For BMRB entry 25226: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.614 1.248 RESID 101 (L): HA 4.634 4.634 4.615 0.019 RESID 101 (L): CA 51.876 51.876 54.678 -2.802 RESID 101 (L): CB 42.021 42.021 42.571 -0.550 RESID 101 (L): H 8.754 8.754 8.758 -0.004 RESID 102 (K): N 121.006 121.006 126.569 -5.563 RESID 102 (K): HA 5.261 5.261 5.189 0.072 RESID 102 (K): CA 51.592 51.592 55.381 -3.789 RESID 102 (K): CB 32.019 32.019 35.106 -3.087 RESID 102 (K): H 7.879 7.879 8.523 -0.644 RESID 103 (C): N 117.708 117.708 121.906 -4.198 RESID 103 (C): HA 4.946 4.946 4.714 0.232 RESID 103 (C): CA 48.998 48.998 58.136 -9.137 RESID 103 (C): CB 38.912 38.912 31.387 7.525 RESID 103 (C): H 8.427 8.427 8.563 -0.136 RESID 104 (Y): N 121.098 121.098 123.388 -2.290 RESID 104 (Y): HA 5.136 5.136 4.570 0.566 RESID 104 (Y): CA 55.542 55.542 57.977 -2.435 RESID 104 (Y): CB 34.783 34.783 36.672 -1.889 RESID 104 (Y): H 8.442 8.442 8.703 -0.261 RESID 105 (T): N 110.634 110.634 113.571 -2.937 RESID 105 (T): HA 4.624 4.624 4.576 0.048 RESID 105 (T): CA 57.375 57.375 60.006 -2.631 RESID 105 (T): CB 70.082 70.082 70.743 -0.661 RESID 105 (T): H 9.312 9.312 7.936 1.376 RESID 106 (C): N 109.134 109.134 124.250 -15.116 RESID 106 (C): HA 4.842 4.842 4.743 0.099 RESID 106 (C): CA 54.234 54.234 57.083 -2.849 RESID 106 (C): CB 43.098 43.098 29.483 13.616 RESID 106 (C): H 8.260 8.260 8.216 0.044 RESID 107 (K): N 120.821 120.821 120.259 0.562 RESID 107 (K): HA 4.368 4.368 4.158 0.210 RESID 107 (K): CA 54.209 54.209 58.331 -4.122 RESID 107 (K): CB 30.567 30.567 32.671 -2.104 RESID 107 (K): H 8.624 8.624 8.679 -0.055 RESID 108 (E): N 118.533 118.533 117.539 0.994 RESID 108 (E): HA 4.728 4.728 4.531 0.197 RESID 108 (E): CA 49.712 49.712 53.574 -3.862 RESID 108 (E): CB 27.002 27.002 32.236 -5.234 RESID 108 (E): H 7.627 7.627 7.823 -0.196 RESID 109 (P): HA 4.557 4.557 4.349 0.208 RESID 109 (P): CA 59.633 59.633 63.335 -3.702 RESID 109 (P): CB 28.572 28.572 32.285 -3.713 RESID 110 (M): N 122.942 122.942 122.340 0.602 RESID 110 (M): HA 4.827 4.827 4.677 0.150 RESID 110 (M): CA 51.502 51.502 54.206 -2.704 RESID 110 (M): CB 34.636 34.636 36.443 -1.806 RESID 110 (M): H 9.017 9.017 8.162 0.855 RESID 111 (T): N 110.520 110.520 112.240 -1.720 RESID 111 (T): HA 4.540 4.540 4.044 0.496 RESID 111 (T): CA 59.003 59.003 64.002 -4.999 RESID 111 (T): CB 66.636 66.636 69.021 -2.385 RESID 111 (T): H 8.300 8.300 8.255 0.045 RESID 112 (S): N 115.512 115.512 117.716 -2.204 RESID 112 (S): HA 3.884 3.884 4.413 -0.529 RESID 112 (S): CA 57.909 57.909 60.341 -2.432 RESID 112 (S): CB 59.416 59.416 62.535 -3.119 RESID 112 (S): H 8.800 8.800 8.468 0.332 RESID 113 (A): N 118.939 118.939 123.697 -4.758 RESID 113 (A): HA 4.011 4.011 4.217 -0.206 RESID 113 (A): CA 51.061 51.061 52.513 -1.452 RESID 113 (A): CB 15.544 15.544 18.331 -2.787 RESID 113 (A): H 8.331 8.331 8.030 0.301 RESID 114 (S): N 110.843 110.843 118.408 -7.565 RESID 114 (S): HA 4.515 4.515 4.157 0.358 RESID 114 (S): CA 55.891 55.891 60.270 -4.380 RESID 114 (S): CB 61.376 61.376 63.444 -2.068 RESID 114 (S): H 7.561 7.561 8.550 -0.989 RESID 115 (C): N 124.537 124.537 119.179 5.358 RESID 115 (C): HA 5.081 5.081 4.198 0.883 RESID 115 (C): CA 53.227 53.227 59.213 -5.986 RESID 115 (C): CB 41.064 41.064 26.003 15.061 RESID 115 (C): H 7.576 7.576 8.015 -0.439 RESID 116 (R): N 121.872 121.872 123.516 -1.644 RESID 116 (R): HA 4.495 4.495 4.561 -0.066 RESID 116 (R): CA 51.903 51.903 55.447 -3.544 RESID 116 (R): CB 28.608 28.608 31.475 -2.867 RESID 116 (R): H 7.869 7.869 8.235 -0.366 RESID 117 (T): N 119.541 119.541 116.042 3.499 RESID 117 (T): HA 4.311 4.311 4.679 -0.368 RESID 117 (T): CA 61.472 61.472 61.188 0.284 RESID 117 (T): CB 65.543 65.543 71.983 -6.439 RESID 117 (T): H 8.309 8.309 8.304 0.005 RESID 118 (I): N 129.953 129.953 125.341 4.612 RESID 118 (I): HA 3.924 3.924 3.775 0.149 RESID 118 (I): CA 60.351 60.351 62.204 -1.853 RESID 118 (I): CB 34.735 34.735 37.449 -2.714 RESID 118 (I): H 8.949 8.949 8.612 0.337 RESID 119 (T): N 126.753 126.753 123.944 2.809 RESID 119 (T): HA 4.475 4.475 4.648 -0.173 RESID 119 (T): CA 58.200 58.200 60.866 -2.666 RESID 119 (T): CB 67.794 67.794 71.948 -4.154 RESID 119 (T): H 8.711 8.711 8.500 0.211 RESID 120 (R): N 126.298 126.298 124.821 1.477 RESID 120 (R): HA 4.293 4.293 4.663 -0.370 RESID 120 (R): CA 53.380 53.380 56.027 -2.647 RESID 120 (R): CB 26.640 26.640 29.877 -3.237 RESID 120 (R): H 8.549 8.549 8.428 0.121 RESID 121 (C): N 125.959 125.959 124.100 1.859 RESID 121 (C): HA 4.774 4.774 4.402 0.372 RESID 121 (C): CA 48.887 48.887 58.498 -9.611 RESID 121 (C): CB 33.669 33.669 28.255 5.414 RESID 121 (C): H 8.747 8.747 8.793 -0.046 RESID 122 (K): N 119.892 119.892 121.484 -1.592 RESID 122 (K): HA 4.489 4.489 4.418 0.071 RESID 122 (K): CA 52.781 52.781 55.430 -2.649 RESID 122 (K): CB 27.458 27.458 32.362 -4.904 RESID 122 (K): H 8.576 8.576 8.405 0.171 RESID 123 (P): HA 4.249 4.249 4.496 -0.247 RESID 123 (P): CA 63.009 63.009 64.635 -1.626 RESID 123 (P): CB 28.688 28.688 32.018 -3.330 RESID 124 (E): N 112.877 112.877 117.845 -4.968 RESID 124 (E): HA 4.222 4.222 4.264 -0.042 RESID 124 (E): CA 54.020 54.020 56.874 -2.854 RESID 124 (E): CB 25.773 25.773 29.352 -3.579 RESID 124 (E): H 8.892 8.892 8.499 0.393 RESID 125 (D): N 120.983 120.983 119.349 1.634 RESID 125 (D): HA 4.514 4.514 4.710 -0.196 RESID 125 (D): CA 53.162 53.162 55.106 -1.944 RESID 125 (D): CB 37.075 37.075 41.479 -4.404 RESID 125 (D): H 7.675 7.675 7.778 -0.103 RESID 126 (T): N 110.714 110.714 110.975 -0.261 RESID 126 (T): HA 4.445 4.445 4.482 -0.037 RESID 126 (T): CA 57.795 57.795 61.219 -3.424 RESID 126 (T): CB 68.080 68.080 70.144 -2.064 RESID 126 (T): H 8.139 8.139 7.962 0.177 RESID 127 (A): N 123.060 123.060 122.130 0.930 RESID 127 (A): HA 4.969 4.969 4.804 0.165 RESID 127 (A): CA 47.826 47.826 50.601 -2.775 RESID 127 (A): CB 21.011 21.011 21.012 -0.001 RESID 127 (A): H 8.408 8.408 7.584 0.824 RESID 128 (C): N 115.816 115.816 120.587 -4.771 RESID 128 (C): HA 5.405 5.405 4.552 0.853 RESID 128 (C): CA 49.138 49.138 58.812 -9.674 RESID 128 (C): CB 33.728 33.728 29.233 4.495 RESID 128 (C): H 8.764 8.764 8.298 0.466 RESID 129 (M): N 126.078 126.078 119.863 6.215 RESID 129 (M): HA 5.485 5.485 4.877 0.608 RESID 129 (M): CA 51.630 51.630 54.865 -3.235 RESID 129 (M): CB 35.308 35.308 37.266 -1.958 RESID 129 (M): H 9.366 9.366 8.966 0.400 RESID 130 (T): N 123.706 123.706 122.027 1.679 RESID 130 (T): HA 5.177 5.177 4.958 0.219 RESID 130 (T): CA 59.260 59.260 61.228 -1.968 RESID 130 (T): CB 68.549 68.549 71.414 -2.865 RESID 130 (T): H 8.903 8.903 8.564 0.339 RESID 131 (T): N 123.644 123.644 123.415 0.229 RESID 131 (T): HA 5.110 5.110 4.719 0.391 RESID 131 (T): CA 58.370 58.370 62.862 -4.492 RESID 131 (T): CB 66.519 66.519 68.820 -2.301 RESID 131 (T): H 9.284 9.284 9.066 0.218 RESID 132 (L): N 128.357 128.357 130.364 -2.007 RESID 132 (L): HA 4.783 4.783 4.404 0.379 RESID 132 (L): CA 51.904 51.904 54.868 -2.964 RESID 132 (L): CB 40.772 40.772 42.434 -1.662 RESID 132 (L): H 9.113 9.113 9.075 0.038 RESID 133 (V): N 126.345 126.345 124.708 1.637 RESID 133 (V): HA 4.117 4.117 4.465 -0.348 RESID 133 (V): CA 59.945 59.945 60.444 -0.499 RESID 133 (V): CB 29.536 29.536 34.305 -4.769 RESID 133 (V): H 8.634 8.634 7.845 0.789 RESID 134 (T): N 116.526 116.526 120.116 -3.590 RESID 134 (T): HA 4.470 4.470 4.407 0.063 RESID 134 (T): CA 58.365 58.365 62.038 -3.673 RESID 134 (T): CB 66.576 66.576 69.297 -2.721 RESID 134 (T): H 7.962 7.962 8.313 -0.351 RESID 135 (V): N 121.426 121.426 122.705 -1.279 RESID 135 (V): HA 4.285 4.285 4.159 0.126 RESID 135 (V): CA 58.622 58.622 60.674 -2.052 RESID 135 (V): CB 30.236 30.236 34.222 -3.986 RESID 135 (V): H 8.161 8.161 7.918 0.243 RESID 136 (E): N 123.625 123.625 123.906 -0.281 RESID 136 (E): HA 4.347 4.347 4.339 0.008 RESID 136 (E): CA 53.312 53.312 56.595 -3.283 RESID 136 (E): CB 26.839 26.839 30.491 -3.652 RESID 136 (E): H 8.417 8.417 8.401 0.016 RESID 137 (A): N 125.048 125.048 127.317 -2.269 RESID 137 (A): HA 4.443 4.443 4.712 -0.269 RESID 137 (A): CA 49.144 49.144 52.082 -2.938 RESID 137 (A): CB 16.981 16.981 19.576 -2.595 RESID 137 (A): H 8.310 8.310 8.607 -0.297 RESID 138 (E): N 118.662 118.662 118.032 0.630 RESID 138 (E): HA 4.449 4.449 4.516 -0.067 RESID 138 (E): CA 52.265 52.265 55.392 -3.127 RESID 138 (E): CB 28.150 28.150 31.158 -3.008 RESID 138 (E): H 8.108 8.108 7.928 0.180 RESID 139 (Y): N 123.909 123.909 120.020 3.889 RESID 139 (Y): HA 4.102 4.102 4.737 -0.635 RESID 139 (Y): CA 53.598 53.598 57.684 -4.087 RESID 139 (Y): CB 36.271 36.271 37.618 -1.347 RESID 139 (Y): H 8.372 8.372 8.764 -0.392 RESID 140 (P): HA 3.394 3.394 4.357 -0.963 RESID 140 (P): CA 60.263 60.263 63.765 -3.502 RESID 140 (P): CB 29.852 29.852 32.129 -2.277 RESID 141 (F): N 123.353 123.353 120.705 2.648 RESID 141 (F): HA 4.536 4.536 4.143 0.393 RESID 141 (F): CA 55.133 55.133 57.879 -2.746 RESID 141 (F): CB 35.108 35.108 39.932 -4.824 RESID 141 (F): H 8.304 8.304 7.901 0.403 RESID 142 (N): N 118.075 118.075 119.890 -1.815 RESID 142 (N): HA 4.660 4.660 4.338 0.322 RESID 142 (N): CA 50.245 50.245 51.913 -1.668 RESID 142 (N): CB 35.363 35.363 39.879 -4.516 RESID 142 (N): H 8.285 8.285 7.583 0.702 RESID 143 (Q): N 119.628 119.628 120.383 -0.755 RESID 143 (Q): HA 4.380 4.380 4.166 0.214 RESID 143 (Q): CA 52.792 52.792 56.449 -3.657 RESID 143 (Q): CB 26.579 26.579 27.452 -0.873 RESID 143 (Q): H 8.156 8.156 8.449 -0.293 RESID 144 (S): N 117.221 117.221 117.480 -0.259 RESID 144 (S): HA 4.830 4.830 4.812 0.018 RESID 144 (S): CA 53.218 53.218 56.349 -3.131 RESID 144 (S): CB 60.633 60.633 65.368 -4.735 RESID 144 (S): H 8.248 8.248 7.856 0.392 RESID 145 (P): HA 4.476 4.476 4.596 -0.120 RESID 145 (P): CA 60.083 60.083 62.765 -2.682 RESID 145 (P): CB 29.352 29.352 32.400 -3.048 RESID 146 (V): N 120.050 120.050 114.105 5.945 RESID 146 (V): HA 4.305 4.305 4.518 -0.213 RESID 146 (V): CA 58.265 58.265 61.313 -3.048 RESID 146 (V): CB 30.081 30.081 33.026 -2.945 RESID 146 (V): H 8.218 8.218 8.315 -0.097 RESID 147 (V): N 117.271 117.271 119.896 -2.625 RESID 147 (V): HA 5.691 5.691 4.811 0.880 RESID 147 (V): CA 55.388 55.388 59.229 -3.841 RESID 147 (V): CB 32.761 32.761 35.378 -2.617 RESID 147 (V): H 9.077 9.077 7.975 1.102 RESID 148 (T): N 107.103 107.103 112.169 -5.066 RESID 148 (T): HA 4.906 4.906 4.627 0.279 RESID 148 (T): CA 58.020 58.020 61.165 -3.145 RESID 148 (T): CB 67.765 67.765 70.787 -3.022 RESID 148 (T): H 8.442 8.442 8.066 0.376 RESID 149 (R): N 120.370 120.370 129.028 -8.658 RESID 149 (R): HA 5.631 5.631 5.150 0.481 RESID 149 (R): CA 51.979 51.979 55.495 -3.516 RESID 149 (R): CB 33.261 33.261 32.358 0.903 RESID 149 (R): H 7.623 7.623 8.630 -1.007 RESID 150 (S): N 113.789 113.789 118.807 -5.018 RESID 150 (S): HA 4.790 4.790 4.830 -0.040 RESID 150 (S): CA 54.647 54.647 56.636 -1.989 RESID 150 (S): CB 63.412 63.412 66.462 -3.050 RESID 150 (S): H 8.709 8.709 8.855 -0.146 RESID 151 (C): N 120.824 120.824 120.183 0.641 RESID 151 (C): HA 5.141 5.141 4.447 0.694 RESID 151 (C): CA 55.095 55.095 59.840 -4.745 RESID 151 (C): CB 42.021 42.021 26.720 15.301 RESID 151 (C): H 8.473 8.473 8.801 -0.328 RESID 152 (S): N 115.253 115.253 116.375 -1.122 RESID 152 (S): HA 4.834 4.834 4.725 0.109 RESID 152 (S): CA 54.771 54.771 56.678 -1.907 RESID 152 (S): CB 62.761 62.761 64.800 -2.039 RESID 152 (S): H 9.052 9.052 8.517 0.535 RESID 153 (S): N 120.787 120.787 115.937 4.850 RESID 153 (S): HA 4.930 4.930 4.737 0.193 RESID 153 (S): CA 55.479 55.479 57.826 -2.347 RESID 153 (S): CB 61.137 61.137 63.044 -1.907 RESID 153 (S): H 8.783 8.783 8.748 0.035 RESID 154 (S): N 117.808 117.808 115.128 2.680 RESID 154 (S): HA 4.555 4.555 4.718 -0.163 RESID 154 (S): CA 54.084 54.084 58.246 -4.162 RESID 154 (S): CB 60.141 60.141 64.020 -3.879 RESID 154 (S): H 8.300 8.300 7.625 0.675 RESID 155 (C): N 125.978 125.978 125.230 0.748 RESID 155 (C): HA 4.372 4.372 4.355 0.017 RESID 155 (C): CA 55.638 55.638 59.789 -4.152 RESID 155 (C): CB 37.300 37.300 25.985 11.315 RESID 155 (C): H 8.668 8.668 8.601 0.067 RESID 156 (V): N 129.527 129.527 128.819 0.708 RESID 156 (V): HA 4.165 4.165 4.229 -0.064 RESID 156 (V): CA 58.943 58.943 61.898 -2.955 RESID 156 (V): CB 30.381 30.381 35.414 -5.034 RESID 156 (V): H 8.239 8.239 8.156 0.083 RESID 157 (A): N 130.280 130.280 130.308 -0.028 RESID 157 (A): HA 4.142 4.142 4.632 -0.490 RESID 157 (A): CA 49.047 49.047 51.777 -2.730 RESID 157 (A): CB 16.567 16.567 18.931 -2.364 RESID 157 (A): H 8.414 8.414 8.295 0.119 RESID 158 (T): N 115.127 115.127 118.202 -3.075 RESID 158 (T): HA 4.214 4.214 4.362 -0.148 RESID 158 (T): CA 59.207 59.207 61.421 -2.214 RESID 158 (T): CB 66.814 66.814 70.924 -4.110 RESID 158 (T): H 8.219 8.219 8.233 -0.014 RESID 159 (D): N 125.274 125.274 124.271 1.003 RESID 159 (D): HA 4.858 4.858 4.801 0.057 RESID 159 (D): CA 49.315 49.315 52.289 -2.974 RESID 159 (D): CB 38.260 38.260 41.207 -2.947 RESID 159 (D): H 8.548 8.548 8.487 0.061 RESID 160 (P): HA 4.380 4.380 4.360 0.020 RESID 160 (P): CA 61.319 61.319 64.254 -2.935 RESID 160 (P): CB 29.002 29.002 32.160 -3.158 RESID 161 (D): N 116.981 116.981 116.617 0.364 RESID 161 (D): HA 4.709 4.709 4.632 0.077 RESID 161 (D): CA 51.383 51.383 54.273 -2.889 RESID 161 (D): CB 37.609 37.609 40.692 -3.083 RESID 161 (D): H 8.402 8.402 8.368 0.034 RESID 162 (S): N 115.678 115.678 111.572 4.106 RESID 162 (S): HA 4.477 4.477 4.170 0.307 RESID 162 (S): CA 55.371 55.371 59.443 -4.072 RESID 162 (S): CB 60.763 60.763 63.050 -2.287 RESID 162 (S): H 7.865 7.865 8.642 -0.777 RESID 163 (I): N 122.425 122.425 119.431 2.994 RESID 163 (I): HA 4.190 4.190 4.248 -0.058 RESID 163 (I): CA 58.539 58.539 61.395 -2.856 RESID 163 (I): CB 35.563 35.563 38.076 -2.513 RESID 163 (I): H 8.098 8.098 7.924 0.174 RESID 164 (G): N 112.830 112.830 108.915 3.915 RESID 164 (G): CA 42.342 42.342 45.471 -3.130 RESID 164 (G): H 8.564 8.564 7.685 0.879 RESID 165 (A): N 123.606 123.606 124.653 -1.047 RESID 165 (A): HA 4.318 4.318 4.040 0.278 RESID 165 (A): CA 49.188 49.188 52.290 -3.102 RESID 165 (A): CB 16.158 16.158 18.631 -2.474 RESID 165 (A): H 7.901 7.901 8.067 -0.166 RESID 166 (A): N 122.736 122.736 126.820 -4.084 RESID 166 (A): HA 4.232 4.232 4.223 0.009 RESID 166 (A): CA 49.778 49.778 50.865 -1.087 RESID 166 (A): CB 16.171 16.171 18.448 -2.277 RESID 166 (A): H 8.243 8.243 8.119 0.124 RESID 167 (H): N 114.237 114.237 121.847 -7.610 RESID 167 (H): HA 4.987 4.987 4.537 0.450 RESID 167 (H): CA 51.148 51.148 55.114 -3.966 RESID 167 (H): CB 27.221 27.221 29.008 -1.786 RESID 167 (H): H 7.931 7.931 7.545 0.386 RESID 168 (L): N 123.034 123.034 124.685 -1.651 RESID 168 (L): HA 4.480 4.480 4.462 0.018 RESID 168 (L): CA 52.044 52.044 55.225 -3.181 RESID 168 (L): CB 40.719 40.719 43.176 -2.457 RESID 168 (L): H 8.371 8.371 7.810 0.561 RESID 169 (I): N 121.493 121.493 121.138 0.355 RESID 169 (I): HA 4.907 4.907 4.858 0.049 RESID 169 (I): CA 56.856 56.856 60.346 -3.490 RESID 169 (I): CB 37.464 37.464 39.306 -1.841 RESID 169 (I): H 8.097 8.097 8.245 -0.148 RESID 170 (F): N 125.500 125.500 128.339 -2.839 RESID 170 (F): HA 4.930 4.930 4.648 0.282 RESID 170 (F): CA 52.803 52.803 57.681 -4.878 RESID 170 (F): CB 38.773 38.773 39.336 -0.563 RESID 170 (F): H 9.246 9.246 8.808 0.438 RESID 171 (C): N 118.630 118.630 119.027 -0.397 RESID 171 (C): HA 5.361 5.361 5.307 0.054 RESID 171 (C): CA 49.869 49.869 55.700 -5.831 RESID 171 (C): CB 42.371 42.371 29.535 12.836 RESID 171 (C): H 8.577 8.577 8.301 0.276 RESID 172 (C): N 118.255 118.255 115.946 2.309 RESID 172 (C): HA 4.459 4.459 4.690 -0.231 RESID 172 (C): CA 51.892 51.892 57.446 -5.554 RESID 172 (C): CB 41.131 41.131 29.236 11.895 RESID 172 (C): H 8.679 8.679 8.413 0.266 RESID 173 (F): N 119.428 119.428 118.175 1.253 RESID 173 (F): HA 5.148 5.148 5.065 0.083 RESID 173 (F): CA 55.243 55.243 57.650 -2.407 RESID 173 (F): CB 37.440 37.440 40.328 -2.888 RESID 173 (F): H 8.810 8.810 8.511 0.299 RESID 174 (R): N 119.247 119.247 120.951 -1.704 RESID 174 (R): HA 4.774 4.774 4.614 0.160 RESID 174 (R): CA 51.136 51.136 54.834 -3.699 RESID 174 (R): CB 31.229 31.229 33.395 -2.166 RESID 174 (R): H 7.450 7.450 7.852 -0.402 RESID 175 (D): N 119.844 119.844 123.208 -3.364 RESID 175 (D): HA 4.846 4.846 4.771 0.075 RESID 175 (D): CA 52.514 52.514 55.361 -2.846 RESID 175 (D): CB 38.535 38.535 40.430 -1.895 RESID 175 (D): H 8.290 8.290 8.620 -0.330 RESID 176 (L): N 114.448 114.448 118.900 -4.452 RESID 176 (L): HA 3.344 3.344 3.782 -0.438 RESID 176 (L): CA 52.139 52.139 55.239 -3.100 RESID 176 (L): CB 33.886 33.886 38.910 -5.024 RESID 176 (L): H 9.298 9.298 8.786 0.512 RESID 177 (C): N 112.101 112.101 114.628 -2.527 RESID 177 (C): HA 4.547 4.547 4.229 0.318 RESID 177 (C): CA 53.532 53.532 59.960 -6.428 RESID 177 (C): CB 41.582 41.582 27.181 14.401 RESID 177 (C): H 7.834 7.834 7.943 -0.109 RESID 178 (N): N 122.157 122.157 118.285 3.872 RESID 178 (N): HA 4.778 4.778 4.772 0.006 RESID 178 (N): CA 49.564 49.564 52.824 -3.260 RESID 178 (N): CB 33.138 33.138 40.459 -7.321 RESID 178 (N): H 9.014 9.014 8.027 0.987 RESID 179 (S): N 109.444 109.444 117.266 -7.822 RESID 179 (S): HA 3.945 3.945 4.434 -0.489 RESID 179 (S): CA 55.092 55.092 57.377 -2.285 RESID 179 (S): CB 59.118 59.118 63.117 -3.999 RESID 179 (S): H 7.482 7.482 8.810 -1.328 RESID 180 (E): N 120.035 120.035 119.498 0.537 RESID 180 (E): HA 4.359 4.359 4.487 -0.128 RESID 180 (E): CA 52.226 52.226 55.149 -2.923 RESID 180 (E): CB 28.439 28.439 32.963 -4.524 RESID 180 (E): H 7.936 7.936 7.655 0.281 N HA C CA CB H RESID 102 (K): -5.563 0.072 ----- -3.789 -3.087 -0.644 RESID 103 (C): -4.198 0.232 ----- -9.137 7.525 -0.136 RESID 104 (Y): -2.290 0.566 ----- -2.435 -1.889 -0.261 RESID 105 (T): -2.937 0.048 ----- -2.631 -0.661 1.376 RESID 106 (C): -15.116 0.099 ----- -2.849 13.616 0.044 RESID 107 (K): 0.562 0.210 ----- -4.122 -2.104 -0.055 RESID 108 (E): 0.994 0.197 ----- -3.862 -5.234 -0.196 RESID 109 (P): ----- 0.208 ----- -3.702 -3.713 ----- RESID 110 (M): 0.602 0.150 ----- -2.704 -1.806 0.855 RESID 111 (T): -1.720 0.496 ----- -4.999 -2.385 0.045 RESID 112 (S): -2.204 -0.529 ----- -2.432 -3.119 0.332 RESID 113 (A): -4.758 -0.206 ----- -1.452 -2.787 0.301 RESID 114 (S): -7.565 0.358 ----- -4.380 -2.068 -0.989 RESID 115 (C): 5.358 0.883 ----- -5.986 15.061 -0.439 RESID 116 (R): -1.644 -0.066 ----- -3.544 -2.867 -0.366 RESID 117 (T): 3.499 -0.368 ----- 0.284 -6.439 0.005 RESID 118 (I): 4.612 0.149 ----- -1.853 -2.714 0.337 RESID 119 (T): 2.809 -0.173 ----- -2.666 -4.154 0.211 RESID 120 (R): 1.477 -0.370 ----- -2.647 -3.237 0.121 RESID 121 (C): 1.859 0.372 ----- -9.611 5.414 -0.046 RESID 122 (K): -1.592 0.071 ----- -2.649 -4.904 0.171 RESID 123 (P): ----- -0.247 ----- -1.626 -3.330 ----- RESID 124 (E): -4.968 -0.042 ----- -2.854 -3.579 0.393 RESID 125 (D): 1.634 -0.196 ----- -1.944 -4.404 -0.103 RESID 126 (T): -0.261 -0.037 ----- -3.424 -2.064 0.177 RESID 127 (A): 0.930 0.165 ----- -2.775 -0.001 0.824 RESID 128 (C): -4.771 0.853 ----- -9.674 4.495 0.466 RESID 129 (M): 6.215 0.608 ----- -3.235 -1.958 0.400 RESID 130 (T): 1.679 0.219 ----- -1.968 -2.865 0.339 RESID 131 (T): 0.229 0.391 ----- -4.492 -2.301 0.218 RESID 132 (L): -2.007 0.379 ----- -2.964 -1.662 0.038 RESID 133 (V): 1.637 -0.348 ----- -0.499 -4.769 0.789 RESID 134 (T): -3.590 0.063 ----- -3.673 -2.721 -0.351 RESID 135 (V): -1.279 0.126 ----- -2.052 -3.986 0.243 RESID 136 (E): -0.281 0.008 ----- -3.283 -3.652 0.016 RESID 137 (A): -2.269 -0.269 ----- -2.938 -2.595 -0.297 RESID 138 (E): 0.630 -0.067 ----- -3.127 -3.008 0.180 RESID 139 (Y): 3.889 -0.635 ----- -4.087 -1.347 -0.392 RESID 140 (P): ----- -0.963 ----- -3.502 -2.277 ----- RESID 141 (F): 2.648 0.393 ----- -2.746 -4.824 0.403 RESID 142 (N): -1.815 0.322 ----- -1.668 -4.516 0.702 RESID 143 (Q): -0.755 0.214 ----- -3.657 -0.873 -0.293 RESID 144 (S): -0.259 0.018 ----- -3.131 -4.735 0.392 RESID 145 (P): ----- -0.120 ----- -2.682 -3.048 ----- RESID 146 (V): 5.945 -0.213 ----- -3.048 -2.945 -0.097 RESID 147 (V): -2.625 0.880 ----- -3.841 -2.617 1.102 RESID 148 (T): -5.066 0.279 ----- -3.145 -3.022 0.376 RESID 149 (R): -8.658 0.481 ----- -3.516 0.903 -1.007 RESID 150 (S): -5.018 -0.040 ----- -1.989 -3.050 -0.146 RESID 151 (C): 0.641 0.694 ----- -4.745 15.301 -0.328 RESID 152 (S): -1.122 0.109 ----- -1.907 -2.039 0.535 RESID 153 (S): 4.850 0.193 ----- -2.347 -1.907 0.035 RESID 154 (S): 2.680 -0.163 ----- -4.162 -3.879 0.675 RESID 155 (C): 0.748 0.017 ----- -4.152 11.315 0.067 RESID 156 (V): 0.708 -0.064 ----- -2.955 -5.034 0.083 RESID 157 (A): -0.028 -0.490 ----- -2.730 -2.364 0.119 RESID 158 (T): -3.075 -0.148 ----- -2.214 -4.110 -0.014 RESID 159 (D): 1.003 0.057 ----- -2.974 -2.947 0.061 RESID 160 (P): ----- 0.020 ----- -2.935 -3.158 ----- RESID 161 (D): 0.364 0.077 ----- -2.889 -3.083 0.034 RESID 162 (S): 4.106 0.307 ----- -4.072 -2.287 -0.777 RESID 163 (I): 2.994 -0.058 ----- -2.856 -2.513 0.174 RESID 164 (G): 3.915 ----- ----- -3.130 ----- 0.879 RESID 165 (A): -1.047 0.278 ----- -3.102 -2.474 -0.166 RESID 166 (A): -4.084 0.009 ----- -1.087 -2.277 0.124 RESID 167 (H): -7.610 0.450 ----- -3.966 -1.786 0.386 RESID 168 (L): -1.651 0.018 ----- -3.181 -2.457 0.561 RESID 169 (I): 0.355 0.049 ----- -3.490 -1.841 -0.148 RESID 170 (F): -2.839 0.282 ----- -4.878 -0.563 0.438 RESID 171 (C): -0.397 0.054 ----- -5.831 12.836 0.276 RESID 172 (C): 2.309 -0.231 ----- -5.554 11.895 0.266 RESID 173 (F): 1.253 0.083 ----- -2.407 -2.888 0.299 RESID 174 (R): -1.704 0.160 ----- -3.699 -2.166 -0.402 RESID 175 (D): -3.364 0.075 ----- -2.846 -1.895 -0.330 RESID 176 (L): -4.452 -0.438 ----- -3.100 -5.024 0.512 RESID 177 (C): -2.527 0.318 ----- -6.428 14.401 -0.109 RESID 178 (N): 3.872 0.006 ----- -3.260 -7.321 0.987 RESID 179 (S): -7.822 -0.489 ----- -2.285 -3.999 -1.328 RESID 180 (E): 0.537 -0.128 ----- -2.923 -4.524 0.281 DATA CS_STAT_INFO N RMS: 3.781 ppm Count: 75 Average Difference: 0.749 +/- 3.731 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 81 Average Difference: -0.068 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.747 ppm Count: 80 Average Difference: 3.370 +/- 1.648 ppm DATA CS_STAT_INFO CB RMS: 5.181 ppm Count: 79 Average Difference: 1.135 +/- 5.087 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 75 Average Difference: -0.110 +/- 0.470 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.564 4.298 RESID 101 (L): HA 4.634 4.634 4.566 0.068 RESID 101 (L): CA 51.876 51.876 54.660 -2.784 RESID 101 (L): CB 42.021 42.021 42.367 -0.346 RESID 101 (L): H 8.754 8.754 8.658 0.096 RESID 102 (K): N 121.006 121.006 126.595 -5.589 RESID 102 (K): HA 5.261 5.261 5.098 0.163 RESID 102 (K): CA 51.592 51.592 55.480 -3.888 RESID 102 (K): CB 32.019 32.019 34.704 -2.685 RESID 102 (K): H 7.879 7.879 8.622 -0.743 RESID 103 (C): N 117.708 117.708 121.459 -3.751 RESID 103 (C): HA 4.946 4.946 4.788 0.158 RESID 103 (C): CA 48.998 48.998 58.374 -9.376 RESID 103 (C): CB 38.912 38.912 31.400 7.512 RESID 103 (C): H 8.427 8.427 8.717 -0.290 RESID 104 (Y): N 121.098 121.098 123.713 -2.615 RESID 104 (Y): HA 5.136 5.136 4.713 0.423 RESID 104 (Y): CA 55.542 55.542 58.539 -2.997 RESID 104 (Y): CB 34.783 34.783 36.626 -1.843 RESID 104 (Y): H 8.442 8.442 8.801 -0.359 RESID 105 (T): N 110.634 110.634 114.054 -3.420 RESID 105 (T): HA 4.624 4.624 4.636 -0.012 RESID 105 (T): CA 57.375 57.375 60.043 -2.668 RESID 105 (T): CB 70.082 70.082 70.497 -0.415 RESID 105 (T): H 9.312 9.312 8.082 1.230 RESID 106 (C): N 109.134 109.134 125.489 -16.355 RESID 106 (C): HA 4.842 4.842 4.698 0.144 RESID 106 (C): CA 54.234 54.234 56.861 -2.627 RESID 106 (C): CB 43.098 43.098 29.842 13.256 RESID 106 (C): H 8.260 8.260 8.294 -0.034 RESID 107 (K): N 120.821 120.821 119.984 0.837 RESID 107 (K): HA 4.368 4.368 4.489 -0.121 RESID 107 (K): CA 54.209 54.209 56.383 -2.174 RESID 107 (K): CB 30.567 30.567 31.508 -0.941 RESID 107 (K): H 8.624 8.624 8.646 -0.022 RESID 108 (E): N 118.533 118.533 119.713 -1.180 RESID 108 (E): HA 4.728 4.728 4.768 -0.040 RESID 108 (E): CA 49.712 49.712 53.519 -3.807 RESID 108 (E): CB 27.002 27.002 31.956 -4.954 RESID 108 (E): H 7.627 7.627 7.651 -0.024 RESID 109 (P): HA 4.557 4.557 4.585 -0.028 RESID 109 (P): CA 59.633 59.633 62.715 -3.082 RESID 109 (P): CB 28.572 28.572 32.792 -4.220 RESID 110 (M): N 122.942 122.942 116.840 6.102 RESID 110 (M): HA 4.827 4.827 4.314 0.513 RESID 110 (M): CA 51.502 51.502 56.146 -4.644 RESID 110 (M): CB 34.636 34.636 32.182 2.454 RESID 110 (M): H 9.017 9.017 8.453 0.564 RESID 111 (T): N 110.520 110.520 114.846 -4.326 RESID 111 (T): HA 4.540 4.540 4.371 0.169 RESID 111 (T): CA 59.003 59.003 63.443 -4.440 RESID 111 (T): CB 66.636 66.636 69.413 -2.777 RESID 111 (T): H 8.300 8.300 7.734 0.566 RESID 112 (S): N 115.512 115.512 119.401 -3.889 RESID 112 (S): HA 3.884 3.884 4.070 -0.186 RESID 112 (S): CA 57.909 57.909 59.892 -1.983 RESID 112 (S): CB 59.416 59.416 62.434 -3.018 RESID 112 (S): H 8.800 8.800 8.461 0.339 RESID 113 (A): N 118.939 118.939 127.663 -8.724 RESID 113 (A): HA 4.011 4.011 4.273 -0.262 RESID 113 (A): CA 51.061 51.061 51.452 -0.391 RESID 113 (A): CB 15.544 15.544 20.324 -4.780 RESID 113 (A): H 8.331 8.331 7.739 0.592 RESID 114 (S): N 110.843 110.843 116.304 -5.461 RESID 114 (S): HA 4.515 4.515 4.200 0.315 RESID 114 (S): CA 55.891 55.891 58.301 -2.410 RESID 114 (S): CB 61.376 61.376 63.008 -1.632 RESID 114 (S): H 7.561 7.561 8.263 -0.702 RESID 115 (C): N 124.537 124.537 127.155 -2.618 RESID 115 (C): HA 5.081 5.081 4.511 0.570 RESID 115 (C): CA 53.227 53.227 58.493 -5.266 RESID 115 (C): CB 41.064 41.064 25.197 15.867 RESID 115 (C): H 7.576 7.576 8.592 -1.016 RESID 116 (R): N 121.872 121.872 126.513 -4.641 RESID 116 (R): HA 4.495 4.495 4.573 -0.078 RESID 116 (R): CA 51.903 51.903 56.038 -4.135 RESID 116 (R): CB 28.608 28.608 32.037 -3.429 RESID 116 (R): H 7.869 7.869 7.806 0.063 RESID 117 (T): N 119.541 119.541 116.037 3.504 RESID 117 (T): HA 4.311 4.311 4.664 -0.353 RESID 117 (T): CA 61.472 61.472 60.691 0.781 RESID 117 (T): CB 65.543 65.543 71.825 -6.282 RESID 117 (T): H 8.309 8.309 8.255 0.054 RESID 118 (I): N 129.953 129.953 126.988 2.965 RESID 118 (I): HA 3.924 3.924 3.756 0.168 RESID 118 (I): CA 60.351 60.351 61.771 -1.420 RESID 118 (I): CB 34.735 34.735 37.507 -2.772 RESID 118 (I): H 8.949 8.949 8.722 0.227 RESID 119 (T): N 126.753 126.753 123.145 3.608 RESID 119 (T): HA 4.475 4.475 4.673 -0.198 RESID 119 (T): CA 58.200 58.200 60.835 -2.635 RESID 119 (T): CB 67.794 67.794 71.506 -3.712 RESID 119 (T): H 8.711 8.711 8.262 0.449 RESID 120 (R): N 126.298 126.298 124.643 1.655 RESID 120 (R): HA 4.293 4.293 4.529 -0.236 RESID 120 (R): CA 53.380 53.380 56.109 -2.729 RESID 120 (R): CB 26.640 26.640 29.979 -3.339 RESID 120 (R): H 8.549 8.549 8.430 0.119 RESID 121 (C): N 125.959 125.959 123.666 2.293 RESID 121 (C): HA 4.774 4.774 4.436 0.338 RESID 121 (C): CA 48.887 48.887 58.295 -9.408 RESID 121 (C): CB 33.669 33.669 28.226 5.443 RESID 121 (C): H 8.747 8.747 8.726 0.021 RESID 122 (K): N 119.892 119.892 120.753 -0.861 RESID 122 (K): HA 4.489 4.489 4.520 -0.031 RESID 122 (K): CA 52.781 52.781 54.924 -2.143 RESID 122 (K): CB 27.458 27.458 32.173 -4.715 RESID 122 (K): H 8.576 8.576 8.365 0.211 RESID 123 (P): HA 4.249 4.249 4.355 -0.106 RESID 123 (P): CA 63.009 63.009 64.710 -1.701 RESID 123 (P): CB 28.688 28.688 31.999 -3.311 RESID 124 (E): N 112.877 112.877 118.588 -5.711 RESID 124 (E): HA 4.222 4.222 4.189 0.033 RESID 124 (E): CA 54.020 54.020 57.221 -3.201 RESID 124 (E): CB 25.773 25.773 29.429 -3.656 RESID 124 (E): H 8.892 8.892 8.425 0.468 RESID 125 (D): N 120.983 120.983 120.026 0.957 RESID 125 (D): HA 4.514 4.514 4.730 -0.216 RESID 125 (D): CA 53.162 53.162 54.889 -1.727 RESID 125 (D): CB 37.075 37.075 41.873 -4.798 RESID 125 (D): H 7.675 7.675 7.776 -0.101 RESID 126 (T): N 110.714 110.714 110.611 0.103 RESID 126 (T): HA 4.445 4.445 4.492 -0.047 RESID 126 (T): CA 57.795 57.795 61.170 -3.375 RESID 126 (T): CB 68.080 68.080 70.171 -2.091 RESID 126 (T): H 8.139 8.139 7.961 0.178 RESID 127 (A): N 123.060 123.060 121.499 1.561 RESID 127 (A): HA 4.969 4.969 4.717 0.252 RESID 127 (A): CA 47.826 47.826 50.698 -2.872 RESID 127 (A): CB 21.011 21.011 21.186 -0.175 RESID 127 (A): H 8.408 8.408 7.632 0.776 RESID 128 (C): N 115.816 115.816 118.672 -2.856 RESID 128 (C): HA 5.405 5.405 4.674 0.731 RESID 128 (C): CA 49.138 49.138 58.693 -9.555 RESID 128 (C): CB 33.728 33.728 30.089 3.639 RESID 128 (C): H 8.764 8.764 8.320 0.444 RESID 129 (M): N 126.078 126.078 120.193 5.885 RESID 129 (M): HA 5.485 5.485 4.885 0.600 RESID 129 (M): CA 51.630 51.630 54.724 -3.094 RESID 129 (M): CB 35.308 35.308 37.559 -2.252 RESID 129 (M): H 9.366 9.366 9.068 0.298 RESID 130 (T): N 123.706 123.706 122.061 1.645 RESID 130 (T): HA 5.177 5.177 4.758 0.419 RESID 130 (T): CA 59.260 59.260 61.663 -2.403 RESID 130 (T): CB 68.549 68.549 70.550 -2.001 RESID 130 (T): H 8.903 8.903 8.582 0.321 RESID 131 (T): N 123.644 123.644 124.012 -0.368 RESID 131 (T): HA 5.110 5.110 4.706 0.404 RESID 131 (T): CA 58.370 58.370 62.869 -4.499 RESID 131 (T): CB 66.519 66.519 69.683 -3.164 RESID 131 (T): H 9.284 9.284 8.552 0.732 RESID 132 (L): N 128.357 128.357 130.170 -1.813 RESID 132 (L): HA 4.783 4.783 4.677 0.106 RESID 132 (L): CA 51.904 51.904 53.869 -1.965 RESID 132 (L): CB 40.772 40.772 45.072 -4.300 RESID 132 (L): H 9.113 9.113 8.436 0.677 RESID 133 (V): N 126.345 126.345 126.018 0.327 RESID 133 (V): HA 4.117 4.117 4.841 -0.724 RESID 133 (V): CA 59.945 59.945 61.222 -1.277 RESID 133 (V): CB 29.536 29.536 33.321 -3.784 RESID 133 (V): H 8.634 8.634 8.525 0.109 RESID 134 (T): N 116.526 116.526 120.916 -4.390 RESID 134 (T): HA 4.470 4.470 4.633 -0.163 RESID 134 (T): CA 58.365 58.365 61.404 -3.039 RESID 134 (T): CB 66.576 66.576 70.325 -3.749 RESID 134 (T): H 7.962 7.962 8.498 -0.536 RESID 135 (V): N 121.426 121.426 121.157 0.269 RESID 135 (V): HA 4.285 4.285 4.511 -0.226 RESID 135 (V): CA 58.622 58.622 62.274 -3.652 RESID 135 (V): CB 30.236 30.236 32.366 -2.130 RESID 135 (V): H 8.161 8.161 8.204 -0.043 RESID 136 (E): N 123.625 123.625 120.727 2.898 RESID 136 (E): HA 4.347 4.347 4.501 -0.154 RESID 136 (E): CA 53.312 53.312 56.370 -3.058 RESID 136 (E): CB 26.839 26.839 31.560 -4.721 RESID 136 (E): H 8.417 8.417 8.103 0.314 RESID 137 (A): N 125.048 125.048 127.520 -2.472 RESID 137 (A): HA 4.443 4.443 4.681 -0.238 RESID 137 (A): CA 49.144 49.144 51.782 -2.638 RESID 137 (A): CB 16.981 16.981 19.589 -2.608 RESID 137 (A): H 8.310 8.310 8.466 -0.156 RESID 138 (E): N 118.662 118.662 118.313 0.349 RESID 138 (E): HA 4.449 4.449 4.464 -0.015 RESID 138 (E): CA 52.265 52.265 54.306 -2.041 RESID 138 (E): CB 28.150 28.150 33.378 -5.228 RESID 138 (E): H 8.108 8.108 7.927 0.181 RESID 139 (Y): N 123.909 123.909 117.929 5.980 RESID 139 (Y): HA 4.102 4.102 4.859 -0.757 RESID 139 (Y): CA 53.598 53.598 57.270 -3.672 RESID 139 (Y): CB 36.271 36.271 37.035 -0.764 RESID 139 (Y): H 8.372 8.372 7.993 0.379 RESID 140 (P): HA 3.394 3.394 4.391 -0.997 RESID 140 (P): CA 60.263 60.263 63.983 -3.720 RESID 140 (P): CB 29.852 29.852 32.109 -2.257 RESID 141 (F): N 123.353 123.353 119.857 3.496 RESID 141 (F): HA 4.536 4.536 4.238 0.298 RESID 141 (F): CA 55.133 55.133 59.061 -3.928 RESID 141 (F): CB 35.108 35.108 39.815 -4.707 RESID 141 (F): H 8.304 8.304 7.926 0.378 RESID 142 (N): N 118.075 118.075 118.606 -0.531 RESID 142 (N): HA 4.660 4.660 4.669 -0.009 RESID 142 (N): CA 50.245 50.245 53.323 -3.078 RESID 142 (N): CB 35.363 35.363 40.468 -5.105 RESID 142 (N): H 8.285 8.285 7.691 0.594 RESID 143 (Q): N 119.628 119.628 117.951 1.677 RESID 143 (Q): HA 4.380 4.380 4.614 -0.234 RESID 143 (Q): CA 52.792 52.792 55.736 -2.944 RESID 143 (Q): CB 26.579 26.579 29.345 -2.766 RESID 143 (Q): H 8.156 8.156 8.540 -0.384 RESID 144 (S): N 117.221 117.221 117.459 -0.238 RESID 144 (S): HA 4.830 4.830 4.567 0.263 RESID 144 (S): CA 53.218 53.218 56.889 -3.671 RESID 144 (S): CB 60.633 60.633 64.139 -3.506 RESID 144 (S): H 8.248 8.248 7.789 0.459 RESID 145 (P): HA 4.476 4.476 4.425 0.051 RESID 145 (P): CA 60.083 60.083 62.663 -2.579 RESID 145 (P): CB 29.352 29.352 31.498 -2.146 RESID 146 (V): N 120.050 120.050 125.077 -5.027 RESID 146 (V): HA 4.305 4.305 4.221 0.084 RESID 146 (V): CA 58.265 58.265 60.913 -2.648 RESID 146 (V): CB 30.081 30.081 33.686 -3.605 RESID 146 (V): H 8.218 8.218 8.155 0.063 RESID 147 (V): N 117.271 117.271 120.831 -3.560 RESID 147 (V): HA 5.691 5.691 4.716 0.975 RESID 147 (V): CA 55.388 55.388 59.591 -4.203 RESID 147 (V): CB 32.761 32.761 35.538 -2.777 RESID 147 (V): H 9.077 9.077 8.018 1.059 RESID 148 (T): N 107.103 107.103 115.513 -8.410 RESID 148 (T): HA 4.906 4.906 4.697 0.209 RESID 148 (T): CA 58.020 58.020 60.601 -2.581 RESID 148 (T): CB 67.765 67.765 68.932 -1.167 RESID 148 (T): H 8.442 8.442 8.354 0.088 RESID 149 (R): N 120.370 120.370 128.261 -7.891 RESID 149 (R): HA 5.631 5.631 4.762 0.869 RESID 149 (R): CA 51.979 51.979 56.093 -4.114 RESID 149 (R): CB 33.261 33.261 31.818 1.443 RESID 149 (R): H 7.623 7.623 8.467 -0.844 RESID 150 (S): N 113.789 113.789 118.814 -5.025 RESID 150 (S): HA 4.790 4.790 4.816 -0.026 RESID 150 (S): CA 54.647 54.647 56.780 -2.133 RESID 150 (S): CB 63.412 63.412 66.681 -3.269 RESID 150 (S): H 8.709 8.709 8.728 -0.019 RESID 151 (C): N 120.824 120.824 121.897 -1.073 RESID 151 (C): HA 5.141 5.141 4.476 0.665 RESID 151 (C): CA 55.095 55.095 59.448 -4.353 RESID 151 (C): CB 42.021 42.021 27.434 14.587 RESID 151 (C): H 8.473 8.473 8.735 -0.262 RESID 152 (S): N 115.253 115.253 116.578 -1.325 RESID 152 (S): HA 4.834 4.834 4.741 0.093 RESID 152 (S): CA 54.771 54.771 56.677 -1.906 RESID 152 (S): CB 62.761 62.761 64.687 -1.926 RESID 152 (S): H 9.052 9.052 8.851 0.201 RESID 153 (S): N 120.787 120.787 117.326 3.461 RESID 153 (S): HA 4.930 4.930 4.707 0.223 RESID 153 (S): CA 55.479 55.479 57.903 -2.424 RESID 153 (S): CB 61.137 61.137 63.806 -2.668 RESID 153 (S): H 8.783 8.783 8.748 0.035 RESID 154 (S): N 117.808 117.808 116.190 1.618 RESID 154 (S): HA 4.555 4.555 4.650 -0.095 RESID 154 (S): CA 54.084 54.084 57.578 -3.494 RESID 154 (S): CB 60.141 60.141 64.518 -4.377 RESID 154 (S): H 8.300 8.300 7.640 0.660 RESID 155 (C): N 125.978 125.978 125.753 0.225 RESID 155 (C): HA 4.372 4.372 4.379 -0.007 RESID 155 (C): CA 55.638 55.638 59.476 -3.838 RESID 155 (C): CB 37.300 37.300 24.609 12.691 RESID 155 (C): H 8.668 8.668 8.598 0.070 RESID 156 (V): N 129.527 129.527 124.276 5.251 RESID 156 (V): HA 4.165 4.165 4.339 -0.174 RESID 156 (V): CA 58.943 58.943 60.099 -1.156 RESID 156 (V): CB 30.381 30.381 34.817 -4.436 RESID 156 (V): H 8.239 8.239 7.923 0.316 RESID 157 (A): N 130.280 130.280 123.945 6.335 RESID 157 (A): HA 4.142 4.142 4.679 -0.537 RESID 157 (A): CA 49.047 49.047 51.817 -2.770 RESID 157 (A): CB 16.567 16.567 19.123 -2.556 RESID 157 (A): H 8.414 8.414 8.279 0.135 RESID 158 (T): N 115.127 115.127 117.743 -2.616 RESID 158 (T): HA 4.214 4.214 4.410 -0.196 RESID 158 (T): CA 59.207 59.207 62.429 -3.222 RESID 158 (T): CB 66.814 66.814 70.464 -3.650 RESID 158 (T): H 8.219 8.219 8.311 -0.092 RESID 159 (D): N 125.274 125.274 126.387 -1.113 RESID 159 (D): HA 4.858 4.858 4.890 -0.032 RESID 159 (D): CA 49.315 49.315 51.240 -1.925 RESID 159 (D): CB 38.260 38.260 41.518 -3.258 RESID 159 (D): H 8.548 8.548 8.243 0.305 RESID 160 (P): HA 4.380 4.380 4.396 -0.016 RESID 160 (P): CA 61.319 61.319 63.469 -2.150 RESID 160 (P): CB 29.002 29.002 32.587 -3.585 RESID 161 (D): N 116.981 116.981 117.870 -0.889 RESID 161 (D): HA 4.709 4.709 4.578 0.131 RESID 161 (D): CA 51.383 51.383 54.917 -3.534 RESID 161 (D): CB 37.609 37.609 41.083 -3.474 RESID 161 (D): H 8.402 8.402 7.862 0.540 RESID 162 (S): N 115.678 115.678 111.020 4.658 RESID 162 (S): HA 4.477 4.477 4.156 0.321 RESID 162 (S): CA 55.371 55.371 59.103 -3.732 RESID 162 (S): CB 60.763 60.763 62.378 -1.615 RESID 162 (S): H 7.865 7.865 8.438 -0.574 RESID 163 (I): N 122.425 122.425 115.679 6.746 RESID 163 (I): HA 4.190 4.190 4.096 0.094 RESID 163 (I): CA 58.539 58.539 62.843 -4.304 RESID 163 (I): CB 35.563 35.563 38.090 -2.527 RESID 163 (I): H 8.098 8.098 7.994 0.104 RESID 164 (G): N 112.830 112.830 106.103 6.727 RESID 164 (G): CA 42.342 42.342 45.413 -3.071 RESID 164 (G): H 8.564 8.564 7.881 0.683 RESID 165 (A): N 123.606 123.606 120.641 2.965 RESID 165 (A): HA 4.318 4.318 3.963 0.355 RESID 165 (A): CA 49.188 49.188 53.240 -4.052 RESID 165 (A): CB 16.158 16.158 17.463 -1.305 RESID 165 (A): H 7.901 7.901 8.152 -0.251 RESID 166 (A): N 122.736 122.736 119.160 3.576 RESID 166 (A): HA 4.232 4.232 4.250 -0.018 RESID 166 (A): CA 49.778 49.778 51.561 -1.783 RESID 166 (A): CB 16.171 16.171 19.588 -3.417 RESID 166 (A): H 8.243 8.243 8.265 -0.022 RESID 167 (H): N 114.237 114.237 119.502 -5.265 RESID 167 (H): HA 4.987 4.987 5.130 -0.143 RESID 167 (H): CA 51.148 51.148 54.992 -3.844 RESID 167 (H): CB 27.221 27.221 28.747 -1.526 RESID 167 (H): H 7.931 7.931 8.070 -0.139 RESID 168 (L): N 123.034 123.034 126.147 -3.113 RESID 168 (L): HA 4.480 4.480 4.496 -0.016 RESID 168 (L): CA 52.044 52.044 54.237 -2.193 RESID 168 (L): CB 40.719 40.719 41.728 -1.009 RESID 168 (L): H 8.371 8.371 8.391 -0.020 RESID 169 (I): N 121.493 121.493 125.999 -4.506 RESID 169 (I): HA 4.907 4.907 4.581 0.326 RESID 169 (I): CA 56.856 56.856 61.067 -4.211 RESID 169 (I): CB 37.464 37.464 37.721 -0.257 RESID 169 (I): H 8.097 8.097 8.308 -0.211 RESID 170 (F): N 125.500 125.500 128.750 -3.250 RESID 170 (F): HA 4.930 4.930 4.733 0.197 RESID 170 (F): CA 52.803 52.803 57.595 -4.792 RESID 170 (F): CB 38.773 38.773 40.304 -1.531 RESID 170 (F): H 9.246 9.246 9.078 0.168 RESID 171 (C): N 118.630 118.630 120.731 -2.101 RESID 171 (C): HA 5.361 5.361 5.554 -0.193 RESID 171 (C): CA 49.869 49.869 55.397 -5.528 RESID 171 (C): CB 42.371 42.371 30.292 12.079 RESID 171 (C): H 8.577 8.577 8.386 0.191 RESID 172 (C): N 118.255 118.255 117.545 0.710 RESID 172 (C): HA 4.459 4.459 4.796 -0.337 RESID 172 (C): CA 51.892 51.892 57.063 -5.171 RESID 172 (C): CB 41.131 41.131 29.406 11.725 RESID 172 (C): H 8.679 8.679 8.159 0.520 RESID 173 (F): N 119.428 119.428 118.526 0.902 RESID 173 (F): HA 5.148 5.148 4.941 0.207 RESID 173 (F): CA 55.243 55.243 57.808 -2.565 RESID 173 (F): CB 37.440 37.440 39.906 -2.466 RESID 173 (F): H 8.810 8.810 8.577 0.233 RESID 174 (R): N 119.247 119.247 120.540 -1.293 RESID 174 (R): HA 4.774 4.774 4.575 0.199 RESID 174 (R): CA 51.136 51.136 54.919 -3.783 RESID 174 (R): CB 31.229 31.229 33.185 -1.956 RESID 174 (R): H 7.450 7.450 7.862 -0.412 RESID 175 (D): N 119.844 119.844 123.884 -4.040 RESID 175 (D): HA 4.846 4.846 4.808 0.038 RESID 175 (D): CA 52.514 52.514 55.265 -2.751 RESID 175 (D): CB 38.535 38.535 40.627 -2.092 RESID 175 (D): H 8.290 8.290 8.646 -0.356 RESID 176 (L): N 114.448 114.448 119.103 -4.655 RESID 176 (L): HA 3.344 3.344 3.819 -0.475 RESID 176 (L): CA 52.139 52.139 55.315 -3.176 RESID 176 (L): CB 33.886 33.886 39.009 -5.123 RESID 176 (L): H 9.298 9.298 8.873 0.425 RESID 177 (C): N 112.101 112.101 115.328 -3.227 RESID 177 (C): HA 4.547 4.547 4.234 0.313 RESID 177 (C): CA 53.532 53.532 60.131 -6.599 RESID 177 (C): CB 41.582 41.582 27.174 14.408 RESID 177 (C): H 7.834 7.834 7.951 -0.117 RESID 178 (N): N 122.157 122.157 119.377 2.780 RESID 178 (N): HA 4.778 4.778 4.787 -0.009 RESID 178 (N): CA 49.564 49.564 52.397 -2.833 RESID 178 (N): CB 33.138 33.138 40.397 -7.259 RESID 178 (N): H 9.014 9.014 8.026 0.988 RESID 179 (S): N 109.444 109.444 116.067 -6.623 RESID 179 (S): HA 3.945 3.945 4.049 -0.104 RESID 179 (S): CA 55.092 55.092 57.521 -2.429 RESID 179 (S): CB 59.118 59.118 63.427 -4.309 RESID 179 (S): H 7.482 7.482 8.416 -0.934 RESID 180 (E): N 120.035 120.035 121.512 -1.477 RESID 180 (E): HA 4.359 4.359 4.253 0.106 RESID 180 (E): CA 52.226 52.226 56.246 -4.020 RESID 180 (E): CB 28.439 28.439 30.504 -2.065 RESID 180 (E): H 7.936 7.936 7.637 0.299 N HA C CA CB H RESID 102 (K): -5.589 0.163 ----- -3.888 -2.685 -0.743 RESID 103 (C): -3.751 0.158 ----- -9.376 7.512 -0.290 RESID 104 (Y): -2.615 0.423 ----- -2.997 -1.843 -0.359 RESID 105 (T): -3.420 -0.012 ----- -2.668 -0.415 1.230 RESID 106 (C): -16.355 0.144 ----- -2.627 13.256 -0.034 RESID 107 (K): 0.837 -0.121 ----- -2.174 -0.941 -0.022 RESID 108 (E): -1.180 -0.040 ----- -3.807 -4.954 -0.024 RESID 109 (P): ----- -0.028 ----- -3.082 -4.220 ----- RESID 110 (M): 6.102 0.513 ----- -4.644 2.454 0.564 RESID 111 (T): -4.326 0.169 ----- -4.440 -2.777 0.566 RESID 112 (S): -3.889 -0.186 ----- -1.983 -3.018 0.339 RESID 113 (A): -8.724 -0.262 ----- -0.391 -4.780 0.592 RESID 114 (S): -5.461 0.315 ----- -2.410 -1.632 -0.702 RESID 115 (C): -2.618 0.570 ----- -5.266 15.867 -1.016 RESID 116 (R): -4.641 -0.078 ----- -4.135 -3.429 0.063 RESID 117 (T): 3.504 -0.353 ----- 0.781 -6.282 0.054 RESID 118 (I): 2.965 0.168 ----- -1.420 -2.772 0.227 RESID 119 (T): 3.608 -0.198 ----- -2.635 -3.712 0.449 RESID 120 (R): 1.655 -0.236 ----- -2.729 -3.339 0.119 RESID 121 (C): 2.293 0.338 ----- -9.408 5.443 0.021 RESID 122 (K): -0.861 -0.031 ----- -2.143 -4.715 0.211 RESID 123 (P): ----- -0.106 ----- -1.701 -3.311 ----- RESID 124 (E): -5.711 0.033 ----- -3.201 -3.656 0.468 RESID 125 (D): 0.957 -0.216 ----- -1.727 -4.798 -0.101 RESID 126 (T): 0.103 -0.047 ----- -3.375 -2.091 0.178 RESID 127 (A): 1.561 0.252 ----- -2.872 -0.175 0.776 RESID 128 (C): -2.856 0.731 ----- -9.555 3.639 0.444 RESID 129 (M): 5.885 0.600 ----- -3.094 -2.252 0.298 RESID 130 (T): 1.645 0.419 ----- -2.403 -2.001 0.321 RESID 131 (T): -0.368 0.404 ----- -4.499 -3.164 0.732 RESID 132 (L): -1.813 0.106 ----- -1.965 -4.300 0.677 RESID 133 (V): 0.327 -0.724 ----- -1.277 -3.784 0.109 RESID 134 (T): -4.390 -0.163 ----- -3.039 -3.749 -0.536 RESID 135 (V): 0.269 -0.226 ----- -3.652 -2.130 -0.043 RESID 136 (E): 2.898 -0.154 ----- -3.058 -4.721 0.314 RESID 137 (A): -2.472 -0.238 ----- -2.638 -2.608 -0.156 RESID 138 (E): 0.349 -0.015 ----- -2.041 -5.228 0.181 RESID 139 (Y): 5.980 -0.757 ----- -3.672 -0.764 0.379 RESID 140 (P): ----- -0.997 ----- -3.720 -2.257 ----- RESID 141 (F): 3.496 0.298 ----- -3.928 -4.707 0.378 RESID 142 (N): -0.531 -0.009 ----- -3.078 -5.105 0.594 RESID 143 (Q): 1.677 -0.234 ----- -2.944 -2.766 -0.384 RESID 144 (S): -0.238 0.263 ----- -3.671 -3.506 0.459 RESID 145 (P): ----- 0.051 ----- -2.579 -2.146 ----- RESID 146 (V): -5.027 0.084 ----- -2.648 -3.605 0.063 RESID 147 (V): -3.560 0.975 ----- -4.203 -2.777 1.059 RESID 148 (T): -8.410 0.209 ----- -2.581 -1.167 0.088 RESID 149 (R): -7.891 0.869 ----- -4.114 1.443 -0.844 RESID 150 (S): -5.025 -0.026 ----- -2.133 -3.269 -0.019 RESID 151 (C): -1.073 0.665 ----- -4.353 14.587 -0.262 RESID 152 (S): -1.325 0.093 ----- -1.906 -1.926 0.201 RESID 153 (S): 3.461 0.223 ----- -2.424 -2.668 0.035 RESID 154 (S): 1.618 -0.095 ----- -3.494 -4.377 0.660 RESID 155 (C): 0.225 -0.007 ----- -3.838 12.691 0.070 RESID 156 (V): 5.251 -0.174 ----- -1.156 -4.436 0.316 RESID 157 (A): 6.335 -0.537 ----- -2.770 -2.556 0.135 RESID 158 (T): -2.616 -0.196 ----- -3.222 -3.650 -0.092 RESID 159 (D): -1.113 -0.032 ----- -1.925 -3.258 0.305 RESID 160 (P): ----- -0.016 ----- -2.150 -3.585 ----- RESID 161 (D): -0.889 0.131 ----- -3.534 -3.474 0.540 RESID 162 (S): 4.658 0.321 ----- -3.732 -1.615 -0.574 RESID 163 (I): 6.746 0.094 ----- -4.304 -2.527 0.104 RESID 164 (G): 6.727 ----- ----- -3.071 ----- 0.683 RESID 165 (A): 2.965 0.355 ----- -4.052 -1.305 -0.251 RESID 166 (A): 3.576 -0.018 ----- -1.783 -3.417 -0.022 RESID 167 (H): -5.265 -0.143 ----- -3.844 -1.526 -0.139 RESID 168 (L): -3.113 -0.016 ----- -2.193 -1.009 -0.020 RESID 169 (I): -4.506 0.326 ----- -4.211 -0.257 -0.211 RESID 170 (F): -3.250 0.197 ----- -4.792 -1.531 0.168 RESID 171 (C): -2.101 -0.193 ----- -5.528 12.079 0.191 RESID 172 (C): 0.710 -0.337 ----- -5.171 11.725 0.520 RESID 173 (F): 0.902 0.207 ----- -2.565 -2.466 0.233 RESID 174 (R): -1.293 0.199 ----- -3.783 -1.956 -0.412 RESID 175 (D): -4.040 0.038 ----- -2.751 -2.092 -0.356 RESID 176 (L): -4.655 -0.475 ----- -3.176 -5.123 0.425 RESID 177 (C): -3.227 0.313 ----- -6.599 14.408 -0.117 RESID 178 (N): 2.780 -0.009 ----- -2.833 -7.259 0.988 RESID 179 (S): -6.623 -0.104 ----- -2.429 -4.309 -0.934 RESID 180 (E): -1.477 0.106 ----- -4.020 -2.065 0.299 DATA CS_STAT_INFO N RMS: 4.278 ppm Count: 75 Average Difference: 0.826 +/- 4.226 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 81 Average Difference: -0.048 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.709 ppm Count: 80 Average Difference: 3.315 +/- 1.674 ppm DATA CS_STAT_INFO CB RMS: 5.206 ppm Count: 79 Average Difference: 1.078 +/- 5.126 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 75 Average Difference: -0.123 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.415 1.447 RESID 101 (L): HA 4.634 4.634 4.592 0.042 RESID 101 (L): CA 51.876 51.876 54.686 -2.810 RESID 101 (L): CB 42.021 42.021 42.518 -0.497 RESID 101 (L): H 8.754 8.754 8.752 0.002 RESID 102 (K): N 121.006 121.006 126.676 -5.670 RESID 102 (K): HA 5.261 5.261 5.208 0.053 RESID 102 (K): CA 51.592 51.592 55.345 -3.753 RESID 102 (K): CB 32.019 32.019 34.771 -2.752 RESID 102 (K): H 7.879 7.879 8.525 -0.646 RESID 103 (C): N 117.708 117.708 121.730 -4.022 RESID 103 (C): HA 4.946 4.946 4.757 0.189 RESID 103 (C): CA 48.998 48.998 58.152 -9.154 RESID 103 (C): CB 38.912 38.912 30.781 8.131 RESID 103 (C): H 8.427 8.427 8.464 -0.037 RESID 104 (Y): N 121.098 121.098 122.874 -1.776 RESID 104 (Y): HA 5.136 5.136 4.612 0.524 RESID 104 (Y): CA 55.542 55.542 58.450 -2.908 RESID 104 (Y): CB 34.783 34.783 36.877 -2.094 RESID 104 (Y): H 8.442 8.442 9.131 -0.689 RESID 105 (T): N 110.634 110.634 115.721 -5.087 RESID 105 (T): HA 4.624 4.624 4.718 -0.094 RESID 105 (T): CA 57.375 57.375 59.928 -2.553 RESID 105 (T): CB 70.082 70.082 70.761 -0.679 RESID 105 (T): H 9.312 9.312 8.172 1.140 RESID 106 (C): N 109.134 109.134 124.098 -14.964 RESID 106 (C): HA 4.842 4.842 4.814 0.028 RESID 106 (C): CA 54.234 54.234 57.157 -2.923 RESID 106 (C): CB 43.098 43.098 28.813 14.285 RESID 106 (C): H 8.260 8.260 8.253 0.007 RESID 107 (K): N 120.821 120.821 122.559 -1.738 RESID 107 (K): HA 4.368 4.368 4.120 0.248 RESID 107 (K): CA 54.209 54.209 58.261 -4.053 RESID 107 (K): CB 30.567 30.567 32.855 -2.288 RESID 107 (K): H 8.624 8.624 8.563 0.061 RESID 108 (E): N 118.533 118.533 116.015 2.518 RESID 108 (E): HA 4.728 4.728 4.611 0.117 RESID 108 (E): CA 49.712 49.712 54.404 -4.692 RESID 108 (E): CB 27.002 27.002 31.786 -4.784 RESID 108 (E): H 7.627 7.627 8.411 -0.784 RESID 109 (P): HA 4.557 4.557 4.459 0.098 RESID 109 (P): CA 59.633 59.633 63.340 -3.707 RESID 109 (P): CB 28.572 28.572 30.384 -1.812 RESID 110 (M): N 122.942 122.942 122.333 0.609 RESID 110 (M): HA 4.827 4.827 4.876 -0.049 RESID 110 (M): CA 51.502 51.502 54.538 -3.036 RESID 110 (M): CB 34.636 34.636 33.345 1.291 RESID 110 (M): H 9.017 9.017 8.001 1.016 RESID 111 (T): N 110.520 110.520 114.719 -4.199 RESID 111 (T): HA 4.540 4.540 4.163 0.377 RESID 111 (T): CA 59.003 59.003 63.318 -4.315 RESID 111 (T): CB 66.636 66.636 69.105 -2.469 RESID 111 (T): H 8.300 8.300 8.036 0.264 RESID 112 (S): N 115.512 115.512 117.774 -2.262 RESID 112 (S): HA 3.884 3.884 4.030 -0.146 RESID 112 (S): CA 57.909 57.909 59.577 -1.668 RESID 112 (S): CB 59.416 59.416 63.334 -3.918 RESID 112 (S): H 8.800 8.800 8.399 0.401 RESID 113 (A): N 118.939 118.939 127.926 -8.987 RESID 113 (A): HA 4.011 4.011 4.411 -0.400 RESID 113 (A): CA 51.061 51.061 51.758 -0.697 RESID 113 (A): CB 15.544 15.544 20.819 -5.275 RESID 113 (A): H 8.331 8.331 8.020 0.311 RESID 114 (S): N 110.843 110.843 115.306 -4.463 RESID 114 (S): HA 4.515 4.515 4.296 0.219 RESID 114 (S): CA 55.891 55.891 58.304 -2.413 RESID 114 (S): CB 61.376 61.376 63.638 -2.262 RESID 114 (S): H 7.561 7.561 8.353 -0.792 RESID 115 (C): N 124.537 124.537 126.336 -1.799 RESID 115 (C): HA 5.081 5.081 4.540 0.541 RESID 115 (C): CA 53.227 53.227 57.971 -4.745 RESID 115 (C): CB 41.064 41.064 24.799 16.265 RESID 115 (C): H 7.576 7.576 8.646 -1.070 RESID 116 (R): N 121.872 121.872 124.229 -2.357 RESID 116 (R): HA 4.495 4.495 4.651 -0.156 RESID 116 (R): CA 51.903 51.903 55.317 -3.414 RESID 116 (R): CB 28.608 28.608 31.351 -2.743 RESID 116 (R): H 7.869 7.869 7.659 0.210 RESID 117 (T): N 119.541 119.541 116.469 3.072 RESID 117 (T): HA 4.311 4.311 4.631 -0.320 RESID 117 (T): CA 61.472 61.472 60.794 0.678 RESID 117 (T): CB 65.543 65.543 72.084 -6.541 RESID 117 (T): H 8.309 8.309 8.417 -0.108 RESID 118 (I): N 129.953 129.953 125.717 4.236 RESID 118 (I): HA 3.924 3.924 3.653 0.271 RESID 118 (I): CA 60.351 60.351 61.955 -1.604 RESID 118 (I): CB 34.735 34.735 37.067 -2.332 RESID 118 (I): H 8.949 8.949 8.533 0.416 RESID 119 (T): N 126.753 126.753 123.992 2.761 RESID 119 (T): HA 4.475 4.475 4.641 -0.166 RESID 119 (T): CA 58.200 58.200 60.781 -2.581 RESID 119 (T): CB 67.794 67.794 71.700 -3.906 RESID 119 (T): H 8.711 8.711 8.534 0.177 RESID 120 (R): N 126.298 126.298 125.002 1.296 RESID 120 (R): HA 4.293 4.293 4.678 -0.385 RESID 120 (R): CA 53.380 53.380 55.736 -2.356 RESID 120 (R): CB 26.640 26.640 30.190 -3.550 RESID 120 (R): H 8.549 8.549 8.438 0.111 RESID 121 (C): N 125.959 125.959 123.778 2.181 RESID 121 (C): HA 4.774 4.774 4.446 0.328 RESID 121 (C): CA 48.887 48.887 58.420 -9.533 RESID 121 (C): CB 33.669 33.669 28.341 5.327 RESID 121 (C): H 8.747 8.747 8.680 0.067 RESID 122 (K): N 119.892 119.892 120.597 -0.705 RESID 122 (K): HA 4.489 4.489 4.461 0.028 RESID 122 (K): CA 52.781 52.781 55.150 -2.369 RESID 122 (K): CB 27.458 27.458 32.181 -4.723 RESID 122 (K): H 8.576 8.576 8.341 0.235 RESID 123 (P): HA 4.249 4.249 4.475 -0.226 RESID 123 (P): CA 63.009 63.009 64.605 -1.596 RESID 123 (P): CB 28.688 28.688 32.028 -3.340 RESID 124 (E): N 112.877 112.877 117.877 -5.000 RESID 124 (E): HA 4.222 4.222 4.229 -0.007 RESID 124 (E): CA 54.020 54.020 56.897 -2.877 RESID 124 (E): CB 25.773 25.773 29.680 -3.907 RESID 124 (E): H 8.892 8.892 8.400 0.492 RESID 125 (D): N 120.983 120.983 119.273 1.710 RESID 125 (D): HA 4.514 4.514 4.710 -0.196 RESID 125 (D): CA 53.162 53.162 54.751 -1.589 RESID 125 (D): CB 37.075 37.075 41.619 -4.544 RESID 125 (D): H 7.675 7.675 7.670 0.005 RESID 126 (T): N 110.714 110.714 110.888 -0.174 RESID 126 (T): HA 4.445 4.445 4.479 -0.034 RESID 126 (T): CA 57.795 57.795 61.172 -3.377 RESID 126 (T): CB 68.080 68.080 70.056 -1.976 RESID 126 (T): H 8.139 8.139 7.957 0.182 RESID 127 (A): N 123.060 123.060 121.797 1.263 RESID 127 (A): HA 4.969 4.969 4.738 0.231 RESID 127 (A): CA 47.826 47.826 50.625 -2.799 RESID 127 (A): CB 21.011 21.011 21.082 -0.071 RESID 127 (A): H 8.408 8.408 7.588 0.820 RESID 128 (C): N 115.816 115.816 119.941 -4.125 RESID 128 (C): HA 5.405 5.405 4.649 0.756 RESID 128 (C): CA 49.138 49.138 58.380 -9.242 RESID 128 (C): CB 33.728 33.728 29.470 4.258 RESID 128 (C): H 8.764 8.764 8.313 0.451 RESID 129 (M): N 126.078 126.078 120.576 5.502 RESID 129 (M): HA 5.485 5.485 4.799 0.686 RESID 129 (M): CA 51.630 51.630 54.814 -3.184 RESID 129 (M): CB 35.308 35.308 37.339 -2.031 RESID 129 (M): H 9.366 9.366 9.033 0.333 RESID 130 (T): N 123.706 123.706 121.625 2.081 RESID 130 (T): HA 5.177 5.177 4.933 0.244 RESID 130 (T): CA 59.260 59.260 61.585 -2.325 RESID 130 (T): CB 68.549 68.549 71.750 -3.201 RESID 130 (T): H 8.903 8.903 8.571 0.332 RESID 131 (T): N 123.644 123.644 122.933 0.711 RESID 131 (T): HA 5.110 5.110 5.117 -0.007 RESID 131 (T): CA 58.370 58.370 62.084 -3.715 RESID 131 (T): CB 66.519 66.519 69.654 -3.135 RESID 131 (T): H 9.284 9.284 8.302 0.982 RESID 132 (L): N 128.357 128.357 127.829 0.528 RESID 132 (L): HA 4.783 4.783 4.763 0.020 RESID 132 (L): CA 51.904 51.904 53.564 -1.660 RESID 132 (L): CB 40.772 40.772 43.518 -2.746 RESID 132 (L): H 9.113 9.113 8.947 0.166 RESID 133 (V): N 126.345 126.345 122.125 4.220 RESID 133 (V): HA 4.117 4.117 4.769 -0.652 RESID 133 (V): CA 59.945 59.945 60.463 -0.518 RESID 133 (V): CB 29.536 29.536 34.565 -5.029 RESID 133 (V): H 8.634 8.634 7.798 0.836 RESID 134 (T): N 116.526 116.526 121.729 -5.203 RESID 134 (T): HA 4.470 4.470 4.525 -0.055 RESID 134 (T): CA 58.365 58.365 60.600 -2.235 RESID 134 (T): CB 66.576 66.576 67.876 -1.300 RESID 134 (T): H 7.962 7.962 8.698 -0.736 RESID 135 (V): N 121.426 121.426 116.806 4.620 RESID 135 (V): HA 4.285 4.285 4.105 0.180 RESID 135 (V): CA 58.622 58.622 63.275 -4.653 RESID 135 (V): CB 30.236 30.236 32.299 -2.063 RESID 135 (V): H 8.161 8.161 7.649 0.512 RESID 136 (E): N 123.625 123.625 120.226 3.399 RESID 136 (E): HA 4.347 4.347 4.405 -0.058 RESID 136 (E): CA 53.312 53.312 56.549 -3.237 RESID 136 (E): CB 26.839 26.839 30.625 -3.786 RESID 136 (E): H 8.417 8.417 8.243 0.174 RESID 137 (A): N 125.048 125.048 124.464 0.584 RESID 137 (A): HA 4.443 4.443 4.439 0.004 RESID 137 (A): CA 49.144 49.144 52.441 -3.297 RESID 137 (A): CB 16.981 16.981 19.047 -2.066 RESID 137 (A): H 8.310 8.310 8.331 -0.021 RESID 138 (E): N 118.662 118.662 117.962 0.700 RESID 138 (E): HA 4.449 4.449 4.248 0.201 RESID 138 (E): CA 52.265 52.265 55.339 -3.074 RESID 138 (E): CB 28.150 28.150 31.454 -3.304 RESID 138 (E): H 8.108 8.108 7.419 0.689 RESID 139 (Y): N 123.909 123.909 119.875 4.034 RESID 139 (Y): HA 4.102 4.102 4.520 -0.418 RESID 139 (Y): CA 53.598 53.598 56.827 -3.229 RESID 139 (Y): CB 36.271 36.271 38.169 -1.898 RESID 139 (Y): H 8.372 8.372 8.160 0.212 RESID 140 (P): HA 3.394 3.394 4.491 -1.097 RESID 140 (P): CA 60.263 60.263 64.721 -4.458 RESID 140 (P): CB 29.852 29.852 32.391 -2.539 RESID 141 (F): N 123.353 123.353 116.376 6.977 RESID 141 (F): HA 4.536 4.536 4.637 -0.101 RESID 141 (F): CA 55.133 55.133 57.361 -2.228 RESID 141 (F): CB 35.108 35.108 41.303 -6.195 RESID 141 (F): H 8.304 8.304 7.594 0.710 RESID 142 (N): N 118.075 118.075 117.875 0.200 RESID 142 (N): HA 4.660 4.660 4.844 -0.184 RESID 142 (N): CA 50.245 50.245 51.890 -1.645 RESID 142 (N): CB 35.363 35.363 40.272 -4.909 RESID 142 (N): H 8.285 8.285 7.416 0.869 RESID 143 (Q): N 119.628 119.628 121.217 -1.589 RESID 143 (Q): HA 4.380 4.380 4.361 0.019 RESID 143 (Q): CA 52.792 52.792 56.148 -3.356 RESID 143 (Q): CB 26.579 26.579 29.318 -2.739 RESID 143 (Q): H 8.156 8.156 8.648 -0.492 RESID 144 (S): N 117.221 117.221 112.643 4.578 RESID 144 (S): HA 4.830 4.830 4.900 -0.070 RESID 144 (S): CA 53.218 53.218 55.451 -2.233 RESID 144 (S): CB 60.633 60.633 65.100 -4.467 RESID 144 (S): H 8.248 8.248 7.488 0.760 RESID 145 (P): HA 4.476 4.476 4.516 -0.040 RESID 145 (P): CA 60.083 60.083 62.666 -2.583 RESID 145 (P): CB 29.352 29.352 32.699 -3.347 RESID 146 (V): N 120.050 120.050 117.463 2.587 RESID 146 (V): HA 4.305 4.305 4.140 0.165 RESID 146 (V): CA 58.265 58.265 62.873 -4.608 RESID 146 (V): CB 30.081 30.081 32.890 -2.809 RESID 146 (V): H 8.218 8.218 8.493 -0.275 RESID 147 (V): N 117.271 117.271 111.439 5.832 RESID 147 (V): HA 5.691 5.691 5.175 0.516 RESID 147 (V): CA 55.388 55.388 59.157 -3.769 RESID 147 (V): CB 32.761 32.761 34.715 -1.954 RESID 147 (V): H 9.077 9.077 7.460 1.617 RESID 148 (T): N 107.103 107.103 116.649 -9.546 RESID 148 (T): HA 4.906 4.906 4.653 0.253 RESID 148 (T): CA 58.020 58.020 60.783 -2.763 RESID 148 (T): CB 67.765 67.765 69.727 -1.962 RESID 148 (T): H 8.442 8.442 8.244 0.198 RESID 149 (R): N 120.370 120.370 129.298 -8.928 RESID 149 (R): HA 5.631 5.631 5.065 0.566 RESID 149 (R): CA 51.979 51.979 55.958 -3.979 RESID 149 (R): CB 33.261 33.261 31.876 1.385 RESID 149 (R): H 7.623 7.623 8.318 -0.695 RESID 150 (S): N 113.789 113.789 118.726 -4.937 RESID 150 (S): HA 4.790 4.790 4.755 0.035 RESID 150 (S): CA 54.647 54.647 57.484 -2.837 RESID 150 (S): CB 63.412 63.412 67.337 -3.925 RESID 150 (S): H 8.709 8.709 8.955 -0.246 RESID 151 (C): N 120.824 120.824 122.278 -1.454 RESID 151 (C): HA 5.141 5.141 4.434 0.707 RESID 151 (C): CA 55.095 55.095 60.045 -4.950 RESID 151 (C): CB 42.021 42.021 27.508 14.513 RESID 151 (C): H 8.473 8.473 8.818 -0.345 RESID 152 (S): N 115.253 115.253 116.774 -1.521 RESID 152 (S): HA 4.834 4.834 4.740 0.094 RESID 152 (S): CA 54.771 54.771 56.821 -2.050 RESID 152 (S): CB 62.761 62.761 65.232 -2.471 RESID 152 (S): H 9.052 9.052 8.674 0.378 RESID 153 (S): N 120.787 120.787 117.177 3.610 RESID 153 (S): HA 4.930 4.930 4.699 0.231 RESID 153 (S): CA 55.479 55.479 57.820 -2.341 RESID 153 (S): CB 61.137 61.137 63.564 -2.427 RESID 153 (S): H 8.783 8.783 8.709 0.074 RESID 154 (S): N 117.808 117.808 116.149 1.659 RESID 154 (S): HA 4.555 4.555 4.754 -0.199 RESID 154 (S): CA 54.084 54.084 57.980 -3.896 RESID 154 (S): CB 60.141 60.141 64.127 -3.986 RESID 154 (S): H 8.300 8.300 7.641 0.659 RESID 155 (C): N 125.978 125.978 125.035 0.943 RESID 155 (C): HA 4.372 4.372 4.409 -0.037 RESID 155 (C): CA 55.638 55.638 59.815 -4.177 RESID 155 (C): CB 37.300 37.300 24.936 12.364 RESID 155 (C): H 8.668 8.668 8.777 -0.109 RESID 156 (V): N 129.527 129.527 127.791 1.736 RESID 156 (V): HA 4.165 4.165 4.256 -0.091 RESID 156 (V): CA 58.943 58.943 60.868 -1.925 RESID 156 (V): CB 30.381 30.381 35.555 -5.174 RESID 156 (V): H 8.239 8.239 8.007 0.232 RESID 157 (A): N 130.280 130.280 128.037 2.243 RESID 157 (A): HA 4.142 4.142 4.479 -0.337 RESID 157 (A): CA 49.047 49.047 52.574 -3.527 RESID 157 (A): CB 16.567 16.567 18.698 -2.131 RESID 157 (A): H 8.414 8.414 8.351 0.063 RESID 158 (T): N 115.127 115.127 115.493 -0.366 RESID 158 (T): HA 4.214 4.214 4.461 -0.247 RESID 158 (T): CA 59.207 59.207 61.951 -2.744 RESID 158 (T): CB 66.814 66.814 70.148 -3.334 RESID 158 (T): H 8.219 8.219 8.050 0.169 RESID 159 (D): N 125.274 125.274 127.578 -2.304 RESID 159 (D): HA 4.858 4.858 4.970 -0.112 RESID 159 (D): CA 49.315 49.315 51.438 -2.123 RESID 159 (D): CB 38.260 38.260 42.548 -4.288 RESID 159 (D): H 8.548 8.548 8.471 0.077 RESID 160 (P): HA 4.380 4.380 4.373 0.007 RESID 160 (P): CA 61.319 61.319 63.685 -2.366 RESID 160 (P): CB 29.002 29.002 32.128 -3.126 RESID 161 (D): N 116.981 116.981 119.771 -2.790 RESID 161 (D): HA 4.709 4.709 4.382 0.327 RESID 161 (D): CA 51.383 51.383 55.449 -4.066 RESID 161 (D): CB 37.609 37.609 40.397 -2.788 RESID 161 (D): H 8.402 8.402 7.729 0.673 RESID 162 (S): N 115.678 115.678 109.892 5.786 RESID 162 (S): HA 4.477 4.477 4.145 0.332 RESID 162 (S): CA 55.371 55.371 58.439 -3.068 RESID 162 (S): CB 60.763 60.763 62.524 -1.761 RESID 162 (S): H 7.865 7.865 8.540 -0.675 RESID 163 (I): N 122.425 122.425 118.544 3.881 RESID 163 (I): HA 4.190 4.190 4.045 0.145 RESID 163 (I): CA 58.539 58.539 62.461 -3.922 RESID 163 (I): CB 35.563 35.563 37.194 -1.631 RESID 163 (I): H 8.098 8.098 8.175 -0.077 RESID 164 (G): N 112.830 112.830 105.933 6.897 RESID 164 (G): CA 42.342 42.342 45.044 -2.703 RESID 164 (G): H 8.564 8.564 7.796 0.768 RESID 165 (A): N 123.606 123.606 120.098 3.508 RESID 165 (A): HA 4.318 4.318 4.036 0.282 RESID 165 (A): CA 49.188 49.188 52.695 -3.507 RESID 165 (A): CB 16.158 16.158 18.140 -1.982 RESID 165 (A): H 7.901 7.901 8.100 -0.199 RESID 166 (A): N 122.736 122.736 118.009 4.727 RESID 166 (A): HA 4.232 4.232 4.253 -0.021 RESID 166 (A): CA 49.778 49.778 52.161 -2.383 RESID 166 (A): CB 16.171 16.171 19.804 -3.633 RESID 166 (A): H 8.243 8.243 8.032 0.211 RESID 167 (H): N 114.237 114.237 119.133 -4.896 RESID 167 (H): HA 4.987 4.987 5.236 -0.249 RESID 167 (H): CA 51.148 51.148 55.347 -4.199 RESID 167 (H): CB 27.221 27.221 28.550 -1.329 RESID 167 (H): H 7.931 7.931 8.072 -0.141 RESID 168 (L): N 123.034 123.034 124.825 -1.791 RESID 168 (L): HA 4.480 4.480 4.504 -0.024 RESID 168 (L): CA 52.044 52.044 54.844 -2.800 RESID 168 (L): CB 40.719 40.719 43.080 -2.361 RESID 168 (L): H 8.371 8.371 8.004 0.367 RESID 169 (I): N 121.493 121.493 125.082 -3.589 RESID 169 (I): HA 4.907 4.907 4.861 0.046 RESID 169 (I): CA 56.856 56.856 59.003 -2.147 RESID 169 (I): CB 37.464 37.464 36.848 0.616 RESID 169 (I): H 8.097 8.097 8.644 -0.547 RESID 170 (F): N 125.500 125.500 128.105 -2.605 RESID 170 (F): HA 4.930 4.930 4.580 0.350 RESID 170 (F): CA 52.803 52.803 57.012 -4.209 RESID 170 (F): CB 38.773 38.773 38.843 -0.070 RESID 170 (F): H 9.246 9.246 8.827 0.419 RESID 171 (C): N 118.630 118.630 118.873 -0.243 RESID 171 (C): HA 5.361 5.361 5.477 -0.116 RESID 171 (C): CA 49.869 49.869 55.546 -5.677 RESID 171 (C): CB 42.371 42.371 29.988 12.383 RESID 171 (C): H 8.577 8.577 8.350 0.227 RESID 172 (C): N 118.255 118.255 116.130 2.125 RESID 172 (C): HA 4.459 4.459 4.729 -0.270 RESID 172 (C): CA 51.892 51.892 57.514 -5.622 RESID 172 (C): CB 41.131 41.131 29.248 11.883 RESID 172 (C): H 8.679 8.679 8.376 0.303 RESID 173 (F): N 119.428 119.428 118.263 1.165 RESID 173 (F): HA 5.148 5.148 5.062 0.086 RESID 173 (F): CA 55.243 55.243 57.706 -2.463 RESID 173 (F): CB 37.440 37.440 40.361 -2.921 RESID 173 (F): H 8.810 8.810 8.533 0.277 RESID 174 (R): N 119.247 119.247 121.038 -1.791 RESID 174 (R): HA 4.774 4.774 4.615 0.159 RESID 174 (R): CA 51.136 51.136 54.921 -3.785 RESID 174 (R): CB 31.229 31.229 33.505 -2.276 RESID 174 (R): H 7.450 7.450 7.861 -0.411 RESID 175 (D): N 119.844 119.844 123.388 -3.544 RESID 175 (D): HA 4.846 4.846 4.799 0.047 RESID 175 (D): CA 52.514 52.514 55.347 -2.833 RESID 175 (D): CB 38.535 38.535 40.386 -1.851 RESID 175 (D): H 8.290 8.290 8.615 -0.325 RESID 176 (L): N 114.448 114.448 118.748 -4.300 RESID 176 (L): HA 3.344 3.344 3.909 -0.565 RESID 176 (L): CA 52.139 52.139 55.218 -3.079 RESID 176 (L): CB 33.886 33.886 38.919 -5.033 RESID 176 (L): H 9.298 9.298 8.812 0.486 RESID 177 (C): N 112.101 112.101 115.214 -3.113 RESID 177 (C): HA 4.547 4.547 4.201 0.346 RESID 177 (C): CA 53.532 53.532 60.148 -6.616 RESID 177 (C): CB 41.582 41.582 27.071 14.511 RESID 177 (C): H 7.834 7.834 8.029 -0.195 RESID 178 (N): N 122.157 122.157 119.310 2.847 RESID 178 (N): HA 4.778 4.778 4.794 -0.016 RESID 178 (N): CA 49.564 49.564 52.448 -2.884 RESID 178 (N): CB 33.138 33.138 41.015 -7.877 RESID 178 (N): H 9.014 9.014 7.857 1.157 RESID 179 (S): N 109.444 109.444 115.452 -6.008 RESID 179 (S): HA 3.945 3.945 4.018 -0.073 RESID 179 (S): CA 55.092 55.092 59.180 -4.088 RESID 179 (S): CB 59.118 59.118 63.805 -4.687 RESID 179 (S): H 7.482 7.482 8.650 -1.168 RESID 180 (E): N 120.035 120.035 121.564 -1.529 RESID 180 (E): HA 4.359 4.359 4.221 0.138 RESID 180 (E): CA 52.226 52.226 56.394 -4.168 RESID 180 (E): CB 28.439 28.439 29.795 -1.356 RESID 180 (E): H 7.936 7.936 7.867 0.069 N HA C CA CB H RESID 102 (K): -5.670 0.053 ----- -3.753 -2.752 -0.646 RESID 103 (C): -4.022 0.189 ----- -9.154 8.131 -0.037 RESID 104 (Y): -1.776 0.524 ----- -2.908 -2.094 -0.689 RESID 105 (T): -5.087 -0.094 ----- -2.553 -0.679 1.140 RESID 106 (C): -14.964 0.028 ----- -2.923 14.285 0.007 RESID 107 (K): -1.738 0.248 ----- -4.053 -2.288 0.061 RESID 108 (E): 2.518 0.117 ----- -4.692 -4.784 -0.784 RESID 109 (P): ----- 0.098 ----- -3.707 -1.812 ----- RESID 110 (M): 0.609 -0.049 ----- -3.036 1.291 1.016 RESID 111 (T): -4.199 0.377 ----- -4.315 -2.469 0.264 RESID 112 (S): -2.262 -0.146 ----- -1.668 -3.918 0.401 RESID 113 (A): -8.987 -0.400 ----- -0.697 -5.275 0.311 RESID 114 (S): -4.463 0.219 ----- -2.413 -2.262 -0.792 RESID 115 (C): -1.799 0.541 ----- -4.745 16.265 -1.070 RESID 116 (R): -2.357 -0.156 ----- -3.414 -2.743 0.210 RESID 117 (T): 3.072 -0.320 ----- 0.678 -6.541 -0.108 RESID 118 (I): 4.236 0.271 ----- -1.604 -2.332 0.416 RESID 119 (T): 2.761 -0.166 ----- -2.581 -3.906 0.177 RESID 120 (R): 1.296 -0.385 ----- -2.356 -3.550 0.111 RESID 121 (C): 2.181 0.328 ----- -9.533 5.327 0.067 RESID 122 (K): -0.705 0.028 ----- -2.369 -4.723 0.235 RESID 123 (P): ----- -0.226 ----- -1.596 -3.340 ----- RESID 124 (E): -5.000 -0.007 ----- -2.877 -3.907 0.492 RESID 125 (D): 1.710 -0.196 ----- -1.589 -4.544 0.005 RESID 126 (T): -0.174 -0.034 ----- -3.377 -1.976 0.182 RESID 127 (A): 1.263 0.231 ----- -2.799 -0.071 0.820 RESID 128 (C): -4.125 0.756 ----- -9.242 4.258 0.451 RESID 129 (M): 5.502 0.686 ----- -3.184 -2.031 0.333 RESID 130 (T): 2.081 0.244 ----- -2.325 -3.201 0.332 RESID 131 (T): 0.711 -0.007 ----- -3.715 -3.135 0.982 RESID 132 (L): 0.528 0.020 ----- -1.660 -2.746 0.166 RESID 133 (V): 4.220 -0.652 ----- -0.518 -5.029 0.836 RESID 134 (T): -5.203 -0.055 ----- -2.235 -1.300 -0.736 RESID 135 (V): 4.620 0.180 ----- -4.653 -2.063 0.512 RESID 136 (E): 3.399 -0.058 ----- -3.237 -3.786 0.174 RESID 137 (A): 0.584 0.004 ----- -3.297 -2.066 -0.021 RESID 138 (E): 0.700 0.201 ----- -3.074 -3.304 0.689 RESID 139 (Y): 4.034 -0.418 ----- -3.229 -1.898 0.212 RESID 140 (P): ----- -1.097 ----- -4.458 -2.539 ----- RESID 141 (F): 6.977 -0.101 ----- -2.228 -6.195 0.710 RESID 142 (N): 0.200 -0.184 ----- -1.645 -4.909 0.869 RESID 143 (Q): -1.589 0.019 ----- -3.356 -2.739 -0.492 RESID 144 (S): 4.578 -0.070 ----- -2.233 -4.467 0.760 RESID 145 (P): ----- -0.040 ----- -2.583 -3.347 ----- RESID 146 (V): 2.587 0.165 ----- -4.608 -2.809 -0.275 RESID 147 (V): 5.832 0.516 ----- -3.769 -1.954 1.617 RESID 148 (T): -9.546 0.253 ----- -2.763 -1.962 0.198 RESID 149 (R): -8.928 0.566 ----- -3.979 1.385 -0.695 RESID 150 (S): -4.937 0.035 ----- -2.837 -3.925 -0.246 RESID 151 (C): -1.454 0.707 ----- -4.950 14.513 -0.345 RESID 152 (S): -1.521 0.094 ----- -2.050 -2.471 0.378 RESID 153 (S): 3.610 0.231 ----- -2.341 -2.427 0.074 RESID 154 (S): 1.659 -0.199 ----- -3.896 -3.986 0.659 RESID 155 (C): 0.943 -0.037 ----- -4.177 12.364 -0.109 RESID 156 (V): 1.736 -0.091 ----- -1.925 -5.174 0.232 RESID 157 (A): 2.243 -0.337 ----- -3.527 -2.131 0.063 RESID 158 (T): -0.366 -0.247 ----- -2.744 -3.334 0.169 RESID 159 (D): -2.304 -0.112 ----- -2.123 -4.288 0.077 RESID 160 (P): ----- 0.007 ----- -2.366 -3.126 ----- RESID 161 (D): -2.790 0.327 ----- -4.066 -2.788 0.673 RESID 162 (S): 5.786 0.332 ----- -3.068 -1.761 -0.675 RESID 163 (I): 3.881 0.145 ----- -3.922 -1.631 -0.077 RESID 164 (G): 6.897 ----- ----- -2.703 ----- 0.768 RESID 165 (A): 3.508 0.282 ----- -3.507 -1.982 -0.199 RESID 166 (A): 4.727 -0.021 ----- -2.383 -3.633 0.211 RESID 167 (H): -4.896 -0.249 ----- -4.199 -1.329 -0.141 RESID 168 (L): -1.791 -0.024 ----- -2.800 -2.361 0.367 RESID 169 (I): -3.589 0.046 ----- -2.147 0.616 -0.547 RESID 170 (F): -2.605 0.350 ----- -4.209 -0.070 0.419 RESID 171 (C): -0.243 -0.116 ----- -5.677 12.383 0.227 RESID 172 (C): 2.125 -0.270 ----- -5.622 11.883 0.303 RESID 173 (F): 1.165 0.086 ----- -2.463 -2.921 0.277 RESID 174 (R): -1.791 0.159 ----- -3.785 -2.276 -0.411 RESID 175 (D): -3.544 0.047 ----- -2.833 -1.851 -0.325 RESID 176 (L): -4.300 -0.565 ----- -3.079 -5.033 0.486 RESID 177 (C): -3.113 0.346 ----- -6.616 14.511 -0.195 RESID 178 (N): 2.847 -0.016 ----- -2.884 -7.877 1.157 RESID 179 (S): -6.008 -0.073 ----- -4.088 -4.687 -1.168 RESID 180 (E): -1.529 0.138 ----- -4.168 -1.356 0.069 DATA CS_STAT_INFO N RMS: 4.145 ppm Count: 75 Average Difference: 0.408 +/- 4.153 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 81 Average Difference: -0.039 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.713 ppm Count: 80 Average Difference: 3.325 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 5.287 ppm Count: 79 Average Difference: 1.053 +/- 5.215 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 75 Average Difference: -0.141 +/- 0.533 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 125.418 2.444 RESID 101 (L): HA 4.634 4.634 4.584 0.050 RESID 101 (L): CA 51.876 51.876 54.764 -2.888 RESID 101 (L): CB 42.021 42.021 42.420 -0.399 RESID 101 (L): H 8.754 8.754 8.662 0.092 RESID 102 (K): N 121.006 121.006 126.205 -5.199 RESID 102 (K): HA 5.261 5.261 5.105 0.156 RESID 102 (K): CA 51.592 51.592 55.256 -3.664 RESID 102 (K): CB 32.019 32.019 34.792 -2.773 RESID 102 (K): H 7.879 7.879 8.490 -0.611 RESID 103 (C): N 117.708 117.708 122.157 -4.449 RESID 103 (C): HA 4.946 4.946 4.773 0.173 RESID 103 (C): CA 48.998 48.998 58.639 -9.641 RESID 103 (C): CB 38.912 38.912 30.734 8.178 RESID 103 (C): H 8.427 8.427 8.769 -0.342 RESID 104 (Y): N 121.098 121.098 123.557 -2.459 RESID 104 (Y): HA 5.136 5.136 4.583 0.553 RESID 104 (Y): CA 55.542 55.542 58.125 -2.583 RESID 104 (Y): CB 34.783 34.783 36.947 -2.164 RESID 104 (Y): H 8.442 8.442 8.890 -0.448 RESID 105 (T): N 110.634 110.634 115.696 -5.062 RESID 105 (T): HA 4.624 4.624 4.826 -0.202 RESID 105 (T): CA 57.375 57.375 60.587 -3.212 RESID 105 (T): CB 70.082 70.082 70.841 -0.759 RESID 105 (T): H 9.312 9.312 8.079 1.233 RESID 106 (C): N 109.134 109.134 124.276 -15.142 RESID 106 (C): HA 4.842 4.842 4.723 0.119 RESID 106 (C): CA 54.234 54.234 56.973 -2.739 RESID 106 (C): CB 43.098 43.098 28.820 14.278 RESID 106 (C): H 8.260 8.260 8.571 -0.311 RESID 107 (K): N 120.821 120.821 121.795 -0.974 RESID 107 (K): HA 4.368 4.368 4.315 0.053 RESID 107 (K): CA 54.209 54.209 57.452 -3.243 RESID 107 (K): CB 30.567 30.567 32.675 -2.108 RESID 107 (K): H 8.624 8.624 8.778 -0.154 RESID 108 (E): N 118.533 118.533 118.305 0.228 RESID 108 (E): HA 4.728 4.728 4.724 0.004 RESID 108 (E): CA 49.712 49.712 53.931 -4.219 RESID 108 (E): CB 27.002 27.002 30.117 -3.115 RESID 108 (E): H 7.627 7.627 7.980 -0.353 RESID 109 (P): HA 4.557 4.557 4.439 0.118 RESID 109 (P): CA 59.633 59.633 64.191 -4.558 RESID 109 (P): CB 28.572 28.572 32.199 -3.627 RESID 110 (M): N 122.942 122.942 116.067 6.875 RESID 110 (M): HA 4.827 4.827 4.494 0.333 RESID 110 (M): CA 51.502 51.502 57.041 -5.538 RESID 110 (M): CB 34.636 34.636 33.532 1.104 RESID 110 (M): H 9.017 9.017 7.855 1.162 RESID 111 (T): N 110.520 110.520 113.409 -2.889 RESID 111 (T): HA 4.540 4.540 4.199 0.341 RESID 111 (T): CA 59.003 59.003 63.248 -4.245 RESID 111 (T): CB 66.636 66.636 69.525 -2.889 RESID 111 (T): H 8.300 8.300 7.447 0.853 RESID 112 (S): N 115.512 115.512 122.238 -6.726 RESID 112 (S): HA 3.884 3.884 4.269 -0.385 RESID 112 (S): CA 57.909 57.909 60.101 -2.192 RESID 112 (S): CB 59.416 59.416 62.956 -3.540 RESID 112 (S): H 8.800 8.800 8.752 0.048 RESID 113 (A): N 118.939 118.939 124.633 -5.694 RESID 113 (A): HA 4.011 4.011 4.227 -0.216 RESID 113 (A): CA 51.061 51.061 54.045 -2.984 RESID 113 (A): CB 15.544 15.544 18.992 -3.448 RESID 113 (A): H 8.331 8.331 7.808 0.523 RESID 114 (S): N 110.843 110.843 110.655 0.188 RESID 114 (S): HA 4.515 4.515 4.549 -0.034 RESID 114 (S): CA 55.891 55.891 57.472 -1.581 RESID 114 (S): CB 61.376 61.376 64.519 -3.143 RESID 114 (S): H 7.561 7.561 8.033 -0.472 RESID 115 (C): N 124.537 124.537 122.558 1.979 RESID 115 (C): HA 5.081 5.081 4.669 0.412 RESID 115 (C): CA 53.227 53.227 59.347 -6.120 RESID 115 (C): CB 41.064 41.064 26.038 15.027 RESID 115 (C): H 7.576 7.576 8.707 -1.131 RESID 116 (R): N 121.872 121.872 125.775 -3.903 RESID 116 (R): HA 4.495 4.495 4.649 -0.154 RESID 116 (R): CA 51.903 51.903 55.946 -4.043 RESID 116 (R): CB 28.608 28.608 32.281 -3.673 RESID 116 (R): H 7.869 7.869 8.447 -0.578 RESID 117 (T): N 119.541 119.541 117.024 2.517 RESID 117 (T): HA 4.311 4.311 4.623 -0.312 RESID 117 (T): CA 61.472 61.472 60.967 0.505 RESID 117 (T): CB 65.543 65.543 71.864 -6.321 RESID 117 (T): H 8.309 8.309 8.421 -0.112 RESID 118 (I): N 129.953 129.953 126.190 3.763 RESID 118 (I): HA 3.924 3.924 3.634 0.290 RESID 118 (I): CA 60.351 60.351 61.963 -1.612 RESID 118 (I): CB 34.735 34.735 37.264 -2.529 RESID 118 (I): H 8.949 8.949 8.536 0.413 RESID 119 (T): N 126.753 126.753 123.596 3.157 RESID 119 (T): HA 4.475 4.475 4.635 -0.160 RESID 119 (T): CA 58.200 58.200 60.417 -2.217 RESID 119 (T): CB 67.794 67.794 71.649 -3.855 RESID 119 (T): H 8.711 8.711 8.530 0.181 RESID 120 (R): N 126.298 126.298 125.056 1.242 RESID 120 (R): HA 4.293 4.293 4.518 -0.225 RESID 120 (R): CA 53.380 53.380 55.761 -2.381 RESID 120 (R): CB 26.640 26.640 30.212 -3.571 RESID 120 (R): H 8.549 8.549 8.538 0.011 RESID 121 (C): N 125.959 125.959 123.248 2.711 RESID 121 (C): HA 4.774 4.774 4.445 0.329 RESID 121 (C): CA 48.887 48.887 58.331 -9.444 RESID 121 (C): CB 33.669 33.669 28.579 5.090 RESID 121 (C): H 8.747 8.747 8.810 -0.063 RESID 122 (K): N 119.892 119.892 120.402 -0.510 RESID 122 (K): HA 4.489 4.489 4.496 -0.007 RESID 122 (K): CA 52.781 52.781 54.089 -1.308 RESID 122 (K): CB 27.458 27.458 31.430 -3.972 RESID 122 (K): H 8.576 8.576 8.331 0.245 RESID 123 (P): HA 4.249 4.249 4.299 -0.050 RESID 123 (P): CA 63.009 63.009 65.052 -2.043 RESID 123 (P): CB 28.688 28.688 31.743 -3.055 RESID 124 (E): N 112.877 112.877 118.506 -5.629 RESID 124 (E): HA 4.222 4.222 4.165 0.057 RESID 124 (E): CA 54.020 54.020 56.625 -2.605 RESID 124 (E): CB 25.773 25.773 28.905 -3.132 RESID 124 (E): H 8.892 8.892 8.474 0.418 RESID 125 (D): N 120.983 120.983 120.267 0.716 RESID 125 (D): HA 4.514 4.514 4.745 -0.231 RESID 125 (D): CA 53.162 53.162 54.610 -1.448 RESID 125 (D): CB 37.075 37.075 41.820 -4.745 RESID 125 (D): H 7.675 7.675 7.700 -0.025 RESID 126 (T): N 110.714 110.714 109.374 1.340 RESID 126 (T): HA 4.445 4.445 4.506 -0.061 RESID 126 (T): CA 57.795 57.795 61.161 -3.366 RESID 126 (T): CB 68.080 68.080 70.072 -1.992 RESID 126 (T): H 8.139 8.139 7.947 0.192 RESID 127 (A): N 123.060 123.060 122.500 0.560 RESID 127 (A): HA 4.969 4.969 4.748 0.221 RESID 127 (A): CA 47.826 47.826 50.887 -3.061 RESID 127 (A): CB 21.011 21.011 21.332 -0.321 RESID 127 (A): H 8.408 8.408 7.605 0.803 RESID 128 (C): N 115.816 115.816 119.484 -3.668 RESID 128 (C): HA 5.405 5.405 4.618 0.787 RESID 128 (C): CA 49.138 49.138 58.712 -9.574 RESID 128 (C): CB 33.728 33.728 29.443 4.285 RESID 128 (C): H 8.764 8.764 8.337 0.427 RESID 129 (M): N 126.078 126.078 120.975 5.103 RESID 129 (M): HA 5.485 5.485 5.270 0.215 RESID 129 (M): CA 51.630 51.630 54.446 -2.816 RESID 129 (M): CB 35.308 35.308 37.465 -2.157 RESID 129 (M): H 9.366 9.366 9.169 0.197 RESID 130 (T): N 123.706 123.706 121.447 2.259 RESID 130 (T): HA 5.177 5.177 4.832 0.345 RESID 130 (T): CA 59.260 59.260 61.419 -2.159 RESID 130 (T): CB 68.549 68.549 71.553 -3.004 RESID 130 (T): H 8.903 8.903 9.195 -0.292 RESID 131 (T): N 123.644 123.644 122.886 0.758 RESID 131 (T): HA 5.110 5.110 4.771 0.339 RESID 131 (T): CA 58.370 58.370 62.466 -4.096 RESID 131 (T): CB 66.519 66.519 69.128 -2.609 RESID 131 (T): H 9.284 9.284 8.437 0.847 RESID 132 (L): N 128.357 128.357 129.012 -0.655 RESID 132 (L): HA 4.783 4.783 4.738 0.045 RESID 132 (L): CA 51.904 51.904 53.245 -1.341 RESID 132 (L): CB 40.772 40.772 43.937 -3.165 RESID 132 (L): H 9.113 9.113 8.396 0.717 RESID 133 (V): N 126.345 126.345 122.158 4.187 RESID 133 (V): HA 4.117 4.117 4.379 -0.262 RESID 133 (V): CA 59.945 59.945 61.357 -1.412 RESID 133 (V): CB 29.536 29.536 31.338 -1.802 RESID 133 (V): H 8.634 8.634 7.841 0.793 RESID 134 (T): N 116.526 116.526 118.783 -2.257 RESID 134 (T): HA 4.470 4.470 4.122 0.348 RESID 134 (T): CA 58.365 58.365 63.258 -4.893 RESID 134 (T): CB 66.576 66.576 68.720 -2.144 RESID 134 (T): H 7.962 7.962 7.938 0.024 RESID 135 (V): N 121.426 121.426 118.746 2.680 RESID 135 (V): HA 4.285 4.285 3.890 0.395 RESID 135 (V): CA 58.622 58.622 62.290 -3.668 RESID 135 (V): CB 30.236 30.236 32.363 -2.127 RESID 135 (V): H 8.161 8.161 7.203 0.958 RESID 136 (E): N 123.625 123.625 123.574 0.051 RESID 136 (E): HA 4.347 4.347 4.065 0.282 RESID 136 (E): CA 53.312 53.312 57.778 -4.466 RESID 136 (E): CB 26.839 26.839 29.711 -2.872 RESID 136 (E): H 8.417 8.417 8.557 -0.140 RESID 137 (A): N 125.048 125.048 127.984 -2.936 RESID 137 (A): HA 4.443 4.443 4.627 -0.184 RESID 137 (A): CA 49.144 49.144 51.950 -2.806 RESID 137 (A): CB 16.981 16.981 19.484 -2.503 RESID 137 (A): H 8.310 8.310 8.294 0.016 RESID 138 (E): N 118.662 118.662 122.269 -3.607 RESID 138 (E): HA 4.449 4.449 4.814 -0.365 RESID 138 (E): CA 52.265 52.265 54.616 -2.351 RESID 138 (E): CB 28.150 28.150 31.505 -3.355 RESID 138 (E): H 8.108 8.108 8.557 -0.449 RESID 139 (Y): N 123.909 123.909 120.539 3.370 RESID 139 (Y): HA 4.102 4.102 4.584 -0.482 RESID 139 (Y): CA 53.598 53.598 57.932 -4.334 RESID 139 (Y): CB 36.271 36.271 38.054 -1.783 RESID 139 (Y): H 8.372 8.372 9.020 -0.648 RESID 140 (P): HA 3.394 3.394 4.454 -1.060 RESID 140 (P): CA 60.263 60.263 65.018 -4.755 RESID 140 (P): CB 29.852 29.852 32.429 -2.577 RESID 141 (F): N 123.353 123.353 115.598 7.755 RESID 141 (F): HA 4.536 4.536 4.549 -0.013 RESID 141 (F): CA 55.133 55.133 55.735 -0.602 RESID 141 (F): CB 35.108 35.108 39.408 -4.300 RESID 141 (F): H 8.304 8.304 7.411 0.893 RESID 142 (N): N 118.075 118.075 118.162 -0.087 RESID 142 (N): HA 4.660 4.660 4.770 -0.110 RESID 142 (N): CA 50.245 50.245 52.228 -1.983 RESID 142 (N): CB 35.363 35.363 41.349 -5.986 RESID 142 (N): H 8.285 8.285 8.555 -0.270 RESID 143 (Q): N 119.628 119.628 119.256 0.372 RESID 143 (Q): HA 4.380 4.380 4.212 0.168 RESID 143 (Q): CA 52.792 52.792 57.051 -4.259 RESID 143 (Q): CB 26.579 26.579 28.917 -2.338 RESID 143 (Q): H 8.156 8.156 8.516 -0.360 RESID 144 (S): N 117.221 117.221 114.114 3.107 RESID 144 (S): HA 4.830 4.830 4.825 0.005 RESID 144 (S): CA 53.218 53.218 55.396 -2.178 RESID 144 (S): CB 60.633 60.633 64.237 -3.604 RESID 144 (S): H 8.248 8.248 7.775 0.473 RESID 145 (P): HA 4.476 4.476 4.373 0.103 RESID 145 (P): CA 60.083 60.083 62.606 -2.523 RESID 145 (P): CB 29.352 29.352 32.442 -3.090 RESID 146 (V): N 120.050 120.050 117.021 3.029 RESID 146 (V): HA 4.305 4.305 4.106 0.199 RESID 146 (V): CA 58.265 58.265 62.878 -4.613 RESID 146 (V): CB 30.081 30.081 32.577 -2.496 RESID 146 (V): H 8.218 8.218 8.660 -0.442 RESID 147 (V): N 117.271 117.271 111.471 5.800 RESID 147 (V): HA 5.691 5.691 5.051 0.640 RESID 147 (V): CA 55.388 55.388 60.143 -4.755 RESID 147 (V): CB 32.761 32.761 35.792 -3.031 RESID 147 (V): H 9.077 9.077 7.543 1.534 RESID 148 (T): N 107.103 107.103 115.930 -8.827 RESID 148 (T): HA 4.906 4.906 4.636 0.270 RESID 148 (T): CA 58.020 58.020 61.357 -3.337 RESID 148 (T): CB 67.765 67.765 69.770 -2.005 RESID 148 (T): H 8.442 8.442 8.275 0.167 RESID 149 (R): N 120.370 120.370 129.534 -9.164 RESID 149 (R): HA 5.631 5.631 5.006 0.625 RESID 149 (R): CA 51.979 51.979 55.729 -3.750 RESID 149 (R): CB 33.261 33.261 31.922 1.339 RESID 149 (R): H 7.623 7.623 8.310 -0.687 RESID 150 (S): N 113.789 113.789 119.488 -5.699 RESID 150 (S): HA 4.790 4.790 4.827 -0.037 RESID 150 (S): CA 54.647 54.647 56.775 -2.128 RESID 150 (S): CB 63.412 63.412 66.456 -3.044 RESID 150 (S): H 8.709 8.709 8.667 0.042 RESID 151 (C): N 120.824 120.824 119.878 0.946 RESID 151 (C): HA 5.141 5.141 4.453 0.688 RESID 151 (C): CA 55.095 55.095 59.466 -4.371 RESID 151 (C): CB 42.021 42.021 26.982 15.039 RESID 151 (C): H 8.473 8.473 8.681 -0.208 RESID 152 (S): N 115.253 115.253 116.486 -1.233 RESID 152 (S): HA 4.834 4.834 4.775 0.059 RESID 152 (S): CA 54.771 54.771 56.460 -1.689 RESID 152 (S): CB 62.761 62.761 64.852 -2.091 RESID 152 (S): H 9.052 9.052 8.760 0.292 RESID 153 (S): N 120.787 120.787 116.141 4.646 RESID 153 (S): HA 4.930 4.930 4.718 0.212 RESID 153 (S): CA 55.479 55.479 57.909 -2.430 RESID 153 (S): CB 61.137 61.137 63.494 -2.357 RESID 153 (S): H 8.783 8.783 8.734 0.049 RESID 154 (S): N 117.808 117.808 115.946 1.862 RESID 154 (S): HA 4.555 4.555 4.739 -0.184 RESID 154 (S): CA 54.084 54.084 57.886 -3.802 RESID 154 (S): CB 60.141 60.141 63.775 -3.634 RESID 154 (S): H 8.300 8.300 7.634 0.666 RESID 155 (C): N 125.978 125.978 124.689 1.289 RESID 155 (C): HA 4.372 4.372 4.352 0.020 RESID 155 (C): CA 55.638 55.638 59.431 -3.793 RESID 155 (C): CB 37.300 37.300 25.484 11.816 RESID 155 (C): H 8.668 8.668 8.658 0.010 RESID 156 (V): N 129.527 129.527 128.625 0.902 RESID 156 (V): HA 4.165 4.165 4.234 -0.069 RESID 156 (V): CA 58.943 58.943 62.061 -3.118 RESID 156 (V): CB 30.381 30.381 35.008 -4.627 RESID 156 (V): H 8.239 8.239 8.230 0.009 RESID 157 (A): N 130.280 130.280 130.075 0.205 RESID 157 (A): HA 4.142 4.142 4.684 -0.542 RESID 157 (A): CA 49.047 49.047 51.544 -2.497 RESID 157 (A): CB 16.567 16.567 19.214 -2.647 RESID 157 (A): H 8.414 8.414 8.439 -0.025 RESID 158 (T): N 115.127 115.127 114.227 0.900 RESID 158 (T): HA 4.214 4.214 4.451 -0.237 RESID 158 (T): CA 59.207 59.207 61.130 -1.923 RESID 158 (T): CB 66.814 66.814 70.582 -3.768 RESID 158 (T): H 8.219 8.219 8.088 0.131 RESID 159 (D): N 125.274 125.274 120.661 4.613 RESID 159 (D): HA 4.858 4.858 5.073 -0.215 RESID 159 (D): CA 49.315 49.315 51.603 -2.288 RESID 159 (D): CB 38.260 38.260 42.152 -3.892 RESID 159 (D): H 8.548 8.548 8.421 0.127 RESID 160 (P): HA 4.380 4.380 4.340 0.040 RESID 160 (P): CA 61.319 61.319 64.097 -2.778 RESID 160 (P): CB 29.002 29.002 31.947 -2.945 RESID 161 (D): N 116.981 116.981 117.304 -0.323 RESID 161 (D): HA 4.709 4.709 4.427 0.282 RESID 161 (D): CA 51.383 51.383 54.101 -2.718 RESID 161 (D): CB 37.609 37.609 40.825 -3.216 RESID 161 (D): H 8.402 8.402 7.978 0.424 RESID 162 (S): N 115.678 115.678 113.338 2.340 RESID 162 (S): HA 4.477 4.477 4.150 0.327 RESID 162 (S): CA 55.371 55.371 59.273 -3.902 RESID 162 (S): CB 60.763 60.763 62.081 -1.318 RESID 162 (S): H 7.865 7.865 8.133 -0.268 RESID 163 (I): N 122.425 122.425 120.189 2.236 RESID 163 (I): HA 4.190 4.190 4.019 0.171 RESID 163 (I): CA 58.539 58.539 62.816 -4.277 RESID 163 (I): CB 35.563 35.563 38.528 -2.965 RESID 163 (I): H 8.098 8.098 8.607 -0.509 RESID 164 (G): N 112.830 112.830 105.674 7.156 RESID 164 (G): CA 42.342 42.342 44.900 -2.558 RESID 164 (G): H 8.564 8.564 7.716 0.848 RESID 165 (A): N 123.606 123.606 120.061 3.545 RESID 165 (A): HA 4.318 4.318 4.061 0.257 RESID 165 (A): CA 49.188 49.188 52.904 -3.716 RESID 165 (A): CB 16.158 16.158 17.811 -1.653 RESID 165 (A): H 7.901 7.901 7.992 -0.091 RESID 166 (A): N 122.736 122.736 118.692 4.044 RESID 166 (A): HA 4.232 4.232 4.278 -0.046 RESID 166 (A): CA 49.778 49.778 52.146 -2.368 RESID 166 (A): CB 16.171 16.171 19.353 -3.182 RESID 166 (A): H 8.243 8.243 8.275 -0.032 RESID 167 (H): N 114.237 114.237 116.075 -1.838 RESID 167 (H): HA 4.987 4.987 5.059 -0.072 RESID 167 (H): CA 51.148 51.148 55.188 -4.040 RESID 167 (H): CB 27.221 27.221 30.110 -2.889 RESID 167 (H): H 7.931 7.931 7.908 0.023 RESID 168 (L): N 123.034 123.034 122.157 0.877 RESID 168 (L): HA 4.480 4.480 4.456 0.024 RESID 168 (L): CA 52.044 52.044 54.577 -2.533 RESID 168 (L): CB 40.719 40.719 43.470 -2.751 RESID 168 (L): H 8.371 8.371 7.892 0.479 RESID 169 (I): N 121.493 121.493 120.315 1.178 RESID 169 (I): HA 4.907 4.907 4.837 0.070 RESID 169 (I): CA 56.856 56.856 60.636 -3.780 RESID 169 (I): CB 37.464 37.464 39.130 -1.666 RESID 169 (I): H 8.097 8.097 8.284 -0.187 RESID 170 (F): N 125.500 125.500 126.944 -1.444 RESID 170 (F): HA 4.930 4.930 4.719 0.211 RESID 170 (F): CA 52.803 52.803 58.554 -5.752 RESID 170 (F): CB 38.773 38.773 41.651 -2.877 RESID 170 (F): H 9.246 9.246 8.233 1.013 RESID 171 (C): N 118.630 118.630 116.168 2.462 RESID 171 (C): HA 5.361 5.361 5.546 -0.185 RESID 171 (C): CA 49.869 49.869 56.252 -6.383 RESID 171 (C): CB 42.371 42.371 30.205 12.166 RESID 171 (C): H 8.577 8.577 8.283 0.294 RESID 172 (C): N 118.255 118.255 115.815 2.440 RESID 172 (C): HA 4.459 4.459 4.777 -0.319 RESID 172 (C): CA 51.892 51.892 57.571 -5.678 RESID 172 (C): CB 41.131 41.131 29.284 11.847 RESID 172 (C): H 8.679 8.679 8.443 0.236 RESID 173 (F): N 119.428 119.428 118.224 1.204 RESID 173 (F): HA 5.148 5.148 5.101 0.047 RESID 173 (F): CA 55.243 55.243 57.783 -2.540 RESID 173 (F): CB 37.440 37.440 40.142 -2.702 RESID 173 (F): H 8.810 8.810 8.584 0.226 RESID 174 (R): N 119.247 119.247 120.621 -1.374 RESID 174 (R): HA 4.774 4.774 4.588 0.186 RESID 174 (R): CA 51.136 51.136 54.867 -3.731 RESID 174 (R): CB 31.229 31.229 33.230 -2.001 RESID 174 (R): H 7.450 7.450 7.862 -0.412 RESID 175 (D): N 119.844 119.844 123.769 -3.925 RESID 175 (D): HA 4.846 4.846 4.801 0.045 RESID 175 (D): CA 52.514 52.514 55.340 -2.826 RESID 175 (D): CB 38.535 38.535 40.610 -2.075 RESID 175 (D): H 8.290 8.290 8.653 -0.363 RESID 176 (L): N 114.448 114.448 118.943 -4.495 RESID 176 (L): HA 3.344 3.344 3.856 -0.512 RESID 176 (L): CA 52.139 52.139 55.272 -3.133 RESID 176 (L): CB 33.886 33.886 39.043 -5.157 RESID 176 (L): H 9.298 9.298 8.874 0.424 RESID 177 (C): N 112.101 112.101 115.110 -3.009 RESID 177 (C): HA 4.547 4.547 4.234 0.313 RESID 177 (C): CA 53.532 53.532 60.203 -6.671 RESID 177 (C): CB 41.582 41.582 27.174 14.408 RESID 177 (C): H 7.834 7.834 8.142 -0.308 RESID 178 (N): N 122.157 122.157 116.134 6.023 RESID 178 (N): HA 4.778 4.778 4.736 0.042 RESID 178 (N): CA 49.564 49.564 52.361 -2.797 RESID 178 (N): CB 33.138 33.138 40.011 -6.873 RESID 178 (N): H 9.014 9.014 7.839 1.175 RESID 179 (S): N 109.444 109.444 114.272 -4.828 RESID 179 (S): HA 3.945 3.945 3.679 0.266 RESID 179 (S): CA 55.092 55.092 57.557 -2.465 RESID 179 (S): CB 59.118 59.118 63.171 -4.053 RESID 179 (S): H 7.482 7.482 8.568 -1.086 RESID 180 (E): N 120.035 120.035 120.272 -0.237 RESID 180 (E): HA 4.359 4.359 4.182 0.177 RESID 180 (E): CA 52.226 52.226 56.238 -4.012 RESID 180 (E): CB 28.439 28.439 30.053 -1.614 RESID 180 (E): H 7.936 7.936 7.736 0.200 N HA C CA CB H RESID 102 (K): -5.199 0.156 ----- -3.664 -2.773 -0.611 RESID 103 (C): -4.449 0.173 ----- -9.641 8.178 -0.342 RESID 104 (Y): -2.459 0.553 ----- -2.583 -2.164 -0.448 RESID 105 (T): -5.062 -0.202 ----- -3.212 -0.759 1.233 RESID 106 (C): -15.142 0.119 ----- -2.739 14.278 -0.311 RESID 107 (K): -0.974 0.053 ----- -3.243 -2.108 -0.154 RESID 108 (E): 0.228 0.004 ----- -4.219 -3.115 -0.353 RESID 109 (P): ----- 0.118 ----- -4.558 -3.627 ----- RESID 110 (M): 6.875 0.333 ----- -5.538 1.104 1.162 RESID 111 (T): -2.889 0.341 ----- -4.245 -2.889 0.853 RESID 112 (S): -6.726 -0.385 ----- -2.192 -3.540 0.048 RESID 113 (A): -5.694 -0.216 ----- -2.984 -3.448 0.523 RESID 114 (S): 0.188 -0.034 ----- -1.581 -3.143 -0.472 RESID 115 (C): 1.979 0.412 ----- -6.120 15.027 -1.131 RESID 116 (R): -3.903 -0.154 ----- -4.043 -3.673 -0.578 RESID 117 (T): 2.517 -0.312 ----- 0.505 -6.321 -0.112 RESID 118 (I): 3.763 0.290 ----- -1.612 -2.529 0.413 RESID 119 (T): 3.157 -0.160 ----- -2.217 -3.855 0.181 RESID 120 (R): 1.242 -0.225 ----- -2.381 -3.571 0.011 RESID 121 (C): 2.711 0.329 ----- -9.444 5.090 -0.063 RESID 122 (K): -0.510 -0.007 ----- -1.308 -3.972 0.245 RESID 123 (P): ----- -0.050 ----- -2.043 -3.055 ----- RESID 124 (E): -5.629 0.057 ----- -2.605 -3.132 0.418 RESID 125 (D): 0.716 -0.231 ----- -1.448 -4.745 -0.025 RESID 126 (T): 1.340 -0.061 ----- -3.366 -1.992 0.192 RESID 127 (A): 0.560 0.221 ----- -3.061 -0.321 0.803 RESID 128 (C): -3.668 0.787 ----- -9.574 4.285 0.427 RESID 129 (M): 5.103 0.215 ----- -2.816 -2.157 0.197 RESID 130 (T): 2.259 0.345 ----- -2.159 -3.004 -0.292 RESID 131 (T): 0.758 0.339 ----- -4.096 -2.609 0.847 RESID 132 (L): -0.655 0.045 ----- -1.341 -3.165 0.717 RESID 133 (V): 4.187 -0.262 ----- -1.412 -1.802 0.793 RESID 134 (T): -2.257 0.348 ----- -4.893 -2.144 0.024 RESID 135 (V): 2.680 0.395 ----- -3.668 -2.127 0.958 RESID 136 (E): 0.051 0.282 ----- -4.466 -2.872 -0.140 RESID 137 (A): -2.936 -0.184 ----- -2.806 -2.503 0.016 RESID 138 (E): -3.607 -0.365 ----- -2.351 -3.355 -0.449 RESID 139 (Y): 3.370 -0.482 ----- -4.334 -1.783 -0.648 RESID 140 (P): ----- -1.060 ----- -4.755 -2.577 ----- RESID 141 (F): 7.755 -0.013 ----- -0.602 -4.300 0.893 RESID 142 (N): -0.087 -0.110 ----- -1.983 -5.986 -0.270 RESID 143 (Q): 0.372 0.168 ----- -4.259 -2.338 -0.360 RESID 144 (S): 3.107 0.005 ----- -2.178 -3.604 0.473 RESID 145 (P): ----- 0.103 ----- -2.523 -3.090 ----- RESID 146 (V): 3.029 0.199 ----- -4.613 -2.496 -0.442 RESID 147 (V): 5.800 0.640 ----- -4.755 -3.031 1.534 RESID 148 (T): -8.827 0.270 ----- -3.337 -2.005 0.167 RESID 149 (R): -9.164 0.625 ----- -3.750 1.339 -0.687 RESID 150 (S): -5.699 -0.037 ----- -2.128 -3.044 0.042 RESID 151 (C): 0.946 0.688 ----- -4.371 15.039 -0.208 RESID 152 (S): -1.233 0.059 ----- -1.689 -2.091 0.292 RESID 153 (S): 4.646 0.212 ----- -2.430 -2.357 0.049 RESID 154 (S): 1.862 -0.184 ----- -3.802 -3.634 0.666 RESID 155 (C): 1.289 0.020 ----- -3.793 11.816 0.010 RESID 156 (V): 0.902 -0.069 ----- -3.118 -4.627 0.009 RESID 157 (A): 0.205 -0.542 ----- -2.497 -2.647 -0.025 RESID 158 (T): 0.900 -0.237 ----- -1.923 -3.768 0.131 RESID 159 (D): 4.613 -0.215 ----- -2.288 -3.892 0.127 RESID 160 (P): ----- 0.040 ----- -2.778 -2.945 ----- RESID 161 (D): -0.323 0.282 ----- -2.718 -3.216 0.424 RESID 162 (S): 2.340 0.327 ----- -3.902 -1.318 -0.268 RESID 163 (I): 2.236 0.171 ----- -4.277 -2.965 -0.509 RESID 164 (G): 7.156 ----- ----- -2.558 ----- 0.848 RESID 165 (A): 3.545 0.257 ----- -3.716 -1.653 -0.091 RESID 166 (A): 4.044 -0.046 ----- -2.368 -3.182 -0.032 RESID 167 (H): -1.838 -0.072 ----- -4.040 -2.889 0.023 RESID 168 (L): 0.877 0.024 ----- -2.533 -2.751 0.479 RESID 169 (I): 1.178 0.070 ----- -3.780 -1.666 -0.187 RESID 170 (F): -1.444 0.211 ----- -5.752 -2.877 1.013 RESID 171 (C): 2.462 -0.185 ----- -6.383 12.166 0.294 RESID 172 (C): 2.440 -0.319 ----- -5.678 11.847 0.236 RESID 173 (F): 1.204 0.047 ----- -2.540 -2.702 0.226 RESID 174 (R): -1.374 0.186 ----- -3.731 -2.001 -0.412 RESID 175 (D): -3.925 0.045 ----- -2.826 -2.075 -0.363 RESID 176 (L): -4.495 -0.512 ----- -3.133 -5.157 0.424 RESID 177 (C): -3.009 0.313 ----- -6.671 14.408 -0.308 RESID 178 (N): 6.023 0.042 ----- -2.797 -6.873 1.175 RESID 179 (S): -4.828 0.266 ----- -2.465 -4.053 -1.086 RESID 180 (E): -0.237 0.177 ----- -4.012 -1.614 0.200 DATA CS_STAT_INFO N RMS: 4.044 ppm Count: 75 Average Difference: 0.042 +/- 4.071 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 81 Average Difference: -0.058 +/- 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: 3.875 ppm Count: 80 Average Difference: 3.447 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 5.138 ppm Count: 79 Average Difference: 1.057 +/- 5.061 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 75 Average Difference: -0.114 +/- 0.537 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.783 3.079 RESID 101 (L): HA 4.634 4.634 4.629 0.005 RESID 101 (L): CA 51.876 51.876 54.621 -2.745 RESID 101 (L): CB 42.021 42.021 42.560 -0.539 RESID 101 (L): H 8.754 8.754 8.653 0.101 RESID 102 (K): N 121.006 121.006 126.681 -5.675 RESID 102 (K): HA 5.261 5.261 5.283 -0.022 RESID 102 (K): CA 51.592 51.592 55.269 -3.677 RESID 102 (K): CB 32.019 32.019 34.854 -2.835 RESID 102 (K): H 7.879 7.879 8.739 -0.860 RESID 103 (C): N 117.708 117.708 121.475 -3.767 RESID 103 (C): HA 4.946 4.946 4.685 0.261 RESID 103 (C): CA 48.998 48.998 57.874 -8.876 RESID 103 (C): CB 38.912 38.912 31.002 7.910 RESID 103 (C): H 8.427 8.427 8.430 -0.003 RESID 104 (Y): N 121.098 121.098 121.807 -0.709 RESID 104 (Y): HA 5.136 5.136 4.823 0.313 RESID 104 (Y): CA 55.542 55.542 58.108 -2.566 RESID 104 (Y): CB 34.783 34.783 36.395 -1.612 RESID 104 (Y): H 8.442 8.442 9.016 -0.574 RESID 105 (T): N 110.634 110.634 113.413 -2.779 RESID 105 (T): HA 4.624 4.624 4.942 -0.318 RESID 105 (T): CA 57.375 57.375 60.141 -2.766 RESID 105 (T): CB 70.082 70.082 70.043 0.039 RESID 105 (T): H 9.312 9.312 8.140 1.172 RESID 106 (C): N 109.134 109.134 125.745 -16.611 RESID 106 (C): HA 4.842 4.842 4.690 0.152 RESID 106 (C): CA 54.234 54.234 56.949 -2.715 RESID 106 (C): CB 43.098 43.098 29.637 13.461 RESID 106 (C): H 8.260 8.260 8.297 -0.037 RESID 107 (K): N 120.821 120.821 120.383 0.438 RESID 107 (K): HA 4.368 4.368 4.511 -0.143 RESID 107 (K): CA 54.209 54.209 56.701 -2.492 RESID 107 (K): CB 30.567 30.567 31.893 -1.326 RESID 107 (K): H 8.624 8.624 8.694 -0.070 RESID 108 (E): N 118.533 118.533 118.988 -0.455 RESID 108 (E): HA 4.728 4.728 4.718 0.010 RESID 108 (E): CA 49.712 49.712 54.169 -4.457 RESID 108 (E): CB 27.002 27.002 32.336 -5.334 RESID 108 (E): H 7.627 7.627 7.714 -0.087 RESID 109 (P): HA 4.557 4.557 4.543 0.014 RESID 109 (P): CA 59.633 59.633 62.663 -3.030 RESID 109 (P): CB 28.572 28.572 32.532 -3.960 RESID 110 (M): N 122.942 122.942 116.655 6.287 RESID 110 (M): HA 4.827 4.827 4.221 0.606 RESID 110 (M): CA 51.502 51.502 56.593 -5.091 RESID 110 (M): CB 34.636 34.636 31.982 2.654 RESID 110 (M): H 9.017 9.017 8.330 0.687 RESID 111 (T): N 110.520 110.520 109.635 0.885 RESID 111 (T): HA 4.540 4.540 4.134 0.406 RESID 111 (T): CA 59.003 59.003 62.346 -3.343 RESID 111 (T): CB 66.636 66.636 69.315 -2.679 RESID 111 (T): H 8.300 8.300 7.584 0.716 RESID 112 (S): N 115.512 115.512 118.257 -2.745 RESID 112 (S): HA 3.884 3.884 4.228 -0.344 RESID 112 (S): CA 57.909 57.909 59.611 -1.702 RESID 112 (S): CB 59.416 59.416 63.142 -3.726 RESID 112 (S): H 8.800 8.800 8.380 0.420 RESID 113 (A): N 118.939 118.939 127.075 -8.136 RESID 113 (A): HA 4.011 4.011 4.301 -0.290 RESID 113 (A): CA 51.061 51.061 51.638 -0.577 RESID 113 (A): CB 15.544 15.544 19.887 -4.343 RESID 113 (A): H 8.331 8.331 7.958 0.373 RESID 114 (S): N 110.843 110.843 117.088 -6.245 RESID 114 (S): HA 4.515 4.515 4.235 0.280 RESID 114 (S): CA 55.891 55.891 58.333 -2.442 RESID 114 (S): CB 61.376 61.376 63.825 -2.449 RESID 114 (S): H 7.561 7.561 8.276 -0.715 RESID 115 (C): N 124.537 124.537 126.387 -1.850 RESID 115 (C): HA 5.081 5.081 4.565 0.516 RESID 115 (C): CA 53.227 53.227 58.752 -5.525 RESID 115 (C): CB 41.064 41.064 26.689 14.375 RESID 115 (C): H 7.576 7.576 8.652 -1.076 RESID 116 (R): N 121.872 121.872 122.246 -0.374 RESID 116 (R): HA 4.495 4.495 4.472 0.023 RESID 116 (R): CA 51.903 51.903 55.620 -3.717 RESID 116 (R): CB 28.608 28.608 31.819 -3.211 RESID 116 (R): H 7.869 7.869 8.105 -0.236 RESID 117 (T): N 119.541 119.541 115.427 4.114 RESID 117 (T): HA 4.311 4.311 4.632 -0.321 RESID 117 (T): CA 61.472 61.472 61.472 -0.000 RESID 117 (T): CB 65.543 65.543 70.589 -5.046 RESID 117 (T): H 8.309 8.309 8.067 0.242 RESID 118 (I): N 129.953 129.953 128.544 1.409 RESID 118 (I): HA 3.924 3.924 3.900 0.024 RESID 118 (I): CA 60.351 60.351 61.506 -1.155 RESID 118 (I): CB 34.735 34.735 36.398 -1.663 RESID 118 (I): H 8.949 8.949 9.038 -0.089 RESID 119 (T): N 126.753 126.753 123.255 3.498 RESID 119 (T): HA 4.475 4.475 4.593 -0.118 RESID 119 (T): CA 58.200 58.200 60.928 -2.728 RESID 119 (T): CB 67.794 67.794 70.701 -2.907 RESID 119 (T): H 8.711 8.711 7.993 0.718 RESID 120 (R): N 126.298 126.298 124.728 1.570 RESID 120 (R): HA 4.293 4.293 4.638 -0.345 RESID 120 (R): CA 53.380 53.380 56.033 -2.653 RESID 120 (R): CB 26.640 26.640 30.139 -3.499 RESID 120 (R): H 8.549 8.549 8.422 0.127 RESID 121 (C): N 125.959 125.959 123.788 2.171 RESID 121 (C): HA 4.774 4.774 4.417 0.357 RESID 121 (C): CA 48.887 48.887 58.486 -9.599 RESID 121 (C): CB 33.669 33.669 28.150 5.519 RESID 121 (C): H 8.747 8.747 8.748 -0.001 RESID 122 (K): N 119.892 119.892 120.872 -0.980 RESID 122 (K): HA 4.489 4.489 4.468 0.021 RESID 122 (K): CA 52.781 52.781 55.154 -2.373 RESID 122 (K): CB 27.458 27.458 32.132 -4.674 RESID 122 (K): H 8.576 8.576 8.383 0.193 RESID 123 (P): HA 4.249 4.249 4.288 -0.039 RESID 123 (P): CA 63.009 63.009 65.069 -2.060 RESID 123 (P): CB 28.688 28.688 31.763 -3.075 RESID 124 (E): N 112.877 112.877 117.915 -5.038 RESID 124 (E): HA 4.222 4.222 4.179 0.043 RESID 124 (E): CA 54.020 54.020 56.539 -2.519 RESID 124 (E): CB 25.773 25.773 29.024 -3.251 RESID 124 (E): H 8.892 8.892 8.386 0.506 RESID 125 (D): N 120.983 120.983 120.166 0.817 RESID 125 (D): HA 4.514 4.514 4.728 -0.214 RESID 125 (D): CA 53.162 53.162 54.615 -1.453 RESID 125 (D): CB 37.075 37.075 41.958 -4.883 RESID 125 (D): H 7.675 7.675 7.727 -0.052 RESID 126 (T): N 110.714 110.714 110.645 0.069 RESID 126 (T): HA 4.445 4.445 4.490 -0.045 RESID 126 (T): CA 57.795 57.795 61.153 -3.357 RESID 126 (T): CB 68.080 68.080 70.042 -1.962 RESID 126 (T): H 8.139 8.139 7.980 0.159 RESID 127 (A): N 123.060 123.060 121.524 1.536 RESID 127 (A): HA 4.969 4.969 4.884 0.085 RESID 127 (A): CA 47.826 47.826 50.856 -3.030 RESID 127 (A): CB 21.011 21.011 21.539 -0.528 RESID 127 (A): H 8.408 8.408 7.711 0.697 RESID 128 (C): N 115.816 115.816 118.571 -2.755 RESID 128 (C): HA 5.405 5.405 4.718 0.687 RESID 128 (C): CA 49.138 49.138 58.316 -9.178 RESID 128 (C): CB 33.728 33.728 30.788 2.940 RESID 128 (C): H 8.764 8.764 8.145 0.619 RESID 129 (M): N 126.078 126.078 119.393 6.685 RESID 129 (M): HA 5.485 5.485 4.890 0.595 RESID 129 (M): CA 51.630 51.630 54.787 -3.157 RESID 129 (M): CB 35.308 35.308 37.481 -2.173 RESID 129 (M): H 9.366 9.366 8.898 0.468 RESID 130 (T): N 123.706 123.706 121.530 2.176 RESID 130 (T): HA 5.177 5.177 4.818 0.359 RESID 130 (T): CA 59.260 59.260 61.704 -2.444 RESID 130 (T): CB 68.549 68.549 71.203 -2.654 RESID 130 (T): H 8.903 8.903 8.611 0.292 RESID 131 (T): N 123.644 123.644 123.935 -0.291 RESID 131 (T): HA 5.110 5.110 5.261 -0.151 RESID 131 (T): CA 58.370 58.370 62.298 -3.928 RESID 131 (T): CB 66.519 66.519 70.169 -3.650 RESID 131 (T): H 9.284 9.284 8.523 0.761 RESID 132 (L): N 128.357 128.357 130.022 -1.665 RESID 132 (L): HA 4.783 4.783 4.819 -0.036 RESID 132 (L): CA 51.904 51.904 53.849 -1.945 RESID 132 (L): CB 40.772 40.772 45.076 -4.304 RESID 132 (L): H 9.113 9.113 8.570 0.543 RESID 133 (V): N 126.345 126.345 126.055 0.290 RESID 133 (V): HA 4.117 4.117 4.263 -0.146 RESID 133 (V): CA 59.945 59.945 61.837 -1.891 RESID 133 (V): CB 29.536 29.536 35.573 -6.037 RESID 133 (V): H 8.634 8.634 8.011 0.623 RESID 134 (T): N 116.526 116.526 124.170 -7.644 RESID 134 (T): HA 4.470 4.470 4.385 0.085 RESID 134 (T): CA 58.365 58.365 62.720 -4.355 RESID 134 (T): CB 66.576 66.576 69.007 -2.431 RESID 134 (T): H 7.962 7.962 8.105 -0.143 RESID 135 (V): N 121.426 121.426 123.312 -1.886 RESID 135 (V): HA 4.285 4.285 4.519 -0.234 RESID 135 (V): CA 58.622 58.622 59.734 -1.112 RESID 135 (V): CB 30.236 30.236 33.536 -3.300 RESID 135 (V): H 8.161 8.161 8.176 -0.015 RESID 136 (E): N 123.625 123.625 120.885 2.740 RESID 136 (E): HA 4.347 4.347 4.696 -0.349 RESID 136 (E): CA 53.312 53.312 56.149 -2.837 RESID 136 (E): CB 26.839 26.839 30.484 -3.645 RESID 136 (E): H 8.417 8.417 8.538 -0.121 RESID 137 (A): N 125.048 125.048 125.015 0.033 RESID 137 (A): HA 4.443 4.443 4.449 -0.006 RESID 137 (A): CA 49.144 49.144 51.647 -2.503 RESID 137 (A): CB 16.981 16.981 20.098 -3.117 RESID 137 (A): H 8.310 8.310 8.136 0.174 RESID 138 (E): N 118.662 118.662 123.084 -4.422 RESID 138 (E): HA 4.449 4.449 4.044 0.405 RESID 138 (E): CA 52.265 52.265 56.038 -3.773 RESID 138 (E): CB 28.150 28.150 30.180 -2.030 RESID 138 (E): H 8.108 8.108 8.199 -0.091 RESID 139 (Y): N 123.909 123.909 120.720 3.189 RESID 139 (Y): HA 4.102 4.102 3.764 0.338 RESID 139 (Y): CA 53.598 53.598 57.580 -3.982 RESID 139 (Y): CB 36.271 36.271 37.957 -1.686 RESID 139 (Y): H 8.372 8.372 8.492 -0.120 RESID 140 (P): HA 3.394 3.394 4.548 -1.153 RESID 140 (P): CA 60.263 60.263 62.750 -2.487 RESID 140 (P): CB 29.852 29.852 32.479 -2.627 RESID 141 (F): N 123.353 123.353 116.977 6.376 RESID 141 (F): HA 4.536 4.536 4.592 -0.056 RESID 141 (F): CA 55.133 55.133 57.457 -2.324 RESID 141 (F): CB 35.108 35.108 41.168 -6.060 RESID 141 (F): H 8.304 8.304 8.071 0.233 RESID 142 (N): N 118.075 118.075 118.936 -0.861 RESID 142 (N): HA 4.660 4.660 5.056 -0.396 RESID 142 (N): CA 50.245 50.245 52.210 -1.965 RESID 142 (N): CB 35.363 35.363 41.047 -5.684 RESID 142 (N): H 8.285 8.285 8.570 -0.285 RESID 143 (Q): N 119.628 119.628 118.422 1.206 RESID 143 (Q): HA 4.380 4.380 4.482 -0.102 RESID 143 (Q): CA 52.792 52.792 55.853 -3.061 RESID 143 (Q): CB 26.579 26.579 28.925 -2.346 RESID 143 (Q): H 8.156 8.156 8.370 -0.214 RESID 144 (S): N 117.221 117.221 115.317 1.904 RESID 144 (S): HA 4.830 4.830 4.788 0.042 RESID 144 (S): CA 53.218 53.218 55.827 -2.609 RESID 144 (S): CB 60.633 60.633 64.200 -3.567 RESID 144 (S): H 8.248 8.248 7.554 0.694 RESID 145 (P): HA 4.476 4.476 4.502 -0.026 RESID 145 (P): CA 60.083 60.083 62.536 -2.453 RESID 145 (P): CB 29.352 29.352 32.458 -3.106 RESID 146 (V): N 120.050 120.050 120.146 -0.096 RESID 146 (V): HA 4.305 4.305 4.279 0.026 RESID 146 (V): CA 58.265 58.265 61.781 -3.516 RESID 146 (V): CB 30.081 30.081 32.052 -1.971 RESID 146 (V): H 8.218 8.218 8.310 -0.092 RESID 147 (V): N 117.271 117.271 122.166 -4.895 RESID 147 (V): HA 5.691 5.691 4.976 0.715 RESID 147 (V): CA 55.388 55.388 60.198 -4.810 RESID 147 (V): CB 32.761 32.761 35.461 -2.700 RESID 147 (V): H 9.077 9.077 8.130 0.947 RESID 148 (T): N 107.103 107.103 117.641 -10.538 RESID 148 (T): HA 4.906 4.906 4.567 0.339 RESID 148 (T): CA 58.020 58.020 61.378 -3.358 RESID 148 (T): CB 67.765 67.765 69.012 -1.247 RESID 148 (T): H 8.442 8.442 8.219 0.223 RESID 149 (R): N 120.370 120.370 128.643 -8.273 RESID 149 (R): HA 5.631 5.631 4.821 0.810 RESID 149 (R): CA 51.979 51.979 55.980 -4.001 RESID 149 (R): CB 33.261 33.261 31.589 1.672 RESID 149 (R): H 7.623 7.623 8.545 -0.922 RESID 150 (S): N 113.789 113.789 119.620 -5.831 RESID 150 (S): HA 4.790 4.790 4.733 0.057 RESID 150 (S): CA 54.647 54.647 56.976 -2.329 RESID 150 (S): CB 63.412 63.412 67.144 -3.732 RESID 150 (S): H 8.709 8.709 8.641 0.068 RESID 151 (C): N 120.824 120.824 120.496 0.328 RESID 151 (C): HA 5.141 5.141 4.439 0.702 RESID 151 (C): CA 55.095 55.095 59.014 -3.918 RESID 151 (C): CB 42.021 42.021 27.277 14.744 RESID 151 (C): H 8.473 8.473 8.651 -0.178 RESID 152 (S): N 115.253 115.253 116.335 -1.082 RESID 152 (S): HA 4.834 4.834 4.771 0.063 RESID 152 (S): CA 54.771 54.771 56.580 -1.809 RESID 152 (S): CB 62.761 62.761 64.692 -1.931 RESID 152 (S): H 9.052 9.052 8.843 0.209 RESID 153 (S): N 120.787 120.787 117.569 3.218 RESID 153 (S): HA 4.930 4.930 4.680 0.250 RESID 153 (S): CA 55.479 55.479 58.200 -2.721 RESID 153 (S): CB 61.137 61.137 63.415 -2.278 RESID 153 (S): H 8.783 8.783 8.765 0.018 RESID 154 (S): N 117.808 117.808 116.283 1.525 RESID 154 (S): HA 4.555 4.555 4.707 -0.152 RESID 154 (S): CA 54.084 54.084 57.030 -2.946 RESID 154 (S): CB 60.141 60.141 64.335 -4.194 RESID 154 (S): H 8.300 8.300 7.665 0.635 RESID 155 (C): N 125.978 125.978 124.533 1.445 RESID 155 (C): HA 4.372 4.372 4.397 -0.025 RESID 155 (C): CA 55.638 55.638 59.400 -3.762 RESID 155 (C): CB 37.300 37.300 24.905 12.395 RESID 155 (C): H 8.668 8.668 8.665 0.003 RESID 156 (V): N 129.527 129.527 127.624 1.903 RESID 156 (V): HA 4.165 4.165 4.227 -0.062 RESID 156 (V): CA 58.943 58.943 61.665 -2.722 RESID 156 (V): CB 30.381 30.381 36.074 -5.693 RESID 156 (V): H 8.239 8.239 8.234 0.005 RESID 157 (A): N 130.280 130.280 128.194 2.086 RESID 157 (A): HA 4.142 4.142 4.625 -0.483 RESID 157 (A): CA 49.047 49.047 51.788 -2.741 RESID 157 (A): CB 16.567 16.567 18.946 -2.379 RESID 157 (A): H 8.414 8.414 8.373 0.041 RESID 158 (T): N 115.127 115.127 117.370 -2.243 RESID 158 (T): HA 4.214 4.214 4.526 -0.312 RESID 158 (T): CA 59.207 59.207 62.055 -2.848 RESID 158 (T): CB 66.814 66.814 69.910 -3.096 RESID 158 (T): H 8.219 8.219 8.326 -0.107 RESID 159 (D): N 125.274 125.274 128.027 -2.753 RESID 159 (D): HA 4.858 4.858 4.952 -0.094 RESID 159 (D): CA 49.315 49.315 50.761 -1.446 RESID 159 (D): CB 38.260 38.260 41.236 -2.976 RESID 159 (D): H 8.548 8.548 8.528 0.020 RESID 160 (P): HA 4.380 4.380 4.285 0.095 RESID 160 (P): CA 61.319 61.319 64.028 -2.709 RESID 160 (P): CB 29.002 29.002 32.038 -3.036 RESID 161 (D): N 116.981 116.981 118.027 -1.046 RESID 161 (D): HA 4.709 4.709 4.434 0.275 RESID 161 (D): CA 51.383 51.383 53.636 -2.253 RESID 161 (D): CB 37.609 37.609 40.697 -3.088 RESID 161 (D): H 8.402 8.402 7.987 0.415 RESID 162 (S): N 115.678 115.678 115.132 0.546 RESID 162 (S): HA 4.477 4.477 4.230 0.247 RESID 162 (S): CA 55.371 55.371 58.599 -3.228 RESID 162 (S): CB 60.763 60.763 63.014 -2.251 RESID 162 (S): H 7.865 7.865 8.306 -0.441 RESID 163 (I): N 122.425 122.425 119.327 3.098 RESID 163 (I): HA 4.190 4.190 4.086 0.104 RESID 163 (I): CA 58.539 58.539 62.348 -3.809 RESID 163 (I): CB 35.563 35.563 38.526 -2.963 RESID 163 (I): H 8.098 8.098 7.750 0.348 RESID 164 (G): N 112.830 112.830 106.255 6.575 RESID 164 (G): CA 42.342 42.342 45.476 -3.134 RESID 164 (G): H 8.564 8.564 7.828 0.736 RESID 165 (A): N 123.606 123.606 121.374 2.232 RESID 165 (A): HA 4.318 4.318 3.976 0.342 RESID 165 (A): CA 49.188 49.188 53.104 -3.916 RESID 165 (A): CB 16.158 16.158 17.559 -1.401 RESID 165 (A): H 7.901 7.901 8.307 -0.406 RESID 166 (A): N 122.736 122.736 119.628 3.108 RESID 166 (A): HA 4.232 4.232 4.197 0.035 RESID 166 (A): CA 49.778 49.778 52.192 -2.414 RESID 166 (A): CB 16.171 16.171 19.502 -3.331 RESID 166 (A): H 8.243 8.243 8.245 -0.002 RESID 167 (H): N 114.237 114.237 115.884 -1.647 RESID 167 (H): HA 4.987 4.987 4.969 0.018 RESID 167 (H): CA 51.148 51.148 54.345 -3.197 RESID 167 (H): CB 27.221 27.221 29.661 -2.440 RESID 167 (H): H 7.931 7.931 7.937 -0.006 RESID 168 (L): N 123.034 123.034 124.009 -0.975 RESID 168 (L): HA 4.480 4.480 4.510 -0.030 RESID 168 (L): CA 52.044 52.044 54.249 -2.205 RESID 168 (L): CB 40.719 40.719 43.010 -2.291 RESID 168 (L): H 8.371 8.371 8.072 0.299 RESID 169 (I): N 121.493 121.493 123.350 -1.857 RESID 169 (I): HA 4.907 4.907 4.767 0.140 RESID 169 (I): CA 56.856 56.856 58.929 -2.073 RESID 169 (I): CB 37.464 37.464 37.477 -0.013 RESID 169 (I): H 8.097 8.097 8.275 -0.178 RESID 170 (F): N 125.500 125.500 128.136 -2.636 RESID 170 (F): HA 4.930 4.930 4.650 0.280 RESID 170 (F): CA 52.803 52.803 57.450 -4.647 RESID 170 (F): CB 38.773 38.773 40.220 -1.447 RESID 170 (F): H 9.246 9.246 9.005 0.241 RESID 171 (C): N 118.630 118.630 119.261 -0.631 RESID 171 (C): HA 5.361 5.361 5.432 -0.071 RESID 171 (C): CA 49.869 49.869 55.472 -5.603 RESID 171 (C): CB 42.371 42.371 29.627 12.744 RESID 171 (C): H 8.577 8.577 8.448 0.129 RESID 172 (C): N 118.255 118.255 115.878 2.377 RESID 172 (C): HA 4.459 4.459 4.450 0.009 RESID 172 (C): CA 51.892 51.892 57.538 -5.646 RESID 172 (C): CB 41.131 41.131 28.801 12.330 RESID 172 (C): H 8.679 8.679 8.237 0.442 RESID 173 (F): N 119.428 119.428 117.359 2.069 RESID 173 (F): HA 5.148 5.148 5.029 0.119 RESID 173 (F): CA 55.243 55.243 57.470 -2.227 RESID 173 (F): CB 37.440 37.440 40.417 -2.977 RESID 173 (F): H 8.810 8.810 8.429 0.381 RESID 174 (R): N 119.247 119.247 121.048 -1.801 RESID 174 (R): HA 4.774 4.774 4.661 0.113 RESID 174 (R): CA 51.136 51.136 54.586 -3.450 RESID 174 (R): CB 31.229 31.229 33.414 -2.185 RESID 174 (R): H 7.450 7.450 7.453 -0.003 RESID 175 (D): N 119.844 119.844 123.728 -3.884 RESID 175 (D): HA 4.846 4.846 4.725 0.121 RESID 175 (D): CA 52.514 52.514 55.357 -2.843 RESID 175 (D): CB 38.535 38.535 40.684 -2.149 RESID 175 (D): H 8.290 8.290 8.652 -0.362 RESID 176 (L): N 114.448 114.448 117.917 -3.469 RESID 176 (L): HA 3.344 3.344 3.598 -0.254 RESID 176 (L): CA 52.139 52.139 55.136 -2.997 RESID 176 (L): CB 33.886 33.886 38.825 -4.939 RESID 176 (L): H 9.298 9.298 8.610 0.688 RESID 177 (C): N 112.101 112.101 114.561 -2.460 RESID 177 (C): HA 4.547 4.547 4.210 0.337 RESID 177 (C): CA 53.532 53.532 60.000 -6.468 RESID 177 (C): CB 41.582 41.582 26.940 14.642 RESID 177 (C): H 7.834 7.834 8.167 -0.333 RESID 178 (N): N 122.157 122.157 115.556 6.601 RESID 178 (N): HA 4.778 4.778 4.717 0.061 RESID 178 (N): CA 49.564 49.564 52.385 -2.821 RESID 178 (N): CB 33.138 33.138 40.161 -7.023 RESID 178 (N): H 9.014 9.014 7.965 1.049 RESID 179 (S): N 109.444 109.444 113.489 -4.045 RESID 179 (S): HA 3.945 3.945 4.708 -0.763 RESID 179 (S): CA 55.092 55.092 58.349 -3.257 RESID 179 (S): CB 59.118 59.118 63.713 -4.595 RESID 179 (S): H 7.482 7.482 8.507 -1.025 RESID 180 (E): N 120.035 120.035 124.101 -4.066 RESID 180 (E): HA 4.359 4.359 4.200 0.159 RESID 180 (E): CA 52.226 52.226 57.148 -4.922 RESID 180 (E): CB 28.439 28.439 29.476 -1.037 RESID 180 (E): H 7.936 7.936 8.628 -0.692 N HA C CA CB H RESID 102 (K): -5.675 -0.022 ----- -3.677 -2.835 -0.860 RESID 103 (C): -3.767 0.261 ----- -8.876 7.910 -0.003 RESID 104 (Y): -0.709 0.313 ----- -2.566 -1.612 -0.574 RESID 105 (T): -2.779 -0.318 ----- -2.766 0.039 1.172 RESID 106 (C): -16.611 0.152 ----- -2.715 13.461 -0.037 RESID 107 (K): 0.438 -0.143 ----- -2.492 -1.326 -0.070 RESID 108 (E): -0.455 0.010 ----- -4.457 -5.334 -0.087 RESID 109 (P): ----- 0.014 ----- -3.030 -3.960 ----- RESID 110 (M): 6.287 0.606 ----- -5.091 2.654 0.687 RESID 111 (T): 0.885 0.406 ----- -3.343 -2.679 0.716 RESID 112 (S): -2.745 -0.344 ----- -1.702 -3.726 0.420 RESID 113 (A): -8.136 -0.290 ----- -0.577 -4.343 0.373 RESID 114 (S): -6.245 0.280 ----- -2.442 -2.449 -0.715 RESID 115 (C): -1.850 0.516 ----- -5.525 14.375 -1.076 RESID 116 (R): -0.374 0.023 ----- -3.717 -3.211 -0.236 RESID 117 (T): 4.114 -0.321 ----- -0.000 -5.046 0.242 RESID 118 (I): 1.409 0.024 ----- -1.155 -1.663 -0.089 RESID 119 (T): 3.498 -0.118 ----- -2.728 -2.907 0.718 RESID 120 (R): 1.570 -0.345 ----- -2.653 -3.499 0.127 RESID 121 (C): 2.171 0.357 ----- -9.599 5.519 -0.001 RESID 122 (K): -0.980 0.021 ----- -2.373 -4.674 0.193 RESID 123 (P): ----- -0.039 ----- -2.060 -3.075 ----- RESID 124 (E): -5.038 0.043 ----- -2.519 -3.251 0.506 RESID 125 (D): 0.817 -0.214 ----- -1.453 -4.883 -0.052 RESID 126 (T): 0.069 -0.045 ----- -3.357 -1.962 0.159 RESID 127 (A): 1.536 0.085 ----- -3.030 -0.528 0.697 RESID 128 (C): -2.755 0.687 ----- -9.178 2.940 0.619 RESID 129 (M): 6.685 0.595 ----- -3.157 -2.173 0.468 RESID 130 (T): 2.176 0.359 ----- -2.444 -2.654 0.292 RESID 131 (T): -0.291 -0.151 ----- -3.928 -3.650 0.761 RESID 132 (L): -1.665 -0.036 ----- -1.945 -4.304 0.543 RESID 133 (V): 0.290 -0.146 ----- -1.891 -6.037 0.623 RESID 134 (T): -7.644 0.085 ----- -4.355 -2.431 -0.143 RESID 135 (V): -1.886 -0.234 ----- -1.112 -3.300 -0.015 RESID 136 (E): 2.740 -0.349 ----- -2.837 -3.645 -0.121 RESID 137 (A): 0.033 -0.006 ----- -2.503 -3.117 0.174 RESID 138 (E): -4.422 0.405 ----- -3.773 -2.030 -0.091 RESID 139 (Y): 3.189 0.338 ----- -3.982 -1.686 -0.120 RESID 140 (P): ----- -1.153 ----- -2.487 -2.627 ----- RESID 141 (F): 6.376 -0.056 ----- -2.324 -6.060 0.233 RESID 142 (N): -0.861 -0.396 ----- -1.965 -5.684 -0.285 RESID 143 (Q): 1.206 -0.102 ----- -3.061 -2.346 -0.214 RESID 144 (S): 1.904 0.042 ----- -2.609 -3.567 0.694 RESID 145 (P): ----- -0.026 ----- -2.453 -3.106 ----- RESID 146 (V): -0.096 0.026 ----- -3.516 -1.971 -0.092 RESID 147 (V): -4.895 0.715 ----- -4.810 -2.700 0.947 RESID 148 (T): -10.538 0.339 ----- -3.358 -1.247 0.223 RESID 149 (R): -8.273 0.810 ----- -4.001 1.672 -0.922 RESID 150 (S): -5.831 0.057 ----- -2.329 -3.732 0.068 RESID 151 (C): 0.328 0.702 ----- -3.918 14.744 -0.178 RESID 152 (S): -1.082 0.063 ----- -1.809 -1.931 0.209 RESID 153 (S): 3.218 0.250 ----- -2.721 -2.278 0.018 RESID 154 (S): 1.525 -0.152 ----- -2.946 -4.194 0.635 RESID 155 (C): 1.445 -0.025 ----- -3.762 12.395 0.003 RESID 156 (V): 1.903 -0.062 ----- -2.722 -5.693 0.005 RESID 157 (A): 2.086 -0.483 ----- -2.741 -2.379 0.041 RESID 158 (T): -2.243 -0.312 ----- -2.848 -3.096 -0.107 RESID 159 (D): -2.753 -0.094 ----- -1.446 -2.976 0.020 RESID 160 (P): ----- 0.095 ----- -2.709 -3.036 ----- RESID 161 (D): -1.046 0.275 ----- -2.253 -3.088 0.415 RESID 162 (S): 0.546 0.247 ----- -3.228 -2.251 -0.441 RESID 163 (I): 3.098 0.104 ----- -3.809 -2.963 0.348 RESID 164 (G): 6.575 ----- ----- -3.134 ----- 0.736 RESID 165 (A): 2.232 0.342 ----- -3.916 -1.401 -0.406 RESID 166 (A): 3.108 0.035 ----- -2.414 -3.331 -0.002 RESID 167 (H): -1.647 0.018 ----- -3.197 -2.440 -0.006 RESID 168 (L): -0.975 -0.030 ----- -2.205 -2.291 0.299 RESID 169 (I): -1.857 0.140 ----- -2.073 -0.013 -0.178 RESID 170 (F): -2.636 0.280 ----- -4.647 -1.447 0.241 RESID 171 (C): -0.631 -0.071 ----- -5.603 12.744 0.129 RESID 172 (C): 2.377 0.009 ----- -5.646 12.330 0.442 RESID 173 (F): 2.069 0.119 ----- -2.227 -2.977 0.381 RESID 174 (R): -1.801 0.113 ----- -3.450 -2.185 -0.003 RESID 175 (D): -3.884 0.121 ----- -2.843 -2.149 -0.362 RESID 176 (L): -3.469 -0.254 ----- -2.997 -4.939 0.688 RESID 177 (C): -2.460 0.337 ----- -6.468 14.642 -0.333 RESID 178 (N): 6.601 0.061 ----- -2.821 -7.023 1.049 RESID 179 (S): -4.045 -0.763 ----- -3.257 -4.595 -1.025 RESID 180 (E): -4.066 0.159 ----- -4.922 -1.037 -0.692 DATA CS_STAT_INFO N RMS: 4.083 ppm Count: 75 Average Difference: 0.687 +/- 4.052 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 81 Average Difference: -0.050 +/- 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: 3.627 ppm Count: 80 Average Difference: 3.242 +/- 1.636 ppm DATA CS_STAT_INFO CB RMS: 5.210 ppm Count: 79 Average Difference: 1.087 +/- 5.128 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 75 Average Difference: -0.105 +/- 0.467 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.518 1.344 RESID 101 (L): HA 4.634 4.634 4.596 0.038 RESID 101 (L): CA 51.876 51.876 54.730 -2.854 RESID 101 (L): CB 42.021 42.021 42.563 -0.542 RESID 101 (L): H 8.754 8.754 8.727 0.027 RESID 102 (K): N 121.006 121.006 126.504 -5.498 RESID 102 (K): HA 5.261 5.261 5.242 0.019 RESID 102 (K): CA 51.592 51.592 55.283 -3.691 RESID 102 (K): CB 32.019 32.019 34.961 -2.942 RESID 102 (K): H 7.879 7.879 8.546 -0.667 RESID 103 (C): N 117.708 117.708 121.614 -3.906 RESID 103 (C): HA 4.946 4.946 4.692 0.254 RESID 103 (C): CA 48.998 48.998 57.971 -8.973 RESID 103 (C): CB 38.912 38.912 31.517 7.395 RESID 103 (C): H 8.427 8.427 8.479 -0.052 RESID 104 (Y): N 121.098 121.098 122.732 -1.634 RESID 104 (Y): HA 5.136 5.136 4.637 0.499 RESID 104 (Y): CA 55.542 55.542 56.991 -1.449 RESID 104 (Y): CB 34.783 34.783 36.265 -1.482 RESID 104 (Y): H 8.442 8.442 8.639 -0.197 RESID 105 (T): N 110.634 110.634 112.882 -2.248 RESID 105 (T): HA 4.624 4.624 4.594 0.030 RESID 105 (T): CA 57.375 57.375 60.280 -2.905 RESID 105 (T): CB 70.082 70.082 70.991 -0.909 RESID 105 (T): H 9.312 9.312 7.988 1.324 RESID 106 (C): N 109.134 109.134 123.882 -14.748 RESID 106 (C): HA 4.842 4.842 4.614 0.228 RESID 106 (C): CA 54.234 54.234 56.827 -2.593 RESID 106 (C): CB 43.098 43.098 29.363 13.735 RESID 106 (C): H 8.260 8.260 8.105 0.155 RESID 107 (K): N 120.821 120.821 121.879 -1.058 RESID 107 (K): HA 4.368 4.368 4.415 -0.047 RESID 107 (K): CA 54.209 54.209 56.876 -2.667 RESID 107 (K): CB 30.567 30.567 32.263 -1.696 RESID 107 (K): H 8.624 8.624 8.769 -0.145 RESID 108 (E): N 118.533 118.533 119.032 -0.499 RESID 108 (E): HA 4.728 4.728 4.585 0.143 RESID 108 (E): CA 49.712 49.712 54.345 -4.633 RESID 108 (E): CB 27.002 27.002 29.884 -2.882 RESID 108 (E): H 7.627 7.627 7.948 -0.321 RESID 109 (P): HA 4.557 4.557 4.446 0.111 RESID 109 (P): CA 59.633 59.633 63.424 -3.791 RESID 109 (P): CB 28.572 28.572 30.846 -2.274 RESID 110 (M): N 122.942 122.942 121.637 1.305 RESID 110 (M): HA 4.827 4.827 4.508 0.319 RESID 110 (M): CA 51.502 51.502 56.558 -5.056 RESID 110 (M): CB 34.636 34.636 34.075 0.562 RESID 110 (M): H 9.017 9.017 8.432 0.585 RESID 111 (T): N 110.520 110.520 119.058 -8.538 RESID 111 (T): HA 4.540 4.540 4.206 0.334 RESID 111 (T): CA 59.003 59.003 63.819 -4.816 RESID 111 (T): CB 66.636 66.636 68.984 -2.348 RESID 111 (T): H 8.300 8.300 7.746 0.554 RESID 112 (S): N 115.512 115.512 121.762 -6.250 RESID 112 (S): HA 3.884 3.884 4.270 -0.386 RESID 112 (S): CA 57.909 57.909 60.233 -2.324 RESID 112 (S): CB 59.416 59.416 63.506 -4.090 RESID 112 (S): H 8.800 8.800 8.811 -0.011 RESID 113 (A): N 118.939 118.939 123.077 -4.138 RESID 113 (A): HA 4.011 4.011 4.128 -0.117 RESID 113 (A): CA 51.061 51.061 54.467 -3.406 RESID 113 (A): CB 15.544 15.544 19.243 -3.699 RESID 113 (A): H 8.331 8.331 7.654 0.677 RESID 114 (S): N 110.843 110.843 108.874 1.969 RESID 114 (S): HA 4.515 4.515 4.600 -0.085 RESID 114 (S): CA 55.891 55.891 57.503 -1.612 RESID 114 (S): CB 61.376 61.376 64.711 -3.335 RESID 114 (S): H 7.561 7.561 7.846 -0.285 RESID 115 (C): N 124.537 124.537 120.320 4.217 RESID 115 (C): HA 5.081 5.081 4.584 0.497 RESID 115 (C): CA 53.227 53.227 58.987 -5.760 RESID 115 (C): CB 41.064 41.064 27.478 13.586 RESID 115 (C): H 7.576 7.576 8.327 -0.751 RESID 116 (R): N 121.872 121.872 126.940 -5.068 RESID 116 (R): HA 4.495 4.495 4.513 -0.018 RESID 116 (R): CA 51.903 51.903 55.779 -3.876 RESID 116 (R): CB 28.608 28.608 32.138 -3.530 RESID 116 (R): H 7.869 7.869 8.283 -0.413 RESID 117 (T): N 119.541 119.541 117.052 2.489 RESID 117 (T): HA 4.311 4.311 4.587 -0.276 RESID 117 (T): CA 61.472 61.472 61.530 -0.058 RESID 117 (T): CB 65.543 65.543 72.025 -6.482 RESID 117 (T): H 8.309 8.309 8.337 -0.028 RESID 118 (I): N 129.953 129.953 126.369 3.584 RESID 118 (I): HA 3.924 3.924 3.980 -0.056 RESID 118 (I): CA 60.351 60.351 62.230 -1.879 RESID 118 (I): CB 34.735 34.735 37.583 -2.848 RESID 118 (I): H 8.949 8.949 8.615 0.334 RESID 119 (T): N 126.753 126.753 123.453 3.300 RESID 119 (T): HA 4.475 4.475 4.650 -0.175 RESID 119 (T): CA 58.200 58.200 60.779 -2.579 RESID 119 (T): CB 67.794 67.794 71.617 -3.823 RESID 119 (T): H 8.711 8.711 8.694 0.017 RESID 120 (R): N 126.298 126.298 124.685 1.613 RESID 120 (R): HA 4.293 4.293 4.675 -0.382 RESID 120 (R): CA 53.380 53.380 55.749 -2.369 RESID 120 (R): CB 26.640 26.640 30.462 -3.822 RESID 120 (R): H 8.549 8.549 8.502 0.047 RESID 121 (C): N 125.959 125.959 123.770 2.189 RESID 121 (C): HA 4.774 4.774 4.446 0.328 RESID 121 (C): CA 48.887 48.887 58.461 -9.574 RESID 121 (C): CB 33.669 33.669 28.369 5.300 RESID 121 (C): H 8.747 8.747 8.784 -0.037 RESID 122 (K): N 119.892 119.892 120.381 -0.489 RESID 122 (K): HA 4.489 4.489 4.436 0.053 RESID 122 (K): CA 52.781 52.781 55.066 -2.285 RESID 122 (K): CB 27.458 27.458 32.385 -4.926 RESID 122 (K): H 8.576 8.576 8.368 0.208 RESID 123 (P): HA 4.249 4.249 4.372 -0.123 RESID 123 (P): CA 63.009 63.009 64.703 -1.694 RESID 123 (P): CB 28.688 28.688 32.020 -3.333 RESID 124 (E): N 112.877 112.877 117.900 -5.023 RESID 124 (E): HA 4.222 4.222 4.172 0.050 RESID 124 (E): CA 54.020 54.020 56.867 -2.847 RESID 124 (E): CB 25.773 25.773 29.335 -3.562 RESID 124 (E): H 8.892 8.892 8.396 0.496 RESID 125 (D): N 120.983 120.983 120.661 0.322 RESID 125 (D): HA 4.514 4.514 4.765 -0.251 RESID 125 (D): CA 53.162 53.162 54.949 -1.787 RESID 125 (D): CB 37.075 37.075 42.240 -5.165 RESID 125 (D): H 7.675 7.675 7.430 0.245 RESID 126 (T): N 110.714 110.714 110.627 0.087 RESID 126 (T): HA 4.445 4.445 4.486 -0.041 RESID 126 (T): CA 57.795 57.795 61.186 -3.391 RESID 126 (T): CB 68.080 68.080 70.185 -2.105 RESID 126 (T): H 8.139 8.139 7.986 0.153 RESID 127 (A): N 123.060 123.060 121.595 1.465 RESID 127 (A): HA 4.969 4.969 4.802 0.167 RESID 127 (A): CA 47.826 47.826 50.399 -2.573 RESID 127 (A): CB 21.011 21.011 21.352 -0.341 RESID 127 (A): H 8.408 8.408 7.600 0.808 RESID 128 (C): N 115.816 115.816 118.803 -2.987 RESID 128 (C): HA 5.405 5.405 4.713 0.692 RESID 128 (C): CA 49.138 49.138 58.327 -9.189 RESID 128 (C): CB 33.728 33.728 30.645 3.083 RESID 128 (C): H 8.764 8.764 8.354 0.410 RESID 129 (M): N 126.078 126.078 120.291 5.787 RESID 129 (M): HA 5.485 5.485 4.783 0.702 RESID 129 (M): CA 51.630 51.630 54.744 -3.114 RESID 129 (M): CB 35.308 35.308 37.198 -1.890 RESID 129 (M): H 9.366 9.366 9.082 0.284 RESID 130 (T): N 123.706 123.706 121.772 1.934 RESID 130 (T): HA 5.177 5.177 4.817 0.360 RESID 130 (T): CA 59.260 59.260 61.609 -2.349 RESID 130 (T): CB 68.549 68.549 71.400 -2.851 RESID 130 (T): H 8.903 8.903 8.458 0.445 RESID 131 (T): N 123.644 123.644 123.804 -0.160 RESID 131 (T): HA 5.110 5.110 5.165 -0.055 RESID 131 (T): CA 58.370 58.370 62.067 -3.697 RESID 131 (T): CB 66.519 66.519 70.125 -3.606 RESID 131 (T): H 9.284 9.284 8.481 0.803 RESID 132 (L): N 128.357 128.357 130.314 -1.957 RESID 132 (L): HA 4.783 4.783 4.704 0.079 RESID 132 (L): CA 51.904 51.904 53.464 -1.560 RESID 132 (L): CB 40.772 40.772 43.703 -2.931 RESID 132 (L): H 9.113 9.113 8.651 0.462 RESID 133 (V): N 126.345 126.345 121.896 4.449 RESID 133 (V): HA 4.117 4.117 4.502 -0.385 RESID 133 (V): CA 59.945 59.945 60.607 -0.662 RESID 133 (V): CB 29.536 29.536 34.269 -4.733 RESID 133 (V): H 8.634 8.634 7.953 0.681 RESID 134 (T): N 116.526 116.526 121.917 -5.391 RESID 134 (T): HA 4.470 4.470 4.309 0.161 RESID 134 (T): CA 58.365 58.365 63.622 -5.257 RESID 134 (T): CB 66.576 66.576 67.786 -1.210 RESID 134 (T): H 7.962 7.962 8.583 -0.621 RESID 135 (V): N 121.426 121.426 121.455 -0.029 RESID 135 (V): HA 4.285 4.285 4.589 -0.304 RESID 135 (V): CA 58.622 58.622 61.462 -2.840 RESID 135 (V): CB 30.236 30.236 31.416 -1.180 RESID 135 (V): H 8.161 8.161 8.087 0.074 RESID 136 (E): N 123.625 123.625 121.906 1.719 RESID 136 (E): HA 4.347 4.347 4.282 0.065 RESID 136 (E): CA 53.312 53.312 57.724 -4.412 RESID 136 (E): CB 26.839 26.839 29.677 -2.838 RESID 136 (E): H 8.417 8.417 8.329 0.088 RESID 137 (A): N 125.048 125.048 121.206 3.842 RESID 137 (A): HA 4.443 4.443 4.534 -0.091 RESID 137 (A): CA 49.144 49.144 52.296 -3.152 RESID 137 (A): CB 16.981 16.981 19.039 -2.058 RESID 137 (A): H 8.310 8.310 8.190 0.120 RESID 138 (E): N 118.662 118.662 118.217 0.445 RESID 138 (E): HA 4.449 4.449 4.605 -0.156 RESID 138 (E): CA 52.265 52.265 54.540 -2.275 RESID 138 (E): CB 28.150 28.150 31.434 -3.284 RESID 138 (E): H 8.108 8.108 7.752 0.356 RESID 139 (Y): N 123.909 123.909 118.739 5.170 RESID 139 (Y): HA 4.102 4.102 3.896 0.206 RESID 139 (Y): CA 53.598 53.598 55.369 -1.771 RESID 139 (Y): CB 36.271 36.271 37.345 -1.074 RESID 139 (Y): H 8.372 8.372 8.346 0.026 RESID 140 (P): HA 3.394 3.394 4.172 -0.778 RESID 140 (P): CA 60.263 60.263 62.502 -2.239 RESID 140 (P): CB 29.852 29.852 32.412 -2.560 RESID 141 (F): N 123.353 123.353 116.116 7.237 RESID 141 (F): HA 4.536 4.536 4.737 -0.201 RESID 141 (F): CA 55.133 55.133 57.669 -2.536 RESID 141 (F): CB 35.108 35.108 40.308 -5.200 RESID 141 (F): H 8.304 8.304 8.131 0.173 RESID 142 (N): N 118.075 118.075 119.610 -1.535 RESID 142 (N): HA 4.660 4.660 5.022 -0.362 RESID 142 (N): CA 50.245 50.245 52.053 -1.808 RESID 142 (N): CB 35.363 35.363 40.971 -5.608 RESID 142 (N): H 8.285 8.285 8.323 -0.038 RESID 143 (Q): N 119.628 119.628 119.824 -0.196 RESID 143 (Q): HA 4.380 4.380 4.374 0.006 RESID 143 (Q): CA 52.792 52.792 56.802 -4.010 RESID 143 (Q): CB 26.579 26.579 29.433 -2.854 RESID 143 (Q): H 8.156 8.156 8.619 -0.463 RESID 144 (S): N 117.221 117.221 115.857 1.364 RESID 144 (S): HA 4.830 4.830 4.720 0.110 RESID 144 (S): CA 53.218 53.218 56.961 -3.743 RESID 144 (S): CB 60.633 60.633 64.039 -3.406 RESID 144 (S): H 8.248 8.248 8.250 -0.002 RESID 145 (P): HA 4.476 4.476 4.427 0.049 RESID 145 (P): CA 60.083 60.083 62.688 -2.605 RESID 145 (P): CB 29.352 29.352 32.589 -3.237 RESID 146 (V): N 120.050 120.050 118.736 1.314 RESID 146 (V): HA 4.305 4.305 4.446 -0.141 RESID 146 (V): CA 58.265 58.265 60.426 -2.161 RESID 146 (V): CB 30.081 30.081 34.248 -4.167 RESID 146 (V): H 8.218 8.218 8.406 -0.188 RESID 147 (V): N 117.271 117.271 120.654 -3.383 RESID 147 (V): HA 5.691 5.691 4.881 0.810 RESID 147 (V): CA 55.388 55.388 59.860 -4.472 RESID 147 (V): CB 32.761 32.761 35.693 -2.932 RESID 147 (V): H 9.077 9.077 8.060 1.017 RESID 148 (T): N 107.103 107.103 114.878 -7.775 RESID 148 (T): HA 4.906 4.906 4.621 0.285 RESID 148 (T): CA 58.020 58.020 61.125 -3.105 RESID 148 (T): CB 67.765 67.765 69.106 -1.341 RESID 148 (T): H 8.442 8.442 8.189 0.253 RESID 149 (R): N 120.370 120.370 128.793 -8.423 RESID 149 (R): HA 5.631 5.631 4.923 0.708 RESID 149 (R): CA 51.979 51.979 55.940 -3.961 RESID 149 (R): CB 33.261 33.261 31.722 1.539 RESID 149 (R): H 7.623 7.623 8.665 -1.042 RESID 150 (S): N 113.789 113.789 119.295 -5.506 RESID 150 (S): HA 4.790 4.790 4.700 0.090 RESID 150 (S): CA 54.647 54.647 56.875 -2.228 RESID 150 (S): CB 63.412 63.412 67.208 -3.796 RESID 150 (S): H 8.709 8.709 8.813 -0.104 RESID 151 (C): N 120.824 120.824 121.667 -0.843 RESID 151 (C): HA 5.141 5.141 4.537 0.604 RESID 151 (C): CA 55.095 55.095 59.701 -4.606 RESID 151 (C): CB 42.021 42.021 27.500 14.521 RESID 151 (C): H 8.473 8.473 8.730 -0.257 RESID 152 (S): N 115.253 115.253 116.491 -1.238 RESID 152 (S): HA 4.834 4.834 4.701 0.133 RESID 152 (S): CA 54.771 54.771 57.095 -2.324 RESID 152 (S): CB 62.761 62.761 65.744 -2.983 RESID 152 (S): H 9.052 9.052 8.661 0.391 RESID 153 (S): N 120.787 120.787 119.045 1.742 RESID 153 (S): HA 4.930 4.930 4.606 0.324 RESID 153 (S): CA 55.479 55.479 58.346 -2.867 RESID 153 (S): CB 61.137 61.137 62.634 -1.497 RESID 153 (S): H 8.783 8.783 8.698 0.085 RESID 154 (S): N 117.808 117.808 115.366 2.442 RESID 154 (S): HA 4.555 4.555 4.648 -0.093 RESID 154 (S): CA 54.084 54.084 57.833 -3.749 RESID 154 (S): CB 60.141 60.141 63.892 -3.751 RESID 154 (S): H 8.300 8.300 7.588 0.712 RESID 155 (C): N 125.978 125.978 124.459 1.519 RESID 155 (C): HA 4.372 4.372 4.350 0.022 RESID 155 (C): CA 55.638 55.638 59.303 -3.665 RESID 155 (C): CB 37.300 37.300 26.415 10.886 RESID 155 (C): H 8.668 8.668 8.323 0.345 RESID 156 (V): N 129.527 129.527 127.806 1.721 RESID 156 (V): HA 4.165 4.165 4.246 -0.081 RESID 156 (V): CA 58.943 58.943 61.845 -2.902 RESID 156 (V): CB 30.381 30.381 35.560 -5.179 RESID 156 (V): H 8.239 8.239 8.035 0.204 RESID 157 (A): N 130.280 130.280 129.649 0.631 RESID 157 (A): HA 4.142 4.142 4.686 -0.544 RESID 157 (A): CA 49.047 49.047 51.662 -2.615 RESID 157 (A): CB 16.567 16.567 20.688 -4.121 RESID 157 (A): H 8.414 8.414 8.221 0.193 RESID 158 (T): N 115.127 115.127 113.816 1.311 RESID 158 (T): HA 4.214 4.214 4.361 -0.147 RESID 158 (T): CA 59.207 59.207 61.664 -2.457 RESID 158 (T): CB 66.814 66.814 70.246 -3.432 RESID 158 (T): H 8.219 8.219 8.007 0.212 RESID 159 (D): N 125.274 125.274 124.919 0.355 RESID 159 (D): HA 4.858 4.858 5.004 -0.146 RESID 159 (D): CA 49.315 49.315 52.862 -3.547 RESID 159 (D): CB 38.260 38.260 41.726 -3.466 RESID 159 (D): H 8.548 8.548 8.502 0.046 RESID 160 (P): HA 4.380 4.380 4.366 0.014 RESID 160 (P): CA 61.319 61.319 63.951 -2.632 RESID 160 (P): CB 29.002 29.002 32.363 -3.361 RESID 161 (D): N 116.981 116.981 118.425 -1.444 RESID 161 (D): HA 4.709 4.709 4.573 0.136 RESID 161 (D): CA 51.383 51.383 54.413 -3.030 RESID 161 (D): CB 37.609 37.609 40.791 -3.183 RESID 161 (D): H 8.402 8.402 8.120 0.282 RESID 162 (S): N 115.678 115.678 113.724 1.954 RESID 162 (S): HA 4.477 4.477 4.074 0.403 RESID 162 (S): CA 55.371 55.371 59.643 -4.272 RESID 162 (S): CB 60.763 60.763 62.758 -1.994 RESID 162 (S): H 7.865 7.865 8.683 -0.818 RESID 163 (I): N 122.425 122.425 120.615 1.810 RESID 163 (I): HA 4.190 4.190 4.276 -0.086 RESID 163 (I): CA 58.539 58.539 61.192 -2.653 RESID 163 (I): CB 35.563 35.563 39.716 -4.153 RESID 163 (I): H 8.098 8.098 7.280 0.818 RESID 164 (G): N 112.830 112.830 116.181 -3.351 RESID 164 (G): CA 42.342 42.342 44.506 -2.164 RESID 164 (G): H 8.564 8.564 8.563 0.001 RESID 165 (A): N 123.606 123.606 121.055 2.551 RESID 165 (A): HA 4.318 4.318 4.078 0.240 RESID 165 (A): CA 49.188 49.188 52.550 -3.361 RESID 165 (A): CB 16.158 16.158 18.447 -2.289 RESID 165 (A): H 7.901 7.901 8.340 -0.439 RESID 166 (A): N 122.736 122.736 122.394 0.342 RESID 166 (A): HA 4.232 4.232 4.580 -0.348 RESID 166 (A): CA 49.778 49.778 51.164 -1.386 RESID 166 (A): CB 16.171 16.171 18.657 -2.486 RESID 166 (A): H 8.243 8.243 8.104 0.139 RESID 167 (H): N 114.237 114.237 121.424 -7.187 RESID 167 (H): HA 4.987 4.987 4.298 0.689 RESID 167 (H): CA 51.148 51.148 55.523 -4.375 RESID 167 (H): CB 27.221 27.221 29.542 -2.321 RESID 167 (H): H 7.931 7.931 8.052 -0.121 RESID 168 (L): N 123.034 123.034 126.434 -3.400 RESID 168 (L): HA 4.480 4.480 4.348 0.132 RESID 168 (L): CA 52.044 52.044 55.244 -3.200 RESID 168 (L): CB 40.719 40.719 43.081 -2.362 RESID 168 (L): H 8.371 8.371 7.818 0.553 RESID 169 (I): N 121.493 121.493 123.424 -1.931 RESID 169 (I): HA 4.907 4.907 4.698 0.209 RESID 169 (I): CA 56.856 56.856 60.067 -3.211 RESID 169 (I): CB 37.464 37.464 38.916 -1.452 RESID 169 (I): H 8.097 8.097 8.052 0.045 RESID 170 (F): N 125.500 125.500 127.515 -2.015 RESID 170 (F): HA 4.930 4.930 4.634 0.296 RESID 170 (F): CA 52.803 52.803 58.136 -5.333 RESID 170 (F): CB 38.773 38.773 39.365 -0.592 RESID 170 (F): H 9.246 9.246 8.935 0.311 RESID 171 (C): N 118.630 118.630 119.136 -0.506 RESID 171 (C): HA 5.361 5.361 5.460 -0.099 RESID 171 (C): CA 49.869 49.869 55.576 -5.707 RESID 171 (C): CB 42.371 42.371 29.717 12.654 RESID 171 (C): H 8.577 8.577 8.339 0.238 RESID 172 (C): N 118.255 118.255 115.832 2.423 RESID 172 (C): HA 4.459 4.459 4.724 -0.265 RESID 172 (C): CA 51.892 51.892 57.604 -5.712 RESID 172 (C): CB 41.131 41.131 29.028 12.103 RESID 172 (C): H 8.679 8.679 8.400 0.279 RESID 173 (F): N 119.428 119.428 118.025 1.403 RESID 173 (F): HA 5.148 5.148 5.097 0.051 RESID 173 (F): CA 55.243 55.243 57.735 -2.492 RESID 173 (F): CB 37.440 37.440 40.217 -2.777 RESID 173 (F): H 8.810 8.810 8.595 0.215 RESID 174 (R): N 119.247 119.247 120.589 -1.342 RESID 174 (R): HA 4.774 4.774 4.576 0.198 RESID 174 (R): CA 51.136 51.136 54.752 -3.616 RESID 174 (R): CB 31.229 31.229 33.151 -1.923 RESID 174 (R): H 7.450 7.450 7.826 -0.376 RESID 175 (D): N 119.844 119.844 123.513 -3.669 RESID 175 (D): HA 4.846 4.846 4.713 0.133 RESID 175 (D): CA 52.514 52.514 55.244 -2.730 RESID 175 (D): CB 38.535 38.535 40.624 -2.090 RESID 175 (D): H 8.290 8.290 8.625 -0.335 RESID 176 (L): N 114.448 114.448 118.322 -3.874 RESID 176 (L): HA 3.344 3.344 3.470 -0.126 RESID 176 (L): CA 52.139 52.139 55.013 -2.873 RESID 176 (L): CB 33.886 33.886 38.712 -4.826 RESID 176 (L): H 9.298 9.298 8.688 0.610 RESID 177 (C): N 112.101 112.101 114.821 -2.720 RESID 177 (C): HA 4.547 4.547 4.172 0.375 RESID 177 (C): CA 53.532 53.532 60.162 -6.630 RESID 177 (C): CB 41.582 41.582 26.980 14.602 RESID 177 (C): H 7.834 7.834 8.171 -0.337 RESID 178 (N): N 122.157 122.157 116.118 6.039 RESID 178 (N): HA 4.778 4.778 4.742 0.036 RESID 178 (N): CA 49.564 49.564 52.582 -3.018 RESID 178 (N): CB 33.138 33.138 39.812 -6.674 RESID 178 (N): H 9.014 9.014 7.988 1.026 RESID 179 (S): N 109.444 109.444 112.975 -3.531 RESID 179 (S): HA 3.945 3.945 4.738 -0.793 RESID 179 (S): CA 55.092 55.092 58.697 -3.605 RESID 179 (S): CB 59.118 59.118 64.597 -5.479 RESID 179 (S): H 7.482 7.482 8.420 -0.938 RESID 180 (E): N 120.035 120.035 123.146 -3.111 RESID 180 (E): HA 4.359 4.359 4.023 0.336 RESID 180 (E): CA 52.226 52.226 57.837 -5.611 RESID 180 (E): CB 28.439 28.439 29.592 -1.153 RESID 180 (E): H 7.936 7.936 8.528 -0.592 N HA C CA CB H RESID 102 (K): -5.498 0.019 ----- -3.691 -2.942 -0.667 RESID 103 (C): -3.906 0.254 ----- -8.973 7.395 -0.052 RESID 104 (Y): -1.634 0.499 ----- -1.449 -1.482 -0.197 RESID 105 (T): -2.248 0.030 ----- -2.905 -0.909 1.324 RESID 106 (C): -14.748 0.228 ----- -2.593 13.735 0.155 RESID 107 (K): -1.058 -0.047 ----- -2.667 -1.696 -0.145 RESID 108 (E): -0.499 0.143 ----- -4.633 -2.882 -0.321 RESID 109 (P): ----- 0.111 ----- -3.791 -2.274 ----- RESID 110 (M): 1.305 0.319 ----- -5.056 0.562 0.585 RESID 111 (T): -8.538 0.334 ----- -4.816 -2.348 0.554 RESID 112 (S): -6.250 -0.386 ----- -2.324 -4.090 -0.011 RESID 113 (A): -4.138 -0.117 ----- -3.406 -3.699 0.677 RESID 114 (S): 1.969 -0.085 ----- -1.612 -3.335 -0.285 RESID 115 (C): 4.217 0.497 ----- -5.760 13.586 -0.751 RESID 116 (R): -5.068 -0.018 ----- -3.876 -3.530 -0.413 RESID 117 (T): 2.489 -0.276 ----- -0.058 -6.482 -0.028 RESID 118 (I): 3.584 -0.056 ----- -1.879 -2.848 0.334 RESID 119 (T): 3.300 -0.175 ----- -2.579 -3.823 0.017 RESID 120 (R): 1.613 -0.382 ----- -2.369 -3.822 0.047 RESID 121 (C): 2.189 0.328 ----- -9.574 5.300 -0.037 RESID 122 (K): -0.489 0.053 ----- -2.285 -4.926 0.208 RESID 123 (P): ----- -0.123 ----- -1.694 -3.333 ----- RESID 124 (E): -5.023 0.050 ----- -2.847 -3.562 0.496 RESID 125 (D): 0.322 -0.251 ----- -1.787 -5.165 0.245 RESID 126 (T): 0.087 -0.041 ----- -3.391 -2.105 0.153 RESID 127 (A): 1.465 0.167 ----- -2.573 -0.341 0.808 RESID 128 (C): -2.987 0.692 ----- -9.189 3.083 0.410 RESID 129 (M): 5.787 0.702 ----- -3.114 -1.890 0.284 RESID 130 (T): 1.934 0.360 ----- -2.349 -2.851 0.445 RESID 131 (T): -0.160 -0.055 ----- -3.697 -3.606 0.803 RESID 132 (L): -1.957 0.079 ----- -1.560 -2.931 0.462 RESID 133 (V): 4.449 -0.385 ----- -0.662 -4.733 0.681 RESID 134 (T): -5.391 0.161 ----- -5.257 -1.210 -0.621 RESID 135 (V): -0.029 -0.304 ----- -2.840 -1.180 0.074 RESID 136 (E): 1.719 0.065 ----- -4.412 -2.838 0.088 RESID 137 (A): 3.842 -0.091 ----- -3.152 -2.058 0.120 RESID 138 (E): 0.445 -0.156 ----- -2.275 -3.284 0.356 RESID 139 (Y): 5.170 0.206 ----- -1.771 -1.074 0.026 RESID 140 (P): ----- -0.778 ----- -2.239 -2.560 ----- RESID 141 (F): 7.237 -0.201 ----- -2.536 -5.200 0.173 RESID 142 (N): -1.535 -0.362 ----- -1.808 -5.608 -0.038 RESID 143 (Q): -0.196 0.006 ----- -4.010 -2.854 -0.463 RESID 144 (S): 1.364 0.110 ----- -3.743 -3.406 -0.002 RESID 145 (P): ----- 0.049 ----- -2.605 -3.237 ----- RESID 146 (V): 1.314 -0.141 ----- -2.161 -4.167 -0.188 RESID 147 (V): -3.383 0.810 ----- -4.472 -2.932 1.017 RESID 148 (T): -7.775 0.285 ----- -3.105 -1.341 0.253 RESID 149 (R): -8.423 0.708 ----- -3.961 1.539 -1.042 RESID 150 (S): -5.506 0.090 ----- -2.228 -3.796 -0.104 RESID 151 (C): -0.843 0.604 ----- -4.606 14.521 -0.257 RESID 152 (S): -1.238 0.133 ----- -2.324 -2.983 0.391 RESID 153 (S): 1.742 0.324 ----- -2.867 -1.497 0.085 RESID 154 (S): 2.442 -0.093 ----- -3.749 -3.751 0.712 RESID 155 (C): 1.519 0.022 ----- -3.665 10.886 0.345 RESID 156 (V): 1.721 -0.081 ----- -2.902 -5.179 0.204 RESID 157 (A): 0.631 -0.544 ----- -2.615 -4.121 0.193 RESID 158 (T): 1.311 -0.147 ----- -2.457 -3.432 0.212 RESID 159 (D): 0.355 -0.146 ----- -3.547 -3.466 0.046 RESID 160 (P): ----- 0.014 ----- -2.632 -3.361 ----- RESID 161 (D): -1.444 0.136 ----- -3.030 -3.183 0.282 RESID 162 (S): 1.954 0.403 ----- -4.272 -1.994 -0.818 RESID 163 (I): 1.810 -0.086 ----- -2.653 -4.153 0.818 RESID 164 (G): -3.351 ----- ----- -2.164 ----- 0.001 RESID 165 (A): 2.551 0.240 ----- -3.361 -2.289 -0.439 RESID 166 (A): 0.342 -0.348 ----- -1.386 -2.486 0.139 RESID 167 (H): -7.187 0.689 ----- -4.375 -2.321 -0.121 RESID 168 (L): -3.400 0.132 ----- -3.200 -2.362 0.553 RESID 169 (I): -1.931 0.209 ----- -3.211 -1.452 0.045 RESID 170 (F): -2.015 0.296 ----- -5.333 -0.592 0.311 RESID 171 (C): -0.506 -0.099 ----- -5.707 12.654 0.238 RESID 172 (C): 2.423 -0.265 ----- -5.712 12.103 0.279 RESID 173 (F): 1.403 0.051 ----- -2.492 -2.777 0.215 RESID 174 (R): -1.342 0.198 ----- -3.616 -1.923 -0.376 RESID 175 (D): -3.669 0.133 ----- -2.730 -2.090 -0.335 RESID 176 (L): -3.874 -0.126 ----- -2.873 -4.826 0.610 RESID 177 (C): -2.720 0.375 ----- -6.630 14.602 -0.337 RESID 178 (N): 6.039 0.036 ----- -3.018 -6.674 1.026 RESID 179 (S): -3.531 -0.793 ----- -3.605 -5.479 -0.938 RESID 180 (E): -3.111 0.336 ----- -5.611 -1.153 -0.592 DATA CS_STAT_INFO N RMS: 3.853 ppm Count: 75 Average Difference: 0.710 +/- 3.812 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 81 Average Difference: -0.063 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.777 ppm Count: 80 Average Difference: 3.387 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 5.106 ppm Count: 79 Average Difference: 1.170 +/- 5.001 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 75 Average Difference: -0.106 +/- 0.460 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.614 4.248 RESID 101 (L): HA 4.634 4.634 4.571 0.063 RESID 101 (L): CA 51.876 51.876 54.644 -2.768 RESID 101 (L): CB 42.021 42.021 42.269 -0.248 RESID 101 (L): H 8.754 8.754 8.644 0.110 RESID 102 (K): N 121.006 121.006 126.532 -5.526 RESID 102 (K): HA 5.261 5.261 5.117 0.144 RESID 102 (K): CA 51.592 51.592 55.397 -3.805 RESID 102 (K): CB 32.019 32.019 35.124 -3.105 RESID 102 (K): H 7.879 7.879 8.670 -0.791 RESID 103 (C): N 117.708 117.708 121.296 -3.588 RESID 103 (C): HA 4.946 4.946 4.716 0.230 RESID 103 (C): CA 48.998 48.998 58.294 -9.296 RESID 103 (C): CB 38.912 38.912 31.465 7.447 RESID 103 (C): H 8.427 8.427 8.755 -0.328 RESID 104 (Y): N 121.098 121.098 122.962 -1.864 RESID 104 (Y): HA 5.136 5.136 4.740 0.396 RESID 104 (Y): CA 55.542 55.542 57.879 -2.337 RESID 104 (Y): CB 34.783 34.783 36.847 -2.064 RESID 104 (Y): H 8.442 8.442 8.867 -0.425 RESID 105 (T): N 110.634 110.634 113.688 -3.054 RESID 105 (T): HA 4.624 4.624 4.867 -0.243 RESID 105 (T): CA 57.375 57.375 60.337 -2.962 RESID 105 (T): CB 70.082 70.082 70.824 -0.742 RESID 105 (T): H 9.312 9.312 8.002 1.310 RESID 106 (C): N 109.134 109.134 125.834 -16.700 RESID 106 (C): HA 4.842 4.842 4.770 0.072 RESID 106 (C): CA 54.234 54.234 57.032 -2.798 RESID 106 (C): CB 43.098 43.098 29.165 13.933 RESID 106 (C): H 8.260 8.260 8.185 0.075 RESID 107 (K): N 120.821 120.821 120.947 -0.126 RESID 107 (K): HA 4.368 4.368 4.281 0.087 RESID 107 (K): CA 54.209 54.209 57.985 -3.776 RESID 107 (K): CB 30.567 30.567 32.461 -1.894 RESID 107 (K): H 8.624 8.624 8.555 0.069 RESID 108 (E): N 118.533 118.533 119.026 -0.493 RESID 108 (E): HA 4.728 4.728 4.706 0.022 RESID 108 (E): CA 49.712 49.712 53.507 -3.795 RESID 108 (E): CB 27.002 27.002 31.406 -4.404 RESID 108 (E): H 7.627 7.627 8.166 -0.539 RESID 109 (P): HA 4.557 4.557 4.409 0.148 RESID 109 (P): CA 59.633 59.633 63.177 -3.544 RESID 109 (P): CB 28.572 28.572 31.658 -3.086 RESID 110 (M): N 122.942 122.942 123.831 -0.889 RESID 110 (M): HA 4.827 4.827 4.729 0.098 RESID 110 (M): CA 51.502 51.502 53.883 -2.381 RESID 110 (M): CB 34.636 34.636 36.650 -2.014 RESID 110 (M): H 9.017 9.017 8.143 0.874 RESID 111 (T): N 110.520 110.520 114.333 -3.813 RESID 111 (T): HA 4.540 4.540 4.296 0.244 RESID 111 (T): CA 59.003 59.003 63.961 -4.958 RESID 111 (T): CB 66.636 66.636 69.130 -2.494 RESID 111 (T): H 8.300 8.300 8.505 -0.205 RESID 112 (S): N 115.512 115.512 117.463 -1.951 RESID 112 (S): HA 3.884 3.884 4.509 -0.625 RESID 112 (S): CA 57.909 57.909 58.830 -0.921 RESID 112 (S): CB 59.416 59.416 63.169 -3.753 RESID 112 (S): H 8.800 8.800 8.535 0.265 RESID 113 (A): N 118.939 118.939 123.457 -4.518 RESID 113 (A): HA 4.011 4.011 4.460 -0.449 RESID 113 (A): CA 51.061 51.061 50.903 0.158 RESID 113 (A): CB 15.544 15.544 18.383 -2.839 RESID 113 (A): H 8.331 8.331 7.533 0.798 RESID 114 (S): N 110.843 110.843 119.497 -8.654 RESID 114 (S): HA 4.515 4.515 4.146 0.369 RESID 114 (S): CA 55.891 55.891 59.070 -3.179 RESID 114 (S): CB 61.376 61.376 63.517 -2.141 RESID 114 (S): H 7.561 7.561 8.310 -0.749 RESID 115 (C): N 124.537 124.537 129.539 -5.002 RESID 115 (C): HA 5.081 5.081 4.391 0.690 RESID 115 (C): CA 53.227 53.227 58.814 -5.587 RESID 115 (C): CB 41.064 41.064 24.417 16.647 RESID 115 (C): H 7.576 7.576 9.131 -1.555 RESID 116 (R): N 121.872 121.872 124.787 -2.915 RESID 116 (R): HA 4.495 4.495 4.516 -0.021 RESID 116 (R): CA 51.903 51.903 55.199 -3.296 RESID 116 (R): CB 28.608 28.608 31.144 -2.536 RESID 116 (R): H 7.869 7.869 8.059 -0.190 RESID 117 (T): N 119.541 119.541 115.819 3.722 RESID 117 (T): HA 4.311 4.311 4.570 -0.259 RESID 117 (T): CA 61.472 61.472 61.562 -0.090 RESID 117 (T): CB 65.543 65.543 70.324 -4.781 RESID 117 (T): H 8.309 8.309 8.118 0.191 RESID 118 (I): N 129.953 129.953 127.066 2.887 RESID 118 (I): HA 3.924 3.924 3.900 0.024 RESID 118 (I): CA 60.351 60.351 61.862 -1.511 RESID 118 (I): CB 34.735 34.735 37.473 -2.738 RESID 118 (I): H 8.949 8.949 8.840 0.109 RESID 119 (T): N 126.753 126.753 123.629 3.124 RESID 119 (T): HA 4.475 4.475 4.647 -0.172 RESID 119 (T): CA 58.200 58.200 60.471 -2.271 RESID 119 (T): CB 67.794 67.794 71.606 -3.812 RESID 119 (T): H 8.711 8.711 8.369 0.342 RESID 120 (R): N 126.298 126.298 124.876 1.422 RESID 120 (R): HA 4.293 4.293 4.506 -0.213 RESID 120 (R): CA 53.380 53.380 55.771 -2.391 RESID 120 (R): CB 26.640 26.640 30.388 -3.748 RESID 120 (R): H 8.549 8.549 8.510 0.039 RESID 121 (C): N 125.959 125.959 123.640 2.319 RESID 121 (C): HA 4.774 4.774 4.436 0.338 RESID 121 (C): CA 48.887 48.887 58.590 -9.703 RESID 121 (C): CB 33.669 33.669 28.264 5.405 RESID 121 (C): H 8.747 8.747 8.672 0.075 RESID 122 (K): N 119.892 119.892 120.795 -0.903 RESID 122 (K): HA 4.489 4.489 4.461 0.028 RESID 122 (K): CA 52.781 52.781 55.032 -2.251 RESID 122 (K): CB 27.458 27.458 32.370 -4.912 RESID 122 (K): H 8.576 8.576 8.381 0.195 RESID 123 (P): HA 4.249 4.249 4.393 -0.144 RESID 123 (P): CA 63.009 63.009 64.666 -1.657 RESID 123 (P): CB 28.688 28.688 32.060 -3.372 RESID 124 (E): N 112.877 112.877 117.768 -4.891 RESID 124 (E): HA 4.222 4.222 4.186 0.036 RESID 124 (E): CA 54.020 54.020 56.629 -2.609 RESID 124 (E): CB 25.773 25.773 29.368 -3.595 RESID 124 (E): H 8.892 8.892 8.373 0.519 RESID 125 (D): N 120.983 120.983 119.921 1.062 RESID 125 (D): HA 4.514 4.514 4.753 -0.239 RESID 125 (D): CA 53.162 53.162 54.797 -1.635 RESID 125 (D): CB 37.075 37.075 42.209 -5.134 RESID 125 (D): H 7.675 7.675 7.396 0.279 RESID 126 (T): N 110.714 110.714 110.215 0.499 RESID 126 (T): HA 4.445 4.445 4.467 -0.022 RESID 126 (T): CA 57.795 57.795 61.276 -3.481 RESID 126 (T): CB 68.080 68.080 70.005 -1.925 RESID 126 (T): H 8.139 8.139 7.987 0.152 RESID 127 (A): N 123.060 123.060 122.758 0.302 RESID 127 (A): HA 4.969 4.969 4.616 0.353 RESID 127 (A): CA 47.826 47.826 51.015 -3.189 RESID 127 (A): CB 21.011 21.011 20.864 0.147 RESID 127 (A): H 8.408 8.408 7.614 0.794 RESID 128 (C): N 115.816 115.816 119.577 -3.761 RESID 128 (C): HA 5.405 5.405 4.550 0.855 RESID 128 (C): CA 49.138 49.138 59.006 -9.868 RESID 128 (C): CB 33.728 33.728 29.296 4.432 RESID 128 (C): H 8.764 8.764 8.346 0.418 RESID 129 (M): N 126.078 126.078 118.966 7.112 RESID 129 (M): HA 5.485 5.485 4.842 0.643 RESID 129 (M): CA 51.630 51.630 55.132 -3.502 RESID 129 (M): CB 35.308 35.308 37.237 -1.929 RESID 129 (M): H 9.366 9.366 8.748 0.618 RESID 130 (T): N 123.706 123.706 119.742 3.964 RESID 130 (T): HA 5.177 5.177 5.104 0.073 RESID 130 (T): CA 59.260 59.260 61.092 -1.832 RESID 130 (T): CB 68.549 68.549 72.108 -3.558 RESID 130 (T): H 8.903 8.903 8.032 0.871 RESID 131 (T): N 123.644 123.644 119.456 4.188 RESID 131 (T): HA 5.110 5.110 4.980 0.130 RESID 131 (T): CA 58.370 58.370 61.691 -3.321 RESID 131 (T): CB 66.519 66.519 70.573 -4.054 RESID 131 (T): H 9.284 9.284 8.575 0.709 RESID 132 (L): N 128.357 128.357 125.449 2.908 RESID 132 (L): HA 4.783 4.783 4.946 -0.163 RESID 132 (L): CA 51.904 51.904 54.198 -2.294 RESID 132 (L): CB 40.772 40.772 43.122 -2.350 RESID 132 (L): H 9.113 9.113 8.459 0.654 RESID 133 (V): N 126.345 126.345 124.481 1.864 RESID 133 (V): HA 4.117 4.117 4.121 -0.004 RESID 133 (V): CA 59.945 59.945 62.043 -2.098 RESID 133 (V): CB 29.536 29.536 33.174 -3.638 RESID 133 (V): H 8.634 8.634 8.893 -0.259 RESID 134 (T): N 116.526 116.526 110.951 5.575 RESID 134 (T): HA 4.470 4.470 4.467 0.003 RESID 134 (T): CA 58.365 58.365 61.004 -2.639 RESID 134 (T): CB 66.576 66.576 70.502 -3.927 RESID 134 (T): H 7.962 7.962 7.677 0.285 RESID 135 (V): N 121.426 121.426 115.502 5.924 RESID 135 (V): HA 4.285 4.285 4.417 -0.132 RESID 135 (V): CA 58.622 58.622 60.766 -2.144 RESID 135 (V): CB 30.236 30.236 32.374 -2.138 RESID 135 (V): H 8.161 8.161 8.185 -0.024 RESID 136 (E): N 123.625 123.625 127.310 -3.685 RESID 136 (E): HA 4.347 4.347 4.090 0.257 RESID 136 (E): CA 53.312 53.312 57.474 -4.162 RESID 136 (E): CB 26.839 26.839 29.581 -2.742 RESID 136 (E): H 8.417 8.417 8.549 -0.132 RESID 137 (A): N 125.048 125.048 126.417 -1.369 RESID 137 (A): HA 4.443 4.443 4.148 0.295 RESID 137 (A): CA 49.144 49.144 51.750 -2.606 RESID 137 (A): CB 16.981 16.981 19.119 -2.138 RESID 137 (A): H 8.310 8.310 7.948 0.362 RESID 138 (E): N 118.662 118.662 117.616 1.046 RESID 138 (E): HA 4.449 4.449 4.293 0.156 RESID 138 (E): CA 52.265 52.265 54.065 -1.800 RESID 138 (E): CB 28.150 28.150 30.788 -2.638 RESID 138 (E): H 8.108 8.108 7.409 0.699 RESID 139 (Y): N 123.909 123.909 122.814 1.095 RESID 139 (Y): HA 4.102 4.102 5.044 -0.942 RESID 139 (Y): CA 53.598 53.598 54.927 -1.329 RESID 139 (Y): CB 36.271 36.271 37.767 -1.496 RESID 139 (Y): H 8.372 8.372 8.425 -0.053 RESID 140 (P): HA 3.394 3.394 4.895 -1.501 RESID 140 (P): CA 60.263 60.263 63.124 -2.861 RESID 140 (P): CB 29.852 29.852 32.240 -2.388 RESID 141 (F): N 123.353 123.353 115.670 7.683 RESID 141 (F): HA 4.536 4.536 4.944 -0.408 RESID 141 (F): CA 55.133 55.133 56.767 -1.634 RESID 141 (F): CB 35.108 35.108 40.293 -5.185 RESID 141 (F): H 8.304 8.304 8.420 -0.116 RESID 142 (N): N 118.075 118.075 117.813 0.262 RESID 142 (N): HA 4.660 4.660 4.670 -0.010 RESID 142 (N): CA 50.245 50.245 50.739 -0.494 RESID 142 (N): CB 35.363 35.363 41.162 -5.799 RESID 142 (N): H 8.285 8.285 8.462 -0.177 RESID 143 (Q): N 119.628 119.628 117.459 2.169 RESID 143 (Q): HA 4.380 4.380 4.176 0.204 RESID 143 (Q): CA 52.792 52.792 57.029 -4.237 RESID 143 (Q): CB 26.579 26.579 28.869 -2.289 RESID 143 (Q): H 8.156 8.156 8.259 -0.103 RESID 144 (S): N 117.221 117.221 116.830 0.391 RESID 144 (S): HA 4.830 4.830 4.688 0.142 RESID 144 (S): CA 53.218 53.218 55.784 -2.566 RESID 144 (S): CB 60.633 60.633 64.239 -3.606 RESID 144 (S): H 8.248 8.248 7.773 0.475 RESID 145 (P): HA 4.476 4.476 4.481 -0.005 RESID 145 (P): CA 60.083 60.083 62.610 -2.527 RESID 145 (P): CB 29.352 29.352 32.490 -3.138 RESID 146 (V): N 120.050 120.050 119.202 0.848 RESID 146 (V): HA 4.305 4.305 4.293 0.012 RESID 146 (V): CA 58.265 58.265 61.524 -3.259 RESID 146 (V): CB 30.081 30.081 32.210 -2.129 RESID 146 (V): H 8.218 8.218 8.304 -0.086 RESID 147 (V): N 117.271 117.271 122.770 -5.499 RESID 147 (V): HA 5.691 5.691 4.978 0.713 RESID 147 (V): CA 55.388 55.388 59.451 -4.063 RESID 147 (V): CB 32.761 32.761 34.917 -2.156 RESID 147 (V): H 9.077 9.077 8.169 0.908 RESID 148 (T): N 107.103 107.103 115.958 -8.855 RESID 148 (T): HA 4.906 4.906 4.676 0.230 RESID 148 (T): CA 58.020 58.020 61.024 -3.004 RESID 148 (T): CB 67.765 67.765 70.812 -3.047 RESID 148 (T): H 8.442 8.442 8.355 0.087 RESID 149 (R): N 120.370 120.370 128.068 -7.698 RESID 149 (R): HA 5.631 5.631 5.091 0.540 RESID 149 (R): CA 51.979 51.979 55.212 -3.233 RESID 149 (R): CB 33.261 33.261 32.979 0.282 RESID 149 (R): H 7.623 7.623 8.707 -1.084 RESID 150 (S): N 113.789 113.789 118.451 -4.662 RESID 150 (S): HA 4.790 4.790 4.832 -0.042 RESID 150 (S): CA 54.647 54.647 56.619 -1.972 RESID 150 (S): CB 63.412 63.412 66.598 -3.186 RESID 150 (S): H 8.709 8.709 8.884 -0.175 RESID 151 (C): N 120.824 120.824 121.171 -0.347 RESID 151 (C): HA 5.141 5.141 4.496 0.645 RESID 151 (C): CA 55.095 55.095 59.815 -4.720 RESID 151 (C): CB 42.021 42.021 27.623 14.398 RESID 151 (C): H 8.473 8.473 8.638 -0.165 RESID 152 (S): N 115.253 115.253 115.629 -0.376 RESID 152 (S): HA 4.834 4.834 4.717 0.117 RESID 152 (S): CA 54.771 54.771 57.054 -2.283 RESID 152 (S): CB 62.761 62.761 65.325 -2.564 RESID 152 (S): H 9.052 9.052 8.636 0.416 RESID 153 (S): N 120.787 120.787 116.165 4.622 RESID 153 (S): HA 4.930 4.930 4.710 0.220 RESID 153 (S): CA 55.479 55.479 57.848 -2.369 RESID 153 (S): CB 61.137 61.137 63.109 -1.972 RESID 153 (S): H 8.783 8.783 8.790 -0.007 RESID 154 (S): N 117.808 117.808 115.336 2.472 RESID 154 (S): HA 4.555 4.555 4.716 -0.161 RESID 154 (S): CA 54.084 54.084 57.771 -3.687 RESID 154 (S): CB 60.141 60.141 64.456 -4.315 RESID 154 (S): H 8.300 8.300 7.626 0.674 RESID 155 (C): N 125.978 125.978 124.996 0.982 RESID 155 (C): HA 4.372 4.372 4.397 -0.025 RESID 155 (C): CA 55.638 55.638 59.741 -4.103 RESID 155 (C): CB 37.300 37.300 24.903 12.397 RESID 155 (C): H 8.668 8.668 8.681 -0.013 RESID 156 (V): N 129.527 129.527 126.796 2.731 RESID 156 (V): HA 4.165 4.165 4.295 -0.130 RESID 156 (V): CA 58.943 58.943 61.201 -2.258 RESID 156 (V): CB 30.381 30.381 35.838 -5.457 RESID 156 (V): H 8.239 8.239 8.172 0.067 RESID 157 (A): N 130.280 130.280 129.218 1.062 RESID 157 (A): HA 4.142 4.142 4.454 -0.312 RESID 157 (A): CA 49.047 49.047 52.144 -3.096 RESID 157 (A): CB 16.567 16.567 19.110 -2.543 RESID 157 (A): H 8.414 8.414 8.507 -0.093 RESID 158 (T): N 115.127 115.127 121.837 -6.710 RESID 158 (T): HA 4.214 4.214 4.266 -0.052 RESID 158 (T): CA 59.207 59.207 62.964 -3.757 RESID 158 (T): CB 66.814 66.814 68.504 -1.690 RESID 158 (T): H 8.219 8.219 8.482 -0.263 RESID 159 (D): N 125.274 125.274 124.720 0.554 RESID 159 (D): HA 4.858 4.858 4.924 -0.066 RESID 159 (D): CA 49.315 49.315 51.817 -2.502 RESID 159 (D): CB 38.260 38.260 43.094 -4.834 RESID 159 (D): H 8.548 8.548 7.867 0.681 RESID 160 (P): HA 4.380 4.380 4.486 -0.106 RESID 160 (P): CA 61.319 61.319 63.749 -2.430 RESID 160 (P): CB 29.002 29.002 32.346 -3.344 RESID 161 (D): N 116.981 116.981 118.367 -1.386 RESID 161 (D): HA 4.709 4.709 4.671 0.038 RESID 161 (D): CA 51.383 51.383 54.491 -3.108 RESID 161 (D): CB 37.609 37.609 40.684 -3.075 RESID 161 (D): H 8.402 8.402 8.323 0.079 RESID 162 (S): N 115.678 115.678 111.666 4.012 RESID 162 (S): HA 4.477 4.477 4.170 0.307 RESID 162 (S): CA 55.371 55.371 58.970 -3.599 RESID 162 (S): CB 60.763 60.763 62.829 -2.066 RESID 162 (S): H 7.865 7.865 8.269 -0.404 RESID 163 (I): N 122.425 122.425 120.221 2.204 RESID 163 (I): HA 4.190 4.190 4.283 -0.093 RESID 163 (I): CA 58.539 58.539 61.292 -2.753 RESID 163 (I): CB 35.563 35.563 37.168 -1.605 RESID 163 (I): H 8.098 8.098 7.706 0.392 RESID 164 (G): N 112.830 112.830 110.055 2.775 RESID 164 (G): CA 42.342 42.342 45.442 -3.100 RESID 164 (G): H 8.564 8.564 7.419 1.145 RESID 165 (A): N 123.606 123.606 125.451 -1.845 RESID 165 (A): HA 4.318 4.318 3.545 0.773 RESID 165 (A): CA 49.188 49.188 52.502 -3.313 RESID 165 (A): CB 16.158 16.158 18.089 -1.931 RESID 165 (A): H 7.901 7.901 8.165 -0.264 RESID 166 (A): N 122.736 122.736 123.203 -0.467 RESID 166 (A): HA 4.232 4.232 4.432 -0.200 RESID 166 (A): CA 49.778 49.778 51.051 -1.273 RESID 166 (A): CB 16.171 16.171 18.984 -2.813 RESID 166 (A): H 8.243 8.243 8.075 0.168 RESID 167 (H): N 114.237 114.237 116.536 -2.299 RESID 167 (H): HA 4.987 4.987 4.417 0.570 RESID 167 (H): CA 51.148 51.148 54.901 -3.753 RESID 167 (H): CB 27.221 27.221 30.507 -3.286 RESID 167 (H): H 7.931 7.931 7.301 0.630 RESID 168 (L): N 123.034 123.034 122.096 0.938 RESID 168 (L): HA 4.480 4.480 4.567 -0.087 RESID 168 (L): CA 52.044 52.044 54.766 -2.721 RESID 168 (L): CB 40.719 40.719 42.204 -1.485 RESID 168 (L): H 8.371 8.371 7.966 0.405 RESID 169 (I): N 121.493 121.493 125.231 -3.738 RESID 169 (I): HA 4.907 4.907 4.831 0.076 RESID 169 (I): CA 56.856 56.856 60.657 -3.801 RESID 169 (I): CB 37.464 37.464 38.746 -1.282 RESID 169 (I): H 8.097 8.097 8.520 -0.423 RESID 170 (F): N 125.500 125.500 129.119 -3.619 RESID 170 (F): HA 4.930 4.930 4.792 0.138 RESID 170 (F): CA 52.803 52.803 56.687 -3.884 RESID 170 (F): CB 38.773 38.773 40.180 -1.407 RESID 170 (F): H 9.246 9.246 8.242 1.004 RESID 171 (C): N 118.630 118.630 118.677 -0.047 RESID 171 (C): HA 5.361 5.361 4.930 0.431 RESID 171 (C): CA 49.869 49.869 56.046 -6.177 RESID 171 (C): CB 42.371 42.371 30.030 12.341 RESID 171 (C): H 8.577 8.577 8.552 0.025 RESID 172 (C): N 118.255 118.255 115.349 2.906 RESID 172 (C): HA 4.459 4.459 4.678 -0.219 RESID 172 (C): CA 51.892 51.892 57.682 -5.790 RESID 172 (C): CB 41.131 41.131 28.986 12.145 RESID 172 (C): H 8.679 8.679 8.367 0.312 RESID 173 (F): N 119.428 119.428 118.927 0.501 RESID 173 (F): HA 5.148 5.148 4.985 0.163 RESID 173 (F): CA 55.243 55.243 57.766 -2.523 RESID 173 (F): CB 37.440 37.440 40.145 -2.705 RESID 173 (F): H 8.810 8.810 8.474 0.336 RESID 174 (R): N 119.247 119.247 120.723 -1.476 RESID 174 (R): HA 4.774 4.774 4.615 0.159 RESID 174 (R): CA 51.136 51.136 54.944 -3.808 RESID 174 (R): CB 31.229 31.229 33.908 -2.679 RESID 174 (R): H 7.450 7.450 7.756 -0.306 RESID 175 (D): N 119.844 119.844 123.513 -3.669 RESID 175 (D): HA 4.846 4.846 4.820 0.026 RESID 175 (D): CA 52.514 52.514 55.300 -2.786 RESID 175 (D): CB 38.535 38.535 40.463 -1.928 RESID 175 (D): H 8.290 8.290 8.622 -0.332 RESID 176 (L): N 114.448 114.448 119.033 -4.585 RESID 176 (L): HA 3.344 3.344 3.768 -0.424 RESID 176 (L): CA 52.139 52.139 55.304 -3.165 RESID 176 (L): CB 33.886 33.886 38.959 -5.073 RESID 176 (L): H 9.298 9.298 8.679 0.619 RESID 177 (C): N 112.101 112.101 115.330 -3.229 RESID 177 (C): HA 4.547 4.547 4.242 0.305 RESID 177 (C): CA 53.532 53.532 60.105 -6.573 RESID 177 (C): CB 41.582 41.582 27.252 14.330 RESID 177 (C): H 7.834 7.834 7.917 -0.083 RESID 178 (N): N 122.157 122.157 119.004 3.153 RESID 178 (N): HA 4.778 4.778 4.850 -0.072 RESID 178 (N): CA 49.564 49.564 52.339 -2.775 RESID 178 (N): CB 33.138 33.138 40.153 -7.015 RESID 178 (N): H 9.014 9.014 7.952 1.062 RESID 179 (S): N 109.444 109.444 115.066 -5.622 RESID 179 (S): HA 3.945 3.945 4.188 -0.243 RESID 179 (S): CA 55.092 55.092 58.020 -2.928 RESID 179 (S): CB 59.118 59.118 63.762 -4.644 RESID 179 (S): H 7.482 7.482 8.664 -1.182 RESID 180 (E): N 120.035 120.035 121.774 -1.739 RESID 180 (E): HA 4.359 4.359 4.378 -0.019 RESID 180 (E): CA 52.226 52.226 56.026 -3.800 RESID 180 (E): CB 28.439 28.439 30.581 -2.143 RESID 180 (E): H 7.936 7.936 8.190 -0.254 N HA C CA CB H RESID 102 (K): -5.526 0.144 ----- -3.805 -3.105 -0.791 RESID 103 (C): -3.588 0.230 ----- -9.296 7.447 -0.328 RESID 104 (Y): -1.864 0.396 ----- -2.337 -2.064 -0.425 RESID 105 (T): -3.054 -0.243 ----- -2.962 -0.742 1.310 RESID 106 (C): -16.700 0.072 ----- -2.798 13.933 0.075 RESID 107 (K): -0.126 0.087 ----- -3.776 -1.894 0.069 RESID 108 (E): -0.493 0.022 ----- -3.795 -4.404 -0.539 RESID 109 (P): ----- 0.148 ----- -3.544 -3.086 ----- RESID 110 (M): -0.889 0.098 ----- -2.381 -2.014 0.874 RESID 111 (T): -3.813 0.244 ----- -4.958 -2.494 -0.205 RESID 112 (S): -1.951 -0.625 ----- -0.921 -3.753 0.265 RESID 113 (A): -4.518 -0.449 ----- 0.158 -2.839 0.798 RESID 114 (S): -8.654 0.369 ----- -3.179 -2.141 -0.749 RESID 115 (C): -5.002 0.690 ----- -5.587 16.647 -1.555 RESID 116 (R): -2.915 -0.021 ----- -3.296 -2.536 -0.190 RESID 117 (T): 3.722 -0.259 ----- -0.090 -4.781 0.191 RESID 118 (I): 2.887 0.024 ----- -1.511 -2.738 0.109 RESID 119 (T): 3.124 -0.172 ----- -2.271 -3.812 0.342 RESID 120 (R): 1.422 -0.213 ----- -2.391 -3.748 0.039 RESID 121 (C): 2.319 0.338 ----- -9.703 5.405 0.075 RESID 122 (K): -0.903 0.028 ----- -2.251 -4.912 0.195 RESID 123 (P): ----- -0.144 ----- -1.657 -3.372 ----- RESID 124 (E): -4.891 0.036 ----- -2.609 -3.595 0.519 RESID 125 (D): 1.062 -0.239 ----- -1.635 -5.134 0.279 RESID 126 (T): 0.499 -0.022 ----- -3.481 -1.925 0.152 RESID 127 (A): 0.302 0.353 ----- -3.189 0.147 0.794 RESID 128 (C): -3.761 0.855 ----- -9.868 4.432 0.418 RESID 129 (M): 7.112 0.643 ----- -3.502 -1.929 0.618 RESID 130 (T): 3.964 0.073 ----- -1.832 -3.558 0.871 RESID 131 (T): 4.188 0.130 ----- -3.321 -4.054 0.709 RESID 132 (L): 2.908 -0.163 ----- -2.294 -2.350 0.654 RESID 133 (V): 1.864 -0.004 ----- -2.098 -3.638 -0.259 RESID 134 (T): 5.575 0.003 ----- -2.639 -3.927 0.285 RESID 135 (V): 5.924 -0.132 ----- -2.144 -2.138 -0.024 RESID 136 (E): -3.685 0.257 ----- -4.162 -2.742 -0.132 RESID 137 (A): -1.369 0.295 ----- -2.606 -2.138 0.362 RESID 138 (E): 1.046 0.156 ----- -1.800 -2.638 0.699 RESID 139 (Y): 1.095 -0.942 ----- -1.329 -1.496 -0.053 RESID 140 (P): ----- -1.501 ----- -2.861 -2.388 ----- RESID 141 (F): 7.683 -0.408 ----- -1.634 -5.185 -0.116 RESID 142 (N): 0.262 -0.010 ----- -0.494 -5.799 -0.177 RESID 143 (Q): 2.169 0.204 ----- -4.237 -2.289 -0.103 RESID 144 (S): 0.391 0.142 ----- -2.566 -3.606 0.475 RESID 145 (P): ----- -0.005 ----- -2.527 -3.138 ----- RESID 146 (V): 0.848 0.012 ----- -3.259 -2.129 -0.086 RESID 147 (V): -5.499 0.713 ----- -4.063 -2.156 0.908 RESID 148 (T): -8.855 0.230 ----- -3.004 -3.047 0.087 RESID 149 (R): -7.698 0.540 ----- -3.233 0.282 -1.084 RESID 150 (S): -4.662 -0.042 ----- -1.972 -3.186 -0.175 RESID 151 (C): -0.347 0.645 ----- -4.720 14.398 -0.165 RESID 152 (S): -0.376 0.117 ----- -2.283 -2.564 0.416 RESID 153 (S): 4.622 0.220 ----- -2.369 -1.972 -0.007 RESID 154 (S): 2.472 -0.161 ----- -3.687 -4.315 0.674 RESID 155 (C): 0.982 -0.025 ----- -4.103 12.397 -0.013 RESID 156 (V): 2.731 -0.130 ----- -2.258 -5.457 0.067 RESID 157 (A): 1.062 -0.312 ----- -3.096 -2.543 -0.093 RESID 158 (T): -6.710 -0.052 ----- -3.757 -1.690 -0.263 RESID 159 (D): 0.554 -0.066 ----- -2.502 -4.834 0.681 RESID 160 (P): ----- -0.106 ----- -2.430 -3.344 ----- RESID 161 (D): -1.386 0.038 ----- -3.108 -3.075 0.079 RESID 162 (S): 4.012 0.307 ----- -3.599 -2.066 -0.404 RESID 163 (I): 2.204 -0.093 ----- -2.753 -1.605 0.392 RESID 164 (G): 2.775 ----- ----- -3.100 ----- 1.145 RESID 165 (A): -1.845 0.773 ----- -3.313 -1.931 -0.264 RESID 166 (A): -0.467 -0.200 ----- -1.273 -2.813 0.168 RESID 167 (H): -2.299 0.570 ----- -3.753 -3.286 0.630 RESID 168 (L): 0.938 -0.087 ----- -2.721 -1.485 0.405 RESID 169 (I): -3.738 0.076 ----- -3.801 -1.282 -0.423 RESID 170 (F): -3.619 0.138 ----- -3.884 -1.407 1.004 RESID 171 (C): -0.047 0.431 ----- -6.177 12.341 0.025 RESID 172 (C): 2.906 -0.219 ----- -5.790 12.145 0.312 RESID 173 (F): 0.501 0.163 ----- -2.523 -2.705 0.336 RESID 174 (R): -1.476 0.159 ----- -3.808 -2.679 -0.306 RESID 175 (D): -3.669 0.026 ----- -2.786 -1.928 -0.332 RESID 176 (L): -4.585 -0.424 ----- -3.165 -5.073 0.619 RESID 177 (C): -3.229 0.305 ----- -6.573 14.330 -0.083 RESID 178 (N): 3.153 -0.072 ----- -2.775 -7.015 1.062 RESID 179 (S): -5.622 -0.243 ----- -2.928 -4.644 -1.182 RESID 180 (E): -1.739 -0.019 ----- -3.800 -2.143 -0.254 DATA CS_STAT_INFO N RMS: 4.108 ppm Count: 75 Average Difference: 0.641 +/- 4.085 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 81 Average Difference: -0.049 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.642 ppm Count: 80 Average Difference: 3.204 +/- 1.743 ppm DATA CS_STAT_INFO CB RMS: 5.219 ppm Count: 79 Average Difference: 1.099 +/- 5.135 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 75 Average Difference: -0.127 +/- 0.532 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.786 4.076 RESID 101 (L): HA 4.634 4.634 4.580 0.054 RESID 101 (L): CA 51.876 51.876 54.643 -2.767 RESID 101 (L): CB 42.021 42.021 42.307 -0.286 RESID 101 (L): H 8.754 8.754 8.635 0.119 RESID 102 (K): N 121.006 121.006 125.581 -4.575 RESID 102 (K): HA 5.261 5.261 5.227 0.034 RESID 102 (K): CA 51.592 51.592 54.859 -3.267 RESID 102 (K): CB 32.019 32.019 35.506 -3.487 RESID 102 (K): H 7.879 7.879 8.246 -0.367 RESID 103 (C): N 117.708 117.708 121.071 -3.363 RESID 103 (C): HA 4.946 4.946 4.714 0.232 RESID 103 (C): CA 48.998 48.998 58.444 -9.447 RESID 103 (C): CB 38.912 38.912 31.142 7.770 RESID 103 (C): H 8.427 8.427 8.568 -0.141 RESID 104 (Y): N 121.098 121.098 122.938 -1.840 RESID 104 (Y): HA 5.136 5.136 4.560 0.576 RESID 104 (Y): CA 55.542 55.542 58.554 -3.012 RESID 104 (Y): CB 34.783 34.783 36.809 -2.026 RESID 104 (Y): H 8.442 8.442 8.872 -0.430 RESID 105 (T): N 110.634 110.634 114.133 -3.499 RESID 105 (T): HA 4.624 4.624 4.809 -0.185 RESID 105 (T): CA 57.375 57.375 60.091 -2.716 RESID 105 (T): CB 70.082 70.082 70.894 -0.812 RESID 105 (T): H 9.312 9.312 8.123 1.189 RESID 106 (C): N 109.134 109.134 123.510 -14.376 RESID 106 (C): HA 4.842 4.842 4.718 0.124 RESID 106 (C): CA 54.234 54.234 57.322 -3.088 RESID 106 (C): CB 43.098 43.098 29.587 13.511 RESID 106 (C): H 8.260 8.260 8.800 -0.540 RESID 107 (K): N 120.821 120.821 120.671 0.150 RESID 107 (K): HA 4.368 4.368 4.420 -0.052 RESID 107 (K): CA 54.209 54.209 56.907 -2.699 RESID 107 (K): CB 30.567 30.567 32.644 -2.077 RESID 107 (K): H 8.624 8.624 8.616 0.008 RESID 108 (E): N 118.533 118.533 119.761 -1.228 RESID 108 (E): HA 4.728 4.728 4.728 -0.000 RESID 108 (E): CA 49.712 49.712 53.605 -3.893 RESID 108 (E): CB 27.002 27.002 29.794 -2.792 RESID 108 (E): H 7.627 7.627 8.178 -0.551 RESID 109 (P): HA 4.557 4.557 4.485 0.072 RESID 109 (P): CA 59.633 59.633 63.436 -3.803 RESID 109 (P): CB 28.572 28.572 30.925 -2.353 RESID 110 (M): N 122.942 122.942 118.600 4.342 RESID 110 (M): HA 4.827 4.827 4.600 0.227 RESID 110 (M): CA 51.502 51.502 55.474 -3.973 RESID 110 (M): CB 34.636 34.636 33.695 0.941 RESID 110 (M): H 9.017 9.017 8.429 0.588 RESID 111 (T): N 110.520 110.520 116.936 -6.416 RESID 111 (T): HA 4.540 4.540 4.117 0.423 RESID 111 (T): CA 59.003 59.003 63.329 -4.326 RESID 111 (T): CB 66.636 66.636 69.806 -3.170 RESID 111 (T): H 8.300 8.300 7.769 0.531 RESID 112 (S): N 115.512 115.512 122.152 -6.640 RESID 112 (S): HA 3.884 3.884 4.330 -0.446 RESID 112 (S): CA 57.909 57.909 58.108 -0.199 RESID 112 (S): CB 59.416 59.416 63.007 -3.591 RESID 112 (S): H 8.800 8.800 8.757 0.043 RESID 113 (A): N 118.939 118.939 123.407 -4.468 RESID 113 (A): HA 4.011 4.011 4.127 -0.116 RESID 113 (A): CA 51.061 51.061 52.486 -1.425 RESID 113 (A): CB 15.544 15.544 19.186 -3.642 RESID 113 (A): H 8.331 8.331 7.176 1.155 RESID 114 (S): N 110.843 110.843 115.492 -4.649 RESID 114 (S): HA 4.515 4.515 4.131 0.384 RESID 114 (S): CA 55.891 55.891 60.659 -4.768 RESID 114 (S): CB 61.376 61.376 63.155 -1.779 RESID 114 (S): H 7.561 7.561 8.372 -0.811 RESID 115 (C): N 124.537 124.537 115.645 8.892 RESID 115 (C): HA 5.081 5.081 4.244 0.837 RESID 115 (C): CA 53.227 53.227 59.235 -6.008 RESID 115 (C): CB 41.064 41.064 25.842 15.222 RESID 115 (C): H 7.576 7.576 8.598 -1.022 RESID 116 (R): N 121.872 121.872 119.332 2.540 RESID 116 (R): HA 4.495 4.495 4.622 -0.127 RESID 116 (R): CA 51.903 51.903 54.773 -2.870 RESID 116 (R): CB 28.608 28.608 30.826 -2.218 RESID 116 (R): H 7.869 7.869 8.091 -0.222 RESID 117 (T): N 119.541 119.541 116.536 3.005 RESID 117 (T): HA 4.311 4.311 4.674 -0.363 RESID 117 (T): CA 61.472 61.472 60.324 1.148 RESID 117 (T): CB 65.543 65.543 72.082 -6.539 RESID 117 (T): H 8.309 8.309 8.368 -0.059 RESID 118 (I): N 129.953 129.953 124.531 5.422 RESID 118 (I): HA 3.924 3.924 3.717 0.207 RESID 118 (I): CA 60.351 60.351 62.188 -1.837 RESID 118 (I): CB 34.735 34.735 37.255 -2.520 RESID 118 (I): H 8.949 8.949 8.582 0.367 RESID 119 (T): N 126.753 126.753 123.126 3.627 RESID 119 (T): HA 4.475 4.475 4.612 -0.137 RESID 119 (T): CA 58.200 58.200 60.744 -2.544 RESID 119 (T): CB 67.794 67.794 71.853 -4.059 RESID 119 (T): H 8.711 8.711 8.186 0.525 RESID 120 (R): N 126.298 126.298 124.833 1.465 RESID 120 (R): HA 4.293 4.293 4.517 -0.224 RESID 120 (R): CA 53.380 53.380 55.739 -2.359 RESID 120 (R): CB 26.640 26.640 30.270 -3.631 RESID 120 (R): H 8.549 8.549 8.564 -0.015 RESID 121 (C): N 125.959 125.959 123.640 2.319 RESID 121 (C): HA 4.774 4.774 4.398 0.376 RESID 121 (C): CA 48.887 48.887 58.891 -10.004 RESID 121 (C): CB 33.669 33.669 28.198 5.471 RESID 121 (C): H 8.747 8.747 8.581 0.166 RESID 122 (K): N 119.892 119.892 120.201 -0.309 RESID 122 (K): HA 4.489 4.489 4.510 -0.021 RESID 122 (K): CA 52.781 52.781 54.104 -1.323 RESID 122 (K): CB 27.458 27.458 31.552 -4.094 RESID 122 (K): H 8.576 8.576 8.384 0.192 RESID 123 (P): HA 4.249 4.249 4.381 -0.132 RESID 123 (P): CA 63.009 63.009 64.719 -1.710 RESID 123 (P): CB 28.688 28.688 32.010 -3.321 RESID 124 (E): N 112.877 112.877 118.388 -5.511 RESID 124 (E): HA 4.222 4.222 4.203 0.019 RESID 124 (E): CA 54.020 54.020 57.255 -3.235 RESID 124 (E): CB 25.773 25.773 29.292 -3.519 RESID 124 (E): H 8.892 8.892 8.504 0.388 RESID 125 (D): N 120.983 120.983 120.039 0.944 RESID 125 (D): HA 4.514 4.514 4.731 -0.217 RESID 125 (D): CA 53.162 53.162 54.922 -1.760 RESID 125 (D): CB 37.075 37.075 41.695 -4.620 RESID 125 (D): H 7.675 7.675 7.761 -0.086 RESID 126 (T): N 110.714 110.714 110.373 0.341 RESID 126 (T): HA 4.445 4.445 4.462 -0.017 RESID 126 (T): CA 57.795 57.795 61.254 -3.459 RESID 126 (T): CB 68.080 68.080 70.091 -2.011 RESID 126 (T): H 8.139 8.139 7.959 0.180 RESID 127 (A): N 123.060 123.060 122.391 0.669 RESID 127 (A): HA 4.969 4.969 4.614 0.355 RESID 127 (A): CA 47.826 47.826 50.867 -3.041 RESID 127 (A): CB 21.011 21.011 20.970 0.041 RESID 127 (A): H 8.408 8.408 7.621 0.787 RESID 128 (C): N 115.816 115.816 118.887 -3.071 RESID 128 (C): HA 5.405 5.405 4.688 0.717 RESID 128 (C): CA 49.138 49.138 58.398 -9.260 RESID 128 (C): CB 33.728 33.728 30.372 3.356 RESID 128 (C): H 8.764 8.764 8.325 0.439 RESID 129 (M): N 126.078 126.078 120.220 5.858 RESID 129 (M): HA 5.485 5.485 4.935 0.550 RESID 129 (M): CA 51.630 51.630 54.917 -3.288 RESID 129 (M): CB 35.308 35.308 37.144 -1.836 RESID 129 (M): H 9.366 9.366 9.050 0.316 RESID 130 (T): N 123.706 123.706 121.054 2.652 RESID 130 (T): HA 5.177 5.177 5.047 0.130 RESID 130 (T): CA 59.260 59.260 60.989 -1.729 RESID 130 (T): CB 68.549 68.549 71.913 -3.364 RESID 130 (T): H 8.903 8.903 8.493 0.410 RESID 131 (T): N 123.644 123.644 120.489 3.155 RESID 131 (T): HA 5.110 5.110 5.057 0.053 RESID 131 (T): CA 58.370 58.370 61.760 -3.390 RESID 131 (T): CB 66.519 66.519 70.015 -3.496 RESID 131 (T): H 9.284 9.284 8.499 0.785 RESID 132 (L): N 128.357 128.357 128.221 0.136 RESID 132 (L): HA 4.783 4.783 4.699 0.084 RESID 132 (L): CA 51.904 51.904 53.947 -2.043 RESID 132 (L): CB 40.772 40.772 42.603 -1.831 RESID 132 (L): H 9.113 9.113 9.097 0.016 RESID 133 (V): N 126.345 126.345 125.205 1.140 RESID 133 (V): HA 4.117 4.117 4.245 -0.128 RESID 133 (V): CA 59.945 59.945 61.023 -1.078 RESID 133 (V): CB 29.536 29.536 32.134 -2.598 RESID 133 (V): H 8.634 8.634 7.925 0.709 RESID 134 (T): N 116.526 116.526 123.093 -6.567 RESID 134 (T): HA 4.470 4.470 4.480 -0.010 RESID 134 (T): CA 58.365 58.365 61.235 -2.870 RESID 134 (T): CB 66.576 66.576 68.542 -1.966 RESID 134 (T): H 7.962 7.962 7.904 0.058 RESID 135 (V): N 121.426 121.426 116.394 5.032 RESID 135 (V): HA 4.285 4.285 3.981 0.304 RESID 135 (V): CA 58.622 58.622 64.203 -5.581 RESID 135 (V): CB 30.236 30.236 32.061 -1.825 RESID 135 (V): H 8.161 8.161 7.885 0.276 RESID 136 (E): N 123.625 123.625 119.588 4.037 RESID 136 (E): HA 4.347 4.347 4.475 -0.128 RESID 136 (E): CA 53.312 53.312 56.361 -3.049 RESID 136 (E): CB 26.839 26.839 29.974 -3.135 RESID 136 (E): H 8.417 8.417 8.127 0.290 RESID 137 (A): N 125.048 125.048 124.754 0.294 RESID 137 (A): HA 4.443 4.443 4.525 -0.082 RESID 137 (A): CA 49.144 49.144 52.292 -3.148 RESID 137 (A): CB 16.981 16.981 19.275 -2.294 RESID 137 (A): H 8.310 8.310 8.460 -0.150 RESID 138 (E): N 118.662 118.662 120.287 -1.625 RESID 138 (E): HA 4.449 4.449 4.330 0.119 RESID 138 (E): CA 52.265 52.265 55.137 -2.872 RESID 138 (E): CB 28.150 28.150 31.095 -2.945 RESID 138 (E): H 8.108 8.108 8.062 0.046 RESID 139 (Y): N 123.909 123.909 121.778 2.131 RESID 139 (Y): HA 4.102 4.102 4.565 -0.463 RESID 139 (Y): CA 53.598 53.598 56.362 -2.764 RESID 139 (Y): CB 36.271 36.271 37.795 -1.524 RESID 139 (Y): H 8.372 8.372 8.331 0.041 RESID 140 (P): HA 3.394 3.394 4.538 -1.144 RESID 140 (P): CA 60.263 60.263 64.630 -4.367 RESID 140 (P): CB 29.852 29.852 32.310 -2.458 RESID 141 (F): N 123.353 123.353 115.827 7.526 RESID 141 (F): HA 4.536 4.536 4.639 -0.103 RESID 141 (F): CA 55.133 55.133 57.355 -2.221 RESID 141 (F): CB 35.108 35.108 41.093 -5.985 RESID 141 (F): H 8.304 8.304 7.654 0.650 RESID 142 (N): N 118.075 118.075 118.875 -0.800 RESID 142 (N): HA 4.660 4.660 5.098 -0.438 RESID 142 (N): CA 50.245 50.245 52.394 -2.149 RESID 142 (N): CB 35.363 35.363 40.542 -5.179 RESID 142 (N): H 8.285 8.285 8.591 -0.306 RESID 143 (Q): N 119.628 119.628 120.170 -0.542 RESID 143 (Q): HA 4.380 4.380 4.173 0.207 RESID 143 (Q): CA 52.792 52.792 57.348 -4.556 RESID 143 (Q): CB 26.579 26.579 29.291 -2.712 RESID 143 (Q): H 8.156 8.156 8.557 -0.401 RESID 144 (S): N 117.221 117.221 114.426 2.795 RESID 144 (S): HA 4.830 4.830 4.718 0.112 RESID 144 (S): CA 53.218 53.218 56.348 -3.130 RESID 144 (S): CB 60.633 60.633 64.112 -3.479 RESID 144 (S): H 8.248 8.248 8.044 0.204 RESID 145 (P): HA 4.476 4.476 4.467 0.009 RESID 145 (P): CA 60.083 60.083 62.888 -2.805 RESID 145 (P): CB 29.352 29.352 32.215 -2.863 RESID 146 (V): N 120.050 120.050 116.572 3.478 RESID 146 (V): HA 4.305 4.305 4.233 0.072 RESID 146 (V): CA 58.265 58.265 63.123 -4.858 RESID 146 (V): CB 30.081 30.081 32.811 -2.730 RESID 146 (V): H 8.218 8.218 8.396 -0.178 RESID 147 (V): N 117.271 117.271 112.820 4.451 RESID 147 (V): HA 5.691 5.691 5.165 0.526 RESID 147 (V): CA 55.388 55.388 59.544 -4.156 RESID 147 (V): CB 32.761 32.761 35.099 -2.338 RESID 147 (V): H 9.077 9.077 7.610 1.467 RESID 148 (T): N 107.103 107.103 116.491 -9.388 RESID 148 (T): HA 4.906 4.906 4.700 0.206 RESID 148 (T): CA 58.020 58.020 60.961 -2.941 RESID 148 (T): CB 67.765 67.765 70.570 -2.804 RESID 148 (T): H 8.442 8.442 8.116 0.326 RESID 149 (R): N 120.370 120.370 128.091 -7.721 RESID 149 (R): HA 5.631 5.631 4.961 0.670 RESID 149 (R): CA 51.979 51.979 55.469 -3.490 RESID 149 (R): CB 33.261 33.261 32.362 0.899 RESID 149 (R): H 7.623 7.623 8.771 -1.148 RESID 150 (S): N 113.789 113.789 119.016 -5.227 RESID 150 (S): HA 4.790 4.790 4.782 0.008 RESID 150 (S): CA 54.647 54.647 56.950 -2.303 RESID 150 (S): CB 63.412 63.412 67.159 -3.747 RESID 150 (S): H 8.709 8.709 8.921 -0.212 RESID 151 (C): N 120.824 120.824 120.625 0.199 RESID 151 (C): HA 5.141 5.141 4.428 0.713 RESID 151 (C): CA 55.095 55.095 58.941 -3.846 RESID 151 (C): CB 42.021 42.021 27.103 14.918 RESID 151 (C): H 8.473 8.473 8.605 -0.132 RESID 152 (S): N 115.253 115.253 116.747 -1.494 RESID 152 (S): HA 4.834 4.834 4.711 0.123 RESID 152 (S): CA 54.771 54.771 56.687 -1.916 RESID 152 (S): CB 62.761 62.761 64.911 -2.150 RESID 152 (S): H 9.052 9.052 8.906 0.146 RESID 153 (S): N 120.787 120.787 117.634 3.153 RESID 153 (S): HA 4.930 4.930 4.641 0.289 RESID 153 (S): CA 55.479 55.479 57.733 -2.254 RESID 153 (S): CB 61.137 61.137 62.632 -1.495 RESID 153 (S): H 8.783 8.783 8.728 0.055 RESID 154 (S): N 117.808 117.808 114.640 3.168 RESID 154 (S): HA 4.555 4.555 4.649 -0.094 RESID 154 (S): CA 54.084 54.084 58.080 -3.995 RESID 154 (S): CB 60.141 60.141 64.029 -3.888 RESID 154 (S): H 8.300 8.300 7.600 0.700 RESID 155 (C): N 125.978 125.978 125.330 0.648 RESID 155 (C): HA 4.372 4.372 4.398 -0.026 RESID 155 (C): CA 55.638 55.638 59.778 -4.140 RESID 155 (C): CB 37.300 37.300 25.090 12.210 RESID 155 (C): H 8.668 8.668 8.624 0.044 RESID 156 (V): N 129.527 129.527 127.947 1.580 RESID 156 (V): HA 4.165 4.165 4.251 -0.086 RESID 156 (V): CA 58.943 58.943 60.894 -1.950 RESID 156 (V): CB 30.381 30.381 35.290 -4.909 RESID 156 (V): H 8.239 8.239 7.978 0.261 RESID 157 (A): N 130.280 130.280 126.993 3.287 RESID 157 (A): HA 4.142 4.142 4.429 -0.287 RESID 157 (A): CA 49.047 49.047 52.505 -3.458 RESID 157 (A): CB 16.567 16.567 18.336 -1.769 RESID 157 (A): H 8.414 8.414 8.504 -0.090 RESID 158 (T): N 115.127 115.127 120.265 -5.138 RESID 158 (T): HA 4.214 4.214 4.337 -0.123 RESID 158 (T): CA 59.207 59.207 62.845 -3.638 RESID 158 (T): CB 66.814 66.814 69.133 -2.319 RESID 158 (T): H 8.219 8.219 8.226 -0.007 RESID 159 (D): N 125.274 125.274 126.799 -1.525 RESID 159 (D): HA 4.858 4.858 5.013 -0.155 RESID 159 (D): CA 49.315 49.315 51.191 -1.876 RESID 159 (D): CB 38.260 38.260 42.845 -4.585 RESID 159 (D): H 8.548 8.548 8.430 0.118 RESID 160 (P): HA 4.380 4.380 4.385 -0.005 RESID 160 (P): CA 61.319 61.319 63.526 -2.207 RESID 160 (P): CB 29.002 29.002 32.253 -3.251 RESID 161 (D): N 116.981 116.981 119.255 -2.274 RESID 161 (D): HA 4.709 4.709 4.534 0.175 RESID 161 (D): CA 51.383 51.383 55.211 -3.828 RESID 161 (D): CB 37.609 37.609 41.299 -3.690 RESID 161 (D): H 8.402 8.402 7.837 0.565 RESID 162 (S): N 115.678 115.678 113.031 2.647 RESID 162 (S): HA 4.477 4.477 4.078 0.399 RESID 162 (S): CA 55.371 55.371 59.972 -4.601 RESID 162 (S): CB 60.763 60.763 62.544 -1.780 RESID 162 (S): H 7.865 7.865 8.425 -0.560 RESID 163 (I): N 122.425 122.425 120.589 1.836 RESID 163 (I): HA 4.190 4.190 4.273 -0.083 RESID 163 (I): CA 58.539 58.539 61.089 -2.550 RESID 163 (I): CB 35.563 35.563 38.704 -3.141 RESID 163 (I): H 8.098 8.098 7.859 0.239 RESID 164 (G): N 112.830 112.830 115.224 -2.394 RESID 164 (G): CA 42.342 42.342 45.158 -2.816 RESID 164 (G): H 8.564 8.564 8.890 -0.326 RESID 165 (A): N 123.606 123.606 122.390 1.216 RESID 165 (A): HA 4.318 4.318 4.129 0.189 RESID 165 (A): CA 49.188 49.188 52.948 -3.760 RESID 165 (A): CB 16.158 16.158 17.383 -1.225 RESID 165 (A): H 7.901 7.901 8.009 -0.108 RESID 166 (A): N 122.736 122.736 119.384 3.352 RESID 166 (A): HA 4.232 4.232 4.067 0.165 RESID 166 (A): CA 49.778 49.778 53.132 -3.354 RESID 166 (A): CB 16.171 16.171 19.485 -3.314 RESID 166 (A): H 8.243 8.243 8.295 -0.052 RESID 167 (H): N 114.237 114.237 117.077 -2.840 RESID 167 (H): HA 4.987 4.987 4.961 0.026 RESID 167 (H): CA 51.148 51.148 55.293 -4.145 RESID 167 (H): CB 27.221 27.221 28.601 -1.380 RESID 167 (H): H 7.931 7.931 8.022 -0.091 RESID 168 (L): N 123.034 123.034 125.691 -2.657 RESID 168 (L): HA 4.480 4.480 4.507 -0.027 RESID 168 (L): CA 52.044 52.044 53.485 -1.441 RESID 168 (L): CB 40.719 40.719 41.552 -0.833 RESID 168 (L): H 8.371 8.371 7.942 0.429 RESID 169 (I): N 121.493 121.493 123.773 -2.280 RESID 169 (I): HA 4.907 4.907 4.887 0.020 RESID 169 (I): CA 56.856 56.856 60.371 -3.515 RESID 169 (I): CB 37.464 37.464 38.679 -1.215 RESID 169 (I): H 8.097 8.097 8.360 -0.263 RESID 170 (F): N 125.500 125.500 128.962 -3.462 RESID 170 (F): HA 4.930 4.930 4.755 0.175 RESID 170 (F): CA 52.803 52.803 57.394 -4.591 RESID 170 (F): CB 38.773 38.773 41.222 -2.450 RESID 170 (F): H 9.246 9.246 8.245 1.001 RESID 171 (C): N 118.630 118.630 119.096 -0.466 RESID 171 (C): HA 5.361 5.361 5.416 -0.055 RESID 171 (C): CA 49.869 49.869 55.669 -5.801 RESID 171 (C): CB 42.371 42.371 29.469 12.902 RESID 171 (C): H 8.577 8.577 8.552 0.025 RESID 172 (C): N 118.255 118.255 116.357 1.898 RESID 172 (C): HA 4.459 4.459 4.791 -0.332 RESID 172 (C): CA 51.892 51.892 57.546 -5.654 RESID 172 (C): CB 41.131 41.131 29.205 11.926 RESID 172 (C): H 8.679 8.679 8.389 0.290 RESID 173 (F): N 119.428 119.428 118.271 1.157 RESID 173 (F): HA 5.148 5.148 5.061 0.087 RESID 173 (F): CA 55.243 55.243 57.714 -2.471 RESID 173 (F): CB 37.440 37.440 40.301 -2.861 RESID 173 (F): H 8.810 8.810 8.565 0.245 RESID 174 (R): N 119.247 119.247 121.028 -1.781 RESID 174 (R): HA 4.774 4.774 4.621 0.153 RESID 174 (R): CA 51.136 51.136 54.883 -3.747 RESID 174 (R): CB 31.229 31.229 33.474 -2.245 RESID 174 (R): H 7.450 7.450 7.865 -0.415 RESID 175 (D): N 119.844 119.844 123.249 -3.405 RESID 175 (D): HA 4.846 4.846 4.816 0.030 RESID 175 (D): CA 52.514 52.514 55.302 -2.788 RESID 175 (D): CB 38.535 38.535 40.470 -1.935 RESID 175 (D): H 8.290 8.290 8.620 -0.330 RESID 176 (L): N 114.448 114.448 118.579 -4.131 RESID 176 (L): HA 3.344 3.344 3.806 -0.462 RESID 176 (L): CA 52.139 52.139 55.179 -3.040 RESID 176 (L): CB 33.886 33.886 38.920 -5.034 RESID 176 (L): H 9.298 9.298 8.611 0.687 RESID 177 (C): N 112.101 112.101 114.889 -2.788 RESID 177 (C): HA 4.547 4.547 4.224 0.323 RESID 177 (C): CA 53.532 53.532 59.961 -6.429 RESID 177 (C): CB 41.582 41.582 27.126 14.456 RESID 177 (C): H 7.834 7.834 8.098 -0.264 RESID 178 (N): N 122.157 122.157 115.826 6.331 RESID 178 (N): HA 4.778 4.778 4.696 0.082 RESID 178 (N): CA 49.564 49.564 52.546 -2.982 RESID 178 (N): CB 33.138 33.138 40.730 -7.592 RESID 178 (N): H 9.014 9.014 7.887 1.127 RESID 179 (S): N 109.444 109.444 114.523 -5.079 RESID 179 (S): HA 3.945 3.945 4.332 -0.387 RESID 179 (S): CA 55.092 55.092 58.820 -3.728 RESID 179 (S): CB 59.118 59.118 62.831 -3.712 RESID 179 (S): H 7.482 7.482 8.478 -0.996 RESID 180 (E): N 120.035 120.035 124.998 -4.963 RESID 180 (E): HA 4.359 4.359 4.605 -0.246 RESID 180 (E): CA 52.226 52.226 55.752 -3.526 RESID 180 (E): CB 28.439 28.439 31.769 -3.330 RESID 180 (E): H 7.936 7.936 8.607 -0.671 N HA C CA CB H RESID 102 (K): -4.575 0.034 ----- -3.267 -3.487 -0.367 RESID 103 (C): -3.363 0.232 ----- -9.447 7.770 -0.141 RESID 104 (Y): -1.840 0.576 ----- -3.012 -2.026 -0.430 RESID 105 (T): -3.499 -0.185 ----- -2.716 -0.812 1.189 RESID 106 (C): -14.376 0.124 ----- -3.088 13.511 -0.540 RESID 107 (K): 0.150 -0.052 ----- -2.699 -2.077 0.008 RESID 108 (E): -1.228 -0.000 ----- -3.893 -2.792 -0.551 RESID 109 (P): ----- 0.072 ----- -3.803 -2.353 ----- RESID 110 (M): 4.342 0.227 ----- -3.973 0.941 0.588 RESID 111 (T): -6.416 0.423 ----- -4.326 -3.170 0.531 RESID 112 (S): -6.640 -0.446 ----- -0.199 -3.591 0.043 RESID 113 (A): -4.468 -0.116 ----- -1.425 -3.642 1.155 RESID 114 (S): -4.649 0.384 ----- -4.768 -1.779 -0.811 RESID 115 (C): 8.892 0.837 ----- -6.008 15.222 -1.022 RESID 116 (R): 2.540 -0.127 ----- -2.870 -2.218 -0.222 RESID 117 (T): 3.005 -0.363 ----- 1.148 -6.539 -0.059 RESID 118 (I): 5.422 0.207 ----- -1.837 -2.520 0.367 RESID 119 (T): 3.627 -0.137 ----- -2.544 -4.059 0.525 RESID 120 (R): 1.465 -0.224 ----- -2.359 -3.631 -0.015 RESID 121 (C): 2.319 0.376 ----- -10.004 5.471 0.166 RESID 122 (K): -0.309 -0.021 ----- -1.323 -4.094 0.192 RESID 123 (P): ----- -0.132 ----- -1.710 -3.321 ----- RESID 124 (E): -5.511 0.019 ----- -3.235 -3.519 0.388 RESID 125 (D): 0.944 -0.217 ----- -1.760 -4.620 -0.086 RESID 126 (T): 0.341 -0.017 ----- -3.459 -2.011 0.180 RESID 127 (A): 0.669 0.355 ----- -3.041 0.041 0.787 RESID 128 (C): -3.071 0.717 ----- -9.260 3.356 0.439 RESID 129 (M): 5.858 0.550 ----- -3.288 -1.836 0.316 RESID 130 (T): 2.652 0.130 ----- -1.729 -3.364 0.410 RESID 131 (T): 3.155 0.053 ----- -3.390 -3.496 0.785 RESID 132 (L): 0.136 0.084 ----- -2.043 -1.831 0.016 RESID 133 (V): 1.140 -0.128 ----- -1.078 -2.598 0.709 RESID 134 (T): -6.567 -0.010 ----- -2.870 -1.966 0.058 RESID 135 (V): 5.032 0.304 ----- -5.581 -1.825 0.276 RESID 136 (E): 4.037 -0.128 ----- -3.049 -3.135 0.290 RESID 137 (A): 0.294 -0.082 ----- -3.148 -2.294 -0.150 RESID 138 (E): -1.625 0.119 ----- -2.872 -2.945 0.046 RESID 139 (Y): 2.131 -0.463 ----- -2.764 -1.524 0.041 RESID 140 (P): ----- -1.144 ----- -4.367 -2.458 ----- RESID 141 (F): 7.526 -0.103 ----- -2.221 -5.985 0.650 RESID 142 (N): -0.800 -0.438 ----- -2.149 -5.179 -0.306 RESID 143 (Q): -0.542 0.207 ----- -4.556 -2.712 -0.401 RESID 144 (S): 2.795 0.112 ----- -3.130 -3.479 0.204 RESID 145 (P): ----- 0.009 ----- -2.805 -2.863 ----- RESID 146 (V): 3.478 0.072 ----- -4.858 -2.730 -0.178 RESID 147 (V): 4.451 0.526 ----- -4.156 -2.338 1.467 RESID 148 (T): -9.388 0.206 ----- -2.941 -2.804 0.326 RESID 149 (R): -7.721 0.670 ----- -3.490 0.899 -1.148 RESID 150 (S): -5.227 0.008 ----- -2.303 -3.747 -0.212 RESID 151 (C): 0.199 0.713 ----- -3.846 14.918 -0.132 RESID 152 (S): -1.494 0.123 ----- -1.916 -2.150 0.146 RESID 153 (S): 3.153 0.289 ----- -2.254 -1.495 0.055 RESID 154 (S): 3.168 -0.094 ----- -3.995 -3.888 0.700 RESID 155 (C): 0.648 -0.026 ----- -4.140 12.210 0.044 RESID 156 (V): 1.580 -0.086 ----- -1.950 -4.909 0.261 RESID 157 (A): 3.287 -0.287 ----- -3.458 -1.769 -0.090 RESID 158 (T): -5.138 -0.123 ----- -3.638 -2.319 -0.007 RESID 159 (D): -1.525 -0.155 ----- -1.876 -4.585 0.118 RESID 160 (P): ----- -0.005 ----- -2.207 -3.251 ----- RESID 161 (D): -2.274 0.175 ----- -3.828 -3.690 0.565 RESID 162 (S): 2.647 0.399 ----- -4.601 -1.780 -0.560 RESID 163 (I): 1.836 -0.083 ----- -2.550 -3.141 0.239 RESID 164 (G): -2.394 ----- ----- -2.816 ----- -0.326 RESID 165 (A): 1.216 0.189 ----- -3.760 -1.225 -0.108 RESID 166 (A): 3.352 0.165 ----- -3.354 -3.314 -0.052 RESID 167 (H): -2.840 0.026 ----- -4.145 -1.380 -0.091 RESID 168 (L): -2.657 -0.027 ----- -1.441 -0.833 0.429 RESID 169 (I): -2.280 0.020 ----- -3.515 -1.215 -0.263 RESID 170 (F): -3.462 0.175 ----- -4.591 -2.450 1.001 RESID 171 (C): -0.466 -0.055 ----- -5.801 12.902 0.025 RESID 172 (C): 1.898 -0.332 ----- -5.654 11.926 0.290 RESID 173 (F): 1.157 0.087 ----- -2.471 -2.861 0.245 RESID 174 (R): -1.781 0.153 ----- -3.747 -2.245 -0.415 RESID 175 (D): -3.405 0.030 ----- -2.788 -1.935 -0.330 RESID 176 (L): -4.131 -0.462 ----- -3.040 -5.034 0.687 RESID 177 (C): -2.788 0.323 ----- -6.429 14.456 -0.264 RESID 178 (N): 6.331 0.082 ----- -2.982 -7.592 1.127 RESID 179 (S): -5.079 -0.387 ----- -3.728 -3.712 -0.996 RESID 180 (E): -4.963 -0.246 ----- -3.526 -3.330 -0.671 DATA CS_STAT_INFO N RMS: 4.143 ppm Count: 75 Average Difference: 0.367 +/- 4.155 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 81 Average Difference: -0.052 +/- 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: 3.803 ppm Count: 80 Average Difference: 3.381 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 5.146 ppm Count: 79 Average Difference: 1.014 +/- 5.077 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 75 Average Difference: -0.097 +/- 0.509 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.109 3.753 RESID 101 (L): HA 4.634 4.634 4.669 -0.035 RESID 101 (L): CA 51.876 51.876 54.541 -2.665 RESID 101 (L): CB 42.021 42.021 42.485 -0.464 RESID 101 (L): H 8.754 8.754 8.666 0.088 RESID 102 (K): N 121.006 121.006 126.352 -5.346 RESID 102 (K): HA 5.261 5.261 5.160 0.101 RESID 102 (K): CA 51.592 51.592 55.199 -3.607 RESID 102 (K): CB 32.019 32.019 34.988 -2.969 RESID 102 (K): H 7.879 7.879 8.119 -0.240 RESID 103 (C): N 117.708 117.708 120.481 -2.773 RESID 103 (C): HA 4.946 4.946 4.703 0.243 RESID 103 (C): CA 48.998 48.998 58.410 -9.412 RESID 103 (C): CB 38.912 38.912 31.106 7.806 RESID 103 (C): H 8.427 8.427 8.650 -0.223 RESID 104 (Y): N 121.098 121.098 123.409 -2.311 RESID 104 (Y): HA 5.136 5.136 4.649 0.487 RESID 104 (Y): CA 55.542 55.542 57.857 -2.315 RESID 104 (Y): CB 34.783 34.783 36.678 -1.895 RESID 104 (Y): H 8.442 8.442 8.936 -0.494 RESID 105 (T): N 110.634 110.634 114.444 -3.810 RESID 105 (T): HA 4.624 4.624 4.690 -0.066 RESID 105 (T): CA 57.375 57.375 60.085 -2.710 RESID 105 (T): CB 70.082 70.082 70.501 -0.419 RESID 105 (T): H 9.312 9.312 7.979 1.333 RESID 106 (C): N 109.134 109.134 124.473 -15.339 RESID 106 (C): HA 4.842 4.842 4.744 0.098 RESID 106 (C): CA 54.234 54.234 56.677 -2.443 RESID 106 (C): CB 43.098 43.098 29.556 13.542 RESID 106 (C): H 8.260 8.260 8.223 0.037 RESID 107 (K): N 120.821 120.821 120.450 0.371 RESID 107 (K): HA 4.368 4.368 4.120 0.248 RESID 107 (K): CA 54.209 54.209 58.255 -4.046 RESID 107 (K): CB 30.567 30.567 32.548 -1.981 RESID 107 (K): H 8.624 8.624 8.710 -0.086 RESID 108 (E): N 118.533 118.533 117.835 0.698 RESID 108 (E): HA 4.728 4.728 4.549 0.179 RESID 108 (E): CA 49.712 49.712 53.583 -3.871 RESID 108 (E): CB 27.002 27.002 32.297 -5.295 RESID 108 (E): H 7.627 7.627 7.829 -0.202 RESID 109 (P): HA 4.557 4.557 4.371 0.186 RESID 109 (P): CA 59.633 59.633 63.384 -3.751 RESID 109 (P): CB 28.572 28.572 32.309 -3.737 RESID 110 (M): N 122.942 122.942 123.631 -0.689 RESID 110 (M): HA 4.827 4.827 4.727 0.100 RESID 110 (M): CA 51.502 51.502 55.205 -3.703 RESID 110 (M): CB 34.636 34.636 35.544 -0.908 RESID 110 (M): H 9.017 9.017 8.199 0.818 RESID 111 (T): N 110.520 110.520 114.813 -4.293 RESID 111 (T): HA 4.540 4.540 4.182 0.358 RESID 111 (T): CA 59.003 59.003 63.953 -4.950 RESID 111 (T): CB 66.636 66.636 68.672 -2.036 RESID 111 (T): H 8.300 8.300 8.575 -0.275 RESID 112 (S): N 115.512 115.512 118.945 -3.433 RESID 112 (S): HA 3.884 3.884 4.076 -0.192 RESID 112 (S): CA 57.909 57.909 60.586 -2.677 RESID 112 (S): CB 59.416 59.416 62.418 -3.002 RESID 112 (S): H 8.800 8.800 8.557 0.243 RESID 113 (A): N 118.939 118.939 124.503 -5.564 RESID 113 (A): HA 4.011 4.011 4.177 -0.166 RESID 113 (A): CA 51.061 51.061 52.518 -1.457 RESID 113 (A): CB 15.544 15.544 18.355 -2.811 RESID 113 (A): H 8.331 8.331 7.965 0.366 RESID 114 (S): N 110.843 110.843 118.843 -8.000 RESID 114 (S): HA 4.515 4.515 4.128 0.387 RESID 114 (S): CA 55.891 55.891 59.678 -3.787 RESID 114 (S): CB 61.376 61.376 63.551 -2.175 RESID 114 (S): H 7.561 7.561 8.267 -0.706 RESID 115 (C): N 124.537 124.537 117.257 7.280 RESID 115 (C): HA 5.081 5.081 4.293 0.788 RESID 115 (C): CA 53.227 53.227 59.063 -5.836 RESID 115 (C): CB 41.064 41.064 25.678 15.386 RESID 115 (C): H 7.576 7.576 8.395 -0.819 RESID 116 (R): N 121.872 121.872 120.763 1.109 RESID 116 (R): HA 4.495 4.495 4.580 -0.085 RESID 116 (R): CA 51.903 51.903 55.380 -3.477 RESID 116 (R): CB 28.608 28.608 31.135 -2.527 RESID 116 (R): H 7.869 7.869 8.173 -0.304 RESID 117 (T): N 119.541 119.541 115.362 4.179 RESID 117 (T): HA 4.311 4.311 4.635 -0.324 RESID 117 (T): CA 61.472 61.472 61.118 0.354 RESID 117 (T): CB 65.543 65.543 71.345 -5.802 RESID 117 (T): H 8.309 8.309 8.177 0.132 RESID 118 (I): N 129.953 129.953 126.841 3.112 RESID 118 (I): HA 3.924 3.924 3.717 0.207 RESID 118 (I): CA 60.351 60.351 61.922 -1.571 RESID 118 (I): CB 34.735 34.735 36.707 -1.972 RESID 118 (I): H 8.949 8.949 8.748 0.201 RESID 119 (T): N 126.753 126.753 123.590 3.163 RESID 119 (T): HA 4.475 4.475 4.571 -0.096 RESID 119 (T): CA 58.200 58.200 60.705 -2.505 RESID 119 (T): CB 67.794 67.794 71.005 -3.211 RESID 119 (T): H 8.711 8.711 8.393 0.318 RESID 120 (R): N 126.298 126.298 125.035 1.263 RESID 120 (R): HA 4.293 4.293 4.521 -0.228 RESID 120 (R): CA 53.380 53.380 54.526 -1.146 RESID 120 (R): CB 26.640 26.640 29.584 -2.944 RESID 120 (R): H 8.549 8.549 8.497 0.052 RESID 121 (C): N 125.959 125.959 123.364 2.595 RESID 121 (C): HA 4.774 4.774 4.408 0.366 RESID 121 (C): CA 48.887 48.887 58.509 -9.622 RESID 121 (C): CB 33.669 33.669 28.374 5.295 RESID 121 (C): H 8.747 8.747 8.511 0.236 RESID 122 (K): N 119.892 119.892 120.932 -1.040 RESID 122 (K): HA 4.489 4.489 4.490 -0.001 RESID 122 (K): CA 52.781 52.781 55.024 -2.243 RESID 122 (K): CB 27.458 27.458 32.131 -4.673 RESID 122 (K): H 8.576 8.576 8.369 0.207 RESID 123 (P): HA 4.249 4.249 4.354 -0.105 RESID 123 (P): CA 63.009 63.009 64.708 -1.699 RESID 123 (P): CB 28.688 28.688 32.012 -3.324 RESID 124 (E): N 112.877 112.877 118.685 -5.808 RESID 124 (E): HA 4.222 4.222 4.180 0.042 RESID 124 (E): CA 54.020 54.020 57.074 -3.054 RESID 124 (E): CB 25.773 25.773 29.497 -3.724 RESID 124 (E): H 8.892 8.892 8.341 0.551 RESID 125 (D): N 120.983 120.983 119.897 1.086 RESID 125 (D): HA 4.514 4.514 4.712 -0.198 RESID 125 (D): CA 53.162 53.162 54.672 -1.510 RESID 125 (D): CB 37.075 37.075 41.784 -4.709 RESID 125 (D): H 7.675 7.675 7.709 -0.034 RESID 126 (T): N 110.714 110.714 109.380 1.334 RESID 126 (T): HA 4.445 4.445 4.476 -0.031 RESID 126 (T): CA 57.795 57.795 61.131 -3.336 RESID 126 (T): CB 68.080 68.080 70.054 -1.974 RESID 126 (T): H 8.139 8.139 7.904 0.235 RESID 127 (A): N 123.060 123.060 122.134 0.926 RESID 127 (A): HA 4.969 4.969 4.561 0.408 RESID 127 (A): CA 47.826 47.826 50.753 -2.927 RESID 127 (A): CB 21.011 21.011 21.051 -0.040 RESID 127 (A): H 8.408 8.408 7.571 0.837 RESID 128 (C): N 115.816 115.816 118.462 -2.646 RESID 128 (C): HA 5.405 5.405 4.678 0.727 RESID 128 (C): CA 49.138 49.138 58.709 -9.572 RESID 128 (C): CB 33.728 33.728 30.133 3.595 RESID 128 (C): H 8.764 8.764 8.278 0.486 RESID 129 (M): N 126.078 126.078 119.810 6.268 RESID 129 (M): HA 5.485 5.485 4.881 0.604 RESID 129 (M): CA 51.630 51.630 55.017 -3.387 RESID 129 (M): CB 35.308 35.308 37.518 -2.210 RESID 129 (M): H 9.366 9.366 8.962 0.404 RESID 130 (T): N 123.706 123.706 120.618 3.088 RESID 130 (T): HA 5.177 5.177 4.992 0.185 RESID 130 (T): CA 59.260 59.260 61.378 -2.118 RESID 130 (T): CB 68.549 68.549 72.065 -3.516 RESID 130 (T): H 8.903 8.903 8.249 0.654 RESID 131 (T): N 123.644 123.644 121.165 2.479 RESID 131 (T): HA 5.110 5.110 4.594 0.516 RESID 131 (T): CA 58.370 58.370 62.226 -3.856 RESID 131 (T): CB 66.519 66.519 69.479 -2.960 RESID 131 (T): H 9.284 9.284 8.754 0.530 RESID 132 (L): N 128.357 128.357 130.036 -1.679 RESID 132 (L): HA 4.783 4.783 4.640 0.143 RESID 132 (L): CA 51.904 51.904 53.611 -1.707 RESID 132 (L): CB 40.772 40.772 42.548 -1.776 RESID 132 (L): H 9.113 9.113 9.017 0.096 RESID 133 (V): N 126.345 126.345 121.859 4.486 RESID 133 (V): HA 4.117 4.117 4.686 -0.569 RESID 133 (V): CA 59.945 59.945 60.835 -0.890 RESID 133 (V): CB 29.536 29.536 33.709 -4.173 RESID 133 (V): H 8.634 8.634 7.590 1.044 RESID 134 (T): N 116.526 116.526 122.405 -5.879 RESID 134 (T): HA 4.470 4.470 4.432 0.038 RESID 134 (T): CA 58.365 58.365 62.921 -4.556 RESID 134 (T): CB 66.576 66.576 69.288 -2.712 RESID 134 (T): H 7.962 7.962 8.111 -0.149 RESID 135 (V): N 121.426 121.426 126.209 -4.783 RESID 135 (V): HA 4.285 4.285 4.084 0.201 RESID 135 (V): CA 58.622 58.622 63.171 -4.549 RESID 135 (V): CB 30.236 30.236 32.838 -2.602 RESID 135 (V): H 8.161 8.161 8.729 -0.568 RESID 136 (E): N 123.625 123.625 118.922 4.703 RESID 136 (E): HA 4.347 4.347 4.457 -0.110 RESID 136 (E): CA 53.312 53.312 55.717 -2.405 RESID 136 (E): CB 26.839 26.839 31.903 -5.064 RESID 136 (E): H 8.417 8.417 8.037 0.380 RESID 137 (A): N 125.048 125.048 125.322 -0.274 RESID 137 (A): HA 4.443 4.443 4.447 -0.004 RESID 137 (A): CA 49.144 49.144 52.205 -3.061 RESID 137 (A): CB 16.981 16.981 19.945 -2.964 RESID 137 (A): H 8.310 8.310 8.453 -0.143 RESID 138 (E): N 118.662 118.662 121.478 -2.816 RESID 138 (E): HA 4.449 4.449 4.664 -0.215 RESID 138 (E): CA 52.265 52.265 54.986 -2.721 RESID 138 (E): CB 28.150 28.150 33.248 -5.098 RESID 138 (E): H 8.108 8.108 8.292 -0.184 RESID 139 (Y): N 123.909 123.909 120.749 3.160 RESID 139 (Y): HA 4.102 4.102 4.700 -0.598 RESID 139 (Y): CA 53.598 53.598 58.393 -4.795 RESID 139 (Y): CB 36.271 36.271 38.129 -1.858 RESID 139 (Y): H 8.372 8.372 8.749 -0.377 RESID 140 (P): HA 3.394 3.394 4.300 -0.906 RESID 140 (P): CA 60.263 60.263 63.772 -3.509 RESID 140 (P): CB 29.852 29.852 31.776 -1.924 RESID 141 (F): N 123.353 123.353 118.806 4.547 RESID 141 (F): HA 4.536 4.536 4.187 0.349 RESID 141 (F): CA 55.133 55.133 58.794 -3.661 RESID 141 (F): CB 35.108 35.108 38.577 -3.469 RESID 141 (F): H 8.304 8.304 6.985 1.319 RESID 142 (N): N 118.075 118.075 119.125 -1.050 RESID 142 (N): HA 4.660 4.660 4.655 0.005 RESID 142 (N): CA 50.245 50.245 52.556 -2.311 RESID 142 (N): CB 35.363 35.363 38.094 -2.731 RESID 142 (N): H 8.285 8.285 8.768 -0.483 RESID 143 (Q): N 119.628 119.628 116.844 2.784 RESID 143 (Q): HA 4.380 4.380 4.442 -0.062 RESID 143 (Q): CA 52.792 52.792 55.573 -2.781 RESID 143 (Q): CB 26.579 26.579 30.754 -4.175 RESID 143 (Q): H 8.156 8.156 7.998 0.158 RESID 144 (S): N 117.221 117.221 112.821 4.400 RESID 144 (S): HA 4.830 4.830 4.636 0.194 RESID 144 (S): CA 53.218 53.218 59.376 -6.158 RESID 144 (S): CB 60.633 60.633 63.985 -3.352 RESID 144 (S): H 8.248 8.248 8.534 -0.286 RESID 145 (P): HA 4.476 4.476 4.434 0.042 RESID 145 (P): CA 60.083 60.083 62.977 -2.894 RESID 145 (P): CB 29.352 29.352 30.686 -1.334 RESID 146 (V): N 120.050 120.050 122.665 -2.615 RESID 146 (V): HA 4.305 4.305 4.475 -0.170 RESID 146 (V): CA 58.265 58.265 59.298 -1.033 RESID 146 (V): CB 30.081 30.081 31.138 -1.057 RESID 146 (V): H 8.218 8.218 7.865 0.353 RESID 147 (V): N 117.271 117.271 120.532 -3.261 RESID 147 (V): HA 5.691 5.691 5.073 0.618 RESID 147 (V): CA 55.388 55.388 60.289 -4.901 RESID 147 (V): CB 32.761 32.761 35.883 -3.122 RESID 147 (V): H 9.077 9.077 7.637 1.440 RESID 148 (T): N 107.103 107.103 115.673 -8.570 RESID 148 (T): HA 4.906 4.906 4.641 0.265 RESID 148 (T): CA 58.020 58.020 60.875 -2.855 RESID 148 (T): CB 67.765 67.765 70.234 -2.469 RESID 148 (T): H 8.442 8.442 8.118 0.324 RESID 149 (R): N 120.370 120.370 128.355 -7.985 RESID 149 (R): HA 5.631 5.631 5.076 0.555 RESID 149 (R): CA 51.979 51.979 55.417 -3.438 RESID 149 (R): CB 33.261 33.261 33.013 0.248 RESID 149 (R): H 7.623 7.623 8.658 -1.035 RESID 150 (S): N 113.789 113.789 118.248 -4.459 RESID 150 (S): HA 4.790 4.790 4.817 -0.027 RESID 150 (S): CA 54.647 54.647 57.016 -2.369 RESID 150 (S): CB 63.412 63.412 66.336 -2.924 RESID 150 (S): H 8.709 8.709 8.835 -0.126 RESID 151 (C): N 120.824 120.824 120.250 0.574 RESID 151 (C): HA 5.141 5.141 4.479 0.662 RESID 151 (C): CA 55.095 55.095 59.203 -4.108 RESID 151 (C): CB 42.021 42.021 26.984 15.037 RESID 151 (C): H 8.473 8.473 8.680 -0.207 RESID 152 (S): N 115.253 115.253 116.381 -1.128 RESID 152 (S): HA 4.834 4.834 4.737 0.097 RESID 152 (S): CA 54.771 54.771 57.090 -2.319 RESID 152 (S): CB 62.761 62.761 64.929 -2.168 RESID 152 (S): H 9.052 9.052 8.776 0.276 RESID 153 (S): N 120.787 120.787 116.872 3.915 RESID 153 (S): HA 4.930 4.930 4.688 0.242 RESID 153 (S): CA 55.479 55.479 58.020 -2.542 RESID 153 (S): CB 61.137 61.137 63.401 -2.264 RESID 153 (S): H 8.783 8.783 8.794 -0.011 RESID 154 (S): N 117.808 117.808 116.063 1.745 RESID 154 (S): HA 4.555 4.555 4.708 -0.153 RESID 154 (S): CA 54.084 54.084 57.455 -3.371 RESID 154 (S): CB 60.141 60.141 63.897 -3.756 RESID 154 (S): H 8.300 8.300 7.620 0.680 RESID 155 (C): N 125.978 125.978 123.870 2.108 RESID 155 (C): HA 4.372 4.372 4.425 -0.053 RESID 155 (C): CA 55.638 55.638 59.452 -3.814 RESID 155 (C): CB 37.300 37.300 25.765 11.535 RESID 155 (C): H 8.668 8.668 8.610 0.058 RESID 156 (V): N 129.527 129.527 126.608 2.919 RESID 156 (V): HA 4.165 4.165 4.292 -0.127 RESID 156 (V): CA 58.943 58.943 61.480 -2.537 RESID 156 (V): CB 30.381 30.381 35.747 -5.366 RESID 156 (V): H 8.239 8.239 8.319 -0.080 RESID 157 (A): N 130.280 130.280 128.019 2.261 RESID 157 (A): HA 4.142 4.142 4.620 -0.478 RESID 157 (A): CA 49.047 49.047 51.486 -2.439 RESID 157 (A): CB 16.567 16.567 19.080 -2.513 RESID 157 (A): H 8.414 8.414 8.386 0.028 RESID 158 (T): N 115.127 115.127 118.657 -3.530 RESID 158 (T): HA 4.214 4.214 4.240 -0.026 RESID 158 (T): CA 59.207 59.207 62.620 -3.413 RESID 158 (T): CB 66.814 66.814 68.522 -1.708 RESID 158 (T): H 8.219 8.219 8.546 -0.327 RESID 159 (D): N 125.274 125.274 129.443 -4.169 RESID 159 (D): HA 4.858 4.858 5.005 -0.147 RESID 159 (D): CA 49.315 49.315 51.983 -2.668 RESID 159 (D): CB 38.260 38.260 42.028 -3.768 RESID 159 (D): H 8.548 8.548 7.944 0.604 RESID 160 (P): HA 4.380 4.380 4.450 -0.070 RESID 160 (P): CA 61.319 61.319 63.947 -2.628 RESID 160 (P): CB 29.002 29.002 32.194 -3.192 RESID 161 (D): N 116.981 116.981 117.558 -0.577 RESID 161 (D): HA 4.709 4.709 4.500 0.209 RESID 161 (D): CA 51.383 51.383 54.827 -3.443 RESID 161 (D): CB 37.609 37.609 40.583 -2.974 RESID 161 (D): H 8.402 8.402 8.409 -0.007 RESID 162 (S): N 115.678 115.678 113.097 2.581 RESID 162 (S): HA 4.477 4.477 4.291 0.186 RESID 162 (S): CA 55.371 55.371 58.923 -3.552 RESID 162 (S): CB 60.763 60.763 62.229 -1.466 RESID 162 (S): H 7.865 7.865 8.232 -0.367 RESID 163 (I): N 122.425 122.425 118.837 3.588 RESID 163 (I): HA 4.190 4.190 3.918 0.272 RESID 163 (I): CA 58.539 58.539 63.282 -4.743 RESID 163 (I): CB 35.563 35.563 38.003 -2.440 RESID 163 (I): H 8.098 8.098 7.943 0.155 RESID 164 (G): N 112.830 112.830 106.826 6.004 RESID 164 (G): CA 42.342 42.342 44.995 -2.653 RESID 164 (G): H 8.564 8.564 7.930 0.634 RESID 165 (A): N 123.606 123.606 121.955 1.651 RESID 165 (A): HA 4.318 4.318 3.946 0.372 RESID 165 (A): CA 49.188 49.188 52.474 -3.286 RESID 165 (A): CB 16.158 16.158 17.145 -0.987 RESID 165 (A): H 7.901 7.901 8.007 -0.106 RESID 166 (A): N 122.736 122.736 119.148 3.588 RESID 166 (A): HA 4.232 4.232 4.199 0.033 RESID 166 (A): CA 49.778 49.778 52.903 -3.125 RESID 166 (A): CB 16.171 16.171 19.400 -3.229 RESID 166 (A): H 8.243 8.243 7.838 0.405 RESID 167 (H): N 114.237 114.237 117.992 -3.755 RESID 167 (H): HA 4.987 4.987 4.656 0.331 RESID 167 (H): CA 51.148 51.148 53.897 -2.749 RESID 167 (H): CB 27.221 27.221 28.738 -1.517 RESID 167 (H): H 7.931 7.931 7.802 0.129 RESID 168 (L): N 123.034 123.034 126.085 -3.051 RESID 168 (L): HA 4.480 4.480 4.374 0.106 RESID 168 (L): CA 52.044 52.044 54.364 -2.320 RESID 168 (L): CB 40.719 40.719 41.789 -1.070 RESID 168 (L): H 8.371 8.371 8.139 0.232 RESID 169 (I): N 121.493 121.493 125.476 -3.983 RESID 169 (I): HA 4.907 4.907 4.798 0.109 RESID 169 (I): CA 56.856 56.856 58.589 -1.733 RESID 169 (I): CB 37.464 37.464 37.614 -0.149 RESID 169 (I): H 8.097 8.097 8.297 -0.200 RESID 170 (F): N 125.500 125.500 129.033 -3.533 RESID 170 (F): HA 4.930 4.930 4.657 0.273 RESID 170 (F): CA 52.803 52.803 57.276 -4.473 RESID 170 (F): CB 38.773 38.773 40.391 -1.618 RESID 170 (F): H 9.246 9.246 8.317 0.929 RESID 171 (C): N 118.630 118.630 119.921 -1.291 RESID 171 (C): HA 5.361 5.361 5.339 0.022 RESID 171 (C): CA 49.869 49.869 55.572 -5.703 RESID 171 (C): CB 42.371 42.371 30.130 12.241 RESID 171 (C): H 8.577 8.577 8.456 0.121 RESID 172 (C): N 118.255 118.255 117.347 0.908 RESID 172 (C): HA 4.459 4.459 4.874 -0.415 RESID 172 (C): CA 51.892 51.892 58.008 -6.116 RESID 172 (C): CB 41.131 41.131 29.107 12.024 RESID 172 (C): H 8.679 8.679 8.181 0.498 RESID 173 (F): N 119.428 119.428 118.540 0.888 RESID 173 (F): HA 5.148 5.148 4.907 0.241 RESID 173 (F): CA 55.243 55.243 57.629 -2.386 RESID 173 (F): CB 37.440 37.440 40.172 -2.732 RESID 173 (F): H 8.810 8.810 8.596 0.214 RESID 174 (R): N 119.247 119.247 120.917 -1.670 RESID 174 (R): HA 4.774 4.774 4.648 0.126 RESID 174 (R): CA 51.136 51.136 54.529 -3.393 RESID 174 (R): CB 31.229 31.229 33.535 -2.306 RESID 174 (R): H 7.450 7.450 7.484 -0.034 RESID 175 (D): N 119.844 119.844 124.166 -4.322 RESID 175 (D): HA 4.846 4.846 4.906 -0.060 RESID 175 (D): CA 52.514 52.514 54.994 -2.480 RESID 175 (D): CB 38.535 38.535 40.455 -1.920 RESID 175 (D): H 8.290 8.290 8.675 -0.385 RESID 176 (L): N 114.448 114.448 119.993 -5.545 RESID 176 (L): HA 3.344 3.344 3.745 -0.401 RESID 176 (L): CA 52.139 52.139 55.480 -3.341 RESID 176 (L): CB 33.886 33.886 38.867 -4.981 RESID 176 (L): H 9.298 9.298 8.840 0.458 RESID 177 (C): N 112.101 112.101 116.669 -4.568 RESID 177 (C): HA 4.547 4.547 4.270 0.277 RESID 177 (C): CA 53.532 53.532 60.308 -6.776 RESID 177 (C): CB 41.582 41.582 27.488 14.094 RESID 177 (C): H 7.834 7.834 7.975 -0.141 RESID 178 (N): N 122.157 122.157 119.384 2.773 RESID 178 (N): HA 4.778 4.778 4.773 0.005 RESID 178 (N): CA 49.564 49.564 52.139 -2.575 RESID 178 (N): CB 33.138 33.138 37.837 -4.699 RESID 178 (N): H 9.014 9.014 8.220 0.794 RESID 179 (S): N 109.444 109.444 115.863 -6.419 RESID 179 (S): HA 3.945 3.945 4.346 -0.401 RESID 179 (S): CA 55.092 55.092 58.602 -3.510 RESID 179 (S): CB 59.118 59.118 63.548 -4.430 RESID 179 (S): H 7.482 7.482 8.515 -1.033 RESID 180 (E): N 120.035 120.035 119.549 0.486 RESID 180 (E): HA 4.359 4.359 4.439 -0.080 RESID 180 (E): CA 52.226 52.226 55.399 -3.173 RESID 180 (E): CB 28.439 28.439 32.450 -4.011 RESID 180 (E): H 7.936 7.936 7.749 0.187 N HA C CA CB H RESID 102 (K): -5.346 0.101 ----- -3.607 -2.969 -0.240 RESID 103 (C): -2.773 0.243 ----- -9.412 7.806 -0.223 RESID 104 (Y): -2.311 0.487 ----- -2.315 -1.895 -0.494 RESID 105 (T): -3.810 -0.066 ----- -2.710 -0.419 1.333 RESID 106 (C): -15.339 0.098 ----- -2.443 13.542 0.037 RESID 107 (K): 0.371 0.248 ----- -4.046 -1.981 -0.086 RESID 108 (E): 0.698 0.179 ----- -3.871 -5.295 -0.202 RESID 109 (P): ----- 0.186 ----- -3.751 -3.737 ----- RESID 110 (M): -0.689 0.100 ----- -3.703 -0.908 0.818 RESID 111 (T): -4.293 0.358 ----- -4.950 -2.036 -0.275 RESID 112 (S): -3.433 -0.192 ----- -2.677 -3.002 0.243 RESID 113 (A): -5.564 -0.166 ----- -1.457 -2.811 0.366 RESID 114 (S): -8.000 0.387 ----- -3.787 -2.175 -0.706 RESID 115 (C): 7.280 0.788 ----- -5.836 15.386 -0.819 RESID 116 (R): 1.109 -0.085 ----- -3.477 -2.527 -0.304 RESID 117 (T): 4.179 -0.324 ----- 0.354 -5.802 0.132 RESID 118 (I): 3.112 0.207 ----- -1.571 -1.972 0.201 RESID 119 (T): 3.163 -0.096 ----- -2.505 -3.211 0.318 RESID 120 (R): 1.263 -0.228 ----- -1.146 -2.944 0.052 RESID 121 (C): 2.595 0.366 ----- -9.622 5.295 0.236 RESID 122 (K): -1.040 -0.001 ----- -2.243 -4.673 0.207 RESID 123 (P): ----- -0.105 ----- -1.699 -3.324 ----- RESID 124 (E): -5.808 0.042 ----- -3.054 -3.724 0.551 RESID 125 (D): 1.086 -0.198 ----- -1.510 -4.709 -0.034 RESID 126 (T): 1.334 -0.031 ----- -3.336 -1.974 0.235 RESID 127 (A): 0.926 0.408 ----- -2.927 -0.040 0.837 RESID 128 (C): -2.646 0.727 ----- -9.572 3.595 0.486 RESID 129 (M): 6.268 0.604 ----- -3.387 -2.210 0.404 RESID 130 (T): 3.088 0.185 ----- -2.118 -3.516 0.654 RESID 131 (T): 2.479 0.516 ----- -3.856 -2.960 0.530 RESID 132 (L): -1.679 0.143 ----- -1.707 -1.776 0.096 RESID 133 (V): 4.486 -0.569 ----- -0.890 -4.173 1.044 RESID 134 (T): -5.879 0.038 ----- -4.556 -2.712 -0.149 RESID 135 (V): -4.783 0.201 ----- -4.549 -2.602 -0.568 RESID 136 (E): 4.703 -0.110 ----- -2.405 -5.064 0.380 RESID 137 (A): -0.274 -0.004 ----- -3.061 -2.964 -0.143 RESID 138 (E): -2.816 -0.215 ----- -2.721 -5.098 -0.184 RESID 139 (Y): 3.160 -0.598 ----- -4.795 -1.858 -0.377 RESID 140 (P): ----- -0.906 ----- -3.509 -1.924 ----- RESID 141 (F): 4.547 0.349 ----- -3.661 -3.469 1.319 RESID 142 (N): -1.050 0.005 ----- -2.311 -2.731 -0.483 RESID 143 (Q): 2.784 -0.062 ----- -2.781 -4.175 0.158 RESID 144 (S): 4.400 0.194 ----- -6.158 -3.352 -0.286 RESID 145 (P): ----- 0.042 ----- -2.894 -1.334 ----- RESID 146 (V): -2.615 -0.170 ----- -1.033 -1.057 0.353 RESID 147 (V): -3.261 0.618 ----- -4.901 -3.122 1.440 RESID 148 (T): -8.570 0.265 ----- -2.855 -2.469 0.324 RESID 149 (R): -7.985 0.555 ----- -3.438 0.248 -1.035 RESID 150 (S): -4.459 -0.027 ----- -2.369 -2.924 -0.126 RESID 151 (C): 0.574 0.662 ----- -4.108 15.037 -0.207 RESID 152 (S): -1.128 0.097 ----- -2.319 -2.168 0.276 RESID 153 (S): 3.915 0.242 ----- -2.542 -2.264 -0.011 RESID 154 (S): 1.745 -0.153 ----- -3.371 -3.756 0.680 RESID 155 (C): 2.108 -0.053 ----- -3.814 11.535 0.058 RESID 156 (V): 2.919 -0.127 ----- -2.537 -5.366 -0.080 RESID 157 (A): 2.261 -0.478 ----- -2.439 -2.513 0.028 RESID 158 (T): -3.530 -0.026 ----- -3.413 -1.708 -0.327 RESID 159 (D): -4.169 -0.147 ----- -2.668 -3.768 0.604 RESID 160 (P): ----- -0.070 ----- -2.628 -3.192 ----- RESID 161 (D): -0.577 0.209 ----- -3.443 -2.974 -0.007 RESID 162 (S): 2.581 0.186 ----- -3.552 -1.466 -0.367 RESID 163 (I): 3.588 0.272 ----- -4.743 -2.440 0.155 RESID 164 (G): 6.004 ----- ----- -2.653 ----- 0.634 RESID 165 (A): 1.651 0.372 ----- -3.286 -0.987 -0.106 RESID 166 (A): 3.588 0.033 ----- -3.125 -3.229 0.405 RESID 167 (H): -3.755 0.331 ----- -2.749 -1.517 0.129 RESID 168 (L): -3.051 0.106 ----- -2.320 -1.070 0.232 RESID 169 (I): -3.983 0.109 ----- -1.733 -0.149 -0.200 RESID 170 (F): -3.533 0.273 ----- -4.473 -1.618 0.929 RESID 171 (C): -1.291 0.022 ----- -5.703 12.241 0.121 RESID 172 (C): 0.908 -0.415 ----- -6.116 12.024 0.498 RESID 173 (F): 0.888 0.241 ----- -2.386 -2.732 0.214 RESID 174 (R): -1.670 0.126 ----- -3.393 -2.306 -0.034 RESID 175 (D): -4.322 -0.060 ----- -2.480 -1.920 -0.385 RESID 176 (L): -5.545 -0.401 ----- -3.341 -4.981 0.458 RESID 177 (C): -4.568 0.277 ----- -6.776 14.094 -0.141 RESID 178 (N): 2.773 0.005 ----- -2.575 -4.699 0.794 RESID 179 (S): -6.419 -0.401 ----- -3.510 -4.430 -1.033 RESID 180 (E): 0.486 -0.080 ----- -3.173 -4.011 0.187 DATA CS_STAT_INFO N RMS: 4.152 ppm Count: 75 Average Difference: 0.656 +/- 4.127 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 81 Average Difference: -0.070 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.798 ppm Count: 80 Average Difference: 3.386 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 5.055 ppm Count: 79 Average Difference: 0.994 +/- 4.988 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 75 Average Difference: -0.128 +/- 0.494 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 125.541 2.321 RESID 101 (L): HA 4.634 4.634 4.604 0.030 RESID 101 (L): CA 51.876 51.876 54.148 -2.272 RESID 101 (L): CB 42.021 42.021 42.684 -0.663 RESID 101 (L): H 8.754 8.754 8.927 -0.173 RESID 102 (K): N 121.006 121.006 127.485 -6.479 RESID 102 (K): HA 5.261 5.261 5.066 0.195 RESID 102 (K): CA 51.592 51.592 56.049 -4.457 RESID 102 (K): CB 32.019 32.019 33.613 -1.594 RESID 102 (K): H 7.879 7.879 8.981 -1.102 RESID 103 (C): N 117.708 117.708 122.648 -4.940 RESID 103 (C): HA 4.946 4.946 4.709 0.237 RESID 103 (C): CA 48.998 48.998 58.254 -9.256 RESID 103 (C): CB 38.912 38.912 31.299 7.613 RESID 103 (C): H 8.427 8.427 8.535 -0.108 RESID 104 (Y): N 121.098 121.098 123.380 -2.282 RESID 104 (Y): HA 5.136 5.136 4.626 0.510 RESID 104 (Y): CA 55.542 55.542 58.022 -2.480 RESID 104 (Y): CB 34.783 34.783 36.597 -1.814 RESID 104 (Y): H 8.442 8.442 8.803 -0.361 RESID 105 (T): N 110.634 110.634 112.492 -1.858 RESID 105 (T): HA 4.624 4.624 4.754 -0.130 RESID 105 (T): CA 57.375 57.375 60.348 -2.973 RESID 105 (T): CB 70.082 70.082 70.827 -0.745 RESID 105 (T): H 9.312 9.312 8.229 1.083 RESID 106 (C): N 109.134 109.134 125.362 -16.228 RESID 106 (C): HA 4.842 4.842 4.764 0.078 RESID 106 (C): CA 54.234 54.234 57.361 -3.127 RESID 106 (C): CB 43.098 43.098 29.269 13.829 RESID 106 (C): H 8.260 8.260 8.403 -0.143 RESID 107 (K): N 120.821 120.821 120.625 0.196 RESID 107 (K): HA 4.368 4.368 4.196 0.172 RESID 107 (K): CA 54.209 54.209 58.109 -3.900 RESID 107 (K): CB 30.567 30.567 32.559 -1.992 RESID 107 (K): H 8.624 8.624 8.501 0.123 RESID 108 (E): N 118.533 118.533 117.607 0.926 RESID 108 (E): HA 4.728 4.728 4.704 0.024 RESID 108 (E): CA 49.712 49.712 53.914 -4.202 RESID 108 (E): CB 27.002 27.002 31.141 -4.139 RESID 108 (E): H 7.627 7.627 8.086 -0.459 RESID 109 (P): HA 4.557 4.557 4.437 0.120 RESID 109 (P): CA 59.633 59.633 63.186 -3.553 RESID 109 (P): CB 28.572 28.572 31.198 -2.626 RESID 110 (M): N 122.942 122.942 124.543 -1.601 RESID 110 (M): HA 4.827 4.827 4.695 0.132 RESID 110 (M): CA 51.502 51.502 54.402 -2.900 RESID 110 (M): CB 34.636 34.636 34.590 0.046 RESID 110 (M): H 9.017 9.017 7.922 1.095 RESID 111 (T): N 110.520 110.520 115.155 -4.635 RESID 111 (T): HA 4.540 4.540 4.015 0.525 RESID 111 (T): CA 59.003 59.003 64.452 -5.449 RESID 111 (T): CB 66.636 66.636 68.683 -2.047 RESID 111 (T): H 8.300 8.300 8.634 -0.334 RESID 112 (S): N 115.512 115.512 118.064 -2.552 RESID 112 (S): HA 3.884 3.884 4.716 -0.832 RESID 112 (S): CA 57.909 57.909 58.110 -0.201 RESID 112 (S): CB 59.416 59.416 62.760 -3.344 RESID 112 (S): H 8.800 8.800 8.150 0.650 RESID 113 (A): N 118.939 118.939 129.668 -10.729 RESID 113 (A): HA 4.011 4.011 4.559 -0.548 RESID 113 (A): CA 51.061 51.061 52.348 -1.287 RESID 113 (A): CB 15.544 15.544 21.018 -5.474 RESID 113 (A): H 8.331 8.331 7.625 0.706 RESID 114 (S): N 110.843 110.843 117.321 -6.478 RESID 114 (S): HA 4.515 4.515 4.200 0.315 RESID 114 (S): CA 55.891 55.891 59.791 -3.900 RESID 114 (S): CB 61.376 61.376 63.327 -1.951 RESID 114 (S): H 7.561 7.561 8.393 -0.832 RESID 115 (C): N 124.537 124.537 121.258 3.279 RESID 115 (C): HA 5.081 5.081 4.189 0.892 RESID 115 (C): CA 53.227 53.227 59.844 -6.617 RESID 115 (C): CB 41.064 41.064 25.134 15.930 RESID 115 (C): H 7.576 7.576 8.128 -0.552 RESID 116 (R): N 121.872 121.872 122.446 -0.574 RESID 116 (R): HA 4.495 4.495 4.604 -0.109 RESID 116 (R): CA 51.903 51.903 55.261 -3.358 RESID 116 (R): CB 28.608 28.608 32.213 -3.605 RESID 116 (R): H 7.869 7.869 8.156 -0.287 RESID 117 (T): N 119.541 119.541 117.053 2.488 RESID 117 (T): HA 4.311 4.311 4.669 -0.358 RESID 117 (T): CA 61.472 61.472 61.315 0.157 RESID 117 (T): CB 65.543 65.543 72.314 -6.771 RESID 117 (T): H 8.309 8.309 8.374 -0.065 RESID 118 (I): N 129.953 129.953 126.466 3.487 RESID 118 (I): HA 3.924 3.924 3.795 0.129 RESID 118 (I): CA 60.351 60.351 62.013 -1.662 RESID 118 (I): CB 34.735 34.735 36.773 -2.038 RESID 118 (I): H 8.949 8.949 8.643 0.306 RESID 119 (T): N 126.753 126.753 123.808 2.945 RESID 119 (T): HA 4.475 4.475 4.616 -0.141 RESID 119 (T): CA 58.200 58.200 60.700 -2.499 RESID 119 (T): CB 67.794 67.794 70.991 -3.197 RESID 119 (T): H 8.711 8.711 8.564 0.147 RESID 120 (R): N 126.298 126.298 125.506 0.792 RESID 120 (R): HA 4.293 4.293 4.485 -0.192 RESID 120 (R): CA 53.380 53.380 55.779 -2.399 RESID 120 (R): CB 26.640 26.640 30.327 -3.687 RESID 120 (R): H 8.549 8.549 8.522 0.027 RESID 121 (C): N 125.959 125.959 123.593 2.366 RESID 121 (C): HA 4.774 4.774 4.457 0.317 RESID 121 (C): CA 48.887 48.887 58.372 -9.485 RESID 121 (C): CB 33.669 33.669 28.394 5.275 RESID 121 (C): H 8.747 8.747 8.589 0.158 RESID 122 (K): N 119.892 119.892 120.608 -0.716 RESID 122 (K): HA 4.489 4.489 4.475 0.014 RESID 122 (K): CA 52.781 52.781 54.957 -2.176 RESID 122 (K): CB 27.458 27.458 32.431 -4.973 RESID 122 (K): H 8.576 8.576 8.382 0.194 RESID 123 (P): HA 4.249 4.249 4.402 -0.153 RESID 123 (P): CA 63.009 63.009 64.614 -1.605 RESID 123 (P): CB 28.688 28.688 32.036 -3.348 RESID 124 (E): N 112.877 112.877 117.768 -4.891 RESID 124 (E): HA 4.222 4.222 4.226 -0.004 RESID 124 (E): CA 54.020 54.020 56.701 -2.681 RESID 124 (E): CB 25.773 25.773 29.633 -3.860 RESID 124 (E): H 8.892 8.892 8.382 0.510 RESID 125 (D): N 120.983 120.983 118.984 1.999 RESID 125 (D): HA 4.514 4.514 4.767 -0.253 RESID 125 (D): CA 53.162 53.162 54.870 -1.708 RESID 125 (D): CB 37.075 37.075 41.986 -4.912 RESID 125 (D): H 7.675 7.675 7.382 0.293 RESID 126 (T): N 110.714 110.714 109.909 0.805 RESID 126 (T): HA 4.445 4.445 4.494 -0.049 RESID 126 (T): CA 57.795 57.795 61.103 -3.308 RESID 126 (T): CB 68.080 68.080 69.921 -1.841 RESID 126 (T): H 8.139 8.139 7.972 0.167 RESID 127 (A): N 123.060 123.060 122.805 0.255 RESID 127 (A): HA 4.969 4.969 4.938 0.031 RESID 127 (A): CA 47.826 47.826 51.190 -3.364 RESID 127 (A): CB 21.011 21.011 21.575 -0.563 RESID 127 (A): H 8.408 8.408 7.627 0.781 RESID 128 (C): N 115.816 115.816 119.833 -4.017 RESID 128 (C): HA 5.405 5.405 4.606 0.799 RESID 128 (C): CA 49.138 49.138 58.869 -9.731 RESID 128 (C): CB 33.728 33.728 29.623 4.105 RESID 128 (C): H 8.764 8.764 8.375 0.389 RESID 129 (M): N 126.078 126.078 119.263 6.815 RESID 129 (M): HA 5.485 5.485 4.867 0.618 RESID 129 (M): CA 51.630 51.630 55.145 -3.515 RESID 129 (M): CB 35.308 35.308 37.559 -2.251 RESID 129 (M): H 9.366 9.366 8.901 0.465 RESID 130 (T): N 123.706 123.706 119.559 4.147 RESID 130 (T): HA 5.177 5.177 5.284 -0.107 RESID 130 (T): CA 59.260 59.260 61.265 -2.005 RESID 130 (T): CB 68.549 68.549 72.379 -3.830 RESID 130 (T): H 8.903 8.903 8.062 0.841 RESID 131 (T): N 123.644 123.644 119.269 4.375 RESID 131 (T): HA 5.110 5.110 5.147 -0.037 RESID 131 (T): CA 58.370 58.370 61.910 -3.540 RESID 131 (T): CB 66.519 66.519 71.254 -4.735 RESID 131 (T): H 9.284 9.284 9.008 0.276 RESID 132 (L): N 128.357 128.357 128.786 -0.429 RESID 132 (L): HA 4.783 4.783 4.831 -0.048 RESID 132 (L): CA 51.904 51.904 54.045 -2.141 RESID 132 (L): CB 40.772 40.772 45.172 -4.400 RESID 132 (L): H 9.113 9.113 8.764 0.349 RESID 133 (V): N 126.345 126.345 122.680 3.665 RESID 133 (V): HA 4.117 4.117 4.671 -0.554 RESID 133 (V): CA 59.945 59.945 60.492 -0.547 RESID 133 (V): CB 29.536 29.536 33.310 -3.774 RESID 133 (V): H 8.634 8.634 8.285 0.349 RESID 134 (T): N 116.526 116.526 117.602 -1.076 RESID 134 (T): HA 4.470 4.470 4.623 -0.153 RESID 134 (T): CA 58.365 58.365 61.406 -3.041 RESID 134 (T): CB 66.576 66.576 70.806 -4.230 RESID 134 (T): H 7.962 7.962 8.397 -0.435 RESID 135 (V): N 121.426 121.426 122.306 -0.880 RESID 135 (V): HA 4.285 4.285 4.275 0.010 RESID 135 (V): CA 58.622 58.622 62.997 -4.375 RESID 135 (V): CB 30.236 30.236 32.806 -2.570 RESID 135 (V): H 8.161 8.161 8.290 -0.129 RESID 136 (E): N 123.625 123.625 121.934 1.691 RESID 136 (E): HA 4.347 4.347 4.607 -0.260 RESID 136 (E): CA 53.312 53.312 54.995 -1.683 RESID 136 (E): CB 26.839 26.839 31.791 -4.952 RESID 136 (E): H 8.417 8.417 7.974 0.443 RESID 137 (A): N 125.048 125.048 122.028 3.020 RESID 137 (A): HA 4.443 4.443 4.711 -0.268 RESID 137 (A): CA 49.144 49.144 52.946 -3.802 RESID 137 (A): CB 16.981 16.981 19.537 -2.555 RESID 137 (A): H 8.310 8.310 8.414 -0.104 RESID 138 (E): N 118.662 118.662 122.106 -3.444 RESID 138 (E): HA 4.449 4.449 4.295 0.154 RESID 138 (E): CA 52.265 52.265 54.378 -2.113 RESID 138 (E): CB 28.150 28.150 32.013 -3.863 RESID 138 (E): H 8.108 8.108 7.948 0.160 RESID 139 (Y): N 123.909 123.909 119.701 4.208 RESID 139 (Y): HA 4.102 4.102 5.000 -0.898 RESID 139 (Y): CA 53.598 53.598 57.139 -3.541 RESID 139 (Y): CB 36.271 36.271 37.300 -1.030 RESID 139 (Y): H 8.372 8.372 7.921 0.451 RESID 140 (P): HA 3.394 3.394 4.440 -1.046 RESID 140 (P): CA 60.263 60.263 63.833 -3.570 RESID 140 (P): CB 29.852 29.852 32.068 -2.216 RESID 141 (F): N 123.353 123.353 122.033 1.320 RESID 141 (F): HA 4.536 4.536 4.306 0.230 RESID 141 (F): CA 55.133 55.133 58.672 -3.539 RESID 141 (F): CB 35.108 35.108 39.934 -4.826 RESID 141 (F): H 8.304 8.304 8.045 0.259 RESID 142 (N): N 118.075 118.075 120.044 -1.969 RESID 142 (N): HA 4.660 4.660 4.627 0.033 RESID 142 (N): CA 50.245 50.245 51.150 -0.905 RESID 142 (N): CB 35.363 35.363 40.636 -5.273 RESID 142 (N): H 8.285 8.285 7.466 0.819 RESID 143 (Q): N 119.628 119.628 118.787 0.841 RESID 143 (Q): HA 4.380 4.380 4.227 0.153 RESID 143 (Q): CA 52.792 52.792 56.492 -3.700 RESID 143 (Q): CB 26.579 26.579 28.300 -1.721 RESID 143 (Q): H 8.156 8.156 8.277 -0.121 RESID 144 (S): N 117.221 117.221 119.927 -2.706 RESID 144 (S): HA 4.830 4.830 4.787 0.043 RESID 144 (S): CA 53.218 53.218 56.629 -3.411 RESID 144 (S): CB 60.633 60.633 64.504 -3.871 RESID 144 (S): H 8.248 8.248 8.235 0.013 RESID 145 (P): HA 4.476 4.476 4.667 -0.191 RESID 145 (P): CA 60.083 60.083 63.033 -2.950 RESID 145 (P): CB 29.352 29.352 32.629 -3.277 RESID 146 (V): N 120.050 120.050 121.364 -1.314 RESID 146 (V): HA 4.305 4.305 4.490 -0.185 RESID 146 (V): CA 58.265 58.265 61.125 -2.860 RESID 146 (V): CB 30.081 30.081 32.446 -2.365 RESID 146 (V): H 8.218 8.218 8.313 -0.095 RESID 147 (V): N 117.271 117.271 117.443 -0.172 RESID 147 (V): HA 5.691 5.691 4.785 0.906 RESID 147 (V): CA 55.388 55.388 60.337 -4.949 RESID 147 (V): CB 32.761 32.761 33.286 -0.525 RESID 147 (V): H 9.077 9.077 7.485 1.592 RESID 148 (T): N 107.103 107.103 115.453 -8.350 RESID 148 (T): HA 4.906 4.906 4.668 0.238 RESID 148 (T): CA 58.020 58.020 60.251 -2.231 RESID 148 (T): CB 67.765 67.765 71.597 -3.832 RESID 148 (T): H 8.442 8.442 8.011 0.431 RESID 149 (R): N 120.370 120.370 121.202 -0.832 RESID 149 (R): HA 5.631 5.631 5.112 0.519 RESID 149 (R): CA 51.979 51.979 55.591 -3.612 RESID 149 (R): CB 33.261 33.261 33.808 -0.547 RESID 149 (R): H 7.623 7.623 8.732 -1.109 RESID 150 (S): N 113.789 113.789 118.394 -4.605 RESID 150 (S): HA 4.790 4.790 4.832 -0.042 RESID 150 (S): CA 54.647 54.647 57.503 -2.856 RESID 150 (S): CB 63.412 63.412 67.477 -4.065 RESID 150 (S): H 8.709 8.709 8.817 -0.108 RESID 151 (C): N 120.824 120.824 120.585 0.239 RESID 151 (C): HA 5.141 5.141 4.414 0.727 RESID 151 (C): CA 55.095 55.095 59.397 -4.302 RESID 151 (C): CB 42.021 42.021 27.106 14.915 RESID 151 (C): H 8.473 8.473 8.658 -0.185 RESID 152 (S): N 115.253 115.253 115.591 -0.338 RESID 152 (S): HA 4.834 4.834 4.678 0.156 RESID 152 (S): CA 54.771 54.771 57.250 -2.479 RESID 152 (S): CB 62.761 62.761 64.778 -2.017 RESID 152 (S): H 9.052 9.052 8.604 0.448 RESID 153 (S): N 120.787 120.787 116.483 4.304 RESID 153 (S): HA 4.930 4.930 4.759 0.171 RESID 153 (S): CA 55.479 55.479 58.049 -2.570 RESID 153 (S): CB 61.137 61.137 63.240 -2.103 RESID 153 (S): H 8.783 8.783 8.830 -0.047 RESID 154 (S): N 117.808 117.808 115.635 2.173 RESID 154 (S): HA 4.555 4.555 4.737 -0.182 RESID 154 (S): CA 54.084 54.084 58.004 -3.920 RESID 154 (S): CB 60.141 60.141 63.820 -3.679 RESID 154 (S): H 8.300 8.300 7.682 0.618 RESID 155 (C): N 125.978 125.978 125.241 0.737 RESID 155 (C): HA 4.372 4.372 4.396 -0.024 RESID 155 (C): CA 55.638 55.638 59.580 -3.942 RESID 155 (C): CB 37.300 37.300 25.054 12.246 RESID 155 (C): H 8.668 8.668 8.731 -0.063 RESID 156 (V): N 129.527 129.527 127.228 2.299 RESID 156 (V): HA 4.165 4.165 4.282 -0.117 RESID 156 (V): CA 58.943 58.943 61.398 -2.455 RESID 156 (V): CB 30.381 30.381 35.473 -5.092 RESID 156 (V): H 8.239 8.239 8.224 0.015 RESID 157 (A): N 130.280 130.280 128.837 1.443 RESID 157 (A): HA 4.142 4.142 4.670 -0.528 RESID 157 (A): CA 49.047 49.047 51.891 -2.844 RESID 157 (A): CB 16.567 16.567 18.539 -1.972 RESID 157 (A): H 8.414 8.414 8.561 -0.147 RESID 158 (T): N 115.127 115.127 113.834 1.293 RESID 158 (T): HA 4.214 4.214 4.509 -0.295 RESID 158 (T): CA 59.207 59.207 61.881 -2.674 RESID 158 (T): CB 66.814 66.814 70.461 -3.647 RESID 158 (T): H 8.219 8.219 8.097 0.122 RESID 159 (D): N 125.274 125.274 127.551 -2.277 RESID 159 (D): HA 4.858 4.858 4.749 0.109 RESID 159 (D): CA 49.315 49.315 52.950 -3.635 RESID 159 (D): CB 38.260 38.260 41.282 -3.022 RESID 159 (D): H 8.548 8.548 8.175 0.373 RESID 160 (P): HA 4.380 4.380 4.281 0.099 RESID 160 (P): CA 61.319 61.319 64.098 -2.779 RESID 160 (P): CB 29.002 29.002 32.363 -3.361 RESID 161 (D): N 116.981 116.981 118.861 -1.880 RESID 161 (D): HA 4.709 4.709 4.400 0.309 RESID 161 (D): CA 51.383 51.383 53.482 -2.099 RESID 161 (D): CB 37.609 37.609 40.735 -3.126 RESID 161 (D): H 8.402 8.402 7.998 0.404 RESID 162 (S): N 115.678 115.678 112.937 2.741 RESID 162 (S): HA 4.477 4.477 4.247 0.230 RESID 162 (S): CA 55.371 55.371 58.764 -3.393 RESID 162 (S): CB 60.763 60.763 62.656 -1.893 RESID 162 (S): H 7.865 7.865 8.374 -0.509 RESID 163 (I): N 122.425 122.425 119.191 3.234 RESID 163 (I): HA 4.190 4.190 4.143 0.047 RESID 163 (I): CA 58.539 58.539 62.129 -3.590 RESID 163 (I): CB 35.563 35.563 37.807 -2.244 RESID 163 (I): H 8.098 8.098 7.977 0.121 RESID 164 (G): N 112.830 112.830 106.984 5.846 RESID 164 (G): CA 42.342 42.342 44.905 -2.563 RESID 164 (G): H 8.564 8.564 7.652 0.912 RESID 165 (A): N 123.606 123.606 120.285 3.321 RESID 165 (A): HA 4.318 4.318 4.214 0.104 RESID 165 (A): CA 49.188 49.188 52.645 -3.457 RESID 165 (A): CB 16.158 16.158 18.044 -1.886 RESID 165 (A): H 7.901 7.901 8.068 -0.167 RESID 166 (A): N 122.736 122.736 118.708 4.028 RESID 166 (A): HA 4.232 4.232 4.184 0.048 RESID 166 (A): CA 49.778 49.778 53.173 -3.395 RESID 166 (A): CB 16.171 16.171 19.887 -3.716 RESID 166 (A): H 8.243 8.243 8.029 0.214 RESID 167 (H): N 114.237 114.237 118.878 -4.641 RESID 167 (H): HA 4.987 4.987 4.814 0.173 RESID 167 (H): CA 51.148 51.148 54.397 -3.249 RESID 167 (H): CB 27.221 27.221 29.216 -1.995 RESID 167 (H): H 7.931 7.931 8.433 -0.502 RESID 168 (L): N 123.034 123.034 126.277 -3.243 RESID 168 (L): HA 4.480 4.480 4.390 0.090 RESID 168 (L): CA 52.044 52.044 54.460 -2.416 RESID 168 (L): CB 40.719 40.719 41.872 -1.153 RESID 168 (L): H 8.371 8.371 7.973 0.398 RESID 169 (I): N 121.493 121.493 125.183 -3.690 RESID 169 (I): HA 4.907 4.907 4.719 0.188 RESID 169 (I): CA 56.856 56.856 60.261 -3.405 RESID 169 (I): CB 37.464 37.464 38.432 -0.968 RESID 169 (I): H 8.097 8.097 8.346 -0.249 RESID 170 (F): N 125.500 125.500 129.113 -3.613 RESID 170 (F): HA 4.930 4.930 4.697 0.233 RESID 170 (F): CA 52.803 52.803 57.509 -4.706 RESID 170 (F): CB 38.773 38.773 40.372 -1.599 RESID 170 (F): H 9.246 9.246 8.090 1.156 RESID 171 (C): N 118.630 118.630 119.269 -0.639 RESID 171 (C): HA 5.361 5.361 5.226 0.135 RESID 171 (C): CA 49.869 49.869 55.529 -5.660 RESID 171 (C): CB 42.371 42.371 29.633 12.738 RESID 171 (C): H 8.577 8.577 8.488 0.089 RESID 172 (C): N 118.255 118.255 116.106 2.149 RESID 172 (C): HA 4.459 4.459 4.473 -0.014 RESID 172 (C): CA 51.892 51.892 57.066 -5.174 RESID 172 (C): CB 41.131 41.131 29.377 11.755 RESID 172 (C): H 8.679 8.679 8.315 0.364 RESID 173 (F): N 119.428 119.428 118.378 1.050 RESID 173 (F): HA 5.148 5.148 5.039 0.109 RESID 173 (F): CA 55.243 55.243 57.681 -2.438 RESID 173 (F): CB 37.440 37.440 39.639 -2.199 RESID 173 (F): H 8.810 8.810 8.416 0.394 RESID 174 (R): N 119.247 119.247 119.764 -0.517 RESID 174 (R): HA 4.774 4.774 4.616 0.158 RESID 174 (R): CA 51.136 51.136 55.029 -3.893 RESID 174 (R): CB 31.229 31.229 33.728 -2.499 RESID 174 (R): H 7.450 7.450 7.806 -0.356 RESID 175 (D): N 119.844 119.844 123.401 -3.557 RESID 175 (D): HA 4.846 4.846 4.789 0.057 RESID 175 (D): CA 52.514 52.514 55.444 -2.930 RESID 175 (D): CB 38.535 38.535 40.485 -1.950 RESID 175 (D): H 8.290 8.290 8.629 -0.339 RESID 176 (L): N 114.448 114.448 118.992 -4.544 RESID 176 (L): HA 3.344 3.344 3.774 -0.430 RESID 176 (L): CA 52.139 52.139 55.311 -3.172 RESID 176 (L): CB 33.886 33.886 38.894 -5.008 RESID 176 (L): H 9.298 9.298 8.830 0.468 RESID 177 (C): N 112.101 112.101 115.300 -3.199 RESID 177 (C): HA 4.547 4.547 4.218 0.329 RESID 177 (C): CA 53.532 53.532 60.123 -6.591 RESID 177 (C): CB 41.582 41.582 27.168 14.414 RESID 177 (C): H 7.834 7.834 7.893 -0.059 RESID 178 (N): N 122.157 122.157 118.880 3.277 RESID 178 (N): HA 4.778 4.778 4.752 0.026 RESID 178 (N): CA 49.564 49.564 52.580 -3.016 RESID 178 (N): CB 33.138 33.138 39.768 -6.630 RESID 178 (N): H 9.014 9.014 8.043 0.971 RESID 179 (S): N 109.444 109.444 116.131 -6.687 RESID 179 (S): HA 3.945 3.945 4.212 -0.267 RESID 179 (S): CA 55.092 55.092 57.716 -2.624 RESID 179 (S): CB 59.118 59.118 63.426 -4.309 RESID 179 (S): H 7.482 7.482 8.762 -1.280 RESID 180 (E): N 120.035 120.035 120.353 -0.318 RESID 180 (E): HA 4.359 4.359 4.493 -0.134 RESID 180 (E): CA 52.226 52.226 55.094 -2.868 RESID 180 (E): CB 28.439 28.439 31.871 -3.432 RESID 180 (E): H 7.936 7.936 7.762 0.174 N HA C CA CB H RESID 102 (K): -6.479 0.195 ----- -4.457 -1.594 -1.102 RESID 103 (C): -4.940 0.237 ----- -9.256 7.613 -0.108 RESID 104 (Y): -2.282 0.510 ----- -2.480 -1.814 -0.361 RESID 105 (T): -1.858 -0.130 ----- -2.973 -0.745 1.083 RESID 106 (C): -16.228 0.078 ----- -3.127 13.829 -0.143 RESID 107 (K): 0.196 0.172 ----- -3.900 -1.992 0.123 RESID 108 (E): 0.926 0.024 ----- -4.202 -4.139 -0.459 RESID 109 (P): ----- 0.120 ----- -3.553 -2.626 ----- RESID 110 (M): -1.601 0.132 ----- -2.900 0.046 1.095 RESID 111 (T): -4.635 0.525 ----- -5.449 -2.047 -0.334 RESID 112 (S): -2.552 -0.832 ----- -0.201 -3.344 0.650 RESID 113 (A): -10.729 -0.548 ----- -1.287 -5.474 0.706 RESID 114 (S): -6.478 0.315 ----- -3.900 -1.951 -0.832 RESID 115 (C): 3.279 0.892 ----- -6.617 15.930 -0.552 RESID 116 (R): -0.574 -0.109 ----- -3.358 -3.605 -0.287 RESID 117 (T): 2.488 -0.358 ----- 0.157 -6.771 -0.065 RESID 118 (I): 3.487 0.129 ----- -1.662 -2.038 0.306 RESID 119 (T): 2.945 -0.141 ----- -2.499 -3.197 0.147 RESID 120 (R): 0.792 -0.192 ----- -2.399 -3.687 0.027 RESID 121 (C): 2.366 0.317 ----- -9.485 5.275 0.158 RESID 122 (K): -0.716 0.014 ----- -2.176 -4.973 0.194 RESID 123 (P): ----- -0.153 ----- -1.605 -3.348 ----- RESID 124 (E): -4.891 -0.004 ----- -2.681 -3.860 0.510 RESID 125 (D): 1.999 -0.253 ----- -1.708 -4.912 0.293 RESID 126 (T): 0.805 -0.049 ----- -3.308 -1.841 0.167 RESID 127 (A): 0.255 0.031 ----- -3.364 -0.563 0.781 RESID 128 (C): -4.017 0.799 ----- -9.731 4.105 0.389 RESID 129 (M): 6.815 0.618 ----- -3.515 -2.251 0.465 RESID 130 (T): 4.147 -0.107 ----- -2.005 -3.830 0.841 RESID 131 (T): 4.375 -0.037 ----- -3.540 -4.735 0.276 RESID 132 (L): -0.429 -0.048 ----- -2.141 -4.400 0.349 RESID 133 (V): 3.665 -0.554 ----- -0.547 -3.774 0.349 RESID 134 (T): -1.076 -0.153 ----- -3.041 -4.230 -0.435 RESID 135 (V): -0.880 0.010 ----- -4.375 -2.570 -0.129 RESID 136 (E): 1.691 -0.260 ----- -1.683 -4.952 0.443 RESID 137 (A): 3.020 -0.268 ----- -3.802 -2.555 -0.104 RESID 138 (E): -3.444 0.154 ----- -2.113 -3.863 0.160 RESID 139 (Y): 4.208 -0.898 ----- -3.541 -1.030 0.451 RESID 140 (P): ----- -1.046 ----- -3.570 -2.216 ----- RESID 141 (F): 1.320 0.230 ----- -3.539 -4.826 0.259 RESID 142 (N): -1.969 0.033 ----- -0.905 -5.273 0.819 RESID 143 (Q): 0.841 0.153 ----- -3.700 -1.721 -0.121 RESID 144 (S): -2.706 0.043 ----- -3.411 -3.871 0.013 RESID 145 (P): ----- -0.191 ----- -2.950 -3.277 ----- RESID 146 (V): -1.314 -0.185 ----- -2.860 -2.365 -0.095 RESID 147 (V): -0.172 0.906 ----- -4.949 -0.525 1.592 RESID 148 (T): -8.350 0.238 ----- -2.231 -3.832 0.431 RESID 149 (R): -0.832 0.519 ----- -3.612 -0.547 -1.109 RESID 150 (S): -4.605 -0.042 ----- -2.856 -4.065 -0.108 RESID 151 (C): 0.239 0.727 ----- -4.302 14.915 -0.185 RESID 152 (S): -0.338 0.156 ----- -2.479 -2.017 0.448 RESID 153 (S): 4.304 0.171 ----- -2.570 -2.103 -0.047 RESID 154 (S): 2.173 -0.182 ----- -3.920 -3.679 0.618 RESID 155 (C): 0.737 -0.024 ----- -3.942 12.246 -0.063 RESID 156 (V): 2.299 -0.117 ----- -2.455 -5.092 0.015 RESID 157 (A): 1.443 -0.528 ----- -2.844 -1.972 -0.147 RESID 158 (T): 1.293 -0.295 ----- -2.674 -3.647 0.122 RESID 159 (D): -2.277 0.109 ----- -3.635 -3.022 0.373 RESID 160 (P): ----- 0.099 ----- -2.779 -3.361 ----- RESID 161 (D): -1.880 0.309 ----- -2.099 -3.126 0.404 RESID 162 (S): 2.741 0.230 ----- -3.393 -1.893 -0.509 RESID 163 (I): 3.234 0.047 ----- -3.590 -2.244 0.121 RESID 164 (G): 5.846 ----- ----- -2.563 ----- 0.912 RESID 165 (A): 3.321 0.104 ----- -3.457 -1.886 -0.167 RESID 166 (A): 4.028 0.048 ----- -3.395 -3.716 0.214 RESID 167 (H): -4.641 0.173 ----- -3.249 -1.995 -0.502 RESID 168 (L): -3.243 0.090 ----- -2.416 -1.153 0.398 RESID 169 (I): -3.690 0.188 ----- -3.405 -0.968 -0.249 RESID 170 (F): -3.613 0.233 ----- -4.706 -1.599 1.156 RESID 171 (C): -0.639 0.135 ----- -5.660 12.738 0.089 RESID 172 (C): 2.149 -0.014 ----- -5.174 11.755 0.364 RESID 173 (F): 1.050 0.109 ----- -2.438 -2.199 0.394 RESID 174 (R): -0.517 0.158 ----- -3.893 -2.499 -0.356 RESID 175 (D): -3.557 0.057 ----- -2.930 -1.950 -0.339 RESID 176 (L): -4.544 -0.430 ----- -3.172 -5.008 0.468 RESID 177 (C): -3.199 0.329 ----- -6.591 14.414 -0.059 RESID 178 (N): 3.277 0.026 ----- -3.016 -6.630 0.971 RESID 179 (S): -6.687 -0.267 ----- -2.624 -4.309 -1.280 RESID 180 (E): -0.318 -0.134 ----- -2.868 -3.432 0.174 DATA CS_STAT_INFO N RMS: 3.923 ppm Count: 75 Average Difference: 0.571 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 81 Average Difference: -0.032 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.750 ppm Count: 80 Average Difference: 3.344 +/- 1.708 ppm DATA CS_STAT_INFO CB RMS: 5.267 ppm Count: 79 Average Difference: 1.171 +/- 5.168 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 75 Average Difference: -0.132 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 125.476 2.386 RESID 101 (L): HA 4.634 4.634 4.583 0.051 RESID 101 (L): CA 51.876 51.876 54.706 -2.830 RESID 101 (L): CB 42.021 42.021 42.389 -0.368 RESID 101 (L): H 8.754 8.754 8.705 0.049 RESID 102 (K): N 121.006 121.006 126.833 -5.827 RESID 102 (K): HA 5.261 5.261 5.186 0.075 RESID 102 (K): CA 51.592 51.592 55.310 -3.718 RESID 102 (K): CB 32.019 32.019 34.847 -2.828 RESID 102 (K): H 7.879 7.879 8.648 -0.769 RESID 103 (C): N 117.708 117.708 122.398 -4.690 RESID 103 (C): HA 4.946 4.946 4.733 0.213 RESID 103 (C): CA 48.998 48.998 58.333 -9.335 RESID 103 (C): CB 38.912 38.912 31.095 7.817 RESID 103 (C): H 8.427 8.427 8.465 -0.038 RESID 104 (Y): N 121.098 121.098 122.680 -1.582 RESID 104 (Y): HA 5.136 5.136 4.650 0.486 RESID 104 (Y): CA 55.542 55.542 57.019 -1.477 RESID 104 (Y): CB 34.783 34.783 36.439 -1.656 RESID 104 (Y): H 8.442 8.442 8.812 -0.370 RESID 105 (T): N 110.634 110.634 114.616 -3.982 RESID 105 (T): HA 4.624 4.624 4.650 -0.026 RESID 105 (T): CA 57.375 57.375 60.383 -3.008 RESID 105 (T): CB 70.082 70.082 70.741 -0.659 RESID 105 (T): H 9.312 9.312 7.988 1.324 RESID 106 (C): N 109.134 109.134 123.650 -14.516 RESID 106 (C): HA 4.842 4.842 4.649 0.193 RESID 106 (C): CA 54.234 54.234 56.986 -2.752 RESID 106 (C): CB 43.098 43.098 29.238 13.860 RESID 106 (C): H 8.260 8.260 8.513 -0.253 RESID 107 (K): N 120.821 120.821 120.779 0.042 RESID 107 (K): HA 4.368 4.368 4.204 0.164 RESID 107 (K): CA 54.209 54.209 57.844 -3.635 RESID 107 (K): CB 30.567 30.567 32.517 -1.950 RESID 107 (K): H 8.624 8.624 8.702 -0.078 RESID 108 (E): N 118.533 118.533 119.903 -1.370 RESID 108 (E): HA 4.728 4.728 4.608 0.120 RESID 108 (E): CA 49.712 49.712 53.701 -3.989 RESID 108 (E): CB 27.002 27.002 29.731 -2.729 RESID 108 (E): H 7.627 7.627 8.167 -0.540 RESID 109 (P): HA 4.557 4.557 4.337 0.220 RESID 109 (P): CA 59.633 59.633 63.171 -3.538 RESID 109 (P): CB 28.572 28.572 31.253 -2.681 RESID 110 (M): N 122.942 122.942 124.203 -1.261 RESID 110 (M): HA 4.827 4.827 4.803 0.024 RESID 110 (M): CA 51.502 51.502 55.464 -3.962 RESID 110 (M): CB 34.636 34.636 34.498 0.138 RESID 110 (M): H 9.017 9.017 7.717 1.300 RESID 111 (T): N 110.520 110.520 119.519 -8.999 RESID 111 (T): HA 4.540 4.540 4.264 0.276 RESID 111 (T): CA 59.003 59.003 64.409 -5.406 RESID 111 (T): CB 66.636 66.636 68.892 -2.256 RESID 111 (T): H 8.300 8.300 8.466 -0.166 RESID 112 (S): N 115.512 115.512 116.327 -0.815 RESID 112 (S): HA 3.884 3.884 4.125 -0.241 RESID 112 (S): CA 57.909 57.909 60.156 -2.247 RESID 112 (S): CB 59.416 59.416 63.212 -3.796 RESID 112 (S): H 8.800 8.800 8.373 0.427 RESID 113 (A): N 118.939 118.939 122.787 -3.848 RESID 113 (A): HA 4.011 4.011 4.522 -0.511 RESID 113 (A): CA 51.061 51.061 50.852 0.209 RESID 113 (A): CB 15.544 15.544 21.004 -5.460 RESID 113 (A): H 8.331 8.331 7.290 1.041 RESID 114 (S): N 110.843 110.843 116.074 -5.231 RESID 114 (S): HA 4.515 4.515 4.294 0.221 RESID 114 (S): CA 55.891 55.891 58.777 -2.886 RESID 114 (S): CB 61.376 61.376 62.198 -0.822 RESID 114 (S): H 7.561 7.561 8.382 -0.821 RESID 115 (C): N 124.537 124.537 124.382 0.155 RESID 115 (C): HA 5.081 5.081 4.498 0.583 RESID 115 (C): CA 53.227 53.227 57.971 -4.744 RESID 115 (C): CB 41.064 41.064 26.081 14.983 RESID 115 (C): H 7.576 7.576 8.268 -0.692 RESID 116 (R): N 121.872 121.872 120.279 1.593 RESID 116 (R): HA 4.495 4.495 4.766 -0.271 RESID 116 (R): CA 51.903 51.903 54.899 -2.996 RESID 116 (R): CB 28.608 28.608 30.641 -2.033 RESID 116 (R): H 7.869 7.869 7.804 0.065 RESID 117 (T): N 119.541 119.541 116.800 2.741 RESID 117 (T): HA 4.311 4.311 4.612 -0.301 RESID 117 (T): CA 61.472 61.472 61.183 0.289 RESID 117 (T): CB 65.543 65.543 71.079 -5.536 RESID 117 (T): H 8.309 8.309 8.314 -0.005 RESID 118 (I): N 129.953 129.953 125.710 4.243 RESID 118 (I): HA 3.924 3.924 3.836 0.088 RESID 118 (I): CA 60.351 60.351 62.029 -1.678 RESID 118 (I): CB 34.735 34.735 36.564 -1.829 RESID 118 (I): H 8.949 8.949 8.690 0.259 RESID 119 (T): N 126.753 126.753 123.887 2.866 RESID 119 (T): HA 4.475 4.475 4.606 -0.131 RESID 119 (T): CA 58.200 58.200 60.842 -2.642 RESID 119 (T): CB 67.794 67.794 70.998 -3.204 RESID 119 (T): H 8.711 8.711 8.632 0.079 RESID 120 (R): N 126.298 126.298 125.038 1.260 RESID 120 (R): HA 4.293 4.293 4.507 -0.214 RESID 120 (R): CA 53.380 53.380 55.634 -2.254 RESID 120 (R): CB 26.640 26.640 30.068 -3.428 RESID 120 (R): H 8.549 8.549 8.450 0.099 RESID 121 (C): N 125.959 125.959 124.739 1.220 RESID 121 (C): HA 4.774 4.774 4.438 0.336 RESID 121 (C): CA 48.887 48.887 58.717 -9.830 RESID 121 (C): CB 33.669 33.669 28.145 5.524 RESID 121 (C): H 8.747 8.747 8.499 0.248 RESID 122 (K): N 119.892 119.892 121.722 -1.830 RESID 122 (K): HA 4.489 4.489 4.312 0.177 RESID 122 (K): CA 52.781 52.781 56.087 -3.306 RESID 122 (K): CB 27.458 27.458 32.557 -5.099 RESID 122 (K): H 8.576 8.576 8.408 0.168 RESID 123 (P): HA 4.249 4.249 4.324 -0.075 RESID 123 (P): CA 63.009 63.009 64.868 -1.859 RESID 123 (P): CB 28.688 28.688 31.747 -3.059 RESID 124 (E): N 112.877 112.877 118.727 -5.850 RESID 124 (E): HA 4.222 4.222 4.236 -0.014 RESID 124 (E): CA 54.020 54.020 56.464 -2.444 RESID 124 (E): CB 25.773 25.773 28.895 -3.122 RESID 124 (E): H 8.892 8.892 8.519 0.373 RESID 125 (D): N 120.983 120.983 119.434 1.549 RESID 125 (D): HA 4.514 4.514 4.681 -0.167 RESID 125 (D): CA 53.162 53.162 55.253 -2.091 RESID 125 (D): CB 37.075 37.075 41.345 -4.270 RESID 125 (D): H 7.675 7.675 7.837 -0.162 RESID 126 (T): N 110.714 110.714 110.913 -0.199 RESID 126 (T): HA 4.445 4.445 4.457 -0.012 RESID 126 (T): CA 57.795 57.795 61.175 -3.380 RESID 126 (T): CB 68.080 68.080 69.863 -1.783 RESID 126 (T): H 8.139 8.139 7.992 0.147 RESID 127 (A): N 123.060 123.060 122.687 0.373 RESID 127 (A): HA 4.969 4.969 4.924 0.045 RESID 127 (A): CA 47.826 47.826 51.114 -3.288 RESID 127 (A): CB 21.011 21.011 21.453 -0.442 RESID 127 (A): H 8.408 8.408 7.706 0.702 RESID 128 (C): N 115.816 115.816 119.617 -3.801 RESID 128 (C): HA 5.405 5.405 4.578 0.827 RESID 128 (C): CA 49.138 49.138 58.917 -9.780 RESID 128 (C): CB 33.728 33.728 28.804 4.924 RESID 128 (C): H 8.764 8.764 8.451 0.313 RESID 129 (M): N 126.078 126.078 120.401 5.677 RESID 129 (M): HA 5.485 5.485 5.391 0.094 RESID 129 (M): CA 51.630 51.630 54.649 -3.019 RESID 129 (M): CB 35.308 35.308 37.641 -2.333 RESID 129 (M): H 9.366 9.366 9.023 0.343 RESID 130 (T): N 123.706 123.706 120.153 3.553 RESID 130 (T): HA 5.177 5.177 5.098 0.079 RESID 130 (T): CA 59.260 59.260 61.226 -1.966 RESID 130 (T): CB 68.549 68.549 72.057 -3.508 RESID 130 (T): H 8.903 8.903 9.102 -0.199 RESID 131 (T): N 123.644 123.644 121.354 2.290 RESID 131 (T): HA 5.110 5.110 4.755 0.355 RESID 131 (T): CA 58.370 58.370 62.375 -4.005 RESID 131 (T): CB 66.519 66.519 69.582 -3.063 RESID 131 (T): H 9.284 9.284 8.808 0.476 RESID 132 (L): N 128.357 128.357 130.931 -2.574 RESID 132 (L): HA 4.783 4.783 4.648 0.135 RESID 132 (L): CA 51.904 51.904 54.173 -2.269 RESID 132 (L): CB 40.772 40.772 43.179 -2.407 RESID 132 (L): H 9.113 9.113 8.229 0.884 RESID 133 (V): N 126.345 126.345 128.141 -1.796 RESID 133 (V): HA 4.117 4.117 4.483 -0.366 RESID 133 (V): CA 59.945 59.945 61.104 -1.159 RESID 133 (V): CB 29.536 29.536 33.502 -3.966 RESID 133 (V): H 8.634 8.634 7.822 0.812 RESID 134 (T): N 116.526 116.526 118.724 -2.198 RESID 134 (T): HA 4.470 4.470 4.554 -0.084 RESID 134 (T): CA 58.365 58.365 61.383 -3.018 RESID 134 (T): CB 66.576 66.576 70.674 -4.098 RESID 134 (T): H 7.962 7.962 8.049 -0.087 RESID 135 (V): N 121.426 121.426 123.126 -1.700 RESID 135 (V): HA 4.285 4.285 4.354 -0.069 RESID 135 (V): CA 58.622 58.622 62.673 -4.051 RESID 135 (V): CB 30.236 30.236 32.101 -1.865 RESID 135 (V): H 8.161 8.161 8.250 -0.089 RESID 136 (E): N 123.625 123.625 120.547 3.078 RESID 136 (E): HA 4.347 4.347 4.588 -0.241 RESID 136 (E): CA 53.312 53.312 56.056 -2.744 RESID 136 (E): CB 26.839 26.839 33.276 -6.437 RESID 136 (E): H 8.417 8.417 7.906 0.511 RESID 137 (A): N 125.048 125.048 123.748 1.300 RESID 137 (A): HA 4.443 4.443 4.490 -0.047 RESID 137 (A): CA 49.144 49.144 52.642 -3.498 RESID 137 (A): CB 16.981 16.981 19.372 -2.391 RESID 137 (A): H 8.310 8.310 8.401 -0.091 RESID 138 (E): N 118.662 118.662 122.980 -4.318 RESID 138 (E): HA 4.449 4.449 4.450 -0.001 RESID 138 (E): CA 52.265 52.265 55.488 -3.223 RESID 138 (E): CB 28.150 28.150 31.580 -3.430 RESID 138 (E): H 8.108 8.108 8.356 -0.248 RESID 139 (Y): N 123.909 123.909 121.518 2.391 RESID 139 (Y): HA 4.102 4.102 4.626 -0.524 RESID 139 (Y): CA 53.598 53.598 57.450 -3.852 RESID 139 (Y): CB 36.271 36.271 38.226 -1.955 RESID 139 (Y): H 8.372 8.372 8.688 -0.316 RESID 140 (P): HA 3.394 3.394 4.582 -1.188 RESID 140 (P): CA 60.263 60.263 62.519 -2.256 RESID 140 (P): CB 29.852 29.852 31.931 -2.079 RESID 141 (F): N 123.353 123.353 117.315 6.038 RESID 141 (F): HA 4.536 4.536 4.379 0.157 RESID 141 (F): CA 55.133 55.133 57.906 -2.773 RESID 141 (F): CB 35.108 35.108 38.736 -3.628 RESID 141 (F): H 8.304 8.304 7.815 0.489 RESID 142 (N): N 118.075 118.075 119.326 -1.251 RESID 142 (N): HA 4.660 4.660 4.890 -0.230 RESID 142 (N): CA 50.245 50.245 52.451 -2.206 RESID 142 (N): CB 35.363 35.363 40.394 -5.031 RESID 142 (N): H 8.285 8.285 8.568 -0.283 RESID 143 (Q): N 119.628 119.628 122.790 -3.162 RESID 143 (Q): HA 4.380 4.380 4.321 0.059 RESID 143 (Q): CA 52.792 52.792 56.852 -4.060 RESID 143 (Q): CB 26.579 26.579 29.267 -2.688 RESID 143 (Q): H 8.156 8.156 8.679 -0.523 RESID 144 (S): N 117.221 117.221 116.769 0.452 RESID 144 (S): HA 4.830 4.830 4.696 0.134 RESID 144 (S): CA 53.218 53.218 57.127 -3.909 RESID 144 (S): CB 60.633 60.633 63.401 -2.768 RESID 144 (S): H 8.248 8.248 8.439 -0.191 RESID 145 (P): HA 4.476 4.476 4.541 -0.065 RESID 145 (P): CA 60.083 60.083 62.824 -2.741 RESID 145 (P): CB 29.352 29.352 32.395 -3.042 RESID 146 (V): N 120.050 120.050 114.388 5.662 RESID 146 (V): HA 4.305 4.305 4.325 -0.020 RESID 146 (V): CA 58.265 58.265 62.544 -4.279 RESID 146 (V): CB 30.081 30.081 35.050 -4.968 RESID 146 (V): H 8.218 8.218 8.609 -0.391 RESID 147 (V): N 117.271 117.271 114.735 2.536 RESID 147 (V): HA 5.691 5.691 5.198 0.493 RESID 147 (V): CA 55.388 55.388 59.703 -4.315 RESID 147 (V): CB 32.761 32.761 35.097 -2.336 RESID 147 (V): H 9.077 9.077 8.242 0.835 RESID 148 (T): N 107.103 107.103 114.149 -7.046 RESID 148 (T): HA 4.906 4.906 4.723 0.183 RESID 148 (T): CA 58.020 58.020 60.681 -2.661 RESID 148 (T): CB 67.765 67.765 70.887 -3.122 RESID 148 (T): H 8.442 8.442 8.065 0.377 RESID 149 (R): N 120.370 120.370 127.521 -7.151 RESID 149 (R): HA 5.631 5.631 4.964 0.667 RESID 149 (R): CA 51.979 51.979 55.582 -3.603 RESID 149 (R): CB 33.261 33.261 32.062 1.199 RESID 149 (R): H 7.623 7.623 8.674 -1.051 RESID 150 (S): N 113.789 113.789 119.569 -5.780 RESID 150 (S): HA 4.790 4.790 4.790 -0.000 RESID 150 (S): CA 54.647 54.647 56.933 -2.286 RESID 150 (S): CB 63.412 63.412 67.424 -4.011 RESID 150 (S): H 8.709 8.709 8.846 -0.137 RESID 151 (C): N 120.824 120.824 121.233 -0.409 RESID 151 (C): HA 5.141 5.141 4.421 0.720 RESID 151 (C): CA 55.095 55.095 60.153 -5.058 RESID 151 (C): CB 42.021 42.021 28.183 13.838 RESID 151 (C): H 8.473 8.473 8.746 -0.273 RESID 152 (S): N 115.253 115.253 115.660 -0.407 RESID 152 (S): HA 4.834 4.834 4.681 0.153 RESID 152 (S): CA 54.771 54.771 57.071 -2.300 RESID 152 (S): CB 62.761 62.761 65.001 -2.240 RESID 152 (S): H 9.052 9.052 8.602 0.450 RESID 153 (S): N 120.787 120.787 116.794 3.993 RESID 153 (S): HA 4.930 4.930 4.748 0.182 RESID 153 (S): CA 55.479 55.479 58.219 -2.740 RESID 153 (S): CB 61.137 61.137 62.742 -1.605 RESID 153 (S): H 8.783 8.783 8.859 -0.076 RESID 154 (S): N 117.808 117.808 115.886 1.922 RESID 154 (S): HA 4.555 4.555 4.661 -0.106 RESID 154 (S): CA 54.084 54.084 58.523 -4.439 RESID 154 (S): CB 60.141 60.141 64.165 -4.024 RESID 154 (S): H 8.300 8.300 7.640 0.660 RESID 155 (C): N 125.978 125.978 125.765 0.213 RESID 155 (C): HA 4.372 4.372 4.400 -0.028 RESID 155 (C): CA 55.638 55.638 59.550 -3.912 RESID 155 (C): CB 37.300 37.300 25.115 12.185 RESID 155 (C): H 8.668 8.668 8.790 -0.122 RESID 156 (V): N 129.527 129.527 127.323 2.204 RESID 156 (V): HA 4.165 4.165 4.260 -0.095 RESID 156 (V): CA 58.943 58.943 61.404 -2.462 RESID 156 (V): CB 30.381 30.381 36.021 -5.640 RESID 156 (V): H 8.239 8.239 8.175 0.064 RESID 157 (A): N 130.280 130.280 126.959 3.321 RESID 157 (A): HA 4.142 4.142 4.527 -0.385 RESID 157 (A): CA 49.047 49.047 51.664 -2.617 RESID 157 (A): CB 16.567 16.567 18.983 -2.416 RESID 157 (A): H 8.414 8.414 8.428 -0.014 RESID 158 (T): N 115.127 115.127 117.974 -2.847 RESID 158 (T): HA 4.214 4.214 4.384 -0.170 RESID 158 (T): CA 59.207 59.207 61.383 -2.176 RESID 158 (T): CB 66.814 66.814 68.550 -1.736 RESID 158 (T): H 8.219 8.219 8.486 -0.267 RESID 159 (D): N 125.274 125.274 127.484 -2.210 RESID 159 (D): HA 4.858 4.858 5.076 -0.218 RESID 159 (D): CA 49.315 49.315 51.507 -2.192 RESID 159 (D): CB 38.260 38.260 41.262 -3.002 RESID 159 (D): H 8.548 8.548 8.264 0.284 RESID 160 (P): HA 4.380 4.380 4.327 0.053 RESID 160 (P): CA 61.319 61.319 64.138 -2.819 RESID 160 (P): CB 29.002 29.002 32.363 -3.361 RESID 161 (D): N 116.981 116.981 119.464 -2.483 RESID 161 (D): HA 4.709 4.709 4.537 0.172 RESID 161 (D): CA 51.383 51.383 54.808 -3.425 RESID 161 (D): CB 37.609 37.609 40.991 -3.382 RESID 161 (D): H 8.402 8.402 7.991 0.411 RESID 162 (S): N 115.678 115.678 111.691 3.987 RESID 162 (S): HA 4.477 4.477 4.161 0.316 RESID 162 (S): CA 55.371 55.371 59.085 -3.714 RESID 162 (S): CB 60.763 60.763 63.240 -2.477 RESID 162 (S): H 7.865 7.865 8.540 -0.675 RESID 163 (I): N 122.425 122.425 119.375 3.050 RESID 163 (I): HA 4.190 4.190 4.298 -0.108 RESID 163 (I): CA 58.539 58.539 61.128 -2.589 RESID 163 (I): CB 35.563 35.563 38.643 -3.080 RESID 163 (I): H 8.098 8.098 7.633 0.465 RESID 164 (G): N 112.830 112.830 114.700 -1.870 RESID 164 (G): CA 42.342 42.342 45.002 -2.659 RESID 164 (G): H 8.564 8.564 8.768 -0.204 RESID 165 (A): N 123.606 123.606 120.932 2.674 RESID 165 (A): HA 4.318 4.318 4.032 0.286 RESID 165 (A): CA 49.188 49.188 52.574 -3.386 RESID 165 (A): CB 16.158 16.158 17.924 -1.766 RESID 165 (A): H 7.901 7.901 8.180 -0.279 RESID 166 (A): N 122.736 122.736 120.167 2.569 RESID 166 (A): HA 4.232 4.232 4.025 0.207 RESID 166 (A): CA 49.778 49.778 52.807 -3.029 RESID 166 (A): CB 16.171 16.171 18.987 -2.816 RESID 166 (A): H 8.243 8.243 8.337 -0.094 RESID 167 (H): N 114.237 114.237 116.303 -2.066 RESID 167 (H): HA 4.987 4.987 4.724 0.263 RESID 167 (H): CA 51.148 51.148 55.295 -4.147 RESID 167 (H): CB 27.221 27.221 29.922 -2.701 RESID 167 (H): H 7.931 7.931 7.687 0.244 RESID 168 (L): N 123.034 123.034 123.800 -0.766 RESID 168 (L): HA 4.480 4.480 4.699 -0.219 RESID 168 (L): CA 52.044 52.044 54.246 -2.202 RESID 168 (L): CB 40.719 40.719 44.916 -4.197 RESID 168 (L): H 8.371 8.371 8.017 0.354 RESID 169 (I): N 121.493 121.493 120.375 1.118 RESID 169 (I): HA 4.907 4.907 4.868 0.039 RESID 169 (I): CA 56.856 56.856 60.732 -3.876 RESID 169 (I): CB 37.464 37.464 40.276 -2.812 RESID 169 (I): H 8.097 8.097 8.251 -0.154 RESID 170 (F): N 125.500 125.500 127.576 -2.076 RESID 170 (F): HA 4.930 4.930 4.802 0.128 RESID 170 (F): CA 52.803 52.803 57.907 -5.104 RESID 170 (F): CB 38.773 38.773 42.308 -3.535 RESID 170 (F): H 9.246 9.246 8.166 1.080 RESID 171 (C): N 118.630 118.630 115.609 3.021 RESID 171 (C): HA 5.361 5.361 5.362 -0.001 RESID 171 (C): CA 49.869 49.869 56.164 -6.295 RESID 171 (C): CB 42.371 42.371 29.895 12.476 RESID 171 (C): H 8.577 8.577 8.194 0.383 RESID 172 (C): N 118.255 118.255 116.172 2.083 RESID 172 (C): HA 4.459 4.459 4.479 -0.020 RESID 172 (C): CA 51.892 51.892 57.185 -5.293 RESID 172 (C): CB 41.131 41.131 29.447 11.684 RESID 172 (C): H 8.679 8.679 8.301 0.378 RESID 173 (F): N 119.428 119.428 118.214 1.214 RESID 173 (F): HA 5.148 5.148 5.072 0.076 RESID 173 (F): CA 55.243 55.243 57.079 -1.836 RESID 173 (F): CB 37.440 37.440 40.020 -2.580 RESID 173 (F): H 8.810 8.810 8.409 0.401 RESID 174 (R): N 119.247 119.247 121.043 -1.796 RESID 174 (R): HA 4.774 4.774 4.643 0.131 RESID 174 (R): CA 51.136 51.136 54.815 -3.679 RESID 174 (R): CB 31.229 31.229 33.716 -2.487 RESID 174 (R): H 7.450 7.450 7.600 -0.150 RESID 175 (D): N 119.844 119.844 123.798 -3.954 RESID 175 (D): HA 4.846 4.846 4.770 0.076 RESID 175 (D): CA 52.514 52.514 55.380 -2.866 RESID 175 (D): CB 38.535 38.535 40.364 -1.829 RESID 175 (D): H 8.290 8.290 8.631 -0.341 RESID 176 (L): N 114.448 114.448 120.034 -5.586 RESID 176 (L): HA 3.344 3.344 3.639 -0.295 RESID 176 (L): CA 52.139 52.139 55.259 -3.120 RESID 176 (L): CB 33.886 33.886 39.038 -5.152 RESID 176 (L): H 9.298 9.298 8.707 0.591 RESID 177 (C): N 112.101 112.101 115.382 -3.281 RESID 177 (C): HA 4.547 4.547 4.230 0.317 RESID 177 (C): CA 53.532 53.532 60.215 -6.684 RESID 177 (C): CB 41.582 41.582 27.169 14.413 RESID 177 (C): H 7.834 7.834 7.842 -0.008 RESID 178 (N): N 122.157 122.157 119.164 2.993 RESID 178 (N): HA 4.778 4.778 4.785 -0.007 RESID 178 (N): CA 49.564 49.564 51.969 -2.405 RESID 178 (N): CB 33.138 33.138 37.711 -4.573 RESID 178 (N): H 9.014 9.014 8.453 0.561 RESID 179 (S): N 109.444 109.444 115.295 -5.851 RESID 179 (S): HA 3.945 3.945 4.691 -0.746 RESID 179 (S): CA 55.092 55.092 58.521 -3.429 RESID 179 (S): CB 59.118 59.118 63.572 -4.454 RESID 179 (S): H 7.482 7.482 8.180 -0.698 RESID 180 (E): N 120.035 120.035 120.625 -0.590 RESID 180 (E): HA 4.359 4.359 4.314 0.045 RESID 180 (E): CA 52.226 52.226 56.342 -4.116 RESID 180 (E): CB 28.439 28.439 29.860 -1.421 RESID 180 (E): H 7.936 7.936 8.753 -0.817 N HA C CA CB H RESID 102 (K): -5.827 0.075 ----- -3.718 -2.828 -0.769 RESID 103 (C): -4.690 0.213 ----- -9.335 7.817 -0.038 RESID 104 (Y): -1.582 0.486 ----- -1.477 -1.656 -0.370 RESID 105 (T): -3.982 -0.026 ----- -3.008 -0.659 1.324 RESID 106 (C): -14.516 0.193 ----- -2.752 13.860 -0.253 RESID 107 (K): 0.042 0.164 ----- -3.635 -1.950 -0.078 RESID 108 (E): -1.370 0.120 ----- -3.989 -2.729 -0.540 RESID 109 (P): ----- 0.220 ----- -3.538 -2.681 ----- RESID 110 (M): -1.261 0.024 ----- -3.962 0.138 1.300 RESID 111 (T): -8.999 0.276 ----- -5.406 -2.256 -0.166 RESID 112 (S): -0.815 -0.241 ----- -2.247 -3.796 0.427 RESID 113 (A): -3.848 -0.511 ----- 0.209 -5.460 1.041 RESID 114 (S): -5.231 0.221 ----- -2.886 -0.822 -0.821 RESID 115 (C): 0.155 0.583 ----- -4.744 14.983 -0.692 RESID 116 (R): 1.593 -0.271 ----- -2.996 -2.033 0.065 RESID 117 (T): 2.741 -0.301 ----- 0.289 -5.536 -0.005 RESID 118 (I): 4.243 0.088 ----- -1.678 -1.829 0.259 RESID 119 (T): 2.866 -0.131 ----- -2.642 -3.204 0.079 RESID 120 (R): 1.260 -0.214 ----- -2.254 -3.428 0.099 RESID 121 (C): 1.220 0.336 ----- -9.830 5.524 0.248 RESID 122 (K): -1.830 0.177 ----- -3.306 -5.099 0.168 RESID 123 (P): ----- -0.075 ----- -1.859 -3.059 ----- RESID 124 (E): -5.850 -0.014 ----- -2.444 -3.122 0.373 RESID 125 (D): 1.549 -0.167 ----- -2.091 -4.270 -0.162 RESID 126 (T): -0.199 -0.012 ----- -3.380 -1.783 0.147 RESID 127 (A): 0.373 0.045 ----- -3.288 -0.442 0.702 RESID 128 (C): -3.801 0.827 ----- -9.780 4.924 0.313 RESID 129 (M): 5.677 0.094 ----- -3.019 -2.333 0.343 RESID 130 (T): 3.553 0.079 ----- -1.966 -3.508 -0.199 RESID 131 (T): 2.290 0.355 ----- -4.005 -3.063 0.476 RESID 132 (L): -2.574 0.135 ----- -2.269 -2.407 0.884 RESID 133 (V): -1.796 -0.366 ----- -1.159 -3.966 0.812 RESID 134 (T): -2.198 -0.084 ----- -3.018 -4.098 -0.087 RESID 135 (V): -1.700 -0.069 ----- -4.051 -1.865 -0.089 RESID 136 (E): 3.078 -0.241 ----- -2.744 -6.437 0.511 RESID 137 (A): 1.300 -0.047 ----- -3.498 -2.391 -0.091 RESID 138 (E): -4.318 -0.001 ----- -3.223 -3.430 -0.248 RESID 139 (Y): 2.391 -0.524 ----- -3.852 -1.955 -0.316 RESID 140 (P): ----- -1.188 ----- -2.256 -2.079 ----- RESID 141 (F): 6.038 0.157 ----- -2.773 -3.628 0.489 RESID 142 (N): -1.251 -0.230 ----- -2.206 -5.031 -0.283 RESID 143 (Q): -3.162 0.059 ----- -4.060 -2.688 -0.523 RESID 144 (S): 0.452 0.134 ----- -3.909 -2.768 -0.191 RESID 145 (P): ----- -0.065 ----- -2.741 -3.042 ----- RESID 146 (V): 5.662 -0.020 ----- -4.279 -4.968 -0.391 RESID 147 (V): 2.536 0.493 ----- -4.315 -2.336 0.835 RESID 148 (T): -7.046 0.183 ----- -2.661 -3.122 0.377 RESID 149 (R): -7.151 0.667 ----- -3.603 1.199 -1.051 RESID 150 (S): -5.780 -0.000 ----- -2.286 -4.011 -0.137 RESID 151 (C): -0.409 0.720 ----- -5.058 13.838 -0.273 RESID 152 (S): -0.407 0.153 ----- -2.300 -2.240 0.450 RESID 153 (S): 3.993 0.182 ----- -2.740 -1.605 -0.076 RESID 154 (S): 1.922 -0.106 ----- -4.439 -4.024 0.660 RESID 155 (C): 0.213 -0.028 ----- -3.912 12.185 -0.122 RESID 156 (V): 2.204 -0.095 ----- -2.462 -5.640 0.064 RESID 157 (A): 3.321 -0.385 ----- -2.617 -2.416 -0.014 RESID 158 (T): -2.847 -0.170 ----- -2.176 -1.736 -0.267 RESID 159 (D): -2.210 -0.218 ----- -2.192 -3.002 0.284 RESID 160 (P): ----- 0.053 ----- -2.819 -3.361 ----- RESID 161 (D): -2.483 0.172 ----- -3.425 -3.382 0.411 RESID 162 (S): 3.987 0.316 ----- -3.714 -2.477 -0.675 RESID 163 (I): 3.050 -0.108 ----- -2.589 -3.080 0.465 RESID 164 (G): -1.870 ----- ----- -2.659 ----- -0.204 RESID 165 (A): 2.674 0.286 ----- -3.386 -1.766 -0.279 RESID 166 (A): 2.569 0.207 ----- -3.029 -2.816 -0.094 RESID 167 (H): -2.066 0.263 ----- -4.147 -2.701 0.244 RESID 168 (L): -0.766 -0.219 ----- -2.202 -4.197 0.354 RESID 169 (I): 1.118 0.039 ----- -3.876 -2.812 -0.154 RESID 170 (F): -2.076 0.128 ----- -5.104 -3.535 1.080 RESID 171 (C): 3.021 -0.001 ----- -6.295 12.476 0.383 RESID 172 (C): 2.083 -0.020 ----- -5.293 11.684 0.378 RESID 173 (F): 1.214 0.076 ----- -1.836 -2.580 0.401 RESID 174 (R): -1.796 0.131 ----- -3.679 -2.487 -0.150 RESID 175 (D): -3.954 0.076 ----- -2.866 -1.829 -0.341 RESID 176 (L): -5.586 -0.295 ----- -3.120 -5.152 0.591 RESID 177 (C): -3.281 0.317 ----- -6.684 14.413 -0.008 RESID 178 (N): 2.993 -0.007 ----- -2.405 -4.573 0.561 RESID 179 (S): -5.851 -0.746 ----- -3.429 -4.454 -0.698 RESID 180 (E): -0.590 0.045 ----- -4.116 -1.421 -0.817 DATA CS_STAT_INFO N RMS: 3.765 ppm Count: 75 Average Difference: 0.683 +/- 3.728 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 81 Average Difference: -0.037 +/- 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: 3.787 ppm Count: 80 Average Difference: 3.388 +/- 1.702 ppm DATA CS_STAT_INFO CB RMS: 5.142 ppm Count: 79 Average Difference: 1.119 +/- 5.051 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 75 Average Difference: -0.080 +/- 0.495 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.650 4.212 RESID 101 (L): HA 4.634 4.634 4.607 0.027 RESID 101 (L): CA 51.876 51.876 54.608 -2.732 RESID 101 (L): CB 42.021 42.021 42.441 -0.420 RESID 101 (L): H 8.754 8.754 8.712 0.042 RESID 102 (K): N 121.006 121.006 126.756 -5.750 RESID 102 (K): HA 5.261 5.261 5.160 0.101 RESID 102 (K): CA 51.592 51.592 55.421 -3.829 RESID 102 (K): CB 32.019 32.019 34.673 -2.654 RESID 102 (K): H 7.879 7.879 8.697 -0.818 RESID 103 (C): N 117.708 117.708 121.641 -3.933 RESID 103 (C): HA 4.946 4.946 4.710 0.236 RESID 103 (C): CA 48.998 48.998 58.248 -9.251 RESID 103 (C): CB 38.912 38.912 30.698 8.214 RESID 103 (C): H 8.427 8.427 8.537 -0.110 RESID 104 (Y): N 121.098 121.098 123.327 -2.229 RESID 104 (Y): HA 5.136 5.136 4.616 0.520 RESID 104 (Y): CA 55.542 55.542 58.176 -2.634 RESID 104 (Y): CB 34.783 34.783 36.730 -1.947 RESID 104 (Y): H 8.442 8.442 9.173 -0.731 RESID 105 (T): N 110.634 110.634 114.544 -3.910 RESID 105 (T): HA 4.624 4.624 4.696 -0.072 RESID 105 (T): CA 57.375 57.375 59.618 -2.244 RESID 105 (T): CB 70.082 70.082 70.563 -0.481 RESID 105 (T): H 9.312 9.312 8.114 1.198 RESID 106 (C): N 109.134 109.134 124.876 -15.742 RESID 106 (C): HA 4.842 4.842 4.753 0.089 RESID 106 (C): CA 54.234 54.234 56.718 -2.484 RESID 106 (C): CB 43.098 43.098 28.912 14.186 RESID 106 (C): H 8.260 8.260 8.480 -0.220 RESID 107 (K): N 120.821 120.821 120.621 0.200 RESID 107 (K): HA 4.368 4.368 4.349 0.019 RESID 107 (K): CA 54.209 54.209 57.065 -2.856 RESID 107 (K): CB 30.567 30.567 32.327 -1.760 RESID 107 (K): H 8.624 8.624 8.668 -0.044 RESID 108 (E): N 118.533 118.533 120.157 -1.624 RESID 108 (E): HA 4.728 4.728 4.628 0.100 RESID 108 (E): CA 49.712 49.712 54.582 -4.870 RESID 108 (E): CB 27.002 27.002 30.596 -3.594 RESID 108 (E): H 7.627 7.627 8.030 -0.403 RESID 109 (P): HA 4.557 4.557 4.432 0.125 RESID 109 (P): CA 59.633 59.633 63.233 -3.600 RESID 109 (P): CB 28.572 28.572 31.066 -2.494 RESID 110 (M): N 122.942 122.942 120.937 2.005 RESID 110 (M): HA 4.827 4.827 4.859 -0.032 RESID 110 (M): CA 51.502 51.502 54.093 -2.591 RESID 110 (M): CB 34.636 34.636 34.794 -0.158 RESID 110 (M): H 9.017 9.017 7.742 1.275 RESID 111 (T): N 110.520 110.520 111.739 -1.219 RESID 111 (T): HA 4.540 4.540 4.210 0.330 RESID 111 (T): CA 59.003 59.003 63.041 -4.038 RESID 111 (T): CB 66.636 66.636 69.075 -2.439 RESID 111 (T): H 8.300 8.300 8.309 -0.009 RESID 112 (S): N 115.512 115.512 118.231 -2.719 RESID 112 (S): HA 3.884 3.884 4.330 -0.446 RESID 112 (S): CA 57.909 57.909 58.283 -0.374 RESID 112 (S): CB 59.416 59.416 61.746 -2.330 RESID 112 (S): H 8.800 8.800 8.070 0.730 RESID 113 (A): N 118.939 118.939 128.409 -9.470 RESID 113 (A): HA 4.011 4.011 4.348 -0.337 RESID 113 (A): CA 51.061 51.061 52.208 -1.147 RESID 113 (A): CB 15.544 15.544 20.045 -4.501 RESID 113 (A): H 8.331 8.331 7.709 0.622 RESID 114 (S): N 110.843 110.843 118.256 -7.413 RESID 114 (S): HA 4.515 4.515 4.286 0.229 RESID 114 (S): CA 55.891 55.891 59.833 -3.942 RESID 114 (S): CB 61.376 61.376 63.319 -1.943 RESID 114 (S): H 7.561 7.561 8.684 -1.123 RESID 115 (C): N 124.537 124.537 119.095 5.442 RESID 115 (C): HA 5.081 5.081 4.254 0.827 RESID 115 (C): CA 53.227 53.227 59.310 -6.083 RESID 115 (C): CB 41.064 41.064 25.936 15.128 RESID 115 (C): H 7.576 7.576 7.979 -0.403 RESID 116 (R): N 121.872 121.872 125.780 -3.908 RESID 116 (R): HA 4.495 4.495 4.504 -0.009 RESID 116 (R): CA 51.903 51.903 55.535 -3.632 RESID 116 (R): CB 28.608 28.608 31.932 -3.324 RESID 116 (R): H 7.869 7.869 8.228 -0.359 RESID 117 (T): N 119.541 119.541 117.192 2.349 RESID 117 (T): HA 4.311 4.311 4.653 -0.342 RESID 117 (T): CA 61.472 61.472 61.634 -0.162 RESID 117 (T): CB 65.543 65.543 71.942 -6.399 RESID 117 (T): H 8.309 8.309 8.370 -0.061 RESID 118 (I): N 129.953 129.953 126.020 3.933 RESID 118 (I): HA 3.924 3.924 3.768 0.156 RESID 118 (I): CA 60.351 60.351 61.962 -1.611 RESID 118 (I): CB 34.735 34.735 37.071 -2.336 RESID 118 (I): H 8.949 8.949 8.598 0.351 RESID 119 (T): N 126.753 126.753 123.854 2.899 RESID 119 (T): HA 4.475 4.475 4.623 -0.148 RESID 119 (T): CA 58.200 58.200 60.552 -2.352 RESID 119 (T): CB 67.794 67.794 71.248 -3.454 RESID 119 (T): H 8.711 8.711 8.419 0.292 RESID 120 (R): N 126.298 126.298 125.103 1.195 RESID 120 (R): HA 4.293 4.293 4.514 -0.221 RESID 120 (R): CA 53.380 53.380 55.734 -2.354 RESID 120 (R): CB 26.640 26.640 30.382 -3.742 RESID 120 (R): H 8.549 8.549 8.501 0.048 RESID 121 (C): N 125.959 125.959 123.762 2.197 RESID 121 (C): HA 4.774 4.774 4.445 0.329 RESID 121 (C): CA 48.887 48.887 58.505 -9.618 RESID 121 (C): CB 33.669 33.669 28.350 5.319 RESID 121 (C): H 8.747 8.747 8.715 0.032 RESID 122 (K): N 119.892 119.892 120.740 -0.848 RESID 122 (K): HA 4.489 4.489 4.484 0.005 RESID 122 (K): CA 52.781 52.781 55.080 -2.299 RESID 122 (K): CB 27.458 27.458 32.154 -4.696 RESID 122 (K): H 8.576 8.576 8.356 0.220 RESID 123 (P): HA 4.249 4.249 4.404 -0.155 RESID 123 (P): CA 63.009 63.009 64.693 -1.684 RESID 123 (P): CB 28.688 28.688 31.944 -3.256 RESID 124 (E): N 112.877 112.877 117.968 -5.091 RESID 124 (E): HA 4.222 4.222 4.264 -0.042 RESID 124 (E): CA 54.020 54.020 56.874 -2.854 RESID 124 (E): CB 25.773 25.773 29.391 -3.618 RESID 124 (E): H 8.892 8.892 8.527 0.365 RESID 125 (D): N 120.983 120.983 119.154 1.829 RESID 125 (D): HA 4.514 4.514 4.726 -0.212 RESID 125 (D): CA 53.162 53.162 54.989 -1.827 RESID 125 (D): CB 37.075 37.075 41.602 -4.527 RESID 125 (D): H 7.675 7.675 7.756 -0.081 RESID 126 (T): N 110.714 110.714 110.645 0.069 RESID 126 (T): HA 4.445 4.445 4.489 -0.044 RESID 126 (T): CA 57.795 57.795 61.193 -3.398 RESID 126 (T): CB 68.080 68.080 70.176 -2.096 RESID 126 (T): H 8.139 8.139 7.959 0.180 RESID 127 (A): N 123.060 123.060 121.541 1.519 RESID 127 (A): HA 4.969 4.969 4.763 0.206 RESID 127 (A): CA 47.826 47.826 50.650 -2.824 RESID 127 (A): CB 21.011 21.011 21.253 -0.242 RESID 127 (A): H 8.408 8.408 7.589 0.819 RESID 128 (C): N 115.816 115.816 119.196 -3.380 RESID 128 (C): HA 5.405 5.405 4.686 0.719 RESID 128 (C): CA 49.138 49.138 58.471 -9.333 RESID 128 (C): CB 33.728 33.728 30.212 3.515 RESID 128 (C): H 8.764 8.764 8.247 0.517 RESID 129 (M): N 126.078 126.078 120.231 5.847 RESID 129 (M): HA 5.485 5.485 4.883 0.602 RESID 129 (M): CA 51.630 51.630 54.794 -3.164 RESID 129 (M): CB 35.308 35.308 37.497 -2.189 RESID 129 (M): H 9.366 9.366 9.039 0.327 RESID 130 (T): N 123.706 123.706 122.277 1.429 RESID 130 (T): HA 5.177 5.177 4.783 0.394 RESID 130 (T): CA 59.260 59.260 61.561 -2.301 RESID 130 (T): CB 68.549 68.549 71.703 -3.154 RESID 130 (T): H 8.903 8.903 8.504 0.399 RESID 131 (T): N 123.644 123.644 122.286 1.358 RESID 131 (T): HA 5.110 5.110 5.143 -0.033 RESID 131 (T): CA 58.370 58.370 62.050 -3.679 RESID 131 (T): CB 66.519 66.519 70.788 -4.269 RESID 131 (T): H 9.284 9.284 8.358 0.926 RESID 132 (L): N 128.357 128.357 129.604 -1.247 RESID 132 (L): HA 4.783 4.783 4.873 -0.090 RESID 132 (L): CA 51.904 51.904 53.592 -1.688 RESID 132 (L): CB 40.772 40.772 45.206 -4.434 RESID 132 (L): H 9.113 9.113 8.552 0.561 RESID 133 (V): N 126.345 126.345 122.448 3.897 RESID 133 (V): HA 4.117 4.117 4.870 -0.753 RESID 133 (V): CA 59.945 59.945 59.199 0.746 RESID 133 (V): CB 29.536 29.536 34.359 -4.823 RESID 133 (V): H 8.634 8.634 7.793 0.841 RESID 134 (T): N 116.526 116.526 113.218 3.308 RESID 134 (T): HA 4.470 4.470 4.367 0.103 RESID 134 (T): CA 58.365 58.365 62.246 -3.881 RESID 134 (T): CB 66.576 66.576 69.154 -2.578 RESID 134 (T): H 7.962 7.962 7.999 -0.037 RESID 135 (V): N 121.426 121.426 119.898 1.528 RESID 135 (V): HA 4.285 4.285 4.186 0.099 RESID 135 (V): CA 58.622 58.622 62.001 -3.379 RESID 135 (V): CB 30.236 30.236 32.693 -2.457 RESID 135 (V): H 8.161 8.161 7.961 0.200 RESID 136 (E): N 123.625 123.625 122.393 1.232 RESID 136 (E): HA 4.347 4.347 4.443 -0.096 RESID 136 (E): CA 53.312 53.312 55.736 -2.424 RESID 136 (E): CB 26.839 26.839 31.850 -5.011 RESID 136 (E): H 8.417 8.417 8.428 -0.011 RESID 137 (A): N 125.048 125.048 124.569 0.479 RESID 137 (A): HA 4.443 4.443 4.535 -0.092 RESID 137 (A): CA 49.144 49.144 51.820 -2.676 RESID 137 (A): CB 16.981 16.981 19.153 -2.172 RESID 137 (A): H 8.310 8.310 8.259 0.051 RESID 138 (E): N 118.662 118.662 119.437 -0.775 RESID 138 (E): HA 4.449 4.449 4.458 -0.009 RESID 138 (E): CA 52.265 52.265 55.509 -3.244 RESID 138 (E): CB 28.150 28.150 31.107 -2.957 RESID 138 (E): H 8.108 8.108 7.798 0.310 RESID 139 (Y): N 123.909 123.909 120.557 3.352 RESID 139 (Y): HA 4.102 4.102 4.822 -0.720 RESID 139 (Y): CA 53.598 53.598 54.308 -0.710 RESID 139 (Y): CB 36.271 36.271 37.795 -1.524 RESID 139 (Y): H 8.372 8.372 8.364 0.008 RESID 140 (P): HA 3.394 3.394 4.595 -1.201 RESID 140 (P): CA 60.263 60.263 62.534 -2.271 RESID 140 (P): CB 29.852 29.852 32.478 -2.626 RESID 141 (F): N 123.353 123.353 114.751 8.602 RESID 141 (F): HA 4.536 4.536 4.778 -0.242 RESID 141 (F): CA 55.133 55.133 57.230 -2.097 RESID 141 (F): CB 35.108 35.108 40.044 -4.936 RESID 141 (F): H 8.304 8.304 7.565 0.739 RESID 142 (N): N 118.075 118.075 120.121 -2.046 RESID 142 (N): HA 4.660 4.660 4.857 -0.197 RESID 142 (N): CA 50.245 50.245 52.631 -2.386 RESID 142 (N): CB 35.363 35.363 41.018 -5.655 RESID 142 (N): H 8.285 8.285 8.409 -0.124 RESID 143 (Q): N 119.628 119.628 120.251 -0.623 RESID 143 (Q): HA 4.380 4.380 4.474 -0.095 RESID 143 (Q): CA 52.792 52.792 55.735 -2.943 RESID 143 (Q): CB 26.579 26.579 29.529 -2.950 RESID 143 (Q): H 8.156 8.156 8.640 -0.484 RESID 144 (S): N 117.221 117.221 116.545 0.676 RESID 144 (S): HA 4.830 4.830 4.807 0.023 RESID 144 (S): CA 53.218 53.218 55.947 -2.729 RESID 144 (S): CB 60.633 60.633 63.236 -2.603 RESID 144 (S): H 8.248 8.248 7.738 0.510 RESID 145 (P): HA 4.476 4.476 4.428 0.048 RESID 145 (P): CA 60.083 60.083 62.584 -2.501 RESID 145 (P): CB 29.352 29.352 32.511 -3.159 RESID 146 (V): N 120.050 120.050 119.543 0.507 RESID 146 (V): HA 4.305 4.305 4.534 -0.229 RESID 146 (V): CA 58.265 58.265 60.541 -2.276 RESID 146 (V): CB 30.081 30.081 32.662 -2.581 RESID 146 (V): H 8.218 8.218 8.363 -0.145 RESID 147 (V): N 117.271 117.271 125.012 -7.741 RESID 147 (V): HA 5.691 5.691 5.070 0.621 RESID 147 (V): CA 55.388 55.388 59.472 -4.084 RESID 147 (V): CB 32.761 32.761 34.746 -1.985 RESID 147 (V): H 9.077 9.077 8.400 0.677 RESID 148 (T): N 107.103 107.103 117.553 -10.450 RESID 148 (T): HA 4.906 4.906 4.572 0.334 RESID 148 (T): CA 58.020 58.020 60.886 -2.866 RESID 148 (T): CB 67.765 67.765 68.892 -1.127 RESID 148 (T): H 8.442 8.442 8.176 0.266 RESID 149 (R): N 120.370 120.370 128.111 -7.741 RESID 149 (R): HA 5.631 5.631 4.820 0.811 RESID 149 (R): CA 51.979 51.979 56.013 -4.034 RESID 149 (R): CB 33.261 33.261 32.011 1.250 RESID 149 (R): H 7.623 7.623 8.507 -0.884 RESID 150 (S): N 113.789 113.789 119.544 -5.755 RESID 150 (S): HA 4.790 4.790 4.772 0.018 RESID 150 (S): CA 54.647 54.647 57.712 -3.065 RESID 150 (S): CB 63.412 63.412 67.400 -3.988 RESID 150 (S): H 8.709 8.709 8.796 -0.087 RESID 151 (C): N 120.824 120.824 120.911 -0.087 RESID 151 (C): HA 5.141 5.141 4.446 0.695 RESID 151 (C): CA 55.095 55.095 58.925 -3.830 RESID 151 (C): CB 42.021 42.021 27.145 14.876 RESID 151 (C): H 8.473 8.473 8.627 -0.154 RESID 152 (S): N 115.253 115.253 116.684 -1.431 RESID 152 (S): HA 4.834 4.834 4.739 0.095 RESID 152 (S): CA 54.771 54.771 56.970 -2.199 RESID 152 (S): CB 62.761 62.761 65.003 -2.242 RESID 152 (S): H 9.052 9.052 8.828 0.224 RESID 153 (S): N 120.787 120.787 118.875 1.912 RESID 153 (S): HA 4.930 4.930 4.625 0.305 RESID 153 (S): CA 55.479 55.479 58.046 -2.567 RESID 153 (S): CB 61.137 61.137 63.250 -2.113 RESID 153 (S): H 8.783 8.783 8.769 0.014 RESID 154 (S): N 117.808 117.808 115.881 1.927 RESID 154 (S): HA 4.555 4.555 4.657 -0.102 RESID 154 (S): CA 54.084 54.084 57.771 -3.687 RESID 154 (S): CB 60.141 60.141 64.349 -4.208 RESID 154 (S): H 8.300 8.300 7.633 0.667 RESID 155 (C): N 125.978 125.978 124.870 1.108 RESID 155 (C): HA 4.372 4.372 4.327 0.045 RESID 155 (C): CA 55.638 55.638 59.649 -4.011 RESID 155 (C): CB 37.300 37.300 24.969 12.331 RESID 155 (C): H 8.668 8.668 8.583 0.085 RESID 156 (V): N 129.527 129.527 128.425 1.102 RESID 156 (V): HA 4.165 4.165 4.171 -0.006 RESID 156 (V): CA 58.943 58.943 61.306 -2.363 RESID 156 (V): CB 30.381 30.381 35.124 -4.743 RESID 156 (V): H 8.239 8.239 8.102 0.137 RESID 157 (A): N 130.280 130.280 128.000 2.280 RESID 157 (A): HA 4.142 4.142 4.467 -0.325 RESID 157 (A): CA 49.047 49.047 52.391 -3.344 RESID 157 (A): CB 16.567 16.567 19.761 -3.194 RESID 157 (A): H 8.414 8.414 8.264 0.150 RESID 158 (T): N 115.127 115.127 114.244 0.883 RESID 158 (T): HA 4.214 4.214 4.455 -0.241 RESID 158 (T): CA 59.207 59.207 62.491 -3.284 RESID 158 (T): CB 66.814 66.814 70.516 -3.702 RESID 158 (T): H 8.219 8.219 8.337 -0.118 RESID 159 (D): N 125.274 125.274 126.229 -0.955 RESID 159 (D): HA 4.858 4.858 4.931 -0.073 RESID 159 (D): CA 49.315 49.315 52.604 -3.289 RESID 159 (D): CB 38.260 38.260 41.810 -3.550 RESID 159 (D): H 8.548 8.548 8.347 0.201 RESID 160 (P): HA 4.380 4.380 4.317 0.063 RESID 160 (P): CA 61.319 61.319 63.900 -2.580 RESID 160 (P): CB 29.002 29.002 32.531 -3.529 RESID 161 (D): N 116.981 116.981 118.415 -1.434 RESID 161 (D): HA 4.709 4.709 4.452 0.257 RESID 161 (D): CA 51.383 51.383 54.665 -3.282 RESID 161 (D): CB 37.609 37.609 40.514 -2.905 RESID 161 (D): H 8.402 8.402 8.487 -0.085 RESID 162 (S): N 115.678 115.678 110.213 5.465 RESID 162 (S): HA 4.477 4.477 4.306 0.171 RESID 162 (S): CA 55.371 55.371 59.437 -4.066 RESID 162 (S): CB 60.763 60.763 61.971 -1.208 RESID 162 (S): H 7.865 7.865 8.259 -0.394 RESID 163 (I): N 122.425 122.425 120.814 1.611 RESID 163 (I): HA 4.190 4.190 4.168 0.022 RESID 163 (I): CA 58.539 58.539 61.203 -2.664 RESID 163 (I): CB 35.563 35.563 36.258 -0.695 RESID 163 (I): H 8.098 8.098 7.913 0.185 RESID 164 (G): N 112.830 112.830 114.983 -2.153 RESID 164 (G): CA 42.342 42.342 45.083 -2.741 RESID 164 (G): H 8.564 8.564 8.358 0.206 RESID 165 (A): N 123.606 123.606 122.629 0.977 RESID 165 (A): HA 4.318 4.318 4.008 0.310 RESID 165 (A): CA 49.188 49.188 52.976 -3.788 RESID 165 (A): CB 16.158 16.158 17.199 -1.041 RESID 165 (A): H 7.901 7.901 8.126 -0.225 RESID 166 (A): N 122.736 122.736 119.887 2.849 RESID 166 (A): HA 4.232 4.232 3.991 0.241 RESID 166 (A): CA 49.778 49.778 53.114 -3.336 RESID 166 (A): CB 16.171 16.171 19.113 -2.942 RESID 166 (A): H 8.243 8.243 8.244 -0.001 RESID 167 (H): N 114.237 114.237 116.806 -2.569 RESID 167 (H): HA 4.987 4.987 4.767 0.220 RESID 167 (H): CA 51.148 51.148 54.933 -3.785 RESID 167 (H): CB 27.221 27.221 28.580 -1.359 RESID 167 (H): H 7.931 7.931 7.809 0.122 RESID 168 (L): N 123.034 123.034 127.117 -4.083 RESID 168 (L): HA 4.480 4.480 4.645 -0.165 RESID 168 (L): CA 52.044 52.044 54.732 -2.688 RESID 168 (L): CB 40.719 40.719 43.739 -3.020 RESID 168 (L): H 8.371 8.371 7.995 0.376 RESID 169 (I): N 121.493 121.493 123.194 -1.701 RESID 169 (I): HA 4.907 4.907 5.094 -0.187 RESID 169 (I): CA 56.856 56.856 60.260 -3.404 RESID 169 (I): CB 37.464 37.464 39.964 -2.499 RESID 169 (I): H 8.097 8.097 8.523 -0.426 RESID 170 (F): N 125.500 125.500 128.713 -3.213 RESID 170 (F): HA 4.930 4.930 4.808 0.122 RESID 170 (F): CA 52.803 52.803 56.957 -4.154 RESID 170 (F): CB 38.773 38.773 41.498 -2.725 RESID 170 (F): H 9.246 9.246 8.598 0.648 RESID 171 (C): N 118.630 118.630 118.554 0.076 RESID 171 (C): HA 5.361 5.361 5.473 -0.112 RESID 171 (C): CA 49.869 49.869 55.452 -5.582 RESID 171 (C): CB 42.371 42.371 29.899 12.472 RESID 171 (C): H 8.577 8.577 8.392 0.185 RESID 172 (C): N 118.255 118.255 115.610 2.645 RESID 172 (C): HA 4.459 4.459 4.680 -0.221 RESID 172 (C): CA 51.892 51.892 57.608 -5.716 RESID 172 (C): CB 41.131 41.131 29.048 12.083 RESID 172 (C): H 8.679 8.679 8.420 0.259 RESID 173 (F): N 119.428 119.428 118.523 0.905 RESID 173 (F): HA 5.148 5.148 4.942 0.206 RESID 173 (F): CA 55.243 55.243 57.773 -2.530 RESID 173 (F): CB 37.440 37.440 39.958 -2.518 RESID 173 (F): H 8.810 8.810 8.545 0.265 RESID 174 (R): N 119.247 119.247 120.700 -1.453 RESID 174 (R): HA 4.774 4.774 4.588 0.186 RESID 174 (R): CA 51.136 51.136 54.895 -3.759 RESID 174 (R): CB 31.229 31.229 33.452 -2.223 RESID 174 (R): H 7.450 7.450 7.847 -0.397 RESID 175 (D): N 119.844 119.844 123.861 -4.017 RESID 175 (D): HA 4.846 4.846 4.782 0.064 RESID 175 (D): CA 52.514 52.514 55.215 -2.701 RESID 175 (D): CB 38.535 38.535 40.581 -2.046 RESID 175 (D): H 8.290 8.290 8.639 -0.349 RESID 176 (L): N 114.448 114.448 118.739 -4.291 RESID 176 (L): HA 3.344 3.344 3.799 -0.455 RESID 176 (L): CA 52.139 52.139 55.197 -3.058 RESID 176 (L): CB 33.886 33.886 38.943 -5.057 RESID 176 (L): H 9.298 9.298 8.807 0.491 RESID 177 (C): N 112.101 112.101 115.869 -3.768 RESID 177 (C): HA 4.547 4.547 4.248 0.299 RESID 177 (C): CA 53.532 53.532 60.228 -6.696 RESID 177 (C): CB 41.582 41.582 27.185 14.397 RESID 177 (C): H 7.834 7.834 8.125 -0.291 RESID 178 (N): N 122.157 122.157 116.263 5.894 RESID 178 (N): HA 4.778 4.778 4.719 0.059 RESID 178 (N): CA 49.564 49.564 52.457 -2.893 RESID 178 (N): CB 33.138 33.138 39.656 -6.518 RESID 178 (N): H 9.014 9.014 7.965 1.049 RESID 179 (S): N 109.444 109.444 115.690 -6.246 RESID 179 (S): HA 3.945 3.945 4.426 -0.481 RESID 179 (S): CA 55.092 55.092 57.164 -2.072 RESID 179 (S): CB 59.118 59.118 63.033 -3.915 RESID 179 (S): H 7.482 7.482 8.595 -1.113 RESID 180 (E): N 120.035 120.035 122.890 -2.855 RESID 180 (E): HA 4.359 4.359 4.144 0.215 RESID 180 (E): CA 52.226 52.226 56.633 -4.407 RESID 180 (E): CB 28.439 28.439 30.376 -1.937 RESID 180 (E): H 7.936 7.936 8.295 -0.359 N HA C CA CB H RESID 102 (K): -5.750 0.101 ----- -3.829 -2.654 -0.818 RESID 103 (C): -3.933 0.236 ----- -9.251 8.214 -0.110 RESID 104 (Y): -2.229 0.520 ----- -2.634 -1.947 -0.731 RESID 105 (T): -3.910 -0.072 ----- -2.244 -0.481 1.198 RESID 106 (C): -15.742 0.089 ----- -2.484 14.186 -0.220 RESID 107 (K): 0.200 0.019 ----- -2.856 -1.760 -0.044 RESID 108 (E): -1.624 0.100 ----- -4.870 -3.594 -0.403 RESID 109 (P): ----- 0.125 ----- -3.600 -2.494 ----- RESID 110 (M): 2.005 -0.032 ----- -2.591 -0.158 1.275 RESID 111 (T): -1.219 0.330 ----- -4.038 -2.439 -0.009 RESID 112 (S): -2.719 -0.446 ----- -0.374 -2.330 0.730 RESID 113 (A): -9.470 -0.337 ----- -1.147 -4.501 0.622 RESID 114 (S): -7.413 0.229 ----- -3.942 -1.943 -1.123 RESID 115 (C): 5.442 0.827 ----- -6.083 15.128 -0.403 RESID 116 (R): -3.908 -0.009 ----- -3.632 -3.324 -0.359 RESID 117 (T): 2.349 -0.342 ----- -0.162 -6.399 -0.061 RESID 118 (I): 3.933 0.156 ----- -1.611 -2.336 0.351 RESID 119 (T): 2.899 -0.148 ----- -2.352 -3.454 0.292 RESID 120 (R): 1.195 -0.221 ----- -2.354 -3.742 0.048 RESID 121 (C): 2.197 0.329 ----- -9.618 5.319 0.032 RESID 122 (K): -0.848 0.005 ----- -2.299 -4.696 0.220 RESID 123 (P): ----- -0.155 ----- -1.684 -3.256 ----- RESID 124 (E): -5.091 -0.042 ----- -2.854 -3.618 0.365 RESID 125 (D): 1.829 -0.212 ----- -1.827 -4.527 -0.081 RESID 126 (T): 0.069 -0.044 ----- -3.398 -2.096 0.180 RESID 127 (A): 1.519 0.206 ----- -2.824 -0.242 0.819 RESID 128 (C): -3.380 0.719 ----- -9.333 3.515 0.517 RESID 129 (M): 5.847 0.602 ----- -3.164 -2.189 0.327 RESID 130 (T): 1.429 0.394 ----- -2.301 -3.154 0.399 RESID 131 (T): 1.358 -0.033 ----- -3.679 -4.269 0.926 RESID 132 (L): -1.247 -0.090 ----- -1.688 -4.434 0.561 RESID 133 (V): 3.897 -0.753 ----- 0.746 -4.823 0.841 RESID 134 (T): 3.308 0.103 ----- -3.881 -2.578 -0.037 RESID 135 (V): 1.528 0.099 ----- -3.379 -2.457 0.200 RESID 136 (E): 1.232 -0.096 ----- -2.424 -5.011 -0.011 RESID 137 (A): 0.479 -0.092 ----- -2.676 -2.172 0.051 RESID 138 (E): -0.775 -0.009 ----- -3.244 -2.957 0.310 RESID 139 (Y): 3.352 -0.720 ----- -0.710 -1.524 0.008 RESID 140 (P): ----- -1.201 ----- -2.271 -2.626 ----- RESID 141 (F): 8.602 -0.242 ----- -2.097 -4.936 0.739 RESID 142 (N): -2.046 -0.197 ----- -2.386 -5.655 -0.124 RESID 143 (Q): -0.623 -0.095 ----- -2.943 -2.950 -0.484 RESID 144 (S): 0.676 0.023 ----- -2.729 -2.603 0.510 RESID 145 (P): ----- 0.048 ----- -2.501 -3.159 ----- RESID 146 (V): 0.507 -0.229 ----- -2.276 -2.581 -0.145 RESID 147 (V): -7.741 0.621 ----- -4.084 -1.985 0.677 RESID 148 (T): -10.450 0.334 ----- -2.866 -1.127 0.266 RESID 149 (R): -7.741 0.811 ----- -4.034 1.250 -0.884 RESID 150 (S): -5.755 0.018 ----- -3.065 -3.988 -0.087 RESID 151 (C): -0.087 0.695 ----- -3.830 14.876 -0.154 RESID 152 (S): -1.431 0.095 ----- -2.199 -2.242 0.224 RESID 153 (S): 1.912 0.305 ----- -2.567 -2.113 0.014 RESID 154 (S): 1.927 -0.102 ----- -3.687 -4.208 0.667 RESID 155 (C): 1.108 0.045 ----- -4.011 12.331 0.085 RESID 156 (V): 1.102 -0.006 ----- -2.363 -4.743 0.137 RESID 157 (A): 2.280 -0.325 ----- -3.344 -3.194 0.150 RESID 158 (T): 0.883 -0.241 ----- -3.284 -3.702 -0.118 RESID 159 (D): -0.955 -0.073 ----- -3.289 -3.550 0.201 RESID 160 (P): ----- 0.063 ----- -2.580 -3.529 ----- RESID 161 (D): -1.434 0.257 ----- -3.282 -2.905 -0.085 RESID 162 (S): 5.465 0.171 ----- -4.066 -1.208 -0.394 RESID 163 (I): 1.611 0.022 ----- -2.664 -0.695 0.185 RESID 164 (G): -2.153 ----- ----- -2.741 ----- 0.206 RESID 165 (A): 0.977 0.310 ----- -3.788 -1.041 -0.225 RESID 166 (A): 2.849 0.241 ----- -3.336 -2.942 -0.001 RESID 167 (H): -2.569 0.220 ----- -3.785 -1.359 0.122 RESID 168 (L): -4.083 -0.165 ----- -2.688 -3.020 0.376 RESID 169 (I): -1.701 -0.187 ----- -3.404 -2.499 -0.426 RESID 170 (F): -3.213 0.122 ----- -4.154 -2.725 0.648 RESID 171 (C): 0.076 -0.112 ----- -5.582 12.472 0.185 RESID 172 (C): 2.645 -0.221 ----- -5.716 12.083 0.259 RESID 173 (F): 0.905 0.206 ----- -2.530 -2.518 0.265 RESID 174 (R): -1.453 0.186 ----- -3.759 -2.223 -0.397 RESID 175 (D): -4.017 0.064 ----- -2.701 -2.046 -0.349 RESID 176 (L): -4.291 -0.455 ----- -3.058 -5.057 0.491 RESID 177 (C): -3.768 0.299 ----- -6.696 14.397 -0.291 RESID 178 (N): 5.894 0.059 ----- -2.893 -6.518 1.049 RESID 179 (S): -6.246 -0.481 ----- -2.072 -3.915 -1.113 RESID 180 (E): -2.855 0.215 ----- -4.407 -1.937 -0.359 DATA CS_STAT_INFO N RMS: 4.141 ppm Count: 75 Average Difference: 0.722 +/- 4.105 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 81 Average Difference: -0.034 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.650 ppm Count: 80 Average Difference: 3.234 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 5.201 ppm Count: 79 Average Difference: 1.085 +/- 5.119 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 75 Average Difference: -0.103 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.876 0.986 RESID 101 (L): HA 4.634 4.634 4.613 0.021 RESID 101 (L): CA 51.876 51.876 54.801 -2.925 RESID 101 (L): CB 42.021 42.021 42.589 -0.568 RESID 101 (L): H 8.754 8.754 8.734 0.020 RESID 102 (K): N 121.006 121.006 126.772 -5.766 RESID 102 (K): HA 5.261 5.261 5.211 0.050 RESID 102 (K): CA 51.592 51.592 55.326 -3.734 RESID 102 (K): CB 32.019 32.019 34.761 -2.742 RESID 102 (K): H 7.879 7.879 8.516 -0.637 RESID 103 (C): N 117.708 117.708 121.602 -3.894 RESID 103 (C): HA 4.946 4.946 4.709 0.237 RESID 103 (C): CA 48.998 48.998 58.139 -9.141 RESID 103 (C): CB 38.912 38.912 31.481 7.431 RESID 103 (C): H 8.427 8.427 8.586 -0.159 RESID 104 (Y): N 121.098 121.098 123.015 -1.917 RESID 104 (Y): HA 5.136 5.136 4.570 0.566 RESID 104 (Y): CA 55.542 55.542 57.858 -2.317 RESID 104 (Y): CB 34.783 34.783 36.398 -1.615 RESID 104 (Y): H 8.442 8.442 8.652 -0.210 RESID 105 (T): N 110.634 110.634 114.118 -3.484 RESID 105 (T): HA 4.624 4.624 4.863 -0.239 RESID 105 (T): CA 57.375 57.375 60.176 -2.801 RESID 105 (T): CB 70.082 70.082 71.122 -1.040 RESID 105 (T): H 9.312 9.312 8.082 1.230 RESID 106 (C): N 109.134 109.134 124.695 -15.561 RESID 106 (C): HA 4.842 4.842 4.709 0.133 RESID 106 (C): CA 54.234 54.234 57.341 -3.107 RESID 106 (C): CB 43.098 43.098 29.334 13.764 RESID 106 (C): H 8.260 8.260 8.404 -0.144 RESID 107 (K): N 120.821 120.821 120.755 0.066 RESID 107 (K): HA 4.368 4.368 4.208 0.160 RESID 107 (K): CA 54.209 54.209 58.026 -3.817 RESID 107 (K): CB 30.567 30.567 32.578 -2.011 RESID 107 (K): H 8.624 8.624 8.563 0.061 RESID 108 (E): N 118.533 118.533 117.764 0.769 RESID 108 (E): HA 4.728 4.728 4.676 0.052 RESID 108 (E): CA 49.712 49.712 53.582 -3.870 RESID 108 (E): CB 27.002 27.002 30.831 -3.829 RESID 108 (E): H 7.627 7.627 7.997 -0.370 RESID 109 (P): HA 4.557 4.557 4.404 0.153 RESID 109 (P): CA 59.633 59.633 63.235 -3.602 RESID 109 (P): CB 28.572 28.572 32.297 -3.725 RESID 110 (M): N 122.942 122.942 120.052 2.890 RESID 110 (M): HA 4.827 4.827 4.586 0.241 RESID 110 (M): CA 51.502 51.502 55.171 -3.669 RESID 110 (M): CB 34.636 34.636 35.719 -1.083 RESID 110 (M): H 9.017 9.017 7.887 1.130 RESID 111 (T): N 110.520 110.520 113.692 -3.172 RESID 111 (T): HA 4.540 4.540 4.287 0.253 RESID 111 (T): CA 59.003 59.003 64.113 -5.110 RESID 111 (T): CB 66.636 66.636 69.214 -2.578 RESID 111 (T): H 8.300 8.300 8.263 0.037 RESID 112 (S): N 115.512 115.512 118.350 -2.838 RESID 112 (S): HA 3.884 3.884 4.092 -0.208 RESID 112 (S): CA 57.909 57.909 60.359 -2.450 RESID 112 (S): CB 59.416 59.416 63.028 -3.611 RESID 112 (S): H 8.800 8.800 8.485 0.315 RESID 113 (A): N 118.939 118.939 123.664 -4.725 RESID 113 (A): HA 4.011 4.011 4.220 -0.209 RESID 113 (A): CA 51.061 51.061 52.415 -1.354 RESID 113 (A): CB 15.544 15.544 18.355 -2.811 RESID 113 (A): H 8.331 8.331 8.263 0.068 RESID 114 (S): N 110.843 110.843 119.345 -8.502 RESID 114 (S): HA 4.515 4.515 4.192 0.323 RESID 114 (S): CA 55.891 55.891 59.450 -3.559 RESID 114 (S): CB 61.376 61.376 63.315 -1.939 RESID 114 (S): H 7.561 7.561 8.501 -0.940 RESID 115 (C): N 124.537 124.537 118.561 5.976 RESID 115 (C): HA 5.081 5.081 4.246 0.835 RESID 115 (C): CA 53.227 53.227 59.338 -6.111 RESID 115 (C): CB 41.064 41.064 26.201 14.863 RESID 115 (C): H 7.576 7.576 7.931 -0.355 RESID 116 (R): N 121.872 121.872 124.279 -2.407 RESID 116 (R): HA 4.495 4.495 4.553 -0.058 RESID 116 (R): CA 51.903 51.903 55.530 -3.627 RESID 116 (R): CB 28.608 28.608 31.737 -3.129 RESID 116 (R): H 7.869 7.869 8.344 -0.475 RESID 117 (T): N 119.541 119.541 116.335 3.206 RESID 117 (T): HA 4.311 4.311 4.628 -0.317 RESID 117 (T): CA 61.472 61.472 60.931 0.541 RESID 117 (T): CB 65.543 65.543 72.348 -6.805 RESID 117 (T): H 8.309 8.309 8.229 0.080 RESID 118 (I): N 129.953 129.953 125.733 4.220 RESID 118 (I): HA 3.924 3.924 3.880 0.044 RESID 118 (I): CA 60.351 60.351 62.183 -1.832 RESID 118 (I): CB 34.735 34.735 37.490 -2.755 RESID 118 (I): H 8.949 8.949 8.637 0.312 RESID 119 (T): N 126.753 126.753 123.738 3.015 RESID 119 (T): HA 4.475 4.475 4.639 -0.164 RESID 119 (T): CA 58.200 58.200 60.594 -2.394 RESID 119 (T): CB 67.794 67.794 71.606 -3.812 RESID 119 (T): H 8.711 8.711 8.520 0.191 RESID 120 (R): N 126.298 126.298 125.036 1.262 RESID 120 (R): HA 4.293 4.293 4.730 -0.437 RESID 120 (R): CA 53.380 53.380 55.936 -2.556 RESID 120 (R): CB 26.640 26.640 30.141 -3.501 RESID 120 (R): H 8.549 8.549 8.461 0.088 RESID 121 (C): N 125.959 125.959 123.964 1.995 RESID 121 (C): HA 4.774 4.774 4.476 0.298 RESID 121 (C): CA 48.887 48.887 58.298 -9.411 RESID 121 (C): CB 33.669 33.669 28.052 5.617 RESID 121 (C): H 8.747 8.747 8.711 0.036 RESID 122 (K): N 119.892 119.892 121.054 -1.162 RESID 122 (K): HA 4.489 4.489 4.329 0.160 RESID 122 (K): CA 52.781 52.781 56.148 -3.367 RESID 122 (K): CB 27.458 27.458 32.634 -5.176 RESID 122 (K): H 8.576 8.576 8.378 0.198 RESID 123 (P): HA 4.249 4.249 4.408 -0.159 RESID 123 (P): CA 63.009 63.009 64.748 -1.739 RESID 123 (P): CB 28.688 28.688 31.945 -3.257 RESID 124 (E): N 112.877 112.877 118.012 -5.135 RESID 124 (E): HA 4.222 4.222 4.237 -0.015 RESID 124 (E): CA 54.020 54.020 56.871 -2.851 RESID 124 (E): CB 25.773 25.773 29.684 -3.911 RESID 124 (E): H 8.892 8.892 8.387 0.505 RESID 125 (D): N 120.983 120.983 119.251 1.732 RESID 125 (D): HA 4.514 4.514 4.713 -0.199 RESID 125 (D): CA 53.162 53.162 54.916 -1.754 RESID 125 (D): CB 37.075 37.075 41.557 -4.482 RESID 125 (D): H 7.675 7.675 7.711 -0.036 RESID 126 (T): N 110.714 110.714 109.937 0.777 RESID 126 (T): HA 4.445 4.445 4.483 -0.038 RESID 126 (T): CA 57.795 57.795 61.162 -3.367 RESID 126 (T): CB 68.080 68.080 70.118 -2.038 RESID 126 (T): H 8.139 8.139 8.013 0.126 RESID 127 (A): N 123.060 123.060 122.667 0.393 RESID 127 (A): HA 4.969 4.969 4.808 0.161 RESID 127 (A): CA 47.826 47.826 50.415 -2.589 RESID 127 (A): CB 21.011 21.011 21.485 -0.474 RESID 127 (A): H 8.408 8.408 7.626 0.782 RESID 128 (C): N 115.816 115.816 118.559 -2.743 RESID 128 (C): HA 5.405 5.405 4.815 0.590 RESID 128 (C): CA 49.138 49.138 58.328 -9.190 RESID 128 (C): CB 33.728 33.728 30.533 3.195 RESID 128 (C): H 8.764 8.764 8.337 0.427 RESID 129 (M): N 126.078 126.078 120.389 5.689 RESID 129 (M): HA 5.485 5.485 5.323 0.162 RESID 129 (M): CA 51.630 51.630 54.429 -2.799 RESID 129 (M): CB 35.308 35.308 37.824 -2.516 RESID 129 (M): H 9.366 9.366 9.308 0.058 RESID 130 (T): N 123.706 123.706 120.909 2.797 RESID 130 (T): HA 5.177 5.177 4.856 0.321 RESID 130 (T): CA 59.260 59.260 61.625 -2.365 RESID 130 (T): CB 68.549 68.549 70.930 -2.381 RESID 130 (T): H 8.903 8.903 9.107 -0.204 RESID 131 (T): N 123.644 123.644 123.607 0.037 RESID 131 (T): HA 5.110 5.110 5.019 0.091 RESID 131 (T): CA 58.370 58.370 62.732 -4.362 RESID 131 (T): CB 66.519 66.519 69.990 -3.471 RESID 131 (T): H 9.284 9.284 8.500 0.784 RESID 132 (L): N 128.357 128.357 129.157 -0.800 RESID 132 (L): HA 4.783 4.783 4.871 -0.088 RESID 132 (L): CA 51.904 51.904 53.941 -2.037 RESID 132 (L): CB 40.772 40.772 44.922 -4.150 RESID 132 (L): H 9.113 9.113 8.819 0.294 RESID 133 (V): N 126.345 126.345 127.389 -1.044 RESID 133 (V): HA 4.117 4.117 4.326 -0.209 RESID 133 (V): CA 59.945 59.945 62.232 -2.287 RESID 133 (V): CB 29.536 29.536 33.153 -3.617 RESID 133 (V): H 8.634 8.634 9.075 -0.441 RESID 134 (T): N 116.526 116.526 111.697 4.829 RESID 134 (T): HA 4.470 4.470 4.378 0.092 RESID 134 (T): CA 58.365 58.365 61.989 -3.624 RESID 134 (T): CB 66.576 66.576 70.192 -3.616 RESID 134 (T): H 7.962 7.962 7.893 0.069 RESID 135 (V): N 121.426 121.426 119.170 2.256 RESID 135 (V): HA 4.285 4.285 4.369 -0.084 RESID 135 (V): CA 58.622 58.622 61.202 -2.580 RESID 135 (V): CB 30.236 30.236 31.754 -1.518 RESID 135 (V): H 8.161 8.161 8.476 -0.315 RESID 136 (E): N 123.625 123.625 121.908 1.717 RESID 136 (E): HA 4.347 4.347 4.421 -0.074 RESID 136 (E): CA 53.312 53.312 55.026 -1.714 RESID 136 (E): CB 26.839 26.839 30.693 -3.854 RESID 136 (E): H 8.417 8.417 8.051 0.366 RESID 137 (A): N 125.048 125.048 123.794 1.254 RESID 137 (A): HA 4.443 4.443 4.352 0.091 RESID 137 (A): CA 49.144 49.144 51.245 -2.102 RESID 137 (A): CB 16.981 16.981 17.505 -0.524 RESID 137 (A): H 8.310 8.310 8.484 -0.174 RESID 138 (E): N 118.662 118.662 120.470 -1.808 RESID 138 (E): HA 4.449 4.449 3.719 0.730 RESID 138 (E): CA 52.265 52.265 56.200 -3.935 RESID 138 (E): CB 28.150 28.150 30.421 -2.271 RESID 138 (E): H 8.108 8.108 7.494 0.614 RESID 139 (Y): N 123.909 123.909 117.535 6.374 RESID 139 (Y): HA 4.102 4.102 4.420 -0.318 RESID 139 (Y): CA 53.598 53.598 55.532 -1.935 RESID 139 (Y): CB 36.271 36.271 37.236 -0.965 RESID 139 (Y): H 8.372 8.372 7.804 0.568 RESID 140 (P): HA 3.394 3.394 4.272 -0.878 RESID 140 (P): CA 60.263 60.263 65.863 -5.600 RESID 140 (P): CB 29.852 29.852 32.021 -2.169 RESID 141 (F): N 123.353 123.353 112.643 10.710 RESID 141 (F): HA 4.536 4.536 4.638 -0.102 RESID 141 (F): CA 55.133 55.133 58.132 -2.999 RESID 141 (F): CB 35.108 35.108 40.262 -5.154 RESID 141 (F): H 8.304 8.304 7.993 0.311 RESID 142 (N): N 118.075 118.075 119.135 -1.060 RESID 142 (N): HA 4.660 4.660 4.633 0.027 RESID 142 (N): CA 50.245 50.245 54.193 -3.948 RESID 142 (N): CB 35.363 35.363 38.934 -3.571 RESID 142 (N): H 8.285 8.285 8.375 -0.090 RESID 143 (Q): N 119.628 119.628 121.328 -1.700 RESID 143 (Q): HA 4.380 4.380 4.492 -0.112 RESID 143 (Q): CA 52.792 52.792 55.681 -2.889 RESID 143 (Q): CB 26.579 26.579 28.723 -2.144 RESID 143 (Q): H 8.156 8.156 8.558 -0.402 RESID 144 (S): N 117.221 117.221 115.666 1.555 RESID 144 (S): HA 4.830 4.830 4.520 0.310 RESID 144 (S): CA 53.218 53.218 56.240 -3.022 RESID 144 (S): CB 60.633 60.633 63.184 -2.551 RESID 144 (S): H 8.248 8.248 7.670 0.578 RESID 145 (P): HA 4.476 4.476 4.333 0.143 RESID 145 (P): CA 60.083 60.083 62.689 -2.606 RESID 145 (P): CB 29.352 29.352 31.783 -2.431 RESID 146 (V): N 120.050 120.050 126.581 -6.531 RESID 146 (V): HA 4.305 4.305 4.184 0.121 RESID 146 (V): CA 58.265 58.265 61.080 -2.814 RESID 146 (V): CB 30.081 30.081 32.619 -2.538 RESID 146 (V): H 8.218 8.218 8.161 0.057 RESID 147 (V): N 117.271 117.271 123.239 -5.968 RESID 147 (V): HA 5.691 5.691 4.896 0.795 RESID 147 (V): CA 55.388 55.388 60.002 -4.614 RESID 147 (V): CB 32.761 32.761 36.094 -3.333 RESID 147 (V): H 9.077 9.077 7.809 1.268 RESID 148 (T): N 107.103 107.103 115.918 -8.815 RESID 148 (T): HA 4.906 4.906 4.651 0.255 RESID 148 (T): CA 58.020 58.020 60.643 -2.623 RESID 148 (T): CB 67.765 67.765 69.162 -1.397 RESID 148 (T): H 8.442 8.442 8.268 0.174 RESID 149 (R): N 120.370 120.370 127.898 -7.528 RESID 149 (R): HA 5.631 5.631 4.944 0.687 RESID 149 (R): CA 51.979 51.979 56.130 -4.151 RESID 149 (R): CB 33.261 33.261 31.643 1.618 RESID 149 (R): H 7.623 7.623 8.642 -1.019 RESID 150 (S): N 113.789 113.789 118.788 -4.999 RESID 150 (S): HA 4.790 4.790 4.737 0.053 RESID 150 (S): CA 54.647 54.647 56.757 -2.110 RESID 150 (S): CB 63.412 63.412 65.928 -2.516 RESID 150 (S): H 8.709 8.709 8.562 0.147 RESID 151 (C): N 120.824 120.824 120.182 0.642 RESID 151 (C): HA 5.141 5.141 4.618 0.523 RESID 151 (C): CA 55.095 55.095 58.386 -3.291 RESID 151 (C): CB 42.021 42.021 27.796 14.225 RESID 151 (C): H 8.473 8.473 8.462 0.011 RESID 152 (S): N 115.253 115.253 115.829 -0.576 RESID 152 (S): HA 4.834 4.834 4.715 0.119 RESID 152 (S): CA 54.771 54.771 57.101 -2.330 RESID 152 (S): CB 62.761 62.761 64.562 -1.801 RESID 152 (S): H 9.052 9.052 8.787 0.265 RESID 153 (S): N 120.787 120.787 119.101 1.686 RESID 153 (S): HA 4.930 4.930 4.655 0.275 RESID 153 (S): CA 55.479 55.479 58.118 -2.639 RESID 153 (S): CB 61.137 61.137 62.903 -1.766 RESID 153 (S): H 8.783 8.783 8.819 -0.036 RESID 154 (S): N 117.808 117.808 115.912 1.896 RESID 154 (S): HA 4.555 4.555 4.696 -0.141 RESID 154 (S): CA 54.084 54.084 57.731 -3.647 RESID 154 (S): CB 60.141 60.141 64.239 -4.098 RESID 154 (S): H 8.300 8.300 7.713 0.587 RESID 155 (C): N 125.978 125.978 124.386 1.592 RESID 155 (C): HA 4.372 4.372 4.363 0.009 RESID 155 (C): CA 55.638 55.638 59.226 -3.588 RESID 155 (C): CB 37.300 37.300 24.994 12.306 RESID 155 (C): H 8.668 8.668 8.614 0.054 RESID 156 (V): N 129.527 129.527 127.633 1.894 RESID 156 (V): HA 4.165 4.165 4.232 -0.067 RESID 156 (V): CA 58.943 58.943 61.680 -2.737 RESID 156 (V): CB 30.381 30.381 36.143 -5.762 RESID 156 (V): H 8.239 8.239 8.241 -0.002 RESID 157 (A): N 130.280 130.280 129.041 1.239 RESID 157 (A): HA 4.142 4.142 4.688 -0.546 RESID 157 (A): CA 49.047 49.047 51.474 -2.427 RESID 157 (A): CB 16.567 16.567 19.216 -2.649 RESID 157 (A): H 8.414 8.414 8.547 -0.133 RESID 158 (T): N 115.127 115.127 117.516 -2.389 RESID 158 (T): HA 4.214 4.214 4.319 -0.105 RESID 158 (T): CA 59.207 59.207 62.159 -2.952 RESID 158 (T): CB 66.814 66.814 70.899 -4.085 RESID 158 (T): H 8.219 8.219 8.223 -0.004 RESID 159 (D): N 125.274 125.274 123.263 2.011 RESID 159 (D): HA 4.858 4.858 4.890 -0.032 RESID 159 (D): CA 49.315 49.315 51.409 -2.094 RESID 159 (D): CB 38.260 38.260 40.222 -1.962 RESID 159 (D): H 8.548 8.548 8.320 0.228 RESID 160 (P): HA 4.380 4.380 4.266 0.114 RESID 160 (P): CA 61.319 61.319 64.516 -3.197 RESID 160 (P): CB 29.002 29.002 32.007 -3.005 RESID 161 (D): N 116.981 116.981 118.104 -1.123 RESID 161 (D): HA 4.709 4.709 4.491 0.218 RESID 161 (D): CA 51.383 51.383 54.155 -2.772 RESID 161 (D): CB 37.609 37.609 40.584 -2.975 RESID 161 (D): H 8.402 8.402 8.330 0.072 RESID 162 (S): N 115.678 115.678 112.378 3.300 RESID 162 (S): HA 4.477 4.477 3.925 0.552 RESID 162 (S): CA 55.371 55.371 58.438 -3.067 RESID 162 (S): CB 60.763 60.763 62.637 -1.874 RESID 162 (S): H 7.865 7.865 8.226 -0.361 RESID 163 (I): N 122.425 122.425 118.105 4.320 RESID 163 (I): HA 4.190 4.190 4.146 0.044 RESID 163 (I): CA 58.539 58.539 62.071 -3.532 RESID 163 (I): CB 35.563 35.563 38.161 -2.598 RESID 163 (I): H 8.098 8.098 7.672 0.426 RESID 164 (G): N 112.830 112.830 109.215 3.615 RESID 164 (G): CA 42.342 42.342 44.088 -1.746 RESID 164 (G): H 8.564 8.564 7.912 0.652 RESID 165 (A): N 123.606 123.606 120.785 2.821 RESID 165 (A): HA 4.318 4.318 4.170 0.148 RESID 165 (A): CA 49.188 49.188 52.850 -3.662 RESID 165 (A): CB 16.158 16.158 17.773 -1.615 RESID 165 (A): H 7.901 7.901 7.872 0.029 RESID 166 (A): N 122.736 122.736 118.523 4.213 RESID 166 (A): HA 4.232 4.232 4.296 -0.064 RESID 166 (A): CA 49.778 49.778 51.965 -2.187 RESID 166 (A): CB 16.171 16.171 18.914 -2.743 RESID 166 (A): H 8.243 8.243 7.735 0.508 RESID 167 (H): N 114.237 114.237 117.756 -3.519 RESID 167 (H): HA 4.987 4.987 4.422 0.565 RESID 167 (H): CA 51.148 51.148 58.565 -7.417 RESID 167 (H): CB 27.221 27.221 30.003 -2.782 RESID 167 (H): H 7.931 7.931 7.792 0.139 RESID 168 (L): N 123.034 123.034 120.161 2.873 RESID 168 (L): HA 4.480 4.480 4.355 0.125 RESID 168 (L): CA 52.044 52.044 54.771 -2.727 RESID 168 (L): CB 40.719 40.719 41.304 -0.585 RESID 168 (L): H 8.371 8.371 7.709 0.662 RESID 169 (I): N 121.493 121.493 124.315 -2.822 RESID 169 (I): HA 4.907 4.907 4.673 0.234 RESID 169 (I): CA 56.856 56.856 60.212 -3.356 RESID 169 (I): CB 37.464 37.464 38.638 -1.174 RESID 169 (I): H 8.097 8.097 8.359 -0.262 RESID 170 (F): N 125.500 125.500 126.579 -1.079 RESID 170 (F): HA 4.930 4.930 4.757 0.173 RESID 170 (F): CA 52.803 52.803 58.331 -5.528 RESID 170 (F): CB 38.773 38.773 41.834 -3.061 RESID 170 (F): H 9.246 9.246 8.322 0.924 RESID 171 (C): N 118.630 118.630 115.807 2.823 RESID 171 (C): HA 5.361 5.361 5.496 -0.135 RESID 171 (C): CA 49.869 49.869 56.268 -6.399 RESID 171 (C): CB 42.371 42.371 30.128 12.243 RESID 171 (C): H 8.577 8.577 8.366 0.211 RESID 172 (C): N 118.255 118.255 115.675 2.580 RESID 172 (C): HA 4.459 4.459 4.752 -0.293 RESID 172 (C): CA 51.892 51.892 57.631 -5.739 RESID 172 (C): CB 41.131 41.131 29.147 11.984 RESID 172 (C): H 8.679 8.679 8.477 0.202 RESID 173 (F): N 119.428 119.428 119.594 -0.166 RESID 173 (F): HA 5.148 5.148 5.067 0.081 RESID 173 (F): CA 55.243 55.243 58.153 -2.910 RESID 173 (F): CB 37.440 37.440 39.757 -2.317 RESID 173 (F): H 8.810 8.810 8.512 0.298 RESID 174 (R): N 119.247 119.247 119.710 -0.463 RESID 174 (R): HA 4.774 4.774 4.632 0.142 RESID 174 (R): CA 51.136 51.136 54.854 -3.718 RESID 174 (R): CB 31.229 31.229 33.866 -2.637 RESID 174 (R): H 7.450 7.450 7.828 -0.378 RESID 175 (D): N 119.844 119.844 123.730 -3.886 RESID 175 (D): HA 4.846 4.846 4.737 0.109 RESID 175 (D): CA 52.514 52.514 55.113 -2.599 RESID 175 (D): CB 38.535 38.535 40.587 -2.053 RESID 175 (D): H 8.290 8.290 8.622 -0.332 RESID 176 (L): N 114.448 114.448 118.904 -4.456 RESID 176 (L): HA 3.344 3.344 3.703 -0.359 RESID 176 (L): CA 52.139 52.139 54.995 -2.856 RESID 176 (L): CB 33.886 33.886 38.669 -4.783 RESID 176 (L): H 9.298 9.298 8.641 0.657 RESID 177 (C): N 112.101 112.101 115.155 -3.054 RESID 177 (C): HA 4.547 4.547 4.203 0.344 RESID 177 (C): CA 53.532 53.532 59.962 -6.429 RESID 177 (C): CB 41.582 41.582 27.113 14.469 RESID 177 (C): H 7.834 7.834 8.012 -0.178 RESID 178 (N): N 122.157 122.157 117.723 4.434 RESID 178 (N): HA 4.778 4.778 4.759 0.019 RESID 178 (N): CA 49.564 49.564 52.141 -2.576 RESID 178 (N): CB 33.138 33.138 40.864 -7.726 RESID 178 (N): H 9.014 9.014 8.046 0.968 RESID 179 (S): N 109.444 109.444 115.773 -6.329 RESID 179 (S): HA 3.945 3.945 4.720 -0.775 RESID 179 (S): CA 55.092 55.092 58.168 -3.076 RESID 179 (S): CB 59.118 59.118 65.038 -5.920 RESID 179 (S): H 7.482 7.482 8.400 -0.918 RESID 180 (E): N 120.035 120.035 126.570 -6.535 RESID 180 (E): HA 4.359 4.359 4.127 0.232 RESID 180 (E): CA 52.226 52.226 58.126 -5.900 RESID 180 (E): CB 28.439 28.439 29.698 -1.259 RESID 180 (E): H 7.936 7.936 8.600 -0.664 N HA C CA CB H RESID 102 (K): -5.766 0.050 ----- -3.734 -2.742 -0.637 RESID 103 (C): -3.894 0.237 ----- -9.141 7.431 -0.159 RESID 104 (Y): -1.917 0.566 ----- -2.317 -1.615 -0.210 RESID 105 (T): -3.484 -0.239 ----- -2.801 -1.040 1.230 RESID 106 (C): -15.561 0.133 ----- -3.107 13.764 -0.144 RESID 107 (K): 0.066 0.160 ----- -3.817 -2.011 0.061 RESID 108 (E): 0.769 0.052 ----- -3.870 -3.829 -0.370 RESID 109 (P): ----- 0.153 ----- -3.602 -3.725 ----- RESID 110 (M): 2.890 0.241 ----- -3.669 -1.083 1.130 RESID 111 (T): -3.172 0.253 ----- -5.110 -2.578 0.037 RESID 112 (S): -2.838 -0.208 ----- -2.450 -3.611 0.315 RESID 113 (A): -4.725 -0.209 ----- -1.354 -2.811 0.068 RESID 114 (S): -8.502 0.323 ----- -3.559 -1.939 -0.940 RESID 115 (C): 5.976 0.835 ----- -6.111 14.863 -0.355 RESID 116 (R): -2.407 -0.058 ----- -3.627 -3.129 -0.475 RESID 117 (T): 3.206 -0.317 ----- 0.541 -6.805 0.080 RESID 118 (I): 4.220 0.044 ----- -1.832 -2.755 0.312 RESID 119 (T): 3.015 -0.164 ----- -2.394 -3.812 0.191 RESID 120 (R): 1.262 -0.437 ----- -2.556 -3.501 0.088 RESID 121 (C): 1.995 0.298 ----- -9.411 5.617 0.036 RESID 122 (K): -1.162 0.160 ----- -3.367 -5.176 0.198 RESID 123 (P): ----- -0.159 ----- -1.739 -3.257 ----- RESID 124 (E): -5.135 -0.015 ----- -2.851 -3.911 0.505 RESID 125 (D): 1.732 -0.199 ----- -1.754 -4.482 -0.036 RESID 126 (T): 0.777 -0.038 ----- -3.367 -2.038 0.126 RESID 127 (A): 0.393 0.161 ----- -2.589 -0.474 0.782 RESID 128 (C): -2.743 0.590 ----- -9.190 3.195 0.427 RESID 129 (M): 5.689 0.162 ----- -2.799 -2.516 0.058 RESID 130 (T): 2.797 0.321 ----- -2.365 -2.381 -0.204 RESID 131 (T): 0.037 0.091 ----- -4.362 -3.471 0.784 RESID 132 (L): -0.800 -0.088 ----- -2.037 -4.150 0.294 RESID 133 (V): -1.044 -0.209 ----- -2.287 -3.617 -0.441 RESID 134 (T): 4.829 0.092 ----- -3.624 -3.616 0.069 RESID 135 (V): 2.256 -0.084 ----- -2.580 -1.518 -0.315 RESID 136 (E): 1.717 -0.074 ----- -1.714 -3.854 0.366 RESID 137 (A): 1.254 0.091 ----- -2.102 -0.524 -0.174 RESID 138 (E): -1.808 0.730 ----- -3.935 -2.271 0.614 RESID 139 (Y): 6.374 -0.318 ----- -1.935 -0.965 0.568 RESID 140 (P): ----- -0.878 ----- -5.600 -2.169 ----- RESID 141 (F): 10.710 -0.102 ----- -2.999 -5.154 0.311 RESID 142 (N): -1.060 0.027 ----- -3.948 -3.571 -0.090 RESID 143 (Q): -1.700 -0.112 ----- -2.889 -2.144 -0.402 RESID 144 (S): 1.555 0.310 ----- -3.022 -2.551 0.578 RESID 145 (P): ----- 0.143 ----- -2.606 -2.431 ----- RESID 146 (V): -6.531 0.121 ----- -2.814 -2.538 0.057 RESID 147 (V): -5.968 0.795 ----- -4.614 -3.333 1.268 RESID 148 (T): -8.815 0.255 ----- -2.623 -1.397 0.174 RESID 149 (R): -7.528 0.687 ----- -4.151 1.618 -1.019 RESID 150 (S): -4.999 0.053 ----- -2.110 -2.516 0.147 RESID 151 (C): 0.642 0.523 ----- -3.291 14.225 0.011 RESID 152 (S): -0.576 0.119 ----- -2.330 -1.801 0.265 RESID 153 (S): 1.686 0.275 ----- -2.639 -1.766 -0.036 RESID 154 (S): 1.896 -0.141 ----- -3.647 -4.098 0.587 RESID 155 (C): 1.592 0.009 ----- -3.588 12.306 0.054 RESID 156 (V): 1.894 -0.067 ----- -2.737 -5.762 -0.002 RESID 157 (A): 1.239 -0.546 ----- -2.427 -2.649 -0.133 RESID 158 (T): -2.389 -0.105 ----- -2.952 -4.085 -0.004 RESID 159 (D): 2.011 -0.032 ----- -2.094 -1.962 0.228 RESID 160 (P): ----- 0.114 ----- -3.197 -3.005 ----- RESID 161 (D): -1.123 0.218 ----- -2.772 -2.975 0.072 RESID 162 (S): 3.300 0.552 ----- -3.067 -1.874 -0.361 RESID 163 (I): 4.320 0.044 ----- -3.532 -2.598 0.426 RESID 164 (G): 3.615 ----- ----- -1.746 ----- 0.652 RESID 165 (A): 2.821 0.148 ----- -3.662 -1.615 0.029 RESID 166 (A): 4.213 -0.064 ----- -2.187 -2.743 0.508 RESID 167 (H): -3.519 0.565 ----- -7.417 -2.782 0.139 RESID 168 (L): 2.873 0.125 ----- -2.727 -0.585 0.662 RESID 169 (I): -2.822 0.234 ----- -3.356 -1.174 -0.262 RESID 170 (F): -1.079 0.173 ----- -5.528 -3.061 0.924 RESID 171 (C): 2.823 -0.135 ----- -6.399 12.243 0.211 RESID 172 (C): 2.580 -0.293 ----- -5.739 11.984 0.202 RESID 173 (F): -0.166 0.081 ----- -2.910 -2.317 0.298 RESID 174 (R): -0.463 0.142 ----- -3.718 -2.637 -0.378 RESID 175 (D): -3.886 0.109 ----- -2.599 -2.053 -0.332 RESID 176 (L): -4.456 -0.359 ----- -2.856 -4.783 0.657 RESID 177 (C): -3.054 0.344 ----- -6.429 14.469 -0.178 RESID 178 (N): 4.434 0.019 ----- -2.576 -7.726 0.968 RESID 179 (S): -6.329 -0.775 ----- -3.076 -5.920 -0.918 RESID 180 (E): -6.535 0.232 ----- -5.900 -1.259 -0.664 DATA CS_STAT_INFO N RMS: 4.188 ppm Count: 75 Average Difference: 0.420 +/- 4.195 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 81 Average Difference: -0.065 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.849 ppm Count: 80 Average Difference: 3.449 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 5.113 ppm Count: 79 Average Difference: 1.052 +/- 5.036 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 75 Average Difference: -0.114 +/- 0.468 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 125.350 2.512 RESID 101 (L): HA 4.634 4.634 4.635 -0.001 RESID 101 (L): CA 51.876 51.876 54.662 -2.786 RESID 101 (L): CB 42.021 42.021 42.510 -0.489 RESID 101 (L): H 8.754 8.754 8.739 0.015 RESID 102 (K): N 121.006 121.006 126.625 -5.619 RESID 102 (K): HA 5.261 5.261 5.246 0.015 RESID 102 (K): CA 51.592 51.592 55.281 -3.689 RESID 102 (K): CB 32.019 32.019 34.887 -2.868 RESID 102 (K): H 7.879 7.879 8.437 -0.558 RESID 103 (C): N 117.708 117.708 121.478 -3.770 RESID 103 (C): HA 4.946 4.946 4.763 0.183 RESID 103 (C): CA 48.998 48.998 58.128 -9.130 RESID 103 (C): CB 38.912 38.912 31.492 7.420 RESID 103 (C): H 8.427 8.427 8.527 -0.100 RESID 104 (Y): N 121.098 121.098 122.717 -1.619 RESID 104 (Y): HA 5.136 5.136 4.558 0.578 RESID 104 (Y): CA 55.542 55.542 58.102 -2.560 RESID 104 (Y): CB 34.783 34.783 36.536 -1.753 RESID 104 (Y): H 8.442 8.442 8.792 -0.350 RESID 105 (T): N 110.634 110.634 114.492 -3.858 RESID 105 (T): HA 4.624 4.624 4.673 -0.049 RESID 105 (T): CA 57.375 57.375 60.219 -2.844 RESID 105 (T): CB 70.082 70.082 71.181 -1.099 RESID 105 (T): H 9.312 9.312 8.056 1.256 RESID 106 (C): N 109.134 109.134 123.704 -14.570 RESID 106 (C): HA 4.842 4.842 4.686 0.156 RESID 106 (C): CA 54.234 54.234 57.143 -2.909 RESID 106 (C): CB 43.098 43.098 29.465 13.633 RESID 106 (C): H 8.260 8.260 8.487 -0.227 RESID 107 (K): N 120.821 120.821 121.407 -0.586 RESID 107 (K): HA 4.368 4.368 4.257 0.111 RESID 107 (K): CA 54.209 54.209 58.171 -3.962 RESID 107 (K): CB 30.567 30.567 32.902 -2.335 RESID 107 (K): H 8.624 8.624 8.552 0.072 RESID 108 (E): N 118.533 118.533 115.696 2.837 RESID 108 (E): HA 4.728 4.728 4.643 0.085 RESID 108 (E): CA 49.712 49.712 54.528 -4.816 RESID 108 (E): CB 27.002 27.002 32.415 -5.413 RESID 108 (E): H 7.627 7.627 8.249 -0.622 RESID 109 (P): HA 4.557 4.557 4.429 0.128 RESID 109 (P): CA 59.633 59.633 63.868 -4.235 RESID 109 (P): CB 28.572 28.572 31.160 -2.588 RESID 110 (M): N 122.942 122.942 118.147 4.795 RESID 110 (M): HA 4.827 4.827 4.743 0.084 RESID 110 (M): CA 51.502 51.502 55.903 -4.401 RESID 110 (M): CB 34.636 34.636 34.340 0.296 RESID 110 (M): H 9.017 9.017 8.022 0.995 RESID 111 (T): N 110.520 110.520 117.403 -6.883 RESID 111 (T): HA 4.540 4.540 4.235 0.305 RESID 111 (T): CA 59.003 59.003 63.021 -4.018 RESID 111 (T): CB 66.636 66.636 68.322 -1.686 RESID 111 (T): H 8.300 8.300 7.817 0.483 RESID 112 (S): N 115.512 115.512 124.629 -9.117 RESID 112 (S): HA 3.884 3.884 4.409 -0.525 RESID 112 (S): CA 57.909 57.909 60.617 -2.708 RESID 112 (S): CB 59.416 59.416 62.775 -3.359 RESID 112 (S): H 8.800 8.800 8.544 0.256 RESID 113 (A): N 118.939 118.939 125.158 -6.219 RESID 113 (A): HA 4.011 4.011 4.176 -0.165 RESID 113 (A): CA 51.061 51.061 53.797 -2.736 RESID 113 (A): CB 15.544 15.544 18.834 -3.290 RESID 113 (A): H 8.331 8.331 8.431 -0.100 RESID 114 (S): N 110.843 110.843 111.329 -0.486 RESID 114 (S): HA 4.515 4.515 4.532 -0.017 RESID 114 (S): CA 55.891 55.891 57.891 -2.000 RESID 114 (S): CB 61.376 61.376 64.843 -3.467 RESID 114 (S): H 7.561 7.561 8.043 -0.482 RESID 115 (C): N 124.537 124.537 121.130 3.407 RESID 115 (C): HA 5.081 5.081 4.743 0.338 RESID 115 (C): CA 53.227 53.227 58.898 -5.671 RESID 115 (C): CB 41.064 41.064 27.421 13.643 RESID 115 (C): H 7.576 7.576 8.869 -1.293 RESID 116 (R): N 121.872 121.872 120.235 1.637 RESID 116 (R): HA 4.495 4.495 4.858 -0.363 RESID 116 (R): CA 51.903 51.903 55.235 -3.332 RESID 116 (R): CB 28.608 28.608 30.945 -2.337 RESID 116 (R): H 7.869 7.869 8.016 -0.147 RESID 117 (T): N 119.541 119.541 117.046 2.495 RESID 117 (T): HA 4.311 4.311 4.669 -0.358 RESID 117 (T): CA 61.472 61.472 60.277 1.195 RESID 117 (T): CB 65.543 65.543 71.959 -6.416 RESID 117 (T): H 8.309 8.309 8.242 0.067 RESID 118 (I): N 129.953 129.953 124.733 5.220 RESID 118 (I): HA 3.924 3.924 3.743 0.181 RESID 118 (I): CA 60.351 60.351 62.077 -1.726 RESID 118 (I): CB 34.735 34.735 36.481 -1.746 RESID 118 (I): H 8.949 8.949 8.623 0.326 RESID 119 (T): N 126.753 126.753 123.182 3.571 RESID 119 (T): HA 4.475 4.475 4.600 -0.125 RESID 119 (T): CA 58.200 58.200 60.849 -2.650 RESID 119 (T): CB 67.794 67.794 71.215 -3.421 RESID 119 (T): H 8.711 8.711 8.513 0.198 RESID 120 (R): N 126.298 126.298 124.852 1.446 RESID 120 (R): HA 4.293 4.293 4.694 -0.401 RESID 120 (R): CA 53.380 53.380 56.013 -2.633 RESID 120 (R): CB 26.640 26.640 30.140 -3.500 RESID 120 (R): H 8.549 8.549 8.457 0.092 RESID 121 (C): N 125.959 125.959 124.005 1.954 RESID 121 (C): HA 4.774 4.774 4.444 0.330 RESID 121 (C): CA 48.887 48.887 58.341 -9.454 RESID 121 (C): CB 33.669 33.669 28.117 5.552 RESID 121 (C): H 8.747 8.747 8.789 -0.042 RESID 122 (K): N 119.892 119.892 120.725 -0.833 RESID 122 (K): HA 4.489 4.489 4.358 0.131 RESID 122 (K): CA 52.781 52.781 55.936 -3.155 RESID 122 (K): CB 27.458 27.458 32.392 -4.934 RESID 122 (K): H 8.576 8.576 8.394 0.182 RESID 123 (P): HA 4.249 4.249 4.427 -0.178 RESID 123 (P): CA 63.009 63.009 64.744 -1.735 RESID 123 (P): CB 28.688 28.688 31.985 -3.297 RESID 124 (E): N 112.877 112.877 117.823 -4.946 RESID 124 (E): HA 4.222 4.222 4.269 -0.047 RESID 124 (E): CA 54.020 54.020 56.803 -2.784 RESID 124 (E): CB 25.773 25.773 29.370 -3.597 RESID 124 (E): H 8.892 8.892 8.493 0.399 RESID 125 (D): N 120.983 120.983 119.129 1.854 RESID 125 (D): HA 4.514 4.514 4.727 -0.213 RESID 125 (D): CA 53.162 53.162 55.062 -1.900 RESID 125 (D): CB 37.075 37.075 41.605 -4.530 RESID 125 (D): H 7.675 7.675 7.778 -0.103 RESID 126 (T): N 110.714 110.714 109.692 1.022 RESID 126 (T): HA 4.445 4.445 4.488 -0.043 RESID 126 (T): CA 57.795 57.795 61.159 -3.364 RESID 126 (T): CB 68.080 68.080 69.959 -1.879 RESID 126 (T): H 8.139 8.139 7.965 0.174 RESID 127 (A): N 123.060 123.060 122.491 0.569 RESID 127 (A): HA 4.969 4.969 4.984 -0.015 RESID 127 (A): CA 47.826 47.826 51.062 -3.236 RESID 127 (A): CB 21.011 21.011 21.794 -0.783 RESID 127 (A): H 8.408 8.408 7.665 0.743 RESID 128 (C): N 115.816 115.816 118.973 -3.157 RESID 128 (C): HA 5.405 5.405 4.733 0.672 RESID 128 (C): CA 49.138 49.138 58.405 -9.267 RESID 128 (C): CB 33.728 33.728 30.495 3.233 RESID 128 (C): H 8.764 8.764 8.363 0.401 RESID 129 (M): N 126.078 126.078 120.807 5.271 RESID 129 (M): HA 5.485 5.485 5.275 0.210 RESID 129 (M): CA 51.630 51.630 54.482 -2.852 RESID 129 (M): CB 35.308 35.308 37.506 -2.198 RESID 129 (M): H 9.366 9.366 9.130 0.236 RESID 130 (T): N 123.706 123.706 123.383 0.323 RESID 130 (T): HA 5.177 5.177 4.766 0.411 RESID 130 (T): CA 59.260 59.260 61.623 -2.363 RESID 130 (T): CB 68.549 68.549 71.339 -2.790 RESID 130 (T): H 8.903 8.903 9.251 -0.348 RESID 131 (T): N 123.644 123.644 123.218 0.426 RESID 131 (T): HA 5.110 5.110 4.844 0.266 RESID 131 (T): CA 58.370 58.370 62.569 -4.199 RESID 131 (T): CB 66.519 66.519 69.308 -2.789 RESID 131 (T): H 9.284 9.284 8.742 0.542 RESID 132 (L): N 128.357 128.357 129.992 -1.635 RESID 132 (L): HA 4.783 4.783 4.833 -0.050 RESID 132 (L): CA 51.904 51.904 53.742 -1.838 RESID 132 (L): CB 40.772 40.772 45.475 -4.703 RESID 132 (L): H 9.113 9.113 8.992 0.121 RESID 133 (V): N 126.345 126.345 126.334 0.011 RESID 133 (V): HA 4.117 4.117 4.550 -0.433 RESID 133 (V): CA 59.945 59.945 60.898 -0.953 RESID 133 (V): CB 29.536 29.536 33.679 -4.144 RESID 133 (V): H 8.634 8.634 8.662 -0.028 RESID 134 (T): N 116.526 116.526 126.523 -9.997 RESID 134 (T): HA 4.470 4.470 4.356 0.114 RESID 134 (T): CA 58.365 58.365 63.211 -4.846 RESID 134 (T): CB 66.576 66.576 67.389 -0.813 RESID 134 (T): H 7.962 7.962 8.848 -0.886 RESID 135 (V): N 121.426 121.426 122.297 -0.871 RESID 135 (V): HA 4.285 4.285 4.313 -0.028 RESID 135 (V): CA 58.622 58.622 62.527 -3.905 RESID 135 (V): CB 30.236 30.236 34.062 -3.826 RESID 135 (V): H 8.161 8.161 7.891 0.270 RESID 136 (E): N 123.625 123.625 121.895 1.730 RESID 136 (E): HA 4.347 4.347 4.512 -0.165 RESID 136 (E): CA 53.312 53.312 56.537 -3.225 RESID 136 (E): CB 26.839 26.839 30.363 -3.524 RESID 136 (E): H 8.417 8.417 8.082 0.335 RESID 137 (A): N 125.048 125.048 124.212 0.836 RESID 137 (A): HA 4.443 4.443 4.470 -0.027 RESID 137 (A): CA 49.144 49.144 52.575 -3.431 RESID 137 (A): CB 16.981 16.981 19.068 -2.087 RESID 137 (A): H 8.310 8.310 8.393 -0.083 RESID 138 (E): N 118.662 118.662 117.178 1.484 RESID 138 (E): HA 4.449 4.449 4.530 -0.081 RESID 138 (E): CA 52.265 52.265 55.479 -3.214 RESID 138 (E): CB 28.150 28.150 33.113 -4.963 RESID 138 (E): H 8.108 8.108 7.727 0.381 RESID 139 (Y): N 123.909 123.909 121.258 2.651 RESID 139 (Y): HA 4.102 4.102 4.549 -0.447 RESID 139 (Y): CA 53.598 53.598 56.588 -2.990 RESID 139 (Y): CB 36.271 36.271 37.618 -1.347 RESID 139 (Y): H 8.372 8.372 8.645 -0.273 RESID 140 (P): HA 3.394 3.394 4.595 -1.201 RESID 140 (P): CA 60.263 60.263 62.563 -2.300 RESID 140 (P): CB 29.852 29.852 32.292 -2.440 RESID 141 (F): N 123.353 123.353 115.642 7.711 RESID 141 (F): HA 4.536 4.536 4.780 -0.244 RESID 141 (F): CA 55.133 55.133 57.061 -1.928 RESID 141 (F): CB 35.108 35.108 39.855 -4.747 RESID 141 (F): H 8.304 8.304 8.213 0.091 RESID 142 (N): N 118.075 118.075 116.904 1.171 RESID 142 (N): HA 4.660 4.660 4.779 -0.119 RESID 142 (N): CA 50.245 50.245 51.963 -1.718 RESID 142 (N): CB 35.363 35.363 40.229 -4.866 RESID 142 (N): H 8.285 8.285 8.598 -0.313 RESID 143 (Q): N 119.628 119.628 117.076 2.552 RESID 143 (Q): HA 4.380 4.380 4.413 -0.033 RESID 143 (Q): CA 52.792 52.792 55.993 -3.201 RESID 143 (Q): CB 26.579 26.579 28.495 -1.916 RESID 143 (Q): H 8.156 8.156 8.528 -0.372 RESID 144 (S): N 117.221 117.221 115.151 2.070 RESID 144 (S): HA 4.830 4.830 5.083 -0.253 RESID 144 (S): CA 53.218 53.218 55.683 -2.465 RESID 144 (S): CB 60.633 60.633 65.554 -4.921 RESID 144 (S): H 8.248 8.248 7.637 0.611 RESID 145 (P): HA 4.476 4.476 4.542 -0.066 RESID 145 (P): CA 60.083 60.083 62.590 -2.507 RESID 145 (P): CB 29.352 29.352 32.440 -3.088 RESID 146 (V): N 120.050 120.050 118.418 1.632 RESID 146 (V): HA 4.305 4.305 4.153 0.152 RESID 146 (V): CA 58.265 58.265 63.199 -4.934 RESID 146 (V): CB 30.081 30.081 32.366 -2.285 RESID 146 (V): H 8.218 8.218 8.396 -0.178 RESID 147 (V): N 117.271 117.271 110.174 7.097 RESID 147 (V): HA 5.691 5.691 4.842 0.849 RESID 147 (V): CA 55.388 55.388 59.327 -3.939 RESID 147 (V): CB 32.761 32.761 35.470 -2.709 RESID 147 (V): H 9.077 9.077 7.420 1.657 RESID 148 (T): N 107.103 107.103 114.493 -7.390 RESID 148 (T): HA 4.906 4.906 4.776 0.130 RESID 148 (T): CA 58.020 58.020 60.895 -2.875 RESID 148 (T): CB 67.765 67.765 70.090 -2.325 RESID 148 (T): H 8.442 8.442 8.338 0.104 RESID 149 (R): N 120.370 120.370 129.484 -9.114 RESID 149 (R): HA 5.631 5.631 4.969 0.662 RESID 149 (R): CA 51.979 51.979 55.940 -3.961 RESID 149 (R): CB 33.261 33.261 31.978 1.283 RESID 149 (R): H 7.623 7.623 8.786 -1.163 RESID 150 (S): N 113.789 113.789 118.553 -4.764 RESID 150 (S): HA 4.790 4.790 4.770 0.020 RESID 150 (S): CA 54.647 54.647 56.621 -1.974 RESID 150 (S): CB 63.412 63.412 66.541 -3.129 RESID 150 (S): H 8.709 8.709 8.899 -0.190 RESID 151 (C): N 120.824 120.824 121.473 -0.649 RESID 151 (C): HA 5.141 5.141 4.564 0.577 RESID 151 (C): CA 55.095 55.095 60.167 -5.072 RESID 151 (C): CB 42.021 42.021 27.987 14.034 RESID 151 (C): H 8.473 8.473 8.780 -0.307 RESID 152 (S): N 115.253 115.253 116.223 -0.970 RESID 152 (S): HA 4.834 4.834 4.729 0.105 RESID 152 (S): CA 54.771 54.771 57.162 -2.391 RESID 152 (S): CB 62.761 62.761 65.305 -2.544 RESID 152 (S): H 9.052 9.052 8.629 0.423 RESID 153 (S): N 120.787 120.787 117.388 3.399 RESID 153 (S): HA 4.930 4.930 4.730 0.200 RESID 153 (S): CA 55.479 55.479 57.864 -2.385 RESID 153 (S): CB 61.137 61.137 62.681 -1.544 RESID 153 (S): H 8.783 8.783 8.776 0.007 RESID 154 (S): N 117.808 117.808 115.467 2.341 RESID 154 (S): HA 4.555 4.555 4.690 -0.135 RESID 154 (S): CA 54.084 54.084 57.883 -3.799 RESID 154 (S): CB 60.141 60.141 64.298 -4.157 RESID 154 (S): H 8.300 8.300 7.652 0.648 RESID 155 (C): N 125.978 125.978 125.628 0.350 RESID 155 (C): HA 4.372 4.372 4.429 -0.057 RESID 155 (C): CA 55.638 55.638 59.599 -3.961 RESID 155 (C): CB 37.300 37.300 24.988 12.312 RESID 155 (C): H 8.668 8.668 8.639 0.029 RESID 156 (V): N 129.527 129.527 124.918 4.609 RESID 156 (V): HA 4.165 4.165 4.326 -0.161 RESID 156 (V): CA 58.943 58.943 60.349 -1.406 RESID 156 (V): CB 30.381 30.381 34.712 -4.331 RESID 156 (V): H 8.239 8.239 8.031 0.208 RESID 157 (A): N 130.280 130.280 129.616 0.664 RESID 157 (A): HA 4.142 4.142 4.687 -0.545 RESID 157 (A): CA 49.047 49.047 51.666 -2.619 RESID 157 (A): CB 16.567 16.567 18.611 -2.044 RESID 157 (A): H 8.414 8.414 8.468 -0.054 RESID 158 (T): N 115.127 115.127 114.866 0.261 RESID 158 (T): HA 4.214 4.214 4.391 -0.177 RESID 158 (T): CA 59.207 59.207 61.167 -1.960 RESID 158 (T): CB 66.814 66.814 70.351 -3.537 RESID 158 (T): H 8.219 8.219 8.104 0.115 RESID 159 (D): N 125.274 125.274 125.577 -0.303 RESID 159 (D): HA 4.858 4.858 4.759 0.099 RESID 159 (D): CA 49.315 49.315 52.397 -3.082 RESID 159 (D): CB 38.260 38.260 41.759 -3.499 RESID 159 (D): H 8.548 8.548 8.524 0.024 RESID 160 (P): HA 4.380 4.380 4.342 0.038 RESID 160 (P): CA 61.319 61.319 64.127 -2.808 RESID 160 (P): CB 29.002 29.002 32.062 -3.060 RESID 161 (D): N 116.981 116.981 117.496 -0.515 RESID 161 (D): HA 4.709 4.709 4.700 0.009 RESID 161 (D): CA 51.383 51.383 54.312 -2.929 RESID 161 (D): CB 37.609 37.609 40.785 -3.176 RESID 161 (D): H 8.402 8.402 8.340 0.062 RESID 162 (S): N 115.678 115.678 112.328 3.350 RESID 162 (S): HA 4.477 4.477 3.936 0.541 RESID 162 (S): CA 55.371 55.371 59.456 -4.085 RESID 162 (S): CB 60.763 60.763 62.793 -2.030 RESID 162 (S): H 7.865 7.865 8.410 -0.545 RESID 163 (I): N 122.425 122.425 119.428 2.997 RESID 163 (I): HA 4.190 4.190 4.252 -0.062 RESID 163 (I): CA 58.539 58.539 60.908 -2.369 RESID 163 (I): CB 35.563 35.563 38.834 -3.271 RESID 163 (I): H 8.098 8.098 7.676 0.422 RESID 164 (G): N 112.830 112.830 114.631 -1.801 RESID 164 (G): CA 42.342 42.342 44.740 -2.398 RESID 164 (G): H 8.564 8.564 8.588 -0.024 RESID 165 (A): N 123.606 123.606 119.782 3.824 RESID 165 (A): HA 4.318 4.318 3.993 0.325 RESID 165 (A): CA 49.188 49.188 53.181 -3.993 RESID 165 (A): CB 16.158 16.158 18.334 -2.176 RESID 165 (A): H 7.901 7.901 8.306 -0.405 RESID 166 (A): N 122.736 122.736 119.154 3.582 RESID 166 (A): HA 4.232 4.232 4.320 -0.088 RESID 166 (A): CA 49.778 49.778 51.641 -1.863 RESID 166 (A): CB 16.171 16.171 18.705 -2.534 RESID 166 (A): H 8.243 8.243 8.020 0.223 RESID 167 (H): N 114.237 114.237 118.949 -4.712 RESID 167 (H): HA 4.987 4.987 4.774 0.213 RESID 167 (H): CA 51.148 51.148 58.566 -7.418 RESID 167 (H): CB 27.221 27.221 30.464 -3.243 RESID 167 (H): H 7.931 7.931 7.986 -0.055 RESID 168 (L): N 123.034 123.034 120.452 2.582 RESID 168 (L): HA 4.480 4.480 4.428 0.052 RESID 168 (L): CA 52.044 52.044 54.596 -2.552 RESID 168 (L): CB 40.719 40.719 41.927 -1.208 RESID 168 (L): H 8.371 8.371 7.902 0.469 RESID 169 (I): N 121.493 121.493 124.319 -2.826 RESID 169 (I): HA 4.907 4.907 4.799 0.108 RESID 169 (I): CA 56.856 56.856 59.208 -2.352 RESID 169 (I): CB 37.464 37.464 37.865 -0.401 RESID 169 (I): H 8.097 8.097 8.440 -0.343 RESID 170 (F): N 125.500 125.500 126.564 -1.064 RESID 170 (F): HA 4.930 4.930 4.653 0.277 RESID 170 (F): CA 52.803 52.803 58.316 -5.513 RESID 170 (F): CB 38.773 38.773 41.267 -2.494 RESID 170 (F): H 9.246 9.246 8.194 1.052 RESID 171 (C): N 118.630 118.630 115.741 2.889 RESID 171 (C): HA 5.361 5.361 5.488 -0.127 RESID 171 (C): CA 49.869 49.869 56.231 -6.362 RESID 171 (C): CB 42.371 42.371 30.166 12.205 RESID 171 (C): H 8.577 8.577 8.302 0.275 RESID 172 (C): N 118.255 118.255 115.761 2.494 RESID 172 (C): HA 4.459 4.459 4.512 -0.053 RESID 172 (C): CA 51.892 51.892 57.199 -5.306 RESID 172 (C): CB 41.131 41.131 29.310 11.821 RESID 172 (C): H 8.679 8.679 8.388 0.291 RESID 173 (F): N 119.428 119.428 118.606 0.822 RESID 173 (F): HA 5.148 5.148 5.047 0.101 RESID 173 (F): CA 55.243 55.243 57.755 -2.512 RESID 173 (F): CB 37.440 37.440 39.639 -2.199 RESID 173 (F): H 8.810 8.810 8.418 0.392 RESID 174 (R): N 119.247 119.247 119.854 -0.607 RESID 174 (R): HA 4.774 4.774 4.627 0.147 RESID 174 (R): CA 51.136 51.136 55.048 -3.912 RESID 174 (R): CB 31.229 31.229 33.809 -2.580 RESID 174 (R): H 7.450 7.450 7.817 -0.367 RESID 175 (D): N 119.844 119.844 123.330 -3.486 RESID 175 (D): HA 4.846 4.846 4.775 0.071 RESID 175 (D): CA 52.514 52.514 55.272 -2.758 RESID 175 (D): CB 38.535 38.535 40.429 -1.894 RESID 175 (D): H 8.290 8.290 8.620 -0.330 RESID 176 (L): N 114.448 114.448 118.745 -4.297 RESID 176 (L): HA 3.344 3.344 3.771 -0.427 RESID 176 (L): CA 52.139 52.139 55.243 -3.104 RESID 176 (L): CB 33.886 33.886 38.919 -5.034 RESID 176 (L): H 9.298 9.298 8.780 0.518 RESID 177 (C): N 112.101 112.101 115.250 -3.149 RESID 177 (C): HA 4.547 4.547 4.204 0.343 RESID 177 (C): CA 53.532 53.532 60.113 -6.581 RESID 177 (C): CB 41.582 41.582 27.137 14.445 RESID 177 (C): H 7.834 7.834 7.896 -0.062 RESID 178 (N): N 122.157 122.157 119.062 3.095 RESID 178 (N): HA 4.778 4.778 4.756 0.022 RESID 178 (N): CA 49.564 49.564 52.588 -3.024 RESID 178 (N): CB 33.138 33.138 40.782 -7.644 RESID 178 (N): H 9.014 9.014 8.097 0.917 RESID 179 (S): N 109.444 109.444 117.872 -8.428 RESID 179 (S): HA 3.945 3.945 4.198 -0.253 RESID 179 (S): CA 55.092 55.092 57.938 -2.846 RESID 179 (S): CB 59.118 59.118 63.359 -4.241 RESID 179 (S): H 7.482 7.482 8.590 -1.108 RESID 180 (E): N 120.035 120.035 121.929 -1.894 RESID 180 (E): HA 4.359 4.359 4.263 0.096 RESID 180 (E): CA 52.226 52.226 56.134 -3.908 RESID 180 (E): CB 28.439 28.439 30.196 -1.757 RESID 180 (E): H 7.936 7.936 7.747 0.189 N HA C CA CB H RESID 102 (K): -5.619 0.015 ----- -3.689 -2.868 -0.558 RESID 103 (C): -3.770 0.183 ----- -9.130 7.420 -0.100 RESID 104 (Y): -1.619 0.578 ----- -2.560 -1.753 -0.350 RESID 105 (T): -3.858 -0.049 ----- -2.844 -1.099 1.256 RESID 106 (C): -14.570 0.156 ----- -2.909 13.633 -0.227 RESID 107 (K): -0.586 0.111 ----- -3.962 -2.335 0.072 RESID 108 (E): 2.837 0.085 ----- -4.816 -5.413 -0.622 RESID 109 (P): ----- 0.128 ----- -4.235 -2.588 ----- RESID 110 (M): 4.795 0.084 ----- -4.401 0.296 0.995 RESID 111 (T): -6.883 0.305 ----- -4.018 -1.686 0.483 RESID 112 (S): -9.117 -0.525 ----- -2.708 -3.359 0.256 RESID 113 (A): -6.219 -0.165 ----- -2.736 -3.290 -0.100 RESID 114 (S): -0.486 -0.017 ----- -2.000 -3.467 -0.482 RESID 115 (C): 3.407 0.338 ----- -5.671 13.643 -1.293 RESID 116 (R): 1.637 -0.363 ----- -3.332 -2.337 -0.147 RESID 117 (T): 2.495 -0.358 ----- 1.195 -6.416 0.067 RESID 118 (I): 5.220 0.181 ----- -1.726 -1.746 0.326 RESID 119 (T): 3.571 -0.125 ----- -2.650 -3.421 0.198 RESID 120 (R): 1.446 -0.401 ----- -2.633 -3.500 0.092 RESID 121 (C): 1.954 0.330 ----- -9.454 5.552 -0.042 RESID 122 (K): -0.833 0.131 ----- -3.155 -4.934 0.182 RESID 123 (P): ----- -0.178 ----- -1.735 -3.297 ----- RESID 124 (E): -4.946 -0.047 ----- -2.784 -3.597 0.399 RESID 125 (D): 1.854 -0.213 ----- -1.900 -4.530 -0.103 RESID 126 (T): 1.022 -0.043 ----- -3.364 -1.879 0.174 RESID 127 (A): 0.569 -0.015 ----- -3.236 -0.783 0.743 RESID 128 (C): -3.157 0.672 ----- -9.267 3.233 0.401 RESID 129 (M): 5.271 0.210 ----- -2.852 -2.198 0.236 RESID 130 (T): 0.323 0.411 ----- -2.363 -2.790 -0.348 RESID 131 (T): 0.426 0.266 ----- -4.199 -2.789 0.542 RESID 132 (L): -1.635 -0.050 ----- -1.838 -4.703 0.121 RESID 133 (V): 0.011 -0.433 ----- -0.953 -4.144 -0.028 RESID 134 (T): -9.997 0.114 ----- -4.846 -0.813 -0.886 RESID 135 (V): -0.871 -0.028 ----- -3.905 -3.826 0.270 RESID 136 (E): 1.730 -0.165 ----- -3.225 -3.524 0.335 RESID 137 (A): 0.836 -0.027 ----- -3.431 -2.087 -0.083 RESID 138 (E): 1.484 -0.081 ----- -3.214 -4.963 0.381 RESID 139 (Y): 2.651 -0.447 ----- -2.990 -1.347 -0.273 RESID 140 (P): ----- -1.201 ----- -2.300 -2.440 ----- RESID 141 (F): 7.711 -0.244 ----- -1.928 -4.747 0.091 RESID 142 (N): 1.171 -0.119 ----- -1.718 -4.866 -0.313 RESID 143 (Q): 2.552 -0.033 ----- -3.201 -1.916 -0.372 RESID 144 (S): 2.070 -0.253 ----- -2.465 -4.921 0.611 RESID 145 (P): ----- -0.066 ----- -2.507 -3.088 ----- RESID 146 (V): 1.632 0.152 ----- -4.934 -2.285 -0.178 RESID 147 (V): 7.097 0.849 ----- -3.939 -2.709 1.657 RESID 148 (T): -7.390 0.130 ----- -2.875 -2.325 0.104 RESID 149 (R): -9.114 0.662 ----- -3.961 1.283 -1.163 RESID 150 (S): -4.764 0.020 ----- -1.974 -3.129 -0.190 RESID 151 (C): -0.649 0.577 ----- -5.072 14.034 -0.307 RESID 152 (S): -0.970 0.105 ----- -2.391 -2.544 0.423 RESID 153 (S): 3.399 0.200 ----- -2.385 -1.544 0.007 RESID 154 (S): 2.341 -0.135 ----- -3.799 -4.157 0.648 RESID 155 (C): 0.350 -0.057 ----- -3.961 12.312 0.029 RESID 156 (V): 4.609 -0.161 ----- -1.406 -4.331 0.208 RESID 157 (A): 0.664 -0.545 ----- -2.619 -2.044 -0.054 RESID 158 (T): 0.261 -0.177 ----- -1.960 -3.537 0.115 RESID 159 (D): -0.303 0.099 ----- -3.082 -3.499 0.024 RESID 160 (P): ----- 0.038 ----- -2.808 -3.060 ----- RESID 161 (D): -0.515 0.009 ----- -2.929 -3.176 0.062 RESID 162 (S): 3.350 0.541 ----- -4.085 -2.030 -0.545 RESID 163 (I): 2.997 -0.062 ----- -2.369 -3.271 0.422 RESID 164 (G): -1.801 ----- ----- -2.398 ----- -0.024 RESID 165 (A): 3.824 0.325 ----- -3.993 -2.176 -0.405 RESID 166 (A): 3.582 -0.088 ----- -1.863 -2.534 0.223 RESID 167 (H): -4.712 0.213 ----- -7.418 -3.243 -0.055 RESID 168 (L): 2.582 0.052 ----- -2.552 -1.208 0.469 RESID 169 (I): -2.826 0.108 ----- -2.352 -0.401 -0.343 RESID 170 (F): -1.064 0.277 ----- -5.513 -2.494 1.052 RESID 171 (C): 2.889 -0.127 ----- -6.362 12.205 0.275 RESID 172 (C): 2.494 -0.053 ----- -5.306 11.821 0.291 RESID 173 (F): 0.822 0.101 ----- -2.512 -2.199 0.392 RESID 174 (R): -0.607 0.147 ----- -3.912 -2.580 -0.367 RESID 175 (D): -3.486 0.071 ----- -2.758 -1.894 -0.330 RESID 176 (L): -4.297 -0.427 ----- -3.104 -5.034 0.518 RESID 177 (C): -3.149 0.343 ----- -6.581 14.445 -0.062 RESID 178 (N): 3.095 0.022 ----- -3.024 -7.644 0.917 RESID 179 (S): -8.428 -0.253 ----- -2.846 -4.241 -1.108 RESID 180 (E): -1.894 0.096 ----- -3.908 -1.757 0.189 DATA CS_STAT_INFO N RMS: 4.145 ppm Count: 75 Average Difference: 0.328 +/- 4.159 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 81 Average Difference: -0.022 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.831 ppm Count: 80 Average Difference: 3.417 +/- 1.743 ppm DATA CS_STAT_INFO CB RMS: 5.090 ppm Count: 79 Average Difference: 1.153 +/- 4.989 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 75 Average Difference: -0.064 +/- 0.504 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.844 1.018 RESID 101 (L): HA 4.634 4.634 4.589 0.045 RESID 101 (L): CA 51.876 51.876 54.690 -2.814 RESID 101 (L): CB 42.021 42.021 42.542 -0.521 RESID 101 (L): H 8.754 8.754 8.751 0.003 RESID 102 (K): N 121.006 121.006 126.564 -5.558 RESID 102 (K): HA 5.261 5.261 5.299 -0.038 RESID 102 (K): CA 51.592 51.592 55.257 -3.665 RESID 102 (K): CB 32.019 32.019 34.976 -2.957 RESID 102 (K): H 7.879 7.879 8.603 -0.724 RESID 103 (C): N 117.708 117.708 121.485 -3.777 RESID 103 (C): HA 4.946 4.946 4.708 0.238 RESID 103 (C): CA 48.998 48.998 58.080 -9.082 RESID 103 (C): CB 38.912 38.912 30.864 8.048 RESID 103 (C): H 8.427 8.427 8.503 -0.076 RESID 104 (Y): N 121.098 121.098 122.195 -1.097 RESID 104 (Y): HA 5.136 5.136 4.640 0.496 RESID 104 (Y): CA 55.542 55.542 57.728 -2.186 RESID 104 (Y): CB 34.783 34.783 36.511 -1.728 RESID 104 (Y): H 8.442 8.442 9.124 -0.682 RESID 105 (T): N 110.634 110.634 113.820 -3.186 RESID 105 (T): HA 4.624 4.624 4.693 -0.069 RESID 105 (T): CA 57.375 57.375 61.338 -3.963 RESID 105 (T): CB 70.082 70.082 70.157 -0.075 RESID 105 (T): H 9.312 9.312 8.058 1.254 RESID 106 (C): N 109.134 109.134 124.211 -15.077 RESID 106 (C): HA 4.842 4.842 4.851 -0.009 RESID 106 (C): CA 54.234 54.234 56.908 -2.674 RESID 106 (C): CB 43.098 43.098 29.212 13.886 RESID 106 (C): H 8.260 8.260 8.187 0.073 RESID 107 (K): N 120.821 120.821 122.211 -1.390 RESID 107 (K): HA 4.368 4.368 4.200 0.168 RESID 107 (K): CA 54.209 54.209 58.309 -4.100 RESID 107 (K): CB 30.567 30.567 32.791 -2.224 RESID 107 (K): H 8.624 8.624 8.489 0.135 RESID 108 (E): N 118.533 118.533 115.617 2.916 RESID 108 (E): HA 4.728 4.728 4.730 -0.002 RESID 108 (E): CA 49.712 49.712 53.671 -3.959 RESID 108 (E): CB 27.002 27.002 32.596 -5.594 RESID 108 (E): H 7.627 7.627 8.388 -0.761 RESID 109 (P): HA 4.557 4.557 4.405 0.152 RESID 109 (P): CA 59.633 59.633 64.076 -4.443 RESID 109 (P): CB 28.572 28.572 30.929 -2.357 RESID 110 (M): N 122.942 122.942 119.454 3.488 RESID 110 (M): HA 4.827 4.827 4.530 0.297 RESID 110 (M): CA 51.502 51.502 56.494 -4.992 RESID 110 (M): CB 34.636 34.636 35.073 -0.437 RESID 110 (M): H 9.017 9.017 8.335 0.682 RESID 111 (T): N 110.520 110.520 119.995 -9.475 RESID 111 (T): HA 4.540 4.540 4.105 0.435 RESID 111 (T): CA 59.003 59.003 63.444 -4.441 RESID 111 (T): CB 66.636 66.636 69.348 -2.712 RESID 111 (T): H 8.300 8.300 7.863 0.437 RESID 112 (S): N 115.512 115.512 119.949 -4.437 RESID 112 (S): HA 3.884 3.884 4.353 -0.469 RESID 112 (S): CA 57.909 57.909 59.932 -2.023 RESID 112 (S): CB 59.416 59.416 63.389 -3.973 RESID 112 (S): H 8.800 8.800 8.523 0.277 RESID 113 (A): N 118.939 118.939 124.137 -5.198 RESID 113 (A): HA 4.011 4.011 4.173 -0.162 RESID 113 (A): CA 51.061 51.061 54.041 -2.980 RESID 113 (A): CB 15.544 15.544 19.256 -3.712 RESID 113 (A): H 8.331 8.331 7.891 0.440 RESID 114 (S): N 110.843 110.843 111.370 -0.527 RESID 114 (S): HA 4.515 4.515 4.466 0.049 RESID 114 (S): CA 55.891 55.891 57.437 -1.546 RESID 114 (S): CB 61.376 61.376 64.786 -3.410 RESID 114 (S): H 7.561 7.561 7.936 -0.375 RESID 115 (C): N 124.537 124.537 125.995 -1.458 RESID 115 (C): HA 5.081 5.081 4.426 0.655 RESID 115 (C): CA 53.227 53.227 58.829 -5.602 RESID 115 (C): CB 41.064 41.064 24.506 16.558 RESID 115 (C): H 7.576 7.576 8.848 -1.272 RESID 116 (R): N 121.872 121.872 126.727 -4.855 RESID 116 (R): HA 4.495 4.495 4.571 -0.076 RESID 116 (R): CA 51.903 51.903 55.426 -3.523 RESID 116 (R): CB 28.608 28.608 31.734 -3.126 RESID 116 (R): H 7.869 7.869 7.825 0.044 RESID 117 (T): N 119.541 119.541 116.423 3.118 RESID 117 (T): HA 4.311 4.311 4.636 -0.325 RESID 117 (T): CA 61.472 61.472 60.772 0.700 RESID 117 (T): CB 65.543 65.543 71.595 -6.052 RESID 117 (T): H 8.309 8.309 8.322 -0.013 RESID 118 (I): N 129.953 129.953 126.582 3.371 RESID 118 (I): HA 3.924 3.924 3.744 0.180 RESID 118 (I): CA 60.351 60.351 62.146 -1.795 RESID 118 (I): CB 34.735 34.735 37.556 -2.821 RESID 118 (I): H 8.949 8.949 8.670 0.279 RESID 119 (T): N 126.753 126.753 123.466 3.287 RESID 119 (T): HA 4.475 4.475 4.637 -0.162 RESID 119 (T): CA 58.200 58.200 60.550 -2.350 RESID 119 (T): CB 67.794 67.794 71.868 -4.074 RESID 119 (T): H 8.711 8.711 8.524 0.187 RESID 120 (R): N 126.298 126.298 125.278 1.020 RESID 120 (R): HA 4.293 4.293 4.668 -0.375 RESID 120 (R): CA 53.380 53.380 56.165 -2.785 RESID 120 (R): CB 26.640 26.640 30.274 -3.634 RESID 120 (R): H 8.549 8.549 8.522 0.027 RESID 121 (C): N 125.959 125.959 123.686 2.273 RESID 121 (C): HA 4.774 4.774 4.448 0.326 RESID 121 (C): CA 48.887 48.887 58.496 -9.609 RESID 121 (C): CB 33.669 33.669 28.215 5.454 RESID 121 (C): H 8.747 8.747 8.719 0.028 RESID 122 (K): N 119.892 119.892 120.030 -0.138 RESID 122 (K): HA 4.489 4.489 4.498 -0.009 RESID 122 (K): CA 52.781 52.781 54.106 -1.325 RESID 122 (K): CB 27.458 27.458 31.578 -4.120 RESID 122 (K): H 8.576 8.576 8.381 0.195 RESID 123 (P): HA 4.249 4.249 4.522 -0.273 RESID 123 (P): CA 63.009 63.009 64.587 -1.578 RESID 123 (P): CB 28.688 28.688 32.143 -3.455 RESID 124 (E): N 112.877 112.877 118.548 -5.671 RESID 124 (E): HA 4.222 4.222 4.251 -0.029 RESID 124 (E): CA 54.020 54.020 57.029 -3.009 RESID 124 (E): CB 25.773 25.773 29.422 -3.649 RESID 124 (E): H 8.892 8.892 8.473 0.419 RESID 125 (D): N 120.983 120.983 118.094 2.889 RESID 125 (D): HA 4.514 4.514 4.835 -0.321 RESID 125 (D): CA 53.162 53.162 54.857 -1.695 RESID 125 (D): CB 37.075 37.075 42.133 -5.058 RESID 125 (D): H 7.675 7.675 7.698 -0.023 RESID 126 (T): N 110.714 110.714 109.618 1.096 RESID 126 (T): HA 4.445 4.445 4.492 -0.047 RESID 126 (T): CA 57.795 57.795 61.199 -3.404 RESID 126 (T): CB 68.080 68.080 70.110 -2.030 RESID 126 (T): H 8.139 8.139 7.967 0.172 RESID 127 (A): N 123.060 123.060 122.453 0.607 RESID 127 (A): HA 4.969 4.969 4.838 0.131 RESID 127 (A): CA 47.826 47.826 50.711 -2.885 RESID 127 (A): CB 21.011 21.011 21.453 -0.442 RESID 127 (A): H 8.408 8.408 7.621 0.787 RESID 128 (C): N 115.816 115.816 119.141 -3.325 RESID 128 (C): HA 5.405 5.405 4.839 0.566 RESID 128 (C): CA 49.138 49.138 58.255 -9.117 RESID 128 (C): CB 33.728 33.728 30.180 3.548 RESID 128 (C): H 8.764 8.764 8.274 0.490 RESID 129 (M): N 126.078 126.078 119.990 6.088 RESID 129 (M): HA 5.485 5.485 5.032 0.454 RESID 129 (M): CA 51.630 51.630 54.649 -3.019 RESID 129 (M): CB 35.308 35.308 37.661 -2.353 RESID 129 (M): H 9.366 9.366 9.224 0.142 RESID 130 (T): N 123.706 123.706 120.360 3.346 RESID 130 (T): HA 5.177 5.177 4.957 0.220 RESID 130 (T): CA 59.260 59.260 61.357 -2.097 RESID 130 (T): CB 68.549 68.549 71.412 -2.863 RESID 130 (T): H 8.903 8.903 8.555 0.348 RESID 131 (T): N 123.644 123.644 123.239 0.405 RESID 131 (T): HA 5.110 5.110 4.607 0.503 RESID 131 (T): CA 58.370 58.370 62.732 -4.362 RESID 131 (T): CB 66.519 66.519 69.390 -2.871 RESID 131 (T): H 9.284 9.284 8.549 0.735 RESID 132 (L): N 128.357 128.357 128.728 -0.371 RESID 132 (L): HA 4.783 4.783 4.766 0.017 RESID 132 (L): CA 51.904 51.904 53.811 -1.907 RESID 132 (L): CB 40.772 40.772 45.287 -4.515 RESID 132 (L): H 9.113 9.113 8.238 0.875 RESID 133 (V): N 126.345 126.345 121.471 4.874 RESID 133 (V): HA 4.117 4.117 4.489 -0.372 RESID 133 (V): CA 59.945 59.945 61.290 -1.345 RESID 133 (V): CB 29.536 29.536 33.288 -3.752 RESID 133 (V): H 8.634 8.634 8.239 0.395 RESID 134 (T): N 116.526 116.526 121.622 -5.096 RESID 134 (T): HA 4.470 4.470 4.621 -0.151 RESID 134 (T): CA 58.365 58.365 61.113 -2.748 RESID 134 (T): CB 66.576 66.576 70.496 -3.920 RESID 134 (T): H 7.962 7.962 7.960 0.002 RESID 135 (V): N 121.426 121.426 123.754 -2.328 RESID 135 (V): HA 4.285 4.285 4.237 0.048 RESID 135 (V): CA 58.622 58.622 62.611 -3.990 RESID 135 (V): CB 30.236 30.236 32.858 -2.622 RESID 135 (V): H 8.161 8.161 8.638 -0.477 RESID 136 (E): N 123.625 123.625 121.074 2.551 RESID 136 (E): HA 4.347 4.347 4.602 -0.255 RESID 136 (E): CA 53.312 53.312 54.944 -1.632 RESID 136 (E): CB 26.839 26.839 31.930 -5.091 RESID 136 (E): H 8.417 8.417 7.928 0.489 RESID 137 (A): N 125.048 125.048 122.237 2.811 RESID 137 (A): HA 4.443 4.443 4.536 -0.093 RESID 137 (A): CA 49.144 49.144 51.430 -2.286 RESID 137 (A): CB 16.981 16.981 18.950 -1.968 RESID 137 (A): H 8.310 8.310 8.292 0.018 RESID 138 (E): N 118.662 118.662 119.490 -0.828 RESID 138 (E): HA 4.449 4.449 4.189 0.260 RESID 138 (E): CA 52.265 52.265 56.049 -3.784 RESID 138 (E): CB 28.150 28.150 30.628 -2.478 RESID 138 (E): H 8.108 8.108 7.944 0.164 RESID 139 (Y): N 123.909 123.909 119.367 4.542 RESID 139 (Y): HA 4.102 4.102 4.341 -0.239 RESID 139 (Y): CA 53.598 53.598 58.201 -4.603 RESID 139 (Y): CB 36.271 36.271 37.850 -1.579 RESID 139 (Y): H 8.372 8.372 8.672 -0.300 RESID 140 (P): HA 3.394 3.394 4.724 -1.330 RESID 140 (P): CA 60.263 60.263 62.406 -2.143 RESID 140 (P): CB 29.852 29.852 32.359 -2.507 RESID 141 (F): N 123.353 123.353 118.098 5.255 RESID 141 (F): HA 4.536 4.536 3.833 0.704 RESID 141 (F): CA 55.133 55.133 60.070 -4.937 RESID 141 (F): CB 35.108 35.108 39.065 -3.957 RESID 141 (F): H 8.304 8.304 8.461 -0.157 RESID 142 (N): N 118.075 118.075 116.120 1.955 RESID 142 (N): HA 4.660 4.660 4.579 0.081 RESID 142 (N): CA 50.245 50.245 53.105 -2.860 RESID 142 (N): CB 35.363 35.363 38.553 -3.191 RESID 142 (N): H 8.285 8.285 7.747 0.538 RESID 143 (Q): N 119.628 119.628 118.605 1.023 RESID 143 (Q): HA 4.380 4.380 4.074 0.306 RESID 143 (Q): CA 52.792 52.792 59.266 -6.474 RESID 143 (Q): CB 26.579 26.579 29.723 -3.144 RESID 143 (Q): H 8.156 8.156 8.616 -0.460 RESID 144 (S): N 117.221 117.221 107.084 10.137 RESID 144 (S): HA 4.830 4.830 4.757 0.073 RESID 144 (S): CA 53.218 53.218 56.543 -3.325 RESID 144 (S): CB 60.633 60.633 63.255 -2.622 RESID 144 (S): H 8.248 8.248 8.059 0.189 RESID 145 (P): HA 4.476 4.476 4.402 0.074 RESID 145 (P): CA 60.083 60.083 63.323 -3.240 RESID 145 (P): CB 29.352 29.352 30.255 -0.903 RESID 146 (V): N 120.050 120.050 120.299 -0.249 RESID 146 (V): HA 4.305 4.305 4.217 0.088 RESID 146 (V): CA 58.265 58.265 61.646 -3.381 RESID 146 (V): CB 30.081 30.081 32.398 -2.317 RESID 146 (V): H 8.218 8.218 8.118 0.100 RESID 147 (V): N 117.271 117.271 116.277 0.994 RESID 147 (V): HA 5.691 5.691 4.869 0.822 RESID 147 (V): CA 55.388 55.388 59.290 -3.902 RESID 147 (V): CB 32.761 32.761 33.596 -0.835 RESID 147 (V): H 9.077 9.077 7.411 1.666 RESID 148 (T): N 107.103 107.103 115.679 -8.576 RESID 148 (T): HA 4.906 4.906 4.650 0.256 RESID 148 (T): CA 58.020 58.020 60.719 -2.699 RESID 148 (T): CB 67.765 67.765 70.094 -2.329 RESID 148 (T): H 8.442 8.442 8.067 0.375 RESID 149 (R): N 120.370 120.370 128.635 -8.265 RESID 149 (R): HA 5.631 5.631 5.120 0.511 RESID 149 (R): CA 51.979 51.979 55.810 -3.832 RESID 149 (R): CB 33.261 33.261 31.667 1.594 RESID 149 (R): H 7.623 7.623 8.364 -0.741 RESID 150 (S): N 113.789 113.789 119.298 -5.509 RESID 150 (S): HA 4.790 4.790 4.762 0.028 RESID 150 (S): CA 54.647 54.647 56.819 -2.172 RESID 150 (S): CB 63.412 63.412 66.051 -2.639 RESID 150 (S): H 8.709 8.709 8.753 -0.044 RESID 151 (C): N 120.824 120.824 120.869 -0.045 RESID 151 (C): HA 5.141 5.141 4.637 0.504 RESID 151 (C): CA 55.095 55.095 58.292 -3.197 RESID 151 (C): CB 42.021 42.021 27.570 14.451 RESID 151 (C): H 8.473 8.473 8.513 -0.040 RESID 152 (S): N 115.253 115.253 115.415 -0.162 RESID 152 (S): HA 4.834 4.834 4.757 0.077 RESID 152 (S): CA 54.771 54.771 56.977 -2.206 RESID 152 (S): CB 62.761 62.761 65.379 -2.618 RESID 152 (S): H 9.052 9.052 8.943 0.109 RESID 153 (S): N 120.787 120.787 119.975 0.812 RESID 153 (S): HA 4.930 4.930 4.657 0.273 RESID 153 (S): CA 55.479 55.479 58.157 -2.678 RESID 153 (S): CB 61.137 61.137 62.871 -1.734 RESID 153 (S): H 8.783 8.783 8.506 0.277 RESID 154 (S): N 117.808 117.808 115.857 1.951 RESID 154 (S): HA 4.555 4.555 4.682 -0.127 RESID 154 (S): CA 54.084 54.084 57.745 -3.661 RESID 154 (S): CB 60.141 60.141 64.531 -4.390 RESID 154 (S): H 8.300 8.300 7.620 0.680 RESID 155 (C): N 125.978 125.978 124.415 1.563 RESID 155 (C): HA 4.372 4.372 4.380 -0.008 RESID 155 (C): CA 55.638 55.638 59.635 -3.997 RESID 155 (C): CB 37.300 37.300 25.384 11.916 RESID 155 (C): H 8.668 8.668 8.588 0.080 RESID 156 (V): N 129.527 129.527 127.869 1.658 RESID 156 (V): HA 4.165 4.165 4.181 -0.016 RESID 156 (V): CA 58.943 58.943 60.931 -1.988 RESID 156 (V): CB 30.381 30.381 35.984 -5.603 RESID 156 (V): H 8.239 8.239 8.200 0.039 RESID 157 (A): N 130.280 130.280 123.460 6.820 RESID 157 (A): HA 4.142 4.142 4.794 -0.652 RESID 157 (A): CA 49.047 49.047 51.257 -2.210 RESID 157 (A): CB 16.567 16.567 21.030 -4.463 RESID 157 (A): H 8.414 8.414 8.110 0.304 RESID 158 (T): N 115.127 115.127 112.150 2.977 RESID 158 (T): HA 4.214 4.214 4.553 -0.339 RESID 158 (T): CA 59.207 59.207 60.964 -1.756 RESID 158 (T): CB 66.814 66.814 70.525 -3.711 RESID 158 (T): H 8.219 8.219 8.372 -0.153 RESID 159 (D): N 125.274 125.274 125.357 -0.083 RESID 159 (D): HA 4.858 4.858 4.789 0.069 RESID 159 (D): CA 49.315 49.315 52.812 -3.497 RESID 159 (D): CB 38.260 38.260 41.702 -3.442 RESID 159 (D): H 8.548 8.548 8.582 -0.034 RESID 160 (P): HA 4.380 4.380 4.454 -0.074 RESID 160 (P): CA 61.319 61.319 64.071 -2.752 RESID 160 (P): CB 29.002 29.002 31.769 -2.767 RESID 161 (D): N 116.981 116.981 118.122 -1.141 RESID 161 (D): HA 4.709 4.709 4.516 0.193 RESID 161 (D): CA 51.383 51.383 54.698 -3.315 RESID 161 (D): CB 37.609 37.609 40.288 -2.679 RESID 161 (D): H 8.402 8.402 8.174 0.228 RESID 162 (S): N 115.678 115.678 111.923 3.755 RESID 162 (S): HA 4.477 4.477 4.001 0.476 RESID 162 (S): CA 55.371 55.371 59.217 -3.846 RESID 162 (S): CB 60.763 60.763 62.355 -1.591 RESID 162 (S): H 7.865 7.865 7.646 0.219 RESID 163 (I): N 122.425 122.425 119.284 3.141 RESID 163 (I): HA 4.190 4.190 4.045 0.145 RESID 163 (I): CA 58.539 58.539 62.339 -3.800 RESID 163 (I): CB 35.563 35.563 37.071 -1.508 RESID 163 (I): H 8.098 8.098 8.201 -0.103 RESID 164 (G): N 112.830 112.830 107.439 5.391 RESID 164 (G): CA 42.342 42.342 45.305 -2.963 RESID 164 (G): H 8.564 8.564 7.707 0.857 RESID 165 (A): N 123.606 123.606 124.744 -1.138 RESID 165 (A): HA 4.318 4.318 3.687 0.631 RESID 165 (A): CA 49.188 49.188 52.223 -3.035 RESID 165 (A): CB 16.158 16.158 18.586 -2.428 RESID 165 (A): H 7.901 7.901 8.349 -0.448 RESID 166 (A): N 122.736 122.736 127.465 -4.729 RESID 166 (A): HA 4.232 4.232 4.206 0.026 RESID 166 (A): CA 49.778 49.778 51.360 -1.582 RESID 166 (A): CB 16.171 16.171 17.804 -1.633 RESID 166 (A): H 8.243 8.243 8.122 0.121 RESID 167 (H): N 114.237 114.237 118.304 -4.067 RESID 167 (H): HA 4.987 4.987 4.778 0.209 RESID 167 (H): CA 51.148 51.148 53.553 -2.405 RESID 167 (H): CB 27.221 27.221 31.197 -3.976 RESID 167 (H): H 7.931 7.931 7.530 0.401 RESID 168 (L): N 123.034 123.034 122.903 0.131 RESID 168 (L): HA 4.480 4.480 4.471 0.009 RESID 168 (L): CA 52.044 52.044 54.809 -2.765 RESID 168 (L): CB 40.719 40.719 39.999 0.720 RESID 168 (L): H 8.371 8.371 8.253 0.118 RESID 169 (I): N 121.493 121.493 125.092 -3.599 RESID 169 (I): HA 4.907 4.907 4.641 0.266 RESID 169 (I): CA 56.856 56.856 60.928 -4.072 RESID 169 (I): CB 37.464 37.464 37.898 -0.434 RESID 169 (I): H 8.097 8.097 7.969 0.128 RESID 170 (F): N 125.500 125.500 128.473 -2.973 RESID 170 (F): HA 4.930 4.930 4.725 0.205 RESID 170 (F): CA 52.803 52.803 57.102 -4.300 RESID 170 (F): CB 38.773 38.773 39.847 -1.074 RESID 170 (F): H 9.246 9.246 8.834 0.412 RESID 171 (C): N 118.630 118.630 118.984 -0.354 RESID 171 (C): HA 5.361 5.361 5.413 -0.052 RESID 171 (C): CA 49.869 49.869 55.717 -5.848 RESID 171 (C): CB 42.371 42.371 29.736 12.635 RESID 171 (C): H 8.577 8.577 8.452 0.125 RESID 172 (C): N 118.255 118.255 115.886 2.369 RESID 172 (C): HA 4.459 4.459 4.660 -0.201 RESID 172 (C): CA 51.892 51.892 57.504 -5.612 RESID 172 (C): CB 41.131 41.131 29.090 12.041 RESID 172 (C): H 8.679 8.679 8.369 0.310 RESID 173 (F): N 119.428 119.428 118.270 1.158 RESID 173 (F): HA 5.148 5.148 5.106 0.042 RESID 173 (F): CA 55.243 55.243 57.705 -2.462 RESID 173 (F): CB 37.440 37.440 40.023 -2.583 RESID 173 (F): H 8.810 8.810 8.546 0.265 RESID 174 (R): N 119.247 119.247 120.565 -1.318 RESID 174 (R): HA 4.774 4.774 4.576 0.198 RESID 174 (R): CA 51.136 51.136 54.884 -3.748 RESID 174 (R): CB 31.229 31.229 33.304 -2.075 RESID 174 (R): H 7.450 7.450 7.836 -0.386 RESID 175 (D): N 119.844 119.844 123.730 -3.886 RESID 175 (D): HA 4.846 4.846 4.762 0.084 RESID 175 (D): CA 52.514 52.514 55.249 -2.735 RESID 175 (D): CB 38.535 38.535 40.623 -2.088 RESID 175 (D): H 8.290 8.290 8.634 -0.344 RESID 176 (L): N 114.448 114.448 118.280 -3.832 RESID 176 (L): HA 3.344 3.344 3.722 -0.378 RESID 176 (L): CA 52.139 52.139 55.120 -2.981 RESID 176 (L): CB 33.886 33.886 38.838 -4.952 RESID 176 (L): H 9.298 9.298 8.717 0.581 RESID 177 (C): N 112.101 112.101 115.627 -3.526 RESID 177 (C): HA 4.547 4.547 4.217 0.330 RESID 177 (C): CA 53.532 53.532 60.219 -6.687 RESID 177 (C): CB 41.582 41.582 27.011 14.571 RESID 177 (C): H 7.834 7.834 8.193 -0.359 RESID 178 (N): N 122.157 122.157 116.252 5.905 RESID 178 (N): HA 4.778 4.778 4.702 0.076 RESID 178 (N): CA 49.564 49.564 52.860 -3.296 RESID 178 (N): CB 33.138 33.138 39.765 -6.627 RESID 178 (N): H 9.014 9.014 7.939 1.075 RESID 179 (S): N 109.444 109.444 115.524 -6.080 RESID 179 (S): HA 3.945 3.945 4.640 -0.695 RESID 179 (S): CA 55.092 55.092 58.757 -3.665 RESID 179 (S): CB 59.118 59.118 63.519 -4.401 RESID 179 (S): H 7.482 7.482 8.474 -0.992 RESID 180 (E): N 120.035 120.035 123.685 -3.650 RESID 180 (E): HA 4.359 4.359 4.550 -0.191 RESID 180 (E): CA 52.226 52.226 55.753 -3.527 RESID 180 (E): CB 28.439 28.439 32.138 -3.699 RESID 180 (E): H 7.936 7.936 8.152 -0.216 N HA C CA CB H RESID 102 (K): -5.558 -0.038 ----- -3.665 -2.957 -0.724 RESID 103 (C): -3.777 0.238 ----- -9.082 8.048 -0.076 RESID 104 (Y): -1.097 0.496 ----- -2.186 -1.728 -0.682 RESID 105 (T): -3.186 -0.069 ----- -3.963 -0.075 1.254 RESID 106 (C): -15.077 -0.009 ----- -2.674 13.886 0.073 RESID 107 (K): -1.390 0.168 ----- -4.100 -2.224 0.135 RESID 108 (E): 2.916 -0.002 ----- -3.959 -5.594 -0.761 RESID 109 (P): ----- 0.152 ----- -4.443 -2.357 ----- RESID 110 (M): 3.488 0.297 ----- -4.992 -0.437 0.682 RESID 111 (T): -9.475 0.435 ----- -4.441 -2.712 0.437 RESID 112 (S): -4.437 -0.469 ----- -2.023 -3.973 0.277 RESID 113 (A): -5.198 -0.162 ----- -2.980 -3.712 0.440 RESID 114 (S): -0.527 0.049 ----- -1.546 -3.410 -0.375 RESID 115 (C): -1.458 0.655 ----- -5.602 16.558 -1.272 RESID 116 (R): -4.855 -0.076 ----- -3.523 -3.126 0.044 RESID 117 (T): 3.118 -0.325 ----- 0.700 -6.052 -0.013 RESID 118 (I): 3.371 0.180 ----- -1.795 -2.821 0.279 RESID 119 (T): 3.287 -0.162 ----- -2.350 -4.074 0.187 RESID 120 (R): 1.020 -0.375 ----- -2.785 -3.634 0.027 RESID 121 (C): 2.273 0.326 ----- -9.609 5.454 0.028 RESID 122 (K): -0.138 -0.009 ----- -1.325 -4.120 0.195 RESID 123 (P): ----- -0.273 ----- -1.578 -3.455 ----- RESID 124 (E): -5.671 -0.029 ----- -3.009 -3.649 0.419 RESID 125 (D): 2.889 -0.321 ----- -1.695 -5.058 -0.023 RESID 126 (T): 1.096 -0.047 ----- -3.404 -2.030 0.172 RESID 127 (A): 0.607 0.131 ----- -2.885 -0.442 0.787 RESID 128 (C): -3.325 0.566 ----- -9.117 3.548 0.490 RESID 129 (M): 6.088 0.454 ----- -3.019 -2.353 0.142 RESID 130 (T): 3.346 0.220 ----- -2.097 -2.863 0.348 RESID 131 (T): 0.405 0.503 ----- -4.362 -2.871 0.735 RESID 132 (L): -0.371 0.017 ----- -1.907 -4.515 0.875 RESID 133 (V): 4.874 -0.372 ----- -1.345 -3.752 0.395 RESID 134 (T): -5.096 -0.151 ----- -2.748 -3.920 0.002 RESID 135 (V): -2.328 0.048 ----- -3.990 -2.622 -0.477 RESID 136 (E): 2.551 -0.255 ----- -1.632 -5.091 0.489 RESID 137 (A): 2.811 -0.093 ----- -2.286 -1.968 0.018 RESID 138 (E): -0.828 0.260 ----- -3.784 -2.478 0.164 RESID 139 (Y): 4.542 -0.239 ----- -4.603 -1.579 -0.300 RESID 140 (P): ----- -1.330 ----- -2.143 -2.507 ----- RESID 141 (F): 5.255 0.704 ----- -4.937 -3.957 -0.157 RESID 142 (N): 1.955 0.081 ----- -2.860 -3.191 0.538 RESID 143 (Q): 1.023 0.306 ----- -6.474 -3.144 -0.460 RESID 144 (S): 10.137 0.073 ----- -3.325 -2.622 0.189 RESID 145 (P): ----- 0.074 ----- -3.240 -0.903 ----- RESID 146 (V): -0.249 0.088 ----- -3.381 -2.317 0.100 RESID 147 (V): 0.994 0.822 ----- -3.902 -0.835 1.666 RESID 148 (T): -8.576 0.256 ----- -2.699 -2.329 0.375 RESID 149 (R): -8.265 0.511 ----- -3.832 1.594 -0.741 RESID 150 (S): -5.509 0.028 ----- -2.172 -2.639 -0.044 RESID 151 (C): -0.045 0.504 ----- -3.197 14.451 -0.040 RESID 152 (S): -0.162 0.077 ----- -2.206 -2.618 0.109 RESID 153 (S): 0.812 0.273 ----- -2.678 -1.734 0.277 RESID 154 (S): 1.951 -0.127 ----- -3.661 -4.390 0.680 RESID 155 (C): 1.563 -0.008 ----- -3.997 11.916 0.080 RESID 156 (V): 1.658 -0.016 ----- -1.988 -5.603 0.039 RESID 157 (A): 6.820 -0.652 ----- -2.210 -4.463 0.304 RESID 158 (T): 2.977 -0.339 ----- -1.756 -3.711 -0.153 RESID 159 (D): -0.083 0.069 ----- -3.497 -3.442 -0.034 RESID 160 (P): ----- -0.074 ----- -2.752 -2.767 ----- RESID 161 (D): -1.141 0.193 ----- -3.315 -2.679 0.228 RESID 162 (S): 3.755 0.476 ----- -3.846 -1.591 0.219 RESID 163 (I): 3.141 0.145 ----- -3.800 -1.508 -0.103 RESID 164 (G): 5.391 ----- ----- -2.963 ----- 0.857 RESID 165 (A): -1.138 0.631 ----- -3.035 -2.428 -0.448 RESID 166 (A): -4.729 0.026 ----- -1.582 -1.633 0.121 RESID 167 (H): -4.067 0.209 ----- -2.405 -3.976 0.401 RESID 168 (L): 0.131 0.009 ----- -2.765 0.720 0.118 RESID 169 (I): -3.599 0.266 ----- -4.072 -0.434 0.128 RESID 170 (F): -2.973 0.205 ----- -4.300 -1.074 0.412 RESID 171 (C): -0.354 -0.052 ----- -5.848 12.635 0.125 RESID 172 (C): 2.369 -0.201 ----- -5.612 12.041 0.310 RESID 173 (F): 1.158 0.042 ----- -2.462 -2.583 0.265 RESID 174 (R): -1.318 0.198 ----- -3.748 -2.075 -0.386 RESID 175 (D): -3.886 0.084 ----- -2.735 -2.088 -0.344 RESID 176 (L): -3.832 -0.378 ----- -2.981 -4.952 0.581 RESID 177 (C): -3.526 0.330 ----- -6.687 14.571 -0.359 RESID 178 (N): 5.905 0.076 ----- -3.296 -6.627 1.075 RESID 179 (S): -6.080 -0.695 ----- -3.665 -4.401 -0.992 RESID 180 (E): -3.650 -0.191 ----- -3.527 -3.699 -0.216 DATA CS_STAT_INFO N RMS: 4.206 ppm Count: 75 Average Difference: 0.404 +/- 4.215 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 81 Average Difference: -0.056 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.793 ppm Count: 80 Average Difference: 3.402 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 5.226 ppm Count: 79 Average Difference: 1.034 +/- 5.155 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 75 Average Difference: -0.121 +/- 0.485 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.211 3.651 RESID 101 (L): HA 4.634 4.634 4.644 -0.010 RESID 101 (L): CA 51.876 51.876 54.625 -2.749 RESID 101 (L): CB 42.021 42.021 42.275 -0.254 RESID 101 (L): H 8.754 8.754 8.807 -0.053 RESID 102 (K): N 121.006 121.006 126.143 -5.137 RESID 102 (K): HA 5.261 5.261 5.148 0.113 RESID 102 (K): CA 51.592 51.592 55.272 -3.680 RESID 102 (K): CB 32.019 32.019 35.576 -3.557 RESID 102 (K): H 7.879 7.879 8.129 -0.250 RESID 103 (C): N 117.708 117.708 120.942 -3.234 RESID 103 (C): HA 4.946 4.946 4.709 0.237 RESID 103 (C): CA 48.998 48.998 58.443 -9.445 RESID 103 (C): CB 38.912 38.912 30.759 8.153 RESID 103 (C): H 8.427 8.427 8.672 -0.245 RESID 104 (Y): N 121.098 121.098 124.119 -3.021 RESID 104 (Y): HA 5.136 5.136 4.612 0.524 RESID 104 (Y): CA 55.542 55.542 58.192 -2.650 RESID 104 (Y): CB 34.783 34.783 36.778 -1.995 RESID 104 (Y): H 8.442 8.442 8.771 -0.329 RESID 105 (T): N 110.634 110.634 114.762 -4.128 RESID 105 (T): HA 4.624 4.624 4.652 -0.028 RESID 105 (T): CA 57.375 57.375 59.668 -2.293 RESID 105 (T): CB 70.082 70.082 71.151 -1.069 RESID 105 (T): H 9.312 9.312 8.354 0.958 RESID 106 (C): N 109.134 109.134 122.730 -13.596 RESID 106 (C): HA 4.842 4.842 4.796 0.046 RESID 106 (C): CA 54.234 54.234 56.447 -2.213 RESID 106 (C): CB 43.098 43.098 29.299 13.799 RESID 106 (C): H 8.260 8.260 8.680 -0.420 RESID 107 (K): N 120.821 120.821 121.529 -0.708 RESID 107 (K): HA 4.368 4.368 4.253 0.115 RESID 107 (K): CA 54.209 54.209 57.550 -3.341 RESID 107 (K): CB 30.567 30.567 32.272 -1.705 RESID 107 (K): H 8.624 8.624 8.692 -0.068 RESID 108 (E): N 118.533 118.533 119.881 -1.348 RESID 108 (E): HA 4.728 4.728 4.703 0.025 RESID 108 (E): CA 49.712 49.712 53.646 -3.934 RESID 108 (E): CB 27.002 27.002 30.697 -3.695 RESID 108 (E): H 7.627 7.627 8.157 -0.530 RESID 109 (P): HA 4.557 4.557 4.522 0.035 RESID 109 (P): CA 59.633 59.633 63.439 -3.806 RESID 109 (P): CB 28.572 28.572 30.882 -2.310 RESID 110 (M): N 122.942 122.942 119.368 3.574 RESID 110 (M): HA 4.827 4.827 4.623 0.204 RESID 110 (M): CA 51.502 51.502 55.429 -3.927 RESID 110 (M): CB 34.636 34.636 34.658 -0.022 RESID 110 (M): H 9.017 9.017 8.415 0.602 RESID 111 (T): N 110.520 110.520 116.017 -5.497 RESID 111 (T): HA 4.540 4.540 4.190 0.350 RESID 111 (T): CA 59.003 59.003 63.053 -4.050 RESID 111 (T): CB 66.636 66.636 69.231 -2.595 RESID 111 (T): H 8.300 8.300 7.788 0.512 RESID 112 (S): N 115.512 115.512 119.452 -3.940 RESID 112 (S): HA 3.884 3.884 4.248 -0.364 RESID 112 (S): CA 57.909 57.909 59.693 -1.784 RESID 112 (S): CB 59.416 59.416 63.181 -3.765 RESID 112 (S): H 8.800 8.800 8.408 0.392 RESID 113 (A): N 118.939 118.939 120.733 -1.794 RESID 113 (A): HA 4.011 4.011 4.365 -0.354 RESID 113 (A): CA 51.061 51.061 51.447 -0.386 RESID 113 (A): CB 15.544 15.544 21.418 -5.874 RESID 113 (A): H 8.331 8.331 7.379 0.952 RESID 114 (S): N 110.843 110.843 114.690 -3.847 RESID 114 (S): HA 4.515 4.515 4.016 0.499 RESID 114 (S): CA 55.891 55.891 59.011 -3.120 RESID 114 (S): CB 61.376 61.376 62.869 -1.493 RESID 114 (S): H 7.561 7.561 8.888 -1.327 RESID 115 (C): N 124.537 124.537 122.836 1.701 RESID 115 (C): HA 5.081 5.081 4.633 0.448 RESID 115 (C): CA 53.227 53.227 58.464 -5.237 RESID 115 (C): CB 41.064 41.064 25.898 15.166 RESID 115 (C): H 7.576 7.576 8.710 -1.134 RESID 116 (R): N 121.872 121.872 121.554 0.318 RESID 116 (R): HA 4.495 4.495 4.786 -0.291 RESID 116 (R): CA 51.903 51.903 55.555 -3.652 RESID 116 (R): CB 28.608 28.608 31.657 -3.049 RESID 116 (R): H 7.869 7.869 7.912 -0.043 RESID 117 (T): N 119.541 119.541 117.054 2.487 RESID 117 (T): HA 4.311 4.311 4.650 -0.339 RESID 117 (T): CA 61.472 61.472 60.755 0.717 RESID 117 (T): CB 65.543 65.543 71.739 -6.196 RESID 117 (T): H 8.309 8.309 8.225 0.084 RESID 118 (I): N 129.953 129.953 124.345 5.608 RESID 118 (I): HA 3.924 3.924 3.873 0.051 RESID 118 (I): CA 60.351 60.351 62.502 -2.151 RESID 118 (I): CB 34.735 34.735 36.834 -2.099 RESID 118 (I): H 8.949 8.949 8.696 0.253 RESID 119 (T): N 126.753 126.753 123.939 2.814 RESID 119 (T): HA 4.475 4.475 4.647 -0.172 RESID 119 (T): CA 58.200 58.200 60.727 -2.527 RESID 119 (T): CB 67.794 67.794 71.741 -3.947 RESID 119 (T): H 8.711 8.711 8.243 0.468 RESID 120 (R): N 126.298 126.298 125.010 1.288 RESID 120 (R): HA 4.293 4.293 4.521 -0.228 RESID 120 (R): CA 53.380 53.380 55.694 -2.314 RESID 120 (R): CB 26.640 26.640 30.224 -3.584 RESID 120 (R): H 8.549 8.549 8.478 0.071 RESID 121 (C): N 125.959 125.959 123.667 2.292 RESID 121 (C): HA 4.774 4.774 4.380 0.394 RESID 121 (C): CA 48.887 48.887 58.810 -9.923 RESID 121 (C): CB 33.669 33.669 28.156 5.513 RESID 121 (C): H 8.747 8.747 8.520 0.227 RESID 122 (K): N 119.892 119.892 120.264 -0.372 RESID 122 (K): HA 4.489 4.489 4.496 -0.007 RESID 122 (K): CA 52.781 52.781 54.123 -1.343 RESID 122 (K): CB 27.458 27.458 31.745 -4.287 RESID 122 (K): H 8.576 8.576 8.398 0.178 RESID 123 (P): HA 4.249 4.249 4.422 -0.173 RESID 123 (P): CA 63.009 63.009 64.574 -1.565 RESID 123 (P): CB 28.688 28.688 32.047 -3.359 RESID 124 (E): N 112.877 112.877 117.876 -4.999 RESID 124 (E): HA 4.222 4.222 4.236 -0.014 RESID 124 (E): CA 54.020 54.020 56.653 -2.633 RESID 124 (E): CB 25.773 25.773 29.667 -3.894 RESID 124 (E): H 8.892 8.892 8.369 0.523 RESID 125 (D): N 120.983 120.983 119.053 1.930 RESID 125 (D): HA 4.514 4.514 4.747 -0.233 RESID 125 (D): CA 53.162 53.162 54.880 -1.718 RESID 125 (D): CB 37.075 37.075 41.992 -4.918 RESID 125 (D): H 7.675 7.675 7.386 0.289 RESID 126 (T): N 110.714 110.714 110.470 0.244 RESID 126 (T): HA 4.445 4.445 4.472 -0.027 RESID 126 (T): CA 57.795 57.795 61.172 -3.377 RESID 126 (T): CB 68.080 68.080 70.104 -2.024 RESID 126 (T): H 8.139 8.139 7.939 0.200 RESID 127 (A): N 123.060 123.060 121.432 1.628 RESID 127 (A): HA 4.969 4.969 4.584 0.385 RESID 127 (A): CA 47.826 47.826 50.589 -2.763 RESID 127 (A): CB 21.011 21.011 21.057 -0.046 RESID 127 (A): H 8.408 8.408 7.585 0.823 RESID 128 (C): N 115.816 115.816 118.895 -3.079 RESID 128 (C): HA 5.405 5.405 4.660 0.745 RESID 128 (C): CA 49.138 49.138 58.709 -9.571 RESID 128 (C): CB 33.728 33.728 29.725 4.003 RESID 128 (C): H 8.764 8.764 8.339 0.425 RESID 129 (M): N 126.078 126.078 120.382 5.696 RESID 129 (M): HA 5.485 5.485 4.785 0.700 RESID 129 (M): CA 51.630 51.630 54.841 -3.211 RESID 129 (M): CB 35.308 35.308 37.427 -2.119 RESID 129 (M): H 9.366 9.366 8.991 0.375 RESID 130 (T): N 123.706 123.706 122.948 0.758 RESID 130 (T): HA 5.177 5.177 4.732 0.445 RESID 130 (T): CA 59.260 59.260 61.687 -2.427 RESID 130 (T): CB 68.549 68.549 70.870 -2.321 RESID 130 (T): H 8.903 8.903 8.599 0.304 RESID 131 (T): N 123.644 123.644 123.597 0.047 RESID 131 (T): HA 5.110 5.110 4.844 0.266 RESID 131 (T): CA 58.370 58.370 62.046 -3.676 RESID 131 (T): CB 66.519 66.519 69.273 -2.754 RESID 131 (T): H 9.284 9.284 8.595 0.689 RESID 132 (L): N 128.357 128.357 129.951 -1.594 RESID 132 (L): HA 4.783 4.783 4.776 0.007 RESID 132 (L): CA 51.904 51.904 53.782 -1.878 RESID 132 (L): CB 40.772 40.772 45.211 -4.439 RESID 132 (L): H 9.113 9.113 8.831 0.282 RESID 133 (V): N 126.345 126.345 121.434 4.911 RESID 133 (V): HA 4.117 4.117 4.665 -0.548 RESID 133 (V): CA 59.945 59.945 61.150 -1.205 RESID 133 (V): CB 29.536 29.536 34.798 -5.262 RESID 133 (V): H 8.634 8.634 8.329 0.305 RESID 134 (T): N 116.526 116.526 118.950 -2.424 RESID 134 (T): HA 4.470 4.470 4.316 0.154 RESID 134 (T): CA 58.365 58.365 62.579 -4.214 RESID 134 (T): CB 66.576 66.576 68.875 -2.299 RESID 134 (T): H 7.962 7.962 8.085 -0.123 RESID 135 (V): N 121.426 121.426 125.379 -3.953 RESID 135 (V): HA 4.285 4.285 4.263 0.022 RESID 135 (V): CA 58.622 58.622 61.221 -2.599 RESID 135 (V): CB 30.236 30.236 33.172 -2.936 RESID 135 (V): H 8.161 8.161 8.326 -0.166 RESID 136 (E): N 123.625 123.625 122.406 1.219 RESID 136 (E): HA 4.347 4.347 4.199 0.148 RESID 136 (E): CA 53.312 53.312 56.892 -3.580 RESID 136 (E): CB 26.839 26.839 30.250 -3.411 RESID 136 (E): H 8.417 8.417 8.516 -0.099 RESID 137 (A): N 125.048 125.048 123.724 1.324 RESID 137 (A): HA 4.443 4.443 4.453 -0.010 RESID 137 (A): CA 49.144 49.144 51.780 -2.636 RESID 137 (A): CB 16.981 16.981 18.958 -1.977 RESID 137 (A): H 8.310 8.310 8.386 -0.076 RESID 138 (E): N 118.662 118.662 119.134 -0.472 RESID 138 (E): HA 4.449 4.449 4.223 0.226 RESID 138 (E): CA 52.265 52.265 56.197 -3.932 RESID 138 (E): CB 28.150 28.150 29.897 -1.747 RESID 138 (E): H 8.108 8.108 7.948 0.160 RESID 139 (Y): N 123.909 123.909 119.694 4.215 RESID 139 (Y): HA 4.102 4.102 4.922 -0.820 RESID 139 (Y): CA 53.598 53.598 55.281 -1.683 RESID 139 (Y): CB 36.271 36.271 37.901 -1.630 RESID 139 (Y): H 8.372 8.372 8.352 0.020 RESID 140 (P): HA 3.394 3.394 4.677 -1.283 RESID 140 (P): CA 60.263 60.263 62.959 -2.696 RESID 140 (P): CB 29.852 29.852 32.294 -2.442 RESID 141 (F): N 123.353 123.353 121.828 1.525 RESID 141 (F): HA 4.536 4.536 4.759 -0.223 RESID 141 (F): CA 55.133 55.133 57.086 -1.953 RESID 141 (F): CB 35.108 35.108 41.048 -5.940 RESID 141 (F): H 8.304 8.304 8.534 -0.230 RESID 142 (N): N 118.075 118.075 121.392 -3.317 RESID 142 (N): HA 4.660 4.660 4.630 0.030 RESID 142 (N): CA 50.245 50.245 51.907 -1.662 RESID 142 (N): CB 35.363 35.363 40.368 -5.005 RESID 142 (N): H 8.285 8.285 7.506 0.779 RESID 143 (Q): N 119.628 119.628 118.308 1.320 RESID 143 (Q): HA 4.380 4.380 4.240 0.140 RESID 143 (Q): CA 52.792 52.792 56.170 -3.378 RESID 143 (Q): CB 26.579 26.579 29.370 -2.791 RESID 143 (Q): H 8.156 8.156 8.587 -0.431 RESID 144 (S): N 117.221 117.221 114.278 2.943 RESID 144 (S): HA 4.830 4.830 4.821 0.009 RESID 144 (S): CA 53.218 53.218 55.516 -2.297 RESID 144 (S): CB 60.633 60.633 64.659 -4.026 RESID 144 (S): H 8.248 8.248 7.664 0.584 RESID 145 (P): HA 4.476 4.476 4.454 0.022 RESID 145 (P): CA 60.083 60.083 62.946 -2.863 RESID 145 (P): CB 29.352 29.352 32.130 -2.778 RESID 146 (V): N 120.050 120.050 123.087 -3.037 RESID 146 (V): HA 4.305 4.305 4.229 0.076 RESID 146 (V): CA 58.265 58.265 61.581 -3.316 RESID 146 (V): CB 30.081 30.081 32.859 -2.778 RESID 146 (V): H 8.218 8.218 8.215 0.003 RESID 147 (V): N 117.271 117.271 120.423 -3.152 RESID 147 (V): HA 5.691 5.691 4.693 0.998 RESID 147 (V): CA 55.388 55.388 59.997 -4.609 RESID 147 (V): CB 32.761 32.761 35.071 -2.310 RESID 147 (V): H 9.077 9.077 7.942 1.135 RESID 148 (T): N 107.103 107.103 115.449 -8.346 RESID 148 (T): HA 4.906 4.906 4.699 0.207 RESID 148 (T): CA 58.020 58.020 60.889 -2.869 RESID 148 (T): CB 67.765 67.765 69.585 -1.820 RESID 148 (T): H 8.442 8.442 8.223 0.219 RESID 149 (R): N 120.370 120.370 129.509 -9.139 RESID 149 (R): HA 5.631 5.631 4.769 0.862 RESID 149 (R): CA 51.979 51.979 56.150 -4.171 RESID 149 (R): CB 33.261 33.261 32.007 1.254 RESID 149 (R): H 7.623 7.623 8.671 -1.048 RESID 150 (S): N 113.789 113.789 118.305 -4.516 RESID 150 (S): HA 4.790 4.790 4.802 -0.012 RESID 150 (S): CA 54.647 54.647 56.484 -1.837 RESID 150 (S): CB 63.412 63.412 66.455 -3.043 RESID 150 (S): H 8.709 8.709 8.784 -0.075 RESID 151 (C): N 120.824 120.824 121.566 -0.742 RESID 151 (C): HA 5.141 5.141 4.476 0.665 RESID 151 (C): CA 55.095 55.095 59.942 -4.847 RESID 151 (C): CB 42.021 42.021 27.311 14.710 RESID 151 (C): H 8.473 8.473 8.804 -0.331 RESID 152 (S): N 115.253 115.253 116.396 -1.143 RESID 152 (S): HA 4.834 4.834 4.791 0.043 RESID 152 (S): CA 54.771 54.771 56.492 -1.722 RESID 152 (S): CB 62.761 62.761 64.894 -2.133 RESID 152 (S): H 9.052 9.052 8.813 0.239 RESID 153 (S): N 120.787 120.787 116.841 3.946 RESID 153 (S): HA 4.930 4.930 4.668 0.262 RESID 153 (S): CA 55.479 55.479 57.982 -2.503 RESID 153 (S): CB 61.137 61.137 63.366 -2.229 RESID 153 (S): H 8.783 8.783 8.745 0.038 RESID 154 (S): N 117.808 117.808 116.366 1.442 RESID 154 (S): HA 4.555 4.555 4.691 -0.136 RESID 154 (S): CA 54.084 54.084 57.574 -3.490 RESID 154 (S): CB 60.141 60.141 64.020 -3.880 RESID 154 (S): H 8.300 8.300 7.649 0.651 RESID 155 (C): N 125.978 125.978 124.611 1.367 RESID 155 (C): HA 4.372 4.372 4.506 -0.134 RESID 155 (C): CA 55.638 55.638 59.697 -4.059 RESID 155 (C): CB 37.300 37.300 25.945 11.355 RESID 155 (C): H 8.668 8.668 8.624 0.044 RESID 156 (V): N 129.527 129.527 125.222 4.305 RESID 156 (V): HA 4.165 4.165 4.652 -0.487 RESID 156 (V): CA 58.943 58.943 60.022 -1.079 RESID 156 (V): CB 30.381 30.381 34.750 -4.369 RESID 156 (V): H 8.239 8.239 8.107 0.132 RESID 157 (A): N 130.280 130.280 122.165 8.115 RESID 157 (A): HA 4.142 4.142 4.720 -0.578 RESID 157 (A): CA 49.047 49.047 51.420 -2.373 RESID 157 (A): CB 16.567 16.567 20.873 -4.306 RESID 157 (A): H 8.414 8.414 8.149 0.265 RESID 158 (T): N 115.127 115.127 113.295 1.832 RESID 158 (T): HA 4.214 4.214 4.303 -0.089 RESID 158 (T): CA 59.207 59.207 61.434 -2.228 RESID 158 (T): CB 66.814 66.814 69.439 -2.625 RESID 158 (T): H 8.219 8.219 8.114 0.105 RESID 159 (D): N 125.274 125.274 121.415 3.859 RESID 159 (D): HA 4.858 4.858 4.843 0.015 RESID 159 (D): CA 49.315 49.315 52.999 -3.684 RESID 159 (D): CB 38.260 38.260 42.047 -3.787 RESID 159 (D): H 8.548 8.548 8.505 0.043 RESID 160 (P): HA 4.380 4.380 4.421 -0.041 RESID 160 (P): CA 61.319 61.319 63.871 -2.552 RESID 160 (P): CB 29.002 29.002 31.675 -2.673 RESID 161 (D): N 116.981 116.981 119.327 -2.346 RESID 161 (D): HA 4.709 4.709 4.408 0.301 RESID 161 (D): CA 51.383 51.383 54.842 -3.459 RESID 161 (D): CB 37.609 37.609 40.682 -3.073 RESID 161 (D): H 8.402 8.402 7.962 0.440 RESID 162 (S): N 115.678 115.678 114.580 1.098 RESID 162 (S): HA 4.477 4.477 4.060 0.417 RESID 162 (S): CA 55.371 55.371 59.609 -4.238 RESID 162 (S): CB 60.763 60.763 62.177 -1.414 RESID 162 (S): H 7.865 7.865 7.927 -0.062 RESID 163 (I): N 122.425 122.425 120.798 1.627 RESID 163 (I): HA 4.190 4.190 4.271 -0.081 RESID 163 (I): CA 58.539 58.539 61.234 -2.695 RESID 163 (I): CB 35.563 35.563 39.965 -4.402 RESID 163 (I): H 8.098 8.098 7.723 0.375 RESID 164 (G): N 112.830 112.830 115.544 -2.714 RESID 164 (G): CA 42.342 42.342 44.416 -2.074 RESID 164 (G): H 8.564 8.564 8.486 0.078 RESID 165 (A): N 123.606 123.606 122.640 0.966 RESID 165 (A): HA 4.318 4.318 3.747 0.571 RESID 165 (A): CA 49.188 49.188 52.392 -3.204 RESID 165 (A): CB 16.158 16.158 18.293 -2.135 RESID 165 (A): H 7.901 7.901 8.269 -0.368 RESID 166 (A): N 122.736 122.736 121.789 0.947 RESID 166 (A): HA 4.232 4.232 4.216 0.016 RESID 166 (A): CA 49.778 49.778 51.348 -1.570 RESID 166 (A): CB 16.171 16.171 18.056 -1.885 RESID 166 (A): H 8.243 8.243 7.878 0.365 RESID 167 (H): N 114.237 114.237 119.415 -5.178 RESID 167 (H): HA 4.987 4.987 4.431 0.556 RESID 167 (H): CA 51.148 51.148 54.948 -3.800 RESID 167 (H): CB 27.221 27.221 29.839 -2.618 RESID 167 (H): H 7.931 7.931 7.365 0.566 RESID 168 (L): N 123.034 123.034 125.678 -2.644 RESID 168 (L): HA 4.480 4.480 4.333 0.147 RESID 168 (L): CA 52.044 52.044 54.898 -2.854 RESID 168 (L): CB 40.719 40.719 40.538 0.181 RESID 168 (L): H 8.371 8.371 8.274 0.097 RESID 169 (I): N 121.493 121.493 125.522 -4.029 RESID 169 (I): HA 4.907 4.907 4.692 0.215 RESID 169 (I): CA 56.856 56.856 60.294 -3.438 RESID 169 (I): CB 37.464 37.464 37.782 -0.318 RESID 169 (I): H 8.097 8.097 7.920 0.177 RESID 170 (F): N 125.500 125.500 127.675 -2.175 RESID 170 (F): HA 4.930 4.930 4.699 0.231 RESID 170 (F): CA 52.803 52.803 57.925 -5.122 RESID 170 (F): CB 38.773 38.773 39.540 -0.767 RESID 170 (F): H 9.246 9.246 8.668 0.578 RESID 171 (C): N 118.630 118.630 120.428 -1.798 RESID 171 (C): HA 5.361 5.361 5.456 -0.095 RESID 171 (C): CA 49.869 49.869 55.495 -5.625 RESID 171 (C): CB 42.371 42.371 30.111 12.260 RESID 171 (C): H 8.577 8.577 8.300 0.277 RESID 172 (C): N 118.255 118.255 117.836 0.419 RESID 172 (C): HA 4.459 4.459 4.880 -0.421 RESID 172 (C): CA 51.892 51.892 57.521 -5.629 RESID 172 (C): CB 41.131 41.131 29.419 11.712 RESID 172 (C): H 8.679 8.679 8.188 0.491 RESID 173 (F): N 119.428 119.428 118.686 0.742 RESID 173 (F): HA 5.148 5.148 4.896 0.252 RESID 173 (F): CA 55.243 55.243 57.686 -2.443 RESID 173 (F): CB 37.440 37.440 40.249 -2.809 RESID 173 (F): H 8.810 8.810 8.581 0.229 RESID 174 (R): N 119.247 119.247 120.700 -1.453 RESID 174 (R): HA 4.774 4.774 4.640 0.134 RESID 174 (R): CA 51.136 51.136 54.556 -3.420 RESID 174 (R): CB 31.229 31.229 33.508 -2.279 RESID 174 (R): H 7.450 7.450 7.503 -0.053 RESID 175 (D): N 119.844 119.844 123.905 -4.061 RESID 175 (D): HA 4.846 4.846 4.825 0.021 RESID 175 (D): CA 52.514 52.514 55.150 -2.636 RESID 175 (D): CB 38.535 38.535 40.557 -2.022 RESID 175 (D): H 8.290 8.290 8.653 -0.363 RESID 176 (L): N 114.448 114.448 119.686 -5.238 RESID 176 (L): HA 3.344 3.344 3.570 -0.226 RESID 176 (L): CA 52.139 52.139 55.271 -3.132 RESID 176 (L): CB 33.886 33.886 38.739 -4.853 RESID 176 (L): H 9.298 9.298 8.708 0.590 RESID 177 (C): N 112.101 112.101 115.503 -3.402 RESID 177 (C): HA 4.547 4.547 4.188 0.359 RESID 177 (C): CA 53.532 53.532 60.160 -6.628 RESID 177 (C): CB 41.582 41.582 27.151 14.431 RESID 177 (C): H 7.834 7.834 8.076 -0.242 RESID 178 (N): N 122.157 122.157 120.048 2.109 RESID 178 (N): HA 4.778 4.778 4.698 0.080 RESID 178 (N): CA 49.564 49.564 53.008 -3.444 RESID 178 (N): CB 33.138 33.138 40.435 -7.297 RESID 178 (N): H 9.014 9.014 8.290 0.724 RESID 179 (S): N 109.444 109.444 114.457 -5.013 RESID 179 (S): HA 3.945 3.945 4.526 -0.581 RESID 179 (S): CA 55.092 55.092 58.360 -3.268 RESID 179 (S): CB 59.118 59.118 64.402 -5.284 RESID 179 (S): H 7.482 7.482 8.193 -0.711 RESID 180 (E): N 120.035 120.035 121.462 -1.427 RESID 180 (E): HA 4.359 4.359 4.363 -0.004 RESID 180 (E): CA 52.226 52.226 56.781 -4.555 RESID 180 (E): CB 28.439 28.439 30.099 -1.660 RESID 180 (E): H 7.936 7.936 8.546 -0.610 N HA C CA CB H RESID 102 (K): -5.137 0.113 ----- -3.680 -3.557 -0.250 RESID 103 (C): -3.234 0.237 ----- -9.445 8.153 -0.245 RESID 104 (Y): -3.021 0.524 ----- -2.650 -1.995 -0.329 RESID 105 (T): -4.128 -0.028 ----- -2.293 -1.069 0.958 RESID 106 (C): -13.596 0.046 ----- -2.213 13.799 -0.420 RESID 107 (K): -0.708 0.115 ----- -3.341 -1.705 -0.068 RESID 108 (E): -1.348 0.025 ----- -3.934 -3.695 -0.530 RESID 109 (P): ----- 0.035 ----- -3.806 -2.310 ----- RESID 110 (M): 3.574 0.204 ----- -3.927 -0.022 0.602 RESID 111 (T): -5.497 0.350 ----- -4.050 -2.595 0.512 RESID 112 (S): -3.940 -0.364 ----- -1.784 -3.765 0.392 RESID 113 (A): -1.794 -0.354 ----- -0.386 -5.874 0.952 RESID 114 (S): -3.847 0.499 ----- -3.120 -1.493 -1.327 RESID 115 (C): 1.701 0.448 ----- -5.237 15.166 -1.134 RESID 116 (R): 0.318 -0.291 ----- -3.652 -3.049 -0.043 RESID 117 (T): 2.487 -0.339 ----- 0.717 -6.196 0.084 RESID 118 (I): 5.608 0.051 ----- -2.151 -2.099 0.253 RESID 119 (T): 2.814 -0.172 ----- -2.527 -3.947 0.468 RESID 120 (R): 1.288 -0.228 ----- -2.314 -3.584 0.071 RESID 121 (C): 2.292 0.394 ----- -9.923 5.513 0.227 RESID 122 (K): -0.372 -0.007 ----- -1.343 -4.287 0.178 RESID 123 (P): ----- -0.173 ----- -1.565 -3.359 ----- RESID 124 (E): -4.999 -0.014 ----- -2.633 -3.894 0.523 RESID 125 (D): 1.930 -0.233 ----- -1.718 -4.918 0.289 RESID 126 (T): 0.244 -0.027 ----- -3.377 -2.024 0.200 RESID 127 (A): 1.628 0.385 ----- -2.763 -0.046 0.823 RESID 128 (C): -3.079 0.745 ----- -9.571 4.003 0.425 RESID 129 (M): 5.696 0.700 ----- -3.211 -2.119 0.375 RESID 130 (T): 0.758 0.445 ----- -2.427 -2.321 0.304 RESID 131 (T): 0.047 0.266 ----- -3.676 -2.754 0.689 RESID 132 (L): -1.594 0.007 ----- -1.878 -4.439 0.282 RESID 133 (V): 4.911 -0.548 ----- -1.205 -5.262 0.305 RESID 134 (T): -2.424 0.154 ----- -4.214 -2.299 -0.123 RESID 135 (V): -3.953 0.022 ----- -2.599 -2.936 -0.166 RESID 136 (E): 1.219 0.148 ----- -3.580 -3.411 -0.099 RESID 137 (A): 1.324 -0.010 ----- -2.636 -1.977 -0.076 RESID 138 (E): -0.472 0.226 ----- -3.932 -1.747 0.160 RESID 139 (Y): 4.215 -0.820 ----- -1.683 -1.630 0.020 RESID 140 (P): ----- -1.283 ----- -2.696 -2.442 ----- RESID 141 (F): 1.525 -0.223 ----- -1.953 -5.940 -0.230 RESID 142 (N): -3.317 0.030 ----- -1.662 -5.005 0.779 RESID 143 (Q): 1.320 0.140 ----- -3.378 -2.791 -0.431 RESID 144 (S): 2.943 0.009 ----- -2.297 -4.026 0.584 RESID 145 (P): ----- 0.022 ----- -2.863 -2.778 ----- RESID 146 (V): -3.037 0.076 ----- -3.316 -2.778 0.003 RESID 147 (V): -3.152 0.998 ----- -4.609 -2.310 1.135 RESID 148 (T): -8.346 0.207 ----- -2.869 -1.820 0.219 RESID 149 (R): -9.139 0.862 ----- -4.171 1.254 -1.048 RESID 150 (S): -4.516 -0.012 ----- -1.837 -3.043 -0.075 RESID 151 (C): -0.742 0.665 ----- -4.847 14.710 -0.331 RESID 152 (S): -1.143 0.043 ----- -1.722 -2.133 0.239 RESID 153 (S): 3.946 0.262 ----- -2.503 -2.229 0.038 RESID 154 (S): 1.442 -0.136 ----- -3.490 -3.880 0.651 RESID 155 (C): 1.367 -0.134 ----- -4.059 11.355 0.044 RESID 156 (V): 4.305 -0.487 ----- -1.079 -4.369 0.132 RESID 157 (A): 8.115 -0.578 ----- -2.373 -4.306 0.265 RESID 158 (T): 1.832 -0.089 ----- -2.228 -2.625 0.105 RESID 159 (D): 3.859 0.015 ----- -3.684 -3.787 0.043 RESID 160 (P): ----- -0.041 ----- -2.552 -2.673 ----- RESID 161 (D): -2.346 0.301 ----- -3.459 -3.073 0.440 RESID 162 (S): 1.098 0.417 ----- -4.238 -1.414 -0.062 RESID 163 (I): 1.627 -0.081 ----- -2.695 -4.402 0.375 RESID 164 (G): -2.714 ----- ----- -2.074 ----- 0.078 RESID 165 (A): 0.966 0.571 ----- -3.204 -2.135 -0.368 RESID 166 (A): 0.947 0.016 ----- -1.570 -1.885 0.365 RESID 167 (H): -5.178 0.556 ----- -3.800 -2.618 0.566 RESID 168 (L): -2.644 0.147 ----- -2.854 0.181 0.097 RESID 169 (I): -4.029 0.215 ----- -3.438 -0.318 0.177 RESID 170 (F): -2.175 0.231 ----- -5.122 -0.767 0.578 RESID 171 (C): -1.798 -0.095 ----- -5.625 12.260 0.277 RESID 172 (C): 0.419 -0.421 ----- -5.629 11.712 0.491 RESID 173 (F): 0.742 0.252 ----- -2.443 -2.809 0.229 RESID 174 (R): -1.453 0.134 ----- -3.420 -2.279 -0.053 RESID 175 (D): -4.061 0.021 ----- -2.636 -2.022 -0.363 RESID 176 (L): -5.238 -0.226 ----- -3.132 -4.853 0.590 RESID 177 (C): -3.402 0.359 ----- -6.628 14.431 -0.242 RESID 178 (N): 2.109 0.080 ----- -3.444 -7.297 0.724 RESID 179 (S): -5.013 -0.581 ----- -3.268 -5.284 -0.711 RESID 180 (E): -1.427 -0.004 ----- -4.555 -1.660 -0.610 DATA CS_STAT_INFO N RMS: 3.734 ppm Count: 75 Average Difference: 0.717 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 81 Average Difference: -0.066 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.682 ppm Count: 80 Average Difference: 3.249 +/- 1.744 ppm DATA CS_STAT_INFO CB RMS: 5.171 ppm Count: 79 Average Difference: 1.087 +/- 5.088 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 75 Average Difference: -0.119 +/- 0.462 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.987 0.875 RESID 101 (L): HA 4.634 4.634 4.609 0.025 RESID 101 (L): CA 51.876 51.876 54.710 -2.834 RESID 101 (L): CB 42.021 42.021 42.464 -0.443 RESID 101 (L): H 8.754 8.754 8.691 0.063 RESID 102 (K): N 121.006 121.006 126.092 -5.086 RESID 102 (K): HA 5.261 5.261 5.232 0.029 RESID 102 (K): CA 51.592 51.592 55.000 -3.408 RESID 102 (K): CB 32.019 32.019 35.046 -3.027 RESID 102 (K): H 7.879 7.879 8.299 -0.420 RESID 103 (C): N 117.708 117.708 121.560 -3.852 RESID 103 (C): HA 4.946 4.946 4.786 0.160 RESID 103 (C): CA 48.998 48.998 58.153 -9.155 RESID 103 (C): CB 38.912 38.912 31.270 7.642 RESID 103 (C): H 8.427 8.427 8.591 -0.164 RESID 104 (Y): N 121.098 121.098 123.527 -2.429 RESID 104 (Y): HA 5.136 5.136 4.576 0.560 RESID 104 (Y): CA 55.542 55.542 57.468 -1.926 RESID 104 (Y): CB 34.783 34.783 36.616 -1.833 RESID 104 (Y): H 8.442 8.442 8.851 -0.409 RESID 105 (T): N 110.634 110.634 113.859 -3.225 RESID 105 (T): HA 4.624 4.624 4.816 -0.192 RESID 105 (T): CA 57.375 57.375 60.057 -2.682 RESID 105 (T): CB 70.082 70.082 70.166 -0.084 RESID 105 (T): H 9.312 9.312 7.949 1.363 RESID 106 (C): N 109.134 109.134 123.509 -14.375 RESID 106 (C): HA 4.842 4.842 4.724 0.118 RESID 106 (C): CA 54.234 54.234 56.742 -2.508 RESID 106 (C): CB 43.098 43.098 29.245 13.853 RESID 106 (C): H 8.260 8.260 8.431 -0.171 RESID 107 (K): N 120.821 120.821 121.208 -0.387 RESID 107 (K): HA 4.368 4.368 4.099 0.269 RESID 107 (K): CA 54.209 54.209 58.525 -4.316 RESID 107 (K): CB 30.567 30.567 32.692 -2.125 RESID 107 (K): H 8.624 8.624 8.698 -0.074 RESID 108 (E): N 118.533 118.533 118.087 0.446 RESID 108 (E): HA 4.728 4.728 4.676 0.052 RESID 108 (E): CA 49.712 49.712 53.308 -3.596 RESID 108 (E): CB 27.002 27.002 29.236 -2.234 RESID 108 (E): H 7.627 7.627 8.123 -0.496 RESID 109 (P): HA 4.557 4.557 4.342 0.215 RESID 109 (P): CA 59.633 59.633 64.162 -4.529 RESID 109 (P): CB 28.572 28.572 32.036 -3.464 RESID 110 (M): N 122.942 122.942 115.872 7.070 RESID 110 (M): HA 4.827 4.827 4.504 0.323 RESID 110 (M): CA 51.502 51.502 55.594 -4.093 RESID 110 (M): CB 34.636 34.636 33.648 0.988 RESID 110 (M): H 9.017 9.017 7.582 1.435 RESID 111 (T): N 110.520 110.520 113.225 -2.705 RESID 111 (T): HA 4.540 4.540 4.122 0.418 RESID 111 (T): CA 59.003 59.003 62.062 -3.059 RESID 111 (T): CB 66.636 66.636 69.695 -3.059 RESID 111 (T): H 8.300 8.300 7.371 0.929 RESID 112 (S): N 115.512 115.512 117.733 -2.221 RESID 112 (S): HA 3.884 3.884 4.144 -0.260 RESID 112 (S): CA 57.909 57.909 58.709 -0.800 RESID 112 (S): CB 59.416 59.416 62.583 -3.167 RESID 112 (S): H 8.800 8.800 8.063 0.737 RESID 113 (A): N 118.939 118.939 122.795 -3.856 RESID 113 (A): HA 4.011 4.011 4.448 -0.437 RESID 113 (A): CA 51.061 51.061 51.056 0.005 RESID 113 (A): CB 15.544 15.544 19.680 -4.136 RESID 113 (A): H 8.331 8.331 7.534 0.797 RESID 114 (S): N 110.843 110.843 112.249 -1.406 RESID 114 (S): HA 4.515 4.515 4.254 0.261 RESID 114 (S): CA 55.891 55.891 58.879 -2.987 RESID 114 (S): CB 61.376 61.376 64.002 -2.626 RESID 114 (S): H 7.561 7.561 8.234 -0.673 RESID 115 (C): N 124.537 124.537 120.555 3.982 RESID 115 (C): HA 5.081 5.081 4.605 0.476 RESID 115 (C): CA 53.227 53.227 58.967 -5.740 RESID 115 (C): CB 41.064 41.064 26.448 14.616 RESID 115 (C): H 7.576 7.576 8.691 -1.115 RESID 116 (R): N 121.872 121.872 125.606 -3.734 RESID 116 (R): HA 4.495 4.495 4.665 -0.170 RESID 116 (R): CA 51.903 51.903 56.131 -4.228 RESID 116 (R): CB 28.608 28.608 32.796 -4.188 RESID 116 (R): H 7.869 7.869 8.102 -0.233 RESID 117 (T): N 119.541 119.541 116.797 2.744 RESID 117 (T): HA 4.311 4.311 4.627 -0.316 RESID 117 (T): CA 61.472 61.472 61.627 -0.155 RESID 117 (T): CB 65.543 65.543 71.988 -6.445 RESID 117 (T): H 8.309 8.309 8.382 -0.073 RESID 118 (I): N 129.953 129.953 126.757 3.196 RESID 118 (I): HA 3.924 3.924 3.719 0.205 RESID 118 (I): CA 60.351 60.351 62.020 -1.669 RESID 118 (I): CB 34.735 34.735 37.196 -2.461 RESID 118 (I): H 8.949 8.949 8.691 0.258 RESID 119 (T): N 126.753 126.753 123.166 3.587 RESID 119 (T): HA 4.475 4.475 4.666 -0.191 RESID 119 (T): CA 58.200 58.200 60.826 -2.626 RESID 119 (T): CB 67.794 67.794 71.696 -3.902 RESID 119 (T): H 8.711 8.711 8.491 0.220 RESID 120 (R): N 126.298 126.298 124.490 1.808 RESID 120 (R): HA 4.293 4.293 4.510 -0.217 RESID 120 (R): CA 53.380 53.380 56.111 -2.731 RESID 120 (R): CB 26.640 26.640 30.095 -3.455 RESID 120 (R): H 8.549 8.549 8.452 0.097 RESID 121 (C): N 125.959 125.959 123.586 2.373 RESID 121 (C): HA 4.774 4.774 4.440 0.334 RESID 121 (C): CA 48.887 48.887 58.288 -9.401 RESID 121 (C): CB 33.669 33.669 28.209 5.460 RESID 121 (C): H 8.747 8.747 8.765 -0.018 RESID 122 (K): N 119.892 119.892 120.724 -0.832 RESID 122 (K): HA 4.489 4.489 4.506 -0.017 RESID 122 (K): CA 52.781 52.781 54.900 -2.119 RESID 122 (K): CB 27.458 27.458 32.151 -4.693 RESID 122 (K): H 8.576 8.576 8.358 0.218 RESID 123 (P): HA 4.249 4.249 4.450 -0.201 RESID 123 (P): CA 63.009 63.009 64.616 -1.607 RESID 123 (P): CB 28.688 28.688 32.028 -3.340 RESID 124 (E): N 112.877 112.877 117.999 -5.122 RESID 124 (E): HA 4.222 4.222 4.251 -0.029 RESID 124 (E): CA 54.020 54.020 56.922 -2.902 RESID 124 (E): CB 25.773 25.773 29.432 -3.659 RESID 124 (E): H 8.892 8.892 8.463 0.429 RESID 125 (D): N 120.983 120.983 119.069 1.914 RESID 125 (D): HA 4.514 4.514 4.729 -0.215 RESID 125 (D): CA 53.162 53.162 54.671 -1.509 RESID 125 (D): CB 37.075 37.075 41.822 -4.747 RESID 125 (D): H 7.675 7.675 7.730 -0.055 RESID 126 (T): N 110.714 110.714 109.276 1.438 RESID 126 (T): HA 4.445 4.445 4.491 -0.046 RESID 126 (T): CA 57.795 57.795 61.208 -3.413 RESID 126 (T): CB 68.080 68.080 70.151 -2.071 RESID 126 (T): H 8.139 8.139 7.947 0.192 RESID 127 (A): N 123.060 123.060 122.187 0.873 RESID 127 (A): HA 4.969 4.969 4.739 0.230 RESID 127 (A): CA 47.826 47.826 50.755 -2.929 RESID 127 (A): CB 21.011 21.011 21.376 -0.365 RESID 127 (A): H 8.408 8.408 7.577 0.831 RESID 128 (C): N 115.816 115.816 118.810 -2.994 RESID 128 (C): HA 5.405 5.405 4.721 0.684 RESID 128 (C): CA 49.138 49.138 58.458 -9.320 RESID 128 (C): CB 33.728 33.728 30.785 2.943 RESID 128 (C): H 8.764 8.764 8.243 0.521 RESID 129 (M): N 126.078 126.078 120.453 5.625 RESID 129 (M): HA 5.485 5.485 4.817 0.668 RESID 129 (M): CA 51.630 51.630 54.703 -3.072 RESID 129 (M): CB 35.308 35.308 37.190 -1.882 RESID 129 (M): H 9.366 9.366 9.106 0.260 RESID 130 (T): N 123.706 123.706 120.693 3.013 RESID 130 (T): HA 5.177 5.177 4.684 0.493 RESID 130 (T): CA 59.260 59.260 61.644 -2.384 RESID 130 (T): CB 68.549 68.549 70.317 -1.768 RESID 130 (T): H 8.903 8.903 8.066 0.837 RESID 131 (T): N 123.644 123.644 124.098 -0.454 RESID 131 (T): HA 5.110 5.110 5.336 -0.226 RESID 131 (T): CA 58.370 58.370 62.301 -3.931 RESID 131 (T): CB 66.519 66.519 69.714 -3.195 RESID 131 (T): H 9.284 9.284 8.415 0.869 RESID 132 (L): N 128.357 128.357 129.277 -0.920 RESID 132 (L): HA 4.783 4.783 4.606 0.177 RESID 132 (L): CA 51.904 51.904 53.516 -1.612 RESID 132 (L): CB 40.772 40.772 45.419 -4.647 RESID 132 (L): H 9.113 9.113 8.741 0.372 RESID 133 (V): N 126.345 126.345 124.725 1.620 RESID 133 (V): HA 4.117 4.117 4.437 -0.320 RESID 133 (V): CA 59.945 59.945 60.627 -0.682 RESID 133 (V): CB 29.536 29.536 34.351 -4.815 RESID 133 (V): H 8.634 8.634 8.340 0.294 RESID 134 (T): N 116.526 116.526 124.526 -8.000 RESID 134 (T): HA 4.470 4.470 4.509 -0.039 RESID 134 (T): CA 58.365 58.365 61.688 -3.322 RESID 134 (T): CB 66.576 66.576 68.670 -2.094 RESID 134 (T): H 7.962 7.962 8.298 -0.336 RESID 135 (V): N 121.426 121.426 125.968 -4.542 RESID 135 (V): HA 4.285 4.285 4.339 -0.054 RESID 135 (V): CA 58.622 58.622 60.852 -2.230 RESID 135 (V): CB 30.236 30.236 33.015 -2.779 RESID 135 (V): H 8.161 8.161 8.119 0.042 RESID 136 (E): N 123.625 123.625 123.521 0.104 RESID 136 (E): HA 4.347 4.347 4.295 0.052 RESID 136 (E): CA 53.312 53.312 56.778 -3.466 RESID 136 (E): CB 26.839 26.839 30.381 -3.542 RESID 136 (E): H 8.417 8.417 8.619 -0.202 RESID 137 (A): N 125.048 125.048 120.239 4.809 RESID 137 (A): HA 4.443 4.443 4.536 -0.093 RESID 137 (A): CA 49.144 49.144 52.530 -3.386 RESID 137 (A): CB 16.981 16.981 20.067 -3.086 RESID 137 (A): H 8.310 8.310 7.401 0.909 RESID 138 (E): N 118.662 118.662 121.663 -3.001 RESID 138 (E): HA 4.449 4.449 4.403 0.046 RESID 138 (E): CA 52.265 52.265 56.471 -4.206 RESID 138 (E): CB 28.150 28.150 29.871 -1.721 RESID 138 (E): H 8.108 8.108 8.791 -0.683 RESID 139 (Y): N 123.909 123.909 117.502 6.407 RESID 139 (Y): HA 4.102 4.102 4.755 -0.653 RESID 139 (Y): CA 53.598 53.598 55.254 -1.656 RESID 139 (Y): CB 36.271 36.271 37.495 -1.224 RESID 139 (Y): H 8.372 8.372 7.890 0.482 RESID 140 (P): HA 3.394 3.394 4.354 -0.960 RESID 140 (P): CA 60.263 60.263 63.980 -3.717 RESID 140 (P): CB 29.852 29.852 31.907 -2.055 RESID 141 (F): N 123.353 123.353 119.965 3.388 RESID 141 (F): HA 4.536 4.536 4.246 0.290 RESID 141 (F): CA 55.133 55.133 58.587 -3.454 RESID 141 (F): CB 35.108 35.108 38.921 -3.813 RESID 141 (F): H 8.304 8.304 7.604 0.700 RESID 142 (N): N 118.075 118.075 119.093 -1.018 RESID 142 (N): HA 4.660 4.660 4.658 0.002 RESID 142 (N): CA 50.245 50.245 54.297 -4.053 RESID 142 (N): CB 35.363 35.363 38.864 -3.501 RESID 142 (N): H 8.285 8.285 8.734 -0.449 RESID 143 (Q): N 119.628 119.628 120.121 -0.493 RESID 143 (Q): HA 4.380 4.380 4.354 0.026 RESID 143 (Q): CA 52.792 52.792 55.618 -2.826 RESID 143 (Q): CB 26.579 26.579 28.701 -2.122 RESID 143 (Q): H 8.156 8.156 8.575 -0.419 RESID 144 (S): N 117.221 117.221 116.766 0.455 RESID 144 (S): HA 4.830 4.830 4.721 0.109 RESID 144 (S): CA 53.218 53.218 55.993 -2.775 RESID 144 (S): CB 60.633 60.633 64.413 -3.780 RESID 144 (S): H 8.248 8.248 7.962 0.286 RESID 145 (P): HA 4.476 4.476 4.385 0.091 RESID 145 (P): CA 60.083 60.083 62.612 -2.529 RESID 145 (P): CB 29.352 29.352 31.314 -1.962 RESID 146 (V): N 120.050 120.050 126.464 -6.414 RESID 146 (V): HA 4.305 4.305 4.232 0.073 RESID 146 (V): CA 58.265 58.265 60.117 -1.852 RESID 146 (V): CB 30.081 30.081 33.821 -3.740 RESID 146 (V): H 8.218 8.218 7.949 0.269 RESID 147 (V): N 117.271 117.271 122.840 -5.569 RESID 147 (V): HA 5.691 5.691 4.824 0.867 RESID 147 (V): CA 55.388 55.388 58.838 -3.450 RESID 147 (V): CB 32.761 32.761 34.661 -1.900 RESID 147 (V): H 9.077 9.077 8.112 0.965 RESID 148 (T): N 107.103 107.103 116.344 -9.241 RESID 148 (T): HA 4.906 4.906 4.522 0.384 RESID 148 (T): CA 58.020 58.020 61.209 -3.189 RESID 148 (T): CB 67.765 67.765 68.790 -1.025 RESID 148 (T): H 8.442 8.442 8.206 0.236 RESID 149 (R): N 120.370 120.370 129.056 -8.686 RESID 149 (R): HA 5.631 5.631 4.901 0.730 RESID 149 (R): CA 51.979 51.979 55.779 -3.800 RESID 149 (R): CB 33.261 33.261 31.254 2.007 RESID 149 (R): H 7.623 7.623 8.291 -0.668 RESID 150 (S): N 113.789 113.789 119.905 -6.116 RESID 150 (S): HA 4.790 4.790 4.741 0.049 RESID 150 (S): CA 54.647 54.647 56.788 -2.141 RESID 150 (S): CB 63.412 63.412 67.173 -3.761 RESID 150 (S): H 8.709 8.709 8.356 0.353 RESID 151 (C): N 120.824 120.824 120.310 0.514 RESID 151 (C): HA 5.141 5.141 4.484 0.657 RESID 151 (C): CA 55.095 55.095 59.155 -4.060 RESID 151 (C): CB 42.021 42.021 27.013 15.008 RESID 151 (C): H 8.473 8.473 8.638 -0.165 RESID 152 (S): N 115.253 115.253 115.196 0.057 RESID 152 (S): HA 4.834 4.834 4.712 0.122 RESID 152 (S): CA 54.771 54.771 56.952 -2.181 RESID 152 (S): CB 62.761 62.761 64.965 -2.204 RESID 152 (S): H 9.052 9.052 8.819 0.233 RESID 153 (S): N 120.787 120.787 117.954 2.833 RESID 153 (S): HA 4.930 4.930 4.676 0.254 RESID 153 (S): CA 55.479 55.479 58.316 -2.837 RESID 153 (S): CB 61.137 61.137 62.499 -1.362 RESID 153 (S): H 8.783 8.783 8.478 0.305 RESID 154 (S): N 117.808 117.808 115.473 2.335 RESID 154 (S): HA 4.555 4.555 4.667 -0.112 RESID 154 (S): CA 54.084 54.084 57.157 -3.073 RESID 154 (S): CB 60.141 60.141 64.583 -4.442 RESID 154 (S): H 8.300 8.300 7.579 0.721 RESID 155 (C): N 125.978 125.978 126.157 -0.179 RESID 155 (C): HA 4.372 4.372 4.364 0.008 RESID 155 (C): CA 55.638 55.638 59.396 -3.758 RESID 155 (C): CB 37.300 37.300 24.880 12.420 RESID 155 (C): H 8.668 8.668 8.543 0.125 RESID 156 (V): N 129.527 129.527 123.986 5.541 RESID 156 (V): HA 4.165 4.165 4.541 -0.376 RESID 156 (V): CA 58.943 58.943 59.254 -0.311 RESID 156 (V): CB 30.381 30.381 35.011 -4.630 RESID 156 (V): H 8.239 8.239 8.142 0.097 RESID 157 (A): N 130.280 130.280 121.637 8.643 RESID 157 (A): HA 4.142 4.142 4.591 -0.449 RESID 157 (A): CA 49.047 49.047 51.191 -2.143 RESID 157 (A): CB 16.567 16.567 20.686 -4.119 RESID 157 (A): H 8.414 8.414 7.920 0.494 RESID 158 (T): N 115.127 115.127 115.434 -0.307 RESID 158 (T): HA 4.214 4.214 4.174 0.040 RESID 158 (T): CA 59.207 59.207 62.257 -3.050 RESID 158 (T): CB 66.814 66.814 68.176 -1.362 RESID 158 (T): H 8.219 8.219 8.461 -0.242 RESID 159 (D): N 125.274 125.274 128.999 -3.725 RESID 159 (D): HA 4.858 4.858 4.735 0.123 RESID 159 (D): CA 49.315 49.315 52.129 -2.814 RESID 159 (D): CB 38.260 38.260 40.122 -1.862 RESID 159 (D): H 8.548 8.548 7.825 0.723 RESID 160 (P): HA 4.380 4.380 4.343 0.037 RESID 160 (P): CA 61.319 61.319 64.059 -2.740 RESID 160 (P): CB 29.002 29.002 31.733 -2.731 RESID 161 (D): N 116.981 116.981 117.370 -0.389 RESID 161 (D): HA 4.709 4.709 4.553 0.156 RESID 161 (D): CA 51.383 51.383 54.142 -2.759 RESID 161 (D): CB 37.609 37.609 40.617 -3.008 RESID 161 (D): H 8.402 8.402 8.001 0.401 RESID 162 (S): N 115.678 115.678 112.357 3.321 RESID 162 (S): HA 4.477 4.477 4.143 0.334 RESID 162 (S): CA 55.371 55.371 59.819 -4.448 RESID 162 (S): CB 60.763 60.763 61.981 -1.218 RESID 162 (S): H 7.865 7.865 7.703 0.162 RESID 163 (I): N 122.425 122.425 118.835 3.590 RESID 163 (I): HA 4.190 4.190 4.107 0.083 RESID 163 (I): CA 58.539 58.539 61.967 -3.428 RESID 163 (I): CB 35.563 35.563 37.379 -1.816 RESID 163 (I): H 8.098 8.098 7.981 0.117 RESID 164 (G): N 112.830 112.830 108.232 4.598 RESID 164 (G): CA 42.342 42.342 45.471 -3.129 RESID 164 (G): H 8.564 8.564 7.760 0.804 RESID 165 (A): N 123.606 123.606 121.777 1.829 RESID 165 (A): HA 4.318 4.318 4.010 0.308 RESID 165 (A): CA 49.188 49.188 52.490 -3.302 RESID 165 (A): CB 16.158 16.158 17.270 -1.111 RESID 165 (A): H 7.901 7.901 8.161 -0.260 RESID 166 (A): N 122.736 122.736 120.422 2.314 RESID 166 (A): HA 4.232 4.232 4.116 0.116 RESID 166 (A): CA 49.778 49.778 52.796 -3.018 RESID 166 (A): CB 16.171 16.171 19.155 -2.984 RESID 166 (A): H 8.243 8.243 8.459 -0.216 RESID 167 (H): N 114.237 114.237 114.035 0.202 RESID 167 (H): HA 4.987 4.987 4.533 0.454 RESID 167 (H): CA 51.148 51.148 54.981 -3.833 RESID 167 (H): CB 27.221 27.221 32.633 -5.412 RESID 167 (H): H 7.931 7.931 7.512 0.419 RESID 168 (L): N 123.034 123.034 123.176 -0.142 RESID 168 (L): HA 4.480 4.480 4.551 -0.071 RESID 168 (L): CA 52.044 52.044 55.232 -3.188 RESID 168 (L): CB 40.719 40.719 41.752 -1.033 RESID 168 (L): H 8.371 8.371 8.492 -0.121 RESID 169 (I): N 121.493 121.493 125.349 -3.856 RESID 169 (I): HA 4.907 4.907 4.560 0.347 RESID 169 (I): CA 56.856 56.856 60.810 -3.954 RESID 169 (I): CB 37.464 37.464 38.435 -0.971 RESID 169 (I): H 8.097 8.097 8.642 -0.544 RESID 170 (F): N 125.500 125.500 128.615 -3.115 RESID 170 (F): HA 4.930 4.930 4.797 0.133 RESID 170 (F): CA 52.803 52.803 57.048 -4.245 RESID 170 (F): CB 38.773 38.773 39.738 -0.965 RESID 170 (F): H 9.246 9.246 9.224 0.022 RESID 171 (C): N 118.630 118.630 118.891 -0.261 RESID 171 (C): HA 5.361 5.361 5.512 -0.151 RESID 171 (C): CA 49.869 49.869 55.452 -5.583 RESID 171 (C): CB 42.371 42.371 30.212 12.159 RESID 171 (C): H 8.577 8.577 8.346 0.231 RESID 172 (C): N 118.255 118.255 114.816 3.439 RESID 172 (C): HA 4.459 4.459 4.648 -0.189 RESID 172 (C): CA 51.892 51.892 57.986 -6.094 RESID 172 (C): CB 41.131 41.131 28.734 12.397 RESID 172 (C): H 8.679 8.679 8.385 0.294 RESID 173 (F): N 119.428 119.428 118.506 0.922 RESID 173 (F): HA 5.148 5.148 4.940 0.208 RESID 173 (F): CA 55.243 55.243 57.818 -2.575 RESID 173 (F): CB 37.440 37.440 40.005 -2.565 RESID 173 (F): H 8.810 8.810 8.556 0.254 RESID 174 (R): N 119.247 119.247 120.547 -1.300 RESID 174 (R): HA 4.774 4.774 4.579 0.195 RESID 174 (R): CA 51.136 51.136 54.837 -3.701 RESID 174 (R): CB 31.229 31.229 33.133 -1.903 RESID 174 (R): H 7.450 7.450 7.853 -0.403 RESID 175 (D): N 119.844 119.844 123.741 -3.897 RESID 175 (D): HA 4.846 4.846 4.819 0.027 RESID 175 (D): CA 52.514 52.514 55.088 -2.574 RESID 175 (D): CB 38.535 38.535 40.608 -2.073 RESID 175 (D): H 8.290 8.290 8.638 -0.348 RESID 176 (L): N 114.448 114.448 118.836 -4.388 RESID 176 (L): HA 3.344 3.344 3.836 -0.492 RESID 176 (L): CA 52.139 52.139 55.298 -3.159 RESID 176 (L): CB 33.886 33.886 38.997 -5.111 RESID 176 (L): H 9.298 9.298 8.844 0.454 RESID 177 (C): N 112.101 112.101 115.099 -2.998 RESID 177 (C): HA 4.547 4.547 4.253 0.294 RESID 177 (C): CA 53.532 53.532 59.945 -6.413 RESID 177 (C): CB 41.582 41.582 27.173 14.409 RESID 177 (C): H 7.834 7.834 7.914 -0.080 RESID 178 (N): N 122.157 122.157 118.393 3.764 RESID 178 (N): HA 4.778 4.778 4.793 -0.015 RESID 178 (N): CA 49.564 49.564 52.530 -2.966 RESID 178 (N): CB 33.138 33.138 41.020 -7.882 RESID 178 (N): H 9.014 9.014 7.780 1.234 RESID 179 (S): N 109.444 109.444 116.741 -7.297 RESID 179 (S): HA 3.945 3.945 3.989 -0.044 RESID 179 (S): CA 55.092 55.092 58.621 -3.530 RESID 179 (S): CB 59.118 59.118 63.691 -4.573 RESID 179 (S): H 7.482 7.482 8.645 -1.163 RESID 180 (E): N 120.035 120.035 120.805 -0.770 RESID 180 (E): HA 4.359 4.359 4.243 0.116 RESID 180 (E): CA 52.226 52.226 57.008 -4.782 RESID 180 (E): CB 28.439 28.439 30.633 -2.194 RESID 180 (E): H 7.936 7.936 7.862 0.074 N HA C CA CB H RESID 102 (K): -5.086 0.029 ----- -3.408 -3.027 -0.420 RESID 103 (C): -3.852 0.160 ----- -9.155 7.642 -0.164 RESID 104 (Y): -2.429 0.560 ----- -1.926 -1.833 -0.409 RESID 105 (T): -3.225 -0.192 ----- -2.682 -0.084 1.363 RESID 106 (C): -14.375 0.118 ----- -2.508 13.853 -0.171 RESID 107 (K): -0.387 0.269 ----- -4.316 -2.125 -0.074 RESID 108 (E): 0.446 0.052 ----- -3.596 -2.234 -0.496 RESID 109 (P): ----- 0.215 ----- -4.529 -3.464 ----- RESID 110 (M): 7.070 0.323 ----- -4.093 0.988 1.435 RESID 111 (T): -2.705 0.418 ----- -3.059 -3.059 0.929 RESID 112 (S): -2.221 -0.260 ----- -0.800 -3.167 0.737 RESID 113 (A): -3.856 -0.437 ----- 0.005 -4.136 0.797 RESID 114 (S): -1.406 0.261 ----- -2.987 -2.626 -0.673 RESID 115 (C): 3.982 0.476 ----- -5.740 14.616 -1.115 RESID 116 (R): -3.734 -0.170 ----- -4.228 -4.188 -0.233 RESID 117 (T): 2.744 -0.316 ----- -0.155 -6.445 -0.073 RESID 118 (I): 3.196 0.205 ----- -1.669 -2.461 0.258 RESID 119 (T): 3.587 -0.191 ----- -2.626 -3.902 0.220 RESID 120 (R): 1.808 -0.217 ----- -2.731 -3.455 0.097 RESID 121 (C): 2.373 0.334 ----- -9.401 5.460 -0.018 RESID 122 (K): -0.832 -0.017 ----- -2.119 -4.693 0.218 RESID 123 (P): ----- -0.201 ----- -1.607 -3.340 ----- RESID 124 (E): -5.122 -0.029 ----- -2.902 -3.659 0.429 RESID 125 (D): 1.914 -0.215 ----- -1.509 -4.747 -0.055 RESID 126 (T): 1.438 -0.046 ----- -3.413 -2.071 0.192 RESID 127 (A): 0.873 0.230 ----- -2.929 -0.365 0.831 RESID 128 (C): -2.994 0.684 ----- -9.320 2.943 0.521 RESID 129 (M): 5.625 0.668 ----- -3.072 -1.882 0.260 RESID 130 (T): 3.013 0.493 ----- -2.384 -1.768 0.837 RESID 131 (T): -0.454 -0.226 ----- -3.931 -3.195 0.869 RESID 132 (L): -0.920 0.177 ----- -1.612 -4.647 0.372 RESID 133 (V): 1.620 -0.320 ----- -0.682 -4.815 0.294 RESID 134 (T): -8.000 -0.039 ----- -3.322 -2.094 -0.336 RESID 135 (V): -4.542 -0.054 ----- -2.230 -2.779 0.042 RESID 136 (E): 0.104 0.052 ----- -3.466 -3.542 -0.202 RESID 137 (A): 4.809 -0.093 ----- -3.386 -3.086 0.909 RESID 138 (E): -3.001 0.046 ----- -4.206 -1.721 -0.683 RESID 139 (Y): 6.407 -0.653 ----- -1.656 -1.224 0.482 RESID 140 (P): ----- -0.960 ----- -3.717 -2.055 ----- RESID 141 (F): 3.388 0.290 ----- -3.454 -3.813 0.700 RESID 142 (N): -1.018 0.002 ----- -4.053 -3.501 -0.449 RESID 143 (Q): -0.493 0.026 ----- -2.826 -2.122 -0.419 RESID 144 (S): 0.455 0.109 ----- -2.775 -3.780 0.286 RESID 145 (P): ----- 0.091 ----- -2.529 -1.962 ----- RESID 146 (V): -6.414 0.073 ----- -1.852 -3.740 0.269 RESID 147 (V): -5.569 0.867 ----- -3.450 -1.900 0.965 RESID 148 (T): -9.241 0.384 ----- -3.189 -1.025 0.236 RESID 149 (R): -8.686 0.730 ----- -3.800 2.007 -0.668 RESID 150 (S): -6.116 0.049 ----- -2.141 -3.761 0.353 RESID 151 (C): 0.514 0.657 ----- -4.060 15.008 -0.165 RESID 152 (S): 0.057 0.122 ----- -2.181 -2.204 0.233 RESID 153 (S): 2.833 0.254 ----- -2.837 -1.362 0.305 RESID 154 (S): 2.335 -0.112 ----- -3.073 -4.442 0.721 RESID 155 (C): -0.179 0.008 ----- -3.758 12.420 0.125 RESID 156 (V): 5.541 -0.376 ----- -0.311 -4.630 0.097 RESID 157 (A): 8.643 -0.449 ----- -2.143 -4.119 0.494 RESID 158 (T): -0.307 0.040 ----- -3.050 -1.362 -0.242 RESID 159 (D): -3.725 0.123 ----- -2.814 -1.862 0.723 RESID 160 (P): ----- 0.037 ----- -2.740 -2.731 ----- RESID 161 (D): -0.389 0.156 ----- -2.759 -3.008 0.401 RESID 162 (S): 3.321 0.334 ----- -4.448 -1.218 0.162 RESID 163 (I): 3.590 0.083 ----- -3.428 -1.816 0.117 RESID 164 (G): 4.598 ----- ----- -3.129 ----- 0.804 RESID 165 (A): 1.829 0.308 ----- -3.302 -1.111 -0.260 RESID 166 (A): 2.314 0.116 ----- -3.018 -2.984 -0.216 RESID 167 (H): 0.202 0.454 ----- -3.833 -5.412 0.419 RESID 168 (L): -0.142 -0.071 ----- -3.188 -1.033 -0.121 RESID 169 (I): -3.856 0.347 ----- -3.954 -0.971 -0.544 RESID 170 (F): -3.115 0.133 ----- -4.245 -0.965 0.022 RESID 171 (C): -0.261 -0.151 ----- -5.583 12.159 0.231 RESID 172 (C): 3.439 -0.189 ----- -6.094 12.397 0.294 RESID 173 (F): 0.922 0.208 ----- -2.575 -2.565 0.254 RESID 174 (R): -1.300 0.195 ----- -3.701 -1.903 -0.403 RESID 175 (D): -3.897 0.027 ----- -2.574 -2.073 -0.348 RESID 176 (L): -4.388 -0.492 ----- -3.159 -5.111 0.454 RESID 177 (C): -2.998 0.294 ----- -6.413 14.409 -0.080 RESID 178 (N): 3.764 -0.015 ----- -2.966 -7.882 1.234 RESID 179 (S): -7.297 -0.044 ----- -3.530 -4.573 -1.163 RESID 180 (E): -0.770 0.116 ----- -4.782 -2.194 0.074 DATA CS_STAT_INFO N RMS: 4.129 ppm Count: 75 Average Difference: 0.529 +/- 4.123 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 81 Average Difference: -0.072 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.695 ppm Count: 80 Average Difference: 3.295 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 5.142 ppm Count: 79 Average Difference: 0.982 +/- 5.079 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 75 Average Difference: -0.159 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.608 4.254 RESID 101 (L): HA 4.634 4.634 4.581 0.053 RESID 101 (L): CA 51.876 51.876 54.657 -2.781 RESID 101 (L): CB 42.021 42.021 42.323 -0.302 RESID 101 (L): H 8.754 8.754 8.681 0.073 RESID 102 (K): N 121.006 121.006 126.775 -5.769 RESID 102 (K): HA 5.261 5.261 5.244 0.017 RESID 102 (K): CA 51.592 51.592 55.350 -3.758 RESID 102 (K): CB 32.019 32.019 35.105 -3.087 RESID 102 (K): H 7.879 7.879 8.641 -0.762 RESID 103 (C): N 117.708 117.708 122.103 -4.395 RESID 103 (C): HA 4.946 4.946 4.772 0.174 RESID 103 (C): CA 48.998 48.998 58.269 -9.271 RESID 103 (C): CB 38.912 38.912 31.315 7.597 RESID 103 (C): H 8.427 8.427 8.449 -0.022 RESID 104 (Y): N 121.098 121.098 122.850 -1.752 RESID 104 (Y): HA 5.136 5.136 4.583 0.553 RESID 104 (Y): CA 55.542 55.542 58.932 -3.390 RESID 104 (Y): CB 34.783 34.783 37.059 -2.276 RESID 104 (Y): H 8.442 8.442 8.958 -0.516 RESID 105 (T): N 110.634 110.634 113.463 -2.829 RESID 105 (T): HA 4.624 4.624 4.773 -0.149 RESID 105 (T): CA 57.375 57.375 60.047 -2.672 RESID 105 (T): CB 70.082 70.082 71.389 -1.307 RESID 105 (T): H 9.312 9.312 8.449 0.863 RESID 106 (C): N 109.134 109.134 123.102 -13.968 RESID 106 (C): HA 4.842 4.842 4.708 0.134 RESID 106 (C): CA 54.234 54.234 56.990 -2.756 RESID 106 (C): CB 43.098 43.098 29.301 13.797 RESID 106 (C): H 8.260 8.260 8.538 -0.278 RESID 107 (K): N 120.821 120.821 120.892 -0.071 RESID 107 (K): HA 4.368 4.368 4.210 0.158 RESID 107 (K): CA 54.209 54.209 58.284 -4.075 RESID 107 (K): CB 30.567 30.567 32.708 -2.141 RESID 107 (K): H 8.624 8.624 8.716 -0.092 RESID 108 (E): N 118.533 118.533 116.183 2.350 RESID 108 (E): HA 4.728 4.728 4.709 0.019 RESID 108 (E): CA 49.712 49.712 54.255 -4.543 RESID 108 (E): CB 27.002 27.002 32.096 -5.094 RESID 108 (E): H 7.627 7.627 7.819 -0.192 RESID 109 (P): HA 4.557 4.557 4.438 0.119 RESID 109 (P): CA 59.633 59.633 63.142 -3.509 RESID 109 (P): CB 28.572 28.572 30.568 -1.996 RESID 110 (M): N 122.942 122.942 121.394 1.548 RESID 110 (M): HA 4.827 4.827 4.476 0.351 RESID 110 (M): CA 51.502 51.502 55.588 -4.086 RESID 110 (M): CB 34.636 34.636 33.669 0.967 RESID 110 (M): H 9.017 9.017 8.358 0.659 RESID 111 (T): N 110.520 110.520 109.136 1.384 RESID 111 (T): HA 4.540 4.540 4.380 0.160 RESID 111 (T): CA 59.003 59.003 62.811 -3.808 RESID 111 (T): CB 66.636 66.636 69.414 -2.778 RESID 111 (T): H 8.300 8.300 8.052 0.248 RESID 112 (S): N 115.512 115.512 117.610 -2.098 RESID 112 (S): HA 3.884 3.884 4.250 -0.366 RESID 112 (S): CA 57.909 57.909 59.628 -1.719 RESID 112 (S): CB 59.416 59.416 62.961 -3.545 RESID 112 (S): H 8.800 8.800 8.785 0.015 RESID 113 (A): N 118.939 118.939 123.514 -4.575 RESID 113 (A): HA 4.011 4.011 4.315 -0.304 RESID 113 (A): CA 51.061 51.061 53.951 -2.890 RESID 113 (A): CB 15.544 15.544 19.186 -3.642 RESID 113 (A): H 8.331 8.331 7.525 0.806 RESID 114 (S): N 110.843 110.843 110.176 0.667 RESID 114 (S): HA 4.515 4.515 4.467 0.048 RESID 114 (S): CA 55.891 55.891 58.723 -2.832 RESID 114 (S): CB 61.376 61.376 64.115 -2.739 RESID 114 (S): H 7.561 7.561 7.532 0.029 RESID 115 (C): N 124.537 124.537 124.562 -0.025 RESID 115 (C): HA 5.081 5.081 4.708 0.373 RESID 115 (C): CA 53.227 53.227 58.575 -5.348 RESID 115 (C): CB 41.064 41.064 26.346 14.718 RESID 115 (C): H 7.576 7.576 8.793 -1.217 RESID 116 (R): N 121.872 121.872 122.066 -0.194 RESID 116 (R): HA 4.495 4.495 4.827 -0.332 RESID 116 (R): CA 51.903 51.903 56.085 -4.182 RESID 116 (R): CB 28.608 28.608 31.986 -3.378 RESID 116 (R): H 7.869 7.869 8.196 -0.327 RESID 117 (T): N 119.541 119.541 118.622 0.919 RESID 117 (T): HA 4.311 4.311 4.778 -0.467 RESID 117 (T): CA 61.472 61.472 60.869 0.603 RESID 117 (T): CB 65.543 65.543 72.023 -6.480 RESID 117 (T): H 8.309 8.309 8.111 0.198 RESID 118 (I): N 129.953 129.953 123.397 6.556 RESID 118 (I): HA 3.924 3.924 3.637 0.287 RESID 118 (I): CA 60.351 60.351 61.977 -1.627 RESID 118 (I): CB 34.735 34.735 36.339 -1.604 RESID 118 (I): H 8.949 8.949 8.604 0.345 RESID 119 (T): N 126.753 126.753 123.420 3.333 RESID 119 (T): HA 4.475 4.475 4.573 -0.098 RESID 119 (T): CA 58.200 58.200 60.702 -2.502 RESID 119 (T): CB 67.794 67.794 70.919 -3.125 RESID 119 (T): H 8.711 8.711 8.207 0.504 RESID 120 (R): N 126.298 126.298 125.223 1.075 RESID 120 (R): HA 4.293 4.293 4.679 -0.386 RESID 120 (R): CA 53.380 53.380 55.583 -2.203 RESID 120 (R): CB 26.640 26.640 30.411 -3.771 RESID 120 (R): H 8.549 8.549 8.478 0.071 RESID 121 (C): N 125.959 125.959 123.724 2.235 RESID 121 (C): HA 4.774 4.774 4.436 0.338 RESID 121 (C): CA 48.887 48.887 58.555 -9.668 RESID 121 (C): CB 33.669 33.669 28.261 5.408 RESID 121 (C): H 8.747 8.747 8.735 0.012 RESID 122 (K): N 119.892 119.892 120.914 -1.022 RESID 122 (K): HA 4.489 4.489 4.451 0.038 RESID 122 (K): CA 52.781 52.781 55.216 -2.435 RESID 122 (K): CB 27.458 27.458 32.112 -4.654 RESID 122 (K): H 8.576 8.576 8.358 0.218 RESID 123 (P): HA 4.249 4.249 4.407 -0.158 RESID 123 (P): CA 63.009 63.009 64.718 -1.709 RESID 123 (P): CB 28.688 28.688 31.962 -3.274 RESID 124 (E): N 112.877 112.877 117.877 -5.000 RESID 124 (E): HA 4.222 4.222 4.268 -0.046 RESID 124 (E): CA 54.020 54.020 56.816 -2.796 RESID 124 (E): CB 25.773 25.773 29.450 -3.677 RESID 124 (E): H 8.892 8.892 8.508 0.384 RESID 125 (D): N 120.983 120.983 119.287 1.696 RESID 125 (D): HA 4.514 4.514 4.734 -0.220 RESID 125 (D): CA 53.162 53.162 54.643 -1.481 RESID 125 (D): CB 37.075 37.075 41.649 -4.574 RESID 125 (D): H 7.675 7.675 7.728 -0.053 RESID 126 (T): N 110.714 110.714 110.398 0.316 RESID 126 (T): HA 4.445 4.445 4.465 -0.020 RESID 126 (T): CA 57.795 57.795 61.208 -3.413 RESID 126 (T): CB 68.080 68.080 69.734 -1.654 RESID 126 (T): H 8.139 8.139 7.983 0.156 RESID 127 (A): N 123.060 123.060 122.629 0.431 RESID 127 (A): HA 4.969 4.969 4.638 0.331 RESID 127 (A): CA 47.826 47.826 50.915 -3.089 RESID 127 (A): CB 21.011 21.011 21.045 -0.034 RESID 127 (A): H 8.408 8.408 7.608 0.800 RESID 128 (C): N 115.816 115.816 119.843 -4.027 RESID 128 (C): HA 5.405 5.405 4.624 0.781 RESID 128 (C): CA 49.138 49.138 58.385 -9.247 RESID 128 (C): CB 33.728 33.728 29.353 4.375 RESID 128 (C): H 8.764 8.764 8.264 0.500 RESID 129 (M): N 126.078 126.078 120.353 5.725 RESID 129 (M): HA 5.485 5.485 4.935 0.550 RESID 129 (M): CA 51.630 51.630 54.837 -3.207 RESID 129 (M): CB 35.308 35.308 37.495 -2.187 RESID 129 (M): H 9.366 9.366 8.995 0.371 RESID 130 (T): N 123.706 123.706 121.210 2.496 RESID 130 (T): HA 5.177 5.177 4.948 0.229 RESID 130 (T): CA 59.260 59.260 61.443 -2.183 RESID 130 (T): CB 68.549 68.549 71.988 -3.439 RESID 130 (T): H 8.903 8.903 8.549 0.354 RESID 131 (T): N 123.644 123.644 121.336 2.308 RESID 131 (T): HA 5.110 5.110 4.775 0.335 RESID 131 (T): CA 58.370 58.370 61.914 -3.544 RESID 131 (T): CB 66.519 66.519 69.037 -2.518 RESID 131 (T): H 9.284 9.284 8.400 0.884 RESID 132 (L): N 128.357 128.357 124.677 3.680 RESID 132 (L): HA 4.783 4.783 4.854 -0.071 RESID 132 (L): CA 51.904 51.904 53.455 -1.551 RESID 132 (L): CB 40.772 40.772 43.248 -2.476 RESID 132 (L): H 9.113 9.113 8.375 0.738 RESID 133 (V): N 126.345 126.345 124.043 2.302 RESID 133 (V): HA 4.117 4.117 4.280 -0.163 RESID 133 (V): CA 59.945 59.945 63.628 -3.683 RESID 133 (V): CB 29.536 29.536 32.812 -3.276 RESID 133 (V): H 8.634 8.634 8.612 0.022 RESID 134 (T): N 116.526 116.526 113.044 3.482 RESID 134 (T): HA 4.470 4.470 4.568 -0.098 RESID 134 (T): CA 58.365 58.365 61.453 -3.088 RESID 134 (T): CB 66.576 66.576 71.831 -5.255 RESID 134 (T): H 7.962 7.962 7.655 0.307 RESID 135 (V): N 121.426 121.426 120.732 0.694 RESID 135 (V): HA 4.285 4.285 4.226 0.059 RESID 135 (V): CA 58.622 58.622 62.722 -4.100 RESID 135 (V): CB 30.236 30.236 33.102 -2.866 RESID 135 (V): H 8.161 8.161 8.115 0.046 RESID 136 (E): N 123.625 123.625 123.238 0.387 RESID 136 (E): HA 4.347 4.347 4.247 0.100 RESID 136 (E): CA 53.312 53.312 56.590 -3.278 RESID 136 (E): CB 26.839 26.839 29.004 -2.165 RESID 136 (E): H 8.417 8.417 8.185 0.232 RESID 137 (A): N 125.048 125.048 129.250 -4.202 RESID 137 (A): HA 4.443 4.443 4.242 0.201 RESID 137 (A): CA 49.144 49.144 51.550 -2.406 RESID 137 (A): CB 16.981 16.981 19.753 -2.772 RESID 137 (A): H 8.310 8.310 8.099 0.211 RESID 138 (E): N 118.662 118.662 122.115 -3.453 RESID 138 (E): HA 4.449 4.449 3.815 0.634 RESID 138 (E): CA 52.265 52.265 56.022 -3.757 RESID 138 (E): CB 28.150 28.150 30.354 -2.204 RESID 138 (E): H 8.108 8.108 8.299 -0.191 RESID 139 (Y): N 123.909 123.909 119.925 3.984 RESID 139 (Y): HA 4.102 4.102 4.710 -0.608 RESID 139 (Y): CA 53.598 53.598 56.233 -2.635 RESID 139 (Y): CB 36.271 36.271 37.823 -1.552 RESID 139 (Y): H 8.372 8.372 7.925 0.447 RESID 140 (P): HA 3.394 3.394 4.590 -1.196 RESID 140 (P): CA 60.263 60.263 62.816 -2.554 RESID 140 (P): CB 29.852 29.852 32.390 -2.538 RESID 141 (F): N 123.353 123.353 115.082 8.271 RESID 141 (F): HA 4.536 4.536 4.672 -0.136 RESID 141 (F): CA 55.133 55.133 58.051 -2.918 RESID 141 (F): CB 35.108 35.108 39.387 -4.279 RESID 141 (F): H 8.304 8.304 7.580 0.724 RESID 142 (N): N 118.075 118.075 116.117 1.958 RESID 142 (N): HA 4.660 4.660 4.717 -0.057 RESID 142 (N): CA 50.245 50.245 53.132 -2.887 RESID 142 (N): CB 35.363 35.363 39.662 -4.299 RESID 142 (N): H 8.285 8.285 7.393 0.892 RESID 143 (Q): N 119.628 119.628 117.176 2.452 RESID 143 (Q): HA 4.380 4.380 4.393 -0.013 RESID 143 (Q): CA 52.792 52.792 56.582 -3.790 RESID 143 (Q): CB 26.579 26.579 29.483 -2.904 RESID 143 (Q): H 8.156 8.156 8.662 -0.506 RESID 144 (S): N 117.221 117.221 117.341 -0.120 RESID 144 (S): HA 4.830 4.830 4.783 0.047 RESID 144 (S): CA 53.218 53.218 55.510 -2.292 RESID 144 (S): CB 60.633 60.633 63.923 -3.290 RESID 144 (S): H 8.248 8.248 7.602 0.646 RESID 145 (P): HA 4.476 4.476 4.689 -0.213 RESID 145 (P): CA 60.083 60.083 63.074 -2.991 RESID 145 (P): CB 29.352 29.352 32.294 -2.942 RESID 146 (V): N 120.050 120.050 120.952 -0.902 RESID 146 (V): HA 4.305 4.305 4.077 0.228 RESID 146 (V): CA 58.265 58.265 64.229 -5.964 RESID 146 (V): CB 30.081 30.081 32.444 -2.363 RESID 146 (V): H 8.218 8.218 8.256 -0.038 RESID 147 (V): N 117.271 117.271 110.752 6.519 RESID 147 (V): HA 5.691 5.691 5.109 0.582 RESID 147 (V): CA 55.388 55.388 59.908 -4.520 RESID 147 (V): CB 32.761 32.761 35.542 -2.781 RESID 147 (V): H 9.077 9.077 7.348 1.729 RESID 148 (T): N 107.103 107.103 115.277 -8.174 RESID 148 (T): HA 4.906 4.906 4.780 0.126 RESID 148 (T): CA 58.020 58.020 60.302 -2.282 RESID 148 (T): CB 67.765 67.765 70.607 -2.842 RESID 148 (T): H 8.442 8.442 8.094 0.348 RESID 149 (R): N 120.370 120.370 127.738 -7.368 RESID 149 (R): HA 5.631 5.631 4.916 0.715 RESID 149 (R): CA 51.979 51.979 55.648 -3.668 RESID 149 (R): CB 33.261 33.261 32.112 1.149 RESID 149 (R): H 7.623 7.623 8.762 -1.139 RESID 150 (S): N 113.789 113.789 118.088 -4.299 RESID 150 (S): HA 4.790 4.790 4.747 0.043 RESID 150 (S): CA 54.647 54.647 57.074 -2.427 RESID 150 (S): CB 63.412 63.412 67.258 -3.846 RESID 150 (S): H 8.709 8.709 8.947 -0.238 RESID 151 (C): N 120.824 120.824 121.440 -0.616 RESID 151 (C): HA 5.141 5.141 4.466 0.675 RESID 151 (C): CA 55.095 55.095 59.174 -4.079 RESID 151 (C): CB 42.021 42.021 27.146 14.875 RESID 151 (C): H 8.473 8.473 8.765 -0.292 RESID 152 (S): N 115.253 115.253 116.356 -1.103 RESID 152 (S): HA 4.834 4.834 4.812 0.022 RESID 152 (S): CA 54.771 54.771 56.652 -1.881 RESID 152 (S): CB 62.761 62.761 65.291 -2.530 RESID 152 (S): H 9.052 9.052 8.756 0.296 RESID 153 (S): N 120.787 120.787 116.008 4.779 RESID 153 (S): HA 4.930 4.930 4.696 0.234 RESID 153 (S): CA 55.479 55.479 57.839 -2.360 RESID 153 (S): CB 61.137 61.137 63.337 -2.200 RESID 153 (S): H 8.783 8.783 8.758 0.025 RESID 154 (S): N 117.808 117.808 116.158 1.650 RESID 154 (S): HA 4.555 4.555 4.736 -0.181 RESID 154 (S): CA 54.084 54.084 57.580 -3.496 RESID 154 (S): CB 60.141 60.141 64.555 -4.414 RESID 154 (S): H 8.300 8.300 7.642 0.658 RESID 155 (C): N 125.978 125.978 125.404 0.574 RESID 155 (C): HA 4.372 4.372 4.440 -0.068 RESID 155 (C): CA 55.638 55.638 59.921 -4.283 RESID 155 (C): CB 37.300 37.300 25.060 12.240 RESID 155 (C): H 8.668 8.668 8.696 -0.028 RESID 156 (V): N 129.527 129.527 124.382 5.145 RESID 156 (V): HA 4.165 4.165 4.331 -0.166 RESID 156 (V): CA 58.943 58.943 60.755 -1.812 RESID 156 (V): CB 30.381 30.381 35.173 -4.792 RESID 156 (V): H 8.239 8.239 7.993 0.246 RESID 157 (A): N 130.280 130.280 126.661 3.619 RESID 157 (A): HA 4.142 4.142 4.766 -0.624 RESID 157 (A): CA 49.047 49.047 51.873 -2.826 RESID 157 (A): CB 16.567 16.567 18.684 -2.117 RESID 157 (A): H 8.414 8.414 8.482 -0.068 RESID 158 (T): N 115.127 115.127 115.900 -0.773 RESID 158 (T): HA 4.214 4.214 4.319 -0.105 RESID 158 (T): CA 59.207 59.207 62.610 -3.403 RESID 158 (T): CB 66.814 66.814 69.978 -3.164 RESID 158 (T): H 8.219 8.219 8.048 0.171 RESID 159 (D): N 125.274 125.274 126.784 -1.510 RESID 159 (D): HA 4.858 4.858 5.132 -0.274 RESID 159 (D): CA 49.315 49.315 51.594 -2.279 RESID 159 (D): CB 38.260 38.260 42.075 -3.815 RESID 159 (D): H 8.548 8.548 8.630 -0.082 RESID 160 (P): HA 4.380 4.380 4.496 -0.116 RESID 160 (P): CA 61.319 61.319 63.889 -2.570 RESID 160 (P): CB 29.002 29.002 31.907 -2.905 RESID 161 (D): N 116.981 116.981 118.388 -1.407 RESID 161 (D): HA 4.709 4.709 4.566 0.143 RESID 161 (D): CA 51.383 51.383 55.260 -3.877 RESID 161 (D): CB 37.609 37.609 40.469 -2.860 RESID 161 (D): H 8.402 8.402 7.942 0.460 RESID 162 (S): N 115.678 115.678 110.753 4.925 RESID 162 (S): HA 4.477 4.477 4.074 0.403 RESID 162 (S): CA 55.371 55.371 59.133 -3.762 RESID 162 (S): CB 60.763 60.763 62.323 -1.560 RESID 162 (S): H 7.865 7.865 7.713 0.152 RESID 163 (I): N 122.425 122.425 119.344 3.081 RESID 163 (I): HA 4.190 4.190 4.072 0.118 RESID 163 (I): CA 58.539 58.539 61.784 -3.245 RESID 163 (I): CB 35.563 35.563 37.613 -2.050 RESID 163 (I): H 8.098 8.098 7.987 0.111 RESID 164 (G): N 112.830 112.830 106.826 6.004 RESID 164 (G): CA 42.342 42.342 44.671 -2.329 RESID 164 (G): H 8.564 8.564 7.903 0.661 RESID 165 (A): N 123.606 123.606 120.408 3.198 RESID 165 (A): HA 4.318 4.318 4.002 0.316 RESID 165 (A): CA 49.188 49.188 53.040 -3.852 RESID 165 (A): CB 16.158 16.158 17.403 -1.245 RESID 165 (A): H 7.901 7.901 8.273 -0.372 RESID 166 (A): N 122.736 122.736 118.917 3.819 RESID 166 (A): HA 4.232 4.232 4.135 0.097 RESID 166 (A): CA 49.778 49.778 52.982 -3.204 RESID 166 (A): CB 16.171 16.171 19.700 -3.529 RESID 166 (A): H 8.243 8.243 8.035 0.208 RESID 167 (H): N 114.237 114.237 118.248 -4.011 RESID 167 (H): HA 4.987 4.987 4.627 0.360 RESID 167 (H): CA 51.148 51.148 54.364 -3.216 RESID 167 (H): CB 27.221 27.221 29.907 -2.686 RESID 167 (H): H 7.931 7.931 7.560 0.371 RESID 168 (L): N 123.034 123.034 127.160 -4.126 RESID 168 (L): HA 4.480 4.480 4.555 -0.075 RESID 168 (L): CA 52.044 52.044 54.921 -2.877 RESID 168 (L): CB 40.719 40.719 43.571 -2.852 RESID 168 (L): H 8.371 8.371 8.305 0.066 RESID 169 (I): N 121.493 121.493 123.878 -2.385 RESID 169 (I): HA 4.907 4.907 4.923 -0.016 RESID 169 (I): CA 56.856 56.856 60.287 -3.431 RESID 169 (I): CB 37.464 37.464 39.006 -1.542 RESID 169 (I): H 8.097 8.097 8.470 -0.373 RESID 170 (F): N 125.500 125.500 129.039 -3.539 RESID 170 (F): HA 4.930 4.930 4.721 0.209 RESID 170 (F): CA 52.803 52.803 56.934 -4.131 RESID 170 (F): CB 38.773 38.773 40.385 -1.612 RESID 170 (F): H 9.246 9.246 8.300 0.946 RESID 171 (C): N 118.630 118.630 118.746 -0.116 RESID 171 (C): HA 5.361 5.361 5.362 -0.002 RESID 171 (C): CA 49.869 49.869 55.691 -5.822 RESID 171 (C): CB 42.371 42.371 29.663 12.708 RESID 171 (C): H 8.577 8.577 8.432 0.145 RESID 172 (C): N 118.255 118.255 116.211 2.044 RESID 172 (C): HA 4.459 4.459 4.726 -0.267 RESID 172 (C): CA 51.892 51.892 57.504 -5.612 RESID 172 (C): CB 41.131 41.131 29.250 11.881 RESID 172 (C): H 8.679 8.679 8.376 0.303 RESID 173 (F): N 119.428 119.428 119.060 0.368 RESID 173 (F): HA 5.148 5.148 5.002 0.146 RESID 173 (F): CA 55.243 55.243 57.898 -2.655 RESID 173 (F): CB 37.440 37.440 40.174 -2.734 RESID 173 (F): H 8.810 8.810 8.512 0.298 RESID 174 (R): N 119.247 119.247 120.182 -0.935 RESID 174 (R): HA 4.774 4.774 4.621 0.153 RESID 174 (R): CA 51.136 51.136 54.993 -3.857 RESID 174 (R): CB 31.229 31.229 34.008 -2.779 RESID 174 (R): H 7.450 7.450 7.827 -0.377 RESID 175 (D): N 119.844 119.844 123.432 -3.588 RESID 175 (D): HA 4.846 4.846 4.829 0.017 RESID 175 (D): CA 52.514 52.514 55.358 -2.844 RESID 175 (D): CB 38.535 38.535 40.429 -1.894 RESID 175 (D): H 8.290 8.290 8.615 -0.325 RESID 176 (L): N 114.448 114.448 119.036 -4.588 RESID 176 (L): HA 3.344 3.344 3.971 -0.627 RESID 176 (L): CA 52.139 52.139 55.135 -2.996 RESID 176 (L): CB 33.886 33.886 38.795 -4.909 RESID 176 (L): H 9.298 9.298 8.771 0.527 RESID 177 (C): N 112.101 112.101 115.405 -3.304 RESID 177 (C): HA 4.547 4.547 4.239 0.308 RESID 177 (C): CA 53.532 53.532 60.065 -6.533 RESID 177 (C): CB 41.582 41.582 27.164 14.418 RESID 177 (C): H 7.834 7.834 8.113 -0.279 RESID 178 (N): N 122.157 122.157 116.124 6.033 RESID 178 (N): HA 4.778 4.778 4.737 0.041 RESID 178 (N): CA 49.564 49.564 52.255 -2.691 RESID 178 (N): CB 33.138 33.138 40.970 -7.832 RESID 178 (N): H 9.014 9.014 7.876 1.138 RESID 179 (S): N 109.444 109.444 112.585 -3.141 RESID 179 (S): HA 3.945 3.945 4.006 -0.061 RESID 179 (S): CA 55.092 55.092 58.225 -3.133 RESID 179 (S): CB 59.118 59.118 63.304 -4.186 RESID 179 (S): H 7.482 7.482 8.355 -0.873 RESID 180 (E): N 120.035 120.035 122.485 -2.450 RESID 180 (E): HA 4.359 4.359 4.098 0.261 RESID 180 (E): CA 52.226 52.226 57.951 -5.725 RESID 180 (E): CB 28.439 28.439 30.124 -1.685 RESID 180 (E): H 7.936 7.936 8.717 -0.781 N HA C CA CB H RESID 102 (K): -5.769 0.017 ----- -3.758 -3.087 -0.762 RESID 103 (C): -4.395 0.174 ----- -9.271 7.597 -0.022 RESID 104 (Y): -1.752 0.553 ----- -3.390 -2.276 -0.516 RESID 105 (T): -2.829 -0.149 ----- -2.672 -1.307 0.863 RESID 106 (C): -13.968 0.134 ----- -2.756 13.797 -0.278 RESID 107 (K): -0.071 0.158 ----- -4.075 -2.141 -0.092 RESID 108 (E): 2.350 0.019 ----- -4.543 -5.094 -0.192 RESID 109 (P): ----- 0.119 ----- -3.509 -1.996 ----- RESID 110 (M): 1.548 0.351 ----- -4.086 0.967 0.659 RESID 111 (T): 1.384 0.160 ----- -3.808 -2.778 0.248 RESID 112 (S): -2.098 -0.366 ----- -1.719 -3.545 0.015 RESID 113 (A): -4.575 -0.304 ----- -2.890 -3.642 0.806 RESID 114 (S): 0.667 0.048 ----- -2.832 -2.739 0.029 RESID 115 (C): -0.025 0.373 ----- -5.348 14.718 -1.217 RESID 116 (R): -0.194 -0.332 ----- -4.182 -3.378 -0.327 RESID 117 (T): 0.919 -0.467 ----- 0.603 -6.480 0.198 RESID 118 (I): 6.556 0.287 ----- -1.627 -1.604 0.345 RESID 119 (T): 3.333 -0.098 ----- -2.502 -3.125 0.504 RESID 120 (R): 1.075 -0.386 ----- -2.203 -3.771 0.071 RESID 121 (C): 2.235 0.338 ----- -9.668 5.408 0.012 RESID 122 (K): -1.022 0.038 ----- -2.435 -4.654 0.218 RESID 123 (P): ----- -0.158 ----- -1.709 -3.274 ----- RESID 124 (E): -5.000 -0.046 ----- -2.796 -3.677 0.384 RESID 125 (D): 1.696 -0.220 ----- -1.481 -4.574 -0.053 RESID 126 (T): 0.316 -0.020 ----- -3.413 -1.654 0.156 RESID 127 (A): 0.431 0.331 ----- -3.089 -0.034 0.800 RESID 128 (C): -4.027 0.781 ----- -9.247 4.375 0.500 RESID 129 (M): 5.725 0.550 ----- -3.207 -2.187 0.371 RESID 130 (T): 2.496 0.229 ----- -2.183 -3.439 0.354 RESID 131 (T): 2.308 0.335 ----- -3.544 -2.518 0.884 RESID 132 (L): 3.680 -0.071 ----- -1.551 -2.476 0.738 RESID 133 (V): 2.302 -0.163 ----- -3.683 -3.276 0.022 RESID 134 (T): 3.482 -0.098 ----- -3.088 -5.255 0.307 RESID 135 (V): 0.694 0.059 ----- -4.100 -2.866 0.046 RESID 136 (E): 0.387 0.100 ----- -3.278 -2.165 0.232 RESID 137 (A): -4.202 0.201 ----- -2.406 -2.772 0.211 RESID 138 (E): -3.453 0.634 ----- -3.757 -2.204 -0.191 RESID 139 (Y): 3.984 -0.608 ----- -2.635 -1.552 0.447 RESID 140 (P): ----- -1.196 ----- -2.554 -2.538 ----- RESID 141 (F): 8.271 -0.136 ----- -2.918 -4.279 0.724 RESID 142 (N): 1.958 -0.057 ----- -2.887 -4.299 0.892 RESID 143 (Q): 2.452 -0.013 ----- -3.790 -2.904 -0.506 RESID 144 (S): -0.120 0.047 ----- -2.292 -3.290 0.646 RESID 145 (P): ----- -0.213 ----- -2.991 -2.942 ----- RESID 146 (V): -0.902 0.228 ----- -5.964 -2.363 -0.038 RESID 147 (V): 6.519 0.582 ----- -4.520 -2.781 1.729 RESID 148 (T): -8.174 0.126 ----- -2.282 -2.842 0.348 RESID 149 (R): -7.368 0.715 ----- -3.668 1.149 -1.139 RESID 150 (S): -4.299 0.043 ----- -2.427 -3.846 -0.238 RESID 151 (C): -0.616 0.675 ----- -4.079 14.875 -0.292 RESID 152 (S): -1.103 0.022 ----- -1.881 -2.530 0.296 RESID 153 (S): 4.779 0.234 ----- -2.360 -2.200 0.025 RESID 154 (S): 1.650 -0.181 ----- -3.496 -4.414 0.658 RESID 155 (C): 0.574 -0.068 ----- -4.283 12.240 -0.028 RESID 156 (V): 5.145 -0.166 ----- -1.812 -4.792 0.246 RESID 157 (A): 3.619 -0.624 ----- -2.826 -2.117 -0.068 RESID 158 (T): -0.773 -0.105 ----- -3.403 -3.164 0.171 RESID 159 (D): -1.510 -0.274 ----- -2.279 -3.815 -0.082 RESID 160 (P): ----- -0.116 ----- -2.570 -2.905 ----- RESID 161 (D): -1.407 0.143 ----- -3.877 -2.860 0.460 RESID 162 (S): 4.925 0.403 ----- -3.762 -1.560 0.152 RESID 163 (I): 3.081 0.118 ----- -3.245 -2.050 0.111 RESID 164 (G): 6.004 ----- ----- -2.329 ----- 0.661 RESID 165 (A): 3.198 0.316 ----- -3.852 -1.245 -0.372 RESID 166 (A): 3.819 0.097 ----- -3.204 -3.529 0.208 RESID 167 (H): -4.011 0.360 ----- -3.216 -2.686 0.371 RESID 168 (L): -4.126 -0.075 ----- -2.877 -2.852 0.066 RESID 169 (I): -2.385 -0.016 ----- -3.431 -1.542 -0.373 RESID 170 (F): -3.539 0.209 ----- -4.131 -1.612 0.946 RESID 171 (C): -0.116 -0.002 ----- -5.822 12.708 0.145 RESID 172 (C): 2.044 -0.267 ----- -5.612 11.881 0.303 RESID 173 (F): 0.368 0.146 ----- -2.655 -2.734 0.298 RESID 174 (R): -0.935 0.153 ----- -3.857 -2.779 -0.377 RESID 175 (D): -3.588 0.017 ----- -2.844 -1.894 -0.325 RESID 176 (L): -4.588 -0.627 ----- -2.996 -4.909 0.527 RESID 177 (C): -3.304 0.308 ----- -6.533 14.418 -0.279 RESID 178 (N): 6.033 0.041 ----- -2.691 -7.832 1.138 RESID 179 (S): -3.141 -0.061 ----- -3.133 -4.186 -0.873 RESID 180 (E): -2.450 0.261 ----- -5.725 -1.685 -0.781 DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 75 Average Difference: -0.059 +/- 3.893 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 81 Average Difference: -0.049 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.806 ppm Count: 80 Average Difference: 3.446 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 5.163 ppm Count: 79 Average Difference: 1.085 +/- 5.080 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 75 Average Difference: -0.149 +/- 0.507 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.204 1.658 RESID 101 (L): HA 4.634 4.634 4.595 0.039 RESID 101 (L): CA 51.876 51.876 54.634 -2.758 RESID 101 (L): CB 42.021 42.021 42.334 -0.312 RESID 101 (L): H 8.754 8.754 8.811 -0.057 RESID 102 (K): N 121.006 121.006 126.101 -5.095 RESID 102 (K): HA 5.261 5.261 5.153 0.108 RESID 102 (K): CA 51.592 51.592 55.021 -3.429 RESID 102 (K): CB 32.019 32.019 34.594 -2.575 RESID 102 (K): H 7.879 7.879 8.665 -0.786 RESID 103 (C): N 117.708 117.708 121.335 -3.627 RESID 103 (C): HA 4.946 4.946 4.733 0.213 RESID 103 (C): CA 48.998 48.998 58.322 -9.324 RESID 103 (C): CB 38.912 38.912 30.692 8.220 RESID 103 (C): H 8.427 8.427 8.655 -0.228 RESID 104 (Y): N 121.098 121.098 123.508 -2.410 RESID 104 (Y): HA 5.136 5.136 4.773 0.363 RESID 104 (Y): CA 55.542 55.542 58.521 -2.979 RESID 104 (Y): CB 34.783 34.783 37.185 -2.402 RESID 104 (Y): H 8.442 8.442 9.221 -0.779 RESID 105 (T): N 110.634 110.634 115.298 -4.664 RESID 105 (T): HA 4.624 4.624 4.674 -0.050 RESID 105 (T): CA 57.375 57.375 60.172 -2.797 RESID 105 (T): CB 70.082 70.082 71.140 -1.058 RESID 105 (T): H 9.312 9.312 8.302 1.010 RESID 106 (C): N 109.134 109.134 125.779 -16.645 RESID 106 (C): HA 4.842 4.842 4.714 0.128 RESID 106 (C): CA 54.234 54.234 56.519 -2.284 RESID 106 (C): CB 43.098 43.098 29.560 13.538 RESID 106 (C): H 8.260 8.260 8.446 -0.186 RESID 107 (K): N 120.821 120.821 121.830 -1.009 RESID 107 (K): HA 4.368 4.368 4.262 0.106 RESID 107 (K): CA 54.209 54.209 57.896 -3.687 RESID 107 (K): CB 30.567 30.567 32.808 -2.241 RESID 107 (K): H 8.624 8.624 8.728 -0.104 RESID 108 (E): N 118.533 118.533 118.858 -0.325 RESID 108 (E): HA 4.728 4.728 4.707 0.021 RESID 108 (E): CA 49.712 49.712 53.509 -3.797 RESID 108 (E): CB 27.002 27.002 29.525 -2.523 RESID 108 (E): H 7.627 7.627 8.244 -0.617 RESID 109 (P): HA 4.557 4.557 4.409 0.148 RESID 109 (P): CA 59.633 59.633 64.166 -4.533 RESID 109 (P): CB 28.572 28.572 32.236 -3.664 RESID 110 (M): N 122.942 122.942 115.367 7.575 RESID 110 (M): HA 4.827 4.827 4.500 0.327 RESID 110 (M): CA 51.502 51.502 56.015 -4.513 RESID 110 (M): CB 34.636 34.636 33.322 1.314 RESID 110 (M): H 9.017 9.017 7.689 1.328 RESID 111 (T): N 110.520 110.520 113.571 -3.051 RESID 111 (T): HA 4.540 4.540 4.336 0.204 RESID 111 (T): CA 59.003 59.003 62.106 -3.103 RESID 111 (T): CB 66.636 66.636 69.764 -3.128 RESID 111 (T): H 8.300 8.300 7.556 0.744 RESID 112 (S): N 115.512 115.512 118.097 -2.585 RESID 112 (S): HA 3.884 3.884 4.339 -0.455 RESID 112 (S): CA 57.909 57.909 59.127 -1.218 RESID 112 (S): CB 59.416 59.416 63.149 -3.733 RESID 112 (S): H 8.800 8.800 8.568 0.232 RESID 113 (A): N 118.939 118.939 124.823 -5.884 RESID 113 (A): HA 4.011 4.011 4.329 -0.318 RESID 113 (A): CA 51.061 51.061 51.783 -0.722 RESID 113 (A): CB 15.544 15.544 19.341 -3.797 RESID 113 (A): H 8.331 8.331 7.767 0.564 RESID 114 (S): N 110.843 110.843 113.629 -2.786 RESID 114 (S): HA 4.515 4.515 4.404 0.111 RESID 114 (S): CA 55.891 55.891 58.986 -3.095 RESID 114 (S): CB 61.376 61.376 63.342 -1.966 RESID 114 (S): H 7.561 7.561 8.200 -0.639 RESID 115 (C): N 124.537 124.537 125.257 -0.720 RESID 115 (C): HA 5.081 5.081 4.674 0.407 RESID 115 (C): CA 53.227 53.227 58.347 -5.120 RESID 115 (C): CB 41.064 41.064 25.768 15.296 RESID 115 (C): H 7.576 7.576 8.792 -1.216 RESID 116 (R): N 121.872 121.872 125.506 -3.634 RESID 116 (R): HA 4.495 4.495 4.599 -0.104 RESID 116 (R): CA 51.903 51.903 56.409 -4.506 RESID 116 (R): CB 28.608 28.608 31.514 -2.906 RESID 116 (R): H 7.869 7.869 8.318 -0.449 RESID 117 (T): N 119.541 119.541 117.963 1.578 RESID 117 (T): HA 4.311 4.311 4.675 -0.364 RESID 117 (T): CA 61.472 61.472 60.524 0.948 RESID 117 (T): CB 65.543 65.543 71.957 -6.414 RESID 117 (T): H 8.309 8.309 8.202 0.107 RESID 118 (I): N 129.953 129.953 124.341 5.612 RESID 118 (I): HA 3.924 3.924 3.795 0.129 RESID 118 (I): CA 60.351 60.351 61.767 -1.416 RESID 118 (I): CB 34.735 34.735 37.729 -2.994 RESID 118 (I): H 8.949 8.949 8.653 0.296 RESID 119 (T): N 126.753 126.753 123.671 3.082 RESID 119 (T): HA 4.475 4.475 4.644 -0.169 RESID 119 (T): CA 58.200 58.200 60.517 -2.317 RESID 119 (T): CB 67.794 67.794 71.414 -3.620 RESID 119 (T): H 8.711 8.711 8.396 0.315 RESID 120 (R): N 126.298 126.298 125.000 1.298 RESID 120 (R): HA 4.293 4.293 4.526 -0.233 RESID 120 (R): CA 53.380 53.380 55.738 -2.358 RESID 120 (R): CB 26.640 26.640 30.406 -3.766 RESID 120 (R): H 8.549 8.549 8.509 0.040 RESID 121 (C): N 125.959 125.959 123.702 2.257 RESID 121 (C): HA 4.774 4.774 4.435 0.339 RESID 121 (C): CA 48.887 48.887 58.481 -9.594 RESID 121 (C): CB 33.669 33.669 28.361 5.308 RESID 121 (C): H 8.747 8.747 8.652 0.095 RESID 122 (K): N 119.892 119.892 120.433 -0.541 RESID 122 (K): HA 4.489 4.489 4.438 0.051 RESID 122 (K): CA 52.781 52.781 55.029 -2.248 RESID 122 (K): CB 27.458 27.458 32.435 -4.977 RESID 122 (K): H 8.576 8.576 8.370 0.206 RESID 123 (P): HA 4.249 4.249 4.403 -0.154 RESID 123 (P): CA 63.009 63.009 64.634 -1.625 RESID 123 (P): CB 28.688 28.688 32.026 -3.338 RESID 124 (E): N 112.877 112.877 117.789 -4.912 RESID 124 (E): HA 4.222 4.222 4.230 -0.008 RESID 124 (E): CA 54.020 54.020 56.714 -2.694 RESID 124 (E): CB 25.773 25.773 29.646 -3.873 RESID 124 (E): H 8.892 8.892 8.374 0.518 RESID 125 (D): N 120.983 120.983 118.841 2.142 RESID 125 (D): HA 4.514 4.514 4.765 -0.251 RESID 125 (D): CA 53.162 53.162 54.767 -1.605 RESID 125 (D): CB 37.075 37.075 42.080 -5.005 RESID 125 (D): H 7.675 7.675 7.385 0.290 RESID 126 (T): N 110.714 110.714 109.256 1.458 RESID 126 (T): HA 4.445 4.445 4.499 -0.054 RESID 126 (T): CA 57.795 57.795 61.189 -3.394 RESID 126 (T): CB 68.080 68.080 70.055 -1.975 RESID 126 (T): H 8.139 8.139 7.946 0.193 RESID 127 (A): N 123.060 123.060 122.353 0.707 RESID 127 (A): HA 4.969 4.969 4.766 0.203 RESID 127 (A): CA 47.826 47.826 50.926 -3.100 RESID 127 (A): CB 21.011 21.011 21.399 -0.388 RESID 127 (A): H 8.408 8.408 7.628 0.780 RESID 128 (C): N 115.816 115.816 118.985 -3.169 RESID 128 (C): HA 5.405 5.405 4.659 0.746 RESID 128 (C): CA 49.138 49.138 58.784 -9.646 RESID 128 (C): CB 33.728 33.728 29.727 4.001 RESID 128 (C): H 8.764 8.764 8.312 0.452 RESID 129 (M): N 126.078 126.078 120.258 5.820 RESID 129 (M): HA 5.485 5.485 4.903 0.582 RESID 129 (M): CA 51.630 51.630 54.825 -3.195 RESID 129 (M): CB 35.308 35.308 37.446 -2.138 RESID 129 (M): H 9.366 9.366 8.915 0.451 RESID 130 (T): N 123.706 123.706 121.140 2.566 RESID 130 (T): HA 5.177 5.177 4.776 0.401 RESID 130 (T): CA 59.260 59.260 61.577 -2.317 RESID 130 (T): CB 68.549 68.549 71.927 -3.377 RESID 130 (T): H 8.903 8.903 8.485 0.418 RESID 131 (T): N 123.644 123.644 121.658 1.986 RESID 131 (T): HA 5.110 5.110 4.987 0.123 RESID 131 (T): CA 58.370 58.370 62.211 -3.841 RESID 131 (T): CB 66.519 66.519 70.243 -3.724 RESID 131 (T): H 9.284 9.284 8.466 0.818 RESID 132 (L): N 128.357 128.357 130.326 -1.969 RESID 132 (L): HA 4.783 4.783 4.701 0.082 RESID 132 (L): CA 51.904 51.904 52.885 -0.981 RESID 132 (L): CB 40.772 40.772 44.409 -3.637 RESID 132 (L): H 9.113 9.113 9.048 0.065 RESID 133 (V): N 126.345 126.345 124.376 1.969 RESID 133 (V): HA 4.117 4.117 4.478 -0.361 RESID 133 (V): CA 59.945 59.945 60.613 -0.668 RESID 133 (V): CB 29.536 29.536 30.579 -1.043 RESID 133 (V): H 8.634 8.634 8.257 0.377 RESID 134 (T): N 116.526 116.526 119.760 -3.234 RESID 134 (T): HA 4.470 4.470 4.131 0.339 RESID 134 (T): CA 58.365 58.365 63.477 -5.112 RESID 134 (T): CB 66.576 66.576 69.020 -2.444 RESID 134 (T): H 7.962 7.962 8.416 -0.454 RESID 135 (V): N 121.426 121.426 122.643 -1.217 RESID 135 (V): HA 4.285 4.285 4.057 0.228 RESID 135 (V): CA 58.622 58.622 61.691 -3.070 RESID 135 (V): CB 30.236 30.236 32.215 -1.979 RESID 135 (V): H 8.161 8.161 7.592 0.569 RESID 136 (E): N 123.625 123.625 124.858 -1.233 RESID 136 (E): HA 4.347 4.347 4.139 0.208 RESID 136 (E): CA 53.312 53.312 56.152 -2.840 RESID 136 (E): CB 26.839 26.839 30.003 -3.164 RESID 136 (E): H 8.417 8.417 8.215 0.202 RESID 137 (A): N 125.048 125.048 122.762 2.286 RESID 137 (A): HA 4.443 4.443 4.243 0.200 RESID 137 (A): CA 49.144 49.144 51.589 -2.445 RESID 137 (A): CB 16.981 16.981 19.843 -2.862 RESID 137 (A): H 8.310 8.310 7.852 0.458 RESID 138 (E): N 118.662 118.662 123.226 -4.564 RESID 138 (E): HA 4.449 4.449 3.825 0.624 RESID 138 (E): CA 52.265 52.265 56.122 -3.857 RESID 138 (E): CB 28.150 28.150 30.164 -2.014 RESID 138 (E): H 8.108 8.108 8.177 -0.069 RESID 139 (Y): N 123.909 123.909 118.400 5.509 RESID 139 (Y): HA 4.102 4.102 4.785 -0.683 RESID 139 (Y): CA 53.598 53.598 56.205 -2.607 RESID 139 (Y): CB 36.271 36.271 37.492 -1.221 RESID 139 (Y): H 8.372 8.372 7.733 0.639 RESID 140 (P): HA 3.394 3.394 4.944 -1.550 RESID 140 (P): CA 60.263 60.263 63.391 -3.128 RESID 140 (P): CB 29.852 29.852 32.711 -2.859 RESID 141 (F): N 123.353 123.353 118.542 4.811 RESID 141 (F): HA 4.536 4.536 4.772 -0.236 RESID 141 (F): CA 55.133 55.133 56.279 -1.146 RESID 141 (F): CB 35.108 35.108 39.568 -4.460 RESID 141 (F): H 8.304 8.304 8.227 0.077 RESID 142 (N): N 118.075 118.075 118.871 -0.796 RESID 142 (N): HA 4.660 4.660 4.690 -0.030 RESID 142 (N): CA 50.245 50.245 51.690 -1.445 RESID 142 (N): CB 35.363 35.363 39.462 -4.099 RESID 142 (N): H 8.285 8.285 8.568 -0.283 RESID 143 (Q): N 119.628 119.628 116.334 3.294 RESID 143 (Q): HA 4.380 4.380 4.166 0.214 RESID 143 (Q): CA 52.792 52.792 56.850 -4.059 RESID 143 (Q): CB 26.579 26.579 28.934 -2.355 RESID 143 (Q): H 8.156 8.156 8.386 -0.230 RESID 144 (S): N 117.221 117.221 115.865 1.356 RESID 144 (S): HA 4.830 4.830 4.825 0.005 RESID 144 (S): CA 53.218 53.218 56.725 -3.507 RESID 144 (S): CB 60.633 60.633 63.748 -3.115 RESID 144 (S): H 8.248 8.248 7.964 0.284 RESID 145 (P): HA 4.476 4.476 4.430 0.046 RESID 145 (P): CA 60.083 60.083 62.665 -2.582 RESID 145 (P): CB 29.352 29.352 32.364 -3.012 RESID 146 (V): N 120.050 120.050 120.855 -0.805 RESID 146 (V): HA 4.305 4.305 4.278 0.027 RESID 146 (V): CA 58.265 58.265 61.336 -3.071 RESID 146 (V): CB 30.081 30.081 33.343 -3.263 RESID 146 (V): H 8.218 8.218 8.335 -0.117 RESID 147 (V): N 117.271 117.271 121.616 -4.345 RESID 147 (V): HA 5.691 5.691 4.825 0.866 RESID 147 (V): CA 55.388 55.388 60.028 -4.640 RESID 147 (V): CB 32.761 32.761 35.703 -2.942 RESID 147 (V): H 9.077 9.077 8.105 0.972 RESID 148 (T): N 107.103 107.103 117.803 -10.700 RESID 148 (T): HA 4.906 4.906 4.596 0.310 RESID 148 (T): CA 58.020 58.020 61.054 -3.034 RESID 148 (T): CB 67.765 67.765 69.004 -1.239 RESID 148 (T): H 8.442 8.442 8.186 0.256 RESID 149 (R): N 120.370 120.370 129.306 -8.936 RESID 149 (R): HA 5.631 5.631 4.711 0.920 RESID 149 (R): CA 51.979 51.979 55.919 -3.941 RESID 149 (R): CB 33.261 33.261 32.277 0.984 RESID 149 (R): H 7.623 7.623 8.486 -0.863 RESID 150 (S): N 113.789 113.789 119.048 -5.259 RESID 150 (S): HA 4.790 4.790 4.750 0.040 RESID 150 (S): CA 54.647 54.647 56.331 -1.684 RESID 150 (S): CB 63.412 63.412 66.368 -2.956 RESID 150 (S): H 8.709 8.709 8.817 -0.108 RESID 151 (C): N 120.824 120.824 121.705 -0.881 RESID 151 (C): HA 5.141 5.141 4.516 0.625 RESID 151 (C): CA 55.095 55.095 60.147 -5.052 RESID 151 (C): CB 42.021 42.021 28.142 13.880 RESID 151 (C): H 8.473 8.473 8.742 -0.269 RESID 152 (S): N 115.253 115.253 115.572 -0.319 RESID 152 (S): HA 4.834 4.834 4.683 0.151 RESID 152 (S): CA 54.771 54.771 56.995 -2.224 RESID 152 (S): CB 62.761 62.761 64.945 -2.184 RESID 152 (S): H 9.052 9.052 8.821 0.231 RESID 153 (S): N 120.787 120.787 117.302 3.485 RESID 153 (S): HA 4.930 4.930 4.707 0.223 RESID 153 (S): CA 55.479 55.479 58.237 -2.758 RESID 153 (S): CB 61.137 61.137 63.133 -1.996 RESID 153 (S): H 8.783 8.783 8.740 0.043 RESID 154 (S): N 117.808 117.808 116.323 1.485 RESID 154 (S): HA 4.555 4.555 4.667 -0.112 RESID 154 (S): CA 54.084 54.084 57.802 -3.718 RESID 154 (S): CB 60.141 60.141 64.087 -3.946 RESID 154 (S): H 8.300 8.300 7.624 0.676 RESID 155 (C): N 125.978 125.978 125.274 0.704 RESID 155 (C): HA 4.372 4.372 4.326 0.046 RESID 155 (C): CA 55.638 55.638 59.325 -3.687 RESID 155 (C): CB 37.300 37.300 24.721 12.579 RESID 155 (C): H 8.668 8.668 8.461 0.207 RESID 156 (V): N 129.527 129.527 125.069 4.458 RESID 156 (V): HA 4.165 4.165 4.397 -0.232 RESID 156 (V): CA 58.943 58.943 61.213 -2.270 RESID 156 (V): CB 30.381 30.381 34.690 -4.309 RESID 156 (V): H 8.239 8.239 7.720 0.519 RESID 157 (A): N 130.280 130.280 129.357 0.923 RESID 157 (A): HA 4.142 4.142 4.392 -0.250 RESID 157 (A): CA 49.047 49.047 52.691 -3.644 RESID 157 (A): CB 16.567 16.567 18.236 -1.669 RESID 157 (A): H 8.414 8.414 8.301 0.113 RESID 158 (T): N 115.127 115.127 118.170 -3.043 RESID 158 (T): HA 4.214 4.214 4.310 -0.096 RESID 158 (T): CA 59.207 59.207 61.637 -2.430 RESID 158 (T): CB 66.814 66.814 71.520 -4.706 RESID 158 (T): H 8.219 8.219 7.934 0.285 RESID 159 (D): N 125.274 125.274 124.868 0.406 RESID 159 (D): HA 4.858 4.858 4.723 0.135 RESID 159 (D): CA 49.315 49.315 52.579 -3.264 RESID 159 (D): CB 38.260 38.260 41.479 -3.219 RESID 159 (D): H 8.548 8.548 8.526 0.022 RESID 160 (P): HA 4.380 4.380 4.331 0.049 RESID 160 (P): CA 61.319 61.319 64.133 -2.814 RESID 160 (P): CB 29.002 29.002 32.006 -3.004 RESID 161 (D): N 116.981 116.981 117.437 -0.456 RESID 161 (D): HA 4.709 4.709 4.597 0.112 RESID 161 (D): CA 51.383 51.383 54.200 -2.817 RESID 161 (D): CB 37.609 37.609 40.521 -2.912 RESID 161 (D): H 8.402 8.402 8.346 0.056 RESID 162 (S): N 115.678 115.678 112.137 3.541 RESID 162 (S): HA 4.477 4.477 4.073 0.404 RESID 162 (S): CA 55.371 55.371 58.818 -3.447 RESID 162 (S): CB 60.763 60.763 62.831 -2.068 RESID 162 (S): H 7.865 7.865 8.217 -0.352 RESID 163 (I): N 122.425 122.425 118.418 4.007 RESID 163 (I): HA 4.190 4.190 4.180 0.010 RESID 163 (I): CA 58.539 58.539 61.938 -3.399 RESID 163 (I): CB 35.563 35.563 37.607 -2.044 RESID 163 (I): H 8.098 8.098 7.824 0.274 RESID 164 (G): N 112.830 112.830 107.580 5.250 RESID 164 (G): CA 42.342 42.342 43.993 -1.651 RESID 164 (G): H 8.564 8.564 8.113 0.451 RESID 165 (A): N 123.606 123.606 121.473 2.133 RESID 165 (A): HA 4.318 4.318 4.000 0.318 RESID 165 (A): CA 49.188 49.188 52.690 -3.502 RESID 165 (A): CB 16.158 16.158 18.056 -1.898 RESID 165 (A): H 7.901 7.901 7.766 0.135 RESID 166 (A): N 122.736 122.736 120.644 2.092 RESID 166 (A): HA 4.232 4.232 4.354 -0.122 RESID 166 (A): CA 49.778 49.778 50.775 -0.997 RESID 166 (A): CB 16.171 16.171 17.874 -1.703 RESID 166 (A): H 8.243 8.243 8.039 0.204 RESID 167 (H): N 114.237 114.237 120.023 -5.786 RESID 167 (H): HA 4.987 4.987 4.563 0.424 RESID 167 (H): CA 51.148 51.148 59.388 -8.240 RESID 167 (H): CB 27.221 27.221 30.374 -3.153 RESID 167 (H): H 7.931 7.931 7.718 0.213 RESID 168 (L): N 123.034 123.034 120.257 2.777 RESID 168 (L): HA 4.480 4.480 4.582 -0.102 RESID 168 (L): CA 52.044 52.044 54.688 -2.644 RESID 168 (L): CB 40.719 40.719 41.381 -0.662 RESID 168 (L): H 8.371 8.371 7.672 0.699 RESID 169 (I): N 121.493 121.493 125.400 -3.907 RESID 169 (I): HA 4.907 4.907 4.968 -0.061 RESID 169 (I): CA 56.856 56.856 60.447 -3.591 RESID 169 (I): CB 37.464 37.464 39.148 -1.684 RESID 169 (I): H 8.097 8.097 8.576 -0.479 RESID 170 (F): N 125.500 125.500 129.076 -3.576 RESID 170 (F): HA 4.930 4.930 4.798 0.132 RESID 170 (F): CA 52.803 52.803 56.833 -4.030 RESID 170 (F): CB 38.773 38.773 40.899 -2.126 RESID 170 (F): H 9.246 9.246 8.438 0.808 RESID 171 (C): N 118.630 118.630 118.514 0.116 RESID 171 (C): HA 5.361 5.361 5.467 -0.106 RESID 171 (C): CA 49.869 49.869 55.502 -5.633 RESID 171 (C): CB 42.371 42.371 30.065 12.306 RESID 171 (C): H 8.577 8.577 8.400 0.177 RESID 172 (C): N 118.255 118.255 115.436 2.819 RESID 172 (C): HA 4.459 4.459 4.661 -0.202 RESID 172 (C): CA 51.892 51.892 57.725 -5.833 RESID 172 (C): CB 41.131 41.131 28.945 12.186 RESID 172 (C): H 8.679 8.679 8.399 0.280 RESID 173 (F): N 119.428 119.428 119.056 0.372 RESID 173 (F): HA 5.148 5.148 4.909 0.239 RESID 173 (F): CA 55.243 55.243 57.898 -2.655 RESID 173 (F): CB 37.440 37.440 40.089 -2.649 RESID 173 (F): H 8.810 8.810 8.511 0.299 RESID 174 (R): N 119.247 119.247 120.741 -1.494 RESID 174 (R): HA 4.774 4.774 4.608 0.166 RESID 174 (R): CA 51.136 51.136 54.780 -3.644 RESID 174 (R): CB 31.229 31.229 33.835 -2.606 RESID 174 (R): H 7.450 7.450 7.731 -0.281 RESID 175 (D): N 119.844 119.844 123.675 -3.831 RESID 175 (D): HA 4.846 4.846 4.778 0.068 RESID 175 (D): CA 52.514 52.514 55.308 -2.794 RESID 175 (D): CB 38.535 38.535 40.629 -2.094 RESID 175 (D): H 8.290 8.290 8.636 -0.346 RESID 176 (L): N 114.448 114.448 118.951 -4.503 RESID 176 (L): HA 3.344 3.344 3.799 -0.455 RESID 176 (L): CA 52.139 52.139 55.279 -3.140 RESID 176 (L): CB 33.886 33.886 39.109 -5.223 RESID 176 (L): H 9.298 9.298 8.836 0.462 RESID 177 (C): N 112.101 112.101 114.903 -2.802 RESID 177 (C): HA 4.547 4.547 4.216 0.331 RESID 177 (C): CA 53.532 53.532 60.087 -6.554 RESID 177 (C): CB 41.582 41.582 27.169 14.413 RESID 177 (C): H 7.834 7.834 8.147 -0.313 RESID 178 (N): N 122.157 122.157 117.742 4.415 RESID 178 (N): HA 4.778 4.778 4.741 0.037 RESID 178 (N): CA 49.564 49.564 52.307 -2.743 RESID 178 (N): CB 33.138 33.138 39.960 -6.822 RESID 178 (N): H 9.014 9.014 8.003 1.011 RESID 179 (S): N 109.444 109.444 114.101 -4.657 RESID 179 (S): HA 3.945 3.945 4.354 -0.409 RESID 179 (S): CA 55.092 55.092 58.696 -3.604 RESID 179 (S): CB 59.118 59.118 62.942 -3.824 RESID 179 (S): H 7.482 7.482 8.368 -0.886 RESID 180 (E): N 120.035 120.035 122.828 -2.793 RESID 180 (E): HA 4.359 4.359 4.449 -0.090 RESID 180 (E): CA 52.226 52.226 55.619 -3.393 RESID 180 (E): CB 28.439 28.439 32.064 -3.625 RESID 180 (E): H 7.936 7.936 8.084 -0.148 N HA C CA CB H RESID 102 (K): -5.095 0.108 ----- -3.429 -2.575 -0.786 RESID 103 (C): -3.627 0.213 ----- -9.324 8.220 -0.228 RESID 104 (Y): -2.410 0.363 ----- -2.979 -2.402 -0.779 RESID 105 (T): -4.664 -0.050 ----- -2.797 -1.058 1.010 RESID 106 (C): -16.645 0.128 ----- -2.284 13.538 -0.186 RESID 107 (K): -1.009 0.106 ----- -3.687 -2.241 -0.104 RESID 108 (E): -0.325 0.021 ----- -3.797 -2.523 -0.617 RESID 109 (P): ----- 0.148 ----- -4.533 -3.664 ----- RESID 110 (M): 7.575 0.327 ----- -4.513 1.314 1.328 RESID 111 (T): -3.051 0.204 ----- -3.103 -3.128 0.744 RESID 112 (S): -2.585 -0.455 ----- -1.218 -3.733 0.232 RESID 113 (A): -5.884 -0.318 ----- -0.722 -3.797 0.564 RESID 114 (S): -2.786 0.111 ----- -3.095 -1.966 -0.639 RESID 115 (C): -0.720 0.407 ----- -5.120 15.296 -1.216 RESID 116 (R): -3.634 -0.104 ----- -4.506 -2.906 -0.449 RESID 117 (T): 1.578 -0.364 ----- 0.948 -6.414 0.107 RESID 118 (I): 5.612 0.129 ----- -1.416 -2.994 0.296 RESID 119 (T): 3.082 -0.169 ----- -2.317 -3.620 0.315 RESID 120 (R): 1.298 -0.233 ----- -2.358 -3.766 0.040 RESID 121 (C): 2.257 0.339 ----- -9.594 5.308 0.095 RESID 122 (K): -0.541 0.051 ----- -2.248 -4.977 0.206 RESID 123 (P): ----- -0.154 ----- -1.625 -3.338 ----- RESID 124 (E): -4.912 -0.008 ----- -2.694 -3.873 0.518 RESID 125 (D): 2.142 -0.251 ----- -1.605 -5.005 0.290 RESID 126 (T): 1.458 -0.054 ----- -3.394 -1.975 0.193 RESID 127 (A): 0.707 0.203 ----- -3.100 -0.388 0.780 RESID 128 (C): -3.169 0.746 ----- -9.646 4.001 0.452 RESID 129 (M): 5.820 0.582 ----- -3.195 -2.138 0.451 RESID 130 (T): 2.566 0.401 ----- -2.317 -3.377 0.418 RESID 131 (T): 1.986 0.123 ----- -3.841 -3.724 0.818 RESID 132 (L): -1.969 0.082 ----- -0.981 -3.637 0.065 RESID 133 (V): 1.969 -0.361 ----- -0.668 -1.043 0.377 RESID 134 (T): -3.234 0.339 ----- -5.112 -2.444 -0.454 RESID 135 (V): -1.217 0.228 ----- -3.070 -1.979 0.569 RESID 136 (E): -1.233 0.208 ----- -2.840 -3.164 0.202 RESID 137 (A): 2.286 0.200 ----- -2.445 -2.862 0.458 RESID 138 (E): -4.564 0.624 ----- -3.857 -2.014 -0.069 RESID 139 (Y): 5.509 -0.683 ----- -2.607 -1.221 0.639 RESID 140 (P): ----- -1.550 ----- -3.128 -2.859 ----- RESID 141 (F): 4.811 -0.236 ----- -1.146 -4.460 0.077 RESID 142 (N): -0.796 -0.030 ----- -1.445 -4.099 -0.283 RESID 143 (Q): 3.294 0.214 ----- -4.059 -2.355 -0.230 RESID 144 (S): 1.356 0.005 ----- -3.507 -3.115 0.284 RESID 145 (P): ----- 0.046 ----- -2.582 -3.012 ----- RESID 146 (V): -0.805 0.027 ----- -3.071 -3.263 -0.117 RESID 147 (V): -4.345 0.866 ----- -4.640 -2.942 0.972 RESID 148 (T): -10.700 0.310 ----- -3.034 -1.239 0.256 RESID 149 (R): -8.936 0.920 ----- -3.941 0.984 -0.863 RESID 150 (S): -5.259 0.040 ----- -1.684 -2.956 -0.108 RESID 151 (C): -0.881 0.625 ----- -5.052 13.880 -0.269 RESID 152 (S): -0.319 0.151 ----- -2.224 -2.184 0.231 RESID 153 (S): 3.485 0.223 ----- -2.758 -1.996 0.043 RESID 154 (S): 1.485 -0.112 ----- -3.718 -3.946 0.676 RESID 155 (C): 0.704 0.046 ----- -3.687 12.579 0.207 RESID 156 (V): 4.458 -0.232 ----- -2.270 -4.309 0.519 RESID 157 (A): 0.923 -0.250 ----- -3.644 -1.669 0.113 RESID 158 (T): -3.043 -0.096 ----- -2.430 -4.706 0.285 RESID 159 (D): 0.406 0.135 ----- -3.264 -3.219 0.022 RESID 160 (P): ----- 0.049 ----- -2.814 -3.004 ----- RESID 161 (D): -0.456 0.112 ----- -2.817 -2.912 0.056 RESID 162 (S): 3.541 0.404 ----- -3.447 -2.068 -0.352 RESID 163 (I): 4.007 0.010 ----- -3.399 -2.044 0.274 RESID 164 (G): 5.250 ----- ----- -1.651 ----- 0.451 RESID 165 (A): 2.133 0.318 ----- -3.502 -1.898 0.135 RESID 166 (A): 2.092 -0.122 ----- -0.997 -1.703 0.204 RESID 167 (H): -5.786 0.424 ----- -8.240 -3.153 0.213 RESID 168 (L): 2.777 -0.102 ----- -2.644 -0.662 0.699 RESID 169 (I): -3.907 -0.061 ----- -3.591 -1.684 -0.479 RESID 170 (F): -3.576 0.132 ----- -4.030 -2.126 0.808 RESID 171 (C): 0.116 -0.106 ----- -5.633 12.306 0.177 RESID 172 (C): 2.819 -0.202 ----- -5.833 12.186 0.280 RESID 173 (F): 0.372 0.239 ----- -2.655 -2.649 0.299 RESID 174 (R): -1.494 0.166 ----- -3.644 -2.606 -0.281 RESID 175 (D): -3.831 0.068 ----- -2.794 -2.094 -0.346 RESID 176 (L): -4.503 -0.455 ----- -3.140 -5.223 0.462 RESID 177 (C): -2.802 0.331 ----- -6.554 14.413 -0.313 RESID 178 (N): 4.415 0.037 ----- -2.743 -6.822 1.011 RESID 179 (S): -4.657 -0.409 ----- -3.604 -3.824 -0.886 RESID 180 (E): -2.793 -0.090 ----- -3.393 -3.625 -0.148 DATA CS_STAT_INFO N RMS: 4.085 ppm Count: 75 Average Difference: 0.616 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 81 Average Difference: -0.061 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.793 ppm Count: 80 Average Difference: 3.328 +/- 1.831 ppm DATA CS_STAT_INFO CB RMS: 5.108 ppm Count: 79 Average Difference: 1.021 +/- 5.037 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 75 Average Difference: -0.129 +/- 0.486 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.278 4.584 RESID 101 (L): HA 4.634 4.634 4.724 -0.090 RESID 101 (L): CA 51.876 51.876 54.727 -2.851 RESID 101 (L): CB 42.021 42.021 42.352 -0.331 RESID 101 (L): H 8.754 8.754 8.681 0.073 RESID 102 (K): N 121.006 121.006 125.991 -4.985 RESID 102 (K): HA 5.261 5.261 5.119 0.142 RESID 102 (K): CA 51.592 51.592 55.326 -3.734 RESID 102 (K): CB 32.019 32.019 35.581 -3.562 RESID 102 (K): H 7.879 7.879 8.428 -0.549 RESID 103 (C): N 117.708 117.708 120.352 -2.644 RESID 103 (C): HA 4.946 4.946 4.744 0.202 RESID 103 (C): CA 48.998 48.998 58.409 -9.411 RESID 103 (C): CB 38.912 38.912 30.894 8.018 RESID 103 (C): H 8.427 8.427 8.860 -0.433 RESID 104 (Y): N 121.098 121.098 122.922 -1.824 RESID 104 (Y): HA 5.136 5.136 4.608 0.528 RESID 104 (Y): CA 55.542 55.542 58.265 -2.723 RESID 104 (Y): CB 34.783 34.783 36.880 -2.096 RESID 104 (Y): H 8.442 8.442 9.121 -0.679 RESID 105 (T): N 110.634 110.634 114.756 -4.122 RESID 105 (T): HA 4.624 4.624 4.661 -0.037 RESID 105 (T): CA 57.375 57.375 59.813 -2.438 RESID 105 (T): CB 70.082 70.082 70.065 0.017 RESID 105 (T): H 9.312 9.312 8.011 1.301 RESID 106 (C): N 109.134 109.134 123.152 -14.018 RESID 106 (C): HA 4.842 4.842 4.693 0.149 RESID 106 (C): CA 54.234 54.234 56.813 -2.579 RESID 106 (C): CB 43.098 43.098 30.370 12.728 RESID 106 (C): H 8.260 8.260 8.780 -0.520 RESID 107 (K): N 120.821 120.821 118.890 1.931 RESID 107 (K): HA 4.368 4.368 4.413 -0.045 RESID 107 (K): CA 54.209 54.209 57.125 -2.916 RESID 107 (K): CB 30.567 30.567 32.898 -2.331 RESID 107 (K): H 8.624 8.624 8.632 -0.008 RESID 108 (E): N 118.533 118.533 119.490 -0.957 RESID 108 (E): HA 4.728 4.728 4.767 -0.039 RESID 108 (E): CA 49.712 49.712 52.941 -3.229 RESID 108 (E): CB 27.002 27.002 29.089 -2.087 RESID 108 (E): H 7.627 7.627 8.145 -0.518 RESID 109 (P): HA 4.557 4.557 4.412 0.145 RESID 109 (P): CA 59.633 59.633 64.117 -4.484 RESID 109 (P): CB 28.572 28.572 32.035 -3.463 RESID 110 (M): N 122.942 122.942 113.218 9.724 RESID 110 (M): HA 4.827 4.827 4.661 0.166 RESID 110 (M): CA 51.502 51.502 55.008 -3.506 RESID 110 (M): CB 34.636 34.636 32.982 1.654 RESID 110 (M): H 9.017 9.017 7.428 1.589 RESID 111 (T): N 110.520 110.520 117.692 -7.172 RESID 111 (T): HA 4.540 4.540 4.343 0.197 RESID 111 (T): CA 59.003 59.003 62.236 -3.233 RESID 111 (T): CB 66.636 66.636 69.900 -3.264 RESID 111 (T): H 8.300 8.300 7.534 0.766 RESID 112 (S): N 115.512 115.512 121.568 -6.056 RESID 112 (S): HA 3.884 3.884 4.378 -0.493 RESID 112 (S): CA 57.909 57.909 58.411 -0.502 RESID 112 (S): CB 59.416 59.416 63.441 -4.024 RESID 112 (S): H 8.800 8.800 8.484 0.316 RESID 113 (A): N 118.939 118.939 124.968 -6.029 RESID 113 (A): HA 4.011 4.011 4.220 -0.209 RESID 113 (A): CA 51.061 51.061 52.368 -1.307 RESID 113 (A): CB 15.544 15.544 19.433 -3.889 RESID 113 (A): H 8.331 8.331 7.258 1.073 RESID 114 (S): N 110.843 110.843 114.175 -3.332 RESID 114 (S): HA 4.515 4.515 4.239 0.276 RESID 114 (S): CA 55.891 55.891 59.810 -3.919 RESID 114 (S): CB 61.376 61.376 63.551 -2.175 RESID 114 (S): H 7.561 7.561 8.455 -0.894 RESID 115 (C): N 124.537 124.537 118.296 6.241 RESID 115 (C): HA 5.081 5.081 4.273 0.808 RESID 115 (C): CA 53.227 53.227 59.148 -5.921 RESID 115 (C): CB 41.064 41.064 25.705 15.359 RESID 115 (C): H 7.576 7.576 8.431 -0.855 RESID 116 (R): N 121.872 121.872 121.363 0.509 RESID 116 (R): HA 4.495 4.495 4.498 -0.003 RESID 116 (R): CA 51.903 51.903 55.400 -3.497 RESID 116 (R): CB 28.608 28.608 32.402 -3.794 RESID 116 (R): H 7.869 7.869 8.032 -0.163 RESID 117 (T): N 119.541 119.541 116.515 3.026 RESID 117 (T): HA 4.311 4.311 4.661 -0.350 RESID 117 (T): CA 61.472 61.472 61.123 0.349 RESID 117 (T): CB 65.543 65.543 71.865 -6.322 RESID 117 (T): H 8.309 8.309 8.354 -0.045 RESID 118 (I): N 129.953 129.953 125.035 4.918 RESID 118 (I): HA 3.924 3.924 3.761 0.163 RESID 118 (I): CA 60.351 60.351 62.209 -1.857 RESID 118 (I): CB 34.735 34.735 37.551 -2.816 RESID 118 (I): H 8.949 8.949 8.559 0.390 RESID 119 (T): N 126.753 126.753 123.795 2.958 RESID 119 (T): HA 4.475 4.475 4.657 -0.182 RESID 119 (T): CA 58.200 58.200 60.851 -2.651 RESID 119 (T): CB 67.794 67.794 72.188 -4.394 RESID 119 (T): H 8.711 8.711 8.427 0.284 RESID 120 (R): N 126.298 126.298 124.607 1.691 RESID 120 (R): HA 4.293 4.293 4.679 -0.386 RESID 120 (R): CA 53.380 53.380 55.809 -2.429 RESID 120 (R): CB 26.640 26.640 30.375 -3.735 RESID 120 (R): H 8.549 8.549 8.448 0.101 RESID 121 (C): N 125.959 125.959 124.021 1.938 RESID 121 (C): HA 4.774 4.774 4.392 0.382 RESID 121 (C): CA 48.887 48.887 58.736 -9.849 RESID 121 (C): CB 33.669 33.669 28.013 5.656 RESID 121 (C): H 8.747 8.747 8.607 0.140 RESID 122 (K): N 119.892 119.892 120.968 -1.076 RESID 122 (K): HA 4.489 4.489 4.399 0.090 RESID 122 (K): CA 52.781 52.781 55.715 -2.934 RESID 122 (K): CB 27.458 27.458 32.373 -4.915 RESID 122 (K): H 8.576 8.576 8.408 0.168 RESID 123 (P): HA 4.249 4.249 4.436 -0.187 RESID 123 (P): CA 63.009 63.009 64.681 -1.672 RESID 123 (P): CB 28.688 28.688 32.024 -3.336 RESID 124 (E): N 112.877 112.877 117.927 -5.050 RESID 124 (E): HA 4.222 4.222 4.269 -0.047 RESID 124 (E): CA 54.020 54.020 56.845 -2.825 RESID 124 (E): CB 25.773 25.773 29.398 -3.625 RESID 124 (E): H 8.892 8.892 8.518 0.374 RESID 125 (D): N 120.983 120.983 119.014 1.969 RESID 125 (D): HA 4.514 4.514 4.704 -0.190 RESID 125 (D): CA 53.162 53.162 55.060 -1.898 RESID 125 (D): CB 37.075 37.075 41.531 -4.455 RESID 125 (D): H 7.675 7.675 7.784 -0.109 RESID 126 (T): N 110.714 110.714 110.281 0.433 RESID 126 (T): HA 4.445 4.445 4.462 -0.017 RESID 126 (T): CA 57.795 57.795 61.297 -3.502 RESID 126 (T): CB 68.080 68.080 70.143 -2.063 RESID 126 (T): H 8.139 8.139 7.973 0.166 RESID 127 (A): N 123.060 123.060 122.337 0.723 RESID 127 (A): HA 4.969 4.969 4.634 0.335 RESID 127 (A): CA 47.826 47.826 50.979 -3.153 RESID 127 (A): CB 21.011 21.011 21.065 -0.054 RESID 127 (A): H 8.408 8.408 7.590 0.818 RESID 128 (C): N 115.816 115.816 118.854 -3.038 RESID 128 (C): HA 5.405 5.405 4.713 0.692 RESID 128 (C): CA 49.138 49.138 58.413 -9.275 RESID 128 (C): CB 33.728 33.728 30.908 2.820 RESID 128 (C): H 8.764 8.764 8.212 0.552 RESID 129 (M): N 126.078 126.078 119.788 6.290 RESID 129 (M): HA 5.485 5.485 4.843 0.642 RESID 129 (M): CA 51.630 51.630 54.786 -3.156 RESID 129 (M): CB 35.308 35.308 36.680 -1.372 RESID 129 (M): H 9.366 9.366 8.980 0.386 RESID 130 (T): N 123.706 123.706 121.704 2.002 RESID 130 (T): HA 5.177 5.177 4.741 0.436 RESID 130 (T): CA 59.260 59.260 61.569 -2.309 RESID 130 (T): CB 68.549 68.549 71.013 -2.464 RESID 130 (T): H 8.903 8.903 7.836 1.067 RESID 131 (T): N 123.644 123.644 124.130 -0.486 RESID 131 (T): HA 5.110 5.110 5.387 -0.277 RESID 131 (T): CA 58.370 58.370 62.243 -3.873 RESID 131 (T): CB 66.519 66.519 70.714 -4.195 RESID 131 (T): H 9.284 9.284 8.614 0.670 RESID 132 (L): N 128.357 128.357 129.262 -0.905 RESID 132 (L): HA 4.783 4.783 4.785 -0.002 RESID 132 (L): CA 51.904 51.904 53.810 -1.906 RESID 132 (L): CB 40.772 40.772 45.072 -4.300 RESID 132 (L): H 9.113 9.113 8.495 0.618 RESID 133 (V): N 126.345 126.345 127.776 -1.431 RESID 133 (V): HA 4.117 4.117 4.416 -0.299 RESID 133 (V): CA 59.945 59.945 62.555 -2.610 RESID 133 (V): CB 29.536 29.536 31.743 -2.207 RESID 133 (V): H 8.634 8.634 8.444 0.190 RESID 134 (T): N 116.526 116.526 122.973 -6.447 RESID 134 (T): HA 4.470 4.470 4.439 0.031 RESID 134 (T): CA 58.365 58.365 62.134 -3.769 RESID 134 (T): CB 66.576 66.576 68.847 -2.271 RESID 134 (T): H 7.962 7.962 8.533 -0.571 RESID 135 (V): N 121.426 121.426 117.822 3.604 RESID 135 (V): HA 4.285 4.285 4.256 0.029 RESID 135 (V): CA 58.622 58.622 60.510 -1.888 RESID 135 (V): CB 30.236 30.236 32.430 -2.194 RESID 135 (V): H 8.161 8.161 7.419 0.742 RESID 136 (E): N 123.625 123.625 120.517 3.108 RESID 136 (E): HA 4.347 4.347 4.133 0.214 RESID 136 (E): CA 53.312 53.312 57.531 -4.219 RESID 136 (E): CB 26.839 26.839 30.070 -3.232 RESID 136 (E): H 8.417 8.417 8.602 -0.185 RESID 137 (A): N 125.048 125.048 123.070 1.978 RESID 137 (A): HA 4.443 4.443 4.572 -0.129 RESID 137 (A): CA 49.144 49.144 52.424 -3.280 RESID 137 (A): CB 16.981 16.981 19.494 -2.513 RESID 137 (A): H 8.310 8.310 8.666 -0.356 RESID 138 (E): N 118.662 118.662 121.558 -2.896 RESID 138 (E): HA 4.449 4.449 4.526 -0.077 RESID 138 (E): CA 52.265 52.265 54.912 -2.647 RESID 138 (E): CB 28.150 28.150 32.665 -4.515 RESID 138 (E): H 8.108 8.108 7.960 0.148 RESID 139 (Y): N 123.909 123.909 119.971 3.938 RESID 139 (Y): HA 4.102 4.102 4.509 -0.407 RESID 139 (Y): CA 53.598 53.598 58.108 -4.510 RESID 139 (Y): CB 36.271 36.271 37.978 -1.708 RESID 139 (Y): H 8.372 8.372 8.624 -0.252 RESID 140 (P): HA 3.394 3.394 4.084 -0.690 RESID 140 (P): CA 60.263 60.263 63.932 -3.669 RESID 140 (P): CB 29.852 29.852 31.636 -1.784 RESID 141 (F): N 123.353 123.353 117.218 6.135 RESID 141 (F): HA 4.536 4.536 4.292 0.244 RESID 141 (F): CA 55.133 55.133 57.657 -2.524 RESID 141 (F): CB 35.108 35.108 39.237 -4.129 RESID 141 (F): H 8.304 8.304 7.376 0.928 RESID 142 (N): N 118.075 118.075 117.913 0.162 RESID 142 (N): HA 4.660 4.660 4.657 0.003 RESID 142 (N): CA 50.245 50.245 53.151 -2.906 RESID 142 (N): CB 35.363 35.363 39.527 -4.164 RESID 142 (N): H 8.285 8.285 8.473 -0.188 RESID 143 (Q): N 119.628 119.628 118.774 0.854 RESID 143 (Q): HA 4.380 4.380 4.676 -0.296 RESID 143 (Q): CA 52.792 52.792 55.315 -2.523 RESID 143 (Q): CB 26.579 26.579 32.194 -5.615 RESID 143 (Q): H 8.156 8.156 8.587 -0.431 RESID 144 (S): N 117.221 117.221 114.985 2.236 RESID 144 (S): HA 4.830 4.830 4.749 0.081 RESID 144 (S): CA 53.218 53.218 57.812 -4.594 RESID 144 (S): CB 60.633 60.633 64.926 -4.293 RESID 144 (S): H 8.248 8.248 8.440 -0.192 RESID 145 (P): HA 4.476 4.476 4.400 0.076 RESID 145 (P): CA 60.083 60.083 62.765 -2.682 RESID 145 (P): CB 29.352 29.352 30.069 -0.717 RESID 146 (V): N 120.050 120.050 120.968 -0.918 RESID 146 (V): HA 4.305 4.305 4.295 0.010 RESID 146 (V): CA 58.265 58.265 59.691 -1.426 RESID 146 (V): CB 30.081 30.081 34.736 -4.655 RESID 146 (V): H 8.218 8.218 8.232 -0.014 RESID 147 (V): N 117.271 117.271 118.043 -0.772 RESID 147 (V): HA 5.691 5.691 4.823 0.868 RESID 147 (V): CA 55.388 55.388 60.238 -4.850 RESID 147 (V): CB 32.761 32.761 34.894 -2.133 RESID 147 (V): H 9.077 9.077 8.398 0.679 RESID 148 (T): N 107.103 107.103 117.264 -10.161 RESID 148 (T): HA 4.906 4.906 4.513 0.393 RESID 148 (T): CA 58.020 58.020 61.551 -3.531 RESID 148 (T): CB 67.765 67.765 69.017 -1.252 RESID 148 (T): H 8.442 8.442 8.522 -0.080 RESID 149 (R): N 120.370 120.370 128.744 -8.374 RESID 149 (R): HA 5.631 5.631 4.845 0.786 RESID 149 (R): CA 51.979 51.979 56.086 -4.107 RESID 149 (R): CB 33.261 33.261 31.846 1.415 RESID 149 (R): H 7.623 7.623 8.214 -0.591 RESID 150 (S): N 113.789 113.789 119.689 -5.900 RESID 150 (S): HA 4.790 4.790 4.687 0.103 RESID 150 (S): CA 54.647 54.647 57.480 -2.833 RESID 150 (S): CB 63.412 63.412 67.268 -3.856 RESID 150 (S): H 8.709 8.709 8.674 0.035 RESID 151 (C): N 120.824 120.824 122.245 -1.421 RESID 151 (C): HA 5.141 5.141 4.433 0.708 RESID 151 (C): CA 55.095 55.095 59.392 -4.297 RESID 151 (C): CB 42.021 42.021 27.472 14.549 RESID 151 (C): H 8.473 8.473 8.723 -0.250 RESID 152 (S): N 115.253 115.253 115.489 -0.236 RESID 152 (S): HA 4.834 4.834 4.711 0.123 RESID 152 (S): CA 54.771 54.771 56.992 -2.221 RESID 152 (S): CB 62.761 62.761 65.011 -2.251 RESID 152 (S): H 9.052 9.052 8.901 0.151 RESID 153 (S): N 120.787 120.787 117.676 3.111 RESID 153 (S): HA 4.930 4.930 4.739 0.191 RESID 153 (S): CA 55.479 55.479 58.140 -2.661 RESID 153 (S): CB 61.137 61.137 63.191 -2.054 RESID 153 (S): H 8.783 8.783 8.639 0.144 RESID 154 (S): N 117.808 117.808 115.256 2.552 RESID 154 (S): HA 4.555 4.555 4.625 -0.070 RESID 154 (S): CA 54.084 54.084 57.830 -3.745 RESID 154 (S): CB 60.141 60.141 64.111 -3.970 RESID 154 (S): H 8.300 8.300 7.613 0.687 RESID 155 (C): N 125.978 125.978 126.068 -0.090 RESID 155 (C): HA 4.372 4.372 4.336 0.036 RESID 155 (C): CA 55.638 55.638 59.311 -3.673 RESID 155 (C): CB 37.300 37.300 25.227 12.073 RESID 155 (C): H 8.668 8.668 8.562 0.106 RESID 156 (V): N 129.527 129.527 125.812 3.715 RESID 156 (V): HA 4.165 4.165 4.436 -0.271 RESID 156 (V): CA 58.943 58.943 60.081 -1.138 RESID 156 (V): CB 30.381 30.381 34.511 -4.130 RESID 156 (V): H 8.239 8.239 7.859 0.380 RESID 157 (A): N 130.280 130.280 127.310 2.970 RESID 157 (A): HA 4.142 4.142 4.527 -0.385 RESID 157 (A): CA 49.047 49.047 50.680 -1.633 RESID 157 (A): CB 16.567 16.567 20.449 -3.882 RESID 157 (A): H 8.414 8.414 8.247 0.167 RESID 158 (T): N 115.127 115.127 116.743 -1.616 RESID 158 (T): HA 4.214 4.214 4.233 -0.019 RESID 158 (T): CA 59.207 59.207 63.097 -3.890 RESID 158 (T): CB 66.814 66.814 67.395 -0.581 RESID 158 (T): H 8.219 8.219 8.386 -0.167 RESID 159 (D): N 125.274 125.274 128.620 -3.346 RESID 159 (D): HA 4.858 4.858 4.810 0.048 RESID 159 (D): CA 49.315 49.315 52.756 -3.441 RESID 159 (D): CB 38.260 38.260 40.858 -2.598 RESID 159 (D): H 8.548 8.548 7.820 0.728 RESID 160 (P): HA 4.380 4.380 4.372 0.008 RESID 160 (P): CA 61.319 61.319 63.782 -2.463 RESID 160 (P): CB 29.002 29.002 31.912 -2.910 RESID 161 (D): N 116.981 116.981 117.853 -0.872 RESID 161 (D): HA 4.709 4.709 4.561 0.148 RESID 161 (D): CA 51.383 51.383 54.859 -3.476 RESID 161 (D): CB 37.609 37.609 40.267 -2.658 RESID 161 (D): H 8.402 8.402 7.931 0.471 RESID 162 (S): N 115.678 115.678 111.648 4.030 RESID 162 (S): HA 4.477 4.477 4.062 0.415 RESID 162 (S): CA 55.371 55.371 58.824 -3.453 RESID 162 (S): CB 60.763 60.763 62.456 -1.693 RESID 162 (S): H 7.865 7.865 7.698 0.167 RESID 163 (I): N 122.425 122.425 118.925 3.500 RESID 163 (I): HA 4.190 4.190 3.928 0.262 RESID 163 (I): CA 58.539 58.539 63.084 -4.545 RESID 163 (I): CB 35.563 35.563 38.007 -2.444 RESID 163 (I): H 8.098 8.098 8.351 -0.254 RESID 164 (G): N 112.830 112.830 107.230 5.600 RESID 164 (G): CA 42.342 42.342 45.615 -3.273 RESID 164 (G): H 8.564 8.564 7.807 0.757 RESID 165 (A): N 123.606 123.606 122.438 1.168 RESID 165 (A): HA 4.318 4.318 3.971 0.347 RESID 165 (A): CA 49.188 49.188 52.431 -3.243 RESID 165 (A): CB 16.158 16.158 17.403 -1.245 RESID 165 (A): H 7.901 7.901 8.134 -0.233 RESID 166 (A): N 122.736 122.736 119.778 2.958 RESID 166 (A): HA 4.232 4.232 3.963 0.269 RESID 166 (A): CA 49.778 49.778 52.900 -3.122 RESID 166 (A): CB 16.171 16.171 19.241 -3.070 RESID 166 (A): H 8.243 8.243 7.964 0.279 RESID 167 (H): N 114.237 114.237 113.404 0.833 RESID 167 (H): HA 4.987 4.987 4.764 0.223 RESID 167 (H): CA 51.148 51.148 54.189 -3.041 RESID 167 (H): CB 27.221 27.221 32.667 -5.446 RESID 167 (H): H 7.931 7.931 7.401 0.530 RESID 168 (L): N 123.034 123.034 122.706 0.328 RESID 168 (L): HA 4.480 4.480 4.478 0.002 RESID 168 (L): CA 52.044 52.044 54.842 -2.798 RESID 168 (L): CB 40.719 40.719 41.762 -1.043 RESID 168 (L): H 8.371 8.371 8.331 0.040 RESID 169 (I): N 121.493 121.493 124.264 -2.771 RESID 169 (I): HA 4.907 4.907 4.541 0.366 RESID 169 (I): CA 56.856 56.856 60.887 -4.031 RESID 169 (I): CB 37.464 37.464 38.933 -1.469 RESID 169 (I): H 8.097 8.097 8.394 -0.297 RESID 170 (F): N 125.500 125.500 127.785 -2.285 RESID 170 (F): HA 4.930 4.930 4.834 0.096 RESID 170 (F): CA 52.803 52.803 57.115 -4.312 RESID 170 (F): CB 38.773 38.773 41.588 -2.815 RESID 170 (F): H 9.246 9.246 9.007 0.239 RESID 171 (C): N 118.630 118.630 119.157 -0.527 RESID 171 (C): HA 5.361 5.361 5.518 -0.157 RESID 171 (C): CA 49.869 49.869 55.444 -5.574 RESID 171 (C): CB 42.371 42.371 29.948 12.423 RESID 171 (C): H 8.577 8.577 8.424 0.153 RESID 172 (C): N 118.255 118.255 115.266 2.989 RESID 172 (C): HA 4.459 4.459 4.694 -0.235 RESID 172 (C): CA 51.892 51.892 57.710 -5.818 RESID 172 (C): CB 41.131 41.131 29.015 12.116 RESID 172 (C): H 8.679 8.679 8.399 0.280 RESID 173 (F): N 119.428 119.428 119.181 0.247 RESID 173 (F): HA 5.148 5.148 4.913 0.235 RESID 173 (F): CA 55.243 55.243 57.941 -2.698 RESID 173 (F): CB 37.440 37.440 39.996 -2.556 RESID 173 (F): H 8.810 8.810 8.554 0.256 RESID 174 (R): N 119.247 119.247 120.428 -1.181 RESID 174 (R): HA 4.774 4.774 4.591 0.183 RESID 174 (R): CA 51.136 51.136 54.958 -3.822 RESID 174 (R): CB 31.229 31.229 33.670 -2.441 RESID 174 (R): H 7.450 7.450 7.762 -0.312 RESID 175 (D): N 119.844 119.844 123.909 -4.065 RESID 175 (D): HA 4.846 4.846 4.845 0.001 RESID 175 (D): CA 52.514 52.514 55.207 -2.693 RESID 175 (D): CB 38.535 38.535 40.642 -2.107 RESID 175 (D): H 8.290 8.290 8.633 -0.343 RESID 176 (L): N 114.448 114.448 119.041 -4.593 RESID 176 (L): HA 3.344 3.344 3.794 -0.450 RESID 176 (L): CA 52.139 52.139 55.253 -3.114 RESID 176 (L): CB 33.886 33.886 39.054 -5.168 RESID 176 (L): H 9.298 9.298 8.588 0.710 RESID 177 (C): N 112.101 112.101 115.153 -3.052 RESID 177 (C): HA 4.547 4.547 4.240 0.307 RESID 177 (C): CA 53.532 53.532 60.038 -6.506 RESID 177 (C): CB 41.582 41.582 27.251 14.331 RESID 177 (C): H 7.834 7.834 7.912 -0.078 RESID 178 (N): N 122.157 122.157 118.450 3.707 RESID 178 (N): HA 4.778 4.778 4.790 -0.012 RESID 178 (N): CA 49.564 49.564 52.298 -2.734 RESID 178 (N): CB 33.138 33.138 38.982 -5.844 RESID 178 (N): H 9.014 9.014 7.980 1.034 RESID 179 (S): N 109.444 109.444 115.699 -6.255 RESID 179 (S): HA 3.945 3.945 4.149 -0.204 RESID 179 (S): CA 55.092 55.092 57.667 -2.575 RESID 179 (S): CB 59.118 59.118 63.641 -4.523 RESID 179 (S): H 7.482 7.482 8.576 -1.094 RESID 180 (E): N 120.035 120.035 120.832 -0.797 RESID 180 (E): HA 4.359 4.359 4.257 0.102 RESID 180 (E): CA 52.226 52.226 55.872 -3.646 RESID 180 (E): CB 28.439 28.439 30.544 -2.105 RESID 180 (E): H 7.936 7.936 7.928 0.008 N HA C CA CB H RESID 102 (K): -4.985 0.142 ----- -3.734 -3.562 -0.549 RESID 103 (C): -2.644 0.202 ----- -9.411 8.018 -0.433 RESID 104 (Y): -1.824 0.528 ----- -2.723 -2.096 -0.679 RESID 105 (T): -4.122 -0.037 ----- -2.438 0.017 1.301 RESID 106 (C): -14.018 0.149 ----- -2.579 12.728 -0.520 RESID 107 (K): 1.931 -0.045 ----- -2.916 -2.331 -0.008 RESID 108 (E): -0.957 -0.039 ----- -3.229 -2.087 -0.518 RESID 109 (P): ----- 0.145 ----- -4.484 -3.463 ----- RESID 110 (M): 9.724 0.166 ----- -3.506 1.654 1.589 RESID 111 (T): -7.172 0.197 ----- -3.233 -3.264 0.766 RESID 112 (S): -6.056 -0.493 ----- -0.502 -4.024 0.316 RESID 113 (A): -6.029 -0.209 ----- -1.307 -3.889 1.073 RESID 114 (S): -3.332 0.276 ----- -3.919 -2.175 -0.894 RESID 115 (C): 6.241 0.808 ----- -5.921 15.359 -0.855 RESID 116 (R): 0.509 -0.003 ----- -3.497 -3.794 -0.163 RESID 117 (T): 3.026 -0.350 ----- 0.349 -6.322 -0.045 RESID 118 (I): 4.918 0.163 ----- -1.857 -2.816 0.390 RESID 119 (T): 2.958 -0.182 ----- -2.651 -4.394 0.284 RESID 120 (R): 1.691 -0.386 ----- -2.429 -3.735 0.101 RESID 121 (C): 1.938 0.382 ----- -9.849 5.656 0.140 RESID 122 (K): -1.076 0.090 ----- -2.934 -4.915 0.168 RESID 123 (P): ----- -0.187 ----- -1.672 -3.336 ----- RESID 124 (E): -5.050 -0.047 ----- -2.825 -3.625 0.374 RESID 125 (D): 1.969 -0.190 ----- -1.898 -4.455 -0.109 RESID 126 (T): 0.433 -0.017 ----- -3.502 -2.063 0.166 RESID 127 (A): 0.723 0.335 ----- -3.153 -0.054 0.818 RESID 128 (C): -3.038 0.692 ----- -9.275 2.820 0.552 RESID 129 (M): 6.290 0.642 ----- -3.156 -1.372 0.386 RESID 130 (T): 2.002 0.436 ----- -2.309 -2.464 1.067 RESID 131 (T): -0.486 -0.277 ----- -3.873 -4.195 0.670 RESID 132 (L): -0.905 -0.002 ----- -1.906 -4.300 0.618 RESID 133 (V): -1.431 -0.299 ----- -2.610 -2.207 0.190 RESID 134 (T): -6.447 0.031 ----- -3.769 -2.271 -0.571 RESID 135 (V): 3.604 0.029 ----- -1.888 -2.194 0.742 RESID 136 (E): 3.108 0.214 ----- -4.219 -3.232 -0.185 RESID 137 (A): 1.978 -0.129 ----- -3.280 -2.513 -0.356 RESID 138 (E): -2.896 -0.077 ----- -2.647 -4.515 0.148 RESID 139 (Y): 3.938 -0.407 ----- -4.510 -1.708 -0.252 RESID 140 (P): ----- -0.690 ----- -3.669 -1.784 ----- RESID 141 (F): 6.135 0.244 ----- -2.524 -4.129 0.928 RESID 142 (N): 0.162 0.003 ----- -2.906 -4.164 -0.188 RESID 143 (Q): 0.854 -0.296 ----- -2.523 -5.615 -0.431 RESID 144 (S): 2.236 0.081 ----- -4.594 -4.293 -0.192 RESID 145 (P): ----- 0.076 ----- -2.682 -0.717 ----- RESID 146 (V): -0.918 0.010 ----- -1.426 -4.655 -0.014 RESID 147 (V): -0.772 0.868 ----- -4.850 -2.133 0.679 RESID 148 (T): -10.161 0.393 ----- -3.531 -1.252 -0.080 RESID 149 (R): -8.374 0.786 ----- -4.107 1.415 -0.591 RESID 150 (S): -5.900 0.103 ----- -2.833 -3.856 0.035 RESID 151 (C): -1.421 0.708 ----- -4.297 14.549 -0.250 RESID 152 (S): -0.236 0.123 ----- -2.221 -2.251 0.151 RESID 153 (S): 3.111 0.191 ----- -2.661 -2.054 0.144 RESID 154 (S): 2.552 -0.070 ----- -3.745 -3.970 0.687 RESID 155 (C): -0.090 0.036 ----- -3.673 12.073 0.106 RESID 156 (V): 3.715 -0.271 ----- -1.138 -4.130 0.380 RESID 157 (A): 2.970 -0.385 ----- -1.633 -3.882 0.167 RESID 158 (T): -1.616 -0.019 ----- -3.890 -0.581 -0.167 RESID 159 (D): -3.346 0.048 ----- -3.441 -2.598 0.728 RESID 160 (P): ----- 0.008 ----- -2.463 -2.910 ----- RESID 161 (D): -0.872 0.148 ----- -3.476 -2.658 0.471 RESID 162 (S): 4.030 0.415 ----- -3.453 -1.693 0.167 RESID 163 (I): 3.500 0.262 ----- -4.545 -2.444 -0.254 RESID 164 (G): 5.600 ----- ----- -3.273 ----- 0.757 RESID 165 (A): 1.168 0.347 ----- -3.243 -1.245 -0.233 RESID 166 (A): 2.958 0.269 ----- -3.122 -3.070 0.279 RESID 167 (H): 0.833 0.223 ----- -3.041 -5.446 0.530 RESID 168 (L): 0.328 0.002 ----- -2.798 -1.043 0.040 RESID 169 (I): -2.771 0.366 ----- -4.031 -1.469 -0.297 RESID 170 (F): -2.285 0.096 ----- -4.312 -2.815 0.239 RESID 171 (C): -0.527 -0.157 ----- -5.574 12.423 0.153 RESID 172 (C): 2.989 -0.235 ----- -5.818 12.116 0.280 RESID 173 (F): 0.247 0.235 ----- -2.698 -2.556 0.256 RESID 174 (R): -1.181 0.183 ----- -3.822 -2.441 -0.312 RESID 175 (D): -4.065 0.001 ----- -2.693 -2.107 -0.343 RESID 176 (L): -4.593 -0.450 ----- -3.114 -5.168 0.710 RESID 177 (C): -3.052 0.307 ----- -6.506 14.331 -0.078 RESID 178 (N): 3.707 -0.012 ----- -2.734 -5.844 1.034 RESID 179 (S): -6.255 -0.204 ----- -2.575 -4.523 -1.094 RESID 180 (E): -0.797 0.102 ----- -3.646 -2.105 0.008 DATA CS_STAT_INFO N RMS: 4.123 ppm Count: 75 Average Difference: 0.307 +/- 4.139 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 81 Average Difference: -0.075 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.772 ppm Count: 80 Average Difference: 3.392 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 5.152 ppm Count: 79 Average Difference: 1.090 +/- 5.068 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 75 Average Difference: -0.136 +/- 0.524 ppm