For BMRB entry 25225: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 127.610 0.252 RESID 101 (L): HA 4.634 4.634 4.613 0.021 RESID 101 (L): CA 51.876 51.876 54.722 -2.846 RESID 101 (L): CB 42.021 42.021 42.544 -0.523 RESID 101 (L): H 8.754 8.754 8.643 0.111 RESID 102 (K): N 121.006 121.006 126.131 -5.125 RESID 102 (K): HA 5.261 5.261 5.110 0.151 RESID 102 (K): CA 51.592 51.592 55.393 -3.801 RESID 102 (K): CB 32.019 32.019 35.311 -3.292 RESID 102 (K): H 7.879 7.879 8.187 -0.308 RESID 103 (C): N 117.708 117.708 121.221 -3.513 RESID 103 (C): HA 4.946 4.946 4.801 0.145 RESID 103 (C): CA 48.998 48.998 58.491 -9.493 RESID 103 (C): CB 38.912 38.912 31.224 7.688 RESID 103 (C): H 8.427 8.427 8.651 -0.224 RESID 104 (Y): N 121.098 121.098 123.396 -2.298 RESID 104 (Y): HA 5.136 5.136 4.548 0.588 RESID 104 (Y): CA 55.542 55.542 58.442 -2.900 RESID 104 (Y): CB 34.783 34.783 36.676 -1.893 RESID 104 (Y): H 8.442 8.442 8.855 -0.413 RESID 105 (T): N 110.634 110.634 114.978 -4.344 RESID 105 (T): HA 4.624 4.624 4.688 -0.064 RESID 105 (T): CA 57.375 57.375 60.178 -2.803 RESID 105 (T): CB 70.082 70.082 71.205 -1.123 RESID 105 (T): H 9.312 9.312 8.030 1.282 RESID 106 (C): N 109.134 109.134 123.824 -14.690 RESID 106 (C): HA 4.842 4.842 4.756 0.086 RESID 106 (C): CA 54.234 54.234 57.119 -2.885 RESID 106 (C): CB 43.098 43.098 29.141 13.957 RESID 106 (C): H 8.260 8.260 8.554 -0.294 RESID 107 (K): N 120.821 120.821 120.987 -0.166 RESID 107 (K): HA 4.368 4.368 4.188 0.180 RESID 107 (K): CA 54.209 54.209 58.129 -3.920 RESID 107 (K): CB 30.567 30.567 32.620 -2.053 RESID 107 (K): H 8.624 8.624 8.470 0.154 RESID 108 (E): N 118.533 118.533 117.493 1.040 RESID 108 (E): HA 4.728 4.728 4.650 0.078 RESID 108 (E): CA 49.712 49.712 53.597 -3.885 RESID 108 (E): CB 27.002 27.002 31.411 -4.409 RESID 108 (E): H 7.627 7.627 8.109 -0.482 RESID 109 (P): HA 4.557 4.557 4.398 0.159 RESID 109 (P): CA 59.633 59.633 63.420 -3.787 RESID 109 (P): CB 28.572 28.572 31.406 -2.834 RESID 110 (M): N 122.942 122.942 123.165 -0.223 RESID 110 (M): HA 4.827 4.827 4.813 0.014 RESID 110 (M): CA 51.502 51.502 53.452 -1.950 RESID 110 (M): CB 34.636 34.636 35.157 -0.521 RESID 110 (M): H 9.017 9.017 7.728 1.289 RESID 111 (T): N 110.441 110.441 110.960 -0.519 RESID 111 (T): HA 4.534 4.534 4.387 0.147 RESID 111 (T): CA 59.025 59.025 61.587 -2.562 RESID 111 (T): H 8.282 8.282 8.163 0.119 RESID 112 (S): N 115.495 115.495 117.235 -1.740 RESID 112 (S): HA 3.890 3.890 4.328 -0.438 RESID 112 (S): CA 57.930 57.930 58.531 -0.601 RESID 112 (S): CB 59.493 59.493 64.283 -4.790 RESID 112 (S): H 8.739 8.739 7.636 1.103 RESID 113 (A): N 119.080 119.080 123.222 -4.142 RESID 113 (A): HA 4.015 4.015 4.237 -0.222 RESID 113 (A): H 8.374 8.374 8.467 -0.093 RESID 114 (S): N 110.843 110.843 112.381 -1.538 RESID 114 (S): HA 4.515 4.515 4.595 -0.080 RESID 114 (S): CA 55.891 55.891 57.602 -1.711 RESID 114 (S): CB 61.376 61.376 64.410 -3.034 RESID 114 (S): H 7.561 7.561 7.732 -0.171 RESID 115 (C): N 124.537 124.537 122.350 2.187 RESID 115 (C): HA 5.081 5.081 4.613 0.468 RESID 115 (C): CA 53.227 53.227 58.162 -4.935 RESID 115 (C): CB 41.064 41.064 26.968 14.095 RESID 115 (C): H 7.576 7.576 8.819 -1.243 RESID 116 (R): N 121.872 121.872 120.538 1.334 RESID 116 (R): HA 4.495 4.495 4.892 -0.397 RESID 116 (R): CA 51.903 51.903 54.262 -2.359 RESID 116 (R): CB 28.608 28.608 29.445 -0.837 RESID 116 (R): H 7.869 7.869 7.896 -0.027 RESID 117 (T): N 119.541 119.541 116.769 2.772 RESID 117 (T): HA 4.311 4.311 4.637 -0.326 RESID 117 (T): CA 61.472 61.472 60.473 0.999 RESID 117 (T): CB 65.543 65.543 71.569 -6.026 RESID 117 (T): H 8.309 8.309 8.241 0.068 RESID 118 (I): N 129.953 129.953 124.844 5.109 RESID 118 (I): HA 3.924 3.924 3.727 0.197 RESID 118 (I): CA 60.351 60.351 61.901 -1.550 RESID 118 (I): CB 34.735 34.735 37.038 -2.304 RESID 118 (I): H 8.949 8.949 8.634 0.315 RESID 119 (T): N 126.753 126.753 123.478 3.275 RESID 119 (T): HA 4.475 4.475 4.633 -0.158 RESID 119 (T): CA 58.200 58.200 60.380 -2.179 RESID 119 (T): CB 67.794 67.794 71.751 -3.957 RESID 119 (T): H 8.711 8.711 8.107 0.604 RESID 120 (R): N 126.298 126.298 124.593 1.705 RESID 120 (R): HA 4.293 4.293 4.498 -0.205 RESID 120 (R): CA 53.380 53.380 55.705 -2.325 RESID 120 (R): CB 26.640 26.640 30.163 -3.523 RESID 120 (R): H 8.549 8.549 8.506 0.043 RESID 121 (C): N 125.959 125.959 125.304 0.655 RESID 121 (C): HA 4.774 4.774 4.356 0.418 RESID 121 (C): CA 48.887 48.887 59.164 -10.277 RESID 121 (C): CB 33.669 33.669 28.091 5.578 RESID 121 (C): H 8.747 8.747 8.702 0.045 RESID 122 (K): N 119.892 119.892 122.434 -2.542 RESID 122 (K): HA 4.489 4.489 4.585 -0.096 RESID 122 (K): CA 52.781 52.781 54.507 -1.726 RESID 122 (K): CB 27.458 27.458 31.843 -4.385 RESID 122 (K): H 8.576 8.576 8.470 0.106 RESID 123 (P): HA 4.249 4.249 4.328 -0.079 RESID 123 (P): CA 63.009 63.009 64.868 -1.859 RESID 123 (P): CB 28.688 28.688 32.151 -3.463 RESID 124 (E): N 112.877 112.877 118.570 -5.693 RESID 124 (E): HA 4.222 4.222 4.172 0.050 RESID 124 (E): CA 54.020 54.020 57.292 -3.272 RESID 124 (E): CB 25.773 25.773 29.222 -3.449 RESID 124 (E): H 8.892 8.892 8.267 0.625 RESID 125 (D): N 120.983 120.983 119.509 1.474 RESID 125 (D): HA 4.514 4.514 4.661 -0.147 RESID 125 (D): CA 53.162 53.162 54.383 -1.221 RESID 125 (D): CB 37.075 37.075 41.687 -4.612 RESID 125 (D): H 7.675 7.675 7.646 0.029 RESID 126 (T): N 110.714 110.714 109.033 1.681 RESID 126 (T): HA 4.445 4.445 4.478 -0.033 RESID 126 (T): CA 57.795 57.795 62.573 -4.778 RESID 126 (T): CB 68.080 68.080 71.534 -3.454 RESID 126 (T): H 8.139 8.139 8.697 -0.558 RESID 127 (A): N 123.060 123.060 123.973 -0.913 RESID 127 (A): HA 4.969 4.969 4.810 0.159 RESID 127 (A): CA 47.826 47.826 50.173 -2.347 RESID 127 (A): CB 21.011 21.011 21.229 -0.218 RESID 127 (A): H 8.408 8.408 7.821 0.587 RESID 128 (C): N 115.816 115.816 116.705 -0.889 RESID 128 (C): HA 5.405 5.405 4.702 0.703 RESID 128 (C): CA 49.138 49.138 58.917 -9.779 RESID 128 (C): CB 33.728 33.728 30.281 3.447 RESID 128 (C): H 8.764 8.764 8.657 0.107 RESID 129 (M): N 126.078 126.078 119.873 6.205 RESID 129 (M): HA 5.485 5.485 5.469 0.016 RESID 129 (M): CA 51.630 51.630 54.458 -2.828 RESID 129 (M): CB 35.308 35.308 37.732 -2.424 RESID 129 (M): H 9.366 9.366 8.808 0.558 RESID 130 (T): N 123.706 123.706 118.431 5.275 RESID 130 (T): HA 5.177 5.177 4.816 0.361 RESID 130 (T): CA 59.260 59.260 61.837 -2.577 RESID 130 (T): CB 68.549 68.549 72.037 -3.488 RESID 130 (T): H 8.903 8.903 8.960 -0.057 RESID 131 (T): N 123.644 123.644 122.673 0.971 RESID 131 (T): HA 5.110 5.110 5.171 -0.061 RESID 131 (T): CA 58.370 58.370 61.635 -3.264 RESID 131 (T): CB 66.519 66.519 70.015 -3.496 RESID 131 (T): H 9.284 9.284 8.714 0.570 RESID 132 (L): N 128.424 128.424 129.095 -0.671 RESID 132 (L): HA 4.749 4.749 4.846 -0.097 RESID 132 (L): CA 51.916 51.916 53.945 -2.029 RESID 132 (L): CB 40.734 40.734 44.502 -3.768 RESID 132 (L): H 9.132 9.132 8.347 0.785 RESID 133 (V): N 126.950 126.950 119.435 7.515 RESID 133 (V): HA 4.073 4.073 4.500 -0.427 RESID 133 (V): CA 60.262 60.262 60.384 -0.122 RESID 133 (V): CB 29.588 29.588 32.860 -3.272 RESID 133 (V): H 8.781 8.781 8.131 0.650 RESID 134 (T): N 115.286 115.286 117.446 -2.160 RESID 134 (T): HA 4.473 4.473 4.124 0.349 RESID 134 (T): CA 58.340 58.340 62.413 -4.073 RESID 134 (T): CB 66.590 66.590 69.761 -3.171 RESID 134 (T): H 7.870 7.870 7.832 0.038 RESID 135 (V): N 121.196 121.196 119.399 1.797 RESID 135 (V): HA 4.291 4.291 3.833 0.458 RESID 135 (V): CA 58.549 58.549 64.343 -5.794 RESID 135 (V): CB 30.204 30.204 31.895 -1.691 RESID 135 (V): H 8.142 8.142 8.108 0.034 RESID 136 (E): N 123.911 123.911 117.658 6.253 RESID 136 (E): HA 4.322 4.322 4.085 0.237 RESID 136 (E): CA 53.456 53.456 56.956 -3.500 RESID 136 (E): CB 32.388 32.388 28.001 4.387 RESID 136 (E): H 8.424 8.424 8.221 0.203 RESID 137 (A): N 124.105 124.105 121.219 2.886 RESID 137 (A): HA 4.288 4.288 4.275 0.013 RESID 137 (A): CA 49.707 49.707 51.554 -1.847 RESID 137 (A): CB 16.293 16.293 19.772 -3.479 RESID 137 (A): H 8.292 8.292 7.463 0.829 RESID 138 (E): N 117.459 117.459 120.936 -3.477 RESID 138 (E): HA 4.262 4.262 4.069 0.193 RESID 138 (E): CA 53.603 53.603 57.724 -4.121 RESID 138 (E): CB 26.856 26.856 29.674 -2.817 RESID 138 (E): H 8.137 8.137 8.496 -0.359 RESID 139 (Y): N 119.908 119.908 119.300 0.608 RESID 139 (Y): HA 4.796 4.796 4.708 0.088 RESID 139 (Y): CA 52.684 52.684 53.495 -0.811 RESID 139 (Y): CB 35.389 35.389 38.270 -2.881 RESID 139 (Y): H 7.916 7.916 7.802 0.114 RESID 140 (P): HA 4.340 4.340 4.564 -0.224 RESID 140 (P): CA 60.669 60.669 63.069 -2.400 RESID 140 (P): CB 28.512 28.512 30.864 -2.352 RESID 141 (F): N 117.257 117.257 122.969 -5.712 RESID 141 (F): HA 4.603 4.603 4.513 0.090 RESID 141 (F): CA 54.567 54.567 59.087 -4.520 RESID 141 (F): CB 35.676 35.676 39.314 -3.638 RESID 141 (F): H 7.755 7.755 8.529 -0.774 RESID 142 (N): N 118.560 118.560 117.726 0.834 RESID 142 (N): HA 4.655 4.655 4.702 -0.047 RESID 142 (N): CA 50.310 50.310 54.282 -3.972 RESID 142 (N): CB 35.355 35.355 39.280 -3.925 RESID 142 (N): H 8.101 8.101 8.828 -0.727 RESID 143 (Q): N 119.234 119.234 117.110 2.124 RESID 143 (Q): HA 4.379 4.379 4.562 -0.183 RESID 143 (Q): CA 52.922 52.922 54.642 -1.720 RESID 143 (Q): CB 26.499 26.499 31.547 -5.048 RESID 143 (Q): H 8.222 8.222 7.834 0.388 RESID 144 (S): N 117.221 117.221 115.833 1.388 RESID 144 (S): HA 4.830 4.830 4.843 -0.013 RESID 144 (S): CA 53.218 53.218 55.028 -1.810 RESID 144 (S): CB 60.633 60.633 65.534 -4.901 RESID 144 (S): H 8.248 8.248 8.453 -0.205 RESID 145 (P): HA 4.574 4.574 4.420 0.153 RESID 145 (P): CA 60.040 60.040 62.934 -2.894 RESID 145 (P): CB 29.313 29.313 31.151 -1.838 RESID 146 (V): N 120.628 120.628 124.126 -3.498 RESID 146 (V): HA 4.304 4.304 4.356 -0.052 RESID 146 (V): CA 58.340 58.340 61.087 -2.747 RESID 146 (V): CB 30.060 30.060 34.701 -4.641 RESID 146 (V): H 8.330 8.330 7.934 0.396 RESID 147 (V): N 116.972 116.972 120.613 -3.641 RESID 147 (V): HA 5.704 5.704 4.703 1.001 RESID 147 (V): H 9.040 9.040 8.081 0.959 RESID 148 (T): N 107.103 107.103 112.025 -4.922 RESID 148 (T): HA 4.906 4.906 4.709 0.197 RESID 148 (T): CA 58.020 58.020 61.097 -3.077 RESID 148 (T): CB 67.765 67.765 71.382 -3.616 RESID 148 (T): H 8.442 8.442 8.021 0.421 RESID 149 (R): N 120.370 120.370 127.116 -6.746 RESID 149 (R): HA 5.631 5.631 4.755 0.876 RESID 149 (R): CA 51.979 51.979 55.673 -3.694 RESID 149 (R): CB 33.261 33.261 32.328 0.933 RESID 149 (R): H 7.623 7.623 8.857 -1.234 RESID 150 (S): N 113.789 113.789 119.311 -5.522 RESID 150 (S): HA 4.790 4.790 4.721 0.069 RESID 150 (S): CA 54.647 54.647 57.047 -2.400 RESID 150 (S): CB 63.412 63.412 67.147 -3.736 RESID 150 (S): H 8.709 8.709 8.074 0.635 RESID 151 (C): N 120.824 120.824 121.694 -0.870 RESID 151 (C): HA 5.141 5.141 4.425 0.716 RESID 151 (C): CA 55.095 55.095 59.248 -4.153 RESID 151 (C): CB 42.021 42.021 27.986 14.035 RESID 151 (C): H 8.473 8.473 8.652 -0.179 RESID 152 (S): N 115.253 115.253 115.177 0.076 RESID 152 (S): HA 4.834 4.834 4.677 0.157 RESID 152 (S): CA 54.771 54.771 57.539 -2.768 RESID 152 (S): CB 62.761 62.761 65.816 -3.055 RESID 152 (S): H 9.052 9.052 8.884 0.168 RESID 153 (S): N 120.787 120.787 116.353 4.434 RESID 153 (S): HA 4.930 4.930 4.962 -0.032 RESID 153 (S): CA 55.479 55.479 57.536 -2.058 RESID 153 (S): CB 61.137 61.137 63.691 -2.554 RESID 153 (S): H 8.783 8.783 8.808 -0.025 RESID 154 (S): N 117.808 117.808 115.860 1.948 RESID 154 (S): HA 4.555 4.555 4.682 -0.127 RESID 154 (S): CA 54.084 54.084 58.450 -4.366 RESID 154 (S): CB 60.141 60.141 64.297 -4.156 RESID 154 (S): H 8.300 8.300 7.618 0.682 RESID 155 (C): N 125.978 125.978 126.404 -0.426 RESID 155 (C): HA 4.372 4.372 4.420 -0.048 RESID 155 (C): CA 55.638 55.638 59.519 -3.881 RESID 155 (C): CB 37.300 37.300 25.023 12.277 RESID 155 (C): H 8.668 8.668 8.840 -0.172 RESID 156 (V): N 129.527 129.527 124.555 4.972 RESID 156 (V): HA 4.165 4.165 4.457 -0.292 RESID 156 (V): CA 58.943 58.943 61.160 -2.217 RESID 156 (V): CB 30.381 30.381 34.795 -4.414 RESID 156 (V): H 8.239 8.239 7.875 0.364 RESID 157 (A): N 130.280 130.280 128.302 1.978 RESID 157 (A): HA 4.142 4.142 4.350 -0.208 RESID 157 (A): CA 49.047 49.047 52.438 -3.391 RESID 157 (A): CB 16.567 16.567 19.127 -2.560 RESID 157 (A): H 8.414 8.414 8.259 0.155 RESID 158 (T): N 115.127 115.127 115.679 -0.552 RESID 158 (T): HA 4.214 4.214 4.455 -0.241 RESID 158 (T): CA 59.207 59.207 62.045 -2.838 RESID 158 (T): CB 66.814 66.814 69.697 -2.883 RESID 158 (T): H 8.219 8.219 8.129 0.090 RESID 159 (D): N 125.274 125.274 127.750 -2.476 RESID 159 (D): HA 4.858 4.858 5.010 -0.152 RESID 159 (D): CA 49.315 49.315 52.255 -2.940 RESID 159 (D): CB 38.260 38.260 41.681 -3.421 RESID 159 (D): H 8.548 8.548 8.373 0.175 RESID 160 (P): HA 4.380 4.380 4.472 -0.092 RESID 160 (P): CA 61.319 61.319 63.703 -2.384 RESID 160 (P): CB 29.002 29.002 32.266 -3.264 RESID 161 (D): N 116.981 116.981 117.961 -0.980 RESID 161 (D): HA 4.709 4.709 4.558 0.151 RESID 161 (D): CA 51.383 51.383 54.783 -3.400 RESID 161 (D): CB 37.609 37.609 40.977 -3.369 RESID 161 (D): H 8.402 8.402 8.114 0.288 RESID 162 (S): N 115.678 115.678 113.153 2.525 RESID 162 (S): HA 4.477 4.477 4.133 0.344 RESID 162 (S): CA 55.371 55.371 58.804 -3.433 RESID 162 (S): CB 60.763 60.763 62.441 -1.678 RESID 162 (S): H 7.865 7.865 8.169 -0.304 RESID 163 (I): N 122.425 122.425 118.844 3.581 RESID 163 (I): HA 4.190 4.190 4.001 0.189 RESID 163 (I): CA 58.539 58.539 62.712 -4.173 RESID 163 (I): CB 35.563 35.563 38.380 -2.817 RESID 163 (I): H 8.098 8.098 7.883 0.215 RESID 164 (G): N 112.830 112.830 106.020 6.810 RESID 164 (G): CA 42.342 42.342 45.050 -2.708 RESID 164 (G): H 8.564 8.564 7.818 0.746 RESID 165 (A): N 123.606 123.606 120.630 2.976 RESID 165 (A): HA 4.318 4.318 3.919 0.399 RESID 165 (A): CA 49.188 49.188 52.845 -3.657 RESID 165 (A): CB 16.158 16.158 17.732 -1.574 RESID 165 (A): H 7.901 7.901 8.364 -0.463 RESID 166 (A): N 122.736 122.736 119.235 3.501 RESID 166 (A): HA 4.232 4.232 4.006 0.226 RESID 166 (A): CA 49.778 49.778 53.011 -3.233 RESID 166 (A): CB 16.171 16.171 19.372 -3.201 RESID 166 (A): H 8.243 8.243 8.285 -0.042 RESID 167 (H): N 114.237 114.237 115.163 -0.926 RESID 167 (H): HA 4.987 4.987 5.062 -0.075 RESID 167 (H): CA 51.148 51.148 54.508 -3.360 RESID 167 (H): CB 27.221 27.221 30.348 -3.127 RESID 167 (H): H 7.931 7.931 7.762 0.169 RESID 168 (L): N 123.034 123.034 125.585 -2.551 RESID 168 (L): HA 4.480 4.480 4.535 -0.055 RESID 168 (L): CA 52.044 52.044 54.294 -2.249 RESID 168 (L): CB 40.719 40.719 44.151 -3.432 RESID 168 (L): H 8.371 8.371 8.179 0.192 RESID 169 (I): N 121.493 121.493 121.622 -0.129 RESID 169 (I): HA 4.907 4.907 4.821 0.086 RESID 169 (I): CA 56.856 56.856 60.107 -3.251 RESID 169 (I): CB 37.464 37.464 38.517 -1.053 RESID 169 (I): H 8.097 8.097 8.105 -0.008 RESID 170 (F): N 125.500 125.500 126.965 -1.465 RESID 170 (F): HA 4.930 4.930 4.736 0.194 RESID 170 (F): CA 52.803 52.803 58.290 -5.487 RESID 170 (F): CB 38.773 38.773 42.061 -3.288 RESID 170 (F): H 9.246 9.246 8.309 0.937 RESID 171 (C): N 118.630 118.630 115.183 3.447 RESID 171 (C): HA 5.361 5.361 5.357 0.004 RESID 171 (C): CA 49.869 49.869 56.109 -6.240 RESID 171 (C): CB 42.371 42.371 29.943 12.428 RESID 171 (C): H 8.577 8.577 8.296 0.281 RESID 172 (C): N 118.255 118.255 116.330 1.925 RESID 172 (C): HA 4.459 4.459 4.495 -0.036 RESID 172 (C): CA 51.892 51.892 57.218 -5.326 RESID 172 (C): CB 41.131 41.131 29.752 11.379 RESID 172 (C): H 8.679 8.679 8.356 0.323 RESID 173 (F): N 119.428 119.428 117.956 1.472 RESID 173 (F): HA 5.148 5.148 4.939 0.209 RESID 173 (F): CA 55.243 55.243 57.407 -2.164 RESID 173 (F): CB 37.440 37.440 39.344 -1.904 RESID 173 (F): H 8.810 8.810 8.620 0.190 RESID 174 (R): N 119.247 119.247 120.952 -1.705 RESID 174 (R): HA 4.774 4.774 4.581 0.193 RESID 174 (R): CA 51.136 51.136 54.809 -3.674 RESID 174 (R): CB 31.229 31.229 33.079 -1.850 RESID 174 (R): H 7.450 7.450 7.754 -0.304 RESID 175 (D): N 119.844 119.844 123.897 -4.053 RESID 175 (D): HA 4.846 4.846 4.802 0.044 RESID 175 (D): CA 52.514 52.514 55.200 -2.686 RESID 175 (D): CB 38.535 38.535 40.613 -2.078 RESID 175 (D): H 8.290 8.290 8.648 -0.358 RESID 176 (L): N 114.448 114.448 118.804 -4.356 RESID 176 (L): HA 3.344 3.344 3.807 -0.463 RESID 176 (L): CA 52.139 52.139 55.221 -3.082 RESID 176 (L): CB 33.886 33.886 39.103 -5.218 RESID 176 (L): H 9.298 9.298 8.717 0.581 RESID 177 (C): N 112.101 112.101 115.652 -3.551 RESID 177 (C): HA 4.547 4.547 4.208 0.339 RESID 177 (C): CA 53.532 53.532 60.199 -6.667 RESID 177 (C): CB 41.582 41.582 27.101 14.481 RESID 177 (C): H 7.834 7.834 8.120 -0.286 RESID 178 (N): N 122.157 122.157 118.338 3.819 RESID 178 (N): HA 4.778 4.778 4.706 0.072 RESID 178 (N): CA 49.564 49.564 52.688 -3.124 RESID 178 (N): CB 33.138 33.138 40.455 -7.317 RESID 178 (N): H 9.014 9.014 7.802 1.212 RESID 179 (S): N 109.444 109.444 114.782 -5.338 RESID 179 (S): HA 3.945 3.945 3.927 0.018 RESID 179 (S): CA 55.092 55.092 57.539 -2.447 RESID 179 (S): CB 59.118 59.118 63.509 -4.391 RESID 179 (S): H 7.482 7.482 8.317 -0.835 RESID 180 (E): N 120.035 120.035 121.476 -1.441 RESID 180 (E): HA 4.359 4.359 4.216 0.143 RESID 180 (E): CA 52.226 52.226 56.370 -4.144 RESID 180 (E): CB 28.439 28.439 30.107 -1.668 RESID 180 (E): H 7.936 7.936 7.786 0.150 N HA C CA CB H RESID 102 (K): -5.125 0.151 ----- -3.801 -3.292 -0.308 RESID 103 (C): -3.513 0.145 ----- -9.493 7.688 -0.224 RESID 104 (Y): -2.298 0.588 ----- -2.900 -1.893 -0.413 RESID 105 (T): -4.344 -0.064 ----- -2.803 -1.123 1.282 RESID 106 (C): -14.690 0.086 ----- -2.885 13.957 -0.294 RESID 107 (K): -0.166 0.180 ----- -3.920 -2.053 0.154 RESID 108 (E): 1.040 0.078 ----- -3.885 -4.409 -0.482 RESID 109 (P): ----- 0.159 ----- -3.787 -2.834 ----- RESID 110 (M): -0.223 0.014 ----- -1.950 -0.521 1.289 RESID 111 (T): -0.519 0.147 ----- -2.562 ----- 0.119 RESID 112 (S): -1.740 -0.438 ----- -0.601 -4.790 1.103 RESID 113 (A): -4.142 -0.222 ----- ----- ----- -0.093 RESID 114 (S): -1.538 -0.080 ----- -1.711 -3.034 -0.171 RESID 115 (C): 2.187 0.468 ----- -4.935 14.095 -1.243 RESID 116 (R): 1.334 -0.397 ----- -2.359 -0.837 -0.027 RESID 117 (T): 2.772 -0.326 ----- 0.999 -6.026 0.068 RESID 118 (I): 5.109 0.197 ----- -1.550 -2.304 0.315 RESID 119 (T): 3.275 -0.158 ----- -2.179 -3.957 0.604 RESID 120 (R): 1.705 -0.205 ----- -2.325 -3.523 0.043 RESID 121 (C): 0.655 0.418 ----- -10.277 5.578 0.045 RESID 122 (K): -2.542 -0.096 ----- -1.726 -4.385 0.106 RESID 123 (P): ----- -0.079 ----- -1.859 -3.463 ----- RESID 124 (E): -5.693 0.050 ----- -3.272 -3.449 0.625 RESID 125 (D): 1.474 -0.147 ----- -1.221 -4.612 0.029 RESID 126 (T): 1.681 -0.033 ----- -4.778 -3.454 -0.558 RESID 127 (A): -0.913 0.159 ----- -2.347 -0.218 0.587 RESID 128 (C): -0.889 0.703 ----- -9.779 3.447 0.107 RESID 129 (M): 6.205 0.016 ----- -2.828 -2.424 0.558 RESID 130 (T): 5.275 0.361 ----- -2.577 -3.488 -0.057 RESID 131 (T): 0.971 -0.061 ----- -3.264 -3.496 0.570 RESID 132 (L): -0.671 -0.097 ----- -2.029 -3.768 0.785 RESID 133 (V): 7.515 -0.427 ----- -0.122 -3.272 0.650 RESID 134 (T): -2.160 0.349 ----- -4.073 -3.171 0.038 RESID 135 (V): 1.797 0.458 ----- -5.794 -1.691 0.034 RESID 136 (E): 6.253 0.237 ----- -3.500 4.387 0.203 RESID 137 (A): 2.886 0.013 ----- -1.847 -3.479 0.829 RESID 138 (E): -3.477 0.193 ----- -4.121 -2.817 -0.359 RESID 139 (Y): 0.608 0.088 ----- -0.811 -2.881 0.114 RESID 140 (P): ----- -0.224 ----- -2.400 -2.352 ----- RESID 141 (F): -5.712 0.090 ----- -4.520 -3.638 -0.774 RESID 142 (N): 0.834 -0.047 ----- -3.972 -3.925 -0.727 RESID 143 (Q): 2.124 -0.183 ----- -1.720 -5.048 0.388 RESID 144 (S): 1.388 -0.013 ----- -1.810 -4.901 -0.205 RESID 145 (P): ----- 0.153 ----- -2.894 -1.838 ----- RESID 146 (V): -3.498 -0.052 ----- -2.747 -4.641 0.396 RESID 147 (V): -3.641 1.001 ----- ----- ----- 0.959 RESID 148 (T): -4.922 0.197 ----- -3.077 -3.616 0.421 RESID 149 (R): -6.746 0.876 ----- -3.694 0.933 -1.234 RESID 150 (S): -5.522 0.069 ----- -2.400 -3.736 0.635 RESID 151 (C): -0.870 0.716 ----- -4.153 14.035 -0.179 RESID 152 (S): 0.076 0.157 ----- -2.768 -3.055 0.168 RESID 153 (S): 4.434 -0.032 ----- -2.058 -2.554 -0.025 RESID 154 (S): 1.948 -0.127 ----- -4.366 -4.156 0.682 RESID 155 (C): -0.426 -0.048 ----- -3.881 12.277 -0.172 RESID 156 (V): 4.972 -0.292 ----- -2.217 -4.414 0.364 RESID 157 (A): 1.978 -0.208 ----- -3.391 -2.560 0.155 RESID 158 (T): -0.552 -0.241 ----- -2.838 -2.883 0.090 RESID 159 (D): -2.476 -0.152 ----- -2.940 -3.421 0.175 RESID 160 (P): ----- -0.092 ----- -2.384 -3.264 ----- RESID 161 (D): -0.980 0.151 ----- -3.400 -3.369 0.288 RESID 162 (S): 2.525 0.344 ----- -3.433 -1.678 -0.304 RESID 163 (I): 3.581 0.189 ----- -4.173 -2.817 0.215 RESID 164 (G): 6.810 ----- ----- -2.708 ----- 0.746 RESID 165 (A): 2.976 0.399 ----- -3.657 -1.574 -0.463 RESID 166 (A): 3.501 0.226 ----- -3.233 -3.201 -0.042 RESID 167 (H): -0.926 -0.075 ----- -3.360 -3.127 0.169 RESID 168 (L): -2.551 -0.055 ----- -2.249 -3.432 0.192 RESID 169 (I): -0.129 0.086 ----- -3.251 -1.053 -0.008 RESID 170 (F): -1.465 0.194 ----- -5.487 -3.288 0.937 RESID 171 (C): 3.447 0.004 ----- -6.240 12.428 0.281 RESID 172 (C): 1.925 -0.036 ----- -5.326 11.379 0.323 RESID 173 (F): 1.472 0.209 ----- -2.164 -1.904 0.190 RESID 174 (R): -1.705 0.193 ----- -3.674 -1.850 -0.304 RESID 175 (D): -4.053 0.044 ----- -2.686 -2.078 -0.358 RESID 176 (L): -4.356 -0.463 ----- -3.082 -5.218 0.581 RESID 177 (C): -3.551 0.339 ----- -6.667 14.481 -0.286 RESID 178 (N): 3.819 0.072 ----- -3.124 -7.317 1.212 RESID 179 (S): -5.338 0.018 ----- -2.447 -4.391 -0.835 RESID 180 (E): -1.441 0.143 ----- -4.144 -1.668 0.150 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 75 Average Difference: 0.196 +/- 3.726 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 81 Average Difference: -0.077 +/- 0.273 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: 3.762 ppm Count: 78 Average Difference: 3.288 +/- 1.840 ppm DATA CS_STAT_INFO CB RMS: 5.242 ppm Count: 76 Average Difference: 1.111 +/- 5.157 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 75 Average Difference: -0.133 +/- 0.517 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.093 3.769 RESID 101 (L): HA 4.634 4.634 4.626 0.008 RESID 101 (L): CA 51.876 51.876 54.712 -2.836 RESID 101 (L): CB 42.021 42.021 42.447 -0.426 RESID 101 (L): H 8.754 8.754 8.606 0.148 RESID 102 (K): N 121.006 121.006 126.447 -5.441 RESID 102 (K): HA 5.261 5.261 5.135 0.126 RESID 102 (K): CA 51.592 51.592 55.417 -3.825 RESID 102 (K): CB 32.019 32.019 35.191 -3.172 RESID 102 (K): H 7.879 7.879 8.214 -0.335 RESID 103 (C): N 117.708 117.708 121.531 -3.823 RESID 103 (C): HA 4.946 4.946 4.788 0.158 RESID 103 (C): CA 48.998 48.998 58.327 -9.329 RESID 103 (C): CB 38.912 38.912 30.614 8.298 RESID 103 (C): H 8.427 8.427 8.475 -0.048 RESID 104 (Y): N 121.098 121.098 123.101 -2.003 RESID 104 (Y): HA 5.136 5.136 4.643 0.493 RESID 104 (Y): CA 55.542 55.542 58.941 -3.399 RESID 104 (Y): CB 34.783 34.783 37.212 -2.429 RESID 104 (Y): H 8.442 8.442 9.210 -0.768 RESID 105 (T): N 110.634 110.634 116.662 -6.028 RESID 105 (T): HA 4.624 4.624 4.797 -0.173 RESID 105 (T): CA 57.375 57.375 59.980 -2.604 RESID 105 (T): CB 70.082 70.082 70.727 -0.645 RESID 105 (T): H 9.312 9.312 8.339 0.973 RESID 106 (C): N 109.134 109.134 122.839 -13.705 RESID 106 (C): HA 4.842 4.842 4.716 0.126 RESID 106 (C): CA 54.234 54.234 57.236 -3.002 RESID 106 (C): CB 43.098 43.098 29.327 13.771 RESID 106 (C): H 8.260 8.260 8.654 -0.394 RESID 107 (K): N 120.821 120.821 121.527 -0.706 RESID 107 (K): HA 4.368 4.368 4.135 0.233 RESID 107 (K): CA 54.209 54.209 58.502 -4.293 RESID 107 (K): CB 30.567 30.567 32.847 -2.280 RESID 107 (K): H 8.624 8.624 8.619 0.005 RESID 108 (E): N 118.533 118.533 116.919 1.614 RESID 108 (E): HA 4.728 4.728 4.705 0.023 RESID 108 (E): CA 49.712 49.712 53.879 -4.167 RESID 108 (E): CB 27.002 27.002 31.879 -4.877 RESID 108 (E): H 7.627 7.627 8.038 -0.411 RESID 109 (P): HA 4.557 4.557 4.409 0.148 RESID 109 (P): CA 59.633 59.633 63.186 -3.553 RESID 109 (P): CB 28.572 28.572 31.301 -2.729 RESID 110 (M): N 122.942 122.942 122.243 0.699 RESID 110 (M): HA 4.827 4.827 4.644 0.183 RESID 110 (M): CA 51.502 51.502 54.424 -2.922 RESID 110 (M): CB 34.636 34.636 35.891 -1.255 RESID 110 (M): H 9.017 9.017 7.776 1.241 RESID 111 (T): N 110.441 110.441 116.150 -5.709 RESID 111 (T): HA 4.534 4.534 4.123 0.411 RESID 111 (T): CA 59.025 59.025 63.777 -4.752 RESID 111 (T): H 8.282 8.282 8.448 -0.166 RESID 112 (S): N 115.495 115.495 116.343 -0.848 RESID 112 (S): HA 3.890 3.890 4.383 -0.493 RESID 112 (S): CA 57.930 57.930 58.070 -0.140 RESID 112 (S): CB 59.493 59.493 63.665 -4.172 RESID 112 (S): H 8.739 8.739 7.647 1.092 RESID 113 (A): N 119.080 119.080 127.175 -8.095 RESID 113 (A): HA 4.015 4.015 4.184 -0.169 RESID 113 (A): H 8.374 8.374 8.057 0.317 RESID 114 (S): N 110.843 110.843 110.497 0.346 RESID 114 (S): HA 4.515 4.515 3.997 0.518 RESID 114 (S): CA 55.891 55.891 58.930 -3.039 RESID 114 (S): CB 61.376 61.376 62.107 -0.731 RESID 114 (S): H 7.561 7.561 8.407 -0.846 RESID 115 (C): N 124.537 124.537 122.056 2.481 RESID 115 (C): HA 5.081 5.081 4.409 0.672 RESID 115 (C): CA 53.227 53.227 58.804 -5.577 RESID 115 (C): CB 41.064 41.064 24.269 16.795 RESID 115 (C): H 7.576 7.576 8.493 -0.917 RESID 116 (R): N 121.872 121.872 122.039 -0.167 RESID 116 (R): HA 4.495 4.495 4.698 -0.203 RESID 116 (R): CA 51.903 51.903 55.066 -3.163 RESID 116 (R): CB 28.608 28.608 31.953 -3.345 RESID 116 (R): H 7.869 7.869 7.865 0.004 RESID 117 (T): N 119.541 119.541 116.208 3.333 RESID 117 (T): HA 4.311 4.311 4.700 -0.389 RESID 117 (T): CA 61.472 61.472 60.433 1.039 RESID 117 (T): CB 65.543 65.543 72.035 -6.492 RESID 117 (T): H 8.309 8.309 8.212 0.097 RESID 118 (I): N 129.953 129.953 124.376 5.577 RESID 118 (I): HA 3.924 3.924 3.764 0.160 RESID 118 (I): CA 60.351 60.351 61.857 -1.506 RESID 118 (I): CB 34.735 34.735 37.072 -2.337 RESID 118 (I): H 8.949 8.949 8.473 0.476 RESID 119 (T): N 126.753 126.753 123.917 2.836 RESID 119 (T): HA 4.475 4.475 4.621 -0.146 RESID 119 (T): CA 58.200 58.200 60.798 -2.598 RESID 119 (T): CB 67.794 67.794 71.702 -3.908 RESID 119 (T): H 8.711 8.711 8.241 0.470 RESID 120 (R): N 126.298 126.298 124.482 1.816 RESID 120 (R): HA 4.293 4.293 4.494 -0.201 RESID 120 (R): CA 53.380 53.380 56.046 -2.666 RESID 120 (R): CB 26.640 26.640 29.916 -3.276 RESID 120 (R): H 8.549 8.549 8.407 0.142 RESID 121 (C): N 125.959 125.959 125.129 0.830 RESID 121 (C): HA 4.774 4.774 4.398 0.376 RESID 121 (C): CA 48.887 48.887 58.690 -9.803 RESID 121 (C): CB 33.669 33.669 28.178 5.490 RESID 121 (C): H 8.747 8.747 8.830 -0.083 RESID 122 (K): N 119.892 119.892 122.791 -2.899 RESID 122 (K): HA 4.489 4.489 4.604 -0.115 RESID 122 (K): CA 52.781 52.781 54.697 -1.916 RESID 122 (K): CB 27.458 27.458 31.725 -4.267 RESID 122 (K): H 8.576 8.576 8.409 0.167 RESID 123 (P): HA 4.249 4.249 4.344 -0.095 RESID 123 (P): CA 63.009 63.009 64.906 -1.897 RESID 123 (P): CB 28.688 28.688 31.994 -3.306 RESID 124 (E): N 112.877 112.877 118.722 -5.845 RESID 124 (E): HA 4.222 4.222 4.290 -0.068 RESID 124 (E): CA 54.020 54.020 56.719 -2.699 RESID 124 (E): CB 25.773 25.773 29.408 -3.635 RESID 124 (E): H 8.892 8.892 8.462 0.430 RESID 125 (D): N 120.983 120.983 119.273 1.710 RESID 125 (D): HA 4.514 4.514 4.737 -0.223 RESID 125 (D): CA 53.162 53.162 54.583 -1.421 RESID 125 (D): CB 37.075 37.075 41.673 -4.598 RESID 125 (D): H 7.675 7.675 7.444 0.231 RESID 126 (T): N 110.714 110.714 109.363 1.351 RESID 126 (T): HA 4.445 4.445 4.524 -0.079 RESID 126 (T): CA 57.795 57.795 62.494 -4.699 RESID 126 (T): CB 68.080 68.080 71.360 -3.280 RESID 126 (T): H 8.139 8.139 8.663 -0.524 RESID 127 (A): N 123.060 123.060 122.551 0.509 RESID 127 (A): HA 4.969 4.969 4.564 0.405 RESID 127 (A): CA 47.826 47.826 49.463 -1.637 RESID 127 (A): CB 21.011 21.011 20.381 0.630 RESID 127 (A): H 8.408 8.408 7.592 0.816 RESID 128 (C): N 115.816 115.816 116.362 -0.546 RESID 128 (C): HA 5.405 5.405 4.685 0.720 RESID 128 (C): CA 49.138 49.138 58.873 -9.735 RESID 128 (C): CB 33.728 33.728 30.417 3.311 RESID 128 (C): H 8.764 8.764 8.565 0.199 RESID 129 (M): N 126.078 126.078 119.705 6.373 RESID 129 (M): HA 5.485 5.485 5.530 -0.045 RESID 129 (M): CA 51.630 51.630 54.432 -2.802 RESID 129 (M): CB 35.308 35.308 37.756 -2.448 RESID 129 (M): H 9.366 9.366 8.851 0.515 RESID 130 (T): N 123.706 123.706 117.441 6.265 RESID 130 (T): HA 5.177 5.177 4.954 0.223 RESID 130 (T): CA 59.260 59.260 61.766 -2.506 RESID 130 (T): CB 68.549 68.549 72.141 -3.592 RESID 130 (T): H 8.903 8.903 8.932 -0.029 RESID 131 (T): N 123.644 123.644 120.108 3.536 RESID 131 (T): HA 5.110 5.110 5.118 -0.008 RESID 131 (T): CA 58.370 58.370 61.902 -3.532 RESID 131 (T): CB 66.519 66.519 69.568 -3.049 RESID 131 (T): H 9.284 9.284 8.684 0.600 RESID 132 (L): N 128.424 128.424 125.904 2.520 RESID 132 (L): HA 4.749 4.749 4.813 -0.064 RESID 132 (L): CA 51.916 51.916 53.784 -1.868 RESID 132 (L): CB 40.734 40.734 46.747 -6.013 RESID 132 (L): H 9.132 9.132 8.853 0.279 RESID 133 (V): N 126.950 126.950 116.246 10.704 RESID 133 (V): HA 4.073 4.073 4.584 -0.511 RESID 133 (V): CA 60.262 60.262 61.512 -1.250 RESID 133 (V): CB 29.588 29.588 32.315 -2.727 RESID 133 (V): H 8.781 8.781 8.348 0.433 RESID 134 (T): N 115.286 115.286 118.999 -3.713 RESID 134 (T): HA 4.473 4.473 4.440 0.033 RESID 134 (T): CA 58.340 58.340 62.178 -3.838 RESID 134 (T): CB 66.590 66.590 69.249 -2.659 RESID 134 (T): H 7.870 7.870 8.311 -0.441 RESID 135 (V): N 121.196 121.196 122.369 -1.173 RESID 135 (V): HA 4.291 4.291 4.272 0.019 RESID 135 (V): CA 58.549 58.549 61.784 -3.235 RESID 135 (V): CB 30.204 30.204 33.207 -3.003 RESID 135 (V): H 8.142 8.142 7.459 0.683 RESID 136 (E): N 123.911 123.911 126.764 -2.853 RESID 136 (E): HA 4.322 4.322 4.443 -0.121 RESID 136 (E): CA 53.456 53.456 56.478 -3.022 RESID 136 (E): CB 32.388 32.388 29.365 3.023 RESID 136 (E): H 8.424 8.424 8.896 -0.472 RESID 137 (A): N 124.105 124.105 123.861 0.244 RESID 137 (A): HA 4.288 4.288 4.254 0.034 RESID 137 (A): CA 49.707 49.707 53.126 -3.419 RESID 137 (A): CB 16.293 16.293 19.201 -2.908 RESID 137 (A): H 8.292 8.292 8.306 -0.014 RESID 138 (E): N 117.459 117.459 116.030 1.429 RESID 138 (E): HA 4.262 4.262 4.161 0.101 RESID 138 (E): CA 53.603 53.603 55.712 -2.109 RESID 138 (E): CB 26.856 26.856 30.680 -3.824 RESID 138 (E): H 8.137 8.137 8.011 0.126 RESID 139 (Y): N 119.908 119.908 117.730 2.178 RESID 139 (Y): HA 4.796 4.796 4.882 -0.086 RESID 139 (Y): CA 52.684 52.684 55.190 -2.506 RESID 139 (Y): CB 35.389 35.389 38.494 -3.105 RESID 139 (Y): H 7.916 7.916 7.578 0.338 RESID 140 (P): HA 4.340 4.340 4.339 0.001 RESID 140 (P): CA 60.669 60.669 62.187 -1.518 RESID 140 (P): CB 28.512 28.512 32.646 -4.134 RESID 141 (F): N 117.257 117.257 116.180 1.077 RESID 141 (F): HA 4.603 4.603 4.489 0.114 RESID 141 (F): CA 54.567 54.567 59.023 -4.456 RESID 141 (F): CB 35.676 35.676 38.670 -2.994 RESID 141 (F): H 7.755 7.755 8.283 -0.528 RESID 142 (N): N 118.560 118.560 118.451 0.109 RESID 142 (N): HA 4.655 4.655 4.723 -0.068 RESID 142 (N): CA 50.310 50.310 54.222 -3.912 RESID 142 (N): CB 35.355 35.355 38.975 -3.620 RESID 142 (N): H 8.101 8.101 8.257 -0.156 RESID 143 (Q): N 119.234 119.234 118.410 0.824 RESID 143 (Q): HA 4.379 4.379 4.488 -0.109 RESID 143 (Q): CA 52.922 52.922 55.000 -2.078 RESID 143 (Q): CB 26.499 26.499 31.849 -5.350 RESID 143 (Q): H 8.222 8.222 8.295 -0.073 RESID 144 (S): N 117.221 117.221 114.880 2.341 RESID 144 (S): HA 4.830 4.830 4.250 0.580 RESID 144 (S): CA 53.218 53.218 58.066 -4.848 RESID 144 (S): CB 60.633 60.633 62.052 -1.419 RESID 144 (S): H 8.248 8.248 8.525 -0.277 RESID 145 (P): HA 4.574 4.574 4.469 0.105 RESID 145 (P): CA 60.040 60.040 62.974 -2.934 RESID 145 (P): CB 29.313 29.313 31.915 -2.602 RESID 146 (V): N 120.628 120.628 121.481 -0.853 RESID 146 (V): HA 4.304 4.304 4.564 -0.260 RESID 146 (V): CA 58.340 58.340 60.857 -2.517 RESID 146 (V): CB 30.060 30.060 34.253 -4.193 RESID 146 (V): H 8.330 8.330 7.986 0.344 RESID 147 (V): N 116.972 116.972 119.332 -2.360 RESID 147 (V): HA 5.704 5.704 4.635 1.069 RESID 147 (V): H 9.040 9.040 8.128 0.912 RESID 148 (T): N 107.103 107.103 111.678 -4.575 RESID 148 (T): HA 4.906 4.906 4.693 0.213 RESID 148 (T): CA 58.020 58.020 60.646 -2.626 RESID 148 (T): CB 67.765 67.765 71.713 -3.948 RESID 148 (T): H 8.442 8.442 7.932 0.510 RESID 149 (R): N 120.370 120.370 124.577 -4.207 RESID 149 (R): HA 5.631 5.631 4.873 0.758 RESID 149 (R): CA 51.979 51.979 55.483 -3.504 RESID 149 (R): CB 33.261 33.261 33.189 0.072 RESID 149 (R): H 7.623 7.623 8.822 -1.199 RESID 150 (S): N 113.789 113.789 118.291 -4.502 RESID 150 (S): HA 4.790 4.790 4.789 0.001 RESID 150 (S): CA 54.647 54.647 56.705 -2.058 RESID 150 (S): CB 63.412 63.412 66.393 -2.981 RESID 150 (S): H 8.709 8.709 8.070 0.639 RESID 151 (C): N 120.824 120.824 120.892 -0.068 RESID 151 (C): HA 5.141 5.141 4.430 0.711 RESID 151 (C): CA 55.095 55.095 59.538 -4.443 RESID 151 (C): CB 42.021 42.021 27.267 14.754 RESID 151 (C): H 8.473 8.473 8.579 -0.106 RESID 152 (S): N 115.253 115.253 115.324 -0.071 RESID 152 (S): HA 4.834 4.834 4.630 0.204 RESID 152 (S): CA 54.771 54.771 57.352 -2.581 RESID 152 (S): CB 62.761 62.761 65.609 -2.848 RESID 152 (S): H 9.052 9.052 8.847 0.205 RESID 153 (S): N 120.787 120.787 116.254 4.533 RESID 153 (S): HA 4.930 4.930 4.958 -0.028 RESID 153 (S): CA 55.479 55.479 57.549 -2.070 RESID 153 (S): CB 61.137 61.137 63.680 -2.543 RESID 153 (S): H 8.783 8.783 8.769 0.014 RESID 154 (S): N 117.808 117.808 115.559 2.249 RESID 154 (S): HA 4.555 4.555 4.650 -0.095 RESID 154 (S): CA 54.084 54.084 58.208 -4.124 RESID 154 (S): CB 60.141 60.141 64.055 -3.914 RESID 154 (S): H 8.300 8.300 7.604 0.696 RESID 155 (C): N 125.978 125.978 126.363 -0.385 RESID 155 (C): HA 4.372 4.372 4.367 0.005 RESID 155 (C): CA 55.638 55.638 59.586 -3.948 RESID 155 (C): CB 37.300 37.300 25.170 12.130 RESID 155 (C): H 8.668 8.668 8.723 -0.055 RESID 156 (V): N 129.527 129.527 124.646 4.881 RESID 156 (V): HA 4.165 4.165 4.305 -0.140 RESID 156 (V): CA 58.943 58.943 60.233 -1.290 RESID 156 (V): CB 30.381 30.381 34.536 -4.155 RESID 156 (V): H 8.239 8.239 8.151 0.088 RESID 157 (A): N 130.280 130.280 123.301 6.979 RESID 157 (A): HA 4.142 4.142 4.744 -0.602 RESID 157 (A): CA 49.047 49.047 51.889 -2.842 RESID 157 (A): CB 16.567 16.567 19.808 -3.241 RESID 157 (A): H 8.414 8.414 8.344 0.070 RESID 158 (T): N 115.127 115.127 113.905 1.222 RESID 158 (T): HA 4.214 4.214 4.393 -0.179 RESID 158 (T): CA 59.207 59.207 61.317 -2.110 RESID 158 (T): CB 66.814 66.814 70.590 -3.776 RESID 158 (T): H 8.219 8.219 7.878 0.341 RESID 159 (D): N 125.274 125.274 125.273 0.001 RESID 159 (D): HA 4.858 4.858 5.038 -0.180 RESID 159 (D): CA 49.315 49.315 51.468 -2.154 RESID 159 (D): CB 38.260 38.260 42.295 -4.035 RESID 159 (D): H 8.548 8.548 8.647 -0.099 RESID 160 (P): HA 4.380 4.380 4.425 -0.045 RESID 160 (P): CA 61.319 61.319 64.063 -2.744 RESID 160 (P): CB 29.002 29.002 32.016 -3.014 RESID 161 (D): N 116.981 116.981 117.560 -0.579 RESID 161 (D): HA 4.709 4.709 4.726 -0.017 RESID 161 (D): CA 51.383 51.383 54.236 -2.853 RESID 161 (D): CB 37.609 37.609 40.999 -3.390 RESID 161 (D): H 8.402 8.402 8.007 0.395 RESID 162 (S): N 115.678 115.678 112.853 2.825 RESID 162 (S): HA 4.477 4.477 4.196 0.281 RESID 162 (S): CA 55.371 55.371 59.402 -4.031 RESID 162 (S): CB 60.763 60.763 62.302 -1.539 RESID 162 (S): H 7.865 7.865 7.779 0.086 RESID 163 (I): N 122.425 122.425 119.521 2.904 RESID 163 (I): HA 4.190 4.190 4.159 0.031 RESID 163 (I): CA 58.539 58.539 61.313 -2.775 RESID 163 (I): CB 35.563 35.563 38.065 -2.502 RESID 163 (I): H 8.098 8.098 7.742 0.356 RESID 164 (G): N 112.830 112.830 109.036 3.794 RESID 164 (G): CA 42.342 42.342 44.725 -2.383 RESID 164 (G): H 8.564 8.564 7.688 0.876 RESID 165 (A): N 123.606 123.606 122.595 1.011 RESID 165 (A): HA 4.318 4.318 3.939 0.379 RESID 165 (A): CA 49.188 49.188 53.069 -3.881 RESID 165 (A): CB 16.158 16.158 17.638 -1.480 RESID 165 (A): H 7.901 7.901 8.405 -0.504 RESID 166 (A): N 122.736 122.736 120.821 1.915 RESID 166 (A): HA 4.232 4.232 4.010 0.222 RESID 166 (A): CA 49.778 49.778 53.059 -3.281 RESID 166 (A): CB 16.171 16.171 19.954 -3.783 RESID 166 (A): H 8.243 8.243 8.099 0.144 RESID 167 (H): N 114.237 114.237 115.076 -0.839 RESID 167 (H): HA 4.987 4.987 4.769 0.218 RESID 167 (H): CA 51.148 51.148 54.426 -3.278 RESID 167 (H): CB 27.221 27.221 31.445 -4.224 RESID 167 (H): H 7.931 7.931 7.579 0.352 RESID 168 (L): N 123.034 123.034 125.985 -2.951 RESID 168 (L): HA 4.480 4.480 4.424 0.056 RESID 168 (L): CA 52.044 52.044 54.857 -2.813 RESID 168 (L): CB 40.719 40.719 41.413 -0.694 RESID 168 (L): H 8.371 8.371 8.373 -0.002 RESID 169 (I): N 121.493 121.493 125.760 -4.267 RESID 169 (I): HA 4.907 4.907 4.738 0.169 RESID 169 (I): CA 56.856 56.856 60.629 -3.773 RESID 169 (I): CB 37.464 37.464 38.239 -0.775 RESID 169 (I): H 8.097 8.097 7.956 0.141 RESID 170 (F): N 125.500 125.500 127.698 -2.198 RESID 170 (F): HA 4.930 4.930 4.758 0.172 RESID 170 (F): CA 52.803 52.803 58.081 -5.278 RESID 170 (F): CB 38.773 38.773 42.709 -3.936 RESID 170 (F): H 9.246 9.246 8.074 1.172 RESID 171 (C): N 118.630 118.630 114.864 3.766 RESID 171 (C): HA 5.361 5.361 5.455 -0.094 RESID 171 (C): CA 49.869 49.869 56.171 -6.302 RESID 171 (C): CB 42.371 42.371 30.046 12.325 RESID 171 (C): H 8.577 8.577 8.278 0.299 RESID 172 (C): N 118.255 118.255 115.760 2.495 RESID 172 (C): HA 4.459 4.459 4.747 -0.288 RESID 172 (C): CA 51.892 51.892 57.894 -6.002 RESID 172 (C): CB 41.131 41.131 29.328 11.803 RESID 172 (C): H 8.679 8.679 8.543 0.136 RESID 173 (F): N 119.428 119.428 119.347 0.081 RESID 173 (F): HA 5.148 5.148 4.910 0.238 RESID 173 (F): CA 55.243 55.243 57.744 -2.501 RESID 173 (F): CB 37.440 37.440 39.628 -2.188 RESID 173 (F): H 8.810 8.810 8.733 0.077 RESID 174 (R): N 119.247 119.247 120.575 -1.328 RESID 174 (R): HA 4.774 4.774 4.596 0.178 RESID 174 (R): CA 51.136 51.136 54.792 -3.656 RESID 174 (R): CB 31.229 31.229 33.122 -1.893 RESID 174 (R): H 7.450 7.450 7.811 -0.361 RESID 175 (D): N 119.844 119.844 123.903 -4.059 RESID 175 (D): HA 4.846 4.846 4.822 0.024 RESID 175 (D): CA 52.514 52.514 55.139 -2.625 RESID 175 (D): CB 38.535 38.535 40.620 -2.085 RESID 175 (D): H 8.290 8.290 8.658 -0.368 RESID 176 (L): N 114.448 114.448 118.984 -4.536 RESID 176 (L): HA 3.344 3.344 3.872 -0.528 RESID 176 (L): CA 52.139 52.139 55.313 -3.174 RESID 176 (L): CB 33.886 33.886 39.094 -5.208 RESID 176 (L): H 9.298 9.298 8.944 0.354 RESID 177 (C): N 112.101 112.101 115.107 -3.006 RESID 177 (C): HA 4.547 4.547 4.230 0.317 RESID 177 (C): CA 53.532 53.532 60.083 -6.551 RESID 177 (C): CB 41.582 41.582 27.231 14.351 RESID 177 (C): H 7.834 7.834 7.948 -0.114 RESID 178 (N): N 122.157 122.157 118.227 3.930 RESID 178 (N): HA 4.778 4.778 4.774 0.004 RESID 178 (N): CA 49.564 49.564 52.169 -2.605 RESID 178 (N): CB 33.138 33.138 39.519 -6.381 RESID 178 (N): H 9.014 9.014 7.838 1.176 RESID 179 (S): N 109.444 109.444 116.199 -6.755 RESID 179 (S): HA 3.945 3.945 3.753 0.192 RESID 179 (S): CA 55.092 55.092 58.046 -2.954 RESID 179 (S): CB 59.118 59.118 63.577 -4.459 RESID 179 (S): H 7.482 7.482 8.519 -1.037 RESID 180 (E): N 120.035 120.035 121.352 -1.317 RESID 180 (E): HA 4.359 4.359 4.211 0.148 RESID 180 (E): CA 52.226 52.226 56.390 -4.164 RESID 180 (E): CB 28.439 28.439 30.338 -1.899 RESID 180 (E): H 7.936 7.936 7.952 -0.016 N HA C CA CB H RESID 102 (K): -5.441 0.126 ----- -3.825 -3.172 -0.335 RESID 103 (C): -3.823 0.158 ----- -9.329 8.298 -0.048 RESID 104 (Y): -2.003 0.493 ----- -3.399 -2.429 -0.768 RESID 105 (T): -6.028 -0.173 ----- -2.604 -0.645 0.973 RESID 106 (C): -13.705 0.126 ----- -3.002 13.771 -0.394 RESID 107 (K): -0.706 0.233 ----- -4.293 -2.280 0.005 RESID 108 (E): 1.614 0.023 ----- -4.167 -4.877 -0.411 RESID 109 (P): ----- 0.148 ----- -3.553 -2.729 ----- RESID 110 (M): 0.699 0.183 ----- -2.922 -1.255 1.241 RESID 111 (T): -5.709 0.411 ----- -4.752 ----- -0.166 RESID 112 (S): -0.848 -0.493 ----- -0.140 -4.172 1.092 RESID 113 (A): -8.095 -0.169 ----- ----- ----- 0.317 RESID 114 (S): 0.346 0.518 ----- -3.039 -0.731 -0.846 RESID 115 (C): 2.481 0.672 ----- -5.577 16.795 -0.917 RESID 116 (R): -0.167 -0.203 ----- -3.163 -3.345 0.004 RESID 117 (T): 3.333 -0.389 ----- 1.039 -6.492 0.097 RESID 118 (I): 5.577 0.160 ----- -1.506 -2.337 0.476 RESID 119 (T): 2.836 -0.146 ----- -2.598 -3.908 0.470 RESID 120 (R): 1.816 -0.201 ----- -2.666 -3.276 0.142 RESID 121 (C): 0.830 0.376 ----- -9.803 5.490 -0.083 RESID 122 (K): -2.899 -0.115 ----- -1.916 -4.267 0.167 RESID 123 (P): ----- -0.095 ----- -1.897 -3.306 ----- RESID 124 (E): -5.845 -0.068 ----- -2.699 -3.635 0.430 RESID 125 (D): 1.710 -0.223 ----- -1.421 -4.598 0.231 RESID 126 (T): 1.351 -0.079 ----- -4.699 -3.280 -0.524 RESID 127 (A): 0.509 0.405 ----- -1.637 0.630 0.816 RESID 128 (C): -0.546 0.720 ----- -9.735 3.311 0.199 RESID 129 (M): 6.373 -0.045 ----- -2.802 -2.448 0.515 RESID 130 (T): 6.265 0.223 ----- -2.506 -3.592 -0.029 RESID 131 (T): 3.536 -0.008 ----- -3.532 -3.049 0.600 RESID 132 (L): 2.520 -0.064 ----- -1.868 -6.013 0.279 RESID 133 (V): 10.704 -0.511 ----- -1.250 -2.727 0.433 RESID 134 (T): -3.713 0.033 ----- -3.838 -2.659 -0.441 RESID 135 (V): -1.173 0.019 ----- -3.235 -3.003 0.683 RESID 136 (E): -2.853 -0.121 ----- -3.022 3.023 -0.472 RESID 137 (A): 0.244 0.034 ----- -3.419 -2.908 -0.014 RESID 138 (E): 1.429 0.101 ----- -2.109 -3.824 0.126 RESID 139 (Y): 2.178 -0.086 ----- -2.506 -3.105 0.338 RESID 140 (P): ----- 0.001 ----- -1.518 -4.134 ----- RESID 141 (F): 1.077 0.114 ----- -4.456 -2.994 -0.528 RESID 142 (N): 0.109 -0.068 ----- -3.912 -3.620 -0.156 RESID 143 (Q): 0.824 -0.109 ----- -2.078 -5.350 -0.073 RESID 144 (S): 2.341 0.580 ----- -4.848 -1.419 -0.277 RESID 145 (P): ----- 0.105 ----- -2.934 -2.602 ----- RESID 146 (V): -0.853 -0.260 ----- -2.517 -4.193 0.344 RESID 147 (V): -2.360 1.069 ----- ----- ----- 0.912 RESID 148 (T): -4.575 0.213 ----- -2.626 -3.948 0.510 RESID 149 (R): -4.207 0.758 ----- -3.504 0.072 -1.199 RESID 150 (S): -4.502 0.001 ----- -2.058 -2.981 0.639 RESID 151 (C): -0.068 0.711 ----- -4.443 14.754 -0.106 RESID 152 (S): -0.071 0.204 ----- -2.581 -2.848 0.205 RESID 153 (S): 4.533 -0.028 ----- -2.070 -2.543 0.014 RESID 154 (S): 2.249 -0.095 ----- -4.124 -3.914 0.696 RESID 155 (C): -0.385 0.005 ----- -3.948 12.130 -0.055 RESID 156 (V): 4.881 -0.140 ----- -1.290 -4.155 0.088 RESID 157 (A): 6.979 -0.602 ----- -2.842 -3.241 0.070 RESID 158 (T): 1.222 -0.179 ----- -2.110 -3.776 0.341 RESID 159 (D): 0.001 -0.180 ----- -2.154 -4.035 -0.099 RESID 160 (P): ----- -0.045 ----- -2.744 -3.014 ----- RESID 161 (D): -0.579 -0.017 ----- -2.853 -3.390 0.395 RESID 162 (S): 2.825 0.281 ----- -4.031 -1.539 0.086 RESID 163 (I): 2.904 0.031 ----- -2.775 -2.502 0.356 RESID 164 (G): 3.794 ----- ----- -2.383 ----- 0.876 RESID 165 (A): 1.011 0.379 ----- -3.881 -1.480 -0.504 RESID 166 (A): 1.915 0.222 ----- -3.281 -3.783 0.144 RESID 167 (H): -0.839 0.218 ----- -3.278 -4.224 0.352 RESID 168 (L): -2.951 0.056 ----- -2.813 -0.694 -0.002 RESID 169 (I): -4.267 0.169 ----- -3.773 -0.775 0.141 RESID 170 (F): -2.198 0.172 ----- -5.278 -3.936 1.172 RESID 171 (C): 3.766 -0.094 ----- -6.302 12.325 0.299 RESID 172 (C): 2.495 -0.288 ----- -6.002 11.803 0.136 RESID 173 (F): 0.081 0.238 ----- -2.501 -2.188 0.077 RESID 174 (R): -1.328 0.178 ----- -3.656 -1.893 -0.361 RESID 175 (D): -4.059 0.024 ----- -2.625 -2.085 -0.368 RESID 176 (L): -4.536 -0.528 ----- -3.174 -5.208 0.354 RESID 177 (C): -3.006 0.317 ----- -6.551 14.351 -0.114 RESID 178 (N): 3.930 0.004 ----- -2.605 -6.381 1.176 RESID 179 (S): -6.755 0.192 ----- -2.954 -4.459 -1.037 RESID 180 (E): -1.317 0.148 ----- -4.164 -1.899 -0.016 DATA CS_STAT_INFO N RMS: 3.852 ppm Count: 75 Average Difference: 0.071 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 81 Average Difference: -0.075 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.773 ppm Count: 78 Average Difference: 3.332 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 5.376 ppm Count: 76 Average Difference: 1.091 +/- 5.299 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 75 Average Difference: -0.118 +/- 0.506 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.030 3.832 RESID 101 (L): HA 4.634 4.634 4.598 0.036 RESID 101 (L): CA 51.876 51.876 54.550 -2.674 RESID 101 (L): CB 42.021 42.021 42.260 -0.238 RESID 101 (L): H 8.754 8.754 8.657 0.097 RESID 102 (K): N 121.006 121.006 125.602 -4.596 RESID 102 (K): HA 5.261 5.261 5.160 0.101 RESID 102 (K): CA 51.592 51.592 54.869 -3.277 RESID 102 (K): CB 32.019 32.019 35.596 -3.577 RESID 102 (K): H 7.879 7.879 8.156 -0.277 RESID 103 (C): N 117.708 117.708 120.686 -2.978 RESID 103 (C): HA 4.946 4.946 4.770 0.176 RESID 103 (C): CA 48.998 48.998 58.205 -9.207 RESID 103 (C): CB 38.912 38.912 31.009 7.903 RESID 103 (C): H 8.427 8.427 8.587 -0.160 RESID 104 (Y): N 121.098 121.098 122.774 -1.676 RESID 104 (Y): HA 5.136 5.136 4.570 0.566 RESID 104 (Y): CA 55.542 55.542 58.403 -2.861 RESID 104 (Y): CB 34.783 34.783 36.496 -1.713 RESID 104 (Y): H 8.442 8.442 9.086 -0.644 RESID 105 (T): N 110.634 110.634 114.257 -3.623 RESID 105 (T): HA 4.624 4.624 4.654 -0.030 RESID 105 (T): CA 57.375 57.375 60.394 -3.019 RESID 105 (T): CB 70.082 70.082 71.181 -1.099 RESID 105 (T): H 9.312 9.312 8.161 1.151 RESID 106 (C): N 109.134 109.134 124.435 -15.301 RESID 106 (C): HA 4.842 4.842 4.673 0.169 RESID 106 (C): CA 54.234 54.234 57.092 -2.858 RESID 106 (C): CB 43.098 43.098 29.674 13.424 RESID 106 (C): H 8.260 8.260 8.218 0.042 RESID 107 (K): N 120.821 120.821 120.964 -0.143 RESID 107 (K): HA 4.368 4.368 4.194 0.174 RESID 107 (K): CA 54.209 54.209 58.243 -4.034 RESID 107 (K): CB 30.567 30.567 32.838 -2.271 RESID 107 (K): H 8.624 8.624 8.619 0.005 RESID 108 (E): N 118.533 118.533 118.115 0.418 RESID 108 (E): HA 4.728 4.728 4.744 -0.016 RESID 108 (E): CA 49.712 49.712 53.965 -4.253 RESID 108 (E): CB 27.002 27.002 30.973 -3.971 RESID 108 (E): H 7.627 7.627 8.074 -0.447 RESID 109 (P): HA 4.557 4.557 4.419 0.138 RESID 109 (P): CA 59.633 59.633 63.121 -3.488 RESID 109 (P): CB 28.572 28.572 30.343 -1.771 RESID 110 (M): N 122.942 122.942 116.925 6.017 RESID 110 (M): HA 4.827 4.827 4.757 0.070 RESID 110 (M): CA 51.502 51.502 55.606 -4.104 RESID 110 (M): CB 34.636 34.636 32.959 1.677 RESID 110 (M): H 9.017 9.017 8.145 0.872 RESID 111 (T): N 110.441 110.441 113.208 -2.767 RESID 111 (T): HA 4.534 4.534 4.665 -0.131 RESID 111 (T): CA 59.025 59.025 60.937 -1.912 RESID 111 (T): H 8.282 8.282 7.836 0.446 RESID 112 (S): N 115.495 115.495 122.918 -7.423 RESID 112 (S): HA 3.890 3.890 4.246 -0.356 RESID 112 (S): CA 57.930 57.930 60.573 -2.643 RESID 112 (S): CB 59.493 59.493 63.407 -3.913 RESID 112 (S): H 8.739 8.739 8.845 -0.106 RESID 113 (A): N 119.080 119.080 123.359 -4.279 RESID 113 (A): HA 4.015 4.015 4.362 -0.347 RESID 113 (A): H 8.374 8.374 7.881 0.493 RESID 114 (S): N 110.843 110.843 110.947 -0.104 RESID 114 (S): HA 4.515 4.515 4.438 0.077 RESID 114 (S): CA 55.891 55.891 57.665 -1.774 RESID 114 (S): CB 61.376 61.376 65.035 -3.659 RESID 114 (S): H 7.561 7.561 7.753 -0.192 RESID 115 (C): N 124.537 124.537 124.811 -0.274 RESID 115 (C): HA 5.081 5.081 4.324 0.757 RESID 115 (C): CA 53.227 53.227 59.509 -6.282 RESID 115 (C): CB 41.064 41.064 25.034 16.030 RESID 115 (C): H 7.576 7.576 8.941 -1.365 RESID 116 (R): N 121.872 121.872 126.891 -5.019 RESID 116 (R): HA 4.495 4.495 4.602 -0.107 RESID 116 (R): CA 51.903 51.903 55.497 -3.594 RESID 116 (R): CB 28.608 28.608 32.484 -3.876 RESID 116 (R): H 7.869 7.869 7.878 -0.009 RESID 117 (T): N 119.541 119.541 117.593 1.948 RESID 117 (T): HA 4.311 4.311 4.619 -0.308 RESID 117 (T): CA 61.472 61.472 61.029 0.443 RESID 117 (T): CB 65.543 65.543 71.974 -6.431 RESID 117 (T): H 8.309 8.309 8.438 -0.129 RESID 118 (I): N 129.953 129.953 126.882 3.071 RESID 118 (I): HA 3.924 3.924 3.723 0.201 RESID 118 (I): CA 60.351 60.351 62.011 -1.660 RESID 118 (I): CB 34.735 34.735 37.524 -2.789 RESID 118 (I): H 8.949 8.949 8.668 0.281 RESID 119 (T): N 126.753 126.753 122.739 4.014 RESID 119 (T): HA 4.475 4.475 4.654 -0.179 RESID 119 (T): CA 58.200 58.200 60.504 -2.304 RESID 119 (T): CB 67.794 67.794 71.871 -4.077 RESID 119 (T): H 8.711 8.711 8.138 0.573 RESID 120 (R): N 126.298 126.298 124.347 1.951 RESID 120 (R): HA 4.293 4.293 4.482 -0.189 RESID 120 (R): CA 53.380 53.380 56.043 -2.663 RESID 120 (R): CB 26.640 26.640 29.958 -3.318 RESID 120 (R): H 8.549 8.549 8.452 0.097 RESID 121 (C): N 125.959 125.959 125.122 0.837 RESID 121 (C): HA 4.774 4.774 4.387 0.387 RESID 121 (C): CA 48.887 48.887 58.812 -9.925 RESID 121 (C): CB 33.669 33.669 28.227 5.442 RESID 121 (C): H 8.747 8.747 8.747 -0.000 RESID 122 (K): N 119.892 119.892 122.450 -2.558 RESID 122 (K): HA 4.489 4.489 4.553 -0.064 RESID 122 (K): CA 52.781 52.781 54.534 -1.753 RESID 122 (K): CB 27.458 27.458 31.994 -4.535 RESID 122 (K): H 8.576 8.576 8.441 0.135 RESID 123 (P): HA 4.249 4.249 4.344 -0.095 RESID 123 (P): CA 63.009 63.009 64.748 -1.739 RESID 123 (P): CB 28.688 28.688 32.081 -3.393 RESID 124 (E): N 112.877 112.877 117.769 -4.892 RESID 124 (E): HA 4.222 4.222 4.293 -0.071 RESID 124 (E): CA 54.020 54.020 56.866 -2.846 RESID 124 (E): CB 25.773 25.773 29.119 -3.346 RESID 124 (E): H 8.892 8.892 8.431 0.461 RESID 125 (D): N 120.983 120.983 118.490 2.493 RESID 125 (D): HA 4.514 4.514 4.728 -0.214 RESID 125 (D): CA 53.162 53.162 54.948 -1.786 RESID 125 (D): CB 37.075 37.075 41.927 -4.852 RESID 125 (D): H 7.675 7.675 7.412 0.263 RESID 126 (T): N 110.714 110.714 110.149 0.565 RESID 126 (T): HA 4.445 4.445 4.463 -0.018 RESID 126 (T): CA 57.795 57.795 62.305 -4.510 RESID 126 (T): CB 68.080 68.080 71.306 -3.226 RESID 126 (T): H 8.139 8.139 8.675 -0.536 RESID 127 (A): N 123.060 123.060 122.941 0.119 RESID 127 (A): HA 4.969 4.969 4.921 0.048 RESID 127 (A): CA 47.826 47.826 49.825 -2.000 RESID 127 (A): CB 21.011 21.011 21.279 -0.268 RESID 127 (A): H 8.408 8.408 7.809 0.599 RESID 128 (C): N 115.816 115.816 116.969 -1.153 RESID 128 (C): HA 5.405 5.405 4.690 0.715 RESID 128 (C): CA 49.138 49.138 58.936 -9.798 RESID 128 (C): CB 33.728 33.728 30.110 3.618 RESID 128 (C): H 8.764 8.764 8.663 0.101 RESID 129 (M): N 126.078 126.078 119.965 6.113 RESID 129 (M): HA 5.485 5.485 5.324 0.161 RESID 129 (M): CA 51.630 51.630 54.468 -2.838 RESID 129 (M): CB 35.308 35.308 37.667 -2.360 RESID 129 (M): H 9.366 9.366 8.862 0.504 RESID 130 (T): N 123.706 123.706 120.679 3.027 RESID 130 (T): HA 5.177 5.177 4.795 0.382 RESID 130 (T): CA 59.260 59.260 61.878 -2.618 RESID 130 (T): CB 68.549 68.549 71.454 -2.905 RESID 130 (T): H 8.903 8.903 9.095 -0.192 RESID 131 (T): N 123.644 123.644 123.438 0.206 RESID 131 (T): HA 5.110 5.110 4.721 0.389 RESID 131 (T): CA 58.370 58.370 62.379 -4.009 RESID 131 (T): CB 66.519 66.519 69.203 -2.684 RESID 131 (T): H 9.284 9.284 8.761 0.523 RESID 132 (L): N 128.424 128.424 128.988 -0.564 RESID 132 (L): HA 4.749 4.749 4.898 -0.149 RESID 132 (L): CA 51.916 51.916 54.025 -2.109 RESID 132 (L): CB 40.734 40.734 44.350 -3.616 RESID 132 (L): H 9.132 9.132 8.258 0.874 RESID 133 (V): N 126.950 126.950 121.864 5.086 RESID 133 (V): HA 4.073 4.073 4.335 -0.262 RESID 133 (V): CA 60.262 60.262 60.969 -0.707 RESID 133 (V): CB 29.588 29.588 33.011 -3.423 RESID 133 (V): H 8.781 8.781 8.613 0.168 RESID 134 (T): N 115.286 115.286 115.767 -0.481 RESID 134 (T): HA 4.473 4.473 4.017 0.456 RESID 134 (T): CA 58.340 58.340 63.767 -5.427 RESID 134 (T): CB 66.590 66.590 67.884 -1.294 RESID 134 (T): H 7.870 7.870 8.279 -0.409 RESID 135 (V): N 121.196 121.196 114.896 6.300 RESID 135 (V): HA 4.291 4.291 4.451 -0.160 RESID 135 (V): CA 58.549 58.549 59.627 -1.077 RESID 135 (V): CB 30.204 30.204 34.778 -4.574 RESID 135 (V): H 8.142 8.142 7.488 0.654 RESID 136 (E): N 123.911 123.911 119.591 4.320 RESID 136 (E): HA 4.322 4.322 4.492 -0.170 RESID 136 (E): CA 53.456 53.456 55.857 -2.401 RESID 136 (E): CB 32.388 32.388 30.703 1.685 RESID 136 (E): H 8.424 8.424 8.249 0.175 RESID 137 (A): N 124.105 124.105 127.276 -3.171 RESID 137 (A): HA 4.288 4.288 4.341 -0.053 RESID 137 (A): CA 49.707 49.707 53.206 -3.499 RESID 137 (A): CB 16.293 16.293 19.433 -3.140 RESID 137 (A): H 8.292 8.292 8.718 -0.426 RESID 138 (E): N 117.459 117.459 117.108 0.351 RESID 138 (E): HA 4.262 4.262 4.482 -0.220 RESID 138 (E): CA 53.603 53.603 55.624 -2.022 RESID 138 (E): CB 26.856 26.856 31.195 -4.339 RESID 138 (E): H 8.137 8.137 7.822 0.315 RESID 139 (Y): N 119.908 119.908 122.401 -2.493 RESID 139 (Y): HA 4.796 4.796 4.846 -0.050 RESID 139 (Y): CA 52.684 52.684 54.864 -2.180 RESID 139 (Y): CB 35.389 35.389 38.938 -3.549 RESID 139 (Y): H 7.916 7.916 8.629 -0.713 RESID 140 (P): HA 4.340 4.340 4.521 -0.181 RESID 140 (P): CA 60.669 60.669 62.229 -1.560 RESID 140 (P): CB 28.512 28.512 32.398 -3.886 RESID 141 (F): N 117.257 117.257 118.523 -1.266 RESID 141 (F): HA 4.603 4.603 4.222 0.381 RESID 141 (F): CA 54.567 54.567 59.285 -4.718 RESID 141 (F): CB 35.676 35.676 39.330 -3.654 RESID 141 (F): H 7.755 7.755 8.361 -0.606 RESID 142 (N): N 118.560 118.560 117.448 1.112 RESID 142 (N): HA 4.655 4.655 4.711 -0.056 RESID 142 (N): CA 50.310 50.310 52.384 -2.074 RESID 142 (N): CB 35.355 35.355 39.510 -4.155 RESID 142 (N): H 8.101 8.101 7.735 0.366 RESID 143 (Q): N 119.234 119.234 122.293 -3.059 RESID 143 (Q): HA 4.379 4.379 4.625 -0.246 RESID 143 (Q): CA 52.922 52.922 54.907 -1.985 RESID 143 (Q): CB 26.499 26.499 30.037 -3.538 RESID 143 (Q): H 8.222 8.222 8.411 -0.189 RESID 144 (S): N 117.221 117.221 114.722 2.499 RESID 144 (S): HA 4.830 4.830 4.672 0.158 RESID 144 (S): CA 53.218 53.218 57.380 -4.162 RESID 144 (S): CB 60.633 60.633 63.694 -3.061 RESID 144 (S): H 8.248 8.248 8.290 -0.042 RESID 145 (P): HA 4.574 4.574 4.444 0.130 RESID 145 (P): CA 60.040 60.040 62.769 -2.729 RESID 145 (P): CB 29.313 29.313 31.198 -1.885 RESID 146 (V): N 120.628 120.628 124.228 -3.600 RESID 146 (V): HA 4.304 4.304 4.410 -0.106 RESID 146 (V): CA 58.340 58.340 60.410 -2.070 RESID 146 (V): CB 30.060 30.060 34.926 -4.866 RESID 146 (V): H 8.330 8.330 7.835 0.495 RESID 147 (V): N 116.972 116.972 119.214 -2.242 RESID 147 (V): HA 5.704 5.704 4.537 1.167 RESID 147 (V): H 9.040 9.040 8.066 0.974 RESID 148 (T): N 107.103 107.103 113.920 -6.817 RESID 148 (T): HA 4.906 4.906 4.649 0.257 RESID 148 (T): CA 58.020 58.020 61.110 -3.090 RESID 148 (T): CB 67.765 67.765 70.115 -2.350 RESID 148 (T): H 8.442 8.442 8.196 0.246 RESID 149 (R): N 120.370 120.370 129.791 -9.421 RESID 149 (R): HA 5.631 5.631 4.804 0.827 RESID 149 (R): CA 51.979 51.979 55.747 -3.768 RESID 149 (R): CB 33.261 33.261 32.330 0.931 RESID 149 (R): H 7.623 7.623 8.686 -1.063 RESID 150 (S): N 113.789 113.789 118.477 -4.688 RESID 150 (S): HA 4.790 4.790 4.823 -0.033 RESID 150 (S): CA 54.647 54.647 56.740 -2.093 RESID 150 (S): CB 63.412 63.412 66.183 -2.771 RESID 150 (S): H 8.709 8.709 8.339 0.370 RESID 151 (C): N 120.824 120.824 120.352 0.472 RESID 151 (C): HA 5.141 5.141 4.362 0.779 RESID 151 (C): CA 55.095 55.095 59.255 -4.160 RESID 151 (C): CB 42.021 42.021 27.040 14.981 RESID 151 (C): H 8.473 8.473 8.492 -0.019 RESID 152 (S): N 115.253 115.253 115.990 -0.737 RESID 152 (S): HA 4.834 4.834 4.763 0.071 RESID 152 (S): CA 54.771 54.771 56.753 -1.982 RESID 152 (S): CB 62.761 62.761 65.254 -2.493 RESID 152 (S): H 9.052 9.052 8.893 0.159 RESID 153 (S): N 120.787 120.787 116.807 3.980 RESID 153 (S): HA 4.930 4.930 4.890 0.040 RESID 153 (S): CA 55.479 55.479 57.505 -2.026 RESID 153 (S): CB 61.137 61.137 64.001 -2.864 RESID 153 (S): H 8.783 8.783 8.802 -0.019 RESID 154 (S): N 117.808 117.808 116.626 1.182 RESID 154 (S): HA 4.555 4.555 4.718 -0.163 RESID 154 (S): CA 54.084 54.084 57.919 -3.835 RESID 154 (S): CB 60.141 60.141 63.566 -3.425 RESID 154 (S): H 8.300 8.300 7.632 0.668 RESID 155 (C): N 125.978 125.978 125.324 0.654 RESID 155 (C): HA 4.372 4.372 4.364 0.008 RESID 155 (C): CA 55.638 55.638 59.418 -3.780 RESID 155 (C): CB 37.300 37.300 25.121 12.179 RESID 155 (C): H 8.668 8.668 8.871 -0.203 RESID 156 (V): N 129.527 129.527 128.049 1.478 RESID 156 (V): HA 4.165 4.165 4.285 -0.120 RESID 156 (V): CA 58.943 58.943 61.849 -2.906 RESID 156 (V): CB 30.381 30.381 34.707 -4.326 RESID 156 (V): H 8.239 8.239 8.087 0.152 RESID 157 (A): N 130.280 130.280 129.934 0.346 RESID 157 (A): HA 4.142 4.142 4.386 -0.244 RESID 157 (A): CA 49.047 49.047 52.059 -3.011 RESID 157 (A): CB 16.567 16.567 19.224 -2.657 RESID 157 (A): H 8.414 8.414 8.405 0.009 RESID 158 (T): N 115.127 115.127 114.989 0.138 RESID 158 (T): HA 4.214 4.214 4.399 -0.185 RESID 158 (T): CA 59.207 59.207 62.135 -2.928 RESID 158 (T): CB 66.814 66.814 68.439 -1.625 RESID 158 (T): H 8.219 8.219 8.468 -0.249 RESID 159 (D): N 125.274 125.274 121.406 3.868 RESID 159 (D): HA 4.858 4.858 4.768 0.090 RESID 159 (D): CA 49.315 49.315 52.371 -3.056 RESID 159 (D): CB 38.260 38.260 42.097 -3.837 RESID 159 (D): H 8.548 8.548 7.375 1.173 RESID 160 (P): HA 4.380 4.380 4.372 0.008 RESID 160 (P): CA 61.319 61.319 63.893 -2.574 RESID 160 (P): CB 29.002 29.002 32.227 -3.225 RESID 161 (D): N 116.981 116.981 117.541 -0.560 RESID 161 (D): HA 4.709 4.709 4.599 0.110 RESID 161 (D): CA 51.383 51.383 54.546 -3.163 RESID 161 (D): CB 37.609 37.609 41.291 -3.682 RESID 161 (D): H 8.402 8.402 7.911 0.491 RESID 162 (S): N 115.678 115.678 111.368 4.310 RESID 162 (S): HA 4.477 4.477 4.147 0.330 RESID 162 (S): CA 55.371 55.371 59.532 -4.162 RESID 162 (S): CB 60.763 60.763 62.017 -1.254 RESID 162 (S): H 7.865 7.865 8.189 -0.324 RESID 163 (I): N 122.425 122.425 119.309 3.116 RESID 163 (I): HA 4.190 4.190 4.076 0.114 RESID 163 (I): CA 58.539 58.539 62.478 -3.939 RESID 163 (I): CB 35.563 35.563 38.163 -2.600 RESID 163 (I): H 8.098 8.098 7.810 0.288 RESID 164 (G): N 112.830 112.830 107.430 5.400 RESID 164 (G): CA 42.342 42.342 44.350 -2.008 RESID 164 (G): H 8.564 8.564 7.990 0.574 RESID 165 (A): N 123.606 123.606 122.172 1.434 RESID 165 (A): HA 4.318 4.318 3.935 0.383 RESID 165 (A): CA 49.188 49.188 52.735 -3.547 RESID 165 (A): CB 16.158 16.158 17.274 -1.116 RESID 165 (A): H 7.901 7.901 8.323 -0.422 RESID 166 (A): N 122.736 122.736 120.413 2.323 RESID 166 (A): HA 4.232 4.232 4.104 0.128 RESID 166 (A): CA 49.778 49.778 53.017 -3.239 RESID 166 (A): CB 16.171 16.171 19.481 -3.310 RESID 166 (A): H 8.243 8.243 8.397 -0.154 RESID 167 (H): N 114.237 114.237 115.051 -0.814 RESID 167 (H): HA 4.987 4.987 4.709 0.278 RESID 167 (H): CA 51.148 51.148 55.217 -4.069 RESID 167 (H): CB 27.221 27.221 30.826 -3.605 RESID 167 (H): H 7.931 7.931 7.849 0.082 RESID 168 (L): N 123.034 123.034 125.863 -2.829 RESID 168 (L): HA 4.480 4.480 4.594 -0.114 RESID 168 (L): CA 52.044 52.044 54.183 -2.139 RESID 168 (L): CB 40.719 40.719 41.915 -1.196 RESID 168 (L): H 8.371 8.371 8.177 0.194 RESID 169 (I): N 121.493 121.493 125.339 -3.846 RESID 169 (I): HA 4.907 4.907 4.553 0.354 RESID 169 (I): CA 56.856 56.856 60.685 -3.829 RESID 169 (I): CB 37.464 37.464 37.456 0.007 RESID 169 (I): H 8.097 8.097 8.138 -0.041 RESID 170 (F): N 125.500 125.500 127.283 -1.783 RESID 170 (F): HA 4.930 4.930 4.690 0.240 RESID 170 (F): CA 52.803 52.803 58.482 -5.679 RESID 170 (F): CB 38.773 38.773 41.783 -3.010 RESID 170 (F): H 9.246 9.246 8.364 0.882 RESID 171 (C): N 118.630 118.630 115.900 2.730 RESID 171 (C): HA 5.361 5.361 5.426 -0.065 RESID 171 (C): CA 49.869 49.869 56.113 -6.244 RESID 171 (C): CB 42.371 42.371 29.929 12.442 RESID 171 (C): H 8.577 8.577 8.275 0.302 RESID 172 (C): N 118.255 118.255 116.183 2.072 RESID 172 (C): HA 4.459 4.459 4.496 -0.037 RESID 172 (C): CA 51.892 51.892 57.141 -5.248 RESID 172 (C): CB 41.131 41.131 29.717 11.414 RESID 172 (C): H 8.679 8.679 8.399 0.280 RESID 173 (F): N 119.428 119.428 117.942 1.486 RESID 173 (F): HA 5.148 5.148 4.959 0.189 RESID 173 (F): CA 55.243 55.243 57.371 -2.128 RESID 173 (F): CB 37.440 37.440 39.670 -2.230 RESID 173 (F): H 8.810 8.810 8.535 0.275 RESID 174 (R): N 119.247 119.247 121.378 -2.131 RESID 174 (R): HA 4.774 4.774 4.612 0.162 RESID 174 (R): CA 51.136 51.136 54.878 -3.742 RESID 174 (R): CB 31.229 31.229 33.398 -2.168 RESID 174 (R): H 7.450 7.450 7.771 -0.321 RESID 175 (D): N 119.844 119.844 123.431 -3.587 RESID 175 (D): HA 4.846 4.846 4.818 0.028 RESID 175 (D): CA 52.514 52.514 55.258 -2.744 RESID 175 (D): CB 38.535 38.535 40.473 -1.938 RESID 175 (D): H 8.290 8.290 8.635 -0.345 RESID 176 (L): N 114.448 114.448 118.657 -4.209 RESID 176 (L): HA 3.344 3.344 3.804 -0.460 RESID 176 (L): CA 52.139 52.139 55.218 -3.079 RESID 176 (L): CB 33.886 33.886 39.036 -5.150 RESID 176 (L): H 9.298 9.298 8.780 0.518 RESID 177 (C): N 112.101 112.101 115.692 -3.591 RESID 177 (C): HA 4.547 4.547 4.218 0.329 RESID 177 (C): CA 53.532 53.532 60.170 -6.638 RESID 177 (C): CB 41.582 41.582 27.164 14.418 RESID 177 (C): H 7.834 7.834 8.104 -0.270 RESID 178 (N): N 122.157 122.157 116.715 5.442 RESID 178 (N): HA 4.778 4.778 4.751 0.027 RESID 178 (N): CA 49.564 49.564 52.409 -2.845 RESID 178 (N): CB 33.138 33.138 40.207 -7.069 RESID 178 (N): H 9.014 9.014 7.912 1.102 RESID 179 (S): N 109.444 109.444 114.646 -5.202 RESID 179 (S): HA 3.945 3.945 3.993 -0.048 RESID 179 (S): CA 55.092 55.092 58.836 -3.744 RESID 179 (S): CB 59.118 59.118 63.327 -4.208 RESID 179 (S): H 7.482 7.482 8.736 -1.254 RESID 180 (E): N 120.035 120.035 121.759 -1.724 RESID 180 (E): HA 4.359 4.359 4.246 0.113 RESID 180 (E): CA 52.226 52.226 56.879 -4.653 RESID 180 (E): CB 28.439 28.439 30.302 -1.863 RESID 180 (E): H 7.936 7.936 8.057 -0.121 N HA C CA CB H RESID 102 (K): -4.596 0.101 ----- -3.277 -3.577 -0.277 RESID 103 (C): -2.978 0.176 ----- -9.207 7.903 -0.160 RESID 104 (Y): -1.676 0.566 ----- -2.861 -1.713 -0.644 RESID 105 (T): -3.623 -0.030 ----- -3.019 -1.099 1.151 RESID 106 (C): -15.301 0.169 ----- -2.858 13.424 0.042 RESID 107 (K): -0.143 0.174 ----- -4.034 -2.271 0.005 RESID 108 (E): 0.418 -0.016 ----- -4.253 -3.971 -0.447 RESID 109 (P): ----- 0.138 ----- -3.488 -1.771 ----- RESID 110 (M): 6.017 0.070 ----- -4.104 1.677 0.872 RESID 111 (T): -2.767 -0.131 ----- -1.912 ----- 0.446 RESID 112 (S): -7.423 -0.356 ----- -2.643 -3.913 -0.106 RESID 113 (A): -4.279 -0.347 ----- ----- ----- 0.493 RESID 114 (S): -0.104 0.077 ----- -1.774 -3.659 -0.192 RESID 115 (C): -0.274 0.757 ----- -6.282 16.030 -1.365 RESID 116 (R): -5.019 -0.107 ----- -3.594 -3.876 -0.009 RESID 117 (T): 1.948 -0.308 ----- 0.443 -6.431 -0.129 RESID 118 (I): 3.071 0.201 ----- -1.660 -2.789 0.281 RESID 119 (T): 4.014 -0.179 ----- -2.304 -4.077 0.573 RESID 120 (R): 1.951 -0.189 ----- -2.663 -3.318 0.097 RESID 121 (C): 0.837 0.387 ----- -9.925 5.442 -0.000 RESID 122 (K): -2.558 -0.064 ----- -1.753 -4.535 0.135 RESID 123 (P): ----- -0.095 ----- -1.739 -3.393 ----- RESID 124 (E): -4.892 -0.071 ----- -2.846 -3.346 0.461 RESID 125 (D): 2.493 -0.214 ----- -1.786 -4.852 0.263 RESID 126 (T): 0.565 -0.018 ----- -4.510 -3.226 -0.536 RESID 127 (A): 0.119 0.048 ----- -2.000 -0.268 0.599 RESID 128 (C): -1.153 0.715 ----- -9.798 3.618 0.101 RESID 129 (M): 6.113 0.161 ----- -2.838 -2.360 0.504 RESID 130 (T): 3.027 0.382 ----- -2.618 -2.905 -0.192 RESID 131 (T): 0.206 0.389 ----- -4.009 -2.684 0.523 RESID 132 (L): -0.564 -0.149 ----- -2.109 -3.616 0.874 RESID 133 (V): 5.086 -0.262 ----- -0.707 -3.423 0.168 RESID 134 (T): -0.481 0.456 ----- -5.427 -1.294 -0.409 RESID 135 (V): 6.300 -0.160 ----- -1.077 -4.574 0.654 RESID 136 (E): 4.320 -0.170 ----- -2.401 1.685 0.175 RESID 137 (A): -3.171 -0.053 ----- -3.499 -3.140 -0.426 RESID 138 (E): 0.351 -0.220 ----- -2.022 -4.339 0.315 RESID 139 (Y): -2.493 -0.050 ----- -2.180 -3.549 -0.713 RESID 140 (P): ----- -0.181 ----- -1.560 -3.886 ----- RESID 141 (F): -1.266 0.381 ----- -4.718 -3.654 -0.606 RESID 142 (N): 1.112 -0.056 ----- -2.074 -4.155 0.366 RESID 143 (Q): -3.059 -0.246 ----- -1.985 -3.538 -0.189 RESID 144 (S): 2.499 0.158 ----- -4.162 -3.061 -0.042 RESID 145 (P): ----- 0.130 ----- -2.729 -1.885 ----- RESID 146 (V): -3.600 -0.106 ----- -2.070 -4.866 0.495 RESID 147 (V): -2.242 1.167 ----- ----- ----- 0.974 RESID 148 (T): -6.817 0.257 ----- -3.090 -2.350 0.246 RESID 149 (R): -9.421 0.827 ----- -3.768 0.931 -1.063 RESID 150 (S): -4.688 -0.033 ----- -2.093 -2.771 0.370 RESID 151 (C): 0.472 0.779 ----- -4.160 14.981 -0.019 RESID 152 (S): -0.737 0.071 ----- -1.982 -2.493 0.159 RESID 153 (S): 3.980 0.040 ----- -2.026 -2.864 -0.019 RESID 154 (S): 1.182 -0.163 ----- -3.835 -3.425 0.668 RESID 155 (C): 0.654 0.008 ----- -3.780 12.179 -0.203 RESID 156 (V): 1.478 -0.120 ----- -2.906 -4.326 0.152 RESID 157 (A): 0.346 -0.244 ----- -3.011 -2.657 0.009 RESID 158 (T): 0.138 -0.185 ----- -2.928 -1.625 -0.249 RESID 159 (D): 3.868 0.090 ----- -3.056 -3.837 1.173 RESID 160 (P): ----- 0.008 ----- -2.574 -3.225 ----- RESID 161 (D): -0.560 0.110 ----- -3.163 -3.682 0.491 RESID 162 (S): 4.310 0.330 ----- -4.162 -1.254 -0.324 RESID 163 (I): 3.116 0.114 ----- -3.939 -2.600 0.288 RESID 164 (G): 5.400 ----- ----- -2.008 ----- 0.574 RESID 165 (A): 1.434 0.383 ----- -3.547 -1.116 -0.422 RESID 166 (A): 2.323 0.128 ----- -3.239 -3.310 -0.154 RESID 167 (H): -0.814 0.278 ----- -4.069 -3.605 0.082 RESID 168 (L): -2.829 -0.114 ----- -2.139 -1.196 0.194 RESID 169 (I): -3.846 0.354 ----- -3.829 0.007 -0.041 RESID 170 (F): -1.783 0.240 ----- -5.679 -3.010 0.882 RESID 171 (C): 2.730 -0.065 ----- -6.244 12.442 0.302 RESID 172 (C): 2.072 -0.037 ----- -5.248 11.414 0.280 RESID 173 (F): 1.486 0.189 ----- -2.128 -2.230 0.275 RESID 174 (R): -2.131 0.162 ----- -3.742 -2.168 -0.321 RESID 175 (D): -3.587 0.028 ----- -2.744 -1.938 -0.345 RESID 176 (L): -4.209 -0.460 ----- -3.079 -5.150 0.518 RESID 177 (C): -3.591 0.329 ----- -6.638 14.418 -0.270 RESID 178 (N): 5.442 0.027 ----- -2.845 -7.069 1.102 RESID 179 (S): -5.202 -0.048 ----- -3.744 -4.208 -1.254 RESID 180 (E): -1.724 0.113 ----- -4.653 -1.863 -0.121 DATA CS_STAT_INFO N RMS: 3.830 ppm Count: 75 Average Difference: 0.412 +/- 3.834 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 81 Average Difference: -0.078 +/- 0.288 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: 3.784 ppm Count: 78 Average Difference: 3.343 +/- 1.785 ppm DATA CS_STAT_INFO CB RMS: 5.281 ppm Count: 76 Average Difference: 1.014 +/- 5.217 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 75 Average Difference: -0.096 +/- 0.508 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.739 4.123 RESID 101 (L): HA 4.634 4.634 4.613 0.021 RESID 101 (L): CA 51.876 51.876 54.548 -2.672 RESID 101 (L): CB 42.021 42.021 42.299 -0.278 RESID 101 (L): H 8.754 8.754 8.579 0.175 RESID 102 (K): N 121.006 121.006 125.961 -4.955 RESID 102 (K): HA 5.261 5.261 5.120 0.141 RESID 102 (K): CA 51.592 51.592 54.958 -3.366 RESID 102 (K): CB 32.019 32.019 34.884 -2.865 RESID 102 (K): H 7.879 7.879 8.216 -0.337 RESID 103 (C): N 117.708 117.708 121.136 -3.428 RESID 103 (C): HA 4.946 4.946 4.756 0.190 RESID 103 (C): CA 48.998 48.998 58.259 -9.261 RESID 103 (C): CB 38.912 38.912 30.950 7.962 RESID 103 (C): H 8.427 8.427 8.468 -0.041 RESID 104 (Y): N 121.098 121.098 122.613 -1.515 RESID 104 (Y): HA 5.136 5.136 4.625 0.511 RESID 104 (Y): CA 55.542 55.542 58.261 -2.719 RESID 104 (Y): CB 34.783 34.783 36.466 -1.683 RESID 104 (Y): H 8.442 8.442 9.202 -0.760 RESID 105 (T): N 110.634 110.634 114.349 -3.715 RESID 105 (T): HA 4.624 4.624 4.868 -0.244 RESID 105 (T): CA 57.375 57.375 60.484 -3.109 RESID 105 (T): CB 70.082 70.082 70.121 -0.039 RESID 105 (T): H 9.312 9.312 8.176 1.136 RESID 106 (C): N 109.134 109.134 124.586 -15.452 RESID 106 (C): HA 4.842 4.842 4.731 0.111 RESID 106 (C): CA 54.234 54.234 56.977 -2.743 RESID 106 (C): CB 43.098 43.098 29.318 13.780 RESID 106 (C): H 8.260 8.260 8.367 -0.107 RESID 107 (K): N 120.821 120.821 119.692 1.129 RESID 107 (K): HA 4.368 4.368 4.422 -0.054 RESID 107 (K): CA 54.209 54.209 57.826 -3.617 RESID 107 (K): CB 30.567 30.567 32.979 -2.412 RESID 107 (K): H 8.624 8.624 8.789 -0.165 RESID 108 (E): N 118.533 118.533 119.891 -1.358 RESID 108 (E): HA 4.728 4.728 4.719 0.009 RESID 108 (E): CA 49.712 49.712 53.436 -3.724 RESID 108 (E): CB 27.002 27.002 29.481 -2.479 RESID 108 (E): H 7.627 7.627 8.074 -0.447 RESID 109 (P): HA 4.557 4.557 4.376 0.181 RESID 109 (P): CA 59.633 59.633 63.119 -3.486 RESID 109 (P): CB 28.572 28.572 31.436 -2.865 RESID 110 (M): N 122.942 122.942 121.591 1.351 RESID 110 (M): HA 4.827 4.827 4.702 0.125 RESID 110 (M): CA 51.502 51.502 54.488 -2.986 RESID 110 (M): CB 34.636 34.636 34.666 -0.030 RESID 110 (M): H 9.017 9.017 7.848 1.169 RESID 111 (T): N 110.441 110.441 115.802 -5.361 RESID 111 (T): HA 4.534 4.534 4.541 -0.007 RESID 111 (T): CA 59.025 59.025 63.136 -4.111 RESID 111 (T): H 8.282 8.282 8.109 0.173 RESID 112 (S): N 115.495 115.495 120.159 -4.664 RESID 112 (S): HA 3.890 3.890 4.142 -0.252 RESID 112 (S): CA 57.930 57.930 59.345 -1.415 RESID 112 (S): CB 59.493 59.493 62.808 -3.315 RESID 112 (S): H 8.739 8.739 8.974 -0.235 RESID 113 (A): N 119.080 119.080 123.044 -3.964 RESID 113 (A): HA 4.015 4.015 4.192 -0.177 RESID 113 (A): H 8.374 8.374 7.490 0.884 RESID 114 (S): N 110.843 110.843 111.617 -0.774 RESID 114 (S): HA 4.515 4.515 4.112 0.403 RESID 114 (S): CA 55.891 55.891 57.963 -2.072 RESID 114 (S): CB 61.376 61.376 61.894 -0.518 RESID 114 (S): H 7.561 7.561 7.791 -0.230 RESID 115 (C): N 124.537 124.537 123.859 0.678 RESID 115 (C): HA 5.081 5.081 4.247 0.834 RESID 115 (C): CA 53.227 53.227 59.723 -6.496 RESID 115 (C): CB 41.064 41.064 24.816 16.248 RESID 115 (C): H 7.576 7.576 8.745 -1.169 RESID 116 (R): N 121.872 121.872 128.178 -6.306 RESID 116 (R): HA 4.495 4.495 4.497 -0.002 RESID 116 (R): CA 51.903 51.903 55.859 -3.956 RESID 116 (R): CB 28.608 28.608 32.296 -3.688 RESID 116 (R): H 7.869 7.869 8.021 -0.152 RESID 117 (T): N 119.541 119.541 116.101 3.440 RESID 117 (T): HA 4.311 4.311 4.657 -0.346 RESID 117 (T): CA 61.472 61.472 61.625 -0.153 RESID 117 (T): CB 65.543 65.543 71.384 -5.841 RESID 117 (T): H 8.309 8.309 8.337 -0.028 RESID 118 (I): N 129.953 129.953 127.030 2.923 RESID 118 (I): HA 3.924 3.924 3.734 0.190 RESID 118 (I): CA 60.351 60.351 62.128 -1.777 RESID 118 (I): CB 34.735 34.735 37.530 -2.795 RESID 118 (I): H 8.949 8.949 8.623 0.326 RESID 119 (T): N 126.753 126.753 123.642 3.111 RESID 119 (T): HA 4.475 4.475 4.632 -0.157 RESID 119 (T): CA 58.200 58.200 60.836 -2.635 RESID 119 (T): CB 67.794 67.794 72.125 -4.331 RESID 119 (T): H 8.711 8.711 8.309 0.402 RESID 120 (R): N 126.298 126.298 124.274 2.024 RESID 120 (R): HA 4.293 4.293 4.474 -0.181 RESID 120 (R): CA 53.380 53.380 56.083 -2.703 RESID 120 (R): CB 26.640 26.640 29.910 -3.270 RESID 120 (R): H 8.549 8.549 8.402 0.147 RESID 121 (C): N 125.959 125.959 124.296 1.663 RESID 121 (C): HA 4.774 4.774 4.385 0.389 RESID 121 (C): CA 48.887 48.887 58.636 -9.749 RESID 121 (C): CB 33.669 33.669 28.273 5.396 RESID 121 (C): H 8.747 8.747 8.646 0.101 RESID 122 (K): N 119.892 119.892 122.419 -2.527 RESID 122 (K): HA 4.489 4.489 4.526 -0.037 RESID 122 (K): CA 52.781 52.781 54.869 -2.088 RESID 122 (K): CB 27.458 27.458 31.829 -4.371 RESID 122 (K): H 8.576 8.576 8.424 0.152 RESID 123 (P): HA 4.249 4.249 4.387 -0.138 RESID 123 (P): CA 63.009 63.009 64.603 -1.594 RESID 123 (P): CB 28.688 28.688 32.091 -3.403 RESID 124 (E): N 112.877 112.877 117.669 -4.792 RESID 124 (E): HA 4.222 4.222 4.190 0.032 RESID 124 (E): CA 54.020 54.020 56.775 -2.755 RESID 124 (E): CB 25.773 25.773 29.268 -3.495 RESID 124 (E): H 8.892 8.892 8.445 0.447 RESID 125 (D): N 120.983 120.983 120.033 0.950 RESID 125 (D): HA 4.514 4.514 4.779 -0.265 RESID 125 (D): CA 53.162 53.162 54.755 -1.593 RESID 125 (D): CB 37.075 37.075 42.394 -5.319 RESID 125 (D): H 7.675 7.675 7.427 0.248 RESID 126 (T): N 110.714 110.714 112.593 -1.879 RESID 126 (T): HA 4.445 4.445 4.522 -0.077 RESID 126 (T): CA 57.795 57.795 61.627 -3.832 RESID 126 (T): CB 68.080 68.080 70.871 -2.791 RESID 126 (T): H 8.139 8.139 8.051 0.088 RESID 127 (A): N 123.060 123.060 122.473 0.587 RESID 127 (A): HA 4.969 4.969 4.658 0.311 RESID 127 (A): CA 47.826 47.826 49.612 -1.786 RESID 127 (A): CB 21.011 21.011 20.658 0.353 RESID 127 (A): H 8.408 8.408 7.732 0.676 RESID 128 (C): N 115.816 115.816 117.621 -1.805 RESID 128 (C): HA 5.405 5.405 4.660 0.745 RESID 128 (C): CA 49.138 49.138 58.465 -9.327 RESID 128 (C): CB 33.728 33.728 30.580 3.148 RESID 128 (C): H 8.764 8.764 8.526 0.238 RESID 129 (M): N 126.078 126.078 119.208 6.870 RESID 129 (M): HA 5.485 5.485 4.932 0.553 RESID 129 (M): CA 51.630 51.630 55.125 -3.495 RESID 129 (M): CB 35.308 35.308 37.060 -1.752 RESID 129 (M): H 9.366 9.366 8.920 0.446 RESID 130 (T): N 123.706 123.706 119.179 4.527 RESID 130 (T): HA 5.177 5.177 5.195 -0.018 RESID 130 (T): CA 59.260 59.260 60.853 -1.593 RESID 130 (T): CB 68.549 68.549 72.160 -3.611 RESID 130 (T): H 8.903 8.903 7.925 0.978 RESID 131 (T): N 123.644 123.644 119.085 4.559 RESID 131 (T): HA 5.110 5.110 4.822 0.288 RESID 131 (T): CA 58.370 58.370 61.844 -3.474 RESID 131 (T): CB 66.519 66.519 70.075 -3.556 RESID 131 (T): H 9.284 9.284 8.971 0.313 RESID 132 (L): N 128.424 128.424 124.737 3.687 RESID 132 (L): HA 4.749 4.749 4.740 0.009 RESID 132 (L): CA 51.916 51.916 54.446 -2.530 RESID 132 (L): CB 40.734 40.734 46.571 -5.837 RESID 132 (L): H 9.132 9.132 8.469 0.663 RESID 133 (V): N 126.950 126.950 116.972 9.978 RESID 133 (V): HA 4.073 4.073 5.016 -0.943 RESID 133 (V): CA 60.262 60.262 60.065 0.197 RESID 133 (V): CB 29.588 29.588 31.967 -2.379 RESID 133 (V): H 8.781 8.781 8.361 0.420 RESID 134 (T): N 115.286 115.286 117.630 -2.344 RESID 134 (T): HA 4.473 4.473 4.146 0.327 RESID 134 (T): CA 58.340 58.340 62.569 -4.229 RESID 134 (T): CB 66.590 66.590 69.443 -2.853 RESID 134 (T): H 7.870 7.870 8.013 -0.143 RESID 135 (V): N 121.196 121.196 118.224 2.972 RESID 135 (V): HA 4.291 4.291 3.878 0.413 RESID 135 (V): CA 58.549 58.549 63.845 -5.296 RESID 135 (V): CB 30.204 30.204 31.579 -1.375 RESID 135 (V): H 8.142 8.142 8.390 -0.248 RESID 136 (E): N 123.911 123.911 119.796 4.115 RESID 136 (E): HA 4.322 4.322 4.159 0.163 RESID 136 (E): CA 53.456 53.456 56.765 -3.309 RESID 136 (E): CB 32.388 32.388 30.234 2.154 RESID 136 (E): H 8.424 8.424 8.044 0.380 RESID 137 (A): N 124.105 124.105 127.589 -3.484 RESID 137 (A): HA 4.288 4.288 4.542 -0.254 RESID 137 (A): CA 49.707 49.707 51.996 -2.289 RESID 137 (A): CB 16.293 16.293 19.683 -3.390 RESID 137 (A): H 8.292 8.292 8.426 -0.134 RESID 138 (E): N 117.459 117.459 123.999 -6.540 RESID 138 (E): HA 4.262 4.262 4.049 0.213 RESID 138 (E): CA 53.603 53.603 57.270 -3.667 RESID 138 (E): CB 26.856 26.856 30.113 -3.257 RESID 138 (E): H 8.137 8.137 8.562 -0.425 RESID 139 (Y): N 119.908 119.908 119.464 0.444 RESID 139 (Y): HA 4.796 4.796 4.875 -0.079 RESID 139 (Y): CA 52.684 52.684 54.185 -1.501 RESID 139 (Y): CB 35.389 35.389 38.342 -2.953 RESID 139 (Y): H 7.916 7.916 7.977 -0.061 RESID 140 (P): HA 4.340 4.340 4.704 -0.364 RESID 140 (P): CA 60.669 60.669 63.077 -2.408 RESID 140 (P): CB 28.512 28.512 32.277 -3.765 RESID 141 (F): N 117.257 117.257 124.658 -7.401 RESID 141 (F): HA 4.603 4.603 4.468 0.135 RESID 141 (F): CA 54.567 54.567 58.282 -3.715 RESID 141 (F): CB 35.676 35.676 40.468 -4.792 RESID 141 (F): H 7.755 7.755 7.846 -0.091 RESID 142 (N): N 118.560 118.560 119.521 -0.961 RESID 142 (N): HA 4.655 4.655 4.299 0.356 RESID 142 (N): CA 50.310 50.310 53.903 -3.593 RESID 142 (N): CB 35.355 35.355 38.155 -2.800 RESID 142 (N): H 8.101 8.101 8.388 -0.287 RESID 143 (Q): N 119.234 119.234 116.957 2.277 RESID 143 (Q): HA 4.379 4.379 4.534 -0.155 RESID 143 (Q): CA 52.922 52.922 55.867 -2.945 RESID 143 (Q): CB 26.499 26.499 29.942 -3.443 RESID 143 (Q): H 8.222 8.222 8.007 0.215 RESID 144 (S): N 117.221 117.221 116.982 0.239 RESID 144 (S): HA 4.830 4.830 4.908 -0.078 RESID 144 (S): CA 53.218 53.218 55.059 -1.841 RESID 144 (S): CB 60.633 60.633 64.646 -4.013 RESID 144 (S): H 8.248 8.248 8.439 -0.191 RESID 145 (P): HA 4.574 4.574 4.509 0.065 RESID 145 (P): CA 60.040 60.040 62.996 -2.956 RESID 145 (P): CB 29.313 29.313 29.988 -0.675 RESID 146 (V): N 120.628 120.628 118.526 2.102 RESID 146 (V): HA 4.304 4.304 4.475 -0.171 RESID 146 (V): CA 58.340 58.340 59.980 -1.640 RESID 146 (V): CB 30.060 30.060 34.124 -4.064 RESID 146 (V): H 8.330 8.330 7.852 0.478 RESID 147 (V): N 116.972 116.972 118.163 -1.191 RESID 147 (V): HA 5.704 5.704 4.884 0.820 RESID 147 (V): H 9.040 9.040 8.214 0.826 RESID 148 (T): N 107.103 107.103 110.370 -3.267 RESID 148 (T): HA 4.906 4.906 4.779 0.127 RESID 148 (T): CA 58.020 58.020 60.840 -2.820 RESID 148 (T): CB 67.765 67.765 71.800 -4.035 RESID 148 (T): H 8.442 8.442 8.159 0.283 RESID 149 (R): N 120.370 120.370 120.721 -0.351 RESID 149 (R): HA 5.631 5.631 5.020 0.611 RESID 149 (R): CA 51.979 51.979 55.747 -3.768 RESID 149 (R): CB 33.261 33.261 33.527 -0.266 RESID 149 (R): H 7.623 7.623 8.646 -1.023 RESID 150 (S): N 113.789 113.789 118.298 -4.509 RESID 150 (S): HA 4.790 4.790 4.849 -0.059 RESID 150 (S): CA 54.647 54.647 57.013 -2.366 RESID 150 (S): CB 63.412 63.412 66.153 -2.741 RESID 150 (S): H 8.709 8.709 8.683 0.026 RESID 151 (C): N 120.824 120.824 119.601 1.223 RESID 151 (C): HA 5.141 5.141 4.409 0.732 RESID 151 (C): CA 55.095 55.095 59.199 -4.104 RESID 151 (C): CB 42.021 42.021 27.348 14.673 RESID 151 (C): H 8.473 8.473 8.602 -0.129 RESID 152 (S): N 115.253 115.253 115.920 -0.667 RESID 152 (S): HA 4.834 4.834 4.791 0.043 RESID 152 (S): CA 54.771 54.771 56.605 -1.834 RESID 152 (S): CB 62.761 62.761 64.769 -2.008 RESID 152 (S): H 9.052 9.052 8.796 0.256 RESID 153 (S): N 120.787 120.787 117.348 3.439 RESID 153 (S): HA 4.930 4.930 4.662 0.268 RESID 153 (S): CA 55.479 55.479 57.642 -2.163 RESID 153 (S): CB 61.137 61.137 63.372 -2.235 RESID 153 (S): H 8.783 8.783 8.705 0.078 RESID 154 (S): N 117.808 117.808 115.405 2.403 RESID 154 (S): HA 4.555 4.555 4.655 -0.100 RESID 154 (S): CA 54.084 54.084 57.958 -3.874 RESID 154 (S): CB 60.141 60.141 64.414 -4.273 RESID 154 (S): H 8.300 8.300 7.576 0.724 RESID 155 (C): N 125.978 125.978 125.694 0.284 RESID 155 (C): HA 4.372 4.372 4.340 0.032 RESID 155 (C): CA 55.638 55.638 59.628 -3.990 RESID 155 (C): CB 37.300 37.300 24.894 12.406 RESID 155 (C): H 8.668 8.668 8.646 0.022 RESID 156 (V): N 129.527 129.527 127.828 1.699 RESID 156 (V): HA 4.165 4.165 4.209 -0.044 RESID 156 (V): CA 58.943 58.943 60.909 -1.966 RESID 156 (V): CB 30.381 30.381 35.588 -5.207 RESID 156 (V): H 8.239 8.239 7.915 0.324 RESID 157 (A): N 130.280 130.280 128.330 1.950 RESID 157 (A): HA 4.142 4.142 4.426 -0.284 RESID 157 (A): CA 49.047 49.047 52.539 -3.492 RESID 157 (A): CB 16.567 16.567 18.702 -2.135 RESID 157 (A): H 8.414 8.414 8.491 -0.077 RESID 158 (T): N 115.127 115.127 116.999 -1.872 RESID 158 (T): HA 4.214 4.214 4.344 -0.130 RESID 158 (T): CA 59.207 59.207 62.172 -2.965 RESID 158 (T): CB 66.814 66.814 70.835 -4.021 RESID 158 (T): H 8.219 8.219 8.083 0.136 RESID 159 (D): N 125.274 125.274 123.924 1.350 RESID 159 (D): HA 4.858 4.858 4.770 0.088 RESID 159 (D): CA 49.315 49.315 51.917 -2.602 RESID 159 (D): CB 38.260 38.260 41.602 -3.342 RESID 159 (D): H 8.548 8.548 8.189 0.359 RESID 160 (P): HA 4.380 4.380 4.409 -0.029 RESID 160 (P): CA 61.319 61.319 63.963 -2.644 RESID 160 (P): CB 29.002 29.002 32.240 -3.238 RESID 161 (D): N 116.981 116.981 119.263 -2.282 RESID 161 (D): HA 4.709 4.709 4.577 0.132 RESID 161 (D): CA 51.383 51.383 55.563 -4.180 RESID 161 (D): CB 37.609 37.609 41.412 -3.803 RESID 161 (D): H 8.402 8.402 7.915 0.487 RESID 162 (S): N 115.678 115.678 112.612 3.066 RESID 162 (S): HA 4.477 4.477 4.366 0.111 RESID 162 (S): CA 55.371 55.371 58.631 -3.260 RESID 162 (S): CB 60.763 60.763 62.476 -1.713 RESID 162 (S): H 7.865 7.865 8.441 -0.576 RESID 163 (I): N 122.425 122.425 118.158 4.267 RESID 163 (I): HA 4.190 4.190 4.065 0.125 RESID 163 (I): CA 58.539 58.539 61.435 -2.896 RESID 163 (I): CB 35.563 35.563 37.130 -1.567 RESID 163 (I): H 8.098 8.098 8.281 -0.183 RESID 164 (G): N 112.830 112.830 105.809 7.021 RESID 164 (G): CA 42.342 42.342 44.947 -2.605 RESID 164 (G): H 8.564 8.564 7.865 0.699 RESID 165 (A): N 123.606 123.606 121.867 1.739 RESID 165 (A): HA 4.318 4.318 3.960 0.358 RESID 165 (A): CA 49.188 49.188 53.304 -4.116 RESID 165 (A): CB 16.158 16.158 18.120 -1.962 RESID 165 (A): H 7.901 7.901 8.429 -0.528 RESID 166 (A): N 122.736 122.736 118.732 4.004 RESID 166 (A): HA 4.232 4.232 4.771 -0.539 RESID 166 (A): CA 49.778 49.778 51.394 -1.616 RESID 166 (A): CB 16.171 16.171 18.811 -2.640 RESID 166 (A): H 8.243 8.243 8.226 0.017 RESID 167 (H): N 114.237 114.237 116.946 -2.709 RESID 167 (H): HA 4.987 4.987 4.804 0.183 RESID 167 (H): CA 51.148 51.148 55.806 -4.658 RESID 167 (H): CB 27.221 27.221 29.914 -2.693 RESID 167 (H): H 7.931 7.931 8.443 -0.512 RESID 168 (L): N 123.034 123.034 123.971 -0.937 RESID 168 (L): HA 4.480 4.480 4.554 -0.074 RESID 168 (L): CA 52.044 52.044 54.366 -2.322 RESID 168 (L): CB 40.719 40.719 40.392 0.327 RESID 168 (L): H 8.371 8.371 7.549 0.822 RESID 169 (I): N 121.493 121.493 123.453 -1.960 RESID 169 (I): HA 4.907 4.907 4.722 0.185 RESID 169 (I): CA 56.856 56.856 59.022 -2.166 RESID 169 (I): CB 37.464 37.464 38.011 -0.547 RESID 169 (I): H 8.097 8.097 7.660 0.437 RESID 170 (F): N 125.500 125.500 127.317 -1.817 RESID 170 (F): HA 4.930 4.930 4.719 0.211 RESID 170 (F): CA 52.803 52.803 57.120 -4.317 RESID 170 (F): CB 38.773 38.773 41.698 -2.925 RESID 170 (F): H 9.246 9.246 8.186 1.060 RESID 171 (C): N 118.630 118.630 119.640 -1.010 RESID 171 (C): HA 5.361 5.361 5.459 -0.098 RESID 171 (C): CA 49.869 49.869 55.417 -5.548 RESID 171 (C): CB 42.371 42.371 29.570 12.801 RESID 171 (C): H 8.577 8.577 8.568 0.009 RESID 172 (C): N 118.255 118.255 115.758 2.497 RESID 172 (C): HA 4.459 4.459 4.717 -0.258 RESID 172 (C): CA 51.892 51.892 57.721 -5.829 RESID 172 (C): CB 41.131 41.131 29.272 11.859 RESID 172 (C): H 8.679 8.679 8.407 0.272 RESID 173 (F): N 119.428 119.428 119.106 0.322 RESID 173 (F): HA 5.148 5.148 4.962 0.186 RESID 173 (F): CA 55.243 55.243 57.674 -2.431 RESID 173 (F): CB 37.440 37.440 39.771 -2.331 RESID 173 (F): H 8.810 8.810 8.669 0.141 RESID 174 (R): N 119.247 119.247 120.814 -1.567 RESID 174 (R): HA 4.774 4.774 4.620 0.154 RESID 174 (R): CA 51.136 51.136 54.654 -3.518 RESID 174 (R): CB 31.229 31.229 33.373 -2.144 RESID 174 (R): H 7.450 7.450 7.815 -0.365 RESID 175 (D): N 119.844 119.844 123.908 -4.064 RESID 175 (D): HA 4.846 4.846 4.792 0.054 RESID 175 (D): CA 52.514 52.514 55.123 -2.609 RESID 175 (D): CB 38.535 38.535 40.518 -1.983 RESID 175 (D): H 8.290 8.290 8.639 -0.349 RESID 176 (L): N 114.448 114.448 119.057 -4.609 RESID 176 (L): HA 3.344 3.344 3.836 -0.492 RESID 176 (L): CA 52.139 52.139 55.282 -3.143 RESID 176 (L): CB 33.886 33.886 39.090 -5.204 RESID 176 (L): H 9.298 9.298 8.821 0.477 RESID 177 (C): N 112.101 112.101 115.340 -3.239 RESID 177 (C): HA 4.547 4.547 4.249 0.298 RESID 177 (C): CA 53.532 53.532 60.093 -6.561 RESID 177 (C): CB 41.582 41.582 27.248 14.334 RESID 177 (C): H 7.834 7.834 7.952 -0.118 RESID 178 (N): N 122.157 122.157 118.411 3.746 RESID 178 (N): HA 4.778 4.778 4.827 -0.049 RESID 178 (N): CA 49.564 49.564 52.052 -2.488 RESID 178 (N): CB 33.138 33.138 40.549 -7.411 RESID 178 (N): H 9.014 9.014 7.904 1.111 RESID 179 (S): N 109.444 109.444 115.374 -5.930 RESID 179 (S): HA 3.945 3.945 3.926 0.019 RESID 179 (S): CA 55.092 55.092 58.348 -3.256 RESID 179 (S): CB 59.118 59.118 63.844 -4.726 RESID 179 (S): H 7.482 7.482 8.556 -1.074 RESID 180 (E): N 120.035 120.035 119.976 0.059 RESID 180 (E): HA 4.359 4.359 4.358 0.001 RESID 180 (E): CA 52.226 52.226 55.385 -3.159 RESID 180 (E): CB 28.439 28.439 30.649 -2.210 RESID 180 (E): H 7.936 7.936 7.802 0.134 N HA C CA CB H RESID 102 (K): -4.955 0.141 ----- -3.366 -2.865 -0.337 RESID 103 (C): -3.428 0.190 ----- -9.261 7.962 -0.041 RESID 104 (Y): -1.515 0.511 ----- -2.719 -1.683 -0.760 RESID 105 (T): -3.715 -0.244 ----- -3.109 -0.039 1.136 RESID 106 (C): -15.452 0.111 ----- -2.743 13.780 -0.107 RESID 107 (K): 1.129 -0.054 ----- -3.617 -2.412 -0.165 RESID 108 (E): -1.358 0.009 ----- -3.724 -2.479 -0.447 RESID 109 (P): ----- 0.181 ----- -3.486 -2.865 ----- RESID 110 (M): 1.351 0.125 ----- -2.986 -0.030 1.169 RESID 111 (T): -5.361 -0.007 ----- -4.111 ----- 0.173 RESID 112 (S): -4.664 -0.252 ----- -1.415 -3.315 -0.235 RESID 113 (A): -3.964 -0.177 ----- ----- ----- 0.884 RESID 114 (S): -0.774 0.403 ----- -2.072 -0.518 -0.230 RESID 115 (C): 0.678 0.834 ----- -6.496 16.248 -1.169 RESID 116 (R): -6.306 -0.002 ----- -3.956 -3.688 -0.152 RESID 117 (T): 3.440 -0.346 ----- -0.153 -5.841 -0.028 RESID 118 (I): 2.923 0.190 ----- -1.777 -2.795 0.326 RESID 119 (T): 3.111 -0.157 ----- -2.635 -4.331 0.402 RESID 120 (R): 2.024 -0.181 ----- -2.703 -3.270 0.147 RESID 121 (C): 1.663 0.389 ----- -9.749 5.396 0.101 RESID 122 (K): -2.527 -0.037 ----- -2.088 -4.371 0.152 RESID 123 (P): ----- -0.138 ----- -1.594 -3.403 ----- RESID 124 (E): -4.792 0.032 ----- -2.755 -3.495 0.447 RESID 125 (D): 0.950 -0.265 ----- -1.593 -5.319 0.248 RESID 126 (T): -1.879 -0.077 ----- -3.832 -2.791 0.088 RESID 127 (A): 0.587 0.311 ----- -1.786 0.353 0.676 RESID 128 (C): -1.805 0.745 ----- -9.327 3.148 0.238 RESID 129 (M): 6.870 0.553 ----- -3.495 -1.752 0.446 RESID 130 (T): 4.527 -0.018 ----- -1.593 -3.611 0.978 RESID 131 (T): 4.559 0.288 ----- -3.474 -3.556 0.313 RESID 132 (L): 3.687 0.009 ----- -2.530 -5.837 0.663 RESID 133 (V): 9.978 -0.943 ----- 0.197 -2.379 0.420 RESID 134 (T): -2.344 0.327 ----- -4.229 -2.853 -0.143 RESID 135 (V): 2.972 0.413 ----- -5.296 -1.375 -0.248 RESID 136 (E): 4.115 0.163 ----- -3.309 2.154 0.380 RESID 137 (A): -3.484 -0.254 ----- -2.289 -3.390 -0.134 RESID 138 (E): -6.540 0.213 ----- -3.667 -3.257 -0.425 RESID 139 (Y): 0.444 -0.079 ----- -1.501 -2.953 -0.061 RESID 140 (P): ----- -0.364 ----- -2.408 -3.765 ----- RESID 141 (F): -7.401 0.135 ----- -3.715 -4.792 -0.091 RESID 142 (N): -0.961 0.356 ----- -3.593 -2.800 -0.287 RESID 143 (Q): 2.277 -0.155 ----- -2.945 -3.443 0.215 RESID 144 (S): 0.239 -0.078 ----- -1.841 -4.013 -0.191 RESID 145 (P): ----- 0.065 ----- -2.956 -0.675 ----- RESID 146 (V): 2.102 -0.171 ----- -1.640 -4.064 0.478 RESID 147 (V): -1.191 0.820 ----- ----- ----- 0.826 RESID 148 (T): -3.267 0.127 ----- -2.820 -4.035 0.283 RESID 149 (R): -0.351 0.611 ----- -3.768 -0.266 -1.023 RESID 150 (S): -4.509 -0.059 ----- -2.366 -2.741 0.026 RESID 151 (C): 1.223 0.732 ----- -4.104 14.673 -0.129 RESID 152 (S): -0.667 0.043 ----- -1.834 -2.008 0.256 RESID 153 (S): 3.439 0.268 ----- -2.163 -2.235 0.078 RESID 154 (S): 2.403 -0.100 ----- -3.874 -4.273 0.724 RESID 155 (C): 0.284 0.032 ----- -3.990 12.406 0.022 RESID 156 (V): 1.699 -0.044 ----- -1.966 -5.207 0.324 RESID 157 (A): 1.950 -0.284 ----- -3.492 -2.135 -0.077 RESID 158 (T): -1.872 -0.130 ----- -2.965 -4.021 0.136 RESID 159 (D): 1.350 0.088 ----- -2.602 -3.342 0.359 RESID 160 (P): ----- -0.029 ----- -2.644 -3.238 ----- RESID 161 (D): -2.282 0.132 ----- -4.180 -3.803 0.487 RESID 162 (S): 3.066 0.111 ----- -3.260 -1.713 -0.576 RESID 163 (I): 4.267 0.125 ----- -2.896 -1.567 -0.183 RESID 164 (G): 7.021 ----- ----- -2.605 ----- 0.699 RESID 165 (A): 1.739 0.358 ----- -4.116 -1.962 -0.528 RESID 166 (A): 4.004 -0.539 ----- -1.616 -2.640 0.017 RESID 167 (H): -2.709 0.183 ----- -4.658 -2.693 -0.512 RESID 168 (L): -0.937 -0.074 ----- -2.322 0.327 0.822 RESID 169 (I): -1.960 0.185 ----- -2.166 -0.547 0.437 RESID 170 (F): -1.817 0.211 ----- -4.317 -2.925 1.060 RESID 171 (C): -1.010 -0.098 ----- -5.548 12.801 0.009 RESID 172 (C): 2.497 -0.258 ----- -5.829 11.859 0.272 RESID 173 (F): 0.322 0.186 ----- -2.431 -2.331 0.141 RESID 174 (R): -1.567 0.154 ----- -3.518 -2.144 -0.365 RESID 175 (D): -4.064 0.054 ----- -2.609 -1.983 -0.349 RESID 176 (L): -4.609 -0.492 ----- -3.143 -5.204 0.477 RESID 177 (C): -3.239 0.298 ----- -6.561 14.334 -0.118 RESID 178 (N): 3.746 -0.049 ----- -2.488 -7.411 1.111 RESID 179 (S): -5.930 0.019 ----- -3.256 -4.726 -1.074 RESID 180 (E): 0.059 0.001 ----- -3.159 -2.210 0.134 DATA CS_STAT_INFO N RMS: 3.891 ppm Count: 75 Average Difference: 0.299 +/- 3.906 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 81 Average Difference: -0.062 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.694 ppm Count: 78 Average Difference: 3.273 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 5.302 ppm Count: 76 Average Difference: 0.950 +/- 5.251 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 75 Average Difference: -0.117 +/- 0.493 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.799 3.063 RESID 101 (L): HA 4.634 4.634 4.655 -0.021 RESID 101 (L): CA 51.876 51.876 54.942 -3.066 RESID 101 (L): CB 42.021 42.021 42.538 -0.517 RESID 101 (L): H 8.754 8.754 8.691 0.063 RESID 102 (K): N 121.006 121.006 125.980 -4.974 RESID 102 (K): HA 5.261 5.261 5.181 0.080 RESID 102 (K): CA 51.592 51.592 55.525 -3.933 RESID 102 (K): CB 32.019 32.019 35.759 -3.740 RESID 102 (K): H 7.879 7.879 7.591 0.288 RESID 103 (C): N 117.708 117.708 120.574 -2.866 RESID 103 (C): HA 4.946 4.946 4.780 0.166 RESID 103 (C): CA 48.998 48.998 58.275 -9.277 RESID 103 (C): CB 38.912 38.912 32.102 6.810 RESID 103 (C): H 8.427 8.427 8.386 0.041 RESID 104 (Y): N 121.098 121.098 120.696 0.402 RESID 104 (Y): HA 5.136 5.136 4.869 0.267 RESID 104 (Y): CA 55.542 55.542 58.623 -3.081 RESID 104 (Y): CB 34.783 34.783 37.684 -2.901 RESID 104 (Y): H 8.442 8.442 9.199 -0.757 RESID 105 (T): N 110.634 110.634 115.730 -5.096 RESID 105 (T): HA 4.624 4.624 4.856 -0.232 RESID 105 (T): CA 57.375 57.375 60.308 -2.933 RESID 105 (T): CB 70.082 70.082 71.423 -1.341 RESID 105 (T): H 9.312 9.312 8.426 0.886 RESID 106 (C): N 109.134 109.134 124.786 -15.652 RESID 106 (C): HA 4.842 4.842 4.755 0.087 RESID 106 (C): CA 54.234 54.234 56.940 -2.706 RESID 106 (C): CB 43.098 43.098 29.809 13.289 RESID 106 (C): H 8.260 8.260 8.188 0.072 RESID 107 (K): N 120.821 120.821 118.988 1.833 RESID 107 (K): HA 4.368 4.368 4.159 0.209 RESID 107 (K): CA 54.209 54.209 58.201 -3.992 RESID 107 (K): CB 30.567 30.567 32.454 -1.887 RESID 107 (K): H 8.624 8.624 8.404 0.220 RESID 108 (E): N 118.533 118.533 118.438 0.095 RESID 108 (E): HA 4.728 4.728 4.682 0.046 RESID 108 (E): CA 49.712 49.712 53.748 -4.036 RESID 108 (E): CB 27.002 27.002 31.606 -4.604 RESID 108 (E): H 7.627 7.627 7.925 -0.298 RESID 109 (P): HA 4.557 4.557 4.420 0.137 RESID 109 (P): CA 59.633 59.633 63.198 -3.565 RESID 109 (P): CB 28.572 28.572 31.007 -2.435 RESID 110 (M): N 122.942 122.942 122.760 0.182 RESID 110 (M): HA 4.827 4.827 4.598 0.229 RESID 110 (M): CA 51.502 51.502 54.809 -3.307 RESID 110 (M): CB 34.636 34.636 33.731 0.905 RESID 110 (M): H 9.017 9.017 7.955 1.062 RESID 111 (T): N 110.441 110.441 115.356 -4.915 RESID 111 (T): HA 4.534 4.534 4.077 0.457 RESID 111 (T): CA 59.025 59.025 64.029 -5.004 RESID 111 (T): H 8.282 8.282 8.481 -0.199 RESID 112 (S): N 115.495 115.495 117.461 -1.966 RESID 112 (S): HA 3.890 3.890 4.342 -0.452 RESID 112 (S): CA 57.930 57.930 58.657 -0.727 RESID 112 (S): CB 59.493 59.493 63.399 -3.906 RESID 112 (S): H 8.739 8.739 7.817 0.922 RESID 113 (A): N 119.080 119.080 130.398 -11.318 RESID 113 (A): HA 4.015 4.015 4.134 -0.119 RESID 113 (A): H 8.374 8.374 8.781 -0.407 RESID 114 (S): N 110.843 110.843 114.851 -4.008 RESID 114 (S): HA 4.515 4.515 4.145 0.370 RESID 114 (S): CA 55.891 55.891 60.527 -4.636 RESID 114 (S): CB 61.376 61.376 63.079 -1.703 RESID 114 (S): H 7.561 7.561 7.923 -0.362 RESID 115 (C): N 124.537 124.537 119.353 5.184 RESID 115 (C): HA 5.081 5.081 4.261 0.820 RESID 115 (C): CA 53.227 53.227 59.521 -6.294 RESID 115 (C): CB 41.064 41.064 25.417 15.647 RESID 115 (C): H 7.576 7.576 8.530 -0.954 RESID 116 (R): N 121.872 121.872 123.032 -1.160 RESID 116 (R): HA 4.495 4.495 4.647 -0.152 RESID 116 (R): CA 51.903 51.903 55.520 -3.618 RESID 116 (R): CB 28.608 28.608 32.155 -3.547 RESID 116 (R): H 7.869 7.869 8.194 -0.325 RESID 117 (T): N 119.541 119.541 118.337 1.204 RESID 117 (T): HA 4.311 4.311 4.598 -0.287 RESID 117 (T): CA 61.472 61.472 60.629 0.843 RESID 117 (T): CB 65.543 65.543 71.805 -6.262 RESID 117 (T): H 8.309 8.309 8.222 0.087 RESID 118 (I): N 129.953 129.953 124.104 5.849 RESID 118 (I): HA 3.924 3.924 3.577 0.347 RESID 118 (I): CA 60.351 60.351 61.949 -1.598 RESID 118 (I): CB 34.735 34.735 37.022 -2.287 RESID 118 (I): H 8.949 8.949 8.477 0.472 RESID 119 (T): N 126.753 126.753 124.072 2.681 RESID 119 (T): HA 4.475 4.475 4.617 -0.142 RESID 119 (T): CA 58.200 58.200 60.748 -2.548 RESID 119 (T): CB 67.794 67.794 71.823 -4.029 RESID 119 (T): H 8.711 8.711 8.559 0.152 RESID 120 (R): N 126.298 126.298 124.810 1.488 RESID 120 (R): HA 4.293 4.293 4.660 -0.367 RESID 120 (R): CA 53.380 53.380 55.498 -2.118 RESID 120 (R): CB 26.640 26.640 30.430 -3.790 RESID 120 (R): H 8.549 8.549 8.409 0.140 RESID 121 (C): N 125.959 125.959 123.784 2.175 RESID 121 (C): HA 4.774 4.774 4.325 0.449 RESID 121 (C): CA 48.887 48.887 58.880 -9.993 RESID 121 (C): CB 33.669 33.669 28.151 5.518 RESID 121 (C): H 8.747 8.747 8.695 0.052 RESID 122 (K): N 119.892 119.892 122.186 -2.294 RESID 122 (K): HA 4.489 4.489 4.681 -0.192 RESID 122 (K): CA 52.781 52.781 53.508 -0.727 RESID 122 (K): CB 27.458 27.458 30.858 -3.400 RESID 122 (K): H 8.576 8.576 8.423 0.153 RESID 123 (P): HA 4.249 4.249 4.315 -0.066 RESID 123 (P): CA 63.009 63.009 65.028 -2.018 RESID 123 (P): CB 28.688 28.688 32.078 -3.390 RESID 124 (E): N 112.877 112.877 117.507 -4.630 RESID 124 (E): HA 4.222 4.222 4.181 0.041 RESID 124 (E): CA 54.020 54.020 56.945 -2.925 RESID 124 (E): CB 25.773 25.773 28.959 -3.186 RESID 124 (E): H 8.892 8.892 8.298 0.594 RESID 125 (D): N 120.983 120.983 118.952 2.031 RESID 125 (D): HA 4.514 4.514 4.611 -0.097 RESID 125 (D): CA 53.162 53.162 54.807 -1.645 RESID 125 (D): CB 37.075 37.075 41.870 -4.795 RESID 125 (D): H 7.675 7.675 7.420 0.255 RESID 126 (T): N 110.714 110.714 107.733 2.981 RESID 126 (T): HA 4.445 4.445 4.449 -0.004 RESID 126 (T): CA 57.795 57.795 62.249 -4.454 RESID 126 (T): CB 68.080 68.080 71.180 -3.100 RESID 126 (T): H 8.139 8.139 8.637 -0.498 RESID 127 (A): N 123.060 123.060 123.406 -0.346 RESID 127 (A): HA 4.969 4.969 4.436 0.533 RESID 127 (A): CA 47.826 47.826 49.772 -1.946 RESID 127 (A): CB 21.011 21.011 20.471 0.540 RESID 127 (A): H 8.408 8.408 7.670 0.738 RESID 128 (C): N 115.816 115.816 116.852 -1.036 RESID 128 (C): HA 5.405 5.405 4.669 0.736 RESID 128 (C): CA 49.138 49.138 58.971 -9.833 RESID 128 (C): CB 33.728 33.728 30.788 2.940 RESID 128 (C): H 8.764 8.764 8.469 0.295 RESID 129 (M): N 126.078 126.078 119.896 6.182 RESID 129 (M): HA 5.485 5.485 5.532 -0.047 RESID 129 (M): CA 51.630 51.630 54.374 -2.744 RESID 129 (M): CB 35.308 35.308 37.722 -2.414 RESID 129 (M): H 9.366 9.366 8.814 0.552 RESID 130 (T): N 123.706 123.706 118.183 5.523 RESID 130 (T): HA 5.177 5.177 4.826 0.351 RESID 130 (T): CA 59.260 59.260 61.678 -2.418 RESID 130 (T): CB 68.549 68.549 72.089 -3.540 RESID 130 (T): H 8.903 8.903 8.961 -0.058 RESID 131 (T): N 123.644 123.644 120.676 2.968 RESID 131 (T): HA 5.110 5.110 5.279 -0.169 RESID 131 (T): CA 58.370 58.370 61.753 -3.383 RESID 131 (T): CB 66.519 66.519 70.254 -3.735 RESID 131 (T): H 9.284 9.284 8.683 0.601 RESID 132 (L): N 128.424 128.424 128.612 -0.188 RESID 132 (L): HA 4.749 4.749 5.054 -0.305 RESID 132 (L): CA 51.916 51.916 54.206 -2.290 RESID 132 (L): CB 40.734 40.734 46.002 -5.268 RESID 132 (L): H 9.132 9.132 8.563 0.569 RESID 133 (V): N 126.950 126.950 122.116 4.834 RESID 133 (V): HA 4.073 4.073 4.422 -0.349 RESID 133 (V): CA 60.262 60.262 62.163 -1.901 RESID 133 (V): CB 29.588 29.588 33.201 -3.613 RESID 133 (V): H 8.781 8.781 8.278 0.503 RESID 134 (T): N 115.286 115.286 121.744 -6.458 RESID 134 (T): HA 4.473 4.473 4.578 -0.105 RESID 134 (T): CA 58.340 58.340 61.657 -3.317 RESID 134 (T): CB 66.590 66.590 69.342 -2.752 RESID 134 (T): H 7.870 7.870 8.312 -0.442 RESID 135 (V): N 121.196 121.196 122.566 -1.370 RESID 135 (V): HA 4.291 4.291 4.569 -0.278 RESID 135 (V): CA 58.549 58.549 60.973 -2.424 RESID 135 (V): CB 30.204 30.204 34.082 -3.878 RESID 135 (V): H 8.142 8.142 8.257 -0.115 RESID 136 (E): N 123.911 123.911 124.445 -0.534 RESID 136 (E): HA 4.322 4.322 4.363 -0.041 RESID 136 (E): CA 53.456 53.456 56.440 -2.984 RESID 136 (E): CB 32.388 32.388 30.397 1.991 RESID 136 (E): H 8.424 8.424 8.733 -0.309 RESID 137 (A): N 124.105 124.105 123.312 0.793 RESID 137 (A): HA 4.288 4.288 4.238 0.050 RESID 137 (A): CA 49.707 49.707 52.897 -3.189 RESID 137 (A): CB 16.293 16.293 18.908 -2.615 RESID 137 (A): H 8.292 8.292 7.875 0.417 RESID 138 (E): N 117.459 117.459 117.595 -0.136 RESID 138 (E): HA 4.262 4.262 4.020 0.242 RESID 138 (E): CA 53.603 53.603 55.866 -2.263 RESID 138 (E): CB 26.856 26.856 30.116 -3.260 RESID 138 (E): H 8.137 8.137 7.885 0.252 RESID 139 (Y): N 119.908 119.908 117.810 2.098 RESID 139 (Y): HA 4.796 4.796 4.679 0.117 RESID 139 (Y): CA 52.684 52.684 55.548 -2.864 RESID 139 (Y): CB 35.389 35.389 38.321 -2.932 RESID 139 (Y): H 7.916 7.916 8.190 -0.274 RESID 140 (P): HA 4.340 4.340 4.401 -0.061 RESID 140 (P): CA 60.669 60.669 63.552 -2.883 RESID 140 (P): CB 28.512 28.512 30.206 -1.694 RESID 141 (F): N 117.257 117.257 122.644 -5.387 RESID 141 (F): HA 4.603 4.603 4.622 -0.019 RESID 141 (F): CA 54.567 54.567 57.969 -3.402 RESID 141 (F): CB 35.676 35.676 41.317 -5.641 RESID 141 (F): H 7.755 7.755 7.965 -0.210 RESID 142 (N): N 118.560 118.560 122.741 -4.181 RESID 142 (N): HA 4.655 4.655 4.937 -0.282 RESID 142 (N): CA 50.310 50.310 52.461 -2.151 RESID 142 (N): CB 35.355 35.355 39.283 -3.928 RESID 142 (N): H 8.101 8.101 8.165 -0.064 RESID 143 (Q): N 119.234 119.234 119.076 0.158 RESID 143 (Q): HA 4.379 4.379 4.494 -0.115 RESID 143 (Q): CA 52.922 52.922 55.269 -2.347 RESID 143 (Q): CB 26.499 26.499 29.401 -2.902 RESID 143 (Q): H 8.222 8.222 8.477 -0.255 RESID 144 (S): N 117.221 117.221 118.156 -0.935 RESID 144 (S): HA 4.830 4.830 4.389 0.441 RESID 144 (S): CA 53.218 53.218 57.945 -4.727 RESID 144 (S): CB 60.633 60.633 62.806 -2.173 RESID 144 (S): H 8.248 8.248 8.464 -0.216 RESID 145 (P): HA 4.574 4.574 4.385 0.189 RESID 145 (P): CA 60.040 60.040 62.698 -2.658 RESID 145 (P): CB 29.313 29.313 30.971 -1.658 RESID 146 (V): N 120.628 120.628 125.189 -4.561 RESID 146 (V): HA 4.304 4.304 4.390 -0.086 RESID 146 (V): CA 58.340 58.340 60.029 -1.689 RESID 146 (V): CB 30.060 30.060 35.070 -5.010 RESID 146 (V): H 8.330 8.330 7.920 0.410 RESID 147 (V): N 116.972 116.972 121.612 -4.640 RESID 147 (V): HA 5.704 5.704 4.494 1.210 RESID 147 (V): H 9.040 9.040 8.320 0.720 RESID 148 (T): N 107.103 107.103 109.965 -2.862 RESID 148 (T): HA 4.906 4.906 4.698 0.208 RESID 148 (T): CA 58.020 58.020 61.001 -2.981 RESID 148 (T): CB 67.765 67.765 71.340 -3.575 RESID 148 (T): H 8.442 8.442 7.910 0.532 RESID 149 (R): N 120.370 120.370 126.991 -6.621 RESID 149 (R): HA 5.631 5.631 4.813 0.818 RESID 149 (R): CA 51.979 51.979 55.516 -3.537 RESID 149 (R): CB 33.261 33.261 32.865 0.396 RESID 149 (R): H 7.623 7.623 8.529 -0.906 RESID 150 (S): N 113.789 113.789 119.010 -5.221 RESID 150 (S): HA 4.790 4.790 4.734 0.056 RESID 150 (S): CA 54.647 54.647 56.779 -2.132 RESID 150 (S): CB 63.412 63.412 67.020 -3.608 RESID 150 (S): H 8.709 8.709 8.170 0.539 RESID 151 (C): N 120.824 120.824 121.557 -0.733 RESID 151 (C): HA 5.141 5.141 4.366 0.775 RESID 151 (C): CA 55.095 55.095 59.833 -4.738 RESID 151 (C): CB 42.021 42.021 27.847 14.174 RESID 151 (C): H 8.473 8.473 8.759 -0.286 RESID 152 (S): N 115.253 115.253 115.336 -0.083 RESID 152 (S): HA 4.834 4.834 4.797 0.037 RESID 152 (S): CA 54.771 54.771 56.584 -1.813 RESID 152 (S): CB 62.761 62.761 64.544 -1.783 RESID 152 (S): H 9.052 9.052 8.763 0.289 RESID 153 (S): N 120.787 120.787 117.034 3.753 RESID 153 (S): HA 4.930 4.930 4.837 0.093 RESID 153 (S): CA 55.479 55.479 57.633 -2.154 RESID 153 (S): CB 61.137 61.137 63.846 -2.709 RESID 153 (S): H 8.783 8.783 8.798 -0.015 RESID 154 (S): N 117.808 117.808 115.678 2.130 RESID 154 (S): HA 4.555 4.555 4.667 -0.112 RESID 154 (S): CA 54.084 54.084 57.843 -3.759 RESID 154 (S): CB 60.141 60.141 64.346 -4.205 RESID 154 (S): H 8.300 8.300 7.606 0.694 RESID 155 (C): N 125.978 125.978 125.935 0.043 RESID 155 (C): HA 4.372 4.372 4.455 -0.083 RESID 155 (C): CA 55.638 55.638 59.830 -4.192 RESID 155 (C): CB 37.300 37.300 25.308 11.992 RESID 155 (C): H 8.668 8.668 8.834 -0.166 RESID 156 (V): N 129.527 129.527 127.959 1.568 RESID 156 (V): HA 4.165 4.165 4.338 -0.173 RESID 156 (V): CA 58.943 58.943 61.861 -2.918 RESID 156 (V): CB 30.381 30.381 35.725 -5.344 RESID 156 (V): H 8.239 8.239 8.139 0.100 RESID 157 (A): N 130.280 130.280 130.883 -0.603 RESID 157 (A): HA 4.142 4.142 4.337 -0.195 RESID 157 (A): CA 49.047 49.047 52.236 -3.189 RESID 157 (A): CB 16.567 16.567 18.979 -2.412 RESID 157 (A): H 8.414 8.414 8.327 0.087 RESID 158 (T): N 115.127 115.127 115.680 -0.553 RESID 158 (T): HA 4.214 4.214 4.410 -0.196 RESID 158 (T): CA 59.207 59.207 61.554 -2.347 RESID 158 (T): CB 66.814 66.814 68.505 -1.691 RESID 158 (T): H 8.219 8.219 8.293 -0.074 RESID 159 (D): N 125.274 125.274 127.043 -1.769 RESID 159 (D): HA 4.858 4.858 5.122 -0.264 RESID 159 (D): CA 49.315 49.315 52.395 -3.080 RESID 159 (D): CB 38.260 38.260 42.938 -4.678 RESID 159 (D): H 8.548 8.548 8.223 0.325 RESID 160 (P): HA 4.380 4.380 4.478 -0.098 RESID 160 (P): CA 61.319 61.319 63.976 -2.657 RESID 160 (P): CB 29.002 29.002 32.369 -3.367 RESID 161 (D): N 116.981 116.981 118.536 -1.555 RESID 161 (D): HA 4.709 4.709 4.646 0.063 RESID 161 (D): CA 51.383 51.383 54.247 -2.864 RESID 161 (D): CB 37.609 37.609 41.392 -3.783 RESID 161 (D): H 8.402 8.402 8.331 0.071 RESID 162 (S): N 115.678 115.678 112.028 3.650 RESID 162 (S): HA 4.477 4.477 4.142 0.335 RESID 162 (S): CA 55.371 55.371 59.494 -4.123 RESID 162 (S): CB 60.763 60.763 62.462 -1.700 RESID 162 (S): H 7.865 7.865 8.249 -0.384 RESID 163 (I): N 122.425 122.425 119.003 3.422 RESID 163 (I): HA 4.190 4.190 4.160 0.030 RESID 163 (I): CA 58.539 58.539 62.337 -3.798 RESID 163 (I): CB 35.563 35.563 38.133 -2.570 RESID 163 (I): H 8.098 8.098 7.893 0.205 RESID 164 (G): N 112.830 112.830 107.362 5.468 RESID 164 (G): CA 42.342 42.342 44.722 -2.380 RESID 164 (G): H 8.564 8.564 7.925 0.639 RESID 165 (A): N 123.606 123.606 121.298 2.308 RESID 165 (A): HA 4.318 4.318 4.038 0.280 RESID 165 (A): CA 49.188 49.188 52.476 -3.288 RESID 165 (A): CB 16.158 16.158 17.729 -1.571 RESID 165 (A): H 7.901 7.901 7.999 -0.098 RESID 166 (A): N 122.736 122.736 119.742 2.994 RESID 166 (A): HA 4.232 4.232 4.264 -0.032 RESID 166 (A): CA 49.778 49.778 51.705 -1.927 RESID 166 (A): CB 16.171 16.171 19.171 -3.000 RESID 166 (A): H 8.243 8.243 8.073 0.170 RESID 167 (H): N 114.237 114.237 117.366 -3.129 RESID 167 (H): HA 4.987 4.987 4.643 0.344 RESID 167 (H): CA 51.148 51.148 55.791 -4.643 RESID 167 (H): CB 27.221 27.221 31.174 -3.953 RESID 167 (H): H 7.931 7.931 7.637 0.294 RESID 168 (L): N 123.034 123.034 125.437 -2.403 RESID 168 (L): HA 4.480 4.480 4.637 -0.157 RESID 168 (L): CA 52.044 52.044 54.219 -2.175 RESID 168 (L): CB 40.719 40.719 43.260 -2.541 RESID 168 (L): H 8.371 8.371 8.148 0.223 RESID 169 (I): N 121.493 121.493 123.490 -1.997 RESID 169 (I): HA 4.907 4.907 4.936 -0.029 RESID 169 (I): CA 56.856 56.856 60.119 -3.263 RESID 169 (I): CB 37.464 37.464 38.421 -0.957 RESID 169 (I): H 8.097 8.097 8.509 -0.412 RESID 170 (F): N 125.500 125.500 127.709 -2.209 RESID 170 (F): HA 4.930 4.930 4.775 0.155 RESID 170 (F): CA 52.803 52.803 58.224 -5.421 RESID 170 (F): CB 38.773 38.773 42.501 -3.728 RESID 170 (F): H 9.246 9.246 8.151 1.095 RESID 171 (C): N 118.630 118.630 114.904 3.726 RESID 171 (C): HA 5.361 5.361 5.462 -0.101 RESID 171 (C): CA 49.869 49.869 56.301 -6.432 RESID 171 (C): CB 42.371 42.371 30.131 12.240 RESID 171 (C): H 8.577 8.577 8.350 0.227 RESID 172 (C): N 118.255 118.255 115.992 2.263 RESID 172 (C): HA 4.459 4.459 4.922 -0.463 RESID 172 (C): CA 51.892 51.892 57.914 -6.022 RESID 172 (C): CB 41.131 41.131 29.652 11.479 RESID 172 (C): H 8.679 8.679 8.485 0.194 RESID 173 (F): N 119.428 119.428 119.102 0.326 RESID 173 (F): HA 5.148 5.148 4.903 0.245 RESID 173 (F): CA 55.243 55.243 57.701 -2.458 RESID 173 (F): CB 37.440 37.440 39.417 -1.977 RESID 173 (F): H 8.810 8.810 8.768 0.042 RESID 174 (R): N 119.247 119.247 120.064 -0.817 RESID 174 (R): HA 4.774 4.774 4.613 0.161 RESID 174 (R): CA 51.136 51.136 54.856 -3.720 RESID 174 (R): CB 31.229 31.229 33.826 -2.597 RESID 174 (R): H 7.450 7.450 7.898 -0.448 RESID 175 (D): N 119.844 119.844 123.762 -3.918 RESID 175 (D): HA 4.846 4.846 4.800 0.046 RESID 175 (D): CA 52.514 52.514 55.453 -2.939 RESID 175 (D): CB 38.535 38.535 40.538 -2.003 RESID 175 (D): H 8.290 8.290 8.617 -0.327 RESID 176 (L): N 114.448 114.448 118.796 -4.348 RESID 176 (L): HA 3.344 3.344 3.972 -0.628 RESID 176 (L): CA 52.139 52.139 55.226 -3.087 RESID 176 (L): CB 33.886 33.886 38.919 -5.033 RESID 176 (L): H 9.298 9.298 8.488 0.810 RESID 177 (C): N 112.101 112.101 115.155 -3.054 RESID 177 (C): HA 4.547 4.547 4.229 0.318 RESID 177 (C): CA 53.532 53.532 60.000 -6.468 RESID 177 (C): CB 41.582 41.582 27.091 14.491 RESID 177 (C): H 7.834 7.834 8.021 -0.187 RESID 178 (N): N 122.157 122.157 117.419 4.738 RESID 178 (N): HA 4.778 4.778 4.746 0.032 RESID 178 (N): CA 49.564 49.564 52.294 -2.730 RESID 178 (N): CB 33.138 33.138 41.174 -8.036 RESID 178 (N): H 9.014 9.014 7.667 1.347 RESID 179 (S): N 109.444 109.444 115.638 -6.194 RESID 179 (S): HA 3.945 3.945 3.830 0.115 RESID 179 (S): CA 55.092 55.092 59.489 -4.397 RESID 179 (S): CB 59.118 59.118 63.578 -4.460 RESID 179 (S): H 7.482 7.482 8.516 -1.034 RESID 180 (E): N 120.035 120.035 120.254 -0.219 RESID 180 (E): HA 4.359 4.359 4.168 0.191 RESID 180 (E): CA 52.226 52.226 56.460 -4.234 RESID 180 (E): CB 28.439 28.439 29.964 -1.525 RESID 180 (E): H 7.936 7.936 8.046 -0.110 N HA C CA CB H RESID 102 (K): -4.974 0.080 ----- -3.933 -3.740 0.288 RESID 103 (C): -2.866 0.166 ----- -9.277 6.810 0.041 RESID 104 (Y): 0.402 0.267 ----- -3.081 -2.901 -0.757 RESID 105 (T): -5.096 -0.232 ----- -2.933 -1.341 0.886 RESID 106 (C): -15.652 0.087 ----- -2.706 13.289 0.072 RESID 107 (K): 1.833 0.209 ----- -3.992 -1.887 0.220 RESID 108 (E): 0.095 0.046 ----- -4.036 -4.604 -0.298 RESID 109 (P): ----- 0.137 ----- -3.565 -2.435 ----- RESID 110 (M): 0.182 0.229 ----- -3.307 0.905 1.062 RESID 111 (T): -4.915 0.457 ----- -5.004 ----- -0.199 RESID 112 (S): -1.966 -0.452 ----- -0.727 -3.906 0.922 RESID 113 (A): -11.318 -0.119 ----- ----- ----- -0.407 RESID 114 (S): -4.008 0.370 ----- -4.636 -1.703 -0.362 RESID 115 (C): 5.184 0.820 ----- -6.294 15.647 -0.954 RESID 116 (R): -1.160 -0.152 ----- -3.618 -3.547 -0.325 RESID 117 (T): 1.204 -0.287 ----- 0.843 -6.262 0.087 RESID 118 (I): 5.849 0.347 ----- -1.598 -2.287 0.472 RESID 119 (T): 2.681 -0.142 ----- -2.548 -4.029 0.152 RESID 120 (R): 1.488 -0.367 ----- -2.118 -3.790 0.140 RESID 121 (C): 2.175 0.449 ----- -9.993 5.518 0.052 RESID 122 (K): -2.294 -0.192 ----- -0.727 -3.400 0.153 RESID 123 (P): ----- -0.066 ----- -2.018 -3.390 ----- RESID 124 (E): -4.630 0.041 ----- -2.925 -3.186 0.594 RESID 125 (D): 2.031 -0.097 ----- -1.645 -4.795 0.255 RESID 126 (T): 2.981 -0.004 ----- -4.454 -3.100 -0.498 RESID 127 (A): -0.346 0.533 ----- -1.946 0.540 0.738 RESID 128 (C): -1.036 0.736 ----- -9.833 2.940 0.295 RESID 129 (M): 6.182 -0.047 ----- -2.744 -2.414 0.552 RESID 130 (T): 5.523 0.351 ----- -2.418 -3.540 -0.058 RESID 131 (T): 2.968 -0.169 ----- -3.383 -3.735 0.601 RESID 132 (L): -0.188 -0.305 ----- -2.290 -5.268 0.569 RESID 133 (V): 4.834 -0.349 ----- -1.901 -3.613 0.503 RESID 134 (T): -6.458 -0.105 ----- -3.317 -2.752 -0.442 RESID 135 (V): -1.370 -0.278 ----- -2.424 -3.878 -0.115 RESID 136 (E): -0.534 -0.041 ----- -2.984 1.991 -0.309 RESID 137 (A): 0.793 0.050 ----- -3.189 -2.615 0.417 RESID 138 (E): -0.136 0.242 ----- -2.263 -3.260 0.252 RESID 139 (Y): 2.098 0.117 ----- -2.864 -2.932 -0.274 RESID 140 (P): ----- -0.061 ----- -2.883 -1.694 ----- RESID 141 (F): -5.387 -0.019 ----- -3.402 -5.641 -0.210 RESID 142 (N): -4.181 -0.282 ----- -2.151 -3.928 -0.064 RESID 143 (Q): 0.158 -0.115 ----- -2.347 -2.902 -0.255 RESID 144 (S): -0.935 0.441 ----- -4.727 -2.173 -0.216 RESID 145 (P): ----- 0.189 ----- -2.658 -1.658 ----- RESID 146 (V): -4.561 -0.086 ----- -1.689 -5.010 0.410 RESID 147 (V): -4.640 1.210 ----- ----- ----- 0.720 RESID 148 (T): -2.862 0.208 ----- -2.981 -3.575 0.532 RESID 149 (R): -6.621 0.818 ----- -3.537 0.396 -0.906 RESID 150 (S): -5.221 0.056 ----- -2.132 -3.608 0.539 RESID 151 (C): -0.733 0.775 ----- -4.738 14.174 -0.286 RESID 152 (S): -0.083 0.037 ----- -1.813 -1.783 0.289 RESID 153 (S): 3.753 0.093 ----- -2.154 -2.709 -0.015 RESID 154 (S): 2.130 -0.112 ----- -3.759 -4.205 0.694 RESID 155 (C): 0.043 -0.083 ----- -4.192 11.992 -0.166 RESID 156 (V): 1.568 -0.173 ----- -2.918 -5.344 0.100 RESID 157 (A): -0.603 -0.195 ----- -3.189 -2.412 0.087 RESID 158 (T): -0.553 -0.196 ----- -2.347 -1.691 -0.074 RESID 159 (D): -1.769 -0.264 ----- -3.080 -4.678 0.325 RESID 160 (P): ----- -0.098 ----- -2.657 -3.367 ----- RESID 161 (D): -1.555 0.063 ----- -2.864 -3.783 0.071 RESID 162 (S): 3.650 0.335 ----- -4.123 -1.700 -0.384 RESID 163 (I): 3.422 0.030 ----- -3.798 -2.570 0.205 RESID 164 (G): 5.468 ----- ----- -2.380 ----- 0.639 RESID 165 (A): 2.308 0.280 ----- -3.288 -1.571 -0.098 RESID 166 (A): 2.994 -0.032 ----- -1.927 -3.000 0.170 RESID 167 (H): -3.129 0.344 ----- -4.643 -3.953 0.294 RESID 168 (L): -2.403 -0.157 ----- -2.175 -2.541 0.223 RESID 169 (I): -1.997 -0.029 ----- -3.263 -0.957 -0.412 RESID 170 (F): -2.209 0.155 ----- -5.421 -3.728 1.095 RESID 171 (C): 3.726 -0.101 ----- -6.432 12.240 0.227 RESID 172 (C): 2.263 -0.463 ----- -6.022 11.479 0.194 RESID 173 (F): 0.326 0.245 ----- -2.458 -1.977 0.042 RESID 174 (R): -0.817 0.161 ----- -3.720 -2.597 -0.448 RESID 175 (D): -3.918 0.046 ----- -2.939 -2.003 -0.327 RESID 176 (L): -4.348 -0.628 ----- -3.087 -5.033 0.810 RESID 177 (C): -3.054 0.318 ----- -6.468 14.491 -0.187 RESID 178 (N): 4.738 0.032 ----- -2.730 -8.036 1.347 RESID 179 (S): -6.194 0.115 ----- -4.397 -4.460 -1.034 RESID 180 (E): -0.219 0.191 ----- -4.234 -1.525 -0.110 DATA CS_STAT_INFO N RMS: 3.954 ppm Count: 75 Average Difference: 0.651 +/- 3.926 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 81 Average Difference: -0.065 +/- 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: 3.831 ppm Count: 78 Average Difference: 3.393 +/- 1.790 ppm DATA CS_STAT_INFO CB RMS: 5.271 ppm Count: 76 Average Difference: 1.161 +/- 5.176 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 75 Average Difference: -0.109 +/- 0.474 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.076 1.786 RESID 101 (L): HA 4.634 4.634 4.616 0.018 RESID 101 (L): CA 51.876 51.876 54.737 -2.861 RESID 101 (L): CB 42.021 42.021 42.467 -0.445 RESID 101 (L): H 8.754 8.754 8.621 0.133 RESID 102 (K): N 121.006 121.006 125.654 -4.648 RESID 102 (K): HA 5.261 5.261 5.080 0.181 RESID 102 (K): CA 51.592 51.592 55.035 -3.443 RESID 102 (K): CB 32.019 32.019 34.858 -2.839 RESID 102 (K): H 7.879 7.879 8.170 -0.291 RESID 103 (C): N 117.708 117.708 121.191 -3.483 RESID 103 (C): HA 4.946 4.946 4.771 0.175 RESID 103 (C): CA 48.998 48.998 58.457 -9.459 RESID 103 (C): CB 38.912 38.912 30.736 8.176 RESID 103 (C): H 8.427 8.427 8.862 -0.435 RESID 104 (Y): N 121.098 121.098 123.407 -2.309 RESID 104 (Y): HA 5.136 5.136 4.668 0.468 RESID 104 (Y): CA 55.542 55.542 58.532 -2.990 RESID 104 (Y): CB 34.783 34.783 36.534 -1.751 RESID 104 (Y): H 8.442 8.442 9.136 -0.694 RESID 105 (T): N 110.634 110.634 114.789 -4.155 RESID 105 (T): HA 4.624 4.624 4.758 -0.134 RESID 105 (T): CA 57.375 57.375 60.071 -2.696 RESID 105 (T): CB 70.082 70.082 71.035 -0.953 RESID 105 (T): H 9.312 9.312 8.362 0.950 RESID 106 (C): N 109.134 109.134 123.602 -14.468 RESID 106 (C): HA 4.842 4.842 4.676 0.166 RESID 106 (C): CA 54.234 54.234 57.135 -2.901 RESID 106 (C): CB 43.098 43.098 28.799 14.299 RESID 106 (C): H 8.260 8.260 8.392 -0.132 RESID 107 (K): N 120.821 120.821 122.533 -1.712 RESID 107 (K): HA 4.368 4.368 4.437 -0.069 RESID 107 (K): CA 54.209 54.209 56.646 -2.437 RESID 107 (K): CB 30.567 30.567 32.008 -1.441 RESID 107 (K): H 8.624 8.624 8.745 -0.121 RESID 108 (E): N 118.533 118.533 118.590 -0.057 RESID 108 (E): HA 4.728 4.728 4.700 0.028 RESID 108 (E): CA 49.712 49.712 53.583 -3.871 RESID 108 (E): CB 27.002 27.002 32.417 -5.415 RESID 108 (E): H 7.627 7.627 7.653 -0.026 RESID 109 (P): HA 4.557 4.557 4.639 -0.082 RESID 109 (P): CA 59.633 59.633 62.753 -3.120 RESID 109 (P): CB 28.572 28.572 32.551 -3.979 RESID 110 (M): N 122.942 122.942 114.233 8.709 RESID 110 (M): HA 4.827 4.827 4.609 0.218 RESID 110 (M): CA 51.502 51.502 58.224 -6.722 RESID 110 (M): CB 34.636 34.636 32.049 2.587 RESID 110 (M): H 9.017 9.017 8.330 0.687 RESID 111 (T): N 110.441 110.441 113.066 -2.625 RESID 111 (T): HA 4.534 4.534 4.004 0.530 RESID 111 (T): CA 59.025 59.025 64.546 -5.521 RESID 111 (T): H 8.282 8.282 7.957 0.325 RESID 112 (S): N 115.495 115.495 116.311 -0.816 RESID 112 (S): HA 3.890 3.890 4.511 -0.621 RESID 112 (S): CA 57.930 57.930 56.658 1.272 RESID 112 (S): CB 59.493 59.493 64.981 -5.488 RESID 112 (S): H 8.739 8.739 7.511 1.228 RESID 113 (A): N 119.080 119.080 129.709 -10.629 RESID 113 (A): HA 4.015 4.015 4.496 -0.481 RESID 113 (A): H 8.374 8.374 8.625 -0.251 RESID 114 (S): N 110.843 110.843 113.286 -2.443 RESID 114 (S): HA 4.515 4.515 4.388 0.127 RESID 114 (S): CA 55.891 55.891 58.985 -3.094 RESID 114 (S): CB 61.376 61.376 63.682 -2.306 RESID 114 (S): H 7.561 7.561 8.189 -0.628 RESID 115 (C): N 124.537 124.537 120.816 3.721 RESID 115 (C): HA 5.081 5.081 4.614 0.467 RESID 115 (C): CA 53.227 53.227 58.996 -5.769 RESID 115 (C): CB 41.064 41.064 25.986 15.078 RESID 115 (C): H 7.576 7.576 8.588 -1.012 RESID 116 (R): N 121.872 121.872 124.835 -2.963 RESID 116 (R): HA 4.495 4.495 4.598 -0.103 RESID 116 (R): CA 51.903 51.903 55.667 -3.764 RESID 116 (R): CB 28.608 28.608 32.062 -3.454 RESID 116 (R): H 7.869 7.869 7.998 -0.129 RESID 117 (T): N 119.541 119.541 116.139 3.402 RESID 117 (T): HA 4.311 4.311 4.628 -0.317 RESID 117 (T): CA 61.472 61.472 61.382 0.090 RESID 117 (T): CB 65.543 65.543 71.818 -6.275 RESID 117 (T): H 8.309 8.309 8.390 -0.081 RESID 118 (I): N 129.953 129.953 125.503 4.450 RESID 118 (I): HA 3.924 3.924 3.740 0.184 RESID 118 (I): CA 60.351 60.351 62.106 -1.756 RESID 118 (I): CB 34.735 34.735 37.401 -2.666 RESID 118 (I): H 8.949 8.949 8.674 0.275 RESID 119 (T): N 126.753 126.753 122.437 4.316 RESID 119 (T): HA 4.475 4.475 4.655 -0.180 RESID 119 (T): CA 58.200 58.200 60.686 -2.486 RESID 119 (T): CB 67.794 67.794 71.981 -4.187 RESID 119 (T): H 8.711 8.711 8.225 0.486 RESID 120 (R): N 126.298 126.298 124.539 1.759 RESID 120 (R): HA 4.293 4.293 4.521 -0.228 RESID 120 (R): CA 53.380 53.380 55.984 -2.604 RESID 120 (R): CB 26.640 26.640 29.914 -3.274 RESID 120 (R): H 8.549 8.549 8.468 0.081 RESID 121 (C): N 125.959 125.959 125.168 0.791 RESID 121 (C): HA 4.774 4.774 4.357 0.417 RESID 121 (C): CA 48.887 48.887 58.825 -9.938 RESID 121 (C): CB 33.669 33.669 28.163 5.506 RESID 121 (C): H 8.747 8.747 8.811 -0.064 RESID 122 (K): N 119.892 119.892 122.683 -2.791 RESID 122 (K): HA 4.489 4.489 4.621 -0.132 RESID 122 (K): CA 52.781 52.781 54.611 -1.830 RESID 122 (K): CB 27.458 27.458 31.629 -4.171 RESID 122 (K): H 8.576 8.576 8.429 0.147 RESID 123 (P): HA 4.249 4.249 4.342 -0.093 RESID 123 (P): CA 63.009 63.009 65.000 -1.991 RESID 123 (P): CB 28.688 28.688 31.930 -3.242 RESID 124 (E): N 112.877 112.877 117.823 -4.946 RESID 124 (E): HA 4.222 4.222 4.348 -0.126 RESID 124 (E): CA 54.020 54.020 56.766 -2.746 RESID 124 (E): CB 25.773 25.773 29.028 -3.255 RESID 124 (E): H 8.892 8.892 8.593 0.299 RESID 125 (D): N 120.983 120.983 119.056 1.927 RESID 125 (D): HA 4.514 4.514 4.747 -0.233 RESID 125 (D): CA 53.162 53.162 54.529 -1.367 RESID 125 (D): CB 37.075 37.075 41.796 -4.721 RESID 125 (D): H 7.675 7.675 7.472 0.203 RESID 126 (T): N 110.714 110.714 107.745 2.969 RESID 126 (T): HA 4.445 4.445 4.531 -0.086 RESID 126 (T): CA 57.795 57.795 62.328 -4.533 RESID 126 (T): CB 68.080 68.080 71.314 -3.234 RESID 126 (T): H 8.139 8.139 8.674 -0.535 RESID 127 (A): N 123.060 123.060 123.569 -0.509 RESID 127 (A): HA 4.969 4.969 4.516 0.453 RESID 127 (A): CA 47.826 47.826 49.822 -1.996 RESID 127 (A): CB 21.011 21.011 20.439 0.571 RESID 127 (A): H 8.408 8.408 7.611 0.797 RESID 128 (C): N 115.816 115.816 116.487 -0.671 RESID 128 (C): HA 5.405 5.405 4.683 0.722 RESID 128 (C): CA 49.138 49.138 58.869 -9.731 RESID 128 (C): CB 33.728 33.728 30.608 3.120 RESID 128 (C): H 8.764 8.764 8.566 0.198 RESID 129 (M): N 126.078 126.078 119.526 6.552 RESID 129 (M): HA 5.485 5.485 5.444 0.041 RESID 129 (M): CA 51.630 51.630 54.358 -2.728 RESID 129 (M): CB 35.308 35.308 37.718 -2.410 RESID 129 (M): H 9.366 9.366 8.801 0.565 RESID 130 (T): N 123.706 123.706 118.450 5.256 RESID 130 (T): HA 5.177 5.177 4.771 0.406 RESID 130 (T): CA 59.260 59.260 62.114 -2.854 RESID 130 (T): CB 68.549 68.549 72.135 -3.586 RESID 130 (T): H 8.903 8.903 9.013 -0.110 RESID 131 (T): N 123.644 123.644 123.630 0.014 RESID 131 (T): HA 5.110 5.110 5.104 0.006 RESID 131 (T): CA 58.370 58.370 62.504 -4.134 RESID 131 (T): CB 66.519 66.519 68.867 -2.348 RESID 131 (T): H 9.284 9.284 8.366 0.918 RESID 132 (L): N 128.424 128.424 123.826 4.598 RESID 132 (L): HA 4.749 4.749 4.981 -0.232 RESID 132 (L): CA 51.916 51.916 52.866 -0.950 RESID 132 (L): CB 40.734 40.734 45.622 -4.888 RESID 132 (L): H 9.132 9.132 8.531 0.601 RESID 133 (V): N 126.950 126.950 112.713 14.237 RESID 133 (V): HA 4.073 4.073 4.495 -0.422 RESID 133 (V): CA 60.262 60.262 61.425 -1.163 RESID 133 (V): CB 29.588 29.588 32.569 -2.981 RESID 133 (V): H 8.781 8.781 8.085 0.696 RESID 134 (T): N 115.286 115.286 118.524 -3.238 RESID 134 (T): HA 4.473 4.473 4.294 0.179 RESID 134 (T): CA 58.340 58.340 63.504 -5.164 RESID 134 (T): CB 66.590 66.590 69.409 -2.818 RESID 134 (T): H 7.870 7.870 8.323 -0.453 RESID 135 (V): N 121.196 121.196 120.528 0.668 RESID 135 (V): HA 4.291 4.291 4.262 0.029 RESID 135 (V): CA 58.549 58.549 60.575 -2.026 RESID 135 (V): CB 30.204 30.204 33.672 -3.468 RESID 135 (V): H 8.142 8.142 7.534 0.608 RESID 136 (E): N 123.911 123.911 124.345 -0.434 RESID 136 (E): HA 4.322 4.322 4.491 -0.169 RESID 136 (E): CA 53.456 53.456 55.481 -2.025 RESID 136 (E): CB 32.388 32.388 30.480 1.908 RESID 136 (E): H 8.424 8.424 8.436 -0.012 RESID 137 (A): N 124.105 124.105 126.613 -2.508 RESID 137 (A): HA 4.288 4.288 4.398 -0.110 RESID 137 (A): CA 49.707 49.707 52.412 -2.705 RESID 137 (A): CB 16.293 16.293 19.218 -2.925 RESID 137 (A): H 8.292 8.292 8.481 -0.189 RESID 138 (E): N 117.459 117.459 117.174 0.285 RESID 138 (E): HA 4.262 4.262 4.437 -0.175 RESID 138 (E): CA 53.603 53.603 55.491 -1.888 RESID 138 (E): CB 26.856 26.856 31.217 -4.361 RESID 138 (E): H 8.137 8.137 7.871 0.266 RESID 139 (Y): N 119.908 119.908 120.252 -0.344 RESID 139 (Y): HA 4.796 4.796 4.836 -0.040 RESID 139 (Y): CA 52.684 52.684 55.199 -2.515 RESID 139 (Y): CB 35.389 35.389 37.784 -2.395 RESID 139 (Y): H 7.916 7.916 8.289 -0.373 RESID 140 (P): HA 4.340 4.340 4.561 -0.221 RESID 140 (P): CA 60.669 60.669 62.702 -2.033 RESID 140 (P): CB 28.512 28.512 32.854 -4.342 RESID 141 (F): N 117.257 117.257 118.212 -0.955 RESID 141 (F): HA 4.603 4.603 4.482 0.121 RESID 141 (F): CA 54.567 54.567 59.146 -4.579 RESID 141 (F): CB 35.676 35.676 39.647 -3.971 RESID 141 (F): H 7.755 7.755 8.721 -0.966 RESID 142 (N): N 118.560 118.560 115.907 2.653 RESID 142 (N): HA 4.655 4.655 4.934 -0.279 RESID 142 (N): CA 50.310 50.310 52.415 -2.105 RESID 142 (N): CB 35.355 35.355 40.502 -5.147 RESID 142 (N): H 8.101 8.101 7.712 0.389 RESID 143 (Q): N 119.234 119.234 119.714 -0.480 RESID 143 (Q): HA 4.379 4.379 4.255 0.124 RESID 143 (Q): CA 52.922 52.922 56.295 -3.373 RESID 143 (Q): CB 26.499 26.499 29.499 -3.000 RESID 143 (Q): H 8.222 8.222 8.582 -0.360 RESID 144 (S): N 117.221 117.221 115.580 1.641 RESID 144 (S): HA 4.830 4.830 4.315 0.515 RESID 144 (S): CA 53.218 53.218 57.976 -4.758 RESID 144 (S): CB 60.633 60.633 62.334 -1.701 RESID 144 (S): H 8.248 8.248 8.109 0.139 RESID 145 (P): HA 4.574 4.574 4.483 0.091 RESID 145 (P): CA 60.040 60.040 62.865 -2.825 RESID 145 (P): CB 29.313 29.313 30.678 -1.365 RESID 146 (V): N 120.628 120.628 120.256 0.372 RESID 146 (V): HA 4.304 4.304 4.682 -0.378 RESID 146 (V): CA 58.340 58.340 59.941 -1.601 RESID 146 (V): CB 30.060 30.060 35.172 -5.112 RESID 146 (V): H 8.330 8.330 7.683 0.647 RESID 147 (V): N 116.972 116.972 116.396 0.576 RESID 147 (V): HA 5.704 5.704 5.016 0.688 RESID 147 (V): H 9.040 9.040 8.316 0.724 RESID 148 (T): N 107.103 107.103 113.280 -6.177 RESID 148 (T): HA 4.906 4.906 4.734 0.172 RESID 148 (T): CA 58.020 58.020 61.503 -3.483 RESID 148 (T): CB 67.765 67.765 70.517 -2.752 RESID 148 (T): H 8.442 8.442 8.303 0.139 RESID 149 (R): N 120.370 120.370 129.151 -8.781 RESID 149 (R): HA 5.631 5.631 4.711 0.920 RESID 149 (R): CA 51.979 51.979 55.842 -3.863 RESID 149 (R): CB 33.261 33.261 31.671 1.591 RESID 149 (R): H 7.623 7.623 8.474 -0.851 RESID 150 (S): N 113.789 113.789 119.415 -5.626 RESID 150 (S): HA 4.790 4.790 4.741 0.049 RESID 150 (S): CA 54.647 54.647 56.407 -1.760 RESID 150 (S): CB 63.412 63.412 66.458 -3.046 RESID 150 (S): H 8.709 8.709 8.015 0.694 RESID 151 (C): N 120.824 120.824 121.164 -0.340 RESID 151 (C): HA 5.141 5.141 4.424 0.717 RESID 151 (C): CA 55.095 55.095 59.349 -4.254 RESID 151 (C): CB 42.021 42.021 28.421 13.600 RESID 151 (C): H 8.473 8.473 8.690 -0.217 RESID 152 (S): N 115.253 115.253 115.196 0.057 RESID 152 (S): HA 4.834 4.834 4.802 0.032 RESID 152 (S): CA 54.771 54.771 56.574 -1.803 RESID 152 (S): CB 62.761 62.761 64.417 -1.656 RESID 152 (S): H 9.052 9.052 8.787 0.265 RESID 153 (S): N 120.787 120.787 115.269 5.518 RESID 153 (S): HA 4.930 4.930 4.979 -0.049 RESID 153 (S): CA 55.479 55.479 57.581 -2.103 RESID 153 (S): CB 61.137 61.137 63.647 -2.510 RESID 153 (S): H 8.783 8.783 8.773 0.010 RESID 154 (S): N 117.808 117.808 115.224 2.584 RESID 154 (S): HA 4.555 4.555 4.662 -0.107 RESID 154 (S): CA 54.084 54.084 58.281 -4.197 RESID 154 (S): CB 60.141 60.141 64.387 -4.246 RESID 154 (S): H 8.300 8.300 7.602 0.698 RESID 155 (C): N 125.978 125.978 126.205 -0.227 RESID 155 (C): HA 4.372 4.372 4.372 0.000 RESID 155 (C): CA 55.638 55.638 59.486 -3.849 RESID 155 (C): CB 37.300 37.300 25.212 12.088 RESID 155 (C): H 8.668 8.668 8.740 -0.072 RESID 156 (V): N 129.527 129.527 124.859 4.668 RESID 156 (V): HA 4.165 4.165 4.423 -0.258 RESID 156 (V): CA 58.943 58.943 61.318 -2.375 RESID 156 (V): CB 30.381 30.381 34.284 -3.903 RESID 156 (V): H 8.239 8.239 7.971 0.268 RESID 157 (A): N 130.280 130.280 129.164 1.116 RESID 157 (A): HA 4.142 4.142 4.584 -0.442 RESID 157 (A): CA 49.047 49.047 51.663 -2.616 RESID 157 (A): CB 16.567 16.567 19.771 -3.204 RESID 157 (A): H 8.414 8.414 8.155 0.259 RESID 158 (T): N 115.127 115.127 119.786 -4.659 RESID 158 (T): HA 4.214 4.214 4.312 -0.098 RESID 158 (T): CA 59.207 59.207 62.817 -3.610 RESID 158 (T): CB 66.814 66.814 68.842 -2.028 RESID 158 (T): H 8.219 8.219 8.436 -0.217 RESID 159 (D): N 125.274 125.274 126.778 -1.504 RESID 159 (D): HA 4.858 4.858 4.886 -0.028 RESID 159 (D): CA 49.315 49.315 52.694 -3.379 RESID 159 (D): CB 38.260 38.260 42.198 -3.938 RESID 159 (D): H 8.548 8.548 8.060 0.488 RESID 160 (P): HA 4.380 4.380 4.484 -0.104 RESID 160 (P): CA 61.319 61.319 63.834 -2.515 RESID 160 (P): CB 29.002 29.002 32.685 -3.683 RESID 161 (D): N 116.981 116.981 116.578 0.403 RESID 161 (D): HA 4.709 4.709 4.642 0.067 RESID 161 (D): CA 51.383 51.383 54.075 -2.692 RESID 161 (D): CB 37.609 37.609 40.988 -3.379 RESID 161 (D): H 8.402 8.402 8.257 0.145 RESID 162 (S): N 115.678 115.678 112.469 3.209 RESID 162 (S): HA 4.477 4.477 4.365 0.112 RESID 162 (S): CA 55.371 55.371 58.959 -3.588 RESID 162 (S): CB 60.763 60.763 62.462 -1.699 RESID 162 (S): H 7.865 7.865 8.046 -0.181 RESID 163 (I): N 122.425 122.425 119.016 3.409 RESID 163 (I): HA 4.190 4.190 4.031 0.159 RESID 163 (I): CA 58.539 58.539 62.590 -4.051 RESID 163 (I): CB 35.563 35.563 37.807 -2.244 RESID 163 (I): H 8.098 8.098 8.042 0.056 RESID 164 (G): N 112.830 112.830 109.248 3.582 RESID 164 (G): CA 42.342 42.342 44.687 -2.345 RESID 164 (G): H 8.564 8.564 7.912 0.652 RESID 165 (A): N 123.606 123.606 121.347 2.259 RESID 165 (A): HA 4.318 4.318 4.023 0.295 RESID 165 (A): CA 49.188 49.188 52.347 -3.159 RESID 165 (A): CB 16.158 16.158 17.392 -1.234 RESID 165 (A): H 7.901 7.901 8.325 -0.424 RESID 166 (A): N 122.736 122.736 118.866 3.870 RESID 166 (A): HA 4.232 4.232 4.022 0.210 RESID 166 (A): CA 49.778 49.778 53.156 -3.378 RESID 166 (A): CB 16.171 16.171 19.477 -3.306 RESID 166 (A): H 8.243 8.243 7.697 0.546 RESID 167 (H): N 114.237 114.237 115.466 -1.229 RESID 167 (H): HA 4.987 4.987 4.727 0.260 RESID 167 (H): CA 51.148 51.148 54.844 -3.696 RESID 167 (H): CB 27.221 27.221 31.073 -3.852 RESID 167 (H): H 7.931 7.931 7.700 0.231 RESID 168 (L): N 123.034 123.034 125.476 -2.442 RESID 168 (L): HA 4.480 4.480 4.509 -0.029 RESID 168 (L): CA 52.044 52.044 54.695 -2.651 RESID 168 (L): CB 40.719 40.719 41.853 -1.134 RESID 168 (L): H 8.371 8.371 8.316 0.055 RESID 169 (I): N 121.493 121.493 125.077 -3.584 RESID 169 (I): HA 4.907 4.907 4.654 0.253 RESID 169 (I): CA 56.856 56.856 60.444 -3.588 RESID 169 (I): CB 37.464 37.464 37.433 0.031 RESID 169 (I): H 8.097 8.097 8.347 -0.250 RESID 170 (F): N 125.500 125.500 126.856 -1.356 RESID 170 (F): HA 4.930 4.930 4.682 0.248 RESID 170 (F): CA 52.803 52.803 58.657 -5.854 RESID 170 (F): CB 38.773 38.773 41.616 -2.843 RESID 170 (F): H 9.246 9.246 8.586 0.660 RESID 171 (C): N 118.630 118.630 115.307 3.323 RESID 171 (C): HA 5.361 5.361 5.409 -0.048 RESID 171 (C): CA 49.869 49.869 56.133 -6.264 RESID 171 (C): CB 42.371 42.371 30.067 12.304 RESID 171 (C): H 8.577 8.577 8.166 0.411 RESID 172 (C): N 118.255 118.255 115.945 2.310 RESID 172 (C): HA 4.459 4.459 4.762 -0.303 RESID 172 (C): CA 51.892 51.892 57.661 -5.769 RESID 172 (C): CB 41.131 41.131 29.554 11.577 RESID 172 (C): H 8.679 8.679 8.520 0.159 RESID 173 (F): N 119.428 119.428 118.835 0.593 RESID 173 (F): HA 5.148 5.148 4.873 0.275 RESID 173 (F): CA 55.243 55.243 57.707 -2.464 RESID 173 (F): CB 37.440 37.440 39.956 -2.516 RESID 173 (F): H 8.810 8.810 8.680 0.130 RESID 174 (R): N 119.247 119.247 121.041 -1.794 RESID 174 (R): HA 4.774 4.774 4.635 0.139 RESID 174 (R): CA 51.136 51.136 54.748 -3.612 RESID 174 (R): CB 31.229 31.229 33.102 -1.873 RESID 174 (R): H 7.450 7.450 7.815 -0.365 RESID 175 (D): N 119.844 119.844 123.446 -3.602 RESID 175 (D): HA 4.846 4.846 4.802 0.044 RESID 175 (D): CA 52.514 52.514 55.251 -2.737 RESID 175 (D): CB 38.535 38.535 40.396 -1.861 RESID 175 (D): H 8.290 8.290 8.644 -0.354 RESID 176 (L): N 114.448 114.448 118.909 -4.461 RESID 176 (L): HA 3.344 3.344 3.774 -0.430 RESID 176 (L): CA 52.139 52.139 55.221 -3.082 RESID 176 (L): CB 33.886 33.886 39.175 -5.290 RESID 176 (L): H 9.298 9.298 8.889 0.409 RESID 177 (C): N 112.101 112.101 116.191 -4.090 RESID 177 (C): HA 4.547 4.547 4.243 0.304 RESID 177 (C): CA 53.532 53.532 60.276 -6.744 RESID 177 (C): CB 41.582 41.582 27.108 14.474 RESID 177 (C): H 7.834 7.834 8.142 -0.308 RESID 178 (N): N 122.157 122.157 117.650 4.507 RESID 178 (N): HA 4.778 4.778 4.732 0.046 RESID 178 (N): CA 49.564 49.564 52.887 -3.323 RESID 178 (N): CB 33.138 33.138 40.257 -7.119 RESID 178 (N): H 9.014 9.014 7.782 1.232 RESID 179 (S): N 109.444 109.444 113.927 -4.483 RESID 179 (S): HA 3.945 3.945 4.163 -0.218 RESID 179 (S): CA 55.092 55.092 58.147 -3.055 RESID 179 (S): CB 59.118 59.118 63.388 -4.269 RESID 179 (S): H 7.482 7.482 8.455 -0.973 RESID 180 (E): N 120.035 120.035 122.121 -2.086 RESID 180 (E): HA 4.359 4.359 4.269 0.090 RESID 180 (E): CA 52.226 52.226 55.907 -3.681 RESID 180 (E): CB 28.439 28.439 28.977 -0.538 RESID 180 (E): H 7.936 7.936 8.055 -0.119 N HA C CA CB H RESID 102 (K): -4.648 0.181 ----- -3.443 -2.839 -0.291 RESID 103 (C): -3.483 0.175 ----- -9.459 8.176 -0.435 RESID 104 (Y): -2.309 0.468 ----- -2.990 -1.751 -0.694 RESID 105 (T): -4.155 -0.134 ----- -2.696 -0.953 0.950 RESID 106 (C): -14.468 0.166 ----- -2.901 14.299 -0.132 RESID 107 (K): -1.712 -0.069 ----- -2.437 -1.441 -0.121 RESID 108 (E): -0.057 0.028 ----- -3.871 -5.415 -0.026 RESID 109 (P): ----- -0.082 ----- -3.120 -3.979 ----- RESID 110 (M): 8.709 0.218 ----- -6.722 2.587 0.687 RESID 111 (T): -2.625 0.530 ----- -5.521 ----- 0.325 RESID 112 (S): -0.816 -0.621 ----- 1.272 -5.488 1.228 RESID 113 (A): -10.629 -0.481 ----- ----- ----- -0.251 RESID 114 (S): -2.443 0.127 ----- -3.094 -2.306 -0.628 RESID 115 (C): 3.721 0.467 ----- -5.769 15.078 -1.012 RESID 116 (R): -2.963 -0.103 ----- -3.764 -3.454 -0.129 RESID 117 (T): 3.402 -0.317 ----- 0.090 -6.275 -0.081 RESID 118 (I): 4.450 0.184 ----- -1.756 -2.666 0.275 RESID 119 (T): 4.316 -0.180 ----- -2.486 -4.187 0.486 RESID 120 (R): 1.759 -0.228 ----- -2.604 -3.274 0.081 RESID 121 (C): 0.791 0.417 ----- -9.938 5.506 -0.064 RESID 122 (K): -2.791 -0.132 ----- -1.830 -4.171 0.147 RESID 123 (P): ----- -0.093 ----- -1.991 -3.242 ----- RESID 124 (E): -4.946 -0.126 ----- -2.746 -3.255 0.299 RESID 125 (D): 1.927 -0.233 ----- -1.367 -4.721 0.203 RESID 126 (T): 2.969 -0.086 ----- -4.533 -3.234 -0.535 RESID 127 (A): -0.509 0.453 ----- -1.996 0.571 0.797 RESID 128 (C): -0.671 0.722 ----- -9.731 3.120 0.198 RESID 129 (M): 6.552 0.041 ----- -2.728 -2.410 0.565 RESID 130 (T): 5.256 0.406 ----- -2.854 -3.586 -0.110 RESID 131 (T): 0.014 0.006 ----- -4.134 -2.348 0.918 RESID 132 (L): 4.598 -0.232 ----- -0.950 -4.888 0.601 RESID 133 (V): 14.237 -0.422 ----- -1.163 -2.981 0.696 RESID 134 (T): -3.238 0.179 ----- -5.164 -2.818 -0.453 RESID 135 (V): 0.668 0.029 ----- -2.026 -3.468 0.608 RESID 136 (E): -0.434 -0.169 ----- -2.025 1.908 -0.012 RESID 137 (A): -2.508 -0.110 ----- -2.705 -2.925 -0.189 RESID 138 (E): 0.285 -0.175 ----- -1.888 -4.361 0.266 RESID 139 (Y): -0.344 -0.040 ----- -2.515 -2.395 -0.373 RESID 140 (P): ----- -0.221 ----- -2.033 -4.342 ----- RESID 141 (F): -0.955 0.121 ----- -4.579 -3.971 -0.966 RESID 142 (N): 2.653 -0.279 ----- -2.105 -5.147 0.389 RESID 143 (Q): -0.480 0.124 ----- -3.373 -3.000 -0.360 RESID 144 (S): 1.641 0.515 ----- -4.758 -1.701 0.139 RESID 145 (P): ----- 0.091 ----- -2.825 -1.365 ----- RESID 146 (V): 0.372 -0.378 ----- -1.601 -5.112 0.647 RESID 147 (V): 0.576 0.688 ----- ----- ----- 0.724 RESID 148 (T): -6.177 0.172 ----- -3.483 -2.752 0.139 RESID 149 (R): -8.781 0.920 ----- -3.863 1.591 -0.851 RESID 150 (S): -5.626 0.049 ----- -1.760 -3.046 0.694 RESID 151 (C): -0.340 0.717 ----- -4.254 13.600 -0.217 RESID 152 (S): 0.057 0.032 ----- -1.803 -1.656 0.265 RESID 153 (S): 5.518 -0.049 ----- -2.103 -2.510 0.010 RESID 154 (S): 2.584 -0.107 ----- -4.197 -4.246 0.698 RESID 155 (C): -0.227 0.000 ----- -3.849 12.088 -0.072 RESID 156 (V): 4.668 -0.258 ----- -2.375 -3.903 0.268 RESID 157 (A): 1.116 -0.442 ----- -2.616 -3.204 0.259 RESID 158 (T): -4.659 -0.098 ----- -3.610 -2.028 -0.217 RESID 159 (D): -1.504 -0.028 ----- -3.379 -3.938 0.488 RESID 160 (P): ----- -0.104 ----- -2.515 -3.683 ----- RESID 161 (D): 0.403 0.067 ----- -2.692 -3.379 0.145 RESID 162 (S): 3.209 0.112 ----- -3.588 -1.699 -0.181 RESID 163 (I): 3.409 0.159 ----- -4.051 -2.244 0.056 RESID 164 (G): 3.582 ----- ----- -2.345 ----- 0.652 RESID 165 (A): 2.259 0.295 ----- -3.159 -1.234 -0.424 RESID 166 (A): 3.870 0.210 ----- -3.378 -3.306 0.546 RESID 167 (H): -1.229 0.260 ----- -3.696 -3.852 0.231 RESID 168 (L): -2.442 -0.029 ----- -2.651 -1.134 0.055 RESID 169 (I): -3.584 0.253 ----- -3.588 0.031 -0.250 RESID 170 (F): -1.356 0.248 ----- -5.854 -2.843 0.660 RESID 171 (C): 3.323 -0.048 ----- -6.264 12.304 0.411 RESID 172 (C): 2.310 -0.303 ----- -5.769 11.577 0.159 RESID 173 (F): 0.593 0.275 ----- -2.464 -2.516 0.130 RESID 174 (R): -1.794 0.139 ----- -3.612 -1.873 -0.365 RESID 175 (D): -3.602 0.044 ----- -2.737 -1.861 -0.354 RESID 176 (L): -4.461 -0.430 ----- -3.082 -5.290 0.409 RESID 177 (C): -4.090 0.304 ----- -6.744 14.474 -0.308 RESID 178 (N): 4.507 0.046 ----- -3.323 -7.119 1.232 RESID 179 (S): -4.483 -0.218 ----- -3.055 -4.269 -0.973 RESID 180 (E): -2.086 0.090 ----- -3.681 -0.538 -0.119 DATA CS_STAT_INFO N RMS: 4.230 ppm Count: 75 Average Difference: 0.154 +/- 4.256 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 81 Average Difference: -0.047 +/- 0.290 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: 3.859 ppm Count: 78 Average Difference: 3.375 +/- 1.885 ppm DATA CS_STAT_INFO CB RMS: 5.270 ppm Count: 76 Average Difference: 1.015 +/- 5.206 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 75 Average Difference: -0.102 +/- 0.492 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.568 1.294 RESID 101 (L): HA 4.634 4.634 4.599 0.035 RESID 101 (L): CA 51.876 51.876 54.678 -2.802 RESID 101 (L): CB 42.021 42.021 42.480 -0.459 RESID 101 (L): H 8.754 8.754 8.699 0.055 RESID 102 (K): N 121.006 121.006 126.363 -5.357 RESID 102 (K): HA 5.261 5.261 5.186 0.075 RESID 102 (K): CA 51.592 51.592 55.090 -3.498 RESID 102 (K): CB 32.019 32.019 35.050 -3.031 RESID 102 (K): H 7.879 7.879 8.590 -0.711 RESID 103 (C): N 117.708 117.708 121.565 -3.857 RESID 103 (C): HA 4.946 4.946 4.745 0.201 RESID 103 (C): CA 48.998 48.998 58.239 -9.242 RESID 103 (C): CB 38.912 38.912 30.907 8.005 RESID 103 (C): H 8.427 8.427 8.474 -0.047 RESID 104 (Y): N 121.098 121.098 122.716 -1.618 RESID 104 (Y): HA 5.136 5.136 4.649 0.487 RESID 104 (Y): CA 55.542 55.542 58.823 -3.281 RESID 104 (Y): CB 34.783 34.783 37.257 -2.474 RESID 104 (Y): H 8.442 8.442 9.158 -0.716 RESID 105 (T): N 110.634 110.634 116.564 -5.930 RESID 105 (T): HA 4.624 4.624 4.757 -0.133 RESID 105 (T): CA 57.375 57.375 59.916 -2.542 RESID 105 (T): CB 70.082 70.082 70.263 -0.181 RESID 105 (T): H 9.312 9.312 8.406 0.906 RESID 106 (C): N 109.134 109.134 124.155 -15.021 RESID 106 (C): HA 4.842 4.842 4.735 0.107 RESID 106 (C): CA 54.234 54.234 56.763 -2.529 RESID 106 (C): CB 43.098 43.098 30.029 13.069 RESID 106 (C): H 8.260 8.260 8.853 -0.593 RESID 107 (K): N 120.821 120.821 121.243 -0.422 RESID 107 (K): HA 4.368 4.368 4.264 0.104 RESID 107 (K): CA 54.209 54.209 57.540 -3.331 RESID 107 (K): CB 30.567 30.567 32.911 -2.344 RESID 107 (K): H 8.624 8.624 8.682 -0.058 RESID 108 (E): N 118.533 118.533 121.228 -2.695 RESID 108 (E): HA 4.728 4.728 4.697 0.031 RESID 108 (E): CA 49.712 49.712 53.534 -3.822 RESID 108 (E): CB 27.002 27.002 30.110 -3.108 RESID 108 (E): H 7.627 7.627 8.138 -0.511 RESID 109 (P): HA 4.557 4.557 4.389 0.168 RESID 109 (P): CA 59.633 59.633 63.004 -3.371 RESID 109 (P): CB 28.572 28.572 31.579 -3.007 RESID 110 (M): N 122.942 122.942 121.402 1.540 RESID 110 (M): HA 4.827 4.827 4.803 0.024 RESID 110 (M): CA 51.502 51.502 54.519 -3.017 RESID 110 (M): CB 34.636 34.636 34.686 -0.050 RESID 110 (M): H 9.017 9.017 7.750 1.267 RESID 111 (T): N 110.441 110.441 113.786 -3.345 RESID 111 (T): HA 4.534 4.534 4.422 0.112 RESID 111 (T): CA 59.025 59.025 62.758 -3.733 RESID 111 (T): H 8.282 8.282 8.276 0.006 RESID 112 (S): N 115.495 115.495 120.070 -4.575 RESID 112 (S): HA 3.890 3.890 4.575 -0.685 RESID 112 (S): CA 57.930 57.930 57.926 0.004 RESID 112 (S): CB 59.493 59.493 65.303 -5.810 RESID 112 (S): H 8.739 8.739 7.817 0.922 RESID 113 (A): N 119.080 119.080 126.049 -6.969 RESID 113 (A): HA 4.015 4.015 4.266 -0.251 RESID 113 (A): H 8.374 8.374 8.573 -0.200 RESID 114 (S): N 110.843 110.843 110.358 0.485 RESID 114 (S): HA 4.515 4.515 4.415 0.100 RESID 114 (S): CA 55.891 55.891 57.684 -1.793 RESID 114 (S): CB 61.376 61.376 62.982 -1.606 RESID 114 (S): H 7.561 7.561 7.834 -0.273 RESID 115 (C): N 124.537 124.537 122.630 1.907 RESID 115 (C): HA 5.081 5.081 4.579 0.502 RESID 115 (C): CA 53.227 53.227 58.593 -5.366 RESID 115 (C): CB 41.064 41.064 24.750 16.314 RESID 115 (C): H 7.576 7.576 7.661 -0.085 RESID 116 (R): N 121.872 121.872 120.983 0.889 RESID 116 (R): HA 4.495 4.495 4.629 -0.134 RESID 116 (R): CA 51.903 51.903 55.948 -4.045 RESID 116 (R): CB 28.608 28.608 32.351 -3.743 RESID 116 (R): H 7.869 7.869 7.382 0.487 RESID 117 (T): N 119.541 119.541 116.455 3.086 RESID 117 (T): HA 4.311 4.311 4.680 -0.369 RESID 117 (T): CA 61.472 61.472 60.042 1.430 RESID 117 (T): CB 65.543 65.543 71.683 -6.140 RESID 117 (T): H 8.309 8.309 8.108 0.201 RESID 118 (I): N 129.953 129.953 124.132 5.821 RESID 118 (I): HA 3.924 3.924 3.760 0.164 RESID 118 (I): CA 60.351 60.351 61.860 -1.509 RESID 118 (I): CB 34.735 34.735 36.866 -2.131 RESID 118 (I): H 8.949 8.949 8.617 0.332 RESID 119 (T): N 126.753 126.753 123.655 3.098 RESID 119 (T): HA 4.475 4.475 4.617 -0.142 RESID 119 (T): CA 58.200 58.200 60.461 -2.261 RESID 119 (T): CB 67.794 67.794 71.407 -3.613 RESID 119 (T): H 8.711 8.711 8.158 0.553 RESID 120 (R): N 126.298 126.298 124.843 1.455 RESID 120 (R): HA 4.293 4.293 4.502 -0.209 RESID 120 (R): CA 53.380 53.380 55.769 -2.389 RESID 120 (R): CB 26.640 26.640 30.463 -3.823 RESID 120 (R): H 8.549 8.549 8.487 0.062 RESID 121 (C): N 125.959 125.959 124.705 1.254 RESID 121 (C): HA 4.774 4.774 4.418 0.356 RESID 121 (C): CA 48.887 48.887 58.804 -9.917 RESID 121 (C): CB 33.669 33.669 28.000 5.669 RESID 121 (C): H 8.747 8.747 8.723 0.024 RESID 122 (K): N 119.892 119.892 122.383 -2.491 RESID 122 (K): HA 4.489 4.489 4.376 0.113 RESID 122 (K): CA 52.781 52.781 55.773 -2.991 RESID 122 (K): CB 27.458 27.458 32.495 -5.037 RESID 122 (K): H 8.576 8.576 8.480 0.096 RESID 123 (P): HA 4.249 4.249 4.496 -0.247 RESID 123 (P): CA 63.009 63.009 64.561 -1.552 RESID 123 (P): CB 28.688 28.688 32.055 -3.367 RESID 124 (E): N 112.877 112.877 117.901 -5.024 RESID 124 (E): HA 4.222 4.222 4.257 -0.035 RESID 124 (E): CA 54.020 54.020 56.904 -2.884 RESID 124 (E): CB 25.773 25.773 29.621 -3.848 RESID 124 (E): H 8.892 8.892 8.405 0.487 RESID 125 (D): N 120.983 120.983 119.157 1.826 RESID 125 (D): HA 4.514 4.514 4.704 -0.190 RESID 125 (D): CA 53.162 53.162 54.983 -1.821 RESID 125 (D): CB 37.075 37.075 41.435 -4.360 RESID 125 (D): H 7.675 7.675 7.786 -0.111 RESID 126 (T): N 110.714 110.714 112.089 -1.375 RESID 126 (T): HA 4.445 4.445 4.504 -0.059 RESID 126 (T): CA 57.795 57.795 61.799 -4.004 RESID 126 (T): CB 68.080 68.080 70.885 -2.805 RESID 126 (T): H 8.139 8.139 7.958 0.181 RESID 127 (A): N 123.060 123.060 123.663 -0.603 RESID 127 (A): HA 4.969 4.969 4.642 0.327 RESID 127 (A): CA 47.826 47.826 49.950 -2.124 RESID 127 (A): CB 21.011 21.011 20.796 0.215 RESID 127 (A): H 8.408 8.408 7.651 0.757 RESID 128 (C): N 115.816 115.816 117.213 -1.397 RESID 128 (C): HA 5.405 5.405 4.626 0.779 RESID 128 (C): CA 49.138 49.138 58.866 -9.728 RESID 128 (C): CB 33.728 33.728 29.965 3.763 RESID 128 (C): H 8.764 8.764 8.595 0.169 RESID 129 (M): N 126.078 126.078 119.453 6.625 RESID 129 (M): HA 5.485 5.485 5.524 -0.039 RESID 129 (M): CA 51.630 51.630 54.401 -2.771 RESID 129 (M): CB 35.308 35.308 38.059 -2.751 RESID 129 (M): H 9.366 9.366 8.820 0.546 RESID 130 (T): N 123.706 123.706 118.154 5.552 RESID 130 (T): HA 5.177 5.177 4.930 0.247 RESID 130 (T): CA 59.260 59.260 61.717 -2.457 RESID 130 (T): CB 68.549 68.549 72.268 -3.719 RESID 130 (T): H 8.903 8.903 8.932 -0.029 RESID 131 (T): N 123.644 123.644 120.365 3.279 RESID 131 (T): HA 5.110 5.110 5.076 0.034 RESID 131 (T): CA 58.370 58.370 61.745 -3.375 RESID 131 (T): CB 66.519 66.519 69.387 -2.868 RESID 131 (T): H 9.284 9.284 8.404 0.880 RESID 132 (L): N 128.424 128.424 128.260 0.164 RESID 132 (L): HA 4.749 4.749 4.880 -0.131 RESID 132 (L): CA 51.916 51.916 53.886 -1.970 RESID 132 (L): CB 40.734 40.734 44.980 -4.246 RESID 132 (L): H 9.132 9.132 8.897 0.235 RESID 133 (V): N 126.950 126.950 117.264 9.686 RESID 133 (V): HA 4.073 4.073 4.784 -0.711 RESID 133 (V): CA 60.262 60.262 60.627 -0.365 RESID 133 (V): CB 29.588 29.588 32.248 -2.660 RESID 133 (V): H 8.781 8.781 8.154 0.627 RESID 134 (T): N 115.286 115.286 120.796 -5.510 RESID 134 (T): HA 4.473 4.473 4.618 -0.145 RESID 134 (T): CA 58.340 58.340 61.800 -3.460 RESID 134 (T): CB 66.590 66.590 69.516 -2.926 RESID 134 (T): H 7.870 7.870 8.290 -0.420 RESID 135 (V): N 121.196 121.196 125.219 -4.023 RESID 135 (V): HA 4.291 4.291 4.374 -0.083 RESID 135 (V): CA 58.549 58.549 61.684 -3.135 RESID 135 (V): CB 30.204 30.204 35.383 -5.179 RESID 135 (V): H 8.142 8.142 8.187 -0.045 RESID 136 (E): N 123.911 123.911 125.815 -1.904 RESID 136 (E): HA 4.322 4.322 4.298 0.024 RESID 136 (E): CA 53.456 53.456 56.703 -3.247 RESID 136 (E): CB 32.388 32.388 29.744 2.644 RESID 136 (E): H 8.424 8.424 8.667 -0.243 RESID 137 (A): N 124.105 124.105 129.181 -5.076 RESID 137 (A): HA 4.288 4.288 4.393 -0.105 RESID 137 (A): CA 49.707 49.707 51.953 -2.245 RESID 137 (A): CB 16.293 16.293 19.841 -3.548 RESID 137 (A): H 8.292 8.292 8.489 -0.197 RESID 138 (E): N 117.459 117.459 121.459 -4.000 RESID 138 (E): HA 4.262 4.262 4.196 0.066 RESID 138 (E): CA 53.603 53.603 57.566 -3.963 RESID 138 (E): CB 26.856 26.856 29.954 -3.098 RESID 138 (E): H 8.137 8.137 8.727 -0.590 RESID 139 (Y): N 119.908 119.908 119.865 0.043 RESID 139 (Y): HA 4.796 4.796 4.793 0.003 RESID 139 (Y): CA 52.684 52.684 54.505 -1.821 RESID 139 (Y): CB 35.389 35.389 38.689 -3.300 RESID 139 (Y): H 7.916 7.916 7.747 0.169 RESID 140 (P): HA 4.340 4.340 4.561 -0.221 RESID 140 (P): CA 60.669 60.669 63.651 -2.982 RESID 140 (P): CB 28.512 28.512 31.054 -2.542 RESID 141 (F): N 117.257 117.257 126.237 -8.980 RESID 141 (F): HA 4.603 4.603 4.453 0.150 RESID 141 (F): CA 54.567 54.567 58.905 -4.338 RESID 141 (F): CB 35.676 35.676 40.096 -4.420 RESID 141 (F): H 7.755 7.755 8.755 -1.000 RESID 142 (N): N 118.560 118.560 115.715 2.845 RESID 142 (N): HA 4.655 4.655 4.841 -0.186 RESID 142 (N): CA 50.310 50.310 52.628 -2.318 RESID 142 (N): CB 35.355 35.355 40.190 -4.835 RESID 142 (N): H 8.101 8.101 7.906 0.195 RESID 143 (Q): N 119.234 119.234 120.190 -0.956 RESID 143 (Q): HA 4.379 4.379 4.326 0.053 RESID 143 (Q): CA 52.922 52.922 56.455 -3.533 RESID 143 (Q): CB 26.499 26.499 29.424 -2.925 RESID 143 (Q): H 8.222 8.222 8.699 -0.477 RESID 144 (S): N 117.221 117.221 115.015 2.206 RESID 144 (S): HA 4.830 4.830 4.354 0.476 RESID 144 (S): CA 53.218 53.218 58.190 -4.972 RESID 144 (S): CB 60.633 60.633 62.633 -2.000 RESID 144 (S): H 8.248 8.248 8.024 0.224 RESID 145 (P): HA 4.574 4.574 4.511 0.063 RESID 145 (P): CA 60.040 60.040 62.886 -2.846 RESID 145 (P): CB 29.313 29.313 32.203 -2.890 RESID 146 (V): N 120.628 120.628 116.124 4.504 RESID 146 (V): HA 4.304 4.304 4.349 -0.045 RESID 146 (V): CA 58.340 58.340 59.810 -1.470 RESID 146 (V): CB 30.060 30.060 33.391 -3.331 RESID 146 (V): H 8.330 8.330 7.944 0.386 RESID 147 (V): N 116.972 116.972 114.637 2.335 RESID 147 (V): HA 5.704 5.704 4.480 1.224 RESID 147 (V): H 9.040 9.040 8.085 0.955 RESID 148 (T): N 107.103 107.103 111.218 -4.115 RESID 148 (T): HA 4.906 4.906 4.665 0.241 RESID 148 (T): CA 58.020 58.020 60.934 -2.914 RESID 148 (T): CB 67.765 67.765 71.597 -3.832 RESID 148 (T): H 8.442 8.442 7.880 0.562 RESID 149 (R): N 120.370 120.370 127.227 -6.857 RESID 149 (R): HA 5.631 5.631 4.913 0.718 RESID 149 (R): CA 51.979 51.979 55.367 -3.388 RESID 149 (R): CB 33.261 33.261 32.119 1.142 RESID 149 (R): H 7.623 7.623 8.870 -1.247 RESID 150 (S): N 113.789 113.789 119.351 -5.562 RESID 150 (S): HA 4.790 4.790 4.776 0.014 RESID 150 (S): CA 54.647 54.647 56.249 -1.602 RESID 150 (S): CB 63.412 63.412 66.500 -3.088 RESID 150 (S): H 8.709 8.709 8.113 0.596 RESID 151 (C): N 120.824 120.824 120.905 -0.081 RESID 151 (C): HA 5.141 5.141 4.449 0.692 RESID 151 (C): CA 55.095 55.095 59.484 -4.389 RESID 151 (C): CB 42.021 42.021 28.358 13.663 RESID 151 (C): H 8.473 8.473 8.651 -0.178 RESID 152 (S): N 115.253 115.253 113.930 1.323 RESID 152 (S): HA 4.834 4.834 4.749 0.085 RESID 152 (S): CA 54.771 54.771 57.440 -2.669 RESID 152 (S): CB 62.761 62.761 64.614 -1.853 RESID 152 (S): H 9.052 9.052 8.866 0.186 RESID 153 (S): N 120.787 120.787 116.681 4.106 RESID 153 (S): HA 4.930 4.930 4.868 0.062 RESID 153 (S): CA 55.479 55.479 57.634 -2.155 RESID 153 (S): CB 61.137 61.137 63.491 -2.354 RESID 153 (S): H 8.783 8.783 8.607 0.176 RESID 154 (S): N 117.808 117.808 115.500 2.308 RESID 154 (S): HA 4.555 4.555 4.669 -0.114 RESID 154 (S): CA 54.084 54.084 58.203 -4.119 RESID 154 (S): CB 60.141 60.141 64.204 -4.063 RESID 154 (S): H 8.300 8.300 7.626 0.674 RESID 155 (C): N 125.978 125.978 125.582 0.396 RESID 155 (C): HA 4.372 4.372 4.402 -0.030 RESID 155 (C): CA 55.638 55.638 59.283 -3.645 RESID 155 (C): CB 37.300 37.300 25.163 12.137 RESID 155 (C): H 8.668 8.668 8.711 -0.043 RESID 156 (V): N 129.527 129.527 128.052 1.475 RESID 156 (V): HA 4.165 4.165 4.177 -0.012 RESID 156 (V): CA 58.943 58.943 60.993 -2.050 RESID 156 (V): CB 30.381 30.381 35.360 -4.979 RESID 156 (V): H 8.239 8.239 7.989 0.250 RESID 157 (A): N 130.280 130.280 128.038 2.242 RESID 157 (A): HA 4.142 4.142 4.437 -0.295 RESID 157 (A): CA 49.047 49.047 52.368 -3.321 RESID 157 (A): CB 16.567 16.567 19.377 -2.810 RESID 157 (A): H 8.414 8.414 8.340 0.074 RESID 158 (T): N 115.127 115.127 114.197 0.930 RESID 158 (T): HA 4.214 4.214 4.463 -0.249 RESID 158 (T): CA 59.207 59.207 61.601 -2.394 RESID 158 (T): CB 66.814 66.814 70.061 -3.247 RESID 158 (T): H 8.219 8.219 8.067 0.152 RESID 159 (D): N 125.274 125.274 126.891 -1.617 RESID 159 (D): HA 4.858 4.858 5.100 -0.242 RESID 159 (D): CA 49.315 49.315 51.773 -2.458 RESID 159 (D): CB 38.260 38.260 42.695 -4.435 RESID 159 (D): H 8.548 8.548 8.532 0.016 RESID 160 (P): HA 4.380 4.380 4.371 0.009 RESID 160 (P): CA 61.319 61.319 63.651 -2.332 RESID 160 (P): CB 29.002 29.002 32.276 -3.274 RESID 161 (D): N 116.981 116.981 118.603 -1.622 RESID 161 (D): HA 4.709 4.709 4.410 0.299 RESID 161 (D): CA 51.383 51.383 54.880 -3.498 RESID 161 (D): CB 37.609 37.609 40.993 -3.384 RESID 161 (D): H 8.402 8.402 7.835 0.567 RESID 162 (S): N 115.678 115.678 112.099 3.579 RESID 162 (S): HA 4.477 4.477 4.170 0.307 RESID 162 (S): CA 55.371 55.371 59.790 -4.419 RESID 162 (S): CB 60.763 60.763 62.056 -1.293 RESID 162 (S): H 7.865 7.865 8.114 -0.249 RESID 163 (I): N 122.425 122.425 119.569 2.856 RESID 163 (I): HA 4.190 4.190 4.134 0.056 RESID 163 (I): CA 58.539 58.539 62.018 -3.479 RESID 163 (I): CB 35.563 35.563 38.380 -2.817 RESID 163 (I): H 8.098 8.098 8.176 -0.078 RESID 164 (G): N 112.830 112.830 106.605 6.225 RESID 164 (G): CA 42.342 42.342 45.078 -2.736 RESID 164 (G): H 8.564 8.564 7.812 0.752 RESID 165 (A): N 123.606 123.606 120.762 2.844 RESID 165 (A): HA 4.318 4.318 4.181 0.137 RESID 165 (A): CA 49.188 49.188 52.906 -3.718 RESID 165 (A): CB 16.158 16.158 17.496 -1.338 RESID 165 (A): H 7.901 7.901 8.065 -0.164 RESID 166 (A): N 122.736 122.736 118.941 3.795 RESID 166 (A): HA 4.232 4.232 4.244 -0.012 RESID 166 (A): CA 49.778 49.778 52.988 -3.210 RESID 166 (A): CB 16.171 16.171 19.455 -3.284 RESID 166 (A): H 8.243 8.243 8.360 -0.117 RESID 167 (H): N 114.237 114.237 118.956 -4.719 RESID 167 (H): HA 4.987 4.987 4.741 0.246 RESID 167 (H): CA 51.148 51.148 55.017 -3.869 RESID 167 (H): CB 27.221 27.221 27.960 -0.739 RESID 167 (H): H 7.931 7.931 7.867 0.064 RESID 168 (L): N 123.034 123.034 125.273 -2.239 RESID 168 (L): HA 4.480 4.480 4.434 0.046 RESID 168 (L): CA 52.044 52.044 55.292 -3.248 RESID 168 (L): CB 40.719 40.719 41.933 -1.214 RESID 168 (L): H 8.371 8.371 8.153 0.218 RESID 169 (I): N 121.493 121.493 125.810 -4.317 RESID 169 (I): HA 4.907 4.907 4.936 -0.029 RESID 169 (I): CA 56.856 56.856 58.695 -1.839 RESID 169 (I): CB 37.464 37.464 37.338 0.126 RESID 169 (I): H 8.097 8.097 8.168 -0.071 RESID 170 (F): N 125.500 125.500 128.045 -2.545 RESID 170 (F): HA 4.930 4.930 4.705 0.225 RESID 170 (F): CA 52.803 52.803 57.849 -5.046 RESID 170 (F): CB 38.773 38.773 42.142 -3.369 RESID 170 (F): H 9.246 9.246 8.175 1.071 RESID 171 (C): N 118.630 118.630 115.061 3.569 RESID 171 (C): HA 5.361 5.361 5.363 -0.002 RESID 171 (C): CA 49.869 49.869 56.187 -6.318 RESID 171 (C): CB 42.371 42.371 29.992 12.379 RESID 171 (C): H 8.577 8.577 8.214 0.363 RESID 172 (C): N 118.255 118.255 115.650 2.605 RESID 172 (C): HA 4.459 4.459 4.739 -0.280 RESID 172 (C): CA 51.892 51.892 57.786 -5.894 RESID 172 (C): CB 41.131 41.131 29.363 11.768 RESID 172 (C): H 8.679 8.679 8.502 0.177 RESID 173 (F): N 119.428 119.428 119.082 0.346 RESID 173 (F): HA 5.148 5.148 5.105 0.043 RESID 173 (F): CA 55.243 55.243 57.592 -2.349 RESID 173 (F): CB 37.440 37.440 40.026 -2.586 RESID 173 (F): H 8.810 8.810 8.640 0.170 RESID 174 (R): N 119.247 119.247 120.866 -1.619 RESID 174 (R): HA 4.774 4.774 4.618 0.156 RESID 174 (R): CA 51.136 51.136 54.749 -3.613 RESID 174 (R): CB 31.229 31.229 33.205 -1.976 RESID 174 (R): H 7.450 7.450 7.812 -0.362 RESID 175 (D): N 119.844 119.844 123.457 -3.613 RESID 175 (D): HA 4.846 4.846 4.816 0.030 RESID 175 (D): CA 52.514 52.514 55.375 -2.861 RESID 175 (D): CB 38.535 38.535 40.431 -1.896 RESID 175 (D): H 8.290 8.290 8.630 -0.340 RESID 176 (L): N 114.448 114.448 118.796 -4.348 RESID 176 (L): HA 3.344 3.344 3.844 -0.500 RESID 176 (L): CA 52.139 52.139 55.182 -3.043 RESID 176 (L): CB 33.886 33.886 38.906 -5.020 RESID 176 (L): H 9.298 9.298 8.798 0.500 RESID 177 (C): N 112.101 112.101 115.520 -3.419 RESID 177 (C): HA 4.547 4.547 4.184 0.363 RESID 177 (C): CA 53.532 53.532 60.053 -6.521 RESID 177 (C): CB 41.582 41.582 27.040 14.542 RESID 177 (C): H 7.834 7.834 8.119 -0.285 RESID 178 (N): N 122.157 122.157 118.182 3.975 RESID 178 (N): HA 4.778 4.778 4.752 0.026 RESID 178 (N): CA 49.564 49.564 52.061 -2.497 RESID 178 (N): CB 33.138 33.138 40.137 -6.999 RESID 178 (N): H 9.014 9.014 7.949 1.065 RESID 179 (S): N 109.444 109.444 112.950 -3.506 RESID 179 (S): HA 3.945 3.945 4.240 -0.295 RESID 179 (S): CA 55.092 55.092 58.059 -2.967 RESID 179 (S): CB 59.118 59.118 64.040 -4.922 RESID 179 (S): H 7.482 7.482 8.159 -0.677 RESID 180 (E): N 120.035 120.035 124.749 -4.714 RESID 180 (E): HA 4.359 4.359 4.182 0.177 RESID 180 (E): CA 52.226 52.226 56.992 -4.766 RESID 180 (E): CB 28.439 28.439 29.868 -1.429 RESID 180 (E): H 7.936 7.936 8.658 -0.722 N HA C CA CB H RESID 102 (K): -5.357 0.075 ----- -3.498 -3.031 -0.711 RESID 103 (C): -3.857 0.201 ----- -9.242 8.005 -0.047 RESID 104 (Y): -1.618 0.487 ----- -3.281 -2.474 -0.716 RESID 105 (T): -5.930 -0.133 ----- -2.542 -0.181 0.906 RESID 106 (C): -15.021 0.107 ----- -2.529 13.069 -0.593 RESID 107 (K): -0.422 0.104 ----- -3.331 -2.344 -0.058 RESID 108 (E): -2.695 0.031 ----- -3.822 -3.108 -0.511 RESID 109 (P): ----- 0.168 ----- -3.371 -3.007 ----- RESID 110 (M): 1.540 0.024 ----- -3.017 -0.050 1.267 RESID 111 (T): -3.345 0.112 ----- -3.733 ----- 0.006 RESID 112 (S): -4.575 -0.685 ----- 0.004 -5.810 0.922 RESID 113 (A): -6.969 -0.251 ----- ----- ----- -0.200 RESID 114 (S): 0.485 0.100 ----- -1.793 -1.606 -0.273 RESID 115 (C): 1.907 0.502 ----- -5.366 16.314 -0.085 RESID 116 (R): 0.889 -0.134 ----- -4.045 -3.743 0.487 RESID 117 (T): 3.086 -0.369 ----- 1.430 -6.140 0.201 RESID 118 (I): 5.821 0.164 ----- -1.509 -2.131 0.332 RESID 119 (T): 3.098 -0.142 ----- -2.261 -3.613 0.553 RESID 120 (R): 1.455 -0.209 ----- -2.389 -3.823 0.062 RESID 121 (C): 1.254 0.356 ----- -9.917 5.669 0.024 RESID 122 (K): -2.491 0.113 ----- -2.991 -5.037 0.096 RESID 123 (P): ----- -0.247 ----- -1.552 -3.367 ----- RESID 124 (E): -5.024 -0.035 ----- -2.884 -3.848 0.487 RESID 125 (D): 1.826 -0.190 ----- -1.821 -4.360 -0.111 RESID 126 (T): -1.375 -0.059 ----- -4.004 -2.805 0.181 RESID 127 (A): -0.603 0.327 ----- -2.124 0.215 0.757 RESID 128 (C): -1.397 0.779 ----- -9.728 3.763 0.169 RESID 129 (M): 6.625 -0.039 ----- -2.771 -2.751 0.546 RESID 130 (T): 5.552 0.247 ----- -2.457 -3.719 -0.029 RESID 131 (T): 3.279 0.034 ----- -3.375 -2.868 0.880 RESID 132 (L): 0.164 -0.131 ----- -1.970 -4.246 0.235 RESID 133 (V): 9.686 -0.711 ----- -0.365 -2.660 0.627 RESID 134 (T): -5.510 -0.145 ----- -3.460 -2.926 -0.420 RESID 135 (V): -4.023 -0.083 ----- -3.135 -5.179 -0.045 RESID 136 (E): -1.904 0.024 ----- -3.247 2.644 -0.243 RESID 137 (A): -5.076 -0.105 ----- -2.245 -3.548 -0.197 RESID 138 (E): -4.000 0.066 ----- -3.963 -3.098 -0.590 RESID 139 (Y): 0.043 0.003 ----- -1.821 -3.300 0.169 RESID 140 (P): ----- -0.221 ----- -2.982 -2.542 ----- RESID 141 (F): -8.980 0.150 ----- -4.338 -4.420 -1.000 RESID 142 (N): 2.845 -0.186 ----- -2.318 -4.835 0.195 RESID 143 (Q): -0.956 0.053 ----- -3.533 -2.925 -0.477 RESID 144 (S): 2.206 0.476 ----- -4.972 -2.000 0.224 RESID 145 (P): ----- 0.063 ----- -2.846 -2.890 ----- RESID 146 (V): 4.504 -0.045 ----- -1.470 -3.331 0.386 RESID 147 (V): 2.335 1.224 ----- ----- ----- 0.955 RESID 148 (T): -4.115 0.241 ----- -2.914 -3.832 0.562 RESID 149 (R): -6.857 0.718 ----- -3.388 1.142 -1.247 RESID 150 (S): -5.562 0.014 ----- -1.602 -3.088 0.596 RESID 151 (C): -0.081 0.692 ----- -4.389 13.663 -0.178 RESID 152 (S): 1.323 0.085 ----- -2.669 -1.853 0.186 RESID 153 (S): 4.106 0.062 ----- -2.155 -2.354 0.176 RESID 154 (S): 2.308 -0.114 ----- -4.119 -4.063 0.674 RESID 155 (C): 0.396 -0.030 ----- -3.645 12.137 -0.043 RESID 156 (V): 1.475 -0.012 ----- -2.050 -4.979 0.250 RESID 157 (A): 2.242 -0.295 ----- -3.321 -2.810 0.074 RESID 158 (T): 0.930 -0.249 ----- -2.394 -3.247 0.152 RESID 159 (D): -1.617 -0.242 ----- -2.458 -4.435 0.016 RESID 160 (P): ----- 0.009 ----- -2.332 -3.274 ----- RESID 161 (D): -1.622 0.299 ----- -3.498 -3.384 0.567 RESID 162 (S): 3.579 0.307 ----- -4.419 -1.293 -0.249 RESID 163 (I): 2.856 0.056 ----- -3.479 -2.817 -0.078 RESID 164 (G): 6.225 ----- ----- -2.736 ----- 0.752 RESID 165 (A): 2.844 0.137 ----- -3.718 -1.338 -0.164 RESID 166 (A): 3.795 -0.012 ----- -3.210 -3.284 -0.117 RESID 167 (H): -4.719 0.246 ----- -3.869 -0.739 0.064 RESID 168 (L): -2.239 0.046 ----- -3.248 -1.214 0.218 RESID 169 (I): -4.317 -0.029 ----- -1.839 0.126 -0.071 RESID 170 (F): -2.545 0.225 ----- -5.046 -3.369 1.071 RESID 171 (C): 3.569 -0.002 ----- -6.318 12.379 0.363 RESID 172 (C): 2.605 -0.280 ----- -5.894 11.768 0.177 RESID 173 (F): 0.346 0.043 ----- -2.349 -2.586 0.170 RESID 174 (R): -1.619 0.156 ----- -3.613 -1.976 -0.362 RESID 175 (D): -3.613 0.030 ----- -2.861 -1.896 -0.340 RESID 176 (L): -4.348 -0.500 ----- -3.043 -5.020 0.500 RESID 177 (C): -3.419 0.363 ----- -6.521 14.542 -0.285 RESID 178 (N): 3.975 0.026 ----- -2.497 -6.999 1.065 RESID 179 (S): -3.506 -0.295 ----- -2.967 -4.922 -0.677 RESID 180 (E): -4.714 0.177 ----- -4.766 -1.429 -0.722 DATA CS_STAT_INFO N RMS: 4.122 ppm Count: 75 Average Difference: 0.581 +/- 4.108 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 81 Average Difference: -0.047 +/- 0.293 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: 3.742 ppm Count: 78 Average Difference: 3.291 +/- 1.793 ppm DATA CS_STAT_INFO CB RMS: 5.283 ppm Count: 76 Average Difference: 1.039 +/- 5.214 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 75 Average Difference: -0.100 +/- 0.498 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 125.847 2.015 RESID 101 (L): HA 4.634 4.634 4.625 0.009 RESID 101 (L): CA 51.876 51.876 54.694 -2.818 RESID 101 (L): CB 42.021 42.021 42.481 -0.460 RESID 101 (L): H 8.754 8.754 8.662 0.092 RESID 102 (K): N 121.006 121.006 126.522 -5.516 RESID 102 (K): HA 5.261 5.261 5.067 0.194 RESID 102 (K): CA 51.592 51.592 55.427 -3.835 RESID 102 (K): CB 32.019 32.019 34.850 -2.831 RESID 102 (K): H 7.879 7.879 8.224 -0.345 RESID 103 (C): N 117.708 117.708 121.384 -3.676 RESID 103 (C): HA 4.946 4.946 4.776 0.170 RESID 103 (C): CA 48.998 48.998 58.234 -9.236 RESID 103 (C): CB 38.912 38.912 30.683 8.229 RESID 103 (C): H 8.427 8.427 8.627 -0.200 RESID 104 (Y): N 121.098 121.098 123.296 -2.198 RESID 104 (Y): HA 5.136 5.136 4.579 0.557 RESID 104 (Y): CA 55.542 55.542 58.254 -2.712 RESID 104 (Y): CB 34.783 34.783 36.762 -1.979 RESID 104 (Y): H 8.442 8.442 9.035 -0.593 RESID 105 (T): N 110.634 110.634 116.316 -5.682 RESID 105 (T): HA 4.624 4.624 4.665 -0.041 RESID 105 (T): CA 57.375 57.375 60.070 -2.695 RESID 105 (T): CB 70.082 70.082 70.874 -0.792 RESID 105 (T): H 9.312 9.312 8.243 1.069 RESID 106 (C): N 109.134 109.134 124.398 -15.264 RESID 106 (C): HA 4.842 4.842 4.729 0.114 RESID 106 (C): CA 54.234 54.234 56.654 -2.420 RESID 106 (C): CB 43.098 43.098 28.704 14.394 RESID 106 (C): H 8.260 8.260 8.465 -0.205 RESID 107 (K): N 120.821 120.821 121.413 -0.592 RESID 107 (K): HA 4.368 4.368 4.401 -0.033 RESID 107 (K): CA 54.209 54.209 57.139 -2.930 RESID 107 (K): CB 30.567 30.567 32.018 -1.451 RESID 107 (K): H 8.624 8.624 8.646 -0.022 RESID 108 (E): N 118.533 118.533 119.640 -1.107 RESID 108 (E): HA 4.728 4.728 4.671 0.057 RESID 108 (E): CA 49.712 49.712 54.450 -4.738 RESID 108 (E): CB 27.002 27.002 29.894 -2.892 RESID 108 (E): H 7.627 7.627 8.094 -0.467 RESID 109 (P): HA 4.557 4.557 4.405 0.152 RESID 109 (P): CA 59.633 59.633 62.858 -3.225 RESID 109 (P): CB 28.572 28.572 30.285 -1.713 RESID 110 (M): N 122.942 122.942 117.676 5.266 RESID 110 (M): HA 4.827 4.827 4.668 0.159 RESID 110 (M): CA 51.502 51.502 55.496 -3.994 RESID 110 (M): CB 34.636 34.636 33.615 1.021 RESID 110 (M): H 9.017 9.017 8.076 0.941 RESID 111 (T): N 110.441 110.441 113.312 -2.871 RESID 111 (T): HA 4.534 4.534 3.998 0.536 RESID 111 (T): CA 59.025 59.025 63.308 -4.283 RESID 111 (T): H 8.282 8.282 8.659 -0.377 RESID 112 (S): N 115.495 115.495 115.170 0.325 RESID 112 (S): HA 3.890 3.890 4.647 -0.757 RESID 112 (S): CA 57.930 57.930 57.065 0.865 RESID 112 (S): CB 59.493 59.493 64.128 -4.635 RESID 112 (S): H 8.739 8.739 7.852 0.887 RESID 113 (A): N 119.080 119.080 127.412 -8.332 RESID 113 (A): HA 4.015 4.015 4.711 -0.696 RESID 113 (A): H 8.374 8.374 8.509 -0.135 RESID 114 (S): N 110.843 110.843 110.945 -0.102 RESID 114 (S): HA 4.515 4.515 4.489 0.026 RESID 114 (S): CA 55.891 55.891 56.870 -0.979 RESID 114 (S): CB 61.376 61.376 63.039 -1.663 RESID 114 (S): H 7.561 7.561 7.984 -0.423 RESID 115 (C): N 124.537 124.537 124.134 0.403 RESID 115 (C): HA 5.081 5.081 4.445 0.636 RESID 115 (C): CA 53.227 53.227 58.727 -5.500 RESID 115 (C): CB 41.064 41.064 24.462 16.602 RESID 115 (C): H 7.576 7.576 8.563 -0.987 RESID 116 (R): N 121.872 121.872 126.798 -4.926 RESID 116 (R): HA 4.495 4.495 4.646 -0.151 RESID 116 (R): CA 51.903 51.903 55.337 -3.434 RESID 116 (R): CB 28.608 28.608 31.817 -3.209 RESID 116 (R): H 7.869 7.869 7.597 0.272 RESID 117 (T): N 119.541 119.541 117.201 2.340 RESID 117 (T): HA 4.311 4.311 4.628 -0.317 RESID 117 (T): CA 61.472 61.472 60.801 0.671 RESID 117 (T): CB 65.543 65.543 71.951 -6.407 RESID 117 (T): H 8.309 8.309 8.390 -0.081 RESID 118 (I): N 129.953 129.953 126.477 3.476 RESID 118 (I): HA 3.924 3.924 3.697 0.227 RESID 118 (I): CA 60.351 60.351 62.123 -1.772 RESID 118 (I): CB 34.735 34.735 37.111 -2.376 RESID 118 (I): H 8.949 8.949 8.623 0.326 RESID 119 (T): N 126.753 126.753 123.082 3.671 RESID 119 (T): HA 4.475 4.475 4.592 -0.117 RESID 119 (T): CA 58.200 58.200 60.343 -2.143 RESID 119 (T): CB 67.794 67.794 71.270 -3.476 RESID 119 (T): H 8.711 8.711 8.209 0.502 RESID 120 (R): N 126.298 126.298 124.744 1.554 RESID 120 (R): HA 4.293 4.293 4.510 -0.217 RESID 120 (R): CA 53.380 53.380 54.239 -0.859 RESID 120 (R): CB 26.640 26.640 29.308 -2.667 RESID 120 (R): H 8.549 8.549 8.498 0.051 RESID 121 (C): N 125.959 125.959 124.902 1.057 RESID 121 (C): HA 4.774 4.774 4.338 0.436 RESID 121 (C): CA 48.887 48.887 59.060 -10.173 RESID 121 (C): CB 33.669 33.669 28.262 5.407 RESID 121 (C): H 8.747 8.747 8.767 -0.020 RESID 122 (K): N 119.892 119.892 122.613 -2.721 RESID 122 (K): HA 4.489 4.489 4.635 -0.146 RESID 122 (K): CA 52.781 52.781 54.613 -1.832 RESID 122 (K): CB 27.458 27.458 31.585 -4.127 RESID 122 (K): H 8.576 8.576 8.437 0.139 RESID 123 (P): HA 4.249 4.249 4.343 -0.094 RESID 123 (P): CA 63.009 63.009 65.031 -2.022 RESID 123 (P): CB 28.688 28.688 32.002 -3.314 RESID 124 (E): N 112.877 112.877 118.132 -5.255 RESID 124 (E): HA 4.222 4.222 4.252 -0.030 RESID 124 (E): CA 54.020 54.020 56.782 -2.762 RESID 124 (E): CB 25.773 25.773 29.172 -3.399 RESID 124 (E): H 8.892 8.892 8.392 0.500 RESID 125 (D): N 120.983 120.983 120.165 0.818 RESID 125 (D): HA 4.514 4.514 4.659 -0.145 RESID 125 (D): CA 53.162 53.162 54.440 -1.278 RESID 125 (D): CB 37.075 37.075 41.852 -4.777 RESID 125 (D): H 7.675 7.675 7.488 0.187 RESID 126 (T): N 110.714 110.714 109.133 1.581 RESID 126 (T): HA 4.445 4.445 4.513 -0.068 RESID 126 (T): CA 57.795 57.795 62.457 -4.662 RESID 126 (T): CB 68.080 68.080 71.340 -3.260 RESID 126 (T): H 8.139 8.139 8.644 -0.505 RESID 127 (A): N 123.060 123.060 122.503 0.557 RESID 127 (A): HA 4.969 4.969 4.520 0.449 RESID 127 (A): CA 47.826 47.826 49.513 -1.687 RESID 127 (A): CB 21.011 21.011 20.427 0.584 RESID 127 (A): H 8.408 8.408 7.603 0.805 RESID 128 (C): N 115.816 115.816 116.540 -0.724 RESID 128 (C): HA 5.405 5.405 4.675 0.730 RESID 128 (C): CA 49.138 49.138 58.867 -9.729 RESID 128 (C): CB 33.728 33.728 30.385 3.343 RESID 128 (C): H 8.764 8.764 8.563 0.201 RESID 129 (M): N 126.078 126.078 119.656 6.422 RESID 129 (M): HA 5.485 5.485 5.406 0.079 RESID 129 (M): CA 51.630 51.630 54.377 -2.747 RESID 129 (M): CB 35.308 35.308 37.735 -2.427 RESID 129 (M): H 9.366 9.366 8.850 0.516 RESID 130 (T): N 123.706 123.706 118.908 4.798 RESID 130 (T): HA 5.177 5.177 4.801 0.376 RESID 130 (T): CA 59.260 59.260 62.007 -2.747 RESID 130 (T): CB 68.549 68.549 72.008 -3.459 RESID 130 (T): H 8.903 8.903 8.997 -0.094 RESID 131 (T): N 123.644 123.644 123.853 -0.209 RESID 131 (T): HA 5.110 5.110 4.560 0.550 RESID 131 (T): CA 58.370 58.370 63.070 -4.700 RESID 131 (T): CB 66.519 66.519 69.593 -3.074 RESID 131 (T): H 9.284 9.284 8.595 0.689 RESID 132 (L): N 128.424 128.424 129.269 -0.845 RESID 132 (L): HA 4.749 4.749 4.870 -0.121 RESID 132 (L): CA 51.916 51.916 53.328 -1.412 RESID 132 (L): CB 40.734 40.734 45.869 -5.135 RESID 132 (L): H 9.132 9.132 8.637 0.495 RESID 133 (V): N 126.950 126.950 120.708 6.242 RESID 133 (V): HA 4.073 4.073 4.513 -0.440 RESID 133 (V): CA 60.262 60.262 60.932 -0.670 RESID 133 (V): CB 29.588 29.588 33.318 -3.730 RESID 133 (V): H 8.781 8.781 8.512 0.269 RESID 134 (T): N 115.286 115.286 116.821 -1.535 RESID 134 (T): HA 4.473 4.473 4.268 0.205 RESID 134 (T): CA 58.340 58.340 62.842 -4.502 RESID 134 (T): CB 66.590 66.590 69.237 -2.647 RESID 134 (T): H 7.870 7.870 8.021 -0.150 RESID 135 (V): N 121.196 121.196 121.239 -0.043 RESID 135 (V): HA 4.291 4.291 3.854 0.437 RESID 135 (V): CA 58.549 58.549 63.348 -4.799 RESID 135 (V): CB 30.204 30.204 31.694 -1.490 RESID 135 (V): H 8.142 8.142 8.286 -0.144 RESID 136 (E): N 123.911 123.911 116.570 7.341 RESID 136 (E): HA 4.322 4.322 3.976 0.346 RESID 136 (E): CA 53.456 53.456 56.523 -3.067 RESID 136 (E): CB 32.388 32.388 29.226 3.162 RESID 136 (E): H 8.424 8.424 8.675 -0.251 RESID 137 (A): N 124.105 124.105 120.863 3.242 RESID 137 (A): HA 4.288 4.288 4.485 -0.197 RESID 137 (A): CA 49.707 49.707 51.807 -2.100 RESID 137 (A): CB 16.293 16.293 20.348 -4.054 RESID 137 (A): H 8.292 8.292 7.622 0.670 RESID 138 (E): N 117.459 117.459 121.844 -4.385 RESID 138 (E): HA 4.262 4.262 4.473 -0.211 RESID 138 (E): CA 53.603 53.603 55.699 -2.096 RESID 138 (E): CB 26.856 26.856 29.383 -2.527 RESID 138 (E): H 8.137 8.137 8.884 -0.747 RESID 139 (Y): N 119.908 119.908 119.576 0.332 RESID 139 (Y): HA 4.796 4.796 4.832 -0.036 RESID 139 (Y): CA 52.684 52.684 55.129 -2.445 RESID 139 (Y): CB 35.389 35.389 39.741 -4.352 RESID 139 (Y): H 7.916 7.916 7.754 0.162 RESID 140 (P): HA 4.340 4.340 4.388 -0.048 RESID 140 (P): CA 60.669 60.669 63.886 -3.217 RESID 140 (P): CB 28.512 28.512 32.301 -3.789 RESID 141 (F): N 117.257 117.257 120.079 -2.822 RESID 141 (F): HA 4.603 4.603 4.372 0.231 RESID 141 (F): CA 54.567 54.567 59.967 -5.400 RESID 141 (F): CB 35.676 35.676 39.438 -3.762 RESID 141 (F): H 7.755 7.755 7.946 -0.191 RESID 142 (N): N 118.560 118.560 118.116 0.444 RESID 142 (N): HA 4.655 4.655 4.962 -0.307 RESID 142 (N): CA 50.310 50.310 52.864 -2.554 RESID 142 (N): CB 35.355 35.355 39.019 -3.663 RESID 142 (N): H 8.101 8.101 8.461 -0.360 RESID 143 (Q): N 119.234 119.234 121.265 -2.031 RESID 143 (Q): HA 4.379 4.379 4.715 -0.336 RESID 143 (Q): CA 52.922 52.922 55.527 -2.605 RESID 143 (Q): CB 26.499 26.499 30.783 -4.284 RESID 143 (Q): H 8.222 8.222 8.379 -0.157 RESID 144 (S): N 117.221 117.221 116.707 0.514 RESID 144 (S): HA 4.830 4.830 4.617 0.213 RESID 144 (S): CA 53.218 53.218 57.036 -3.818 RESID 144 (S): CB 60.633 60.633 63.954 -3.321 RESID 144 (S): H 8.248 8.248 8.545 -0.297 RESID 145 (P): HA 4.574 4.574 4.538 0.036 RESID 145 (P): CA 60.040 60.040 62.986 -2.946 RESID 145 (P): CB 29.313 29.313 31.696 -2.383 RESID 146 (V): N 120.628 120.628 124.391 -3.763 RESID 146 (V): HA 4.304 4.304 4.543 -0.239 RESID 146 (V): CA 58.340 58.340 60.615 -2.275 RESID 146 (V): CB 30.060 30.060 35.200 -5.140 RESID 146 (V): H 8.330 8.330 7.943 0.387 RESID 147 (V): N 116.972 116.972 118.832 -1.860 RESID 147 (V): HA 5.704 5.704 4.704 1.000 RESID 147 (V): H 9.040 9.040 8.396 0.644 RESID 148 (T): N 107.103 107.103 111.284 -4.181 RESID 148 (T): HA 4.906 4.906 4.594 0.312 RESID 148 (T): CA 58.020 58.020 61.722 -3.702 RESID 148 (T): CB 67.765 67.765 70.678 -2.913 RESID 148 (T): H 8.442 8.442 8.198 0.244 RESID 149 (R): N 120.370 120.370 128.859 -8.489 RESID 149 (R): HA 5.631 5.631 4.741 0.890 RESID 149 (R): CA 51.979 51.979 55.908 -3.929 RESID 149 (R): CB 33.261 33.261 32.084 1.177 RESID 149 (R): H 7.623 7.623 8.564 -0.941 RESID 150 (S): N 113.789 113.789 118.899 -5.110 RESID 150 (S): HA 4.790 4.790 4.756 0.034 RESID 150 (S): CA 54.647 54.647 56.631 -1.984 RESID 150 (S): CB 63.412 63.412 66.833 -3.421 RESID 150 (S): H 8.709 8.709 8.109 0.600 RESID 151 (C): N 120.824 120.824 120.837 -0.013 RESID 151 (C): HA 5.141 5.141 4.404 0.737 RESID 151 (C): CA 55.095 55.095 59.072 -3.977 RESID 151 (C): CB 42.021 42.021 27.280 14.741 RESID 151 (C): H 8.473 8.473 8.619 -0.146 RESID 152 (S): N 115.253 115.253 115.814 -0.561 RESID 152 (S): HA 4.834 4.834 4.733 0.101 RESID 152 (S): CA 54.771 54.771 56.802 -2.031 RESID 152 (S): CB 62.761 62.761 65.262 -2.501 RESID 152 (S): H 9.052 9.052 8.837 0.215 RESID 153 (S): N 120.787 120.787 116.003 4.784 RESID 153 (S): HA 4.930 4.930 4.992 -0.062 RESID 153 (S): CA 55.479 55.479 57.393 -1.914 RESID 153 (S): CB 61.137 61.137 63.892 -2.755 RESID 153 (S): H 8.783 8.783 8.767 0.016 RESID 154 (S): N 117.808 117.808 115.903 1.905 RESID 154 (S): HA 4.555 4.555 4.718 -0.163 RESID 154 (S): CA 54.084 54.084 58.364 -4.280 RESID 154 (S): CB 60.141 60.141 63.552 -3.411 RESID 154 (S): H 8.300 8.300 7.603 0.697 RESID 155 (C): N 125.978 125.978 126.729 -0.751 RESID 155 (C): HA 4.372 4.372 4.413 -0.041 RESID 155 (C): CA 55.638 55.638 59.487 -3.849 RESID 155 (C): CB 37.300 37.300 25.209 12.091 RESID 155 (C): H 8.668 8.668 8.808 -0.140 RESID 156 (V): N 129.527 129.527 126.273 3.254 RESID 156 (V): HA 4.165 4.165 4.461 -0.296 RESID 156 (V): CA 58.943 58.943 60.589 -1.646 RESID 156 (V): CB 30.381 30.381 33.361 -2.980 RESID 156 (V): H 8.239 8.239 7.928 0.311 RESID 157 (A): N 130.280 130.280 130.301 -0.021 RESID 157 (A): HA 4.142 4.142 4.436 -0.294 RESID 157 (A): CA 49.047 49.047 52.368 -3.321 RESID 157 (A): CB 16.567 16.567 18.836 -2.269 RESID 157 (A): H 8.414 8.414 8.424 -0.010 RESID 158 (T): N 115.127 115.127 115.430 -0.303 RESID 158 (T): HA 4.214 4.214 4.369 -0.155 RESID 158 (T): CA 59.207 59.207 60.904 -1.697 RESID 158 (T): CB 66.814 66.814 70.951 -4.137 RESID 158 (T): H 8.219 8.219 8.007 0.212 RESID 159 (D): N 125.274 125.274 123.129 2.145 RESID 159 (D): HA 4.858 4.858 4.953 -0.095 RESID 159 (D): CA 49.315 49.315 51.353 -2.038 RESID 159 (D): CB 38.260 38.260 40.384 -2.124 RESID 159 (D): H 8.548 8.548 8.285 0.263 RESID 160 (P): HA 4.380 4.380 4.339 0.041 RESID 160 (P): CA 61.319 61.319 63.859 -2.541 RESID 160 (P): CB 29.002 29.002 32.187 -3.185 RESID 161 (D): N 116.981 116.981 119.290 -2.309 RESID 161 (D): HA 4.709 4.709 4.605 0.104 RESID 161 (D): CA 51.383 51.383 54.633 -3.250 RESID 161 (D): CB 37.609 37.609 40.862 -3.253 RESID 161 (D): H 8.402 8.402 8.483 -0.081 RESID 162 (S): N 115.678 115.678 111.326 4.352 RESID 162 (S): HA 4.477 4.477 4.012 0.465 RESID 162 (S): CA 55.371 55.371 58.356 -2.985 RESID 162 (S): CB 60.763 60.763 62.765 -2.002 RESID 162 (S): H 7.865 7.865 8.203 -0.338 RESID 163 (I): N 122.425 122.425 118.071 4.354 RESID 163 (I): HA 4.190 4.190 4.166 0.024 RESID 163 (I): CA 58.539 58.539 61.914 -3.375 RESID 163 (I): CB 35.563 35.563 37.637 -2.074 RESID 163 (I): H 8.098 8.098 7.831 0.267 RESID 164 (G): N 112.830 112.830 108.807 4.023 RESID 164 (G): CA 42.342 42.342 44.112 -1.770 RESID 164 (G): H 8.564 8.564 7.955 0.609 RESID 165 (A): N 123.606 123.606 121.386 2.220 RESID 165 (A): HA 4.318 4.318 4.167 0.151 RESID 165 (A): CA 49.188 49.188 52.817 -3.629 RESID 165 (A): CB 16.158 16.158 18.039 -1.881 RESID 165 (A): H 7.901 7.901 7.968 -0.067 RESID 166 (A): N 122.736 122.736 118.890 3.846 RESID 166 (A): HA 4.232 4.232 4.404 -0.172 RESID 166 (A): CA 49.778 49.778 52.017 -2.240 RESID 166 (A): CB 16.171 16.171 17.996 -1.825 RESID 166 (A): H 8.243 8.243 8.072 0.171 RESID 167 (H): N 114.237 114.237 118.891 -4.654 RESID 167 (H): HA 4.987 4.987 4.503 0.484 RESID 167 (H): CA 51.148 51.148 58.501 -7.353 RESID 167 (H): CB 27.221 27.221 30.521 -3.300 RESID 167 (H): H 7.931 7.931 7.542 0.389 RESID 168 (L): N 123.034 123.034 120.960 2.074 RESID 168 (L): HA 4.480 4.480 4.349 0.131 RESID 168 (L): CA 52.044 52.044 54.208 -2.163 RESID 168 (L): CB 40.719 40.719 40.246 0.473 RESID 168 (L): H 8.371 8.371 7.812 0.559 RESID 169 (I): N 121.493 121.493 124.939 -3.446 RESID 169 (I): HA 4.907 4.907 4.675 0.232 RESID 169 (I): CA 56.856 56.856 59.020 -2.164 RESID 169 (I): CB 37.464 37.464 36.148 1.317 RESID 169 (I): H 8.097 8.097 7.614 0.483 RESID 170 (F): N 125.500 125.500 127.449 -1.949 RESID 170 (F): HA 4.930 4.930 4.643 0.287 RESID 170 (F): CA 52.803 52.803 58.152 -5.349 RESID 170 (F): CB 38.773 38.773 41.455 -2.682 RESID 170 (F): H 9.246 9.246 8.287 0.959 RESID 171 (C): N 118.630 118.630 115.230 3.400 RESID 171 (C): HA 5.361 5.361 5.415 -0.054 RESID 171 (C): CA 49.869 49.869 56.194 -6.325 RESID 171 (C): CB 42.371 42.371 30.141 12.230 RESID 171 (C): H 8.577 8.577 8.342 0.235 RESID 172 (C): N 118.255 118.255 116.067 2.188 RESID 172 (C): HA 4.459 4.459 4.778 -0.319 RESID 172 (C): CA 51.892 51.892 57.673 -5.781 RESID 172 (C): CB 41.131 41.131 29.540 11.591 RESID 172 (C): H 8.679 8.679 8.532 0.147 RESID 173 (F): N 119.428 119.428 118.922 0.506 RESID 173 (F): HA 5.148 5.148 4.872 0.276 RESID 173 (F): CA 55.243 55.243 57.747 -2.504 RESID 173 (F): CB 37.440 37.440 39.905 -2.465 RESID 173 (F): H 8.810 8.810 8.700 0.110 RESID 174 (R): N 119.247 119.247 121.015 -1.768 RESID 174 (R): HA 4.774 4.774 4.626 0.148 RESID 174 (R): CA 51.136 51.136 54.647 -3.511 RESID 174 (R): CB 31.229 31.229 33.167 -1.938 RESID 174 (R): H 7.450 7.450 7.811 -0.361 RESID 175 (D): N 119.844 119.844 123.728 -3.884 RESID 175 (D): HA 4.846 4.846 4.772 0.074 RESID 175 (D): CA 52.514 52.514 55.237 -2.723 RESID 175 (D): CB 38.535 38.535 40.425 -1.890 RESID 175 (D): H 8.290 8.290 8.634 -0.344 RESID 176 (L): N 114.448 114.448 118.885 -4.437 RESID 176 (L): HA 3.344 3.344 3.796 -0.452 RESID 176 (L): CA 52.139 52.139 55.187 -3.048 RESID 176 (L): CB 33.886 33.886 39.107 -5.221 RESID 176 (L): H 9.298 9.298 8.897 0.401 RESID 177 (C): N 112.101 112.101 115.915 -3.814 RESID 177 (C): HA 4.547 4.547 4.224 0.323 RESID 177 (C): CA 53.532 53.532 60.353 -6.821 RESID 177 (C): CB 41.582 41.582 27.130 14.453 RESID 177 (C): H 7.834 7.834 8.148 -0.314 RESID 178 (N): N 122.157 122.157 115.915 6.242 RESID 178 (N): HA 4.778 4.778 4.678 0.100 RESID 178 (N): CA 49.564 49.564 52.924 -3.360 RESID 178 (N): CB 33.138 33.138 39.663 -6.525 RESID 178 (N): H 9.014 9.014 7.702 1.312 RESID 179 (S): N 109.444 109.444 115.340 -5.896 RESID 179 (S): HA 3.945 3.945 4.024 -0.079 RESID 179 (S): CA 55.092 55.092 57.478 -2.386 RESID 179 (S): CB 59.118 59.118 63.131 -4.013 RESID 179 (S): H 7.482 7.482 8.404 -0.922 RESID 180 (E): N 120.035 120.035 120.673 -0.638 RESID 180 (E): HA 4.359 4.359 4.220 0.139 RESID 180 (E): CA 52.226 52.226 56.811 -4.585 RESID 180 (E): CB 28.439 28.439 30.473 -2.034 RESID 180 (E): H 7.936 7.936 7.896 0.040 N HA C CA CB H RESID 102 (K): -5.516 0.194 ----- -3.835 -2.831 -0.345 RESID 103 (C): -3.676 0.170 ----- -9.236 8.229 -0.200 RESID 104 (Y): -2.198 0.557 ----- -2.712 -1.979 -0.593 RESID 105 (T): -5.682 -0.041 ----- -2.695 -0.792 1.069 RESID 106 (C): -15.264 0.114 ----- -2.420 14.394 -0.205 RESID 107 (K): -0.592 -0.033 ----- -2.930 -1.451 -0.022 RESID 108 (E): -1.107 0.057 ----- -4.738 -2.892 -0.467 RESID 109 (P): ----- 0.152 ----- -3.225 -1.713 ----- RESID 110 (M): 5.266 0.159 ----- -3.994 1.021 0.941 RESID 111 (T): -2.871 0.536 ----- -4.283 ----- -0.377 RESID 112 (S): 0.325 -0.757 ----- 0.865 -4.635 0.887 RESID 113 (A): -8.332 -0.696 ----- ----- ----- -0.135 RESID 114 (S): -0.102 0.026 ----- -0.979 -1.663 -0.423 RESID 115 (C): 0.403 0.636 ----- -5.500 16.602 -0.987 RESID 116 (R): -4.926 -0.151 ----- -3.434 -3.209 0.272 RESID 117 (T): 2.340 -0.317 ----- 0.671 -6.407 -0.081 RESID 118 (I): 3.476 0.227 ----- -1.772 -2.376 0.326 RESID 119 (T): 3.671 -0.117 ----- -2.143 -3.476 0.502 RESID 120 (R): 1.554 -0.217 ----- -0.859 -2.667 0.051 RESID 121 (C): 1.057 0.436 ----- -10.173 5.407 -0.020 RESID 122 (K): -2.721 -0.146 ----- -1.832 -4.127 0.139 RESID 123 (P): ----- -0.094 ----- -2.022 -3.314 ----- RESID 124 (E): -5.255 -0.030 ----- -2.762 -3.399 0.500 RESID 125 (D): 0.818 -0.145 ----- -1.278 -4.777 0.187 RESID 126 (T): 1.581 -0.068 ----- -4.662 -3.260 -0.505 RESID 127 (A): 0.557 0.449 ----- -1.687 0.584 0.805 RESID 128 (C): -0.724 0.730 ----- -9.729 3.343 0.201 RESID 129 (M): 6.422 0.079 ----- -2.747 -2.427 0.516 RESID 130 (T): 4.798 0.376 ----- -2.747 -3.459 -0.094 RESID 131 (T): -0.209 0.550 ----- -4.700 -3.074 0.689 RESID 132 (L): -0.845 -0.121 ----- -1.412 -5.135 0.495 RESID 133 (V): 6.242 -0.440 ----- -0.670 -3.730 0.269 RESID 134 (T): -1.535 0.205 ----- -4.502 -2.647 -0.150 RESID 135 (V): -0.043 0.437 ----- -4.799 -1.490 -0.144 RESID 136 (E): 7.341 0.346 ----- -3.067 3.162 -0.251 RESID 137 (A): 3.242 -0.197 ----- -2.100 -4.054 0.670 RESID 138 (E): -4.385 -0.211 ----- -2.096 -2.527 -0.747 RESID 139 (Y): 0.332 -0.036 ----- -2.445 -4.352 0.162 RESID 140 (P): ----- -0.048 ----- -3.217 -3.789 ----- RESID 141 (F): -2.822 0.231 ----- -5.400 -3.762 -0.191 RESID 142 (N): 0.444 -0.307 ----- -2.554 -3.663 -0.360 RESID 143 (Q): -2.031 -0.336 ----- -2.605 -4.284 -0.157 RESID 144 (S): 0.514 0.213 ----- -3.818 -3.321 -0.297 RESID 145 (P): ----- 0.036 ----- -2.946 -2.383 ----- RESID 146 (V): -3.763 -0.239 ----- -2.275 -5.140 0.387 RESID 147 (V): -1.860 1.000 ----- ----- ----- 0.644 RESID 148 (T): -4.181 0.312 ----- -3.702 -2.913 0.244 RESID 149 (R): -8.489 0.890 ----- -3.929 1.177 -0.941 RESID 150 (S): -5.110 0.034 ----- -1.984 -3.421 0.600 RESID 151 (C): -0.013 0.737 ----- -3.977 14.741 -0.146 RESID 152 (S): -0.561 0.101 ----- -2.031 -2.501 0.215 RESID 153 (S): 4.784 -0.062 ----- -1.914 -2.755 0.016 RESID 154 (S): 1.905 -0.163 ----- -4.280 -3.411 0.697 RESID 155 (C): -0.751 -0.041 ----- -3.849 12.091 -0.140 RESID 156 (V): 3.254 -0.296 ----- -1.646 -2.980 0.311 RESID 157 (A): -0.021 -0.294 ----- -3.321 -2.269 -0.010 RESID 158 (T): -0.303 -0.155 ----- -1.697 -4.137 0.212 RESID 159 (D): 2.145 -0.095 ----- -2.038 -2.124 0.263 RESID 160 (P): ----- 0.041 ----- -2.541 -3.185 ----- RESID 161 (D): -2.309 0.104 ----- -3.250 -3.253 -0.081 RESID 162 (S): 4.352 0.465 ----- -2.985 -2.002 -0.338 RESID 163 (I): 4.354 0.024 ----- -3.375 -2.074 0.267 RESID 164 (G): 4.023 ----- ----- -1.770 ----- 0.609 RESID 165 (A): 2.220 0.151 ----- -3.629 -1.881 -0.067 RESID 166 (A): 3.846 -0.172 ----- -2.240 -1.825 0.171 RESID 167 (H): -4.654 0.484 ----- -7.353 -3.300 0.389 RESID 168 (L): 2.074 0.131 ----- -2.163 0.473 0.559 RESID 169 (I): -3.446 0.232 ----- -2.164 1.317 0.483 RESID 170 (F): -1.949 0.287 ----- -5.349 -2.682 0.959 RESID 171 (C): 3.400 -0.054 ----- -6.325 12.230 0.235 RESID 172 (C): 2.188 -0.319 ----- -5.781 11.591 0.147 RESID 173 (F): 0.506 0.276 ----- -2.504 -2.465 0.110 RESID 174 (R): -1.768 0.148 ----- -3.511 -1.938 -0.361 RESID 175 (D): -3.884 0.074 ----- -2.723 -1.890 -0.344 RESID 176 (L): -4.437 -0.452 ----- -3.048 -5.221 0.401 RESID 177 (C): -3.814 0.323 ----- -6.821 14.453 -0.314 RESID 178 (N): 6.242 0.100 ----- -3.360 -6.525 1.312 RESID 179 (S): -5.896 -0.079 ----- -2.386 -4.013 -0.922 RESID 180 (E): -0.638 0.139 ----- -4.585 -2.034 0.040 DATA CS_STAT_INFO N RMS: 3.942 ppm Count: 75 Average Difference: 0.413 +/- 3.947 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 81 Average Difference: -0.069 +/- 0.326 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: 3.822 ppm Count: 78 Average Difference: 3.289 +/- 1.959 ppm DATA CS_STAT_INFO CB RMS: 5.284 ppm Count: 76 Average Difference: 0.851 +/- 5.250 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 75 Average Difference: -0.102 +/- 0.470 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.223 1.639 RESID 101 (L): HA 4.634 4.634 4.629 0.005 RESID 101 (L): CA 51.876 51.876 54.835 -2.959 RESID 101 (L): CB 42.021 42.021 42.525 -0.504 RESID 101 (L): H 8.754 8.754 8.642 0.112 RESID 102 (K): N 121.006 121.006 126.076 -5.070 RESID 102 (K): HA 5.261 5.261 5.112 0.149 RESID 102 (K): CA 51.592 51.592 55.340 -3.748 RESID 102 (K): CB 32.019 32.019 35.681 -3.662 RESID 102 (K): H 7.879 7.879 8.167 -0.288 RESID 103 (C): N 117.708 117.708 120.961 -3.253 RESID 103 (C): HA 4.946 4.946 4.782 0.164 RESID 103 (C): CA 48.998 48.998 58.228 -9.230 RESID 103 (C): CB 38.912 38.912 31.459 7.453 RESID 103 (C): H 8.427 8.427 8.524 -0.097 RESID 104 (Y): N 121.098 121.098 123.038 -1.940 RESID 104 (Y): HA 5.136 5.136 4.565 0.571 RESID 104 (Y): CA 55.542 55.542 58.454 -2.912 RESID 104 (Y): CB 34.783 34.783 36.479 -1.696 RESID 104 (Y): H 8.442 8.442 8.732 -0.290 RESID 105 (T): N 110.634 110.634 113.983 -3.349 RESID 105 (T): HA 4.624 4.624 4.684 -0.060 RESID 105 (T): CA 57.375 57.375 60.490 -3.115 RESID 105 (T): CB 70.082 70.082 70.744 -0.662 RESID 105 (T): H 9.312 9.312 7.972 1.340 RESID 106 (C): N 109.134 109.134 124.621 -15.487 RESID 106 (C): HA 4.842 4.842 4.625 0.217 RESID 106 (C): CA 54.234 54.234 57.300 -3.066 RESID 106 (C): CB 43.098 43.098 29.336 13.762 RESID 106 (C): H 8.260 8.260 8.243 0.017 RESID 107 (K): N 120.821 120.821 121.246 -0.425 RESID 107 (K): HA 4.368 4.368 4.291 0.077 RESID 107 (K): CA 54.209 54.209 57.717 -3.508 RESID 107 (K): CB 30.567 30.567 32.720 -2.153 RESID 107 (K): H 8.624 8.624 8.604 0.020 RESID 108 (E): N 118.533 118.533 118.904 -0.371 RESID 108 (E): HA 4.728 4.728 4.687 0.041 RESID 108 (E): CA 49.712 49.712 53.825 -4.113 RESID 108 (E): CB 27.002 27.002 30.693 -3.691 RESID 108 (E): H 7.627 7.627 7.997 -0.370 RESID 109 (P): HA 4.557 4.557 4.366 0.191 RESID 109 (P): CA 59.633 59.633 63.258 -3.624 RESID 109 (P): CB 28.572 28.572 32.366 -3.794 RESID 110 (M): N 122.942 122.942 123.532 -0.590 RESID 110 (M): HA 4.827 4.827 4.657 0.170 RESID 110 (M): CA 51.502 51.502 55.325 -3.823 RESID 110 (M): CB 34.636 34.636 35.918 -1.282 RESID 110 (M): H 9.017 9.017 8.342 0.675 RESID 111 (T): N 110.441 110.441 116.136 -5.695 RESID 111 (T): HA 4.534 4.534 4.528 0.006 RESID 111 (T): CA 59.025 59.025 64.403 -5.378 RESID 111 (T): H 8.282 8.282 8.377 -0.095 RESID 112 (S): N 115.495 115.495 117.591 -2.096 RESID 112 (S): HA 3.890 3.890 4.235 -0.345 RESID 112 (S): CA 57.930 57.930 59.729 -1.799 RESID 112 (S): CB 59.493 59.493 63.015 -3.522 RESID 112 (S): H 8.739 8.739 8.034 0.705 RESID 113 (A): N 119.080 119.080 125.303 -6.223 RESID 113 (A): HA 4.015 4.015 4.280 -0.265 RESID 113 (A): H 8.374 8.374 7.795 0.579 RESID 114 (S): N 110.843 110.843 120.394 -9.551 RESID 114 (S): HA 4.515 4.515 4.174 0.341 RESID 114 (S): CA 55.891 55.891 58.650 -2.759 RESID 114 (S): CB 61.376 61.376 63.683 -2.307 RESID 114 (S): H 7.561 7.561 8.316 -0.755 RESID 115 (C): N 124.537 124.537 128.872 -4.335 RESID 115 (C): HA 5.081 5.081 4.406 0.675 RESID 115 (C): CA 53.227 53.227 59.037 -5.810 RESID 115 (C): CB 41.064 41.064 24.310 16.754 RESID 115 (C): H 7.576 7.576 8.981 -1.405 RESID 116 (R): N 121.872 121.872 127.189 -5.317 RESID 116 (R): HA 4.495 4.495 4.566 -0.071 RESID 116 (R): CA 51.903 51.903 55.519 -3.616 RESID 116 (R): CB 28.608 28.608 31.993 -3.385 RESID 116 (R): H 7.869 7.869 8.092 -0.223 RESID 117 (T): N 119.541 119.541 117.530 2.011 RESID 117 (T): HA 4.311 4.311 4.655 -0.344 RESID 117 (T): CA 61.472 61.472 61.526 -0.054 RESID 117 (T): CB 65.543 65.543 71.950 -6.407 RESID 117 (T): H 8.309 8.309 8.384 -0.075 RESID 118 (I): N 129.953 129.953 125.849 4.104 RESID 118 (I): HA 3.924 3.924 3.741 0.183 RESID 118 (I): CA 60.351 60.351 62.174 -1.823 RESID 118 (I): CB 34.735 34.735 37.527 -2.792 RESID 118 (I): H 8.949 8.949 8.549 0.400 RESID 119 (T): N 126.753 126.753 123.741 3.012 RESID 119 (T): HA 4.475 4.475 4.637 -0.162 RESID 119 (T): CA 58.200 58.200 60.761 -2.561 RESID 119 (T): CB 67.794 67.794 72.075 -4.281 RESID 119 (T): H 8.711 8.711 8.287 0.424 RESID 120 (R): N 126.298 126.298 124.403 1.895 RESID 120 (R): HA 4.293 4.293 4.471 -0.178 RESID 120 (R): CA 53.380 53.380 55.772 -2.392 RESID 120 (R): CB 26.640 26.640 30.149 -3.509 RESID 120 (R): H 8.549 8.549 8.442 0.107 RESID 121 (C): N 125.959 125.959 124.599 1.360 RESID 121 (C): HA 4.774 4.774 4.352 0.422 RESID 121 (C): CA 48.887 48.887 58.973 -10.086 RESID 121 (C): CB 33.669 33.669 28.093 5.576 RESID 121 (C): H 8.747 8.747 8.662 0.085 RESID 122 (K): N 119.892 119.892 121.656 -1.764 RESID 122 (K): HA 4.489 4.489 4.496 -0.007 RESID 122 (K): CA 52.781 52.781 54.592 -1.811 RESID 122 (K): CB 27.458 27.458 32.305 -4.847 RESID 122 (K): H 8.576 8.576 8.435 0.141 RESID 123 (P): HA 4.249 4.249 4.373 -0.124 RESID 123 (P): CA 63.009 63.009 64.680 -1.671 RESID 123 (P): CB 28.688 28.688 32.029 -3.341 RESID 124 (E): N 112.877 112.877 117.687 -4.810 RESID 124 (E): HA 4.222 4.222 4.200 0.022 RESID 124 (E): CA 54.020 54.020 56.962 -2.942 RESID 124 (E): CB 25.773 25.773 29.174 -3.401 RESID 124 (E): H 8.892 8.892 8.445 0.447 RESID 125 (D): N 120.983 120.983 120.566 0.417 RESID 125 (D): HA 4.514 4.514 4.781 -0.267 RESID 125 (D): CA 53.162 53.162 54.756 -1.594 RESID 125 (D): CB 37.075 37.075 42.244 -5.169 RESID 125 (D): H 7.675 7.675 7.430 0.245 RESID 126 (T): N 110.714 110.714 111.904 -1.190 RESID 126 (T): HA 4.445 4.445 4.495 -0.050 RESID 126 (T): CA 57.795 57.795 61.743 -3.948 RESID 126 (T): CB 68.080 68.080 70.896 -2.816 RESID 126 (T): H 8.139 8.139 8.005 0.134 RESID 127 (A): N 123.060 123.060 123.338 -0.278 RESID 127 (A): HA 4.969 4.969 5.033 -0.064 RESID 127 (A): CA 47.826 47.826 50.092 -2.266 RESID 127 (A): CB 21.011 21.011 21.544 -0.533 RESID 127 (A): H 8.408 8.408 7.928 0.480 RESID 128 (C): N 115.816 115.816 117.190 -1.374 RESID 128 (C): HA 5.405 5.405 4.695 0.710 RESID 128 (C): CA 49.138 49.138 58.934 -9.796 RESID 128 (C): CB 33.728 33.728 30.334 3.394 RESID 128 (C): H 8.764 8.764 8.664 0.100 RESID 129 (M): N 126.078 126.078 119.301 6.777 RESID 129 (M): HA 5.485 5.485 5.384 0.101 RESID 129 (M): CA 51.630 51.630 54.484 -2.854 RESID 129 (M): CB 35.308 35.308 37.800 -2.492 RESID 129 (M): H 9.366 9.366 8.844 0.522 RESID 130 (T): N 123.706 123.706 119.774 3.932 RESID 130 (T): HA 5.177 5.177 4.770 0.407 RESID 130 (T): CA 59.260 59.260 61.850 -2.590 RESID 130 (T): CB 68.549 68.549 71.837 -3.288 RESID 130 (T): H 8.903 8.903 8.945 -0.042 RESID 131 (T): N 123.644 123.644 124.050 -0.406 RESID 131 (T): HA 5.110 5.110 4.699 0.411 RESID 131 (T): CA 58.370 58.370 62.482 -4.112 RESID 131 (T): CB 66.519 66.519 68.808 -2.289 RESID 131 (T): H 9.284 9.284 8.474 0.810 RESID 132 (L): N 128.424 128.424 126.725 1.699 RESID 132 (L): HA 4.749 4.749 5.021 -0.272 RESID 132 (L): CA 51.916 51.916 53.565 -1.649 RESID 132 (L): CB 40.734 40.734 45.607 -4.873 RESID 132 (L): H 9.132 9.132 8.417 0.715 RESID 133 (V): N 126.950 126.950 119.479 7.471 RESID 133 (V): HA 4.073 4.073 4.487 -0.414 RESID 133 (V): CA 60.262 60.262 61.863 -1.601 RESID 133 (V): CB 29.588 29.588 33.090 -3.502 RESID 133 (V): H 8.781 8.781 8.381 0.400 RESID 134 (T): N 115.286 115.286 119.128 -3.842 RESID 134 (T): HA 4.473 4.473 4.577 -0.104 RESID 134 (T): CA 58.340 58.340 60.572 -2.232 RESID 134 (T): CB 66.590 66.590 71.088 -4.498 RESID 134 (T): H 7.870 7.870 8.002 -0.132 RESID 135 (V): N 121.196 121.196 121.996 -0.800 RESID 135 (V): HA 4.291 4.291 4.219 0.072 RESID 135 (V): CA 58.549 58.549 61.105 -2.557 RESID 135 (V): CB 30.204 30.204 34.415 -4.211 RESID 135 (V): H 8.142 8.142 8.207 -0.065 RESID 136 (E): N 123.911 123.911 123.309 0.602 RESID 136 (E): HA 4.322 4.322 4.106 0.216 RESID 136 (E): CA 53.456 53.456 58.015 -4.559 RESID 136 (E): CB 32.388 32.388 29.813 2.575 RESID 136 (E): H 8.424 8.424 8.723 -0.299 RESID 137 (A): N 124.105 124.105 121.511 2.594 RESID 137 (A): HA 4.288 4.288 4.474 -0.186 RESID 137 (A): CA 49.707 49.707 52.026 -2.319 RESID 137 (A): CB 16.293 16.293 19.310 -3.017 RESID 137 (A): H 8.292 8.292 7.838 0.454 RESID 138 (E): N 117.459 117.459 123.182 -5.723 RESID 138 (E): HA 4.262 4.262 4.536 -0.274 RESID 138 (E): CA 53.603 53.603 56.570 -2.967 RESID 138 (E): CB 26.856 26.856 32.656 -5.800 RESID 138 (E): H 8.137 8.137 8.491 -0.354 RESID 139 (Y): N 119.908 119.908 121.786 -1.878 RESID 139 (Y): HA 4.796 4.796 4.758 0.038 RESID 139 (Y): CA 52.684 52.684 55.652 -2.968 RESID 139 (Y): CB 35.389 35.389 40.572 -5.183 RESID 139 (Y): H 7.916 7.916 8.372 -0.456 RESID 140 (P): HA 4.340 4.340 4.409 -0.069 RESID 140 (P): CA 60.669 60.669 62.751 -2.082 RESID 140 (P): CB 28.512 28.512 30.944 -2.432 RESID 141 (F): N 117.257 117.257 124.395 -7.138 RESID 141 (F): HA 4.603 4.603 4.584 0.019 RESID 141 (F): CA 54.567 54.567 59.998 -5.431 RESID 141 (F): CB 35.676 35.676 39.295 -3.619 RESID 141 (F): H 7.755 7.755 8.353 -0.598 RESID 142 (N): N 118.560 118.560 116.987 1.573 RESID 142 (N): HA 4.655 4.655 4.810 -0.155 RESID 142 (N): CA 50.310 50.310 54.388 -4.078 RESID 142 (N): CB 35.355 35.355 39.108 -3.753 RESID 142 (N): H 8.101 8.101 8.603 -0.502 RESID 143 (Q): N 119.234 119.234 117.395 1.839 RESID 143 (Q): HA 4.379 4.379 4.669 -0.290 RESID 143 (Q): CA 52.922 52.922 54.974 -2.052 RESID 143 (Q): CB 26.499 26.499 31.504 -5.005 RESID 143 (Q): H 8.222 8.222 8.194 0.028 RESID 144 (S): N 117.221 117.221 115.647 1.574 RESID 144 (S): HA 4.830 4.830 5.026 -0.196 RESID 144 (S): CA 53.218 53.218 56.273 -3.055 RESID 144 (S): CB 60.633 60.633 64.502 -3.869 RESID 144 (S): H 8.248 8.248 8.159 0.089 RESID 145 (P): HA 4.574 4.574 4.647 -0.073 RESID 145 (P): CA 60.040 60.040 62.623 -2.583 RESID 145 (P): CB 29.313 29.313 32.046 -2.733 RESID 146 (V): N 120.628 120.628 113.953 6.675 RESID 146 (V): HA 4.304 4.304 4.423 -0.119 RESID 146 (V): CA 58.340 58.340 60.756 -2.416 RESID 146 (V): CB 30.060 30.060 34.663 -4.603 RESID 146 (V): H 8.330 8.330 7.969 0.361 RESID 147 (V): N 116.972 116.972 115.935 1.037 RESID 147 (V): HA 5.704 5.704 4.820 0.884 RESID 147 (V): H 9.040 9.040 8.394 0.646 RESID 148 (T): N 107.103 107.103 110.850 -3.747 RESID 148 (T): HA 4.906 4.906 4.603 0.303 RESID 148 (T): CA 58.020 58.020 61.718 -3.698 RESID 148 (T): CB 67.765 67.765 70.527 -2.762 RESID 148 (T): H 8.442 8.442 7.996 0.446 RESID 149 (R): N 120.370 120.370 127.875 -7.505 RESID 149 (R): HA 5.631 5.631 4.805 0.826 RESID 149 (R): CA 51.979 51.979 55.486 -3.507 RESID 149 (R): CB 33.261 33.261 31.845 1.416 RESID 149 (R): H 7.623 7.623 8.626 -1.003 RESID 150 (S): N 113.789 113.789 119.561 -5.772 RESID 150 (S): HA 4.790 4.790 4.726 0.064 RESID 150 (S): CA 54.647 54.647 57.371 -2.724 RESID 150 (S): CB 63.412 63.412 67.306 -3.894 RESID 150 (S): H 8.709 8.709 8.119 0.590 RESID 151 (C): N 120.824 120.824 121.272 -0.448 RESID 151 (C): HA 5.141 5.141 4.432 0.709 RESID 151 (C): CA 55.095 55.095 58.309 -3.214 RESID 151 (C): CB 42.021 42.021 28.175 13.846 RESID 151 (C): H 8.473 8.473 8.627 -0.154 RESID 152 (S): N 115.253 115.253 116.520 -1.267 RESID 152 (S): HA 4.834 4.834 4.769 0.065 RESID 152 (S): CA 54.771 54.771 57.065 -2.294 RESID 152 (S): CB 62.761 62.761 65.754 -2.993 RESID 152 (S): H 9.052 9.052 8.882 0.170 RESID 153 (S): N 120.787 120.787 117.693 3.094 RESID 153 (S): HA 4.930 4.930 4.653 0.277 RESID 153 (S): CA 55.479 55.479 57.887 -2.408 RESID 153 (S): CB 61.137 61.137 62.993 -1.857 RESID 153 (S): H 8.783 8.783 8.809 -0.026 RESID 154 (S): N 117.808 117.808 114.517 3.291 RESID 154 (S): HA 4.555 4.555 4.613 -0.058 RESID 154 (S): CA 54.084 54.084 57.755 -3.671 RESID 154 (S): CB 60.141 60.141 64.378 -4.237 RESID 154 (S): H 8.300 8.300 7.597 0.703 RESID 155 (C): N 125.978 125.978 126.138 -0.160 RESID 155 (C): HA 4.372 4.372 4.390 -0.018 RESID 155 (C): CA 55.638 55.638 59.719 -4.081 RESID 155 (C): CB 37.300 37.300 24.785 12.515 RESID 155 (C): H 8.668 8.668 8.763 -0.095 RESID 156 (V): N 129.527 129.527 127.019 2.508 RESID 156 (V): HA 4.165 4.165 4.250 -0.085 RESID 156 (V): CA 58.943 58.943 61.584 -2.641 RESID 156 (V): CB 30.381 30.381 33.850 -3.470 RESID 156 (V): H 8.239 8.239 8.047 0.192 RESID 157 (A): N 130.280 130.280 128.452 1.828 RESID 157 (A): HA 4.142 4.142 4.424 -0.282 RESID 157 (A): CA 49.047 49.047 51.967 -2.920 RESID 157 (A): CB 16.567 16.567 19.490 -2.923 RESID 157 (A): H 8.414 8.414 8.452 -0.038 RESID 158 (T): N 115.127 115.127 112.315 2.812 RESID 158 (T): HA 4.214 4.214 4.430 -0.216 RESID 158 (T): CA 59.207 59.207 61.295 -2.088 RESID 158 (T): CB 66.814 66.814 69.995 -3.181 RESID 158 (T): H 8.219 8.219 8.148 0.071 RESID 159 (D): N 125.274 125.274 121.053 4.221 RESID 159 (D): HA 4.858 4.858 4.881 -0.023 RESID 159 (D): CA 49.315 49.315 52.282 -2.967 RESID 159 (D): CB 38.260 38.260 41.500 -3.240 RESID 159 (D): H 8.548 8.548 8.334 0.214 RESID 160 (P): HA 4.380 4.380 4.403 -0.023 RESID 160 (P): CA 61.319 61.319 63.984 -2.665 RESID 160 (P): CB 29.002 29.002 31.926 -2.924 RESID 161 (D): N 116.981 116.981 117.993 -1.012 RESID 161 (D): HA 4.709 4.709 4.488 0.221 RESID 161 (D): CA 51.383 51.383 55.018 -3.635 RESID 161 (D): CB 37.609 37.609 40.393 -2.784 RESID 161 (D): H 8.402 8.402 8.131 0.271 RESID 162 (S): N 115.678 115.678 113.490 2.188 RESID 162 (S): HA 4.477 4.477 3.965 0.512 RESID 162 (S): CA 55.371 55.371 58.764 -3.393 RESID 162 (S): CB 60.763 60.763 62.096 -1.333 RESID 162 (S): H 7.865 7.865 7.954 -0.089 RESID 163 (I): N 122.425 122.425 118.366 4.059 RESID 163 (I): HA 4.190 4.190 3.971 0.219 RESID 163 (I): CA 58.539 58.539 62.958 -4.419 RESID 163 (I): CB 35.563 35.563 37.832 -2.269 RESID 163 (I): H 8.098 8.098 7.923 0.175 RESID 164 (G): N 112.830 112.830 107.905 4.925 RESID 164 (G): CA 42.342 42.342 44.107 -1.765 RESID 164 (G): H 8.564 8.564 7.720 0.844 RESID 165 (A): N 123.606 123.606 121.533 2.073 RESID 165 (A): HA 4.318 4.318 3.929 0.389 RESID 165 (A): CA 49.188 49.188 52.676 -3.488 RESID 165 (A): CB 16.158 16.158 17.905 -1.747 RESID 165 (A): H 7.901 7.901 8.102 -0.201 RESID 166 (A): N 122.736 122.736 119.435 3.301 RESID 166 (A): HA 4.232 4.232 4.314 -0.082 RESID 166 (A): CA 49.778 49.778 51.557 -1.779 RESID 166 (A): CB 16.171 16.171 17.663 -1.492 RESID 166 (A): H 8.243 8.243 8.076 0.167 RESID 167 (H): N 114.237 114.237 119.004 -4.767 RESID 167 (H): HA 4.987 4.987 4.474 0.513 RESID 167 (H): CA 51.148 51.148 58.005 -6.857 RESID 167 (H): CB 27.221 27.221 30.712 -3.491 RESID 167 (H): H 7.931 7.931 7.500 0.431 RESID 168 (L): N 123.034 123.034 122.269 0.765 RESID 168 (L): HA 4.480 4.480 4.610 -0.130 RESID 168 (L): CA 52.044 52.044 54.307 -2.263 RESID 168 (L): CB 40.719 40.719 40.318 0.401 RESID 168 (L): H 8.371 8.371 7.917 0.454 RESID 169 (I): N 121.493 121.493 124.186 -2.693 RESID 169 (I): HA 4.907 4.907 4.679 0.228 RESID 169 (I): CA 56.856 56.856 59.540 -2.684 RESID 169 (I): CB 37.464 37.464 35.911 1.553 RESID 169 (I): H 8.097 8.097 7.601 0.496 RESID 170 (F): N 125.500 125.500 127.534 -2.034 RESID 170 (F): HA 4.930 4.930 4.628 0.302 RESID 170 (F): CA 52.803 52.803 58.333 -5.530 RESID 170 (F): CB 38.773 38.773 41.824 -3.051 RESID 170 (F): H 9.246 9.246 8.505 0.741 RESID 171 (C): N 118.630 118.630 116.141 2.489 RESID 171 (C): HA 5.361 5.361 5.406 -0.045 RESID 171 (C): CA 49.869 49.869 55.890 -6.021 RESID 171 (C): CB 42.371 42.371 30.413 11.958 RESID 171 (C): H 8.577 8.577 8.190 0.387 RESID 172 (C): N 118.255 118.255 116.787 1.468 RESID 172 (C): HA 4.459 4.459 4.528 -0.069 RESID 172 (C): CA 51.892 51.892 56.865 -4.973 RESID 172 (C): CB 41.131 41.131 29.762 11.369 RESID 172 (C): H 8.679 8.679 8.093 0.586 RESID 173 (F): N 119.428 119.428 117.674 1.754 RESID 173 (F): HA 5.148 5.148 4.995 0.153 RESID 173 (F): CA 55.243 55.243 57.358 -2.115 RESID 173 (F): CB 37.440 37.440 39.479 -2.039 RESID 173 (F): H 8.810 8.810 8.540 0.270 RESID 174 (R): N 119.247 119.247 121.139 -1.892 RESID 174 (R): HA 4.774 4.774 4.594 0.180 RESID 174 (R): CA 51.136 51.136 54.780 -3.644 RESID 174 (R): CB 31.229 31.229 33.286 -2.057 RESID 174 (R): H 7.450 7.450 7.764 -0.314 RESID 175 (D): N 119.844 119.844 123.917 -4.073 RESID 175 (D): HA 4.846 4.846 4.831 0.015 RESID 175 (D): CA 52.514 52.514 55.062 -2.548 RESID 175 (D): CB 38.535 38.535 40.576 -2.041 RESID 175 (D): H 8.290 8.290 8.634 -0.344 RESID 176 (L): N 114.448 114.448 119.144 -4.696 RESID 176 (L): HA 3.344 3.344 3.835 -0.491 RESID 176 (L): CA 52.139 52.139 55.199 -3.059 RESID 176 (L): CB 33.886 33.886 39.156 -5.270 RESID 176 (L): H 9.298 9.298 8.670 0.628 RESID 177 (C): N 112.101 112.101 115.053 -2.952 RESID 177 (C): HA 4.547 4.547 4.228 0.319 RESID 177 (C): CA 53.532 53.532 59.761 -6.229 RESID 177 (C): CB 41.582 41.582 26.984 14.598 RESID 177 (C): H 7.834 7.834 8.105 -0.271 RESID 178 (N): N 122.157 122.157 117.135 5.022 RESID 178 (N): HA 4.778 4.778 4.740 0.038 RESID 178 (N): CA 49.564 49.564 52.090 -2.526 RESID 178 (N): CB 33.138 33.138 40.773 -7.635 RESID 178 (N): H 9.014 9.014 7.871 1.143 RESID 179 (S): N 109.444 109.444 112.075 -2.631 RESID 179 (S): HA 3.945 3.945 4.366 -0.421 RESID 179 (S): CA 55.092 55.092 58.272 -3.180 RESID 179 (S): CB 59.118 59.118 63.676 -4.558 RESID 179 (S): H 7.482 7.482 8.411 -0.929 RESID 180 (E): N 120.035 120.035 121.806 -1.771 RESID 180 (E): HA 4.359 4.359 4.452 -0.093 RESID 180 (E): CA 52.226 52.226 55.394 -3.168 RESID 180 (E): CB 28.439 28.439 31.894 -3.455 RESID 180 (E): H 7.936 7.936 8.140 -0.204 N HA C CA CB H RESID 102 (K): -5.070 0.149 ----- -3.748 -3.662 -0.288 RESID 103 (C): -3.253 0.164 ----- -9.230 7.453 -0.097 RESID 104 (Y): -1.940 0.571 ----- -2.912 -1.696 -0.290 RESID 105 (T): -3.349 -0.060 ----- -3.115 -0.662 1.340 RESID 106 (C): -15.487 0.217 ----- -3.066 13.762 0.017 RESID 107 (K): -0.425 0.077 ----- -3.508 -2.153 0.020 RESID 108 (E): -0.371 0.041 ----- -4.113 -3.691 -0.370 RESID 109 (P): ----- 0.191 ----- -3.624 -3.794 ----- RESID 110 (M): -0.590 0.170 ----- -3.823 -1.282 0.675 RESID 111 (T): -5.695 0.006 ----- -5.378 ----- -0.095 RESID 112 (S): -2.096 -0.345 ----- -1.799 -3.522 0.705 RESID 113 (A): -6.223 -0.265 ----- ----- ----- 0.579 RESID 114 (S): -9.551 0.341 ----- -2.759 -2.307 -0.755 RESID 115 (C): -4.335 0.675 ----- -5.810 16.754 -1.405 RESID 116 (R): -5.317 -0.071 ----- -3.616 -3.385 -0.223 RESID 117 (T): 2.011 -0.344 ----- -0.054 -6.407 -0.075 RESID 118 (I): 4.104 0.183 ----- -1.823 -2.792 0.400 RESID 119 (T): 3.012 -0.162 ----- -2.561 -4.281 0.424 RESID 120 (R): 1.895 -0.178 ----- -2.392 -3.509 0.107 RESID 121 (C): 1.360 0.422 ----- -10.086 5.576 0.085 RESID 122 (K): -1.764 -0.007 ----- -1.811 -4.847 0.141 RESID 123 (P): ----- -0.124 ----- -1.671 -3.341 ----- RESID 124 (E): -4.810 0.022 ----- -2.942 -3.401 0.447 RESID 125 (D): 0.417 -0.267 ----- -1.594 -5.169 0.245 RESID 126 (T): -1.190 -0.050 ----- -3.948 -2.816 0.134 RESID 127 (A): -0.278 -0.064 ----- -2.266 -0.533 0.480 RESID 128 (C): -1.374 0.710 ----- -9.796 3.394 0.100 RESID 129 (M): 6.777 0.101 ----- -2.854 -2.492 0.522 RESID 130 (T): 3.932 0.407 ----- -2.590 -3.288 -0.042 RESID 131 (T): -0.406 0.411 ----- -4.112 -2.289 0.810 RESID 132 (L): 1.699 -0.272 ----- -1.649 -4.873 0.715 RESID 133 (V): 7.471 -0.414 ----- -1.601 -3.502 0.400 RESID 134 (T): -3.842 -0.104 ----- -2.232 -4.498 -0.132 RESID 135 (V): -0.800 0.072 ----- -2.557 -4.211 -0.065 RESID 136 (E): 0.602 0.216 ----- -4.559 2.575 -0.299 RESID 137 (A): 2.594 -0.186 ----- -2.319 -3.017 0.454 RESID 138 (E): -5.723 -0.274 ----- -2.967 -5.800 -0.354 RESID 139 (Y): -1.878 0.038 ----- -2.968 -5.183 -0.456 RESID 140 (P): ----- -0.069 ----- -2.082 -2.432 ----- RESID 141 (F): -7.138 0.019 ----- -5.431 -3.619 -0.598 RESID 142 (N): 1.573 -0.155 ----- -4.078 -3.753 -0.502 RESID 143 (Q): 1.839 -0.290 ----- -2.052 -5.005 0.028 RESID 144 (S): 1.574 -0.196 ----- -3.055 -3.869 0.089 RESID 145 (P): ----- -0.073 ----- -2.583 -2.733 ----- RESID 146 (V): 6.675 -0.119 ----- -2.416 -4.603 0.361 RESID 147 (V): 1.037 0.884 ----- ----- ----- 0.646 RESID 148 (T): -3.747 0.303 ----- -3.698 -2.762 0.446 RESID 149 (R): -7.505 0.826 ----- -3.507 1.416 -1.003 RESID 150 (S): -5.772 0.064 ----- -2.724 -3.894 0.590 RESID 151 (C): -0.448 0.709 ----- -3.214 13.846 -0.154 RESID 152 (S): -1.267 0.065 ----- -2.294 -2.993 0.170 RESID 153 (S): 3.094 0.277 ----- -2.408 -1.857 -0.026 RESID 154 (S): 3.291 -0.058 ----- -3.671 -4.237 0.703 RESID 155 (C): -0.160 -0.018 ----- -4.081 12.515 -0.095 RESID 156 (V): 2.508 -0.085 ----- -2.641 -3.470 0.192 RESID 157 (A): 1.828 -0.282 ----- -2.920 -2.923 -0.038 RESID 158 (T): 2.812 -0.216 ----- -2.088 -3.181 0.071 RESID 159 (D): 4.221 -0.023 ----- -2.967 -3.240 0.214 RESID 160 (P): ----- -0.023 ----- -2.665 -2.924 ----- RESID 161 (D): -1.012 0.221 ----- -3.635 -2.784 0.271 RESID 162 (S): 2.188 0.512 ----- -3.393 -1.333 -0.089 RESID 163 (I): 4.059 0.219 ----- -4.419 -2.269 0.175 RESID 164 (G): 4.925 ----- ----- -1.765 ----- 0.844 RESID 165 (A): 2.073 0.389 ----- -3.488 -1.747 -0.201 RESID 166 (A): 3.301 -0.082 ----- -1.779 -1.492 0.167 RESID 167 (H): -4.767 0.513 ----- -6.857 -3.491 0.431 RESID 168 (L): 0.765 -0.130 ----- -2.263 0.401 0.454 RESID 169 (I): -2.693 0.228 ----- -2.684 1.553 0.496 RESID 170 (F): -2.034 0.302 ----- -5.530 -3.051 0.741 RESID 171 (C): 2.489 -0.045 ----- -6.021 11.958 0.387 RESID 172 (C): 1.468 -0.069 ----- -4.973 11.369 0.586 RESID 173 (F): 1.754 0.153 ----- -2.115 -2.039 0.270 RESID 174 (R): -1.892 0.180 ----- -3.644 -2.057 -0.314 RESID 175 (D): -4.073 0.015 ----- -2.548 -2.041 -0.344 RESID 176 (L): -4.696 -0.491 ----- -3.059 -5.270 0.628 RESID 177 (C): -2.952 0.319 ----- -6.229 14.598 -0.271 RESID 178 (N): 5.022 0.038 ----- -2.526 -7.635 1.143 RESID 179 (S): -2.631 -0.421 ----- -3.180 -4.558 -0.929 RESID 180 (E): -1.771 -0.093 ----- -3.168 -3.455 -0.204 DATA CS_STAT_INFO N RMS: 4.021 ppm Count: 75 Average Difference: 0.591 +/- 4.004 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 81 Average Difference: -0.059 +/- 0.293 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: 3.810 ppm Count: 78 Average Difference: 3.393 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 5.377 ppm Count: 76 Average Difference: 1.138 +/- 5.290 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 75 Average Difference: -0.124 +/- 0.478 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 125.620 2.242 RESID 101 (L): HA 4.634 4.634 4.672 -0.038 RESID 101 (L): CA 51.876 51.876 54.754 -2.878 RESID 101 (L): CB 42.021 42.021 42.303 -0.282 RESID 101 (L): H 8.754 8.754 8.690 0.064 RESID 102 (K): N 121.006 121.006 125.957 -4.951 RESID 102 (K): HA 5.261 5.261 5.098 0.163 RESID 102 (K): CA 51.592 51.592 55.415 -3.823 RESID 102 (K): CB 32.019 32.019 36.102 -4.083 RESID 102 (K): H 7.879 7.879 8.288 -0.409 RESID 103 (C): N 117.708 117.708 119.761 -2.053 RESID 103 (C): HA 4.946 4.946 4.713 0.233 RESID 103 (C): CA 48.998 48.998 58.588 -9.590 RESID 103 (C): CB 38.912 38.912 31.979 6.933 RESID 103 (C): H 8.427 8.427 8.345 0.083 RESID 104 (Y): N 121.098 121.098 121.723 -0.625 RESID 104 (Y): HA 5.136 5.136 4.719 0.417 RESID 104 (Y): CA 55.542 55.542 58.068 -2.526 RESID 104 (Y): CB 34.783 34.783 37.026 -2.244 RESID 104 (Y): H 8.442 8.442 9.255 -0.813 RESID 105 (T): N 110.634 110.634 114.348 -3.714 RESID 105 (T): HA 4.624 4.624 4.768 -0.144 RESID 105 (T): CA 57.375 57.375 60.720 -3.345 RESID 105 (T): CB 70.082 70.082 70.462 -0.380 RESID 105 (T): H 9.312 9.312 8.000 1.312 RESID 106 (C): N 109.134 109.134 124.151 -15.017 RESID 106 (C): HA 4.842 4.842 4.659 0.183 RESID 106 (C): CA 54.234 54.234 56.903 -2.669 RESID 106 (C): CB 43.098 43.098 29.247 13.851 RESID 106 (C): H 8.260 8.260 8.216 0.044 RESID 107 (K): N 120.821 120.821 121.579 -0.758 RESID 107 (K): HA 4.368 4.368 4.492 -0.124 RESID 107 (K): CA 54.209 54.209 56.850 -2.641 RESID 107 (K): CB 30.567 30.567 32.570 -2.003 RESID 107 (K): H 8.624 8.624 8.788 -0.164 RESID 108 (E): N 118.533 118.533 118.062 0.471 RESID 108 (E): HA 4.728 4.728 4.714 0.014 RESID 108 (E): CA 49.712 49.712 53.504 -3.792 RESID 108 (E): CB 27.002 27.002 32.477 -5.475 RESID 108 (E): H 7.627 7.627 7.628 -0.001 RESID 109 (P): HA 4.557 4.557 4.534 0.023 RESID 109 (P): CA 59.633 59.633 62.284 -2.651 RESID 109 (P): CB 28.572 28.572 32.740 -4.168 RESID 110 (M): N 122.942 122.942 118.167 4.775 RESID 110 (M): HA 4.827 4.827 4.154 0.673 RESID 110 (M): CA 51.502 51.502 57.983 -6.481 RESID 110 (M): CB 34.636 34.636 32.248 2.388 RESID 110 (M): H 9.017 9.017 8.755 0.262 RESID 111 (T): N 110.441 110.441 112.377 -1.936 RESID 111 (T): HA 4.534 4.534 4.127 0.407 RESID 111 (T): CA 59.025 59.025 63.651 -4.626 RESID 111 (T): H 8.282 8.282 8.031 0.251 RESID 112 (S): N 115.495 115.495 116.536 -1.041 RESID 112 (S): HA 3.890 3.890 4.357 -0.467 RESID 112 (S): CA 57.930 57.930 58.587 -0.657 RESID 112 (S): CB 59.493 59.493 64.190 -4.697 RESID 112 (S): H 8.739 8.739 7.548 1.191 RESID 113 (A): N 119.080 119.080 124.398 -5.318 RESID 113 (A): HA 4.015 4.015 4.204 -0.189 RESID 113 (A): H 8.374 8.374 8.366 0.008 RESID 114 (S): N 110.843 110.843 112.615 -1.772 RESID 114 (S): HA 4.515 4.515 4.490 0.025 RESID 114 (S): CA 55.891 55.891 57.054 -1.163 RESID 114 (S): CB 61.376 61.376 64.137 -2.761 RESID 114 (S): H 7.561 7.561 7.968 -0.407 RESID 115 (C): N 124.537 124.537 126.635 -2.098 RESID 115 (C): HA 5.081 5.081 4.309 0.772 RESID 115 (C): CA 53.227 53.227 59.581 -6.354 RESID 115 (C): CB 41.064 41.064 24.962 16.102 RESID 115 (C): H 7.576 7.576 9.112 -1.536 RESID 116 (R): N 121.872 121.872 127.646 -5.774 RESID 116 (R): HA 4.495 4.495 4.646 -0.151 RESID 116 (R): CA 51.903 51.903 55.776 -3.873 RESID 116 (R): CB 28.608 28.608 32.754 -4.146 RESID 116 (R): H 7.869 7.869 7.812 0.057 RESID 117 (T): N 119.541 119.541 116.030 3.511 RESID 117 (T): HA 4.311 4.311 4.610 -0.299 RESID 117 (T): CA 61.472 61.472 61.133 0.339 RESID 117 (T): CB 65.543 65.543 71.943 -6.400 RESID 117 (T): H 8.309 8.309 8.365 -0.056 RESID 118 (I): N 129.953 129.953 127.302 2.651 RESID 118 (I): HA 3.924 3.924 3.701 0.223 RESID 118 (I): CA 60.351 60.351 62.149 -1.798 RESID 118 (I): CB 34.735 34.735 37.126 -2.391 RESID 118 (I): H 8.949 8.949 8.656 0.293 RESID 119 (T): N 126.753 126.753 123.659 3.094 RESID 119 (T): HA 4.475 4.475 4.605 -0.130 RESID 119 (T): CA 58.200 58.200 60.500 -2.300 RESID 119 (T): CB 67.794 67.794 71.781 -3.987 RESID 119 (T): H 8.711 8.711 8.415 0.296 RESID 120 (R): N 126.298 126.298 124.671 1.627 RESID 120 (R): HA 4.293 4.293 4.480 -0.187 RESID 120 (R): CA 53.380 53.380 55.862 -2.482 RESID 120 (R): CB 26.640 26.640 30.071 -3.431 RESID 120 (R): H 8.549 8.549 8.480 0.069 RESID 121 (C): N 125.959 125.959 123.679 2.280 RESID 121 (C): HA 4.774 4.774 4.374 0.400 RESID 121 (C): CA 48.887 48.887 58.819 -9.932 RESID 121 (C): CB 33.669 33.669 28.278 5.391 RESID 121 (C): H 8.747 8.747 8.791 -0.044 RESID 122 (K): N 119.892 119.892 121.622 -1.730 RESID 122 (K): HA 4.489 4.489 4.556 -0.067 RESID 122 (K): CA 52.781 52.781 53.726 -0.945 RESID 122 (K): CB 27.458 27.458 31.534 -4.076 RESID 122 (K): H 8.576 8.576 8.310 0.266 RESID 123 (P): HA 4.249 4.249 4.431 -0.182 RESID 123 (P): CA 63.009 63.009 64.584 -1.575 RESID 123 (P): CB 28.688 28.688 32.064 -3.376 RESID 124 (E): N 112.877 112.877 117.854 -4.977 RESID 124 (E): HA 4.222 4.222 4.252 -0.030 RESID 124 (E): CA 54.020 54.020 56.761 -2.740 RESID 124 (E): CB 25.773 25.773 29.613 -3.840 RESID 124 (E): H 8.892 8.892 8.447 0.445 RESID 125 (D): N 120.983 120.983 118.730 2.253 RESID 125 (D): HA 4.514 4.514 4.822 -0.308 RESID 125 (D): CA 53.162 53.162 54.666 -1.504 RESID 125 (D): CB 37.075 37.075 42.263 -5.188 RESID 125 (D): H 7.675 7.675 7.367 0.308 RESID 126 (T): N 110.714 110.714 113.003 -2.289 RESID 126 (T): HA 4.445 4.445 4.485 -0.040 RESID 126 (T): CA 57.795 57.795 61.721 -3.926 RESID 126 (T): CB 68.080 68.080 70.809 -2.729 RESID 126 (T): H 8.139 8.139 7.984 0.155 RESID 127 (A): N 123.060 123.060 122.726 0.334 RESID 127 (A): HA 4.969 4.969 4.974 -0.005 RESID 127 (A): CA 47.826 47.826 49.982 -2.156 RESID 127 (A): CB 21.011 21.011 21.396 -0.385 RESID 127 (A): H 8.408 8.408 7.888 0.520 RESID 128 (C): N 115.816 115.816 117.409 -1.593 RESID 128 (C): HA 5.405 5.405 4.705 0.700 RESID 128 (C): CA 49.138 49.138 58.988 -9.850 RESID 128 (C): CB 33.728 33.728 30.855 2.873 RESID 128 (C): H 8.764 8.764 8.633 0.131 RESID 129 (M): N 126.078 126.078 118.796 7.282 RESID 129 (M): HA 5.485 5.485 4.977 0.508 RESID 129 (M): CA 51.630 51.630 54.822 -3.192 RESID 129 (M): CB 35.308 35.308 37.493 -2.185 RESID 129 (M): H 9.366 9.366 8.789 0.577 RESID 130 (T): N 123.706 123.706 117.834 5.872 RESID 130 (T): HA 5.177 5.177 4.918 0.259 RESID 130 (T): CA 59.260 59.260 61.413 -2.153 RESID 130 (T): CB 68.549 68.549 72.269 -3.720 RESID 130 (T): H 8.903 8.903 7.979 0.924 RESID 131 (T): N 123.644 123.644 122.046 1.598 RESID 131 (T): HA 5.110 5.110 4.747 0.363 RESID 131 (T): CA 58.370 58.370 61.719 -3.349 RESID 131 (T): CB 66.519 66.519 69.833 -3.314 RESID 131 (T): H 9.284 9.284 8.585 0.699 RESID 132 (L): N 128.424 128.424 128.464 -0.040 RESID 132 (L): HA 4.749 4.749 4.941 -0.192 RESID 132 (L): CA 51.916 51.916 53.925 -2.009 RESID 132 (L): CB 40.734 40.734 45.630 -4.896 RESID 132 (L): H 9.132 9.132 8.605 0.527 RESID 133 (V): N 126.950 126.950 118.604 8.346 RESID 133 (V): HA 4.073 4.073 4.446 -0.373 RESID 133 (V): CA 60.262 60.262 61.477 -1.215 RESID 133 (V): CB 29.588 29.588 32.092 -2.504 RESID 133 (V): H 8.781 8.781 8.213 0.568 RESID 134 (T): N 115.286 115.286 117.816 -2.530 RESID 134 (T): HA 4.473 4.473 4.470 0.003 RESID 134 (T): CA 58.340 58.340 60.549 -2.209 RESID 134 (T): CB 66.590 66.590 70.699 -4.109 RESID 134 (T): H 7.870 7.870 7.660 0.210 RESID 135 (V): N 121.196 121.196 122.680 -1.484 RESID 135 (V): HA 4.291 4.291 3.836 0.455 RESID 135 (V): CA 58.549 58.549 63.435 -4.886 RESID 135 (V): CB 30.204 30.204 30.166 0.038 RESID 135 (V): H 8.142 8.142 8.560 -0.418 RESID 136 (E): N 123.911 123.911 123.083 0.828 RESID 136 (E): HA 4.322 4.322 4.274 0.048 RESID 136 (E): CA 53.456 53.456 55.861 -2.405 RESID 136 (E): CB 32.388 32.388 30.922 1.466 RESID 136 (E): H 8.424 8.424 8.067 0.357 RESID 137 (A): N 124.105 124.105 124.254 -0.149 RESID 137 (A): HA 4.288 4.288 4.549 -0.261 RESID 137 (A): CA 49.707 49.707 52.565 -2.858 RESID 137 (A): CB 16.293 16.293 19.634 -3.341 RESID 137 (A): H 8.292 8.292 8.386 -0.094 RESID 138 (E): N 117.459 117.459 121.215 -3.756 RESID 138 (E): HA 4.262 4.262 4.459 -0.197 RESID 138 (E): CA 53.603 53.603 56.132 -2.529 RESID 138 (E): CB 26.856 26.856 31.073 -4.217 RESID 138 (E): H 8.137 8.137 8.260 -0.123 RESID 139 (Y): N 119.908 119.908 122.753 -2.845 RESID 139 (Y): HA 4.796 4.796 4.834 -0.038 RESID 139 (Y): CA 52.684 52.684 55.306 -2.622 RESID 139 (Y): CB 35.389 35.389 38.599 -3.210 RESID 139 (Y): H 7.916 7.916 8.414 -0.498 RESID 140 (P): HA 4.340 4.340 4.165 0.175 RESID 140 (P): CA 60.669 60.669 61.948 -1.279 RESID 140 (P): CB 28.512 28.512 32.401 -3.889 RESID 141 (F): N 117.257 117.257 116.586 0.671 RESID 141 (F): HA 4.603 4.603 4.429 0.174 RESID 141 (F): CA 54.567 54.567 58.313 -3.746 RESID 141 (F): CB 35.676 35.676 39.173 -3.497 RESID 141 (F): H 7.755 7.755 8.119 -0.364 RESID 142 (N): N 118.560 118.560 116.886 1.674 RESID 142 (N): HA 4.655 4.655 4.819 -0.164 RESID 142 (N): CA 50.310 50.310 52.478 -2.168 RESID 142 (N): CB 35.355 35.355 38.309 -2.954 RESID 142 (N): H 8.101 8.101 7.929 0.172 RESID 143 (Q): N 119.234 119.234 122.383 -3.149 RESID 143 (Q): HA 4.379 4.379 4.462 -0.083 RESID 143 (Q): CA 52.922 52.922 56.255 -3.333 RESID 143 (Q): CB 26.499 26.499 29.294 -2.795 RESID 143 (Q): H 8.222 8.222 8.458 -0.236 RESID 144 (S): N 117.221 117.221 115.208 2.013 RESID 144 (S): HA 4.830 4.830 4.588 0.242 RESID 144 (S): CA 53.218 53.218 56.921 -3.703 RESID 144 (S): CB 60.633 60.633 63.465 -2.832 RESID 144 (S): H 8.248 8.248 8.492 -0.244 RESID 145 (P): HA 4.574 4.574 4.395 0.179 RESID 145 (P): CA 60.040 60.040 62.845 -2.805 RESID 145 (P): CB 29.313 29.313 30.749 -1.436 RESID 146 (V): N 120.628 120.628 124.392 -3.764 RESID 146 (V): HA 4.304 4.304 4.393 -0.089 RESID 146 (V): CA 58.340 58.340 60.668 -2.328 RESID 146 (V): CB 30.060 30.060 34.573 -4.513 RESID 146 (V): H 8.330 8.330 7.667 0.663 RESID 147 (V): N 116.972 116.972 123.033 -6.061 RESID 147 (V): HA 5.704 5.704 4.487 1.217 RESID 147 (V): H 9.040 9.040 8.327 0.713 RESID 148 (T): N 107.103 107.103 112.585 -5.482 RESID 148 (T): HA 4.906 4.906 4.573 0.333 RESID 148 (T): CA 58.020 58.020 61.278 -3.258 RESID 148 (T): CB 67.765 67.765 71.118 -3.353 RESID 148 (T): H 8.442 8.442 7.928 0.514 RESID 149 (R): N 120.370 120.370 128.406 -8.036 RESID 149 (R): HA 5.631 5.631 4.869 0.762 RESID 149 (R): CA 51.979 51.979 55.401 -3.422 RESID 149 (R): CB 33.261 33.261 31.609 1.652 RESID 149 (R): H 7.623 7.623 8.888 -1.265 RESID 150 (S): N 113.789 113.789 119.141 -5.352 RESID 150 (S): HA 4.790 4.790 4.800 -0.010 RESID 150 (S): CA 54.647 54.647 56.694 -2.047 RESID 150 (S): CB 63.412 63.412 66.343 -2.931 RESID 150 (S): H 8.709 8.709 8.125 0.584 RESID 151 (C): N 120.824 120.824 119.548 1.276 RESID 151 (C): HA 5.141 5.141 4.388 0.753 RESID 151 (C): CA 55.095 55.095 59.234 -4.139 RESID 151 (C): CB 42.021 42.021 27.553 14.468 RESID 151 (C): H 8.473 8.473 8.677 -0.204 RESID 152 (S): N 115.253 115.253 115.488 -0.235 RESID 152 (S): HA 4.834 4.834 4.788 0.046 RESID 152 (S): CA 54.771 54.771 56.641 -1.870 RESID 152 (S): CB 62.761 62.761 64.550 -1.789 RESID 152 (S): H 9.052 9.052 8.894 0.158 RESID 153 (S): N 120.787 120.787 118.974 1.813 RESID 153 (S): HA 4.930 4.930 4.633 0.297 RESID 153 (S): CA 55.479 55.479 58.245 -2.766 RESID 153 (S): CB 61.137 61.137 63.191 -2.054 RESID 153 (S): H 8.783 8.783 8.722 0.061 RESID 154 (S): N 117.808 117.808 116.090 1.718 RESID 154 (S): HA 4.555 4.555 4.614 -0.059 RESID 154 (S): CA 54.084 54.084 57.481 -3.397 RESID 154 (S): CB 60.141 60.141 63.926 -3.785 RESID 154 (S): H 8.300 8.300 7.565 0.735 RESID 155 (C): N 125.978 125.978 124.480 1.498 RESID 155 (C): HA 4.372 4.372 4.460 -0.088 RESID 155 (C): CA 55.638 55.638 59.577 -3.939 RESID 155 (C): CB 37.300 37.300 26.033 11.267 RESID 155 (C): H 8.668 8.668 8.727 -0.059 RESID 156 (V): N 129.527 129.527 127.372 2.155 RESID 156 (V): HA 4.165 4.165 4.430 -0.265 RESID 156 (V): CA 58.943 58.943 61.034 -2.091 RESID 156 (V): CB 30.381 30.381 35.328 -4.947 RESID 156 (V): H 8.239 8.239 8.150 0.089 RESID 157 (A): N 130.280 130.280 124.519 5.761 RESID 157 (A): HA 4.142 4.142 4.770 -0.628 RESID 157 (A): CA 49.047 49.047 51.489 -2.442 RESID 157 (A): CB 16.567 16.567 20.345 -3.778 RESID 157 (A): H 8.414 8.414 8.311 0.103 RESID 158 (T): N 115.127 115.127 113.216 1.911 RESID 158 (T): HA 4.214 4.214 4.554 -0.340 RESID 158 (T): CA 59.207 59.207 61.115 -1.908 RESID 158 (T): CB 66.814 66.814 69.543 -2.729 RESID 158 (T): H 8.219 8.219 8.158 0.061 RESID 159 (D): N 125.274 125.274 118.592 6.682 RESID 159 (D): HA 4.858 4.858 4.857 0.001 RESID 159 (D): CA 49.315 49.315 51.428 -2.113 RESID 159 (D): CB 38.260 38.260 40.665 -2.405 RESID 159 (D): H 8.548 8.548 8.433 0.115 RESID 160 (P): HA 4.380 4.380 4.391 -0.011 RESID 160 (P): CA 61.319 61.319 64.029 -2.710 RESID 160 (P): CB 29.002 29.002 31.902 -2.900 RESID 161 (D): N 116.981 116.981 118.727 -1.746 RESID 161 (D): HA 4.709 4.709 4.450 0.259 RESID 161 (D): CA 51.383 51.383 55.892 -4.509 RESID 161 (D): CB 37.609 37.609 40.444 -2.835 RESID 161 (D): H 8.402 8.402 8.064 0.338 RESID 162 (S): N 115.678 115.678 112.902 2.776 RESID 162 (S): HA 4.477 4.477 4.145 0.332 RESID 162 (S): CA 55.371 55.371 58.769 -3.398 RESID 162 (S): CB 60.763 60.763 62.800 -2.037 RESID 162 (S): H 7.865 7.865 7.809 0.056 RESID 163 (I): N 122.425 122.425 116.551 5.874 RESID 163 (I): HA 4.190 4.190 4.110 0.080 RESID 163 (I): CA 58.539 58.539 62.386 -3.847 RESID 163 (I): CB 35.563 35.563 37.959 -2.396 RESID 163 (I): H 8.098 8.098 7.970 0.128 RESID 164 (G): N 112.830 112.830 108.504 4.326 RESID 164 (G): CA 42.342 42.342 44.617 -2.275 RESID 164 (G): H 8.564 8.564 7.824 0.740 RESID 165 (A): N 123.606 123.606 122.044 1.562 RESID 165 (A): HA 4.318 4.318 3.652 0.666 RESID 165 (A): CA 49.188 49.188 52.357 -3.169 RESID 165 (A): CB 16.158 16.158 17.719 -1.561 RESID 165 (A): H 7.901 7.901 8.399 -0.498 RESID 166 (A): N 122.736 122.736 120.865 1.871 RESID 166 (A): HA 4.232 4.232 4.266 -0.034 RESID 166 (A): CA 49.778 49.778 51.154 -1.376 RESID 166 (A): CB 16.171 16.171 17.788 -1.617 RESID 166 (A): H 8.243 8.243 7.984 0.259 RESID 167 (H): N 114.237 114.237 118.759 -4.522 RESID 167 (H): HA 4.987 4.987 4.372 0.615 RESID 167 (H): CA 51.148 51.148 55.383 -4.235 RESID 167 (H): CB 27.221 27.221 30.635 -3.414 RESID 167 (H): H 7.931 7.931 7.251 0.680 RESID 168 (L): N 123.034 123.034 121.551 1.483 RESID 168 (L): HA 4.480 4.480 4.395 0.085 RESID 168 (L): CA 52.044 52.044 54.770 -2.726 RESID 168 (L): CB 40.719 40.719 39.415 1.304 RESID 168 (L): H 8.371 8.371 8.077 0.294 RESID 169 (I): N 121.493 121.493 124.488 -2.995 RESID 169 (I): HA 4.907 4.907 4.758 0.149 RESID 169 (I): CA 56.856 56.856 61.543 -4.687 RESID 169 (I): CB 37.464 37.464 38.937 -1.473 RESID 169 (I): H 8.097 8.097 7.765 0.332 RESID 170 (F): N 125.500 125.500 127.985 -2.485 RESID 170 (F): HA 4.930 4.930 4.765 0.165 RESID 170 (F): CA 52.803 52.803 57.165 -4.362 RESID 170 (F): CB 38.773 38.773 42.279 -3.506 RESID 170 (F): H 9.246 9.246 8.667 0.579 RESID 171 (C): N 118.630 118.630 118.739 -0.109 RESID 171 (C): HA 5.361 5.361 5.336 0.025 RESID 171 (C): CA 49.869 49.869 55.441 -5.572 RESID 171 (C): CB 42.371 42.371 29.390 12.981 RESID 171 (C): H 8.577 8.577 8.414 0.163 RESID 172 (C): N 118.255 118.255 116.231 2.024 RESID 172 (C): HA 4.459 4.459 4.418 0.041 RESID 172 (C): CA 51.892 51.892 57.163 -5.271 RESID 172 (C): CB 41.131 41.131 29.508 11.623 RESID 172 (C): H 8.679 8.679 8.281 0.398 RESID 173 (F): N 119.428 119.428 117.949 1.479 RESID 173 (F): HA 5.148 5.148 4.953 0.195 RESID 173 (F): CA 55.243 55.243 57.685 -2.442 RESID 173 (F): CB 37.440 37.440 39.301 -1.861 RESID 173 (F): H 8.810 8.810 8.451 0.359 RESID 174 (R): N 119.247 119.247 120.183 -0.936 RESID 174 (R): HA 4.774 4.774 4.646 0.128 RESID 174 (R): CA 51.136 51.136 54.740 -3.604 RESID 174 (R): CB 31.229 31.229 33.825 -2.596 RESID 174 (R): H 7.450 7.450 7.850 -0.400 RESID 175 (D): N 119.844 119.844 123.990 -4.146 RESID 175 (D): HA 4.846 4.846 4.851 -0.005 RESID 175 (D): CA 52.514 52.514 55.093 -2.579 RESID 175 (D): CB 38.535 38.535 40.605 -2.070 RESID 175 (D): H 8.290 8.290 8.634 -0.344 RESID 176 (L): N 114.448 114.448 118.497 -4.049 RESID 176 (L): HA 3.344 3.344 3.898 -0.554 RESID 176 (L): CA 52.139 52.139 55.230 -3.091 RESID 176 (L): CB 33.886 33.886 39.012 -5.126 RESID 176 (L): H 9.298 9.298 8.465 0.833 RESID 177 (C): N 112.101 112.101 115.410 -3.309 RESID 177 (C): HA 4.547 4.547 4.233 0.314 RESID 177 (C): CA 53.532 53.532 60.162 -6.630 RESID 177 (C): CB 41.582 41.582 27.163 14.419 RESID 177 (C): H 7.834 7.834 7.991 -0.157 RESID 178 (N): N 122.157 122.157 118.009 4.148 RESID 178 (N): HA 4.778 4.778 4.778 -0.000 RESID 178 (N): CA 49.564 49.564 52.193 -2.629 RESID 178 (N): CB 33.138 33.138 39.562 -6.424 RESID 178 (N): H 9.014 9.014 7.795 1.219 RESID 179 (S): N 109.444 109.444 116.954 -7.510 RESID 179 (S): HA 3.945 3.945 3.736 0.209 RESID 179 (S): CA 55.092 55.092 58.533 -3.441 RESID 179 (S): CB 59.118 59.118 63.359 -4.241 RESID 179 (S): H 7.482 7.482 8.596 -1.114 RESID 180 (E): N 120.035 120.035 120.831 -0.796 RESID 180 (E): HA 4.359 4.359 4.213 0.146 RESID 180 (E): CA 52.226 52.226 56.248 -4.022 RESID 180 (E): CB 28.439 28.439 30.135 -1.696 RESID 180 (E): H 7.936 7.936 8.041 -0.105 N HA C CA CB H RESID 102 (K): -4.951 0.163 ----- -3.823 -4.083 -0.409 RESID 103 (C): -2.053 0.233 ----- -9.590 6.933 0.083 RESID 104 (Y): -0.625 0.417 ----- -2.526 -2.244 -0.813 RESID 105 (T): -3.714 -0.144 ----- -3.345 -0.380 1.312 RESID 106 (C): -15.017 0.183 ----- -2.669 13.851 0.044 RESID 107 (K): -0.758 -0.124 ----- -2.641 -2.003 -0.164 RESID 108 (E): 0.471 0.014 ----- -3.792 -5.475 -0.001 RESID 109 (P): ----- 0.023 ----- -2.651 -4.168 ----- RESID 110 (M): 4.775 0.673 ----- -6.481 2.388 0.262 RESID 111 (T): -1.936 0.407 ----- -4.626 ----- 0.251 RESID 112 (S): -1.041 -0.467 ----- -0.657 -4.697 1.191 RESID 113 (A): -5.318 -0.189 ----- ----- ----- 0.008 RESID 114 (S): -1.772 0.025 ----- -1.163 -2.761 -0.407 RESID 115 (C): -2.098 0.772 ----- -6.354 16.102 -1.536 RESID 116 (R): -5.774 -0.151 ----- -3.873 -4.146 0.057 RESID 117 (T): 3.511 -0.299 ----- 0.339 -6.400 -0.056 RESID 118 (I): 2.651 0.223 ----- -1.798 -2.391 0.293 RESID 119 (T): 3.094 -0.130 ----- -2.300 -3.987 0.296 RESID 120 (R): 1.627 -0.187 ----- -2.482 -3.431 0.069 RESID 121 (C): 2.280 0.400 ----- -9.932 5.391 -0.044 RESID 122 (K): -1.730 -0.067 ----- -0.945 -4.076 0.266 RESID 123 (P): ----- -0.182 ----- -1.575 -3.376 ----- RESID 124 (E): -4.977 -0.030 ----- -2.740 -3.840 0.445 RESID 125 (D): 2.253 -0.308 ----- -1.504 -5.188 0.308 RESID 126 (T): -2.289 -0.040 ----- -3.926 -2.729 0.155 RESID 127 (A): 0.334 -0.005 ----- -2.156 -0.385 0.520 RESID 128 (C): -1.593 0.700 ----- -9.850 2.873 0.131 RESID 129 (M): 7.282 0.508 ----- -3.192 -2.185 0.577 RESID 130 (T): 5.872 0.259 ----- -2.153 -3.720 0.924 RESID 131 (T): 1.598 0.363 ----- -3.349 -3.314 0.699 RESID 132 (L): -0.040 -0.192 ----- -2.009 -4.896 0.527 RESID 133 (V): 8.346 -0.373 ----- -1.215 -2.504 0.568 RESID 134 (T): -2.530 0.003 ----- -2.209 -4.109 0.210 RESID 135 (V): -1.484 0.455 ----- -4.886 0.038 -0.418 RESID 136 (E): 0.828 0.048 ----- -2.405 1.466 0.357 RESID 137 (A): -0.149 -0.261 ----- -2.858 -3.341 -0.094 RESID 138 (E): -3.756 -0.197 ----- -2.529 -4.217 -0.123 RESID 139 (Y): -2.845 -0.038 ----- -2.622 -3.210 -0.498 RESID 140 (P): ----- 0.175 ----- -1.279 -3.889 ----- RESID 141 (F): 0.671 0.174 ----- -3.746 -3.497 -0.364 RESID 142 (N): 1.674 -0.164 ----- -2.168 -2.954 0.172 RESID 143 (Q): -3.149 -0.083 ----- -3.333 -2.795 -0.236 RESID 144 (S): 2.013 0.242 ----- -3.703 -2.832 -0.244 RESID 145 (P): ----- 0.179 ----- -2.805 -1.436 ----- RESID 146 (V): -3.764 -0.089 ----- -2.328 -4.513 0.663 RESID 147 (V): -6.061 1.217 ----- ----- ----- 0.713 RESID 148 (T): -5.482 0.333 ----- -3.258 -3.353 0.514 RESID 149 (R): -8.036 0.762 ----- -3.422 1.652 -1.265 RESID 150 (S): -5.352 -0.010 ----- -2.047 -2.931 0.584 RESID 151 (C): 1.276 0.753 ----- -4.139 14.468 -0.204 RESID 152 (S): -0.235 0.046 ----- -1.870 -1.789 0.158 RESID 153 (S): 1.813 0.297 ----- -2.766 -2.054 0.061 RESID 154 (S): 1.718 -0.059 ----- -3.397 -3.785 0.735 RESID 155 (C): 1.498 -0.088 ----- -3.939 11.267 -0.059 RESID 156 (V): 2.155 -0.265 ----- -2.091 -4.947 0.089 RESID 157 (A): 5.761 -0.628 ----- -2.442 -3.778 0.103 RESID 158 (T): 1.911 -0.340 ----- -1.908 -2.729 0.061 RESID 159 (D): 6.682 0.001 ----- -2.113 -2.405 0.115 RESID 160 (P): ----- -0.011 ----- -2.710 -2.900 ----- RESID 161 (D): -1.746 0.259 ----- -4.509 -2.835 0.338 RESID 162 (S): 2.776 0.332 ----- -3.398 -2.037 0.056 RESID 163 (I): 5.874 0.080 ----- -3.847 -2.396 0.128 RESID 164 (G): 4.326 ----- ----- -2.275 ----- 0.740 RESID 165 (A): 1.562 0.666 ----- -3.169 -1.561 -0.498 RESID 166 (A): 1.871 -0.034 ----- -1.376 -1.617 0.259 RESID 167 (H): -4.522 0.615 ----- -4.235 -3.414 0.680 RESID 168 (L): 1.483 0.085 ----- -2.726 1.304 0.294 RESID 169 (I): -2.995 0.149 ----- -4.687 -1.473 0.332 RESID 170 (F): -2.485 0.165 ----- -4.362 -3.506 0.579 RESID 171 (C): -0.109 0.025 ----- -5.572 12.981 0.163 RESID 172 (C): 2.024 0.041 ----- -5.271 11.623 0.398 RESID 173 (F): 1.479 0.195 ----- -2.442 -1.861 0.359 RESID 174 (R): -0.936 0.128 ----- -3.604 -2.596 -0.400 RESID 175 (D): -4.146 -0.005 ----- -2.579 -2.070 -0.344 RESID 176 (L): -4.049 -0.554 ----- -3.091 -5.126 0.833 RESID 177 (C): -3.309 0.314 ----- -6.630 14.419 -0.157 RESID 178 (N): 4.148 -0.000 ----- -2.629 -6.424 1.219 RESID 179 (S): -7.510 0.209 ----- -3.441 -4.241 -1.114 RESID 180 (E): -0.796 0.146 ----- -4.022 -1.696 -0.105 DATA CS_STAT_INFO N RMS: 3.935 ppm Count: 75 Average Difference: 0.417 +/- 3.939 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 81 Average Difference: -0.092 +/- 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: 3.736 ppm Count: 78 Average Difference: 3.265 +/- 1.828 ppm DATA CS_STAT_INFO CB RMS: 5.272 ppm Count: 76 Average Difference: 1.003 +/- 5.210 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 75 Average Difference: -0.139 +/- 0.508 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.282 3.580 RESID 101 (L): HA 4.634 4.634 4.639 -0.005 RESID 101 (L): CA 51.876 51.876 54.665 -2.789 RESID 101 (L): CB 42.021 42.021 42.319 -0.298 RESID 101 (L): H 8.754 8.754 8.700 0.054 RESID 102 (K): N 121.006 121.006 126.375 -5.369 RESID 102 (K): HA 5.261 5.261 5.065 0.196 RESID 102 (K): CA 51.592 51.592 55.440 -3.848 RESID 102 (K): CB 32.019 32.019 35.392 -3.373 RESID 102 (K): H 7.879 7.879 8.256 -0.377 RESID 103 (C): N 117.708 117.708 120.789 -3.081 RESID 103 (C): HA 4.946 4.946 4.777 0.169 RESID 103 (C): CA 48.998 48.998 58.152 -9.154 RESID 103 (C): CB 38.912 38.912 31.027 7.885 RESID 103 (C): H 8.427 8.427 8.458 -0.031 RESID 104 (Y): N 121.098 121.098 122.712 -1.614 RESID 104 (Y): HA 5.136 5.136 4.995 0.141 RESID 104 (Y): CA 55.542 55.542 58.843 -3.300 RESID 104 (Y): CB 34.783 34.783 37.690 -2.907 RESID 104 (Y): H 8.442 8.442 9.093 -0.651 RESID 105 (T): N 110.634 110.634 116.988 -6.354 RESID 105 (T): HA 4.624 4.624 4.789 -0.165 RESID 105 (T): CA 57.375 57.375 60.147 -2.772 RESID 105 (T): CB 70.082 70.082 70.790 -0.708 RESID 105 (T): H 9.312 9.312 8.443 0.869 RESID 106 (C): N 109.134 109.134 124.223 -15.089 RESID 106 (C): HA 4.842 4.842 4.800 0.042 RESID 106 (C): CA 54.234 54.234 56.590 -2.356 RESID 106 (C): CB 43.098 43.098 29.775 13.323 RESID 106 (C): H 8.260 8.260 8.240 0.020 RESID 107 (K): N 120.821 120.821 120.264 0.557 RESID 107 (K): HA 4.368 4.368 4.213 0.155 RESID 107 (K): CA 54.209 54.209 57.867 -3.658 RESID 107 (K): CB 30.567 30.567 32.678 -2.111 RESID 107 (K): H 8.624 8.624 8.569 0.055 RESID 108 (E): N 118.533 118.533 117.743 0.790 RESID 108 (E): HA 4.728 4.728 4.690 0.038 RESID 108 (E): CA 49.712 49.712 53.303 -3.591 RESID 108 (E): CB 27.002 27.002 32.807 -5.805 RESID 108 (E): H 7.627 7.627 8.078 -0.451 RESID 109 (P): HA 4.557 4.557 4.445 0.112 RESID 109 (P): CA 59.633 59.633 63.179 -3.546 RESID 109 (P): CB 28.572 28.572 31.915 -3.343 RESID 110 (M): N 122.942 122.942 125.377 -2.435 RESID 110 (M): HA 4.827 4.827 4.697 0.130 RESID 110 (M): CA 51.502 51.502 54.763 -3.261 RESID 110 (M): CB 34.636 34.636 34.495 0.141 RESID 110 (M): H 9.017 9.017 8.396 0.621 RESID 111 (T): N 110.441 110.441 118.419 -7.978 RESID 111 (T): HA 4.534 4.534 4.290 0.244 RESID 111 (T): CA 59.025 59.025 64.198 -5.173 RESID 111 (T): H 8.282 8.282 8.685 -0.403 RESID 112 (S): N 115.495 115.495 114.954 0.541 RESID 112 (S): HA 3.890 3.890 4.604 -0.714 RESID 112 (S): CA 57.930 57.930 58.111 -0.181 RESID 112 (S): CB 59.493 59.493 64.040 -4.547 RESID 112 (S): H 8.739 8.739 7.932 0.807 RESID 113 (A): N 119.080 119.080 125.666 -6.586 RESID 113 (A): HA 4.015 4.015 4.386 -0.371 RESID 113 (A): H 8.374 8.374 7.657 0.717 RESID 114 (S): N 110.843 110.843 115.054 -4.211 RESID 114 (S): HA 4.515 4.515 4.475 0.040 RESID 114 (S): CA 55.891 55.891 57.456 -1.565 RESID 114 (S): CB 61.376 61.376 63.461 -2.085 RESID 114 (S): H 7.561 7.561 8.359 -0.798 RESID 115 (C): N 124.537 124.537 127.788 -3.251 RESID 115 (C): HA 5.081 5.081 4.270 0.811 RESID 115 (C): CA 53.227 53.227 59.436 -6.209 RESID 115 (C): CB 41.064 41.064 25.030 16.034 RESID 115 (C): H 7.576 7.576 9.016 -1.440 RESID 116 (R): N 121.872 121.872 127.500 -5.628 RESID 116 (R): HA 4.495 4.495 4.611 -0.116 RESID 116 (R): CA 51.903 51.903 55.572 -3.669 RESID 116 (R): CB 28.608 28.608 32.581 -3.973 RESID 116 (R): H 7.869 7.869 7.914 -0.045 RESID 117 (T): N 119.541 119.541 116.750 2.791 RESID 117 (T): HA 4.311 4.311 4.619 -0.308 RESID 117 (T): CA 61.472 61.472 60.555 0.917 RESID 117 (T): CB 65.543 65.543 71.560 -6.017 RESID 117 (T): H 8.309 8.309 8.461 -0.152 RESID 118 (I): N 129.953 129.953 125.255 4.698 RESID 118 (I): HA 3.924 3.924 3.776 0.148 RESID 118 (I): CA 60.351 60.351 61.290 -0.939 RESID 118 (I): CB 34.735 34.735 36.169 -1.433 RESID 118 (I): H 8.949 8.949 8.610 0.339 RESID 119 (T): N 126.753 126.753 123.013 3.740 RESID 119 (T): HA 4.475 4.475 4.575 -0.100 RESID 119 (T): CA 58.200 58.200 60.682 -2.482 RESID 119 (T): CB 67.794 67.794 72.019 -4.225 RESID 119 (T): H 8.711 8.711 8.133 0.578 RESID 120 (R): N 126.298 126.298 124.409 1.889 RESID 120 (R): HA 4.293 4.293 4.470 -0.177 RESID 120 (R): CA 53.380 53.380 55.987 -2.607 RESID 120 (R): CB 26.640 26.640 29.970 -3.330 RESID 120 (R): H 8.549 8.549 8.445 0.104 RESID 121 (C): N 125.959 125.959 125.238 0.721 RESID 121 (C): HA 4.774 4.774 4.347 0.427 RESID 121 (C): CA 48.887 48.887 58.864 -9.977 RESID 121 (C): CB 33.669 33.669 28.063 5.606 RESID 121 (C): H 8.747 8.747 8.747 0.000 RESID 122 (K): N 119.892 119.892 122.642 -2.750 RESID 122 (K): HA 4.489 4.489 4.650 -0.161 RESID 122 (K): CA 52.781 52.781 54.563 -1.782 RESID 122 (K): CB 27.458 27.458 31.669 -4.211 RESID 122 (K): H 8.576 8.576 8.414 0.162 RESID 123 (P): HA 4.249 4.249 4.297 -0.048 RESID 123 (P): CA 63.009 63.009 64.939 -1.930 RESID 123 (P): CB 28.688 28.688 32.015 -3.327 RESID 124 (E): N 112.877 112.877 117.765 -4.888 RESID 124 (E): HA 4.222 4.222 4.183 0.039 RESID 124 (E): CA 54.020 54.020 56.892 -2.872 RESID 124 (E): CB 25.773 25.773 29.115 -3.342 RESID 124 (E): H 8.892 8.892 8.336 0.556 RESID 125 (D): N 120.983 120.983 119.727 1.256 RESID 125 (D): HA 4.514 4.514 4.639 -0.125 RESID 125 (D): CA 53.162 53.162 55.036 -1.874 RESID 125 (D): CB 37.075 37.075 41.779 -4.704 RESID 125 (D): H 7.675 7.675 7.398 0.277 RESID 126 (T): N 110.714 110.714 107.905 2.809 RESID 126 (T): HA 4.445 4.445 4.523 -0.078 RESID 126 (T): CA 57.795 57.795 62.260 -4.465 RESID 126 (T): CB 68.080 68.080 71.238 -3.158 RESID 126 (T): H 8.139 8.139 8.665 -0.526 RESID 127 (A): N 123.060 123.060 123.523 -0.463 RESID 127 (A): HA 4.969 4.969 4.572 0.397 RESID 127 (A): CA 47.826 47.826 50.064 -2.238 RESID 127 (A): CB 21.011 21.011 20.591 0.420 RESID 127 (A): H 8.408 8.408 7.554 0.854 RESID 128 (C): N 115.816 115.816 116.662 -0.846 RESID 128 (C): HA 5.405 5.405 4.673 0.732 RESID 128 (C): CA 49.138 49.138 59.017 -9.879 RESID 128 (C): CB 33.728 33.728 29.877 3.851 RESID 128 (C): H 8.764 8.764 8.562 0.202 RESID 129 (M): N 126.078 126.078 120.354 5.724 RESID 129 (M): HA 5.485 5.485 5.171 0.314 RESID 129 (M): CA 51.630 51.630 54.578 -2.949 RESID 129 (M): CB 35.308 35.308 37.520 -2.212 RESID 129 (M): H 9.366 9.366 8.911 0.455 RESID 130 (T): N 123.706 123.706 121.575 2.131 RESID 130 (T): HA 5.177 5.177 4.777 0.400 RESID 130 (T): CA 59.260 59.260 62.168 -2.908 RESID 130 (T): CB 68.549 68.549 70.026 -1.477 RESID 130 (T): H 8.903 8.903 9.146 -0.243 RESID 131 (T): N 123.644 123.644 124.315 -0.671 RESID 131 (T): HA 5.110 5.110 5.235 -0.125 RESID 131 (T): CA 58.370 58.370 62.777 -4.407 RESID 131 (T): CB 66.519 66.519 69.546 -3.027 RESID 131 (T): H 9.284 9.284 8.803 0.481 RESID 132 (L): N 128.424 128.424 122.222 6.202 RESID 132 (L): HA 4.749 4.749 5.089 -0.340 RESID 132 (L): CA 51.916 51.916 53.909 -1.993 RESID 132 (L): CB 40.734 40.734 45.574 -4.840 RESID 132 (L): H 9.132 9.132 8.448 0.684 RESID 133 (V): N 126.950 126.950 115.146 11.804 RESID 133 (V): HA 4.073 4.073 4.601 -0.528 RESID 133 (V): CA 60.262 60.262 61.634 -1.372 RESID 133 (V): CB 29.588 29.588 32.277 -2.689 RESID 133 (V): H 8.781 8.781 8.267 0.514 RESID 134 (T): N 115.286 115.286 116.537 -1.251 RESID 134 (T): HA 4.473 4.473 4.557 -0.084 RESID 134 (T): CA 58.340 58.340 60.244 -1.904 RESID 134 (T): CB 66.590 66.590 70.720 -4.130 RESID 134 (T): H 7.870 7.870 7.864 0.006 RESID 135 (V): N 121.196 121.196 119.574 1.622 RESID 135 (V): HA 4.291 4.291 3.814 0.477 RESID 135 (V): CA 58.549 58.549 63.612 -5.063 RESID 135 (V): CB 30.204 30.204 31.625 -1.421 RESID 135 (V): H 8.142 8.142 8.303 -0.161 RESID 136 (E): N 123.911 123.911 120.686 3.225 RESID 136 (E): HA 4.322 4.322 4.447 -0.125 RESID 136 (E): CA 53.456 53.456 55.833 -2.377 RESID 136 (E): CB 32.388 32.388 32.040 0.348 RESID 136 (E): H 8.424 8.424 7.843 0.581 RESID 137 (A): N 124.105 124.105 126.992 -2.887 RESID 137 (A): HA 4.288 4.288 4.627 -0.339 RESID 137 (A): CA 49.707 49.707 51.688 -1.982 RESID 137 (A): CB 16.293 16.293 19.404 -3.111 RESID 137 (A): H 8.292 8.292 8.217 0.075 RESID 138 (E): N 117.459 117.459 117.947 -0.488 RESID 138 (E): HA 4.262 4.262 4.524 -0.262 RESID 138 (E): CA 53.603 53.603 55.452 -1.849 RESID 138 (E): CB 26.856 26.856 30.616 -3.760 RESID 138 (E): H 8.137 8.137 8.005 0.132 RESID 139 (Y): N 119.908 119.908 123.695 -3.787 RESID 139 (Y): HA 4.796 4.796 4.745 0.051 RESID 139 (Y): CA 52.684 52.684 54.336 -1.652 RESID 139 (Y): CB 35.389 35.389 38.286 -2.897 RESID 139 (Y): H 7.916 7.916 8.615 -0.699 RESID 140 (P): HA 4.340 4.340 4.157 0.183 RESID 140 (P): CA 60.669 60.669 62.363 -1.694 RESID 140 (P): CB 28.512 28.512 32.147 -3.635 RESID 141 (F): N 117.257 117.257 117.778 -0.521 RESID 141 (F): HA 4.603 4.603 4.329 0.274 RESID 141 (F): CA 54.567 54.567 59.282 -4.715 RESID 141 (F): CB 35.676 35.676 38.824 -3.148 RESID 141 (F): H 7.755 7.755 7.956 -0.201 RESID 142 (N): N 118.560 118.560 116.616 1.944 RESID 142 (N): HA 4.655 4.655 4.876 -0.221 RESID 142 (N): CA 50.310 50.310 53.238 -2.928 RESID 142 (N): CB 35.355 35.355 39.509 -4.154 RESID 142 (N): H 8.101 8.101 8.012 0.088 RESID 143 (Q): N 119.234 119.234 121.908 -2.674 RESID 143 (Q): HA 4.379 4.379 4.519 -0.140 RESID 143 (Q): CA 52.922 52.922 56.527 -3.605 RESID 143 (Q): CB 26.499 26.499 29.155 -2.656 RESID 143 (Q): H 8.222 8.222 8.697 -0.475 RESID 144 (S): N 117.221 117.221 114.151 3.070 RESID 144 (S): HA 4.830 4.830 4.874 -0.044 RESID 144 (S): CA 53.218 53.218 56.952 -3.734 RESID 144 (S): CB 60.633 60.633 64.532 -3.899 RESID 144 (S): H 8.248 8.248 8.146 0.102 RESID 145 (P): HA 4.574 4.574 4.572 0.002 RESID 145 (P): CA 60.040 60.040 62.498 -2.458 RESID 145 (P): CB 29.313 29.313 32.194 -2.881 RESID 146 (V): N 120.628 120.628 120.618 0.010 RESID 146 (V): HA 4.304 4.304 4.095 0.209 RESID 146 (V): CA 58.340 58.340 62.019 -3.679 RESID 146 (V): CB 30.060 30.060 32.169 -2.109 RESID 146 (V): H 8.330 8.330 7.986 0.344 RESID 147 (V): N 116.972 116.972 124.289 -7.317 RESID 147 (V): HA 5.704 5.704 4.117 1.587 RESID 147 (V): H 9.040 9.040 8.346 0.694 RESID 148 (T): N 107.103 107.103 108.224 -1.121 RESID 148 (T): HA 4.906 4.906 4.462 0.444 RESID 148 (T): CA 58.020 58.020 61.708 -3.688 RESID 148 (T): CB 67.765 67.765 70.795 -3.030 RESID 148 (T): H 8.442 8.442 7.619 0.823 RESID 149 (R): N 120.370 120.370 121.976 -1.606 RESID 149 (R): HA 5.631 5.631 4.963 0.668 RESID 149 (R): CA 51.979 51.979 55.557 -3.578 RESID 149 (R): CB 33.261 33.261 32.505 0.756 RESID 149 (R): H 7.623 7.623 8.747 -1.124 RESID 150 (S): N 113.789 113.789 118.058 -4.269 RESID 150 (S): HA 4.790 4.790 4.808 -0.018 RESID 150 (S): CA 54.647 54.647 56.735 -2.088 RESID 150 (S): CB 63.412 63.412 66.367 -2.955 RESID 150 (S): H 8.709 8.709 7.983 0.726 RESID 151 (C): N 120.824 120.824 120.162 0.662 RESID 151 (C): HA 5.141 5.141 4.409 0.732 RESID 151 (C): CA 55.095 55.095 59.401 -4.306 RESID 151 (C): CB 42.021 42.021 27.206 14.815 RESID 151 (C): H 8.473 8.473 8.660 -0.187 RESID 152 (S): N 115.253 115.253 115.480 -0.227 RESID 152 (S): HA 4.834 4.834 4.693 0.141 RESID 152 (S): CA 54.771 54.771 56.989 -2.218 RESID 152 (S): CB 62.761 62.761 65.182 -2.421 RESID 152 (S): H 9.052 9.052 8.856 0.196 RESID 153 (S): N 120.787 120.787 116.039 4.748 RESID 153 (S): HA 4.930 4.930 4.931 -0.001 RESID 153 (S): CA 55.479 55.479 57.501 -2.022 RESID 153 (S): CB 61.137 61.137 63.316 -2.179 RESID 153 (S): H 8.783 8.783 8.861 -0.078 RESID 154 (S): N 117.808 117.808 115.239 2.569 RESID 154 (S): HA 4.555 4.555 4.615 -0.060 RESID 154 (S): CA 54.084 54.084 58.226 -4.142 RESID 154 (S): CB 60.141 60.141 63.184 -3.043 RESID 154 (S): H 8.300 8.300 7.660 0.640 RESID 155 (C): N 125.978 125.978 125.504 0.474 RESID 155 (C): HA 4.372 4.372 4.381 -0.009 RESID 155 (C): CA 55.638 55.638 59.637 -3.999 RESID 155 (C): CB 37.300 37.300 25.184 12.116 RESID 155 (C): H 8.668 8.668 8.972 -0.304 RESID 156 (V): N 129.527 129.527 127.505 2.022 RESID 156 (V): HA 4.165 4.165 4.230 -0.065 RESID 156 (V): CA 58.943 58.943 61.222 -2.279 RESID 156 (V): CB 30.381 30.381 36.275 -5.894 RESID 156 (V): H 8.239 8.239 8.002 0.237 RESID 157 (A): N 130.280 130.280 128.227 2.053 RESID 157 (A): HA 4.142 4.142 4.377 -0.235 RESID 157 (A): CA 49.047 49.047 52.110 -3.063 RESID 157 (A): CB 16.567 16.567 19.408 -2.841 RESID 157 (A): H 8.414 8.414 8.459 -0.045 RESID 158 (T): N 115.127 115.127 121.163 -6.036 RESID 158 (T): HA 4.214 4.214 4.320 -0.106 RESID 158 (T): CA 59.207 59.207 62.295 -3.088 RESID 158 (T): CB 66.814 66.814 68.290 -1.476 RESID 158 (T): H 8.219 8.219 8.512 -0.293 RESID 159 (D): N 125.274 125.274 124.502 0.772 RESID 159 (D): HA 4.858 4.858 5.039 -0.181 RESID 159 (D): CA 49.315 49.315 51.330 -2.014 RESID 159 (D): CB 38.260 38.260 42.536 -4.277 RESID 159 (D): H 8.548 8.548 7.774 0.774 RESID 160 (P): HA 4.380 4.380 4.488 -0.108 RESID 160 (P): CA 61.319 61.319 63.851 -2.532 RESID 160 (P): CB 29.002 29.002 32.295 -3.293 RESID 161 (D): N 116.981 116.981 118.515 -1.534 RESID 161 (D): HA 4.709 4.709 4.706 0.003 RESID 161 (D): CA 51.383 51.383 54.562 -3.179 RESID 161 (D): CB 37.609 37.609 41.860 -4.251 RESID 161 (D): H 8.402 8.402 7.794 0.608 RESID 162 (S): N 115.678 115.678 112.173 3.505 RESID 162 (S): HA 4.477 4.477 4.095 0.382 RESID 162 (S): CA 55.371 55.371 59.295 -3.924 RESID 162 (S): CB 60.763 60.763 62.726 -1.963 RESID 162 (S): H 7.865 7.865 8.874 -1.009 RESID 163 (I): N 122.425 122.425 118.971 3.454 RESID 163 (I): HA 4.190 4.190 4.092 0.098 RESID 163 (I): CA 58.539 58.539 62.402 -3.863 RESID 163 (I): CB 35.563 35.563 38.252 -2.689 RESID 163 (I): H 8.098 8.098 8.340 -0.242 RESID 164 (G): N 112.830 112.830 106.276 6.554 RESID 164 (G): CA 42.342 42.342 44.718 -2.376 RESID 164 (G): H 8.564 8.564 8.188 0.376 RESID 165 (A): N 123.606 123.606 122.504 1.102 RESID 165 (A): HA 4.318 4.318 4.142 0.176 RESID 165 (A): CA 49.188 49.188 52.504 -3.316 RESID 165 (A): CB 16.158 16.158 17.534 -1.376 RESID 165 (A): H 7.901 7.901 8.078 -0.177 RESID 166 (A): N 122.736 122.736 119.799 2.937 RESID 166 (A): HA 4.232 4.232 4.094 0.138 RESID 166 (A): CA 49.778 49.778 52.585 -2.807 RESID 166 (A): CB 16.171 16.171 19.308 -3.137 RESID 166 (A): H 8.243 8.243 7.949 0.294 RESID 167 (H): N 114.237 114.237 117.607 -3.370 RESID 167 (H): HA 4.987 4.987 4.673 0.314 RESID 167 (H): CA 51.148 51.148 54.472 -3.324 RESID 167 (H): CB 27.221 27.221 28.885 -1.664 RESID 167 (H): H 7.931 7.931 7.687 0.244 RESID 168 (L): N 123.034 123.034 126.322 -3.288 RESID 168 (L): HA 4.480 4.480 4.315 0.165 RESID 168 (L): CA 52.044 52.044 54.082 -2.038 RESID 168 (L): CB 40.719 40.719 40.504 0.215 RESID 168 (L): H 8.371 8.371 7.996 0.375 RESID 169 (I): N 121.493 121.493 125.197 -3.704 RESID 169 (I): HA 4.907 4.907 4.118 0.789 RESID 169 (I): CA 56.856 56.856 60.984 -4.128 RESID 169 (I): CB 37.464 37.464 36.684 0.780 RESID 169 (I): H 8.097 8.097 7.754 0.343 RESID 170 (F): N 125.500 125.500 127.439 -1.939 RESID 170 (F): HA 4.930 4.930 4.743 0.187 RESID 170 (F): CA 52.803 52.803 58.294 -5.491 RESID 170 (F): CB 38.773 38.773 41.968 -3.195 RESID 170 (F): H 9.246 9.246 8.115 1.131 RESID 171 (C): N 118.630 118.630 115.853 2.777 RESID 171 (C): HA 5.361 5.361 5.502 -0.141 RESID 171 (C): CA 49.869 49.869 56.137 -6.268 RESID 171 (C): CB 42.371 42.371 30.140 12.232 RESID 171 (C): H 8.577 8.577 8.382 0.195 RESID 172 (C): N 118.255 118.255 115.899 2.356 RESID 172 (C): HA 4.459 4.459 4.752 -0.293 RESID 172 (C): CA 51.892 51.892 57.509 -5.617 RESID 172 (C): CB 41.131 41.131 29.550 11.581 RESID 172 (C): H 8.679 8.679 8.544 0.135 RESID 173 (F): N 119.428 119.428 118.651 0.777 RESID 173 (F): HA 5.148 5.148 4.861 0.287 RESID 173 (F): CA 55.243 55.243 57.701 -2.458 RESID 173 (F): CB 37.440 37.440 39.896 -2.456 RESID 173 (F): H 8.810 8.810 8.629 0.181 RESID 174 (R): N 119.247 119.247 121.115 -1.868 RESID 174 (R): HA 4.774 4.774 4.624 0.150 RESID 174 (R): CA 51.136 51.136 54.803 -3.667 RESID 174 (R): CB 31.229 31.229 33.198 -1.969 RESID 174 (R): H 7.450 7.450 7.804 -0.354 RESID 175 (D): N 119.844 119.844 123.570 -3.726 RESID 175 (D): HA 4.846 4.846 4.856 -0.010 RESID 175 (D): CA 52.514 52.514 55.236 -2.722 RESID 175 (D): CB 38.535 38.535 40.409 -1.874 RESID 175 (D): H 8.290 8.290 8.640 -0.350 RESID 176 (L): N 114.448 114.448 118.815 -4.367 RESID 176 (L): HA 3.344 3.344 3.846 -0.502 RESID 176 (L): CA 52.139 52.139 55.278 -3.139 RESID 176 (L): CB 33.886 33.886 39.010 -5.124 RESID 176 (L): H 9.298 9.298 8.834 0.464 RESID 177 (C): N 112.101 112.101 115.360 -3.259 RESID 177 (C): HA 4.547 4.547 4.222 0.325 RESID 177 (C): CA 53.532 53.532 60.068 -6.536 RESID 177 (C): CB 41.582 41.582 27.203 14.379 RESID 177 (C): H 7.834 7.834 7.957 -0.123 RESID 178 (N): N 122.157 122.157 118.421 3.736 RESID 178 (N): HA 4.778 4.778 4.802 -0.024 RESID 178 (N): CA 49.564 49.564 52.346 -2.782 RESID 178 (N): CB 33.138 33.138 40.276 -7.138 RESID 178 (N): H 9.014 9.014 7.959 1.055 RESID 179 (S): N 109.444 109.444 116.789 -7.345 RESID 179 (S): HA 3.945 3.945 3.796 0.149 RESID 179 (S): CA 55.092 55.092 58.952 -3.860 RESID 179 (S): CB 59.118 59.118 63.621 -4.503 RESID 179 (S): H 7.482 7.482 8.441 -0.959 RESID 180 (E): N 120.035 120.035 121.444 -1.409 RESID 180 (E): HA 4.359 4.359 4.258 0.101 RESID 180 (E): CA 52.226 52.226 56.263 -4.037 RESID 180 (E): CB 28.439 28.439 30.236 -1.797 RESID 180 (E): H 7.936 7.936 7.980 -0.044 N HA C CA CB H RESID 102 (K): -5.369 0.196 ----- -3.848 -3.373 -0.377 RESID 103 (C): -3.081 0.169 ----- -9.154 7.885 -0.031 RESID 104 (Y): -1.614 0.141 ----- -3.300 -2.907 -0.651 RESID 105 (T): -6.354 -0.165 ----- -2.772 -0.708 0.869 RESID 106 (C): -15.089 0.042 ----- -2.356 13.323 0.020 RESID 107 (K): 0.557 0.155 ----- -3.658 -2.111 0.055 RESID 108 (E): 0.790 0.038 ----- -3.591 -5.805 -0.451 RESID 109 (P): ----- 0.112 ----- -3.546 -3.343 ----- RESID 110 (M): -2.435 0.130 ----- -3.261 0.141 0.621 RESID 111 (T): -7.978 0.244 ----- -5.173 ----- -0.403 RESID 112 (S): 0.541 -0.714 ----- -0.181 -4.547 0.807 RESID 113 (A): -6.586 -0.371 ----- ----- ----- 0.717 RESID 114 (S): -4.211 0.040 ----- -1.565 -2.085 -0.798 RESID 115 (C): -3.251 0.811 ----- -6.209 16.034 -1.440 RESID 116 (R): -5.628 -0.116 ----- -3.669 -3.973 -0.045 RESID 117 (T): 2.791 -0.308 ----- 0.917 -6.017 -0.152 RESID 118 (I): 4.698 0.148 ----- -0.939 -1.433 0.339 RESID 119 (T): 3.740 -0.100 ----- -2.482 -4.225 0.578 RESID 120 (R): 1.889 -0.177 ----- -2.607 -3.330 0.104 RESID 121 (C): 0.721 0.427 ----- -9.977 5.606 0.000 RESID 122 (K): -2.750 -0.161 ----- -1.782 -4.211 0.162 RESID 123 (P): ----- -0.048 ----- -1.930 -3.327 ----- RESID 124 (E): -4.888 0.039 ----- -2.872 -3.342 0.556 RESID 125 (D): 1.256 -0.125 ----- -1.874 -4.704 0.277 RESID 126 (T): 2.809 -0.078 ----- -4.465 -3.158 -0.526 RESID 127 (A): -0.463 0.397 ----- -2.238 0.420 0.854 RESID 128 (C): -0.846 0.732 ----- -9.879 3.851 0.202 RESID 129 (M): 5.724 0.314 ----- -2.949 -2.212 0.455 RESID 130 (T): 2.131 0.400 ----- -2.908 -1.477 -0.243 RESID 131 (T): -0.671 -0.125 ----- -4.407 -3.027 0.481 RESID 132 (L): 6.202 -0.340 ----- -1.993 -4.840 0.684 RESID 133 (V): 11.804 -0.528 ----- -1.372 -2.689 0.514 RESID 134 (T): -1.251 -0.084 ----- -1.904 -4.130 0.006 RESID 135 (V): 1.622 0.477 ----- -5.063 -1.421 -0.161 RESID 136 (E): 3.225 -0.125 ----- -2.377 0.348 0.581 RESID 137 (A): -2.887 -0.339 ----- -1.982 -3.111 0.075 RESID 138 (E): -0.488 -0.262 ----- -1.849 -3.760 0.132 RESID 139 (Y): -3.787 0.051 ----- -1.652 -2.897 -0.699 RESID 140 (P): ----- 0.183 ----- -1.694 -3.635 ----- RESID 141 (F): -0.521 0.274 ----- -4.715 -3.148 -0.201 RESID 142 (N): 1.944 -0.221 ----- -2.928 -4.154 0.088 RESID 143 (Q): -2.674 -0.140 ----- -3.605 -2.656 -0.475 RESID 144 (S): 3.070 -0.044 ----- -3.734 -3.899 0.102 RESID 145 (P): ----- 0.002 ----- -2.458 -2.881 ----- RESID 146 (V): 0.010 0.209 ----- -3.679 -2.109 0.344 RESID 147 (V): -7.317 1.587 ----- ----- ----- 0.694 RESID 148 (T): -1.121 0.444 ----- -3.688 -3.030 0.823 RESID 149 (R): -1.606 0.668 ----- -3.578 0.756 -1.124 RESID 150 (S): -4.269 -0.018 ----- -2.088 -2.955 0.726 RESID 151 (C): 0.662 0.732 ----- -4.306 14.815 -0.187 RESID 152 (S): -0.227 0.141 ----- -2.218 -2.421 0.196 RESID 153 (S): 4.748 -0.001 ----- -2.022 -2.179 -0.078 RESID 154 (S): 2.569 -0.060 ----- -4.142 -3.043 0.640 RESID 155 (C): 0.474 -0.009 ----- -3.999 12.116 -0.304 RESID 156 (V): 2.022 -0.065 ----- -2.279 -5.894 0.237 RESID 157 (A): 2.053 -0.235 ----- -3.063 -2.841 -0.045 RESID 158 (T): -6.036 -0.106 ----- -3.088 -1.476 -0.293 RESID 159 (D): 0.772 -0.181 ----- -2.014 -4.277 0.774 RESID 160 (P): ----- -0.108 ----- -2.532 -3.293 ----- RESID 161 (D): -1.534 0.003 ----- -3.179 -4.251 0.608 RESID 162 (S): 3.505 0.382 ----- -3.924 -1.963 -1.009 RESID 163 (I): 3.454 0.098 ----- -3.863 -2.689 -0.242 RESID 164 (G): 6.554 ----- ----- -2.376 ----- 0.376 RESID 165 (A): 1.102 0.176 ----- -3.316 -1.376 -0.177 RESID 166 (A): 2.937 0.138 ----- -2.807 -3.137 0.294 RESID 167 (H): -3.370 0.314 ----- -3.324 -1.664 0.244 RESID 168 (L): -3.288 0.165 ----- -2.038 0.215 0.375 RESID 169 (I): -3.704 0.789 ----- -4.128 0.780 0.343 RESID 170 (F): -1.939 0.187 ----- -5.491 -3.195 1.131 RESID 171 (C): 2.777 -0.141 ----- -6.268 12.232 0.195 RESID 172 (C): 2.356 -0.293 ----- -5.617 11.581 0.135 RESID 173 (F): 0.777 0.287 ----- -2.458 -2.456 0.181 RESID 174 (R): -1.868 0.150 ----- -3.667 -1.969 -0.354 RESID 175 (D): -3.726 -0.010 ----- -2.722 -1.874 -0.350 RESID 176 (L): -4.367 -0.502 ----- -3.139 -5.124 0.464 RESID 177 (C): -3.259 0.325 ----- -6.536 14.379 -0.123 RESID 178 (N): 3.736 -0.024 ----- -2.782 -7.138 1.055 RESID 179 (S): -7.345 0.149 ----- -3.860 -4.503 -0.959 RESID 180 (E): -1.409 0.101 ----- -4.037 -1.797 -0.044 DATA CS_STAT_INFO N RMS: 4.099 ppm Count: 75 Average Difference: 0.528 +/- 4.092 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 81 Average Difference: -0.076 +/- 0.334 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: 3.801 ppm Count: 78 Average Difference: 3.346 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 5.262 ppm Count: 76 Average Difference: 0.987 +/- 5.203 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 75 Average Difference: -0.096 +/- 0.518 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.210 3.652 RESID 101 (L): HA 4.634 4.634 4.613 0.021 RESID 101 (L): CA 51.876 51.876 54.708 -2.832 RESID 101 (L): CB 42.021 42.021 42.379 -0.358 RESID 101 (L): H 8.754 8.754 8.594 0.160 RESID 102 (K): N 121.006 121.006 126.156 -5.150 RESID 102 (K): HA 5.261 5.261 5.096 0.165 RESID 102 (K): CA 51.592 51.592 55.371 -3.779 RESID 102 (K): CB 32.019 32.019 35.602 -3.583 RESID 102 (K): H 7.879 7.879 8.171 -0.292 RESID 103 (C): N 117.708 117.708 121.090 -3.382 RESID 103 (C): HA 4.946 4.946 4.763 0.183 RESID 103 (C): CA 48.998 48.998 58.164 -9.166 RESID 103 (C): CB 38.912 38.912 30.826 8.086 RESID 103 (C): H 8.427 8.427 8.555 -0.128 RESID 104 (Y): N 121.098 121.098 122.779 -1.681 RESID 104 (Y): HA 5.136 5.136 4.606 0.530 RESID 104 (Y): CA 55.542 55.542 58.127 -2.585 RESID 104 (Y): CB 34.783 34.783 36.685 -1.903 RESID 104 (Y): H 8.442 8.442 9.174 -0.732 RESID 105 (T): N 110.634 110.634 113.231 -2.597 RESID 105 (T): HA 4.624 4.624 4.996 -0.372 RESID 105 (T): CA 57.375 57.375 60.309 -2.934 RESID 105 (T): CB 70.082 70.082 70.345 -0.263 RESID 105 (T): H 9.312 9.312 7.899 1.413 RESID 106 (C): N 109.134 109.134 124.112 -14.978 RESID 106 (C): HA 4.842 4.842 4.693 0.149 RESID 106 (C): CA 54.234 54.234 56.674 -2.440 RESID 106 (C): CB 43.098 43.098 29.397 13.701 RESID 106 (C): H 8.260 8.260 8.381 -0.121 RESID 107 (K): N 120.821 120.821 121.192 -0.371 RESID 107 (K): HA 4.368 4.368 4.332 0.036 RESID 107 (K): CA 54.209 54.209 57.190 -2.981 RESID 107 (K): CB 30.567 30.567 32.701 -2.134 RESID 107 (K): H 8.624 8.624 8.763 -0.139 RESID 108 (E): N 118.533 118.533 119.399 -0.866 RESID 108 (E): HA 4.728 4.728 4.611 0.117 RESID 108 (E): CA 49.712 49.712 54.123 -4.410 RESID 108 (E): CB 27.002 27.002 31.360 -4.358 RESID 108 (E): H 7.627 7.627 7.726 -0.099 RESID 109 (P): HA 4.557 4.557 4.402 0.155 RESID 109 (P): CA 59.633 59.633 63.263 -3.630 RESID 109 (P): CB 28.572 28.572 31.551 -2.979 RESID 110 (M): N 122.942 122.942 124.433 -1.491 RESID 110 (M): HA 4.827 4.827 4.767 0.060 RESID 110 (M): CA 51.502 51.502 54.314 -2.812 RESID 110 (M): CB 34.636 34.636 36.533 -1.897 RESID 110 (M): H 9.017 9.017 7.627 1.390 RESID 111 (T): N 110.441 110.441 112.708 -2.267 RESID 111 (T): HA 4.534 4.534 4.388 0.146 RESID 111 (T): CA 59.025 59.025 63.769 -4.744 RESID 111 (T): H 8.282 8.282 8.325 -0.043 RESID 112 (S): N 115.495 115.495 117.476 -1.981 RESID 112 (S): HA 3.890 3.890 4.136 -0.246 RESID 112 (S): CA 57.930 57.930 59.535 -1.605 RESID 112 (S): CB 59.493 59.493 62.852 -3.359 RESID 112 (S): H 8.739 8.739 8.064 0.675 RESID 113 (A): N 119.080 119.080 124.545 -5.465 RESID 113 (A): HA 4.015 4.015 4.332 -0.317 RESID 113 (A): H 8.374 8.374 7.827 0.547 RESID 114 (S): N 110.843 110.843 117.583 -6.740 RESID 114 (S): HA 4.515 4.515 4.251 0.264 RESID 114 (S): CA 55.891 55.891 58.931 -3.041 RESID 114 (S): CB 61.376 61.376 63.239 -1.863 RESID 114 (S): H 7.561 7.561 8.444 -0.883 RESID 115 (C): N 124.537 124.537 127.555 -3.018 RESID 115 (C): HA 5.081 5.081 4.256 0.825 RESID 115 (C): CA 53.227 53.227 59.197 -5.970 RESID 115 (C): CB 41.064 41.064 24.981 16.083 RESID 115 (C): H 7.576 7.576 8.819 -1.243 RESID 116 (R): N 121.872 121.872 127.828 -5.956 RESID 116 (R): HA 4.495 4.495 4.544 -0.049 RESID 116 (R): CA 51.903 51.903 55.719 -3.816 RESID 116 (R): CB 28.608 28.608 32.515 -3.907 RESID 116 (R): H 7.869 7.869 7.911 -0.042 RESID 117 (T): N 119.541 119.541 117.784 1.757 RESID 117 (T): HA 4.311 4.311 4.634 -0.323 RESID 117 (T): CA 61.472 61.472 61.688 -0.216 RESID 117 (T): CB 65.543 65.543 71.498 -5.955 RESID 117 (T): H 8.309 8.309 8.428 -0.119 RESID 118 (I): N 129.953 129.953 126.371 3.582 RESID 118 (I): HA 3.924 3.924 3.761 0.163 RESID 118 (I): CA 60.351 60.351 62.081 -1.730 RESID 118 (I): CB 34.735 34.735 37.518 -2.783 RESID 118 (I): H 8.949 8.949 8.592 0.357 RESID 119 (T): N 126.753 126.753 123.266 3.487 RESID 119 (T): HA 4.475 4.475 4.614 -0.139 RESID 119 (T): CA 58.200 58.200 60.447 -2.247 RESID 119 (T): CB 67.794 67.794 71.881 -4.087 RESID 119 (T): H 8.711 8.711 8.225 0.486 RESID 120 (R): N 126.298 126.298 124.209 2.089 RESID 120 (R): HA 4.293 4.293 4.470 -0.177 RESID 120 (R): CA 53.380 53.380 55.956 -2.576 RESID 120 (R): CB 26.640 26.640 29.916 -3.276 RESID 120 (R): H 8.549 8.549 8.441 0.108 RESID 121 (C): N 125.959 125.959 125.278 0.681 RESID 121 (C): HA 4.774 4.774 4.342 0.432 RESID 121 (C): CA 48.887 48.887 58.984 -10.097 RESID 121 (C): CB 33.669 33.669 28.041 5.628 RESID 121 (C): H 8.747 8.747 8.700 0.047 RESID 122 (K): N 119.892 119.892 122.518 -2.626 RESID 122 (K): HA 4.489 4.489 4.554 -0.065 RESID 122 (K): CA 52.781 52.781 54.535 -1.754 RESID 122 (K): CB 27.458 27.458 31.945 -4.487 RESID 122 (K): H 8.576 8.576 8.455 0.121 RESID 123 (P): HA 4.249 4.249 4.346 -0.097 RESID 123 (P): CA 63.009 63.009 64.691 -1.682 RESID 123 (P): CB 28.688 28.688 32.083 -3.395 RESID 124 (E): N 112.877 112.877 118.154 -5.277 RESID 124 (E): HA 4.222 4.222 4.350 -0.128 RESID 124 (E): CA 54.020 54.020 56.825 -2.805 RESID 124 (E): CB 25.773 25.773 29.064 -3.292 RESID 124 (E): H 8.892 8.892 8.572 0.320 RESID 125 (D): N 120.983 120.983 118.963 2.020 RESID 125 (D): HA 4.514 4.514 4.747 -0.233 RESID 125 (D): CA 53.162 53.162 54.739 -1.577 RESID 125 (D): CB 37.075 37.075 41.685 -4.610 RESID 125 (D): H 7.675 7.675 7.524 0.151 RESID 126 (T): N 110.714 110.714 109.475 1.239 RESID 126 (T): HA 4.445 4.445 4.465 -0.020 RESID 126 (T): CA 57.795 57.795 62.522 -4.726 RESID 126 (T): CB 68.080 68.080 71.388 -3.308 RESID 126 (T): H 8.139 8.139 8.688 -0.549 RESID 127 (A): N 123.060 123.060 123.844 -0.784 RESID 127 (A): HA 4.969 4.969 4.710 0.259 RESID 127 (A): CA 47.826 47.826 50.268 -2.442 RESID 127 (A): CB 21.011 21.011 21.126 -0.115 RESID 127 (A): H 8.408 8.408 7.755 0.653 RESID 128 (C): N 115.816 115.816 116.511 -0.695 RESID 128 (C): HA 5.405 5.405 4.707 0.698 RESID 128 (C): CA 49.138 49.138 58.931 -9.793 RESID 128 (C): CB 33.728 33.728 30.479 3.249 RESID 128 (C): H 8.764 8.764 8.634 0.130 RESID 129 (M): N 126.078 126.078 119.461 6.617 RESID 129 (M): HA 5.485 5.485 4.757 0.728 RESID 129 (M): CA 51.630 51.630 55.029 -3.399 RESID 129 (M): CB 35.308 35.308 37.182 -1.874 RESID 129 (M): H 9.366 9.366 8.838 0.528 RESID 130 (T): N 123.706 123.706 119.035 4.671 RESID 130 (T): HA 5.177 5.177 4.715 0.462 RESID 130 (T): CA 59.260 59.260 61.597 -2.337 RESID 130 (T): CB 68.549 68.549 71.848 -3.299 RESID 130 (T): H 8.903 8.903 7.769 1.134 RESID 131 (T): N 123.644 123.644 123.232 0.412 RESID 131 (T): HA 5.110 5.110 5.007 0.103 RESID 131 (T): CA 58.370 58.370 61.977 -3.607 RESID 131 (T): CB 66.519 66.519 69.095 -2.576 RESID 131 (T): H 9.284 9.284 8.571 0.713 RESID 132 (L): N 128.424 128.424 128.603 -0.179 RESID 132 (L): HA 4.749 4.749 4.772 -0.023 RESID 132 (L): CA 51.916 51.916 53.857 -1.941 RESID 132 (L): CB 40.734 40.734 44.717 -3.983 RESID 132 (L): H 9.132 9.132 8.597 0.535 RESID 133 (V): N 126.950 126.950 124.078 2.872 RESID 133 (V): HA 4.073 4.073 4.416 -0.343 RESID 133 (V): CA 60.262 60.262 62.311 -2.049 RESID 133 (V): CB 29.588 29.588 33.020 -3.432 RESID 133 (V): H 8.781 8.781 8.320 0.461 RESID 134 (T): N 115.286 115.286 124.296 -9.010 RESID 134 (T): HA 4.473 4.473 4.600 -0.127 RESID 134 (T): CA 58.340 58.340 62.026 -3.686 RESID 134 (T): CB 66.590 66.590 68.523 -1.933 RESID 134 (T): H 7.870 7.870 8.285 -0.415 RESID 135 (V): N 121.196 121.196 122.525 -1.329 RESID 135 (V): HA 4.291 4.291 4.548 -0.257 RESID 135 (V): CA 58.549 58.549 59.881 -1.332 RESID 135 (V): CB 30.204 30.204 34.156 -3.952 RESID 135 (V): H 8.142 8.142 8.204 -0.062 RESID 136 (E): N 123.911 123.911 120.465 3.446 RESID 136 (E): HA 4.322 4.322 4.602 -0.280 RESID 136 (E): CA 53.456 53.456 55.950 -2.494 RESID 136 (E): CB 32.388 32.388 30.487 1.901 RESID 136 (E): H 8.424 8.424 8.421 0.003 RESID 137 (A): N 124.105 124.105 125.275 -1.170 RESID 137 (A): HA 4.288 4.288 4.322 -0.034 RESID 137 (A): CA 49.707 49.707 51.810 -2.103 RESID 137 (A): CB 16.293 16.293 19.752 -3.459 RESID 137 (A): H 8.292 8.292 8.069 0.223 RESID 138 (E): N 117.459 117.459 122.454 -4.995 RESID 138 (E): HA 4.262 4.262 4.102 0.160 RESID 138 (E): CA 53.603 53.603 57.301 -3.698 RESID 138 (E): CB 26.856 26.856 29.852 -2.996 RESID 138 (E): H 8.137 8.137 8.749 -0.612 RESID 139 (Y): N 119.908 119.908 119.886 0.022 RESID 139 (Y): HA 4.796 4.796 4.817 -0.021 RESID 139 (Y): CA 52.684 52.684 54.223 -1.539 RESID 139 (Y): CB 35.389 35.389 38.162 -2.773 RESID 139 (Y): H 7.916 7.916 7.727 0.189 RESID 140 (P): HA 4.340 4.340 4.459 -0.119 RESID 140 (P): CA 60.669 60.669 64.240 -3.571 RESID 140 (P): CB 28.512 28.512 31.712 -3.200 RESID 141 (F): N 117.257 117.257 116.840 0.417 RESID 141 (F): HA 4.603 4.603 4.596 0.007 RESID 141 (F): CA 54.567 54.567 59.224 -4.657 RESID 141 (F): CB 35.676 35.676 38.424 -2.748 RESID 141 (F): H 7.755 7.755 7.870 -0.115 RESID 142 (N): N 118.560 118.560 116.449 2.111 RESID 142 (N): HA 4.655 4.655 4.820 -0.165 RESID 142 (N): CA 50.310 50.310 54.022 -3.712 RESID 142 (N): CB 35.355 35.355 40.129 -4.774 RESID 142 (N): H 8.101 8.101 7.780 0.321 RESID 143 (Q): N 119.234 119.234 117.512 1.722 RESID 143 (Q): HA 4.379 4.379 4.684 -0.305 RESID 143 (Q): CA 52.922 52.922 54.671 -1.749 RESID 143 (Q): CB 26.499 26.499 32.947 -6.448 RESID 143 (Q): H 8.222 8.222 7.955 0.267 RESID 144 (S): N 117.221 117.221 114.841 2.380 RESID 144 (S): HA 4.830 4.830 4.611 0.219 RESID 144 (S): CA 53.218 53.218 56.937 -3.719 RESID 144 (S): CB 60.633 60.633 63.132 -2.499 RESID 144 (S): H 8.248 8.248 8.353 -0.105 RESID 145 (P): HA 4.574 4.574 4.663 -0.089 RESID 145 (P): CA 60.040 60.040 63.116 -3.076 RESID 145 (P): CB 29.313 29.313 32.643 -3.330 RESID 146 (V): N 120.628 120.628 117.051 3.577 RESID 146 (V): HA 4.304 4.304 4.492 -0.188 RESID 146 (V): CA 58.340 58.340 59.204 -0.864 RESID 146 (V): CB 30.060 30.060 34.223 -4.163 RESID 146 (V): H 8.330 8.330 7.866 0.464 RESID 147 (V): N 116.972 116.972 116.157 0.815 RESID 147 (V): HA 5.704 5.704 4.937 0.767 RESID 147 (V): H 9.040 9.040 8.051 0.989 RESID 148 (T): N 107.103 107.103 111.504 -4.401 RESID 148 (T): HA 4.906 4.906 4.660 0.246 RESID 148 (T): CA 58.020 58.020 61.357 -3.337 RESID 148 (T): CB 67.765 67.765 70.722 -2.958 RESID 148 (T): H 8.442 8.442 8.083 0.359 RESID 149 (R): N 120.370 120.370 128.331 -7.961 RESID 149 (R): HA 5.631 5.631 4.924 0.707 RESID 149 (R): CA 51.979 51.979 55.278 -3.299 RESID 149 (R): CB 33.261 33.261 31.642 1.619 RESID 149 (R): H 7.623 7.623 8.728 -1.105 RESID 150 (S): N 113.789 113.789 118.905 -5.116 RESID 150 (S): HA 4.790 4.790 4.817 -0.027 RESID 150 (S): CA 54.647 54.647 56.132 -1.485 RESID 150 (S): CB 63.412 63.412 66.487 -3.075 RESID 150 (S): H 8.709 8.709 7.970 0.739 RESID 151 (C): N 120.824 120.824 120.757 0.067 RESID 151 (C): HA 5.141 5.141 4.424 0.717 RESID 151 (C): CA 55.095 55.095 59.376 -4.281 RESID 151 (C): CB 42.021 42.021 28.381 13.640 RESID 151 (C): H 8.473 8.473 8.697 -0.224 RESID 152 (S): N 115.253 115.253 115.058 0.195 RESID 152 (S): HA 4.834 4.834 4.774 0.060 RESID 152 (S): CA 54.771 54.771 56.794 -2.023 RESID 152 (S): CB 62.761 62.761 64.356 -1.595 RESID 152 (S): H 9.052 9.052 8.872 0.180 RESID 153 (S): N 120.787 120.787 116.167 4.620 RESID 153 (S): HA 4.930 4.930 4.916 0.014 RESID 153 (S): CA 55.479 55.479 57.538 -2.059 RESID 153 (S): CB 61.137 61.137 64.268 -3.131 RESID 153 (S): H 8.783 8.783 8.854 -0.071 RESID 154 (S): N 117.808 117.808 116.559 1.249 RESID 154 (S): HA 4.555 4.555 4.700 -0.145 RESID 154 (S): CA 54.084 54.084 58.074 -3.990 RESID 154 (S): CB 60.141 60.141 64.146 -4.005 RESID 154 (S): H 8.300 8.300 7.640 0.660 RESID 155 (C): N 125.978 125.978 125.948 0.030 RESID 155 (C): HA 4.372 4.372 4.361 0.011 RESID 155 (C): CA 55.638 55.638 59.618 -3.980 RESID 155 (C): CB 37.300 37.300 24.905 12.395 RESID 155 (C): H 8.668 8.668 8.823 -0.155 RESID 156 (V): N 129.527 129.527 125.854 3.673 RESID 156 (V): HA 4.165 4.165 4.404 -0.239 RESID 156 (V): CA 58.943 58.943 60.194 -1.250 RESID 156 (V): CB 30.381 30.381 33.883 -3.502 RESID 156 (V): H 8.239 8.239 7.921 0.318 RESID 157 (A): N 130.280 130.280 128.717 1.563 RESID 157 (A): HA 4.142 4.142 4.391 -0.249 RESID 157 (A): CA 49.047 49.047 52.314 -3.267 RESID 157 (A): CB 16.567 16.567 19.251 -2.684 RESID 157 (A): H 8.414 8.414 8.076 0.338 RESID 158 (T): N 115.127 115.127 115.340 -0.213 RESID 158 (T): HA 4.214 4.214 4.308 -0.094 RESID 158 (T): CA 59.207 59.207 61.251 -2.044 RESID 158 (T): CB 66.814 66.814 68.354 -1.540 RESID 158 (T): H 8.219 8.219 8.260 -0.041 RESID 159 (D): N 125.274 125.274 127.034 -1.760 RESID 159 (D): HA 4.858 4.858 4.927 -0.069 RESID 159 (D): CA 49.315 49.315 52.477 -3.162 RESID 159 (D): CB 38.260 38.260 42.277 -4.017 RESID 159 (D): H 8.548 8.548 7.908 0.640 RESID 160 (P): HA 4.380 4.380 4.399 -0.019 RESID 160 (P): CA 61.319 61.319 63.731 -2.412 RESID 160 (P): CB 29.002 29.002 32.207 -3.205 RESID 161 (D): N 116.981 116.981 119.110 -2.129 RESID 161 (D): HA 4.709 4.709 4.572 0.137 RESID 161 (D): CA 51.383 51.383 54.243 -2.860 RESID 161 (D): CB 37.609 37.609 40.627 -3.018 RESID 161 (D): H 8.402 8.402 8.490 -0.088 RESID 162 (S): N 115.678 115.678 111.819 3.859 RESID 162 (S): HA 4.477 4.477 4.403 0.074 RESID 162 (S): CA 55.371 55.371 58.580 -3.209 RESID 162 (S): CB 60.763 60.763 62.526 -1.764 RESID 162 (S): H 7.865 7.865 8.184 -0.319 RESID 163 (I): N 122.425 122.425 118.861 3.564 RESID 163 (I): HA 4.190 4.190 3.957 0.233 RESID 163 (I): CA 58.539 58.539 63.085 -4.546 RESID 163 (I): CB 35.563 35.563 38.068 -2.505 RESID 163 (I): H 8.098 8.098 7.924 0.174 RESID 164 (G): N 112.830 112.830 108.198 4.632 RESID 164 (G): CA 42.342 42.342 45.031 -2.688 RESID 164 (G): H 8.564 8.564 7.893 0.671 RESID 165 (A): N 123.606 123.606 122.463 1.143 RESID 165 (A): HA 4.318 4.318 4.046 0.272 RESID 165 (A): CA 49.188 49.188 52.144 -2.955 RESID 165 (A): CB 16.158 16.158 17.858 -1.700 RESID 165 (A): H 7.901 7.901 8.121 -0.220 RESID 166 (A): N 122.736 122.736 119.040 3.696 RESID 166 (A): HA 4.232 4.232 4.052 0.180 RESID 166 (A): CA 49.778 49.778 53.001 -3.223 RESID 166 (A): CB 16.171 16.171 19.228 -3.057 RESID 166 (A): H 8.243 8.243 7.603 0.640 RESID 167 (H): N 114.237 114.237 117.010 -2.773 RESID 167 (H): HA 4.987 4.987 4.661 0.326 RESID 167 (H): CA 51.148 51.148 54.433 -3.285 RESID 167 (H): CB 27.221 27.221 29.662 -2.441 RESID 167 (H): H 7.931 7.931 7.579 0.352 RESID 168 (L): N 123.034 123.034 126.661 -3.627 RESID 168 (L): HA 4.480 4.480 4.423 0.057 RESID 168 (L): CA 52.044 52.044 54.580 -2.536 RESID 168 (L): CB 40.719 40.719 40.826 -0.107 RESID 168 (L): H 8.371 8.371 8.227 0.144 RESID 169 (I): N 121.493 121.493 125.666 -4.173 RESID 169 (I): HA 4.907 4.907 4.698 0.209 RESID 169 (I): CA 56.856 56.856 61.077 -4.221 RESID 169 (I): CB 37.464 37.464 37.732 -0.268 RESID 169 (I): H 8.097 8.097 8.109 -0.012 RESID 170 (F): N 125.500 125.500 129.231 -3.731 RESID 170 (F): HA 4.930 4.930 4.747 0.183 RESID 170 (F): CA 52.803 52.803 57.244 -4.441 RESID 170 (F): CB 38.773 38.773 40.857 -2.084 RESID 170 (F): H 9.246 9.246 9.102 0.144 RESID 171 (C): N 118.630 118.630 119.223 -0.593 RESID 171 (C): HA 5.361 5.361 5.338 0.023 RESID 171 (C): CA 49.869 49.869 55.296 -5.427 RESID 171 (C): CB 42.371 42.371 29.111 13.260 RESID 171 (C): H 8.577 8.577 8.446 0.131 RESID 172 (C): N 118.255 118.255 116.457 1.798 RESID 172 (C): HA 4.459 4.459 4.476 -0.017 RESID 172 (C): CA 51.892 51.892 57.096 -5.204 RESID 172 (C): CB 41.131 41.131 29.578 11.553 RESID 172 (C): H 8.679 8.679 8.308 0.371 RESID 173 (F): N 119.428 119.428 117.747 1.681 RESID 173 (F): HA 5.148 5.148 4.888 0.260 RESID 173 (F): CA 55.243 55.243 57.396 -2.153 RESID 173 (F): CB 37.440 37.440 39.778 -2.338 RESID 173 (F): H 8.810 8.810 8.529 0.281 RESID 174 (R): N 119.247 119.247 121.340 -2.093 RESID 174 (R): HA 4.774 4.774 4.609 0.165 RESID 174 (R): CA 51.136 51.136 54.617 -3.481 RESID 174 (R): CB 31.229 31.229 32.879 -1.650 RESID 174 (R): H 7.450 7.450 7.777 -0.327 RESID 175 (D): N 119.844 119.844 123.374 -3.530 RESID 175 (D): HA 4.846 4.846 4.832 0.014 RESID 175 (D): CA 52.514 52.514 55.231 -2.717 RESID 175 (D): CB 38.535 38.535 40.404 -1.869 RESID 175 (D): H 8.290 8.290 8.636 -0.346 RESID 176 (L): N 114.448 114.448 118.799 -4.351 RESID 176 (L): HA 3.344 3.344 3.790 -0.446 RESID 176 (L): CA 52.139 52.139 55.249 -3.110 RESID 176 (L): CB 33.886 33.886 39.035 -5.149 RESID 176 (L): H 9.298 9.298 8.813 0.485 RESID 177 (C): N 112.101 112.101 115.461 -3.360 RESID 177 (C): HA 4.547 4.547 4.226 0.321 RESID 177 (C): CA 53.532 53.532 60.162 -6.630 RESID 177 (C): CB 41.582 41.582 27.113 14.469 RESID 177 (C): H 7.834 7.834 7.963 -0.129 RESID 178 (N): N 122.157 122.157 119.104 3.053 RESID 178 (N): HA 4.778 4.778 4.811 -0.033 RESID 178 (N): CA 49.564 49.564 52.403 -2.838 RESID 178 (N): CB 33.138 33.138 40.771 -7.633 RESID 178 (N): H 9.014 9.014 7.877 1.137 RESID 179 (S): N 109.444 109.444 116.346 -6.902 RESID 179 (S): HA 3.945 3.945 4.001 -0.056 RESID 179 (S): CA 55.092 55.092 58.886 -3.793 RESID 179 (S): CB 59.118 59.118 63.625 -4.507 RESID 179 (S): H 7.482 7.482 8.528 -1.046 RESID 180 (E): N 120.035 120.035 121.199 -1.164 RESID 180 (E): HA 4.359 4.359 4.198 0.161 RESID 180 (E): CA 52.226 52.226 56.195 -3.969 RESID 180 (E): CB 28.439 28.439 30.237 -1.798 RESID 180 (E): H 7.936 7.936 8.102 -0.166 N HA C CA CB H RESID 102 (K): -5.150 0.165 ----- -3.779 -3.583 -0.292 RESID 103 (C): -3.382 0.183 ----- -9.166 8.086 -0.128 RESID 104 (Y): -1.681 0.530 ----- -2.585 -1.903 -0.732 RESID 105 (T): -2.597 -0.372 ----- -2.934 -0.263 1.413 RESID 106 (C): -14.978 0.149 ----- -2.440 13.701 -0.121 RESID 107 (K): -0.371 0.036 ----- -2.981 -2.134 -0.139 RESID 108 (E): -0.866 0.117 ----- -4.410 -4.358 -0.099 RESID 109 (P): ----- 0.155 ----- -3.630 -2.979 ----- RESID 110 (M): -1.491 0.060 ----- -2.812 -1.897 1.390 RESID 111 (T): -2.267 0.146 ----- -4.744 ----- -0.043 RESID 112 (S): -1.981 -0.246 ----- -1.605 -3.359 0.675 RESID 113 (A): -5.465 -0.317 ----- ----- ----- 0.547 RESID 114 (S): -6.740 0.264 ----- -3.041 -1.863 -0.883 RESID 115 (C): -3.018 0.825 ----- -5.970 16.083 -1.243 RESID 116 (R): -5.956 -0.049 ----- -3.816 -3.907 -0.042 RESID 117 (T): 1.757 -0.323 ----- -0.216 -5.955 -0.119 RESID 118 (I): 3.582 0.163 ----- -1.730 -2.783 0.357 RESID 119 (T): 3.487 -0.139 ----- -2.247 -4.087 0.486 RESID 120 (R): 2.089 -0.177 ----- -2.576 -3.276 0.108 RESID 121 (C): 0.681 0.432 ----- -10.097 5.628 0.047 RESID 122 (K): -2.626 -0.065 ----- -1.754 -4.487 0.121 RESID 123 (P): ----- -0.097 ----- -1.682 -3.395 ----- RESID 124 (E): -5.277 -0.128 ----- -2.805 -3.292 0.320 RESID 125 (D): 2.020 -0.233 ----- -1.577 -4.610 0.151 RESID 126 (T): 1.239 -0.020 ----- -4.726 -3.308 -0.549 RESID 127 (A): -0.784 0.259 ----- -2.442 -0.115 0.653 RESID 128 (C): -0.695 0.698 ----- -9.793 3.249 0.130 RESID 129 (M): 6.617 0.728 ----- -3.399 -1.874 0.528 RESID 130 (T): 4.671 0.462 ----- -2.337 -3.299 1.134 RESID 131 (T): 0.412 0.103 ----- -3.607 -2.576 0.713 RESID 132 (L): -0.179 -0.023 ----- -1.941 -3.983 0.535 RESID 133 (V): 2.872 -0.343 ----- -2.049 -3.432 0.461 RESID 134 (T): -9.010 -0.127 ----- -3.686 -1.933 -0.415 RESID 135 (V): -1.329 -0.257 ----- -1.332 -3.952 -0.062 RESID 136 (E): 3.446 -0.280 ----- -2.494 1.901 0.003 RESID 137 (A): -1.170 -0.034 ----- -2.103 -3.459 0.223 RESID 138 (E): -4.995 0.160 ----- -3.698 -2.996 -0.612 RESID 139 (Y): 0.022 -0.021 ----- -1.539 -2.773 0.189 RESID 140 (P): ----- -0.119 ----- -3.571 -3.200 ----- RESID 141 (F): 0.417 0.007 ----- -4.657 -2.748 -0.115 RESID 142 (N): 2.111 -0.165 ----- -3.712 -4.774 0.321 RESID 143 (Q): 1.722 -0.305 ----- -1.749 -6.448 0.267 RESID 144 (S): 2.380 0.219 ----- -3.719 -2.499 -0.105 RESID 145 (P): ----- -0.089 ----- -3.076 -3.330 ----- RESID 146 (V): 3.577 -0.188 ----- -0.864 -4.163 0.464 RESID 147 (V): 0.815 0.767 ----- ----- ----- 0.989 RESID 148 (T): -4.401 0.246 ----- -3.337 -2.958 0.359 RESID 149 (R): -7.961 0.707 ----- -3.299 1.619 -1.105 RESID 150 (S): -5.116 -0.027 ----- -1.485 -3.075 0.739 RESID 151 (C): 0.067 0.717 ----- -4.281 13.640 -0.224 RESID 152 (S): 0.195 0.060 ----- -2.023 -1.595 0.180 RESID 153 (S): 4.620 0.014 ----- -2.059 -3.131 -0.071 RESID 154 (S): 1.249 -0.145 ----- -3.990 -4.005 0.660 RESID 155 (C): 0.030 0.011 ----- -3.980 12.395 -0.155 RESID 156 (V): 3.673 -0.239 ----- -1.250 -3.502 0.318 RESID 157 (A): 1.563 -0.249 ----- -3.267 -2.684 0.338 RESID 158 (T): -0.213 -0.094 ----- -2.044 -1.540 -0.041 RESID 159 (D): -1.760 -0.069 ----- -3.162 -4.017 0.640 RESID 160 (P): ----- -0.019 ----- -2.412 -3.205 ----- RESID 161 (D): -2.129 0.137 ----- -2.860 -3.018 -0.088 RESID 162 (S): 3.859 0.074 ----- -3.209 -1.764 -0.319 RESID 163 (I): 3.564 0.233 ----- -4.546 -2.505 0.174 RESID 164 (G): 4.632 ----- ----- -2.688 ----- 0.671 RESID 165 (A): 1.143 0.272 ----- -2.955 -1.700 -0.220 RESID 166 (A): 3.696 0.180 ----- -3.223 -3.057 0.640 RESID 167 (H): -2.773 0.326 ----- -3.285 -2.441 0.352 RESID 168 (L): -3.627 0.057 ----- -2.536 -0.107 0.144 RESID 169 (I): -4.173 0.209 ----- -4.221 -0.268 -0.012 RESID 170 (F): -3.731 0.183 ----- -4.441 -2.084 0.144 RESID 171 (C): -0.593 0.023 ----- -5.427 13.260 0.131 RESID 172 (C): 1.798 -0.017 ----- -5.204 11.553 0.371 RESID 173 (F): 1.681 0.260 ----- -2.153 -2.338 0.281 RESID 174 (R): -2.093 0.165 ----- -3.481 -1.650 -0.327 RESID 175 (D): -3.530 0.014 ----- -2.717 -1.869 -0.346 RESID 176 (L): -4.351 -0.446 ----- -3.110 -5.149 0.485 RESID 177 (C): -3.360 0.321 ----- -6.630 14.469 -0.129 RESID 178 (N): 3.053 -0.033 ----- -2.838 -7.633 1.137 RESID 179 (S): -6.902 -0.056 ----- -3.793 -4.507 -1.046 RESID 180 (E): -1.164 0.161 ----- -3.969 -1.798 -0.166 DATA CS_STAT_INFO N RMS: 3.824 ppm Count: 75 Average Difference: 0.767 +/- 3.772 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 81 Average Difference: -0.068 +/- 0.274 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: 3.724 ppm Count: 78 Average Difference: 3.305 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 5.277 ppm Count: 76 Average Difference: 0.992 +/- 5.217 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 75 Average Difference: -0.136 +/- 0.515 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 123.819 4.043 RESID 101 (L): HA 4.634 4.634 4.532 0.102 RESID 101 (L): CA 51.876 51.876 54.903 -3.027 RESID 101 (L): CB 42.021 42.021 42.247 -0.226 RESID 101 (L): H 8.754 8.754 8.608 0.146 RESID 102 (K): N 121.006 121.006 126.109 -5.103 RESID 102 (K): HA 5.261 5.261 5.072 0.189 RESID 102 (K): CA 51.592 51.592 55.484 -3.892 RESID 102 (K): CB 32.019 32.019 35.865 -3.846 RESID 102 (K): H 7.879 7.879 8.632 -0.753 RESID 103 (C): N 117.708 117.708 119.757 -2.049 RESID 103 (C): HA 4.946 4.946 4.723 0.223 RESID 103 (C): CA 48.998 48.998 58.591 -9.593 RESID 103 (C): CB 38.912 38.912 32.271 6.641 RESID 103 (C): H 8.427 8.427 8.373 0.054 RESID 104 (Y): N 121.098 121.098 121.596 -0.498 RESID 104 (Y): HA 5.136 5.136 5.014 0.122 RESID 104 (Y): CA 55.542 55.542 58.723 -3.181 RESID 104 (Y): CB 34.783 34.783 38.080 -3.297 RESID 104 (Y): H 8.442 8.442 9.225 -0.783 RESID 105 (T): N 110.634 110.634 117.455 -6.821 RESID 105 (T): HA 4.624 4.624 4.809 -0.185 RESID 105 (T): CA 57.375 57.375 60.267 -2.892 RESID 105 (T): CB 70.082 70.082 70.865 -0.783 RESID 105 (T): H 9.312 9.312 8.907 0.405 RESID 106 (C): N 109.134 109.134 124.044 -14.910 RESID 106 (C): HA 4.842 4.842 4.777 0.065 RESID 106 (C): CA 54.234 54.234 57.084 -2.850 RESID 106 (C): CB 43.098 43.098 29.554 13.544 RESID 106 (C): H 8.260 8.260 8.847 -0.587 RESID 107 (K): N 120.821 120.821 119.561 1.260 RESID 107 (K): HA 4.368 4.368 4.335 0.033 RESID 107 (K): CA 54.209 54.209 57.358 -3.149 RESID 107 (K): CB 30.567 30.567 32.483 -1.916 RESID 107 (K): H 8.624 8.624 8.637 -0.013 RESID 108 (E): N 118.533 118.533 119.497 -0.964 RESID 108 (E): HA 4.728 4.728 4.753 -0.025 RESID 108 (E): CA 49.712 49.712 53.573 -3.861 RESID 108 (E): CB 27.002 27.002 32.004 -5.002 RESID 108 (E): H 7.627 7.627 7.996 -0.369 RESID 109 (P): HA 4.557 4.557 4.498 0.059 RESID 109 (P): CA 59.633 59.633 63.165 -3.532 RESID 109 (P): CB 28.572 28.572 32.272 -3.700 RESID 110 (M): N 122.942 122.942 123.469 -0.527 RESID 110 (M): HA 4.827 4.827 4.681 0.146 RESID 110 (M): CA 51.502 51.502 55.340 -3.838 RESID 110 (M): CB 34.636 34.636 34.515 0.121 RESID 110 (M): H 9.017 9.017 8.454 0.563 RESID 111 (T): N 110.441 110.441 117.157 -6.716 RESID 111 (T): HA 4.534 4.534 4.153 0.381 RESID 111 (T): CA 59.025 59.025 64.593 -5.568 RESID 111 (T): H 8.282 8.282 8.760 -0.478 RESID 112 (S): N 115.495 115.495 115.566 -0.071 RESID 112 (S): HA 3.890 3.890 4.204 -0.314 RESID 112 (S): CA 57.930 57.930 59.936 -2.006 RESID 112 (S): CB 59.493 59.493 63.247 -3.754 RESID 112 (S): H 8.739 8.739 8.445 0.294 RESID 113 (A): N 119.080 119.080 121.904 -2.824 RESID 113 (A): HA 4.015 4.015 4.441 -0.426 RESID 113 (A): H 8.374 8.374 7.811 0.563 RESID 114 (S): N 110.843 110.843 114.830 -3.987 RESID 114 (S): HA 4.515 4.515 4.197 0.318 RESID 114 (S): CA 55.891 55.891 59.521 -3.630 RESID 114 (S): CB 61.376 61.376 63.514 -2.138 RESID 114 (S): H 7.561 7.561 8.337 -0.776 RESID 115 (C): N 124.537 124.537 118.976 5.561 RESID 115 (C): HA 5.081 5.081 4.260 0.821 RESID 115 (C): CA 53.227 53.227 59.384 -6.157 RESID 115 (C): CB 41.064 41.064 25.733 15.331 RESID 115 (C): H 7.576 7.576 8.567 -0.991 RESID 116 (R): N 121.872 121.872 119.911 1.961 RESID 116 (R): HA 4.495 4.495 4.622 -0.127 RESID 116 (R): CA 51.903 51.903 55.100 -3.197 RESID 116 (R): CB 28.608 28.608 31.587 -2.979 RESID 116 (R): H 7.869 7.869 8.153 -0.284 RESID 117 (T): N 119.541 119.541 116.077 3.464 RESID 117 (T): HA 4.311 4.311 4.713 -0.402 RESID 117 (T): CA 61.472 61.472 60.462 1.010 RESID 117 (T): CB 65.543 65.543 72.083 -6.540 RESID 117 (T): H 8.309 8.309 8.378 -0.069 RESID 118 (I): N 129.953 129.953 124.805 5.148 RESID 118 (I): HA 3.924 3.924 3.642 0.282 RESID 118 (I): CA 60.351 60.351 62.299 -1.948 RESID 118 (I): CB 34.735 34.735 37.288 -2.553 RESID 118 (I): H 8.949 8.949 8.652 0.297 RESID 119 (T): N 126.753 126.753 122.299 4.454 RESID 119 (T): HA 4.475 4.475 4.617 -0.142 RESID 119 (T): CA 58.200 58.200 60.718 -2.518 RESID 119 (T): CB 67.794 67.794 72.018 -4.224 RESID 119 (T): H 8.711 8.711 8.288 0.423 RESID 120 (R): N 126.298 126.298 124.396 1.902 RESID 120 (R): HA 4.293 4.293 4.482 -0.189 RESID 120 (R): CA 53.380 53.380 55.695 -2.315 RESID 120 (R): CB 26.640 26.640 30.086 -3.446 RESID 120 (R): H 8.549 8.549 8.529 0.020 RESID 121 (C): N 125.959 125.959 124.955 1.004 RESID 121 (C): HA 4.774 4.774 4.373 0.401 RESID 121 (C): CA 48.887 48.887 58.979 -10.092 RESID 121 (C): CB 33.669 33.669 28.052 5.617 RESID 121 (C): H 8.747 8.747 8.916 -0.169 RESID 122 (K): N 119.892 119.892 122.353 -2.461 RESID 122 (K): HA 4.489 4.489 4.697 -0.207 RESID 122 (K): CA 52.781 52.781 53.517 -0.736 RESID 122 (K): CB 27.458 27.458 30.884 -3.426 RESID 122 (K): H 8.576 8.576 8.427 0.149 RESID 123 (P): HA 4.249 4.249 4.348 -0.099 RESID 123 (P): CA 63.009 63.009 64.861 -1.852 RESID 123 (P): CB 28.688 28.688 32.045 -3.357 RESID 124 (E): N 112.877 112.877 118.036 -5.159 RESID 124 (E): HA 4.222 4.222 4.362 -0.140 RESID 124 (E): CA 54.020 54.020 56.785 -2.765 RESID 124 (E): CB 25.773 25.773 29.077 -3.304 RESID 124 (E): H 8.892 8.892 8.587 0.305 RESID 125 (D): N 120.983 120.983 119.080 1.903 RESID 125 (D): HA 4.514 4.514 4.755 -0.241 RESID 125 (D): CA 53.162 53.162 54.697 -1.535 RESID 125 (D): CB 37.075 37.075 41.685 -4.610 RESID 125 (D): H 7.675 7.675 7.502 0.173 RESID 126 (T): N 110.714 110.714 109.167 1.547 RESID 126 (T): HA 4.445 4.445 4.516 -0.071 RESID 126 (T): CA 57.795 57.795 62.568 -4.773 RESID 126 (T): CB 68.080 68.080 71.574 -3.494 RESID 126 (T): H 8.139 8.139 8.694 -0.555 RESID 127 (A): N 123.060 123.060 123.466 -0.406 RESID 127 (A): HA 4.969 4.969 4.411 0.558 RESID 127 (A): CA 47.826 47.826 49.889 -2.063 RESID 127 (A): CB 21.011 21.011 20.288 0.723 RESID 127 (A): H 8.408 8.408 7.695 0.713 RESID 128 (C): N 115.816 115.816 116.541 -0.725 RESID 128 (C): HA 5.405 5.405 4.679 0.726 RESID 128 (C): CA 49.138 49.138 58.842 -9.704 RESID 128 (C): CB 33.728 33.728 30.833 2.895 RESID 128 (C): H 8.764 8.764 8.499 0.265 RESID 129 (M): N 126.078 126.078 119.186 6.892 RESID 129 (M): HA 5.485 5.485 4.961 0.524 RESID 129 (M): CA 51.630 51.630 55.006 -3.376 RESID 129 (M): CB 35.308 35.308 37.277 -1.969 RESID 129 (M): H 9.366 9.366 8.775 0.591 RESID 130 (T): N 123.706 123.706 116.760 6.946 RESID 130 (T): HA 5.177 5.177 4.834 0.343 RESID 130 (T): CA 59.260 59.260 61.270 -2.010 RESID 130 (T): CB 68.549 68.549 72.009 -3.460 RESID 130 (T): H 8.903 8.903 7.805 1.098 RESID 131 (T): N 123.644 123.644 119.957 3.687 RESID 131 (T): HA 5.110 5.110 4.796 0.314 RESID 131 (T): CA 58.370 58.370 62.303 -3.933 RESID 131 (T): CB 66.519 66.519 69.296 -2.776 RESID 131 (T): H 9.284 9.284 8.722 0.562 RESID 132 (L): N 128.424 128.424 127.967 0.457 RESID 132 (L): HA 4.749 4.749 4.890 -0.141 RESID 132 (L): CA 51.916 51.916 54.172 -2.256 RESID 132 (L): CB 40.734 40.734 45.175 -4.441 RESID 132 (L): H 9.132 9.132 8.502 0.630 RESID 133 (V): N 126.950 126.950 120.001 6.949 RESID 133 (V): HA 4.073 4.073 4.317 -0.244 RESID 133 (V): CA 60.262 60.262 61.721 -1.458 RESID 133 (V): CB 29.588 29.588 31.944 -2.356 RESID 133 (V): H 8.781 8.781 8.557 0.224 RESID 134 (T): N 115.286 115.286 116.286 -1.000 RESID 134 (T): HA 4.473 4.473 4.030 0.443 RESID 134 (T): CA 58.340 58.340 65.199 -6.859 RESID 134 (T): CB 66.590 66.590 68.807 -2.217 RESID 134 (T): H 7.870 7.870 8.086 -0.216 RESID 135 (V): N 121.196 121.196 121.781 -0.585 RESID 135 (V): HA 4.291 4.291 4.027 0.264 RESID 135 (V): CA 58.549 58.549 62.580 -4.031 RESID 135 (V): CB 30.204 30.204 31.455 -1.251 RESID 135 (V): H 8.142 8.142 7.574 0.568 RESID 136 (E): N 123.911 123.911 123.678 0.233 RESID 136 (E): HA 4.322 4.322 3.941 0.382 RESID 136 (E): CA 53.456 53.456 57.121 -3.665 RESID 136 (E): CB 32.388 32.388 27.678 4.710 RESID 136 (E): H 8.424 8.424 8.519 -0.095 RESID 137 (A): N 124.105 124.105 122.931 1.174 RESID 137 (A): HA 4.288 4.288 4.339 -0.051 RESID 137 (A): CA 49.707 49.707 53.220 -3.513 RESID 137 (A): CB 16.293 16.293 19.892 -3.599 RESID 137 (A): H 8.292 8.292 8.390 -0.098 RESID 138 (E): N 117.459 117.459 116.287 1.172 RESID 138 (E): HA 4.262 4.262 4.646 -0.384 RESID 138 (E): CA 53.603 53.603 55.817 -2.214 RESID 138 (E): CB 26.856 26.856 31.638 -4.782 RESID 138 (E): H 8.137 8.137 7.628 0.509 RESID 139 (Y): N 119.908 119.908 120.245 -0.337 RESID 139 (Y): HA 4.796 4.796 4.786 0.010 RESID 139 (Y): CA 52.684 52.684 55.343 -2.659 RESID 139 (Y): CB 35.389 35.389 38.310 -2.921 RESID 139 (Y): H 7.916 7.916 8.795 -0.879 RESID 140 (P): HA 4.340 4.340 4.305 0.035 RESID 140 (P): CA 60.669 60.669 64.334 -3.665 RESID 140 (P): CB 28.512 28.512 31.663 -3.151 RESID 141 (F): N 117.257 117.257 117.719 -0.462 RESID 141 (F): HA 4.603 4.603 4.607 -0.004 RESID 141 (F): CA 54.567 54.567 58.476 -3.909 RESID 141 (F): CB 35.676 35.676 39.378 -3.702 RESID 141 (F): H 7.755 7.755 8.034 -0.279 RESID 142 (N): N 118.560 118.560 117.920 0.640 RESID 142 (N): HA 4.655 4.655 4.884 -0.229 RESID 142 (N): CA 50.310 50.310 53.671 -3.361 RESID 142 (N): CB 35.355 35.355 39.781 -4.426 RESID 142 (N): H 8.101 8.101 7.688 0.413 RESID 143 (Q): N 119.234 119.234 122.462 -3.228 RESID 143 (Q): HA 4.379 4.379 4.512 -0.133 RESID 143 (Q): CA 52.922 52.922 55.781 -2.859 RESID 143 (Q): CB 26.499 26.499 30.154 -3.655 RESID 143 (Q): H 8.222 8.222 8.289 -0.067 RESID 144 (S): N 117.221 117.221 115.231 1.990 RESID 144 (S): HA 4.830 4.830 4.728 0.102 RESID 144 (S): CA 53.218 53.218 57.336 -4.118 RESID 144 (S): CB 60.633 60.633 63.100 -2.467 RESID 144 (S): H 8.248 8.248 8.534 -0.286 RESID 145 (P): HA 4.574 4.574 4.620 -0.046 RESID 145 (P): CA 60.040 60.040 62.926 -2.886 RESID 145 (P): CB 29.313 29.313 32.737 -3.424 RESID 146 (V): N 120.628 120.628 121.515 -0.887 RESID 146 (V): HA 4.304 4.304 4.397 -0.093 RESID 146 (V): CA 58.340 58.340 61.718 -3.378 RESID 146 (V): CB 30.060 30.060 34.969 -4.909 RESID 146 (V): H 8.330 8.330 8.109 0.221 RESID 147 (V): N 116.972 116.972 122.663 -5.691 RESID 147 (V): HA 5.704 5.704 5.042 0.662 RESID 147 (V): H 9.040 9.040 7.917 1.123 RESID 148 (T): N 107.103 107.103 110.644 -3.541 RESID 148 (T): HA 4.906 4.906 4.690 0.216 RESID 148 (T): CA 58.020 58.020 61.604 -3.584 RESID 148 (T): CB 67.765 67.765 71.997 -4.232 RESID 148 (T): H 8.442 8.442 8.003 0.439 RESID 149 (R): N 120.370 120.370 126.198 -5.828 RESID 149 (R): HA 5.631 5.631 4.922 0.709 RESID 149 (R): CA 51.979 51.979 55.491 -3.512 RESID 149 (R): CB 33.261 33.261 32.658 0.603 RESID 149 (R): H 7.623 7.623 8.963 -1.340 RESID 150 (S): N 113.789 113.789 118.590 -4.801 RESID 150 (S): HA 4.790 4.790 4.828 -0.038 RESID 150 (S): CA 54.647 54.647 56.958 -2.311 RESID 150 (S): CB 63.412 63.412 66.216 -2.804 RESID 150 (S): H 8.709 8.709 8.055 0.654 RESID 151 (C): N 120.824 120.824 119.775 1.049 RESID 151 (C): HA 5.141 5.141 4.355 0.786 RESID 151 (C): CA 55.095 55.095 59.453 -4.358 RESID 151 (C): CB 42.021 42.021 27.428 14.593 RESID 151 (C): H 8.473 8.473 8.608 -0.135 RESID 152 (S): N 115.253 115.253 114.819 0.434 RESID 152 (S): HA 4.834 4.834 4.794 0.040 RESID 152 (S): CA 54.771 54.771 56.630 -1.859 RESID 152 (S): CB 62.761 62.761 64.302 -1.541 RESID 152 (S): H 9.052 9.052 8.816 0.236 RESID 153 (S): N 120.787 120.787 116.020 4.767 RESID 153 (S): HA 4.930 4.930 4.958 -0.028 RESID 153 (S): CA 55.479 55.479 57.659 -2.180 RESID 153 (S): CB 61.137 61.137 63.951 -2.814 RESID 153 (S): H 8.783 8.783 8.832 -0.049 RESID 154 (S): N 117.808 117.808 116.494 1.314 RESID 154 (S): HA 4.555 4.555 4.679 -0.124 RESID 154 (S): CA 54.084 54.084 58.196 -4.112 RESID 154 (S): CB 60.141 60.141 63.633 -3.492 RESID 154 (S): H 8.300 8.300 7.644 0.656 RESID 155 (C): N 125.978 125.978 125.776 0.202 RESID 155 (C): HA 4.372 4.372 4.373 -0.001 RESID 155 (C): CA 55.638 55.638 59.581 -3.943 RESID 155 (C): CB 37.300 37.300 25.400 11.900 RESID 155 (C): H 8.668 8.668 8.798 -0.130 RESID 156 (V): N 129.527 129.527 126.143 3.384 RESID 156 (V): HA 4.165 4.165 4.388 -0.223 RESID 156 (V): CA 58.943 58.943 60.414 -1.471 RESID 156 (V): CB 30.381 30.381 33.164 -2.783 RESID 156 (V): H 8.239 8.239 8.061 0.178 RESID 157 (A): N 130.280 130.280 129.870 0.410 RESID 157 (A): HA 4.142 4.142 4.386 -0.244 RESID 157 (A): CA 49.047 49.047 52.149 -3.102 RESID 157 (A): CB 16.567 16.567 19.201 -2.634 RESID 157 (A): H 8.414 8.414 8.063 0.351 RESID 158 (T): N 115.127 115.127 120.632 -5.505 RESID 158 (T): HA 4.214 4.214 4.263 -0.049 RESID 158 (T): CA 59.207 59.207 62.908 -3.701 RESID 158 (T): CB 66.814 66.814 68.852 -2.038 RESID 158 (T): H 8.219 8.219 8.388 -0.169 RESID 159 (D): N 125.274 125.274 127.202 -1.928 RESID 159 (D): HA 4.858 4.858 4.867 -0.009 RESID 159 (D): CA 49.315 49.315 52.483 -3.168 RESID 159 (D): CB 38.260 38.260 42.139 -3.879 RESID 159 (D): H 8.548 8.548 7.964 0.584 RESID 160 (P): HA 4.380 4.380 4.303 0.077 RESID 160 (P): CA 61.319 61.319 64.217 -2.898 RESID 160 (P): CB 29.002 29.002 32.533 -3.531 RESID 161 (D): N 116.981 116.981 118.122 -1.141 RESID 161 (D): HA 4.709 4.709 4.586 0.123 RESID 161 (D): CA 51.383 51.383 54.347 -2.964 RESID 161 (D): CB 37.609 37.609 40.515 -2.906 RESID 161 (D): H 8.402 8.402 8.516 -0.114 RESID 162 (S): N 115.678 115.678 111.847 3.831 RESID 162 (S): HA 4.477 4.477 4.406 0.071 RESID 162 (S): CA 55.371 55.371 58.861 -3.490 RESID 162 (S): CB 60.763 60.763 62.026 -1.263 RESID 162 (S): H 7.865 7.865 8.168 -0.303 RESID 163 (I): N 122.425 122.425 118.791 3.634 RESID 163 (I): HA 4.190 4.190 3.943 0.247 RESID 163 (I): CA 58.539 58.539 63.027 -4.488 RESID 163 (I): CB 35.563 35.563 38.073 -2.510 RESID 163 (I): H 8.098 8.098 7.982 0.116 RESID 164 (G): N 112.830 112.830 108.620 4.210 RESID 164 (G): CA 42.342 42.342 45.097 -2.755 RESID 164 (G): H 8.564 8.564 7.941 0.623 RESID 165 (A): N 123.606 123.606 121.717 1.889 RESID 165 (A): HA 4.318 4.318 4.021 0.297 RESID 165 (A): CA 49.188 49.188 52.286 -3.098 RESID 165 (A): CB 16.158 16.158 17.316 -1.158 RESID 165 (A): H 7.901 7.901 8.293 -0.392 RESID 166 (A): N 122.736 122.736 118.855 3.881 RESID 166 (A): HA 4.232 4.232 4.144 0.088 RESID 166 (A): CA 49.778 49.778 53.290 -3.512 RESID 166 (A): CB 16.171 16.171 19.575 -3.404 RESID 166 (A): H 8.243 8.243 7.730 0.513 RESID 167 (H): N 114.237 114.237 115.893 -1.656 RESID 167 (H): HA 4.987 4.987 4.725 0.262 RESID 167 (H): CA 51.148 51.148 55.056 -3.908 RESID 167 (H): CB 27.221 27.221 30.716 -3.495 RESID 167 (H): H 7.931 7.931 7.772 0.159 RESID 168 (L): N 123.034 123.034 126.099 -3.065 RESID 168 (L): HA 4.480 4.480 4.418 0.062 RESID 168 (L): CA 52.044 52.044 54.456 -2.412 RESID 168 (L): CB 40.719 40.719 41.222 -0.503 RESID 168 (L): H 8.371 8.371 8.186 0.185 RESID 169 (I): N 121.493 121.493 124.646 -3.153 RESID 169 (I): HA 4.907 4.907 4.773 0.134 RESID 169 (I): CA 56.856 56.856 61.088 -4.232 RESID 169 (I): CB 37.464 37.464 38.957 -1.493 RESID 169 (I): H 8.097 8.097 8.042 0.055 RESID 170 (F): N 125.500 125.500 127.308 -1.808 RESID 170 (F): HA 4.930 4.930 4.785 0.144 RESID 170 (F): CA 52.803 52.803 57.164 -4.361 RESID 170 (F): CB 38.773 38.773 42.447 -3.674 RESID 170 (F): H 9.246 9.246 8.219 1.027 RESID 171 (C): N 118.630 118.630 120.261 -1.631 RESID 171 (C): HA 5.361 5.361 5.372 -0.011 RESID 171 (C): CA 49.869 49.869 55.566 -5.697 RESID 171 (C): CB 42.371 42.371 29.961 12.410 RESID 171 (C): H 8.577 8.577 8.410 0.167 RESID 172 (C): N 118.255 118.255 117.978 0.277 RESID 172 (C): HA 4.459 4.459 4.832 -0.373 RESID 172 (C): CA 51.892 51.892 57.084 -5.191 RESID 172 (C): CB 41.131 41.131 29.892 11.239 RESID 172 (C): H 8.679 8.679 8.141 0.538 RESID 173 (F): N 119.428 119.428 119.687 -0.259 RESID 173 (F): HA 5.148 5.148 4.868 0.280 RESID 173 (F): CA 55.243 55.243 58.191 -2.948 RESID 173 (F): CB 37.440 37.440 39.491 -2.051 RESID 173 (F): H 8.810 8.810 8.696 0.114 RESID 174 (R): N 119.247 119.247 119.532 -0.285 RESID 174 (R): HA 4.774 4.774 4.633 0.141 RESID 174 (R): CA 51.136 51.136 54.650 -3.514 RESID 174 (R): CB 31.229 31.229 33.520 -2.291 RESID 174 (R): H 7.450 7.450 7.854 -0.404 RESID 175 (D): N 119.844 119.844 124.014 -4.170 RESID 175 (D): HA 4.846 4.846 4.831 0.015 RESID 175 (D): CA 52.514 52.514 55.217 -2.703 RESID 175 (D): CB 38.535 38.535 40.616 -2.081 RESID 175 (D): H 8.290 8.290 8.640 -0.350 RESID 176 (L): N 114.448 114.448 118.768 -4.320 RESID 176 (L): HA 3.344 3.344 3.920 -0.576 RESID 176 (L): CA 52.139 52.139 55.133 -2.994 RESID 176 (L): CB 33.886 33.886 38.894 -5.008 RESID 176 (L): H 9.298 9.298 8.426 0.872 RESID 177 (C): N 112.101 112.101 115.449 -3.348 RESID 177 (C): HA 4.547 4.547 4.208 0.339 RESID 177 (C): CA 53.532 53.532 60.164 -6.632 RESID 177 (C): CB 41.582 41.582 27.186 14.396 RESID 177 (C): H 7.834 7.834 8.170 -0.336 RESID 178 (N): N 122.157 122.157 116.921 5.236 RESID 178 (N): HA 4.778 4.778 4.675 0.103 RESID 178 (N): CA 49.564 49.564 52.179 -2.615 RESID 178 (N): CB 33.138 33.138 40.473 -7.335 RESID 178 (N): H 9.014 9.014 7.978 1.036 RESID 179 (S): N 109.444 109.444 113.062 -3.618 RESID 179 (S): HA 3.945 3.945 4.129 -0.184 RESID 179 (S): CA 55.092 55.092 58.059 -2.967 RESID 179 (S): CB 59.118 59.118 63.602 -4.484 RESID 179 (S): H 7.482 7.482 8.096 -0.614 RESID 180 (E): N 120.035 120.035 126.457 -6.422 RESID 180 (E): HA 4.359 4.359 4.118 0.241 RESID 180 (E): CA 52.226 52.226 57.550 -5.324 RESID 180 (E): CB 28.439 28.439 29.706 -1.266 RESID 180 (E): H 7.936 7.936 8.647 -0.711 N HA C CA CB H RESID 102 (K): -5.103 0.189 ----- -3.892 -3.846 -0.753 RESID 103 (C): -2.049 0.223 ----- -9.593 6.641 0.054 RESID 104 (Y): -0.498 0.122 ----- -3.181 -3.297 -0.783 RESID 105 (T): -6.821 -0.185 ----- -2.892 -0.783 0.405 RESID 106 (C): -14.910 0.065 ----- -2.850 13.544 -0.587 RESID 107 (K): 1.260 0.033 ----- -3.149 -1.916 -0.013 RESID 108 (E): -0.964 -0.025 ----- -3.861 -5.002 -0.369 RESID 109 (P): ----- 0.059 ----- -3.532 -3.700 ----- RESID 110 (M): -0.527 0.146 ----- -3.838 0.121 0.563 RESID 111 (T): -6.716 0.381 ----- -5.568 ----- -0.478 RESID 112 (S): -0.071 -0.314 ----- -2.006 -3.754 0.294 RESID 113 (A): -2.824 -0.426 ----- ----- ----- 0.563 RESID 114 (S): -3.987 0.318 ----- -3.630 -2.138 -0.776 RESID 115 (C): 5.561 0.821 ----- -6.157 15.331 -0.991 RESID 116 (R): 1.961 -0.127 ----- -3.197 -2.979 -0.284 RESID 117 (T): 3.464 -0.402 ----- 1.010 -6.540 -0.069 RESID 118 (I): 5.148 0.282 ----- -1.948 -2.553 0.297 RESID 119 (T): 4.454 -0.142 ----- -2.518 -4.224 0.423 RESID 120 (R): 1.902 -0.189 ----- -2.315 -3.446 0.020 RESID 121 (C): 1.004 0.401 ----- -10.092 5.617 -0.169 RESID 122 (K): -2.461 -0.207 ----- -0.736 -3.426 0.149 RESID 123 (P): ----- -0.099 ----- -1.852 -3.357 ----- RESID 124 (E): -5.159 -0.140 ----- -2.765 -3.304 0.305 RESID 125 (D): 1.903 -0.241 ----- -1.535 -4.610 0.173 RESID 126 (T): 1.547 -0.071 ----- -4.773 -3.494 -0.555 RESID 127 (A): -0.406 0.558 ----- -2.063 0.723 0.713 RESID 128 (C): -0.725 0.726 ----- -9.704 2.895 0.265 RESID 129 (M): 6.892 0.524 ----- -3.376 -1.969 0.591 RESID 130 (T): 6.946 0.343 ----- -2.010 -3.460 1.098 RESID 131 (T): 3.687 0.314 ----- -3.933 -2.776 0.562 RESID 132 (L): 0.457 -0.141 ----- -2.256 -4.441 0.630 RESID 133 (V): 6.949 -0.244 ----- -1.458 -2.356 0.224 RESID 134 (T): -1.000 0.443 ----- -6.859 -2.217 -0.216 RESID 135 (V): -0.585 0.264 ----- -4.031 -1.251 0.568 RESID 136 (E): 0.233 0.382 ----- -3.665 4.710 -0.095 RESID 137 (A): 1.174 -0.051 ----- -3.513 -3.599 -0.098 RESID 138 (E): 1.172 -0.384 ----- -2.214 -4.782 0.509 RESID 139 (Y): -0.337 0.010 ----- -2.659 -2.921 -0.879 RESID 140 (P): ----- 0.035 ----- -3.665 -3.151 ----- RESID 141 (F): -0.462 -0.004 ----- -3.909 -3.702 -0.279 RESID 142 (N): 0.640 -0.229 ----- -3.361 -4.426 0.413 RESID 143 (Q): -3.228 -0.133 ----- -2.859 -3.655 -0.067 RESID 144 (S): 1.990 0.102 ----- -4.118 -2.467 -0.286 RESID 145 (P): ----- -0.046 ----- -2.886 -3.424 ----- RESID 146 (V): -0.887 -0.093 ----- -3.378 -4.909 0.221 RESID 147 (V): -5.691 0.662 ----- ----- ----- 1.123 RESID 148 (T): -3.541 0.216 ----- -3.584 -4.232 0.439 RESID 149 (R): -5.828 0.709 ----- -3.512 0.603 -1.340 RESID 150 (S): -4.801 -0.038 ----- -2.311 -2.804 0.654 RESID 151 (C): 1.049 0.786 ----- -4.358 14.593 -0.135 RESID 152 (S): 0.434 0.040 ----- -1.859 -1.541 0.236 RESID 153 (S): 4.767 -0.028 ----- -2.180 -2.814 -0.049 RESID 154 (S): 1.314 -0.124 ----- -4.112 -3.492 0.656 RESID 155 (C): 0.202 -0.001 ----- -3.943 11.900 -0.130 RESID 156 (V): 3.384 -0.223 ----- -1.471 -2.783 0.178 RESID 157 (A): 0.410 -0.244 ----- -3.102 -2.634 0.351 RESID 158 (T): -5.505 -0.049 ----- -3.701 -2.038 -0.169 RESID 159 (D): -1.928 -0.009 ----- -3.168 -3.879 0.584 RESID 160 (P): ----- 0.077 ----- -2.898 -3.531 ----- RESID 161 (D): -1.141 0.123 ----- -2.964 -2.906 -0.114 RESID 162 (S): 3.831 0.071 ----- -3.490 -1.263 -0.303 RESID 163 (I): 3.634 0.247 ----- -4.488 -2.510 0.116 RESID 164 (G): 4.210 ----- ----- -2.755 ----- 0.623 RESID 165 (A): 1.889 0.297 ----- -3.098 -1.158 -0.392 RESID 166 (A): 3.881 0.088 ----- -3.512 -3.404 0.513 RESID 167 (H): -1.656 0.262 ----- -3.908 -3.495 0.159 RESID 168 (L): -3.065 0.062 ----- -2.412 -0.503 0.185 RESID 169 (I): -3.153 0.134 ----- -4.232 -1.493 0.055 RESID 170 (F): -1.808 0.144 ----- -4.361 -3.674 1.027 RESID 171 (C): -1.631 -0.011 ----- -5.697 12.410 0.167 RESID 172 (C): 0.277 -0.373 ----- -5.191 11.239 0.538 RESID 173 (F): -0.259 0.280 ----- -2.948 -2.051 0.114 RESID 174 (R): -0.285 0.141 ----- -3.514 -2.291 -0.404 RESID 175 (D): -4.170 0.015 ----- -2.703 -2.081 -0.350 RESID 176 (L): -4.320 -0.576 ----- -2.994 -5.008 0.872 RESID 177 (C): -3.348 0.339 ----- -6.632 14.396 -0.336 RESID 178 (N): 5.236 0.103 ----- -2.615 -7.335 1.036 RESID 179 (S): -3.618 -0.184 ----- -2.967 -4.484 -0.614 RESID 180 (E): -6.422 0.241 ----- -5.324 -1.266 -0.711 DATA CS_STAT_INFO N RMS: 3.827 ppm Count: 75 Average Difference: 0.333 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 81 Average Difference: -0.075 +/- 0.283 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: 3.949 ppm Count: 78 Average Difference: 3.536 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 5.225 ppm Count: 76 Average Difference: 1.027 +/- 5.157 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 75 Average Difference: -0.080 +/- 0.515 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 125.944 1.918 RESID 101 (L): HA 4.634 4.634 4.577 0.057 RESID 101 (L): CA 51.876 51.876 54.900 -3.024 RESID 101 (L): CB 42.021 42.021 42.440 -0.419 RESID 101 (L): H 8.754 8.754 8.640 0.114 RESID 102 (K): N 121.006 121.006 126.211 -5.205 RESID 102 (K): HA 5.261 5.261 5.037 0.224 RESID 102 (K): CA 51.592 51.592 55.543 -3.951 RESID 102 (K): CB 32.019 32.019 35.669 -3.651 RESID 102 (K): H 7.879 7.879 8.586 -0.707 RESID 103 (C): N 117.708 117.708 120.588 -2.880 RESID 103 (C): HA 4.946 4.946 4.671 0.275 RESID 103 (C): CA 48.998 48.998 58.423 -9.425 RESID 103 (C): CB 38.912 38.912 31.996 6.916 RESID 103 (C): H 8.427 8.427 8.461 -0.034 RESID 104 (Y): N 121.098 121.098 121.139 -0.041 RESID 104 (Y): HA 5.136 5.136 4.965 0.171 RESID 104 (Y): CA 55.542 55.542 58.723 -3.181 RESID 104 (Y): CB 34.783 34.783 38.078 -3.295 RESID 104 (Y): H 8.442 8.442 9.064 -0.622 RESID 105 (T): N 110.634 110.634 115.994 -5.360 RESID 105 (T): HA 4.624 4.624 4.857 -0.233 RESID 105 (T): CA 57.375 57.375 60.357 -2.982 RESID 105 (T): CB 70.082 70.082 71.125 -1.043 RESID 105 (T): H 9.312 9.312 9.112 0.200 RESID 106 (C): N 109.134 109.134 125.755 -16.621 RESID 106 (C): HA 4.842 4.842 4.709 0.133 RESID 106 (C): CA 54.234 54.234 57.419 -3.185 RESID 106 (C): CB 43.098 43.098 29.474 13.624 RESID 106 (C): H 8.260 8.260 8.267 -0.007 RESID 107 (K): N 120.821 120.821 119.923 0.898 RESID 107 (K): HA 4.368 4.368 4.202 0.166 RESID 107 (K): CA 54.209 54.209 57.996 -3.788 RESID 107 (K): CB 30.567 30.567 32.617 -2.050 RESID 107 (K): H 8.624 8.624 8.482 0.142 RESID 108 (E): N 118.533 118.533 118.125 0.408 RESID 108 (E): HA 4.728 4.728 4.617 0.111 RESID 108 (E): CA 49.712 49.712 53.869 -4.157 RESID 108 (E): CB 27.002 27.002 30.334 -3.332 RESID 108 (E): H 7.627 7.627 8.236 -0.609 RESID 109 (P): HA 4.557 4.557 4.429 0.128 RESID 109 (P): CA 59.633 59.633 64.552 -4.919 RESID 109 (P): CB 28.572 28.572 32.105 -3.533 RESID 110 (M): N 122.942 122.942 115.532 7.410 RESID 110 (M): HA 4.827 4.827 4.474 0.353 RESID 110 (M): CA 51.502 51.502 54.819 -3.317 RESID 110 (M): CB 34.636 34.636 32.825 1.811 RESID 110 (M): H 9.017 9.017 7.839 1.178 RESID 111 (T): N 110.441 110.441 115.181 -4.740 RESID 111 (T): HA 4.534 4.534 4.126 0.408 RESID 111 (T): CA 59.025 59.025 63.397 -4.372 RESID 111 (T): H 8.282 8.282 7.598 0.684 RESID 112 (S): N 115.495 115.495 122.234 -6.739 RESID 112 (S): HA 3.890 3.890 4.316 -0.426 RESID 112 (S): CA 57.930 57.930 58.595 -0.665 RESID 112 (S): CB 59.493 59.493 63.469 -3.976 RESID 112 (S): H 8.739 8.739 8.268 0.471 RESID 113 (A): N 119.080 119.080 125.571 -6.491 RESID 113 (A): HA 4.015 4.015 4.180 -0.165 RESID 113 (A): H 8.374 8.374 8.419 -0.045 RESID 114 (S): N 110.843 110.843 110.791 0.052 RESID 114 (S): HA 4.515 4.515 4.428 0.087 RESID 114 (S): CA 55.891 55.891 58.072 -2.181 RESID 114 (S): CB 61.376 61.376 63.302 -1.926 RESID 114 (S): H 7.561 7.561 7.936 -0.375 RESID 115 (C): N 124.537 124.537 125.931 -1.394 RESID 115 (C): HA 5.081 5.081 4.617 0.464 RESID 115 (C): CA 53.227 53.227 58.577 -5.350 RESID 115 (C): CB 41.064 41.064 24.758 16.306 RESID 115 (C): H 7.576 7.576 8.882 -1.306 RESID 116 (R): N 121.872 121.872 123.404 -1.532 RESID 116 (R): HA 4.495 4.495 4.559 -0.064 RESID 116 (R): CA 51.903 51.903 55.423 -3.520 RESID 116 (R): CB 28.608 28.608 31.481 -2.873 RESID 116 (R): H 7.869 7.869 7.735 0.134 RESID 117 (T): N 119.541 119.541 116.097 3.444 RESID 117 (T): HA 4.311 4.311 4.553 -0.242 RESID 117 (T): CA 61.472 61.472 61.606 -0.134 RESID 117 (T): CB 65.543 65.543 70.305 -4.762 RESID 117 (T): H 8.309 8.309 7.908 0.401 RESID 118 (I): N 129.953 129.953 125.783 4.170 RESID 118 (I): HA 3.924 3.924 3.687 0.237 RESID 118 (I): CA 60.351 60.351 62.372 -2.021 RESID 118 (I): CB 34.735 34.735 37.842 -3.107 RESID 118 (I): H 8.949 8.949 8.652 0.297 RESID 119 (T): N 126.753 126.753 122.988 3.765 RESID 119 (T): HA 4.475 4.475 4.621 -0.146 RESID 119 (T): CA 58.200 58.200 60.985 -2.785 RESID 119 (T): CB 67.794 67.794 72.270 -4.476 RESID 119 (T): H 8.711 8.711 8.617 0.094 RESID 120 (R): N 126.298 126.298 124.198 2.100 RESID 120 (R): HA 4.293 4.293 4.465 -0.172 RESID 120 (R): CA 53.380 53.380 55.947 -2.567 RESID 120 (R): CB 26.640 26.640 29.937 -3.297 RESID 120 (R): H 8.549 8.549 8.373 0.176 RESID 121 (C): N 125.959 125.959 125.274 0.685 RESID 121 (C): HA 4.774 4.774 4.368 0.406 RESID 121 (C): CA 48.887 48.887 58.740 -9.853 RESID 121 (C): CB 33.669 33.669 28.281 5.388 RESID 121 (C): H 8.747 8.747 8.677 0.070 RESID 122 (K): N 119.892 119.892 122.524 -2.632 RESID 122 (K): HA 4.489 4.489 4.638 -0.149 RESID 122 (K): CA 52.781 52.781 54.565 -1.784 RESID 122 (K): CB 27.458 27.458 31.587 -4.129 RESID 122 (K): H 8.576 8.576 8.233 0.343 RESID 123 (P): HA 4.249 4.249 4.299 -0.050 RESID 123 (P): CA 63.009 63.009 65.159 -2.150 RESID 123 (P): CB 28.688 28.688 31.721 -3.033 RESID 124 (E): N 112.877 112.877 117.599 -4.722 RESID 124 (E): HA 4.222 4.222 4.241 -0.019 RESID 124 (E): CA 54.020 54.020 56.835 -2.815 RESID 124 (E): CB 25.773 25.773 29.127 -3.354 RESID 124 (E): H 8.892 8.892 8.468 0.424 RESID 125 (D): N 120.983 120.983 121.539 -0.556 RESID 125 (D): HA 4.514 4.514 4.644 -0.130 RESID 125 (D): CA 53.162 53.162 54.601 -1.439 RESID 125 (D): CB 37.075 37.075 41.680 -4.605 RESID 125 (D): H 7.675 7.675 7.518 0.157 RESID 126 (T): N 110.714 110.714 109.973 0.741 RESID 126 (T): HA 4.445 4.445 4.459 -0.014 RESID 126 (T): CA 57.795 57.795 62.290 -4.495 RESID 126 (T): CB 68.080 68.080 70.781 -2.701 RESID 126 (T): H 8.139 8.139 8.740 -0.601 RESID 127 (A): N 123.060 123.060 122.487 0.573 RESID 127 (A): HA 4.969 4.969 4.887 0.082 RESID 127 (A): CA 47.826 47.826 50.067 -2.241 RESID 127 (A): CB 21.011 21.011 21.220 -0.209 RESID 127 (A): H 8.408 8.408 7.802 0.606 RESID 128 (C): N 115.816 115.816 116.805 -0.989 RESID 128 (C): HA 5.405 5.405 4.712 0.693 RESID 128 (C): CA 49.138 49.138 58.733 -9.595 RESID 128 (C): CB 33.728 33.728 30.930 2.798 RESID 128 (C): H 8.764 8.764 8.596 0.168 RESID 129 (M): N 126.078 126.078 119.450 6.628 RESID 129 (M): HA 5.485 5.485 4.925 0.560 RESID 129 (M): CA 51.630 51.630 54.836 -3.205 RESID 129 (M): CB 35.308 35.308 37.424 -2.116 RESID 129 (M): H 9.366 9.366 8.840 0.526 RESID 130 (T): N 123.706 123.706 117.388 6.318 RESID 130 (T): HA 5.177 5.177 5.011 0.166 RESID 130 (T): CA 59.260 59.260 61.309 -2.049 RESID 130 (T): CB 68.549 68.549 72.264 -3.715 RESID 130 (T): H 8.903 8.903 8.011 0.892 RESID 131 (T): N 123.644 123.644 119.391 4.253 RESID 131 (T): HA 5.110 5.110 4.828 0.282 RESID 131 (T): CA 58.370 58.370 61.984 -3.614 RESID 131 (T): CB 66.519 66.519 70.120 -3.601 RESID 131 (T): H 9.284 9.284 8.538 0.746 RESID 132 (L): N 128.424 128.424 128.121 0.303 RESID 132 (L): HA 4.749 4.749 4.843 -0.094 RESID 132 (L): CA 51.916 51.916 53.336 -1.420 RESID 132 (L): CB 40.734 40.734 44.552 -3.818 RESID 132 (L): H 9.132 9.132 8.565 0.567 RESID 133 (V): N 126.950 126.950 124.037 2.913 RESID 133 (V): HA 4.073 4.073 4.042 0.031 RESID 133 (V): CA 60.262 60.262 61.062 -0.800 RESID 133 (V): CB 29.588 29.588 33.062 -3.474 RESID 133 (V): H 8.781 8.781 8.525 0.256 RESID 134 (T): N 115.286 115.286 119.760 -4.474 RESID 134 (T): HA 4.473 4.473 4.054 0.419 RESID 134 (T): CA 58.340 58.340 64.202 -5.862 RESID 134 (T): CB 66.590 66.590 68.285 -1.695 RESID 134 (T): H 7.870 7.870 7.907 -0.037 RESID 135 (V): N 121.196 121.196 125.492 -4.296 RESID 135 (V): HA 4.291 4.291 4.257 0.034 RESID 135 (V): CA 58.549 58.549 60.770 -2.221 RESID 135 (V): CB 30.204 30.204 35.117 -4.913 RESID 135 (V): H 8.142 8.142 7.983 0.159 RESID 136 (E): N 123.911 123.911 123.946 -0.035 RESID 136 (E): HA 4.322 4.322 4.132 0.190 RESID 136 (E): CA 53.456 53.456 57.233 -3.777 RESID 136 (E): CB 32.388 32.388 29.288 3.100 RESID 136 (E): H 8.424 8.424 8.464 -0.040 RESID 137 (A): N 124.105 124.105 127.519 -3.414 RESID 137 (A): HA 4.288 4.288 4.424 -0.136 RESID 137 (A): CA 49.707 49.707 51.702 -1.995 RESID 137 (A): CB 16.293 16.293 20.127 -3.834 RESID 137 (A): H 8.292 8.292 8.166 0.126 RESID 138 (E): N 117.459 117.459 121.053 -3.594 RESID 138 (E): HA 4.262 4.262 4.240 0.022 RESID 138 (E): CA 53.603 53.603 58.092 -4.489 RESID 138 (E): CB 26.856 26.856 29.891 -3.035 RESID 138 (E): H 8.137 8.137 9.014 -0.877 RESID 139 (Y): N 119.908 119.908 120.236 -0.328 RESID 139 (Y): HA 4.796 4.796 4.884 -0.088 RESID 139 (Y): CA 52.684 52.684 54.660 -1.976 RESID 139 (Y): CB 35.389 35.389 38.779 -3.390 RESID 139 (Y): H 7.916 7.916 8.023 -0.107 RESID 140 (P): HA 4.340 4.340 4.449 -0.109 RESID 140 (P): CA 60.669 60.669 62.852 -2.183 RESID 140 (P): CB 28.512 28.512 30.679 -2.167 RESID 141 (F): N 117.257 117.257 120.359 -3.102 RESID 141 (F): HA 4.603 4.603 4.542 0.061 RESID 141 (F): CA 54.567 54.567 57.974 -3.407 RESID 141 (F): CB 35.676 35.676 38.804 -3.128 RESID 141 (F): H 7.755 7.755 8.029 -0.274 RESID 142 (N): N 118.560 118.560 119.391 -0.831 RESID 142 (N): HA 4.655 4.655 4.401 0.254 RESID 142 (N): CA 50.310 50.310 53.241 -2.931 RESID 142 (N): CB 35.355 35.355 38.101 -2.746 RESID 142 (N): H 8.101 8.101 7.469 0.632 RESID 143 (Q): N 119.234 119.234 122.267 -3.033 RESID 143 (Q): HA 4.379 4.379 4.418 -0.039 RESID 143 (Q): CA 52.922 52.922 54.837 -1.915 RESID 143 (Q): CB 26.499 26.499 28.168 -1.669 RESID 143 (Q): H 8.222 8.222 8.467 -0.245 RESID 144 (S): N 117.221 117.221 117.297 -0.076 RESID 144 (S): HA 4.830 4.830 4.544 0.286 RESID 144 (S): CA 53.218 53.218 56.867 -3.648 RESID 144 (S): CB 60.633 60.633 63.751 -3.118 RESID 144 (S): H 8.248 8.248 7.659 0.589 RESID 145 (P): HA 4.574 4.574 4.482 0.092 RESID 145 (P): CA 60.040 60.040 62.558 -2.518 RESID 145 (P): CB 29.313 29.313 32.392 -3.079 RESID 146 (V): N 120.628 120.628 119.298 1.330 RESID 146 (V): HA 4.304 4.304 4.195 0.109 RESID 146 (V): CA 58.340 58.340 61.361 -3.021 RESID 146 (V): CB 30.060 30.060 32.263 -2.203 RESID 146 (V): H 8.330 8.330 8.213 0.117 RESID 147 (V): N 116.972 116.972 119.429 -2.457 RESID 147 (V): HA 5.704 5.704 4.249 1.455 RESID 147 (V): H 9.040 9.040 8.102 0.938 RESID 148 (T): N 107.103 107.103 112.857 -5.754 RESID 148 (T): HA 4.906 4.906 4.658 0.248 RESID 148 (T): CA 58.020 58.020 60.730 -2.710 RESID 148 (T): CB 67.765 67.765 71.523 -3.758 RESID 148 (T): H 8.442 8.442 7.998 0.444 RESID 149 (R): N 120.370 120.370 125.878 -5.508 RESID 149 (R): HA 5.631 5.631 4.846 0.785 RESID 149 (R): CA 51.979 51.979 55.483 -3.504 RESID 149 (R): CB 33.261 33.261 32.989 0.272 RESID 149 (R): H 7.623 7.623 8.758 -1.135 RESID 150 (S): N 113.789 113.789 118.451 -4.662 RESID 150 (S): HA 4.790 4.790 4.856 -0.066 RESID 150 (S): CA 54.647 54.647 56.833 -2.186 RESID 150 (S): CB 63.412 63.412 66.458 -3.046 RESID 150 (S): H 8.709 8.709 8.212 0.497 RESID 151 (C): N 120.824 120.824 119.712 1.112 RESID 151 (C): HA 5.141 5.141 4.395 0.746 RESID 151 (C): CA 55.095 55.095 59.667 -4.572 RESID 151 (C): CB 42.021 42.021 27.399 14.622 RESID 151 (C): H 8.473 8.473 8.662 -0.189 RESID 152 (S): N 115.253 115.253 114.861 0.392 RESID 152 (S): HA 4.834 4.834 4.750 0.084 RESID 152 (S): CA 54.771 54.771 57.061 -2.290 RESID 152 (S): CB 62.761 62.761 64.933 -2.171 RESID 152 (S): H 9.052 9.052 8.771 0.281 RESID 153 (S): N 120.787 120.787 116.062 4.725 RESID 153 (S): HA 4.930 4.930 4.966 -0.036 RESID 153 (S): CA 55.479 55.479 57.520 -2.041 RESID 153 (S): CB 61.137 61.137 63.906 -2.769 RESID 153 (S): H 8.783 8.783 8.814 -0.031 RESID 154 (S): N 117.808 117.808 116.475 1.333 RESID 154 (S): HA 4.555 4.555 4.693 -0.138 RESID 154 (S): CA 54.084 54.084 58.532 -4.447 RESID 154 (S): CB 60.141 60.141 64.185 -4.044 RESID 154 (S): H 8.300 8.300 7.623 0.677 RESID 155 (C): N 125.978 125.978 126.370 -0.392 RESID 155 (C): HA 4.372 4.372 4.414 -0.042 RESID 155 (C): CA 55.638 55.638 59.783 -4.145 RESID 155 (C): CB 37.300 37.300 25.469 11.831 RESID 155 (C): H 8.668 8.668 8.855 -0.187 RESID 156 (V): N 129.527 129.527 125.099 4.428 RESID 156 (V): HA 4.165 4.165 4.395 -0.230 RESID 156 (V): CA 58.943 58.943 61.186 -2.243 RESID 156 (V): CB 30.381 30.381 34.795 -4.414 RESID 156 (V): H 8.239 8.239 7.960 0.279 RESID 157 (A): N 130.280 130.280 128.613 1.667 RESID 157 (A): HA 4.142 4.142 4.338 -0.196 RESID 157 (A): CA 49.047 49.047 52.352 -3.305 RESID 157 (A): CB 16.567 16.567 18.935 -2.368 RESID 157 (A): H 8.414 8.414 8.330 0.084 RESID 158 (T): N 115.127 115.127 118.105 -2.978 RESID 158 (T): HA 4.214 4.214 4.346 -0.132 RESID 158 (T): CA 59.207 59.207 61.763 -2.555 RESID 158 (T): CB 66.814 66.814 68.455 -1.641 RESID 158 (T): H 8.219 8.219 8.481 -0.262 RESID 159 (D): N 125.274 125.274 126.164 -0.890 RESID 159 (D): HA 4.858 4.858 4.884 -0.026 RESID 159 (D): CA 49.315 49.315 51.436 -2.121 RESID 159 (D): CB 38.260 38.260 43.113 -4.853 RESID 159 (D): H 8.548 8.548 7.874 0.674 RESID 160 (P): HA 4.380 4.380 4.373 0.007 RESID 160 (P): CA 61.319 61.319 63.717 -2.398 RESID 160 (P): CB 29.002 29.002 32.127 -3.125 RESID 161 (D): N 116.981 116.981 117.597 -0.616 RESID 161 (D): HA 4.709 4.709 4.422 0.287 RESID 161 (D): CA 51.383 51.383 54.700 -3.317 RESID 161 (D): CB 37.609 37.609 40.539 -2.930 RESID 161 (D): H 8.402 8.402 8.336 0.066 RESID 162 (S): N 115.678 115.678 113.895 1.783 RESID 162 (S): HA 4.477 4.477 4.189 0.288 RESID 162 (S): CA 55.371 55.371 58.819 -3.448 RESID 162 (S): CB 60.763 60.763 62.095 -1.332 RESID 162 (S): H 7.865 7.865 8.258 -0.393 RESID 163 (I): N 122.425 122.425 119.916 2.509 RESID 163 (I): HA 4.190 4.190 4.047 0.143 RESID 163 (I): CA 58.539 58.539 62.849 -4.310 RESID 163 (I): CB 35.563 35.563 38.146 -2.583 RESID 163 (I): H 8.098 8.098 7.907 0.191 RESID 164 (G): N 112.830 112.830 107.001 5.829 RESID 164 (G): CA 42.342 42.342 44.550 -2.208 RESID 164 (G): H 8.564 8.564 8.228 0.336 RESID 165 (A): N 123.606 123.606 121.225 2.381 RESID 165 (A): HA 4.318 4.318 3.972 0.346 RESID 165 (A): CA 49.188 49.188 52.678 -3.490 RESID 165 (A): CB 16.158 16.158 17.133 -0.975 RESID 165 (A): H 7.901 7.901 8.011 -0.110 RESID 166 (A): N 122.736 122.736 119.589 3.147 RESID 166 (A): HA 4.232 4.232 4.100 0.132 RESID 166 (A): CA 49.778 49.778 53.103 -3.325 RESID 166 (A): CB 16.171 16.171 19.534 -3.363 RESID 166 (A): H 8.243 8.243 8.301 -0.058 RESID 167 (H): N 114.237 114.237 113.335 0.902 RESID 167 (H): HA 4.987 4.987 5.065 -0.078 RESID 167 (H): CA 51.148 51.148 55.519 -4.371 RESID 167 (H): CB 27.221 27.221 33.674 -6.453 RESID 167 (H): H 7.931 7.931 7.598 0.333 RESID 168 (L): N 123.034 123.034 122.597 0.437 RESID 168 (L): HA 4.480 4.480 4.741 -0.261 RESID 168 (L): CA 52.044 52.044 54.634 -2.590 RESID 168 (L): CB 40.719 40.719 45.569 -4.851 RESID 168 (L): H 8.371 8.371 8.339 0.032 RESID 169 (I): N 121.493 121.493 123.622 -2.129 RESID 169 (I): HA 4.907 4.907 4.757 0.150 RESID 169 (I): CA 56.856 56.856 60.770 -3.914 RESID 169 (I): CB 37.464 37.464 38.516 -1.052 RESID 169 (I): H 8.097 8.097 8.373 -0.276 RESID 170 (F): N 125.500 125.500 128.548 -3.048 RESID 170 (F): HA 4.930 4.930 4.710 0.220 RESID 170 (F): CA 52.803 52.803 57.215 -4.412 RESID 170 (F): CB 38.773 38.773 41.994 -3.221 RESID 170 (F): H 9.246 9.246 8.062 1.184 RESID 171 (C): N 118.630 118.630 119.220 -0.590 RESID 171 (C): HA 5.361 5.361 5.326 0.035 RESID 171 (C): CA 49.869 49.869 55.426 -5.557 RESID 171 (C): CB 42.371 42.371 29.185 13.186 RESID 171 (C): H 8.577 8.577 8.504 0.073 RESID 172 (C): N 118.255 118.255 116.985 1.270 RESID 172 (C): HA 4.459 4.459 4.459 0.000 RESID 172 (C): CA 51.892 51.892 57.130 -5.238 RESID 172 (C): CB 41.131 41.131 29.727 11.404 RESID 172 (C): H 8.679 8.679 8.280 0.399 RESID 173 (F): N 119.428 119.428 118.254 1.174 RESID 173 (F): HA 5.148 5.148 4.872 0.276 RESID 173 (F): CA 55.243 55.243 57.501 -2.258 RESID 173 (F): CB 37.440 37.440 39.205 -1.765 RESID 173 (F): H 8.810 8.810 8.492 0.318 RESID 174 (R): N 119.247 119.247 120.072 -0.825 RESID 174 (R): HA 4.774 4.774 4.613 0.161 RESID 174 (R): CA 51.136 51.136 54.871 -3.735 RESID 174 (R): CB 31.229 31.229 33.902 -2.673 RESID 174 (R): H 7.450 7.450 7.869 -0.419 RESID 175 (D): N 119.844 119.844 123.708 -3.864 RESID 175 (D): HA 4.846 4.846 4.754 0.092 RESID 175 (D): CA 52.514 52.514 55.327 -2.813 RESID 175 (D): CB 38.535 38.535 40.421 -1.886 RESID 175 (D): H 8.290 8.290 8.619 -0.329 RESID 176 (L): N 114.448 114.448 118.698 -4.250 RESID 176 (L): HA 3.344 3.344 3.796 -0.452 RESID 176 (L): CA 52.139 52.139 55.067 -2.928 RESID 176 (L): CB 33.886 33.886 38.987 -5.101 RESID 176 (L): H 9.298 9.298 8.339 0.959 RESID 177 (C): N 112.101 112.101 115.133 -3.032 RESID 177 (C): HA 4.547 4.547 4.182 0.365 RESID 177 (C): CA 53.532 53.532 60.256 -6.724 RESID 177 (C): CB 41.582 41.582 27.118 14.464 RESID 177 (C): H 7.834 7.834 8.218 -0.384 RESID 178 (N): N 122.157 122.157 117.559 4.598 RESID 178 (N): HA 4.778 4.778 4.703 0.075 RESID 178 (N): CA 49.564 49.564 52.071 -2.507 RESID 178 (N): CB 33.138 33.138 39.816 -6.678 RESID 178 (N): H 9.014 9.014 7.981 1.033 RESID 179 (S): N 109.444 109.444 113.865 -4.421 RESID 179 (S): HA 3.945 3.945 4.292 -0.347 RESID 179 (S): CA 55.092 55.092 58.894 -3.801 RESID 179 (S): CB 59.118 59.118 63.197 -4.079 RESID 179 (S): H 7.482 7.482 8.319 -0.837 RESID 180 (E): N 120.035 120.035 124.291 -4.256 RESID 180 (E): HA 4.359 4.359 4.368 -0.009 RESID 180 (E): CA 52.226 52.226 55.896 -3.670 RESID 180 (E): CB 28.439 28.439 32.712 -4.273 RESID 180 (E): H 7.936 7.936 8.194 -0.258 N HA C CA CB H RESID 102 (K): -5.205 0.224 ----- -3.951 -3.651 -0.707 RESID 103 (C): -2.880 0.275 ----- -9.425 6.916 -0.034 RESID 104 (Y): -0.041 0.171 ----- -3.181 -3.295 -0.622 RESID 105 (T): -5.360 -0.233 ----- -2.982 -1.043 0.200 RESID 106 (C): -16.621 0.133 ----- -3.185 13.624 -0.007 RESID 107 (K): 0.898 0.166 ----- -3.788 -2.050 0.142 RESID 108 (E): 0.408 0.111 ----- -4.157 -3.332 -0.609 RESID 109 (P): ----- 0.128 ----- -4.919 -3.533 ----- RESID 110 (M): 7.410 0.353 ----- -3.317 1.811 1.178 RESID 111 (T): -4.740 0.408 ----- -4.372 ----- 0.684 RESID 112 (S): -6.739 -0.426 ----- -0.665 -3.976 0.471 RESID 113 (A): -6.491 -0.165 ----- ----- ----- -0.045 RESID 114 (S): 0.052 0.087 ----- -2.181 -1.926 -0.375 RESID 115 (C): -1.394 0.464 ----- -5.350 16.306 -1.306 RESID 116 (R): -1.532 -0.064 ----- -3.520 -2.873 0.134 RESID 117 (T): 3.444 -0.242 ----- -0.134 -4.762 0.401 RESID 118 (I): 4.170 0.237 ----- -2.021 -3.107 0.297 RESID 119 (T): 3.765 -0.146 ----- -2.785 -4.476 0.094 RESID 120 (R): 2.100 -0.172 ----- -2.567 -3.297 0.176 RESID 121 (C): 0.685 0.406 ----- -9.853 5.388 0.070 RESID 122 (K): -2.632 -0.149 ----- -1.784 -4.129 0.343 RESID 123 (P): ----- -0.050 ----- -2.150 -3.033 ----- RESID 124 (E): -4.722 -0.019 ----- -2.815 -3.354 0.424 RESID 125 (D): -0.556 -0.130 ----- -1.439 -4.605 0.157 RESID 126 (T): 0.741 -0.014 ----- -4.495 -2.701 -0.601 RESID 127 (A): 0.573 0.082 ----- -2.241 -0.209 0.606 RESID 128 (C): -0.989 0.693 ----- -9.595 2.798 0.168 RESID 129 (M): 6.628 0.560 ----- -3.205 -2.116 0.526 RESID 130 (T): 6.318 0.166 ----- -2.049 -3.715 0.892 RESID 131 (T): 4.253 0.282 ----- -3.614 -3.601 0.746 RESID 132 (L): 0.303 -0.094 ----- -1.420 -3.818 0.567 RESID 133 (V): 2.913 0.031 ----- -0.800 -3.474 0.256 RESID 134 (T): -4.474 0.419 ----- -5.862 -1.695 -0.037 RESID 135 (V): -4.296 0.034 ----- -2.221 -4.913 0.159 RESID 136 (E): -0.035 0.190 ----- -3.777 3.100 -0.040 RESID 137 (A): -3.414 -0.136 ----- -1.995 -3.834 0.126 RESID 138 (E): -3.594 0.022 ----- -4.489 -3.035 -0.877 RESID 139 (Y): -0.328 -0.088 ----- -1.976 -3.390 -0.107 RESID 140 (P): ----- -0.109 ----- -2.183 -2.167 ----- RESID 141 (F): -3.102 0.061 ----- -3.407 -3.128 -0.274 RESID 142 (N): -0.831 0.254 ----- -2.931 -2.746 0.632 RESID 143 (Q): -3.033 -0.039 ----- -1.915 -1.669 -0.245 RESID 144 (S): -0.076 0.286 ----- -3.648 -3.118 0.589 RESID 145 (P): ----- 0.092 ----- -2.518 -3.079 ----- RESID 146 (V): 1.330 0.109 ----- -3.021 -2.203 0.117 RESID 147 (V): -2.457 1.455 ----- ----- ----- 0.938 RESID 148 (T): -5.754 0.248 ----- -2.710 -3.758 0.444 RESID 149 (R): -5.508 0.785 ----- -3.504 0.272 -1.135 RESID 150 (S): -4.662 -0.066 ----- -2.186 -3.046 0.497 RESID 151 (C): 1.112 0.746 ----- -4.572 14.622 -0.189 RESID 152 (S): 0.392 0.084 ----- -2.290 -2.171 0.281 RESID 153 (S): 4.725 -0.036 ----- -2.041 -2.769 -0.031 RESID 154 (S): 1.333 -0.138 ----- -4.447 -4.044 0.677 RESID 155 (C): -0.392 -0.042 ----- -4.145 11.831 -0.187 RESID 156 (V): 4.428 -0.230 ----- -2.243 -4.414 0.279 RESID 157 (A): 1.667 -0.196 ----- -3.305 -2.368 0.084 RESID 158 (T): -2.978 -0.132 ----- -2.555 -1.641 -0.262 RESID 159 (D): -0.890 -0.026 ----- -2.121 -4.853 0.674 RESID 160 (P): ----- 0.007 ----- -2.398 -3.125 ----- RESID 161 (D): -0.616 0.287 ----- -3.317 -2.930 0.066 RESID 162 (S): 1.783 0.288 ----- -3.448 -1.332 -0.393 RESID 163 (I): 2.509 0.143 ----- -4.310 -2.583 0.191 RESID 164 (G): 5.829 ----- ----- -2.208 ----- 0.336 RESID 165 (A): 2.381 0.346 ----- -3.490 -0.975 -0.110 RESID 166 (A): 3.147 0.132 ----- -3.325 -3.363 -0.058 RESID 167 (H): 0.902 -0.078 ----- -4.371 -6.453 0.333 RESID 168 (L): 0.437 -0.261 ----- -2.590 -4.851 0.032 RESID 169 (I): -2.129 0.150 ----- -3.914 -1.052 -0.276 RESID 170 (F): -3.048 0.220 ----- -4.412 -3.221 1.184 RESID 171 (C): -0.590 0.035 ----- -5.557 13.186 0.073 RESID 172 (C): 1.270 0.000 ----- -5.238 11.404 0.399 RESID 173 (F): 1.174 0.276 ----- -2.258 -1.765 0.318 RESID 174 (R): -0.825 0.161 ----- -3.735 -2.673 -0.419 RESID 175 (D): -3.864 0.092 ----- -2.813 -1.886 -0.329 RESID 176 (L): -4.250 -0.452 ----- -2.928 -5.101 0.959 RESID 177 (C): -3.032 0.365 ----- -6.724 14.464 -0.384 RESID 178 (N): 4.598 0.075 ----- -2.507 -6.678 1.033 RESID 179 (S): -4.421 -0.347 ----- -3.801 -4.079 -0.837 RESID 180 (E): -4.256 -0.009 ----- -3.670 -4.273 -0.258 DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 75 Average Difference: 0.629 +/- 3.833 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 81 Average Difference: -0.100 +/- 0.284 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: 3.794 ppm Count: 78 Average Difference: 3.385 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 5.299 ppm Count: 76 Average Difference: 1.068 +/- 5.225 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 75 Average Difference: -0.111 +/- 0.502 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.041 3.821 RESID 101 (L): HA 4.634 4.634 4.608 0.026 RESID 101 (L): CA 51.876 51.876 54.704 -2.828 RESID 101 (L): CB 42.021 42.021 42.207 -0.186 RESID 101 (L): H 8.754 8.754 8.603 0.151 RESID 102 (K): N 121.006 121.006 125.771 -4.765 RESID 102 (K): HA 5.261 5.261 5.106 0.155 RESID 102 (K): CA 51.592 51.592 55.322 -3.731 RESID 102 (K): CB 32.019 32.019 36.226 -4.207 RESID 102 (K): H 7.879 7.879 8.270 -0.391 RESID 103 (C): N 117.708 117.708 119.416 -1.708 RESID 103 (C): HA 4.946 4.946 4.672 0.274 RESID 103 (C): CA 48.998 48.998 58.473 -9.475 RESID 103 (C): CB 38.912 38.912 31.921 6.991 RESID 103 (C): H 8.427 8.427 8.391 0.036 RESID 104 (Y): N 121.098 121.098 122.320 -1.222 RESID 104 (Y): HA 5.136 5.136 4.671 0.465 RESID 104 (Y): CA 55.542 55.542 57.713 -2.171 RESID 104 (Y): CB 34.783 34.783 36.684 -1.901 RESID 104 (Y): H 8.442 8.442 9.003 -0.561 RESID 105 (T): N 110.634 110.634 114.178 -3.544 RESID 105 (T): HA 4.624 4.624 4.862 -0.238 RESID 105 (T): CA 57.375 57.375 59.886 -2.511 RESID 105 (T): CB 70.082 70.082 70.361 -0.279 RESID 105 (T): H 9.312 9.312 8.044 1.268 RESID 106 (C): N 109.134 109.134 124.223 -15.089 RESID 106 (C): HA 4.842 4.842 4.776 0.066 RESID 106 (C): CA 54.234 54.234 57.384 -3.150 RESID 106 (C): CB 43.098 43.098 28.946 14.152 RESID 106 (C): H 8.260 8.260 8.166 0.094 RESID 107 (K): N 120.821 120.821 122.367 -1.546 RESID 107 (K): HA 4.368 4.368 4.181 0.187 RESID 107 (K): CA 54.209 54.209 58.622 -4.413 RESID 107 (K): CB 30.567 30.567 32.852 -2.285 RESID 107 (K): H 8.624 8.624 8.575 0.049 RESID 108 (E): N 118.533 118.533 115.671 2.862 RESID 108 (E): HA 4.728 4.728 4.647 0.081 RESID 108 (E): CA 49.712 49.712 54.766 -5.054 RESID 108 (E): CB 27.002 27.002 32.422 -5.420 RESID 108 (E): H 7.627 7.627 8.131 -0.504 RESID 109 (P): HA 4.557 4.557 4.426 0.131 RESID 109 (P): CA 59.633 59.633 63.309 -3.676 RESID 109 (P): CB 28.572 28.572 31.287 -2.715 RESID 110 (M): N 122.942 122.942 123.863 -0.921 RESID 110 (M): HA 4.827 4.827 4.775 0.052 RESID 110 (M): CA 51.502 51.502 53.996 -2.494 RESID 110 (M): CB 34.636 34.636 34.943 -0.307 RESID 110 (M): H 9.017 9.017 7.838 1.179 RESID 111 (T): N 110.441 110.441 114.141 -3.700 RESID 111 (T): HA 4.534 4.534 4.124 0.410 RESID 111 (T): CA 59.025 59.025 63.691 -4.666 RESID 111 (T): H 8.282 8.282 8.303 -0.021 RESID 112 (S): N 115.495 115.495 115.900 -0.405 RESID 112 (S): HA 3.890 3.890 4.360 -0.470 RESID 112 (S): CA 57.930 57.930 58.389 -0.459 RESID 112 (S): CB 59.493 59.493 63.520 -4.027 RESID 112 (S): H 8.739 8.739 7.742 0.997 RESID 113 (A): N 119.080 119.080 128.680 -9.600 RESID 113 (A): HA 4.015 4.015 4.257 -0.242 RESID 113 (A): H 8.374 8.374 8.605 -0.231 RESID 114 (S): N 110.843 110.843 114.329 -3.486 RESID 114 (S): HA 4.515 4.515 4.389 0.126 RESID 114 (S): CA 55.891 55.891 58.943 -3.052 RESID 114 (S): CB 61.376 61.376 63.670 -2.294 RESID 114 (S): H 7.561 7.561 7.761 -0.200 RESID 115 (C): N 124.537 124.537 120.002 4.535 RESID 115 (C): HA 5.081 5.081 4.243 0.838 RESID 115 (C): CA 53.227 53.227 59.480 -6.253 RESID 115 (C): CB 41.064 41.064 25.863 15.201 RESID 115 (C): H 7.576 7.576 8.260 -0.684 RESID 116 (R): N 121.872 121.872 123.154 -1.282 RESID 116 (R): HA 4.495 4.495 4.717 -0.222 RESID 116 (R): CA 51.903 51.903 55.489 -3.586 RESID 116 (R): CB 28.608 28.608 32.454 -3.846 RESID 116 (R): H 7.869 7.869 8.139 -0.270 RESID 117 (T): N 119.541 119.541 115.847 3.694 RESID 117 (T): HA 4.311 4.311 4.623 -0.312 RESID 117 (T): CA 61.472 61.472 61.394 0.078 RESID 117 (T): CB 65.543 65.543 72.155 -6.612 RESID 117 (T): H 8.309 8.309 8.211 0.098 RESID 118 (I): N 129.953 129.953 126.113 3.840 RESID 118 (I): HA 3.924 3.924 3.760 0.164 RESID 118 (I): CA 60.351 60.351 62.219 -1.868 RESID 118 (I): CB 34.735 34.735 37.260 -2.525 RESID 118 (I): H 8.949 8.949 8.635 0.314 RESID 119 (T): N 126.753 126.753 123.670 3.083 RESID 119 (T): HA 4.475 4.475 4.638 -0.163 RESID 119 (T): CA 58.200 58.200 60.493 -2.293 RESID 119 (T): CB 67.794 67.794 71.847 -4.053 RESID 119 (T): H 8.711 8.711 8.537 0.174 RESID 120 (R): N 126.298 126.298 124.555 1.743 RESID 120 (R): HA 4.293 4.293 4.460 -0.167 RESID 120 (R): CA 53.380 53.380 55.692 -2.312 RESID 120 (R): CB 26.640 26.640 30.511 -3.871 RESID 120 (R): H 8.549 8.549 8.477 0.072 RESID 121 (C): N 125.959 125.959 125.125 0.834 RESID 121 (C): HA 4.774 4.774 4.311 0.463 RESID 121 (C): CA 48.887 48.887 59.187 -10.300 RESID 121 (C): CB 33.669 33.669 27.988 5.681 RESID 121 (C): H 8.747 8.747 8.636 0.111 RESID 122 (K): N 119.892 119.892 122.144 -2.252 RESID 122 (K): HA 4.489 4.489 4.581 -0.092 RESID 122 (K): CA 52.781 52.781 55.222 -2.441 RESID 122 (K): CB 27.458 27.458 32.115 -4.657 RESID 122 (K): H 8.576 8.576 8.317 0.259 RESID 123 (P): HA 4.249 4.249 4.309 -0.060 RESID 123 (P): CA 63.009 63.009 64.920 -1.911 RESID 123 (P): CB 28.688 28.688 31.934 -3.246 RESID 124 (E): N 112.877 112.877 117.264 -4.387 RESID 124 (E): HA 4.222 4.222 4.207 0.015 RESID 124 (E): CA 54.020 54.020 56.840 -2.820 RESID 124 (E): CB 25.773 25.773 29.011 -3.238 RESID 124 (E): H 8.892 8.892 8.393 0.499 RESID 125 (D): N 120.983 120.983 120.624 0.359 RESID 125 (D): HA 4.514 4.514 4.644 -0.130 RESID 125 (D): CA 53.162 53.162 55.154 -1.992 RESID 125 (D): CB 37.075 37.075 41.917 -4.843 RESID 125 (D): H 7.675 7.675 7.449 0.226 RESID 126 (T): N 110.714 110.714 109.736 0.978 RESID 126 (T): HA 4.445 4.445 4.521 -0.076 RESID 126 (T): CA 57.795 57.795 62.353 -4.558 RESID 126 (T): CB 68.080 68.080 71.262 -3.182 RESID 126 (T): H 8.139 8.139 8.041 0.098 RESID 127 (A): N 123.060 123.060 122.391 0.669 RESID 127 (A): HA 4.969 4.969 4.470 0.499 RESID 127 (A): CA 47.826 47.826 49.684 -1.858 RESID 127 (A): CB 21.011 21.011 20.387 0.624 RESID 127 (A): H 8.408 8.408 8.039 0.369 RESID 128 (C): N 115.816 115.816 116.763 -0.947 RESID 128 (C): HA 5.405 5.405 4.690 0.715 RESID 128 (C): CA 49.138 49.138 58.705 -9.567 RESID 128 (C): CB 33.728 33.728 31.500 2.228 RESID 128 (C): H 8.764 8.764 8.440 0.324 RESID 129 (M): N 126.078 126.078 119.582 6.496 RESID 129 (M): HA 5.485 5.485 4.921 0.564 RESID 129 (M): CA 51.630 51.630 55.168 -3.538 RESID 129 (M): CB 35.308 35.308 37.770 -2.462 RESID 129 (M): H 9.366 9.366 9.192 0.174 RESID 130 (T): N 123.706 123.706 119.207 4.499 RESID 130 (T): HA 5.177 5.177 4.744 0.433 RESID 130 (T): CA 59.260 59.260 61.806 -2.546 RESID 130 (T): CB 68.549 68.549 71.897 -3.348 RESID 130 (T): H 8.903 8.903 8.402 0.501 RESID 131 (T): N 123.644 123.644 124.032 -0.388 RESID 131 (T): HA 5.110 5.110 5.117 -0.007 RESID 131 (T): CA 58.370 58.370 61.715 -3.345 RESID 131 (T): CB 66.519 66.519 69.266 -2.747 RESID 131 (T): H 9.284 9.284 8.588 0.696 RESID 132 (L): N 128.424 128.424 128.420 0.004 RESID 132 (L): HA 4.749 4.749 4.852 -0.103 RESID 132 (L): CA 51.916 51.916 53.718 -1.802 RESID 132 (L): CB 40.734 40.734 45.557 -4.823 RESID 132 (L): H 9.132 9.132 8.992 0.140 RESID 133 (V): N 126.950 126.950 124.433 2.517 RESID 133 (V): HA 4.073 4.073 4.442 -0.369 RESID 133 (V): CA 60.262 60.262 61.484 -1.222 RESID 133 (V): CB 29.588 29.588 33.182 -3.594 RESID 133 (V): H 8.781 8.781 8.372 0.409 RESID 134 (T): N 115.286 115.286 121.388 -6.102 RESID 134 (T): HA 4.473 4.473 4.562 -0.089 RESID 134 (T): CA 58.340 58.340 61.381 -3.041 RESID 134 (T): CB 66.590 66.590 69.903 -3.313 RESID 134 (T): H 7.870 7.870 8.022 -0.152 RESID 135 (V): N 121.196 121.196 120.092 1.104 RESID 135 (V): HA 4.291 4.291 3.916 0.375 RESID 135 (V): CA 58.549 58.549 64.089 -5.540 RESID 135 (V): CB 30.204 30.204 31.416 -1.212 RESID 135 (V): H 8.142 8.142 8.327 -0.185 RESID 136 (E): N 123.911 123.911 121.917 1.994 RESID 136 (E): HA 4.322 4.322 4.189 0.133 RESID 136 (E): CA 53.456 53.456 56.748 -3.292 RESID 136 (E): CB 32.388 32.388 30.027 2.361 RESID 136 (E): H 8.424 8.424 8.138 0.286 RESID 137 (A): N 124.105 124.105 128.391 -4.286 RESID 137 (A): HA 4.288 4.288 4.576 -0.288 RESID 137 (A): CA 49.707 49.707 51.854 -2.147 RESID 137 (A): CB 16.293 16.293 19.955 -3.662 RESID 137 (A): H 8.292 8.292 8.284 0.008 RESID 138 (E): N 117.459 117.459 123.277 -5.818 RESID 138 (E): HA 4.262 4.262 4.134 0.128 RESID 138 (E): CA 53.603 53.603 57.479 -3.876 RESID 138 (E): CB 26.856 26.856 29.814 -2.958 RESID 138 (E): H 8.137 8.137 8.733 -0.596 RESID 139 (Y): N 119.908 119.908 122.272 -2.364 RESID 139 (Y): HA 4.796 4.796 4.895 -0.099 RESID 139 (Y): CA 52.684 52.684 53.642 -0.958 RESID 139 (Y): CB 35.389 35.389 38.470 -3.081 RESID 139 (Y): H 7.916 7.916 7.821 0.095 RESID 140 (P): HA 4.340 4.340 4.501 -0.161 RESID 140 (P): CA 60.669 60.669 63.158 -2.489 RESID 140 (P): CB 28.512 28.512 30.723 -2.211 RESID 141 (F): N 117.257 117.257 124.154 -6.897 RESID 141 (F): HA 4.603 4.603 4.358 0.245 RESID 141 (F): CA 54.567 54.567 58.155 -3.588 RESID 141 (F): CB 35.676 35.676 40.263 -4.587 RESID 141 (F): H 7.755 7.755 8.102 -0.347 RESID 142 (N): N 118.560 118.560 118.377 0.183 RESID 142 (N): HA 4.655 4.655 4.722 -0.067 RESID 142 (N): CA 50.310 50.310 53.280 -2.970 RESID 142 (N): CB 35.355 35.355 40.049 -4.694 RESID 142 (N): H 8.101 8.101 8.237 -0.136 RESID 143 (Q): N 119.234 119.234 123.771 -4.537 RESID 143 (Q): HA 4.379 4.379 4.483 -0.104 RESID 143 (Q): CA 52.922 52.922 55.781 -2.859 RESID 143 (Q): CB 26.499 26.499 28.477 -1.978 RESID 143 (Q): H 8.222 8.222 8.623 -0.401 RESID 144 (S): N 117.221 117.221 120.503 -3.282 RESID 144 (S): HA 4.830 4.830 4.617 0.213 RESID 144 (S): CA 53.218 53.218 57.475 -4.258 RESID 144 (S): CB 60.633 60.633 63.597 -2.965 RESID 144 (S): H 8.248 8.248 8.584 -0.336 RESID 145 (P): HA 4.574 4.574 4.559 0.015 RESID 145 (P): CA 60.040 60.040 62.878 -2.838 RESID 145 (P): CB 29.313 29.313 30.775 -1.462 RESID 146 (V): N 120.628 120.628 120.648 -0.020 RESID 146 (V): HA 4.304 4.304 4.468 -0.164 RESID 146 (V): CA 58.340 58.340 60.151 -1.811 RESID 146 (V): CB 30.060 30.060 35.281 -5.221 RESID 146 (V): H 8.330 8.330 7.702 0.628 RESID 147 (V): N 116.972 116.972 117.221 -0.249 RESID 147 (V): HA 5.704 5.704 4.816 0.888 RESID 147 (V): H 9.040 9.040 8.072 0.968 RESID 148 (T): N 107.103 107.103 110.477 -3.374 RESID 148 (T): HA 4.906 4.906 4.670 0.236 RESID 148 (T): CA 58.020 58.020 61.312 -3.292 RESID 148 (T): CB 67.765 67.765 71.062 -3.297 RESID 148 (T): H 8.442 8.442 7.998 0.444 RESID 149 (R): N 120.370 120.370 127.699 -7.329 RESID 149 (R): HA 5.631 5.631 4.980 0.651 RESID 149 (R): CA 51.979 51.979 55.342 -3.363 RESID 149 (R): CB 33.261 33.261 32.436 0.825 RESID 149 (R): H 7.623 7.623 8.497 -0.874 RESID 150 (S): N 113.789 113.789 119.306 -5.517 RESID 150 (S): HA 4.790 4.790 4.725 0.065 RESID 150 (S): CA 54.647 54.647 56.448 -1.801 RESID 150 (S): CB 63.412 63.412 65.886 -2.474 RESID 150 (S): H 8.709 8.709 8.172 0.537 RESID 151 (C): N 120.824 120.824 120.094 0.730 RESID 151 (C): HA 5.141 5.141 4.526 0.615 RESID 151 (C): CA 55.095 55.095 58.827 -3.732 RESID 151 (C): CB 42.021 42.021 28.143 13.878 RESID 151 (C): H 8.473 8.473 8.649 -0.176 RESID 152 (S): N 115.253 115.253 114.752 0.501 RESID 152 (S): HA 4.834 4.834 4.690 0.144 RESID 152 (S): CA 54.771 54.771 57.366 -2.595 RESID 152 (S): CB 62.761 62.761 64.973 -2.212 RESID 152 (S): H 9.052 9.052 8.756 0.296 RESID 153 (S): N 120.787 120.787 120.623 0.164 RESID 153 (S): HA 4.930 4.930 4.721 0.209 RESID 153 (S): CA 55.479 55.479 58.083 -2.604 RESID 153 (S): CB 61.137 61.137 62.941 -1.804 RESID 153 (S): H 8.783 8.783 8.851 -0.068 RESID 154 (S): N 117.808 117.808 116.132 1.676 RESID 154 (S): HA 4.555 4.555 4.647 -0.092 RESID 154 (S): CA 54.084 54.084 57.756 -3.672 RESID 154 (S): CB 60.141 60.141 63.510 -3.369 RESID 154 (S): H 8.300 8.300 7.535 0.765 RESID 155 (C): N 125.978 125.978 125.831 0.147 RESID 155 (C): HA 4.372 4.372 4.373 -0.001 RESID 155 (C): CA 55.638 55.638 60.037 -4.399 RESID 155 (C): CB 37.300 37.300 25.272 12.028 RESID 155 (C): H 8.668 8.668 8.945 -0.277 RESID 156 (V): N 129.527 129.527 125.632 3.895 RESID 156 (V): HA 4.165 4.165 4.664 -0.499 RESID 156 (V): CA 58.943 58.943 60.208 -1.265 RESID 156 (V): CB 30.381 30.381 34.539 -4.158 RESID 156 (V): H 8.239 8.239 8.052 0.187 RESID 157 (A): N 130.280 130.280 121.670 8.610 RESID 157 (A): HA 4.142 4.142 4.707 -0.565 RESID 157 (A): CA 49.047 49.047 51.308 -2.261 RESID 157 (A): CB 16.567 16.567 20.647 -4.080 RESID 157 (A): H 8.414 8.414 8.115 0.299 RESID 158 (T): N 115.127 115.127 112.511 2.616 RESID 158 (T): HA 4.214 4.214 4.346 -0.132 RESID 158 (T): CA 59.207 59.207 61.403 -2.196 RESID 158 (T): CB 66.814 66.814 69.455 -2.641 RESID 158 (T): H 8.219 8.219 8.198 0.021 RESID 159 (D): N 125.274 125.274 119.813 5.461 RESID 159 (D): HA 4.858 4.858 4.677 0.181 RESID 159 (D): CA 49.315 49.315 52.522 -3.207 RESID 159 (D): CB 38.260 38.260 40.065 -1.805 RESID 159 (D): H 8.548 8.548 8.318 0.230 RESID 160 (P): HA 4.380 4.380 4.343 0.037 RESID 160 (P): CA 61.319 61.319 63.885 -2.566 RESID 160 (P): CB 29.002 29.002 31.962 -2.960 RESID 161 (D): N 116.981 116.981 118.352 -1.371 RESID 161 (D): HA 4.709 4.709 4.529 0.180 RESID 161 (D): CA 51.383 51.383 55.153 -3.770 RESID 161 (D): CB 37.609 37.609 40.985 -3.376 RESID 161 (D): H 8.402 8.402 7.976 0.426 RESID 162 (S): N 115.678 115.678 111.511 4.167 RESID 162 (S): HA 4.477 4.477 4.030 0.447 RESID 162 (S): CA 55.371 55.371 59.410 -4.040 RESID 162 (S): CB 60.763 60.763 62.203 -1.440 RESID 162 (S): H 7.865 7.865 8.144 -0.279 RESID 163 (I): N 122.425 122.425 121.683 0.742 RESID 163 (I): HA 4.190 4.190 4.004 0.186 RESID 163 (I): CA 58.539 58.539 62.367 -3.828 RESID 163 (I): CB 35.563 35.563 35.112 0.451 RESID 163 (I): H 8.098 8.098 8.188 -0.090 RESID 164 (G): N 112.830 112.830 114.513 -1.683 RESID 164 (G): CA 42.342 42.342 45.936 -3.594 RESID 164 (G): H 8.564 8.564 8.119 0.445 RESID 165 (A): N 123.606 123.606 122.947 0.659 RESID 165 (A): HA 4.318 4.318 3.942 0.376 RESID 165 (A): CA 49.188 49.188 52.527 -3.339 RESID 165 (A): CB 16.158 16.158 17.893 -1.735 RESID 165 (A): H 7.901 7.901 8.144 -0.243 RESID 166 (A): N 122.736 122.736 120.051 2.685 RESID 166 (A): HA 4.232 4.232 4.093 0.139 RESID 166 (A): CA 49.778 49.778 53.232 -3.454 RESID 166 (A): CB 16.171 16.171 19.356 -3.185 RESID 166 (A): H 8.243 8.243 8.120 0.123 RESID 167 (H): N 114.237 114.237 115.421 -1.184 RESID 167 (H): HA 4.987 4.987 4.694 0.293 RESID 167 (H): CA 51.148 51.148 54.859 -3.711 RESID 167 (H): CB 27.221 27.221 30.496 -3.275 RESID 167 (H): H 7.931 7.931 7.699 0.232 RESID 168 (L): N 123.034 123.034 126.001 -2.967 RESID 168 (L): HA 4.480 4.480 4.357 0.123 RESID 168 (L): CA 52.044 52.044 55.164 -3.120 RESID 168 (L): CB 40.719 40.719 42.176 -1.457 RESID 168 (L): H 8.371 8.371 8.708 -0.337 RESID 169 (I): N 121.493 121.493 125.181 -3.688 RESID 169 (I): HA 4.907 4.907 4.770 0.137 RESID 169 (I): CA 56.856 56.856 59.266 -2.410 RESID 169 (I): CB 37.464 37.464 37.638 -0.173 RESID 169 (I): H 8.097 8.097 8.072 0.025 RESID 170 (F): N 125.500 125.500 127.607 -2.107 RESID 170 (F): HA 4.930 4.930 4.788 0.142 RESID 170 (F): CA 52.803 52.803 56.867 -4.064 RESID 170 (F): CB 38.773 38.773 42.061 -3.288 RESID 170 (F): H 9.246 9.246 9.029 0.217 RESID 171 (C): N 118.630 118.630 119.122 -0.492 RESID 171 (C): HA 5.361 5.361 5.475 -0.114 RESID 171 (C): CA 49.869 49.869 55.380 -5.511 RESID 171 (C): CB 42.371 42.371 29.465 12.906 RESID 171 (C): H 8.577 8.577 8.445 0.132 RESID 172 (C): N 118.255 118.255 115.700 2.555 RESID 172 (C): HA 4.459 4.459 4.720 -0.261 RESID 172 (C): CA 51.892 51.892 57.811 -5.919 RESID 172 (C): CB 41.131 41.131 29.293 11.838 RESID 172 (C): H 8.679 8.679 8.418 0.261 RESID 173 (F): N 119.428 119.428 119.621 -0.193 RESID 173 (F): HA 5.148 5.148 4.877 0.271 RESID 173 (F): CA 55.243 55.243 58.135 -2.892 RESID 173 (F): CB 37.440 37.440 39.520 -2.080 RESID 173 (F): H 8.810 8.810 8.668 0.142 RESID 174 (R): N 119.247 119.247 119.726 -0.479 RESID 174 (R): HA 4.774 4.774 4.635 0.139 RESID 174 (R): CA 51.136 51.136 54.667 -3.531 RESID 174 (R): CB 31.229 31.229 33.634 -2.405 RESID 174 (R): H 7.450 7.450 7.803 -0.353 RESID 175 (D): N 119.844 119.844 123.958 -4.114 RESID 175 (D): HA 4.846 4.846 4.853 -0.007 RESID 175 (D): CA 52.514 52.514 55.002 -2.487 RESID 175 (D): CB 38.535 38.535 40.612 -2.077 RESID 175 (D): H 8.290 8.290 8.624 -0.334 RESID 176 (L): N 114.448 114.448 118.394 -3.946 RESID 176 (L): HA 3.344 3.344 3.791 -0.447 RESID 176 (L): CA 52.139 52.139 55.149 -3.010 RESID 176 (L): CB 33.886 33.886 38.910 -5.024 RESID 176 (L): H 9.298 9.298 8.381 0.917 RESID 177 (C): N 112.101 112.101 115.600 -3.499 RESID 177 (C): HA 4.547 4.547 4.207 0.340 RESID 177 (C): CA 53.532 53.532 60.248 -6.716 RESID 177 (C): CB 41.582 41.582 27.131 14.451 RESID 177 (C): H 7.834 7.834 7.967 -0.133 RESID 178 (N): N 122.157 122.157 118.947 3.210 RESID 178 (N): HA 4.778 4.778 4.803 -0.025 RESID 178 (N): CA 49.564 49.564 52.331 -2.767 RESID 178 (N): CB 33.138 33.138 40.298 -7.160 RESID 178 (N): H 9.014 9.014 7.946 1.068 RESID 179 (S): N 109.444 109.444 118.387 -8.943 RESID 179 (S): HA 3.945 3.945 4.044 -0.099 RESID 179 (S): CA 55.092 55.092 59.793 -4.701 RESID 179 (S): CB 59.118 59.118 63.529 -4.411 RESID 179 (S): H 7.482 7.482 8.602 -1.120 RESID 180 (E): N 120.035 120.035 121.073 -1.038 RESID 180 (E): HA 4.359 4.359 4.194 0.165 RESID 180 (E): CA 52.226 52.226 56.453 -4.227 RESID 180 (E): CB 28.439 28.439 30.152 -1.713 RESID 180 (E): H 7.936 7.936 8.027 -0.091 N HA C CA CB H RESID 101 (L): 3.821 0.026 ----- -2.828 -0.186 0.151 RESID 102 (K): -4.765 0.155 ----- -3.731 -4.207 -0.391 RESID 103 (C): -1.708 0.274 ----- -9.475 6.991 0.036 RESID 104 (Y): -1.222 0.465 ----- -2.171 -1.901 -0.561 RESID 105 (T): -3.544 -0.238 ----- -2.511 -0.279 1.268 RESID 106 (C): -15.089 0.066 ----- -3.150 14.152 0.094 RESID 107 (K): -1.546 0.187 ----- -4.413 -2.285 0.049 RESID 108 (E): 2.862 0.081 ----- -5.054 -5.420 -0.504 RESID 109 (P): ----- 0.131 ----- -3.676 -2.715 ----- RESID 110 (M): -0.921 0.052 ----- -2.494 -0.307 1.179 RESID 111 (T): -3.700 0.410 ----- -4.666 ----- -0.021 RESID 112 (S): -0.405 -0.470 ----- -0.459 -4.027 0.997 RESID 113 (A): -9.600 -0.242 ----- ----- ----- -0.231 RESID 114 (S): -3.486 0.126 ----- -3.052 -2.294 -0.200 RESID 115 (C): 4.535 0.838 ----- -6.253 15.201 -0.684 RESID 116 (R): -1.282 -0.222 ----- -3.586 -3.846 -0.270 RESID 117 (T): 3.694 -0.312 ----- 0.078 -6.612 0.098 RESID 118 (I): 3.840 0.164 ----- -1.868 -2.525 0.314 RESID 119 (T): 3.083 -0.163 ----- -2.293 -4.053 0.174 RESID 120 (R): 1.743 -0.167 ----- -2.312 -3.871 0.072 RESID 121 (C): 0.834 0.463 ----- -10.300 5.681 0.111 RESID 122 (K): -2.252 -0.092 ----- -2.441 -4.657 0.259 RESID 123 (P): ----- -0.060 ----- -1.911 -3.246 ----- RESID 124 (E): -4.387 0.015 ----- -2.820 -3.238 0.499 RESID 125 (D): 0.359 -0.130 ----- -1.992 -4.843 0.226 RESID 126 (T): 0.978 -0.076 ----- -4.558 -3.182 0.098 RESID 127 (A): 0.669 0.499 ----- -1.858 0.624 0.369 RESID 128 (C): -0.947 0.715 ----- -9.567 2.228 0.324 RESID 129 (M): 6.496 0.564 ----- -3.538 -2.462 0.174 RESID 130 (T): 4.499 0.433 ----- -2.546 -3.348 0.501 RESID 131 (T): -0.388 -0.007 ----- -3.345 -2.747 0.696 RESID 132 (L): 0.004 -0.103 ----- -1.802 -4.823 0.140 RESID 133 (V): 2.517 -0.369 ----- -1.222 -3.594 0.409 RESID 134 (T): -6.102 -0.089 ----- -3.041 -3.313 -0.152 RESID 135 (V): 1.104 0.375 ----- -5.540 -1.212 -0.185 RESID 136 (E): 1.994 0.133 ----- -3.292 2.361 0.286 RESID 137 (A): -4.286 -0.288 ----- -2.147 -3.662 0.008 RESID 138 (E): -5.818 0.128 ----- -3.876 -2.958 -0.596 RESID 139 (Y): -2.364 -0.099 ----- -0.958 -3.081 0.095 RESID 140 (P): ----- -0.161 ----- -2.489 -2.211 ----- RESID 141 (F): -6.897 0.245 ----- -3.588 -4.587 -0.347 RESID 142 (N): 0.183 -0.067 ----- -2.970 -4.694 -0.136 RESID 143 (Q): -4.537 -0.104 ----- -2.859 -1.978 -0.401 RESID 144 (S): -3.282 0.213 ----- -4.258 -2.965 -0.336 RESID 145 (P): ----- 0.015 ----- -2.838 -1.462 ----- RESID 146 (V): -0.020 -0.164 ----- -1.811 -5.221 0.628 RESID 147 (V): -0.249 0.888 ----- ----- ----- 0.968 RESID 148 (T): -3.374 0.236 ----- -3.292 -3.297 0.444 RESID 149 (R): -7.329 0.651 ----- -3.363 0.825 -0.874 RESID 150 (S): -5.517 0.065 ----- -1.801 -2.474 0.537 RESID 151 (C): 0.730 0.615 ----- -3.732 13.878 -0.176 RESID 152 (S): 0.501 0.144 ----- -2.595 -2.212 0.296 RESID 153 (S): 0.164 0.209 ----- -2.604 -1.804 -0.068 RESID 154 (S): 1.676 -0.092 ----- -3.672 -3.369 0.765 RESID 155 (C): 0.147 -0.001 ----- -4.399 12.028 -0.277 RESID 156 (V): 3.895 -0.499 ----- -1.265 -4.158 0.187 RESID 157 (A): 8.610 -0.565 ----- -2.261 -4.080 0.299 RESID 158 (T): 2.616 -0.132 ----- -2.196 -2.641 0.021 RESID 159 (D): 5.461 0.181 ----- -3.207 -1.805 0.230 RESID 160 (P): ----- 0.037 ----- -2.566 -2.960 ----- RESID 161 (D): -1.371 0.180 ----- -3.770 -3.376 0.426 RESID 162 (S): 4.167 0.447 ----- -4.040 -1.440 -0.279 RESID 163 (I): 0.742 0.186 ----- -3.828 0.451 -0.090 RESID 164 (G): -1.683 ----- ----- -3.594 ----- 0.445 RESID 165 (A): 0.659 0.376 ----- -3.339 -1.735 -0.243 RESID 166 (A): 2.685 0.139 ----- -3.454 -3.185 0.123 RESID 167 (H): -1.184 0.293 ----- -3.711 -3.275 0.232 RESID 168 (L): -2.967 0.123 ----- -3.120 -1.457 -0.337 RESID 169 (I): -3.688 0.137 ----- -2.410 -0.173 0.025 RESID 170 (F): -2.107 0.142 ----- -4.064 -3.288 0.217 RESID 171 (C): -0.492 -0.114 ----- -5.511 12.906 0.132 RESID 172 (C): 2.555 -0.261 ----- -5.919 11.838 0.261 RESID 173 (F): -0.193 0.271 ----- -2.892 -2.080 0.142 RESID 174 (R): -0.479 0.139 ----- -3.531 -2.405 -0.353 RESID 175 (D): -4.114 -0.007 ----- -2.487 -2.077 -0.334 RESID 176 (L): -3.946 -0.447 ----- -3.010 -5.024 0.917 RESID 177 (C): -3.499 0.340 ----- -6.716 14.451 -0.133 RESID 178 (N): 3.210 -0.025 ----- -2.767 -7.160 1.068 RESID 179 (S): -8.943 -0.099 ----- -4.701 -4.411 -1.120 RESID 180 (E): -1.038 0.165 ----- -4.227 -1.713 -0.091 DATA CS_STAT_INFO N RMS: 3.962 ppm Count: 75 Average Difference: 0.796 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 81 Average Difference: -0.084 +/- 0.292 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: 3.832 ppm Count: 78 Average Difference: 3.404 +/- 1.770 ppm DATA CS_STAT_INFO CB RMS: 5.235 ppm Count: 76 Average Difference: 1.000 +/- 5.173 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 75 Average Difference: -0.101 +/- 0.453 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.625 1.237 RESID 101 (L): HA 4.634 4.634 4.654 -0.020 RESID 101 (L): CA 51.876 51.876 54.726 -2.850 RESID 101 (L): CB 42.021 42.021 42.405 -0.384 RESID 101 (L): H 8.754 8.754 8.700 0.054 RESID 102 (K): N 121.006 121.006 125.495 -4.489 RESID 102 (K): HA 5.261 5.261 5.146 0.115 RESID 102 (K): CA 51.592 51.592 55.400 -3.808 RESID 102 (K): CB 32.019 32.019 36.289 -4.271 RESID 102 (K): H 7.879 7.879 8.309 -0.430 RESID 103 (C): N 117.708 117.708 119.733 -2.025 RESID 103 (C): HA 4.946 4.946 4.675 0.271 RESID 103 (C): CA 48.998 48.998 58.080 -9.082 RESID 103 (C): CB 38.912 38.912 32.186 6.726 RESID 103 (C): H 8.427 8.427 8.450 -0.023 RESID 104 (Y): N 121.098 121.098 120.054 1.044 RESID 104 (Y): HA 5.136 5.136 4.864 0.272 RESID 104 (Y): CA 55.542 55.542 57.837 -2.295 RESID 104 (Y): CB 34.783 34.783 37.205 -2.422 RESID 104 (Y): H 8.442 8.442 9.063 -0.621 RESID 105 (T): N 110.634 110.634 114.444 -3.810 RESID 105 (T): HA 4.624 4.624 4.860 -0.236 RESID 105 (T): CA 57.375 57.375 60.386 -3.011 RESID 105 (T): CB 70.082 70.082 70.849 -0.767 RESID 105 (T): H 9.312 9.312 8.215 1.097 RESID 106 (C): N 109.134 109.134 124.154 -15.020 RESID 106 (C): HA 4.842 4.842 4.817 0.025 RESID 106 (C): CA 54.234 54.234 57.043 -2.809 RESID 106 (C): CB 43.098 43.098 29.326 13.772 RESID 106 (C): H 8.260 8.260 8.901 -0.641 RESID 107 (K): N 120.821 120.821 121.198 -0.377 RESID 107 (K): HA 4.368 4.368 4.154 0.214 RESID 107 (K): CA 54.209 54.209 57.786 -3.577 RESID 107 (K): CB 30.567 30.567 32.686 -2.119 RESID 107 (K): H 8.624 8.624 8.604 0.020 RESID 108 (E): N 118.533 118.533 117.959 0.574 RESID 108 (E): HA 4.728 4.728 4.617 0.111 RESID 108 (E): CA 49.712 49.712 54.452 -4.739 RESID 108 (E): CB 27.002 27.002 32.352 -5.350 RESID 108 (E): H 7.627 7.627 8.035 -0.408 RESID 109 (P): HA 4.557 4.557 4.423 0.134 RESID 109 (P): CA 59.633 59.633 63.282 -3.649 RESID 109 (P): CB 28.572 28.572 31.213 -2.641 RESID 110 (M): N 122.942 122.942 123.580 -0.638 RESID 110 (M): HA 4.827 4.827 4.702 0.125 RESID 110 (M): CA 51.502 51.502 54.253 -2.751 RESID 110 (M): CB 34.636 34.636 36.315 -1.679 RESID 110 (M): H 9.017 9.017 7.906 1.111 RESID 111 (T): N 110.441 110.441 120.455 -10.014 RESID 111 (T): HA 4.534 4.534 4.257 0.277 RESID 111 (T): CA 59.025 59.025 63.802 -4.777 RESID 111 (T): H 8.282 8.282 8.639 -0.357 RESID 112 (S): N 115.495 115.495 120.469 -4.974 RESID 112 (S): HA 3.890 3.890 4.641 -0.751 RESID 112 (S): CA 57.930 57.930 57.220 0.710 RESID 112 (S): CB 59.493 59.493 64.520 -5.027 RESID 112 (S): H 8.739 8.739 7.898 0.841 RESID 113 (A): N 119.080 119.080 123.429 -4.349 RESID 113 (A): HA 4.015 4.015 4.204 -0.189 RESID 113 (A): H 8.374 8.374 8.387 -0.013 RESID 114 (S): N 110.843 110.843 110.546 0.297 RESID 114 (S): HA 4.515 4.515 4.375 0.140 RESID 114 (S): CA 55.891 55.891 58.113 -2.222 RESID 114 (S): CB 61.376 61.376 63.077 -1.700 RESID 114 (S): H 7.561 7.561 7.769 -0.208 RESID 115 (C): N 124.537 124.537 125.739 -1.202 RESID 115 (C): HA 5.081 5.081 4.553 0.528 RESID 115 (C): CA 53.227 53.227 58.972 -5.745 RESID 115 (C): CB 41.064 41.064 25.016 16.048 RESID 115 (C): H 7.576 7.576 8.834 -1.258 RESID 116 (R): N 121.872 121.872 121.071 0.801 RESID 116 (R): HA 4.495 4.495 5.005 -0.510 RESID 116 (R): CA 51.903 51.903 54.710 -2.807 RESID 116 (R): CB 28.608 28.608 31.205 -2.597 RESID 116 (R): H 7.869 7.869 7.385 0.484 RESID 117 (T): N 119.541 119.541 117.431 2.110 RESID 117 (T): HA 4.311 4.311 4.645 -0.334 RESID 117 (T): CA 61.472 61.472 60.888 0.584 RESID 117 (T): CB 65.543 65.543 71.869 -6.326 RESID 117 (T): H 8.309 8.309 8.332 -0.023 RESID 118 (I): N 129.953 129.953 126.264 3.689 RESID 118 (I): HA 3.924 3.924 3.891 0.033 RESID 118 (I): CA 60.351 60.351 62.261 -1.910 RESID 118 (I): CB 34.735 34.735 36.850 -2.115 RESID 118 (I): H 8.949 8.949 8.684 0.265 RESID 119 (T): N 126.753 126.753 123.433 3.320 RESID 119 (T): HA 4.475 4.475 4.629 -0.154 RESID 119 (T): CA 58.200 58.200 60.698 -2.498 RESID 119 (T): CB 67.794 67.794 71.751 -3.957 RESID 119 (T): H 8.711 8.711 8.803 -0.092 RESID 120 (R): N 126.298 126.298 124.418 1.880 RESID 120 (R): HA 4.293 4.293 4.617 -0.324 RESID 120 (R): CA 53.380 53.380 55.629 -2.249 RESID 120 (R): CB 26.640 26.640 30.363 -3.723 RESID 120 (R): H 8.549 8.549 8.479 0.070 RESID 121 (C): N 125.959 125.959 124.764 1.195 RESID 121 (C): HA 4.774 4.774 4.283 0.491 RESID 121 (C): CA 48.887 48.887 59.222 -10.335 RESID 121 (C): CB 33.669 33.669 27.880 5.789 RESID 121 (C): H 8.747 8.747 8.596 0.151 RESID 122 (K): N 119.892 119.892 122.420 -2.528 RESID 122 (K): HA 4.489 4.489 4.546 -0.057 RESID 122 (K): CA 52.781 52.781 54.836 -2.055 RESID 122 (K): CB 27.458 27.458 31.646 -4.188 RESID 122 (K): H 8.576 8.576 8.470 0.106 RESID 123 (P): HA 4.249 4.249 4.323 -0.074 RESID 123 (P): CA 63.009 63.009 64.839 -1.830 RESID 123 (P): CB 28.688 28.688 32.189 -3.501 RESID 124 (E): N 112.877 112.877 118.455 -5.578 RESID 124 (E): HA 4.222 4.222 4.235 -0.013 RESID 124 (E): CA 54.020 54.020 56.888 -2.868 RESID 124 (E): CB 25.773 25.773 29.264 -3.491 RESID 124 (E): H 8.892 8.892 8.340 0.552 RESID 125 (D): N 120.983 120.983 119.826 1.157 RESID 125 (D): HA 4.514 4.514 4.652 -0.138 RESID 125 (D): CA 53.162 53.162 54.316 -1.154 RESID 125 (D): CB 37.075 37.075 41.889 -4.814 RESID 125 (D): H 7.675 7.675 7.525 0.150 RESID 126 (T): N 110.714 110.714 108.046 2.668 RESID 126 (T): HA 4.445 4.445 4.530 -0.085 RESID 126 (T): CA 57.795 57.795 62.349 -4.554 RESID 126 (T): CB 68.080 68.080 71.269 -3.189 RESID 126 (T): H 8.139 8.139 8.708 -0.569 RESID 127 (A): N 123.060 123.060 123.653 -0.593 RESID 127 (A): HA 4.969 4.969 4.420 0.549 RESID 127 (A): CA 47.826 47.826 49.763 -1.937 RESID 127 (A): CB 21.011 21.011 20.486 0.525 RESID 127 (A): H 8.408 8.408 7.912 0.496 RESID 128 (C): N 115.816 115.816 116.844 -1.028 RESID 128 (C): HA 5.405 5.405 4.684 0.721 RESID 128 (C): CA 49.138 49.138 59.082 -9.944 RESID 128 (C): CB 33.728 33.728 31.467 2.261 RESID 128 (C): H 8.764 8.764 8.493 0.271 RESID 129 (M): N 126.078 126.078 119.650 6.428 RESID 129 (M): HA 5.485 5.485 5.487 -0.002 RESID 129 (M): CA 51.630 51.630 54.226 -2.596 RESID 129 (M): CB 35.308 35.308 37.748 -2.440 RESID 129 (M): H 9.366 9.366 8.758 0.608 RESID 130 (T): N 123.706 123.706 118.652 5.054 RESID 130 (T): HA 5.177 5.177 4.923 0.254 RESID 130 (T): CA 59.260 59.260 61.865 -2.605 RESID 130 (T): CB 68.549 68.549 72.327 -3.778 RESID 130 (T): H 8.903 8.903 8.999 -0.096 RESID 131 (T): N 123.644 123.644 122.214 1.430 RESID 131 (T): HA 5.110 5.110 5.091 0.019 RESID 131 (T): CA 58.370 58.370 62.250 -3.880 RESID 131 (T): CB 66.519 66.519 69.860 -3.341 RESID 131 (T): H 9.284 9.284 8.690 0.594 RESID 132 (L): N 128.424 128.424 129.403 -0.979 RESID 132 (L): HA 4.749 4.749 4.795 -0.046 RESID 132 (L): CA 51.916 51.916 53.791 -1.875 RESID 132 (L): CB 40.734 40.734 46.280 -5.546 RESID 132 (L): H 9.132 9.132 8.594 0.538 RESID 133 (V): N 126.950 126.950 123.541 3.409 RESID 133 (V): HA 4.073 4.073 4.285 -0.212 RESID 133 (V): CA 60.262 60.262 61.434 -1.172 RESID 133 (V): CB 29.588 29.588 33.326 -3.738 RESID 133 (V): H 8.781 8.781 8.494 0.287 RESID 134 (T): N 115.286 115.286 124.756 -9.470 RESID 134 (T): HA 4.473 4.473 4.150 0.323 RESID 134 (T): CA 58.340 58.340 63.320 -4.980 RESID 134 (T): CB 66.590 66.590 68.416 -1.826 RESID 134 (T): H 7.870 7.870 8.712 -0.842 RESID 135 (V): N 121.196 121.196 127.864 -6.668 RESID 135 (V): HA 4.291 4.291 3.631 0.660 RESID 135 (V): CA 58.549 58.549 64.203 -5.654 RESID 135 (V): CB 30.204 30.204 31.366 -1.162 RESID 135 (V): H 8.142 8.142 8.572 -0.430 RESID 136 (E): N 123.911 123.911 116.599 7.312 RESID 136 (E): HA 4.322 4.322 4.016 0.306 RESID 136 (E): CA 53.456 53.456 58.020 -4.564 RESID 136 (E): CB 32.388 32.388 29.331 3.057 RESID 136 (E): H 8.424 8.424 8.249 0.175 RESID 137 (A): N 124.105 124.105 121.358 2.747 RESID 137 (A): HA 4.288 4.288 4.140 0.148 RESID 137 (A): CA 49.707 49.707 53.370 -3.663 RESID 137 (A): CB 16.293 16.293 19.523 -3.230 RESID 137 (A): H 8.292 8.292 7.546 0.746 RESID 138 (E): N 117.459 117.459 117.369 0.090 RESID 138 (E): HA 4.262 4.262 4.377 -0.115 RESID 138 (E): CA 53.603 53.603 55.070 -1.467 RESID 138 (E): CB 26.856 26.856 31.085 -4.229 RESID 138 (E): H 8.137 8.137 7.684 0.453 RESID 139 (Y): N 119.908 119.908 117.296 2.612 RESID 139 (Y): HA 4.796 4.796 4.502 0.294 RESID 139 (Y): CA 52.684 52.684 55.106 -2.422 RESID 139 (Y): CB 35.389 35.389 39.187 -3.798 RESID 139 (Y): H 7.916 7.916 8.237 -0.321 RESID 140 (P): HA 4.340 4.340 4.184 0.156 RESID 140 (P): CA 60.669 60.669 63.241 -2.572 RESID 140 (P): CB 28.512 28.512 31.067 -2.555 RESID 141 (F): N 117.257 117.257 124.704 -7.447 RESID 141 (F): HA 4.603 4.603 4.793 -0.191 RESID 141 (F): CA 54.567 54.567 56.428 -1.861 RESID 141 (F): CB 35.676 35.676 39.583 -3.907 RESID 141 (F): H 7.755 7.755 7.832 -0.077 RESID 142 (N): N 118.560 118.560 117.672 0.888 RESID 142 (N): HA 4.655 4.655 4.854 -0.199 RESID 142 (N): CA 50.310 50.310 53.561 -3.251 RESID 142 (N): CB 35.355 35.355 38.723 -3.368 RESID 142 (N): H 8.101 8.101 8.633 -0.532 RESID 143 (Q): N 119.234 119.234 119.791 -0.557 RESID 143 (Q): HA 4.379 4.379 4.316 0.063 RESID 143 (Q): CA 52.922 52.922 56.389 -3.467 RESID 143 (Q): CB 26.499 26.499 29.029 -2.530 RESID 143 (Q): H 8.222 8.222 8.226 -0.004 RESID 144 (S): N 117.221 117.221 114.773 2.448 RESID 144 (S): HA 4.830 4.830 4.405 0.425 RESID 144 (S): CA 53.218 53.218 58.037 -4.819 RESID 144 (S): CB 60.633 60.633 63.179 -2.546 RESID 144 (S): H 8.248 8.248 8.167 0.081 RESID 145 (P): HA 4.574 4.574 4.614 -0.040 RESID 145 (P): CA 60.040 60.040 63.067 -3.027 RESID 145 (P): CB 29.313 29.313 32.304 -2.991 RESID 146 (V): N 120.628 120.628 120.396 0.232 RESID 146 (V): HA 4.304 4.304 4.404 -0.100 RESID 146 (V): CA 58.340 58.340 59.675 -1.335 RESID 146 (V): CB 30.060 30.060 34.980 -4.920 RESID 146 (V): H 8.330 8.330 8.020 0.310 RESID 147 (V): N 116.972 116.972 121.759 -4.787 RESID 147 (V): HA 5.704 5.704 4.427 1.277 RESID 147 (V): H 9.040 9.040 8.628 0.412 RESID 148 (T): N 107.103 107.103 112.247 -5.144 RESID 148 (T): HA 4.906 4.906 4.685 0.221 RESID 148 (T): CA 58.020 58.020 61.038 -3.018 RESID 148 (T): CB 67.765 67.765 71.246 -3.481 RESID 148 (T): H 8.442 8.442 7.987 0.455 RESID 149 (R): N 120.370 120.370 128.854 -8.484 RESID 149 (R): HA 5.631 5.631 4.874 0.757 RESID 149 (R): CA 51.979 51.979 55.441 -3.462 RESID 149 (R): CB 33.261 33.261 32.559 0.702 RESID 149 (R): H 7.623 7.623 8.985 -1.362 RESID 150 (S): N 113.789 113.789 119.460 -5.671 RESID 150 (S): HA 4.790 4.790 4.803 -0.013 RESID 150 (S): CA 54.647 54.647 57.031 -2.384 RESID 150 (S): CB 63.412 63.412 66.047 -2.635 RESID 150 (S): H 8.709 8.709 8.193 0.516 RESID 151 (C): N 120.824 120.824 120.019 0.805 RESID 151 (C): HA 5.141 5.141 4.372 0.769 RESID 151 (C): CA 55.095 55.095 59.498 -4.403 RESID 151 (C): CB 42.021 42.021 27.290 14.731 RESID 151 (C): H 8.473 8.473 8.632 -0.159 RESID 152 (S): N 115.253 115.253 114.375 0.878 RESID 152 (S): HA 4.834 4.834 4.693 0.141 RESID 152 (S): CA 54.771 54.771 56.965 -2.194 RESID 152 (S): CB 62.761 62.761 65.135 -2.374 RESID 152 (S): H 9.052 9.052 8.871 0.181 RESID 153 (S): N 120.787 120.787 116.941 3.846 RESID 153 (S): HA 4.930 4.930 4.876 0.054 RESID 153 (S): CA 55.479 55.479 57.711 -2.232 RESID 153 (S): CB 61.137 61.137 63.310 -2.173 RESID 153 (S): H 8.783 8.783 8.539 0.244 RESID 154 (S): N 117.808 117.808 115.770 2.038 RESID 154 (S): HA 4.555 4.555 4.695 -0.140 RESID 154 (S): CA 54.084 54.084 57.871 -3.787 RESID 154 (S): CB 60.141 60.141 63.239 -3.098 RESID 154 (S): H 8.300 8.300 7.560 0.740 RESID 155 (C): N 125.978 125.978 125.292 0.686 RESID 155 (C): HA 4.372 4.372 4.353 0.019 RESID 155 (C): CA 55.638 55.638 59.548 -3.910 RESID 155 (C): CB 37.300 37.300 25.604 11.696 RESID 155 (C): H 8.668 8.668 8.822 -0.154 RESID 156 (V): N 129.527 129.527 127.849 1.678 RESID 156 (V): HA 4.165 4.165 4.245 -0.080 RESID 156 (V): CA 58.943 58.943 61.033 -2.090 RESID 156 (V): CB 30.381 30.381 36.111 -5.730 RESID 156 (V): H 8.239 8.239 8.305 -0.066 RESID 157 (A): N 130.280 130.280 127.930 2.350 RESID 157 (A): HA 4.142 4.142 4.609 -0.467 RESID 157 (A): CA 49.047 49.047 51.786 -2.740 RESID 157 (A): CB 16.567 16.567 20.702 -4.135 RESID 157 (A): H 8.414 8.414 8.304 0.110 RESID 158 (T): N 115.127 115.127 113.357 1.770 RESID 158 (T): HA 4.214 4.214 4.360 -0.146 RESID 158 (T): CA 59.207 59.207 61.943 -2.736 RESID 158 (T): CB 66.814 66.814 69.992 -3.178 RESID 158 (T): H 8.219 8.219 7.865 0.354 RESID 159 (D): N 125.274 125.274 125.639 -0.365 RESID 159 (D): HA 4.858 4.858 5.029 -0.171 RESID 159 (D): CA 49.315 49.315 51.336 -2.021 RESID 159 (D): CB 38.260 38.260 42.296 -4.036 RESID 159 (D): H 8.548 8.548 8.403 0.145 RESID 160 (P): HA 4.380 4.380 4.427 -0.047 RESID 160 (P): CA 61.319 61.319 64.006 -2.687 RESID 160 (P): CB 29.002 29.002 32.065 -3.063 RESID 161 (D): N 116.981 116.981 117.890 -0.909 RESID 161 (D): HA 4.709 4.709 4.671 0.038 RESID 161 (D): CA 51.383 51.383 54.175 -2.792 RESID 161 (D): CB 37.609 37.609 41.443 -3.834 RESID 161 (D): H 8.402 8.402 7.940 0.462 RESID 162 (S): N 115.678 115.678 112.567 3.111 RESID 162 (S): HA 4.477 4.477 4.244 0.233 RESID 162 (S): CA 55.371 55.371 58.365 -2.994 RESID 162 (S): CB 60.763 60.763 62.605 -1.842 RESID 162 (S): H 7.865 7.865 8.235 -0.370 RESID 163 (I): N 122.425 122.425 118.361 4.064 RESID 163 (I): HA 4.190 4.190 4.012 0.178 RESID 163 (I): CA 58.539 58.539 62.660 -4.121 RESID 163 (I): CB 35.563 35.563 38.230 -2.667 RESID 163 (I): H 8.098 8.098 7.832 0.266 RESID 164 (G): N 112.830 112.830 105.673 7.157 RESID 164 (G): CA 42.342 42.342 45.288 -2.946 RESID 164 (G): H 8.564 8.564 7.808 0.756 RESID 165 (A): N 123.606 123.606 120.843 2.763 RESID 165 (A): HA 4.318 4.318 3.903 0.415 RESID 165 (A): CA 49.188 49.188 52.772 -3.584 RESID 165 (A): CB 16.158 16.158 17.720 -1.562 RESID 165 (A): H 7.901 7.901 8.339 -0.438 RESID 166 (A): N 122.736 122.736 119.490 3.246 RESID 166 (A): HA 4.232 4.232 4.071 0.161 RESID 166 (A): CA 49.778 49.778 53.159 -3.381 RESID 166 (A): CB 16.171 16.171 19.139 -2.967 RESID 166 (A): H 8.243 8.243 8.390 -0.147 RESID 167 (H): N 114.237 114.237 114.350 -0.113 RESID 167 (H): HA 4.987 4.987 5.094 -0.107 RESID 167 (H): CA 51.148 51.148 55.639 -4.491 RESID 167 (H): CB 27.221 27.221 33.300 -6.079 RESID 167 (H): H 7.931 7.931 7.525 0.406 RESID 168 (L): N 123.034 123.034 123.712 -0.678 RESID 168 (L): HA 4.480 4.480 4.758 -0.278 RESID 168 (L): CA 52.044 52.044 54.713 -2.669 RESID 168 (L): CB 40.719 40.719 46.174 -5.455 RESID 168 (L): H 8.371 8.371 8.431 -0.060 RESID 169 (I): N 121.493 121.493 123.978 -2.485 RESID 169 (I): HA 4.907 4.907 4.788 0.119 RESID 169 (I): CA 56.856 56.856 60.587 -3.731 RESID 169 (I): CB 37.464 37.464 37.931 -0.467 RESID 169 (I): H 8.097 8.097 8.420 -0.323 RESID 170 (F): N 125.500 125.500 127.449 -1.949 RESID 170 (F): HA 4.930 4.930 4.759 0.171 RESID 170 (F): CA 52.803 52.803 58.080 -5.277 RESID 170 (F): CB 38.773 38.773 42.654 -3.881 RESID 170 (F): H 9.246 9.246 8.680 0.566 RESID 171 (C): N 118.630 118.630 114.790 3.840 RESID 171 (C): HA 5.361 5.361 5.483 -0.122 RESID 171 (C): CA 49.869 49.869 56.230 -6.361 RESID 171 (C): CB 42.371 42.371 30.296 12.075 RESID 171 (C): H 8.577 8.577 8.323 0.254 RESID 172 (C): N 118.255 118.255 114.682 3.573 RESID 172 (C): HA 4.459 4.459 4.709 -0.250 RESID 172 (C): CA 51.892 51.892 58.316 -6.424 RESID 172 (C): CB 41.131 41.131 28.755 12.376 RESID 172 (C): H 8.679 8.679 8.542 0.137 RESID 173 (F): N 119.428 119.428 119.518 -0.090 RESID 173 (F): HA 5.148 5.148 4.857 0.291 RESID 173 (F): CA 55.243 55.243 58.038 -2.795 RESID 173 (F): CB 37.440 37.440 39.697 -2.256 RESID 173 (F): H 8.810 8.810 8.620 0.190 RESID 174 (R): N 119.247 119.247 119.667 -0.420 RESID 174 (R): HA 4.774 4.774 4.626 0.148 RESID 174 (R): CA 51.136 51.136 54.794 -3.658 RESID 174 (R): CB 31.229 31.229 33.809 -2.580 RESID 174 (R): H 7.450 7.450 7.819 -0.369 RESID 175 (D): N 119.844 119.844 123.275 -3.431 RESID 175 (D): HA 4.846 4.846 4.855 -0.009 RESID 175 (D): CA 52.514 52.514 55.065 -2.551 RESID 175 (D): CB 38.535 38.535 40.448 -1.913 RESID 175 (D): H 8.290 8.290 8.604 -0.314 RESID 176 (L): N 114.448 114.448 118.016 -3.568 RESID 176 (L): HA 3.344 3.344 3.768 -0.424 RESID 176 (L): CA 52.139 52.139 55.044 -2.905 RESID 176 (L): CB 33.886 33.886 38.851 -4.965 RESID 176 (L): H 9.298 9.298 8.301 0.997 RESID 177 (C): N 112.101 112.101 115.418 -3.317 RESID 177 (C): HA 4.547 4.547 4.220 0.328 RESID 177 (C): CA 53.532 53.532 60.127 -6.596 RESID 177 (C): CB 41.582 41.582 27.090 14.492 RESID 177 (C): H 7.834 7.834 8.119 -0.285 RESID 178 (N): N 122.157 122.157 116.131 6.026 RESID 178 (N): HA 4.778 4.778 4.685 0.093 RESID 178 (N): CA 49.564 49.564 52.472 -2.908 RESID 178 (N): CB 33.138 33.138 40.133 -6.995 RESID 178 (N): H 9.014 9.014 7.922 1.092 RESID 179 (S): N 109.444 109.444 114.231 -4.787 RESID 179 (S): HA 3.945 3.945 4.444 -0.499 RESID 179 (S): CA 55.092 55.092 59.102 -4.010 RESID 179 (S): CB 59.118 59.118 63.102 -3.984 RESID 179 (S): H 7.482 7.482 8.511 -1.029 RESID 180 (E): N 120.035 120.035 124.542 -4.507 RESID 180 (E): HA 4.359 4.359 4.469 -0.110 RESID 180 (E): CA 52.226 52.226 56.108 -3.882 RESID 180 (E): CB 28.439 28.439 32.569 -4.130 RESID 180 (E): H 7.936 7.936 8.341 -0.405 N HA C CA CB H RESID 102 (K): -4.489 0.115 ----- -3.808 -4.271 -0.430 RESID 103 (C): -2.025 0.271 ----- -9.082 6.726 -0.023 RESID 104 (Y): 1.044 0.272 ----- -2.295 -2.422 -0.621 RESID 105 (T): -3.810 -0.236 ----- -3.011 -0.767 1.097 RESID 106 (C): -15.020 0.025 ----- -2.809 13.772 -0.641 RESID 107 (K): -0.377 0.214 ----- -3.577 -2.119 0.020 RESID 108 (E): 0.574 0.111 ----- -4.739 -5.350 -0.408 RESID 109 (P): ----- 0.134 ----- -3.649 -2.641 ----- RESID 110 (M): -0.638 0.125 ----- -2.751 -1.679 1.111 RESID 111 (T): -10.014 0.277 ----- -4.777 ----- -0.357 RESID 112 (S): -4.974 -0.751 ----- 0.710 -5.027 0.841 RESID 113 (A): -4.349 -0.189 ----- ----- ----- -0.013 RESID 114 (S): 0.297 0.140 ----- -2.222 -1.700 -0.208 RESID 115 (C): -1.202 0.528 ----- -5.745 16.048 -1.258 RESID 116 (R): 0.801 -0.510 ----- -2.807 -2.597 0.484 RESID 117 (T): 2.110 -0.334 ----- 0.584 -6.326 -0.023 RESID 118 (I): 3.689 0.033 ----- -1.910 -2.115 0.265 RESID 119 (T): 3.320 -0.154 ----- -2.498 -3.957 -0.092 RESID 120 (R): 1.880 -0.324 ----- -2.249 -3.723 0.070 RESID 121 (C): 1.195 0.491 ----- -10.335 5.789 0.151 RESID 122 (K): -2.528 -0.057 ----- -2.055 -4.188 0.106 RESID 123 (P): ----- -0.074 ----- -1.830 -3.501 ----- RESID 124 (E): -5.578 -0.013 ----- -2.868 -3.491 0.552 RESID 125 (D): 1.157 -0.138 ----- -1.154 -4.814 0.150 RESID 126 (T): 2.668 -0.085 ----- -4.554 -3.189 -0.569 RESID 127 (A): -0.593 0.549 ----- -1.937 0.525 0.496 RESID 128 (C): -1.028 0.721 ----- -9.944 2.261 0.271 RESID 129 (M): 6.428 -0.002 ----- -2.596 -2.440 0.608 RESID 130 (T): 5.054 0.254 ----- -2.605 -3.778 -0.096 RESID 131 (T): 1.430 0.019 ----- -3.880 -3.341 0.594 RESID 132 (L): -0.979 -0.046 ----- -1.875 -5.546 0.538 RESID 133 (V): 3.409 -0.212 ----- -1.172 -3.738 0.287 RESID 134 (T): -9.470 0.323 ----- -4.980 -1.826 -0.842 RESID 135 (V): -6.668 0.660 ----- -5.654 -1.162 -0.430 RESID 136 (E): 7.312 0.306 ----- -4.564 3.057 0.175 RESID 137 (A): 2.747 0.148 ----- -3.663 -3.230 0.746 RESID 138 (E): 0.090 -0.115 ----- -1.467 -4.229 0.453 RESID 139 (Y): 2.612 0.294 ----- -2.422 -3.798 -0.321 RESID 140 (P): ----- 0.156 ----- -2.572 -2.555 ----- RESID 141 (F): -7.447 -0.191 ----- -1.861 -3.907 -0.077 RESID 142 (N): 0.888 -0.199 ----- -3.251 -3.368 -0.532 RESID 143 (Q): -0.557 0.063 ----- -3.467 -2.530 -0.004 RESID 144 (S): 2.448 0.425 ----- -4.819 -2.546 0.081 RESID 145 (P): ----- -0.040 ----- -3.027 -2.991 ----- RESID 146 (V): 0.232 -0.100 ----- -1.335 -4.920 0.310 RESID 147 (V): -4.787 1.277 ----- ----- ----- 0.412 RESID 148 (T): -5.144 0.221 ----- -3.018 -3.481 0.455 RESID 149 (R): -8.484 0.757 ----- -3.462 0.702 -1.362 RESID 150 (S): -5.671 -0.013 ----- -2.384 -2.635 0.516 RESID 151 (C): 0.805 0.769 ----- -4.403 14.731 -0.159 RESID 152 (S): 0.878 0.141 ----- -2.194 -2.374 0.181 RESID 153 (S): 3.846 0.054 ----- -2.232 -2.173 0.244 RESID 154 (S): 2.038 -0.140 ----- -3.787 -3.098 0.740 RESID 155 (C): 0.686 0.019 ----- -3.910 11.696 -0.154 RESID 156 (V): 1.678 -0.080 ----- -2.090 -5.730 -0.066 RESID 157 (A): 2.350 -0.467 ----- -2.740 -4.135 0.110 RESID 158 (T): 1.770 -0.146 ----- -2.736 -3.178 0.354 RESID 159 (D): -0.365 -0.171 ----- -2.021 -4.036 0.145 RESID 160 (P): ----- -0.047 ----- -2.687 -3.063 ----- RESID 161 (D): -0.909 0.038 ----- -2.792 -3.834 0.462 RESID 162 (S): 3.111 0.233 ----- -2.994 -1.842 -0.370 RESID 163 (I): 4.064 0.178 ----- -4.121 -2.667 0.266 RESID 164 (G): 7.157 ----- ----- -2.946 ----- 0.756 RESID 165 (A): 2.763 0.415 ----- -3.584 -1.562 -0.438 RESID 166 (A): 3.246 0.161 ----- -3.381 -2.967 -0.147 RESID 167 (H): -0.113 -0.107 ----- -4.491 -6.079 0.406 RESID 168 (L): -0.678 -0.278 ----- -2.669 -5.455 -0.060 RESID 169 (I): -2.485 0.119 ----- -3.731 -0.467 -0.323 RESID 170 (F): -1.949 0.171 ----- -5.277 -3.881 0.566 RESID 171 (C): 3.840 -0.122 ----- -6.361 12.075 0.254 RESID 172 (C): 3.573 -0.250 ----- -6.424 12.376 0.137 RESID 173 (F): -0.090 0.291 ----- -2.795 -2.256 0.190 RESID 174 (R): -0.420 0.148 ----- -3.658 -2.580 -0.369 RESID 175 (D): -3.431 -0.009 ----- -2.551 -1.913 -0.314 RESID 176 (L): -3.568 -0.424 ----- -2.905 -4.965 0.997 RESID 177 (C): -3.317 0.328 ----- -6.596 14.492 -0.285 RESID 178 (N): 6.026 0.093 ----- -2.908 -6.995 1.092 RESID 179 (S): -4.787 -0.499 ----- -4.010 -3.984 -1.029 RESID 180 (E): -4.507 -0.110 ----- -3.882 -4.130 -0.405 DATA CS_STAT_INFO N RMS: 4.126 ppm Count: 75 Average Difference: 0.427 +/- 4.132 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 81 Average Difference: -0.068 +/- 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: 3.869 ppm Count: 78 Average Difference: 3.399 +/- 1.860 ppm DATA CS_STAT_INFO CB RMS: 5.409 ppm Count: 76 Average Difference: 1.255 +/- 5.297 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 75 Average Difference: -0.071 +/- 0.510 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.064 3.798 RESID 101 (L): HA 4.634 4.634 4.591 0.043 RESID 101 (L): CA 51.876 51.876 54.784 -2.908 RESID 101 (L): CB 42.021 42.021 42.449 -0.428 RESID 101 (L): H 8.754 8.754 8.661 0.093 RESID 102 (K): N 121.006 121.006 126.461 -5.455 RESID 102 (K): HA 5.261 5.261 5.123 0.138 RESID 102 (K): CA 51.592 51.592 55.392 -3.800 RESID 102 (K): CB 32.019 32.019 35.176 -3.157 RESID 102 (K): H 7.879 7.879 8.429 -0.550 RESID 103 (C): N 117.708 117.708 121.568 -3.860 RESID 103 (C): HA 4.946 4.946 4.782 0.164 RESID 103 (C): CA 48.998 48.998 58.041 -9.043 RESID 103 (C): CB 38.912 38.912 31.457 7.455 RESID 103 (C): H 8.427 8.427 8.456 -0.029 RESID 104 (Y): N 121.098 121.098 122.905 -1.807 RESID 104 (Y): HA 5.136 5.136 4.768 0.368 RESID 104 (Y): CA 55.542 55.542 58.623 -3.081 RESID 104 (Y): CB 34.783 34.783 37.042 -2.259 RESID 104 (Y): H 8.442 8.442 8.785 -0.343 RESID 105 (T): N 110.634 110.634 115.186 -4.552 RESID 105 (T): HA 4.624 4.624 4.591 0.033 RESID 105 (T): CA 57.375 57.375 60.650 -3.275 RESID 105 (T): CB 70.082 70.082 71.012 -0.930 RESID 105 (T): H 9.312 9.312 7.902 1.410 RESID 106 (C): N 109.134 109.134 125.058 -15.924 RESID 106 (C): HA 4.842 4.842 4.644 0.198 RESID 106 (C): CA 54.234 54.234 56.920 -2.686 RESID 106 (C): CB 43.098 43.098 29.171 13.927 RESID 106 (C): H 8.260 8.260 8.153 0.107 RESID 107 (K): N 120.821 120.821 120.996 -0.175 RESID 107 (K): HA 4.368 4.368 4.247 0.121 RESID 107 (K): CA 54.209 54.209 57.831 -3.622 RESID 107 (K): CB 30.567 30.567 32.827 -2.260 RESID 107 (K): H 8.624 8.624 8.581 0.043 RESID 108 (E): N 118.533 118.533 118.778 -0.245 RESID 108 (E): HA 4.728 4.728 4.692 0.036 RESID 108 (E): CA 49.712 49.712 53.613 -3.901 RESID 108 (E): CB 27.002 27.002 30.731 -3.729 RESID 108 (E): H 7.627 7.627 8.314 -0.687 RESID 109 (P): HA 4.557 4.557 4.339 0.218 RESID 109 (P): CA 59.633 59.633 63.376 -3.743 RESID 109 (P): CB 28.572 28.572 32.199 -3.627 RESID 110 (M): N 122.942 122.942 122.827 0.115 RESID 110 (M): HA 4.827 4.827 4.945 -0.118 RESID 110 (M): CA 51.502 51.502 55.755 -4.253 RESID 110 (M): CB 34.636 34.636 34.220 0.416 RESID 110 (M): H 9.017 9.017 8.379 0.638 RESID 111 (T): N 110.441 110.441 113.708 -3.267 RESID 111 (T): HA 4.534 4.534 4.313 0.221 RESID 111 (T): CA 59.025 59.025 63.210 -4.185 RESID 111 (T): H 8.282 8.282 8.453 -0.171 RESID 112 (S): N 115.495 115.495 117.470 -1.975 RESID 112 (S): HA 3.890 3.890 4.327 -0.437 RESID 112 (S): CA 57.930 57.930 59.313 -1.383 RESID 112 (S): CB 59.493 59.493 63.328 -3.835 RESID 112 (S): H 8.739 8.739 8.019 0.720 RESID 113 (A): N 119.080 119.080 122.988 -3.908 RESID 113 (A): HA 4.015 4.015 4.423 -0.408 RESID 113 (A): H 8.374 8.374 7.733 0.641 RESID 114 (S): N 110.843 110.843 115.136 -4.293 RESID 114 (S): HA 4.515 4.515 4.518 -0.003 RESID 114 (S): CA 55.891 55.891 57.788 -1.897 RESID 114 (S): CB 61.376 61.376 62.452 -1.076 RESID 114 (S): H 7.561 7.561 8.388 -0.827 RESID 115 (C): N 124.537 124.537 127.796 -3.259 RESID 115 (C): HA 5.081 5.081 4.385 0.696 RESID 115 (C): CA 53.227 53.227 58.924 -5.697 RESID 115 (C): CB 41.064 41.064 24.605 16.459 RESID 115 (C): H 7.576 7.576 9.056 -1.480 RESID 116 (R): N 121.872 121.872 124.102 -2.230 RESID 116 (R): HA 4.495 4.495 4.603 -0.108 RESID 116 (R): CA 51.903 51.903 55.380 -3.477 RESID 116 (R): CB 28.608 28.608 31.310 -2.702 RESID 116 (R): H 7.869 7.869 8.018 -0.149 RESID 117 (T): N 119.541 119.541 116.078 3.463 RESID 117 (T): HA 4.311 4.311 4.578 -0.267 RESID 117 (T): CA 61.472 61.472 61.074 0.398 RESID 117 (T): CB 65.543 65.543 70.474 -4.931 RESID 117 (T): H 8.309 8.309 8.095 0.214 RESID 118 (I): N 129.953 129.953 126.416 3.537 RESID 118 (I): HA 3.924 3.924 3.718 0.206 RESID 118 (I): CA 60.351 60.351 61.785 -1.434 RESID 118 (I): CB 34.735 34.735 37.212 -2.477 RESID 118 (I): H 8.949 8.949 8.734 0.215 RESID 119 (T): N 126.753 126.753 123.717 3.036 RESID 119 (T): HA 4.475 4.475 4.626 -0.151 RESID 119 (T): CA 58.200 58.200 60.480 -2.280 RESID 119 (T): CB 67.794 67.794 71.422 -3.628 RESID 119 (T): H 8.711 8.711 8.255 0.456 RESID 120 (R): N 126.298 126.298 124.832 1.466 RESID 120 (R): HA 4.293 4.293 4.460 -0.167 RESID 120 (R): CA 53.380 53.380 55.856 -2.476 RESID 120 (R): CB 26.640 26.640 30.304 -3.664 RESID 120 (R): H 8.549 8.549 8.474 0.075 RESID 121 (C): N 125.959 125.959 124.681 1.278 RESID 121 (C): HA 4.774 4.774 4.437 0.337 RESID 121 (C): CA 48.887 48.887 58.444 -9.557 RESID 121 (C): CB 33.669 33.669 28.467 5.202 RESID 121 (C): H 8.747 8.747 8.846 -0.099 RESID 122 (K): N 119.892 119.892 122.496 -2.604 RESID 122 (K): HA 4.489 4.489 4.622 -0.133 RESID 122 (K): CA 52.781 52.781 53.857 -1.076 RESID 122 (K): CB 27.458 27.458 31.018 -3.560 RESID 122 (K): H 8.576 8.576 8.290 0.286 RESID 123 (P): HA 4.249 4.249 4.400 -0.151 RESID 123 (P): CA 63.009 63.009 64.664 -1.655 RESID 123 (P): CB 28.688 28.688 32.117 -3.429 RESID 124 (E): N 112.877 112.877 117.395 -4.518 RESID 124 (E): HA 4.222 4.222 4.177 0.045 RESID 124 (E): CA 54.020 54.020 56.635 -2.615 RESID 124 (E): CB 25.773 25.773 29.342 -3.569 RESID 124 (E): H 8.892 8.892 8.406 0.486 RESID 125 (D): N 120.983 120.983 120.293 0.690 RESID 125 (D): HA 4.514 4.514 4.798 -0.284 RESID 125 (D): CA 53.162 53.162 54.666 -1.504 RESID 125 (D): CB 37.075 37.075 42.332 -5.257 RESID 125 (D): H 7.675 7.675 7.418 0.257 RESID 126 (T): N 110.714 110.714 112.742 -2.028 RESID 126 (T): HA 4.445 4.445 4.516 -0.071 RESID 126 (T): CA 57.795 57.795 61.615 -3.820 RESID 126 (T): CB 68.080 68.080 70.796 -2.716 RESID 126 (T): H 8.139 8.139 8.026 0.113 RESID 127 (A): N 123.060 123.060 122.448 0.612 RESID 127 (A): HA 4.969 4.969 4.650 0.319 RESID 127 (A): CA 47.826 47.826 49.580 -1.754 RESID 127 (A): CB 21.011 21.011 20.644 0.367 RESID 127 (A): H 8.408 8.408 7.664 0.744 RESID 128 (C): N 115.816 115.816 117.396 -1.580 RESID 128 (C): HA 5.405 5.405 4.706 0.699 RESID 128 (C): CA 49.138 49.138 58.201 -9.063 RESID 128 (C): CB 33.728 33.728 30.876 2.852 RESID 128 (C): H 8.764 8.764 8.563 0.201 RESID 129 (M): N 126.078 126.078 119.436 6.642 RESID 129 (M): HA 5.485 5.485 4.927 0.558 RESID 129 (M): CA 51.630 51.630 54.840 -3.211 RESID 129 (M): CB 35.308 35.308 37.629 -2.321 RESID 129 (M): H 9.366 9.366 9.182 0.184 RESID 130 (T): N 123.706 123.706 119.181 4.525 RESID 130 (T): HA 5.177 5.177 4.992 0.185 RESID 130 (T): CA 59.260 59.260 61.227 -1.967 RESID 130 (T): CB 68.549 68.549 72.030 -3.481 RESID 130 (T): H 8.903 8.903 8.130 0.773 RESID 131 (T): N 123.644 123.644 121.217 2.427 RESID 131 (T): HA 5.110 5.110 4.780 0.330 RESID 131 (T): CA 58.370 58.370 62.193 -3.823 RESID 131 (T): CB 66.519 66.519 69.643 -3.124 RESID 131 (T): H 9.284 9.284 8.716 0.568 RESID 132 (L): N 128.424 128.424 127.538 0.886 RESID 132 (L): HA 4.749 4.749 4.962 -0.213 RESID 132 (L): CA 51.916 51.916 54.590 -2.674 RESID 132 (L): CB 40.734 40.734 45.405 -4.671 RESID 132 (L): H 9.132 9.132 8.649 0.483 RESID 133 (V): N 126.950 126.950 121.583 5.367 RESID 133 (V): HA 4.073 4.073 4.170 -0.097 RESID 133 (V): CA 60.262 60.262 62.296 -2.034 RESID 133 (V): CB 29.588 29.588 32.892 -3.304 RESID 133 (V): H 8.781 8.781 8.367 0.414 RESID 134 (T): N 115.286 115.286 116.715 -1.429 RESID 134 (T): HA 4.473 4.473 4.026 0.447 RESID 134 (T): CA 58.340 58.340 62.687 -4.347 RESID 134 (T): CB 66.590 66.590 68.331 -1.741 RESID 134 (T): H 7.870 7.870 8.072 -0.202 RESID 135 (V): N 121.196 121.196 120.474 0.722 RESID 135 (V): HA 4.291 4.291 4.331 -0.040 RESID 135 (V): CA 58.549 58.549 59.760 -1.211 RESID 135 (V): CB 30.204 30.204 33.248 -3.044 RESID 135 (V): H 8.142 8.142 7.633 0.509 RESID 136 (E): N 123.911 123.911 121.139 2.772 RESID 136 (E): HA 4.322 4.322 4.412 -0.090 RESID 136 (E): CA 53.456 53.456 56.169 -2.713 RESID 136 (E): CB 32.388 32.388 30.341 2.047 RESID 136 (E): H 8.424 8.424 8.515 -0.091 RESID 137 (A): N 124.105 124.105 127.118 -3.013 RESID 137 (A): HA 4.288 4.288 4.090 0.198 RESID 137 (A): CA 49.707 49.707 51.672 -1.965 RESID 137 (A): CB 16.293 16.293 19.543 -3.250 RESID 137 (A): H 8.292 8.292 8.229 0.063 RESID 138 (E): N 117.459 117.459 120.775 -3.316 RESID 138 (E): HA 4.262 4.262 4.132 0.130 RESID 138 (E): CA 53.603 53.603 57.878 -4.275 RESID 138 (E): CB 26.856 26.856 29.884 -3.028 RESID 138 (E): H 8.137 8.137 8.478 -0.341 RESID 139 (Y): N 119.908 119.908 117.207 2.701 RESID 139 (Y): HA 4.796 4.796 4.897 -0.101 RESID 139 (Y): CA 52.684 52.684 53.512 -0.828 RESID 139 (Y): CB 35.389 35.389 37.492 -2.103 RESID 139 (Y): H 7.916 7.916 7.153 0.763 RESID 140 (P): HA 4.340 4.340 4.355 -0.015 RESID 140 (P): CA 60.669 60.669 63.048 -2.379 RESID 140 (P): CB 28.512 28.512 32.537 -4.025 RESID 141 (F): N 117.257 117.257 120.554 -3.297 RESID 141 (F): HA 4.603 4.603 4.711 -0.108 RESID 141 (F): CA 54.567 54.567 57.315 -2.748 RESID 141 (F): CB 35.676 35.676 38.769 -3.093 RESID 141 (F): H 7.755 7.755 8.079 -0.324 RESID 142 (N): N 118.560 118.560 116.618 1.942 RESID 142 (N): HA 4.655 4.655 4.435 0.220 RESID 142 (N): CA 50.310 50.310 53.650 -3.340 RESID 142 (N): CB 35.355 35.355 37.248 -1.893 RESID 142 (N): H 8.101 8.101 8.205 -0.104 RESID 143 (Q): N 119.234 119.234 119.546 -0.312 RESID 143 (Q): HA 4.379 4.379 4.154 0.225 RESID 143 (Q): CA 52.922 52.922 57.185 -4.263 RESID 143 (Q): CB 26.499 26.499 29.008 -2.509 RESID 143 (Q): H 8.222 8.222 8.404 -0.182 RESID 144 (S): N 117.221 117.221 114.952 2.269 RESID 144 (S): HA 4.830 4.830 4.446 0.384 RESID 144 (S): CA 53.218 53.218 58.359 -5.141 RESID 144 (S): CB 60.633 60.633 62.387 -1.754 RESID 144 (S): H 8.248 8.248 8.262 -0.014 RESID 145 (P): HA 4.574 4.574 4.491 0.083 RESID 145 (P): CA 60.040 60.040 63.133 -3.093 RESID 145 (P): CB 29.313 29.313 32.788 -3.475 RESID 146 (V): N 120.628 120.628 119.019 1.609 RESID 146 (V): HA 4.304 4.304 4.373 -0.069 RESID 146 (V): CA 58.340 58.340 60.835 -2.495 RESID 146 (V): CB 30.060 30.060 35.233 -5.173 RESID 146 (V): H 8.330 8.330 8.084 0.246 RESID 147 (V): N 116.972 116.972 121.277 -4.305 RESID 147 (V): HA 5.704 5.704 4.660 1.044 RESID 147 (V): H 9.040 9.040 8.342 0.698 RESID 148 (T): N 107.103 107.103 111.445 -4.342 RESID 148 (T): HA 4.906 4.906 4.694 0.212 RESID 148 (T): CA 58.020 58.020 61.251 -3.231 RESID 148 (T): CB 67.765 67.765 71.343 -3.578 RESID 148 (T): H 8.442 8.442 7.963 0.479 RESID 149 (R): N 120.370 120.370 126.355 -5.985 RESID 149 (R): HA 5.631 5.631 4.981 0.650 RESID 149 (R): CA 51.979 51.979 55.470 -3.491 RESID 149 (R): CB 33.261 33.261 32.946 0.315 RESID 149 (R): H 7.623 7.623 8.827 -1.204 RESID 150 (S): N 113.789 113.789 118.332 -4.543 RESID 150 (S): HA 4.790 4.790 4.798 -0.008 RESID 150 (S): CA 54.647 54.647 56.641 -1.994 RESID 150 (S): CB 63.412 63.412 66.017 -2.605 RESID 150 (S): H 8.709 8.709 8.662 0.047 RESID 151 (C): N 120.824 120.824 119.999 0.825 RESID 151 (C): HA 5.141 5.141 4.521 0.620 RESID 151 (C): CA 55.095 55.095 58.600 -3.505 RESID 151 (C): CB 42.021 42.021 27.721 14.300 RESID 151 (C): H 8.473 8.473 8.452 0.021 RESID 152 (S): N 115.253 115.253 115.288 -0.035 RESID 152 (S): HA 4.834 4.834 4.694 0.140 RESID 152 (S): CA 54.771 54.771 56.935 -2.164 RESID 152 (S): CB 62.761 62.761 64.812 -2.051 RESID 152 (S): H 9.052 9.052 8.698 0.354 RESID 153 (S): N 120.787 120.787 117.018 3.769 RESID 153 (S): HA 4.930 4.930 4.710 0.220 RESID 153 (S): CA 55.479 55.479 57.737 -2.258 RESID 153 (S): CB 61.137 61.137 63.891 -2.754 RESID 153 (S): H 8.783 8.783 8.694 0.089 RESID 154 (S): N 117.808 117.808 116.122 1.686 RESID 154 (S): HA 4.555 4.555 4.700 -0.145 RESID 154 (S): CA 54.084 54.084 58.121 -4.037 RESID 154 (S): CB 60.141 60.141 64.281 -4.140 RESID 154 (S): H 8.300 8.300 7.626 0.674 RESID 155 (C): N 125.978 125.978 125.490 0.488 RESID 155 (C): HA 4.372 4.372 4.389 -0.017 RESID 155 (C): CA 55.638 55.638 59.907 -4.269 RESID 155 (C): CB 37.300 37.300 24.859 12.441 RESID 155 (C): H 8.668 8.668 8.826 -0.158 RESID 156 (V): N 129.527 129.527 124.220 5.307 RESID 156 (V): HA 4.165 4.165 4.315 -0.150 RESID 156 (V): CA 58.943 58.943 60.553 -1.610 RESID 156 (V): CB 30.381 30.381 35.081 -4.700 RESID 156 (V): H 8.239 8.239 7.805 0.434 RESID 157 (A): N 130.280 130.280 127.678 2.602 RESID 157 (A): HA 4.142 4.142 4.480 -0.338 RESID 157 (A): CA 49.047 49.047 52.562 -3.515 RESID 157 (A): CB 16.567 16.567 18.871 -2.304 RESID 157 (A): H 8.414 8.414 8.355 0.059 RESID 158 (T): N 115.127 115.127 114.374 0.753 RESID 158 (T): HA 4.214 4.214 4.439 -0.225 RESID 158 (T): CA 59.207 59.207 61.437 -2.230 RESID 158 (T): CB 66.814 66.814 70.565 -3.751 RESID 158 (T): H 8.219 8.219 8.068 0.151 RESID 159 (D): N 125.274 125.274 127.042 -1.768 RESID 159 (D): HA 4.858 4.858 5.092 -0.234 RESID 159 (D): CA 49.315 49.315 51.031 -1.716 RESID 159 (D): CB 38.260 38.260 42.188 -3.928 RESID 159 (D): H 8.548 8.548 8.613 -0.065 RESID 160 (P): HA 4.380 4.380 4.379 0.001 RESID 160 (P): CA 61.319 61.319 63.694 -2.375 RESID 160 (P): CB 29.002 29.002 31.962 -2.960 RESID 161 (D): N 116.981 116.981 118.733 -1.752 RESID 161 (D): HA 4.709 4.709 4.589 0.120 RESID 161 (D): CA 51.383 51.383 54.557 -3.175 RESID 161 (D): CB 37.609 37.609 41.439 -3.830 RESID 161 (D): H 8.402 8.402 7.949 0.453 RESID 162 (S): N 115.678 115.678 110.222 5.456 RESID 162 (S): HA 4.477 4.477 4.062 0.415 RESID 162 (S): CA 55.371 55.371 59.241 -3.870 RESID 162 (S): CB 60.763 60.763 62.211 -1.448 RESID 162 (S): H 7.865 7.865 7.898 -0.033 RESID 163 (I): N 122.425 122.425 119.606 2.819 RESID 163 (I): HA 4.190 4.190 4.152 0.038 RESID 163 (I): CA 58.539 58.539 61.877 -3.338 RESID 163 (I): CB 35.563 35.563 38.828 -3.265 RESID 163 (I): H 8.098 8.098 7.910 0.188 RESID 164 (G): N 112.830 112.830 108.879 3.951 RESID 164 (G): CA 42.342 42.342 44.665 -2.323 RESID 164 (G): H 8.564 8.564 7.661 0.903 RESID 165 (A): N 123.606 123.606 123.673 -0.067 RESID 165 (A): HA 4.318 4.318 3.982 0.336 RESID 165 (A): CA 49.188 49.188 53.119 -3.931 RESID 165 (A): CB 16.158 16.158 17.444 -1.286 RESID 165 (A): H 7.901 7.901 8.385 -0.484 RESID 166 (A): N 122.736 122.736 120.592 2.144 RESID 166 (A): HA 4.232 4.232 4.120 0.112 RESID 166 (A): CA 49.778 49.778 52.825 -3.047 RESID 166 (A): CB 16.171 16.171 20.448 -4.277 RESID 166 (A): H 8.243 8.243 7.783 0.460 RESID 167 (H): N 114.237 114.237 116.283 -2.046 RESID 167 (H): HA 4.987 4.987 4.757 0.230 RESID 167 (H): CA 51.148 51.148 55.300 -4.152 RESID 167 (H): CB 27.221 27.221 31.832 -4.611 RESID 167 (H): H 7.931 7.931 7.729 0.202 RESID 168 (L): N 123.034 123.034 125.551 -2.517 RESID 168 (L): HA 4.480 4.480 4.521 -0.041 RESID 168 (L): CA 52.044 52.044 54.351 -2.307 RESID 168 (L): CB 40.719 40.719 42.294 -1.575 RESID 168 (L): H 8.371 8.371 8.312 0.059 RESID 169 (I): N 121.493 121.493 124.087 -2.594 RESID 169 (I): HA 4.907 4.907 4.878 0.029 RESID 169 (I): CA 56.856 56.856 60.530 -3.674 RESID 169 (I): CB 37.464 37.464 38.951 -1.487 RESID 169 (I): H 8.097 8.097 8.366 -0.269 RESID 170 (F): N 125.500 125.500 128.833 -3.333 RESID 170 (F): HA 4.930 4.930 4.743 0.187 RESID 170 (F): CA 52.803 52.803 57.214 -4.411 RESID 170 (F): CB 38.773 38.773 41.394 -2.621 RESID 170 (F): H 9.246 9.246 8.379 0.867 RESID 171 (C): N 118.630 118.630 119.182 -0.552 RESID 171 (C): HA 5.361 5.361 5.362 -0.001 RESID 171 (C): CA 49.869 49.869 55.545 -5.676 RESID 171 (C): CB 42.371 42.371 29.570 12.801 RESID 171 (C): H 8.577 8.577 8.469 0.108 RESID 172 (C): N 118.255 118.255 115.902 2.353 RESID 172 (C): HA 4.459 4.459 4.740 -0.281 RESID 172 (C): CA 51.892 51.892 57.653 -5.761 RESID 172 (C): CB 41.131 41.131 29.303 11.828 RESID 172 (C): H 8.679 8.679 8.448 0.231 RESID 173 (F): N 119.428 119.428 118.905 0.523 RESID 173 (F): HA 5.148 5.148 5.081 0.067 RESID 173 (F): CA 55.243 55.243 57.630 -2.387 RESID 173 (F): CB 37.440 37.440 40.056 -2.616 RESID 173 (F): H 8.810 8.810 8.631 0.179 RESID 174 (R): N 119.247 119.247 120.938 -1.691 RESID 174 (R): HA 4.774 4.774 4.622 0.152 RESID 174 (R): CA 51.136 51.136 54.820 -3.684 RESID 174 (R): CB 31.229 31.229 33.320 -2.091 RESID 174 (R): H 7.450 7.450 7.812 -0.362 RESID 175 (D): N 119.844 119.844 123.503 -3.659 RESID 175 (D): HA 4.846 4.846 4.788 0.058 RESID 175 (D): CA 52.514 52.514 55.312 -2.798 RESID 175 (D): CB 38.535 38.535 40.427 -1.892 RESID 175 (D): H 8.290 8.290 8.629 -0.339 RESID 176 (L): N 114.448 114.448 118.682 -4.234 RESID 176 (L): HA 3.344 3.344 3.821 -0.477 RESID 176 (L): CA 52.139 52.139 55.190 -3.051 RESID 176 (L): CB 33.886 33.886 38.878 -4.992 RESID 176 (L): H 9.298 9.298 8.745 0.553 RESID 177 (C): N 112.101 112.101 115.098 -2.997 RESID 177 (C): HA 4.547 4.547 4.211 0.336 RESID 177 (C): CA 53.532 53.532 60.026 -6.494 RESID 177 (C): CB 41.582 41.582 27.067 14.515 RESID 177 (C): H 7.834 7.834 7.987 -0.153 RESID 178 (N): N 122.157 122.157 118.928 3.229 RESID 178 (N): HA 4.778 4.778 4.751 0.027 RESID 178 (N): CA 49.564 49.564 52.526 -2.962 RESID 178 (N): CB 33.138 33.138 40.538 -7.400 RESID 178 (N): H 9.014 9.014 7.913 1.101 RESID 179 (S): N 109.444 109.444 115.866 -6.422 RESID 179 (S): HA 3.945 3.945 4.324 -0.379 RESID 179 (S): CA 55.092 55.092 57.611 -2.519 RESID 179 (S): CB 59.118 59.118 62.986 -3.868 RESID 179 (S): H 7.482 7.482 8.617 -1.135 RESID 180 (E): N 120.035 120.035 120.417 -0.382 RESID 180 (E): HA 4.359 4.359 4.349 0.010 RESID 180 (E): CA 52.226 52.226 55.142 -2.916 RESID 180 (E): CB 28.439 28.439 31.365 -2.926 RESID 180 (E): H 7.936 7.936 7.804 0.132 N HA C CA CB H RESID 102 (K): -5.455 0.138 ----- -3.800 -3.157 -0.550 RESID 103 (C): -3.860 0.164 ----- -9.043 7.455 -0.029 RESID 104 (Y): -1.807 0.368 ----- -3.081 -2.259 -0.343 RESID 105 (T): -4.552 0.033 ----- -3.275 -0.930 1.410 RESID 106 (C): -15.924 0.198 ----- -2.686 13.927 0.107 RESID 107 (K): -0.175 0.121 ----- -3.622 -2.260 0.043 RESID 108 (E): -0.245 0.036 ----- -3.901 -3.729 -0.687 RESID 109 (P): ----- 0.218 ----- -3.743 -3.627 ----- RESID 110 (M): 0.115 -0.118 ----- -4.253 0.416 0.638 RESID 111 (T): -3.267 0.221 ----- -4.185 ----- -0.171 RESID 112 (S): -1.975 -0.437 ----- -1.383 -3.835 0.720 RESID 113 (A): -3.908 -0.408 ----- ----- ----- 0.641 RESID 114 (S): -4.293 -0.003 ----- -1.897 -1.076 -0.827 RESID 115 (C): -3.259 0.696 ----- -5.697 16.459 -1.480 RESID 116 (R): -2.230 -0.108 ----- -3.477 -2.702 -0.149 RESID 117 (T): 3.463 -0.267 ----- 0.398 -4.931 0.214 RESID 118 (I): 3.537 0.206 ----- -1.434 -2.477 0.215 RESID 119 (T): 3.036 -0.151 ----- -2.280 -3.628 0.456 RESID 120 (R): 1.466 -0.167 ----- -2.476 -3.664 0.075 RESID 121 (C): 1.278 0.337 ----- -9.557 5.202 -0.099 RESID 122 (K): -2.604 -0.133 ----- -1.076 -3.560 0.286 RESID 123 (P): ----- -0.151 ----- -1.655 -3.429 ----- RESID 124 (E): -4.518 0.045 ----- -2.615 -3.569 0.486 RESID 125 (D): 0.690 -0.284 ----- -1.504 -5.257 0.257 RESID 126 (T): -2.028 -0.071 ----- -3.820 -2.716 0.113 RESID 127 (A): 0.612 0.319 ----- -1.754 0.367 0.744 RESID 128 (C): -1.580 0.699 ----- -9.063 2.852 0.201 RESID 129 (M): 6.642 0.558 ----- -3.211 -2.321 0.184 RESID 130 (T): 4.525 0.185 ----- -1.967 -3.481 0.773 RESID 131 (T): 2.427 0.330 ----- -3.823 -3.124 0.568 RESID 132 (L): 0.886 -0.213 ----- -2.674 -4.671 0.483 RESID 133 (V): 5.367 -0.097 ----- -2.034 -3.304 0.414 RESID 134 (T): -1.429 0.447 ----- -4.347 -1.741 -0.202 RESID 135 (V): 0.722 -0.040 ----- -1.211 -3.044 0.509 RESID 136 (E): 2.772 -0.090 ----- -2.713 2.047 -0.091 RESID 137 (A): -3.013 0.198 ----- -1.965 -3.250 0.063 RESID 138 (E): -3.316 0.130 ----- -4.275 -3.028 -0.341 RESID 139 (Y): 2.701 -0.101 ----- -0.828 -2.103 0.763 RESID 140 (P): ----- -0.015 ----- -2.379 -4.025 ----- RESID 141 (F): -3.297 -0.108 ----- -2.748 -3.093 -0.324 RESID 142 (N): 1.942 0.220 ----- -3.340 -1.893 -0.104 RESID 143 (Q): -0.312 0.225 ----- -4.263 -2.509 -0.182 RESID 144 (S): 2.269 0.384 ----- -5.141 -1.754 -0.014 RESID 145 (P): ----- 0.083 ----- -3.093 -3.475 ----- RESID 146 (V): 1.609 -0.069 ----- -2.495 -5.173 0.246 RESID 147 (V): -4.305 1.044 ----- ----- ----- 0.698 RESID 148 (T): -4.342 0.212 ----- -3.231 -3.578 0.479 RESID 149 (R): -5.985 0.650 ----- -3.491 0.315 -1.204 RESID 150 (S): -4.543 -0.008 ----- -1.994 -2.605 0.047 RESID 151 (C): 0.825 0.620 ----- -3.505 14.300 0.021 RESID 152 (S): -0.035 0.140 ----- -2.164 -2.051 0.354 RESID 153 (S): 3.769 0.220 ----- -2.258 -2.754 0.089 RESID 154 (S): 1.686 -0.145 ----- -4.037 -4.140 0.674 RESID 155 (C): 0.488 -0.017 ----- -4.269 12.441 -0.158 RESID 156 (V): 5.307 -0.150 ----- -1.610 -4.700 0.434 RESID 157 (A): 2.602 -0.338 ----- -3.515 -2.304 0.059 RESID 158 (T): 0.753 -0.225 ----- -2.230 -3.751 0.151 RESID 159 (D): -1.768 -0.234 ----- -1.716 -3.928 -0.065 RESID 160 (P): ----- 0.001 ----- -2.375 -2.960 ----- RESID 161 (D): -1.752 0.120 ----- -3.175 -3.830 0.453 RESID 162 (S): 5.456 0.415 ----- -3.870 -1.448 -0.033 RESID 163 (I): 2.819 0.038 ----- -3.338 -3.265 0.188 RESID 164 (G): 3.951 ----- ----- -2.323 ----- 0.903 RESID 165 (A): -0.067 0.336 ----- -3.931 -1.286 -0.484 RESID 166 (A): 2.144 0.112 ----- -3.047 -4.277 0.460 RESID 167 (H): -2.046 0.230 ----- -4.152 -4.611 0.202 RESID 168 (L): -2.517 -0.041 ----- -2.307 -1.575 0.059 RESID 169 (I): -2.594 0.029 ----- -3.674 -1.487 -0.269 RESID 170 (F): -3.333 0.187 ----- -4.411 -2.621 0.867 RESID 171 (C): -0.552 -0.001 ----- -5.676 12.801 0.108 RESID 172 (C): 2.353 -0.281 ----- -5.761 11.828 0.231 RESID 173 (F): 0.523 0.067 ----- -2.387 -2.616 0.179 RESID 174 (R): -1.691 0.152 ----- -3.684 -2.091 -0.362 RESID 175 (D): -3.659 0.058 ----- -2.798 -1.892 -0.339 RESID 176 (L): -4.234 -0.477 ----- -3.051 -4.992 0.553 RESID 177 (C): -2.997 0.336 ----- -6.494 14.515 -0.153 RESID 178 (N): 3.229 0.027 ----- -2.962 -7.400 1.101 RESID 179 (S): -6.422 -0.379 ----- -2.519 -3.868 -1.135 RESID 180 (E): -0.382 0.010 ----- -2.916 -2.926 0.132 DATA CS_STAT_INFO N RMS: 3.603 ppm Count: 75 Average Difference: 0.540 +/- 3.587 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 81 Average Difference: -0.083 +/- 0.276 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: 3.677 ppm Count: 78 Average Difference: 3.271 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 5.283 ppm Count: 76 Average Difference: 1.017 +/- 5.219 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 75 Average Difference: -0.125 +/- 0.499 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.447 3.415 RESID 101 (L): HA 4.634 4.634 4.600 0.034 RESID 101 (L): CA 51.876 51.876 54.633 -2.757 RESID 101 (L): CB 42.021 42.021 42.329 -0.308 RESID 101 (L): H 8.754 8.754 8.624 0.130 RESID 102 (K): N 121.006 121.006 125.940 -4.934 RESID 102 (K): HA 5.261 5.261 5.234 0.027 RESID 102 (K): CA 51.592 51.592 54.898 -3.305 RESID 102 (K): CB 32.019 32.019 35.169 -3.150 RESID 102 (K): H 7.879 7.879 8.230 -0.351 RESID 103 (C): N 117.708 117.708 120.732 -3.024 RESID 103 (C): HA 4.946 4.946 4.782 0.164 RESID 103 (C): CA 48.998 48.998 58.054 -9.056 RESID 103 (C): CB 38.912 38.912 30.928 7.984 RESID 103 (C): H 8.427 8.427 8.521 -0.094 RESID 104 (Y): N 121.098 121.098 122.577 -1.479 RESID 104 (Y): HA 5.136 5.136 4.624 0.512 RESID 104 (Y): CA 55.542 55.542 58.260 -2.717 RESID 104 (Y): CB 34.783 34.783 36.422 -1.639 RESID 104 (Y): H 8.442 8.442 9.217 -0.775 RESID 105 (T): N 110.634 110.634 113.928 -3.294 RESID 105 (T): HA 4.624 4.624 4.821 -0.197 RESID 105 (T): CA 57.375 57.375 60.547 -3.172 RESID 105 (T): CB 70.082 70.082 70.749 -0.667 RESID 105 (T): H 9.312 9.312 8.202 1.110 RESID 106 (C): N 109.134 109.134 123.250 -14.116 RESID 106 (C): HA 4.842 4.842 4.660 0.182 RESID 106 (C): CA 54.234 54.234 57.057 -2.823 RESID 106 (C): CB 43.098 43.098 29.305 13.793 RESID 106 (C): H 8.260 8.260 8.333 -0.073 RESID 107 (K): N 120.821 120.821 121.042 -0.221 RESID 107 (K): HA 4.368 4.368 4.348 0.020 RESID 107 (K): CA 54.209 54.209 57.735 -3.526 RESID 107 (K): CB 30.567 30.567 32.994 -2.427 RESID 107 (K): H 8.624 8.624 8.847 -0.223 RESID 108 (E): N 118.533 118.533 119.343 -0.810 RESID 108 (E): HA 4.728 4.728 4.726 0.002 RESID 108 (E): CA 49.712 49.712 53.263 -3.551 RESID 108 (E): CB 27.002 27.002 29.732 -2.730 RESID 108 (E): H 7.627 7.627 7.999 -0.372 RESID 109 (P): HA 4.557 4.557 4.400 0.157 RESID 109 (P): CA 59.633 59.633 62.867 -3.234 RESID 109 (P): CB 28.572 28.572 31.167 -2.595 RESID 110 (M): N 122.942 122.942 122.913 0.029 RESID 110 (M): HA 4.827 4.827 4.558 0.269 RESID 110 (M): CA 51.502 51.502 56.144 -4.642 RESID 110 (M): CB 34.636 34.636 34.985 -0.349 RESID 110 (M): H 9.017 9.017 8.047 0.970 RESID 111 (T): N 110.441 110.441 117.866 -7.425 RESID 111 (T): HA 4.534 4.534 3.952 0.582 RESID 111 (T): CA 59.025 59.025 62.917 -3.892 RESID 111 (T): H 8.282 8.282 8.663 -0.381 RESID 112 (S): N 115.495 115.495 116.703 -1.208 RESID 112 (S): HA 3.890 3.890 4.614 -0.724 RESID 112 (S): CA 57.930 57.930 57.534 0.396 RESID 112 (S): CB 59.493 59.493 64.166 -4.673 RESID 112 (S): H 8.739 8.739 8.157 0.582 RESID 113 (A): N 119.080 119.080 128.722 -9.642 RESID 113 (A): HA 4.015 4.015 4.176 -0.161 RESID 113 (A): H 8.374 8.374 8.772 -0.398 RESID 114 (S): N 110.843 110.843 113.576 -2.733 RESID 114 (S): HA 4.515 4.515 4.435 0.080 RESID 114 (S): CA 55.891 55.891 57.603 -1.712 RESID 114 (S): CB 61.376 61.376 64.341 -2.965 RESID 114 (S): H 7.561 7.561 7.649 -0.088 RESID 115 (C): N 124.537 124.537 122.843 1.694 RESID 115 (C): HA 5.081 5.081 4.246 0.835 RESID 115 (C): CA 53.227 53.227 59.676 -6.449 RESID 115 (C): CB 41.064 41.064 25.598 15.466 RESID 115 (C): H 7.576 7.576 8.245 -0.669 RESID 116 (R): N 121.872 121.872 122.827 -0.955 RESID 116 (R): HA 4.495 4.495 4.651 -0.156 RESID 116 (R): CA 51.903 51.903 55.241 -3.338 RESID 116 (R): CB 28.608 28.608 32.677 -4.069 RESID 116 (R): H 7.869 7.869 8.133 -0.264 RESID 117 (T): N 119.541 119.541 116.067 3.474 RESID 117 (T): HA 4.311 4.311 4.655 -0.344 RESID 117 (T): CA 61.472 61.472 60.590 0.882 RESID 117 (T): CB 65.543 65.543 71.971 -6.428 RESID 117 (T): H 8.309 8.309 8.241 0.068 RESID 118 (I): N 129.953 129.953 125.563 4.390 RESID 118 (I): HA 3.924 3.924 3.662 0.262 RESID 118 (I): CA 60.351 60.351 62.111 -1.760 RESID 118 (I): CB 34.735 34.735 37.431 -2.696 RESID 118 (I): H 8.949 8.949 8.533 0.416 RESID 119 (T): N 126.753 126.753 123.822 2.931 RESID 119 (T): HA 4.475 4.475 4.633 -0.158 RESID 119 (T): CA 58.200 58.200 60.850 -2.651 RESID 119 (T): CB 67.794 67.794 72.188 -4.394 RESID 119 (T): H 8.711 8.711 8.396 0.315 RESID 120 (R): N 126.298 126.298 124.739 1.559 RESID 120 (R): HA 4.293 4.293 4.495 -0.202 RESID 120 (R): CA 53.380 53.380 56.058 -2.678 RESID 120 (R): CB 26.640 26.640 29.828 -3.188 RESID 120 (R): H 8.549 8.549 8.416 0.133 RESID 121 (C): N 125.959 125.959 124.473 1.486 RESID 121 (C): HA 4.774 4.774 4.387 0.387 RESID 121 (C): CA 48.887 48.887 58.752 -9.865 RESID 121 (C): CB 33.669 33.669 28.432 5.237 RESID 121 (C): H 8.747 8.747 8.872 -0.125 RESID 122 (K): N 119.892 119.892 121.394 -1.502 RESID 122 (K): HA 4.489 4.489 4.731 -0.242 RESID 122 (K): CA 52.781 52.781 53.428 -0.647 RESID 122 (K): CB 27.458 27.458 30.945 -3.487 RESID 122 (K): H 8.576 8.576 8.280 0.296 RESID 123 (P): HA 4.249 4.249 4.385 -0.136 RESID 123 (P): CA 63.009 63.009 65.151 -2.143 RESID 123 (P): CB 28.688 28.688 31.860 -3.172 RESID 124 (E): N 112.877 112.877 117.835 -4.958 RESID 124 (E): HA 4.222 4.222 4.260 -0.038 RESID 124 (E): CA 54.020 54.020 56.587 -2.567 RESID 124 (E): CB 25.773 25.773 29.291 -3.518 RESID 124 (E): H 8.892 8.892 8.385 0.507 RESID 125 (D): N 120.983 120.983 118.536 2.447 RESID 125 (D): HA 4.514 4.514 4.626 -0.112 RESID 125 (D): CA 53.162 53.162 55.292 -2.130 RESID 125 (D): CB 37.075 37.075 41.898 -4.823 RESID 125 (D): H 7.675 7.675 7.413 0.262 RESID 126 (T): N 110.714 110.714 110.565 0.149 RESID 126 (T): HA 4.445 4.445 4.457 -0.012 RESID 126 (T): CA 57.795 57.795 62.399 -4.604 RESID 126 (T): CB 68.080 68.080 71.114 -3.034 RESID 126 (T): H 8.139 8.139 8.489 -0.350 RESID 127 (A): N 123.060 123.060 123.715 -0.655 RESID 127 (A): HA 4.969 4.969 4.762 0.207 RESID 127 (A): CA 47.826 47.826 50.313 -2.487 RESID 127 (A): CB 21.011 21.011 21.155 -0.145 RESID 127 (A): H 8.408 8.408 8.273 0.135 RESID 128 (C): N 115.816 115.816 116.800 -0.984 RESID 128 (C): HA 5.405 5.405 4.763 0.642 RESID 128 (C): CA 49.138 49.138 58.578 -9.440 RESID 128 (C): CB 33.728 33.728 30.992 2.736 RESID 128 (C): H 8.764 8.764 8.585 0.179 RESID 129 (M): N 126.078 126.078 119.783 6.295 RESID 129 (M): HA 5.485 5.485 5.432 0.053 RESID 129 (M): CA 51.630 51.630 54.478 -2.849 RESID 129 (M): CB 35.308 35.308 38.019 -2.711 RESID 129 (M): H 9.366 9.366 9.162 0.204 RESID 130 (T): N 123.706 123.706 120.002 3.704 RESID 130 (T): HA 5.177 5.177 4.911 0.266 RESID 130 (T): CA 59.260 59.260 62.091 -2.831 RESID 130 (T): CB 68.549 68.549 72.082 -3.533 RESID 130 (T): H 8.903 8.903 9.070 -0.167 RESID 131 (T): N 123.644 123.644 122.847 0.797 RESID 131 (T): HA 5.110 5.110 5.077 0.033 RESID 131 (T): CA 58.370 58.370 61.543 -3.173 RESID 131 (T): CB 66.519 66.519 69.306 -2.787 RESID 131 (T): H 9.284 9.284 8.842 0.442 RESID 132 (L): N 128.424 128.424 128.545 -0.121 RESID 132 (L): HA 4.749 4.749 4.882 -0.133 RESID 132 (L): CA 51.916 51.916 53.690 -1.774 RESID 132 (L): CB 40.734 40.734 45.909 -5.175 RESID 132 (L): H 9.132 9.132 8.623 0.509 RESID 133 (V): N 126.950 126.950 118.138 8.812 RESID 133 (V): HA 4.073 4.073 4.611 -0.538 RESID 133 (V): CA 60.262 60.262 61.331 -1.069 RESID 133 (V): CB 29.588 29.588 32.458 -2.870 RESID 133 (V): H 8.781 8.781 8.265 0.516 RESID 134 (T): N 115.286 115.286 115.363 -0.077 RESID 134 (T): HA 4.473 4.473 4.290 0.183 RESID 134 (T): CA 58.340 58.340 61.601 -3.261 RESID 134 (T): CB 66.590 66.590 68.845 -2.255 RESID 134 (T): H 7.870 7.870 8.106 -0.236 RESID 135 (V): N 121.196 121.196 122.734 -1.538 RESID 135 (V): HA 4.291 4.291 3.850 0.441 RESID 135 (V): CA 58.549 58.549 63.396 -4.847 RESID 135 (V): CB 30.204 30.204 32.740 -2.536 RESID 135 (V): H 8.142 8.142 7.576 0.566 RESID 136 (E): N 123.911 123.911 126.799 -2.888 RESID 136 (E): HA 4.322 4.322 4.374 -0.052 RESID 136 (E): CA 53.456 53.456 56.913 -3.457 RESID 136 (E): CB 32.388 32.388 30.074 2.314 RESID 136 (E): H 8.424 8.424 8.759 -0.335 RESID 137 (A): N 124.105 124.105 123.678 0.427 RESID 137 (A): HA 4.288 4.288 4.252 0.036 RESID 137 (A): CA 49.707 49.707 53.181 -3.474 RESID 137 (A): CB 16.293 16.293 18.648 -2.355 RESID 137 (A): H 8.292 8.292 7.772 0.520 RESID 138 (E): N 117.459 117.459 118.725 -1.266 RESID 138 (E): HA 4.262 4.262 4.365 -0.103 RESID 138 (E): CA 53.603 53.603 56.401 -2.798 RESID 138 (E): CB 26.856 26.856 30.476 -3.620 RESID 138 (E): H 8.137 8.137 8.202 -0.065 RESID 139 (Y): N 119.908 119.908 123.101 -3.193 RESID 139 (Y): HA 4.796 4.796 4.617 0.179 RESID 139 (Y): CA 52.684 52.684 55.673 -2.989 RESID 139 (Y): CB 35.389 35.389 39.553 -4.164 RESID 139 (Y): H 7.916 7.916 8.354 -0.438 RESID 140 (P): HA 4.340 4.340 4.398 -0.058 RESID 140 (P): CA 60.669 60.669 62.536 -1.867 RESID 140 (P): CB 28.512 28.512 32.055 -3.543 RESID 141 (F): N 117.257 117.257 114.550 2.707 RESID 141 (F): HA 4.603 4.603 4.511 0.092 RESID 141 (F): CA 54.567 54.567 58.797 -4.230 RESID 141 (F): CB 35.676 35.676 38.693 -3.017 RESID 141 (F): H 7.755 7.755 7.795 -0.040 RESID 142 (N): N 118.560 118.560 116.480 2.080 RESID 142 (N): HA 4.655 4.655 4.889 -0.234 RESID 142 (N): CA 50.310 50.310 51.360 -1.050 RESID 142 (N): CB 35.355 35.355 41.154 -5.799 RESID 142 (N): H 8.101 8.101 6.996 1.105 RESID 143 (Q): N 119.234 119.234 120.618 -1.384 RESID 143 (Q): HA 4.379 4.379 4.386 -0.007 RESID 143 (Q): CA 52.922 52.922 56.045 -3.123 RESID 143 (Q): CB 26.499 26.499 29.396 -2.897 RESID 143 (Q): H 8.222 8.222 8.497 -0.275 RESID 144 (S): N 117.221 117.221 114.261 2.960 RESID 144 (S): HA 4.830 4.830 4.155 0.675 RESID 144 (S): CA 53.218 53.218 58.002 -4.784 RESID 144 (S): CB 60.633 60.633 63.393 -2.760 RESID 144 (S): H 8.248 8.248 8.207 0.041 RESID 145 (P): HA 4.574 4.574 4.349 0.225 RESID 145 (P): CA 60.040 60.040 62.842 -2.802 RESID 145 (P): CB 29.313 29.313 32.464 -3.151 RESID 146 (V): N 120.628 120.628 120.969 -0.341 RESID 146 (V): HA 4.304 4.304 4.286 0.018 RESID 146 (V): CA 58.340 58.340 60.198 -1.858 RESID 146 (V): CB 30.060 30.060 34.493 -4.433 RESID 146 (V): H 8.330 8.330 7.908 0.422 RESID 147 (V): N 116.972 116.972 120.113 -3.141 RESID 147 (V): HA 5.704 5.704 4.927 0.777 RESID 147 (V): H 9.040 9.040 7.876 1.164 RESID 148 (T): N 107.103 107.103 111.656 -4.553 RESID 148 (T): HA 4.906 4.906 4.702 0.204 RESID 148 (T): CA 58.020 58.020 61.182 -3.162 RESID 148 (T): CB 67.765 67.765 71.244 -3.479 RESID 148 (T): H 8.442 8.442 8.082 0.360 RESID 149 (R): N 120.370 120.370 126.432 -6.062 RESID 149 (R): HA 5.631 5.631 5.007 0.624 RESID 149 (R): CA 51.979 51.979 55.419 -3.440 RESID 149 (R): CB 33.261 33.261 32.902 0.359 RESID 149 (R): H 7.623 7.623 8.639 -1.016 RESID 150 (S): N 113.789 113.789 118.865 -5.076 RESID 150 (S): HA 4.790 4.790 4.704 0.086 RESID 150 (S): CA 54.647 54.647 56.689 -2.042 RESID 150 (S): CB 63.412 63.412 66.302 -2.890 RESID 150 (S): H 8.709 8.709 8.195 0.514 RESID 151 (C): N 120.824 120.824 120.242 0.582 RESID 151 (C): HA 5.141 5.141 4.564 0.577 RESID 151 (C): CA 55.095 55.095 58.629 -3.534 RESID 151 (C): CB 42.021 42.021 28.042 13.979 RESID 151 (C): H 8.473 8.473 8.650 -0.177 RESID 152 (S): N 115.253 115.253 116.361 -1.108 RESID 152 (S): HA 4.834 4.834 4.732 0.102 RESID 152 (S): CA 54.771 54.771 57.222 -2.451 RESID 152 (S): CB 62.761 62.761 64.954 -2.193 RESID 152 (S): H 9.052 9.052 8.900 0.152 RESID 153 (S): N 120.787 120.787 119.445 1.342 RESID 153 (S): HA 4.930 4.930 4.827 0.103 RESID 153 (S): CA 55.479 55.479 58.232 -2.753 RESID 153 (S): CB 61.137 61.137 62.740 -1.603 RESID 153 (S): H 8.783 8.783 8.908 -0.125 RESID 154 (S): N 117.808 117.808 115.709 2.099 RESID 154 (S): HA 4.555 4.555 4.591 -0.036 RESID 154 (S): CA 54.084 54.084 58.345 -4.261 RESID 154 (S): CB 60.141 60.141 63.466 -3.325 RESID 154 (S): H 8.300 8.300 7.644 0.656 RESID 155 (C): N 125.978 125.978 126.328 -0.350 RESID 155 (C): HA 4.372 4.372 4.377 -0.005 RESID 155 (C): CA 55.638 55.638 59.367 -3.729 RESID 155 (C): CB 37.300 37.300 24.853 12.447 RESID 155 (C): H 8.668 8.668 8.950 -0.282 RESID 156 (V): N 129.527 129.527 124.276 5.251 RESID 156 (V): HA 4.165 4.165 4.446 -0.281 RESID 156 (V): CA 58.943 58.943 61.035 -2.092 RESID 156 (V): CB 30.381 30.381 34.607 -4.226 RESID 156 (V): H 8.239 8.239 7.763 0.476 RESID 157 (A): N 130.280 130.280 129.415 0.865 RESID 157 (A): HA 4.142 4.142 4.311 -0.169 RESID 157 (A): CA 49.047 49.047 52.749 -3.702 RESID 157 (A): CB 16.567 16.567 18.678 -2.111 RESID 157 (A): H 8.414 8.414 8.321 0.093 RESID 158 (T): N 115.127 115.127 115.733 -0.606 RESID 158 (T): HA 4.214 4.214 4.431 -0.217 RESID 158 (T): CA 59.207 59.207 61.265 -2.058 RESID 158 (T): CB 66.814 66.814 70.217 -3.403 RESID 158 (T): H 8.219 8.219 8.089 0.130 RESID 159 (D): N 125.274 125.274 125.051 0.223 RESID 159 (D): HA 4.858 4.858 4.943 -0.085 RESID 159 (D): CA 49.315 49.315 52.254 -2.938 RESID 159 (D): CB 38.260 38.260 41.504 -3.244 RESID 159 (D): H 8.548 8.548 8.296 0.252 RESID 160 (P): HA 4.380 4.380 4.325 0.055 RESID 160 (P): CA 61.319 61.319 63.951 -2.632 RESID 160 (P): CB 29.002 29.002 31.988 -2.986 RESID 161 (D): N 116.981 116.981 117.312 -0.331 RESID 161 (D): HA 4.709 4.709 4.613 0.096 RESID 161 (D): CA 51.383 51.383 53.976 -2.593 RESID 161 (D): CB 37.609 37.609 40.861 -3.252 RESID 161 (D): H 8.402 8.402 8.214 0.188 RESID 162 (S): N 115.678 115.678 112.749 2.929 RESID 162 (S): HA 4.477 4.477 4.183 0.294 RESID 162 (S): CA 55.371 55.371 58.805 -3.434 RESID 162 (S): CB 60.763 60.763 62.171 -1.408 RESID 162 (S): H 7.865 7.865 8.168 -0.303 RESID 163 (I): N 122.425 122.425 123.671 -1.246 RESID 163 (I): HA 4.190 4.190 4.231 -0.041 RESID 163 (I): CA 58.539 58.539 61.856 -3.317 RESID 163 (I): CB 35.563 35.563 38.425 -2.862 RESID 163 (I): H 8.098 8.098 8.438 -0.340 RESID 164 (G): N 112.830 112.830 107.409 5.421 RESID 164 (G): CA 42.342 42.342 45.369 -3.027 RESID 164 (G): H 8.564 8.564 7.897 0.667 RESID 165 (A): N 123.606 123.606 121.047 2.559 RESID 165 (A): HA 4.318 4.318 4.056 0.262 RESID 165 (A): CA 49.188 49.188 52.507 -3.319 RESID 165 (A): CB 16.158 16.158 17.932 -1.774 RESID 165 (A): H 7.901 7.901 8.093 -0.192 RESID 166 (A): N 122.736 122.736 118.109 4.627 RESID 166 (A): HA 4.232 4.232 4.134 0.098 RESID 166 (A): CA 49.778 49.778 52.941 -3.163 RESID 166 (A): CB 16.171 16.171 19.565 -3.394 RESID 166 (A): H 8.243 8.243 7.994 0.249 RESID 167 (H): N 114.237 114.237 118.427 -4.190 RESID 167 (H): HA 4.987 4.987 4.703 0.284 RESID 167 (H): CA 51.148 51.148 55.394 -4.246 RESID 167 (H): CB 27.221 27.221 28.680 -1.459 RESID 167 (H): H 7.931 7.931 7.801 0.130 RESID 168 (L): N 123.034 123.034 125.481 -2.447 RESID 168 (L): HA 4.480 4.480 4.407 0.073 RESID 168 (L): CA 52.044 52.044 54.527 -2.483 RESID 168 (L): CB 40.719 40.719 41.005 -0.286 RESID 168 (L): H 8.371 8.371 8.045 0.326 RESID 169 (I): N 121.493 121.493 125.124 -3.631 RESID 169 (I): HA 4.907 4.907 4.768 0.139 RESID 169 (I): CA 56.856 56.856 60.448 -3.592 RESID 169 (I): CB 37.464 37.464 38.038 -0.574 RESID 169 (I): H 8.097 8.097 7.918 0.179 RESID 170 (F): N 125.500 125.500 127.339 -1.839 RESID 170 (F): HA 4.930 4.930 4.815 0.115 RESID 170 (F): CA 52.803 52.803 57.845 -5.042 RESID 170 (F): CB 38.773 38.773 42.976 -4.203 RESID 170 (F): H 9.246 9.246 8.601 0.645 RESID 171 (C): N 118.630 118.630 115.618 3.012 RESID 171 (C): HA 5.361 5.361 5.404 -0.043 RESID 171 (C): CA 49.869 49.869 55.893 -6.024 RESID 171 (C): CB 42.371 42.371 30.266 12.105 RESID 171 (C): H 8.577 8.577 8.424 0.153 RESID 172 (C): N 118.255 118.255 117.208 1.047 RESID 172 (C): HA 4.459 4.459 4.581 -0.122 RESID 172 (C): CA 51.892 51.892 57.153 -5.261 RESID 172 (C): CB 41.131 41.131 29.781 11.350 RESID 172 (C): H 8.679 8.679 8.104 0.575 RESID 173 (F): N 119.428 119.428 117.829 1.599 RESID 173 (F): HA 5.148 5.148 4.918 0.230 RESID 173 (F): CA 55.243 55.243 57.428 -2.185 RESID 173 (F): CB 37.440 37.440 39.392 -1.952 RESID 173 (F): H 8.810 8.810 8.618 0.192 RESID 174 (R): N 119.247 119.247 121.179 -1.932 RESID 174 (R): HA 4.774 4.774 4.599 0.175 RESID 174 (R): CA 51.136 51.136 54.710 -3.574 RESID 174 (R): CB 31.229 31.229 33.195 -1.966 RESID 174 (R): H 7.450 7.450 7.760 -0.310 RESID 175 (D): N 119.844 119.844 123.911 -4.067 RESID 175 (D): HA 4.846 4.846 4.828 0.018 RESID 175 (D): CA 52.514 52.514 55.070 -2.556 RESID 175 (D): CB 38.535 38.535 40.554 -2.019 RESID 175 (D): H 8.290 8.290 8.636 -0.346 RESID 176 (L): N 114.448 114.448 119.101 -4.653 RESID 176 (L): HA 3.344 3.344 3.867 -0.523 RESID 176 (L): CA 52.139 52.139 55.270 -3.131 RESID 176 (L): CB 33.886 33.886 39.080 -5.194 RESID 176 (L): H 9.298 9.298 8.755 0.543 RESID 177 (C): N 112.101 112.101 115.295 -3.194 RESID 177 (C): HA 4.547 4.547 4.226 0.321 RESID 177 (C): CA 53.532 53.532 60.073 -6.541 RESID 177 (C): CB 41.582 41.582 27.219 14.363 RESID 177 (C): H 7.834 7.834 7.939 -0.105 RESID 178 (N): N 122.157 122.157 118.237 3.920 RESID 178 (N): HA 4.778 4.778 4.814 -0.036 RESID 178 (N): CA 49.564 49.564 52.198 -2.634 RESID 178 (N): CB 33.138 33.138 39.254 -6.116 RESID 178 (N): H 9.014 9.014 7.830 1.184 RESID 179 (S): N 109.444 109.444 116.830 -7.386 RESID 179 (S): HA 3.945 3.945 3.752 0.193 RESID 179 (S): CA 55.092 55.092 59.073 -3.981 RESID 179 (S): CB 59.118 59.118 63.333 -4.215 RESID 179 (S): H 7.482 7.482 8.654 -1.172 RESID 180 (E): N 120.035 120.035 121.417 -1.382 RESID 180 (E): HA 4.359 4.359 4.191 0.168 RESID 180 (E): CA 52.226 52.226 56.677 -4.451 RESID 180 (E): CB 28.439 28.439 29.157 -0.718 RESID 180 (E): H 7.936 7.936 8.317 -0.381 N HA C CA CB H RESID 102 (K): -4.934 0.027 ----- -3.305 -3.150 -0.351 RESID 103 (C): -3.024 0.164 ----- -9.056 7.984 -0.094 RESID 104 (Y): -1.479 0.512 ----- -2.717 -1.639 -0.775 RESID 105 (T): -3.294 -0.197 ----- -3.172 -0.667 1.110 RESID 106 (C): -14.116 0.182 ----- -2.823 13.793 -0.073 RESID 107 (K): -0.221 0.020 ----- -3.526 -2.427 -0.223 RESID 108 (E): -0.810 0.002 ----- -3.551 -2.730 -0.372 RESID 109 (P): ----- 0.157 ----- -3.234 -2.595 ----- RESID 110 (M): 0.029 0.269 ----- -4.642 -0.349 0.970 RESID 111 (T): -7.425 0.582 ----- -3.892 ----- -0.381 RESID 112 (S): -1.208 -0.724 ----- 0.396 -4.673 0.582 RESID 113 (A): -9.642 -0.161 ----- ----- ----- -0.398 RESID 114 (S): -2.733 0.080 ----- -1.712 -2.965 -0.088 RESID 115 (C): 1.694 0.835 ----- -6.449 15.466 -0.669 RESID 116 (R): -0.955 -0.156 ----- -3.338 -4.069 -0.264 RESID 117 (T): 3.474 -0.344 ----- 0.882 -6.428 0.068 RESID 118 (I): 4.390 0.262 ----- -1.760 -2.696 0.416 RESID 119 (T): 2.931 -0.158 ----- -2.651 -4.394 0.315 RESID 120 (R): 1.559 -0.202 ----- -2.678 -3.188 0.133 RESID 121 (C): 1.486 0.387 ----- -9.865 5.237 -0.125 RESID 122 (K): -1.502 -0.242 ----- -0.647 -3.487 0.296 RESID 123 (P): ----- -0.136 ----- -2.143 -3.172 ----- RESID 124 (E): -4.958 -0.038 ----- -2.567 -3.518 0.507 RESID 125 (D): 2.447 -0.112 ----- -2.130 -4.823 0.262 RESID 126 (T): 0.149 -0.012 ----- -4.604 -3.034 -0.350 RESID 127 (A): -0.655 0.207 ----- -2.487 -0.145 0.135 RESID 128 (C): -0.984 0.642 ----- -9.440 2.736 0.179 RESID 129 (M): 6.295 0.053 ----- -2.849 -2.711 0.204 RESID 130 (T): 3.704 0.266 ----- -2.831 -3.533 -0.167 RESID 131 (T): 0.797 0.033 ----- -3.173 -2.787 0.442 RESID 132 (L): -0.121 -0.133 ----- -1.774 -5.175 0.509 RESID 133 (V): 8.812 -0.538 ----- -1.069 -2.870 0.516 RESID 134 (T): -0.077 0.183 ----- -3.261 -2.255 -0.236 RESID 135 (V): -1.538 0.441 ----- -4.847 -2.536 0.566 RESID 136 (E): -2.888 -0.052 ----- -3.457 2.314 -0.335 RESID 137 (A): 0.427 0.036 ----- -3.474 -2.355 0.520 RESID 138 (E): -1.266 -0.103 ----- -2.798 -3.620 -0.065 RESID 139 (Y): -3.193 0.179 ----- -2.989 -4.164 -0.438 RESID 140 (P): ----- -0.058 ----- -1.867 -3.543 ----- RESID 141 (F): 2.707 0.092 ----- -4.230 -3.017 -0.040 RESID 142 (N): 2.080 -0.234 ----- -1.050 -5.799 1.105 RESID 143 (Q): -1.384 -0.007 ----- -3.123 -2.897 -0.275 RESID 144 (S): 2.960 0.675 ----- -4.784 -2.760 0.041 RESID 145 (P): ----- 0.225 ----- -2.802 -3.151 ----- RESID 146 (V): -0.341 0.018 ----- -1.858 -4.433 0.422 RESID 147 (V): -3.141 0.777 ----- ----- ----- 1.164 RESID 148 (T): -4.553 0.204 ----- -3.162 -3.479 0.360 RESID 149 (R): -6.062 0.624 ----- -3.440 0.359 -1.016 RESID 150 (S): -5.076 0.086 ----- -2.042 -2.890 0.514 RESID 151 (C): 0.582 0.577 ----- -3.534 13.979 -0.177 RESID 152 (S): -1.108 0.102 ----- -2.451 -2.193 0.152 RESID 153 (S): 1.342 0.103 ----- -2.753 -1.603 -0.125 RESID 154 (S): 2.099 -0.036 ----- -4.261 -3.325 0.656 RESID 155 (C): -0.350 -0.005 ----- -3.729 12.447 -0.282 RESID 156 (V): 5.251 -0.281 ----- -2.092 -4.226 0.476 RESID 157 (A): 0.865 -0.169 ----- -3.702 -2.111 0.093 RESID 158 (T): -0.606 -0.217 ----- -2.058 -3.403 0.130 RESID 159 (D): 0.223 -0.085 ----- -2.938 -3.244 0.252 RESID 160 (P): ----- 0.055 ----- -2.632 -2.986 ----- RESID 161 (D): -0.331 0.096 ----- -2.593 -3.252 0.188 RESID 162 (S): 2.929 0.294 ----- -3.434 -1.408 -0.303 RESID 163 (I): -1.246 -0.041 ----- -3.317 -2.862 -0.340 RESID 164 (G): 5.421 ----- ----- -3.027 ----- 0.667 RESID 165 (A): 2.559 0.262 ----- -3.319 -1.774 -0.192 RESID 166 (A): 4.627 0.098 ----- -3.163 -3.394 0.249 RESID 167 (H): -4.190 0.284 ----- -4.246 -1.459 0.130 RESID 168 (L): -2.447 0.073 ----- -2.483 -0.286 0.326 RESID 169 (I): -3.631 0.139 ----- -3.592 -0.574 0.179 RESID 170 (F): -1.839 0.115 ----- -5.042 -4.203 0.645 RESID 171 (C): 3.012 -0.043 ----- -6.024 12.105 0.153 RESID 172 (C): 1.047 -0.122 ----- -5.261 11.350 0.575 RESID 173 (F): 1.599 0.230 ----- -2.185 -1.952 0.192 RESID 174 (R): -1.932 0.175 ----- -3.574 -1.966 -0.310 RESID 175 (D): -4.067 0.018 ----- -2.556 -2.019 -0.346 RESID 176 (L): -4.653 -0.523 ----- -3.131 -5.194 0.543 RESID 177 (C): -3.194 0.321 ----- -6.541 14.363 -0.105 RESID 178 (N): 3.920 -0.036 ----- -2.634 -6.116 1.184 RESID 179 (S): -7.386 0.193 ----- -3.981 -4.215 -1.172 RESID 180 (E): -1.382 0.168 ----- -4.451 -0.718 -0.381 DATA CS_STAT_INFO N RMS: 3.739 ppm Count: 75 Average Difference: 0.548 +/- 3.724 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 81 Average Difference: -0.080 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.757 ppm Count: 78 Average Difference: 3.326 +/- 1.759 ppm DATA CS_STAT_INFO CB RMS: 5.187 ppm Count: 76 Average Difference: 1.010 +/- 5.121 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 75 Average Difference: -0.104 +/- 0.472 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 126.207 1.655 RESID 101 (L): HA 4.634 4.634 4.642 -0.008 RESID 101 (L): CA 51.876 51.876 54.855 -2.978 RESID 101 (L): CB 42.021 42.021 42.566 -0.545 RESID 101 (L): H 8.754 8.754 8.648 0.106 RESID 102 (K): N 121.006 121.006 125.971 -4.965 RESID 102 (K): HA 5.261 5.261 5.112 0.149 RESID 102 (K): CA 51.592 51.592 55.352 -3.760 RESID 102 (K): CB 32.019 32.019 35.957 -3.938 RESID 102 (K): H 7.879 7.879 8.191 -0.312 RESID 103 (C): N 117.708 117.708 120.408 -2.700 RESID 103 (C): HA 4.946 4.946 4.717 0.229 RESID 103 (C): CA 48.998 48.998 58.151 -9.153 RESID 103 (C): CB 38.912 38.912 31.010 7.902 RESID 103 (C): H 8.427 8.427 8.494 -0.067 RESID 104 (Y): N 121.098 121.098 122.530 -1.432 RESID 104 (Y): HA 5.136 5.136 4.655 0.481 RESID 104 (Y): CA 55.542 55.542 58.045 -2.503 RESID 104 (Y): CB 34.783 34.783 36.248 -1.465 RESID 104 (Y): H 8.442 8.442 9.084 -0.642 RESID 105 (T): N 110.634 110.634 113.083 -2.449 RESID 105 (T): HA 4.624 4.624 4.876 -0.252 RESID 105 (T): CA 57.375 57.375 60.158 -2.783 RESID 105 (T): CB 70.082 70.082 70.731 -0.649 RESID 105 (T): H 9.312 9.312 8.159 1.153 RESID 106 (C): N 109.134 109.134 124.345 -15.211 RESID 106 (C): HA 4.842 4.842 4.764 0.078 RESID 106 (C): CA 54.234 54.234 56.655 -2.421 RESID 106 (C): CB 43.098 43.098 28.942 14.156 RESID 106 (C): H 8.260 8.260 8.460 -0.200 RESID 107 (K): N 120.821 120.821 121.574 -0.753 RESID 107 (K): HA 4.368 4.368 4.177 0.191 RESID 107 (K): CA 54.209 54.209 57.933 -3.724 RESID 107 (K): CB 30.567 30.567 32.562 -1.995 RESID 107 (K): H 8.624 8.624 8.772 -0.148 RESID 108 (E): N 118.533 118.533 120.644 -2.111 RESID 108 (E): HA 4.728 4.728 4.761 -0.033 RESID 108 (E): CA 49.712 49.712 53.400 -3.688 RESID 108 (E): CB 27.002 27.002 30.271 -3.269 RESID 108 (E): H 7.627 7.627 8.114 -0.487 RESID 109 (P): HA 4.557 4.557 4.476 0.081 RESID 109 (P): CA 59.633 59.633 62.580 -2.947 RESID 109 (P): CB 28.572 28.572 32.572 -4.000 RESID 110 (M): N 122.942 122.942 117.405 5.537 RESID 110 (M): HA 4.827 4.827 4.153 0.674 RESID 110 (M): CA 51.502 51.502 58.185 -6.683 RESID 110 (M): CB 34.636 34.636 32.180 2.456 RESID 110 (M): H 9.017 9.017 8.497 0.520 RESID 111 (T): N 110.441 110.441 109.011 1.430 RESID 111 (T): HA 4.534 4.534 4.085 0.449 RESID 111 (T): CA 59.025 59.025 64.236 -5.211 RESID 111 (T): H 8.282 8.282 7.854 0.428 RESID 112 (S): N 115.495 115.495 117.547 -2.052 RESID 112 (S): HA 3.890 3.890 4.487 -0.597 RESID 112 (S): CA 57.930 57.930 57.409 0.521 RESID 112 (S): CB 59.493 59.493 64.590 -5.097 RESID 112 (S): H 8.739 8.739 7.727 1.012 RESID 113 (A): N 119.080 119.080 126.058 -6.978 RESID 113 (A): HA 4.015 4.015 4.370 -0.355 RESID 113 (A): H 8.374 8.374 8.295 0.079 RESID 114 (S): N 110.843 110.843 111.865 -1.022 RESID 114 (S): HA 4.515 4.515 4.077 0.438 RESID 114 (S): CA 55.891 55.891 58.852 -2.961 RESID 114 (S): CB 61.376 61.376 61.611 -0.235 RESID 114 (S): H 7.561 7.561 8.730 -1.169 RESID 115 (C): N 124.537 124.537 121.742 2.795 RESID 115 (C): HA 5.081 5.081 4.376 0.705 RESID 115 (C): CA 53.227 53.227 58.878 -5.651 RESID 115 (C): CB 41.064 41.064 24.927 16.137 RESID 115 (C): H 7.576 7.576 8.571 -0.995 RESID 116 (R): N 121.872 121.872 128.976 -7.104 RESID 116 (R): HA 4.495 4.495 4.526 -0.031 RESID 116 (R): CA 51.903 51.903 55.761 -3.858 RESID 116 (R): CB 28.608 28.608 32.188 -3.580 RESID 116 (R): H 7.869 7.869 7.880 -0.011 RESID 117 (T): N 119.541 119.541 116.522 3.019 RESID 117 (T): HA 4.311 4.311 4.614 -0.303 RESID 117 (T): CA 61.472 61.472 61.197 0.275 RESID 117 (T): CB 65.543 65.543 71.813 -6.270 RESID 117 (T): H 8.309 8.309 8.334 -0.025 RESID 118 (I): N 129.953 129.953 125.798 4.155 RESID 118 (I): HA 3.924 3.924 3.868 0.056 RESID 118 (I): CA 60.351 60.351 62.150 -1.799 RESID 118 (I): CB 34.735 34.735 37.692 -2.957 RESID 118 (I): H 8.949 8.949 8.606 0.343 RESID 119 (T): N 126.753 126.753 123.148 3.605 RESID 119 (T): HA 4.475 4.475 4.635 -0.160 RESID 119 (T): CA 58.200 58.200 60.769 -2.569 RESID 119 (T): CB 67.794 67.794 71.877 -4.083 RESID 119 (T): H 8.711 8.711 8.346 0.365 RESID 120 (R): N 126.298 126.298 124.376 1.922 RESID 120 (R): HA 4.293 4.293 4.491 -0.198 RESID 120 (R): CA 53.380 53.380 55.808 -2.428 RESID 120 (R): CB 26.640 26.640 30.383 -3.743 RESID 120 (R): H 8.549 8.549 8.495 0.054 RESID 121 (C): N 125.959 125.959 124.583 1.376 RESID 121 (C): HA 4.774 4.774 4.393 0.381 RESID 121 (C): CA 48.887 48.887 58.707 -9.820 RESID 121 (C): CB 33.669 33.669 28.311 5.358 RESID 121 (C): H 8.747 8.747 8.636 0.111 RESID 122 (K): N 119.892 119.892 121.778 -1.886 RESID 122 (K): HA 4.489 4.489 4.504 -0.015 RESID 122 (K): CA 52.781 52.781 54.940 -2.159 RESID 122 (K): CB 27.458 27.458 31.859 -4.401 RESID 122 (K): H 8.576 8.576 8.420 0.156 RESID 123 (P): HA 4.249 4.249 4.348 -0.099 RESID 123 (P): CA 63.009 63.009 64.640 -1.631 RESID 123 (P): CB 28.688 28.688 32.023 -3.335 RESID 124 (E): N 112.877 112.877 117.269 -4.392 RESID 124 (E): HA 4.222 4.222 4.163 0.059 RESID 124 (E): CA 54.020 54.020 57.124 -3.104 RESID 124 (E): CB 25.773 25.773 29.026 -3.253 RESID 124 (E): H 8.892 8.892 8.584 0.308 RESID 125 (D): N 120.983 120.983 120.412 0.571 RESID 125 (D): HA 4.514 4.514 4.752 -0.238 RESID 125 (D): CA 53.162 53.162 54.734 -1.572 RESID 125 (D): CB 37.075 37.075 41.988 -4.913 RESID 125 (D): H 7.675 7.675 7.372 0.303 RESID 126 (T): N 110.714 110.714 111.438 -0.724 RESID 126 (T): HA 4.445 4.445 4.515 -0.070 RESID 126 (T): CA 57.795 57.795 61.524 -3.729 RESID 126 (T): CB 68.080 68.080 70.714 -2.634 RESID 126 (T): H 8.139 8.139 8.012 0.127 RESID 127 (A): N 123.060 123.060 123.151 -0.091 RESID 127 (A): HA 4.969 4.969 5.081 -0.112 RESID 127 (A): CA 47.826 47.826 50.225 -2.399 RESID 127 (A): CB 21.011 21.011 21.653 -0.642 RESID 127 (A): H 8.408 8.408 7.844 0.564 RESID 128 (C): N 115.816 115.816 117.600 -1.784 RESID 128 (C): HA 5.405 5.405 4.760 0.645 RESID 128 (C): CA 49.138 49.138 58.485 -9.347 RESID 128 (C): CB 33.728 33.728 31.050 2.678 RESID 128 (C): H 8.764 8.764 8.627 0.137 RESID 129 (M): N 126.078 126.078 119.513 6.565 RESID 129 (M): HA 5.485 5.485 5.424 0.061 RESID 129 (M): CA 51.630 51.630 54.473 -2.843 RESID 129 (M): CB 35.308 35.308 38.019 -2.711 RESID 129 (M): H 9.366 9.366 9.184 0.182 RESID 130 (T): N 123.706 123.706 121.188 2.518 RESID 130 (T): HA 5.177 5.177 4.714 0.463 RESID 130 (T): CA 59.260 59.260 61.752 -2.493 RESID 130 (T): CB 68.549 68.549 71.166 -2.617 RESID 130 (T): H 8.903 8.903 9.040 -0.137 RESID 131 (T): N 123.644 123.644 124.028 -0.384 RESID 131 (T): HA 5.110 5.110 4.789 0.321 RESID 131 (T): CA 58.370 58.370 63.158 -4.788 RESID 131 (T): CB 66.519 66.519 69.062 -2.543 RESID 131 (T): H 9.284 9.284 8.512 0.772 RESID 132 (L): N 128.424 128.424 128.896 -0.472 RESID 132 (L): HA 4.749 4.749 4.914 -0.165 RESID 132 (L): CA 51.916 51.916 53.694 -1.778 RESID 132 (L): CB 40.734 40.734 46.702 -5.968 RESID 132 (L): H 9.132 9.132 8.957 0.175 RESID 133 (V): N 126.950 126.950 123.111 3.839 RESID 133 (V): HA 4.073 4.073 4.531 -0.458 RESID 133 (V): CA 60.262 60.262 61.945 -1.683 RESID 133 (V): CB 29.588 29.588 33.148 -3.560 RESID 133 (V): H 8.781 8.781 8.626 0.155 RESID 134 (T): N 115.286 115.286 121.883 -6.597 RESID 134 (T): HA 4.473 4.473 4.767 -0.294 RESID 134 (T): CA 58.340 58.340 60.605 -2.265 RESID 134 (T): CB 66.590 66.590 70.594 -4.003 RESID 134 (T): H 7.870 7.870 8.144 -0.274 RESID 135 (V): N 121.196 121.196 120.111 1.085 RESID 135 (V): HA 4.291 4.291 4.325 -0.034 RESID 135 (V): CA 58.549 58.549 62.400 -3.851 RESID 135 (V): CB 30.204 30.204 32.942 -2.738 RESID 135 (V): H 8.142 8.142 8.476 -0.334 RESID 136 (E): N 123.911 123.911 119.073 4.838 RESID 136 (E): HA 4.322 4.322 4.062 0.260 RESID 136 (E): CA 53.456 53.456 56.433 -2.977 RESID 136 (E): CB 32.388 32.388 29.484 2.904 RESID 136 (E): H 8.424 8.424 8.294 0.130 RESID 137 (A): N 124.105 124.105 123.619 0.486 RESID 137 (A): HA 4.288 4.288 4.363 -0.075 RESID 137 (A): CA 49.707 49.707 51.633 -1.926 RESID 137 (A): CB 16.293 16.293 20.761 -4.468 RESID 137 (A): H 8.292 8.292 7.777 0.515 RESID 138 (E): N 117.459 117.459 122.890 -5.431 RESID 138 (E): HA 4.262 4.262 4.116 0.146 RESID 138 (E): CA 53.603 53.603 56.260 -2.656 RESID 138 (E): CB 26.856 26.856 29.916 -3.060 RESID 138 (E): H 8.137 8.137 8.496 -0.359 RESID 139 (Y): N 119.908 119.908 121.686 -1.778 RESID 139 (Y): HA 4.796 4.796 4.879 -0.083 RESID 139 (Y): CA 52.684 52.684 53.857 -1.173 RESID 139 (Y): CB 35.389 35.389 37.896 -2.507 RESID 139 (Y): H 7.916 7.916 7.694 0.222 RESID 140 (P): HA 4.340 4.340 4.643 -0.303 RESID 140 (P): CA 60.669 60.669 63.933 -3.264 RESID 140 (P): CB 28.512 28.512 30.433 -1.921 RESID 141 (F): N 117.257 117.257 124.591 -7.334 RESID 141 (F): HA 4.603 4.603 4.548 0.055 RESID 141 (F): CA 54.567 54.567 57.831 -3.264 RESID 141 (F): CB 35.676 35.676 41.588 -5.912 RESID 141 (F): H 7.755 7.755 7.972 -0.217 RESID 142 (N): N 118.560 118.560 124.176 -5.616 RESID 142 (N): HA 4.655 4.655 4.615 0.040 RESID 142 (N): CA 50.310 50.310 53.788 -3.478 RESID 142 (N): CB 35.355 35.355 38.407 -3.052 RESID 142 (N): H 8.101 8.101 8.427 -0.326 RESID 143 (Q): N 119.234 119.234 122.971 -3.737 RESID 143 (Q): HA 4.379 4.379 4.319 0.060 RESID 143 (Q): CA 52.922 52.922 56.051 -3.129 RESID 143 (Q): CB 26.499 26.499 28.781 -2.282 RESID 143 (Q): H 8.222 8.222 8.565 -0.343 RESID 144 (S): N 117.221 117.221 116.836 0.385 RESID 144 (S): HA 4.830 4.830 4.396 0.434 RESID 144 (S): CA 53.218 53.218 57.824 -4.606 RESID 144 (S): CB 60.633 60.633 63.458 -2.825 RESID 144 (S): H 8.248 8.248 8.156 0.092 RESID 145 (P): HA 4.574 4.574 4.431 0.143 RESID 145 (P): CA 60.040 60.040 62.928 -2.888 RESID 145 (P): CB 29.313 29.313 31.282 -1.969 RESID 146 (V): N 120.628 120.628 123.727 -3.099 RESID 146 (V): HA 4.304 4.304 4.316 -0.012 RESID 146 (V): CA 58.340 58.340 61.023 -2.683 RESID 146 (V): CB 30.060 30.060 34.935 -4.875 RESID 146 (V): H 8.330 8.330 7.781 0.549 RESID 147 (V): N 116.972 116.972 119.376 -2.404 RESID 147 (V): HA 5.704 5.704 4.620 1.084 RESID 147 (V): H 9.040 9.040 8.082 0.958 RESID 148 (T): N 107.103 107.103 115.578 -8.475 RESID 148 (T): HA 4.906 4.906 4.600 0.306 RESID 148 (T): CA 58.020 58.020 61.077 -3.057 RESID 148 (T): CB 67.765 67.765 69.164 -1.399 RESID 148 (T): H 8.442 8.442 8.231 0.211 RESID 149 (R): N 120.370 120.370 128.527 -8.157 RESID 149 (R): HA 5.631 5.631 4.745 0.886 RESID 149 (R): CA 51.979 51.979 56.201 -4.222 RESID 149 (R): CB 33.261 33.261 31.770 1.491 RESID 149 (R): H 7.623 7.623 8.395 -0.772 RESID 150 (S): N 113.789 113.789 118.350 -4.561 RESID 150 (S): HA 4.790 4.790 4.718 0.072 RESID 150 (S): CA 54.647 54.647 56.978 -2.331 RESID 150 (S): CB 63.412 63.412 65.932 -2.520 RESID 150 (S): H 8.709 8.709 8.384 0.325 RESID 151 (C): N 120.824 120.824 119.837 0.987 RESID 151 (C): HA 5.141 5.141 4.596 0.545 RESID 151 (C): CA 55.095 55.095 58.290 -3.195 RESID 151 (C): CB 42.021 42.021 28.056 13.965 RESID 151 (C): H 8.473 8.473 8.441 0.032 RESID 152 (S): N 115.253 115.253 115.656 -0.403 RESID 152 (S): HA 4.834 4.834 4.814 0.020 RESID 152 (S): CA 54.771 54.771 56.631 -1.860 RESID 152 (S): CB 62.761 62.761 64.618 -1.857 RESID 152 (S): H 9.052 9.052 8.768 0.284 RESID 153 (S): N 120.787 120.787 116.617 4.170 RESID 153 (S): HA 4.930 4.930 4.762 0.168 RESID 153 (S): CA 55.479 55.479 57.550 -2.071 RESID 153 (S): CB 61.137 61.137 63.099 -1.962 RESID 153 (S): H 8.783 8.783 8.822 -0.039 RESID 154 (S): N 117.808 117.808 115.073 2.735 RESID 154 (S): HA 4.555 4.555 4.643 -0.088 RESID 154 (S): CA 54.084 54.084 58.271 -4.187 RESID 154 (S): CB 60.141 60.141 64.316 -4.175 RESID 154 (S): H 8.300 8.300 7.647 0.653 RESID 155 (C): N 125.978 125.978 125.805 0.173 RESID 155 (C): HA 4.372 4.372 4.410 -0.038 RESID 155 (C): CA 55.638 55.638 59.979 -4.341 RESID 155 (C): CB 37.300 37.300 24.839 12.461 RESID 155 (C): H 8.668 8.668 8.916 -0.248 RESID 156 (V): N 129.527 129.527 127.954 1.573 RESID 156 (V): HA 4.165 4.165 4.283 -0.118 RESID 156 (V): CA 58.943 58.943 61.181 -2.237 RESID 156 (V): CB 30.381 30.381 36.279 -5.898 RESID 156 (V): H 8.239 8.239 8.064 0.175 RESID 157 (A): N 130.280 130.280 130.602 -0.322 RESID 157 (A): HA 4.142 4.142 4.345 -0.203 RESID 157 (A): CA 49.047 49.047 52.738 -3.691 RESID 157 (A): CB 16.567 16.567 18.732 -2.165 RESID 157 (A): H 8.414 8.414 8.429 -0.015 RESID 158 (T): N 115.127 115.127 116.724 -1.597 RESID 158 (T): HA 4.214 4.214 4.318 -0.104 RESID 158 (T): CA 59.207 59.207 62.280 -3.073 RESID 158 (T): CB 66.814 66.814 70.351 -3.537 RESID 158 (T): H 8.219 8.219 8.320 -0.101 RESID 159 (D): N 125.274 125.274 125.752 -0.478 RESID 159 (D): HA 4.858 4.858 4.985 -0.127 RESID 159 (D): CA 49.315 49.315 52.767 -3.452 RESID 159 (D): CB 38.260 38.260 41.380 -3.120 RESID 159 (D): H 8.548 8.548 8.545 0.003 RESID 160 (P): HA 4.380 4.380 4.330 0.050 RESID 160 (P): CA 61.319 61.319 64.192 -2.873 RESID 160 (P): CB 29.002 29.002 32.356 -3.354 RESID 161 (D): N 116.981 116.981 118.084 -1.103 RESID 161 (D): HA 4.709 4.709 4.559 0.150 RESID 161 (D): CA 51.383 51.383 54.592 -3.209 RESID 161 (D): CB 37.609 37.609 40.779 -3.170 RESID 161 (D): H 8.402 8.402 7.911 0.491 RESID 162 (S): N 115.678 115.678 112.503 3.175 RESID 162 (S): HA 4.477 4.477 4.042 0.435 RESID 162 (S): CA 55.371 55.371 59.508 -4.137 RESID 162 (S): CB 60.763 60.763 62.026 -1.263 RESID 162 (S): H 7.865 7.865 8.190 -0.325 RESID 163 (I): N 122.425 122.425 118.599 3.826 RESID 163 (I): HA 4.190 4.190 4.113 0.077 RESID 163 (I): CA 58.539 58.539 62.743 -4.205 RESID 163 (I): CB 35.563 35.563 38.213 -2.650 RESID 163 (I): H 8.098 8.098 8.062 0.036 RESID 164 (G): N 112.830 112.830 106.465 6.365 RESID 164 (G): CA 42.342 42.342 44.341 -1.999 RESID 164 (G): H 8.564 8.564 7.993 0.571 RESID 165 (A): N 123.606 123.606 122.005 1.601 RESID 165 (A): HA 4.318 4.318 3.603 0.715 RESID 165 (A): CA 49.188 49.188 52.778 -3.590 RESID 165 (A): CB 16.158 16.158 17.744 -1.586 RESID 165 (A): H 7.901 7.901 7.794 0.107 RESID 166 (A): N 122.736 122.736 120.990 1.746 RESID 166 (A): HA 4.232 4.232 4.481 -0.249 RESID 166 (A): CA 49.778 49.778 50.994 -1.216 RESID 166 (A): CB 16.171 16.171 17.912 -1.741 RESID 166 (A): H 8.243 8.243 8.159 0.084 RESID 167 (H): N 114.237 114.237 117.999 -3.762 RESID 167 (H): HA 4.987 4.987 4.422 0.565 RESID 167 (H): CA 51.148 51.148 57.857 -6.709 RESID 167 (H): CB 27.221 27.221 30.109 -2.888 RESID 167 (H): H 7.931 7.931 7.815 0.116 RESID 168 (L): N 123.034 123.034 122.044 0.990 RESID 168 (L): HA 4.480 4.480 4.513 -0.033 RESID 168 (L): CA 52.044 52.044 53.974 -1.930 RESID 168 (L): CB 40.719 40.719 39.694 1.025 RESID 168 (L): H 8.371 8.371 7.599 0.772 RESID 169 (I): N 121.493 121.493 123.749 -2.256 RESID 169 (I): HA 4.907 4.907 4.772 0.135 RESID 169 (I): CA 56.856 56.856 60.439 -3.583 RESID 169 (I): CB 37.464 37.464 37.763 -0.298 RESID 169 (I): H 8.097 8.097 7.668 0.429 RESID 170 (F): N 125.500 125.500 127.180 -1.680 RESID 170 (F): HA 4.930 4.930 4.703 0.227 RESID 170 (F): CA 52.803 52.803 58.514 -5.711 RESID 170 (F): CB 38.773 38.773 42.092 -3.319 RESID 170 (F): H 9.246 9.246 8.190 1.056 RESID 171 (C): N 118.630 118.630 114.868 3.762 RESID 171 (C): HA 5.361 5.361 5.403 -0.042 RESID 171 (C): CA 49.869 49.869 56.203 -6.335 RESID 171 (C): CB 42.371 42.371 30.048 12.323 RESID 171 (C): H 8.577 8.577 8.245 0.332 RESID 172 (C): N 118.255 118.255 115.617 2.638 RESID 172 (C): HA 4.459 4.459 4.419 0.040 RESID 172 (C): CA 51.892 51.892 57.316 -5.423 RESID 172 (C): CB 41.131 41.131 29.407 11.725 RESID 172 (C): H 8.679 8.679 8.360 0.319 RESID 173 (F): N 119.428 119.428 117.789 1.639 RESID 173 (F): HA 5.148 5.148 5.138 0.010 RESID 173 (F): CA 55.243 55.243 57.304 -2.061 RESID 173 (F): CB 37.440 37.440 39.850 -2.410 RESID 173 (F): H 8.810 8.810 8.478 0.332 RESID 174 (R): N 119.247 119.247 121.355 -2.108 RESID 174 (R): HA 4.774 4.774 4.601 0.173 RESID 174 (R): CA 51.136 51.136 54.866 -3.730 RESID 174 (R): CB 31.229 31.229 33.307 -2.079 RESID 174 (R): H 7.450 7.450 7.764 -0.314 RESID 175 (D): N 119.844 119.844 123.401 -3.557 RESID 175 (D): HA 4.846 4.846 4.843 0.003 RESID 175 (D): CA 52.514 52.514 55.142 -2.628 RESID 175 (D): CB 38.535 38.535 40.394 -1.859 RESID 175 (D): H 8.290 8.290 8.611 -0.321 RESID 176 (L): N 114.448 114.448 118.824 -4.376 RESID 176 (L): HA 3.344 3.344 3.698 -0.354 RESID 176 (L): CA 52.139 52.139 55.197 -3.058 RESID 176 (L): CB 33.886 33.886 38.962 -5.075 RESID 176 (L): H 9.298 9.298 8.563 0.735 RESID 177 (C): N 112.101 112.101 115.154 -3.053 RESID 177 (C): HA 4.547 4.547 4.212 0.335 RESID 177 (C): CA 53.532 53.532 60.041 -6.509 RESID 177 (C): CB 41.582 41.582 27.204 14.378 RESID 177 (C): H 7.834 7.834 7.900 -0.066 RESID 178 (N): N 122.157 122.157 118.916 3.241 RESID 178 (N): HA 4.778 4.778 4.782 -0.004 RESID 178 (N): CA 49.564 49.564 52.227 -2.663 RESID 178 (N): CB 33.138 33.138 39.542 -6.404 RESID 178 (N): H 9.014 9.014 7.889 1.125 RESID 179 (S): N 109.444 109.444 115.349 -5.905 RESID 179 (S): HA 3.945 3.945 4.286 -0.341 RESID 179 (S): CA 55.092 55.092 58.067 -2.975 RESID 179 (S): CB 59.118 59.118 63.946 -4.828 RESID 179 (S): H 7.482 7.482 8.678 -1.196 RESID 180 (E): N 120.035 120.035 121.309 -1.274 RESID 180 (E): HA 4.359 4.359 4.340 0.019 RESID 180 (E): CA 52.226 52.226 57.075 -4.849 RESID 180 (E): CB 28.439 28.439 30.703 -2.264 RESID 180 (E): H 7.936 7.936 8.112 -0.176 N HA C CA CB H RESID 102 (K): -4.965 0.149 ----- -3.760 -3.938 -0.312 RESID 103 (C): -2.700 0.229 ----- -9.153 7.902 -0.067 RESID 104 (Y): -1.432 0.481 ----- -2.503 -1.465 -0.642 RESID 105 (T): -2.449 -0.252 ----- -2.783 -0.649 1.153 RESID 106 (C): -15.211 0.078 ----- -2.421 14.156 -0.200 RESID 107 (K): -0.753 0.191 ----- -3.724 -1.995 -0.148 RESID 108 (E): -2.111 -0.033 ----- -3.688 -3.269 -0.487 RESID 109 (P): ----- 0.081 ----- -2.947 -4.000 ----- RESID 110 (M): 5.537 0.674 ----- -6.683 2.456 0.520 RESID 111 (T): 1.430 0.449 ----- -5.211 ----- 0.428 RESID 112 (S): -2.052 -0.597 ----- 0.521 -5.097 1.012 RESID 113 (A): -6.978 -0.355 ----- ----- ----- 0.079 RESID 114 (S): -1.022 0.438 ----- -2.961 -0.235 -1.169 RESID 115 (C): 2.795 0.705 ----- -5.651 16.137 -0.995 RESID 116 (R): -7.104 -0.031 ----- -3.858 -3.580 -0.011 RESID 117 (T): 3.019 -0.303 ----- 0.275 -6.270 -0.025 RESID 118 (I): 4.155 0.056 ----- -1.799 -2.957 0.343 RESID 119 (T): 3.605 -0.160 ----- -2.569 -4.083 0.365 RESID 120 (R): 1.922 -0.198 ----- -2.428 -3.743 0.054 RESID 121 (C): 1.376 0.381 ----- -9.820 5.358 0.111 RESID 122 (K): -1.886 -0.015 ----- -2.159 -4.401 0.156 RESID 123 (P): ----- -0.099 ----- -1.631 -3.335 ----- RESID 124 (E): -4.392 0.059 ----- -3.104 -3.253 0.308 RESID 125 (D): 0.571 -0.238 ----- -1.572 -4.913 0.303 RESID 126 (T): -0.724 -0.070 ----- -3.729 -2.634 0.127 RESID 127 (A): -0.091 -0.112 ----- -2.399 -0.642 0.564 RESID 128 (C): -1.784 0.645 ----- -9.347 2.678 0.137 RESID 129 (M): 6.565 0.061 ----- -2.843 -2.711 0.182 RESID 130 (T): 2.518 0.463 ----- -2.493 -2.617 -0.137 RESID 131 (T): -0.384 0.321 ----- -4.788 -2.543 0.772 RESID 132 (L): -0.472 -0.165 ----- -1.778 -5.968 0.175 RESID 133 (V): 3.839 -0.458 ----- -1.683 -3.560 0.155 RESID 134 (T): -6.597 -0.294 ----- -2.265 -4.003 -0.274 RESID 135 (V): 1.085 -0.034 ----- -3.851 -2.738 -0.334 RESID 136 (E): 4.838 0.260 ----- -2.977 2.904 0.130 RESID 137 (A): 0.486 -0.075 ----- -1.926 -4.468 0.515 RESID 138 (E): -5.431 0.146 ----- -2.656 -3.060 -0.359 RESID 139 (Y): -1.778 -0.083 ----- -1.173 -2.507 0.222 RESID 140 (P): ----- -0.303 ----- -3.264 -1.921 ----- RESID 141 (F): -7.334 0.055 ----- -3.264 -5.912 -0.217 RESID 142 (N): -5.616 0.040 ----- -3.478 -3.052 -0.326 RESID 143 (Q): -3.737 0.060 ----- -3.129 -2.282 -0.343 RESID 144 (S): 0.385 0.434 ----- -4.606 -2.825 0.092 RESID 145 (P): ----- 0.143 ----- -2.888 -1.969 ----- RESID 146 (V): -3.099 -0.012 ----- -2.683 -4.875 0.549 RESID 147 (V): -2.404 1.084 ----- ----- ----- 0.958 RESID 148 (T): -8.475 0.306 ----- -3.057 -1.399 0.211 RESID 149 (R): -8.157 0.886 ----- -4.222 1.491 -0.772 RESID 150 (S): -4.561 0.072 ----- -2.331 -2.520 0.325 RESID 151 (C): 0.987 0.545 ----- -3.195 13.965 0.032 RESID 152 (S): -0.403 0.020 ----- -1.860 -1.857 0.284 RESID 153 (S): 4.170 0.168 ----- -2.071 -1.962 -0.039 RESID 154 (S): 2.735 -0.088 ----- -4.187 -4.175 0.653 RESID 155 (C): 0.173 -0.038 ----- -4.341 12.461 -0.248 RESID 156 (V): 1.573 -0.118 ----- -2.237 -5.898 0.175 RESID 157 (A): -0.322 -0.203 ----- -3.691 -2.165 -0.015 RESID 158 (T): -1.597 -0.104 ----- -3.073 -3.537 -0.101 RESID 159 (D): -0.478 -0.127 ----- -3.452 -3.120 0.003 RESID 160 (P): ----- 0.050 ----- -2.873 -3.354 ----- RESID 161 (D): -1.103 0.150 ----- -3.209 -3.170 0.491 RESID 162 (S): 3.175 0.435 ----- -4.137 -1.263 -0.325 RESID 163 (I): 3.826 0.077 ----- -4.205 -2.650 0.036 RESID 164 (G): 6.365 ----- ----- -1.999 ----- 0.571 RESID 165 (A): 1.601 0.715 ----- -3.590 -1.586 0.107 RESID 166 (A): 1.746 -0.249 ----- -1.216 -1.741 0.084 RESID 167 (H): -3.762 0.565 ----- -6.709 -2.888 0.116 RESID 168 (L): 0.990 -0.033 ----- -1.930 1.025 0.772 RESID 169 (I): -2.256 0.135 ----- -3.583 -0.298 0.429 RESID 170 (F): -1.680 0.227 ----- -5.711 -3.319 1.056 RESID 171 (C): 3.762 -0.042 ----- -6.335 12.323 0.332 RESID 172 (C): 2.638 0.040 ----- -5.423 11.725 0.319 RESID 173 (F): 1.639 0.010 ----- -2.061 -2.410 0.332 RESID 174 (R): -2.108 0.173 ----- -3.730 -2.079 -0.314 RESID 175 (D): -3.557 0.003 ----- -2.628 -1.859 -0.321 RESID 176 (L): -4.376 -0.354 ----- -3.058 -5.075 0.735 RESID 177 (C): -3.053 0.335 ----- -6.509 14.378 -0.066 RESID 178 (N): 3.241 -0.004 ----- -2.663 -6.404 1.125 RESID 179 (S): -5.905 -0.341 ----- -2.975 -4.828 -1.196 RESID 180 (E): -1.274 0.019 ----- -4.849 -2.264 -0.176 DATA CS_STAT_INFO N RMS: 3.964 ppm Count: 75 Average Difference: 0.816 +/- 3.905 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 81 Average Difference: -0.084 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.876 ppm Count: 78 Average Difference: 3.422 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 5.304 ppm Count: 76 Average Difference: 0.933 +/- 5.256 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 75 Average Difference: -0.108 +/- 0.473 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 101 (L): N 127.862 127.862 124.321 3.541 RESID 101 (L): HA 4.634 4.634 4.585 0.049 RESID 101 (L): CA 51.876 51.876 54.649 -2.773 RESID 101 (L): CB 42.021 42.021 42.319 -0.298 RESID 101 (L): H 8.754 8.754 8.628 0.126 RESID 102 (K): N 121.006 121.006 125.912 -4.906 RESID 102 (K): HA 5.261 5.261 5.227 0.034 RESID 102 (K): CA 51.592 51.592 54.907 -3.315 RESID 102 (K): CB 32.019 32.019 35.138 -3.119 RESID 102 (K): H 7.879 7.879 8.272 -0.393 RESID 103 (C): N 117.708 117.708 121.194 -3.486 RESID 103 (C): HA 4.946 4.946 4.765 0.181 RESID 103 (C): CA 48.998 48.998 58.130 -9.133 RESID 103 (C): CB 38.912 38.912 31.340 7.572 RESID 103 (C): H 8.427 8.427 8.549 -0.122 RESID 104 (Y): N 121.098 121.098 123.041 -1.943 RESID 104 (Y): HA 5.136 5.136 4.558 0.578 RESID 104 (Y): CA 55.542 55.542 57.455 -1.913 RESID 104 (Y): CB 34.783 34.783 36.341 -1.558 RESID 104 (Y): H 8.442 8.442 8.801 -0.359 RESID 105 (T): N 110.634 110.634 114.130 -3.496 RESID 105 (T): HA 4.624 4.624 4.656 -0.032 RESID 105 (T): CA 57.375 57.375 60.672 -3.297 RESID 105 (T): CB 70.082 70.082 70.601 -0.519 RESID 105 (T): H 9.312 9.312 8.236 1.076 RESID 106 (C): N 109.134 109.134 125.143 -16.009 RESID 106 (C): HA 4.842 4.842 4.591 0.251 RESID 106 (C): CA 54.234 54.234 57.349 -3.115 RESID 106 (C): CB 43.098 43.098 29.445 13.653 RESID 106 (C): H 8.260 8.260 8.260 -0.000 RESID 107 (K): N 120.821 120.821 120.738 0.083 RESID 107 (K): HA 4.368 4.368 4.385 -0.017 RESID 107 (K): CA 54.209 54.209 57.050 -2.841 RESID 107 (K): CB 30.567 30.567 33.135 -2.568 RESID 107 (K): H 8.624 8.624 8.770 -0.146 RESID 108 (E): N 118.533 118.533 119.769 -1.236 RESID 108 (E): HA 4.728 4.728 4.765 -0.037 RESID 108 (E): CA 49.712 49.712 53.782 -4.070 RESID 108 (E): CB 27.002 27.002 29.100 -2.098 RESID 108 (E): H 7.627 7.627 8.118 -0.491 RESID 109 (P): HA 4.557 4.557 4.415 0.142 RESID 109 (P): CA 59.633 59.633 64.378 -4.745 RESID 109 (P): CB 28.572 28.572 32.027 -3.455 RESID 110 (M): N 122.942 122.942 116.619 6.323 RESID 110 (M): HA 4.827 4.827 4.560 0.267 RESID 110 (M): CA 51.502 51.502 55.818 -4.316 RESID 110 (M): CB 34.636 34.636 33.214 1.422 RESID 110 (M): H 9.017 9.017 7.902 1.115 RESID 111 (T): N 110.441 110.441 112.584 -2.143 RESID 111 (T): HA 4.534 4.534 4.346 0.188 RESID 111 (T): CA 59.025 59.025 61.322 -2.297 RESID 111 (T): H 8.282 8.282 7.371 0.911 RESID 112 (S): N 115.495 115.495 116.509 -1.014 RESID 112 (S): HA 3.890 3.890 4.401 -0.511 RESID 112 (S): CA 57.930 57.930 58.567 -0.637 RESID 112 (S): CB 59.493 59.493 63.190 -3.697 RESID 112 (S): H 8.739 8.739 8.515 0.224 RESID 113 (A): N 119.080 119.080 124.394 -5.314 RESID 113 (A): HA 4.015 4.015 4.242 -0.227 RESID 113 (A): H 8.374 8.374 7.698 0.676 RESID 114 (S): N 110.843 110.843 115.800 -4.957 RESID 114 (S): HA 4.515 4.515 4.253 0.262 RESID 114 (S): CA 55.891 55.891 58.598 -2.707 RESID 114 (S): CB 61.376 61.376 62.496 -1.120 RESID 114 (S): H 7.561 7.561 8.353 -0.792 RESID 115 (C): N 124.537 124.537 126.748 -2.211 RESID 115 (C): HA 5.081 5.081 4.275 0.806 RESID 115 (C): CA 53.227 53.227 59.575 -6.348 RESID 115 (C): CB 41.064 41.064 24.934 16.130 RESID 115 (C): H 7.576 7.576 8.667 -1.091 RESID 116 (R): N 121.872 121.872 128.058 -6.186 RESID 116 (R): HA 4.495 4.495 4.538 -0.043 RESID 116 (R): CA 51.903 51.903 55.747 -3.844 RESID 116 (R): CB 28.608 28.608 32.954 -4.346 RESID 116 (R): H 7.869 7.869 7.833 0.036 RESID 117 (T): N 119.541 119.541 117.012 2.529 RESID 117 (T): HA 4.311 4.311 4.627 -0.316 RESID 117 (T): CA 61.472 61.472 61.666 -0.194 RESID 117 (T): CB 65.543 65.543 71.831 -6.288 RESID 117 (T): H 8.309 8.309 8.268 0.041 RESID 118 (I): N 129.953 129.953 126.239 3.714 RESID 118 (I): HA 3.924 3.924 3.765 0.159 RESID 118 (I): CA 60.351 60.351 62.236 -1.885 RESID 118 (I): CB 34.735 34.735 37.439 -2.704 RESID 118 (I): H 8.949 8.949 8.579 0.370 RESID 119 (T): N 126.753 126.753 123.042 3.711 RESID 119 (T): HA 4.475 4.475 4.636 -0.161 RESID 119 (T): CA 58.200 58.200 60.701 -2.501 RESID 119 (T): CB 67.794 67.794 72.010 -4.216 RESID 119 (T): H 8.711 8.711 8.471 0.240 RESID 120 (R): N 126.298 126.298 124.109 2.189 RESID 120 (R): HA 4.293 4.293 4.501 -0.208 RESID 120 (R): CA 53.380 53.380 55.851 -2.471 RESID 120 (R): CB 26.640 26.640 30.266 -3.626 RESID 120 (R): H 8.549 8.549 8.481 0.068 RESID 121 (C): N 125.959 125.959 125.141 0.818 RESID 121 (C): HA 4.774 4.774 4.399 0.375 RESID 121 (C): CA 48.887 48.887 58.822 -9.935 RESID 121 (C): CB 33.669 33.669 28.202 5.467 RESID 121 (C): H 8.747 8.747 8.735 0.012 RESID 122 (K): N 119.892 119.892 122.737 -2.845 RESID 122 (K): HA 4.489 4.489 4.603 -0.114 RESID 122 (K): CA 52.781 52.781 54.742 -1.961 RESID 122 (K): CB 27.458 27.458 31.677 -4.219 RESID 122 (K): H 8.576 8.576 8.408 0.168 RESID 123 (P): HA 4.249 4.249 4.352 -0.103 RESID 123 (P): CA 63.009 63.009 64.936 -1.927 RESID 123 (P): CB 28.688 28.688 32.014 -3.326 RESID 124 (E): N 112.877 112.877 118.370 -5.493 RESID 124 (E): HA 4.222 4.222 4.245 -0.023 RESID 124 (E): CA 54.020 54.020 56.939 -2.919 RESID 124 (E): CB 25.773 25.773 29.456 -3.683 RESID 124 (E): H 8.892 8.892 8.305 0.587 RESID 125 (D): N 120.983 120.983 118.170 2.813 RESID 125 (D): HA 4.514 4.514 4.717 -0.203 RESID 125 (D): CA 53.162 53.162 54.697 -1.535 RESID 125 (D): CB 37.075 37.075 41.945 -4.870 RESID 125 (D): H 7.675 7.675 7.377 0.298 RESID 126 (T): N 110.714 110.714 108.351 2.363 RESID 126 (T): HA 4.445 4.445 4.498 -0.053 RESID 126 (T): CA 57.795 57.795 62.211 -4.416 RESID 126 (T): CB 68.080 68.080 71.381 -3.301 RESID 126 (T): H 8.139 8.139 8.681 -0.542 RESID 127 (A): N 123.060 123.060 123.534 -0.474 RESID 127 (A): HA 4.969 4.969 4.523 0.446 RESID 127 (A): CA 47.826 47.826 49.643 -1.817 RESID 127 (A): CB 21.011 21.011 20.510 0.501 RESID 127 (A): H 8.408 8.408 7.657 0.751 RESID 128 (C): N 115.816 115.816 117.235 -1.419 RESID 128 (C): HA 5.405 5.405 4.657 0.748 RESID 128 (C): CA 49.138 49.138 58.620 -9.482 RESID 128 (C): CB 33.728 33.728 30.808 2.921 RESID 128 (C): H 8.764 8.764 8.514 0.250 RESID 129 (M): N 126.078 126.078 120.005 6.073 RESID 129 (M): HA 5.485 5.485 4.898 0.587 RESID 129 (M): CA 51.630 51.630 54.806 -3.176 RESID 129 (M): CB 35.308 35.308 37.172 -1.864 RESID 129 (M): H 9.366 9.366 8.907 0.459 RESID 130 (T): N 123.706 123.706 121.259 2.447 RESID 130 (T): HA 5.177 5.177 4.774 0.403 RESID 130 (T): CA 59.260 59.260 61.602 -2.342 RESID 130 (T): CB 68.549 68.549 71.933 -3.384 RESID 130 (T): H 8.903 8.903 8.570 0.333 RESID 131 (T): N 123.644 123.644 123.293 0.351 RESID 131 (T): HA 5.110 5.110 4.894 0.216 RESID 131 (T): CA 58.370 58.370 62.687 -4.316 RESID 131 (T): CB 66.519 66.519 69.463 -2.944 RESID 131 (T): H 9.284 9.284 8.509 0.775 RESID 132 (L): N 128.424 128.424 129.203 -0.779 RESID 132 (L): HA 4.749 4.749 4.981 -0.232 RESID 132 (L): CA 51.916 51.916 53.912 -1.996 RESID 132 (L): CB 40.734 40.734 45.634 -4.900 RESID 132 (L): H 9.132 9.132 8.793 0.339 RESID 133 (V): N 126.950 126.950 121.658 5.292 RESID 133 (V): HA 4.073 4.073 4.367 -0.294 RESID 133 (V): CA 60.262 60.262 61.614 -1.352 RESID 133 (V): CB 29.588 29.588 33.273 -3.685 RESID 133 (V): H 8.781 8.781 8.438 0.343 RESID 134 (T): N 115.286 115.286 122.267 -6.981 RESID 134 (T): HA 4.473 4.473 4.372 0.101 RESID 134 (T): CA 58.340 58.340 62.860 -4.520 RESID 134 (T): CB 66.590 66.590 69.328 -2.738 RESID 134 (T): H 7.870 7.870 8.496 -0.626 RESID 135 (V): N 121.196 121.196 120.681 0.515 RESID 135 (V): HA 4.291 4.291 4.125 0.166 RESID 135 (V): CA 58.549 58.549 62.514 -3.965 RESID 135 (V): CB 30.204 30.204 31.964 -1.760 RESID 135 (V): H 8.142 8.142 8.335 -0.193 RESID 136 (E): N 123.911 123.911 119.996 3.915 RESID 136 (E): HA 4.322 4.322 4.269 0.053 RESID 136 (E): CA 53.456 53.456 56.077 -2.621 RESID 136 (E): CB 32.388 32.388 28.735 3.653 RESID 136 (E): H 8.424 8.424 8.049 0.375 RESID 137 (A): N 124.105 124.105 122.629 1.476 RESID 137 (A): HA 4.288 4.288 4.527 -0.239 RESID 137 (A): CA 49.707 49.707 51.278 -1.571 RESID 137 (A): CB 16.293 16.293 18.077 -1.784 RESID 137 (A): H 8.292 8.292 7.745 0.547 RESID 138 (E): N 117.459 117.459 121.274 -3.815 RESID 138 (E): HA 4.262 4.262 4.104 0.158 RESID 138 (E): CA 53.603 53.603 57.594 -3.991 RESID 138 (E): CB 26.856 26.856 29.611 -2.755 RESID 138 (E): H 8.137 8.137 8.542 -0.405 RESID 139 (Y): N 119.908 119.908 119.020 0.888 RESID 139 (Y): HA 4.796 4.796 4.767 0.029 RESID 139 (Y): CA 52.684 52.684 54.330 -1.646 RESID 139 (Y): CB 35.389 35.389 38.387 -2.998 RESID 139 (Y): H 7.916 7.916 7.525 0.391 RESID 140 (P): HA 4.340 4.340 4.524 -0.184 RESID 140 (P): CA 60.669 60.669 63.798 -3.129 RESID 140 (P): CB 28.512 28.512 30.600 -2.088 RESID 141 (F): N 117.257 117.257 124.771 -7.514 RESID 141 (F): HA 4.603 4.603 4.498 0.105 RESID 141 (F): CA 54.567 54.567 58.846 -4.279 RESID 141 (F): CB 35.676 35.676 40.105 -4.429 RESID 141 (F): H 7.755 7.755 8.866 -1.111 RESID 142 (N): N 118.560 118.560 116.297 2.263 RESID 142 (N): HA 4.655 4.655 4.972 -0.317 RESID 142 (N): CA 50.310 50.310 52.535 -2.225 RESID 142 (N): CB 35.355 35.355 38.974 -3.619 RESID 142 (N): H 8.101 8.101 8.300 -0.199 RESID 143 (Q): N 119.234 119.234 118.112 1.122 RESID 143 (Q): HA 4.379 4.379 4.447 -0.068 RESID 143 (Q): CA 52.922 52.922 56.967 -4.045 RESID 143 (Q): CB 26.499 26.499 29.675 -3.176 RESID 143 (Q): H 8.222 8.222 8.714 -0.492 RESID 144 (S): N 117.221 117.221 113.701 3.520 RESID 144 (S): HA 4.830 4.830 4.791 0.039 RESID 144 (S): CA 53.218 53.218 56.690 -3.472 RESID 144 (S): CB 60.633 60.633 65.017 -4.384 RESID 144 (S): H 8.248 8.248 7.895 0.353 RESID 145 (P): HA 4.574 4.574 4.501 0.073 RESID 145 (P): CA 60.040 60.040 62.975 -2.935 RESID 145 (P): CB 29.313 29.313 29.854 -0.541 RESID 146 (V): N 120.628 120.628 119.030 1.598 RESID 146 (V): HA 4.304 4.304 4.495 -0.191 RESID 146 (V): CA 58.340 58.340 60.194 -1.854 RESID 146 (V): CB 30.060 30.060 34.651 -4.591 RESID 146 (V): H 8.330 8.330 7.952 0.378 RESID 147 (V): N 116.972 116.972 115.883 1.089 RESID 147 (V): HA 5.704 5.704 4.827 0.877 RESID 147 (V): H 9.040 9.040 8.274 0.766 RESID 148 (T): N 107.103 107.103 111.085 -3.982 RESID 148 (T): HA 4.906 4.906 4.645 0.261 RESID 148 (T): CA 58.020 58.020 61.560 -3.540 RESID 148 (T): CB 67.765 67.765 70.368 -2.603 RESID 148 (T): H 8.442 8.442 8.078 0.364 RESID 149 (R): N 120.370 120.370 127.812 -7.442 RESID 149 (R): HA 5.631 5.631 4.866 0.765 RESID 149 (R): CA 51.979 51.979 55.597 -3.618 RESID 149 (R): CB 33.261 33.261 32.058 1.203 RESID 149 (R): H 7.623 7.623 8.661 -1.038 RESID 150 (S): N 113.789 113.789 119.462 -5.673 RESID 150 (S): HA 4.790 4.790 4.806 -0.016 RESID 150 (S): CA 54.647 54.647 57.536 -2.889 RESID 150 (S): CB 63.412 63.412 67.087 -3.675 RESID 150 (S): H 8.709 8.709 8.579 0.130 RESID 151 (C): N 120.824 120.824 120.358 0.466 RESID 151 (C): HA 5.141 5.141 4.362 0.779 RESID 151 (C): CA 55.095 55.095 59.186 -4.091 RESID 151 (C): CB 42.021 42.021 27.703 14.318 RESID 151 (C): H 8.473 8.473 8.622 -0.149 RESID 152 (S): N 115.253 115.253 115.607 -0.354 RESID 152 (S): HA 4.834 4.834 4.745 0.089 RESID 152 (S): CA 54.771 54.771 56.618 -1.847 RESID 152 (S): CB 62.761 62.761 64.205 -1.444 RESID 152 (S): H 9.052 9.052 8.843 0.209 RESID 153 (S): N 120.787 120.787 115.466 5.321 RESID 153 (S): HA 4.930 4.930 4.947 -0.017 RESID 153 (S): CA 55.479 55.479 57.898 -2.419 RESID 153 (S): CB 61.137 61.137 63.610 -2.473 RESID 153 (S): H 8.783 8.783 8.774 0.009 RESID 154 (S): N 117.808 117.808 116.054 1.754 RESID 154 (S): HA 4.555 4.555 4.683 -0.128 RESID 154 (S): CA 54.084 54.084 58.586 -4.502 RESID 154 (S): CB 60.141 60.141 64.012 -3.871 RESID 154 (S): H 8.300 8.300 7.618 0.682 RESID 155 (C): N 125.978 125.978 126.647 -0.669 RESID 155 (C): HA 4.372 4.372 4.431 -0.059 RESID 155 (C): CA 55.638 55.638 59.595 -3.957 RESID 155 (C): CB 37.300 37.300 25.394 11.906 RESID 155 (C): H 8.668 8.668 8.787 -0.119 RESID 156 (V): N 129.527 129.527 124.977 4.550 RESID 156 (V): HA 4.165 4.165 4.321 -0.156 RESID 156 (V): CA 58.943 58.943 60.390 -1.447 RESID 156 (V): CB 30.381 30.381 34.638 -4.257 RESID 156 (V): H 8.239 8.239 8.089 0.150 RESID 157 (A): N 130.280 130.280 126.309 3.971 RESID 157 (A): HA 4.142 4.142 4.573 -0.431 RESID 157 (A): CA 49.047 49.047 51.782 -2.735 RESID 157 (A): CB 16.567 16.567 19.617 -3.050 RESID 157 (A): H 8.414 8.414 8.298 0.116 RESID 158 (T): N 115.127 115.127 116.303 -1.176 RESID 158 (T): HA 4.214 4.214 4.338 -0.123 RESID 158 (T): CA 59.207 59.207 61.990 -2.783 RESID 158 (T): CB 66.814 66.814 68.709 -1.895 RESID 158 (T): H 8.219 8.219 8.394 -0.175 RESID 159 (D): N 125.274 125.274 126.860 -1.586 RESID 159 (D): HA 4.858 4.858 4.927 -0.069 RESID 159 (D): CA 49.315 49.315 51.832 -2.517 RESID 159 (D): CB 38.260 38.260 42.748 -4.488 RESID 159 (D): H 8.548 8.548 8.079 0.469 RESID 160 (P): HA 4.380 4.380 4.442 -0.062 RESID 160 (P): CA 61.319 61.319 63.516 -2.197 RESID 160 (P): CB 29.002 29.002 32.268 -3.266 RESID 161 (D): N 116.981 116.981 118.234 -1.253 RESID 161 (D): HA 4.709 4.709 4.623 0.086 RESID 161 (D): CA 51.383 51.383 54.369 -2.986 RESID 161 (D): CB 37.609 37.609 40.850 -3.241 RESID 161 (D): H 8.402 8.402 8.248 0.154 RESID 162 (S): N 115.678 115.678 111.286 4.392 RESID 162 (S): HA 4.477 4.477 4.439 0.038 RESID 162 (S): CA 55.371 55.371 58.681 -3.310 RESID 162 (S): CB 60.763 60.763 62.639 -1.876 RESID 162 (S): H 7.865 7.865 7.978 -0.113 RESID 163 (I): N 122.425 122.425 118.478 3.947 RESID 163 (I): HA 4.190 4.190 4.049 0.141 RESID 163 (I): CA 58.539 58.539 63.058 -4.519 RESID 163 (I): CB 35.563 35.563 38.044 -2.481 RESID 163 (I): H 8.098 8.098 8.032 0.066 RESID 164 (G): N 112.830 112.830 107.109 5.721 RESID 164 (G): CA 42.342 42.342 45.346 -3.004 RESID 164 (G): H 8.564 8.564 7.783 0.781 RESID 165 (A): N 123.606 123.606 121.976 1.630 RESID 165 (A): HA 4.318 4.318 4.140 0.178 RESID 165 (A): CA 49.188 49.188 52.380 -3.192 RESID 165 (A): CB 16.158 16.158 17.395 -1.237 RESID 165 (A): H 7.901 7.901 8.488 -0.587 RESID 166 (A): N 122.736 122.736 117.973 4.763 RESID 166 (A): HA 4.232 4.232 3.806 0.426 RESID 166 (A): CA 49.778 49.778 52.604 -2.826 RESID 166 (A): CB 16.171 16.171 18.134 -1.963 RESID 166 (A): H 8.243 8.243 7.547 0.696 RESID 167 (H): N 114.237 114.237 116.927 -2.690 RESID 167 (H): HA 4.987 4.987 4.762 0.225 RESID 167 (H): CA 51.148 51.148 55.022 -3.874 RESID 167 (H): CB 27.221 27.221 29.453 -2.232 RESID 167 (H): H 7.931 7.931 7.635 0.296 RESID 168 (L): N 123.034 123.034 126.813 -3.779 RESID 168 (L): HA 4.480 4.480 4.282 0.198 RESID 168 (L): CA 52.044 52.044 54.532 -2.488 RESID 168 (L): CB 40.719 40.719 41.144 -0.425 RESID 168 (L): H 8.371 8.371 8.352 0.019 RESID 169 (I): N 121.493 121.493 126.654 -5.161 RESID 169 (I): HA 4.907 4.907 4.619 0.288 RESID 169 (I): CA 56.856 56.856 58.946 -2.090 RESID 169 (I): CB 37.464 37.464 36.039 1.425 RESID 169 (I): H 8.097 8.097 8.220 -0.123 RESID 170 (F): N 125.500 125.500 128.193 -2.693 RESID 170 (F): HA 4.930 4.930 4.538 0.392 RESID 170 (F): CA 52.803 52.803 57.870 -5.067 RESID 170 (F): CB 38.773 38.773 39.231 -0.458 RESID 170 (F): H 9.246 9.246 8.830 0.416 RESID 171 (C): N 118.630 118.630 119.279 -0.649 RESID 171 (C): HA 5.361 5.361 5.486 -0.125 RESID 171 (C): CA 49.869 49.869 55.466 -5.597 RESID 171 (C): CB 42.371 42.371 29.462 12.909 RESID 171 (C): H 8.577 8.577 8.441 0.136 RESID 172 (C): N 118.255 118.255 116.412 1.843 RESID 172 (C): HA 4.459 4.459 4.783 -0.324 RESID 172 (C): CA 51.892 51.892 57.538 -5.646 RESID 172 (C): CB 41.131 41.131 29.386 11.745 RESID 172 (C): H 8.679 8.679 8.515 0.164 RESID 173 (F): N 119.428 119.428 118.875 0.553 RESID 173 (F): HA 5.148 5.148 4.897 0.251 RESID 173 (F): CA 55.243 55.243 57.751 -2.508 RESID 173 (F): CB 37.440 37.440 39.965 -2.525 RESID 173 (F): H 8.810 8.810 8.649 0.161 RESID 174 (R): N 119.247 119.247 120.938 -1.691 RESID 174 (R): HA 4.774 4.774 4.628 0.146 RESID 174 (R): CA 51.136 51.136 54.770 -3.635 RESID 174 (R): CB 31.229 31.229 33.407 -2.178 RESID 174 (R): H 7.450 7.450 7.808 -0.358 RESID 175 (D): N 119.844 119.844 123.473 -3.629 RESID 175 (D): HA 4.846 4.846 4.778 0.068 RESID 175 (D): CA 52.514 52.514 55.251 -2.737 RESID 175 (D): CB 38.535 38.535 40.490 -1.955 RESID 175 (D): H 8.290 8.290 8.632 -0.342 RESID 176 (L): N 114.448 114.448 118.820 -4.372 RESID 176 (L): HA 3.344 3.344 3.788 -0.444 RESID 176 (L): CA 52.139 52.139 55.137 -2.998 RESID 176 (L): CB 33.886 33.886 38.850 -4.964 RESID 176 (L): H 9.298 9.298 8.737 0.561 RESID 177 (C): N 112.101 112.101 115.730 -3.629 RESID 177 (C): HA 4.547 4.547 4.233 0.314 RESID 177 (C): CA 53.532 53.532 60.118 -6.586 RESID 177 (C): CB 41.582 41.582 27.111 14.471 RESID 177 (C): H 7.834 7.834 7.874 -0.040 RESID 178 (N): N 122.157 122.157 119.387 2.770 RESID 178 (N): HA 4.778 4.778 4.774 0.004 RESID 178 (N): CA 49.564 49.564 52.437 -2.873 RESID 178 (N): CB 33.138 33.138 40.190 -7.052 RESID 178 (N): H 9.014 9.014 8.096 0.918 RESID 179 (S): N 109.444 109.444 117.538 -8.094 RESID 179 (S): HA 3.945 3.945 4.312 -0.367 RESID 179 (S): CA 55.092 55.092 58.426 -3.334 RESID 179 (S): CB 59.118 59.118 63.353 -4.235 RESID 179 (S): H 7.482 7.482 8.875 -1.393 RESID 180 (E): N 120.035 120.035 119.617 0.418 RESID 180 (E): HA 4.359 4.359 4.453 -0.094 RESID 180 (E): CA 52.226 52.226 55.121 -2.895 RESID 180 (E): CB 28.439 28.439 32.818 -4.379 RESID 180 (E): H 7.936 7.936 7.877 0.059 N HA C CA CB H RESID 102 (K): -4.906 0.034 ----- -3.315 -3.119 -0.393 RESID 103 (C): -3.486 0.181 ----- -9.133 7.572 -0.122 RESID 104 (Y): -1.943 0.578 ----- -1.913 -1.558 -0.359 RESID 105 (T): -3.496 -0.032 ----- -3.297 -0.519 1.076 RESID 106 (C): -16.009 0.251 ----- -3.115 13.653 -0.000 RESID 107 (K): 0.083 -0.017 ----- -2.841 -2.568 -0.146 RESID 108 (E): -1.236 -0.037 ----- -4.070 -2.098 -0.491 RESID 109 (P): ----- 0.142 ----- -4.745 -3.455 ----- RESID 110 (M): 6.323 0.267 ----- -4.316 1.422 1.115 RESID 111 (T): -2.143 0.188 ----- -2.297 ----- 0.911 RESID 112 (S): -1.014 -0.511 ----- -0.637 -3.697 0.224 RESID 113 (A): -5.314 -0.227 ----- ----- ----- 0.676 RESID 114 (S): -4.957 0.262 ----- -2.707 -1.120 -0.792 RESID 115 (C): -2.211 0.806 ----- -6.348 16.130 -1.091 RESID 116 (R): -6.186 -0.043 ----- -3.844 -4.346 0.036 RESID 117 (T): 2.529 -0.316 ----- -0.194 -6.288 0.041 RESID 118 (I): 3.714 0.159 ----- -1.885 -2.704 0.370 RESID 119 (T): 3.711 -0.161 ----- -2.501 -4.216 0.240 RESID 120 (R): 2.189 -0.208 ----- -2.471 -3.626 0.068 RESID 121 (C): 0.818 0.375 ----- -9.935 5.467 0.012 RESID 122 (K): -2.845 -0.114 ----- -1.961 -4.219 0.168 RESID 123 (P): ----- -0.103 ----- -1.927 -3.326 ----- RESID 124 (E): -5.493 -0.023 ----- -2.919 -3.683 0.587 RESID 125 (D): 2.813 -0.203 ----- -1.535 -4.870 0.298 RESID 126 (T): 2.363 -0.053 ----- -4.416 -3.301 -0.542 RESID 127 (A): -0.474 0.446 ----- -1.817 0.501 0.751 RESID 128 (C): -1.419 0.748 ----- -9.482 2.921 0.250 RESID 129 (M): 6.073 0.587 ----- -3.176 -1.864 0.459 RESID 130 (T): 2.447 0.403 ----- -2.342 -3.384 0.333 RESID 131 (T): 0.351 0.216 ----- -4.316 -2.944 0.775 RESID 132 (L): -0.779 -0.232 ----- -1.996 -4.900 0.339 RESID 133 (V): 5.292 -0.294 ----- -1.352 -3.685 0.343 RESID 134 (T): -6.981 0.101 ----- -4.520 -2.738 -0.626 RESID 135 (V): 0.515 0.166 ----- -3.965 -1.760 -0.193 RESID 136 (E): 3.915 0.053 ----- -2.621 3.653 0.375 RESID 137 (A): 1.476 -0.239 ----- -1.571 -1.784 0.547 RESID 138 (E): -3.815 0.158 ----- -3.991 -2.755 -0.405 RESID 139 (Y): 0.888 0.029 ----- -1.646 -2.998 0.391 RESID 140 (P): ----- -0.184 ----- -3.129 -2.088 ----- RESID 141 (F): -7.514 0.105 ----- -4.279 -4.429 -1.111 RESID 142 (N): 2.263 -0.317 ----- -2.225 -3.619 -0.199 RESID 143 (Q): 1.122 -0.068 ----- -4.045 -3.176 -0.492 RESID 144 (S): 3.520 0.039 ----- -3.472 -4.384 0.353 RESID 145 (P): ----- 0.073 ----- -2.935 -0.541 ----- RESID 146 (V): 1.598 -0.191 ----- -1.854 -4.591 0.378 RESID 147 (V): 1.089 0.877 ----- ----- ----- 0.766 RESID 148 (T): -3.982 0.261 ----- -3.540 -2.603 0.364 RESID 149 (R): -7.442 0.765 ----- -3.618 1.203 -1.038 RESID 150 (S): -5.673 -0.016 ----- -2.889 -3.675 0.130 RESID 151 (C): 0.466 0.779 ----- -4.091 14.318 -0.149 RESID 152 (S): -0.354 0.089 ----- -1.847 -1.444 0.209 RESID 153 (S): 5.321 -0.017 ----- -2.419 -2.473 0.009 RESID 154 (S): 1.754 -0.128 ----- -4.502 -3.871 0.682 RESID 155 (C): -0.669 -0.059 ----- -3.957 11.906 -0.119 RESID 156 (V): 4.550 -0.156 ----- -1.447 -4.257 0.150 RESID 157 (A): 3.971 -0.431 ----- -2.735 -3.050 0.116 RESID 158 (T): -1.176 -0.123 ----- -2.783 -1.895 -0.175 RESID 159 (D): -1.586 -0.069 ----- -2.517 -4.488 0.469 RESID 160 (P): ----- -0.062 ----- -2.197 -3.266 ----- RESID 161 (D): -1.253 0.086 ----- -2.986 -3.241 0.154 RESID 162 (S): 4.392 0.038 ----- -3.310 -1.876 -0.113 RESID 163 (I): 3.947 0.141 ----- -4.519 -2.481 0.066 RESID 164 (G): 5.721 ----- ----- -3.004 ----- 0.781 RESID 165 (A): 1.630 0.178 ----- -3.192 -1.237 -0.587 RESID 166 (A): 4.763 0.426 ----- -2.826 -1.963 0.696 RESID 167 (H): -2.690 0.225 ----- -3.874 -2.232 0.296 RESID 168 (L): -3.779 0.198 ----- -2.488 -0.425 0.019 RESID 169 (I): -5.161 0.288 ----- -2.090 1.425 -0.123 RESID 170 (F): -2.693 0.392 ----- -5.067 -0.458 0.416 RESID 171 (C): -0.649 -0.125 ----- -5.597 12.909 0.136 RESID 172 (C): 1.843 -0.324 ----- -5.646 11.745 0.164 RESID 173 (F): 0.553 0.251 ----- -2.508 -2.525 0.161 RESID 174 (R): -1.691 0.146 ----- -3.635 -2.178 -0.358 RESID 175 (D): -3.629 0.068 ----- -2.737 -1.955 -0.342 RESID 176 (L): -4.372 -0.444 ----- -2.998 -4.964 0.561 RESID 177 (C): -3.629 0.314 ----- -6.586 14.471 -0.040 RESID 178 (N): 2.770 0.004 ----- -2.873 -7.052 0.918 RESID 179 (S): -8.094 -0.367 ----- -3.334 -4.235 -1.393 RESID 180 (E): 0.418 -0.094 ----- -2.895 -4.379 0.059 DATA CS_STAT_INFO N RMS: 4.069 ppm Count: 75 Average Difference: 0.533 +/- 4.061 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 81 Average Difference: -0.065 +/- 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: 3.750 ppm Count: 78 Average Difference: 3.340 +/- 1.716 ppm DATA CS_STAT_INFO CB RMS: 5.242 ppm Count: 76 Average Difference: 0.837 +/- 5.209 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 75 Average Difference: -0.096 +/- 0.506 ppm