.020 ----- 1.213 ----- ----- RESID 132 (K): -2.674 -0.042 ----- -0.200 ----- -0.284 RESID 133 (R): -1.839 -0.033 ----- 0.529 -0.547 0.303 RESID 134 (Q): -1.165 0.378 ----- -0.944 1.328 -0.240 RESID 135 (A): -1.171 0.373 ----- 0.117 2.634 0.960 RESID 136 (L): 0.675 0.053 ----- 0.056 -0.864 0.293 RESID 137 (V): 1.014 -0.162 ----- 0.152 -1.009 0.016 RESID 138 (E): 3.022 -0.234 ----- 0.375 -0.231 0.318 RESID 139 (F): 2.926 -0.071 ----- 1.398 -0.742 0.089 RESID 140 (E): -1.519 -0.201 ----- 1.321 0.172 -0.056 RESID 141 (D): -1.041 0.217 ----- -0.674 2.064 0.804 RESID 142 (V): -1.101 -0.152 ----- 0.381 0.012 -0.018 RESID 143 (L): 1.237 -0.301 ----- 2.007 -0.303 -0.390 RESID 144 (G): -0.875 ----- ----- 0.365 ----- 0.026 RESID 145 (A): 0.097 0.291 ----- 1.183 2.215 -1.093 RESID 146 (C): -0.685 0.132 ----- 0.469 -0.799 1.079 RESID 147 (N): 0.314 -0.084 ----- 0.608 -0.450 0.390 RESID 148 (A): 3.524 -0.229 ----- 1.176 -0.639 0.620 RESID 149 (V): 0.893 -0.588 ----- 3.196 0.121 1.099 RESID 150 (N): -0.178 0.009 ----- 1.131 2.751 1.214 RESID 151 (Y): 5.008 -0.345 ----- 2.425 -0.255 0.611 RESID 152 (A): -0.369 -0.285 ----- -0.051 -0.000 0.707 RESID 153 (A): 0.521 -0.226 ----- 1.353 -0.850 -0.295 RESID 154 (D): -3.108 0.238 ----- -0.164 ----- -0.690 RESID 155 (N): 0.637 -0.095 ----- -0.219 2.386 0.033 RESID 156 (Q): -2.286 0.022 ----- -0.014 0.655 -0.385 RESID 157 (I): 3.068 -0.210 ----- 2.296 -1.958 0.481 RESID 158 (Y): 0.683 -0.149 ----- -1.618 0.753 -0.037 RESID 159 (I): 2.030 -0.084 ----- -1.398 -1.725 0.655 RESID 160 (A): 12.386 -0.524 ----- 1.385 -2.714 1.833 RESID 161 (G): -3.753 ----- ----- 0.523 ----- 0.481 RESID 162 (H): 2.096 0.076 ----- 0.229 1.499 0.065 RESID 163 (P): ----- 0.685 ----- 0.856 0.115 ----- RESID 164 (A): 2.847 0.280 ----- -0.742 0.874 -0.034 RESID 165 (F): 2.187 0.022 ----- -0.038 -2.743 -0.623 RESID 166 (V): 0.913 -0.315 ----- 0.553 -0.411 -0.043 RESID 167 (N): -1.833 0.072 ----- -0.224 1.805 -0.229 RESID 168 (Y): 2.192 0.178 ----- 0.998 0.371 0.330 RESID 169 (S): -1.092 0.118 ----- -1.585 0.124 -0.168 RESID 170 (T): ----- 0.128 ----- 0.260 1.735 ----- RESID 171 (S): 2.797 -0.142 ----- 1.596 -0.193 0.544 RESID 172 (Q): 1.283 -0.145 ----- 0.108 -1.392 -0.030 RESID 173 (K): -4.694 -0.658 ----- -0.183 0.309 0.085 RESID 174 (I): -1.875 -0.543 ----- 1.846 -0.931 -0.268 RESID 175 (S): 4.221 ----- ----- ----- ----- 0.304 RESID 176 (R): 3.303 0.618 ----- -2.623 0.634 -0.441 RESID 177 (P): ----- 1.017 ----- 0.966 0.515 ----- RESID 178 (G): 2.193 ----- ----- -0.738 ----- -0.035 RESID 179 (D): 2.694 -0.095 ----- 0.844 -0.222 0.122 RESID 180 (S): 1.308 -0.110 ----- 0.848 -1.608 0.570 RESID 181 (D): 4.981 -0.094 ----- 0.530 -1.683 0.221 RESID 182 (D): 1.977 0.016 ----- -0.014 -0.266 -0.196 RESID 183 (S): 2.692 0.009 ----- 0.428 0.218 -0.236 RESID 184 (R): 1.234 0.024 ----- 1.042 -1.500 0.844 RESID 185 (S): 0.622 0.171 ----- -0.343 0.600 -0.230 RESID 186 (V): 6.192 0.013 ----- 2.549 -1.844 0.721 RESID 187 (N): 6.052 0.029 ----- 0.715 0.708 0.067 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 93 Average Difference: -1.102 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 107 Average Difference: -0.012 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 101 Average Difference: -0.422 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 93 Average Difference: -0.027 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 93 Average Difference: -0.189 +/- 0.521 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.347 -0.017 RESID 85 (E): CA 56.443 56.443 55.496 0.947 RESID 85 (E): CB 36.172 36.172 31.907 4.265 RESID 86 (N): N 119.520 119.520 120.941 -1.421 RESID 86 (N): HA 4.698 4.698 4.354 0.344 RESID 86 (N): CA 53.187 53.187 54.500 -1.313 RESID 86 (N): CB 39.214 39.214 38.629 0.585 RESID 86 (N): H 8.492 8.492 8.741 -0.249 RESID 87 (Y): N 121.070 121.070 114.735 6.335 RESID 87 (Y): HA 4.577 4.577 4.526 0.051 RESID 87 (Y): CA 57.914 57.914 57.803 0.111 RESID 87 (Y): CB 38.717 38.717 37.748 0.969 RESID 87 (Y): H 8.173 8.173 7.824 0.349 RESID 88 (D): N 121.903 121.903 119.541 2.362 RESID 88 (D): HA 4.590 4.590 4.745 -0.155 RESID 88 (D): CA 54.121 54.121 53.121 1.000 RESID 88 (D): CB 41.463 41.463 41.252 0.211 RESID 88 (D): H 8.205 8.205 7.508 0.697 RESID 89 (D): N 121.760 121.760 118.171 3.589 RESID 89 (D): HA 4.835 4.835 4.281 0.554 RESID 89 (D): CA 52.104 52.104 54.633 -2.529 RESID 89 (D): CB 41.814 41.814 38.999 2.814 RESID 89 (D): H 8.035 8.035 7.842 0.193 RESID 90 (P): HA 4.448 4.448 4.246 0.202 RESID 90 (P): CA 63.833 63.833 64.461 -0.628 RESID 90 (P): CB 32.184 32.184 32.127 0.056 RESID 91 (H): N 117.637 117.637 112.207 5.430 RESID 91 (H): HA 4.682 4.682 4.732 -0.050 RESID 91 (H): CA 56.221 56.221 54.683 1.538 RESID 91 (H): CB 29.264 29.264 29.782 -0.518 RESID 91 (H): H 8.467 8.467 7.716 0.751 RESID 92 (K): N 121.067 121.067 121.137 -0.070 RESID 92 (K): HA 4.418 4.418 4.693 -0.275 RESID 92 (K): CA 56.110 56.110 56.198 -0.088 RESID 92 (K): CB 33.133 33.133 33.770 -0.638 RESID 92 (K): H 7.923 7.923 7.696 0.227 RESID 93 (T): N 119.990 119.990 111.620 8.370 RESID 93 (T): HA 4.541 4.541 4.721 -0.180 RESID 93 (T): CA 60.550 60.550 59.103 1.447 RESID 93 (T): CB 70.341 70.341 70.150 0.191 RESID 93 (T): H 8.105 8.105 8.007 0.098 RESID 94 (P): HA 4.284 4.284 4.330 -0.046 RESID 94 (P): CA 62.477 62.477 62.974 -0.497 RESID 94 (P): CB 32.245 32.245 31.871 0.374 RESID 95 (A): N 121.588 121.588 120.260 1.328 RESID 95 (A): HA 1.942 1.942 2.800 -0.858 RESID 95 (A): CA 52.176 52.176 52.107 0.069 RESID 95 (A): CB 19.077 19.077 17.546 1.531 RESID 95 (A): H 7.689 7.689 7.679 0.010 RESID 96 (S): N 115.382 115.382 114.096 1.286 RESID 96 (S): HA 4.972 4.972 4.447 0.525 RESID 96 (S): CA 53.248 53.248 56.709 -3.461 RESID 96 (S): CB 67.028 67.028 64.035 2.993 RESID 96 (S): H 6.513 6.513 7.775 -1.262 RESID 97 (P): HA 4.618 4.618 4.536 0.082 RESID 97 (P): CA 64.555 64.555 63.850 0.705 RESID 97 (P): CB 32.140 32.140 32.033 0.107 RESID 98 (V): N 119.140 119.140 117.509 1.631 RESID 98 (V): HA 5.052 5.052 5.255 -0.203 RESID 98 (V): CA 60.937 60.937 60.602 0.335 RESID 98 (V): CB 31.783 31.783 34.674 -2.891 RESID 98 (V): H 8.573 8.573 7.745 0.828 RESID 99 (V): N 120.615 120.615 120.076 0.539 RESID 99 (V): HA 4.972 4.972 4.748 0.224 RESID 99 (V): CA 59.440 59.440 59.554 -0.114 RESID 99 (V): CB 33.979 33.979 35.682 -1.703 RESID 99 (V): H 9.500 9.500 9.173 0.327 RESID 100 (H): N 125.469 125.469 122.939 2.530 RESID 100 (H): HA 5.324 5.324 5.345 -0.021 RESID 100 (H): CA 54.340 54.340 53.853 0.487 RESID 100 (H): CB 34.115 34.115 33.176 0.939 RESID 100 (H): H 9.477 9.477 8.725 0.752 RESID 101 (I): N 128.404 128.404 125.205 3.199 RESID 101 (I): HA 5.213 5.213 4.930 0.283 RESID 101 (I): CA 59.309 59.309 59.074 0.235 RESID 101 (I): CB 38.955 38.955 38.774 0.181 RESID 101 (I): H 9.384 9.384 8.431 0.953 RESID 102 (R): N 123.920 123.920 121.767 2.153 RESID 102 (R): HA 5.130 5.130 4.816 0.314 RESID 102 (R): CA 54.218 54.218 54.556 -0.338 RESID 102 (R): CB 34.282 34.282 34.180 0.102 RESID 102 (R): H 8.972 8.972 9.050 -0.078 RESID 103 (G): N 108.133 108.133 108.044 0.089 RESID 103 (G): CA 45.876 45.876 45.287 0.589 RESID 103 (G): H 9.082 9.082 8.821 0.261 RESID 104 (L): N 116.963 116.963 119.850 -2.887 RESID 104 (L): HA 4.256 4.256 4.251 0.005 RESID 104 (L): CA 54.576 54.576 54.795 -0.219 RESID 104 (L): CB 42.832 42.832 42.376 0.456 RESID 104 (L): H 7.352 7.352 7.268 0.084 RESID 105 (I): N 115.391 115.391 115.979 -0.588 RESID 105 (I): HA 4.291 4.291 3.681 0.610 RESID 105 (I): CA 60.060 60.060 64.195 -4.135 RESID 105 (I): CB 39.592 39.592 38.013 1.579 RESID 105 (I): H 7.619 7.619 8.406 -0.787 RESID 106 (D): N 119.972 119.972 116.240 3.732 RESID 106 (D): HA 4.430 4.430 4.601 -0.171 RESID 106 (D): CA 55.770 55.770 54.325 1.445 RESID 106 (D): CB 41.147 41.147 42.431 -1.284 RESID 106 (D): H 7.998 7.998 8.027 -0.029 RESID 107 (G): N 109.601 109.601 108.538 1.063 RESID 107 (G): CA 45.444 45.444 44.958 0.486 RESID 107 (G): H 8.524 8.524 7.747 0.777 RESID 108 (V): N 120.038 120.038 121.046 -1.008 RESID 108 (V): HA 4.072 4.072 3.918 0.154 RESID 108 (V): CA 63.360 63.360 63.127 0.233 RESID 108 (V): CB 32.128 32.128 32.471 -0.343 RESID 108 (V): H 7.024 7.024 7.856 -0.832 RESID 109 (V): N 119.135 119.135 122.824 -3.689 RESID 109 (V): HA 4.799 4.799 4.465 0.334 RESID 109 (V): CA 59.127 59.127 59.994 -0.867 RESID 109 (V): CB 35.660 35.660 33.384 2.276 RESID 109 (V): H 8.880 8.880 8.079 0.801 RESID 110 (E): N 122.627 122.627 123.018 -0.391 RESID 110 (E): HA 3.607 3.607 3.925 -0.318 RESID 110 (E): CA 61.975 61.975 59.238 2.737 RESID 110 (E): CB 28.929 28.929 29.520 -0.591 RESID 110 (E): H 9.603 9.603 9.025 0.578 RESID 111 (A): N 118.291 118.291 118.106 0.185 RESID 111 (A): HA 4.072 4.072 4.196 -0.124 RESID 111 (A): CA 55.422 55.422 53.715 1.707 RESID 111 (A): CB 18.647 18.647 18.366 0.281 RESID 111 (A): H 8.604 8.604 8.105 0.499 RESID 112 (D): N 115.647 115.647 118.949 -3.302 RESID 112 (D): HA 4.476 4.476 4.705 -0.229 RESID 112 (D): CA 57.490 57.490 55.943 1.547 RESID 112 (D): CB 42.002 42.002 41.935 0.067 RESID 112 (D): H 7.612 7.612 7.818 -0.206 RESID 113 (L): N 120.848 120.848 120.754 0.094 RESID 113 (L): HA 3.996 3.996 4.160 -0.164 RESID 113 (L): CA 57.822 57.822 57.640 0.182 RESID 113 (L): CB 41.117 41.117 42.202 -1.085 RESID 113 (L): H 7.319 7.319 7.381 -0.062 RESID 114 (V): N 118.911 118.911 118.005 0.906 RESID 114 (V): HA 3.368 3.368 3.747 -0.379 RESID 114 (V): CA 66.945 66.945 65.921 1.024 RESID 114 (V): CB 31.915 31.915 31.546 0.369 RESID 114 (V): H 7.856 7.856 7.322 0.534 RESID 115 (E): N 117.004 117.004 119.254 -2.250 RESID 115 (E): HA 3.976 3.976 4.179 -0.203 RESID 115 (E): CA 59.362 59.362 58.178 1.184 RESID 115 (E): CB 29.691 29.691 29.261 0.430 RESID 115 (E): H 8.067 8.067 8.134 -0.067 RESID 116 (A): N 116.819 116.819 120.040 -3.221 RESID 116 (A): HA 4.478 4.478 4.455 0.023 RESID 116 (A): CA 54.046 54.046 53.166 0.880 RESID 116 (A): CB 21.467 21.467 20.188 1.279 RESID 116 (A): H 7.115 7.115 7.512 -0.397 RESID 117 (L): N 114.158 114.158 117.300 -3.142 RESID 117 (L): HA 5.046 5.046 4.762 0.284 RESID 117 (L): CA 55.269 55.269 54.603 0.666 RESID 117 (L): CB 43.448 43.448 43.297 0.152 RESID 117 (L): H 7.827 7.827 7.545 0.282 RESID 118 (Q): N 118.824 118.824 119.787 -0.963 RESID 118 (Q): HA 4.682 4.682 4.436 0.246 RESID 118 (Q): CA 57.942 57.942 57.780 0.162 RESID 118 (Q): CB 26.773 26.773 28.626 -1.853 RESID 118 (Q): H 8.506 8.506 7.457 1.049 RESID 119 (E): N 117.865 117.865 118.184 -0.319 RESID 119 (E): HA 3.995 3.995 4.075 -0.080 RESID 119 (E): CA 57.622 57.622 57.503 0.119 RESID 119 (E): CB 29.050 29.050 28.415 0.635 RESID 119 (E): H 7.928 7.928 8.270 -0.342 RESID 120 (F): N 118.581 118.581 116.453 2.128 RESID 120 (F): HA 4.529 4.529 4.634 -0.105 RESID 120 (F): CA 59.579 59.579 57.713 1.866 RESID 120 (F): CB 38.359 38.359 40.828 -2.469 RESID 120 (F): H 7.791 7.791 7.606 0.185 RESID 121 (G): N 107.714 107.714 105.451 2.263 RESID 121 (G): CA 44.976 44.976 44.895 0.081 RESID 121 (G): H 7.475 7.475 7.322 0.153 RESID 122 (P): HA 4.595 4.595 4.705 -0.110 RESID 122 (P): CA 63.244 63.244 63.074 0.170 RESID 122 (P): CB 32.142 32.142 32.736 -0.594 RESID 123 (I): N 125.208 125.208 122.750 2.458 RESID 123 (I): HA 3.971 3.971 3.963 0.008 RESID 123 (I): CA 61.760 61.760 60.199 1.561 RESID 123 (I): CB 40.972 40.972 40.728 0.244 RESID 123 (I): H 8.653 8.653 7.997 0.656 RESID 124 (S): N 122.827 122.827 120.395 2.432 RESID 124 (S): HA 4.651 4.651 4.555 0.096 RESID 124 (S): CA 59.320 59.320 58.792 0.528 RESID 124 (S): CB 64.823 64.823 65.386 -0.563 RESID 124 (S): H 9.281 9.281 8.953 0.328 RESID 125 (Y): N 121.148 121.148 117.119 4.029 RESID 125 (Y): HA 4.610 4.610 4.727 -0.117 RESID 125 (Y): CA 59.112 59.112 58.020 1.093 RESID 125 (Y): CB 42.865 42.865 42.040 0.825 RESID 125 (Y): H 7.947 7.947 7.901 0.046 RESID 126 (V): N 123.893 123.893 123.299 0.594 RESID 126 (V): HA 4.749 4.749 4.674 0.075 RESID 126 (V): CA 60.531 60.531 60.648 -0.117 RESID 126 (V): CB 35.693 35.693 35.670 0.023 RESID 126 (V): H 7.443 7.443 7.238 0.205 RESID 127 (V): N 123.239 123.239 122.660 0.579 RESID 127 (V): HA 4.454 4.454 4.341 0.113 RESID 127 (V): CA 61.115 61.115 60.386 0.730 RESID 127 (V): CB 35.840 35.840 36.347 -0.507 RESID 127 (V): H 8.917 8.917 8.738 0.179 RESID 128 (V): N 125.271 125.271 125.461 -0.190 RESID 128 (V): HA 4.261 4.261 4.346 -0.085 RESID 128 (V): CA 61.668 61.668 60.994 0.674 RESID 128 (V): CB 33.172 33.172 34.866 -1.694 RESID 128 (V): H 8.841 8.841 8.339 0.502 RESID 129 (M): N 125.802 125.802 120.543 5.259 RESID 129 (M): CB 32.578 32.578 33.374 -0.796 RESID 129 (M): H 8.705 8.705 8.983 -0.278 RESID 130 (P): HA 4.316 4.316 4.238 0.078 RESID 130 (P): CA 65.571 65.571 64.846 0.725 RESID 130 (P): CB 32.551 32.551 31.583 0.968 RESID 131 (K): HA 4.202 4.202 4.180 0.022 RESID 131 (K): CA 58.686 58.686 57.331 1.355 RESID 132 (K): N 114.460 114.460 116.907 -2.447 RESID 132 (K): HA 4.503 4.503 4.538 -0.035 RESID 132 (K): CA 54.749 54.749 54.919 -0.170 RESID 132 (K): H 7.347 7.347 7.733 -0.386 RESID 133 (R): N 116.946 116.946 119.089 -2.143 RESID 133 (R): HA 3.941 3.941 3.955 -0.014 RESID 133 (R): CA 57.509 57.509 56.921 0.588 RESID 133 (R): CB 27.806 27.806 28.383 -0.577 RESID 133 (R): H 8.089 8.089 7.633 0.456 RESID 134 (Q): N 113.755 113.755 115.090 -1.335 RESID 134 (Q): HA 5.410 5.410 5.077 0.333 RESID 134 (Q): CA 53.558 53.558 54.401 -0.844 RESID 134 (Q): CB 35.763 35.763 34.284 1.479 RESID 134 (Q): H 7.355 7.355 7.495 -0.140 RESID 135 (A): N 119.434 119.434 120.654 -1.220 RESID 135 (A): HA 5.095 5.095 4.731 0.364 RESID 135 (A): CA 51.360 51.360 51.222 0.138 RESID 135 (A): CB 24.882 24.882 22.311 2.571 RESID 135 (A): H 8.985 8.985 8.037 0.948 RESID 136 (L): N 119.835 119.835 118.843 0.992 RESID 136 (L): HA 5.473 5.473 5.416 0.057 RESID 136 (L): CA 53.880 53.880 53.661 0.219 RESID 136 (L): CB 46.228 46.228 46.995 -0.767 RESID 136 (L): H 9.024 9.024 8.814 0.210 RESID 137 (V): N 121.279 121.279 120.890 0.389 RESID 137 (V): HA 4.418 4.418 4.595 -0.177 RESID 137 (V): CA 61.158 61.158 61.441 -0.283 RESID 137 (V): CB 34.897 34.897 35.965 -1.068 RESID 137 (V): H 8.870 8.870 8.734 0.136 RESID 138 (E): N 129.089 129.089 126.202 2.887 RESID 138 (E): HA 5.008 5.008 5.232 -0.224 RESID 138 (E): CA 54.460 54.460 54.168 0.292 RESID 138 (E): CB 32.984 32.984 32.942 0.042 RESID 138 (E): H 9.263 9.263 9.047 0.216 RESID 139 (F): N 129.049 129.049 126.056 2.993 RESID 139 (F): HA 4.613 4.613 4.680 -0.067 RESID 139 (F): CA 60.037 60.037 58.735 1.302 RESID 139 (F): CB 39.579 39.579 40.290 -0.711 RESID 139 (F): H 9.440 9.440 9.448 -0.008 RESID 140 (E): N 119.820 119.820 121.337 -1.517 RESID 140 (E): HA 4.042 4.042 4.253 -0.211 RESID 140 (E): CA 59.264 59.264 57.879 1.385 RESID 140 (E): CB 30.871 30.871 30.696 0.175 RESID 140 (E): H 8.695 8.695 8.742 -0.047 RESID 141 (D): N 115.192 115.192 116.259 -1.067 RESID 141 (D): HA 4.955 4.955 4.737 0.218 RESID 141 (D): CA 52.439 52.439 53.382 -0.943 RESID 141 (D): CB 45.696 45.696 43.666 2.030 RESID 141 (D): H 8.577 8.577 7.743 0.834 RESID 142 (V): N 122.159 122.159 123.217 -1.058 RESID 142 (V): HA 3.805 3.805 4.008 -0.203 RESID 142 (V): CA 64.988 64.988 64.173 0.815 RESID 142 (V): CB 32.146 32.146 32.269 -0.123 RESID 142 (V): H 8.570 8.570 8.595 -0.025 RESID 143 (L): N 121.632 121.632 120.271 1.361 RESID 143 (L): HA 4.016 4.016 4.275 -0.259 RESID 143 (L): CA 58.403 58.403 56.416 1.987 RESID 143 (L): CB 41.287 41.287 41.618 -0.331 RESID 143 (L): H 8.495 8.495 8.805 -0.310 RESID 144 (G): N 105.889 105.889 106.513 -0.624 RESID 144 (G): CA 47.195 47.195 46.804 0.391 RESID 144 (G): H 7.701 7.701 7.662 0.039 RESID 145 (A): N 122.148 122.148 121.536 0.612 RESID 145 (A): HA 3.330 3.330 3.275 0.055 RESID 145 (A): CA 54.949 54.949 53.540 1.409 RESID 145 (A): CB 20.889 20.889 18.480 2.409 RESID 145 (A): H 6.226 6.226 7.296 -1.070 RESID 146 (C): N 116.215 116.215 116.805 -0.590 RESID 146 (C): HA 4.660 4.660 4.366 0.294 RESID 146 (C): CA 61.174 61.174 60.471 0.703 RESID 146 (C): CB 26.955 26.955 27.750 -0.795 RESID 146 (C): H 8.716 8.716 7.616 1.100 RESID 147 (N): N 118.561 118.561 118.412 0.149 RESID 147 (N): HA 4.466 4.466 4.525 -0.059 RESID 147 (N): CA 55.710 55.710 55.336 0.374 RESID 147 (N): CB 37.575 37.575 37.914 -0.339 RESID 147 (N): H 8.351 8.351 7.903 0.448 RESID 148 (A): N 123.316 123.316 120.454 2.862 RESID 148 (A): HA 2.352 2.352 2.497 -0.145 RESID 148 (A): CA 54.906 54.906 53.803 1.103 RESID 148 (A): CB 18.140 18.140 18.653 -0.513 RESID 148 (A): H 7.462 7.462 7.084 0.378 RESID 149 (V): N 117.650 117.650 117.339 0.311 RESID 149 (V): HA 3.157 3.157 3.642 -0.485 RESID 149 (V): CA 67.158 67.158 64.800 2.358 RESID 149 (V): CB 31.433 31.433 31.250 0.183 RESID 149 (V): H 8.345 8.345 7.143 1.202 RESID 150 (N): N 117.987 117.987 118.249 -0.262 RESID 150 (N): HA 4.518 4.518 4.439 0.079 RESID 150 (N): CA 56.019 56.019 55.608 0.411 RESID 150 (N): CB 41.264 41.264 38.685 2.579 RESID 150 (N): H 8.855 8.855 7.626 1.229 RESID 151 (Y): N 122.624 122.624 118.842 3.782 RESID 151 (Y): HA 4.195 4.195 4.469 -0.274 RESID 151 (Y): CA 62.179 62.179 60.018 2.161 RESID 151 (Y): CB 39.295 39.295 39.330 -0.035 RESID 151 (Y): H 8.000 8.000 7.339 0.661 RESID 152 (A): N 120.330 120.330 120.726 -0.396 RESID 152 (A): HA 4.540 4.540 4.820 -0.280 RESID 152 (A): CA 52.702 52.702 52.907 -0.205 RESID 152 (A): CB 18.676 18.676 18.684 -0.008 RESID 152 (A): H 8.070 8.070 7.305 0.765 RESID 153 (A): N 120.188 120.188 119.602 0.586 RESID 153 (A): HA 4.138 4.138 4.360 -0.222 RESID 153 (A): CA 55.003 55.003 53.645 1.358 RESID 153 (A): CB 18.465 18.465 19.260 -0.795 RESID 153 (A): H 7.500 7.500 7.796 -0.296 RESID 154 (D): N 113.070 113.070 116.289 -3.219 RESID 154 (D): HA 4.919 4.919 4.674 0.245 RESID 154 (D): CA 54.040 54.040 54.162 -0.122 RESID 154 (D): H 7.129 7.129 7.798 -0.669 RESID 155 (N): N 117.983 117.983 117.295 0.688 RESID 155 (N): HA 4.778 4.778 4.876 -0.098 RESID 155 (N): CA 52.150 52.150 52.380 -0.230 RESID 155 (N): CB 42.477 42.477 40.071 2.406 RESID 155 (N): H 7.713 7.713 7.662 0.051 RESID 156 (Q): N 117.303 117.303 119.586 -2.283 RESID 156 (Q): HA 4.409 4.409 4.358 0.051 RESID 156 (Q): CA 55.410 55.410 55.557 -0.147 RESID 156 (Q): CB 30.636 30.636 29.850 0.786 RESID 156 (Q): H 8.176 8.176 8.568 -0.392 RESID 157 (I): N 125.455 125.455 122.473 2.982 RESID 157 (I): HA 4.413 4.413 4.622 -0.209 RESID 157 (I): CA 61.461 61.461 59.149 2.312 RESID 157 (I): CB 39.105 39.105 41.000 -1.895 RESID 157 (I): H 8.918 8.918 8.458 0.460 RESID 158 (Y): N 126.365 126.365 125.790 0.575 RESID 158 (Y): HA 4.683 4.683 4.831 -0.148 RESID 158 (Y): CA 57.241 57.241 58.870 -1.629 RESID 158 (Y): CB 40.645 40.645 39.864 0.781 RESID 158 (Y): H 8.733 8.733 8.777 -0.044 RESID 159 (I): N 121.220 121.220 119.622 1.598 RESID 159 (I): HA 4.255 4.255 4.333 -0.078 RESID 159 (I): CA 60.130 60.130 61.418 -1.288 RESID 159 (I): CB 38.977 38.977 40.635 -1.658 RESID 159 (I): H 8.852 8.852 8.193 0.659 RESID 160 (A): N 131.890 131.890 120.218 11.672 RESID 160 (A): HA 4.108 4.108 4.637 -0.529 RESID 160 (A): CA 53.085 53.085 51.956 1.129 RESID 160 (A): CB 17.504 17.504 20.050 -2.546 RESID 160 (A): H 9.677 9.677 7.780 1.897 RESID 161 (G): N 101.533 101.533 105.328 -3.795 RESID 161 (G): CA 45.469 45.469 44.955 0.514 RESID 161 (G): H 8.674 8.674 8.198 0.476 RESID 162 (H): N 120.337 120.337 118.160 2.177 RESID 162 (H): HA 5.189 5.189 5.109 0.080 RESID 162 (H): CA 53.969 53.969 53.740 0.229 RESID 162 (H): CB 32.597 32.597 31.093 1.504 RESID 162 (H): H 7.966 7.966 7.892 0.074 RESID 163 (P): HA 4.268 4.268 3.625 0.643 RESID 163 (P): CA 63.310 63.310 62.373 0.937 RESID 163 (P): CB 32.169 32.169 32.030 0.139 RESID 164 (A): N 124.745 124.745 121.820 2.925 RESID 164 (A): HA 4.592 4.592 4.310 0.282 RESID 164 (A): CA 50.294 50.294 51.054 -0.760 RESID 164 (A): CB 22.720 22.720 21.864 0.856 RESID 164 (A): H 8.036 8.036 8.078 -0.042 RESID 165 (F): N 118.002 118.002 115.893 2.109 RESID 165 (F): HA 4.960 4.960 4.941 0.019 RESID 165 (F): CA 57.221 57.221 57.250 -0.029 RESID 165 (F): CB 40.963 40.963 43.648 -2.685 RESID 165 (F): H 8.223 8.223 8.746 -0.523 RESID 166 (V): N 121.502 121.502 120.691 0.811 RESID 166 (V): HA 4.895 4.895 5.240 -0.345 RESID 166 (V): CA 60.829 60.829 60.864 -0.035 RESID 166 (V): CB 34.855 34.855 35.296 -0.441 RESID 166 (V): H 8.614 8.614 8.644 -0.030 RESID 167 (N): N 121.446 121.446 124.062 -2.616 RESID 167 (N): HA 4.777 4.777 4.784 -0.007 RESID 167 (N): CA 51.961 51.961 52.382 -0.421 RESID 167 (N): CB 42.575 42.575 42.128 0.447 RESID 167 (N): H 8.360 8.360 8.634 -0.274 RESID 168 (Y): N 120.459 120.459 120.528 -0.069 RESID 168 (Y): HA 4.743 4.743 4.972 -0.229 RESID 168 (Y): CA 60.088 60.088 55.266 4.822 RESID 168 (Y): CB 39.235 39.235 39.489 -0.254 RESID 168 (Y): H 8.506 8.506 8.414 0.092 RESID 169 (S): N 115.466 115.466 116.793 -1.327 RESID 169 (S): HA 4.791 4.791 4.714 0.077 RESID 169 (S): CA 56.439 56.439 57.772 -1.333 RESID 169 (S): CB 64.082 64.082 64.861 -0.779 RESID 169 (S): H 8.918 8.918 8.441 0.477 RESID 170 (T): HA 4.173 4.173 3.993 0.180 RESID 170 (T): CA 63.884 63.884 63.260 0.624 RESID 170 (T): CB 69.038 69.038 68.065 0.973 RESID 171 (S): N 119.092 119.092 115.010 4.082 RESID 171 (S): HA 4.522 4.522 4.720 -0.198 RESID 171 (S): CA 58.398 58.398 57.606 0.791 RESID 171 (S): CB 64.162 64.162 66.643 -2.481 RESID 171 (S): H 8.663 8.663 7.681 0.982 RESID 172 (Q): N 121.211 121.211 118.138 3.073 RESID 172 (Q): HA 4.447 4.447 4.449 -0.002 RESID 172 (Q): CA 55.788 55.788 55.627 0.161 RESID 172 (Q): CB 29.287 29.287 30.244 -0.957 RESID 172 (Q): H 8.687 8.687 8.698 -0.011 RESID 173 (K): N 116.453 116.453 120.163 -3.710 RESID 173 (K): HA 4.131 4.131 4.713 -0.582 RESID 173 (K): CA 55.751 55.751 55.669 0.082 RESID 173 (K): CB 35.581 35.581 34.963 0.618 RESID 173 (K): H 7.513 7.513 7.566 -0.053 RESID 174 (I): N 124.969 124.969 125.533 -0.564 RESID 174 (I): HA 3.834 3.834 4.314 -0.480 RESID 174 (I): CA 63.040 63.040 61.307 1.733 RESID 174 (I): CB 38.760 38.760 39.489 -0.729 RESID 174 (I): H 8.701 8.701 8.977 -0.276 RESID 175 (S): N 124.113 124.113 119.833 4.280 RESID 175 (S): H 8.692 8.692 8.467 0.225 RESID 176 (R): N 125.524 125.524 122.859 2.665 RESID 176 (R): HA 4.702 4.702 4.080 0.622 RESID 176 (R): CA 53.538 53.538 55.951 -2.413 RESID 176 (R): CB 30.088 30.088 29.044 1.044 RESID 176 (R): H 8.379 8.379 8.770 -0.391 RESID 177 (P): HA 4.343 4.343 3.485 0.858 RESID 177 (P): CA 63.660 63.660 62.477 1.183 RESID 177 (P): CB 32.134 32.134 31.640 0.493 RESID 178 (G): N 109.773 109.773 107.955 1.818 RESID 178 (G): CA 45.400 45.400 46.146 -0.746 RESID 178 (G): H 8.520 8.520 8.061 0.459 RESID 179 (D): N 120.705 120.705 120.665 0.040 RESID 179 (D): HA 4.664 4.664 4.571 0.093 RESID 179 (D): CA 54.630 54.630 53.954 0.676 RESID 179 (D): CB 41.275 41.275 41.222 0.053 RESID 179 (D): H 8.113 8.113 8.248 -0.135 RESID 180 (S): N 115.491 115.491 114.767 0.724 RESID 180 (S): HA 4.510 4.510 4.687 -0.177 RESID 180 (S): CA 58.400 58.400 57.563 0.837 RESID 180 (S): CB 64.095 64.095 65.254 -1.159 RESID 180 (S): H 8.278 8.278 7.739 0.539 RESID 181 (D): N 122.472 122.472 119.673 2.799 RESID 181 (D): HA 4.690 4.690 4.978 -0.288 RESID 181 (D): CA 54.614 54.614 53.991 0.623 RESID 181 (D): CB 41.303 41.303 43.009 -1.706 RESID 181 (D): H 8.371 8.371 8.305 0.066 RESID 182 (D): N 121.277 121.277 120.722 0.555 RESID 182 (D): HA 4.661 4.661 5.137 -0.476 RESID 182 (D): CA 54.668 54.668 53.364 1.304 RESID 182 (D): CB 41.275 41.275 42.720 -1.445 RESID 182 (D): H 8.323 8.323 8.680 -0.357 RESID 183 (S): N 116.407 116.407 115.981 0.426 RESID 183 (S): HA 4.426 4.426 4.796 -0.370 RESID 183 (S): CA 59.256 59.256 57.750 1.506 RESID 183 (S): CB 63.865 63.865 65.360 -1.495 RESID 183 (S): H 8.321 8.321 8.281 0.040 RESID 184 (R): N 122.019 122.019 121.970 0.049 RESID 184 (R): HA 4.420 4.420 4.642 -0.222 RESID 184 (R): CA 56.430 56.430 55.250 1.180 RESID 184 (R): CB 30.629 30.629 31.162 -0.533 RESID 184 (R): H 8.161 8.161 8.310 -0.149 RESID 185 (S): N 116.571 116.571 117.309 -0.738 RESID 185 (S): HA 4.527 4.527 4.679 -0.152 RESID 185 (S): CA 58.450 58.450 58.380 0.070 RESID 185 (S): CB 63.868 63.868 63.557 0.311 RESID 185 (S): H 8.243 8.243 8.357 -0.114 RESID 186 (V): N 120.922 120.922 121.757 -0.835 RESID 186 (V): HA 4.230 4.230 4.315 -0.085 RESID 186 (V): CA 62.440 62.440 60.653 1.787 RESID 186 (V): CB 32.801 32.801 33.709 -0.908 RESID 186 (V): H 8.082 8.082 8.071 0.011 RESID 187 (N): N 122.174 122.174 120.852 1.322 RESID 187 (N): HA 4.864 4.864 4.859 0.005 RESID 187 (N): CA 53.390 53.390 53.597 -0.207 RESID 187 (N): CB 39.361 39.361 38.605 0.756 RESID 187 (N): H 8.431 8.431 8.506 -0.075 N HA C CA CB H RESID 86 (N): -1.421 0.344 ----- -1.313 0.585 -0.249 RESID 87 (Y): 6.335 0.051 ----- 0.111 0.969 0.349 RESID 88 (D): 2.362 -0.155 ----- 1.000 0.211 0.697 RESID 89 (D): 3.589 0.554 ----- -2.529 2.814 0.193 RESID 90 (P): ----- 0.202 ----- -0.628 0.056 ----- RESID 91 (H): 5.430 -0.050 ----- 1.538 -0.518 0.751 RESID 92 (K): -0.070 -0.275 ----- -0.088 -0.638 0.227 RESID 93 (T): 8.370 -0.180 ----- 1.447 0.191 0.098 RESID 94 (P): ----- -0.046 ----- -0.497 0.374 ----- RESID 95 (A): 1.328 -0.858 ----- 0.069 1.531 0.010 RESID 96 (S): 1.286 0.525 ----- -3.461 2.993 -1.262 RESID 97 (P): ----- 0.082 ----- 0.705 0.107 ----- RESID 98 (V): 1.631 -0.203 ----- 0.335 -2.891 0.828 RESID 99 (V): 0.539 0.224 ----- -0.114 -1.703 0.327 RESID 100 (H): 2.530 -0.021 ----- 0.487 0.939 0.752 RESID 101 (I): 3.199 0.283 ----- 0.235 0.181 0.953 RESID 102 (R): 2.153 0.314 ----- -0.338 0.102 -0.078 RESID 103 (G): 0.089 ----- ----- 0.589 ----- 0.261 RESID 104 (L): -2.887 0.005 ----- -0.219 0.456 0.084 RESID 105 (I): -0.588 0.610 ----- -4.135 1.579 -0.787 RESID 106 (D): 3.732 -0.171 ----- 1.445 -1.284 -0.029 RESID 107 (G): 1.063 ----- ----- 0.486 ----- 0.777 RESID 108 (V): -1.008 0.154 ----- 0.233 -0.343 -0.832 RESID 109 (V): -3.689 0.334 ----- -0.867 2.276 0.801 RESID 110 (E): -0.391 -0.318 ----- 2.737 -0.591 0.578 RESID 111 (A): 0.185 -0.124 ----- 1.707 0.281 0.499 RESID 112 (D): -3.302 -0.229 ----- 1.547 0.067 -0.206 RESID 113 (L): 0.094 -0.164 ----- 0.182 -1.085 -0.062 RESID 114 (V): 0.906 -0.379 ----- 1.024 0.369 0.534 RESID 115 (E): -2.250 -0.203 ----- 1.184 0.430 -0.067 RESID 116 (A): -3.221 0.023 ----- 0.880 1.279 -0.397 RESID 117 (L): -3.142 0.284 ----- 0.666 0.152 0.282 RESID 118 (Q): -0.963 0.246 ----- 0.162 -1.853 1.049 RESID 119 (E): -0.319 -0.080 ----- 0.119 0.635 -0.342 RESID 120 (F): 2.128 -0.105 ----- 1.866 -2.469 0.185 RESID 121 (G): 2.263 ----- ----- 0.081 ----- 0.153 RESID 122 (P): ----- -0.110 ----- 0.170 -0.594 ----- RESID 123 (I): 2.458 0.008 ----- 1.561 0.244 0.656 RESID 124 (S): 2.432 0.096 ----- 0.528 -0.563 0.328 RESID 125 (Y): 4.029 -0.117 ----- 1.093 0.825 0.046 RESID 126 (V): 0.594 0.075 ----- -0.117 0.023 0.205 RESID 127 (V): 0.579 0.113 ----- 0.730 -0.507 0.179 RESID 128 (V): -0.190 -0.085 ----- 0.674 -1.694 0.502 RESID 129 (M): 5.259 ----- ----- ----- -0.796 -0.278 RESID 130 (P): ----- 0.078 ----- 0.725 0.968 ----- RESID 131 (K): ----- 0.022 ----- 1.355 ----- ----- RESID 132 (K): -2.447 -0.035 ----- -0.170 ----- -0.386 RESID 133 (R): -2.143 -0.014 ----- 0.588 -0.577 0.456 RESID 134 (Q): -1.335 0.333 ----- -0.844 1.479 -0.140 RESID 135 (A): -1.220 0.364 ----- 0.138 2.571 0.948 RESID 136 (L): 0.992 0.057 ----- 0.219 -0.767 0.210 RESID 137 (V): 0.389 -0.177 ----- -0.283 -1.068 0.136 RESID 138 (E): 2.887 -0.224 ----- 0.292 0.042 0.216 RESID 139 (F): 2.993 -0.067 ----- 1.302 -0.711 -0.008 RESID 140 (E): -1.517 -0.211 ----- 1.385 0.175 -0.047 RESID 141 (D): -1.067 0.218 ----- -0.943 2.030 0.834 RESID 142 (V): -1.058 -0.203 ----- 0.815 -0.123 -0.025 RESID 143 (L): 1.361 -0.259 ----- 1.987 -0.331 -0.310 RESID 144 (G): -0.624 ----- ----- 0.391 ----- 0.039 RESID 145 (A): 0.612 0.055 ----- 1.409 2.409 -1.070 RESID 146 (C): -0.590 0.294 ----- 0.703 -0.795 1.100 RESID 147 (N): 0.149 -0.059 ----- 0.374 -0.339 0.448 RESID 148 (A): 2.862 -0.145 ----- 1.103 -0.513 0.378 RESID 149 (V): 0.311 -0.485 ----- 2.358 0.183 1.202 RESID 150 (N): -0.262 0.079 ----- 0.411 2.579 1.229 RESID 151 (Y): 3.782 -0.274 ----- 2.161 -0.035 0.661 RESID 152 (A): -0.396 -0.280 ----- -0.205 -0.008 0.765 RESID 153 (A): 0.586 -0.222 ----- 1.358 -0.795 -0.296 RESID 154 (D): -3.219 0.245 ----- -0.122 ----- -0.669 RESID 155 (N): 0.688 -0.098 ----- -0.230 2.406 0.051 RESID 156 (Q): -2.283 0.051 ----- -0.147 0.786 -0.392 RESID 157 (I): 2.982 -0.209 ----- 2.312 -1.895 0.460 RESID 158 (Y): 0.575 -0.148 ----- -1.629 0.781 -0.044 RESID 159 (I): 1.598 -0.078 ----- -1.288 -1.658 0.659 RESID 160 (A): 11.672 -0.529 ----- 1.129 -2.546 1.897 RESID 161 (G): -3.795 ----- ----- 0.514 ----- 0.476 RESID 162 (H): 2.177 0.080 ----- 0.229 1.504 0.074 RESID 163 (P): ----- 0.643 ----- 0.937 0.139 ----- RESID 164 (A): 2.925 0.282 ----- -0.760 0.856 -0.042 RESID 165 (F): 2.109 0.019 ----- -0.029 -2.685 -0.523 RESID 166 (V): 0.811 -0.345 ----- -0.035 -0.441 -0.030 RESID 167 (N): -2.616 -0.007 ----- -0.421 0.447 -0.274 RESID 168 (Y): -0.069 -0.229 ----- 4.822 -0.254 0.092 RESID 169 (S): -1.327 0.077 ----- -1.333 -0.779 0.477 RESID 170 (T): ----- 0.180 ----- 0.624 0.973 ----- RESID 171 (S): 4.082 -0.198 ----- 0.791 -2.481 0.982 RESID 172 (Q): 3.073 -0.002 ----- 0.161 -0.957 -0.011 RESID 173 (K): -3.710 -0.582 ----- 0.082 0.618 -0.053 RESID 174 (I): -0.564 -0.480 ----- 1.733 -0.729 -0.276 RESID 175 (S): 4.280 ----- ----- ----- ----- 0.225 RESID 176 (R): 2.665 0.622 ----- -2.413 1.044 -0.391 RESID 177 (P): ----- 0.858 ----- 1.183 0.493 ----- RESID 178 (G): 1.818 ----- ----- -0.746 ----- 0.459 RESID 179 (D): 0.040 0.093 ----- 0.676 0.053 -0.135 RESID 180 (S): 0.724 -0.177 ----- 0.837 -1.159 0.539 RESID 181 (D): 2.799 -0.288 ----- 0.623 -1.706 0.066 RESID 182 (D): 0.555 -0.476 ----- 1.304 -1.445 -0.357 RESID 183 (S): 0.426 -0.370 ----- 1.506 -1.495 0.040 RESID 184 (R): 0.049 -0.222 ----- 1.180 -0.533 -0.149 RESID 185 (S): -0.738 -0.152 ----- 0.070 0.311 -0.114 RESID 186 (V): -0.835 -0.085 ----- 1.787 -0.908 0.011 RESID 187 (N): 1.322 0.005 ----- -0.207 0.756 -0.075 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 93 Average Difference: -0.791 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 107 Average Difference: -0.004 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 101 Average Difference: -0.416 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 93 Average Difference: -0.024 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 93 Average Difference: -0.183 +/- 0.518 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.569 -0.239 RESID 85 (E): CA 56.443 56.443 55.789 0.654 RESID 85 (E): CB 36.172 36.172 30.731 5.441 RESID 86 (N): N 119.520 119.520 117.857 1.663 RESID 86 (N): HA 4.698 4.698 4.545 0.153 RESID 86 (N): CA 53.187 53.187 53.958 -0.770 RESID 86 (N): CB 39.214 39.214 38.322 0.892 RESID 86 (N): H 8.492 8.492 8.498 -0.006 RESID 87 (Y): N 121.070 121.070 117.094 3.976 RESID 87 (Y): HA 4.577 4.577 4.558 0.019 RESID 87 (Y): CA 57.914 57.914 56.766 1.148 RESID 87 (Y): CB 38.717 38.717 40.839 -2.122 RESID 87 (Y): H 8.173 8.173 7.470 0.703 RESID 88 (D): N 121.903 121.903 119.658 2.245 RESID 88 (D): HA 4.590 4.590 4.520 0.070 RESID 88 (D): CA 54.121 54.121 55.630 -1.509 RESID 88 (D): CB 41.463 41.463 41.568 -0.104 RESID 88 (D): H 8.205 8.205 8.358 -0.153 RESID 89 (D): N 121.760 121.760 116.799 4.961 RESID 89 (D): HA 4.835 4.835 4.665 0.170 RESID 89 (D): CA 52.104 52.104 51.997 0.107 RESID 89 (D): CB 41.814 41.814 41.314 0.500 RESID 89 (D): H 8.035 8.035 8.023 0.012 RESID 90 (P): HA 4.448 4.448 4.285 0.163 RESID 90 (P): CA 63.833 63.833 64.070 -0.237 RESID 90 (P): CB 32.184 32.184 32.246 -0.062 RESID 91 (H): N 117.637 117.637 111.025 6.612 RESID 91 (H): HA 4.682 4.682 4.665 0.017 RESID 91 (H): CA 56.221 56.221 55.096 1.125 RESID 91 (H): CB 29.264 29.264 29.474 -0.210 RESID 91 (H): H 8.467 8.467 7.824 0.643 RESID 92 (K): N 121.067 121.067 122.502 -1.435 RESID 92 (K): HA 4.418 4.418 4.480 -0.062 RESID 92 (K): CA 56.110 56.110 56.396 -0.286 RESID 92 (K): CB 33.133 33.133 33.081 0.052 RESID 92 (K): H 7.923 7.923 7.998 -0.075 RESID 93 (T): N 119.990 119.990 112.686 7.304 RESID 93 (T): HA 4.541 4.541 4.674 -0.133 RESID 93 (T): CA 60.550 60.550 58.908 1.642 RESID 93 (T): CB 70.341 70.341 69.148 1.193 RESID 93 (T): H 8.105 8.105 8.181 -0.076 RESID 94 (P): HA 4.284 4.284 4.319 -0.035 RESID 94 (P): CA 62.477 62.477 63.022 -0.545 RESID 94 (P): CB 32.245 32.245 31.570 0.675 RESID 95 (A): N 121.588 121.588 120.244 1.344 RESID 95 (A): HA 1.942 1.942 3.029 -1.087 RESID 95 (A): CA 52.176 52.176 52.270 -0.094 RESID 95 (A): CB 19.077 19.077 17.567 1.510 RESID 95 (A): H 7.689 7.689 7.650 0.039 RESID 96 (S): N 115.382 115.382 113.674 1.708 RESID 96 (S): HA 4.972 4.972 4.638 0.334 RESID 96 (S): CA 53.248 53.248 56.070 -2.822 RESID 96 (S): CB 67.028 67.028 64.512 2.516 RESID 96 (S): H 6.513 6.513 7.684 -1.171 RESID 97 (P): HA 4.618 4.618 4.606 0.012 RESID 97 (P): CA 64.555 64.555 63.825 0.730 RESID 97 (P): CB 32.140 32.140 32.011 0.129 RESID 98 (V): N 119.140 119.140 118.211 0.929 RESID 98 (V): HA 5.052 5.052 5.135 -0.083 RESID 98 (V): CA 60.937 60.937 61.431 -0.494 RESID 98 (V): CB 31.783 31.783 34.682 -2.899 RESID 98 (V): H 8.573 8.573 7.670 0.903 RESID 99 (V): N 120.615 120.615 120.915 -0.300 RESID 99 (V): HA 4.972 4.972 4.742 0.230 RESID 99 (V): CA 59.440 59.440 59.748 -0.308 RESID 99 (V): CB 33.979 33.979 35.791 -1.812 RESID 99 (V): H 9.500 9.500 9.185 0.315 RESID 100 (H): N 125.469 125.469 123.614 1.855 RESID 100 (H): HA 5.324 5.324 5.298 0.026 RESID 100 (H): CA 54.340 54.340 53.792 0.548 RESID 100 (H): CB 34.115 34.115 33.240 0.875 RESID 100 (H): H 9.477 9.477 8.957 0.520 RESID 101 (I): N 128.404 128.404 124.794 3.610 RESID 101 (I): HA 5.213 5.213 4.928 0.285 RESID 101 (I): CA 59.309 59.309 59.021 0.288 RESID 101 (I): CB 38.955 38.955 38.888 0.067 RESID 101 (I): H 9.384 9.384 8.474 0.910 RESID 102 (R): N 123.920 123.920 121.687 2.233 RESID 102 (R): HA 5.130 5.130 4.768 0.362 RESID 102 (R): CA 54.218 54.218 54.541 -0.323 RESID 102 (R): CB 34.282 34.282 34.103 0.179 RESID 102 (R): H 8.972 8.972 9.017 -0.045 RESID 103 (G): N 108.133 108.133 108.241 -0.108 RESID 103 (G): CA 45.876 45.876 45.271 0.605 RESID 103 (G): H 9.082 9.082 8.784 0.298 RESID 104 (L): N 116.963 116.963 119.865 -2.902 RESID 104 (L): HA 4.256 4.256 4.259 -0.003 RESID 104 (L): CA 54.576 54.576 54.815 -0.239 RESID 104 (L): CB 42.832 42.832 42.403 0.429 RESID 104 (L): H 7.352 7.352 7.257 0.095 RESID 105 (I): N 115.391 115.391 115.752 -0.361 RESID 105 (I): HA 4.291 4.291 3.691 0.600 RESID 105 (I): CA 60.060 60.060 64.186 -4.126 RESID 105 (I): CB 39.592 39.592 38.055 1.537 RESID 105 (I): H 7.619 7.619 8.402 -0.783 RESID 106 (D): N 119.972 119.972 116.204 3.768 RESID 106 (D): HA 4.430 4.430 4.600 -0.170 RESID 106 (D): CA 55.770 55.770 54.304 1.466 RESID 106 (D): CB 41.147 41.147 42.455 -1.308 RESID 106 (D): H 7.998 7.998 8.012 -0.014 RESID 107 (G): N 109.601 109.601 108.576 1.025 RESID 107 (G): CA 45.444 45.444 44.943 0.501 RESID 107 (G): H 8.524 8.524 7.754 0.770 RESID 108 (V): N 120.038 120.038 120.394 -0.356 RESID 108 (V): HA 4.072 4.072 3.877 0.195 RESID 108 (V): CA 63.360 63.360 63.300 0.060 RESID 108 (V): CB 32.128 32.128 32.577 -0.449 RESID 108 (V): H 7.024 7.024 7.854 -0.830 RESID 109 (V): N 119.135 119.135 123.067 -3.932 RESID 109 (V): HA 4.799 4.799 4.395 0.404 RESID 109 (V): CA 59.127 59.127 60.732 -1.605 RESID 109 (V): CB 35.660 35.660 33.372 2.288 RESID 109 (V): H 8.880 8.880 8.113 0.767 RESID 110 (E): N 122.627 122.627 123.246 -0.619 RESID 110 (E): HA 3.607 3.607 3.957 -0.350 RESID 110 (E): CA 61.975 61.975 59.066 2.909 RESID 110 (E): CB 28.929 28.929 29.483 -0.554 RESID 110 (E): H 9.603 9.603 9.010 0.593 RESID 111 (A): N 118.291 118.291 118.422 -0.131 RESID 111 (A): HA 4.072 4.072 4.205 -0.133 RESID 111 (A): CA 55.422 55.422 53.652 1.770 RESID 111 (A): CB 18.647 18.647 18.331 0.317 RESID 111 (A): H 8.604 8.604 8.071 0.533 RESID 112 (D): N 115.647 115.647 119.234 -3.587 RESID 112 (D): HA 4.476 4.476 4.674 -0.198 RESID 112 (D): CA 57.490 57.490 56.132 1.358 RESID 112 (D): CB 42.002 42.002 41.684 0.318 RESID 112 (D): H 7.612 7.612 7.885 -0.273 RESID 113 (L): N 120.848 120.848 120.705 0.143 RESID 113 (L): HA 3.996 3.996 4.194 -0.198 RESID 113 (L): CA 57.822 57.822 57.770 0.052 RESID 113 (L): CB 41.117 41.117 42.172 -1.055 RESID 113 (L): H 7.319 7.319 7.448 -0.129 RESID 114 (V): N 118.911 118.911 118.034 0.877 RESID 114 (V): HA 3.368 3.368 3.560 -0.192 RESID 114 (V): CA 66.945 66.945 65.531 1.414 RESID 114 (V): CB 31.915 31.915 31.708 0.207 RESID 114 (V): H 7.856 7.856 7.357 0.499 RESID 115 (E): N 117.004 117.004 119.464 -2.460 RESID 115 (E): HA 3.976 3.976 4.151 -0.175 RESID 115 (E): CA 59.362 59.362 58.063 1.299 RESID 115 (E): CB 29.691 29.691 29.631 0.060 RESID 115 (E): H 8.067 8.067 8.200 -0.133 RESID 116 (A): N 116.819 116.819 119.878 -3.059 RESID 116 (A): HA 4.478 4.478 4.351 0.127 RESID 116 (A): CA 54.046 54.046 53.065 0.981 RESID 116 (A): CB 21.467 21.467 20.258 1.209 RESID 116 (A): H 7.115 7.115 7.493 -0.378 RESID 117 (L): N 114.158 114.158 116.870 -2.712 RESID 117 (L): HA 5.046 5.046 4.684 0.362 RESID 117 (L): CA 55.269 55.269 54.600 0.669 RESID 117 (L): CB 43.448 43.448 43.014 0.434 RESID 117 (L): H 7.827 7.827 7.607 0.220 RESID 118 (Q): N 118.824 118.824 119.043 -0.219 RESID 118 (Q): HA 4.682 4.682 4.412 0.270 RESID 118 (Q): CA 57.942 57.942 57.011 0.931 RESID 118 (Q): CB 26.773 26.773 27.975 -1.202 RESID 118 (Q): H 8.506 8.506 7.511 0.995 RESID 119 (E): N 117.865 117.865 118.361 -0.496 RESID 119 (E): HA 3.995 3.995 4.045 -0.050 RESID 119 (E): CA 57.622 57.622 56.943 0.679 RESID 119 (E): CB 29.050 29.050 29.088 -0.038 RESID 119 (E): H 7.928 7.928 7.824 0.104 RESID 120 (F): N 118.581 118.581 116.784 1.797 RESID 120 (F): HA 4.529 4.529 4.581 -0.052 RESID 120 (F): CA 59.579 59.579 58.386 1.193 RESID 120 (F): CB 38.359 38.359 40.569 -2.210 RESID 120 (F): H 7.791 7.791 7.523 0.268 RESID 121 (G): N 107.714 107.714 105.061 2.653 RESID 121 (G): CA 44.976 44.976 44.965 0.011 RESID 121 (G): H 7.475 7.475 7.436 0.039 RESID 122 (P): HA 4.595 4.595 4.711 -0.116 RESID 122 (P): CA 63.244 63.244 63.095 0.149 RESID 122 (P): CB 32.142 32.142 32.736 -0.594 RESID 123 (I): N 125.208 125.208 122.744 2.464 RESID 123 (I): HA 3.971 3.971 3.975 -0.004 RESID 123 (I): CA 61.760 61.760 60.195 1.565 RESID 123 (I): CB 40.972 40.972 40.782 0.190 RESID 123 (I): H 8.653 8.653 8.008 0.645 RESID 124 (S): N 122.827 122.827 121.103 1.724 RESID 124 (S): HA 4.651 4.651 4.517 0.134 RESID 124 (S): CA 59.320 59.320 58.533 0.787 RESID 124 (S): CB 64.823 64.823 65.051 -0.228 RESID 124 (S): H 9.281 9.281 8.925 0.356 RESID 125 (Y): N 121.148 121.148 118.316 2.832 RESID 125 (Y): HA 4.610 4.610 4.733 -0.123 RESID 125 (Y): CA 59.112 59.112 58.343 0.769 RESID 125 (Y): CB 42.865 42.865 41.663 1.202 RESID 125 (Y): H 7.947 7.947 7.901 0.046 RESID 126 (V): N 123.893 123.893 123.460 0.433 RESID 126 (V): HA 4.749 4.749 4.756 -0.007 RESID 126 (V): CA 60.531 60.531 60.303 0.228 RESID 126 (V): CB 35.693 35.693 35.732 -0.039 RESID 126 (V): H 7.443 7.443 7.199 0.244 RESID 127 (V): N 123.239 123.239 122.349 0.890 RESID 127 (V): HA 4.454 4.454 4.418 0.036 RESID 127 (V): CA 61.115 61.115 59.435 1.679 RESID 127 (V): CB 35.840 35.840 35.454 0.386 RESID 127 (V): H 8.917 8.917 8.762 0.155 RESID 128 (V): N 125.271 125.271 124.784 0.487 RESID 128 (V): HA 4.261 4.261 4.327 -0.066 RESID 128 (V): CA 61.668 61.668 60.856 0.812 RESID 128 (V): CB 33.172 33.172 35.372 -2.200 RESID 128 (V): H 8.841 8.841 8.394 0.447 RESID 129 (M): N 125.802 125.802 123.095 2.707 RESID 129 (M): CB 32.578 32.578 33.992 -1.414 RESID 129 (M): H 8.705 8.705 9.009 -0.304 RESID 130 (P): HA 4.316 4.316 4.261 0.055 RESID 130 (P): CA 65.571 65.571 64.647 0.924 RESID 130 (P): CB 32.551 32.551 31.799 0.752 RESID 131 (K): HA 4.202 4.202 4.325 -0.123 RESID 131 (K): CA 58.686 58.686 57.401 1.285 RESID 132 (K): N 114.460 114.460 117.822 -3.362 RESID 132 (K): HA 4.503 4.503 4.519 -0.016 RESID 132 (K): CA 54.749 54.749 55.042 -0.293 RESID 132 (K): H 7.347 7.347 7.575 -0.228 RESID 133 (R): N 116.946 116.946 118.643 -1.697 RESID 133 (R): HA 3.941 3.941 3.962 -0.021 RESID 133 (R): CA 57.509 57.509 56.994 0.515 RESID 133 (R): CB 27.806 27.806 28.436 -0.630 RESID 133 (R): H 8.089 8.089 7.850 0.239 RESID 134 (Q): N 113.755 113.755 115.067 -1.312 RESID 134 (Q): HA 5.410 5.410 5.039 0.371 RESID 134 (Q): CA 53.558 53.558 54.430 -0.872 RESID 134 (Q): CB 35.763 35.763 34.345 1.418 RESID 134 (Q): H 7.355 7.355 7.784 -0.429 RESID 135 (A): N 119.434 119.434 120.399 -0.965 RESID 135 (A): HA 5.095 5.095 5.255 -0.160 RESID 135 (A): CA 51.360 51.360 51.118 0.242 RESID 135 (A): CB 24.882 24.882 22.429 2.453 RESID 135 (A): H 8.985 8.985 8.036 0.949 RESID 136 (L): N 119.835 119.835 120.110 -0.275 RESID 136 (L): HA 5.473 5.473 5.378 0.095 RESID 136 (L): CA 53.880 53.880 54.030 -0.150 RESID 136 (L): CB 46.228 46.228 47.377 -1.149 RESID 136 (L): H 9.024 9.024 8.670 0.354 RESID 137 (V): N 121.279 121.279 122.700 -1.421 RESID 137 (V): HA 4.418 4.418 4.718 -0.300 RESID 137 (V): CA 61.158 61.158 60.515 0.643 RESID 137 (V): CB 34.897 34.897 36.216 -1.319 RESID 137 (V): H 8.870 8.870 9.096 -0.226 RESID 138 (E): N 129.089 129.089 125.043 4.046 RESID 138 (E): HA 5.008 5.008 5.237 -0.229 RESID 138 (E): CA 54.460 54.460 54.142 0.318 RESID 138 (E): CB 32.984 32.984 33.506 -0.522 RESID 138 (E): H 9.263 9.263 8.927 0.336 RESID 139 (F): N 129.049 129.049 125.810 3.239 RESID 139 (F): HA 4.613 4.613 4.693 -0.080 RESID 139 (F): CA 60.037 60.037 58.734 1.303 RESID 139 (F): CB 39.579 39.579 40.317 -0.738 RESID 139 (F): H 9.440 9.440 9.494 -0.054 RESID 140 (E): N 119.820 119.820 121.401 -1.581 RESID 140 (E): HA 4.042 4.042 4.242 -0.200 RESID 140 (E): CA 59.264 59.264 57.933 1.331 RESID 140 (E): CB 30.871 30.871 30.689 0.182 RESID 140 (E): H 8.695 8.695 8.750 -0.055 RESID 141 (D): N 115.192 115.192 116.082 -0.890 RESID 141 (D): HA 4.955 4.955 4.735 0.220 RESID 141 (D): CA 52.439 52.439 53.414 -0.975 RESID 141 (D): CB 45.696 45.696 43.541 2.155 RESID 141 (D): H 8.577 8.577 7.760 0.817 RESID 142 (V): N 122.159 122.159 124.286 -2.127 RESID 142 (V): HA 3.805 3.805 4.010 -0.205 RESID 142 (V): CA 64.988 64.988 64.209 0.779 RESID 142 (V): CB 32.146 32.146 32.272 -0.126 RESID 142 (V): H 8.570 8.570 8.662 -0.092 RESID 143 (L): N 121.632 121.632 120.413 1.219 RESID 143 (L): HA 4.016 4.016 4.305 -0.289 RESID 143 (L): CA 58.403 58.403 56.735 1.668 RESID 143 (L): CB 41.287 41.287 41.585 -0.298 RESID 143 (L): H 8.495 8.495 8.803 -0.308 RESID 144 (G): N 105.889 105.889 106.301 -0.412 RESID 144 (G): CA 47.195 47.195 46.788 0.407 RESID 144 (G): H 7.701 7.701 7.653 0.048 RESID 145 (A): N 122.148 122.148 120.898 1.250 RESID 145 (A): HA 3.330 3.330 3.455 -0.125 RESID 145 (A): CA 54.949 54.949 53.693 1.256 RESID 145 (A): CB 20.889 20.889 18.585 2.304 RESID 145 (A): H 6.226 6.226 6.990 -0.764 RESID 146 (C): N 116.215 116.215 115.887 0.328 RESID 146 (C): HA 4.660 4.660 4.446 0.214 RESID 146 (C): CA 61.174 61.174 60.679 0.495 RESID 146 (C): CB 26.955 26.955 26.613 0.341 RESID 146 (C): H 8.716 8.716 7.786 0.930 RESID 147 (N): N 118.561 118.561 118.861 -0.300 RESID 147 (N): HA 4.466 4.466 4.638 -0.172 RESID 147 (N): CA 55.710 55.710 54.604 1.106 RESID 147 (N): CB 37.575 37.575 38.843 -1.268 RESID 147 (N): H 8.351 8.351 7.503 0.848 RESID 148 (A): N 123.316 123.316 121.006 2.310 RESID 148 (A): HA 2.352 2.352 2.532 -0.180 RESID 148 (A): CA 54.906 54.906 53.703 1.203 RESID 148 (A): CB 18.140 18.140 18.616 -0.476 RESID 148 (A): H 7.462 7.462 7.029 0.433 RESID 149 (V): N 117.650 117.650 116.989 0.661 RESID 149 (V): HA 3.157 3.157 3.660 -0.503 RESID 149 (V): CA 67.158 67.158 64.549 2.609 RESID 149 (V): CB 31.433 31.433 31.184 0.249 RESID 149 (V): H 8.345 8.345 7.135 1.210 RESID 150 (N): N 117.987 117.987 117.477 0.510 RESID 150 (N): HA 4.518 4.518 4.447 0.071 RESID 150 (N): CA 56.019 56.019 55.425 0.594 RESID 150 (N): CB 41.264 41.264 38.485 2.779 RESID 150 (N): H 8.855 8.855 7.901 0.954 RESID 151 (Y): N 122.624 122.624 119.135 3.489 RESID 151 (Y): HA 4.195 4.195 4.471 -0.276 RESID 151 (Y): CA 62.179 62.179 60.165 2.014 RESID 151 (Y): CB 39.295 39.295 39.421 -0.126 RESID 151 (Y): H 8.000 8.000 7.374 0.626 RESID 152 (A): N 120.330 120.330 120.025 0.305 RESID 152 (A): HA 4.540 4.540 4.649 -0.109 RESID 152 (A): CA 52.702 52.702 52.736 -0.034 RESID 152 (A): CB 18.676 18.676 18.590 0.086 RESID 152 (A): H 8.070 8.070 7.447 0.623 RESID 153 (A): N 120.188 120.188 119.767 0.421 RESID 153 (A): HA 4.138 4.138 4.326 -0.188 RESID 153 (A): CA 55.003 55.003 53.808 1.195 RESID 153 (A): CB 18.465 18.465 19.300 -0.835 RESID 153 (A): H 7.500 7.500 7.778 -0.278 RESID 154 (D): N 113.070 113.070 115.746 -2.676 RESID 154 (D): HA 4.919 4.919 4.656 0.263 RESID 154 (D): CA 54.040 54.040 54.041 -0.000 RESID 154 (D): H 7.129 7.129 7.795 -0.666 RESID 155 (N): N 117.983 117.983 117.246 0.737 RESID 155 (N): HA 4.778 4.778 5.006 -0.228 RESID 155 (N): CA 52.150 52.150 52.303 -0.153 RESID 155 (N): CB 42.477 42.477 42.049 0.428 RESID 155 (N): H 7.713 7.713 7.587 0.126 RESID 156 (Q): N 117.303 117.303 117.678 -0.375 RESID 156 (Q): HA 4.409 4.409 4.323 0.086 RESID 156 (Q): CA 55.410 55.410 55.139 0.271 RESID 156 (Q): CB 30.636 30.636 30.605 0.031 RESID 156 (Q): H 8.176 8.176 8.320 -0.144 RESID 157 (I): N 125.455 125.455 122.751 2.704 RESID 157 (I): HA 4.413 4.413 4.661 -0.248 RESID 157 (I): CA 61.461 61.461 59.187 2.274 RESID 157 (I): CB 39.105 39.105 41.049 -1.944 RESID 157 (I): H 8.918 8.918 8.444 0.474 RESID 158 (Y): N 126.365 126.365 126.392 -0.027 RESID 158 (Y): HA 4.683 4.683 4.790 -0.107 RESID 158 (Y): CA 57.241 57.241 59.318 -2.077 RESID 158 (Y): CB 40.645 40.645 39.913 0.732 RESID 158 (Y): H 8.733 8.733 8.780 -0.047 RESID 159 (I): N 121.220 121.220 119.296 1.924 RESID 159 (I): HA 4.255 4.255 4.277 -0.022 RESID 159 (I): CA 60.130 60.130 61.055 -0.925 RESID 159 (I): CB 38.977 38.977 40.874 -1.897 RESID 159 (I): H 8.852 8.852 7.918 0.934 RESID 160 (A): N 131.890 131.890 120.266 11.624 RESID 160 (A): HA 4.108 4.108 4.646 -0.538 RESID 160 (A): CA 53.085 53.085 51.985 1.100 RESID 160 (A): CB 17.504 17.504 20.071 -2.567 RESID 160 (A): H 9.677 9.677 7.798 1.879 RESID 161 (G): N 101.533 101.533 105.352 -3.819 RESID 161 (G): CA 45.469 45.469 44.975 0.494 RESID 161 (G): H 8.674 8.674 8.203 0.471 RESID 162 (H): N 120.337 120.337 118.179 2.158 RESID 162 (H): HA 5.189 5.189 5.119 0.070 RESID 162 (H): CA 53.969 53.969 53.794 0.175 RESID 162 (H): CB 32.597 32.597 31.141 1.456 RESID 162 (H): H 7.966 7.966 7.899 0.067 RESID 163 (P): HA 4.268 4.268 3.548 0.720 RESID 163 (P): CA 63.310 63.310 62.394 0.916 RESID 163 (P): CB 32.169 32.169 32.097 0.072 RESID 164 (A): N 124.745 124.745 121.704 3.041 RESID 164 (A): HA 4.592 4.592 4.349 0.243 RESID 164 (A): CA 50.294 50.294 51.083 -0.789 RESID 164 (A): CB 22.720 22.720 21.790 0.930 RESID 164 (A): H 8.036 8.036 7.936 0.100 RESID 165 (F): N 118.002 118.002 115.871 2.131 RESID 165 (F): HA 4.960 4.960 4.924 0.036 RESID 165 (F): CA 57.221 57.221 57.286 -0.065 RESID 165 (F): CB 40.963 40.963 43.721 -2.758 RESID 165 (F): H 8.223 8.223 8.757 -0.534 RESID 166 (V): N 121.502 121.502 120.599 0.903 RESID 166 (V): HA 4.895 4.895 5.178 -0.283 RESID 166 (V): CA 60.829 60.829 60.635 0.194 RESID 166 (V): CB 34.855 34.855 35.117 -0.262 RESID 166 (V): H 8.614 8.614 8.639 -0.025 RESID 167 (N): N 121.446 121.446 124.343 -2.897 RESID 167 (N): HA 4.777 4.777 4.816 -0.039 RESID 167 (N): CA 51.961 51.961 52.731 -0.770 RESID 167 (N): CB 42.575 42.575 42.126 0.449 RESID 167 (N): H 8.360 8.360 8.815 -0.455 RESID 168 (Y): N 120.459 120.459 120.889 -0.430 RESID 168 (Y): HA 4.743 4.743 4.970 -0.227 RESID 168 (Y): CA 60.088 60.088 55.258 4.830 RESID 168 (Y): CB 39.235 39.235 38.628 0.607 RESID 168 (Y): H 8.506 8.506 8.592 -0.086 RESID 169 (S): N 115.466 115.466 118.846 -3.380 RESID 169 (S): HA 4.791 4.791 4.609 0.182 RESID 169 (S): CA 56.439 56.439 58.365 -1.926 RESID 169 (S): CB 64.082 64.082 64.866 -0.784 RESID 169 (S): H 8.918 8.918 8.407 0.511 RESID 170 (T): HA 4.173 4.173 4.037 0.136 RESID 170 (T): CA 63.884 63.884 63.811 0.073 RESID 170 (T): CB 69.038 69.038 68.320 0.718 RESID 171 (S): N 119.092 119.092 114.205 4.887 RESID 171 (S): HA 4.522 4.522 4.708 -0.186 RESID 171 (S): CA 58.398 58.398 57.374 1.024 RESID 171 (S): CB 64.162 64.162 64.220 -0.058 RESID 171 (S): H 8.663 8.663 7.623 1.040 RESID 172 (Q): N 121.211 121.211 119.237 1.974 RESID 172 (Q): HA 4.447 4.447 4.601 -0.154 RESID 172 (Q): CA 55.788 55.788 55.497 0.291 RESID 172 (Q): CB 29.287 29.287 30.419 -1.132 RESID 172 (Q): H 8.687 8.687 8.858 -0.171 RESID 173 (K): N 116.453 116.453 120.230 -3.777 RESID 173 (K): HA 4.131 4.131 4.704 -0.573 RESID 173 (K): CA 55.751 55.751 56.025 -0.274 RESID 173 (K): CB 35.581 35.581 35.139 0.442 RESID 173 (K): H 7.513 7.513 7.477 0.036 RESID 174 (I): N 124.969 124.969 126.202 -1.233 RESID 174 (I): HA 3.834 3.834 4.315 -0.481 RESID 174 (I): CA 63.040 63.040 61.163 1.877 RESID 174 (I): CB 38.760 38.760 39.177 -0.417 RESID 174 (I): H 8.701 8.701 9.042 -0.341 RESID 175 (S): N 124.113 124.113 120.191 3.922 RESID 175 (S): H 8.692 8.692 8.495 0.197 RESID 176 (R): N 125.524 125.524 119.642 5.882 RESID 176 (R): HA 4.702 4.702 4.058 0.644 RESID 176 (R): CA 53.538 53.538 55.813 -2.275 RESID 176 (R): CB 30.088 30.088 28.562 1.526 RESID 176 (R): H 8.379 8.379 8.678 -0.299 RESID 177 (P): HA 4.343 4.343 3.355 0.988 RESID 177 (P): CA 63.660 63.660 62.524 1.136 RESID 177 (P): CB 32.134 32.134 29.580 2.554 RESID 178 (G): N 109.773 109.773 114.581 -4.808 RESID 178 (G): CA 45.400 45.400 45.213 0.187 RESID 178 (G): H 8.520 8.520 8.189 0.331 RESID 179 (D): N 120.705 120.705 119.833 0.872 RESID 179 (D): HA 4.664 4.664 4.741 -0.077 RESID 179 (D): CA 54.630 54.630 53.871 0.759 RESID 179 (D): CB 41.275 41.275 41.123 0.152 RESID 179 (D): H 8.113 8.113 7.726 0.387 RESID 180 (S): N 115.491 115.491 115.795 -0.304 RESID 180 (S): HA 4.510 4.510 4.372 0.138 RESID 180 (S): CA 58.400 58.400 59.012 -0.612 RESID 180 (S): CB 64.095 64.095 64.009 0.086 RESID 180 (S): H 8.278 8.278 8.066 0.212 RESID 181 (D): N 122.472 122.472 120.356 2.116 RESID 181 (D): HA 4.690 4.690 5.058 -0.367 RESID 181 (D): CA 54.614 54.614 53.359 1.255 RESID 181 (D): CB 41.303 41.303 42.890 -1.587 RESID 181 (D): H 8.371 8.371 8.407 -0.036 RESID 182 (D): N 121.277 121.277 119.409 1.868 RESID 182 (D): HA 4.661 4.661 5.133 -0.472 RESID 182 (D): CA 54.668 54.668 53.442 1.226 RESID 182 (D): CB 41.275 41.275 42.910 -1.635 RESID 182 (D): H 8.323 8.323 8.777 -0.454 RESID 183 (S): N 116.407 116.407 117.320 -0.913 RESID 183 (S): HA 4.426 4.426 4.591 -0.165 RESID 183 (S): CA 59.256 59.256 58.121 1.135 RESID 183 (S): CB 63.865 63.865 64.694 -0.829 RESID 183 (S): H 8.321 8.321 8.353 -0.032 RESID 184 (R): N 122.019 122.019 121.941 0.078 RESID 184 (R): HA 4.420 4.420 4.705 -0.285 RESID 184 (R): CA 56.430 56.430 55.556 0.874 RESID 184 (R): CB 30.629 30.629 31.563 -0.934 RESID 184 (R): H 8.161 8.161 8.552 -0.391 RESID 185 (S): N 116.571 116.571 117.052 -0.481 RESID 185 (S): HA 4.527 4.527 4.441 0.086 RESID 185 (S): CA 58.450 58.450 58.442 0.008 RESID 185 (S): CB 63.868 63.868 63.266 0.602 RESID 185 (S): H 8.243 8.243 8.632 -0.389 RESID 186 (V): N 120.922 120.922 116.486 4.436 RESID 186 (V): HA 4.230 4.230 4.389 -0.159 RESID 186 (V): CA 62.440 62.440 60.575 1.865 RESID 186 (V): CB 32.801 32.801 34.639 -1.838 RESID 186 (V): H 8.082 8.082 7.181 0.901 RESID 187 (N): N 122.174 122.174 118.723 3.451 RESID 187 (N): HA 4.864 4.864 4.503 0.361 RESID 187 (N): CA 53.390 53.390 54.454 -1.064 RESID 187 (N): CB 39.361 39.361 37.733 1.627 RESID 187 (N): H 8.431 8.431 9.029 -0.598 N HA C CA CB H RESID 86 (N): 1.663 0.153 ----- -0.770 0.892 -0.006 RESID 87 (Y): 3.976 0.019 ----- 1.148 -2.122 0.703 RESID 88 (D): 2.245 0.070 ----- -1.509 -0.104 -0.153 RESID 89 (D): 4.961 0.170 ----- 0.107 0.500 0.012 RESID 90 (P): ----- 0.163 ----- -0.237 -0.062 ----- RESID 91 (H): 6.612 0.017 ----- 1.125 -0.210 0.643 RESID 92 (K): -1.435 -0.062 ----- -0.286 0.052 -0.075 RESID 93 (T): 7.304 -0.133 ----- 1.642 1.193 -0.076 RESID 94 (P): ----- -0.035 ----- -0.545 0.675 ----- RESID 95 (A): 1.344 -1.087 ----- -0.094 1.510 0.039 RESID 96 (S): 1.708 0.334 ----- -2.822 2.516 -1.171 RESID 97 (P): ----- 0.012 ----- 0.730 0.129 ----- RESID 98 (V): 0.929 -0.083 ----- -0.494 -2.899 0.903 RESID 99 (V): -0.300 0.230 ----- -0.308 -1.812 0.315 RESID 100 (H): 1.855 0.026 ----- 0.548 0.875 0.520 RESID 101 (I): 3.610 0.285 ----- 0.288 0.067 0.910 RESID 102 (R): 2.233 0.362 ----- -0.323 0.179 -0.045 RESID 103 (G): -0.108 ----- ----- 0.605 ----- 0.298 RESID 104 (L): -2.902 -0.003 ----- -0.239 0.429 0.095 RESID 105 (I): -0.361 0.600 ----- -4.126 1.537 -0.783 RESID 106 (D): 3.768 -0.170 ----- 1.466 -1.308 -0.014 RESID 107 (G): 1.025 ----- ----- 0.501 ----- 0.770 RESID 108 (V): -0.356 0.195 ----- 0.060 -0.449 -0.830 RESID 109 (V): -3.932 0.404 ----- -1.605 2.288 0.767 RESID 110 (E): -0.619 -0.350 ----- 2.909 -0.554 0.593 RESID 111 (A): -0.131 -0.133 ----- 1.770 0.317 0.533 RESID 112 (D): -3.587 -0.198 ----- 1.358 0.318 -0.273 RESID 113 (L): 0.143 -0.198 ----- 0.052 -1.055 -0.129 RESID 114 (V): 0.877 -0.192 ----- 1.414 0.207 0.499 RESID 115 (E): -2.460 -0.175 ----- 1.299 0.060 -0.133 RESID 116 (A): -3.059 0.127 ----- 0.981 1.209 -0.378 RESID 117 (L): -2.712 0.362 ----- 0.669 0.434 0.220 RESID 118 (Q): -0.219 0.270 ----- 0.931 -1.202 0.995 RESID 119 (E): -0.496 -0.050 ----- 0.679 -0.038 0.104 RESID 120 (F): 1.797 -0.052 ----- 1.193 -2.210 0.268 RESID 121 (G): 2.653 ----- ----- 0.011 ----- 0.039 RESID 122 (P): ----- -0.116 ----- 0.149 -0.594 ----- RESID 123 (I): 2.464 -0.004 ----- 1.565 0.190 0.645 RESID 124 (S): 1.724 0.134 ----- 0.787 -0.228 0.356 RESID 125 (Y): 2.832 -0.123 ----- 0.769 1.202 0.046 RESID 126 (V): 0.433 -0.007 ----- 0.228 -0.039 0.244 RESID 127 (V): 0.890 0.036 ----- 1.679 0.386 0.155 RESID 128 (V): 0.487 -0.066 ----- 0.812 -2.200 0.447 RESID 129 (M): 2.707 ----- ----- ----- -1.414 -0.304 RESID 130 (P): ----- 0.055 ----- 0.924 0.752 ----- RESID 131 (K): ----- -0.123 ----- 1.285 ----- ----- RESID 132 (K): -3.362 -0.016 ----- -0.293 ----- -0.228 RESID 133 (R): -1.697 -0.021 ----- 0.515 -0.630 0.239 RESID 134 (Q): -1.312 0.371 ----- -0.872 1.418 -0.429 RESID 135 (A): -0.965 -0.160 ----- 0.242 2.453 0.949 RESID 136 (L): -0.275 0.095 ----- -0.150 -1.149 0.354 RESID 137 (V): -1.421 -0.300 ----- 0.643 -1.319 -0.226 RESID 138 (E): 4.046 -0.229 ----- 0.318 -0.522 0.336 RESID 139 (F): 3.239 -0.080 ----- 1.303 -0.738 -0.054 RESID 140 (E): -1.581 -0.200 ----- 1.331 0.182 -0.055 RESID 141 (D): -0.890 0.220 ----- -0.975 2.155 0.817 RESID 142 (V): -2.127 -0.205 ----- 0.779 -0.126 -0.092 RESID 143 (L): 1.219 -0.289 ----- 1.668 -0.298 -0.308 RESID 144 (G): -0.412 ----- ----- 0.407 ----- 0.048 RESID 145 (A): 1.250 -0.125 ----- 1.256 2.304 -0.764 RESID 146 (C): 0.328 0.214 ----- 0.495 0.341 0.930 RESID 147 (N): -0.300 -0.172 ----- 1.106 -1.268 0.848 RESID 148 (A): 2.310 -0.180 ----- 1.203 -0.476 0.433 RESID 149 (V): 0.661 -0.503 ----- 2.609 0.249 1.210 RESID 150 (N): 0.510 0.071 ----- 0.594 2.779 0.954 RESID 151 (Y): 3.489 -0.276 ----- 2.014 -0.126 0.626 RESID 152 (A): 0.305 -0.109 ----- -0.034 0.086 0.623 RESID 153 (A): 0.421 -0.188 ----- 1.195 -0.835 -0.278 RESID 154 (D): -2.676 0.263 ----- -0.000 ----- -0.666 RESID 155 (N): 0.737 -0.228 ----- -0.153 0.428 0.126 RESID 156 (Q): -0.375 0.086 ----- 0.271 0.031 -0.144 RESID 157 (I): 2.704 -0.248 ----- 2.274 -1.944 0.474 RESID 158 (Y): -0.027 -0.107 ----- -2.077 0.732 -0.047 RESID 159 (I): 1.924 -0.022 ----- -0.925 -1.897 0.934 RESID 160 (A): 11.624 -0.538 ----- 1.100 -2.567 1.879 RESID 161 (G): -3.819 ----- ----- 0.494 ----- 0.471 RESID 162 (H): 2.158 0.070 ----- 0.175 1.456 0.067 RESID 163 (P): ----- 0.720 ----- 0.916 0.072 ----- RESID 164 (A): 3.041 0.243 ----- -0.789 0.930 0.100 RESID 165 (F): 2.131 0.036 ----- -0.065 -2.758 -0.534 RESID 166 (V): 0.903 -0.283 ----- 0.194 -0.262 -0.025 RESID 167 (N): -2.897 -0.039 ----- -0.770 0.449 -0.455 RESID 168 (Y): -0.430 -0.227 ----- 4.830 0.607 -0.086 RESID 169 (S): -3.380 0.182 ----- -1.926 -0.784 0.511 RESID 170 (T): ----- 0.136 ----- 0.073 0.718 ----- RESID 171 (S): 4.887 -0.186 ----- 1.024 -0.058 1.040 RESID 172 (Q): 1.974 -0.154 ----- 0.291 -1.132 -0.171 RESID 173 (K): -3.777 -0.573 ----- -0.274 0.442 0.036 RESID 174 (I): -1.233 -0.481 ----- 1.877 -0.417 -0.341 RESID 175 (S): 3.922 ----- ----- ----- ----- 0.197 RESID 176 (R): 5.882 0.644 ----- -2.275 1.526 -0.299 RESID 177 (P): ----- 0.988 ----- 1.136 2.554 ----- RESID 178 (G): -4.808 ----- ----- 0.187 ----- 0.331 RESID 179 (D): 0.872 -0.077 ----- 0.759 0.152 0.387 RESID 180 (S): -0.304 0.138 ----- -0.612 0.086 0.212 RESID 181 (D): 2.116 -0.367 ----- 1.255 -1.587 -0.036 RESID 182 (D): 1.868 -0.472 ----- 1.226 -1.635 -0.454 RESID 183 (S): -0.913 -0.165 ----- 1.135 -0.829 -0.032 RESID 184 (R): 0.078 -0.285 ----- 0.874 -0.934 -0.391 RESID 185 (S): -0.481 0.086 ----- 0.008 0.602 -0.389 RESID 186 (V): 4.436 -0.159 ----- 1.865 -1.838 0.901 RESID 187 (N): 3.451 0.361 ----- -1.064 1.627 -0.598 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 93 Average Difference: -0.759 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 107 Average Difference: 0.004 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 101 Average Difference: -0.429 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 93 Average Difference: -0.033 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 93 Average Difference: -0.169 +/- 0.519 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.495 -0.165 RESID 85 (E): CA 56.443 56.443 56.102 0.341 RESID 85 (E): CB 36.172 36.172 31.615 4.557 RESID 86 (N): N 119.520 119.520 119.317 0.203 RESID 86 (N): HA 4.698 4.698 4.586 0.112 RESID 86 (N): CA 53.187 53.187 52.218 0.969 RESID 86 (N): CB 39.214 39.214 39.758 -0.544 RESID 86 (N): H 8.492 8.492 8.353 0.139 RESID 87 (Y): N 121.070 121.070 118.766 2.304 RESID 87 (Y): HA 4.577 4.577 4.322 0.255 RESID 87 (Y): CA 57.914 57.914 59.155 -1.241 RESID 87 (Y): CB 38.717 38.717 39.064 -0.347 RESID 87 (Y): H 8.173 8.173 8.475 -0.302 RESID 88 (D): N 121.903 121.903 116.588 5.315 RESID 88 (D): HA 4.590 4.590 4.600 -0.010 RESID 88 (D): CA 54.121 54.121 53.510 0.612 RESID 88 (D): CB 41.463 41.463 42.837 -1.374 RESID 88 (D): H 8.205 8.205 7.568 0.637 RESID 89 (D): N 121.760 121.760 119.870 1.890 RESID 89 (D): HA 4.835 4.835 4.403 0.432 RESID 89 (D): CA 52.104 52.104 54.778 -2.674 RESID 89 (D): CB 41.814 41.814 40.371 1.443 RESID 89 (D): H 8.035 8.035 8.491 -0.456 RESID 90 (P): HA 4.448 4.448 4.239 0.209 RESID 90 (P): CA 63.833 63.833 64.485 -0.652 RESID 90 (P): CB 32.184 32.184 32.303 -0.119 RESID 91 (H): N 117.637 117.637 109.273 8.364 RESID 91 (H): HA 4.682 4.682 4.807 -0.125 RESID 91 (H): CA 56.221 56.221 55.145 1.076 RESID 91 (H): CB 29.264 29.264 29.709 -0.445 RESID 91 (H): H 8.467 8.467 7.668 0.799 RESID 92 (K): N 121.067 121.067 121.785 -0.718 RESID 92 (K): HA 4.418 4.418 4.361 0.057 RESID 92 (K): CA 56.110 56.110 57.083 -0.973 RESID 92 (K): CB 33.133 33.133 32.428 0.705 RESID 92 (K): H 7.923 7.923 7.941 -0.018 RESID 93 (T): N 119.990 119.990 112.162 7.828 RESID 93 (T): HA 4.541 4.541 4.481 0.060 RESID 93 (T): CA 60.550 60.550 60.110 0.440 RESID 93 (T): CB 70.341 70.341 69.022 1.319 RESID 93 (T): H 8.105 8.105 7.436 0.669 RESID 94 (P): HA 4.284 4.284 4.302 -0.018 RESID 94 (P): CA 62.477 62.477 63.178 -0.701 RESID 94 (P): CB 32.245 32.245 31.926 0.319 RESID 95 (A): N 121.588 121.588 120.280 1.308 RESID 95 (A): HA 1.942 1.942 3.039 -1.097 RESID 95 (A): CA 52.176 52.176 52.316 -0.140 RESID 95 (A): CB 19.077 19.077 17.506 1.571 RESID 95 (A): H 7.689 7.689 7.666 0.023 RESID 96 (S): N 115.382 115.382 113.669 1.713 RESID 96 (S): HA 4.972 4.972 4.677 0.295 RESID 96 (S): CA 53.248 53.248 56.058 -2.810 RESID 96 (S): CB 67.028 67.028 64.571 2.457 RESID 96 (S): H 6.513 6.513 7.757 -1.244 RESID 97 (P): HA 4.618 4.618 4.531 0.087 RESID 97 (P): CA 64.555 64.555 63.739 0.816 RESID 97 (P): CB 32.140 32.140 31.913 0.227 RESID 98 (V): N 119.140 119.140 117.508 1.632 RESID 98 (V): HA 5.052 5.052 5.221 -0.169 RESID 98 (V): CA 60.937 60.937 60.476 0.461 RESID 98 (V): CB 31.783 31.783 34.569 -2.785 RESID 98 (V): H 8.573 8.573 7.649 0.924 RESID 99 (V): N 120.615 120.615 118.005 2.610 RESID 99 (V): HA 4.972 4.972 4.825 0.147 RESID 99 (V): CA 59.440 59.440 59.407 0.033 RESID 99 (V): CB 33.979 33.979 35.643 -1.664 RESID 99 (V): H 9.500 9.500 9.154 0.346 RESID 100 (H): N 125.469 125.469 122.971 2.498 RESID 100 (H): HA 5.324 5.324 5.407 -0.083 RESID 100 (H): CA 54.340 54.340 53.752 0.588 RESID 100 (H): CB 34.115 34.115 33.414 0.701 RESID 100 (H): H 9.477 9.477 8.965 0.512 RESID 101 (I): N 128.404 128.404 124.697 3.707 RESID 101 (I): HA 5.213 5.213 4.962 0.251 RESID 101 (I): CA 59.309 59.309 58.992 0.317 RESID 101 (I): CB 38.955 38.955 38.997 -0.042 RESID 101 (I): H 9.384 9.384 8.449 0.935 RESID 102 (R): N 123.920 123.920 121.439 2.481 RESID 102 (R): HA 5.130 5.130 4.770 0.360 RESID 102 (R): CA 54.218 54.218 54.567 -0.349 RESID 102 (R): CB 34.282 34.282 34.103 0.179 RESID 102 (R): H 8.972 8.972 9.048 -0.076 RESID 103 (G): N 108.133 108.133 108.604 -0.471 RESID 103 (G): CA 45.876 45.876 45.182 0.694 RESID 103 (G): H 9.082 9.082 8.773 0.309 RESID 104 (L): N 116.963 116.963 119.783 -2.820 RESID 104 (L): HA 4.256 4.256 4.250 0.006 RESID 104 (L): CA 54.576 54.576 54.827 -0.251 RESID 104 (L): CB 42.832 42.832 42.338 0.494 RESID 104 (L): H 7.352 7.352 7.275 0.077 RESID 105 (I): N 115.391 115.391 115.826 -0.435 RESID 105 (I): HA 4.291 4.291 3.684 0.607 RESID 105 (I): CA 60.060 60.060 64.140 -4.080 RESID 105 (I): CB 39.592 39.592 38.055 1.537 RESID 105 (I): H 7.619 7.619 8.397 -0.778 RESID 106 (D): N 119.972 119.972 116.166 3.806 RESID 106 (D): HA 4.430 4.430 4.595 -0.165 RESID 106 (D): CA 55.770 55.770 54.256 1.514 RESID 106 (D): CB 41.147 41.147 42.522 -1.375 RESID 106 (D): H 7.998 7.998 8.002 -0.004 RESID 107 (G): N 109.601 109.601 108.616 0.985 RESID 107 (G): CA 45.444 45.444 44.961 0.483 RESID 107 (G): H 8.524 8.524 7.652 0.872 RESID 108 (V): N 120.038 120.038 118.302 1.736 RESID 108 (V): HA 4.072 4.072 3.979 0.093 RESID 108 (V): CA 63.360 63.360 62.445 0.915 RESID 108 (V): CB 32.128 32.128 32.510 -0.382 RESID 108 (V): H 7.024 7.024 7.703 -0.679 RESID 109 (V): N 119.135 119.135 119.587 -0.452 RESID 109 (V): HA 4.799 4.799 4.356 0.443 RESID 109 (V): CA 59.127 59.127 60.454 -1.327 RESID 109 (V): CB 35.660 35.660 33.223 2.437 RESID 109 (V): H 8.880 8.880 8.176 0.704 RESID 110 (E): N 122.627 122.627 122.774 -0.147 RESID 110 (E): HA 3.607 3.607 3.948 -0.341 RESID 110 (E): CA 61.975 61.975 59.123 2.852 RESID 110 (E): CB 28.929 28.929 29.437 -0.508 RESID 110 (E): H 9.603 9.603 9.003 0.600 RESID 111 (A): N 118.291 118.291 118.507 -0.216 RESID 111 (A): HA 4.072 4.072 4.178 -0.106 RESID 111 (A): CA 55.422 55.422 53.792 1.629 RESID 111 (A): CB 18.647 18.647 18.353 0.294 RESID 111 (A): H 8.604 8.604 8.112 0.492 RESID 112 (D): N 115.647 115.647 119.259 -3.612 RESID 112 (D): HA 4.476 4.476 4.620 -0.144 RESID 112 (D): CA 57.490 57.490 56.349 1.141 RESID 112 (D): CB 42.002 42.002 41.467 0.535 RESID 112 (D): H 7.612 7.612 7.954 -0.342 RESID 113 (L): N 120.848 120.848 120.577 0.271 RESID 113 (L): HA 3.996 3.996 4.213 -0.217 RESID 113 (L): CA 57.822 57.822 57.639 0.183 RESID 113 (L): CB 41.117 41.117 42.067 -0.950 RESID 113 (L): H 7.319 7.319 7.444 -0.125 RESID 114 (V): N 118.911 118.911 118.069 0.842 RESID 114 (V): HA 3.368 3.368 3.646 -0.278 RESID 114 (V): CA 66.945 66.945 65.465 1.480 RESID 114 (V): CB 31.915 31.915 31.509 0.406 RESID 114 (V): H 7.856 7.856 7.352 0.504 RESID 115 (E): N 117.004 117.004 119.235 -2.231 RESID 115 (E): HA 3.976 3.976 4.189 -0.213 RESID 115 (E): CA 59.362 59.362 58.169 1.193 RESID 115 (E): CB 29.691 29.691 29.257 0.434 RESID 115 (E): H 8.067 8.067 7.987 0.080 RESID 116 (A): N 116.819 116.819 120.016 -3.197 RESID 116 (A): HA 4.478 4.478 4.240 0.238 RESID 116 (A): CA 54.046 54.046 53.380 0.666 RESID 116 (A): CB 21.467 21.467 19.768 1.699 RESID 116 (A): H 7.115 7.115 7.501 -0.386 RESID 117 (L): N 114.158 114.158 117.354 -3.196 RESID 117 (L): HA 5.046 5.046 4.783 0.263 RESID 117 (L): CA 55.269 55.269 55.376 -0.107 RESID 117 (L): CB 43.448 43.448 43.369 0.079 RESID 117 (L): H 7.827 7.827 7.689 0.138 RESID 118 (Q): N 118.824 118.824 119.090 -0.266 RESID 118 (Q): HA 4.682 4.682 4.399 0.283 RESID 118 (Q): CA 57.942 57.942 57.051 0.891 RESID 118 (Q): CB 26.773 26.773 27.954 -1.181 RESID 118 (Q): H 8.506 8.506 7.466 1.040 RESID 119 (E): N 117.865 117.865 118.262 -0.397 RESID 119 (E): HA 3.995 3.995 4.035 -0.040 RESID 119 (E): CA 57.622 57.622 56.719 0.903 RESID 119 (E): CB 29.050 29.050 29.084 -0.034 RESID 119 (E): H 7.928 7.928 7.739 0.189 RESID 120 (F): N 118.581 118.581 117.390 1.191 RESID 120 (F): HA 4.529 4.529 4.978 -0.449 RESID 120 (F): CA 59.579 59.579 57.839 1.740 RESID 120 (F): CB 38.359 38.359 40.966 -2.607 RESID 120 (F): H 7.791 7.791 7.603 0.188 RESID 121 (G): N 107.714 107.714 105.366 2.348 RESID 121 (G): CA 44.976 44.976 45.088 -0.112 RESID 121 (G): H 7.475 7.475 7.547 -0.072 RESID 122 (P): HA 4.595 4.595 4.722 -0.127 RESID 122 (P): CA 63.244 63.244 63.072 0.172 RESID 122 (P): CB 32.142 32.142 32.729 -0.587 RESID 123 (I): N 125.208 125.208 122.835 2.373 RESID 123 (I): HA 3.971 3.971 3.995 -0.024 RESID 123 (I): CA 61.760 61.760 60.284 1.476 RESID 123 (I): CB 40.972 40.972 40.776 0.196 RESID 123 (I): H 8.653 8.653 8.041 0.612 RESID 124 (S): N 122.827 122.827 120.878 1.949 RESID 124 (S): HA 4.651 4.651 4.529 0.122 RESID 124 (S): CA 59.320 59.320 58.420 0.900 RESID 124 (S): CB 64.823 64.823 65.136 -0.313 RESID 124 (S): H 9.281 9.281 8.975 0.306 RESID 125 (Y): N 121.148 121.148 118.686 2.462 RESID 125 (Y): HA 4.610 4.610 4.752 -0.142 RESID 125 (Y): CA 59.112 59.112 58.297 0.815 RESID 125 (Y): CB 42.865 42.865 41.697 1.168 RESID 125 (Y): H 7.947 7.947 7.976 -0.029 RESID 126 (V): N 123.893 123.893 123.648 0.245 RESID 126 (V): HA 4.749 4.749 4.706 0.043 RESID 126 (V): CA 60.531 60.531 60.506 0.025 RESID 126 (V): CB 35.693 35.693 35.394 0.299 RESID 126 (V): H 7.443 7.443 7.267 0.176 RESID 127 (V): N 123.239 123.239 124.179 -0.940 RESID 127 (V): HA 4.454 4.454 4.391 0.063 RESID 127 (V): CA 61.115 61.115 60.254 0.862 RESID 127 (V): CB 35.840 35.840 36.225 -0.385 RESID 127 (V): H 8.917 8.917 8.683 0.234 RESID 128 (V): N 125.271 125.271 125.397 -0.126 RESID 128 (V): HA 4.261 4.261 4.368 -0.107 RESID 128 (V): CA 61.668 61.668 60.860 0.808 RESID 128 (V): CB 33.172 33.172 35.316 -2.144 RESID 128 (V): H 8.841 8.841 8.338 0.503 RESID 129 (M): N 125.802 125.802 123.299 2.503 RESID 129 (M): CB 32.578 32.578 34.053 -1.475 RESID 129 (M): H 8.705 8.705 8.888 -0.183 RESID 130 (P): HA 4.316 4.316 4.308 0.008 RESID 130 (P): CA 65.571 65.571 64.328 1.243 RESID 130 (P): CB 32.551 32.551 31.651 0.900 RESID 131 (K): HA 4.202 4.202 4.327 -0.125 RESID 131 (K): CA 58.686 58.686 56.639 2.047 RESID 132 (K): N 114.460 114.460 117.945 -3.485 RESID 132 (K): HA 4.503 4.503 4.499 0.004 RESID 132 (K): CA 54.749 54.749 55.251 -0.502 RESID 132 (K): H 7.347 7.347 7.751 -0.404 RESID 133 (R): N 116.946 116.946 118.582 -1.636 RESID 133 (R): HA 3.941 3.941 3.946 -0.005 RESID 133 (R): CA 57.509 57.509 57.155 0.354 RESID 133 (R): CB 27.806 27.806 28.402 -0.597 RESID 133 (R): H 8.089 8.089 8.068 0.021 RESID 134 (Q): N 113.755 113.755 114.859 -1.104 RESID 134 (Q): HA 5.410 5.410 5.049 0.361 RESID 134 (Q): CA 53.558 53.558 54.533 -0.975 RESID 134 (Q): CB 35.763 35.763 34.451 1.312 RESID 134 (Q): H 7.355 7.355 7.598 -0.243 RESID 135 (A): N 119.434 119.434 120.521 -1.087 RESID 135 (A): HA 5.095 5.095 5.306 -0.211 RESID 135 (A): CA 51.360 51.360 50.993 0.367 RESID 135 (A): CB 24.882 24.882 22.366 2.516 RESID 135 (A): H 8.985 8.985 8.021 0.964 RESID 136 (L): N 119.835 119.835 119.157 0.678 RESID 136 (L): HA 5.473 5.473 5.470 0.003 RESID 136 (L): CA 53.880 53.880 53.839 0.041 RESID 136 (L): CB 46.228 46.228 47.142 -0.914 RESID 136 (L): H 9.024 9.024 8.707 0.317 RESID 137 (V): N 121.279 121.279 119.966 1.313 RESID 137 (V): HA 4.418 4.418 4.631 -0.213 RESID 137 (V): CA 61.158 61.158 60.939 0.219 RESID 137 (V): CB 34.897 34.897 36.121 -1.224 RESID 137 (V): H 8.870 8.870 8.883 -0.013 RESID 138 (E): N 129.089 129.089 125.814 3.275 RESID 138 (E): HA 5.008 5.008 5.245 -0.237 RESID 138 (E): CA 54.460 54.460 54.087 0.374 RESID 138 (E): CB 32.984 32.984 33.234 -0.250 RESID 138 (E): H 9.263 9.263 8.906 0.357 RESID 139 (F): N 129.049 129.049 126.058 2.991 RESID 139 (F): HA 4.613 4.613 4.678 -0.065 RESID 139 (F): CA 60.037 60.037 58.971 1.066 RESID 139 (F): CB 39.579 39.579 40.264 -0.685 RESID 139 (F): H 9.440 9.440 9.528 -0.088 RESID 140 (E): N 119.820 119.820 121.280 -1.460 RESID 140 (E): HA 4.042 4.042 4.250 -0.208 RESID 140 (E): CA 59.264 59.264 57.898 1.367 RESID 140 (E): CB 30.871 30.871 30.702 0.169 RESID 140 (E): H 8.695 8.695 8.763 -0.068 RESID 141 (D): N 115.192 115.192 116.157 -0.965 RESID 141 (D): HA 4.955 4.955 4.735 0.220 RESID 141 (D): CA 52.439 52.439 53.392 -0.953 RESID 141 (D): CB 45.696 45.696 43.677 2.019 RESID 141 (D): H 8.577 8.577 7.744 0.833 RESID 142 (V): N 122.159 122.159 123.314 -1.155 RESID 142 (V): HA 3.805 3.805 4.016 -0.211 RESID 142 (V): CA 64.988 64.988 64.199 0.789 RESID 142 (V): CB 32.146 32.146 32.279 -0.133 RESID 142 (V): H 8.570 8.570 8.597 -0.027 RESID 143 (L): N 121.632 121.632 120.383 1.249 RESID 143 (L): HA 4.016 4.016 4.310 -0.294 RESID 143 (L): CA 58.403 58.403 56.805 1.598 RESID 143 (L): CB 41.287 41.287 41.556 -0.269 RESID 143 (L): H 8.495 8.495 8.826 -0.331 RESID 144 (G): N 105.889 105.889 106.438 -0.549 RESID 144 (G): CA 47.195 47.195 46.641 0.554 RESID 144 (G): H 7.701 7.701 7.625 0.076 RESID 145 (A): N 122.148 122.148 121.816 0.332 RESID 145 (A): HA 3.330 3.330 3.311 0.019 RESID 145 (A): CA 54.949 54.949 53.659 1.290 RESID 145 (A): CB 20.889 20.889 18.494 2.395 RESID 145 (A): H 6.226 6.226 7.178 -0.952 RESID 146 (C): N 116.215 116.215 116.827 -0.612 RESID 146 (C): HA 4.660 4.660 4.204 0.456 RESID 146 (C): CA 61.174 61.174 61.425 -0.251 RESID 146 (C): CB 26.955 26.955 27.839 -0.884 RESID 146 (C): H 8.716 8.716 7.643 1.073 RESID 147 (N): N 118.561 118.561 117.755 0.806 RESID 147 (N): HA 4.466 4.466 4.502 -0.036 RESID 147 (N): CA 55.710 55.710 54.684 1.026 RESID 147 (N): CB 37.575 37.575 38.763 -1.188 RESID 147 (N): H 8.351 8.351 7.749 0.602 RESID 148 (A): N 123.316 123.316 120.954 2.362 RESID 148 (A): HA 2.352 2.352 2.692 -0.340 RESID 148 (A): CA 54.906 54.906 53.532 1.374 RESID 148 (A): CB 18.140 18.140 18.967 -0.827 RESID 148 (A): H 7.462 7.462 7.020 0.442 RESID 149 (V): N 117.650 117.650 116.685 0.965 RESID 149 (V): HA 3.157 3.157 3.580 -0.423 RESID 149 (V): CA 67.158 67.158 64.088 3.071 RESID 149 (V): CB 31.433 31.433 31.389 0.044 RESID 149 (V): H 8.345 8.345 7.142 1.203 RESID 150 (N): N 117.987 117.987 118.124 -0.137 RESID 150 (N): HA 4.518 4.518 4.437 0.081 RESID 150 (N): CA 56.019 56.019 55.234 0.785 RESID 150 (N): CB 41.264 41.264 38.601 2.663 RESID 150 (N): H 8.855 8.855 7.591 1.264 RESID 151 (Y): N 122.624 122.624 118.618 4.006 RESID 151 (Y): HA 4.195 4.195 4.451 -0.256 RESID 151 (Y): CA 62.179 62.179 59.595 2.584 RESID 151 (Y): CB 39.295 39.295 39.086 0.209 RESID 151 (Y): H 8.000 8.000 7.375 0.625 RESID 152 (A): N 120.330 120.330 119.271 1.059 RESID 152 (A): HA 4.540 4.540 4.769 -0.229 RESID 152 (A): CA 52.702 52.702 52.247 0.455 RESID 152 (A): CB 18.676 18.676 18.963 -0.287 RESID 152 (A): H 8.070 8.070 7.476 0.594 RESID 153 (A): N 120.188 120.188 119.925 0.263 RESID 153 (A): HA 4.138 4.138 4.359 -0.221 RESID 153 (A): CA 55.003 55.003 53.777 1.226 RESID 153 (A): CB 18.465 18.465 19.289 -0.824 RESID 153 (A): H 7.500 7.500 7.818 -0.318 RESID 154 (D): N 113.070 113.070 116.032 -2.962 RESID 154 (D): HA 4.919 4.919 4.666 0.253 RESID 154 (D): CA 54.040 54.040 54.351 -0.311 RESID 154 (D): H 7.129 7.129 7.965 -0.836 RESID 155 (N): N 117.983 117.983 117.264 0.719 RESID 155 (N): HA 4.778 4.778 4.814 -0.036 RESID 155 (N): CA 52.150 52.150 52.109 0.041 RESID 155 (N): CB 42.477 42.477 39.952 2.525 RESID 155 (N): H 7.713 7.713 7.666 0.047 RESID 156 (Q): N 117.303 117.303 118.507 -1.204 RESID 156 (Q): HA 4.409 4.409 4.312 0.097 RESID 156 (Q): CA 55.410 55.410 55.109 0.301 RESID 156 (Q): CB 30.636 30.636 30.218 0.418 RESID 156 (Q): H 8.176 8.176 8.303 -0.127 RESID 157 (I): N 125.455 125.455 122.452 3.003 RESID 157 (I): HA 4.413 4.413 4.680 -0.267 RESID 157 (I): CA 61.461 61.461 59.184 2.277 RESID 157 (I): CB 39.105 39.105 40.995 -1.890 RESID 157 (I): H 8.918 8.918 8.373 0.545 RESID 158 (Y): N 126.365 126.365 125.826 0.539 RESID 158 (Y): HA 4.683 4.683 4.847 -0.164 RESID 158 (Y): CA 57.241 57.241 58.760 -1.519 RESID 158 (Y): CB 40.645 40.645 39.918 0.727 RESID 158 (Y): H 8.733 8.733 8.788 -0.055 RESID 159 (I): N 121.220 121.220 120.177 1.043 RESID 159 (I): HA 4.255 4.255 4.346 -0.091 RESID 159 (I): CA 60.130 60.130 61.513 -1.383 RESID 159 (I): CB 38.977 38.977 40.629 -1.652 RESID 159 (I): H 8.852 8.852 8.179 0.673 RESID 160 (A): N 131.890 131.890 119.390 12.500 RESID 160 (A): HA 4.108 4.108 4.632 -0.524 RESID 160 (A): CA 53.085 53.085 51.704 1.381 RESID 160 (A): CB 17.504 17.504 20.153 -2.649 RESID 160 (A): H 9.677 9.677 7.818 1.859 RESID 161 (G): N 101.533 101.533 105.355 -3.822 RESID 161 (G): CA 45.469 45.469 44.989 0.480 RESID 161 (G): H 8.674 8.674 8.204 0.470 RESID 162 (H): N 120.337 120.337 118.151 2.186 RESID 162 (H): HA 5.189 5.189 5.106 0.083 RESID 162 (H): CA 53.969 53.969 53.782 0.187 RESID 162 (H): CB 32.597 32.597 31.111 1.486 RESID 162 (H): H 7.966 7.966 7.901 0.065 RESID 163 (P): HA 4.268 4.268 3.653 0.615 RESID 163 (P): CA 63.310 63.310 62.398 0.912 RESID 163 (P): CB 32.169 32.169 32.038 0.131 RESID 164 (A): N 124.745 124.745 121.946 2.799 RESID 164 (A): HA 4.592 4.592 4.345 0.247 RESID 164 (A): CA 50.294 50.294 51.091 -0.797 RESID 164 (A): CB 22.720 22.720 21.858 0.862 RESID 164 (A): H 8.036 8.036 8.107 -0.071 RESID 165 (F): N 118.002 118.002 115.837 2.165 RESID 165 (F): HA 4.960 4.960 4.936 0.024 RESID 165 (F): CA 57.221 57.221 57.323 -0.102 RESID 165 (F): CB 40.963 40.963 43.766 -2.803 RESID 165 (F): H 8.223 8.223 8.818 -0.595 RESID 166 (V): N 121.502 121.502 120.822 0.680 RESID 166 (V): HA 4.895 4.895 5.278 -0.383 RESID 166 (V): CA 60.829 60.829 60.216 0.613 RESID 166 (V): CB 34.855 34.855 35.230 -0.375 RESID 166 (V): H 8.614 8.614 8.685 -0.071 RESID 167 (N): N 121.446 121.446 123.783 -2.337 RESID 167 (N): HA 4.777 4.777 4.820 -0.043 RESID 167 (N): CA 51.961 51.961 52.453 -0.492 RESID 167 (N): CB 42.575 42.575 41.402 1.173 RESID 167 (N): H 8.360 8.360 8.812 -0.452 RESID 168 (Y): N 120.459 120.459 117.829 2.630 RESID 168 (Y): HA 4.743 4.743 4.962 -0.219 RESID 168 (Y): CA 60.088 60.088 55.578 4.510 RESID 168 (Y): CB 39.235 39.235 38.249 0.986 RESID 168 (Y): H 8.506 8.506 8.487 0.019 RESID 169 (S): N 115.466 115.466 120.621 -5.155 RESID 169 (S): HA 4.791 4.791 4.855 -0.064 RESID 169 (S): CA 56.439 56.439 57.713 -1.274 RESID 169 (S): CB 64.082 64.082 66.541 -2.459 RESID 169 (S): H 8.918 8.918 8.535 0.383 RESID 170 (T): HA 4.173 4.173 3.967 0.206 RESID 170 (T): CA 63.884 63.884 63.496 0.388 RESID 170 (T): CB 69.038 69.038 68.246 0.793 RESID 171 (S): N 119.092 119.092 114.582 4.510 RESID 171 (S): HA 4.522 4.522 4.701 -0.179 RESID 171 (S): CA 58.398 58.398 57.234 1.164 RESID 171 (S): CB 64.162 64.162 64.323 -0.161 RESID 171 (S): H 8.663 8.663 7.681 0.982 RESID 172 (Q): N 121.211 121.211 119.255 1.956 RESID 172 (Q): HA 4.447 4.447 4.623 -0.176 RESID 172 (Q): CA 55.788 55.788 56.344 -0.556 RESID 172 (Q): CB 29.287 29.287 30.525 -1.238 RESID 172 (Q): H 8.687 8.687 8.676 0.011 RESID 173 (K): N 116.453 116.453 120.922 -4.469 RESID 173 (K): HA 4.131 4.131 4.710 -0.579 RESID 173 (K): CA 55.751 55.751 56.291 -0.540 RESID 173 (K): CB 35.581 35.581 34.648 0.933 RESID 173 (K): H 7.513 7.513 7.578 -0.065 RESID 174 (I): N 124.969 124.969 125.818 -0.849 RESID 174 (I): HA 3.834 3.834 4.250 -0.416 RESID 174 (I): CA 63.040 63.040 60.371 2.668 RESID 174 (I): CB 38.760 38.760 39.059 -0.299 RESID 174 (I): H 8.701 8.701 8.640 0.061 RESID 175 (S): N 124.113 124.113 121.001 3.112 RESID 175 (S): H 8.692 8.692 8.360 0.332 RESID 176 (R): N 125.524 125.524 122.687 2.837 RESID 176 (R): HA 4.702 4.702 4.095 0.607 RESID 176 (R): CA 53.538 53.538 56.268 -2.730 RESID 176 (R): CB 30.088 30.088 29.494 0.594 RESID 176 (R): H 8.379 8.379 8.919 -0.540 RESID 177 (P): HA 4.343 4.343 4.269 0.074 RESID 177 (P): CA 63.660 63.660 63.776 -0.116 RESID 177 (P): CB 32.134 32.134 31.079 1.055 RESID 178 (G): N 109.773 109.773 106.105 3.668 RESID 178 (G): CA 45.400 45.400 44.691 0.710 RESID 178 (G): H 8.520 8.520 8.189 0.331 RESID 179 (D): N 120.705 120.705 119.654 1.051 RESID 179 (D): HA 4.664 4.664 4.839 -0.175 RESID 179 (D): CA 54.630 54.630 53.096 1.534 RESID 179 (D): CB 41.275 41.275 43.646 -2.371 RESID 179 (D): H 8.113 8.113 7.472 0.641 RESID 180 (S): N 115.491 115.491 114.689 0.802 RESID 180 (S): HA 4.510 4.510 4.730 -0.220 RESID 180 (S): CA 58.400 58.400 56.979 1.421 RESID 180 (S): CB 64.095 64.095 66.094 -2.000 RESID 180 (S): H 8.278 8.278 8.129 0.149 RESID 181 (D): N 122.472 122.472 118.672 3.800 RESID 181 (D): HA 4.690 4.690 4.773 -0.083 RESID 181 (D): CA 54.614 54.614 53.413 1.201 RESID 181 (D): CB 41.303 41.303 41.632 -0.329 RESID 181 (D): H 8.371 8.371 8.577 -0.206 RESID 182 (D): N 121.277 121.277 119.582 1.695 RESID 182 (D): HA 4.661 4.661 4.720 -0.059 RESID 182 (D): CA 54.668 54.668 53.862 0.806 RESID 182 (D): CB 41.275 41.275 41.727 -0.452 RESID 182 (D): H 8.323 8.323 7.936 0.387 RESID 183 (S): N 116.407 116.407 114.867 1.540 RESID 183 (S): HA 4.426 4.426 4.701 -0.275 RESID 183 (S): CA 59.256 59.256 58.159 1.097 RESID 183 (S): CB 63.865 63.865 64.580 -0.715 RESID 183 (S): H 8.321 8.321 8.414 -0.093 RESID 184 (R): N 122.019 122.019 123.243 -1.224 RESID 184 (R): HA 4.420 4.420 4.618 -0.198 RESID 184 (R): CA 56.430 56.430 56.203 0.227 RESID 184 (R): CB 30.629 30.629 31.684 -1.055 RESID 184 (R): H 8.161 8.161 8.596 -0.435 RESID 185 (S): N 116.571 116.571 118.240 -1.669 RESID 185 (S): HA 4.527 4.527 4.571 -0.044 RESID 185 (S): CA 58.450 58.450 58.270 0.180 RESID 185 (S): CB 63.868 63.868 63.137 0.731 RESID 185 (S): H 8.243 8.243 8.520 -0.277 RESID 186 (V): N 120.922 120.922 116.935 3.987 RESID 186 (V): HA 4.230 4.230 4.357 -0.127 RESID 186 (V): CA 62.440 62.440 61.040 1.400 RESID 186 (V): CB 32.801 32.801 33.441 -0.640 RESID 186 (V): H 8.082 8.082 7.062 1.020 RESID 187 (N): N 122.174 122.174 119.140 3.034 RESID 187 (N): HA 4.864 4.864 4.456 0.408 RESID 187 (N): CA 53.390 53.390 53.349 0.041 RESID 187 (N): CB 39.361 39.361 37.534 1.827 RESID 187 (N): H 8.431 8.431 8.702 -0.271 N HA C CA CB H RESID 86 (N): 0.203 0.112 ----- 0.969 -0.544 0.139 RESID 87 (Y): 2.304 0.255 ----- -1.241 -0.347 -0.302 RESID 88 (D): 5.315 -0.010 ----- 0.612 -1.374 0.637 RESID 89 (D): 1.890 0.432 ----- -2.674 1.443 -0.456 RESID 90 (P): ----- 0.209 ----- -0.652 -0.119 ----- RESID 91 (H): 8.364 -0.125 ----- 1.076 -0.445 0.799 RESID 92 (K): -0.718 0.057 ----- -0.973 0.705 -0.018 RESID 93 (T): 7.828 0.060 ----- 0.440 1.319 0.669 RESID 94 (P): ----- -0.018 ----- -0.701 0.319 ----- RESID 95 (A): 1.308 -1.097 ----- -0.140 1.571 0.023 RESID 96 (S): 1.713 0.295 ----- -2.810 2.457 -1.244 RESID 97 (P): ----- 0.087 ----- 0.816 0.227 ----- RESID 98 (V): 1.632 -0.169 ----- 0.461 -2.785 0.924 RESID 99 (V): 2.610 0.147 ----- 0.033 -1.664 0.346 RESID 100 (H): 2.498 -0.083 ----- 0.588 0.701 0.512 RESID 101 (I): 3.707 0.251 ----- 0.317 -0.042 0.935 RESID 102 (R): 2.481 0.360 ----- -0.349 0.179 -0.076 RESID 103 (G): -0.471 ----- ----- 0.694 ----- 0.309 RESID 104 (L): -2.820 0.006 ----- -0.251 0.494 0.077 RESID 105 (I): -0.435 0.607 ----- -4.080 1.537 -0.778 RESID 106 (D): 3.806 -0.165 ----- 1.514 -1.375 -0.004 RESID 107 (G): 0.985 ----- ----- 0.483 ----- 0.872 RESID 108 (V): 1.736 0.093 ----- 0.915 -0.382 -0.679 RESID 109 (V): -0.452 0.443 ----- -1.327 2.437 0.704 RESID 110 (E): -0.147 -0.341 ----- 2.852 -0.508 0.600 RESID 111 (A): -0.216 -0.106 ----- 1.629 0.294 0.492 RESID 112 (D): -3.612 -0.144 ----- 1.141 0.535 -0.342 RESID 113 (L): 0.271 -0.217 ----- 0.183 -0.950 -0.125 RESID 114 (V): 0.842 -0.278 ----- 1.480 0.406 0.504 RESID 115 (E): -2.231 -0.213 ----- 1.193 0.434 0.080 RESID 116 (A): -3.197 0.238 ----- 0.666 1.699 -0.386 RESID 117 (L): -3.196 0.263 ----- -0.107 0.079 0.138 RESID 118 (Q): -0.266 0.283 ----- 0.891 -1.181 1.040 RESID 119 (E): -0.397 -0.040 ----- 0.903 -0.034 0.189 RESID 120 (F): 1.191 -0.449 ----- 1.740 -2.607 0.188 RESID 121 (G): 2.348 ----- ----- -0.112 ----- -0.072 RESID 122 (P): ----- -0.127 ----- 0.172 -0.587 ----- RESID 123 (I): 2.373 -0.024 ----- 1.476 0.196 0.612 RESID 124 (S): 1.949 0.122 ----- 0.900 -0.313 0.306 RESID 125 (Y): 2.462 -0.142 ----- 0.815 1.168 -0.029 RESID 126 (V): 0.245 0.043 ----- 0.025 0.299 0.176 RESID 127 (V): -0.940 0.063 ----- 0.862 -0.385 0.234 RESID 128 (V): -0.126 -0.107 ----- 0.808 -2.144 0.503 RESID 129 (M): 2.503 ----- ----- ----- -1.475 -0.183 RESID 130 (P): ----- 0.008 ----- 1.243 0.900 ----- RESID 131 (K): ----- -0.125 ----- 2.047 ----- ----- RESID 132 (K): -3.485 0.004 ----- -0.502 ----- -0.404 RESID 133 (R): -1.636 -0.005 ----- 0.354 -0.597 0.021 RESID 134 (Q): -1.104 0.361 ----- -0.975 1.312 -0.243 RESID 135 (A): -1.087 -0.211 ----- 0.367 2.516 0.964 RESID 136 (L): 0.678 0.003 ----- 0.041 -0.914 0.317 RESID 137 (V): 1.313 -0.213 ----- 0.219 -1.224 -0.013 RESID 138 (E): 3.275 -0.237 ----- 0.374 -0.250 0.357 RESID 139 (F): 2.991 -0.065 ----- 1.066 -0.685 -0.088 RESID 140 (E): -1.460 -0.208 ----- 1.367 0.169 -0.068 RESID 141 (D): -0.965 0.220 ----- -0.953 2.019 0.833 RESID 142 (V): -1.155 -0.211 ----- 0.789 -0.133 -0.027 RESID 143 (L): 1.249 -0.294 ----- 1.598 -0.269 -0.331 RESID 144 (G): -0.549 ----- ----- 0.554 ----- 0.076 RESID 145 (A): 0.332 0.019 ----- 1.290 2.395 -0.952 RESID 146 (C): -0.612 0.456 ----- -0.251 -0.884 1.073 RESID 147 (N): 0.806 -0.036 ----- 1.026 -1.188 0.602 RESID 148 (A): 2.362 -0.340 ----- 1.374 -0.827 0.442 RESID 149 (V): 0.965 -0.423 ----- 3.071 0.044 1.203 RESID 150 (N): -0.137 0.081 ----- 0.785 2.663 1.264 RESID 151 (Y): 4.006 -0.256 ----- 2.584 0.209 0.625 RESID 152 (A): 1.059 -0.229 ----- 0.455 -0.287 0.594 RESID 153 (A): 0.263 -0.221 ----- 1.226 -0.824 -0.318 RESID 154 (D): -2.962 0.253 ----- -0.311 ----- -0.836 RESID 155 (N): 0.719 -0.036 ----- 0.041 2.525 0.047 RESID 156 (Q): -1.204 0.097 ----- 0.301 0.418 -0.127 RESID 157 (I): 3.003 -0.267 ----- 2.277 -1.890 0.545 RESID 158 (Y): 0.539 -0.164 ----- -1.519 0.727 -0.055 RESID 159 (I): 1.043 -0.091 ----- -1.383 -1.652 0.673 RESID 160 (A): 12.500 -0.524 ----- 1.381 -2.649 1.859 RESID 161 (G): -3.822 ----- ----- 0.480 ----- 0.470 RESID 162 (H): 2.186 0.083 ----- 0.187 1.486 0.065 RESID 163 (P): ----- 0.615 ----- 0.912 0.131 ----- RESID 164 (A): 2.799 0.247 ----- -0.797 0.862 -0.071 RESID 165 (F): 2.165 0.024 ----- -0.102 -2.803 -0.595 RESID 166 (V): 0.680 -0.383 ----- 0.613 -0.375 -0.071 RESID 167 (N): -2.337 -0.043 ----- -0.492 1.173 -0.452 RESID 168 (Y): 2.630 -0.219 ----- 4.510 0.986 0.019 RESID 169 (S): -5.155 -0.064 ----- -1.274 -2.459 0.383 RESID 170 (T): ----- 0.206 ----- 0.388 0.793 ----- RESID 171 (S): 4.510 -0.179 ----- 1.164 -0.161 0.982 RESID 172 (Q): 1.956 -0.176 ----- -0.556 -1.238 0.011 RESID 173 (K): -4.469 -0.579 ----- -0.540 0.933 -0.065 RESID 174 (I): -0.849 -0.416 ----- 2.668 -0.299 0.061 RESID 175 (S): 3.112 ----- ----- ----- ----- 0.332 RESID 176 (R): 2.837 0.607 ----- -2.730 0.594 -0.540 RESID 177 (P): ----- 0.074 ----- -0.116 1.055 ----- RESID 178 (G): 3.668 ----- ----- 0.710 ----- 0.331 RESID 179 (D): 1.051 -0.175 ----- 1.534 -2.371 0.641 RESID 180 (S): 0.802 -0.220 ----- 1.421 -2.000 0.149 RESID 181 (D): 3.800 -0.083 ----- 1.201 -0.329 -0.206 RESID 182 (D): 1.695 -0.059 ----- 0.806 -0.452 0.387 RESID 183 (S): 1.540 -0.275 ----- 1.097 -0.715 -0.093 RESID 184 (R): -1.224 -0.198 ----- 0.227 -1.055 -0.435 RESID 185 (S): -1.669 -0.044 ----- 0.180 0.731 -0.277 RESID 186 (V): 3.987 -0.127 ----- 1.400 -0.640 1.020 RESID 187 (N): 3.034 0.408 ----- 0.041 1.827 -0.271 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 93 Average Difference: -0.936 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 107 Average Difference: 0.015 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.303 ppm Count: 101 Average Difference: -0.440 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 93 Average Difference: -0.012 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 93 Average Difference: -0.184 +/- 0.531 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.240 0.090 RESID 85 (E): CA 56.443 56.443 56.615 -0.172 RESID 85 (E): CB 36.172 36.172 29.992 6.180 RESID 86 (N): N 119.520 119.520 114.380 5.140 RESID 86 (N): HA 4.698 4.698 4.540 0.158 RESID 86 (N): CA 53.187 53.187 52.255 0.932 RESID 86 (N): CB 39.214 39.214 39.187 0.027 RESID 86 (N): H 8.492 8.492 7.564 0.928 RESID 87 (Y): N 121.070 121.070 117.323 3.747 RESID 87 (Y): HA 4.577 4.577 4.454 0.123 RESID 87 (Y): CA 57.914 57.914 59.165 -1.251 RESID 87 (Y): CB 38.717 38.717 38.806 -0.089 RESID 87 (Y): H 8.173 8.173 8.307 -0.134 RESID 88 (D): N 121.903 121.903 117.571 4.332 RESID 88 (D): HA 4.590 4.590 4.709 -0.119 RESID 88 (D): CA 54.121 54.121 52.686 1.435 RESID 88 (D): CB 41.463 41.463 42.941 -1.478 RESID 88 (D): H 8.205 8.205 7.635 0.570 RESID 89 (D): N 121.760 121.760 120.828 0.932 RESID 89 (D): HA 4.835 4.835 4.686 0.149 RESID 89 (D): CA 52.104 52.104 53.131 -1.027 RESID 89 (D): CB 41.814 41.814 41.446 0.368 RESID 89 (D): H 8.035 8.035 8.446 -0.411 RESID 90 (P): HA 4.448 4.448 4.322 0.126 RESID 90 (P): CA 63.833 63.833 64.049 -0.216 RESID 90 (P): CB 32.184 32.184 32.220 -0.036 RESID 91 (H): N 117.637 117.637 110.273 7.364 RESID 91 (H): HA 4.682 4.682 4.690 -0.008 RESID 91 (H): CA 56.221 56.221 55.478 0.743 RESID 91 (H): CB 29.264 29.264 30.513 -1.249 RESID 91 (H): H 8.467 8.467 7.644 0.823 RESID 92 (K): N 121.067 121.067 122.915 -1.848 RESID 92 (K): HA 4.418 4.418 4.541 -0.123 RESID 92 (K): CA 56.110 56.110 56.174 -0.064 RESID 92 (K): CB 33.133 33.133 33.610 -0.477 RESID 92 (K): H 7.923 7.923 7.986 -0.063 RESID 93 (T): N 119.990 119.990 113.346 6.644 RESID 93 (T): HA 4.541 4.541 4.681 -0.140 RESID 93 (T): CA 60.550 60.550 58.979 1.571 RESID 93 (T): CB 70.341 70.341 69.562 0.779 RESID 93 (T): H 8.105 8.105 8.060 0.045 RESID 94 (P): HA 4.284 4.284 4.274 0.010 RESID 94 (P): CA 62.477 62.477 63.270 -0.793 RESID 94 (P): CB 32.245 32.245 32.143 0.102 RESID 95 (A): N 121.588 121.588 119.673 1.915 RESID 95 (A): HA 1.942 1.942 2.825 -0.883 RESID 95 (A): CA 52.176 52.176 52.020 0.156 RESID 95 (A): CB 19.077 19.077 17.529 1.548 RESID 95 (A): H 7.689 7.689 7.642 0.047 RESID 96 (S): N 115.382 115.382 113.829 1.553 RESID 96 (S): HA 4.972 4.972 4.458 0.514 RESID 96 (S): CA 53.248 53.248 56.599 -3.351 RESID 96 (S): CB 67.028 67.028 63.779 3.249 RESID 96 (S): H 6.513 6.513 7.897 -1.384 RESID 97 (P): HA 4.618 4.618 4.523 0.095 RESID 97 (P): CA 64.555 64.555 63.840 0.715 RESID 97 (P): CB 32.140 32.140 31.823 0.317 RESID 98 (V): N 119.140 119.140 118.390 0.750 RESID 98 (V): HA 5.052 5.052 5.399 -0.347 RESID 98 (V): CA 60.937 60.937 60.437 0.500 RESID 98 (V): CB 31.783 31.783 35.229 -3.446 RESID 98 (V): H 8.573 8.573 7.536 1.037 RESID 99 (V): N 120.615 120.615 118.846 1.769 RESID 99 (V): HA 4.972 4.972 4.770 0.202 RESID 99 (V): CA 59.440 59.440 59.692 -0.252 RESID 99 (V): CB 33.979 33.979 35.149 -1.170 RESID 99 (V): H 9.500 9.500 9.019 0.481 RESID 100 (H): N 125.469 125.469 122.585 2.884 RESID 100 (H): HA 5.324 5.324 5.341 -0.017 RESID 100 (H): CA 54.340 54.340 53.896 0.444 RESID 100 (H): CB 34.115 34.115 33.323 0.792 RESID 100 (H): H 9.477 9.477 9.030 0.447 RESID 101 (I): N 128.404 128.404 123.810 4.594 RESID 101 (I): HA 5.213 5.213 4.864 0.349 RESID 101 (I): CA 59.309 59.309 58.939 0.370 RESID 101 (I): CB 38.955 38.955 39.143 -0.188 RESID 101 (I): H 9.384 9.384 8.325 1.059 RESID 102 (R): N 123.920 123.920 121.724 2.196 RESID 102 (R): HA 5.130 5.130 4.779 0.351 RESID 102 (R): CA 54.218 54.218 54.553 -0.336 RESID 102 (R): CB 34.282 34.282 34.197 0.085 RESID 102 (R): H 8.972 8.972 9.099 -0.127 RESID 103 (G): N 108.133 108.133 108.410 -0.277 RESID 103 (G): CA 45.876 45.876 45.205 0.671 RESID 103 (G): H 9.082 9.082 8.796 0.286 RESID 104 (L): N 116.963 116.963 119.780 -2.817 RESID 104 (L): HA 4.256 4.256 4.245 0.011 RESID 104 (L): CA 54.576 54.576 54.840 -0.264 RESID 104 (L): CB 42.832 42.832 42.318 0.514 RESID 104 (L): H 7.352 7.352 7.247 0.105 RESID 105 (I): N 115.391 115.391 115.972 -0.581 RESID 105 (I): HA 4.291 4.291 3.685 0.606 RESID 105 (I): CA 60.060 60.060 64.206 -4.146 RESID 105 (I): CB 39.592 39.592 38.063 1.529 RESID 105 (I): H 7.619 7.619 8.410 -0.791 RESID 106 (D): N 119.972 119.972 116.045 3.927 RESID 106 (D): HA 4.430 4.430 4.600 -0.170 RESID 106 (D): CA 55.770 55.770 54.283 1.487 RESID 106 (D): CB 41.147 41.147 42.505 -1.358 RESID 106 (D): H 7.998 7.998 8.014 -0.016 RESID 107 (G): N 109.601 109.601 108.966 0.635 RESID 107 (G): CA 45.444 45.444 44.913 0.531 RESID 107 (G): H 8.524 8.524 7.645 0.879 RESID 108 (V): N 120.038 120.038 118.778 1.260 RESID 108 (V): HA 4.072 4.072 4.037 0.035 RESID 108 (V): CA 63.360 63.360 62.502 0.859 RESID 108 (V): CB 32.128 32.128 32.162 -0.034 RESID 108 (V): H 7.024 7.024 7.716 -0.692 RESID 109 (V): N 119.135 119.135 119.243 -0.108 RESID 109 (V): HA 4.799 4.799 4.447 0.352 RESID 109 (V): CA 59.127 59.127 60.358 -1.231 RESID 109 (V): CB 35.660 35.660 32.964 2.696 RESID 109 (V): H 8.880 8.880 8.173 0.707 RESID 110 (E): N 122.627 122.627 122.992 -0.365 RESID 110 (E): HA 3.607 3.607 3.944 -0.337 RESID 110 (E): CA 61.975 61.975 59.111 2.864 RESID 110 (E): CB 28.929 28.929 29.429 -0.500 RESID 110 (E): H 9.603 9.603 9.016 0.587 RESID 111 (A): N 118.291 118.291 118.583 -0.292 RESID 111 (A): HA 4.072 4.072 4.167 -0.095 RESID 111 (A): CA 55.422 55.422 53.910 1.512 RESID 111 (A): CB 18.647 18.647 18.388 0.259 RESID 111 (A): H 8.604 8.604 8.128 0.476 RESID 112 (D): N 115.647 115.647 119.477 -3.830 RESID 112 (D): HA 4.476 4.476 4.622 -0.146 RESID 112 (D): CA 57.490 57.490 56.426 1.064 RESID 112 (D): CB 42.002 42.002 41.316 0.686 RESID 112 (D): H 7.612 7.612 8.010 -0.398 RESID 113 (L): N 120.848 120.848 120.271 0.577 RESID 113 (L): HA 3.996 3.996 4.171 -0.175 RESID 113 (L): CA 57.822 57.822 57.135 0.687 RESID 113 (L): CB 41.117 41.117 41.387 -0.270 RESID 113 (L): H 7.319 7.319 7.434 -0.115 RESID 114 (V): N 118.911 118.911 117.902 1.009 RESID 114 (V): HA 3.368 3.368 3.663 -0.295 RESID 114 (V): CA 66.945 66.945 65.596 1.349 RESID 114 (V): CB 31.915 31.915 31.770 0.145 RESID 114 (V): H 7.856 7.856 7.347 0.509 RESID 115 (E): N 117.004 117.004 119.351 -2.347 RESID 115 (E): HA 3.976 3.976 4.151 -0.175 RESID 115 (E): CA 59.362 59.362 58.340 1.022 RESID 115 (E): CB 29.691 29.691 29.380 0.311 RESID 115 (E): H 8.067 8.067 7.940 0.127 RESID 116 (A): N 116.819 116.819 120.023 -3.204 RESID 116 (A): HA 4.478 4.478 4.455 0.023 RESID 116 (A): CA 54.046 54.046 53.335 0.711 RESID 116 (A): CB 21.467 21.467 20.052 1.415 RESID 116 (A): H 7.115 7.115 7.490 -0.375 RESID 117 (L): N 114.158 114.158 117.039 -2.881 RESID 117 (L): HA 5.046 5.046 4.724 0.322 RESID 117 (L): CA 55.269 55.269 54.885 0.384 RESID 117 (L): CB 43.448 43.448 43.179 0.269 RESID 117 (L): H 7.827 7.827 7.575 0.252 RESID 118 (Q): N 118.824 118.824 119.104 -0.280 RESID 118 (Q): HA 4.682 4.682 4.364 0.318 RESID 118 (Q): CA 57.942 57.942 57.531 0.411 RESID 118 (Q): CB 26.773 26.773 28.524 -1.751 RESID 118 (Q): H 8.506 8.506 7.460 1.046 RESID 119 (E): N 117.865 117.865 117.881 -0.016 RESID 119 (E): HA 3.995 3.995 4.055 -0.060 RESID 119 (E): CA 57.622 57.622 57.072 0.550 RESID 119 (E): CB 29.050 29.050 28.910 0.140 RESID 119 (E): H 7.928 7.928 7.792 0.136 RESID 120 (F): N 118.581 118.581 116.200 2.381 RESID 120 (F): HA 4.529 4.529 4.610 -0.081 RESID 120 (F): CA 59.579 59.579 58.054 1.525 RESID 120 (F): CB 38.359 38.359 40.326 -1.967 RESID 120 (F): H 7.791 7.791 7.606 0.185 RESID 121 (G): N 107.714 107.714 105.000 2.714 RESID 121 (G): CA 44.976 44.976 44.794 0.182 RESID 121 (G): H 7.475 7.475 7.315 0.160 RESID 122 (P): HA 4.595 4.595 4.709 -0.114 RESID 122 (P): CA 63.244 63.244 63.090 0.154 RESID 122 (P): CB 32.142 32.142 32.736 -0.595 RESID 123 (I): N 125.208 125.208 122.699 2.509 RESID 123 (I): HA 3.971 3.971 3.987 -0.016 RESID 123 (I): CA 61.760 61.760 60.178 1.581 RESID 123 (I): CB 40.972 40.972 40.772 0.200 RESID 123 (I): H 8.653 8.653 7.992 0.661 RESID 124 (S): N 122.827 122.827 121.458 1.369 RESID 124 (S): HA 4.651 4.651 4.507 0.144 RESID 124 (S): CA 59.320 59.320 58.591 0.729 RESID 124 (S): CB 64.823 64.823 65.037 -0.214 RESID 124 (S): H 9.281 9.281 8.946 0.335 RESID 125 (Y): N 121.148 121.148 118.673 2.475 RESID 125 (Y): HA 4.610 4.610 4.740 -0.130 RESID 125 (Y): CA 59.112 59.112 58.365 0.747 RESID 125 (Y): CB 42.865 42.865 41.697 1.168 RESID 125 (Y): H 7.947 7.947 7.926 0.021 RESID 126 (V): N 123.893 123.893 122.694 1.199 RESID 126 (V): HA 4.749 4.749 4.649 0.100 RESID 126 (V): CA 60.531 60.531 60.557 -0.026 RESID 126 (V): CB 35.693 35.693 35.747 -0.054 RESID 126 (V): H 7.443 7.443 7.184 0.259 RESID 127 (V): N 123.239 123.239 122.979 0.260 RESID 127 (V): HA 4.454 4.454 4.396 0.058 RESID 127 (V): CA 61.115 61.115 60.001 1.114 RESID 127 (V): CB 35.840 35.840 36.617 -0.777 RESID 127 (V): H 8.917 8.917 8.491 0.426 RESID 128 (V): N 125.271 125.271 125.671 -0.400 RESID 128 (V): HA 4.261 4.261 4.380 -0.119 RESID 128 (V): CA 61.668 61.668 60.875 0.793 RESID 128 (V): CB 33.172 33.172 35.265 -2.093 RESID 128 (V): H 8.841 8.841 8.383 0.458 RESID 129 (M): N 125.802 125.802 123.358 2.444 RESID 129 (M): CB 32.578 32.578 33.626 -1.048 RESID 129 (M): H 8.705 8.705 8.870 -0.165 RESID 130 (P): HA 4.316 4.316 4.230 0.086 RESID 130 (P): CA 65.571 65.571 64.962 0.609 RESID 130 (P): CB 32.551 32.551 31.523 1.028 RESID 131 (K): HA 4.202 4.202 4.142 0.060 RESID 131 (K): CA 58.686 58.686 58.141 0.545 RESID 132 (K): N 114.460 114.460 117.155 -2.695 RESID 132 (K): HA 4.503 4.503 4.500 0.003 RESID 132 (K): CA 54.749 54.749 54.998 -0.249 RESID 132 (K): H 7.347 7.347 7.697 -0.350 RESID 133 (R): N 116.946 116.946 118.641 -1.695 RESID 133 (R): HA 3.941 3.941 3.973 -0.032 RESID 133 (R): CA 57.509 57.509 56.995 0.514 RESID 133 (R): CB 27.806 27.806 28.361 -0.555 RESID 133 (R): H 8.089 8.089 7.714 0.375 RESID 134 (Q): N 113.755 113.755 114.897 -1.142 RESID 134 (Q): HA 5.410 5.410 5.005 0.405 RESID 134 (Q): CA 53.558 53.558 54.509 -0.951 RESID 134 (Q): CB 35.763 35.763 34.405 1.358 RESID 134 (Q): H 7.355 7.355 7.523 -0.168 RESID 135 (A): N 119.434 119.434 120.793 -1.359 RESID 135 (A): HA 5.095 5.095 4.727 0.368 RESID 135 (A): CA 51.360 51.360 51.148 0.212 RESID 135 (A): CB 24.882 24.882 22.300 2.582 RESID 135 (A): H 8.985 8.985 8.037 0.948 RESID 136 (L): N 119.835 119.835 118.762 1.073 RESID 136 (L): HA 5.473 5.473 5.394 0.079 RESID 136 (L): CA 53.880 53.880 53.727 0.153 RESID 136 (L): CB 46.228 46.228 46.932 -0.704 RESID 136 (L): H 9.024 9.024 8.730 0.294 RESID 137 (V): N 121.279 121.279 120.457 0.822 RESID 137 (V): HA 4.418 4.418 4.605 -0.187 RESID 137 (V): CA 61.158 61.158 60.700 0.458 RESID 137 (V): CB 34.897 34.897 35.419 -0.522 RESID 137 (V): H 8.870 8.870 8.741 0.129 RESID 138 (E): N 129.089 129.089 126.563 2.526 RESID 138 (E): HA 5.008 5.008 5.160 -0.152 RESID 138 (E): CA 54.460 54.460 54.121 0.339 RESID 138 (E): CB 32.984 32.984 32.887 0.097 RESID 138 (E): H 9.263 9.263 8.938 0.325 RESID 139 (F): N 129.049 129.049 126.292 2.757 RESID 139 (F): HA 4.613 4.613 4.661 -0.048 RESID 139 (F): CA 60.037 60.037 58.845 1.192 RESID 139 (F): CB 39.579 39.579 40.265 -0.686 RESID 139 (F): H 9.440 9.440 9.424 0.016 RESID 140 (E): N 119.820 119.820 121.323 -1.503 RESID 140 (E): HA 4.042 4.042 4.266 -0.224 RESID 140 (E): CA 59.264 59.264 57.791 1.473 RESID 140 (E): CB 30.871 30.871 30.734 0.137 RESID 140 (E): H 8.695 8.695 8.745 -0.050 RESID 141 (D): N 115.192 115.192 116.293 -1.101 RESID 141 (D): HA 4.955 4.955 4.716 0.239 RESID 141 (D): CA 52.439 52.439 53.059 -0.620 RESID 141 (D): CB 45.696 45.696 43.756 1.940 RESID 141 (D): H 8.577 8.577 7.813 0.764 RESID 142 (V): N 122.159 122.159 123.242 -1.083 RESID 142 (V): HA 3.805 3.805 4.000 -0.195 RESID 142 (V): CA 64.988 64.988 64.596 0.392 RESID 142 (V): CB 32.146 32.146 32.126 0.020 RESID 142 (V): H 8.570 8.570 8.645 -0.075 RESID 143 (L): N 121.632 121.632 120.353 1.279 RESID 143 (L): HA 4.016 4.016 4.340 -0.324 RESID 143 (L): CA 58.403 58.403 56.454 1.949 RESID 143 (L): CB 41.287 41.287 41.495 -0.208 RESID 143 (L): H 8.495 8.495 8.926 -0.431 RESID 144 (G): N 105.889 105.889 106.828 -0.939 RESID 144 (G): CA 47.195 47.195 46.785 0.410 RESID 144 (G): H 7.701 7.701 7.689 0.012 RESID 145 (A): N 122.148 122.148 121.984 0.164 RESID 145 (A): HA 3.330 3.330 3.392 -0.062 RESID 145 (A): CA 54.949 54.949 53.509 1.440 RESID 145 (A): CB 20.889 20.889 18.765 2.123 RESID 145 (A): H 6.226 6.226 7.330 -1.104 RESID 146 (C): N 116.215 116.215 117.286 -1.071 RESID 146 (C): HA 4.660 4.660 4.514 0.146 RESID 146 (C): CA 61.174 61.174 60.890 0.284 RESID 146 (C): CB 26.955 26.955 27.797 -0.842 RESID 146 (C): H 8.716 8.716 7.600 1.116 RESID 147 (N): N 118.561 118.561 118.160 0.401 RESID 147 (N): HA 4.466 4.466 4.528 -0.062 RESID 147 (N): CA 55.710 55.710 55.220 0.490 RESID 147 (N): CB 37.575 37.575 38.006 -0.431 RESID 147 (N): H 8.351 8.351 8.031 0.320 RESID 148 (A): N 123.316 123.316 119.999 3.317 RESID 148 (A): HA 2.352 2.352 2.597 -0.245 RESID 148 (A): CA 54.906 54.906 53.779 1.127 RESID 148 (A): CB 18.140 18.140 18.721 -0.581 RESID 148 (A): H 7.462 7.462 6.845 0.617 RESID 149 (V): N 117.650 117.650 117.257 0.393 RESID 149 (V): HA 3.157 3.157 3.734 -0.577 RESID 149 (V): CA 67.158 67.158 64.180 2.978 RESID 149 (V): CB 31.433 31.433 31.291 0.141 RESID 149 (V): H 8.345 8.345 7.255 1.090 RESID 150 (N): N 117.987 117.987 118.321 -0.334 RESID 150 (N): HA 4.518 4.518 4.487 0.031 RESID 150 (N): CA 56.019 56.019 55.217 0.802 RESID 150 (N): CB 41.264 41.264 38.460 2.804 RESID 150 (N): H 8.855 8.855 7.661 1.194 RESID 151 (Y): N 122.624 122.624 118.767 3.857 RESID 151 (Y): HA 4.195 4.195 4.494 -0.299 RESID 151 (Y): CA 62.179 62.179 60.241 1.938 RESID 151 (Y): CB 39.295 39.295 39.285 0.009 RESID 151 (Y): H 8.000 8.000 7.587 0.413 RESID 152 (A): N 120.330 120.330 121.357 -1.027 RESID 152 (A): HA 4.540 4.540 4.781 -0.241 RESID 152 (A): CA 52.702 52.702 53.273 -0.571 RESID 152 (A): CB 18.676 18.676 18.628 0.048 RESID 152 (A): H 8.070 8.070 7.420 0.650 RESID 153 (A): N 120.188 120.188 118.848 1.340 RESID 153 (A): HA 4.138 4.138 4.324 -0.186 RESID 153 (A): CA 55.003 55.003 53.514 1.488 RESID 153 (A): CB 18.465 18.465 19.091 -0.626 RESID 153 (A): H 7.500 7.500 7.780 -0.280 RESID 154 (D): N 113.070 113.070 116.990 -3.920 RESID 154 (D): HA 4.919 4.919 4.662 0.257 RESID 154 (D): CA 54.040 54.040 54.137 -0.097 RESID 154 (D): H 7.129 7.129 7.683 -0.554 RESID 155 (N): N 117.983 117.983 118.112 -0.129 RESID 155 (N): HA 4.778 4.778 4.936 -0.158 RESID 155 (N): CA 52.150 52.150 51.847 0.303 RESID 155 (N): CB 42.477 42.477 40.477 2.000 RESID 155 (N): H 7.713 7.713 7.776 -0.063 RESID 156 (Q): N 117.303 117.303 119.324 -2.021 RESID 156 (Q): HA 4.409 4.409 4.330 0.079 RESID 156 (Q): CA 55.410 55.410 56.032 -0.623 RESID 156 (Q): CB 30.636 30.636 30.131 0.505 RESID 156 (Q): H 8.176 8.176 8.309 -0.133 RESID 157 (I): N 125.455 125.455 120.565 4.890 RESID 157 (I): HA 4.413 4.413 4.629 -0.216 RESID 157 (I): CA 61.461 61.461 58.465 2.996 RESID 157 (I): CB 39.105 39.105 42.075 -2.970 RESID 157 (I): H 8.918 8.918 8.175 0.743 RESID 158 (Y): N 126.365 126.365 119.954 6.411 RESID 158 (Y): HA 4.683 4.683 5.180 -0.497 RESID 158 (Y): CA 57.241 57.241 57.717 -0.476 RESID 158 (Y): CB 40.645 40.645 41.986 -1.341 RESID 158 (Y): H 8.733 8.733 8.752 -0.019 RESID 159 (I): N 121.220 121.220 119.669 1.551 RESID 159 (I): HA 4.255 4.255 4.336 -0.081 RESID 159 (I): CA 60.130 60.130 61.097 -0.967 RESID 159 (I): CB 38.977 38.977 41.082 -2.105 RESID 159 (I): H 8.852 8.852 8.009 0.843 RESID 160 (A): N 131.890 131.890 119.515 12.375 RESID 160 (A): HA 4.108 4.108 4.631 -0.523 RESID 160 (A): CA 53.085 53.085 51.696 1.389 RESID 160 (A): CB 17.504 17.504 20.250 -2.746 RESID 160 (A): H 9.677 9.677 7.951 1.726 RESID 161 (G): N 101.533 101.533 105.304 -3.771 RESID 161 (G): CA 45.469 45.469 44.951 0.518 RESID 161 (G): H 8.674 8.674 8.190 0.484 RESID 162 (H): N 120.337 120.337 118.203 2.134 RESID 162 (H): HA 5.189 5.189 5.097 0.092 RESID 162 (H): CA 53.969 53.969 53.786 0.183 RESID 162 (H): CB 32.597 32.597 31.106 1.491 RESID 162 (H): H 7.966 7.966 7.914 0.052 RESID 163 (P): HA 4.268 4.268 4.163 0.105 RESID 163 (P): CA 63.310 63.310 62.353 0.957 RESID 163 (P): CB 32.169 32.169 32.083 0.086 RESID 164 (A): N 124.745 124.745 122.353 2.392 RESID 164 (A): HA 4.592 4.592 4.314 0.278 RESID 164 (A): CA 50.294 50.294 51.079 -0.785 RESID 164 (A): CB 22.720 22.720 22.020 0.700 RESID 164 (A): H 8.036 8.036 8.363 -0.327 RESID 165 (F): N 118.002 118.002 115.860 2.142 RESID 165 (F): HA 4.960 4.960 4.943 0.017 RESID 165 (F): CA 57.221 57.221 57.222 -0.001 RESID 165 (F): CB 40.963 40.963 43.643 -2.680 RESID 165 (F): H 8.223 8.223 8.742 -0.519 RESID 166 (V): N 121.502 121.502 120.707 0.795 RESID 166 (V): HA 4.895 4.895 5.213 -0.318 RESID 166 (V): CA 60.829 60.829 60.317 0.512 RESID 166 (V): CB 34.855 34.855 35.255 -0.400 RESID 166 (V): H 8.614 8.614 8.626 -0.012 RESID 167 (N): N 121.446 121.446 123.071 -1.625 RESID 167 (N): HA 4.777 4.777 4.733 0.044 RESID 167 (N): CA 51.961 51.961 51.644 0.317 RESID 167 (N): CB 42.575 42.575 40.985 1.590 RESID 167 (N): H 8.360 8.360 8.711 -0.351 RESID 168 (Y): N 120.459 120.459 119.189 1.270 RESID 168 (Y): HA 4.743 4.743 4.510 0.233 RESID 168 (Y): CA 60.088 60.088 59.367 0.721 RESID 168 (Y): CB 39.235 39.235 39.000 0.235 RESID 168 (Y): H 8.506 8.506 8.326 0.180 RESID 169 (S): N 115.466 115.466 115.149 0.317 RESID 169 (S): HA 4.791 4.791 4.660 0.131 RESID 169 (S): CA 56.439 56.439 58.123 -1.684 RESID 169 (S): CB 64.082 64.082 64.093 -0.011 RESID 169 (S): H 8.918 8.918 9.136 -0.218 RESID 170 (T): HA 4.173 4.173 3.928 0.245 RESID 170 (T): CA 63.884 63.884 63.870 0.014 RESID 170 (T): CB 69.038 69.038 67.994 1.044 RESID 171 (S): N 119.092 119.092 115.269 3.823 RESID 171 (S): HA 4.522 4.522 4.624 -0.102 RESID 171 (S): CA 58.398 58.398 58.538 -0.140 RESID 171 (S): CB 64.162 64.162 64.523 -0.361 RESID 171 (S): H 8.663 8.663 8.213 0.450 RESID 172 (Q): N 121.211 121.211 118.953 2.258 RESID 172 (Q): HA 4.447 4.447 4.584 -0.137 RESID 172 (Q): CA 55.788 55.788 56.081 -0.293 RESID 172 (Q): CB 29.287 29.287 30.806 -1.519 RESID 172 (Q): H 8.687 8.687 8.442 0.245 RESID 173 (K): N 116.453 116.453 120.718 -4.265 RESID 173 (K): HA 4.131 4.131 4.820 -0.689 RESID 173 (K): CA 55.751 55.751 55.495 0.256 RESID 173 (K): CB 35.581 35.581 35.795 -0.214 RESID 173 (K): H 7.513 7.513 7.590 -0.077 RESID 174 (I): N 124.969 124.969 123.745 1.224 RESID 174 (I): HA 3.834 3.834 4.269 -0.435 RESID 174 (I): CA 63.040 63.040 61.271 1.769 RESID 174 (I): CB 38.760 38.760 39.413 -0.653 RESID 174 (I): H 8.701 8.701 8.972 -0.271 RESID 175 (S): N 124.113 124.113 118.621 5.492 RESID 175 (S): H 8.692 8.692 8.437 0.255 RESID 176 (R): N 125.524 125.524 121.121 4.403 RESID 176 (R): HA 4.702 4.702 4.074 0.628 RESID 176 (R): CA 53.538 53.538 56.109 -2.571 RESID 176 (R): CB 30.088 30.088 28.137 1.951 RESID 176 (R): H 8.379 8.379 8.835 -0.456 RESID 177 (P): HA 4.343 4.343 3.671 0.672 RESID 177 (P): CA 63.660 63.660 63.607 0.053 RESID 177 (P): CB 32.134 32.134 31.230 0.904 RESID 178 (G): N 109.773 109.773 104.467 5.306 RESID 178 (G): CA 45.400 45.400 45.038 0.362 RESID 178 (G): H 8.520 8.520 7.833 0.687 RESID 179 (D): N 120.705 120.705 120.263 0.442 RESID 179 (D): HA 4.664 4.664 4.756 -0.092 RESID 179 (D): CA 54.630 54.630 53.866 0.764 RESID 179 (D): CB 41.275 41.275 42.582 -1.307 RESID 179 (D): H 8.113 8.113 7.670 0.443 RESID 180 (S): N 115.491 115.491 116.261 -0.770 RESID 180 (S): HA 4.510 4.510 4.485 0.025 RESID 180 (S): CA 58.400 58.400 59.276 -0.876 RESID 180 (S): CB 64.095 64.095 63.641 0.454 RESID 180 (S): H 8.278 8.278 7.957 0.321 RESID 181 (D): N 122.472 122.472 121.942 0.530 RESID 181 (D): HA 4.690 4.690 4.362 0.328 RESID 181 (D): CA 54.614 54.614 55.290 -0.676 RESID 181 (D): CB 41.303 41.303 40.767 0.536 RESID 181 (D): H 8.371 8.371 8.715 -0.344 RESID 182 (D): N 121.277 121.277 118.742 2.535 RESID 182 (D): HA 4.661 4.661 4.686 -0.025 RESID 182 (D): CA 54.668 54.668 55.384 -0.716 RESID 182 (D): CB 41.275 41.275 41.983 -0.708 RESID 182 (D): H 8.323 8.323 7.721 0.602 RESID 183 (S): N 116.407 116.407 116.686 -0.279 RESID 183 (S): HA 4.426 4.426 4.604 -0.178 RESID 183 (S): CA 59.256 59.256 57.597 1.659 RESID 183 (S): CB 63.865 63.865 65.078 -1.212 RESID 183 (S): H 8.321 8.321 8.354 -0.033 RESID 184 (R): N 122.019 122.019 122.111 -0.092 RESID 184 (R): HA 4.420 4.420 4.569 -0.149 RESID 184 (R): CA 56.430 56.430 55.886 0.544 RESID 184 (R): CB 30.629 30.629 32.174 -1.545 RESID 184 (R): H 8.161 8.161 8.213 -0.052 RESID 185 (S): N 116.571 116.571 116.882 -0.311 RESID 185 (S): HA 4.527 4.527 4.482 0.045 RESID 185 (S): CA 58.450 58.450 58.824 -0.374 RESID 185 (S): CB 63.868 63.868 63.640 0.228 RESID 185 (S): H 8.243 8.243 8.459 -0.216 RESID 186 (V): N 120.922 120.922 118.434 2.488 RESID 186 (V): HA 4.230 4.230 4.341 -0.111 RESID 186 (V): CA 62.440 62.440 61.186 1.254 RESID 186 (V): CB 32.801 32.801 32.872 -0.071 RESID 186 (V): H 8.082 8.082 7.411 0.671 RESID 187 (N): N 122.174 122.174 119.190 2.984 RESID 187 (N): HA 4.864 4.864 4.455 0.409 RESID 187 (N): CA 53.390 53.390 54.337 -0.947 RESID 187 (N): CB 39.361 39.361 38.009 1.352 RESID 187 (N): H 8.431 8.431 8.725 -0.294 N HA C CA CB H RESID 86 (N): 5.140 0.158 ----- 0.932 0.027 0.928 RESID 87 (Y): 3.747 0.123 ----- -1.251 -0.089 -0.134 RESID 88 (D): 4.332 -0.119 ----- 1.435 -1.478 0.570 RESID 89 (D): 0.932 0.149 ----- -1.027 0.368 -0.411 RESID 90 (P): ----- 0.126 ----- -0.216 -0.036 ----- RESID 91 (H): 7.364 -0.008 ----- 0.743 -1.249 0.823 RESID 92 (K): -1.848 -0.123 ----- -0.064 -0.477 -0.063 RESID 93 (T): 6.644 -0.140 ----- 1.571 0.779 0.045 RESID 94 (P): ----- 0.010 ----- -0.793 0.102 ----- RESID 95 (A): 1.915 -0.883 ----- 0.156 1.548 0.047 RESID 96 (S): 1.553 0.514 ----- -3.351 3.249 -1.384 RESID 97 (P): ----- 0.095 ----- 0.715 0.317 ----- RESID 98 (V): 0.750 -0.347 ----- 0.500 -3.446 1.037 RESID 99 (V): 1.769 0.202 ----- -0.252 -1.170 0.481 RESID 100 (H): 2.884 -0.017 ----- 0.444 0.792 0.447 RESID 101 (I): 4.594 0.349 ----- 0.370 -0.188 1.059 RESID 102 (R): 2.196 0.351 ----- -0.336 0.085 -0.127 RESID 103 (G): -0.277 ----- ----- 0.671 ----- 0.286 RESID 104 (L): -2.817 0.011 ----- -0.264 0.514 0.105 RESID 105 (I): -0.581 0.606 ----- -4.146 1.529 -0.791 RESID 106 (D): 3.927 -0.170 ----- 1.487 -1.358 -0.016 RESID 107 (G): 0.635 ----- ----- 0.531 ----- 0.879 RESID 108 (V): 1.260 0.035 ----- 0.859 -0.034 -0.692 RESID 109 (V): -0.108 0.352 ----- -1.231 2.696 0.707 RESID 110 (E): -0.365 -0.337 ----- 2.864 -0.500 0.587 RESID 111 (A): -0.292 -0.095 ----- 1.512 0.259 0.476 RESID 112 (D): -3.830 -0.146 ----- 1.064 0.686 -0.398 RESID 113 (L): 0.577 -0.175 ----- 0.687 -0.270 -0.115 RESID 114 (V): 1.009 -0.295 ----- 1.349 0.145 0.509 RESID 115 (E): -2.347 -0.175 ----- 1.022 0.311 0.127 RESID 116 (A): -3.204 0.023 ----- 0.711 1.415 -0.375 RESID 117 (L): -2.881 0.322 ----- 0.384 0.269 0.252 RESID 118 (Q): -0.280 0.318 ----- 0.411 -1.751 1.046 RESID 119 (E): -0.016 -0.060 ----- 0.550 0.140 0.136 RESID 120 (F): 2.381 -0.081 ----- 1.525 -1.967 0.185 RESID 121 (G): 2.714 ----- ----- 0.182 ----- 0.160 RESID 122 (P): ----- -0.114 ----- 0.154 -0.595 ----- RESID 123 (I): 2.509 -0.016 ----- 1.581 0.200 0.661 RESID 124 (S): 1.369 0.144 ----- 0.729 -0.214 0.335 RESID 125 (Y): 2.475 -0.130 ----- 0.747 1.168 0.021 RESID 126 (V): 1.199 0.100 ----- -0.026 -0.054 0.259 RESID 127 (V): 0.260 0.058 ----- 1.114 -0.777 0.426 RESID 128 (V): -0.400 -0.119 ----- 0.793 -2.093 0.458 RESID 129 (M): 2.444 ----- ----- ----- -1.048 -0.165 RESID 130 (P): ----- 0.086 ----- 0.609 1.028 ----- RESID 131 (K): ----- 0.060 ----- 0.545 ----- ----- RESID 132 (K): -2.695 0.003 ----- -0.249 ----- -0.350 RESID 133 (R): -1.695 -0.032 ----- 0.514 -0.555 0.375 RESID 134 (Q): -1.142 0.405 ----- -0.951 1.358 -0.168 RESID 135 (A): -1.359 0.368 ----- 0.212 2.582 0.948 RESID 136 (L): 1.073 0.079 ----- 0.153 -0.704 0.294 RESID 137 (V): 0.822 -0.187 ----- 0.458 -0.522 0.129 RESID 138 (E): 2.526 -0.152 ----- 0.339 0.097 0.325 RESID 139 (F): 2.757 -0.048 ----- 1.192 -0.686 0.016 RESID 140 (E): -1.503 -0.224 ----- 1.473 0.137 -0.050 RESID 141 (D): -1.101 0.239 ----- -0.620 1.940 0.764 RESID 142 (V): -1.083 -0.195 ----- 0.392 0.020 -0.075 RESID 143 (L): 1.279 -0.324 ----- 1.949 -0.208 -0.431 RESID 144 (G): -0.939 ----- ----- 0.410 ----- 0.012 RESID 145 (A): 0.164 -0.062 ----- 1.440 2.123 -1.104 RESID 146 (C): -1.071 0.146 ----- 0.284 -0.842 1.116 RESID 147 (N): 0.401 -0.062 ----- 0.490 -0.431 0.320 RESID 148 (A): 3.317 -0.245 ----- 1.127 -0.581 0.617 RESID 149 (V): 0.393 -0.577 ----- 2.978 0.141 1.090 RESID 150 (N): -0.334 0.031 ----- 0.802 2.804 1.194 RESID 151 (Y): 3.857 -0.299 ----- 1.938 0.009 0.413 RESID 152 (A): -1.027 -0.241 ----- -0.571 0.048 0.650 RESID 153 (A): 1.340 -0.186 ----- 1.488 -0.626 -0.280 RESID 154 (D): -3.920 0.257 ----- -0.097 ----- -0.554 RESID 155 (N): -0.129 -0.158 ----- 0.303 2.000 -0.063 RESID 156 (Q): -2.021 0.079 ----- -0.623 0.505 -0.133 RESID 157 (I): 4.890 -0.216 ----- 2.996 -2.970 0.743 RESID 158 (Y): 6.411 -0.497 ----- -0.476 -1.341 -0.019 RESID 159 (I): 1.551 -0.081 ----- -0.967 -2.105 0.843 RESID 160 (A): 12.375 -0.523 ----- 1.389 -2.746 1.726 RESID 161 (G): -3.771 ----- ----- 0.518 ----- 0.484 RESID 162 (H): 2.134 0.092 ----- 0.183 1.491 0.052 RESID 163 (P): ----- 0.105 ----- 0.957 0.086 ----- RESID 164 (A): 2.392 0.278 ----- -0.785 0.700 -0.327 RESID 165 (F): 2.142 0.017 ----- -0.001 -2.680 -0.519 RESID 166 (V): 0.795 -0.318 ----- 0.512 -0.400 -0.012 RESID 167 (N): -1.625 0.044 ----- 0.317 1.590 -0.351 RESID 168 (Y): 1.270 0.233 ----- 0.721 0.235 0.180 RESID 169 (S): 0.317 0.131 ----- -1.684 -0.011 -0.218 RESID 170 (T): ----- 0.245 ----- 0.014 1.044 ----- RESID 171 (S): 3.823 -0.102 ----- -0.140 -0.361 0.450 RESID 172 (Q): 2.258 -0.137 ----- -0.293 -1.519 0.245 RESID 173 (K): -4.265 -0.689 ----- 0.256 -0.214 -0.077 RESID 174 (I): 1.224 -0.435 ----- 1.769 -0.653 -0.271 RESID 175 (S): 5.492 ----- ----- ----- ----- 0.255 RESID 176 (R): 4.403 0.628 ----- -2.571 1.951 -0.456 RESID 177 (P): ----- 0.672 ----- 0.053 0.904 ----- RESID 178 (G): 5.306 ----- ----- 0.362 ----- 0.687 RESID 179 (D): 0.442 -0.092 ----- 0.764 -1.307 0.443 RESID 180 (S): -0.770 0.025 ----- -0.876 0.454 0.321 RESID 181 (D): 0.530 0.328 ----- -0.676 0.536 -0.344 RESID 182 (D): 2.535 -0.025 ----- -0.716 -0.708 0.602 RESID 183 (S): -0.279 -0.178 ----- 1.659 -1.212 -0.033 RESID 184 (R): -0.092 -0.149 ----- 0.544 -1.545 -0.052 RESID 185 (S): -0.311 0.045 ----- -0.374 0.228 -0.216 RESID 186 (V): 2.488 -0.111 ----- 1.254 -0.071 0.671 RESID 187 (N): 2.984 0.409 ----- -0.947 1.352 -0.294 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 93 Average Difference: -1.074 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 107 Average Difference: -0.007 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 101 Average Difference: -0.341 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 93 Average Difference: -0.047 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 93 Average Difference: -0.193 +/- 0.524 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.346 -0.016 RESID 85 (E): CA 56.443 56.443 55.802 0.641 RESID 85 (E): CB 36.172 36.172 30.114 6.058 RESID 86 (N): N 119.520 119.520 116.796 2.724 RESID 86 (N): HA 4.698 4.698 4.179 0.519 RESID 86 (N): CA 53.187 53.187 53.880 -0.693 RESID 86 (N): CB 39.214 39.214 38.048 1.166 RESID 86 (N): H 8.492 8.492 8.003 0.489 RESID 87 (Y): N 121.070 121.070 118.174 2.896 RESID 87 (Y): HA 4.577 4.577 4.667 -0.090 RESID 87 (Y): CA 57.914 57.914 59.518 -1.604 RESID 87 (Y): CB 38.717 38.717 38.950 -0.233 RESID 87 (Y): H 8.173 8.173 8.444 -0.271 RESID 88 (D): N 121.903 121.903 117.857 4.046 RESID 88 (D): HA 4.590 4.590 4.690 -0.100 RESID 88 (D): CA 54.121 54.121 53.094 1.027 RESID 88 (D): CB 41.463 41.463 43.060 -1.597 RESID 88 (D): H 8.205 8.205 7.853 0.352 RESID 89 (D): N 121.760 121.760 123.478 -1.718 RESID 89 (D): HA 4.835 4.835 4.718 0.117 RESID 89 (D): CA 52.104 52.104 52.873 -0.769 RESID 89 (D): CB 41.814 41.814 41.327 0.487 RESID 89 (D): H 8.035 8.035 8.413 -0.378 RESID 90 (P): HA 4.448 4.448 4.294 0.154 RESID 90 (P): CA 63.833 63.833 64.206 -0.373 RESID 90 (P): CB 32.184 32.184 32.283 -0.099 RESID 91 (H): N 117.637 117.637 115.779 1.858 RESID 91 (H): HA 4.682 4.682 4.774 -0.092 RESID 91 (H): CA 56.221 56.221 54.978 1.242 RESID 91 (H): CB 29.264 29.264 30.227 -0.963 RESID 91 (H): H 8.467 8.467 7.241 1.226 RESID 92 (K): N 121.067 121.067 120.337 0.730 RESID 92 (K): HA 4.418 4.418 4.169 0.249 RESID 92 (K): CA 56.110 56.110 58.105 -1.995 RESID 92 (K): CB 33.133 33.133 31.788 1.345 RESID 92 (K): H 7.923 7.923 9.165 -1.242 RESID 93 (T): N 119.990 119.990 111.518 8.472 RESID 93 (T): HA 4.541 4.541 4.708 -0.167 RESID 93 (T): CA 60.550 60.550 59.994 0.556 RESID 93 (T): CB 70.341 70.341 70.443 -0.102 RESID 93 (T): H 8.105 8.105 8.230 -0.125 RESID 94 (P): HA 4.284 4.284 4.351 -0.067 RESID 94 (P): CA 62.477 62.477 63.115 -0.638 RESID 94 (P): CB 32.245 32.245 31.811 0.434 RESID 95 (A): N 121.588 121.588 120.903 0.685 RESID 95 (A): HA 1.942 1.942 3.273 -1.331 RESID 95 (A): CA 52.176 52.176 52.311 -0.135 RESID 95 (A): CB 19.077 19.077 16.902 2.175 RESID 95 (A): H 7.689 7.689 7.720 -0.031 RESID 96 (S): N 115.382 115.382 114.226 1.156 RESID 96 (S): HA 4.972 4.972 4.554 0.418 RESID 96 (S): CA 53.248 53.248 56.806 -3.558 RESID 96 (S): CB 67.028 67.028 63.895 3.133 RESID 96 (S): H 6.513 6.513 8.057 -1.544 RESID 97 (P): HA 4.618 4.618 4.571 0.047 RESID 97 (P): CA 64.555 64.555 63.827 0.729 RESID 97 (P): CB 32.140 32.140 31.903 0.237 RESID 98 (V): N 119.140 119.140 119.133 0.007 RESID 98 (V): HA 5.052 5.052 5.269 -0.217 RESID 98 (V): CA 60.937 60.937 61.133 -0.196 RESID 98 (V): CB 31.783 31.783 34.867 -3.084 RESID 98 (V): H 8.573 8.573 7.656 0.917 RESID 99 (V): N 120.615 120.615 119.166 1.449 RESID 99 (V): HA 4.972 4.972 4.857 0.115 RESID 99 (V): CA 59.440 59.440 59.791 -0.351 RESID 99 (V): CB 33.979 33.979 35.468 -1.489 RESID 99 (V): H 9.500 9.500 8.987 0.513 RESID 100 (H): N 125.469 125.469 123.579 1.890 RESID 100 (H): HA 5.324 5.324 5.284 0.040 RESID 100 (H): CA 54.340 54.340 54.023 0.317 RESID 100 (H): CB 34.115 34.115 32.692 1.423 RESID 100 (H): H 9.477 9.477 9.156 0.321 RESID 101 (I): N 128.404 128.404 125.991 2.413 RESID 101 (I): HA 5.213 5.213 4.760 0.453 RESID 101 (I): CA 59.309 59.309 59.941 -0.632 RESID 101 (I): CB 38.955 38.955 40.399 -1.444 RESID 101 (I): H 9.384 9.384 8.505 0.879 RESID 102 (R): N 123.920 123.920 122.594 1.326 RESID 102 (R): HA 5.130 5.130 4.774 0.356 RESID 102 (R): CA 54.218 54.218 54.489 -0.271 RESID 102 (R): CB 34.282 34.282 34.320 -0.038 RESID 102 (R): H 8.972 8.972 8.962 0.010 RESID 103 (G): N 108.133 108.133 108.143 -0.010 RESID 103 (G): CA 45.876 45.876 45.186 0.690 RESID 103 (G): H 9.082 9.082 8.723 0.359 RESID 104 (L): N 116.963 116.963 119.765 -2.802 RESID 104 (L): HA 4.256 4.256 4.241 0.015 RESID 104 (L): CA 54.576 54.576 54.850 -0.274 RESID 104 (L): CB 42.832 42.832 42.330 0.502 RESID 104 (L): H 7.352 7.352 7.239 0.113 RESID 105 (I): N 115.391 115.391 115.901 -0.510 RESID 105 (I): HA 4.291 4.291 3.675 0.616 RESID 105 (I): CA 60.060 60.060 64.156 -4.096 RESID 105 (I): CB 39.592 39.592 38.057 1.535 RESID 105 (I): H 7.619 7.619 8.393 -0.774 RESID 106 (D): N 119.972 119.972 116.051 3.921 RESID 106 (D): HA 4.430 4.430 4.596 -0.166 RESID 106 (D): CA 55.770 55.770 54.285 1.485 RESID 106 (D): CB 41.147 41.147 42.489 -1.342 RESID 106 (D): H 7.998 7.998 8.002 -0.004 RESID 107 (G): N 109.601 109.601 108.495 1.106 RESID 107 (G): CA 45.444 45.444 44.993 0.451 RESID 107 (G): H 8.524 8.524 7.661 0.863 RESID 108 (V): N 120.038 120.038 118.331 1.707 RESID 108 (V): HA 4.072 4.072 4.005 0.067 RESID 108 (V): CA 63.360 63.360 62.516 0.844 RESID 108 (V): CB 32.128 32.128 32.528 -0.400 RESID 108 (V): H 7.024 7.024 7.669 -0.645 RESID 109 (V): N 119.135 119.135 118.652 0.483 RESID 109 (V): HA 4.799 4.799 4.404 0.395 RESID 109 (V): CA 59.127 59.127 59.905 -0.778 RESID 109 (V): CB 35.660 35.660 33.033 2.627 RESID 109 (V): H 8.880 8.880 8.331 0.549 RESID 110 (E): N 122.627 122.627 122.855 -0.228 RESID 110 (E): HA 3.607 3.607 3.972 -0.365 RESID 110 (E): CA 61.975 61.975 59.129 2.846 RESID 110 (E): CB 28.929 28.929 29.508 -0.579 RESID 110 (E): H 9.603 9.603 9.031 0.572 RESID 111 (A): N 118.291 118.291 118.306 -0.015 RESID 111 (A): HA 4.072 4.072 4.179 -0.107 RESID 111 (A): CA 55.422 55.422 53.711 1.711 RESID 111 (A): CB 18.647 18.647 18.351 0.296 RESID 111 (A): H 8.604 8.604 8.106 0.498 RESID 112 (D): N 115.647 115.647 119.268 -3.621 RESID 112 (D): HA 4.476 4.476 4.577 -0.101 RESID 112 (D): CA 57.490 57.490 56.478 1.012 RESID 112 (D): CB 42.002 42.002 41.416 0.586 RESID 112 (D): H 7.612 7.612 8.038 -0.426 RESID 113 (L): N 120.848 120.848 119.555 1.293 RESID 113 (L): HA 3.996 3.996 4.200 -0.204 RESID 113 (L): CA 57.822 57.822 57.447 0.375 RESID 113 (L): CB 41.117 41.117 41.958 -0.841 RESID 113 (L): H 7.319 7.319 7.575 -0.256 RESID 114 (V): N 118.911 118.911 117.812 1.099 RESID 114 (V): HA 3.368 3.368 3.594 -0.226 RESID 114 (V): CA 66.945 66.945 65.674 1.271 RESID 114 (V): CB 31.915 31.915 31.954 -0.039 RESID 114 (V): H 7.856 7.856 7.395 0.461 RESID 115 (E): N 117.004 117.004 119.362 -2.358 RESID 115 (E): HA 3.976 3.976 4.143 -0.167 RESID 115 (E): CA 59.362 59.362 58.422 0.940 RESID 115 (E): CB 29.691 29.691 29.212 0.478 RESID 115 (E): H 8.067 8.067 7.995 0.072 RESID 116 (A): N 116.819 116.819 120.093 -3.274 RESID 116 (A): HA 4.478 4.478 4.422 0.056 RESID 116 (A): CA 54.046 54.046 53.245 0.801 RESID 116 (A): CB 21.467 21.467 20.060 1.407 RESID 116 (A): H 7.115 7.115 7.503 -0.388 RESID 117 (L): N 114.158 114.158 116.984 -2.826 RESID 117 (L): HA 5.046 5.046 4.684 0.362 RESID 117 (L): CA 55.269 55.269 54.622 0.647 RESID 117 (L): CB 43.448 43.448 43.366 0.082 RESID 117 (L): H 7.827 7.827 7.553 0.274 RESID 118 (Q): N 118.824 118.824 119.975 -1.151 RESID 118 (Q): HA 4.682 4.682 4.387 0.295 RESID 118 (Q): CA 57.942 57.942 57.861 0.081 RESID 118 (Q): CB 26.773 26.773 28.317 -1.544 RESID 118 (Q): H 8.506 8.506 7.473 1.033 RESID 119 (E): N 117.865 117.865 119.109 -1.244 RESID 119 (E): HA 3.995 3.995 4.075 -0.080 RESID 119 (E): CA 57.622 57.622 57.458 0.164 RESID 119 (E): CB 29.050 29.050 28.803 0.246 RESID 119 (E): H 7.928 7.928 8.038 -0.110 RESID 120 (F): N 118.581 118.581 116.811 1.770 RESID 120 (F): HA 4.529 4.529 4.885 -0.356 RESID 120 (F): CA 59.579 59.579 57.925 1.654 RESID 120 (F): CB 38.359 38.359 40.363 -2.004 RESID 120 (F): H 7.791 7.791 7.507 0.284 RESID 121 (G): N 107.714 107.714 105.135 2.579 RESID 121 (G): CA 44.976 44.976 44.783 0.193 RESID 121 (G): H 7.475 7.475 7.313 0.162 RESID 122 (P): HA 4.595 4.595 4.701 -0.106 RESID 122 (P): CA 63.244 63.244 63.095 0.149 RESID 122 (P): CB 32.142 32.142 32.707 -0.565 RESID 123 (I): N 125.208 125.208 122.766 2.442 RESID 123 (I): HA 3.971 3.971 3.979 -0.008 RESID 123 (I): CA 61.760 61.760 60.153 1.607 RESID 123 (I): CB 40.972 40.972 40.773 0.199 RESID 123 (I): H 8.653 8.653 7.986 0.667 RESID 124 (S): N 122.827 122.827 120.446 2.381 RESID 124 (S): HA 4.651 4.651 4.530 0.121 RESID 124 (S): CA 59.320 59.320 58.985 0.335 RESID 124 (S): CB 64.823 64.823 65.315 -0.492 RESID 124 (S): H 9.281 9.281 8.945 0.336 RESID 125 (Y): N 121.148 121.148 116.676 4.472 RESID 125 (Y): HA 4.610 4.610 4.698 -0.088 RESID 125 (Y): CA 59.112 59.112 58.054 1.058 RESID 125 (Y): CB 42.865 42.865 41.948 0.917 RESID 125 (Y): H 7.947 7.947 7.842 0.105 RESID 126 (V): N 123.893 123.893 123.012 0.881 RESID 126 (V): HA 4.749 4.749 4.628 0.121 RESID 126 (V): CA 60.531 60.531 60.614 -0.083 RESID 126 (V): CB 35.693 35.693 35.835 -0.142 RESID 126 (V): H 7.443 7.443 7.239 0.204 RESID 127 (V): N 123.239 123.239 122.379 0.860 RESID 127 (V): HA 4.454 4.454 4.399 0.055 RESID 127 (V): CA 61.115 61.115 59.489 1.626 RESID 127 (V): CB 35.840 35.840 35.351 0.489 RESID 127 (V): H 8.917 8.917 8.630 0.287 RESID 128 (V): N 125.271 125.271 124.704 0.567 RESID 128 (V): HA 4.261 4.261 4.336 -0.075 RESID 128 (V): CA 61.668 61.668 60.867 0.801 RESID 128 (V): CB 33.172 33.172 35.484 -2.312 RESID 128 (V): H 8.841 8.841 8.367 0.474 RESID 129 (M): N 125.802 125.802 123.346 2.456 RESID 129 (M): CB 32.578 32.578 34.173 -1.595 RESID 129 (M): H 8.705 8.705 8.884 -0.179 RESID 130 (P): HA 4.316 4.316 4.291 0.025 RESID 130 (P): CA 65.571 65.571 64.602 0.969 RESID 130 (P): CB 32.551 32.551 31.680 0.871 RESID 131 (K): HA 4.202 4.202 4.219 -0.017 RESID 131 (K): CA 58.686 58.686 57.577 1.109 RESID 132 (K): N 114.460 114.460 117.388 -2.928 RESID 132 (K): HA 4.503 4.503 4.473 0.030 RESID 132 (K): CA 54.749 54.749 55.234 -0.485 RESID 132 (K): H 7.347 7.347 7.718 -0.371 RESID 133 (R): N 116.946 116.946 118.488 -1.542 RESID 133 (R): HA 3.941 3.941 3.944 -0.003 RESID 133 (R): CA 57.509 57.509 57.166 0.343 RESID 133 (R): CB 27.806 27.806 28.462 -0.656 RESID 133 (R): H 8.089 8.089 7.993 0.096 RESID 134 (Q): N 113.755 113.755 114.968 -1.213 RESID 134 (Q): HA 5.410 5.410 5.042 0.368 RESID 134 (Q): CA 53.558 53.558 54.550 -0.992 RESID 134 (Q): CB 35.763 35.763 34.415 1.348 RESID 134 (Q): H 7.355 7.355 7.592 -0.237 RESID 135 (A): N 119.434 119.434 120.666 -1.232 RESID 135 (A): HA 5.095 5.095 5.305 -0.210 RESID 135 (A): CA 51.360 51.360 50.958 0.403 RESID 135 (A): CB 24.882 24.882 22.422 2.461 RESID 135 (A): H 8.985 8.985 8.169 0.816 RESID 136 (L): N 119.835 119.835 119.133 0.702 RESID 136 (L): HA 5.473 5.473 5.429 0.044 RESID 136 (L): CA 53.880 53.880 53.812 0.068 RESID 136 (L): CB 46.228 46.228 47.162 -0.934 RESID 136 (L): H 9.024 9.024 8.664 0.360 RESID 137 (V): N 121.279 121.279 120.072 1.207 RESID 137 (V): HA 4.418 4.418 4.571 -0.153 RESID 137 (V): CA 61.158 61.158 60.997 0.161 RESID 137 (V): CB 34.897 34.897 35.971 -1.073 RESID 137 (V): H 8.870 8.870 8.704 0.166 RESID 138 (E): N 129.089 129.089 126.112 2.977 RESID 138 (E): HA 5.008 5.008 5.171 -0.163 RESID 138 (E): CA 54.460 54.460 54.113 0.347 RESID 138 (E): CB 32.984 32.984 33.014 -0.030 RESID 138 (E): H 9.263 9.263 8.941 0.322 RESID 139 (F): N 129.049 129.049 126.268 2.781 RESID 139 (F): HA 4.613 4.613 4.655 -0.042 RESID 139 (F): CA 60.037 60.037 58.857 1.180 RESID 139 (F): CB 39.579 39.579 40.217 -0.638 RESID 139 (F): H 9.440 9.440 9.435 0.005 RESID 140 (E): N 119.820 119.820 121.451 -1.631 RESID 140 (E): HA 4.042 4.042 4.241 -0.199 RESID 140 (E): CA 59.264 59.264 57.967 1.297 RESID 140 (E): CB 30.871 30.871 30.711 0.160 RESID 140 (E): H 8.695 8.695 8.735 -0.040 RESID 141 (D): N 115.192 115.192 115.995 -0.803 RESID 141 (D): HA 4.955 4.955 4.718 0.237 RESID 141 (D): CA 52.439 52.439 53.144 -0.705 RESID 141 (D): CB 45.696 45.696 43.654 2.042 RESID 141 (D): H 8.577 8.577 7.826 0.751 RESID 142 (V): N 122.159 122.159 124.058 -1.899 RESID 142 (V): HA 3.805 3.805 3.994 -0.189 RESID 142 (V): CA 64.988 64.988 64.598 0.390 RESID 142 (V): CB 32.146 32.146 32.097 0.049 RESID 142 (V): H 8.570 8.570 8.714 -0.144 RESID 143 (L): N 121.632 121.632 120.691 0.941 RESID 143 (L): HA 4.016 4.016 4.306 -0.290 RESID 143 (L): CA 58.403 58.403 56.816 1.587 RESID 143 (L): CB 41.287 41.287 41.508 -0.221 RESID 143 (L): H 8.495 8.495 8.823 -0.328 RESID 144 (G): N 105.889 105.889 106.505 -0.616 RESID 144 (G): CA 47.195 47.195 46.587 0.608 RESID 144 (G): H 7.701 7.701 7.694 0.007 RESID 145 (A): N 122.148 122.148 121.529 0.619 RESID 145 (A): HA 3.330 3.330 3.388 -0.058 RESID 145 (A): CA 54.949 54.949 53.560 1.389 RESID 145 (A): CB 20.889 20.889 18.853 2.036 RESID 145 (A): H 6.226 6.226 7.191 -0.965 RESID 146 (C): N 116.215 116.215 116.299 -0.084 RESID 146 (C): HA 4.660 4.660 4.543 0.117 RESID 146 (C): CA 61.174 61.174 60.306 0.868 RESID 146 (C): CB 26.955 26.955 27.893 -0.938 RESID 146 (C): H 8.716 8.716 7.773 0.943 RESID 147 (N): N 118.561 118.561 117.198 1.363 RESID 147 (N): HA 4.466 4.466 4.557 -0.091 RESID 147 (N): CA 55.710 55.710 54.205 1.505 RESID 147 (N): CB 37.575 37.575 38.979 -1.404 RESID 147 (N): H 8.351 8.351 7.572 0.779 RESID 148 (A): N 123.316 123.316 121.909 1.407 RESID 148 (A): HA 2.352 2.352 2.784 -0.432 RESID 148 (A): CA 54.906 54.906 53.497 1.409 RESID 148 (A): CB 18.140 18.140 18.980 -0.840 RESID 148 (A): H 7.462 7.462 6.854 0.608 RESID 149 (V): N 117.650 117.650 116.603 1.047 RESID 149 (V): HA 3.157 3.157 3.691 -0.534 RESID 149 (V): CA 67.158 67.158 63.913 3.245 RESID 149 (V): CB 31.433 31.433 30.685 0.748 RESID 149 (V): H 8.345 8.345 7.158 1.187 RESID 150 (N): N 117.987 117.987 117.751 0.236 RESID 150 (N): HA 4.518 4.518 4.482 0.036 RESID 150 (N): CA 56.019 56.019 54.904 1.115 RESID 150 (N): CB 41.264 41.264 38.334 2.930 RESID 150 (N): H 8.855 8.855 7.868 0.987 RESID 151 (Y): N 122.624 122.624 118.554 4.070 RESID 151 (Y): HA 4.195 4.195 4.551 -0.356 RESID 151 (Y): CA 62.179 62.179 59.706 2.474 RESID 151 (Y): CB 39.295 39.295 40.105 -0.810 RESID 151 (Y): H 8.000 8.000 7.365 0.635 RESID 152 (A): N 120.330 120.330 121.228 -0.898 RESID 152 (A): HA 4.540 4.540 4.843 -0.303 RESID 152 (A): CA 52.702 52.702 52.928 -0.226 RESID 152 (A): CB 18.676 18.676 18.728 -0.052 RESID 152 (A): H 8.070 8.070 7.416 0.654 RESID 153 (A): N 120.188 120.188 119.503 0.685 RESID 153 (A): HA 4.138 4.138 4.373 -0.235 RESID 153 (A): CA 55.003 55.003 53.567 1.436 RESID 153 (A): CB 18.465 18.465 19.306 -0.841 RESID 153 (A): H 7.500 7.500 7.772 -0.272 RESID 154 (D): N 113.070 113.070 116.481 -3.411 RESID 154 (D): HA 4.919 4.919 4.678 0.241 RESID 154 (D): CA 54.040 54.040 54.187 -0.147 RESID 154 (D): H 7.129 7.129 7.787 -0.658 RESID 155 (N): N 117.983 117.983 117.373 0.610 RESID 155 (N): HA 4.778 4.778 4.881 -0.103 RESID 155 (N): CA 52.150 52.150 52.371 -0.221 RESID 155 (N): CB 42.477 42.477 40.116 2.361 RESID 155 (N): H 7.713 7.713 7.667 0.046 RESID 156 (Q): N 117.303 117.303 119.697 -2.394 RESID 156 (Q): HA 4.409 4.409 4.388 0.021 RESID 156 (Q): CA 55.410 55.410 55.594 -0.184 RESID 156 (Q): CB 30.636 30.636 29.863 0.773 RESID 156 (Q): H 8.176 8.176 8.573 -0.397 RESID 157 (I): N 125.455 125.455 122.431 3.024 RESID 157 (I): HA 4.413 4.413 4.615 -0.202 RESID 157 (I): CA 61.461 61.461 59.169 2.292 RESID 157 (I): CB 39.105 39.105 41.085 -1.980 RESID 157 (I): H 8.918 8.918 8.458 0.460 RESID 158 (Y): N 126.365 126.365 126.114 0.251 RESID 158 (Y): HA 4.683 4.683 4.820 -0.137 RESID 158 (Y): CA 57.241 57.241 59.098 -1.857 RESID 158 (Y): CB 40.645 40.645 39.777 0.868 RESID 158 (Y): H 8.733 8.733 8.847 -0.114 RESID 159 (I): N 121.220 121.220 120.360 0.860 RESID 159 (I): HA 4.255 4.255 4.291 -0.036 RESID 159 (I): CA 60.130 60.130 61.181 -1.051 RESID 159 (I): CB 38.977 38.977 40.807 -1.830 RESID 159 (I): H 8.852 8.852 7.929 0.923 RESID 160 (A): N 131.890 131.890 119.475 12.415 RESID 160 (A): HA 4.108 4.108 4.632 -0.524 RESID 160 (A): CA 53.085 53.085 51.684 1.401 RESID 160 (A): CB 17.504 17.504 20.271 -2.767 RESID 160 (A): H 9.677 9.677 7.836 1.841 RESID 161 (G): N 101.533 101.533 105.290 -3.757 RESID 161 (G): CA 45.469 45.469 44.948 0.521 RESID 161 (G): H 8.674 8.674 8.187 0.487 RESID 162 (H): N 120.337 120.337 118.175 2.162 RESID 162 (H): HA 5.189 5.189 5.100 0.089 RESID 162 (H): CA 53.969 53.969 53.765 0.204 RESID 162 (H): CB 32.597 32.597 31.106 1.491 RESID 162 (H): H 7.966 7.966 7.899 0.067 RESID 163 (P): HA 4.268 4.268 3.545 0.723 RESID 163 (P): CA 63.310 63.310 62.477 0.833 RESID 163 (P): CB 32.169 32.169 31.997 0.172 RESID 164 (A): N 124.745 124.745 121.995 2.750 RESID 164 (A): HA 4.592 4.592 4.280 0.312 RESID 164 (A): CA 50.294 50.294 51.014 -0.720 RESID 164 (A): CB 22.720 22.720 21.799 0.921 RESID 164 (A): H 8.036 8.036 8.007 0.029 RESID 165 (F): N 118.002 118.002 115.758 2.244 RESID 165 (F): HA 4.960 4.960 4.947 0.013 RESID 165 (F): CA 57.221 57.221 57.238 -0.017 RESID 165 (F): CB 40.963 40.963 43.649 -2.686 RESID 165 (F): H 8.223 8.223 8.787 -0.564 RESID 166 (V): N 121.502 121.502 120.379 1.123 RESID 166 (V): HA 4.895 4.895 5.141 -0.246 RESID 166 (V): CA 60.829 60.829 60.400 0.429 RESID 166 (V): CB 34.855 34.855 35.392 -0.537 RESID 166 (V): H 8.614 8.614 8.661 -0.047 RESID 167 (N): N 121.446 121.446 122.556 -1.110 RESID 167 (N): HA 4.777 4.777 4.797 -0.020 RESID 167 (N): CA 51.961 51.961 51.569 0.392 RESID 167 (N): CB 42.575 42.575 40.839 1.736 RESID 167 (N): H 8.360 8.360 8.919 -0.559 RESID 168 (Y): N 120.459 120.459 119.455 1.004 RESID 168 (Y): HA 4.743 4.743 4.566 0.177 RESID 168 (Y): CA 60.088 60.088 59.731 0.357 RESID 168 (Y): CB 39.235 39.235 39.112 0.123 RESID 168 (Y): H 8.506 8.506 8.386 0.120 RESID 169 (S): N 115.466 115.466 113.529 1.937 RESID 169 (S): HA 4.791 4.791 4.884 -0.093 RESID 169 (S): CA 56.439 56.439 56.327 0.112 RESID 169 (S): CB 64.082 64.082 65.621 -1.539 RESID 169 (S): H 8.918 8.918 8.521 0.397 RESID 170 (T): HA 4.173 4.173 4.307 -0.134 RESID 170 (T): CA 63.884 63.884 62.698 1.186 RESID 170 (T): CB 69.038 69.038 68.757 0.281 RESID 171 (S): N 119.092 119.092 117.610 1.482 RESID 171 (S): HA 4.522 4.522 4.494 0.028 RESID 171 (S): CA 58.398 58.398 58.876 -0.478 RESID 171 (S): CB 64.162 64.162 64.099 0.063 RESID 171 (S): H 8.663 8.663 7.606 1.057 RESID 172 (Q): N 121.211 121.211 118.457 2.754 RESID 172 (Q): HA 4.447 4.447 4.528 -0.081 RESID 172 (Q): CA 55.788 55.788 56.008 -0.220 RESID 172 (Q): CB 29.287 29.287 30.174 -0.887 RESID 172 (Q): H 8.687 8.687 8.675 0.012 RESID 173 (K): N 116.453 116.453 121.087 -4.634 RESID 173 (K): HA 4.131 4.131 4.776 -0.645 RESID 173 (K): CA 55.751 55.751 55.788 -0.036 RESID 173 (K): CB 35.581 35.581 35.462 0.119 RESID 173 (K): H 7.513 7.513 7.542 -0.029 RESID 174 (I): N 124.969 124.969 125.916 -0.947 RESID 174 (I): HA 3.834 3.834 4.291 -0.457 RESID 174 (I): CA 63.040 63.040 61.429 1.611 RESID 174 (I): CB 38.760 38.760 39.317 -0.557 RESID 174 (I): H 8.701 8.701 8.950 -0.249 RESID 175 (S): N 124.113 124.113 120.058 4.055 RESID 175 (S): H 8.692 8.692 8.503 0.189 RESID 176 (R): N 125.524 125.524 123.022 2.502 RESID 176 (R): HA 4.702 4.702 4.092 0.610 RESID 176 (R): CA 53.538 53.538 55.755 -2.217 RESID 176 (R): CB 30.088 30.088 29.613 0.475 RESID 176 (R): H 8.379 8.379 8.712 -0.333 RESID 177 (P): HA 4.343 4.343 3.794 0.549 RESID 177 (P): CA 63.660 63.660 62.714 0.946 RESID 177 (P): CB 32.134 32.134 31.473 0.661 RESID 178 (G): N 109.773 109.773 108.967 0.806 RESID 178 (G): CA 45.400 45.400 45.368 0.032 RESID 178 (G): H 8.520 8.520 7.901 0.619 RESID 179 (D): N 120.705 120.705 119.738 0.967 RESID 179 (D): HA 4.664 4.664 4.827 -0.163 RESID 179 (D): CA 54.630 54.630 53.124 1.506 RESID 179 (D): CB 41.275 41.275 42.841 -1.566 RESID 179 (D): H 8.113 8.113 8.377 -0.264 RESID 180 (S): N 115.491 115.491 115.900 -0.409 RESID 180 (S): HA 4.510 4.510 4.750 -0.240 RESID 180 (S): CA 58.400 58.400 57.187 1.213 RESID 180 (S): CB 64.095 64.095 65.545 -1.450 RESID 180 (S): H 8.278 8.278 8.122 0.156 RESID 181 (D): N 122.472 122.472 120.920 1.552 RESID 181 (D): HA 4.690 4.690 4.475 0.215 RESID 181 (D): CA 54.614 54.614 56.052 -1.438 RESID 181 (D): CB 41.303 41.303 40.851 0.452 RESID 181 (D): H 8.371 8.371 8.885 -0.514 RESID 182 (D): N 121.277 121.277 116.972 4.305 RESID 182 (D): HA 4.661 4.661 4.616 0.045 RESID 182 (D): CA 54.668 54.668 55.606 -0.938 RESID 182 (D): CB 41.275 41.275 40.895 0.381 RESID 182 (D): H 8.323 8.323 8.504 -0.181 RESID 183 (S): N 116.407 116.407 113.702 2.705 RESID 183 (S): HA 4.426 4.426 4.590 -0.164 RESID 183 (S): CA 59.256 59.256 58.543 0.713 RESID 183 (S): CB 63.865 63.865 64.508 -0.643 RESID 183 (S): H 8.321 8.321 7.687 0.634 RESID 184 (R): N 122.019 122.019 121.941 0.078 RESID 184 (R): HA 4.420 4.420 4.350 0.070 RESID 184 (R): CA 56.430 56.430 55.915 0.515 RESID 184 (R): CB 30.629 30.629 31.152 -0.523 RESID 184 (R): H 8.161 8.161 7.410 0.751 RESID 185 (S): N 116.571 116.571 115.915 0.656 RESID 185 (S): HA 4.527 4.527 4.394 0.133 RESID 185 (S): CA 58.450 58.450 60.468 -2.018 RESID 185 (S): CB 63.868 63.868 62.999 0.869 RESID 185 (S): H 8.243 8.243 8.741 -0.498 RESID 186 (V): N 120.922 120.922 118.317 2.605 RESID 186 (V): HA 4.230 4.230 4.044 0.186 RESID 186 (V): CA 62.440 62.440 63.266 -0.826 RESID 186 (V): CB 32.801 32.801 31.673 1.128 RESID 186 (V): H 8.082 8.082 7.755 0.328 RESID 187 (N): N 122.174 122.174 117.795 4.379 RESID 187 (N): HA 4.864 4.864 4.740 0.124 RESID 187 (N): CA 53.390 53.390 53.154 0.236 RESID 187 (N): CB 39.361 39.361 38.974 0.387 RESID 187 (N): H 8.431 8.431 7.898 0.533 N HA C CA CB H RESID 86 (N): 2.724 0.519 ----- -0.693 1.166 0.489 RESID 87 (Y): 2.896 -0.090 ----- -1.604 -0.233 -0.271 RESID 88 (D): 4.046 -0.100 ----- 1.027 -1.597 0.352 RESID 89 (D): -1.718 0.117 ----- -0.769 0.487 -0.378 RESID 90 (P): ----- 0.154 ----- -0.373 -0.099 ----- RESID 91 (H): 1.858 -0.092 ----- 1.242 -0.963 1.226 RESID 92 (K): 0.730 0.249 ----- -1.995 1.345 -1.242 RESID 93 (T): 8.472 -0.167 ----- 0.556 -0.102 -0.125 RESID 94 (P): ----- -0.067 ----- -0.638 0.434 ----- RESID 95 (A): 0.685 -1.331 ----- -0.135 2.175 -0.031 RESID 96 (S): 1.156 0.418 ----- -3.558 3.133 -1.544 RESID 97 (P): ----- 0.047 ----- 0.729 0.237 ----- RESID 98 (V): 0.007 -0.217 ----- -0.196 -3.084 0.917 RESID 99 (V): 1.449 0.115 ----- -0.351 -1.489 0.513 RESID 100 (H): 1.890 0.040 ----- 0.317 1.423 0.321 RESID 101 (I): 2.413 0.453 ----- -0.632 -1.444 0.879 RESID 102 (R): 1.326 0.356 ----- -0.271 -0.038 0.010 RESID 103 (G): -0.010 ----- ----- 0.690 ----- 0.359 RESID 104 (L): -2.802 0.015 ----- -0.274 0.502 0.113 RESID 105 (I): -0.510 0.616 ----- -4.096 1.535 -0.774 RESID 106 (D): 3.921 -0.166 ----- 1.485 -1.342 -0.004 RESID 107 (G): 1.106 ----- ----- 0.451 ----- 0.863 RESID 108 (V): 1.707 0.067 ----- 0.844 -0.400 -0.645 RESID 109 (V): 0.483 0.395 ----- -0.778 2.627 0.549 RESID 110 (E): -0.228 -0.365 ----- 2.846 -0.579 0.572 RESID 111 (A): -0.015 -0.107 ----- 1.711 0.296 0.498 RESID 112 (D): -3.621 -0.101 ----- 1.012 0.586 -0.426 RESID 113 (L): 1.293 -0.204 ----- 0.375 -0.841 -0.256 RESID 114 (V): 1.099 -0.226 ----- 1.271 -0.039 0.461 RESID 115 (E): -2.358 -0.167 ----- 0.940 0.478 0.072 RESID 116 (A): -3.274 0.056 ----- 0.801 1.407 -0.388 RESID 117 (L): -2.826 0.362 ----- 0.647 0.082 0.274 RESID 118 (Q): -1.151 0.295 ----- 0.081 -1.544 1.033 RESID 119 (E): -1.244 -0.080 ----- 0.164 0.246 -0.110 RESID 120 (F): 1.770 -0.356 ----- 1.654 -2.004 0.284 RESID 121 (G): 2.579 ----- ----- 0.193 ----- 0.162 RESID 122 (P): ----- -0.106 ----- 0.149 -0.565 ----- RESID 123 (I): 2.442 -0.008 ----- 1.607 0.199 0.667 RESID 124 (S): 2.381 0.121 ----- 0.335 -0.492 0.336 RESID 125 (Y): 4.472 -0.088 ----- 1.058 0.917 0.105 RESID 126 (V): 0.881 0.121 ----- -0.083 -0.142 0.204 RESID 127 (V): 0.860 0.055 ----- 1.626 0.489 0.287 RESID 128 (V): 0.567 -0.075 ----- 0.801 -2.312 0.474 RESID 129 (M): 2.456 ----- ----- ----- -1.595 -0.179 RESID 130 (P): ----- 0.025 ----- 0.969 0.871 ----- RESID 131 (K): ----- -0.017 ----- 1.109 ----- ----- RESID 132 (K): -2.928 0.030 ----- -0.485 ----- -0.371 RESID 133 (R): -1.542 -0.003 ----- 0.343 -0.656 0.096 RESID 134 (Q): -1.213 0.368 ----- -0.992 1.348 -0.237 RESID 135 (A): -1.232 -0.210 ----- 0.403 2.461 0.816 RESID 136 (L): 0.702 0.044 ----- 0.068 -0.934 0.360 RESID 137 (V): 1.207 -0.153 ----- 0.161 -1.073 0.166 RESID 138 (E): 2.977 -0.163 ----- 0.347 -0.030 0.322 RESID 139 (F): 2.781 -0.042 ----- 1.180 -0.638 0.005 RESID 140 (E): -1.631 -0.199 ----- 1.297 0.160 -0.040 RESID 141 (D): -0.803 0.237 ----- -0.705 2.042 0.751 RESID 142 (V): -1.899 -0.189 ----- 0.390 0.049 -0.144 RESID 143 (L): 0.941 -0.290 ----- 1.587 -0.221 -0.328 RESID 144 (G): -0.616 ----- ----- 0.608 ----- 0.007 RESID 145 (A): 0.619 -0.058 ----- 1.389 2.036 -0.965 RESID 146 (C): -0.084 0.117 ----- 0.868 -0.938 0.943 RESID 147 (N): 1.363 -0.091 ----- 1.505 -1.404 0.779 RESID 148 (A): 1.407 -0.432 ----- 1.409 -0.840 0.608 RESID 149 (V): 1.047 -0.534 ----- 3.245 0.748 1.187 RESID 150 (N): 0.236 0.036 ----- 1.115 2.930 0.987 RESID 151 (Y): 4.070 -0.356 ----- 2.474 -0.810 0.635 RESID 152 (A): -0.898 -0.303 ----- -0.226 -0.052 0.654 RESID 153 (A): 0.685 -0.235 ----- 1.436 -0.841 -0.272 RESID 154 (D): -3.411 0.241 ----- -0.147 ----- -0.658 RESID 155 (N): 0.610 -0.103 ----- -0.221 2.361 0.046 RESID 156 (Q): -2.394 0.021 ----- -0.184 0.773 -0.397 RESID 157 (I): 3.024 -0.202 ----- 2.292 -1.980 0.460 RESID 158 (Y): 0.251 -0.137 ----- -1.857 0.868 -0.114 RESID 159 (I): 0.860 -0.036 ----- -1.051 -1.830 0.923 RESID 160 (A): 12.415 -0.524 ----- 1.401 -2.767 1.841 RESID 161 (G): -3.757 ----- ----- 0.521 ----- 0.487 RESID 162 (H): 2.162 0.089 ----- 0.204 1.491 0.067 RESID 163 (P): ----- 0.723 ----- 0.833 0.172 ----- RESID 164 (A): 2.750 0.312 ----- -0.720 0.921 0.029 RESID 165 (F): 2.244 0.013 ----- -0.017 -2.686 -0.564 RESID 166 (V): 1.123 -0.246 ----- 0.429 -0.537 -0.047 RESID 167 (N): -1.110 -0.020 ----- 0.392 1.736 -0.559 RESID 168 (Y): 1.004 0.177 ----- 0.357 0.123 0.120 RESID 169 (S): 1.937 -0.093 ----- 0.112 -1.539 0.397 RESID 170 (T): ----- -0.134 ----- 1.186 0.281 ----- RESID 171 (S): 1.482 0.028 ----- -0.478 0.063 1.057 RESID 172 (Q): 2.754 -0.081 ----- -0.220 -0.887 0.012 RESID 173 (K): -4.634 -0.645 ----- -0.036 0.119 -0.029 RESID 174 (I): -0.947 -0.457 ----- 1.611 -0.557 -0.249 RESID 175 (S): 4.055 ----- ----- ----- ----- 0.189 RESID 176 (R): 2.502 0.610 ----- -2.217 0.475 -0.333 RESID 177 (P): ----- 0.549 ----- 0.946 0.661 ----- RESID 178 (G): 0.806 ----- ----- 0.032 ----- 0.619 RESID 179 (D): 0.967 -0.163 ----- 1.506 -1.566 -0.264 RESID 180 (S): -0.409 -0.240 ----- 1.213 -1.450 0.156 RESID 181 (D): 1.552 0.215 ----- -1.438 0.452 -0.514 RESID 182 (D): 4.305 0.045 ----- -0.938 0.381 -0.181 RESID 183 (S): 2.705 -0.164 ----- 0.713 -0.643 0.634 RESID 184 (R): 0.078 0.070 ----- 0.515 -0.523 0.751 RESID 185 (S): 0.656 0.133 ----- -2.018 0.869 -0.498 RESID 186 (V): 2.605 0.186 ----- -0.826 1.128 0.328 RESID 187 (N): 4.379 0.124 ----- 0.236 0.387 0.533 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 93 Average Difference: -0.900 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 107 Average Difference: -0.006 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 101 Average Difference: -0.301 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 93 Average Difference: -0.058 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 93 Average Difference: -0.170 +/- 0.558 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 85 (E): HA 4.330 4.330 4.530 -0.200 RESID 85 (E): CA 56.443 56.443 55.126 1.317 RESID 85 (E): CB 36.172 36.172 32.575 3.597 RESID 86 (N): N 119.520 119.520 119.888 -0.368 RESID 86 (N): HA 4.698 4.698 4.486 0.212 RESID 86 (N): CA 53.187 53.187 51.791 1.396 RESID 86 (N): CB 39.214 39.214 38.880 0.334 RESID 86 (N): H 8.492 8.492 8.354 0.138 RESID 87 (Y): N 121.070 121.070 115.793 5.277 RESID 87 (Y): HA 4.577 4.577 4.472 0.105 RESID 87 (Y): CA 57.914 57.914 58.683 -0.769 RESID 87 (Y): CB 38.717 38.717 37.724 0.993 RESID 87 (Y): H 8.173 8.173 8.430 -0.257 RESID 88 (D): N 121.903 121.903 118.914 2.989 RESID 88 (D): HA 4.590 4.590 4.700 -0.110 RESID 88 (D): CA 54.121 54.121 53.321 0.800 RESID 88 (D): CB 41.463 41.463 41.975 -0.512 RESID 88 (D): H 8.205 8.205 7.772 0.433 RESID 89 (D): N 121.760 121.760 118.102 3.658 RESID 89 (D): HA 4.835 4.835 4.295 0.540 RESID 89 (D): CA 52.104 52.104 54.611 -2.507 RESID 89 (D): CB 41.814 41.814 38.949 2.865 RESID 89 (D): H 8.035 8.035 7.728 0.307 RESID 90 (P): HA 4.448 4.448 4.286 0.162 RESID 90 (P): CA 63.833 63.833 64.638 -0.805 RESID 90 (P): CB 32.184 32.184 32.315 -0.131 RESID 91 (H): N 117.637 117.637 113.804 3.833 RESID 91 (H): HA 4.682 4.682 4.647 0.035 RESID 91 (H): CA 56.221 56.221 55.599 0.622 RESID 91 (H): CB 29.264 29.264 29.982 -0.718 RESID 91 (H): H 8.467 8.467 7.271 1.196 RESID 92 (K): N 121.067 121.067 118.992 2.075 RESID 92 (K): HA 4.418 4.418 4.030 0.388 RESID 92 (K): CA 56.110 56.110 56.951 -0.841 RESID 92 (K): CB 33.133 33.133 30.606 2.527 RESID 92 (K): H 7.923 7.923 8.272 -0.349 RESID 93 (T): N 119.990 119.990 110.243 9.747 RESID 93 (T): HA 4.541 4.541 4.428 0.113 RESID 93 (T): CA 60.550 60.550 60.898 -0.348 RESID 93 (T): CB 70.341 70.341 69.357 0.984 RESID 93 (T): H 8.105 8.105 7.785 0.320 RESID 94 (P): HA 4.284 4.284 4.283 0.001 RESID 94 (P): CA 62.477 62.477 63.151 -0.674 RESID 94 (P): CB 32.245 32.245 31.748 0.497 RESID 95 (A): N 121.588 121.588 120.706 0.882 RESID 95 (A): HA 1.942 1.942 2.765 -0.823 RESID 95 (A): CA 52.176 52.176 52.049 0.127 RESID 95 (A): CB 19.077 19.077 17.137 1.940 RESID 95 (A): H 7.689 7.689 7.600 0.089 RESID 96 (S): N 115.382 115.382 114.489 0.893 RESID 96 (S): HA 4.972 4.972 4.414 0.558 RESID 96 (S): CA 53.248 53.248 57.236 -3.988 RESID 96 (S): CB 67.028 67.028 63.728 3.300 RESID 96 (S): H 6.513 6.513 8.147 -1.634 RESID 97 (P): HA 4.618 4.618 4.530 0.088 RESID 97 (P): CA 64.555 64.555 63.907 0.648 RESID 97 (P): CB 32.140 32.140 32.112 0.028 RESID 98 (V): N 119.140 119.140 117.946 1.194 RESID 98 (V): HA 5.052 5.052 5.265 -0.213 RESID 98 (V): CA 60.937 60.937 60.763 0.174 RESID 98 (V): CB 31.783 31.783 34.994 -3.211 RESID 98 (V): H 8.573 8.573 7.573 1.000 RESID 99 (V): N 120.615 120.615 119.168 1.447 RESID 99 (V): HA 4.972 4.972 4.850 0.122 RESID 99 (V): CA 59.440 59.440 59.673 -0.234 RESID 99 (V): CB 33.979 33.979 35.340 -1.361 RESID 99 (V): H 9.500 9.500 8.941 0.559 RESID 100 (H): N 125.469 125.469 123.308 2.161 RESID 100 (H): HA 5.324 5.324 5.289 0.035 RESID 100 (H): CA 54.340 54.340 53.956 0.384 RESID 100 (H): CB 34.115 34.115 32.861 1.254 RESID 100 (H): H 9.477 9.477 9.134 0.343 RESID 101 (I): N 128.404 128.404 125.874 2.530 RESID 101 (I): HA 5.213 5.213 4.849 0.364 RESID 101 (I): CA 59.309 59.309 59.925 -0.616 RESID 101 (I): CB 38.955 38.955 40.421 -1.466 RESID 101 (I): H 9.384 9.384 8.547 0.837 RESID 102 (R): N 123.920 123.920 122.464 1.456 RESID 102 (R): HA 5.130 5.130 4.807 0.323 RESID 102 (R): CA 54.218 54.218 54.362 -0.144 RESID 102 (R): CB 34.282 34.282 34.141 0.141 RESID 102 (R): H 8.972 8.972 9.012 -0.040 RESID 103 (G): N 108.133 108.133 108.071 0.062 RESID 103 (G): CA 45.876 45.876 45.193 0.683 RESID 103 (G): H 9.082 9.082 8.752 0.330 RESID 104 (L): N 116.963 116.963 119.740 -2.777 RESID 104 (L): HA 4.256 4.256 4.249 0.007 RESID 104 (L): CA 54.576 54.576 54.820 -0.244 RESID 104 (L): CB 42.832 42.832 42.320 0.512 RESID 104 (L): H 7.352 7.352 7.266 0.086 RESID 105 (I): N 115.391 115.391 116.045 -0.654 RESID 105 (I): HA 4.291 4.291 3.674 0.617 RESID 105 (I): CA 60.060 60.060 64.254 -4.194 RESID 105 (I): CB 39.592 39.592 38.082 1.510 RESID 105 (I): H 7.619 7.619 8.377 -0.758 RESID 106 (D): N 119.972 119.972 115.925 4.047 RESID 106 (D): HA 4.430 4.430 4.594 -0.164 RESID 106 (D): CA 55.770 55.770 54.389 1.381 RESID 106 (D): CB 41.147 41.147 42.172 -1.024 RESID 106 (D): H 7.998 7.998 8.071 -0.073 RESID 107 (G): N 109.601 109.601 108.756 0.845 RESID 107 (G): CA 45.444 45.444 45.024 0.420 RESID 107 (G): H 8.524 8.524 7.750 0.774 RESID 108 (V): N 120.038 120.038 121.477 -1.439 RESID 108 (V): HA 4.072 4.072 3.960 0.112 RESID 108 (V): CA 63.360 63.360 63.477 -0.117 RESID 108 (V): CB 32.128 32.128 32.887 -0.759 RESID 108 (V): H 7.024 7.024 7.699 -0.675 RESID 109 (V): N 119.135 119.135 123.975 -4.840 RESID 109 (V): HA 4.799 4.799 4.583 0.216 RESID 109 (V): CA 59.127 59.127 59.854 -0.727 RESID 109 (V): CB 35.660 35.660 33.338 2.322 RESID 109 (V): H 8.880 8.880 8.035 0.845 RESID 110 (E): N 122.627 122.627 122.245 0.382 RESID 110 (E): HA 3.607 3.607 3.866 -0.259 RESID 110 (E): CA 61.975 61.975 59.458 2.517 RESID 110 (E): CB 28.929 28.929 29.446 -0.517 RESID 110 (E): H 9.603 9.603 8.949 0.654 RESID 111 (A): N 118.291 118.291 117.747 0.544 RESID 111 (A): HA 4.072 4.072 4.196 -0.124 RESID 111 (A): CA 55.422 55.422 53.587 1.835 RESID 111 (A): CB 18.647 18.647 18.251 0.396 RESID 111 (A): H 8.604 8.604 8.095 0.509 RESID 112 (D): N 115.647 115.647 118.121 -2.474 RESID 112 (D): HA 4.476 4.476 4.724 -0.248 RESID 112 (D): CA 57.490 57.490 55.787 1.703 RESID 112 (D): CB 42.002 42.002 42.544 -0.542 RESID 112 (D): H 7.612 7.612 7.844 -0.232 RESID 113 (L): N 120.848 120.848 120.919 -0.071 RESID 113 (L): HA 3.996 3.996 4.173 -0.177 RESID 113 (L): CA 57.822 57.822 57.660 0.162 RESID 113 (L): CB 41.117 41.117 41.960 -0.843 RESID 113 (L): H 7.319 7.319 7.429 -0.110 RESID 114 (V): N 118.911 118.911 118.181 0.730 RESID 114 (V): HA 3.368 3.368 3.594 -0.226 RESID 114 (V): CA 66.945 66.945 65.779 1.166 RESID 114 (V): CB 31.915 31.915 31.930 -0.015 RESID 114 (V): H 7.856 7.856 7.377 0.479 RESID 115 (E): N 117.004 117.004 118.974 -1.970 RESID 115 (E): HA 3.976 3.976 4.131 -0.155 RESID 115 (E): CA 59.362 59.362 58.404 0.958 RESID 115 (E): CB 29.691 29.691 29.068 0.623 RESID 115 (E): H 8.067 8.067 8.394 -0.327 RESID 116 (A): N 116.819 116.819 120.115 -3.296 RESID 116 (A): HA 4.478 4.478 4.449 0.029 RESID 116 (A): CA 54.046 54.046 53.153 0.894 RESID 116 (A): CB 21.467 21.467 20.098 1.369 RESID 116 (A): H 7.115 7.115 7.504 -0.389 RESID 117 (L): N 114.158 114.158 117.188 -3.030 RESID 117 (L): HA 5.046 5.046 4.707 0.339 RESID 117 (L): CA 55.269 55.269 54.696 0.573 RESID 117 (L): CB 43.448 43.448 43.355 0.093 RESID 117 (L): H 7.827 7.827 7.560 0.267 RESID 118 (Q): N 118.824 118.824 119.849 -1.025 RESID 118 (Q): HA 4.682 4.682 4.362 0.320 RESID 118 (Q): CA 57.942 57.942 57.776 0.166 RESID 118 (Q): CB 26.773 26.773 28.248 -1.475 RESID 118 (Q): H 8.506 8.506 7.508 0.998 RESID 119 (E): N 117.865 117.865 119.074 -1.209 RESID 119 (E): HA 3.995 3.995 4.059 -0.064 RESID 119 (E): CA 57.622 57.622 57.528 0.094 RESID 119 (E): CB 29.050 29.050 29.002 0.048 RESID 119 (E): H 7.928 7.928 8.032 -0.104 RESID 120 (F): N 118.581 118.581 116.480 2.101 RESID 120 (F): HA 4.529 4.529 4.597 -0.068 RESID 120 (F): CA 59.579 59.579 58.063 1.516 RESID 120 (F): CB 38.359 38.359 40.216 -1.857 RESID 120 (F): H 7.791 7.791 7.490 0.301 RESID 121 (G): N 107.714 107.714 104.982 2.732 RESID 121 (G): CA 44.976 44.976 44.793 0.183 RESID 121 (G): H 7.475 7.475 7.321 0.154 RESID 122 (P): HA 4.595 4.595 4.702 -0.107 RESID 122 (P): CA 63.244 63.244 63.113 0.131 RESID 122 (P): CB 32.142 32.142 32.699 -0.557 RESID 123 (I): N 125.208 125.208 122.910 2.298 RESID 123 (I): HA 3.971 3.971 3.983 -0.012 RESID 123 (I): CA 61.760 61.760 60.178 1.582 RESID 123 (I): CB 40.972 40.972 40.723 0.249 RESID 123 (I): H 8.653 8.653 8.014 0.639 RESID 124 (S): N 122.827 122.827 121.495 1.332 RESID 124 (S): HA 4.651 4.651 4.500 0.151 RESID 124 (S): CA 59.320 59.320 58.671 0.649 RESID 124 (S): CB 64.823 64.823 64.963 -0.140 RESID 124 (S): H 9.281 9.281 8.940 0.341 RESID 125 (Y): N 121.148 121.148 118.399 2.749 RESID 125 (Y): HA 4.610 4.610 4.693 -0.083 RESID 125 (Y): CA 59.112 59.112 58.429 0.683 RESID 125 (Y): CB 42.865 42.865 41.769 1.096 RESID 125 (Y): H 7.947 7.947 7.881 0.066 RESID 126 (V): N 123.893 123.893 123.065 0.828 RESID 126 (V): HA 4.749 4.749 4.648 0.101 RESID 126 (V): CA 60.531 60.531 60.739 -0.208 RESID 126 (V): CB 35.693 35.693 35.185 0.508 RESID 126 (V): H 7.443 7.443 7.356 0.087 RESID 127 (V): N 123.239 123.239 123.175 0.064 RESID 127 (V): HA 4.454 4.454 4.353 0.101 RESID 127 (V): CA 61.115 61.115 60.226 0.889 RESID 127 (V): CB 35.840 35.840 36.418 -0.578 RESID 127 (V): H 8.917 8.917 8.734 0.183 RESID 128 (V): N 125.271 125.271 125.672 -0.401 RESID 128 (V): HA 4.261 4.261 4.346 -0.085 RESID 128 (V): CA 61.668 61.668 60.846 0.822 RESID 128 (V): CB 33.172 33.172 34.647 -1.475 RESID 128 (V): H 8.841 8.841 8.318 0.523 RESID 129 (M): N 125.802 125.802 123.680 2.122 RESID 129 (M): CB 32.578 32.578 33.707 -1.129 RESID 129 (M): H 8.705 8.705 9.128 -0.423 RESID 130 (P): HA 4.316 4.316 4.319 -0.003 RESID 130 (P): CA 65.571 65.571 64.479 1.092 RESID 130 (P): CB 32.551 32.551 31.538 1.013 RESID 131 (K): HA 4.202 4.202 4.181 0.021 RESID 131 (K): CA 58.686 58.686 57.820 0.866 RESID 132 (K): N 114.460 114.460 115.935 -1.475 RESID 132 (K): HA 4.503 4.503 4.445 0.058 RESID 132 (K): CA 54.749 54.749 55.610 -0.861 RESID 132 (K): H 7.347 7.347 7.670 -0.323 RESID 133 (R): N 116.946 116.946 118.551 -1.605 RESID 133 (R): HA 3.941 3.941 3.928 0.013 RESID 133 (R): CA 57.509 57.509 57.206 0.302 RESID 133 (R): CB 27.806 27.806 28.219 -0.413 RESID 133 (R): H 8.089 8.089 8.171 -0.082 RESID 134 (Q): N 113.755 113.755 115.500 -1.745 RESID 134 (Q): HA 5.410 5.410 5.098 0.312 RESID 134 (Q): CA 53.558 53.558 54.414 -0.856 RESID 134 (Q): CB 35.763 35.763 34.278 1.485 RESID 134 (Q): H 7.355 7.355 7.812 -0.457 RESID 135 (A): N 119.434 119.434 120.451 -1.017 RESID 135 (A): HA 5.095 5.095 4.715 0.380 RESID 135 (A): CA 51.360 51.360 51.339 0.021 RESID 135 (A): CB 24.882 24.882 22.268 2.614 RESID 135 (A): H 8.985 8.985 8.162 0.823 RESID 136 (L): N 119.835 119.835 118.868 0.967 RESID 136 (L): HA 5.473 5.473 5.420 0.053 RESID 136 (L): CA 53.880 53.880 53.789 0.091 RESID 136 (L): CB 46.228 46.228 47.122 -0.894 RESID 136 (L): H 9.024 9.024 8.712 0.312 RESID 137 (V): N 121.279 121.279 120.346 0.933 RESID 137 (V): HA 4.418 4.418 4.641 -0.223 RESID 137 (V): CA 61.158 61.158 60.719 0.439 RESID 137 (V): CB 34.897 34.897 35.591 -0.694 RESID 137 (V): H 8.870 8.870 8.664 0.206 RESID 138 (E): N 129.089 129.089 126.567 2.522 RESID 138 (E): HA 5.008 5.008 5.099 -0.091 RESID 138 (E): CA 54.460 54.460 54.149 0.311 RESID 138 (E): CB 32.984 32.984 32.873 0.111 RESID 138 (E): H 9.263 9.263 8.995 0.268 RESID 139 (F): N 129.049 129.049 126.315 2.734 RESID 139 (F): HA 4.613 4.613 4.660 -0.047 RESID 139 (F): CA 60.037 60.037 58.820 1.217 RESID 139 (F): CB 39.579 39.579 40.249 -0.670 RESID 139 (F): H 9.440 9.440 9.319 0.121 RESID 140 (E): N 119.820 119.820 121.492 -1.672 RESID 140 (E): HA 4.042 4.042 4.233 -0.191 RESID 140 (E): CA 59.264 59.264 58.007 1.257 RESID 140 (E): CB 30.871 30.871 30.702 0.169 RESID 140 (E): H 8.695 8.695 8.750 -0.055 RESID 141 (D): N 115.192 115.192 116.011 -0.819 RESID 141 (D): HA 4.955 4.955 4.728 0.227 RESID 141 (D): CA 52.439 52.439 53.219 -0.780 RESID 141 (D): CB 45.696 45.696 43.494 2.202 RESID 141 (D): H 8.577 8.577 7.787 0.790 RESID 142 (V): N 122.159 122.159 123.964 -1.805 RESID 142 (V): HA 3.805 3.805 3.920 -0.115 RESID 142 (V): CA 64.988 64.988 64.637 0.351 RESID 142 (V): CB 32.146 32.146 32.120 0.026 RESID 142 (V): H 8.570 8.570 8.657 -0.087 RESID 143 (L): N 121.632 121.632 120.476 1.156 RESID 143 (L): HA 4.016 4.016 4.266 -0.250 RESID 143 (L): CA 58.403 58.403 56.713 1.690 RESID 143 (L): CB 41.287 41.287 41.590 -0.303 RESID 143 (L): H 8.495 8.495 8.743 -0.248 RESID 144 (G): N 105.889 105.889 106.483 -0.594 RESID 144 (G): CA 47.195 47.195 46.547 0.648 RESID 144 (G): H 7.701 7.701 7.691 0.010 RESID 145 (A): N 122.148 122.148 121.505 0.643 RESID 145 (A): HA 3.330 3.330 3.393 -0.063 RESID 145 (A): CA 54.949 54.949 53.580 1.369 RESID 145 (A): CB 20.889 20.889 18.895 1.994 RESID 145 (A): H 6.226 6.226 7.158 -0.932 RESID 146 (C): N 116.215 116.215 115.266 0.949 RESID 146 (C): HA 4.660 4.660 4.560 0.100 RESID 146 (C): CA 61.174 61.174 60.110 1.064 RESID 146 (C): CB 26.955 26.955 27.499 -0.544 RESID 146 (C): H 8.716 8.716 7.920 0.796 RESID 147 (N): N 118.561 118.561 116.816 1.745 RESID 147 (N): HA 4.466 4.466 4.605 -0.139 RESID 147 (N): CA 55.710 55.710 53.697 2.013 RESID 147 (N): CB 37.575 37.575 38.755 -1.180 RESID 147 (N): H 8.351 8.351 7.407 0.944 RESID 148 (A): N 123.316 123.316 121.357 1.959 RESID 148 (A): HA 2.352 2.352 2.751 -0.399 RESID 148 (A): CA 54.906 54.906 53.566 1.340 RESID 148 (A): CB 18.140 18.140 18.979 -0.839 RESID 148 (A): H 7.462 7.462 6.973 0.489 RESID 149 (V): N 117.650 117.650 117.109 0.541 RESID 149 (V): HA 3.157 3.157 3.628 -0.471 RESID 149 (V): CA 67.158 67.158 64.200 2.958 RESID 149 (V): CB 31.433 31.433 31.076 0.357 RESID 149 (V): H 8.345 8.345 7.056 1.289 RESID 150 (N): N 117.987 117.987 116.066 1.921 RESID 150 (N): HA 4.518 4.518 4.448 0.070 RESID 150 (N): CA 56.019 56.019 55.257 0.762 RESID 150 (N): CB 41.264 41.264 38.248 3.016 RESID 150 (N): H 8.855 8.855 8.024 0.831 RESID 151 (Y): N 122.624 122.624 118.083 4.541 RESID 151 (Y): HA 4.195 4.195 4.562 -0.367 RESID 151 (Y): CA 62.179 62.179 59.259 2.920 RESID 151 (Y): CB 39.295 39.295 40.424 -1.129 RESID 151 (Y): H 8.000 8.000 7.293 0.707 RESID 152 (A): N 120.330 120.330 120.220 0.110 RESID 152 (A): HA 4.540 4.540 4.820 -0.280 RESID 152 (A): CA 52.702 52.702 52.052 0.650 RESID 152 (A): CB 18.676 18.676 19.080 -0.404 RESID 152 (A): H 8.070 8.070 7.487 0.583 RESID 153 (A): N 120.188 120.188 120.605 -0.417 RESID 153 (A): HA 4.138 4.138 4.233 -0.095 RESID 153 (A): CA 55.003 55.003 53.497 1.506 RESID 153 (A): CB 18.465 18.465 19.245 -0.780 RESID 153 (A): H 7.500 7.500 7.593 -0.093 RESID 154 (D): N 113.070 113.070 114.426 -1.356 RESID 154 (D): HA 4.919 4.919 4.631 0.288 RESID 154 (D): CA 54.040 54.040 53.804 0.236 RESID 154 (D): H 7.129 7.129 8.073 -0.944 RESID 155 (N): N 117.983 117.983 118.183 -0.200 RESID 155 (N): HA 4.778 4.778 4.810 -0.032 RESID 155 (N): CA 52.150 52.150 52.099 0.051 RESID 155 (N): CB 42.477 42.477 40.543 1.934 RESID 155 (N): H 7.713 7.713 7.656 0.057 RESID 156 (Q): N 117.303 117.303 118.607 -1.304 RESID 156 (Q): HA 4.409 4.409 4.291 0.118 RESID 156 (Q): CA 55.410 55.410 55.141 0.269 RESID 156 (Q): CB 30.636 30.636 30.094 0.542 RESID 156 (Q): H 8.176 8.176 8.305 -0.129 RESID 157 (I): N 125.455 125.455 122.522 2.933 RESID 157 (I): HA 4.413 4.413 4.659 -0.246 RESID 157 (I): CA 61.461 61.461 59.203 2.259 RESID 157 (I): CB 39.105 39.105 41.103 -1.998 RESID 157 (I): H 8.918 8.918 8.545 0.373 RESID 158 (Y): N 126.365 126.365 125.828 0.537 RESID 158 (Y): HA 4.683 4.683 4.882 -0.199 RESID 158 (Y): CA 57.241 57.241 58.852 -1.611 RESID 158 (Y): CB 40.645 40.645 40.079 0.566 RESID 158 (Y): H 8.733 8.733 8.829 -0.096 RESID 159 (I): N 121.220 121.220 120.213 1.007 RESID 159 (I): HA 4.255 4.255 4.305 -0.050 RESID 159 (I): CA 60.130 60.130 61.154 -1.024 RESID 159 (I): CB 38.977 38.977 40.766 -1.789 RESID 159 (I): H 8.852 8.852 7.946 0.906 RESID 160 (A): N 131.890 131.890 119.641 12.249 RESID 160 (A): HA 4.108 4.108 4.653 -0.545 RESID 160 (A): CA 53.085 53.085 51.660 1.425 RESID 160 (A): CB 17.504 17.504 20.369 -2.865 RESID 160 (A): H 9.677 9.677 7.906 1.771 RESID 161 (G): N 101.533 101.533 105.369 -3.836 RESID 161 (G): CA 45.469 45.469 44.949 0.520 RESID 161 (G): H 8.674 8.674 8.193 0.481 RESID 162 (H): N 120.337 120.337 118.243 2.094 RESID 162 (H): HA 5.189 5.189 5.102 0.087 RESID 162 (H): CA 53.969 53.969 53.766 0.203 RESID 162 (H): CB 32.597 32.597 31.148 1.449 RESID 162 (H): H 7.966 7.966 7.914 0.052 RESID 163 (P): HA 4.268 4.268 3.555 0.713 RESID 163 (P): CA 63.310 63.310 62.367 0.943 RESID 163 (P): CB 32.169 32.169 32.067 0.102 RESID 164 (A): N 124.745 124.745 121.905 2.840 RESID 164 (A): HA 4.592 4.592 4.328 0.264 RESID 164 (A): CA 50.294 50.294 51.015 -0.721 RESID 164 (A): CB 22.720 22.720 21.897 0.823 RESID 164 (A): H 8.036 8.036 8.045 -0.009 RESID 165 (F): N 118.002 118.002 115.879 2.123 RESID 165 (F): HA 4.960 4.960 4.929 0.031 RESID 165 (F): CA 57.221 57.221 57.284 -0.063 RESID 165 (F): CB 40.963 40.963 43.711 -2.748 RESID 165 (F): H 8.223 8.223 8.788 -0.565 RESID 166 (V): N 121.502 121.502 120.931 0.571 RESID 166 (V): HA 4.895 4.895 5.169 -0.274 RESID 166 (V): CA 60.829 60.829 60.527 0.302 RESID 166 (V): CB 34.855 34.855 35.475 -0.620 RESID 166 (V): H 8.614 8.614 8.708 -0.094 RESID 167 (N): N 121.446 121.446 124.102 -2.656 RESID 167 (N): HA 4.777 4.777 4.731 0.046 RESID 167 (N): CA 51.961 51.961 51.302 0.659 RESID 167 (N): CB 42.575 42.575 40.313 2.262 RESID 167 (N): H 8.360 8.360 8.849 -0.489 RESID 168 (Y): N 120.459 120.459 118.043 2.416 RESID 168 (Y): HA 4.743 4.743 4.573 0.170 RESID 168 (Y): CA 60.088 60.088 59.680 0.408 RESID 168 (Y): CB 39.235 39.235 39.265 -0.030 RESID 168 (Y): H 8.506 8.506 8.319 0.187 RESID 169 (S): N 115.466 115.466 113.471 1.995 RESID 169 (S): HA 4.791 4.791 4.924 -0.133 RESID 169 (S): CA 56.439 56.439 56.867 -0.428 RESID 169 (S): CB 64.082 64.082 66.156 -2.074 RESID 169 (S): H 8.918 8.918 8.377 0.541 RESID 170 (T): HA 4.173 4.173 4.331 -0.158 RESID 170 (T): CA 63.884 63.884 62.787 1.097 RESID 170 (T): CB 69.038 69.038 68.531 0.507 RESID 171 (S): N 119.092 119.092 116.574 2.518 RESID 171 (S): HA 4.522 4.522 4.514 0.008 RESID 171 (S): CA 58.398 58.398 57.911 0.486 RESID 171 (S): CB 64.162 64.162 63.818 0.344 RESID 171 (S): H 8.663 8.663 7.610 1.053 RESID 172 (Q): N 121.211 121.211 118.769 2.442 RESID 172 (Q): HA 4.447 4.447 4.533 -0.086 RESID 172 (Q): CA 55.788 55.788 55.730 0.058 RESID 172 (Q): CB 29.287 29.287 30.100 -0.813 RESID 172 (Q): H 8.687 8.687 8.680 0.007 RESID 173 (K): N 116.453 116.453 121.292 -4.839 RESID 173 (K): HA 4.131 4.131 4.796 -0.665 RESID 173 (K): CA 55.751 55.751 55.984 -0.233 RESID 173 (K): CB 35.581 35.581 35.457 0.124 RESID 173 (K): H 7.513 7.513 7.461 0.052 RESID 174 (I): N 124.969 124.969 129.624 -4.655 RESID 174 (I): HA 3.834 3.834 4.262 -0.428 RESID 174 (I): CA 63.040 63.040 61.721 1.319 RESID 174 (I): CB 38.760 38.760 36.775 1.985 RESID 174 (I): H 8.701 8.701 9.075 -0.374 RESID 175 (S): N 124.113 124.113 121.333 2.780 RESID 175 (S): H 8.692 8.692 8.260 0.432 RESID 176 (R): N 125.524 125.524 123.433 2.091 RESID 176 (R): HA 4.702 4.702 4.582 0.120 RESID 176 (R): CA 53.538 53.538 54.027 -0.489 RESID 176 (R): CB 30.088 30.088 30.665 -0.577 RESID 176 (R): H 8.379 8.379 8.340 0.039 RESID 177 (P): HA 4.343 4.343 4.076 0.267 RESID 177 (P): CA 63.660 63.660 61.969 1.691 RESID 177 (P): CB 32.134 32.134 29.624 2.510 RESID 178 (G): N 109.773 109.773 109.862 -0.089 RESID 178 (G): CA 45.400 45.400 45.192 0.208 RESID 178 (G): H 8.520 8.520 8.085 0.435 RESID 179 (D): N 120.705 120.705 118.028 2.677 RESID 179 (D): HA 4.664 4.664 4.283 0.381 RESID 179 (D): CA 54.630 54.630 55.011 -0.381 RESID 179 (D): CB 41.275 41.275 41.323 -0.048 RESID 179 (D): H 8.113 8.113 7.799 0.314 RESID 180 (S): N 115.491 115.491 115.937 -0.446 RESID 180 (S): HA 4.510 4.510 4.602 -0.092 RESID 180 (S): CA 58.400 58.400 57.587 0.812 RESID 180 (S): CB 64.095 64.095 64.721 -0.626 RESID 180 (S): H 8.278 8.278 8.322 -0.044 RESID 181 (D): N 122.472 122.472 120.024 2.448 RESID 181 (D): HA 4.690 4.690 4.874 -0.184 RESID 181 (D): CA 54.614 54.614 53.979 0.635 RESID 181 (D): CB 41.303 41.303 42.741 -1.438 RESID 181 (D): H 8.371 8.371 8.099 0.272 RESID 182 (D): N 121.277 121.277 120.287 0.990 RESID 182 (D): HA 4.661 4.661 4.964 -0.303 RESID 182 (D): CA 54.668 54.668 54.099 0.569 RESID 182 (D): CB 41.275 41.275 42.269 -0.994 RESID 182 (D): H 8.323 8.323 8.658 -0.335 RESID 183 (S): N 116.407 116.407 116.129 0.278 RESID 183 (S): HA 4.426 4.426 4.666 -0.240 RESID 183 (S): CA 59.256 59.256 58.112 1.143 RESID 183 (S): CB 63.865 63.865 65.173 -1.308 RESID 183 (S): H 8.321 8.321 8.341 -0.020 RESID 184 (R): N 122.019 122.019 122.038 -0.019 RESID 184 (R): HA 4.420 4.420 4.515 -0.095 RESID 184 (R): CA 56.430 56.430 56.541 -0.111 RESID 184 (R): CB 30.629 30.629 29.965 0.664 RESID 184 (R): H 8.161 8.161 8.696 -0.535 RESID 185 (S): N 116.571 116.571 113.745 2.826 RESID 185 (S): HA 4.527 4.527 4.236 0.291 RESID 185 (S): CA 58.450 58.450 59.482 -1.032 RESID 185 (S): CB 63.868 63.868 62.727 1.141 RESID 185 (S): H 8.243 8.243 8.389 -0.146 RESID 186 (V): N 120.922 120.922 116.012 4.910 RESID 186 (V): HA 4.230 4.230 4.425 -0.195 RESID 186 (V): CA 62.440 62.440 60.709 1.731 RESID 186 (V): CB 32.801 32.801 33.611 -0.810 RESID 186 (V): H 8.082 8.082 7.455 0.627 RESID 187 (N): N 122.174 122.174 119.019 3.155 RESID 187 (N): HA 4.864 4.864 4.942 -0.078 RESID 187 (N): CA 53.390 53.390 52.634 0.756 RESID 187 (N): CB 39.361 39.361 39.002 0.360 RESID 187 (N): H 8.431 8.431 8.608 -0.177 N HA C CA CB H RESID 86 (N): -0.368 0.212 ----- 1.396 0.334 0.138 RESID 87 (Y): 5.277 0.105 ----- -0.769 0.993 -0.257 RESID 88 (D): 2.989 -0.110 ----- 0.800 -0.512 0.433 RESID 89 (D): 3.658 0.540 ----- -2.507 2.865 0.307 RESID 90 (P): ----- 0.162 ----- -0.805 -0.131 ----- RESID 91 (H): 3.833 0.035 ----- 0.622 -0.718 1.196 RESID 92 (K): 2.075 0.388 ----- -0.841 2.527 -0.349 RESID 93 (T): 9.747 0.113 ----- -0.348 0.984 0.320 RESID 94 (P): ----- 0.001 ----- -0.674 0.497 ----- RESID 95 (A): 0.882 -0.823 ----- 0.127 1.940 0.089 RESID 96 (S): 0.893 0.558 ----- -3.988 3.300 -1.634 RESID 97 (P): ----- 0.088 ----- 0.648 0.028 ----- RESID 98 (V): 1.194 -0.213 ----- 0.174 -3.211 1.000 RESID 99 (V): 1.447 0.122 ----- -0.234 -1.361 0.559 RESID 100 (H): 2.161 0.035 ----- 0.384 1.254 0.343 RESID 101 (I): 2.530 0.364 ----- -0.616 -1.466 0.837 RESID 102 (R): 1.456 0.323 ----- -0.144 0.141 -0.040 RESID 103 (G): 0.062 ----- ----- 0.683 ----- 0.330 RESID 104 (L): -2.777 0.007 ----- -0.244 0.512 0.086 RESID 105 (I): -0.654 0.617 ----- -4.194 1.510 -0.758 RESID 106 (D): 4.047 -0.164 ----- 1.381 -1.024 -0.073 RESID 107 (G): 0.845 ----- ----- 0.420 ----- 0.774 RESID 108 (V): -1.439 0.112 ----- -0.117 -0.759 -0.675 RESID 109 (V): -4.840 0.216 ----- -0.727 2.322 0.845 RESID 110 (E): 0.382 -0.259 ----- 2.517 -0.517 0.654 RESID 111 (A): 0.544 -0.124 ----- 1.835 0.396 0.509 RESID 112 (D): -2.474 -0.248 ----- 1.703 -0.542 -0.232 RESID 113 (L): -0.071 -0.177 ----- 0.162 -0.843 -0.110 RESID 114 (V): 0.730 -0.226 ----- 1.166 -0.015 0.479 RESID 115 (E): -1.970 -0.155 ----- 0.958 0.623 -0.327 RESID 116 (A): -3.296 0.029 ----- 0.894 1.369 -0.389 RESID 117 (L): -3.030 0.339 ----- 0.573 0.093 0.267 RESID 118 (Q): -1.025 0.320 ----- 0.166 -1.475 0.998 RESID 119 (E): -1.209 -0.064 ----- 0.094 0.048 -0.104 RESID 120 (F): 2.101 -0.068 ----- 1.516 -1.857 0.301 RESID 121 (G): 2.732 ----- ----- 0.183 ----- 0.154 RESID 122 (P): ----- -0.107 ----- 0.131 -0.557 ----- RESID 123 (I): 2.298 -0.012 ----- 1.582 0.249 0.639 RESID 124 (S): 1.332 0.151 ----- 0.649 -0.140 0.341 RESID 125 (Y): 2.749 -0.083 ----- 0.683 1.096 0.066 RESID 126 (V): 0.828 0.101 ----- -0.208 0.508 0.087 RESID 127 (V): 0.064 0.101 ----- 0.889 -0.578 0.183 RESID 128 (V): -0.401 -0.085 ----- 0.822 -1.475 0.523 RESID 129 (M): 2.122 ----- ----- ----- -1.129 -0.423 RESID 130 (P): ----- -0.003 ----- 1.092 1.013 ----- RESID 131 (K): ----- 0.021 ----- 0.866 ----- ----- RESID 132 (K): -1.475 0.058 ----- -0.861 ----- -0.323 RESID 133 (R): -1.605 0.013 ----- 0.302 -0.413 -0.082 RESID 134 (Q): -1.745 0.312 ----- -0.856 1.485 -0.457 RESID 135 (A): -1.017 0.380 ----- 0.021 2.614 0.823 RESID 136 (L): 0.967 0.053 ----- 0.091 -0.894 0.312 RESID 137 (V): 0.933 -0.223 ----- 0.439 -0.694 0.206 RESID 138 (E): 2.522 -0.091 ----- 0.311 0.111 0.268 RESID 139 (F): 2.734 -0.047 ----- 1.217 -0.670 0.121 RESID 140 (E): -1.672 -0.191 ----- 1.257 0.169 -0.055 RESID 141 (D): -0.819 0.227 ----- -0.780 2.202 0.790 RESID 142 (V): -1.805 -0.115 ----- 0.351 0.026 -0.087 RESID 143 (L): 1.156 -0.250 ----- 1.690 -0.303 -0.248 RESID 144 (G): -0.594 ----- ----- 0.648 ----- 0.010 RESID 145 (A): 0.643 -0.063 ----- 1.369 1.994 -0.932 RESID 146 (C): 0.949 0.100 ----- 1.064 -0.544 0.796 RESID 147 (N): 1.745 -0.139 ----- 2.013 -1.180 0.944 RESID 148 (A): 1.959 -0.399 ----- 1.340 -0.839 0.489 RESID 149 (V): 0.541 -0.471 ----- 2.958 0.357 1.289 RESID 150 (N): 1.921 0.070 ----- 0.762 3.016 0.831 RESID 151 (Y): 4.541 -0.367 ----- 2.920 -1.129 0.707 RESID 152 (A): 0.110 -0.280 ----- 0.650 -0.404 0.583 RESID 153 (A): -0.417 -0.095 ----- 1.506 -0.780 -0.093 RESID 154 (D): -1.356 0.288 ----- 0.236 ----- -0.944 RESID 155 (N): -0.200 -0.032 ----- 0.051 1.934 0.057 RESID 156 (Q): -1.304 0.118 ----- 0.269 0.542 -0.129 RESID 157 (I): 2.933 -0.246 ----- 2.259 -1.998 0.373 RESID 158 (Y): 0.537 -0.199 ----- -1.611 0.566 -0.096 RESID 159 (I): 1.007 -0.050 ----- -1.024 -1.789 0.906 RESID 160 (A): 12.249 -0.545 ----- 1.425 -2.865 1.771 RESID 161 (G): -3.836 ----- ----- 0.520 ----- 0.481 RESID 162 (H): 2.094 0.087 ----- 0.203 1.449 0.052 RESID 163 (P): ----- 0.713 ----- 0.943 0.102 ----- RESID 164 (A): 2.840 0.264 ----- -0.721 0.823 -0.009 RESID 165 (F): 2.123 0.031 ----- -0.063 -2.748 -0.565 RESID 166 (V): 0.571 -0.274 ----- 0.302 -0.620 -0.094 RESID 167 (N): -2.656 0.046 ----- 0.659 2.262 -0.489 RESID 168 (Y): 2.416 0.170 ----- 0.408 -0.030 0.187 RESID 169 (S): 1.995 -0.133 ----- -0.428 -2.074 0.541 RESID 170 (T): ----- -0.158 ----- 1.097 0.507 ----- RESID 171 (S): 2.518 0.008 ----- 0.486 0.344 1.053 RESID 172 (Q): 2.442 -0.086 ----- 0.058 -0.813 0.007 RESID 173 (K): -4.839 -0.665 ----- -0.233 0.124 0.052 RESID 174 (I): -4.655 -0.428 ----- 1.319 1.985 -0.374 RESID 175 (S): 2.780 ----- ----- ----- ----- 0.432 RESID 176 (R): 2.091 0.120 ----- -0.489 -0.577 0.039 RESID 177 (P): ----- 0.267 ----- 1.691 2.510 ----- RESID 178 (G): -0.089 ----- ----- 0.208 ----- 0.435 RESID 179 (D): 2.677 0.381 ----- -0.381 -0.048 0.314 RESID 180 (S): -0.446 -0.092 ----- 0.812 -0.626 -0.044 RESID 181 (D): 2.448 -0.184 ----- 0.635 -1.438 0.272 RESID 182 (D): 0.990 -0.303 ----- 0.569 -0.994 -0.335 RESID 183 (S): 0.278 -0.240 ----- 1.143 -1.308 -0.020 RESID 184 (R): -0.019 -0.095 ----- -0.111 0.664 -0.535 RESID 185 (S): 2.826 0.291 ----- -1.032 1.141 -0.146 RESID 186 (V): 4.910 -0.195 ----- 1.731 -0.810 0.627 RESID 187 (N): 3.155 -0.078 ----- 0.756 0.360 -0.177 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 93 Average Difference: -0.876 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 107 Average Difference: -0.016 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 101 Average Difference: -0.397 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 93 Average Difference: -0.114 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 93 Average Difference: -0.179 +/- 0.535 ppm