For BMRB entry 19458: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.439 -0.159 RESID 114 (D): CA 52.380 52.380 57.161 -4.781 RESID 114 (D): CB 19.100 19.100 40.790 -21.690 RESID 115 (T): HA 4.133 4.133 4.474 -0.341 RESID 115 (T): CA 57.124 57.124 62.747 -5.623 RESID 116 (E): N 125.215 125.215 117.158 8.057 RESID 116 (E): HA 4.324 4.324 4.080 0.244 RESID 116 (E): CA 52.161 52.161 57.156 -4.995 RESID 116 (E): CB 19.413 19.413 29.111 -9.698 RESID 116 (E): H 8.173 8.173 8.663 -0.490 RESID 117 (T): N 121.346 121.346 107.833 13.513 RESID 117 (T): HA 4.307 4.307 3.960 0.347 RESID 117 (T): CA 55.836 55.836 62.699 -6.862 RESID 117 (T): CB 34.041 34.041 68.340 -34.299 RESID 117 (T): H 8.239 8.239 7.668 0.571 RESID 118 (P): HA 4.714 4.714 4.544 0.170 RESID 118 (P): CA 57.765 57.765 62.321 -4.556 RESID 118 (P): CB 65.416 65.416 32.583 32.833 RESID 119 (I): N 122.073 122.073 120.636 1.437 RESID 119 (I): HA 4.088 4.088 4.378 -0.290 RESID 119 (I): CA 60.668 60.668 59.055 1.613 RESID 119 (I): CB 40.844 40.844 39.062 1.782 RESID 119 (I): H 8.237 8.237 8.245 -0.008 RESID 120 (C): N 118.202 118.202 128.147 -9.945 RESID 120 (C): HA 4.191 4.191 4.852 -0.661 RESID 120 (C): CA 55.794 55.794 59.295 -3.501 RESID 120 (C): CB 30.674 30.674 26.066 4.608 RESID 120 (C): H 8.388 8.388 9.012 -0.624 RESID 121 (D): N 122.076 122.076 124.743 -2.667 RESID 121 (D): HA 4.689 4.689 5.101 -0.412 RESID 121 (D): CA 52.346 52.346 51.830 0.516 RESID 121 (D): CB 38.108 38.108 44.632 -6.524 RESID 121 (D): H 8.567 8.567 8.305 0.262 RESID 123 (I): HA 4.448 4.448 3.955 0.493 RESID 123 (I): CA 61.859 61.859 61.927 -0.068 RESID 123 (I): CB 32.667 32.667 37.053 -4.386 RESID 124 (P): HA 4.657 4.657 4.424 0.233 RESID 124 (P): CA 53.080 53.080 64.170 -11.090 RESID 125 (C): HA 4.245 4.245 4.141 0.104 RESID 125 (C): CA 61.934 61.934 59.227 2.707 RESID 125 (C): CB 31.233 31.233 25.477 5.756 RESID 126 (G): N 125.589 125.589 107.072 18.517 RESID 126 (G): CA 64.666 64.666 44.885 19.781 RESID 126 (G): H 8.097 8.097 8.279 -0.182 RESID 127 (L): N 119.407 119.407 120.736 -1.329 RESID 127 (L): HA 3.929 3.929 4.140 -0.211 RESID 127 (L): CA 55.727 55.727 54.200 1.527 RESID 127 (L): CB 36.669 36.669 40.392 -3.723 RESID 127 (L): H 8.847 8.847 8.789 0.058 RESID 128 (P): CA 46.894 46.894 61.829 -14.935 RESID 129 (P): HA 4.951 4.951 4.446 0.505 RESID 129 (P): CA 54.412 54.412 62.916 -8.504 RESID 129 (P): CB 30.569 30.569 31.971 -1.402 RESID 130 (T): N 122.882 122.882 112.047 10.835 RESID 130 (T): HA 4.570 4.570 4.410 0.160 RESID 130 (T): CA 59.239 59.239 61.256 -2.017 RESID 130 (T): CB 34.719 34.719 69.910 -35.191 RESID 130 (T): H 8.832 8.832 8.128 0.704 RESID 131 (I): HA 4.568 4.568 4.308 0.260 RESID 131 (I): H 8.942 8.942 8.411 0.531 RESID 132 (T): N 126.918 126.918 120.624 6.294 RESID 132 (T): HA 4.089 4.089 4.063 0.026 RESID 132 (T): CA 62.464 62.464 64.672 -2.208 RESID 132 (T): CB 31.316 31.316 68.903 -37.587 RESID 132 (T): H 8.677 8.677 8.800 -0.123 RESID 133 (N): N 126.685 126.685 118.133 8.552 RESID 133 (N): HA 4.058 4.058 4.372 -0.314 RESID 133 (N): CA 62.603 62.603 54.033 8.570 RESID 133 (N): CB 38.834 38.834 39.272 -0.438 RESID 133 (N): H 7.789 7.789 8.208 -0.419 RESID 134 (G): N 123.283 123.283 107.237 16.046 RESID 134 (G): CA 55.828 55.828 44.718 11.111 RESID 134 (G): H 9.291 9.291 7.813 1.478 RESID 135 (D): CA 44.886 44.886 55.963 -11.077 RESID 136 (F): N 109.960 109.960 112.908 -2.948 RESID 136 (F): HA 4.864 4.864 4.458 0.406 RESID 136 (F): CA 60.603 60.603 56.006 4.597 RESID 136 (F): CB 38.328 38.328 40.810 -2.482 RESID 136 (F): H 8.019 8.019 6.999 1.020 RESID 137 (I): N 117.701 117.701 122.398 -4.697 RESID 137 (I): HA 4.524 4.524 4.429 0.095 RESID 137 (I): CA 55.782 55.782 59.879 -4.097 RESID 137 (I): CB 29.930 29.930 37.597 -7.667 RESID 137 (I): H 7.723 7.723 8.999 -1.276 RESID 138 (S): N 120.366 120.366 121.860 -1.494 RESID 138 (S): HA 3.838 3.838 4.715 -0.877 RESID 138 (S): CA 59.292 59.292 57.561 1.731 RESID 138 (S): CB 39.432 39.432 64.860 -25.428 RESID 138 (S): H 8.288 8.288 8.847 -0.559 RESID 139 (T): N 117.482 117.482 115.210 2.272 RESID 139 (T): CA 44.394 44.394 63.983 -19.590 RESID 139 (T): H 8.645 8.645 8.659 -0.014 RESID 140 (N): N 117.508 117.508 121.505 -3.997 RESID 140 (N): HA 4.340 4.340 4.863 -0.523 RESID 140 (N): CA 60.556 60.556 52.263 8.293 RESID 140 (N): CB 64.053 64.053 39.758 24.295 RESID 140 (N): H 8.311 8.311 7.570 0.741 RESID 141 (R): N 119.664 119.664 123.609 -3.945 RESID 141 (R): HA 5.788 5.788 4.075 1.713 RESID 141 (R): CA 54.325 54.325 58.190 -3.865 RESID 141 (R): CB 32.721 32.721 30.781 1.940 RESID 141 (R): H 8.085 8.085 8.554 -0.469 RESID 142 (E): N 119.014 119.014 118.015 0.999 RESID 142 (E): HA 4.797 4.797 4.563 0.234 RESID 142 (E): CA 59.257 59.257 55.554 3.703 RESID 142 (E): CB 40.878 40.878 30.602 10.276 RESID 142 (E): H 9.033 9.033 7.980 1.053 RESID 143 (N): N 117.963 117.963 120.245 -2.282 RESID 143 (N): HA 5.178 5.178 4.658 0.520 RESID 143 (N): CA 53.755 53.755 53.074 0.681 RESID 143 (N): CB 36.757 36.757 39.672 -2.914 RESID 143 (N): H 7.736 7.736 8.622 -0.886 RESID 144 (F): N 118.461 118.461 122.552 -4.091 RESID 144 (F): HA 5.370 5.370 4.567 0.803 RESID 144 (F): CA 56.974 56.974 55.285 1.689 RESID 144 (F): CB 43.613 43.613 39.591 4.022 RESID 144 (F): H 8.377 8.377 8.449 -0.072 RESID 145 (H): N 113.596 113.596 115.616 -2.020 RESID 145 (H): CB 65.989 65.989 30.260 35.729 RESID 145 (H): H 8.953 8.953 8.014 0.939 RESID 146 (Y): N 115.780 115.780 120.264 -4.484 RESID 146 (Y): HA 5.305 5.305 3.958 1.347 RESID 146 (Y): CA 53.135 53.135 60.526 -7.391 RESID 146 (Y): CB 41.928 41.928 38.720 3.208 RESID 146 (Y): H 8.633 8.633 7.969 0.664 RESID 147 (G): N 119.412 119.412 113.356 6.056 RESID 147 (G): CA 62.923 62.923 44.434 18.488 RESID 147 (G): H 8.421 8.421 7.971 0.450 RESID 148 (S): N 124.116 124.116 115.217 8.899 RESID 148 (S): HA 4.031 4.031 4.486 -0.455 RESID 148 (S): CA 57.857 57.857 57.978 -0.121 RESID 148 (S): CB 31.971 31.971 64.617 -32.646 RESID 148 (S): H 8.009 8.009 7.366 0.643 RESID 149 (V): N 114.335 114.335 121.339 -7.004 RESID 149 (V): CA 43.615 43.615 60.195 -16.580 RESID 149 (V): H 8.809 8.809 8.344 0.465 RESID 150 (V): N 119.044 119.044 121.726 -2.682 RESID 150 (V): HA 4.801 4.801 4.829 -0.028 RESID 150 (V): CA 56.455 56.455 59.364 -2.909 RESID 150 (V): CB 40.223 40.223 35.004 5.219 RESID 150 (V): H 7.992 7.992 9.011 -1.019 RESID 151 (T): N 119.651 119.651 117.236 2.415 RESID 151 (T): HA 4.788 4.788 4.988 -0.200 RESID 151 (T): CA 53.063 53.063 61.456 -8.393 RESID 151 (T): CB 33.355 33.355 71.059 -37.705 RESID 151 (T): H 9.504 9.504 8.878 0.626 RESID 152 (Y): N 126.372 126.372 125.988 0.384 RESID 152 (Y): HA 4.642 4.642 4.780 -0.138 RESID 152 (Y): CA 56.466 56.466 57.831 -1.365 RESID 152 (Y): CB 42.925 42.925 40.266 2.659 RESID 152 (Y): H 8.301 8.301 9.167 -0.866 RESID 153 (R): N 130.425 130.425 121.120 9.305 RESID 153 (R): HA 4.244 4.244 4.632 -0.388 RESID 153 (R): CA 60.698 60.698 54.618 6.080 RESID 153 (R): CB 38.044 38.044 33.235 4.809 RESID 153 (R): H 9.554 9.554 8.275 1.279 RESID 154 (C): N 116.505 116.505 121.964 -5.459 RESID 154 (C): CA 42.932 42.932 58.848 -15.916 RESID 154 (C): H 8.374 8.374 8.642 -0.268 RESID 155 (N): N 116.745 116.745 121.570 -4.825 RESID 155 (N): HA 4.559 4.559 5.168 -0.609 RESID 155 (N): CA 57.875 57.875 50.294 7.580 RESID 155 (N): CB 64.014 64.014 38.874 25.140 RESID 155 (N): H 8.568 8.568 8.406 0.162 RESID 156 (P): HA 4.409 4.409 4.416 -0.007 RESID 156 (P): CA 59.214 59.214 62.938 -3.724 RESID 156 (P): CB 64.008 64.008 32.202 31.806 RESID 157 (G): N 115.269 115.269 111.598 3.671 RESID 157 (G): CA 56.889 56.889 45.866 11.023 RESID 157 (G): H 7.846 7.846 8.214 -0.368 RESID 158 (S): N 121.965 121.965 116.725 5.240 RESID 158 (S): HA 5.110 5.110 4.329 0.781 RESID 158 (S): CA 51.534 51.534 59.775 -8.241 RESID 158 (S): CB 24.477 24.477 63.255 -38.778 RESID 158 (S): H 8.203 8.203 8.348 -0.145 RESID 159 (G): N 117.475 117.475 107.178 10.297 RESID 159 (G): CA 61.271 61.271 45.499 15.772 RESID 159 (G): H 9.325 9.325 7.882 1.443 RESID 160 (G): N 127.470 127.470 109.853 17.617 RESID 160 (G): CA 55.234 55.234 45.313 9.921 RESID 160 (G): H 8.279 8.279 8.332 -0.053 RESID 161 (R): N 126.446 126.446 121.828 4.618 RESID 161 (R): HA 4.833 4.833 4.272 0.561 RESID 161 (R): CA 59.953 59.953 56.236 3.717 RESID 161 (R): CB 42.214 42.214 30.647 11.567 RESID 161 (R): H 9.202 9.202 7.850 1.352 RESID 162 (K): N 118.446 118.446 125.101 -6.655 RESID 162 (K): HA 4.379 4.379 4.230 0.149 RESID 162 (K): CA 61.152 61.152 56.559 4.593 RESID 162 (K): CB 39.464 39.464 33.122 6.342 RESID 162 (K): H 7.933 7.933 8.518 -0.585 RESID 163 (V): N 121.345 121.345 118.884 2.461 RESID 163 (V): HA 4.480 4.480 3.998 0.482 RESID 163 (V): CA 56.460 56.460 61.848 -5.388 RESID 163 (V): CB 63.736 63.736 32.360 31.376 RESID 163 (V): H 8.292 8.292 8.519 -0.227 RESID 164 (F): CA 47.422 47.422 55.830 -8.408 RESID 165 (E): N 126.364 126.364 119.994 6.370 RESID 165 (E): H 8.647 8.647 8.866 -0.219 RESID 166 (L): N 114.568 114.568 120.103 -5.535 RESID 166 (L): HA 4.654 4.654 4.792 -0.138 RESID 166 (L): CA 59.507 59.507 53.236 6.271 RESID 166 (L): CB 71.063 71.063 45.191 25.872 RESID 166 (L): H 7.941 7.941 8.292 -0.351 RESID 167 (V): N 118.927 118.927 121.081 -2.154 RESID 167 (V): HA 5.107 5.107 3.877 1.230 RESID 167 (V): CA 59.619 59.619 64.320 -4.701 RESID 167 (V): CB 33.215 33.215 32.094 1.121 RESID 167 (V): H 8.115 8.115 8.300 -0.185 RESID 168 (G): N 119.014 119.014 105.417 13.597 RESID 168 (G): CA 59.771 59.771 45.050 14.720 RESID 168 (G): H 8.838 8.838 8.029 0.809 RESID 169 (E): N 122.073 122.073 121.027 1.046 RESID 169 (E): HA 5.061 5.061 4.766 0.295 RESID 169 (E): CA 56.454 56.454 53.138 3.316 RESID 169 (E): CB 30.486 30.486 30.572 -0.086 RESID 169 (E): H 7.482 7.482 8.145 -0.663 RESID 170 (P): HA 4.167 4.167 4.457 -0.290 RESID 170 (P): CA 55.799 55.799 63.789 -7.990 RESID 170 (P): CB 39.827 39.827 32.632 7.195 RESID 171 (S): N 112.386 112.386 114.451 -2.065 RESID 171 (S): HA 4.628 4.628 5.400 -0.772 RESID 171 (S): CA 60.236 60.236 57.776 2.460 RESID 171 (S): CB 71.378 71.378 65.277 6.101 RESID 171 (S): H 7.505 7.505 7.744 -0.239 RESID 172 (I): N 122.317 122.317 120.622 1.695 RESID 172 (I): HA 4.349 4.349 4.770 -0.421 RESID 172 (I): CA 55.595 55.595 59.018 -3.423 RESID 172 (I): CB 31.046 31.046 41.494 -10.448 RESID 172 (I): H 8.193 8.193 8.668 -0.475 RESID 173 (Y): N 120.625 120.625 117.223 3.402 RESID 173 (Y): HA 3.650 3.650 5.714 -2.064 RESID 173 (Y): CA 61.902 61.902 55.300 6.602 RESID 173 (Y): CB 70.020 70.020 40.376 29.644 RESID 173 (Y): H 8.095 8.095 7.498 0.597 RESID 174 (C): HA 4.533 4.533 4.104 0.429 RESID 174 (C): CA 62.548 62.548 60.077 2.471 RESID 174 (C): CB 32.752 32.752 25.022 7.730 RESID 175 (T): N 114.669 114.669 118.375 -3.706 RESID 175 (T): HA 4.223 4.223 4.713 -0.490 RESID 175 (T): CA 58.983 58.983 61.606 -2.623 RESID 175 (T): CB 41.193 41.193 70.196 -29.003 RESID 175 (T): H 7.777 7.777 8.089 -0.312 RESID 176 (S): N 123.284 123.284 117.262 6.022 RESID 176 (S): HA 5.400 5.400 4.185 1.215 RESID 176 (S): CA 53.750 53.750 59.477 -5.727 RESID 176 (S): CB 41.230 41.230 61.646 -20.416 RESID 176 (S): H 8.627 8.627 8.695 -0.068 RESID 177 (N): N 126.182 126.182 117.791 8.391 RESID 177 (N): HA 5.188 5.188 4.747 0.441 RESID 177 (N): CA 52.124 52.124 53.539 -1.415 RESID 177 (N): CB 44.956 44.956 38.935 6.021 RESID 177 (N): H 9.319 9.319 8.457 0.862 RESID 178 (D): N 127.283 127.283 119.994 7.289 RESID 178 (D): HA 3.389 3.389 4.648 -1.259 RESID 178 (D): CA 57.272 57.272 53.745 3.527 RESID 178 (D): CB 30.650 30.650 42.327 -11.677 RESID 178 (D): H 8.514 8.514 7.946 0.568 RESID 179 (D): N 127.152 127.152 120.153 6.999 RESID 179 (D): HA 3.845 3.845 4.533 -0.688 RESID 179 (D): CA 60.860 60.860 55.188 5.672 RESID 179 (D): CB 40.141 40.141 40.632 -0.491 RESID 179 (D): H 8.021 8.021 8.596 -0.575 RESID 180 (Q): HA 4.973 4.973 4.260 0.713 RESID 180 (Q): CA 62.319 62.319 55.575 6.745 RESID 180 (Q): CB 32.671 32.671 29.397 3.274 RESID 181 (V): N 115.047 115.047 118.165 -3.118 RESID 181 (V): HA 4.488 4.488 3.867 0.621 RESID 181 (V): CA 57.844 57.844 63.764 -5.920 RESID 181 (V): CB 48.058 48.058 31.875 16.183 RESID 181 (V): H 7.774 7.774 8.418 -0.644 RESID 182 (G): N 107.067 107.067 104.134 2.933 RESID 182 (G): CA 43.868 43.868 44.469 -0.601 RESID 182 (G): H 8.198 8.198 7.822 0.376 RESID 183 (I): N 117.481 117.481 117.617 -0.136 RESID 183 (I): HA 4.136 4.136 4.680 -0.544 RESID 183 (I): CA 54.404 54.404 58.380 -3.976 RESID 183 (I): CB 40.810 40.810 40.948 -0.138 RESID 183 (I): H 7.996 7.996 7.680 0.316 RESID 184 (W): HA 3.050 3.050 4.793 -1.743 RESID 184 (W): CA 60.560 60.560 58.613 1.947 RESID 184 (W): CB 28.607 28.607 29.859 -1.252 RESID 185 (S): HA 4.185 4.185 4.055 0.130 RESID 185 (S): CA 62.568 62.568 59.677 2.891 RESID 185 (S): CB 32.022 32.022 63.309 -31.287 RESID 186 (G): N 116.001 116.001 108.380 7.621 RESID 186 (G): CA 61.916 61.916 43.977 17.939 RESID 186 (G): H 7.981 7.981 7.549 0.432 RESID 187 (P): HA 4.606 4.606 4.368 0.238 RESID 187 (P): CA 58.514 58.514 62.516 -4.002 RESID 187 (P): CB 41.515 41.515 32.756 8.759 RESID 188 (A): N 121.347 121.347 123.739 -2.392 RESID 188 (A): HA 4.042 4.042 3.750 0.292 RESID 188 (A): CA 63.212 63.212 51.020 12.192 RESID 188 (A): CB 68.710 68.710 17.830 50.880 RESID 188 (A): H 8.048 8.048 7.963 0.085 RESID 189 (P): HA 4.013 4.013 4.329 -0.316 RESID 189 (P): CA 55.113 55.113 62.672 -7.559 RESID 189 (P): CB 36.089 36.089 32.751 3.338 RESID 190 (Q): N 102.706 102.706 117.435 -14.729 RESID 190 (Q): CA 46.249 46.249 53.815 -7.566 RESID 190 (Q): H 7.051 7.051 8.049 -0.998 RESID 191 (C): N 118.446 118.446 123.190 -4.744 RESID 191 (C): HA 4.849 4.849 4.794 0.055 RESID 191 (C): CA 52.399 52.399 58.941 -6.542 RESID 191 (C): CB 43.613 43.613 24.518 19.095 RESID 191 (C): H 8.738 8.738 8.799 -0.061 N HA C CA CB H RESID 115 (T): ----- -0.341 ----- -5.623 ----- ----- RESID 116 (E): 8.057 0.244 ----- -4.995 -9.698 -0.490 RESID 117 (T): 13.513 0.347 ----- -6.862 -34.299 0.571 RESID 118 (P): ----- 0.170 ----- -4.556 32.833 ----- RESID 119 (I): 1.437 -0.290 ----- 1.613 1.782 -0.008 RESID 120 (C): -9.945 -0.661 ----- -3.501 4.608 -0.624 RESID 121 (D): -2.667 -0.412 ----- 0.516 -6.524 0.262 RESID 123 (I): ----- 0.493 ----- -0.068 -4.386 ----- RESID 124 (P): ----- 0.233 ----- -11.090 ----- ----- RESID 125 (C): ----- 0.104 ----- 2.707 5.756 ----- RESID 126 (G): 18.517 ----- ----- 19.781 ----- -0.182 RESID 127 (L): -1.329 -0.211 ----- 1.527 -3.723 0.058 RESID 128 (P): ----- ----- ----- -14.935 ----- ----- RESID 129 (P): ----- 0.505 ----- -8.504 -1.402 ----- RESID 130 (T): 10.835 0.160 ----- -2.017 -35.191 0.704 RESID 131 (I): ----- 0.260 ----- ----- ----- 0.531 RESID 132 (T): 6.294 0.026 ----- -2.208 -37.587 -0.123 RESID 133 (N): 8.552 -0.314 ----- 8.570 -0.438 -0.419 RESID 134 (G): 16.046 ----- ----- 11.111 ----- 1.478 RESID 135 (D): ----- ----- ----- -11.077 ----- ----- RESID 136 (F): -2.948 0.406 ----- 4.597 -2.482 1.020 RESID 137 (I): -4.697 0.095 ----- -4.097 -7.667 -1.276 RESID 138 (S): -1.494 -0.877 ----- 1.731 -25.428 -0.559 RESID 139 (T): 2.272 ----- ----- -19.590 ----- -0.014 RESID 140 (N): -3.997 -0.523 ----- 8.293 24.295 0.741 RESID 141 (R): -3.945 1.713 ----- -3.865 1.940 -0.469 RESID 142 (E): 0.999 0.234 ----- 3.703 10.276 1.053 RESID 143 (N): -2.282 0.520 ----- 0.681 -2.914 -0.886 RESID 144 (F): -4.091 0.803 ----- 1.689 4.022 -0.072 RESID 145 (H): -2.020 ----- ----- ----- 35.729 0.939 RESID 146 (Y): -4.484 1.347 ----- -7.391 3.208 0.664 RESID 147 (G): 6.056 ----- ----- 18.488 ----- 0.450 RESID 148 (S): 8.899 -0.455 ----- -0.121 -32.646 0.643 RESID 149 (V): -7.004 ----- ----- -16.580 ----- 0.465 RESID 150 (V): -2.682 -0.028 ----- -2.909 5.219 -1.019 RESID 151 (T): 2.415 -0.200 ----- -8.393 -37.705 0.626 RESID 152 (Y): 0.384 -0.138 ----- -1.365 2.659 -0.866 RESID 153 (R): 9.305 -0.388 ----- 6.080 4.809 1.279 RESID 154 (C): -5.459 ----- ----- -15.916 ----- -0.268 RESID 155 (N): -4.825 -0.609 ----- 7.580 25.140 0.162 RESID 156 (P): ----- -0.007 ----- -3.724 31.806 ----- RESID 157 (G): 3.671 ----- ----- 11.023 ----- -0.368 RESID 158 (S): 5.240 0.781 ----- -8.241 -38.778 -0.145 RESID 159 (G): 10.297 ----- ----- 15.772 ----- 1.443 RESID 160 (G): 17.617 ----- ----- 9.921 ----- -0.053 RESID 161 (R): 4.618 0.561 ----- 3.717 11.567 1.352 RESID 162 (K): -6.655 0.149 ----- 4.593 6.342 -0.585 RESID 163 (V): 2.461 0.482 ----- -5.388 31.376 -0.227 RESID 164 (F): ----- ----- ----- -8.408 ----- ----- RESID 165 (E): 6.370 ----- ----- ----- ----- -0.219 RESID 166 (L): -5.535 -0.138 ----- 6.271 25.872 -0.351 RESID 167 (V): -2.154 1.230 ----- -4.701 1.121 -0.185 RESID 168 (G): 13.597 ----- ----- 14.720 ----- 0.809 RESID 169 (E): 1.046 0.295 ----- 3.316 -0.086 -0.663 RESID 170 (P): ----- -0.290 ----- -7.990 7.195 ----- RESID 171 (S): -2.065 -0.772 ----- 2.460 6.101 -0.239 RESID 172 (I): 1.695 -0.421 ----- -3.423 -10.448 -0.475 RESID 173 (Y): 3.402 -2.064 ----- 6.602 29.644 0.597 RESID 174 (C): ----- 0.429 ----- 2.471 7.730 ----- RESID 175 (T): -3.706 -0.490 ----- -2.623 -29.003 -0.312 RESID 176 (S): 6.022 1.215 ----- -5.727 -20.416 -0.068 RESID 177 (N): 8.391 0.441 ----- -1.415 6.021 0.862 RESID 178 (D): 7.289 -1.259 ----- 3.527 -11.677 0.568 RESID 179 (D): 6.999 -0.688 ----- 5.672 -0.491 -0.575 RESID 180 (Q): ----- 0.713 ----- 6.745 3.274 ----- RESID 181 (V): -3.118 0.621 ----- -5.920 16.183 -0.644 RESID 182 (G): 2.933 ----- ----- -0.601 ----- 0.376 RESID 183 (I): -0.136 -0.544 ----- -3.976 -0.138 0.316 RESID 184 (W): ----- -1.743 ----- 1.947 -1.252 ----- RESID 185 (S): ----- 0.130 ----- 2.891 -31.287 ----- RESID 186 (G): 7.621 ----- ----- 17.939 ----- 0.432 RESID 187 (P): ----- 0.238 ----- -4.002 8.759 ----- RESID 188 (A): -2.392 0.292 ----- 12.192 50.880 0.085 RESID 189 (P): ----- -0.316 ----- -7.559 3.338 ----- RESID 190 (Q): -14.729 ----- ----- -7.566 ----- -0.998 RESID 191 (C): -4.744 0.055 ----- -6.542 19.095 -0.061 DATA CS_STAT_INFO N RMS: 7.163 ppm Count: 58 Average Difference: -1.961 +/- 6.950 ppm DATA CS_STAT_INFO HA RMS: 0.656 ppm Count: 61 Average Difference: -0.015 +/- 0.661 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: 8.121 ppm Count: 74 Average Difference: 0.241 +/- 8.172 ppm DATA CS_STAT_INFO CB RMS: 19.961 ppm Count: 57 Average Difference: -0.372 +/- 20.135 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 59 Average Difference: -0.085 +/- 0.660 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.468 -0.188 RESID 114 (D): CA 52.380 52.380 56.320 -3.940 RESID 114 (D): CB 19.100 19.100 40.697 -21.597 RESID 115 (T): HA 4.133 4.133 4.170 -0.037 RESID 115 (T): CA 57.124 57.124 64.049 -6.926 RESID 116 (E): N 125.215 125.215 117.605 7.610 RESID 116 (E): HA 4.324 4.324 4.160 0.164 RESID 116 (E): CA 52.161 52.161 56.180 -4.019 RESID 116 (E): CB 19.413 19.413 28.605 -9.192 RESID 116 (E): H 8.173 8.173 8.486 -0.313 RESID 117 (T): N 121.346 121.346 114.558 6.788 RESID 117 (T): HA 4.307 4.307 4.033 0.274 RESID 117 (T): CA 55.836 55.836 62.748 -6.912 RESID 117 (T): CB 34.041 34.041 68.777 -34.736 RESID 117 (T): H 8.239 8.239 8.131 0.108 RESID 118 (P): HA 4.714 4.714 4.421 0.293 RESID 118 (P): CA 57.765 57.765 62.432 -4.667 RESID 118 (P): CB 65.416 65.416 32.860 32.556 RESID 119 (I): N 122.073 122.073 120.213 1.860 RESID 119 (I): HA 4.088 4.088 4.274 -0.186 RESID 119 (I): CA 60.668 60.668 59.942 0.726 RESID 119 (I): CB 40.844 40.844 40.231 0.613 RESID 119 (I): H 8.237 8.237 8.075 0.162 RESID 120 (C): N 118.202 118.202 127.399 -9.197 RESID 120 (C): HA 4.191 4.191 5.362 -1.171 RESID 120 (C): CA 55.794 55.794 59.058 -3.264 RESID 120 (C): CB 30.674 30.674 27.247 3.427 RESID 120 (C): H 8.388 8.388 8.757 -0.369 RESID 121 (D): N 122.076 122.076 122.537 -0.461 RESID 121 (D): HA 4.689 4.689 5.006 -0.317 RESID 121 (D): CA 52.346 52.346 52.589 -0.243 RESID 121 (D): CB 38.108 38.108 43.936 -5.828 RESID 121 (D): H 8.567 8.567 8.843 -0.276 RESID 123 (I): HA 4.448 4.448 3.887 0.561 RESID 123 (I): CA 61.859 61.859 60.893 0.966 RESID 123 (I): CB 32.667 32.667 36.718 -4.051 RESID 124 (P): HA 4.657 4.657 4.538 0.119 RESID 124 (P): CA 53.080 53.080 62.972 -9.892 RESID 125 (C): HA 4.245 4.245 4.633 -0.388 RESID 125 (C): CA 61.934 61.934 58.476 3.458 RESID 125 (C): CB 31.233 31.233 27.821 3.412 RESID 126 (G): N 125.589 125.589 112.142 13.447 RESID 126 (G): CA 64.666 64.666 44.651 20.015 RESID 126 (G): H 8.097 8.097 8.817 -0.720 RESID 127 (L): N 119.407 119.407 123.385 -3.978 RESID 127 (L): HA 3.929 3.929 4.233 -0.304 RESID 127 (L): CA 55.727 55.727 54.115 1.612 RESID 127 (L): CB 36.669 36.669 43.032 -6.363 RESID 127 (L): H 8.847 8.847 8.481 0.366 RESID 128 (P): CA 46.894 46.894 61.035 -14.140 RESID 129 (P): HA 4.951 4.951 4.375 0.576 RESID 129 (P): CA 54.412 54.412 62.817 -8.405 RESID 129 (P): CB 30.569 30.569 31.866 -1.297 RESID 130 (T): N 122.882 122.882 116.895 5.987 RESID 130 (T): HA 4.570 4.570 4.361 0.209 RESID 130 (T): CA 59.239 59.239 63.402 -4.163 RESID 130 (T): CB 34.719 34.719 69.269 -34.550 RESID 130 (T): H 8.832 8.832 8.232 0.600 RESID 131 (I): HA 4.568 4.568 3.887 0.681 RESID 131 (I): H 8.942 8.942 8.558 0.384 RESID 132 (T): N 126.918 126.918 123.607 3.311 RESID 132 (T): HA 4.089 4.089 4.099 -0.010 RESID 132 (T): CA 62.464 62.464 65.604 -3.140 RESID 132 (T): CB 31.316 31.316 68.785 -37.469 RESID 132 (T): H 8.677 8.677 8.782 -0.105 RESID 133 (N): N 126.685 126.685 116.718 9.967 RESID 133 (N): HA 4.058 4.058 4.845 -0.787 RESID 133 (N): CA 62.603 62.603 52.739 9.864 RESID 133 (N): CB 38.834 38.834 39.283 -0.449 RESID 133 (N): H 7.789 7.789 8.550 -0.761 RESID 134 (G): N 123.283 123.283 108.093 15.190 RESID 134 (G): CA 55.828 55.828 45.103 10.725 RESID 134 (G): H 9.291 9.291 7.523 1.768 RESID 135 (D): CA 44.886 44.886 52.769 -7.883 RESID 136 (F): N 109.960 109.960 115.231 -5.271 RESID 136 (F): HA 4.864 4.864 4.910 -0.046 RESID 136 (F): CA 60.603 60.603 56.122 4.481 RESID 136 (F): CB 38.328 38.328 40.680 -2.352 RESID 136 (F): H 8.019 8.019 7.648 0.371 RESID 137 (I): N 117.701 117.701 120.151 -2.450 RESID 137 (I): HA 4.524 4.524 3.850 0.674 RESID 137 (I): CA 55.782 55.782 63.511 -7.729 RESID 137 (I): CB 29.930 29.930 38.630 -8.700 RESID 137 (I): H 7.723 7.723 8.508 -0.785 RESID 138 (S): N 120.366 120.366 113.815 6.551 RESID 138 (S): HA 3.838 3.838 4.429 -0.591 RESID 138 (S): CA 59.292 59.292 58.838 0.454 RESID 138 (S): CB 39.432 39.432 64.495 -25.063 RESID 138 (S): H 8.288 8.288 8.190 0.098 RESID 139 (T): N 117.482 117.482 119.525 -2.043 RESID 139 (T): CA 44.394 44.394 64.529 -20.135 RESID 139 (T): H 8.645 8.645 8.444 0.201 RESID 140 (N): N 117.508 117.508 118.856 -1.348 RESID 140 (N): HA 4.340 4.340 4.824 -0.484 RESID 140 (N): CA 60.556 60.556 52.504 8.052 RESID 140 (N): CB 64.053 64.053 39.889 24.164 RESID 140 (N): H 8.311 8.311 7.960 0.351 RESID 141 (R): N 119.664 119.664 121.652 -1.988 RESID 141 (R): HA 5.788 5.788 4.096 1.692 RESID 141 (R): CA 54.325 54.325 58.353 -4.028 RESID 141 (R): CB 32.721 32.721 30.821 1.900 RESID 141 (R): H 8.085 8.085 8.537 -0.452 RESID 142 (E): N 119.014 119.014 117.839 1.175 RESID 142 (E): HA 4.797 4.797 4.458 0.339 RESID 142 (E): CA 59.257 59.257 55.375 3.882 RESID 142 (E): CB 40.878 40.878 30.560 10.318 RESID 142 (E): H 9.033 9.033 7.978 1.055 RESID 143 (N): N 117.963 117.963 121.024 -3.061 RESID 143 (N): HA 5.178 5.178 4.680 0.498 RESID 143 (N): CA 53.755 53.755 52.091 1.664 RESID 143 (N): CB 36.757 36.757 39.550 -2.793 RESID 143 (N): H 7.736 7.736 8.516 -0.780 RESID 144 (F): N 118.461 118.461 120.771 -2.310 RESID 144 (F): HA 5.370 5.370 4.617 0.753 RESID 144 (F): CA 56.974 56.974 57.513 -0.539 RESID 144 (F): CB 43.613 43.613 38.961 4.652 RESID 144 (F): H 8.377 8.377 8.567 -0.190 RESID 145 (H): N 113.596 113.596 121.726 -8.130 RESID 145 (H): CB 65.989 65.989 28.654 37.335 RESID 145 (H): H 8.953 8.953 8.849 0.104 RESID 146 (Y): N 115.780 115.780 123.661 -7.881 RESID 146 (Y): HA 5.305 5.305 3.952 1.353 RESID 146 (Y): CA 53.135 53.135 59.759 -6.624 RESID 146 (Y): CB 41.928 41.928 38.706 3.222 RESID 146 (Y): H 8.633 8.633 7.984 0.649 RESID 147 (G): N 119.412 119.412 114.618 4.794 RESID 147 (G): CA 62.923 62.923 44.392 18.531 RESID 147 (G): H 8.421 8.421 8.204 0.217 RESID 148 (S): N 124.116 124.116 115.862 8.254 RESID 148 (S): HA 4.031 4.031 4.705 -0.674 RESID 148 (S): CA 57.857 57.857 57.530 0.327 RESID 148 (S): CB 31.971 31.971 65.426 -33.455 RESID 148 (S): H 8.009 8.009 7.646 0.363 RESID 149 (V): N 114.335 114.335 123.077 -8.742 RESID 149 (V): CA 43.615 43.615 61.069 -17.454 RESID 149 (V): H 8.809 8.809 8.419 0.390 RESID 150 (V): N 119.044 119.044 121.773 -2.729 RESID 150 (V): HA 4.801 4.801 4.682 0.119 RESID 150 (V): CA 56.455 56.455 59.475 -3.020 RESID 150 (V): CB 40.223 40.223 35.114 5.109 RESID 150 (V): H 7.992 7.992 8.763 -0.771 RESID 151 (T): N 119.651 119.651 117.069 2.582 RESID 151 (T): HA 4.788 4.788 4.899 -0.111 RESID 151 (T): CA 53.063 53.063 61.219 -8.156 RESID 151 (T): CB 33.355 33.355 70.814 -37.459 RESID 151 (T): H 9.504 9.504 8.048 1.456 RESID 152 (Y): N 126.372 126.372 125.142 1.230 RESID 152 (Y): HA 4.642 4.642 4.697 -0.055 RESID 152 (Y): CA 56.466 56.466 57.879 -1.413 RESID 152 (Y): CB 42.925 42.925 40.203 2.722 RESID 152 (Y): H 8.301 8.301 8.740 -0.439 RESID 153 (R): N 130.425 130.425 121.504 8.921 RESID 153 (R): HA 4.244 4.244 4.619 -0.375 RESID 153 (R): CA 60.698 60.698 54.367 6.331 RESID 153 (R): CB 38.044 38.044 33.499 4.545 RESID 153 (R): H 9.554 9.554 8.460 1.094 RESID 154 (C): N 116.505 116.505 119.852 -3.347 RESID 154 (C): CA 42.932 42.932 58.080 -15.148 RESID 154 (C): H 8.374 8.374 8.230 0.144 RESID 155 (N): N 116.745 116.745 121.758 -5.013 RESID 155 (N): HA 4.559 4.559 4.876 -0.317 RESID 155 (N): CA 57.875 57.875 51.564 6.311 RESID 155 (N): CB 64.014 64.014 39.560 24.454 RESID 155 (N): H 8.568 8.568 8.230 0.338 RESID 156 (P): HA 4.409 4.409 4.817 -0.408 RESID 156 (P): CA 59.214 59.214 62.905 -3.691 RESID 156 (P): CB 64.008 64.008 32.613 31.395 RESID 157 (G): N 115.269 115.269 109.027 6.242 RESID 157 (G): CA 56.889 56.889 44.598 12.291 RESID 157 (G): H 7.846 7.846 8.082 -0.236 RESID 158 (S): N 121.965 121.965 114.941 7.024 RESID 158 (S): HA 5.110 5.110 4.267 0.843 RESID 158 (S): CA 51.534 51.534 59.763 -8.229 RESID 158 (S): CB 24.477 24.477 63.193 -38.716 RESID 158 (S): H 8.203 8.203 8.362 -0.159 RESID 159 (G): N 117.475 117.475 107.990 9.485 RESID 159 (G): CA 61.271 61.271 43.952 17.319 RESID 159 (G): H 9.325 9.325 7.827 1.498 RESID 160 (G): N 127.470 127.470 107.251 20.219 RESID 160 (G): CA 55.234 55.234 44.973 10.261 RESID 160 (G): H 8.279 8.279 8.493 -0.214 RESID 161 (R): N 126.446 126.446 121.140 5.306 RESID 161 (R): HA 4.833 4.833 4.604 0.229 RESID 161 (R): CA 59.953 59.953 54.745 5.208 RESID 161 (R): CB 42.214 42.214 33.484 8.730 RESID 161 (R): H 9.202 9.202 7.917 1.285 RESID 162 (K): N 118.446 118.446 126.912 -8.466 RESID 162 (K): HA 4.379 4.379 4.158 0.221 RESID 162 (K): CA 61.152 61.152 57.123 4.029 RESID 162 (K): CB 39.464 39.464 32.152 7.312 RESID 162 (K): H 7.933 7.933 8.666 -0.733 RESID 163 (V): N 121.345 121.345 119.697 1.648 RESID 163 (V): HA 4.480 4.480 4.217 0.263 RESID 163 (V): CA 56.460 56.460 61.909 -5.449 RESID 163 (V): CB 63.736 63.736 33.115 30.621 RESID 163 (V): H 8.292 8.292 8.320 -0.028 RESID 164 (F): CA 47.422 47.422 55.214 -7.792 RESID 165 (E): N 126.364 126.364 120.407 5.957 RESID 165 (E): H 8.647 8.647 8.679 -0.032 RESID 166 (L): N 114.568 114.568 122.703 -8.135 RESID 166 (L): HA 4.654 4.654 4.852 -0.198 RESID 166 (L): CA 59.507 59.507 53.661 5.846 RESID 166 (L): CB 71.063 71.063 45.042 26.021 RESID 166 (L): H 7.941 7.941 8.414 -0.473 RESID 167 (V): N 118.927 118.927 119.506 -0.579 RESID 167 (V): HA 5.107 5.107 3.965 1.142 RESID 167 (V): CA 59.619 59.619 64.081 -4.462 RESID 167 (V): CB 33.215 33.215 32.096 1.119 RESID 167 (V): H 8.115 8.115 8.183 -0.068 RESID 168 (G): N 119.014 119.014 105.872 13.142 RESID 168 (G): CA 59.771 59.771 44.648 15.123 RESID 168 (G): H 8.838 8.838 8.159 0.679 RESID 169 (E): N 122.073 122.073 121.844 0.229 RESID 169 (E): HA 5.061 5.061 4.890 0.171 RESID 169 (E): CA 56.454 56.454 52.846 3.608 RESID 169 (E): CB 30.486 30.486 30.079 0.407 RESID 169 (E): H 7.482 7.482 8.303 -0.821 RESID 170 (P): HA 4.167 4.167 4.431 -0.264 RESID 170 (P): CA 55.799 55.799 63.507 -7.708 RESID 170 (P): CB 39.827 39.827 32.131 7.696 RESID 171 (S): N 112.386 112.386 114.738 -2.352 RESID 171 (S): HA 4.628 4.628 5.289 -0.661 RESID 171 (S): CA 60.236 60.236 57.893 2.343 RESID 171 (S): CB 71.378 71.378 64.387 6.991 RESID 171 (S): H 7.505 7.505 7.740 -0.235 RESID 172 (I): N 122.317 122.317 120.542 1.775 RESID 172 (I): HA 4.349 4.349 4.724 -0.375 RESID 172 (I): CA 55.595 55.595 59.692 -4.097 RESID 172 (I): CB 31.046 31.046 41.131 -10.085 RESID 172 (I): H 8.193 8.193 8.797 -0.604 RESID 173 (Y): N 120.625 120.625 117.551 3.074 RESID 173 (Y): HA 3.650 3.650 5.588 -1.938 RESID 173 (Y): CA 61.902 61.902 55.369 6.533 RESID 173 (Y): CB 70.020 70.020 40.317 29.703 RESID 173 (Y): H 8.095 8.095 8.383 -0.288 RESID 174 (C): HA 4.533 4.533 4.714 -0.181 RESID 174 (C): CA 62.548 62.548 58.104 4.444 RESID 174 (C): CB 32.752 32.752 25.087 7.665 RESID 175 (T): N 114.669 114.669 121.673 -7.004 RESID 175 (T): HA 4.223 4.223 4.407 -0.184 RESID 175 (T): CA 58.983 58.983 65.092 -6.109 RESID 175 (T): CB 41.193 41.193 68.973 -27.780 RESID 175 (T): H 7.777 7.777 8.207 -0.430 RESID 176 (S): N 123.284 123.284 115.078 8.206 RESID 176 (S): HA 5.400 5.400 4.051 1.349 RESID 176 (S): CA 53.750 53.750 60.336 -6.586 RESID 176 (S): CB 41.230 41.230 60.966 -19.736 RESID 176 (S): H 8.627 8.627 7.909 0.718 RESID 177 (N): N 126.182 126.182 118.565 7.617 RESID 177 (N): HA 5.188 5.188 4.826 0.362 RESID 177 (N): CA 52.124 52.124 53.067 -0.943 RESID 177 (N): CB 44.956 44.956 38.964 5.992 RESID 177 (N): H 9.319 9.319 7.916 1.403 RESID 178 (D): N 127.283 127.283 120.745 6.538 RESID 178 (D): HA 3.389 3.389 4.767 -1.378 RESID 178 (D): CA 57.272 57.272 53.803 3.469 RESID 178 (D): CB 30.650 30.650 41.590 -10.940 RESID 178 (D): H 8.514 8.514 7.808 0.706 RESID 179 (D): N 127.152 127.152 118.058 9.094 RESID 179 (D): HA 3.845 3.845 4.367 -0.522 RESID 179 (D): CA 60.860 60.860 56.157 4.703 RESID 179 (D): CB 40.141 40.141 41.268 -1.127 RESID 179 (D): H 8.021 8.021 8.447 -0.426 RESID 180 (Q): HA 4.973 4.973 4.373 0.600 RESID 180 (Q): CA 62.319 62.319 55.098 7.221 RESID 180 (Q): CB 32.671 32.671 29.908 2.763 RESID 181 (V): N 115.047 115.047 126.185 -11.138 RESID 181 (V): HA 4.488 4.488 3.848 0.640 RESID 181 (V): CA 57.844 57.844 63.885 -6.041 RESID 181 (V): CB 48.058 48.058 32.322 15.736 RESID 181 (V): H 7.774 7.774 8.526 -0.752 RESID 182 (G): N 107.067 107.067 107.035 0.032 RESID 182 (G): CA 43.868 43.868 44.394 -0.526 RESID 182 (G): H 8.198 8.198 7.993 0.205 RESID 183 (I): N 117.481 117.481 117.905 -0.424 RESID 183 (I): HA 4.136 4.136 4.710 -0.574 RESID 183 (I): CA 54.404 54.404 58.936 -4.532 RESID 183 (I): CB 40.810 40.810 41.465 -0.655 RESID 183 (I): H 7.996 7.996 7.254 0.742 RESID 184 (W): HA 3.050 3.050 5.133 -2.083 RESID 184 (W): CA 60.560 60.560 57.269 3.291 RESID 184 (W): CB 28.607 28.607 31.562 -2.955 RESID 185 (S): HA 4.185 4.185 4.088 0.097 RESID 185 (S): CA 62.568 62.568 60.239 2.329 RESID 185 (S): CB 32.022 32.022 63.300 -31.278 RESID 186 (G): N 116.001 116.001 107.302 8.699 RESID 186 (G): CA 61.916 61.916 44.181 17.735 RESID 186 (G): H 7.981 7.981 7.610 0.371 RESID 187 (P): HA 4.606 4.606 4.249 0.357 RESID 187 (P): CA 58.514 58.514 62.748 -4.234 RESID 187 (P): CB 41.515 41.515 32.457 9.058 RESID 188 (A): N 121.347 121.347 124.966 -3.619 RESID 188 (A): HA 4.042 4.042 3.572 0.470 RESID 188 (A): CA 63.212 63.212 51.146 12.066 RESID 188 (A): CB 68.710 68.710 17.516 51.194 RESID 188 (A): H 8.048 8.048 8.018 0.030 RESID 189 (P): HA 4.013 4.013 4.330 -0.317 RESID 189 (P): CA 55.113 55.113 62.882 -7.769 RESID 189 (P): CB 36.089 36.089 32.620 3.469 RESID 190 (Q): N 102.706 102.706 118.824 -16.118 RESID 190 (Q): CA 46.249 46.249 53.803 -7.554 RESID 190 (Q): H 7.051 7.051 8.260 -1.209 RESID 191 (C): N 118.446 118.446 121.443 -2.997 RESID 191 (C): HA 4.849 4.849 4.909 -0.060 RESID 191 (C): CA 52.399 52.399 58.325 -5.926 RESID 191 (C): CB 43.613 43.613 24.697 18.916 RESID 191 (C): H 8.738 8.738 8.680 0.058 N HA C CA CB H RESID 115 (T): ----- -0.037 ----- -6.926 ----- ----- RESID 116 (E): 7.610 0.164 ----- -4.019 -9.192 -0.313 RESID 117 (T): 6.788 0.274 ----- -6.912 -34.736 0.108 RESID 118 (P): ----- 0.293 ----- -4.667 32.556 ----- RESID 119 (I): 1.860 -0.186 ----- 0.726 0.613 0.162 RESID 120 (C): -9.197 -1.171 ----- -3.264 3.427 -0.369 RESID 121 (D): -0.461 -0.317 ----- -0.243 -5.828 -0.276 RESID 123 (I): ----- 0.561 ----- 0.966 -4.051 ----- RESID 124 (P): ----- 0.119 ----- -9.892 ----- ----- RESID 125 (C): ----- -0.388 ----- 3.458 3.412 ----- RESID 126 (G): 13.447 ----- ----- 20.015 ----- -0.720 RESID 127 (L): -3.978 -0.304 ----- 1.612 -6.363 0.366 RESID 128 (P): ----- ----- ----- -14.140 ----- ----- RESID 129 (P): ----- 0.576 ----- -8.405 -1.297 ----- RESID 130 (T): 5.987 0.209 ----- -4.163 -34.550 0.600 RESID 131 (I): ----- 0.681 ----- ----- ----- 0.384 RESID 132 (T): 3.311 -0.010 ----- -3.140 -37.469 -0.105 RESID 133 (N): 9.967 -0.787 ----- 9.864 -0.449 -0.761 RESID 134 (G): 15.190 ----- ----- 10.725 ----- 1.768 RESID 135 (D): ----- ----- ----- -7.883 ----- ----- RESID 136 (F): -5.271 -0.046 ----- 4.481 -2.352 0.371 RESID 137 (I): -2.450 0.674 ----- -7.729 -8.700 -0.785 RESID 138 (S): 6.551 -0.591 ----- 0.454 -25.063 0.098 RESID 139 (T): -2.043 ----- ----- -20.135 ----- 0.201 RESID 140 (N): -1.348 -0.484 ----- 8.052 24.164 0.351 RESID 141 (R): -1.988 1.692 ----- -4.028 1.900 -0.452 RESID 142 (E): 1.175 0.339 ----- 3.882 10.318 1.055 RESID 143 (N): -3.061 0.498 ----- 1.664 -2.793 -0.780 RESID 144 (F): -2.310 0.753 ----- -0.539 4.652 -0.190 RESID 145 (H): -8.130 ----- ----- ----- 37.335 0.104 RESID 146 (Y): -7.881 1.353 ----- -6.624 3.222 0.649 RESID 147 (G): 4.794 ----- ----- 18.531 ----- 0.217 RESID 148 (S): 8.254 -0.674 ----- 0.327 -33.455 0.363 RESID 149 (V): -8.742 ----- ----- -17.454 ----- 0.390 RESID 150 (V): -2.729 0.119 ----- -3.020 5.109 -0.771 RESID 151 (T): 2.582 -0.111 ----- -8.156 -37.459 1.456 RESID 152 (Y): 1.230 -0.055 ----- -1.413 2.722 -0.439 RESID 153 (R): 8.921 -0.375 ----- 6.331 4.545 1.094 RESID 154 (C): -3.347 ----- ----- -15.148 ----- 0.144 RESID 155 (N): -5.013 -0.317 ----- 6.311 24.454 0.338 RESID 156 (P): ----- -0.408 ----- -3.691 31.395 ----- RESID 157 (G): 6.242 ----- ----- 12.291 ----- -0.236 RESID 158 (S): 7.024 0.843 ----- -8.229 -38.716 -0.159 RESID 159 (G): 9.485 ----- ----- 17.319 ----- 1.498 RESID 160 (G): 20.219 ----- ----- 10.261 ----- -0.214 RESID 161 (R): 5.306 0.229 ----- 5.208 8.730 1.285 RESID 162 (K): -8.466 0.221 ----- 4.029 7.312 -0.733 RESID 163 (V): 1.648 0.263 ----- -5.449 30.621 -0.028 RESID 164 (F): ----- ----- ----- -7.792 ----- ----- RESID 165 (E): 5.957 ----- ----- ----- ----- -0.032 RESID 166 (L): -8.135 -0.198 ----- 5.846 26.021 -0.473 RESID 167 (V): -0.579 1.142 ----- -4.462 1.119 -0.068 RESID 168 (G): 13.142 ----- ----- 15.123 ----- 0.679 RESID 169 (E): 0.229 0.171 ----- 3.608 0.407 -0.821 RESID 170 (P): ----- -0.264 ----- -7.708 7.696 ----- RESID 171 (S): -2.352 -0.661 ----- 2.343 6.991 -0.235 RESID 172 (I): 1.775 -0.375 ----- -4.097 -10.085 -0.604 RESID 173 (Y): 3.074 -1.938 ----- 6.533 29.703 -0.288 RESID 174 (C): ----- -0.181 ----- 4.444 7.665 ----- RESID 175 (T): -7.004 -0.184 ----- -6.109 -27.780 -0.430 RESID 176 (S): 8.206 1.349 ----- -6.586 -19.736 0.718 RESID 177 (N): 7.617 0.362 ----- -0.943 5.992 1.403 RESID 178 (D): 6.538 -1.378 ----- 3.469 -10.940 0.706 RESID 179 (D): 9.094 -0.522 ----- 4.703 -1.127 -0.426 RESID 180 (Q): ----- 0.600 ----- 7.221 2.763 ----- RESID 181 (V): -11.138 0.640 ----- -6.041 15.736 -0.752 RESID 182 (G): 0.032 ----- ----- -0.526 ----- 0.205 RESID 183 (I): -0.424 -0.574 ----- -4.532 -0.655 0.742 RESID 184 (W): ----- -2.083 ----- 3.291 -2.955 ----- RESID 185 (S): ----- 0.097 ----- 2.329 -31.278 ----- RESID 186 (G): 8.699 ----- ----- 17.735 ----- 0.371 RESID 187 (P): ----- 0.357 ----- -4.234 9.058 ----- RESID 188 (A): -3.619 0.470 ----- 12.066 51.194 0.030 RESID 189 (P): ----- -0.317 ----- -7.769 3.469 ----- RESID 190 (Q): -16.118 ----- ----- -7.554 ----- -1.209 RESID 191 (C): -2.997 -0.060 ----- -5.926 18.916 0.058 DATA CS_STAT_INFO N RMS: 7.263 ppm Count: 58 Average Difference: -1.434 +/- 7.183 ppm DATA CS_STAT_INFO HA RMS: 0.680 ppm Count: 61 Average Difference: 0.003 +/- 0.685 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: 8.215 ppm Count: 74 Average Difference: 0.247 +/- 8.267 ppm DATA CS_STAT_INFO CB RMS: 19.894 ppm Count: 57 Average Difference: -0.256 +/- 20.069 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 59 Average Difference: -0.089 +/- 0.659 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.430 -0.150 RESID 114 (D): CA 52.380 52.380 56.735 -4.355 RESID 114 (D): CB 19.100 19.100 40.326 -21.226 RESID 115 (T): HA 4.133 4.133 4.332 -0.199 RESID 115 (T): CA 57.124 57.124 61.616 -4.492 RESID 116 (E): N 125.215 125.215 117.395 7.820 RESID 116 (E): HA 4.324 4.324 4.186 0.138 RESID 116 (E): CA 52.161 52.161 57.178 -5.018 RESID 116 (E): CB 19.413 19.413 28.385 -8.972 RESID 116 (E): H 8.173 8.173 8.619 -0.446 RESID 117 (T): N 121.346 121.346 111.322 10.024 RESID 117 (T): HA 4.307 4.307 3.967 0.340 RESID 117 (T): CA 55.836 55.836 62.150 -6.314 RESID 117 (T): CB 34.041 34.041 68.661 -34.620 RESID 117 (T): H 8.239 8.239 7.480 0.759 RESID 118 (P): HA 4.714 4.714 4.479 0.235 RESID 118 (P): CA 57.765 57.765 62.590 -4.825 RESID 118 (P): CB 65.416 65.416 32.390 33.026 RESID 119 (I): N 122.073 122.073 122.309 -0.236 RESID 119 (I): HA 4.088 4.088 4.112 -0.024 RESID 119 (I): CA 60.668 60.668 60.835 -0.167 RESID 119 (I): CB 40.844 40.844 39.217 1.627 RESID 119 (I): H 8.237 8.237 8.276 -0.039 RESID 120 (C): N 118.202 118.202 127.514 -9.312 RESID 120 (C): HA 4.191 4.191 4.677 -0.486 RESID 120 (C): CA 55.794 55.794 59.185 -3.391 RESID 120 (C): CB 30.674 30.674 26.349 4.325 RESID 120 (C): H 8.388 8.388 8.762 -0.374 RESID 121 (D): N 122.076 122.076 124.040 -1.964 RESID 121 (D): HA 4.689 4.689 5.037 -0.348 RESID 121 (D): CA 52.346 52.346 52.579 -0.233 RESID 121 (D): CB 38.108 38.108 44.125 -6.017 RESID 121 (D): H 8.567 8.567 9.073 -0.506 RESID 123 (I): HA 4.448 4.448 4.093 0.355 RESID 123 (I): CA 61.859 61.859 59.928 1.931 RESID 123 (I): CB 32.667 32.667 37.004 -4.337 RESID 124 (P): HA 4.657 4.657 3.700 0.957 RESID 124 (P): CA 53.080 53.080 61.798 -8.719 RESID 125 (C): HA 4.245 4.245 4.269 -0.024 RESID 125 (C): CA 61.934 61.934 59.887 2.047 RESID 125 (C): CB 31.233 31.233 27.315 3.918 RESID 126 (G): N 125.589 125.589 108.586 17.003 RESID 126 (G): CA 64.666 64.666 45.009 19.657 RESID 126 (G): H 8.097 8.097 7.981 0.116 RESID 127 (L): N 119.407 119.407 123.158 -3.751 RESID 127 (L): HA 3.929 3.929 4.547 -0.618 RESID 127 (L): CA 55.727 55.727 53.162 2.565 RESID 127 (L): CB 36.669 36.669 40.819 -4.150 RESID 127 (L): H 8.847 8.847 8.302 0.545 RESID 128 (P): CA 46.894 46.894 60.445 -13.551 RESID 129 (P): HA 4.951 4.951 4.396 0.555 RESID 129 (P): CA 54.412 54.412 63.189 -8.777 RESID 129 (P): CB 30.569 30.569 31.777 -1.208 RESID 130 (T): N 122.882 122.882 112.710 10.172 RESID 130 (T): HA 4.570 4.570 4.508 0.062 RESID 130 (T): CA 59.239 59.239 61.125 -1.886 RESID 130 (T): CB 34.719 34.719 69.665 -34.946 RESID 130 (T): H 8.832 8.832 8.092 0.740 RESID 131 (I): HA 4.568 4.568 4.126 0.442 RESID 131 (I): H 8.942 8.942 8.466 0.476 RESID 132 (T): N 126.918 126.918 121.596 5.322 RESID 132 (T): HA 4.089 4.089 4.111 -0.022 RESID 132 (T): CA 62.464 62.464 64.675 -2.211 RESID 132 (T): CB 31.316 31.316 69.032 -37.717 RESID 132 (T): H 8.677 8.677 8.421 0.256 RESID 133 (N): N 126.685 126.685 116.355 10.330 RESID 133 (N): HA 4.058 4.058 4.719 -0.661 RESID 133 (N): CA 62.603 62.603 53.454 9.149 RESID 133 (N): CB 38.834 38.834 39.219 -0.385 RESID 133 (N): H 7.789 7.789 8.469 -0.680 RESID 134 (G): N 123.283 123.283 107.256 16.027 RESID 134 (G): CA 55.828 55.828 45.545 10.283 RESID 134 (G): H 9.291 9.291 7.761 1.530 RESID 135 (D): CA 44.886 44.886 52.941 -8.055 RESID 136 (F): N 109.960 109.960 114.064 -4.104 RESID 136 (F): HA 4.864 4.864 5.060 -0.196 RESID 136 (F): CA 60.603 60.603 56.000 4.603 RESID 136 (F): CB 38.328 38.328 41.616 -3.288 RESID 136 (F): H 8.019 8.019 7.506 0.513 RESID 137 (I): N 117.701 117.701 120.935 -3.234 RESID 137 (I): HA 4.524 4.524 3.836 0.688 RESID 137 (I): CA 55.782 55.782 63.042 -7.261 RESID 137 (I): CB 29.930 29.930 38.734 -8.804 RESID 137 (I): H 7.723 7.723 8.742 -1.019 RESID 138 (S): N 120.366 120.366 113.937 6.429 RESID 138 (S): HA 3.838 3.838 4.405 -0.567 RESID 138 (S): CA 59.292 59.292 58.530 0.762 RESID 138 (S): CB 39.432 39.432 64.093 -24.661 RESID 138 (S): H 8.288 8.288 8.265 0.023 RESID 139 (T): N 117.482 117.482 120.104 -2.622 RESID 139 (T): CA 44.394 44.394 64.337 -19.943 RESID 139 (T): H 8.645 8.645 8.408 0.237 RESID 140 (N): N 117.508 117.508 120.310 -2.802 RESID 140 (N): HA 4.340 4.340 4.679 -0.339 RESID 140 (N): CA 60.556 60.556 52.785 7.771 RESID 140 (N): CB 64.053 64.053 39.145 24.908 RESID 140 (N): H 8.311 8.311 7.905 0.406 RESID 141 (R): N 119.664 119.664 126.824 -7.160 RESID 141 (R): HA 5.788 5.788 4.475 1.313 RESID 141 (R): CA 54.325 54.325 56.866 -2.541 RESID 141 (R): CB 32.721 32.721 31.058 1.663 RESID 141 (R): H 8.085 8.085 8.245 -0.160 RESID 142 (E): N 119.014 119.014 120.281 -1.267 RESID 142 (E): HA 4.797 4.797 4.053 0.744 RESID 142 (E): CA 59.257 59.257 57.053 2.204 RESID 142 (E): CB 40.878 40.878 27.909 12.969 RESID 142 (E): H 9.033 9.033 8.848 0.185 RESID 143 (N): N 117.963 117.963 120.182 -2.219 RESID 143 (N): HA 5.178 5.178 4.877 0.301 RESID 143 (N): CA 53.755 53.755 53.034 0.721 RESID 143 (N): CB 36.757 36.757 39.536 -2.779 RESID 143 (N): H 7.736 7.736 8.305 -0.569 RESID 144 (F): N 118.461 118.461 117.358 1.103 RESID 144 (F): HA 5.370 5.370 4.541 0.829 RESID 144 (F): CA 56.974 56.974 58.471 -1.497 RESID 144 (F): CB 43.613 43.613 39.338 4.275 RESID 144 (F): H 8.377 8.377 8.378 -0.001 RESID 145 (H): N 113.596 113.596 121.844 -8.248 RESID 145 (H): CB 65.989 65.989 30.099 35.890 RESID 145 (H): H 8.953 8.953 8.750 0.203 RESID 146 (Y): N 115.780 115.780 119.283 -3.503 RESID 146 (Y): HA 5.305 5.305 4.356 0.949 RESID 146 (Y): CA 53.135 53.135 58.687 -5.552 RESID 146 (Y): CB 41.928 41.928 39.311 2.617 RESID 146 (Y): H 8.633 8.633 8.427 0.206 RESID 147 (G): N 119.412 119.412 115.249 4.163 RESID 147 (G): CA 62.923 62.923 44.527 18.396 RESID 147 (G): H 8.421 8.421 7.768 0.653 RESID 148 (S): N 124.116 124.116 114.761 9.355 RESID 148 (S): HA 4.031 4.031 4.458 -0.427 RESID 148 (S): CA 57.857 57.857 58.440 -0.583 RESID 148 (S): CB 31.971 31.971 64.716 -32.745 RESID 148 (S): H 8.009 8.009 7.505 0.504 RESID 149 (V): N 114.335 114.335 121.832 -7.497 RESID 149 (V): CA 43.615 43.615 60.979 -17.364 RESID 149 (V): H 8.809 8.809 8.245 0.564 RESID 150 (V): N 119.044 119.044 123.606 -4.562 RESID 150 (V): HA 4.801 4.801 4.734 0.067 RESID 150 (V): CA 56.455 56.455 59.556 -3.102 RESID 150 (V): CB 40.223 40.223 35.206 5.017 RESID 150 (V): H 7.992 7.992 9.178 -1.186 RESID 151 (T): N 119.651 119.651 118.068 1.583 RESID 151 (T): HA 4.788 4.788 4.878 -0.090 RESID 151 (T): CA 53.063 53.063 61.116 -8.053 RESID 151 (T): CB 33.355 33.355 70.458 -37.103 RESID 151 (T): H 9.504 9.504 7.940 1.564 RESID 152 (Y): N 126.372 126.372 125.544 0.828 RESID 152 (Y): HA 4.642 4.642 4.671 -0.029 RESID 152 (Y): CA 56.466 56.466 58.744 -2.278 RESID 152 (Y): CB 42.925 42.925 39.685 3.240 RESID 152 (Y): H 8.301 8.301 8.057 0.244 RESID 153 (R): N 130.425 130.425 122.454 7.971 RESID 153 (R): HA 4.244 4.244 4.649 -0.405 RESID 153 (R): CA 60.698 60.698 54.728 5.970 RESID 153 (R): CB 38.044 38.044 34.013 4.031 RESID 153 (R): H 9.554 9.554 8.242 1.312 RESID 154 (C): N 116.505 116.505 120.398 -3.893 RESID 154 (C): CA 42.932 42.932 58.468 -15.537 RESID 154 (C): H 8.374 8.374 8.598 -0.224 RESID 155 (N): N 116.745 116.745 123.656 -6.911 RESID 155 (N): HA 4.559 4.559 4.788 -0.229 RESID 155 (N): CA 57.875 57.875 51.647 6.228 RESID 155 (N): CB 64.014 64.014 39.646 24.368 RESID 155 (N): H 8.568 8.568 8.439 0.129 RESID 156 (P): HA 4.409 4.409 4.566 -0.157 RESID 156 (P): CA 59.214 59.214 62.896 -3.682 RESID 156 (P): CB 64.008 64.008 32.691 31.317 RESID 157 (G): N 115.269 115.269 111.059 4.210 RESID 157 (G): CA 56.889 56.889 45.643 11.246 RESID 157 (G): H 7.846 7.846 8.342 -0.496 RESID 158 (S): N 121.965 121.965 116.264 5.701 RESID 158 (S): HA 5.110 5.110 4.379 0.731 RESID 158 (S): CA 51.534 51.534 59.933 -8.399 RESID 158 (S): CB 24.477 24.477 63.629 -39.152 RESID 158 (S): H 8.203 8.203 8.187 0.016 RESID 159 (G): N 117.475 117.475 106.911 10.564 RESID 159 (G): CA 61.271 61.271 44.606 16.665 RESID 159 (G): H 9.325 9.325 7.715 1.610 RESID 160 (G): N 127.470 127.470 109.809 17.661 RESID 160 (G): CA 55.234 55.234 45.147 10.088 RESID 160 (G): H 8.279 8.279 8.172 0.107 RESID 161 (R): N 126.446 126.446 119.879 6.567 RESID 161 (R): HA 4.833 4.833 4.103 0.730 RESID 161 (R): CA 59.953 59.953 56.806 3.147 RESID 161 (R): CB 42.214 42.214 30.514 11.700 RESID 161 (R): H 9.202 9.202 8.084 1.118 RESID 162 (K): N 118.446 118.446 118.090 0.356 RESID 162 (K): HA 4.379 4.379 4.183 0.196 RESID 162 (K): CA 61.152 61.152 56.632 4.520 RESID 162 (K): CB 39.464 39.464 31.327 8.137 RESID 162 (K): H 7.933 7.933 8.112 -0.179 RESID 163 (V): N 121.345 121.345 114.404 6.941 RESID 163 (V): HA 4.480 4.480 4.165 0.315 RESID 163 (V): CA 56.460 56.460 61.450 -4.990 RESID 163 (V): CB 63.736 63.736 32.055 31.681 RESID 163 (V): H 8.292 8.292 8.337 -0.045 RESID 164 (F): CA 47.422 47.422 56.768 -9.346 RESID 165 (E): N 126.364 126.364 122.924 3.440 RESID 165 (E): H 8.647 8.647 8.804 -0.157 RESID 166 (L): N 114.568 114.568 126.029 -11.461 RESID 166 (L): HA 4.654 4.654 4.531 0.123 RESID 166 (L): CA 59.507 59.507 55.303 4.204 RESID 166 (L): CB 71.063 71.063 43.167 27.896 RESID 166 (L): H 7.941 7.941 8.603 -0.662 RESID 167 (V): N 118.927 118.927 122.847 -3.920 RESID 167 (V): HA 5.107 5.107 3.890 1.217 RESID 167 (V): CA 59.619 59.619 63.959 -4.340 RESID 167 (V): CB 33.215 33.215 32.361 0.854 RESID 167 (V): H 8.115 8.115 8.942 -0.827 RESID 168 (G): N 119.014 119.014 106.104 12.910 RESID 168 (G): CA 59.771 59.771 45.122 14.649 RESID 168 (G): H 8.838 8.838 8.192 0.646 RESID 169 (E): N 122.073 122.073 120.901 1.172 RESID 169 (E): HA 5.061 5.061 4.832 0.229 RESID 169 (E): CA 56.454 56.454 53.044 3.410 RESID 169 (E): CB 30.486 30.486 30.890 -0.404 RESID 169 (E): H 7.482 7.482 8.238 -0.756 RESID 170 (P): HA 4.167 4.167 4.551 -0.384 RESID 170 (P): CA 55.799 55.799 63.723 -7.924 RESID 170 (P): CB 39.827 39.827 32.251 7.576 RESID 171 (S): N 112.386 112.386 116.859 -4.473 RESID 171 (S): HA 4.628 4.628 5.393 -0.765 RESID 171 (S): CA 60.236 60.236 57.290 2.946 RESID 171 (S): CB 71.378 71.378 63.949 7.429 RESID 171 (S): H 7.505 7.505 8.126 -0.621 RESID 172 (I): N 122.317 122.317 118.931 3.386 RESID 172 (I): HA 4.349 4.349 4.846 -0.497 RESID 172 (I): CA 55.595 55.595 59.578 -3.982 RESID 172 (I): CB 31.046 31.046 41.671 -10.625 RESID 172 (I): H 8.193 8.193 8.857 -0.664 RESID 173 (Y): N 120.625 120.625 118.082 2.543 RESID 173 (Y): HA 3.650 3.650 5.613 -1.963 RESID 173 (Y): CA 61.902 61.902 55.100 6.802 RESID 173 (Y): CB 70.020 70.020 40.088 29.932 RESID 173 (Y): H 8.095 8.095 8.204 -0.109 RESID 174 (C): HA 4.533 4.533 4.027 0.505 RESID 174 (C): CA 62.548 62.548 58.818 3.730 RESID 174 (C): CB 32.752 32.752 25.214 7.538 RESID 175 (T): N 114.669 114.669 122.563 -7.894 RESID 175 (T): HA 4.223 4.223 4.543 -0.320 RESID 175 (T): CA 58.983 58.983 61.583 -2.600 RESID 175 (T): CB 41.193 41.193 69.592 -28.399 RESID 175 (T): H 7.777 7.777 7.871 -0.094 RESID 176 (S): N 123.284 123.284 121.669 1.615 RESID 176 (S): HA 5.400 5.400 4.363 1.037 RESID 176 (S): CA 53.750 53.750 59.829 -6.079 RESID 176 (S): CB 41.230 41.230 63.633 -22.403 RESID 176 (S): H 8.627 8.627 8.526 0.101 RESID 177 (N): N 126.182 126.182 124.149 2.033 RESID 177 (N): HA 5.188 5.188 4.740 0.448 RESID 177 (N): CA 52.124 52.124 53.817 -1.693 RESID 177 (N): CB 44.956 44.956 39.538 5.418 RESID 177 (N): H 9.319 9.319 8.295 1.024 RESID 178 (D): N 127.283 127.283 120.822 6.461 RESID 178 (D): HA 3.389 3.389 4.454 -1.065 RESID 178 (D): CA 57.272 57.272 55.658 1.614 RESID 178 (D): CB 30.650 30.650 40.534 -9.884 RESID 178 (D): H 8.514 8.514 8.556 -0.042 RESID 179 (D): N 127.152 127.152 121.141 6.011 RESID 179 (D): HA 3.845 3.845 4.715 -0.870 RESID 179 (D): CA 60.860 60.860 54.087 6.773 RESID 179 (D): CB 40.141 40.141 41.914 -1.773 RESID 179 (D): H 8.021 8.021 8.041 -0.020 RESID 180 (Q): HA 4.973 4.973 3.990 0.983 RESID 180 (Q): CA 62.319 62.319 58.206 4.113 RESID 180 (Q): CB 32.671 32.671 29.181 3.490 RESID 181 (V): N 115.047 115.047 118.326 -3.279 RESID 181 (V): HA 4.488 4.488 4.156 0.332 RESID 181 (V): CA 57.844 57.844 61.606 -3.762 RESID 181 (V): CB 48.058 48.058 33.519 14.539 RESID 181 (V): H 7.774 7.774 7.833 -0.059 RESID 182 (G): N 107.067 107.067 115.754 -8.687 RESID 182 (G): CA 43.868 43.868 45.539 -1.671 RESID 182 (G): H 8.198 8.198 8.182 0.016 RESID 183 (I): N 117.481 117.481 113.022 4.459 RESID 183 (I): HA 4.136 4.136 4.692 -0.556 RESID 183 (I): CA 54.404 54.404 58.131 -3.727 RESID 183 (I): CB 40.810 40.810 41.466 -0.656 RESID 183 (I): H 7.996 7.996 7.439 0.557 RESID 184 (W): HA 3.050 3.050 4.790 -1.740 RESID 184 (W): CA 60.560 60.560 57.801 2.759 RESID 184 (W): CB 28.607 28.607 30.648 -2.041 RESID 185 (S): HA 4.185 4.185 4.099 0.086 RESID 185 (S): CA 62.568 62.568 59.999 2.569 RESID 185 (S): CB 32.022 32.022 63.193 -31.171 RESID 186 (G): N 116.001 116.001 107.184 8.817 RESID 186 (G): CA 61.916 61.916 43.838 18.078 RESID 186 (G): H 7.981 7.981 7.758 0.223 RESID 187 (P): HA 4.606 4.606 4.297 0.309 RESID 187 (P): CA 58.514 58.514 62.794 -4.280 RESID 187 (P): CB 41.515 41.515 32.358 9.157 RESID 188 (A): N 121.347 121.347 125.428 -4.081 RESID 188 (A): HA 4.042 4.042 3.844 0.198 RESID 188 (A): CA 63.212 63.212 51.198 12.014 RESID 188 (A): CB 68.710 68.710 17.843 50.867 RESID 188 (A): H 8.048 8.048 8.140 -0.092 RESID 189 (P): HA 4.013 4.013 4.378 -0.365 RESID 189 (P): CA 55.113 55.113 62.833 -7.720 RESID 189 (P): CB 36.089 36.089 32.711 3.378 RESID 190 (Q): N 102.706 102.706 119.360 -16.654 RESID 190 (Q): CA 46.249 46.249 54.146 -7.897 RESID 190 (Q): H 7.051 7.051 8.262 -1.211 RESID 191 (C): N 118.446 118.446 119.840 -1.394 RESID 191 (C): HA 4.849 4.849 4.735 0.114 RESID 191 (C): CA 52.399 52.399 58.778 -6.379 RESID 191 (C): CB 43.613 43.613 24.870 18.743 RESID 191 (C): H 8.738 8.738 8.825 -0.087 N HA C CA CB H RESID 115 (T): ----- -0.199 ----- -4.492 ----- ----- RESID 116 (E): 7.820 0.138 ----- -5.018 -8.972 -0.446 RESID 117 (T): 10.024 0.340 ----- -6.314 -34.620 0.759 RESID 118 (P): ----- 0.235 ----- -4.825 33.026 ----- RESID 119 (I): -0.236 -0.024 ----- -0.167 1.627 -0.039 RESID 120 (C): -9.312 -0.486 ----- -3.391 4.325 -0.374 RESID 121 (D): -1.964 -0.348 ----- -0.233 -6.017 -0.506 RESID 123 (I): ----- 0.355 ----- 1.931 -4.337 ----- RESID 124 (P): ----- 0.957 ----- -8.719 ----- ----- RESID 125 (C): ----- -0.024 ----- 2.047 3.918 ----- RESID 126 (G): 17.003 ----- ----- 19.657 ----- 0.116 RESID 127 (L): -3.751 -0.618 ----- 2.565 -4.150 0.545 RESID 128 (P): ----- ----- ----- -13.551 ----- ----- RESID 129 (P): ----- 0.555 ----- -8.777 -1.208 ----- RESID 130 (T): 10.172 0.062 ----- -1.886 -34.946 0.740 RESID 131 (I): ----- 0.442 ----- ----- ----- 0.476 RESID 132 (T): 5.322 -0.022 ----- -2.211 -37.717 0.256 RESID 133 (N): 10.330 -0.661 ----- 9.149 -0.385 -0.680 RESID 134 (G): 16.027 ----- ----- 10.283 ----- 1.530 RESID 135 (D): ----- ----- ----- -8.055 ----- ----- RESID 136 (F): -4.104 -0.196 ----- 4.603 -3.288 0.513 RESID 137 (I): -3.234 0.688 ----- -7.261 -8.804 -1.019 RESID 138 (S): 6.429 -0.567 ----- 0.762 -24.661 0.023 RESID 139 (T): -2.622 ----- ----- -19.943 ----- 0.237 RESID 140 (N): -2.802 -0.339 ----- 7.771 24.908 0.406 RESID 141 (R): -7.160 1.313 ----- -2.541 1.663 -0.160 RESID 142 (E): -1.267 0.744 ----- 2.204 12.969 0.185 RESID 143 (N): -2.219 0.301 ----- 0.721 -2.779 -0.569 RESID 144 (F): 1.103 0.829 ----- -1.497 4.275 -0.001 RESID 145 (H): -8.248 ----- ----- ----- 35.890 0.203 RESID 146 (Y): -3.503 0.949 ----- -5.552 2.617 0.206 RESID 147 (G): 4.163 ----- ----- 18.396 ----- 0.653 RESID 148 (S): 9.355 -0.427 ----- -0.583 -32.745 0.504 RESID 149 (V): -7.497 ----- ----- -17.364 ----- 0.564 RESID 150 (V): -4.562 0.067 ----- -3.102 5.017 -1.186 RESID 151 (T): 1.583 -0.090 ----- -8.053 -37.103 1.564 RESID 152 (Y): 0.828 -0.029 ----- -2.278 3.240 0.244 RESID 153 (R): 7.971 -0.405 ----- 5.970 4.031 1.312 RESID 154 (C): -3.893 ----- ----- -15.537 ----- -0.224 RESID 155 (N): -6.911 -0.229 ----- 6.228 24.368 0.129 RESID 156 (P): ----- -0.157 ----- -3.682 31.317 ----- RESID 157 (G): 4.210 ----- ----- 11.246 ----- -0.496 RESID 158 (S): 5.701 0.731 ----- -8.399 -39.152 0.016 RESID 159 (G): 10.564 ----- ----- 16.665 ----- 1.610 RESID 160 (G): 17.661 ----- ----- 10.088 ----- 0.107 RESID 161 (R): 6.567 0.730 ----- 3.147 11.700 1.118 RESID 162 (K): 0.356 0.196 ----- 4.520 8.137 -0.179 RESID 163 (V): 6.941 0.315 ----- -4.990 31.681 -0.045 RESID 164 (F): ----- ----- ----- -9.346 ----- ----- RESID 165 (E): 3.440 ----- ----- ----- ----- -0.157 RESID 166 (L): -11.461 0.123 ----- 4.204 27.896 -0.662 RESID 167 (V): -3.920 1.217 ----- -4.340 0.854 -0.827 RESID 168 (G): 12.910 ----- ----- 14.649 ----- 0.646 RESID 169 (E): 1.172 0.229 ----- 3.410 -0.404 -0.756 RESID 170 (P): ----- -0.384 ----- -7.924 7.576 ----- RESID 171 (S): -4.473 -0.765 ----- 2.946 7.429 -0.621 RESID 172 (I): 3.386 -0.497 ----- -3.982 -10.625 -0.664 RESID 173 (Y): 2.543 -1.963 ----- 6.802 29.932 -0.109 RESID 174 (C): ----- 0.505 ----- 3.730 7.538 ----- RESID 175 (T): -7.894 -0.320 ----- -2.600 -28.399 -0.094 RESID 176 (S): 1.615 1.037 ----- -6.079 -22.403 0.101 RESID 177 (N): 2.033 0.448 ----- -1.693 5.418 1.024 RESID 178 (D): 6.461 -1.065 ----- 1.614 -9.884 -0.042 RESID 179 (D): 6.011 -0.870 ----- 6.773 -1.773 -0.020 RESID 180 (Q): ----- 0.983 ----- 4.113 3.490 ----- RESID 181 (V): -3.279 0.332 ----- -3.762 14.539 -0.059 RESID 182 (G): -8.687 ----- ----- -1.671 ----- 0.016 RESID 183 (I): 4.459 -0.556 ----- -3.727 -0.656 0.557 RESID 184 (W): ----- -1.740 ----- 2.759 -2.041 ----- RESID 185 (S): ----- 0.086 ----- 2.569 -31.171 ----- RESID 186 (G): 8.817 ----- ----- 18.078 ----- 0.223 RESID 187 (P): ----- 0.309 ----- -4.280 9.157 ----- RESID 188 (A): -4.081 0.198 ----- 12.014 50.867 -0.092 RESID 189 (P): ----- -0.365 ----- -7.720 3.378 ----- RESID 190 (Q): -16.654 ----- ----- -7.897 ----- -1.211 RESID 191 (C): -1.394 0.114 ----- -6.379 18.743 -0.087 DATA CS_STAT_INFO N RMS: 7.359 ppm Count: 58 Average Difference: -1.342 +/- 7.299 ppm DATA CS_STAT_INFO HA RMS: 0.634 ppm Count: 61 Average Difference: -0.045 +/- 0.638 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: 7.973 ppm Count: 74 Average Difference: 0.305 +/- 8.022 ppm DATA CS_STAT_INFO CB RMS: 20.012 ppm Count: 57 Average Difference: -0.387 +/- 20.186 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 59 Average Difference: -0.089 +/- 0.635 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.483 -0.203 RESID 114 (D): CA 52.380 52.380 55.991 -3.611 RESID 114 (D): CB 19.100 19.100 41.233 -22.133 RESID 115 (T): HA 4.133 4.133 4.594 -0.461 RESID 115 (T): CA 57.124 57.124 61.609 -4.485 RESID 116 (E): N 125.215 125.215 124.652 0.563 RESID 116 (E): HA 4.324 4.324 4.299 0.025 RESID 116 (E): CA 52.161 52.161 56.554 -4.394 RESID 116 (E): CB 19.413 19.413 29.657 -10.244 RESID 116 (E): H 8.173 8.173 8.801 -0.628 RESID 117 (T): N 121.346 121.346 111.414 9.932 RESID 117 (T): HA 4.307 4.307 4.071 0.236 RESID 117 (T): CA 55.836 55.836 62.203 -6.367 RESID 117 (T): CB 34.041 34.041 68.607 -34.566 RESID 117 (T): H 8.239 8.239 7.558 0.681 RESID 118 (P): HA 4.714 4.714 4.558 0.156 RESID 118 (P): CA 57.765 57.765 62.424 -4.659 RESID 118 (P): CB 65.416 65.416 32.321 33.095 RESID 119 (I): N 122.073 122.073 120.912 1.161 RESID 119 (I): HA 4.088 4.088 4.148 -0.060 RESID 119 (I): CA 60.668 60.668 59.383 1.284 RESID 119 (I): CB 40.844 40.844 39.461 1.383 RESID 119 (I): H 8.237 8.237 8.239 -0.002 RESID 120 (C): N 118.202 118.202 127.366 -9.164 RESID 120 (C): HA 4.191 4.191 4.619 -0.428 RESID 120 (C): CA 55.794 55.794 59.291 -3.498 RESID 120 (C): CB 30.674 30.674 25.830 4.844 RESID 120 (C): H 8.388 8.388 8.714 -0.326 RESID 121 (D): N 122.076 122.076 125.006 -2.930 RESID 121 (D): HA 4.689 4.689 5.022 -0.333 RESID 121 (D): CA 52.346 52.346 52.162 0.184 RESID 121 (D): CB 38.108 38.108 43.905 -5.797 RESID 121 (D): H 8.567 8.567 8.741 -0.174 RESID 123 (I): HA 4.448 4.448 3.975 0.473 RESID 123 (I): CA 61.859 61.859 61.535 0.324 RESID 123 (I): CB 32.667 32.667 37.030 -4.363 RESID 124 (P): HA 4.657 4.657 3.517 1.140 RESID 124 (P): CA 53.080 53.080 64.118 -11.038 RESID 125 (C): HA 4.245 4.245 4.146 0.099 RESID 125 (C): CA 61.934 61.934 58.505 3.429 RESID 125 (C): CB 31.233 31.233 24.972 6.261 RESID 126 (G): N 125.589 125.589 106.594 18.995 RESID 126 (G): CA 64.666 64.666 44.647 20.019 RESID 126 (G): H 8.097 8.097 7.745 0.352 RESID 127 (L): N 119.407 119.407 122.773 -3.366 RESID 127 (L): HA 3.929 3.929 3.988 -0.059 RESID 127 (L): CA 55.727 55.727 54.358 1.369 RESID 127 (L): CB 36.669 36.669 41.480 -4.811 RESID 127 (L): H 8.847 8.847 8.418 0.429 RESID 128 (P): CA 46.894 46.894 60.424 -13.530 RESID 129 (P): HA 4.951 4.951 4.331 0.620 RESID 129 (P): CA 54.412 54.412 62.997 -8.585 RESID 129 (P): CB 30.569 30.569 31.782 -1.213 RESID 130 (T): N 122.882 122.882 117.685 5.197 RESID 130 (T): HA 4.570 4.570 4.231 0.339 RESID 130 (T): CA 59.239 59.239 62.249 -3.010 RESID 130 (T): CB 34.719 34.719 69.421 -34.703 RESID 130 (T): H 8.832 8.832 8.153 0.679 RESID 131 (I): HA 4.568 4.568 3.894 0.674 RESID 131 (I): H 8.942 8.942 8.436 0.506 RESID 132 (T): N 126.918 126.918 123.136 3.782 RESID 132 (T): HA 4.089 4.089 4.025 0.064 RESID 132 (T): CA 62.464 62.464 65.039 -2.575 RESID 132 (T): CB 31.316 31.316 68.750 -37.434 RESID 132 (T): H 8.677 8.677 8.576 0.101 RESID 133 (N): N 126.685 126.685 119.046 7.639 RESID 133 (N): HA 4.058 4.058 4.465 -0.407 RESID 133 (N): CA 62.603 62.603 54.346 8.257 RESID 133 (N): CB 38.834 38.834 38.886 -0.052 RESID 133 (N): H 7.789 7.789 8.361 -0.572 RESID 134 (G): N 123.283 123.283 106.788 16.495 RESID 134 (G): CA 55.828 55.828 44.668 11.160 RESID 134 (G): H 9.291 9.291 7.878 1.413 RESID 135 (D): CA 44.886 44.886 55.758 -10.872 RESID 136 (F): N 109.960 109.960 113.504 -3.544 RESID 136 (F): HA 4.864 4.864 4.853 0.011 RESID 136 (F): CA 60.603 60.603 56.212 4.391 RESID 136 (F): CB 38.328 38.328 41.168 -2.840 RESID 136 (F): H 8.019 8.019 7.520 0.499 RESID 137 (I): N 117.701 117.701 120.058 -2.357 RESID 137 (I): HA 4.524 4.524 3.760 0.764 RESID 137 (I): CA 55.782 55.782 64.434 -8.652 RESID 137 (I): CB 29.930 29.930 38.037 -8.107 RESID 137 (I): H 7.723 7.723 8.732 -1.009 RESID 138 (S): N 120.366 120.366 113.340 7.026 RESID 138 (S): HA 3.838 3.838 4.433 -0.595 RESID 138 (S): CA 59.292 59.292 58.658 0.634 RESID 138 (S): CB 39.432 39.432 64.349 -24.917 RESID 138 (S): H 8.288 8.288 8.256 0.032 RESID 139 (T): N 117.482 117.482 115.549 1.933 RESID 139 (T): CA 44.394 44.394 61.830 -17.436 RESID 139 (T): H 8.645 8.645 8.439 0.206 RESID 140 (N): N 117.508 117.508 120.843 -3.335 RESID 140 (N): HA 4.340 4.340 4.849 -0.509 RESID 140 (N): CA 60.556 60.556 52.698 7.858 RESID 140 (N): CB 64.053 64.053 38.634 25.419 RESID 140 (N): H 8.311 8.311 7.753 0.558 RESID 141 (R): N 119.664 119.664 120.726 -1.062 RESID 141 (R): HA 5.788 5.788 4.032 1.756 RESID 141 (R): CA 54.325 54.325 57.832 -3.507 RESID 141 (R): CB 32.721 32.721 28.783 3.938 RESID 141 (R): H 8.085 8.085 7.884 0.201 RESID 142 (E): N 119.014 119.014 117.658 1.356 RESID 142 (E): HA 4.797 4.797 3.780 1.017 RESID 142 (E): CA 59.257 59.257 57.098 2.159 RESID 142 (E): CB 40.878 40.878 29.759 11.118 RESID 142 (E): H 9.033 9.033 8.836 0.197 RESID 143 (N): N 117.963 117.963 119.057 -1.094 RESID 143 (N): HA 5.178 5.178 4.791 0.387 RESID 143 (N): CA 53.755 53.755 52.610 1.145 RESID 143 (N): CB 36.757 36.757 39.758 -3.001 RESID 143 (N): H 7.736 7.736 8.241 -0.505 RESID 144 (F): N 118.461 118.461 121.979 -3.518 RESID 144 (F): HA 5.370 5.370 4.717 0.653 RESID 144 (F): CA 56.974 56.974 59.057 -2.083 RESID 144 (F): CB 43.613 43.613 39.888 3.725 RESID 144 (F): H 8.377 8.377 8.054 0.323 RESID 145 (H): N 113.596 113.596 115.430 -1.834 RESID 145 (H): CB 65.989 65.989 30.912 35.077 RESID 145 (H): H 8.953 8.953 8.264 0.689 RESID 146 (Y): N 115.780 115.780 120.556 -4.776 RESID 146 (Y): HA 5.305 5.305 3.995 1.310 RESID 146 (Y): CA 53.135 53.135 61.089 -7.954 RESID 146 (Y): CB 41.928 41.928 38.782 3.146 RESID 146 (Y): H 8.633 8.633 8.119 0.514 RESID 147 (G): N 119.412 119.412 113.005 6.407 RESID 147 (G): CA 62.923 62.923 44.641 18.282 RESID 147 (G): H 8.421 8.421 8.017 0.404 RESID 148 (S): N 124.116 124.116 118.655 5.461 RESID 148 (S): HA 4.031 4.031 4.549 -0.518 RESID 148 (S): CA 57.857 57.857 59.445 -1.588 RESID 148 (S): CB 31.971 31.971 64.305 -32.334 RESID 148 (S): H 8.009 8.009 7.594 0.415 RESID 149 (V): N 114.335 114.335 123.003 -8.668 RESID 149 (V): CA 43.615 43.615 60.480 -16.865 RESID 149 (V): H 8.809 8.809 8.348 0.461 RESID 150 (V): N 119.044 119.044 121.112 -2.068 RESID 150 (V): HA 4.801 4.801 4.539 0.262 RESID 150 (V): CA 56.455 56.455 59.909 -3.454 RESID 150 (V): CB 40.223 40.223 34.898 5.324 RESID 150 (V): H 7.992 7.992 8.658 -0.666 RESID 151 (T): N 119.651 119.651 116.842 2.809 RESID 151 (T): HA 4.788 4.788 4.975 -0.187 RESID 151 (T): CA 53.063 53.063 60.916 -7.853 RESID 151 (T): CB 33.355 33.355 71.020 -37.665 RESID 151 (T): H 9.504 9.504 8.026 1.478 RESID 152 (Y): N 126.372 126.372 124.498 1.874 RESID 152 (Y): HA 4.642 4.642 4.701 -0.059 RESID 152 (Y): CA 56.466 56.466 58.139 -1.673 RESID 152 (Y): CB 42.925 42.925 40.105 2.820 RESID 152 (Y): H 8.301 8.301 8.385 -0.084 RESID 153 (R): N 130.425 130.425 123.066 7.359 RESID 153 (R): HA 4.244 4.244 4.635 -0.391 RESID 153 (R): CA 60.698 60.698 54.765 5.933 RESID 153 (R): CB 38.044 38.044 33.839 4.205 RESID 153 (R): H 9.554 9.554 8.723 0.831 RESID 154 (C): N 116.505 116.505 120.546 -4.041 RESID 154 (C): CA 42.932 42.932 58.294 -15.362 RESID 154 (C): H 8.374 8.374 8.556 -0.182 RESID 155 (N): N 116.745 116.745 123.107 -6.362 RESID 155 (N): HA 4.559 4.559 4.830 -0.271 RESID 155 (N): CA 57.875 57.875 51.634 6.241 RESID 155 (N): CB 64.014 64.014 38.808 25.206 RESID 155 (N): H 8.568 8.568 8.497 0.071 RESID 156 (P): HA 4.409 4.409 4.821 -0.412 RESID 156 (P): CA 59.214 59.214 62.923 -3.709 RESID 156 (P): CB 64.008 64.008 32.426 31.582 RESID 157 (G): N 115.269 115.269 110.002 5.267 RESID 157 (G): CA 56.889 56.889 44.367 12.522 RESID 157 (G): H 7.846 7.846 8.624 -0.778 RESID 158 (S): N 121.965 121.965 117.075 4.890 RESID 158 (S): HA 5.110 5.110 4.058 1.052 RESID 158 (S): CA 51.534 51.534 59.656 -8.122 RESID 158 (S): CB 24.477 24.477 62.657 -38.180 RESID 158 (S): H 8.203 8.203 8.987 -0.784 RESID 159 (G): N 117.475 117.475 105.760 11.715 RESID 159 (G): CA 61.271 61.271 44.603 16.668 RESID 159 (G): H 9.325 9.325 7.653 1.672 RESID 160 (G): N 127.470 127.470 107.274 20.196 RESID 160 (G): CA 55.234 55.234 44.873 10.361 RESID 160 (G): H 8.279 8.279 8.476 -0.197 RESID 161 (R): N 126.446 126.446 120.254 6.192 RESID 161 (R): HA 4.833 4.833 4.399 0.434 RESID 161 (R): CA 59.953 59.953 55.165 4.788 RESID 161 (R): CB 42.214 42.214 31.813 10.401 RESID 161 (R): H 9.202 9.202 7.261 1.941 RESID 162 (K): N 118.446 118.446 126.138 -7.692 RESID 162 (K): HA 4.379 4.379 4.321 0.058 RESID 162 (K): CA 61.152 61.152 56.589 4.563 RESID 162 (K): CB 39.464 39.464 32.313 7.151 RESID 162 (K): H 7.933 7.933 8.733 -0.800 RESID 163 (V): N 121.345 121.345 118.870 2.475 RESID 163 (V): HA 4.480 4.480 4.058 0.422 RESID 163 (V): CA 56.460 56.460 62.299 -5.839 RESID 163 (V): CB 63.736 63.736 32.100 31.636 RESID 163 (V): H 8.292 8.292 8.273 0.019 RESID 164 (F): CA 47.422 47.422 56.233 -8.810 RESID 165 (E): N 126.364 126.364 122.950 3.414 RESID 165 (E): H 8.647 8.647 8.622 0.025 RESID 166 (L): N 114.568 114.568 124.250 -9.682 RESID 166 (L): HA 4.654 4.654 4.780 -0.126 RESID 166 (L): CA 59.507 59.507 54.077 5.430 RESID 166 (L): CB 71.063 71.063 44.349 26.714 RESID 166 (L): H 7.941 7.941 8.509 -0.568 RESID 167 (V): N 118.927 118.927 121.994 -3.067 RESID 167 (V): HA 5.107 5.107 3.811 1.296 RESID 167 (V): CA 59.619 59.619 64.813 -5.194 RESID 167 (V): CB 33.215 33.215 32.169 1.046 RESID 167 (V): H 8.115 8.115 8.278 -0.163 RESID 168 (G): N 119.014 119.014 105.568 13.446 RESID 168 (G): CA 59.771 59.771 44.801 14.970 RESID 168 (G): H 8.838 8.838 8.369 0.469 RESID 169 (E): N 122.073 122.073 120.702 1.371 RESID 169 (E): HA 5.061 5.061 4.877 0.184 RESID 169 (E): CA 56.454 56.454 53.061 3.393 RESID 169 (E): CB 30.486 30.486 30.694 -0.208 RESID 169 (E): H 7.482 7.482 8.345 -0.863 RESID 170 (P): HA 4.167 4.167 4.421 -0.254 RESID 170 (P): CA 55.799 55.799 63.586 -7.787 RESID 170 (P): CB 39.827 39.827 32.062 7.765 RESID 171 (S): N 112.386 112.386 114.929 -2.543 RESID 171 (S): HA 4.628 4.628 5.302 -0.674 RESID 171 (S): CA 60.236 60.236 58.581 1.655 RESID 171 (S): CB 71.378 71.378 64.420 6.958 RESID 171 (S): H 7.505 7.505 7.774 -0.269 RESID 172 (I): N 122.317 122.317 119.918 2.399 RESID 172 (I): HA 4.349 4.349 5.180 -0.831 RESID 172 (I): CA 55.595 55.595 59.121 -3.526 RESID 172 (I): CB 31.046 31.046 41.990 -10.944 RESID 172 (I): H 8.193 8.193 8.906 -0.713 RESID 173 (Y): N 120.625 120.625 118.192 2.433 RESID 173 (Y): HA 3.650 3.650 5.647 -1.997 RESID 173 (Y): CA 61.902 61.902 55.196 6.706 RESID 173 (Y): CB 70.020 70.020 40.064 29.956 RESID 173 (Y): H 8.095 8.095 8.015 0.080 RESID 174 (C): HA 4.533 4.533 4.176 0.357 RESID 174 (C): CA 62.548 62.548 58.295 4.253 RESID 174 (C): CB 32.752 32.752 25.560 7.192 RESID 175 (T): N 114.669 114.669 118.858 -4.189 RESID 175 (T): HA 4.223 4.223 4.518 -0.295 RESID 175 (T): CA 58.983 58.983 61.400 -2.417 RESID 175 (T): CB 41.193 41.193 69.248 -28.055 RESID 175 (T): H 7.777 7.777 7.893 -0.116 RESID 176 (S): N 123.284 123.284 118.989 4.295 RESID 176 (S): HA 5.400 5.400 4.282 1.118 RESID 176 (S): CA 53.750 53.750 60.910 -7.160 RESID 176 (S): CB 41.230 41.230 62.861 -21.631 RESID 176 (S): H 8.627 8.627 8.405 0.222 RESID 177 (N): N 126.182 126.182 118.096 8.086 RESID 177 (N): HA 5.188 5.188 4.463 0.725 RESID 177 (N): CA 52.124 52.124 55.452 -3.328 RESID 177 (N): CB 44.956 44.956 38.362 6.594 RESID 177 (N): H 9.319 9.319 8.499 0.820 RESID 178 (D): N 127.283 127.283 118.141 9.142 RESID 178 (D): HA 3.389 3.389 4.476 -1.087 RESID 178 (D): CA 57.272 57.272 56.168 1.104 RESID 178 (D): CB 30.650 30.650 41.404 -10.754 RESID 178 (D): H 8.514 8.514 7.969 0.545 RESID 179 (D): N 127.152 127.152 117.383 9.769 RESID 179 (D): HA 3.845 3.845 4.659 -0.814 RESID 179 (D): CA 60.860 60.860 54.703 6.157 RESID 179 (D): CB 40.141 40.141 41.805 -1.664 RESID 179 (D): H 8.021 8.021 7.847 0.174 RESID 180 (Q): HA 4.973 4.973 4.414 0.559 RESID 180 (Q): CA 62.319 62.319 55.368 6.951 RESID 180 (Q): CB 32.671 32.671 29.741 2.929 RESID 181 (V): N 115.047 115.047 123.453 -8.406 RESID 181 (V): HA 4.488 4.488 4.034 0.454 RESID 181 (V): CA 57.844 57.844 62.164 -4.320 RESID 181 (V): CB 48.058 48.058 32.093 15.966 RESID 181 (V): H 7.774 7.774 8.321 -0.547 RESID 182 (G): N 107.067 107.067 116.576 -9.509 RESID 182 (G): CA 43.868 43.868 45.612 -1.744 RESID 182 (G): H 8.198 8.198 9.141 -0.943 RESID 183 (I): N 117.481 117.481 112.693 4.788 RESID 183 (I): HA 4.136 4.136 4.632 -0.496 RESID 183 (I): CA 54.404 54.404 58.788 -4.384 RESID 183 (I): CB 40.810 40.810 40.923 -0.113 RESID 183 (I): H 7.996 7.996 7.100 0.896 RESID 184 (W): HA 3.050 3.050 5.115 -2.065 RESID 184 (W): CA 60.560 60.560 57.435 3.125 RESID 184 (W): CB 28.607 28.607 31.405 -2.798 RESID 185 (S): HA 4.185 4.185 4.142 0.043 RESID 185 (S): CA 62.568 62.568 59.941 2.627 RESID 185 (S): CB 32.022 32.022 63.524 -31.502 RESID 186 (G): N 116.001 116.001 107.627 8.374 RESID 186 (G): CA 61.916 61.916 43.627 18.289 RESID 186 (G): H 7.981 7.981 7.694 0.287 RESID 187 (P): HA 4.606 4.606 4.288 0.318 RESID 187 (P): CA 58.514 58.514 62.817 -4.303 RESID 187 (P): CB 41.515 41.515 32.571 8.944 RESID 188 (A): N 121.347 121.347 125.165 -3.818 RESID 188 (A): HA 4.042 4.042 3.945 0.097 RESID 188 (A): CA 63.212 63.212 50.789 12.422 RESID 188 (A): CB 68.710 68.710 17.595 51.115 RESID 188 (A): H 8.048 8.048 8.028 0.020 RESID 189 (P): HA 4.013 4.013 4.324 -0.311 RESID 189 (P): CA 55.113 55.113 62.853 -7.740 RESID 189 (P): CB 36.089 36.089 32.471 3.618 RESID 190 (Q): N 102.706 102.706 119.214 -16.508 RESID 190 (Q): CA 46.249 46.249 53.958 -7.709 RESID 190 (Q): H 7.051 7.051 8.029 -0.978 RESID 191 (C): N 118.446 118.446 120.688 -2.242 RESID 191 (C): HA 4.849 4.849 4.762 0.087 RESID 191 (C): CA 52.399 52.399 58.598 -6.199 RESID 191 (C): CB 43.613 43.613 24.335 19.278 RESID 191 (C): H 8.738 8.738 8.657 0.081 N HA C CA CB H RESID 115 (T): ----- -0.461 ----- -4.485 ----- ----- RESID 116 (E): 0.563 0.025 ----- -4.394 -10.244 -0.628 RESID 117 (T): 9.932 0.236 ----- -6.367 -34.566 0.681 RESID 118 (P): ----- 0.156 ----- -4.659 33.095 ----- RESID 119 (I): 1.161 -0.060 ----- 1.284 1.383 -0.002 RESID 120 (C): -9.164 -0.428 ----- -3.498 4.844 -0.326 RESID 121 (D): -2.930 -0.333 ----- 0.184 -5.797 -0.174 RESID 123 (I): ----- 0.473 ----- 0.324 -4.363 ----- RESID 124 (P): ----- 1.140 ----- -11.038 ----- ----- RESID 125 (C): ----- 0.099 ----- 3.429 6.261 ----- RESID 126 (G): 18.995 ----- ----- 20.019 ----- 0.352 RESID 127 (L): -3.366 -0.059 ----- 1.369 -4.811 0.429 RESID 128 (P): ----- ----- ----- -13.530 ----- ----- RESID 129 (P): ----- 0.620 ----- -8.585 -1.213 ----- RESID 130 (T): 5.197 0.339 ----- -3.010 -34.703 0.679 RESID 131 (I): ----- 0.674 ----- ----- ----- 0.506 RESID 132 (T): 3.782 0.064 ----- -2.575 -37.434 0.101 RESID 133 (N): 7.639 -0.407 ----- 8.257 -0.052 -0.572 RESID 134 (G): 16.495 ----- ----- 11.160 ----- 1.413 RESID 135 (D): ----- ----- ----- -10.872 ----- ----- RESID 136 (F): -3.544 0.011 ----- 4.391 -2.840 0.499 RESID 137 (I): -2.357 0.764 ----- -8.652 -8.107 -1.009 RESID 138 (S): 7.026 -0.595 ----- 0.634 -24.917 0.032 RESID 139 (T): 1.933 ----- ----- -17.436 ----- 0.206 RESID 140 (N): -3.335 -0.509 ----- 7.858 25.419 0.558 RESID 141 (R): -1.062 1.756 ----- -3.507 3.938 0.201 RESID 142 (E): 1.356 1.017 ----- 2.159 11.118 0.197 RESID 143 (N): -1.094 0.387 ----- 1.145 -3.001 -0.505 RESID 144 (F): -3.518 0.653 ----- -2.083 3.725 0.323 RESID 145 (H): -1.834 ----- ----- ----- 35.077 0.689 RESID 146 (Y): -4.776 1.310 ----- -7.954 3.146 0.514 RESID 147 (G): 6.407 ----- ----- 18.282 ----- 0.404 RESID 148 (S): 5.461 -0.518 ----- -1.588 -32.334 0.415 RESID 149 (V): -8.668 ----- ----- -16.865 ----- 0.461 RESID 150 (V): -2.068 0.262 ----- -3.454 5.324 -0.666 RESID 151 (T): 2.809 -0.187 ----- -7.853 -37.665 1.478 RESID 152 (Y): 1.874 -0.059 ----- -1.673 2.820 -0.084 RESID 153 (R): 7.359 -0.391 ----- 5.933 4.205 0.831 RESID 154 (C): -4.041 ----- ----- -15.362 ----- -0.182 RESID 155 (N): -6.362 -0.271 ----- 6.241 25.206 0.071 RESID 156 (P): ----- -0.412 ----- -3.709 31.582 ----- RESID 157 (G): 5.267 ----- ----- 12.522 ----- -0.778 RESID 158 (S): 4.890 1.052 ----- -8.122 -38.180 -0.784 RESID 159 (G): 11.715 ----- ----- 16.668 ----- 1.672 RESID 160 (G): 20.196 ----- ----- 10.361 ----- -0.197 RESID 161 (R): 6.192 0.434 ----- 4.788 10.401 1.941 RESID 162 (K): -7.692 0.058 ----- 4.563 7.151 -0.800 RESID 163 (V): 2.475 0.422 ----- -5.839 31.636 0.019 RESID 164 (F): ----- ----- ----- -8.810 ----- ----- RESID 165 (E): 3.414 ----- ----- ----- ----- 0.025 RESID 166 (L): -9.682 -0.126 ----- 5.430 26.714 -0.568 RESID 167 (V): -3.067 1.296 ----- -5.194 1.046 -0.163 RESID 168 (G): 13.446 ----- ----- 14.970 ----- 0.469 RESID 169 (E): 1.371 0.184 ----- 3.393 -0.208 -0.863 RESID 170 (P): ----- -0.254 ----- -7.787 7.765 ----- RESID 171 (S): -2.543 -0.674 ----- 1.655 6.958 -0.269 RESID 172 (I): 2.399 -0.831 ----- -3.526 -10.944 -0.713 RESID 173 (Y): 2.433 -1.997 ----- 6.706 29.956 0.080 RESID 174 (C): ----- 0.357 ----- 4.253 7.192 ----- RESID 175 (T): -4.189 -0.295 ----- -2.417 -28.055 -0.116 RESID 176 (S): 4.295 1.118 ----- -7.160 -21.631 0.222 RESID 177 (N): 8.086 0.725 ----- -3.328 6.594 0.820 RESID 178 (D): 9.142 -1.087 ----- 1.104 -10.754 0.545 RESID 179 (D): 9.769 -0.814 ----- 6.157 -1.664 0.174 RESID 180 (Q): ----- 0.559 ----- 6.951 2.929 ----- RESID 181 (V): -8.406 0.454 ----- -4.320 15.966 -0.547 RESID 182 (G): -9.509 ----- ----- -1.744 ----- -0.943 RESID 183 (I): 4.788 -0.496 ----- -4.384 -0.113 0.896 RESID 184 (W): ----- -2.065 ----- 3.125 -2.798 ----- RESID 185 (S): ----- 0.043 ----- 2.627 -31.502 ----- RESID 186 (G): 8.374 ----- ----- 18.289 ----- 0.287 RESID 187 (P): ----- 0.318 ----- -4.303 8.944 ----- RESID 188 (A): -3.818 0.097 ----- 12.422 51.115 0.020 RESID 189 (P): ----- -0.311 ----- -7.740 3.618 ----- RESID 190 (Q): -16.508 ----- ----- -7.709 ----- -0.978 RESID 191 (C): -2.242 0.087 ----- -6.199 19.278 0.081 DATA CS_STAT_INFO N RMS: 7.401 ppm Count: 58 Average Difference: -1.560 +/- 7.298 ppm DATA CS_STAT_INFO HA RMS: 0.696 ppm Count: 61 Average Difference: -0.068 +/- 0.699 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: 8.128 ppm Count: 74 Average Difference: 0.361 +/- 8.175 ppm DATA CS_STAT_INFO CB RMS: 19.998 ppm Count: 57 Average Difference: -0.428 +/- 20.171 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 59 Average Difference: -0.109 +/- 0.654 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.477 -0.197 RESID 114 (D): CA 52.380 52.380 57.122 -4.742 RESID 114 (D): CB 19.100 19.100 41.169 -22.069 RESID 115 (T): HA 4.133 4.133 4.198 -0.065 RESID 115 (T): CA 57.124 57.124 63.823 -6.699 RESID 116 (E): N 125.215 125.215 117.234 7.981 RESID 116 (E): HA 4.324 4.324 4.028 0.296 RESID 116 (E): CA 52.161 52.161 57.436 -5.275 RESID 116 (E): CB 19.413 19.413 28.399 -8.986 RESID 116 (E): H 8.173 8.173 7.635 0.538 RESID 117 (T): N 121.346 121.346 110.777 10.569 RESID 117 (T): HA 4.307 4.307 4.012 0.295 RESID 117 (T): CA 55.836 55.836 61.653 -5.817 RESID 117 (T): CB 34.041 34.041 68.613 -34.572 RESID 117 (T): H 8.239 8.239 7.865 0.374 RESID 118 (P): HA 4.714 4.714 4.349 0.365 RESID 118 (P): CA 57.765 57.765 62.450 -4.685 RESID 118 (P): CB 65.416 65.416 32.170 33.246 RESID 119 (I): N 122.073 122.073 121.802 0.271 RESID 119 (I): HA 4.088 4.088 4.059 0.029 RESID 119 (I): CA 60.668 60.668 58.869 1.799 RESID 119 (I): CB 40.844 40.844 39.546 1.298 RESID 119 (I): H 8.237 8.237 8.145 0.092 RESID 120 (C): N 118.202 118.202 127.846 -9.644 RESID 120 (C): HA 4.191 4.191 5.118 -0.927 RESID 120 (C): CA 55.794 55.794 59.513 -3.719 RESID 120 (C): CB 30.674 30.674 26.748 3.925 RESID 120 (C): H 8.388 8.388 8.933 -0.545 RESID 121 (D): N 122.076 122.076 124.060 -1.984 RESID 121 (D): HA 4.689 4.689 5.093 -0.404 RESID 121 (D): CA 52.346 52.346 52.444 -0.098 RESID 121 (D): CB 38.108 38.108 43.846 -5.738 RESID 121 (D): H 8.567 8.567 9.048 -0.481 RESID 123 (I): HA 4.448 4.448 4.192 0.256 RESID 123 (I): CA 61.859 61.859 60.428 1.431 RESID 123 (I): CB 32.667 32.667 37.231 -4.564 RESID 124 (P): HA 4.657 4.657 4.073 0.584 RESID 124 (P): CA 53.080 53.080 65.055 -11.975 RESID 125 (C): HA 4.245 4.245 4.086 0.159 RESID 125 (C): CA 61.934 61.934 59.566 2.368 RESID 125 (C): CB 31.233 31.233 26.455 4.778 RESID 126 (G): N 125.589 125.589 106.773 18.816 RESID 126 (G): CA 64.666 64.666 44.650 20.016 RESID 126 (G): H 8.097 8.097 7.992 0.105 RESID 127 (L): N 119.407 119.407 121.450 -2.043 RESID 127 (L): HA 3.929 3.929 4.522 -0.593 RESID 127 (L): CA 55.727 55.727 53.458 2.269 RESID 127 (L): CB 36.669 36.669 41.939 -5.270 RESID 127 (L): H 8.847 8.847 8.369 0.478 RESID 128 (P): CA 46.894 46.894 60.907 -14.013 RESID 129 (P): HA 4.951 4.951 4.363 0.588 RESID 129 (P): CA 54.412 54.412 62.873 -8.460 RESID 129 (P): CB 30.569 30.569 31.786 -1.217 RESID 130 (T): N 122.882 122.882 117.524 5.358 RESID 130 (T): HA 4.570 4.570 4.181 0.389 RESID 130 (T): CA 59.239 59.239 63.132 -3.893 RESID 130 (T): CB 34.719 34.719 69.190 -34.471 RESID 130 (T): H 8.832 8.832 8.239 0.593 RESID 131 (I): HA 4.568 4.568 3.801 0.767 RESID 131 (I): H 8.942 8.942 8.210 0.732 RESID 132 (T): N 126.918 126.918 120.369 6.549 RESID 132 (T): HA 4.089 4.089 4.079 0.010 RESID 132 (T): CA 62.464 62.464 65.109 -2.645 RESID 132 (T): CB 31.316 31.316 69.125 -37.809 RESID 132 (T): H 8.677 8.677 8.575 0.102 RESID 133 (N): N 126.685 126.685 115.400 11.285 RESID 133 (N): HA 4.058 4.058 4.779 -0.721 RESID 133 (N): CA 62.603 62.603 52.748 9.855 RESID 133 (N): CB 38.834 38.834 39.979 -1.145 RESID 133 (N): H 7.789 7.789 8.383 -0.594 RESID 134 (G): N 123.283 123.283 107.945 15.338 RESID 134 (G): CA 55.828 55.828 44.660 11.168 RESID 134 (G): H 9.291 9.291 7.624 1.667 RESID 135 (D): CA 44.886 44.886 53.612 -8.726 RESID 136 (F): N 109.960 109.960 112.629 -2.669 RESID 136 (F): HA 4.864 4.864 4.377 0.487 RESID 136 (F): CA 60.603 60.603 57.138 3.465 RESID 136 (F): CB 38.328 38.328 38.896 -0.568 RESID 136 (F): H 8.019 8.019 7.716 0.303 RESID 137 (I): N 117.701 117.701 121.672 -3.971 RESID 137 (I): HA 4.524 4.524 3.827 0.697 RESID 137 (I): CA 55.782 55.782 62.473 -6.691 RESID 137 (I): CB 29.930 29.930 38.397 -8.466 RESID 137 (I): H 7.723 7.723 8.799 -1.076 RESID 138 (S): N 120.366 120.366 113.640 6.726 RESID 138 (S): HA 3.838 3.838 4.397 -0.559 RESID 138 (S): CA 59.292 59.292 58.642 0.650 RESID 138 (S): CB 39.432 39.432 64.502 -25.070 RESID 138 (S): H 8.288 8.288 8.072 0.216 RESID 139 (T): N 117.482 117.482 115.904 1.578 RESID 139 (T): CA 44.394 44.394 63.303 -18.909 RESID 139 (T): H 8.645 8.645 8.341 0.304 RESID 140 (N): N 117.508 117.508 120.559 -3.051 RESID 140 (N): HA 4.340 4.340 4.914 -0.574 RESID 140 (N): CA 60.556 60.556 52.742 7.814 RESID 140 (N): CB 64.053 64.053 39.543 24.510 RESID 140 (N): H 8.311 8.311 7.761 0.550 RESID 141 (R): N 119.664 119.664 122.895 -3.231 RESID 141 (R): HA 5.788 5.788 4.762 1.026 RESID 141 (R): CA 54.325 54.325 55.901 -1.576 RESID 141 (R): CB 32.721 32.721 31.660 1.061 RESID 141 (R): H 8.085 8.085 8.623 -0.538 RESID 142 (E): N 119.014 119.014 118.647 0.367 RESID 142 (E): HA 4.797 4.797 3.909 0.888 RESID 142 (E): CA 59.257 59.257 56.378 2.879 RESID 142 (E): CB 40.878 40.878 29.725 11.153 RESID 142 (E): H 9.033 9.033 8.962 0.071 RESID 143 (N): N 117.963 117.963 120.935 -2.972 RESID 143 (N): HA 5.178 5.178 4.659 0.519 RESID 143 (N): CA 53.755 53.755 52.434 1.321 RESID 143 (N): CB 36.757 36.757 38.951 -2.194 RESID 143 (N): H 7.736 7.736 8.495 -0.759 RESID 144 (F): N 118.461 118.461 123.694 -5.233 RESID 144 (F): HA 5.370 5.370 4.170 1.200 RESID 144 (F): CA 56.974 56.974 61.352 -4.378 RESID 144 (F): CB 43.613 43.613 39.264 4.349 RESID 144 (F): H 8.377 8.377 8.464 -0.087 RESID 145 (H): N 113.596 113.596 111.321 2.275 RESID 145 (H): CB 65.989 65.989 32.929 33.060 RESID 145 (H): H 8.953 8.953 7.618 1.335 RESID 146 (Y): N 115.780 115.780 121.895 -6.115 RESID 146 (Y): HA 5.305 5.305 4.119 1.186 RESID 146 (Y): CA 53.135 53.135 60.522 -7.387 RESID 146 (Y): CB 41.928 41.928 38.912 3.016 RESID 146 (Y): H 8.633 8.633 8.461 0.172 RESID 147 (G): N 119.412 119.412 114.110 5.302 RESID 147 (G): CA 62.923 62.923 44.373 18.550 RESID 147 (G): H 8.421 8.421 8.055 0.366 RESID 148 (S): N 124.116 124.116 116.678 7.438 RESID 148 (S): HA 4.031 4.031 4.520 -0.489 RESID 148 (S): CA 57.857 57.857 59.263 -1.406 RESID 148 (S): CB 31.971 31.971 64.165 -32.194 RESID 148 (S): H 8.009 8.009 7.579 0.430 RESID 149 (V): N 114.335 114.335 124.729 -10.394 RESID 149 (V): CA 43.615 43.615 60.051 -16.436 RESID 149 (V): H 8.809 8.809 8.217 0.592 RESID 150 (V): N 119.044 119.044 122.212 -3.168 RESID 150 (V): HA 4.801 4.801 4.711 0.090 RESID 150 (V): CA 56.455 56.455 59.826 -3.371 RESID 150 (V): CB 40.223 40.223 34.937 5.286 RESID 150 (V): H 7.992 7.992 8.704 -0.712 RESID 151 (T): N 119.651 119.651 116.705 2.946 RESID 151 (T): HA 4.788 4.788 4.994 -0.206 RESID 151 (T): CA 53.063 53.063 61.139 -8.076 RESID 151 (T): CB 33.355 33.355 70.535 -37.180 RESID 151 (T): H 9.504 9.504 8.046 1.458 RESID 152 (Y): N 126.372 126.372 125.811 0.561 RESID 152 (Y): HA 4.642 4.642 4.610 0.032 RESID 152 (Y): CA 56.466 56.466 58.915 -2.449 RESID 152 (Y): CB 42.925 42.925 39.804 3.121 RESID 152 (Y): H 8.301 8.301 8.492 -0.191 RESID 153 (R): N 130.425 130.425 121.176 9.249 RESID 153 (R): HA 4.244 4.244 4.685 -0.441 RESID 153 (R): CA 60.698 60.698 54.412 6.286 RESID 153 (R): CB 38.044 38.044 33.594 4.450 RESID 153 (R): H 9.554 9.554 8.353 1.201 RESID 154 (C): N 116.505 116.505 120.979 -4.474 RESID 154 (C): CA 42.932 42.932 58.598 -15.666 RESID 154 (C): H 8.374 8.374 8.585 -0.211 RESID 155 (N): N 116.745 116.745 122.924 -6.179 RESID 155 (N): HA 4.559 4.559 4.758 -0.199 RESID 155 (N): CA 57.875 57.875 52.401 5.474 RESID 155 (N): CB 64.014 64.014 39.510 24.505 RESID 155 (N): H 8.568 8.568 8.396 0.172 RESID 156 (P): HA 4.409 4.409 4.604 -0.195 RESID 156 (P): CA 59.214 59.214 63.262 -4.048 RESID 156 (P): CB 64.008 64.008 32.375 31.633 RESID 157 (G): N 115.269 115.269 110.613 4.656 RESID 157 (G): CA 56.889 56.889 44.385 12.504 RESID 157 (G): H 7.846 7.846 8.658 -0.812 RESID 158 (S): N 121.965 121.965 114.685 7.280 RESID 158 (S): HA 5.110 5.110 4.324 0.786 RESID 158 (S): CA 51.534 51.534 60.121 -8.587 RESID 158 (S): CB 24.477 24.477 63.331 -38.854 RESID 158 (S): H 8.203 8.203 8.291 -0.088 RESID 159 (G): N 117.475 117.475 114.378 3.097 RESID 159 (G): CA 61.271 61.271 45.008 16.263 RESID 159 (G): H 9.325 9.325 8.858 0.467 RESID 160 (G): N 127.470 127.470 106.678 20.792 RESID 160 (G): CA 55.234 55.234 44.806 10.428 RESID 160 (G): H 8.279 8.279 8.104 0.175 RESID 161 (R): N 126.446 126.446 119.525 6.921 RESID 161 (R): HA 4.833 4.833 4.524 0.309 RESID 161 (R): CA 59.953 59.953 55.004 4.949 RESID 161 (R): CB 42.214 42.214 32.079 10.135 RESID 161 (R): H 9.202 9.202 7.617 1.585 RESID 162 (K): N 118.446 118.446 123.565 -5.119 RESID 162 (K): HA 4.379 4.379 4.455 -0.076 RESID 162 (K): CA 61.152 61.152 56.636 4.516 RESID 162 (K): CB 39.464 39.464 32.772 6.692 RESID 162 (K): H 7.933 7.933 8.706 -0.773 RESID 163 (V): N 121.345 121.345 119.785 1.560 RESID 163 (V): HA 4.480 4.480 4.096 0.384 RESID 163 (V): CA 56.460 56.460 61.764 -5.304 RESID 163 (V): CB 63.736 63.736 32.645 31.091 RESID 163 (V): H 8.292 8.292 8.379 -0.087 RESID 164 (F): CA 47.422 47.422 56.860 -9.438 RESID 165 (E): N 126.364 126.364 123.939 2.425 RESID 165 (E): H 8.647 8.647 8.632 0.015 RESID 166 (L): N 114.568 114.568 127.063 -12.495 RESID 166 (L): HA 4.654 4.654 4.422 0.232 RESID 166 (L): CA 59.507 59.507 55.319 4.188 RESID 166 (L): CB 71.063 71.063 43.184 27.879 RESID 166 (L): H 7.941 7.941 8.750 -0.809 RESID 167 (V): N 118.927 118.927 123.889 -4.962 RESID 167 (V): HA 5.107 5.107 3.843 1.264 RESID 167 (V): CA 59.619 59.619 64.203 -4.584 RESID 167 (V): CB 33.215 33.215 31.952 1.263 RESID 167 (V): H 8.115 8.115 8.476 -0.361 RESID 168 (G): N 119.014 119.014 106.323 12.691 RESID 168 (G): CA 59.771 59.771 44.835 14.936 RESID 168 (G): H 8.838 8.838 8.134 0.704 RESID 169 (E): N 122.073 122.073 120.877 1.196 RESID 169 (E): HA 5.061 5.061 4.785 0.276 RESID 169 (E): CA 56.454 56.454 52.183 4.271 RESID 169 (E): CB 30.486 30.486 30.614 -0.128 RESID 169 (E): H 7.482 7.482 8.292 -0.810 RESID 170 (P): HA 4.167 4.167 4.487 -0.320 RESID 170 (P): CA 55.799 55.799 63.715 -7.916 RESID 170 (P): CB 39.827 39.827 32.160 7.668 RESID 171 (S): N 112.386 112.386 115.469 -3.083 RESID 171 (S): HA 4.628 4.628 5.384 -0.756 RESID 171 (S): CA 60.236 60.236 57.466 2.770 RESID 171 (S): CB 71.378 71.378 64.233 7.145 RESID 171 (S): H 7.505 7.505 7.777 -0.272 RESID 172 (I): N 122.317 122.317 117.881 4.436 RESID 172 (I): HA 4.349 4.349 5.047 -0.698 RESID 172 (I): CA 55.595 55.595 59.628 -4.033 RESID 172 (I): CB 31.046 31.046 41.873 -10.827 RESID 172 (I): H 8.193 8.193 8.531 -0.338 RESID 173 (Y): N 120.625 120.625 117.236 3.389 RESID 173 (Y): HA 3.650 3.650 5.595 -1.945 RESID 173 (Y): CA 61.902 61.902 55.013 6.889 RESID 173 (Y): CB 70.020 70.020 40.010 30.010 RESID 173 (Y): H 8.095 8.095 8.007 0.088 RESID 174 (C): HA 4.533 4.533 4.461 0.072 RESID 174 (C): CA 62.548 62.548 59.440 3.108 RESID 174 (C): CB 32.752 32.752 24.382 8.370 RESID 175 (T): N 114.669 114.669 113.427 1.242 RESID 175 (T): HA 4.223 4.223 4.256 -0.033 RESID 175 (T): CA 58.983 58.983 60.725 -1.742 RESID 175 (T): CB 41.193 41.193 69.420 -28.227 RESID 175 (T): H 7.777 7.777 7.774 0.003 RESID 176 (S): N 123.284 123.284 117.785 5.499 RESID 176 (S): HA 5.400 5.400 4.272 1.128 RESID 176 (S): CA 53.750 53.750 60.119 -6.369 RESID 176 (S): CB 41.230 41.230 63.747 -22.517 RESID 176 (S): H 8.627 8.627 8.209 0.418 RESID 177 (N): N 126.182 126.182 123.563 2.619 RESID 177 (N): HA 5.188 5.188 4.792 0.396 RESID 177 (N): CA 52.124 52.124 53.882 -1.758 RESID 177 (N): CB 44.956 44.956 40.120 4.837 RESID 177 (N): H 9.319 9.319 8.607 0.712 RESID 178 (D): N 127.283 127.283 120.651 6.632 RESID 178 (D): HA 3.389 3.389 4.470 -1.081 RESID 178 (D): CA 57.272 57.272 55.937 1.335 RESID 178 (D): CB 30.650 30.650 40.154 -9.504 RESID 178 (D): H 8.514 8.514 8.352 0.162 RESID 179 (D): N 127.152 127.152 119.438 7.714 RESID 179 (D): HA 3.845 3.845 4.492 -0.647 RESID 179 (D): CA 60.860 60.860 55.979 4.881 RESID 179 (D): CB 40.141 40.141 41.451 -1.310 RESID 179 (D): H 8.021 8.021 8.408 -0.387 RESID 180 (Q): HA 4.973 4.973 4.441 0.532 RESID 180 (Q): CA 62.319 62.319 54.923 7.396 RESID 180 (Q): CB 32.671 32.671 31.626 1.045 RESID 181 (V): N 115.047 115.047 117.036 -1.989 RESID 181 (V): HA 4.488 4.488 4.598 -0.110 RESID 181 (V): CA 57.844 57.844 59.864 -2.019 RESID 181 (V): CB 48.058 48.058 33.457 14.601 RESID 181 (V): H 7.774 7.774 8.429 -0.655 RESID 182 (G): N 107.067 107.067 113.776 -6.709 RESID 182 (G): CA 43.868 43.868 44.572 -0.704 RESID 182 (G): H 8.198 8.198 8.582 -0.384 RESID 183 (I): N 117.481 117.481 113.055 4.426 RESID 183 (I): HA 4.136 4.136 4.604 -0.468 RESID 183 (I): CA 54.404 54.404 58.364 -3.960 RESID 183 (I): CB 40.810 40.810 40.646 0.164 RESID 183 (I): H 7.996 7.996 7.264 0.732 RESID 184 (W): HA 3.050 3.050 5.286 -2.236 RESID 184 (W): CA 60.560 60.560 56.645 3.915 RESID 184 (W): CB 28.607 28.607 32.266 -3.659 RESID 185 (S): HA 4.185 4.185 4.160 0.025 RESID 185 (S): CA 62.568 62.568 59.874 2.693 RESID 185 (S): CB 32.022 32.022 63.622 -31.600 RESID 186 (G): N 116.001 116.001 107.876 8.125 RESID 186 (G): CA 61.916 61.916 44.103 17.813 RESID 186 (G): H 7.981 7.981 7.716 0.265 RESID 187 (P): HA 4.606 4.606 4.375 0.231 RESID 187 (P): CA 58.514 58.514 62.757 -4.243 RESID 187 (P): CB 41.515 41.515 32.501 9.014 RESID 188 (A): N 121.347 121.347 124.557 -3.210 RESID 188 (A): HA 4.042 4.042 3.907 0.135 RESID 188 (A): CA 63.212 63.212 51.390 11.822 RESID 188 (A): CB 68.710 68.710 17.738 50.972 RESID 188 (A): H 8.048 8.048 8.020 0.028 RESID 189 (P): HA 4.013 4.013 4.336 -0.323 RESID 189 (P): CA 55.113 55.113 63.006 -7.893 RESID 189 (P): CB 36.089 36.089 32.579 3.510 RESID 190 (Q): N 102.706 102.706 118.809 -16.103 RESID 190 (Q): CA 46.249 46.249 53.845 -7.596 RESID 190 (Q): H 7.051 7.051 7.955 -0.904 RESID 191 (C): N 118.446 118.446 121.908 -3.462 RESID 191 (C): HA 4.849 4.849 4.766 0.083 RESID 191 (C): CA 52.399 52.399 58.284 -5.885 RESID 191 (C): CB 43.613 43.613 24.585 19.028 RESID 191 (C): H 8.738 8.738 8.729 0.009 N HA C CA CB H RESID 115 (T): ----- -0.065 ----- -6.699 ----- ----- RESID 116 (E): 7.981 0.296 ----- -5.275 -8.986 0.538 RESID 117 (T): 10.569 0.295 ----- -5.817 -34.572 0.374 RESID 118 (P): ----- 0.365 ----- -4.685 33.246 ----- RESID 119 (I): 0.271 0.029 ----- 1.799 1.298 0.092 RESID 120 (C): -9.644 -0.927 ----- -3.719 3.925 -0.545 RESID 121 (D): -1.984 -0.404 ----- -0.098 -5.738 -0.481 RESID 123 (I): ----- 0.256 ----- 1.431 -4.564 ----- RESID 124 (P): ----- 0.584 ----- -11.975 ----- ----- RESID 125 (C): ----- 0.159 ----- 2.368 4.778 ----- RESID 126 (G): 18.816 ----- ----- 20.016 ----- 0.105 RESID 127 (L): -2.043 -0.593 ----- 2.269 -5.270 0.478 RESID 128 (P): ----- ----- ----- -14.013 ----- ----- RESID 129 (P): ----- 0.588 ----- -8.460 -1.217 ----- RESID 130 (T): 5.358 0.389 ----- -3.893 -34.471 0.593 RESID 131 (I): ----- 0.767 ----- ----- ----- 0.732 RESID 132 (T): 6.549 0.010 ----- -2.645 -37.809 0.102 RESID 133 (N): 11.285 -0.721 ----- 9.855 -1.145 -0.594 RESID 134 (G): 15.338 ----- ----- 11.168 ----- 1.667 RESID 135 (D): ----- ----- ----- -8.726 ----- ----- RESID 136 (F): -2.669 0.487 ----- 3.465 -0.568 0.303 RESID 137 (I): -3.971 0.697 ----- -6.691 -8.466 -1.076 RESID 138 (S): 6.726 -0.559 ----- 0.650 -25.070 0.216 RESID 139 (T): 1.578 ----- ----- -18.909 ----- 0.304 RESID 140 (N): -3.051 -0.574 ----- 7.814 24.510 0.550 RESID 141 (R): -3.231 1.026 ----- -1.576 1.061 -0.538 RESID 142 (E): 0.367 0.888 ----- 2.879 11.153 0.071 RESID 143 (N): -2.972 0.519 ----- 1.321 -2.194 -0.759 RESID 144 (F): -5.233 1.200 ----- -4.378 4.349 -0.087 RESID 145 (H): 2.275 ----- ----- ----- 33.060 1.335 RESID 146 (Y): -6.115 1.186 ----- -7.387 3.016 0.172 RESID 147 (G): 5.302 ----- ----- 18.550 ----- 0.366 RESID 148 (S): 7.438 -0.489 ----- -1.406 -32.194 0.430 RESID 149 (V): -10.394 ----- ----- -16.436 ----- 0.592 RESID 150 (V): -3.168 0.090 ----- -3.371 5.286 -0.712 RESID 151 (T): 2.946 -0.206 ----- -8.076 -37.180 1.458 RESID 152 (Y): 0.561 0.032 ----- -2.449 3.121 -0.191 RESID 153 (R): 9.249 -0.441 ----- 6.286 4.450 1.201 RESID 154 (C): -4.474 ----- ----- -15.666 ----- -0.211 RESID 155 (N): -6.179 -0.199 ----- 5.474 24.505 0.172 RESID 156 (P): ----- -0.195 ----- -4.048 31.633 ----- RESID 157 (G): 4.656 ----- ----- 12.504 ----- -0.812 RESID 158 (S): 7.280 0.786 ----- -8.587 -38.854 -0.088 RESID 159 (G): 3.097 ----- ----- 16.263 ----- 0.467 RESID 160 (G): 20.792 ----- ----- 10.428 ----- 0.175 RESID 161 (R): 6.921 0.309 ----- 4.949 10.135 1.585 RESID 162 (K): -5.119 -0.076 ----- 4.516 6.692 -0.773 RESID 163 (V): 1.560 0.384 ----- -5.304 31.091 -0.087 RESID 164 (F): ----- ----- ----- -9.438 ----- ----- RESID 165 (E): 2.425 ----- ----- ----- ----- 0.015 RESID 166 (L): -12.495 0.232 ----- 4.188 27.879 -0.809 RESID 167 (V): -4.962 1.264 ----- -4.584 1.263 -0.361 RESID 168 (G): 12.691 ----- ----- 14.936 ----- 0.704 RESID 169 (E): 1.196 0.276 ----- 4.271 -0.128 -0.810 RESID 170 (P): ----- -0.320 ----- -7.916 7.668 ----- RESID 171 (S): -3.083 -0.756 ----- 2.770 7.145 -0.272 RESID 172 (I): 4.436 -0.698 ----- -4.033 -10.827 -0.338 RESID 173 (Y): 3.389 -1.945 ----- 6.889 30.010 0.088 RESID 174 (C): ----- 0.072 ----- 3.108 8.370 ----- RESID 175 (T): 1.242 -0.033 ----- -1.742 -28.227 0.003 RESID 176 (S): 5.499 1.128 ----- -6.369 -22.517 0.418 RESID 177 (N): 2.619 0.396 ----- -1.758 4.837 0.712 RESID 178 (D): 6.632 -1.081 ----- 1.335 -9.504 0.162 RESID 179 (D): 7.714 -0.647 ----- 4.881 -1.310 -0.387 RESID 180 (Q): ----- 0.532 ----- 7.396 1.045 ----- RESID 181 (V): -1.989 -0.110 ----- -2.019 14.601 -0.655 RESID 182 (G): -6.709 ----- ----- -0.704 ----- -0.384 RESID 183 (I): 4.426 -0.468 ----- -3.960 0.164 0.732 RESID 184 (W): ----- -2.236 ----- 3.915 -3.659 ----- RESID 185 (S): ----- 0.025 ----- 2.693 -31.600 ----- RESID 186 (G): 8.125 ----- ----- 17.813 ----- 0.265 RESID 187 (P): ----- 0.231 ----- -4.243 9.014 ----- RESID 188 (A): -3.210 0.135 ----- 11.822 50.972 0.028 RESID 189 (P): ----- -0.323 ----- -7.893 3.510 ----- RESID 190 (Q): -16.103 ----- ----- -7.596 ----- -0.904 RESID 191 (C): -3.462 0.083 ----- -5.885 19.028 0.009 DATA CS_STAT_INFO N RMS: 7.346 ppm Count: 58 Average Difference: -1.639 +/- 7.223 ppm DATA CS_STAT_INFO HA RMS: 0.667 ppm Count: 61 Average Difference: -0.029 +/- 0.671 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: 8.132 ppm Count: 74 Average Difference: 0.313 +/- 8.182 ppm DATA CS_STAT_INFO CB RMS: 19.886 ppm Count: 57 Average Difference: -0.257 +/- 20.061 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 59 Average Difference: -0.090 +/- 0.630 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.474 -0.194 RESID 114 (D): CA 52.380 52.380 56.620 -4.240 RESID 114 (D): CB 19.100 19.100 41.384 -22.284 RESID 115 (T): HA 4.133 4.133 4.150 -0.017 RESID 115 (T): CA 57.124 57.124 65.336 -8.212 RESID 116 (E): N 125.215 125.215 115.545 9.670 RESID 116 (E): HA 4.324 4.324 4.183 0.141 RESID 116 (E): CA 52.161 52.161 57.036 -4.875 RESID 116 (E): CB 19.413 19.413 28.902 -9.489 RESID 116 (E): H 8.173 8.173 8.744 -0.571 RESID 117 (T): N 121.346 121.346 109.693 11.653 RESID 117 (T): HA 4.307 4.307 4.013 0.294 RESID 117 (T): CA 55.836 55.836 62.794 -6.957 RESID 117 (T): CB 34.041 34.041 68.390 -34.349 RESID 117 (T): H 8.239 8.239 7.823 0.416 RESID 118 (P): HA 4.714 4.714 4.527 0.187 RESID 118 (P): CA 57.765 57.765 62.449 -4.684 RESID 118 (P): CB 65.416 65.416 32.689 32.727 RESID 119 (I): N 122.073 122.073 120.506 1.567 RESID 119 (I): HA 4.088 4.088 4.240 -0.152 RESID 119 (I): CA 60.668 60.668 60.299 0.369 RESID 119 (I): CB 40.844 40.844 40.156 0.688 RESID 119 (I): H 8.237 8.237 8.216 0.021 RESID 120 (C): N 118.202 118.202 127.298 -9.096 RESID 120 (C): HA 4.191 4.191 4.833 -0.642 RESID 120 (C): CA 55.794 55.794 59.313 -3.519 RESID 120 (C): CB 30.674 30.674 26.437 4.237 RESID 120 (C): H 8.388 8.388 8.698 -0.310 RESID 121 (D): N 122.076 122.076 123.444 -1.368 RESID 121 (D): HA 4.689 4.689 5.148 -0.459 RESID 121 (D): CA 52.346 52.346 52.399 -0.053 RESID 121 (D): CB 38.108 38.108 43.994 -5.886 RESID 121 (D): H 8.567 8.567 9.170 -0.603 RESID 123 (I): HA 4.448 4.448 4.004 0.444 RESID 123 (I): CA 61.859 61.859 60.422 1.437 RESID 123 (I): CB 32.667 32.667 37.120 -4.453 RESID 124 (P): HA 4.657 4.657 4.025 0.632 RESID 124 (P): CA 53.080 53.080 64.865 -11.784 RESID 125 (C): HA 4.245 4.245 4.070 0.175 RESID 125 (C): CA 61.934 61.934 59.716 2.218 RESID 125 (C): CB 31.233 31.233 25.523 5.710 RESID 126 (G): N 125.589 125.589 107.571 18.018 RESID 126 (G): CA 64.666 64.666 45.601 19.065 RESID 126 (G): H 8.097 8.097 8.377 -0.280 RESID 127 (L): N 119.407 119.407 119.375 0.032 RESID 127 (L): HA 3.929 3.929 4.441 -0.512 RESID 127 (L): CA 55.727 55.727 55.009 0.718 RESID 127 (L): CB 36.669 36.669 42.422 -5.753 RESID 127 (L): H 8.847 8.847 7.873 0.974 RESID 128 (P): CA 46.894 46.894 60.773 -13.879 RESID 129 (P): HA 4.951 4.951 4.396 0.555 RESID 129 (P): CA 54.412 54.412 62.727 -8.315 RESID 129 (P): CB 30.569 30.569 32.285 -1.716 RESID 130 (T): N 122.882 122.882 115.984 6.898 RESID 130 (T): HA 4.570 4.570 4.364 0.206 RESID 130 (T): CA 59.239 59.239 62.331 -3.092 RESID 130 (T): CB 34.719 34.719 69.650 -34.931 RESID 130 (T): H 8.832 8.832 8.056 0.776 RESID 131 (I): HA 4.568 4.568 4.194 0.374 RESID 131 (I): H 8.942 8.942 8.189 0.753 RESID 132 (T): N 126.918 126.918 121.481 5.437 RESID 132 (T): HA 4.089 4.089 4.147 -0.058 RESID 132 (T): CA 62.464 62.464 65.082 -2.618 RESID 132 (T): CB 31.316 31.316 69.041 -37.725 RESID 132 (T): H 8.677 8.677 8.643 0.034 RESID 133 (N): N 126.685 126.685 117.036 9.649 RESID 133 (N): HA 4.058 4.058 4.857 -0.799 RESID 133 (N): CA 62.603 62.603 53.788 8.815 RESID 133 (N): CB 38.834 38.834 40.013 -1.179 RESID 133 (N): H 7.789 7.789 8.519 -0.730 RESID 134 (G): N 123.283 123.283 107.309 15.974 RESID 134 (G): CA 55.828 55.828 44.672 11.156 RESID 134 (G): H 9.291 9.291 7.568 1.723 RESID 135 (D): CA 44.886 44.886 54.276 -9.390 RESID 136 (F): N 109.960 109.960 114.209 -4.249 RESID 136 (F): HA 4.864 4.864 5.103 -0.239 RESID 136 (F): CA 60.603 60.603 55.656 4.947 RESID 136 (F): CB 38.328 38.328 40.595 -2.267 RESID 136 (F): H 8.019 8.019 7.536 0.483 RESID 137 (I): N 117.701 117.701 121.543 -3.842 RESID 137 (I): HA 4.524 4.524 3.781 0.743 RESID 137 (I): CA 55.782 55.782 64.213 -8.431 RESID 137 (I): CB 29.930 29.930 37.799 -7.869 RESID 137 (I): H 7.723 7.723 8.814 -1.091 RESID 138 (S): N 120.366 120.366 113.858 6.508 RESID 138 (S): HA 3.838 3.838 4.451 -0.613 RESID 138 (S): CA 59.292 59.292 58.985 0.307 RESID 138 (S): CB 39.432 39.432 64.676 -25.244 RESID 138 (S): H 8.288 8.288 8.185 0.103 RESID 139 (T): N 117.482 117.482 113.902 3.580 RESID 139 (T): CA 44.394 44.394 64.141 -19.747 RESID 139 (T): H 8.645 8.645 8.366 0.279 RESID 140 (N): N 117.508 117.508 120.274 -2.766 RESID 140 (N): HA 4.340 4.340 4.754 -0.414 RESID 140 (N): CA 60.556 60.556 52.176 8.380 RESID 140 (N): CB 64.053 64.053 39.365 24.688 RESID 140 (N): H 8.311 8.311 8.088 0.223 RESID 141 (R): N 119.664 119.664 125.772 -6.108 RESID 141 (R): HA 5.788 5.788 3.834 1.954 RESID 141 (R): CA 54.325 54.325 57.021 -2.696 RESID 141 (R): CB 32.721 32.721 30.582 2.139 RESID 141 (R): H 8.085 8.085 8.525 -0.440 RESID 142 (E): N 119.014 119.014 119.753 -0.739 RESID 142 (E): HA 4.797 4.797 4.167 0.630 RESID 142 (E): CA 59.257 59.257 57.495 1.762 RESID 142 (E): CB 40.878 40.878 28.710 12.168 RESID 142 (E): H 9.033 9.033 9.299 -0.266 RESID 143 (N): N 117.963 117.963 121.157 -3.194 RESID 143 (N): HA 5.178 5.178 4.900 0.278 RESID 143 (N): CA 53.755 53.755 53.706 0.049 RESID 143 (N): CB 36.757 36.757 40.019 -3.262 RESID 143 (N): H 7.736 7.736 8.405 -0.669 RESID 144 (F): N 118.461 118.461 121.288 -2.827 RESID 144 (F): HA 5.370 5.370 4.586 0.784 RESID 144 (F): CA 56.974 56.974 59.396 -2.422 RESID 144 (F): CB 43.613 43.613 39.533 4.080 RESID 144 (F): H 8.377 8.377 8.889 -0.512 RESID 145 (H): N 113.596 113.596 113.913 -0.317 RESID 145 (H): CB 65.989 65.989 33.474 32.516 RESID 145 (H): H 8.953 8.953 7.553 1.400 RESID 146 (Y): N 115.780 115.780 121.616 -5.836 RESID 146 (Y): HA 5.305 5.305 3.939 1.366 RESID 146 (Y): CA 53.135 53.135 60.335 -7.200 RESID 146 (Y): CB 41.928 41.928 38.855 3.073 RESID 146 (Y): H 8.633 8.633 8.158 0.475 RESID 147 (G): N 119.412 119.412 114.992 4.420 RESID 147 (G): CA 62.923 62.923 44.444 18.479 RESID 147 (G): H 8.421 8.421 7.902 0.519 RESID 148 (S): N 124.116 124.116 117.790 6.326 RESID 148 (S): HA 4.031 4.031 4.462 -0.431 RESID 148 (S): CA 57.857 57.857 58.875 -1.018 RESID 148 (S): CB 31.971 31.971 64.295 -32.324 RESID 148 (S): H 8.009 8.009 7.481 0.528 RESID 149 (V): N 114.335 114.335 122.817 -8.482 RESID 149 (V): CA 43.615 43.615 59.848 -16.233 RESID 149 (V): H 8.809 8.809 8.204 0.605 RESID 150 (V): N 119.044 119.044 123.256 -4.212 RESID 150 (V): HA 4.801 4.801 4.530 0.271 RESID 150 (V): CA 56.455 56.455 59.009 -2.554 RESID 150 (V): CB 40.223 40.223 33.309 6.914 RESID 150 (V): H 7.992 7.992 9.056 -1.064 RESID 151 (T): N 119.651 119.651 123.186 -3.535 RESID 151 (T): HA 4.788 4.788 4.970 -0.182 RESID 151 (T): CA 53.063 53.063 61.912 -8.849 RESID 151 (T): CB 33.355 33.355 70.257 -36.902 RESID 151 (T): H 9.504 9.504 8.466 1.038 RESID 152 (Y): N 126.372 126.372 126.670 -0.298 RESID 152 (Y): HA 4.642 4.642 4.858 -0.216 RESID 152 (Y): CA 56.466 56.466 57.547 -1.081 RESID 152 (Y): CB 42.925 42.925 40.938 1.987 RESID 152 (Y): H 8.301 8.301 9.221 -0.920 RESID 153 (R): N 130.425 130.425 121.971 8.454 RESID 153 (R): HA 4.244 4.244 4.769 -0.525 RESID 153 (R): CA 60.698 60.698 54.612 6.086 RESID 153 (R): CB 38.044 38.044 34.246 3.797 RESID 153 (R): H 9.554 9.554 8.284 1.270 RESID 154 (C): N 116.505 116.505 119.630 -3.125 RESID 154 (C): CA 42.932 42.932 57.970 -15.038 RESID 154 (C): H 8.374 8.374 8.756 -0.382 RESID 155 (N): N 116.745 116.745 120.689 -3.944 RESID 155 (N): HA 4.559 4.559 4.740 -0.181 RESID 155 (N): CA 57.875 57.875 52.146 5.729 RESID 155 (N): CB 64.014 64.014 38.631 25.383 RESID 155 (N): H 8.568 8.568 8.539 0.029 RESID 156 (P): HA 4.409 4.409 4.487 -0.078 RESID 156 (P): CA 59.214 59.214 62.616 -3.402 RESID 156 (P): CB 64.008 64.008 32.441 31.567 RESID 157 (G): N 115.269 115.269 110.194 5.075 RESID 157 (G): CA 56.889 56.889 43.968 12.921 RESID 157 (G): H 7.846 7.846 8.203 -0.357 RESID 158 (S): N 121.965 121.965 115.037 6.928 RESID 158 (S): HA 5.110 5.110 4.304 0.806 RESID 158 (S): CA 51.534 51.534 59.445 -7.911 RESID 158 (S): CB 24.477 24.477 63.203 -38.726 RESID 158 (S): H 8.203 8.203 8.511 -0.308 RESID 159 (G): N 117.475 117.475 107.849 9.626 RESID 159 (G): CA 61.271 61.271 44.165 17.106 RESID 159 (G): H 9.325 9.325 7.557 1.768 RESID 160 (G): N 127.470 127.470 105.664 21.806 RESID 160 (G): CA 55.234 55.234 44.876 10.358 RESID 160 (G): H 8.279 8.279 8.182 0.097 RESID 161 (R): N 126.446 126.446 121.033 5.413 RESID 161 (R): HA 4.833 4.833 4.236 0.597 RESID 161 (R): CA 59.953 59.953 56.119 3.834 RESID 161 (R): CB 42.214 42.214 30.739 11.475 RESID 161 (R): H 9.202 9.202 7.600 1.602 RESID 162 (K): N 118.446 118.446 126.248 -7.802 RESID 162 (K): HA 4.379 4.379 4.118 0.261 RESID 162 (K): CA 61.152 61.152 56.339 4.813 RESID 162 (K): CB 39.464 39.464 33.027 6.437 RESID 162 (K): H 7.933 7.933 8.614 -0.681 RESID 163 (V): N 121.345 121.345 123.511 -2.166 RESID 163 (V): HA 4.480 4.480 3.884 0.596 RESID 163 (V): CA 56.460 56.460 64.390 -7.930 RESID 163 (V): CB 63.736 63.736 32.028 31.708 RESID 163 (V): H 8.292 8.292 7.963 0.329 RESID 164 (F): CA 47.422 47.422 55.066 -7.644 RESID 165 (E): N 126.364 126.364 121.019 5.345 RESID 165 (E): H 8.647 8.647 8.766 -0.119 RESID 166 (L): N 114.568 114.568 121.732 -7.164 RESID 166 (L): HA 4.654 4.654 4.825 -0.171 RESID 166 (L): CA 59.507 59.507 53.260 6.247 RESID 166 (L): CB 71.063 71.063 44.904 26.159 RESID 166 (L): H 7.941 7.941 8.343 -0.402 RESID 167 (V): N 118.927 118.927 120.497 -1.570 RESID 167 (V): HA 5.107 5.107 3.830 1.277 RESID 167 (V): CA 59.619 59.619 64.659 -5.040 RESID 167 (V): CB 33.215 33.215 32.255 0.960 RESID 167 (V): H 8.115 8.115 8.395 -0.280 RESID 168 (G): N 119.014 119.014 106.167 12.847 RESID 168 (G): CA 59.771 59.771 44.883 14.889 RESID 168 (G): H 8.838 8.838 8.431 0.407 RESID 169 (E): N 122.073 122.073 120.680 1.393 RESID 169 (E): HA 5.061 5.061 4.834 0.227 RESID 169 (E): CA 56.454 56.454 53.020 3.434 RESID 169 (E): CB 30.486 30.486 29.713 0.773 RESID 169 (E): H 7.482 7.482 8.294 -0.812 RESID 170 (P): HA 4.167 4.167 4.415 -0.248 RESID 170 (P): CA 55.799 55.799 63.796 -7.997 RESID 170 (P): CB 39.827 39.827 32.170 7.657 RESID 171 (S): N 112.386 112.386 114.435 -2.049 RESID 171 (S): HA 4.628 4.628 5.249 -0.621 RESID 171 (S): CA 60.236 60.236 58.388 1.848 RESID 171 (S): CB 71.378 71.378 64.655 6.723 RESID 171 (S): H 7.505 7.505 7.927 -0.422 RESID 172 (I): N 122.317 122.317 120.262 2.055 RESID 172 (I): HA 4.349 4.349 5.021 -0.672 RESID 172 (I): CA 55.595 55.595 59.097 -3.502 RESID 172 (I): CB 31.046 31.046 41.907 -10.861 RESID 172 (I): H 8.193 8.193 9.028 -0.835 RESID 173 (Y): N 120.625 120.625 118.605 2.020 RESID 173 (Y): HA 3.650 3.650 5.654 -2.004 RESID 173 (Y): CA 61.902 61.902 55.215 6.686 RESID 173 (Y): CB 70.020 70.020 40.238 29.782 RESID 173 (Y): H 8.095 8.095 8.176 -0.081 RESID 174 (C): HA 4.533 4.533 3.990 0.543 RESID 174 (C): CA 62.548 62.548 59.450 3.098 RESID 174 (C): CB 32.752 32.752 25.310 7.442 RESID 175 (T): N 114.669 114.669 122.884 -8.215 RESID 175 (T): HA 4.223 4.223 4.682 -0.459 RESID 175 (T): CA 58.983 58.983 61.762 -2.779 RESID 175 (T): CB 41.193 41.193 69.115 -27.922 RESID 175 (T): H 7.777 7.777 8.108 -0.331 RESID 176 (S): N 123.284 123.284 120.977 2.307 RESID 176 (S): HA 5.400 5.400 4.476 0.924 RESID 176 (S): CA 53.750 53.750 60.217 -6.467 RESID 176 (S): CB 41.230 41.230 63.091 -21.861 RESID 176 (S): H 8.627 8.627 8.714 -0.087 RESID 177 (N): N 126.182 126.182 117.535 8.647 RESID 177 (N): HA 5.188 5.188 4.491 0.697 RESID 177 (N): CA 52.124 52.124 55.377 -3.253 RESID 177 (N): CB 44.956 44.956 37.897 7.059 RESID 177 (N): H 9.319 9.319 8.564 0.755 RESID 178 (D): N 127.283 127.283 120.321 6.962 RESID 178 (D): HA 3.389 3.389 4.638 -1.249 RESID 178 (D): CA 57.272 57.272 55.232 2.040 RESID 178 (D): CB 30.650 30.650 41.755 -11.105 RESID 178 (D): H 8.514 8.514 7.740 0.774 RESID 179 (D): N 127.152 127.152 119.422 7.730 RESID 179 (D): HA 3.845 3.845 4.483 -0.638 RESID 179 (D): CA 60.860 60.860 56.134 4.726 RESID 179 (D): CB 40.141 40.141 41.612 -1.471 RESID 179 (D): H 8.021 8.021 8.519 -0.498 RESID 180 (Q): HA 4.973 4.973 4.463 0.510 RESID 180 (Q): CA 62.319 62.319 54.758 7.561 RESID 180 (Q): CB 32.671 32.671 32.318 0.353 RESID 181 (V): N 115.047 115.047 118.280 -3.233 RESID 181 (V): HA 4.488 4.488 4.779 -0.291 RESID 181 (V): CA 57.844 57.844 60.785 -2.941 RESID 181 (V): CB 48.058 48.058 32.914 15.144 RESID 181 (V): H 7.774 7.774 8.296 -0.522 RESID 182 (G): N 107.067 107.067 112.726 -5.659 RESID 182 (G): CA 43.868 43.868 45.344 -1.476 RESID 182 (G): H 8.198 8.198 8.434 -0.236 RESID 183 (I): N 117.481 117.481 112.559 4.922 RESID 183 (I): HA 4.136 4.136 4.683 -0.547 RESID 183 (I): CA 54.404 54.404 58.656 -4.252 RESID 183 (I): CB 40.810 40.810 41.101 -0.291 RESID 183 (I): H 7.996 7.996 7.491 0.505 RESID 184 (W): HA 3.050 3.050 5.181 -2.131 RESID 184 (W): CA 60.560 60.560 57.287 3.273 RESID 184 (W): CB 28.607 28.607 31.680 -3.073 RESID 185 (S): HA 4.185 4.185 4.102 0.083 RESID 185 (S): CA 62.568 62.568 60.021 2.547 RESID 185 (S): CB 32.022 32.022 63.090 -31.068 RESID 186 (G): N 116.001 116.001 107.467 8.534 RESID 186 (G): CA 61.916 61.916 43.494 18.422 RESID 186 (G): H 7.981 7.981 7.653 0.328 RESID 187 (P): HA 4.606 4.606 4.331 0.275 RESID 187 (P): CA 58.514 58.514 62.665 -4.151 RESID 187 (P): CB 41.515 41.515 32.570 8.945 RESID 188 (A): N 121.347 121.347 124.391 -3.044 RESID 188 (A): HA 4.042 4.042 3.624 0.418 RESID 188 (A): CA 63.212 63.212 51.222 11.990 RESID 188 (A): CB 68.710 68.710 17.694 51.017 RESID 188 (A): H 8.048 8.048 8.106 -0.058 RESID 189 (P): HA 4.013 4.013 4.325 -0.312 RESID 189 (P): CA 55.113 55.113 62.874 -7.761 RESID 189 (P): CB 36.089 36.089 32.234 3.855 RESID 190 (Q): N 102.706 102.706 117.460 -14.754 RESID 190 (Q): CA 46.249 46.249 53.757 -7.508 RESID 190 (Q): H 7.051 7.051 7.977 -0.926 RESID 191 (C): N 118.446 118.446 124.226 -5.780 RESID 191 (C): HA 4.849 4.849 4.943 -0.094 RESID 191 (C): CA 52.399 52.399 59.364 -6.965 RESID 191 (C): CB 43.613 43.613 24.533 19.080 RESID 191 (C): H 8.738 8.738 8.674 0.064 N HA C CA CB H RESID 115 (T): ----- -0.017 ----- -8.212 ----- ----- RESID 116 (E): 9.670 0.141 ----- -4.875 -9.489 -0.571 RESID 117 (T): 11.653 0.294 ----- -6.957 -34.349 0.416 RESID 118 (P): ----- 0.187 ----- -4.684 32.727 ----- RESID 119 (I): 1.567 -0.152 ----- 0.369 0.688 0.021 RESID 120 (C): -9.096 -0.642 ----- -3.519 4.237 -0.310 RESID 121 (D): -1.368 -0.459 ----- -0.053 -5.886 -0.603 RESID 123 (I): ----- 0.444 ----- 1.437 -4.453 ----- RESID 124 (P): ----- 0.632 ----- -11.784 ----- ----- RESID 125 (C): ----- 0.175 ----- 2.218 5.710 ----- RESID 126 (G): 18.018 ----- ----- 19.065 ----- -0.280 RESID 127 (L): 0.032 -0.512 ----- 0.718 -5.753 0.974 RESID 128 (P): ----- ----- ----- -13.879 ----- ----- RESID 129 (P): ----- 0.555 ----- -8.315 -1.716 ----- RESID 130 (T): 6.898 0.206 ----- -3.092 -34.931 0.776 RESID 131 (I): ----- 0.374 ----- ----- ----- 0.753 RESID 132 (T): 5.437 -0.058 ----- -2.618 -37.725 0.034 RESID 133 (N): 9.649 -0.799 ----- 8.815 -1.179 -0.730 RESID 134 (G): 15.974 ----- ----- 11.156 ----- 1.723 RESID 135 (D): ----- ----- ----- -9.390 ----- ----- RESID 136 (F): -4.249 -0.239 ----- 4.947 -2.267 0.483 RESID 137 (I): -3.842 0.743 ----- -8.431 -7.869 -1.091 RESID 138 (S): 6.508 -0.613 ----- 0.307 -25.244 0.103 RESID 139 (T): 3.580 ----- ----- -19.747 ----- 0.279 RESID 140 (N): -2.766 -0.414 ----- 8.380 24.688 0.223 RESID 141 (R): -6.108 1.954 ----- -2.696 2.139 -0.440 RESID 142 (E): -0.739 0.630 ----- 1.762 12.168 -0.266 RESID 143 (N): -3.194 0.278 ----- 0.049 -3.262 -0.669 RESID 144 (F): -2.827 0.784 ----- -2.422 4.080 -0.512 RESID 145 (H): -0.317 ----- ----- ----- 32.516 1.400 RESID 146 (Y): -5.836 1.366 ----- -7.200 3.073 0.475 RESID 147 (G): 4.420 ----- ----- 18.479 ----- 0.519 RESID 148 (S): 6.326 -0.431 ----- -1.018 -32.324 0.528 RESID 149 (V): -8.482 ----- ----- -16.233 ----- 0.605 RESID 150 (V): -4.212 0.271 ----- -2.554 6.914 -1.064 RESID 151 (T): -3.535 -0.182 ----- -8.849 -36.902 1.038 RESID 152 (Y): -0.298 -0.216 ----- -1.081 1.987 -0.920 RESID 153 (R): 8.454 -0.525 ----- 6.086 3.797 1.270 RESID 154 (C): -3.125 ----- ----- -15.038 ----- -0.382 RESID 155 (N): -3.944 -0.181 ----- 5.729 25.383 0.029 RESID 156 (P): ----- -0.078 ----- -3.402 31.567 ----- RESID 157 (G): 5.075 ----- ----- 12.921 ----- -0.357 RESID 158 (S): 6.928 0.806 ----- -7.911 -38.726 -0.308 RESID 159 (G): 9.626 ----- ----- 17.106 ----- 1.768 RESID 160 (G): 21.806 ----- ----- 10.358 ----- 0.097 RESID 161 (R): 5.413 0.597 ----- 3.834 11.475 1.602 RESID 162 (K): -7.802 0.261 ----- 4.813 6.437 -0.681 RESID 163 (V): -2.166 0.596 ----- -7.930 31.708 0.329 RESID 164 (F): ----- ----- ----- -7.644 ----- ----- RESID 165 (E): 5.345 ----- ----- ----- ----- -0.119 RESID 166 (L): -7.164 -0.171 ----- 6.247 26.159 -0.402 RESID 167 (V): -1.570 1.277 ----- -5.040 0.960 -0.280 RESID 168 (G): 12.847 ----- ----- 14.889 ----- 0.407 RESID 169 (E): 1.393 0.227 ----- 3.434 0.773 -0.812 RESID 170 (P): ----- -0.248 ----- -7.997 7.657 ----- RESID 171 (S): -2.049 -0.621 ----- 1.848 6.723 -0.422 RESID 172 (I): 2.055 -0.672 ----- -3.502 -10.861 -0.835 RESID 173 (Y): 2.020 -2.004 ----- 6.686 29.782 -0.081 RESID 174 (C): ----- 0.543 ----- 3.098 7.442 ----- RESID 175 (T): -8.215 -0.459 ----- -2.779 -27.922 -0.331 RESID 176 (S): 2.307 0.924 ----- -6.467 -21.861 -0.087 RESID 177 (N): 8.647 0.697 ----- -3.253 7.059 0.755 RESID 178 (D): 6.962 -1.249 ----- 2.040 -11.105 0.774 RESID 179 (D): 7.730 -0.638 ----- 4.726 -1.471 -0.498 RESID 180 (Q): ----- 0.510 ----- 7.561 0.353 ----- RESID 181 (V): -3.233 -0.291 ----- -2.941 15.144 -0.522 RESID 182 (G): -5.659 ----- ----- -1.476 ----- -0.236 RESID 183 (I): 4.922 -0.547 ----- -4.252 -0.291 0.505 RESID 184 (W): ----- -2.131 ----- 3.273 -3.073 ----- RESID 185 (S): ----- 0.083 ----- 2.547 -31.068 ----- RESID 186 (G): 8.534 ----- ----- 18.422 ----- 0.328 RESID 187 (P): ----- 0.275 ----- -4.151 8.945 ----- RESID 188 (A): -3.044 0.418 ----- 11.990 51.017 -0.058 RESID 189 (P): ----- -0.312 ----- -7.761 3.855 ----- RESID 190 (Q): -14.754 ----- ----- -7.508 ----- -0.926 RESID 191 (C): -5.780 -0.094 ----- -6.965 19.080 0.064 DATA CS_STAT_INFO N RMS: 7.387 ppm Count: 58 Average Difference: -1.628 +/- 7.269 ppm DATA CS_STAT_INFO HA RMS: 0.694 ppm Count: 61 Average Difference: -0.032 +/- 0.699 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: 8.195 ppm Count: 74 Average Difference: 0.440 +/- 8.239 ppm DATA CS_STAT_INFO CB RMS: 19.879 ppm Count: 57 Average Difference: -0.250 +/- 20.054 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 59 Average Difference: -0.059 +/- 0.700 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.814 -0.534 RESID 114 (D): CA 52.380 52.380 54.779 -2.399 RESID 114 (D): CB 19.100 19.100 42.106 -23.006 RESID 115 (T): HA 4.133 4.133 4.473 -0.340 RESID 115 (T): CA 57.124 57.124 62.019 -4.895 RESID 116 (E): N 125.215 125.215 118.521 6.694 RESID 116 (E): HA 4.324 4.324 4.062 0.262 RESID 116 (E): CA 52.161 52.161 56.764 -4.603 RESID 116 (E): CB 19.413 19.413 28.307 -8.894 RESID 116 (E): H 8.173 8.173 8.425 -0.252 RESID 117 (T): N 121.346 121.346 113.335 8.011 RESID 117 (T): HA 4.307 4.307 3.926 0.381 RESID 117 (T): CA 55.836 55.836 62.663 -6.827 RESID 117 (T): CB 34.041 34.041 68.959 -34.918 RESID 117 (T): H 8.239 8.239 8.092 0.147 RESID 118 (P): HA 4.714 4.714 4.355 0.359 RESID 118 (P): CA 57.765 57.765 62.266 -4.501 RESID 118 (P): CB 65.416 65.416 32.636 32.780 RESID 119 (I): N 122.073 122.073 119.961 2.112 RESID 119 (I): HA 4.088 4.088 4.111 -0.023 RESID 119 (I): CA 60.668 60.668 59.641 1.027 RESID 119 (I): CB 40.844 40.844 40.770 0.075 RESID 119 (I): H 8.237 8.237 7.985 0.252 RESID 120 (C): N 118.202 118.202 127.080 -8.878 RESID 120 (C): HA 4.191 4.191 4.852 -0.661 RESID 120 (C): CA 55.794 55.794 59.268 -3.474 RESID 120 (C): CB 30.674 30.674 26.802 3.872 RESID 120 (C): H 8.388 8.388 8.648 -0.260 RESID 121 (D): N 122.076 122.076 123.313 -1.237 RESID 121 (D): HA 4.689 4.689 4.934 -0.245 RESID 121 (D): CA 52.346 52.346 52.678 -0.332 RESID 121 (D): CB 38.108 38.108 43.869 -5.761 RESID 121 (D): H 8.567 8.567 8.640 -0.073 RESID 123 (I): HA 4.448 4.448 3.984 0.464 RESID 123 (I): CA 61.859 61.859 61.214 0.645 RESID 123 (I): CB 32.667 32.667 36.636 -3.969 RESID 124 (P): HA 4.657 4.657 4.444 0.213 RESID 124 (P): CA 53.080 53.080 62.563 -9.483 RESID 125 (C): HA 4.245 4.245 4.511 -0.266 RESID 125 (C): CA 61.934 61.934 58.445 3.489 RESID 125 (C): CB 31.233 31.233 27.924 3.309 RESID 126 (G): N 125.589 125.589 107.326 18.263 RESID 126 (G): CA 64.666 64.666 44.739 19.927 RESID 126 (G): H 8.097 8.097 7.365 0.732 RESID 127 (L): N 119.407 119.407 121.791 -2.384 RESID 127 (L): HA 3.929 3.929 4.522 -0.593 RESID 127 (L): CA 55.727 55.727 53.414 2.313 RESID 127 (L): CB 36.669 36.669 42.140 -5.471 RESID 127 (L): H 8.847 8.847 8.231 0.616 RESID 128 (P): CA 46.894 46.894 60.984 -14.090 RESID 129 (P): HA 4.951 4.951 4.491 0.460 RESID 129 (P): CA 54.412 54.412 62.654 -8.242 RESID 129 (P): CB 30.569 30.569 32.987 -2.418 RESID 130 (T): N 122.882 122.882 113.902 8.980 RESID 130 (T): HA 4.570 4.570 4.633 -0.063 RESID 130 (T): CA 59.239 59.239 60.033 -0.794 RESID 130 (T): CB 34.719 34.719 70.513 -35.794 RESID 130 (T): H 8.832 8.832 8.113 0.719 RESID 131 (I): HA 4.568 4.568 4.108 0.460 RESID 131 (I): H 8.942 8.942 8.055 0.887 RESID 132 (T): N 126.918 126.918 122.476 4.442 RESID 132 (T): HA 4.089 4.089 4.078 0.011 RESID 132 (T): CA 62.464 62.464 65.322 -2.858 RESID 132 (T): CB 31.316 31.316 68.876 -37.560 RESID 132 (T): H 8.677 8.677 8.600 0.077 RESID 133 (N): N 126.685 126.685 117.056 9.629 RESID 133 (N): HA 4.058 4.058 4.810 -0.752 RESID 133 (N): CA 62.603 62.603 52.698 9.905 RESID 133 (N): CB 38.834 38.834 39.111 -0.277 RESID 133 (N): H 7.789 7.789 8.502 -0.713 RESID 134 (G): N 123.283 123.283 108.291 14.992 RESID 134 (G): CA 55.828 55.828 45.534 10.294 RESID 134 (G): H 9.291 9.291 7.415 1.876 RESID 135 (D): CA 44.886 44.886 53.922 -9.036 RESID 136 (F): N 109.960 109.960 113.766 -3.806 RESID 136 (F): HA 4.864 4.864 4.743 0.121 RESID 136 (F): CA 60.603 60.603 56.753 3.850 RESID 136 (F): CB 38.328 38.328 40.815 -2.487 RESID 136 (F): H 8.019 8.019 7.267 0.752 RESID 137 (I): N 117.701 117.701 120.942 -3.241 RESID 137 (I): HA 4.524 4.524 4.174 0.350 RESID 137 (I): CA 55.782 55.782 60.609 -4.827 RESID 137 (I): CB 29.930 29.930 38.470 -8.540 RESID 137 (I): H 7.723 7.723 8.483 -0.760 RESID 138 (S): N 120.366 120.366 116.032 4.334 RESID 138 (S): HA 3.838 3.838 4.371 -0.533 RESID 138 (S): CA 59.292 59.292 59.175 0.117 RESID 138 (S): CB 39.432 39.432 64.010 -24.578 RESID 138 (S): H 8.288 8.288 8.185 0.103 RESID 139 (T): N 117.482 117.482 119.021 -1.539 RESID 139 (T): CA 44.394 44.394 64.979 -20.585 RESID 139 (T): H 8.645 8.645 8.686 -0.041 RESID 140 (N): N 117.508 117.508 119.896 -2.388 RESID 140 (N): HA 4.340 4.340 4.939 -0.599 RESID 140 (N): CA 60.556 60.556 51.917 8.639 RESID 140 (N): CB 64.053 64.053 39.566 24.486 RESID 140 (N): H 8.311 8.311 7.828 0.483 RESID 141 (R): N 119.664 119.664 123.376 -3.712 RESID 141 (R): HA 5.788 5.788 4.357 1.431 RESID 141 (R): CA 54.325 54.325 58.498 -4.173 RESID 141 (R): CB 32.721 32.721 30.918 1.803 RESID 141 (R): H 8.085 8.085 8.863 -0.778 RESID 142 (E): N 119.014 119.014 117.434 1.580 RESID 142 (E): HA 4.797 4.797 4.434 0.363 RESID 142 (E): CA 59.257 59.257 55.315 3.942 RESID 142 (E): CB 40.878 40.878 31.382 9.496 RESID 142 (E): H 9.033 9.033 7.959 1.074 RESID 143 (N): N 117.963 117.963 120.616 -2.653 RESID 143 (N): HA 5.178 5.178 4.828 0.350 RESID 143 (N): CA 53.755 53.755 52.564 1.191 RESID 143 (N): CB 36.757 36.757 39.332 -2.575 RESID 143 (N): H 7.736 7.736 8.437 -0.701 RESID 144 (F): N 118.461 118.461 120.677 -2.216 RESID 144 (F): HA 5.370 5.370 4.320 1.050 RESID 144 (F): CA 56.974 56.974 60.908 -3.934 RESID 144 (F): CB 43.613 43.613 39.955 3.658 RESID 144 (F): H 8.377 8.377 8.689 -0.312 RESID 145 (H): N 113.596 113.596 112.283 1.313 RESID 145 (H): CB 65.989 65.989 32.283 33.706 RESID 145 (H): H 8.953 8.953 7.669 1.284 RESID 146 (Y): N 115.780 115.780 120.448 -4.668 RESID 146 (Y): HA 5.305 5.305 3.975 1.330 RESID 146 (Y): CA 53.135 53.135 60.742 -7.607 RESID 146 (Y): CB 41.928 41.928 39.054 2.874 RESID 146 (Y): H 8.633 8.633 8.195 0.438 RESID 147 (G): N 119.412 119.412 114.019 5.393 RESID 147 (G): CA 62.923 62.923 44.525 18.398 RESID 147 (G): H 8.421 8.421 7.730 0.691 RESID 148 (S): N 124.116 124.116 116.180 7.936 RESID 148 (S): HA 4.031 4.031 4.379 -0.348 RESID 148 (S): CA 57.857 57.857 58.779 -0.922 RESID 148 (S): CB 31.971 31.971 64.034 -32.063 RESID 148 (S): H 8.009 8.009 7.365 0.644 RESID 149 (V): N 114.335 114.335 125.368 -11.033 RESID 149 (V): CA 43.615 43.615 60.476 -16.861 RESID 149 (V): H 8.809 8.809 8.019 0.790 RESID 150 (V): N 119.044 119.044 121.529 -2.485 RESID 150 (V): HA 4.801 4.801 4.624 0.177 RESID 150 (V): CA 56.455 56.455 59.685 -3.230 RESID 150 (V): CB 40.223 40.223 35.247 4.976 RESID 150 (V): H 7.992 7.992 9.250 -1.258 RESID 151 (T): N 119.651 119.651 116.744 2.907 RESID 151 (T): HA 4.788 4.788 4.933 -0.145 RESID 151 (T): CA 53.063 53.063 61.686 -8.623 RESID 151 (T): CB 33.355 33.355 70.722 -37.367 RESID 151 (T): H 9.504 9.504 8.068 1.436 RESID 152 (Y): N 126.372 126.372 125.590 0.782 RESID 152 (Y): HA 4.642 4.642 4.746 -0.104 RESID 152 (Y): CA 56.466 56.466 57.568 -1.102 RESID 152 (Y): CB 42.925 42.925 40.432 2.493 RESID 152 (Y): H 8.301 8.301 8.893 -0.592 RESID 153 (R): N 130.425 130.425 122.859 7.566 RESID 153 (R): HA 4.244 4.244 4.675 -0.431 RESID 153 (R): CA 60.698 60.698 54.518 6.180 RESID 153 (R): CB 38.044 38.044 32.372 5.672 RESID 153 (R): H 9.554 9.554 8.397 1.157 RESID 154 (C): N 116.505 116.505 120.515 -4.010 RESID 154 (C): CA 42.932 42.932 58.173 -15.241 RESID 154 (C): H 8.374 8.374 8.140 0.234 RESID 155 (N): N 116.745 116.745 123.966 -7.221 RESID 155 (N): HA 4.559 4.559 4.859 -0.300 RESID 155 (N): CA 57.875 57.875 50.306 7.569 RESID 155 (N): CB 64.014 64.014 40.481 23.533 RESID 155 (N): H 8.568 8.568 8.262 0.306 RESID 156 (P): HA 4.409 4.409 4.750 -0.341 RESID 156 (P): CA 59.214 59.214 63.108 -3.894 RESID 156 (P): CB 64.008 64.008 32.972 31.036 RESID 157 (G): N 115.269 115.269 109.032 6.237 RESID 157 (G): CA 56.889 56.889 44.236 12.653 RESID 157 (G): H 7.846 7.846 8.217 -0.371 RESID 158 (S): N 121.965 121.965 115.931 6.034 RESID 158 (S): HA 5.110 5.110 4.340 0.770 RESID 158 (S): CA 51.534 51.534 60.237 -8.703 RESID 158 (S): CB 24.477 24.477 63.241 -38.764 RESID 158 (S): H 8.203 8.203 8.423 -0.220 RESID 159 (G): N 117.475 117.475 112.200 5.275 RESID 159 (G): CA 61.271 61.271 44.716 16.555 RESID 159 (G): H 9.325 9.325 8.878 0.447 RESID 160 (G): N 127.470 127.470 108.926 18.544 RESID 160 (G): CA 55.234 55.234 44.868 10.366 RESID 160 (G): H 8.279 8.279 8.179 0.100 RESID 161 (R): N 126.446 126.446 120.961 5.485 RESID 161 (R): HA 4.833 4.833 4.264 0.569 RESID 161 (R): CA 59.953 59.953 55.851 4.102 RESID 161 (R): CB 42.214 42.214 31.282 10.931 RESID 161 (R): H 9.202 9.202 7.823 1.379 RESID 162 (K): N 118.446 118.446 126.741 -8.295 RESID 162 (K): HA 4.379 4.379 4.030 0.349 RESID 162 (K): CA 61.152 61.152 56.786 4.365 RESID 162 (K): CB 39.464 39.464 32.275 7.189 RESID 162 (K): H 7.933 7.933 8.488 -0.555 RESID 163 (V): N 121.345 121.345 119.915 1.430 RESID 163 (V): HA 4.480 4.480 4.208 0.272 RESID 163 (V): CA 56.460 56.460 61.814 -5.354 RESID 163 (V): CB 63.736 63.736 33.031 30.706 RESID 163 (V): H 8.292 8.292 8.201 0.091 RESID 164 (F): CA 47.422 47.422 55.216 -7.794 RESID 165 (E): N 126.364 126.364 120.095 6.269 RESID 165 (E): H 8.647 8.647 8.767 -0.120 RESID 166 (L): N 114.568 114.568 121.443 -6.875 RESID 166 (L): HA 4.654 4.654 4.963 -0.309 RESID 166 (L): CA 59.507 59.507 53.104 6.403 RESID 166 (L): CB 71.063 71.063 45.022 26.041 RESID 166 (L): H 7.941 7.941 8.437 -0.496 RESID 167 (V): N 118.927 118.927 120.822 -1.895 RESID 167 (V): HA 5.107 5.107 3.876 1.231 RESID 167 (V): CA 59.619 59.619 64.395 -4.776 RESID 167 (V): CB 33.215 33.215 32.092 1.123 RESID 167 (V): H 8.115 8.115 8.334 -0.219 RESID 168 (G): N 119.014 119.014 104.461 14.553 RESID 168 (G): CA 59.771 59.771 44.731 15.040 RESID 168 (G): H 8.838 8.838 7.669 1.169 RESID 169 (E): N 122.073 122.073 121.774 0.299 RESID 169 (E): HA 5.061 5.061 4.908 0.153 RESID 169 (E): CA 56.454 56.454 52.931 3.523 RESID 169 (E): CB 30.486 30.486 30.680 -0.194 RESID 169 (E): H 7.482 7.482 8.271 -0.789 RESID 170 (P): HA 4.167 4.167 4.483 -0.316 RESID 170 (P): CA 55.799 55.799 63.881 -8.082 RESID 170 (P): CB 39.827 39.827 32.275 7.552 RESID 171 (S): N 112.386 112.386 115.047 -2.661 RESID 171 (S): HA 4.628 4.628 5.396 -0.768 RESID 171 (S): CA 60.236 60.236 56.626 3.610 RESID 171 (S): CB 71.378 71.378 64.409 6.968 RESID 171 (S): H 7.505 7.505 7.684 -0.179 RESID 172 (I): N 122.317 122.317 118.943 3.374 RESID 172 (I): HA 4.349 4.349 5.095 -0.746 RESID 172 (I): CA 55.595 55.595 59.592 -3.997 RESID 172 (I): CB 31.046 31.046 42.036 -10.990 RESID 172 (I): H 8.193 8.193 8.721 -0.528 RESID 173 (Y): N 120.625 120.625 117.784 2.841 RESID 173 (Y): HA 3.650 3.650 5.437 -1.787 RESID 173 (Y): CA 61.902 61.902 55.380 6.522 RESID 173 (Y): CB 70.020 70.020 39.794 30.226 RESID 173 (Y): H 8.095 8.095 7.976 0.119 RESID 174 (C): HA 4.533 4.533 4.138 0.395 RESID 174 (C): CA 62.548 62.548 60.327 2.221 RESID 174 (C): CB 32.752 32.752 25.240 7.512 RESID 175 (T): N 114.669 114.669 122.182 -7.513 RESID 175 (T): HA 4.223 4.223 4.573 -0.350 RESID 175 (T): CA 58.983 58.983 62.635 -3.652 RESID 175 (T): CB 41.193 41.193 69.541 -28.348 RESID 175 (T): H 7.777 7.777 8.468 -0.691 RESID 176 (S): N 123.284 123.284 115.711 7.573 RESID 176 (S): HA 5.400 5.400 4.117 1.283 RESID 176 (S): CA 53.750 53.750 60.379 -6.629 RESID 176 (S): CB 41.230 41.230 61.642 -20.412 RESID 176 (S): H 8.627 8.627 8.303 0.324 RESID 177 (N): N 126.182 126.182 117.448 8.734 RESID 177 (N): HA 5.188 5.188 4.856 0.332 RESID 177 (N): CA 52.124 52.124 53.981 -1.857 RESID 177 (N): CB 44.956 44.956 38.851 6.105 RESID 177 (N): H 9.319 9.319 7.816 1.503 RESID 178 (D): N 127.283 127.283 119.791 7.492 RESID 178 (D): HA 3.389 3.389 4.749 -1.360 RESID 178 (D): CA 57.272 57.272 52.987 4.285 RESID 178 (D): CB 30.650 30.650 42.377 -11.727 RESID 178 (D): H 8.514 8.514 7.759 0.755 RESID 179 (D): N 127.152 127.152 121.348 5.804 RESID 179 (D): HA 3.845 3.845 4.586 -0.741 RESID 179 (D): CA 60.860 60.860 55.066 5.794 RESID 179 (D): CB 40.141 40.141 41.367 -1.226 RESID 179 (D): H 8.021 8.021 8.461 -0.440 RESID 180 (Q): HA 4.973 4.973 4.008 0.965 RESID 180 (Q): CA 62.319 62.319 56.129 6.190 RESID 180 (Q): CB 32.671 32.671 29.227 3.444 RESID 181 (V): N 115.047 115.047 119.680 -4.633 RESID 181 (V): HA 4.488 4.488 3.982 0.506 RESID 181 (V): CA 57.844 57.844 64.239 -6.395 RESID 181 (V): CB 48.058 48.058 31.987 16.071 RESID 181 (V): H 7.774 7.774 8.369 -0.595 RESID 182 (G): N 107.067 107.067 107.704 -0.637 RESID 182 (G): CA 43.868 43.868 44.887 -1.019 RESID 182 (G): H 8.198 8.198 7.710 0.488 RESID 183 (I): N 117.481 117.481 117.859 -0.378 RESID 183 (I): HA 4.136 4.136 4.636 -0.500 RESID 183 (I): CA 54.404 54.404 58.572 -4.168 RESID 183 (I): CB 40.810 40.810 41.008 -0.198 RESID 183 (I): H 7.996 7.996 7.447 0.549 RESID 184 (W): HA 3.050 3.050 4.797 -1.747 RESID 184 (W): CA 60.560 60.560 58.877 1.683 RESID 184 (W): CB 28.607 28.607 29.982 -1.375 RESID 185 (S): HA 4.185 4.185 4.145 0.040 RESID 185 (S): CA 62.568 62.568 59.907 2.661 RESID 185 (S): CB 32.022 32.022 63.605 -31.583 RESID 186 (G): N 116.001 116.001 107.819 8.182 RESID 186 (G): CA 61.916 61.916 44.163 17.753 RESID 186 (G): H 7.981 7.981 7.712 0.269 RESID 187 (P): HA 4.606 4.606 4.230 0.376 RESID 187 (P): CA 58.514 58.514 62.700 -4.186 RESID 187 (P): CB 41.515 41.515 32.438 9.077 RESID 188 (A): N 121.347 121.347 124.599 -3.252 RESID 188 (A): HA 4.042 4.042 3.506 0.536 RESID 188 (A): CA 63.212 63.212 51.119 12.093 RESID 188 (A): CB 68.710 68.710 17.599 51.111 RESID 188 (A): H 8.048 8.048 7.990 0.058 RESID 189 (P): HA 4.013 4.013 4.286 -0.273 RESID 189 (P): CA 55.113 55.113 62.824 -7.711 RESID 189 (P): CB 36.089 36.089 32.483 3.606 RESID 190 (Q): N 102.706 102.706 118.425 -15.719 RESID 190 (Q): CA 46.249 46.249 54.018 -7.769 RESID 190 (Q): H 7.051 7.051 7.867 -0.816 RESID 191 (C): N 118.446 118.446 123.730 -5.284 RESID 191 (C): HA 4.849 4.849 4.890 -0.041 RESID 191 (C): CA 52.399 52.399 59.288 -6.889 RESID 191 (C): CB 43.613 43.613 24.441 19.172 RESID 191 (C): H 8.738 8.738 8.511 0.227 N HA C CA CB H RESID 115 (T): ----- -0.340 ----- -4.895 ----- ----- RESID 116 (E): 6.694 0.262 ----- -4.603 -8.894 -0.252 RESID 117 (T): 8.011 0.381 ----- -6.827 -34.918 0.147 RESID 118 (P): ----- 0.359 ----- -4.501 32.780 ----- RESID 119 (I): 2.112 -0.023 ----- 1.027 0.075 0.252 RESID 120 (C): -8.878 -0.661 ----- -3.474 3.872 -0.260 RESID 121 (D): -1.237 -0.245 ----- -0.332 -5.761 -0.073 RESID 123 (I): ----- 0.464 ----- 0.645 -3.969 ----- RESID 124 (P): ----- 0.213 ----- -9.483 ----- ----- RESID 125 (C): ----- -0.266 ----- 3.489 3.309 ----- RESID 126 (G): 18.263 ----- ----- 19.927 ----- 0.732 RESID 127 (L): -2.384 -0.593 ----- 2.313 -5.471 0.616 RESID 128 (P): ----- ----- ----- -14.090 ----- ----- RESID 129 (P): ----- 0.460 ----- -8.242 -2.418 ----- RESID 130 (T): 8.980 -0.063 ----- -0.794 -35.794 0.719 RESID 131 (I): ----- 0.460 ----- ----- ----- 0.887 RESID 132 (T): 4.442 0.011 ----- -2.858 -37.560 0.077 RESID 133 (N): 9.629 -0.752 ----- 9.905 -0.277 -0.713 RESID 134 (G): 14.992 ----- ----- 10.294 ----- 1.876 RESID 135 (D): ----- ----- ----- -9.036 ----- ----- RESID 136 (F): -3.806 0.121 ----- 3.850 -2.487 0.752 RESID 137 (I): -3.241 0.350 ----- -4.827 -8.540 -0.760 RESID 138 (S): 4.334 -0.533 ----- 0.117 -24.578 0.103 RESID 139 (T): -1.539 ----- ----- -20.585 ----- -0.041 RESID 140 (N): -2.388 -0.599 ----- 8.639 24.486 0.483 RESID 141 (R): -3.712 1.431 ----- -4.173 1.803 -0.778 RESID 142 (E): 1.580 0.363 ----- 3.942 9.496 1.074 RESID 143 (N): -2.653 0.350 ----- 1.191 -2.575 -0.701 RESID 144 (F): -2.216 1.050 ----- -3.934 3.658 -0.312 RESID 145 (H): 1.313 ----- ----- ----- 33.706 1.284 RESID 146 (Y): -4.668 1.330 ----- -7.607 2.874 0.438 RESID 147 (G): 5.393 ----- ----- 18.398 ----- 0.691 RESID 148 (S): 7.936 -0.348 ----- -0.922 -32.063 0.644 RESID 149 (V): -11.033 ----- ----- -16.861 ----- 0.790 RESID 150 (V): -2.485 0.177 ----- -3.230 4.976 -1.258 RESID 151 (T): 2.907 -0.145 ----- -8.623 -37.367 1.436 RESID 152 (Y): 0.782 -0.104 ----- -1.102 2.493 -0.592 RESID 153 (R): 7.566 -0.431 ----- 6.180 5.672 1.157 RESID 154 (C): -4.010 ----- ----- -15.241 ----- 0.234 RESID 155 (N): -7.221 -0.300 ----- 7.569 23.533 0.306 RESID 156 (P): ----- -0.341 ----- -3.894 31.036 ----- RESID 157 (G): 6.237 ----- ----- 12.653 ----- -0.371 RESID 158 (S): 6.034 0.770 ----- -8.703 -38.764 -0.220 RESID 159 (G): 5.275 ----- ----- 16.555 ----- 0.447 RESID 160 (G): 18.544 ----- ----- 10.366 ----- 0.100 RESID 161 (R): 5.485 0.569 ----- 4.102 10.931 1.379 RESID 162 (K): -8.295 0.349 ----- 4.365 7.189 -0.555 RESID 163 (V): 1.430 0.272 ----- -5.354 30.706 0.091 RESID 164 (F): ----- ----- ----- -7.794 ----- ----- RESID 165 (E): 6.269 ----- ----- ----- ----- -0.120 RESID 166 (L): -6.875 -0.309 ----- 6.403 26.041 -0.496 RESID 167 (V): -1.895 1.231 ----- -4.776 1.123 -0.219 RESID 168 (G): 14.553 ----- ----- 15.040 ----- 1.169 RESID 169 (E): 0.299 0.153 ----- 3.523 -0.194 -0.789 RESID 170 (P): ----- -0.316 ----- -8.082 7.552 ----- RESID 171 (S): -2.661 -0.768 ----- 3.610 6.968 -0.179 RESID 172 (I): 3.374 -0.746 ----- -3.997 -10.990 -0.528 RESID 173 (Y): 2.841 -1.787 ----- 6.522 30.226 0.119 RESID 174 (C): ----- 0.395 ----- 2.221 7.512 ----- RESID 175 (T): -7.513 -0.350 ----- -3.652 -28.348 -0.691 RESID 176 (S): 7.573 1.283 ----- -6.629 -20.412 0.324 RESID 177 (N): 8.734 0.332 ----- -1.857 6.105 1.503 RESID 178 (D): 7.492 -1.360 ----- 4.285 -11.727 0.755 RESID 179 (D): 5.804 -0.741 ----- 5.794 -1.226 -0.440 RESID 180 (Q): ----- 0.965 ----- 6.190 3.444 ----- RESID 181 (V): -4.633 0.506 ----- -6.395 16.071 -0.595 RESID 182 (G): -0.637 ----- ----- -1.019 ----- 0.488 RESID 183 (I): -0.378 -0.500 ----- -4.168 -0.198 0.549 RESID 184 (W): ----- -1.747 ----- 1.683 -1.375 ----- RESID 185 (S): ----- 0.040 ----- 2.661 -31.583 ----- RESID 186 (G): 8.182 ----- ----- 17.753 ----- 0.269 RESID 187 (P): ----- 0.376 ----- -4.186 9.077 ----- RESID 188 (A): -3.252 0.536 ----- 12.093 51.111 0.058 RESID 189 (P): ----- -0.273 ----- -7.711 3.606 ----- RESID 190 (Q): -15.719 ----- ----- -7.769 ----- -0.816 RESID 191 (C): -5.284 -0.041 ----- -6.889 19.172 0.227 DATA CS_STAT_INFO N RMS: 7.120 ppm Count: 58 Average Difference: -1.628 +/- 6.991 ppm DATA CS_STAT_INFO HA RMS: 0.656 ppm Count: 61 Average Difference: -0.000 +/- 0.662 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: 8.176 ppm Count: 74 Average Difference: 0.246 +/- 8.228 ppm DATA CS_STAT_INFO CB RMS: 19.861 ppm Count: 57 Average Difference: -0.177 +/- 20.037 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 59 Average Difference: -0.177 +/- 0.692 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.441 -0.161 RESID 114 (D): CA 52.380 52.380 56.581 -4.201 RESID 114 (D): CB 19.100 19.100 40.481 -21.381 RESID 115 (T): HA 4.133 4.133 4.114 0.019 RESID 115 (T): CA 57.124 57.124 62.842 -5.718 RESID 116 (E): N 125.215 125.215 115.835 9.380 RESID 116 (E): HA 4.324 4.324 4.156 0.168 RESID 116 (E): CA 52.161 52.161 57.065 -4.904 RESID 116 (E): CB 19.413 19.413 28.085 -8.672 RESID 116 (E): H 8.173 8.173 8.638 -0.465 RESID 117 (T): N 121.346 121.346 110.837 10.509 RESID 117 (T): HA 4.307 4.307 3.941 0.366 RESID 117 (T): CA 55.836 55.836 63.019 -7.183 RESID 117 (T): CB 34.041 34.041 68.655 -34.614 RESID 117 (T): H 8.239 8.239 7.702 0.537 RESID 118 (P): HA 4.714 4.714 4.523 0.191 RESID 118 (P): CA 57.765 57.765 62.605 -4.840 RESID 118 (P): CB 65.416 65.416 32.811 32.605 RESID 119 (I): N 122.073 122.073 120.126 1.947 RESID 119 (I): HA 4.088 4.088 4.249 -0.161 RESID 119 (I): CA 60.668 60.668 60.384 0.284 RESID 119 (I): CB 40.844 40.844 39.851 0.993 RESID 119 (I): H 8.237 8.237 8.334 -0.097 RESID 120 (C): N 118.202 118.202 128.920 -10.718 RESID 120 (C): HA 4.191 4.191 4.742 -0.551 RESID 120 (C): CA 55.794 55.794 58.639 -2.845 RESID 120 (C): CB 30.674 30.674 24.637 6.037 RESID 120 (C): H 8.388 8.388 9.077 -0.689 RESID 121 (D): N 122.076 122.076 124.008 -1.932 RESID 121 (D): HA 4.689 4.689 4.944 -0.255 RESID 121 (D): CA 52.346 52.346 52.403 -0.056 RESID 121 (D): CB 38.108 38.108 43.382 -5.274 RESID 121 (D): H 8.567 8.567 8.357 0.210 RESID 123 (I): HA 4.448 4.448 4.035 0.413 RESID 123 (I): CA 61.859 61.859 61.515 0.344 RESID 123 (I): CB 32.667 32.667 37.284 -4.617 RESID 124 (P): HA 4.657 4.657 3.574 1.083 RESID 124 (P): CA 53.080 53.080 63.994 -10.914 RESID 125 (C): HA 4.245 4.245 4.135 0.110 RESID 125 (C): CA 61.934 61.934 58.485 3.449 RESID 125 (C): CB 31.233 31.233 24.869 6.364 RESID 126 (G): N 125.589 125.589 106.689 18.900 RESID 126 (G): CA 64.666 64.666 44.427 20.239 RESID 126 (G): H 8.097 8.097 7.922 0.175 RESID 127 (L): N 119.407 119.407 121.024 -1.617 RESID 127 (L): HA 3.929 3.929 4.014 -0.085 RESID 127 (L): CA 55.727 55.727 54.882 0.845 RESID 127 (L): CB 36.669 36.669 41.426 -4.757 RESID 127 (L): H 8.847 8.847 8.525 0.322 RESID 128 (P): CA 46.894 46.894 61.102 -14.207 RESID 129 (P): HA 4.951 4.951 4.361 0.590 RESID 129 (P): CA 54.412 54.412 62.969 -8.557 RESID 129 (P): CB 30.569 30.569 31.901 -1.332 RESID 130 (T): N 122.882 122.882 112.853 10.029 RESID 130 (T): HA 4.570 4.570 4.524 0.046 RESID 130 (T): CA 59.239 59.239 61.123 -1.884 RESID 130 (T): CB 34.719 34.719 69.907 -35.188 RESID 130 (T): H 8.832 8.832 8.095 0.737 RESID 131 (I): HA 4.568 4.568 4.448 0.120 RESID 131 (I): H 8.942 8.942 8.646 0.296 RESID 132 (T): N 126.918 126.918 124.262 2.656 RESID 132 (T): HA 4.089 4.089 4.160 -0.071 RESID 132 (T): CA 62.464 62.464 64.996 -2.532 RESID 132 (T): CB 31.316 31.316 68.934 -37.618 RESID 132 (T): H 8.677 8.677 8.750 -0.073 RESID 133 (N): N 126.685 126.685 116.622 10.063 RESID 133 (N): HA 4.058 4.058 4.873 -0.815 RESID 133 (N): CA 62.603 62.603 52.797 9.806 RESID 133 (N): CB 38.834 38.834 38.723 0.111 RESID 133 (N): H 7.789 7.789 8.485 -0.696 RESID 134 (G): N 123.283 123.283 108.217 15.066 RESID 134 (G): CA 55.828 55.828 45.181 10.647 RESID 134 (G): H 9.291 9.291 7.850 1.441 RESID 135 (D): CA 44.886 44.886 52.709 -7.823 RESID 136 (F): N 109.960 109.960 116.379 -6.419 RESID 136 (F): HA 4.864 4.864 4.871 -0.007 RESID 136 (F): CA 60.603 60.603 55.296 5.307 RESID 136 (F): CB 38.328 38.328 40.765 -2.437 RESID 136 (F): H 8.019 8.019 7.687 0.332 RESID 137 (I): N 117.701 117.701 121.718 -4.017 RESID 137 (I): HA 4.524 4.524 4.326 0.198 RESID 137 (I): CA 55.782 55.782 61.142 -5.360 RESID 137 (I): CB 29.930 29.930 39.084 -9.154 RESID 137 (I): H 7.723 7.723 9.026 -1.303 RESID 138 (S): N 120.366 120.366 121.906 -1.540 RESID 138 (S): HA 3.838 3.838 4.731 -0.893 RESID 138 (S): CA 59.292 59.292 57.209 2.083 RESID 138 (S): CB 39.432 39.432 64.720 -25.288 RESID 138 (S): H 8.288 8.288 8.817 -0.529 RESID 139 (T): N 117.482 117.482 116.382 1.100 RESID 139 (T): CA 44.394 44.394 64.104 -19.710 RESID 139 (T): H 8.645 8.645 8.701 -0.056 RESID 140 (N): N 117.508 117.508 120.663 -3.155 RESID 140 (N): HA 4.340 4.340 5.009 -0.669 RESID 140 (N): CA 60.556 60.556 52.167 8.389 RESID 140 (N): CB 64.053 64.053 40.589 23.464 RESID 140 (N): H 8.311 8.311 7.828 0.483 RESID 141 (R): N 119.664 119.664 123.900 -4.236 RESID 141 (R): HA 5.788 5.788 4.421 1.367 RESID 141 (R): CA 54.325 54.325 57.017 -2.692 RESID 141 (R): CB 32.721 32.721 30.812 1.909 RESID 141 (R): H 8.085 8.085 8.655 -0.570 RESID 142 (E): N 119.014 119.014 119.614 -0.600 RESID 142 (E): HA 4.797 4.797 3.901 0.896 RESID 142 (E): CA 59.257 59.257 56.743 2.514 RESID 142 (E): CB 40.878 40.878 29.853 11.025 RESID 142 (E): H 9.033 9.033 8.910 0.123 RESID 143 (N): N 117.963 117.963 119.985 -2.022 RESID 143 (N): HA 5.178 5.178 4.567 0.611 RESID 143 (N): CA 53.755 53.755 52.727 1.028 RESID 143 (N): CB 36.757 36.757 39.657 -2.900 RESID 143 (N): H 7.736 7.736 8.318 -0.582 RESID 144 (F): N 118.461 118.461 122.709 -4.248 RESID 144 (F): HA 5.370 5.370 4.577 0.793 RESID 144 (F): CA 56.974 56.974 57.901 -0.927 RESID 144 (F): CB 43.613 43.613 39.792 3.821 RESID 144 (F): H 8.377 8.377 7.937 0.440 RESID 145 (H): N 113.596 113.596 116.387 -2.791 RESID 145 (H): CB 65.989 65.989 30.257 35.732 RESID 145 (H): H 8.953 8.953 8.508 0.445 RESID 146 (Y): N 115.780 115.780 120.525 -4.745 RESID 146 (Y): HA 5.305 5.305 3.873 1.432 RESID 146 (Y): CA 53.135 53.135 59.945 -6.810 RESID 146 (Y): CB 41.928 41.928 38.878 3.050 RESID 146 (Y): H 8.633 8.633 8.121 0.512 RESID 147 (G): N 119.412 119.412 113.456 5.956 RESID 147 (G): CA 62.923 62.923 44.723 18.200 RESID 147 (G): H 8.421 8.421 7.936 0.485 RESID 148 (S): N 124.116 124.116 114.410 9.706 RESID 148 (S): HA 4.031 4.031 4.762 -0.731 RESID 148 (S): CA 57.857 57.857 57.139 0.718 RESID 148 (S): CB 31.971 31.971 65.202 -33.231 RESID 148 (S): H 8.009 8.009 7.496 0.513 RESID 149 (V): N 114.335 114.335 124.311 -9.976 RESID 149 (V): CA 43.615 43.615 60.009 -16.394 RESID 149 (V): H 8.809 8.809 8.450 0.359 RESID 150 (V): N 119.044 119.044 119.394 -0.350 RESID 150 (V): HA 4.801 4.801 4.798 0.003 RESID 150 (V): CA 56.455 56.455 59.416 -2.961 RESID 150 (V): CB 40.223 40.223 34.828 5.396 RESID 150 (V): H 7.992 7.992 8.935 -0.943 RESID 151 (T): N 119.651 119.651 117.238 2.413 RESID 151 (T): HA 4.788 4.788 5.166 -0.378 RESID 151 (T): CA 53.063 53.063 60.918 -7.855 RESID 151 (T): CB 33.355 33.355 71.571 -38.216 RESID 151 (T): H 9.504 9.504 8.934 0.570 RESID 152 (Y): N 126.372 126.372 124.654 1.718 RESID 152 (Y): HA 4.642 4.642 4.727 -0.085 RESID 152 (Y): CA 56.466 56.466 57.611 -1.145 RESID 152 (Y): CB 42.925 42.925 40.782 2.143 RESID 152 (Y): H 8.301 8.301 8.525 -0.224 RESID 153 (R): N 130.425 130.425 122.024 8.401 RESID 153 (R): HA 4.244 4.244 4.724 -0.480 RESID 153 (R): CA 60.698 60.698 54.745 5.954 RESID 153 (R): CB 38.044 38.044 32.624 5.420 RESID 153 (R): H 9.554 9.554 8.792 0.762 RESID 154 (C): N 116.505 116.505 119.929 -3.424 RESID 154 (C): CA 42.932 42.932 57.544 -14.612 RESID 154 (C): H 8.374 8.374 8.477 -0.103 RESID 155 (N): N 116.745 116.745 121.809 -5.064 RESID 155 (N): HA 4.559 4.559 5.259 -0.700 RESID 155 (N): CA 57.875 57.875 50.914 6.961 RESID 155 (N): CB 64.014 64.014 39.355 24.659 RESID 155 (N): H 8.568 8.568 8.764 -0.196 RESID 156 (P): HA 4.409 4.409 4.317 0.092 RESID 156 (P): CA 59.214 59.214 63.035 -3.821 RESID 156 (P): CB 64.008 64.008 32.581 31.427 RESID 157 (G): N 115.269 115.269 110.852 4.417 RESID 157 (G): CA 56.889 56.889 44.120 12.769 RESID 157 (G): H 7.846 7.846 8.467 -0.621 RESID 158 (S): N 121.965 121.965 114.996 6.969 RESID 158 (S): HA 5.110 5.110 4.306 0.804 RESID 158 (S): CA 51.534 51.534 60.010 -8.476 RESID 158 (S): CB 24.477 24.477 63.774 -39.297 RESID 158 (S): H 8.203 8.203 8.385 -0.182 RESID 159 (G): N 117.475 117.475 110.057 7.418 RESID 159 (G): CA 61.271 61.271 45.281 15.990 RESID 159 (G): H 9.325 9.325 8.695 0.630 RESID 160 (G): N 127.470 127.470 108.379 19.091 RESID 160 (G): CA 55.234 55.234 45.122 10.112 RESID 160 (G): H 8.279 8.279 7.894 0.385 RESID 161 (R): N 126.446 126.446 119.684 6.762 RESID 161 (R): HA 4.833 4.833 4.201 0.632 RESID 161 (R): CA 59.953 59.953 55.695 4.258 RESID 161 (R): CB 42.214 42.214 31.249 10.965 RESID 161 (R): H 9.202 9.202 7.471 1.731 RESID 162 (K): N 118.446 118.446 126.534 -8.088 RESID 162 (K): HA 4.379 4.379 3.684 0.695 RESID 162 (K): CA 61.152 61.152 56.290 4.862 RESID 162 (K): CB 39.464 39.464 31.878 7.586 RESID 162 (K): H 7.933 7.933 8.488 -0.555 RESID 163 (V): N 121.345 121.345 122.514 -1.169 RESID 163 (V): HA 4.480 4.480 4.131 0.349 RESID 163 (V): CA 56.460 56.460 61.752 -5.292 RESID 163 (V): CB 63.736 63.736 31.910 31.826 RESID 163 (V): H 8.292 8.292 7.738 0.554 RESID 164 (F): CA 47.422 47.422 57.771 -10.349 RESID 165 (E): N 126.364 126.364 117.500 8.864 RESID 165 (E): H 8.647 8.647 8.411 0.236 RESID 166 (L): N 114.568 114.568 118.906 -4.338 RESID 166 (L): HA 4.654 4.654 4.512 0.142 RESID 166 (L): CA 59.507 59.507 54.610 4.897 RESID 166 (L): CB 71.063 71.063 43.003 28.060 RESID 166 (L): H 7.941 7.941 7.769 0.172 RESID 167 (V): N 118.927 118.927 122.114 -3.187 RESID 167 (V): HA 5.107 5.107 3.819 1.288 RESID 167 (V): CA 59.619 59.619 64.904 -5.285 RESID 167 (V): CB 33.215 33.215 32.111 1.104 RESID 167 (V): H 8.115 8.115 8.409 -0.294 RESID 168 (G): N 119.014 119.014 105.352 13.662 RESID 168 (G): CA 59.771 59.771 44.738 15.033 RESID 168 (G): H 8.838 8.838 8.213 0.625 RESID 169 (E): N 122.073 122.073 121.576 0.497 RESID 169 (E): HA 5.061 5.061 4.843 0.218 RESID 169 (E): CA 56.454 56.454 52.749 3.705 RESID 169 (E): CB 30.486 30.486 30.588 -0.102 RESID 169 (E): H 7.482 7.482 8.341 -0.859 RESID 170 (P): HA 4.167 4.167 4.419 -0.252 RESID 170 (P): CA 55.799 55.799 63.446 -7.647 RESID 170 (P): CB 39.827 39.827 32.191 7.636 RESID 171 (S): N 112.386 112.386 114.063 -1.677 RESID 171 (S): HA 4.628 4.628 5.382 -0.754 RESID 171 (S): CA 60.236 60.236 57.123 3.113 RESID 171 (S): CB 71.378 71.378 64.370 7.008 RESID 171 (S): H 7.505 7.505 7.695 -0.190 RESID 172 (I): N 122.317 122.317 119.375 2.942 RESID 172 (I): HA 4.349 4.349 4.774 -0.425 RESID 172 (I): CA 55.595 55.595 59.714 -4.119 RESID 172 (I): CB 31.046 31.046 41.527 -10.481 RESID 172 (I): H 8.193 8.193 8.836 -0.643 RESID 173 (Y): N 120.625 120.625 118.061 2.564 RESID 173 (Y): HA 3.650 3.650 5.493 -1.843 RESID 173 (Y): CA 61.902 61.902 55.362 6.540 RESID 173 (Y): CB 70.020 70.020 40.141 29.879 RESID 173 (Y): H 8.095 8.095 7.832 0.263 RESID 174 (C): HA 4.533 4.533 4.110 0.423 RESID 174 (C): CA 62.548 62.548 58.687 3.861 RESID 174 (C): CB 32.752 32.752 25.758 6.994 RESID 175 (T): N 114.669 114.669 122.712 -8.043 RESID 175 (T): HA 4.223 4.223 4.256 -0.033 RESID 175 (T): CA 58.983 58.983 62.006 -3.023 RESID 175 (T): CB 41.193 41.193 69.679 -28.486 RESID 175 (T): H 7.777 7.777 8.459 -0.682 RESID 176 (S): N 123.284 123.284 114.211 9.073 RESID 176 (S): HA 5.400 5.400 4.249 1.151 RESID 176 (S): CA 53.750 53.750 60.495 -6.745 RESID 176 (S): CB 41.230 41.230 61.081 -19.851 RESID 176 (S): H 8.627 8.627 8.537 0.090 RESID 177 (N): N 126.182 126.182 119.156 7.026 RESID 177 (N): HA 5.188 5.188 4.457 0.731 RESID 177 (N): CA 52.124 52.124 55.736 -3.612 RESID 177 (N): CB 44.956 44.956 37.827 7.129 RESID 177 (N): H 9.319 9.319 7.850 1.469 RESID 178 (D): N 127.283 127.283 119.162 8.121 RESID 178 (D): HA 3.389 3.389 4.391 -1.002 RESID 178 (D): CA 57.272 57.272 55.942 1.330 RESID 178 (D): CB 30.650 30.650 39.686 -9.036 RESID 178 (D): H 8.514 8.514 8.142 0.372 RESID 179 (D): N 127.152 127.152 118.211 8.941 RESID 179 (D): HA 3.845 3.845 4.603 -0.758 RESID 179 (D): CA 60.860 60.860 53.539 7.321 RESID 179 (D): CB 40.141 40.141 41.451 -1.310 RESID 179 (D): H 8.021 8.021 7.897 0.124 RESID 180 (Q): HA 4.973 4.973 3.934 1.039 RESID 180 (Q): CA 62.319 62.319 56.999 5.320 RESID 180 (Q): CB 32.671 32.671 27.281 5.390 RESID 181 (V): N 115.047 115.047 111.853 3.194 RESID 181 (V): HA 4.488 4.488 4.535 -0.047 RESID 181 (V): CA 57.844 57.844 59.783 -1.939 RESID 181 (V): CB 48.058 48.058 34.539 13.519 RESID 181 (V): H 7.774 7.774 7.277 0.497 RESID 182 (G): N 107.067 107.067 110.193 -3.126 RESID 182 (G): CA 43.868 43.868 45.647 -1.779 RESID 182 (G): H 8.198 8.198 8.453 -0.255 RESID 183 (I): N 117.481 117.481 118.241 -0.760 RESID 183 (I): HA 4.136 4.136 4.680 -0.544 RESID 183 (I): CA 54.404 54.404 57.799 -3.395 RESID 183 (I): CB 40.810 40.810 40.760 0.051 RESID 183 (I): H 7.996 7.996 7.936 0.060 RESID 184 (W): HA 3.050 3.050 4.795 -1.745 RESID 184 (W): CA 60.560 60.560 58.333 2.227 RESID 184 (W): CB 28.607 28.607 30.144 -1.537 RESID 185 (S): HA 4.185 4.185 4.086 0.099 RESID 185 (S): CA 62.568 62.568 60.807 1.761 RESID 185 (S): CB 32.022 32.022 63.333 -31.311 RESID 186 (G): N 116.001 116.001 107.649 8.352 RESID 186 (G): CA 61.916 61.916 43.815 18.101 RESID 186 (G): H 7.981 7.981 7.677 0.304 RESID 187 (P): HA 4.606 4.606 4.224 0.382 RESID 187 (P): CA 58.514 58.514 62.735 -4.221 RESID 187 (P): CB 41.515 41.515 32.524 8.991 RESID 188 (A): N 121.347 121.347 124.945 -3.598 RESID 188 (A): HA 4.042 4.042 3.351 0.691 RESID 188 (A): CA 63.212 63.212 50.955 12.257 RESID 188 (A): CB 68.710 68.710 17.466 51.243 RESID 188 (A): H 8.048 8.048 8.043 0.005 RESID 189 (P): HA 4.013 4.013 4.247 -0.234 RESID 189 (P): CA 55.113 55.113 62.860 -7.747 RESID 189 (P): CB 36.089 36.089 32.242 3.847 RESID 190 (Q): N 102.706 102.706 120.494 -17.788 RESID 190 (Q): CA 46.249 46.249 54.340 -8.091 RESID 190 (Q): H 7.051 7.051 8.120 -1.069 RESID 191 (C): N 118.446 118.446 119.183 -0.737 RESID 191 (C): HA 4.849 4.849 4.937 -0.088 RESID 191 (C): CA 52.399 52.399 57.594 -5.195 RESID 191 (C): CB 43.613 43.613 25.137 18.477 RESID 191 (C): H 8.738 8.738 8.721 0.017 N HA C CA CB H RESID 115 (T): ----- 0.019 ----- -5.718 ----- ----- RESID 116 (E): 9.380 0.168 ----- -4.904 -8.672 -0.465 RESID 117 (T): 10.509 0.366 ----- -7.183 -34.614 0.537 RESID 118 (P): ----- 0.191 ----- -4.840 32.605 ----- RESID 119 (I): 1.947 -0.161 ----- 0.284 0.993 -0.097 RESID 120 (C): -10.718 -0.551 ----- -2.845 6.037 -0.689 RESID 121 (D): -1.932 -0.255 ----- -0.056 -5.274 0.210 RESID 123 (I): ----- 0.413 ----- 0.344 -4.617 ----- RESID 124 (P): ----- 1.083 ----- -10.914 ----- ----- RESID 125 (C): ----- 0.110 ----- 3.449 6.364 ----- RESID 126 (G): 18.900 ----- ----- 20.239 ----- 0.175 RESID 127 (L): -1.617 -0.085 ----- 0.845 -4.757 0.322 RESID 128 (P): ----- ----- ----- -14.207 ----- ----- RESID 129 (P): ----- 0.590 ----- -8.557 -1.332 ----- RESID 130 (T): 10.029 0.046 ----- -1.884 -35.188 0.737 RESID 131 (I): ----- 0.120 ----- ----- ----- 0.296 RESID 132 (T): 2.656 -0.071 ----- -2.532 -37.618 -0.073 RESID 133 (N): 10.063 -0.815 ----- 9.806 0.111 -0.696 RESID 134 (G): 15.066 ----- ----- 10.647 ----- 1.441 RESID 135 (D): ----- ----- ----- -7.823 ----- ----- RESID 136 (F): -6.419 -0.007 ----- 5.307 -2.437 0.332 RESID 137 (I): -4.017 0.198 ----- -5.360 -9.154 -1.303 RESID 138 (S): -1.540 -0.893 ----- 2.083 -25.288 -0.529 RESID 139 (T): 1.100 ----- ----- -19.710 ----- -0.056 RESID 140 (N): -3.155 -0.669 ----- 8.389 23.464 0.483 RESID 141 (R): -4.236 1.367 ----- -2.692 1.909 -0.570 RESID 142 (E): -0.600 0.896 ----- 2.514 11.025 0.123 RESID 143 (N): -2.022 0.611 ----- 1.028 -2.900 -0.582 RESID 144 (F): -4.248 0.793 ----- -0.927 3.821 0.440 RESID 145 (H): -2.791 ----- ----- ----- 35.732 0.445 RESID 146 (Y): -4.745 1.432 ----- -6.810 3.050 0.512 RESID 147 (G): 5.956 ----- ----- 18.200 ----- 0.485 RESID 148 (S): 9.706 -0.731 ----- 0.718 -33.231 0.513 RESID 149 (V): -9.976 ----- ----- -16.394 ----- 0.359 RESID 150 (V): -0.350 0.003 ----- -2.961 5.396 -0.943 RESID 151 (T): 2.413 -0.378 ----- -7.855 -38.216 0.570 RESID 152 (Y): 1.718 -0.085 ----- -1.145 2.143 -0.224 RESID 153 (R): 8.401 -0.480 ----- 5.954 5.420 0.762 RESID 154 (C): -3.424 ----- ----- -14.612 ----- -0.103 RESID 155 (N): -5.064 -0.700 ----- 6.961 24.659 -0.196 RESID 156 (P): ----- 0.092 ----- -3.821 31.427 ----- RESID 157 (G): 4.417 ----- ----- 12.769 ----- -0.621 RESID 158 (S): 6.969 0.804 ----- -8.476 -39.297 -0.182 RESID 159 (G): 7.418 ----- ----- 15.990 ----- 0.630 RESID 160 (G): 19.091 ----- ----- 10.112 ----- 0.385 RESID 161 (R): 6.762 0.632 ----- 4.258 10.965 1.731 RESID 162 (K): -8.088 0.695 ----- 4.862 7.586 -0.555 RESID 163 (V): -1.169 0.349 ----- -5.292 31.826 0.554 RESID 164 (F): ----- ----- ----- -10.349 ----- ----- RESID 165 (E): 8.864 ----- ----- ----- ----- 0.236 RESID 166 (L): -4.338 0.142 ----- 4.897 28.060 0.172 RESID 167 (V): -3.187 1.288 ----- -5.285 1.104 -0.294 RESID 168 (G): 13.662 ----- ----- 15.033 ----- 0.625 RESID 169 (E): 0.497 0.218 ----- 3.705 -0.102 -0.859 RESID 170 (P): ----- -0.252 ----- -7.647 7.636 ----- RESID 171 (S): -1.677 -0.754 ----- 3.113 7.008 -0.190 RESID 172 (I): 2.942 -0.425 ----- -4.119 -10.481 -0.643 RESID 173 (Y): 2.564 -1.843 ----- 6.540 29.879 0.263 RESID 174 (C): ----- 0.423 ----- 3.861 6.994 ----- RESID 175 (T): -8.043 -0.033 ----- -3.023 -28.486 -0.682 RESID 176 (S): 9.073 1.151 ----- -6.745 -19.851 0.090 RESID 177 (N): 7.026 0.731 ----- -3.612 7.129 1.469 RESID 178 (D): 8.121 -1.002 ----- 1.330 -9.036 0.372 RESID 179 (D): 8.941 -0.758 ----- 7.321 -1.310 0.124 RESID 180 (Q): ----- 1.039 ----- 5.320 5.390 ----- RESID 181 (V): 3.194 -0.047 ----- -1.939 13.519 0.497 RESID 182 (G): -3.126 ----- ----- -1.779 ----- -0.255 RESID 183 (I): -0.760 -0.544 ----- -3.395 0.051 0.060 RESID 184 (W): ----- -1.745 ----- 2.227 -1.537 ----- RESID 185 (S): ----- 0.099 ----- 1.761 -31.311 ----- RESID 186 (G): 8.352 ----- ----- 18.101 ----- 0.304 RESID 187 (P): ----- 0.382 ----- -4.221 8.991 ----- RESID 188 (A): -3.598 0.691 ----- 12.257 51.243 0.005 RESID 189 (P): ----- -0.234 ----- -7.747 3.847 ----- RESID 190 (Q): -17.788 ----- ----- -8.091 ----- -1.069 RESID 191 (C): -0.737 -0.088 ----- -5.195 18.477 0.017 DATA CS_STAT_INFO N RMS: 7.519 ppm Count: 58 Average Difference: -1.834 +/- 7.356 ppm DATA CS_STAT_INFO HA RMS: 0.676 ppm Count: 61 Average Difference: -0.057 +/- 0.680 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: 8.097 ppm Count: 74 Average Difference: 0.198 +/- 8.150 ppm DATA CS_STAT_INFO CB RMS: 20.007 ppm Count: 57 Average Difference: -0.487 +/- 20.179 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 59 Average Difference: -0.075 +/- 0.601 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.469 -0.189 RESID 114 (D): CA 52.380 52.380 56.869 -4.489 RESID 114 (D): CB 19.100 19.100 40.896 -21.796 RESID 115 (T): HA 4.133 4.133 4.179 -0.046 RESID 115 (T): CA 57.124 57.124 64.603 -7.479 RESID 116 (E): N 125.215 125.215 116.109 9.106 RESID 116 (E): HA 4.324 4.324 4.210 0.114 RESID 116 (E): CA 52.161 52.161 56.854 -4.693 RESID 116 (E): CB 19.413 19.413 29.070 -9.658 RESID 116 (E): H 8.173 8.173 8.661 -0.488 RESID 117 (T): N 121.346 121.346 108.862 12.484 RESID 117 (T): HA 4.307 4.307 3.893 0.414 RESID 117 (T): CA 55.836 55.836 62.425 -6.589 RESID 117 (T): CB 34.041 34.041 68.308 -34.267 RESID 117 (T): H 8.239 8.239 7.740 0.499 RESID 118 (P): HA 4.714 4.714 4.462 0.252 RESID 118 (P): CA 57.765 57.765 62.364 -4.598 RESID 118 (P): CB 65.416 65.416 32.539 32.877 RESID 119 (I): N 122.073 122.073 121.679 0.394 RESID 119 (I): HA 4.088 4.088 4.194 -0.106 RESID 119 (I): CA 60.668 60.668 60.327 0.341 RESID 119 (I): CB 40.844 40.844 40.124 0.720 RESID 119 (I): H 8.237 8.237 8.233 0.004 RESID 120 (C): N 118.202 118.202 127.861 -9.659 RESID 120 (C): HA 4.191 4.191 5.056 -0.865 RESID 120 (C): CA 55.794 55.794 58.982 -3.188 RESID 120 (C): CB 30.674 30.674 26.227 4.447 RESID 120 (C): H 8.388 8.388 8.828 -0.440 RESID 121 (D): N 122.076 122.076 124.955 -2.879 RESID 121 (D): HA 4.689 4.689 4.987 -0.298 RESID 121 (D): CA 52.346 52.346 52.652 -0.306 RESID 121 (D): CB 38.108 38.108 43.706 -5.598 RESID 121 (D): H 8.567 8.567 9.073 -0.506 RESID 123 (I): HA 4.448 4.448 3.968 0.480 RESID 123 (I): CA 61.859 61.859 60.671 1.188 RESID 123 (I): CB 32.667 32.667 36.735 -4.068 RESID 124 (P): HA 4.657 4.657 4.506 0.151 RESID 124 (P): CA 53.080 53.080 62.893 -9.813 RESID 125 (C): HA 4.245 4.245 4.355 -0.110 RESID 125 (C): CA 61.934 61.934 58.656 3.278 RESID 125 (C): CB 31.233 31.233 25.611 5.622 RESID 126 (G): N 125.589 125.589 107.958 17.631 RESID 126 (G): CA 64.666 64.666 44.960 19.706 RESID 126 (G): H 8.097 8.097 7.718 0.379 RESID 127 (L): N 119.407 119.407 122.850 -3.443 RESID 127 (L): HA 3.929 3.929 4.635 -0.706 RESID 127 (L): CA 55.727 55.727 53.240 2.487 RESID 127 (L): CB 36.669 36.669 41.024 -4.355 RESID 127 (L): H 8.847 8.847 8.477 0.370 RESID 128 (P): CA 46.894 46.894 61.836 -14.942 RESID 129 (P): HA 4.951 4.951 4.391 0.560 RESID 129 (P): CA 54.412 54.412 63.202 -8.790 RESID 129 (P): CB 30.569 30.569 32.004 -1.435 RESID 130 (T): N 122.882 122.882 112.343 10.539 RESID 130 (T): HA 4.570 4.570 4.384 0.186 RESID 130 (T): CA 59.239 59.239 61.234 -1.995 RESID 130 (T): CB 34.719 34.719 69.798 -35.079 RESID 130 (T): H 8.832 8.832 8.008 0.824 RESID 131 (I): HA 4.568 4.568 4.221 0.347 RESID 131 (I): H 8.942 8.942 8.069 0.873 RESID 132 (T): N 126.918 126.918 120.028 6.890 RESID 132 (T): HA 4.089 4.089 4.022 0.067 RESID 132 (T): CA 62.464 62.464 65.627 -3.163 RESID 132 (T): CB 31.316 31.316 68.927 -37.611 RESID 132 (T): H 8.677 8.677 8.473 0.204 RESID 133 (N): N 126.685 126.685 117.271 9.414 RESID 133 (N): HA 4.058 4.058 4.447 -0.389 RESID 133 (N): CA 62.603 62.603 54.226 8.377 RESID 133 (N): CB 38.834 38.834 38.699 0.135 RESID 133 (N): H 7.789 7.789 8.381 -0.592 RESID 134 (G): N 123.283 123.283 105.038 18.245 RESID 134 (G): CA 55.828 55.828 45.201 10.627 RESID 134 (G): H 9.291 9.291 7.684 1.607 RESID 135 (D): CA 44.886 44.886 53.119 -8.233 RESID 136 (F): N 109.960 109.960 115.192 -5.232 RESID 136 (F): HA 4.864 4.864 4.777 0.087 RESID 136 (F): CA 60.603 60.603 55.998 4.605 RESID 136 (F): CB 38.328 38.328 40.413 -2.085 RESID 136 (F): H 8.019 8.019 7.519 0.500 RESID 137 (I): N 117.701 117.701 121.213 -3.512 RESID 137 (I): HA 4.524 4.524 3.849 0.675 RESID 137 (I): CA 55.782 55.782 63.406 -7.623 RESID 137 (I): CB 29.930 29.930 38.590 -8.661 RESID 137 (I): H 7.723 7.723 8.699 -0.976 RESID 138 (S): N 120.366 120.366 115.157 5.209 RESID 138 (S): HA 3.838 3.838 4.398 -0.560 RESID 138 (S): CA 59.292 59.292 59.319 -0.027 RESID 138 (S): CB 39.432 39.432 63.985 -24.553 RESID 138 (S): H 8.288 8.288 8.351 -0.063 RESID 139 (T): N 117.482 117.482 118.043 -0.561 RESID 139 (T): CA 44.394 44.394 64.329 -19.935 RESID 139 (T): H 8.645 8.645 8.403 0.242 RESID 140 (N): N 117.508 117.508 118.463 -0.955 RESID 140 (N): HA 4.340 4.340 4.746 -0.406 RESID 140 (N): CA 60.556 60.556 53.166 7.390 RESID 140 (N): CB 64.053 64.053 39.156 24.897 RESID 140 (N): H 8.311 8.311 8.143 0.168 RESID 141 (R): N 119.664 119.664 123.369 -3.705 RESID 141 (R): HA 5.788 5.788 3.709 2.079 RESID 141 (R): CA 54.325 54.325 58.283 -3.958 RESID 141 (R): CB 32.721 32.721 30.988 1.733 RESID 141 (R): H 8.085 8.085 8.436 -0.351 RESID 142 (E): N 119.014 119.014 116.135 2.879 RESID 142 (E): HA 4.797 4.797 4.697 0.100 RESID 142 (E): CA 59.257 59.257 55.539 3.718 RESID 142 (E): CB 40.878 40.878 31.715 9.163 RESID 142 (E): H 9.033 9.033 7.778 1.255 RESID 143 (N): N 117.963 117.963 120.170 -2.207 RESID 143 (N): HA 5.178 5.178 4.702 0.476 RESID 143 (N): CA 53.755 53.755 52.661 1.094 RESID 143 (N): CB 36.757 36.757 40.224 -3.467 RESID 143 (N): H 7.736 7.736 8.585 -0.849 RESID 144 (F): N 118.461 118.461 119.960 -1.499 RESID 144 (F): HA 5.370 5.370 4.768 0.602 RESID 144 (F): CA 56.974 56.974 57.134 -0.160 RESID 144 (F): CB 43.613 43.613 40.301 3.312 RESID 144 (F): H 8.377 8.377 8.226 0.151 RESID 145 (H): N 113.596 113.596 119.776 -6.180 RESID 145 (H): CB 65.989 65.989 29.999 35.990 RESID 145 (H): H 8.953 8.953 8.647 0.306 RESID 146 (Y): N 115.780 115.780 123.292 -7.512 RESID 146 (Y): HA 5.305 5.305 3.904 1.401 RESID 146 (Y): CA 53.135 53.135 59.214 -6.079 RESID 146 (Y): CB 41.928 41.928 38.561 3.367 RESID 146 (Y): H 8.633 8.633 7.430 1.203 RESID 147 (G): N 119.412 119.412 112.903 6.509 RESID 147 (G): CA 62.923 62.923 44.120 18.803 RESID 147 (G): H 8.421 8.421 7.872 0.549 RESID 148 (S): N 124.116 124.116 115.639 8.477 RESID 148 (S): HA 4.031 4.031 4.371 -0.340 RESID 148 (S): CA 57.857 57.857 58.211 -0.354 RESID 148 (S): CB 31.971 31.971 64.510 -32.539 RESID 148 (S): H 8.009 8.009 7.343 0.666 RESID 149 (V): N 114.335 114.335 121.860 -7.525 RESID 149 (V): CA 43.615 43.615 60.445 -16.830 RESID 149 (V): H 8.809 8.809 8.233 0.576 RESID 150 (V): N 119.044 119.044 123.496 -4.452 RESID 150 (V): HA 4.801 4.801 4.470 0.331 RESID 150 (V): CA 56.455 56.455 59.381 -2.926 RESID 150 (V): CB 40.223 40.223 33.858 6.365 RESID 150 (V): H 7.992 7.992 9.250 -1.258 RESID 151 (T): N 119.651 119.651 122.265 -2.614 RESID 151 (T): HA 4.788 4.788 4.946 -0.158 RESID 151 (T): CA 53.063 53.063 61.585 -8.522 RESID 151 (T): CB 33.355 33.355 70.786 -37.431 RESID 151 (T): H 9.504 9.504 8.313 1.191 RESID 152 (Y): N 126.372 126.372 125.575 0.797 RESID 152 (Y): HA 4.642 4.642 4.788 -0.146 RESID 152 (Y): CA 56.466 56.466 57.852 -1.386 RESID 152 (Y): CB 42.925 42.925 40.328 2.597 RESID 152 (Y): H 8.301 8.301 8.681 -0.380 RESID 153 (R): N 130.425 130.425 122.924 7.501 RESID 153 (R): HA 4.244 4.244 4.625 -0.381 RESID 153 (R): CA 60.698 60.698 54.667 6.031 RESID 153 (R): CB 38.044 38.044 33.249 4.795 RESID 153 (R): H 9.554 9.554 8.675 0.879 RESID 154 (C): N 116.505 116.505 119.855 -3.350 RESID 154 (C): CA 42.932 42.932 58.083 -15.151 RESID 154 (C): H 8.374 8.374 8.670 -0.296 RESID 155 (N): N 116.745 116.745 122.452 -5.707 RESID 155 (N): HA 4.559 4.559 4.628 -0.069 RESID 155 (N): CA 57.875 57.875 52.824 5.051 RESID 155 (N): CB 64.014 64.014 38.218 25.796 RESID 155 (N): H 8.568 8.568 8.650 -0.082 RESID 156 (P): HA 4.409 4.409 4.435 -0.026 RESID 156 (P): CA 59.214 59.214 64.243 -5.029 RESID 156 (P): CB 64.008 64.008 32.119 31.889 RESID 157 (G): N 115.269 115.269 106.825 8.444 RESID 157 (G): CA 56.889 56.889 45.501 11.389 RESID 157 (G): H 7.846 7.846 7.946 -0.100 RESID 158 (S): N 121.965 121.965 120.172 1.793 RESID 158 (S): HA 5.110 5.110 4.359 0.751 RESID 158 (S): CA 51.534 51.534 60.368 -8.834 RESID 158 (S): CB 24.477 24.477 63.669 -39.192 RESID 158 (S): H 8.203 8.203 8.757 -0.554 RESID 159 (G): N 117.475 117.475 107.157 10.318 RESID 159 (G): CA 61.271 61.271 45.073 16.198 RESID 159 (G): H 9.325 9.325 8.242 1.083 RESID 160 (G): N 127.470 127.470 107.105 20.365 RESID 160 (G): CA 55.234 55.234 45.066 10.168 RESID 160 (G): H 8.279 8.279 8.281 -0.002 RESID 161 (R): N 126.446 126.446 118.900 7.546 RESID 161 (R): HA 4.833 4.833 4.688 0.145 RESID 161 (R): CA 59.953 59.953 54.992 4.961 RESID 161 (R): CB 42.214 42.214 33.434 8.780 RESID 161 (R): H 9.202 9.202 7.743 1.459 RESID 162 (K): N 118.446 118.446 122.088 -3.642 RESID 162 (K): HA 4.379 4.379 4.537 -0.158 RESID 162 (K): CA 61.152 61.152 55.925 5.227 RESID 162 (K): CB 39.464 39.464 33.535 5.928 RESID 162 (K): H 7.933 7.933 8.360 -0.427 RESID 163 (V): N 121.345 121.345 121.727 -0.382 RESID 163 (V): HA 4.480 4.480 4.377 0.103 RESID 163 (V): CA 56.460 56.460 62.077 -5.617 RESID 163 (V): CB 63.736 63.736 32.463 31.273 RESID 163 (V): H 8.292 8.292 8.643 -0.351 RESID 164 (F): CA 47.422 47.422 57.163 -9.741 RESID 165 (E): N 126.364 126.364 123.899 2.465 RESID 165 (E): H 8.647 8.647 8.562 0.085 RESID 166 (L): N 114.568 114.568 123.721 -9.153 RESID 166 (L): HA 4.654 4.654 4.500 0.154 RESID 166 (L): CA 59.507 59.507 54.026 5.481 RESID 166 (L): CB 71.063 71.063 44.623 26.440 RESID 166 (L): H 7.941 7.941 8.358 -0.417 RESID 167 (V): N 118.927 118.927 122.257 -3.330 RESID 167 (V): HA 5.107 5.107 3.883 1.224 RESID 167 (V): CA 59.619 59.619 63.593 -3.974 RESID 167 (V): CB 33.215 33.215 32.003 1.212 RESID 167 (V): H 8.115 8.115 8.280 -0.165 RESID 168 (G): N 119.014 119.014 106.980 12.034 RESID 168 (G): CA 59.771 59.771 44.934 14.836 RESID 168 (G): H 8.838 8.838 8.168 0.670 RESID 169 (E): N 122.073 122.073 120.132 1.941 RESID 169 (E): HA 5.061 5.061 4.757 0.304 RESID 169 (E): CA 56.454 56.454 53.481 2.973 RESID 169 (E): CB 30.486 30.486 29.719 0.767 RESID 169 (E): H 7.482 7.482 8.164 -0.682 RESID 170 (P): HA 4.167 4.167 4.428 -0.261 RESID 170 (P): CA 55.799 55.799 63.676 -7.877 RESID 170 (P): CB 39.827 39.827 32.497 7.330 RESID 171 (S): N 112.386 112.386 115.414 -3.028 RESID 171 (S): HA 4.628 4.628 5.143 -0.515 RESID 171 (S): CA 60.236 60.236 58.350 1.886 RESID 171 (S): CB 71.378 71.378 64.406 6.972 RESID 171 (S): H 7.505 7.505 7.476 0.029 RESID 172 (I): N 122.317 122.317 120.799 1.518 RESID 172 (I): HA 4.349 4.349 4.584 -0.235 RESID 172 (I): CA 55.595 55.595 59.717 -4.122 RESID 172 (I): CB 31.046 31.046 41.333 -10.287 RESID 172 (I): H 8.193 8.193 9.005 -0.812 RESID 173 (Y): N 120.625 120.625 118.497 2.128 RESID 173 (Y): HA 3.650 3.650 5.570 -1.920 RESID 173 (Y): CA 61.902 61.902 53.667 8.235 RESID 173 (Y): CB 70.020 70.020 39.024 30.996 RESID 173 (Y): H 8.095 8.095 8.094 0.001 RESID 174 (C): HA 4.533 4.533 4.295 0.238 RESID 174 (C): CA 62.548 62.548 59.993 2.555 RESID 174 (C): CB 32.752 32.752 24.729 8.023 RESID 175 (T): N 114.669 114.669 122.888 -8.219 RESID 175 (T): HA 4.223 4.223 4.582 -0.359 RESID 175 (T): CA 58.983 58.983 60.849 -1.866 RESID 175 (T): CB 41.193 41.193 68.705 -27.512 RESID 175 (T): H 7.777 7.777 8.280 -0.503 RESID 176 (S): N 123.284 123.284 122.770 0.514 RESID 176 (S): HA 5.400 5.400 4.496 0.904 RESID 176 (S): CA 53.750 53.750 59.724 -5.974 RESID 176 (S): CB 41.230 41.230 63.563 -22.334 RESID 176 (S): H 8.627 8.627 8.045 0.582 RESID 177 (N): N 126.182 126.182 119.245 6.937 RESID 177 (N): HA 5.188 5.188 4.430 0.758 RESID 177 (N): CA 52.124 52.124 55.014 -2.890 RESID 177 (N): CB 44.956 44.956 38.653 6.303 RESID 177 (N): H 9.319 9.319 8.084 1.235 RESID 178 (D): N 127.283 127.283 118.828 8.455 RESID 178 (D): HA 3.389 3.389 4.687 -1.298 RESID 178 (D): CA 57.272 57.272 54.349 2.923 RESID 178 (D): CB 30.650 30.650 41.260 -10.610 RESID 178 (D): H 8.514 8.514 7.557 0.957 RESID 179 (D): N 127.152 127.152 124.874 2.278 RESID 179 (D): HA 3.845 3.845 4.205 -0.360 RESID 179 (D): CA 60.860 60.860 56.950 3.910 RESID 179 (D): CB 40.141 40.141 39.921 0.220 RESID 179 (D): H 8.021 8.021 8.731 -0.710 RESID 180 (Q): HA 4.973 4.973 4.477 0.496 RESID 180 (Q): CA 62.319 62.319 54.972 7.347 RESID 180 (Q): CB 32.671 32.671 29.996 2.675 RESID 181 (V): N 115.047 115.047 121.414 -6.367 RESID 181 (V): HA 4.488 4.488 3.885 0.603 RESID 181 (V): CA 57.844 57.844 64.221 -6.377 RESID 181 (V): CB 48.058 48.058 32.042 16.016 RESID 181 (V): H 7.774 7.774 8.617 -0.843 RESID 182 (G): N 107.067 107.067 105.532 1.535 RESID 182 (G): CA 43.868 43.868 44.703 -0.835 RESID 182 (G): H 8.198 8.198 7.676 0.522 RESID 183 (I): N 117.481 117.481 114.996 2.485 RESID 183 (I): HA 4.136 4.136 4.747 -0.611 RESID 183 (I): CA 54.404 54.404 58.514 -4.110 RESID 183 (I): CB 40.810 40.810 42.011 -1.200 RESID 183 (I): H 7.996 7.996 7.347 0.649 RESID 184 (W): HA 3.050 3.050 4.949 -1.899 RESID 184 (W): CA 60.560 60.560 58.039 2.521 RESID 184 (W): CB 28.607 28.607 30.244 -1.637 RESID 185 (S): HA 4.185 4.185 4.337 -0.152 RESID 185 (S): CA 62.568 62.568 60.635 1.933 RESID 185 (S): CB 32.022 32.022 63.511 -31.488 RESID 186 (G): N 116.001 116.001 107.679 8.322 RESID 186 (G): CA 61.916 61.916 44.627 17.289 RESID 186 (G): H 7.981 7.981 7.751 0.230 RESID 187 (P): HA 4.606 4.606 4.284 0.323 RESID 187 (P): CA 58.514 58.514 62.850 -4.336 RESID 187 (P): CB 41.515 41.515 32.379 9.136 RESID 188 (A): N 121.347 121.347 124.461 -3.114 RESID 188 (A): HA 4.042 4.042 3.671 0.371 RESID 188 (A): CA 63.212 63.212 51.015 12.197 RESID 188 (A): CB 68.710 68.710 17.684 51.026 RESID 188 (A): H 8.048 8.048 7.999 0.049 RESID 189 (P): HA 4.013 4.013 4.298 -0.285 RESID 189 (P): CA 55.113 55.113 62.985 -7.872 RESID 189 (P): CB 36.089 36.089 32.192 3.897 RESID 190 (Q): N 102.706 102.706 118.119 -15.413 RESID 190 (Q): CA 46.249 46.249 53.583 -7.334 RESID 190 (Q): H 7.051 7.051 7.898 -0.847 RESID 191 (C): N 118.446 118.446 121.701 -3.255 RESID 191 (C): HA 4.849 4.849 4.771 0.078 RESID 191 (C): CA 52.399 52.399 58.828 -6.429 RESID 191 (C): CB 43.613 43.613 24.616 18.997 RESID 191 (C): H 8.738 8.738 8.698 0.040 N HA C CA CB H RESID 115 (T): ----- -0.046 ----- -7.479 ----- ----- RESID 116 (E): 9.106 0.114 ----- -4.693 -9.658 -0.488 RESID 117 (T): 12.484 0.414 ----- -6.589 -34.267 0.499 RESID 118 (P): ----- 0.252 ----- -4.598 32.877 ----- RESID 119 (I): 0.394 -0.106 ----- 0.341 0.720 0.004 RESID 120 (C): -9.659 -0.865 ----- -3.188 4.447 -0.440 RESID 121 (D): -2.879 -0.298 ----- -0.306 -5.598 -0.506 RESID 123 (I): ----- 0.480 ----- 1.188 -4.068 ----- RESID 124 (P): ----- 0.151 ----- -9.813 ----- ----- RESID 125 (C): ----- -0.110 ----- 3.278 5.622 ----- RESID 126 (G): 17.631 ----- ----- 19.706 ----- 0.379 RESID 127 (L): -3.443 -0.706 ----- 2.487 -4.355 0.370 RESID 128 (P): ----- ----- ----- -14.942 ----- ----- RESID 129 (P): ----- 0.560 ----- -8.790 -1.435 ----- RESID 130 (T): 10.539 0.186 ----- -1.995 -35.079 0.824 RESID 131 (I): ----- 0.347 ----- ----- ----- 0.873 RESID 132 (T): 6.890 0.067 ----- -3.163 -37.611 0.204 RESID 133 (N): 9.414 -0.389 ----- 8.377 0.135 -0.592 RESID 134 (G): 18.245 ----- ----- 10.627 ----- 1.607 RESID 135 (D): ----- ----- ----- -8.233 ----- ----- RESID 136 (F): -5.232 0.087 ----- 4.605 -2.085 0.500 RESID 137 (I): -3.512 0.675 ----- -7.623 -8.661 -0.976 RESID 138 (S): 5.209 -0.560 ----- -0.027 -24.553 -0.063 RESID 139 (T): -0.561 ----- ----- -19.935 ----- 0.242 RESID 140 (N): -0.955 -0.406 ----- 7.390 24.897 0.168 RESID 141 (R): -3.705 2.079 ----- -3.958 1.733 -0.351 RESID 142 (E): 2.879 0.100 ----- 3.718 9.163 1.255 RESID 143 (N): -2.207 0.476 ----- 1.094 -3.467 -0.849 RESID 144 (F): -1.499 0.602 ----- -0.160 3.312 0.151 RESID 145 (H): -6.180 ----- ----- ----- 35.990 0.306 RESID 146 (Y): -7.512 1.401 ----- -6.079 3.367 1.203 RESID 147 (G): 6.509 ----- ----- 18.803 ----- 0.549 RESID 148 (S): 8.477 -0.340 ----- -0.354 -32.539 0.666 RESID 149 (V): -7.525 ----- ----- -16.830 ----- 0.576 RESID 150 (V): -4.452 0.331 ----- -2.926 6.365 -1.258 RESID 151 (T): -2.614 -0.158 ----- -8.522 -37.431 1.191 RESID 152 (Y): 0.797 -0.146 ----- -1.386 2.597 -0.380 RESID 153 (R): 7.501 -0.381 ----- 6.031 4.795 0.879 RESID 154 (C): -3.350 ----- ----- -15.151 ----- -0.296 RESID 155 (N): -5.707 -0.069 ----- 5.051 25.796 -0.082 RESID 156 (P): ----- -0.026 ----- -5.029 31.889 ----- RESID 157 (G): 8.444 ----- ----- 11.389 ----- -0.100 RESID 158 (S): 1.793 0.751 ----- -8.834 -39.192 -0.554 RESID 159 (G): 10.318 ----- ----- 16.198 ----- 1.083 RESID 160 (G): 20.365 ----- ----- 10.168 ----- -0.002 RESID 161 (R): 7.546 0.145 ----- 4.961 8.780 1.459 RESID 162 (K): -3.642 -0.158 ----- 5.227 5.928 -0.427 RESID 163 (V): -0.382 0.103 ----- -5.617 31.273 -0.351 RESID 164 (F): ----- ----- ----- -9.741 ----- ----- RESID 165 (E): 2.465 ----- ----- ----- ----- 0.085 RESID 166 (L): -9.153 0.154 ----- 5.481 26.440 -0.417 RESID 167 (V): -3.330 1.224 ----- -3.974 1.212 -0.165 RESID 168 (G): 12.034 ----- ----- 14.836 ----- 0.670 RESID 169 (E): 1.941 0.304 ----- 2.973 0.767 -0.682 RESID 170 (P): ----- -0.261 ----- -7.877 7.330 ----- RESID 171 (S): -3.028 -0.515 ----- 1.886 6.972 0.029 RESID 172 (I): 1.518 -0.235 ----- -4.122 -10.287 -0.812 RESID 173 (Y): 2.128 -1.920 ----- 8.235 30.996 0.001 RESID 174 (C): ----- 0.238 ----- 2.555 8.023 ----- RESID 175 (T): -8.219 -0.359 ----- -1.866 -27.512 -0.503 RESID 176 (S): 0.514 0.904 ----- -5.974 -22.334 0.582 RESID 177 (N): 6.937 0.758 ----- -2.890 6.303 1.235 RESID 178 (D): 8.455 -1.298 ----- 2.923 -10.610 0.957 RESID 179 (D): 2.278 -0.360 ----- 3.910 0.220 -0.710 RESID 180 (Q): ----- 0.496 ----- 7.347 2.675 ----- RESID 181 (V): -6.367 0.603 ----- -6.377 16.016 -0.843 RESID 182 (G): 1.535 ----- ----- -0.835 ----- 0.522 RESID 183 (I): 2.485 -0.611 ----- -4.110 -1.200 0.649 RESID 184 (W): ----- -1.899 ----- 2.521 -1.637 ----- RESID 185 (S): ----- -0.152 ----- 1.933 -31.488 ----- RESID 186 (G): 8.322 ----- ----- 17.289 ----- 0.230 RESID 187 (P): ----- 0.323 ----- -4.336 9.136 ----- RESID 188 (A): -3.114 0.371 ----- 12.197 51.026 0.049 RESID 189 (P): ----- -0.285 ----- -7.872 3.897 ----- RESID 190 (Q): -15.413 ----- ----- -7.334 ----- -0.847 RESID 191 (C): -3.255 0.078 ----- -6.429 18.997 0.040 DATA CS_STAT_INFO N RMS: 7.467 ppm Count: 58 Average Difference: -1.522 +/- 7.374 ppm DATA CS_STAT_INFO HA RMS: 0.647 ppm Count: 61 Average Difference: -0.028 +/- 0.652 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: 8.119 ppm Count: 74 Average Difference: 0.402 +/- 8.164 ppm DATA CS_STAT_INFO CB RMS: 20.005 ppm Count: 57 Average Difference: -0.401 +/- 20.179 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 59 Average Difference: -0.124 +/- 0.676 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.467 -0.187 RESID 114 (D): CA 52.380 52.380 56.678 -4.298 RESID 114 (D): CB 19.100 19.100 40.505 -21.405 RESID 115 (T): HA 4.133 4.133 4.469 -0.336 RESID 115 (T): CA 57.124 57.124 61.279 -4.155 RESID 116 (E): N 125.215 125.215 117.719 7.496 RESID 116 (E): HA 4.324 4.324 4.206 0.118 RESID 116 (E): CA 52.161 52.161 57.091 -4.930 RESID 116 (E): CB 19.413 19.413 28.370 -8.957 RESID 116 (E): H 8.173 8.173 8.647 -0.474 RESID 117 (T): N 121.346 121.346 110.411 10.935 RESID 117 (T): HA 4.307 4.307 3.938 0.369 RESID 117 (T): CA 55.836 55.836 62.441 -6.605 RESID 117 (T): CB 34.041 34.041 68.293 -34.252 RESID 117 (T): H 8.239 8.239 7.761 0.478 RESID 118 (P): HA 4.714 4.714 4.421 0.293 RESID 118 (P): CA 57.765 57.765 62.672 -4.907 RESID 118 (P): CB 65.416 65.416 32.276 33.140 RESID 119 (I): N 122.073 122.073 121.946 0.127 RESID 119 (I): HA 4.088 4.088 4.113 -0.025 RESID 119 (I): CA 60.668 60.668 60.454 0.214 RESID 119 (I): CB 40.844 40.844 39.770 1.075 RESID 119 (I): H 8.237 8.237 8.217 0.020 RESID 120 (C): N 118.202 118.202 127.034 -8.832 RESID 120 (C): HA 4.191 4.191 5.098 -0.907 RESID 120 (C): CA 55.794 55.794 58.919 -3.125 RESID 120 (C): CB 30.674 30.674 26.666 4.008 RESID 120 (C): H 8.388 8.388 8.507 -0.119 RESID 121 (D): N 122.076 122.076 123.493 -1.417 RESID 121 (D): HA 4.689 4.689 5.035 -0.346 RESID 121 (D): CA 52.346 52.346 52.612 -0.266 RESID 121 (D): CB 38.108 38.108 44.119 -6.011 RESID 121 (D): H 8.567 8.567 8.865 -0.298 RESID 123 (I): HA 4.448 4.448 4.074 0.374 RESID 123 (I): CA 61.859 61.859 60.590 1.270 RESID 123 (I): CB 32.667 32.667 37.114 -4.447 RESID 124 (P): HA 4.657 4.657 4.740 -0.083 RESID 124 (P): CA 53.080 53.080 61.982 -8.902 RESID 125 (C): HA 4.245 4.245 4.686 -0.441 RESID 125 (C): CA 61.934 61.934 57.128 4.806 RESID 125 (C): CB 31.233 31.233 27.430 3.803 RESID 126 (G): N 125.589 125.589 111.544 14.045 RESID 126 (G): CA 64.666 64.666 45.787 18.879 RESID 126 (G): H 8.097 8.097 8.136 -0.039 RESID 127 (L): N 119.407 119.407 121.259 -1.852 RESID 127 (L): HA 3.929 3.929 4.801 -0.872 RESID 127 (L): CA 55.727 55.727 52.901 2.826 RESID 127 (L): CB 36.669 36.669 43.772 -7.103 RESID 127 (L): H 8.847 8.847 8.032 0.815 RESID 128 (P): CA 46.894 46.894 60.808 -13.914 RESID 129 (P): HA 4.951 4.951 4.363 0.588 RESID 129 (P): CA 54.412 54.412 62.944 -8.532 RESID 129 (P): CB 30.569 30.569 31.904 -1.335 RESID 130 (T): N 122.882 122.882 117.706 5.176 RESID 130 (T): HA 4.570 4.570 4.384 0.186 RESID 130 (T): CA 59.239 59.239 62.326 -3.087 RESID 130 (T): CB 34.719 34.719 69.389 -34.670 RESID 130 (T): H 8.832 8.832 8.140 0.692 RESID 131 (I): HA 4.568 4.568 3.687 0.881 RESID 131 (I): H 8.942 8.942 8.550 0.392 RESID 132 (T): N 126.918 126.918 121.001 5.917 RESID 132 (T): HA 4.089 4.089 4.061 0.028 RESID 132 (T): CA 62.464 62.464 65.212 -2.748 RESID 132 (T): CB 31.316 31.316 69.027 -37.711 RESID 132 (T): H 8.677 8.677 8.581 0.096 RESID 133 (N): N 126.685 126.685 117.285 9.400 RESID 133 (N): HA 4.058 4.058 4.659 -0.601 RESID 133 (N): CA 62.603 62.603 53.412 9.191 RESID 133 (N): CB 38.834 38.834 39.285 -0.451 RESID 133 (N): H 7.789 7.789 8.392 -0.603 RESID 134 (G): N 123.283 123.283 107.068 16.215 RESID 134 (G): CA 55.828 55.828 44.526 11.302 RESID 134 (G): H 9.291 9.291 7.480 1.811 RESID 135 (D): CA 44.886 44.886 55.614 -10.727 RESID 136 (F): N 109.960 109.960 112.765 -2.805 RESID 136 (F): HA 4.864 4.864 4.747 0.117 RESID 136 (F): CA 60.603 60.603 56.211 4.392 RESID 136 (F): CB 38.328 38.328 41.491 -3.163 RESID 136 (F): H 8.019 8.019 7.063 0.956 RESID 137 (I): N 117.701 117.701 120.934 -3.233 RESID 137 (I): HA 4.524 4.524 3.812 0.712 RESID 137 (I): CA 55.782 55.782 63.229 -7.447 RESID 137 (I): CB 29.930 29.930 37.035 -7.105 RESID 137 (I): H 7.723 7.723 8.869 -1.146 RESID 138 (S): N 120.366 120.366 113.818 6.548 RESID 138 (S): HA 3.838 3.838 4.345 -0.507 RESID 138 (S): CA 59.292 59.292 58.439 0.853 RESID 138 (S): CB 39.432 39.432 64.370 -24.938 RESID 138 (S): H 8.288 8.288 8.313 -0.025 RESID 139 (T): N 117.482 117.482 119.092 -1.610 RESID 139 (T): CA 44.394 44.394 64.568 -20.174 RESID 139 (T): H 8.645 8.645 8.515 0.130 RESID 140 (N): N 117.508 117.508 118.909 -1.401 RESID 140 (N): HA 4.340 4.340 4.857 -0.517 RESID 140 (N): CA 60.556 60.556 51.328 9.228 RESID 140 (N): CB 64.053 64.053 39.876 24.177 RESID 140 (N): H 8.311 8.311 7.814 0.497 RESID 141 (R): N 119.664 119.664 119.488 0.176 RESID 141 (R): HA 5.788 5.788 4.045 1.743 RESID 141 (R): CA 54.325 54.325 58.508 -4.183 RESID 141 (R): CB 32.721 32.721 30.853 1.868 RESID 141 (R): H 8.085 8.085 8.665 -0.580 RESID 142 (E): N 119.014 119.014 115.663 3.351 RESID 142 (E): HA 4.797 4.797 4.469 0.328 RESID 142 (E): CA 59.257 59.257 55.460 3.797 RESID 142 (E): CB 40.878 40.878 31.700 9.178 RESID 142 (E): H 9.033 9.033 7.822 1.211 RESID 143 (N): N 117.963 117.963 119.430 -1.467 RESID 143 (N): HA 5.178 5.178 4.612 0.566 RESID 143 (N): CA 53.755 53.755 52.553 1.202 RESID 143 (N): CB 36.757 36.757 39.519 -2.762 RESID 143 (N): H 7.736 7.736 8.561 -0.825 RESID 144 (F): N 118.461 118.461 119.292 -0.831 RESID 144 (F): HA 5.370 5.370 4.255 1.115 RESID 144 (F): CA 56.974 56.974 61.739 -4.765 RESID 144 (F): CB 43.613 43.613 39.253 4.360 RESID 144 (F): H 8.377 8.377 8.664 -0.287 RESID 145 (H): N 113.596 113.596 112.948 0.648 RESID 145 (H): CB 65.989 65.989 32.145 33.844 RESID 145 (H): H 8.953 8.953 7.688 1.265 RESID 146 (Y): N 115.780 115.780 121.204 -5.424 RESID 146 (Y): HA 5.305 5.305 4.199 1.106 RESID 146 (Y): CA 53.135 53.135 60.390 -7.255 RESID 146 (Y): CB 41.928 41.928 38.933 2.995 RESID 146 (Y): H 8.633 8.633 8.073 0.560 RESID 147 (G): N 119.412 119.412 115.205 4.207 RESID 147 (G): CA 62.923 62.923 44.651 18.272 RESID 147 (G): H 8.421 8.421 7.855 0.566 RESID 148 (S): N 124.116 124.116 115.071 9.045 RESID 148 (S): HA 4.031 4.031 4.779 -0.748 RESID 148 (S): CA 57.857 57.857 57.831 0.025 RESID 148 (S): CB 31.971 31.971 65.619 -33.648 RESID 148 (S): H 8.009 8.009 7.442 0.567 RESID 149 (V): N 114.335 114.335 123.279 -8.944 RESID 149 (V): CA 43.615 43.615 60.169 -16.554 RESID 149 (V): H 8.809 8.809 8.714 0.095 RESID 150 (V): N 119.044 119.044 121.970 -2.926 RESID 150 (V): HA 4.801 4.801 4.419 0.382 RESID 150 (V): CA 56.455 56.455 60.024 -3.569 RESID 150 (V): CB 40.223 40.223 33.482 6.741 RESID 150 (V): H 7.992 7.992 9.021 -1.029 RESID 151 (T): N 119.651 119.651 121.679 -2.028 RESID 151 (T): HA 4.788 4.788 4.854 -0.066 RESID 151 (T): CA 53.063 53.063 61.483 -8.421 RESID 151 (T): CB 33.355 33.355 70.094 -36.739 RESID 151 (T): H 9.504 9.504 8.482 1.022 RESID 152 (Y): N 126.372 126.372 127.020 -0.648 RESID 152 (Y): HA 4.642 4.642 4.583 0.059 RESID 152 (Y): CA 56.466 56.466 58.574 -2.108 RESID 152 (Y): CB 42.925 42.925 39.876 3.049 RESID 152 (Y): H 8.301 8.301 9.007 -0.706 RESID 153 (R): N 130.425 130.425 121.656 8.769 RESID 153 (R): HA 4.244 4.244 4.752 -0.508 RESID 153 (R): CA 60.698 60.698 54.721 5.978 RESID 153 (R): CB 38.044 38.044 32.932 5.112 RESID 153 (R): H 9.554 9.554 8.743 0.811 RESID 154 (C): N 116.505 116.505 119.707 -3.202 RESID 154 (C): CA 42.932 42.932 57.750 -14.818 RESID 154 (C): H 8.374 8.374 8.636 -0.262 RESID 155 (N): N 116.745 116.745 121.893 -5.148 RESID 155 (N): HA 4.559 4.559 5.081 -0.522 RESID 155 (N): CA 57.875 57.875 51.141 6.734 RESID 155 (N): CB 64.014 64.014 39.072 24.942 RESID 155 (N): H 8.568 8.568 8.499 0.069 RESID 156 (P): HA 4.409 4.409 4.518 -0.109 RESID 156 (P): CA 59.214 59.214 63.237 -4.023 RESID 156 (P): CB 64.008 64.008 32.357 31.651 RESID 157 (G): N 115.269 115.269 111.792 3.477 RESID 157 (G): CA 56.889 56.889 46.665 10.224 RESID 157 (G): H 7.846 7.846 9.121 -1.275 RESID 158 (S): N 121.965 121.965 114.627 7.338 RESID 158 (S): HA 5.110 5.110 4.531 0.579 RESID 158 (S): CA 51.534 51.534 58.508 -6.974 RESID 158 (S): CB 24.477 24.477 64.404 -39.927 RESID 158 (S): H 8.203 8.203 8.024 0.179 RESID 159 (G): N 117.475 117.475 109.455 8.020 RESID 159 (G): CA 61.271 61.271 45.144 16.127 RESID 159 (G): H 9.325 9.325 7.988 1.337 RESID 160 (G): N 127.470 127.470 107.489 19.981 RESID 160 (G): CA 55.234 55.234 44.679 10.555 RESID 160 (G): H 8.279 8.279 7.609 0.670 RESID 161 (R): N 126.446 126.446 120.640 5.806 RESID 161 (R): HA 4.833 4.833 4.327 0.506 RESID 161 (R): CA 59.953 59.953 55.776 4.177 RESID 161 (R): CB 42.214 42.214 30.876 11.338 RESID 161 (R): H 9.202 9.202 7.803 1.399 RESID 162 (K): N 118.446 118.446 127.556 -9.110 RESID 162 (K): HA 4.379 4.379 4.304 0.075 RESID 162 (K): CA 61.152 61.152 56.370 4.782 RESID 162 (K): CB 39.464 39.464 32.419 7.045 RESID 162 (K): H 7.933 7.933 8.577 -0.644 RESID 163 (V): N 121.345 121.345 120.481 0.864 RESID 163 (V): HA 4.480 4.480 4.100 0.380 RESID 163 (V): CA 56.460 56.460 60.797 -4.337 RESID 163 (V): CB 63.736 63.736 31.671 32.065 RESID 163 (V): H 8.292 8.292 8.225 0.067 RESID 164 (F): CA 47.422 47.422 57.123 -9.700 RESID 165 (E): N 126.364 126.364 121.092 5.272 RESID 165 (E): H 8.647 8.647 8.693 -0.046 RESID 166 (L): N 114.568 114.568 123.680 -9.112 RESID 166 (L): HA 4.654 4.654 4.776 -0.122 RESID 166 (L): CA 59.507 59.507 53.394 6.113 RESID 166 (L): CB 71.063 71.063 45.173 25.890 RESID 166 (L): H 7.941 7.941 8.385 -0.444 RESID 167 (V): N 118.927 118.927 123.415 -4.488 RESID 167 (V): HA 5.107 5.107 4.080 1.027 RESID 167 (V): CA 59.619 59.619 62.966 -3.347 RESID 167 (V): CB 33.215 33.215 31.992 1.223 RESID 167 (V): H 8.115 8.115 8.047 0.068 RESID 168 (G): N 119.014 119.014 117.199 1.815 RESID 168 (G): CA 59.771 59.771 46.178 13.593 RESID 168 (G): H 8.838 8.838 8.868 -0.030 RESID 169 (E): N 122.073 122.073 120.229 1.844 RESID 169 (E): HA 5.061 5.061 4.692 0.369 RESID 169 (E): CA 56.454 56.454 52.775 3.679 RESID 169 (E): CB 30.486 30.486 30.916 -0.430 RESID 169 (E): H 7.482 7.482 7.871 -0.389 RESID 170 (P): HA 4.167 4.167 4.464 -0.297 RESID 170 (P): CA 55.799 55.799 63.863 -8.064 RESID 170 (P): CB 39.827 39.827 32.557 7.270 RESID 171 (S): N 112.386 112.386 115.255 -2.869 RESID 171 (S): HA 4.628 4.628 5.413 -0.785 RESID 171 (S): CA 60.236 60.236 56.770 3.466 RESID 171 (S): CB 71.378 71.378 64.602 6.776 RESID 171 (S): H 7.505 7.505 7.807 -0.302 RESID 172 (I): N 122.317 122.317 121.960 0.357 RESID 172 (I): HA 4.349 4.349 4.942 -0.593 RESID 172 (I): CA 55.595 55.595 59.209 -3.614 RESID 172 (I): CB 31.046 31.046 41.482 -10.436 RESID 172 (I): H 8.193 8.193 8.829 -0.636 RESID 173 (Y): N 120.625 120.625 117.109 3.516 RESID 173 (Y): HA 3.650 3.650 5.566 -1.916 RESID 173 (Y): CA 61.902 61.902 55.120 6.782 RESID 173 (Y): CB 70.020 70.020 40.270 29.750 RESID 173 (Y): H 8.095 8.095 7.776 0.319 RESID 174 (C): HA 4.533 4.533 3.864 0.669 RESID 174 (C): CA 62.548 62.548 59.650 2.898 RESID 174 (C): CB 32.752 32.752 24.704 8.048 RESID 175 (T): N 114.669 114.669 120.237 -5.568 RESID 175 (T): HA 4.223 4.223 4.842 -0.619 RESID 175 (T): CA 58.983 58.983 62.270 -3.287 RESID 175 (T): CB 41.193 41.193 69.315 -28.122 RESID 175 (T): H 7.777 7.777 8.025 -0.248 RESID 176 (S): N 123.284 123.284 118.816 4.468 RESID 176 (S): HA 5.400 5.400 4.471 0.929 RESID 176 (S): CA 53.750 53.750 61.207 -7.457 RESID 176 (S): CB 41.230 41.230 62.497 -21.267 RESID 176 (S): H 8.627 8.627 7.996 0.631 RESID 177 (N): N 126.182 126.182 119.124 7.058 RESID 177 (N): HA 5.188 5.188 4.407 0.781 RESID 177 (N): CA 52.124 52.124 55.591 -3.467 RESID 177 (N): CB 44.956 44.956 38.473 6.483 RESID 177 (N): H 9.319 9.319 8.657 0.662 RESID 178 (D): N 127.283 127.283 118.502 8.781 RESID 178 (D): HA 3.389 3.389 4.697 -1.308 RESID 178 (D): CA 57.272 57.272 54.839 2.433 RESID 178 (D): CB 30.650 30.650 41.313 -10.663 RESID 178 (D): H 8.514 8.514 7.799 0.715 RESID 179 (D): N 127.152 127.152 122.260 4.892 RESID 179 (D): HA 3.845 3.845 4.748 -0.903 RESID 179 (D): CA 60.860 60.860 54.168 6.692 RESID 179 (D): CB 40.141 40.141 41.084 -0.943 RESID 179 (D): H 8.021 8.021 8.208 -0.187 RESID 180 (Q): HA 4.973 4.973 3.979 0.994 RESID 180 (Q): CA 62.319 62.319 56.364 5.955 RESID 180 (Q): CB 32.671 32.671 28.816 3.855 RESID 181 (V): N 115.047 115.047 119.669 -4.622 RESID 181 (V): HA 4.488 4.488 4.560 -0.072 RESID 181 (V): CA 57.844 57.844 61.285 -3.441 RESID 181 (V): CB 48.058 48.058 33.032 15.026 RESID 181 (V): H 7.774 7.774 8.368 -0.594 RESID 182 (G): N 107.067 107.067 114.665 -7.598 RESID 182 (G): CA 43.868 43.868 45.604 -1.736 RESID 182 (G): H 8.198 8.198 8.661 -0.463 RESID 183 (I): N 117.481 117.481 113.157 4.324 RESID 183 (I): HA 4.136 4.136 4.629 -0.493 RESID 183 (I): CA 54.404 54.404 58.190 -3.786 RESID 183 (I): CB 40.810 40.810 41.107 -0.297 RESID 183 (I): H 7.996 7.996 7.095 0.901 RESID 184 (W): HA 3.050 3.050 4.908 -1.858 RESID 184 (W): CA 60.560 60.560 58.241 2.319 RESID 184 (W): CB 28.607 28.607 30.482 -1.875 RESID 185 (S): HA 4.185 4.185 4.125 0.060 RESID 185 (S): CA 62.568 62.568 59.842 2.726 RESID 185 (S): CB 32.022 32.022 62.984 -30.962 RESID 186 (G): N 116.001 116.001 108.116 7.885 RESID 186 (G): CA 61.916 61.916 44.243 17.673 RESID 186 (G): H 7.981 7.981 7.634 0.347 RESID 187 (P): HA 4.606 4.606 4.313 0.293 RESID 187 (P): CA 58.514 58.514 62.814 -4.300 RESID 187 (P): CB 41.515 41.515 32.424 9.091 RESID 188 (A): N 121.347 121.347 125.018 -3.671 RESID 188 (A): HA 4.042 4.042 3.901 0.141 RESID 188 (A): CA 63.212 63.212 50.818 12.395 RESID 188 (A): CB 68.710 68.710 17.544 51.166 RESID 188 (A): H 8.048 8.048 8.040 0.008 RESID 189 (P): HA 4.013 4.013 4.288 -0.275 RESID 189 (P): CA 55.113 55.113 62.836 -7.723 RESID 189 (P): CB 36.089 36.089 32.446 3.643 RESID 190 (Q): N 102.706 102.706 118.746 -16.040 RESID 190 (Q): CA 46.249 46.249 53.577 -7.328 RESID 190 (Q): H 7.051 7.051 8.182 -1.131 RESID 191 (C): N 118.446 118.446 122.743 -4.297 RESID 191 (C): HA 4.849 4.849 4.796 0.053 RESID 191 (C): CA 52.399 52.399 59.818 -7.419 RESID 191 (C): CB 43.613 43.613 24.300 19.313 RESID 191 (C): H 8.738 8.738 8.731 0.007 N HA C CA CB H RESID 115 (T): ----- -0.336 ----- -4.155 ----- ----- RESID 116 (E): 7.496 0.118 ----- -4.930 -8.957 -0.474 RESID 117 (T): 10.935 0.369 ----- -6.605 -34.252 0.478 RESID 118 (P): ----- 0.293 ----- -4.907 33.140 ----- RESID 119 (I): 0.127 -0.025 ----- 0.214 1.075 0.020 RESID 120 (C): -8.832 -0.907 ----- -3.125 4.008 -0.119 RESID 121 (D): -1.417 -0.346 ----- -0.266 -6.011 -0.298 RESID 123 (I): ----- 0.374 ----- 1.270 -4.447 ----- RESID 124 (P): ----- -0.083 ----- -8.902 ----- ----- RESID 125 (C): ----- -0.441 ----- 4.806 3.803 ----- RESID 126 (G): 14.045 ----- ----- 18.879 ----- -0.039 RESID 127 (L): -1.852 -0.872 ----- 2.826 -7.103 0.815 RESID 128 (P): ----- ----- ----- -13.914 ----- ----- RESID 129 (P): ----- 0.588 ----- -8.532 -1.335 ----- RESID 130 (T): 5.176 0.186 ----- -3.087 -34.670 0.692 RESID 131 (I): ----- 0.881 ----- ----- ----- 0.392 RESID 132 (T): 5.917 0.028 ----- -2.748 -37.711 0.096 RESID 133 (N): 9.400 -0.601 ----- 9.191 -0.451 -0.603 RESID 134 (G): 16.215 ----- ----- 11.302 ----- 1.811 RESID 135 (D): ----- ----- ----- -10.727 ----- ----- RESID 136 (F): -2.805 0.117 ----- 4.392 -3.163 0.956 RESID 137 (I): -3.233 0.712 ----- -7.447 -7.105 -1.146 RESID 138 (S): 6.548 -0.507 ----- 0.853 -24.938 -0.025 RESID 139 (T): -1.610 ----- ----- -20.174 ----- 0.130 RESID 140 (N): -1.401 -0.517 ----- 9.228 24.177 0.497 RESID 141 (R): 0.176 1.743 ----- -4.183 1.868 -0.580 RESID 142 (E): 3.351 0.328 ----- 3.797 9.178 1.211 RESID 143 (N): -1.467 0.566 ----- 1.202 -2.762 -0.825 RESID 144 (F): -0.831 1.115 ----- -4.765 4.360 -0.287 RESID 145 (H): 0.648 ----- ----- ----- 33.844 1.265 RESID 146 (Y): -5.424 1.106 ----- -7.255 2.995 0.560 RESID 147 (G): 4.207 ----- ----- 18.272 ----- 0.566 RESID 148 (S): 9.045 -0.748 ----- 0.025 -33.648 0.567 RESID 149 (V): -8.944 ----- ----- -16.554 ----- 0.095 RESID 150 (V): -2.926 0.382 ----- -3.569 6.741 -1.029 RESID 151 (T): -2.028 -0.066 ----- -8.421 -36.739 1.022 RESID 152 (Y): -0.648 0.059 ----- -2.108 3.049 -0.706 RESID 153 (R): 8.769 -0.508 ----- 5.978 5.112 0.811 RESID 154 (C): -3.202 ----- ----- -14.818 ----- -0.262 RESID 155 (N): -5.148 -0.522 ----- 6.734 24.942 0.069 RESID 156 (P): ----- -0.109 ----- -4.023 31.651 ----- RESID 157 (G): 3.477 ----- ----- 10.224 ----- -1.275 RESID 158 (S): 7.338 0.579 ----- -6.974 -39.927 0.179 RESID 159 (G): 8.020 ----- ----- 16.127 ----- 1.337 RESID 160 (G): 19.981 ----- ----- 10.555 ----- 0.670 RESID 161 (R): 5.806 0.506 ----- 4.177 11.338 1.399 RESID 162 (K): -9.110 0.075 ----- 4.782 7.045 -0.644 RESID 163 (V): 0.864 0.380 ----- -4.337 32.065 0.067 RESID 164 (F): ----- ----- ----- -9.700 ----- ----- RESID 165 (E): 5.272 ----- ----- ----- ----- -0.046 RESID 166 (L): -9.112 -0.122 ----- 6.113 25.890 -0.444 RESID 167 (V): -4.488 1.027 ----- -3.347 1.223 0.068 RESID 168 (G): 1.815 ----- ----- 13.593 ----- -0.030 RESID 169 (E): 1.844 0.369 ----- 3.679 -0.430 -0.389 RESID 170 (P): ----- -0.297 ----- -8.064 7.270 ----- RESID 171 (S): -2.869 -0.785 ----- 3.466 6.776 -0.302 RESID 172 (I): 0.357 -0.593 ----- -3.614 -10.436 -0.636 RESID 173 (Y): 3.516 -1.916 ----- 6.782 29.750 0.319 RESID 174 (C): ----- 0.669 ----- 2.898 8.048 ----- RESID 175 (T): -5.568 -0.619 ----- -3.287 -28.122 -0.248 RESID 176 (S): 4.468 0.929 ----- -7.457 -21.267 0.631 RESID 177 (N): 7.058 0.781 ----- -3.467 6.483 0.662 RESID 178 (D): 8.781 -1.308 ----- 2.433 -10.663 0.715 RESID 179 (D): 4.892 -0.903 ----- 6.692 -0.943 -0.187 RESID 180 (Q): ----- 0.994 ----- 5.955 3.855 ----- RESID 181 (V): -4.622 -0.072 ----- -3.441 15.026 -0.594 RESID 182 (G): -7.598 ----- ----- -1.736 ----- -0.463 RESID 183 (I): 4.324 -0.493 ----- -3.786 -0.297 0.901 RESID 184 (W): ----- -1.858 ----- 2.319 -1.875 ----- RESID 185 (S): ----- 0.060 ----- 2.726 -30.962 ----- RESID 186 (G): 7.885 ----- ----- 17.673 ----- 0.347 RESID 187 (P): ----- 0.293 ----- -4.300 9.091 ----- RESID 188 (A): -3.671 0.141 ----- 12.395 51.166 0.008 RESID 189 (P): ----- -0.275 ----- -7.723 3.643 ----- RESID 190 (Q): -16.040 ----- ----- -7.328 ----- -1.131 RESID 191 (C): -4.297 0.053 ----- -7.419 19.313 0.007 DATA CS_STAT_INFO N RMS: 6.876 ppm Count: 58 Average Difference: -1.355 +/- 6.800 ppm DATA CS_STAT_INFO HA RMS: 0.688 ppm Count: 61 Average Difference: -0.007 +/- 0.694 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: 8.083 ppm Count: 74 Average Difference: 0.323 +/- 8.131 ppm DATA CS_STAT_INFO CB RMS: 19.919 ppm Count: 57 Average Difference: -0.321 +/- 20.094 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 59 Average Difference: -0.112 +/- 0.684 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.450 -0.170 RESID 114 (D): CA 52.380 52.380 56.592 -4.212 RESID 114 (D): CB 19.100 19.100 40.301 -21.201 RESID 115 (T): HA 4.133 4.133 4.426 -0.293 RESID 115 (T): CA 57.124 57.124 62.639 -5.514 RESID 116 (E): N 125.215 125.215 117.441 7.774 RESID 116 (E): HA 4.324 4.324 4.177 0.147 RESID 116 (E): CA 52.161 52.161 57.397 -5.236 RESID 116 (E): CB 19.413 19.413 28.872 -9.459 RESID 116 (E): H 8.173 8.173 8.647 -0.474 RESID 117 (T): N 121.346 121.346 107.522 13.824 RESID 117 (T): HA 4.307 4.307 3.880 0.427 RESID 117 (T): CA 55.836 55.836 63.073 -7.237 RESID 117 (T): CB 34.041 34.041 68.458 -34.417 RESID 117 (T): H 8.239 8.239 8.001 0.238 RESID 118 (P): HA 4.714 4.714 4.478 0.236 RESID 118 (P): CA 57.765 57.765 62.483 -4.718 RESID 118 (P): CB 65.416 65.416 32.702 32.714 RESID 119 (I): N 122.073 122.073 120.944 1.129 RESID 119 (I): HA 4.088 4.088 4.279 -0.191 RESID 119 (I): CA 60.668 60.668 59.475 1.193 RESID 119 (I): CB 40.844 40.844 39.581 1.263 RESID 119 (I): H 8.237 8.237 8.316 -0.079 RESID 120 (C): N 118.202 118.202 127.047 -8.845 RESID 120 (C): HA 4.191 4.191 4.694 -0.503 RESID 120 (C): CA 55.794 55.794 59.352 -3.558 RESID 120 (C): CB 30.674 30.674 26.755 3.919 RESID 120 (C): H 8.388 8.388 8.917 -0.529 RESID 121 (D): N 122.076 122.076 124.098 -2.022 RESID 121 (D): HA 4.689 4.689 5.012 -0.323 RESID 121 (D): CA 52.346 52.346 52.419 -0.073 RESID 121 (D): CB 38.108 38.108 43.954 -5.846 RESID 121 (D): H 8.567 8.567 8.714 -0.147 RESID 123 (I): HA 4.448 4.448 4.078 0.370 RESID 123 (I): CA 61.859 61.859 59.831 2.028 RESID 123 (I): CB 32.667 32.667 36.800 -4.133 RESID 124 (P): HA 4.657 4.657 4.446 0.211 RESID 124 (P): CA 53.080 53.080 62.532 -9.452 RESID 125 (C): HA 4.245 4.245 4.276 -0.031 RESID 125 (C): CA 61.934 61.934 59.212 2.723 RESID 125 (C): CB 31.233 31.233 27.212 4.021 RESID 126 (G): N 125.589 125.589 107.005 18.584 RESID 126 (G): CA 64.666 64.666 44.607 20.059 RESID 126 (G): H 8.097 8.097 7.611 0.486 RESID 127 (L): N 119.407 119.407 122.116 -2.709 RESID 127 (L): HA 3.929 3.929 4.532 -0.603 RESID 127 (L): CA 55.727 55.727 53.251 2.476 RESID 127 (L): CB 36.669 36.669 40.633 -3.964 RESID 127 (L): H 8.847 8.847 8.310 0.537 RESID 128 (P): CA 46.894 46.894 61.085 -14.191 RESID 129 (P): HA 4.951 4.951 4.378 0.573 RESID 129 (P): CA 54.412 54.412 63.109 -8.697 RESID 129 (P): CB 30.569 30.569 31.911 -1.342 RESID 130 (T): N 122.882 122.882 117.138 5.744 RESID 130 (T): HA 4.570 4.570 4.294 0.276 RESID 130 (T): CA 59.239 59.239 63.076 -3.837 RESID 130 (T): CB 34.719 34.719 69.240 -34.521 RESID 130 (T): H 8.832 8.832 8.172 0.660 RESID 131 (I): HA 4.568 4.568 3.766 0.802 RESID 131 (I): H 8.942 8.942 8.370 0.572 RESID 132 (T): N 126.918 126.918 120.685 6.233 RESID 132 (T): HA 4.089 4.089 3.966 0.123 RESID 132 (T): CA 62.464 62.464 65.074 -2.610 RESID 132 (T): CB 31.316 31.316 69.043 -37.727 RESID 132 (T): H 8.677 8.677 8.484 0.193 RESID 133 (N): N 126.685 126.685 118.136 8.549 RESID 133 (N): HA 4.058 4.058 4.323 -0.265 RESID 133 (N): CA 62.603 62.603 54.683 7.920 RESID 133 (N): CB 38.834 38.834 38.672 0.162 RESID 133 (N): H 7.789 7.789 8.408 -0.619 RESID 134 (G): N 123.283 123.283 105.707 17.576 RESID 134 (G): CA 55.828 55.828 45.048 10.780 RESID 134 (G): H 9.291 9.291 7.989 1.302 RESID 135 (D): CA 44.886 44.886 53.039 -8.153 RESID 136 (F): N 109.960 109.960 114.662 -4.702 RESID 136 (F): HA 4.864 4.864 4.858 0.006 RESID 136 (F): CA 60.603 60.603 56.264 4.340 RESID 136 (F): CB 38.328 38.328 40.567 -2.239 RESID 136 (F): H 8.019 8.019 7.549 0.470 RESID 137 (I): N 117.701 117.701 120.659 -2.958 RESID 137 (I): HA 4.524 4.524 3.950 0.574 RESID 137 (I): CA 55.782 55.782 63.398 -7.615 RESID 137 (I): CB 29.930 29.930 38.654 -8.724 RESID 137 (I): H 7.723 7.723 8.320 -0.597 RESID 138 (S): N 120.366 120.366 114.664 5.702 RESID 138 (S): HA 3.838 3.838 4.386 -0.548 RESID 138 (S): CA 59.292 59.292 58.804 0.488 RESID 138 (S): CB 39.432 39.432 64.126 -24.694 RESID 138 (S): H 8.288 8.288 8.216 0.072 RESID 139 (T): N 117.482 117.482 117.878 -0.396 RESID 139 (T): CA 44.394 44.394 63.685 -19.291 RESID 139 (T): H 8.645 8.645 8.647 -0.002 RESID 140 (N): N 117.508 117.508 120.823 -3.315 RESID 140 (N): HA 4.340 4.340 4.939 -0.599 RESID 140 (N): CA 60.556 60.556 52.853 7.702 RESID 140 (N): CB 64.053 64.053 39.906 24.147 RESID 140 (N): H 8.311 8.311 7.641 0.670 RESID 141 (R): N 119.664 119.664 122.353 -2.689 RESID 141 (R): HA 5.788 5.788 4.318 1.470 RESID 141 (R): CA 54.325 54.325 57.900 -3.575 RESID 141 (R): CB 32.721 32.721 30.721 2.001 RESID 141 (R): H 8.085 8.085 8.683 -0.598 RESID 142 (E): N 119.014 119.014 118.163 0.851 RESID 142 (E): HA 4.797 4.797 4.313 0.484 RESID 142 (E): CA 59.257 59.257 55.401 3.856 RESID 142 (E): CB 40.878 40.878 32.794 8.085 RESID 142 (E): H 9.033 9.033 7.835 1.198 RESID 143 (N): N 117.963 117.963 121.026 -3.063 RESID 143 (N): HA 5.178 5.178 4.807 0.371 RESID 143 (N): CA 53.755 53.755 52.767 0.989 RESID 143 (N): CB 36.757 36.757 39.204 -2.447 RESID 143 (N): H 7.736 7.736 8.529 -0.793 RESID 144 (F): N 118.461 118.461 118.738 -0.277 RESID 144 (F): HA 5.370 5.370 4.586 0.784 RESID 144 (F): CA 56.974 56.974 57.981 -1.007 RESID 144 (F): CB 43.613 43.613 40.104 3.509 RESID 144 (F): H 8.377 8.377 8.821 -0.444 RESID 145 (H): N 113.596 113.596 116.039 -2.443 RESID 145 (H): CB 65.989 65.989 32.929 33.060 RESID 145 (H): H 8.953 8.953 7.554 1.399 RESID 146 (Y): N 115.780 115.780 123.698 -7.918 RESID 146 (Y): HA 5.305 5.305 3.994 1.311 RESID 146 (Y): CA 53.135 53.135 59.752 -6.617 RESID 146 (Y): CB 41.928 41.928 38.554 3.374 RESID 146 (Y): H 8.633 8.633 8.085 0.548 RESID 147 (G): N 119.412 119.412 115.487 3.925 RESID 147 (G): CA 62.923 62.923 44.709 18.215 RESID 147 (G): H 8.421 8.421 7.915 0.506 RESID 148 (S): N 124.116 124.116 114.806 9.310 RESID 148 (S): HA 4.031 4.031 4.814 -0.783 RESID 148 (S): CA 57.857 57.857 57.281 0.576 RESID 148 (S): CB 31.971 31.971 66.107 -34.136 RESID 148 (S): H 8.009 8.009 7.489 0.520 RESID 149 (V): N 114.335 114.335 123.061 -8.726 RESID 149 (V): CA 43.615 43.615 60.198 -16.583 RESID 149 (V): H 8.809 8.809 8.548 0.261 RESID 150 (V): N 119.044 119.044 124.066 -5.022 RESID 150 (V): HA 4.801 4.801 4.595 0.206 RESID 150 (V): CA 56.455 56.455 59.855 -3.400 RESID 150 (V): CB 40.223 40.223 34.089 6.134 RESID 150 (V): H 7.992 7.992 8.661 -0.669 RESID 151 (T): N 119.651 119.651 122.654 -3.003 RESID 151 (T): HA 4.788 4.788 4.789 -0.001 RESID 151 (T): CA 53.063 53.063 61.336 -8.273 RESID 151 (T): CB 33.355 33.355 69.983 -36.628 RESID 151 (T): H 9.504 9.504 8.353 1.151 RESID 152 (Y): N 126.372 126.372 127.089 -0.717 RESID 152 (Y): HA 4.642 4.642 4.537 0.105 RESID 152 (Y): CA 56.466 56.466 59.020 -2.554 RESID 152 (Y): CB 42.925 42.925 39.108 3.817 RESID 152 (Y): H 8.301 8.301 8.784 -0.483 RESID 153 (R): N 130.425 130.425 121.627 8.798 RESID 153 (R): HA 4.244 4.244 4.616 -0.372 RESID 153 (R): CA 60.698 60.698 54.406 6.293 RESID 153 (R): CB 38.044 38.044 33.560 4.484 RESID 153 (R): H 9.554 9.554 8.517 1.037 RESID 154 (C): N 116.505 116.505 122.040 -5.535 RESID 154 (C): CA 42.932 42.932 58.537 -15.605 RESID 154 (C): H 8.374 8.374 8.716 -0.342 RESID 155 (N): N 116.745 116.745 124.843 -8.098 RESID 155 (N): HA 4.559 4.559 4.967 -0.408 RESID 155 (N): CA 57.875 57.875 51.191 6.684 RESID 155 (N): CB 64.014 64.014 39.617 24.397 RESID 155 (N): H 8.568 8.568 8.841 -0.273 RESID 156 (P): HA 4.409 4.409 4.466 -0.057 RESID 156 (P): CA 59.214 59.214 62.884 -3.670 RESID 156 (P): CB 64.008 64.008 32.756 31.252 RESID 157 (G): N 115.269 115.269 108.391 6.878 RESID 157 (G): CA 56.889 56.889 44.219 12.670 RESID 157 (G): H 7.846 7.846 8.393 -0.547 RESID 158 (S): N 121.965 121.965 113.782 8.183 RESID 158 (S): HA 5.110 5.110 4.316 0.794 RESID 158 (S): CA 51.534 51.534 58.947 -7.413 RESID 158 (S): CB 24.477 24.477 63.812 -39.335 RESID 158 (S): H 8.203 8.203 8.277 -0.074 RESID 159 (G): N 117.475 117.475 109.640 7.835 RESID 159 (G): CA 61.271 61.271 45.297 15.974 RESID 159 (G): H 9.325 9.325 8.810 0.515 RESID 160 (G): N 127.470 127.470 108.175 19.295 RESID 160 (G): CA 55.234 55.234 45.197 10.037 RESID 160 (G): H 8.279 8.279 8.029 0.250 RESID 161 (R): N 126.446 126.446 120.387 6.059 RESID 161 (R): HA 4.833 4.833 4.349 0.484 RESID 161 (R): CA 59.953 59.953 55.197 4.756 RESID 161 (R): CB 42.214 42.214 31.581 10.633 RESID 161 (R): H 9.202 9.202 7.561 1.641 RESID 162 (K): N 118.446 118.446 125.367 -6.921 RESID 162 (K): HA 4.379 4.379 4.290 0.089 RESID 162 (K): CA 61.152 61.152 56.095 5.057 RESID 162 (K): CB 39.464 39.464 31.795 7.669 RESID 162 (K): H 7.933 7.933 8.621 -0.688 RESID 163 (V): N 121.345 121.345 120.230 1.115 RESID 163 (V): HA 4.480 4.480 4.051 0.429 RESID 163 (V): CA 56.460 56.460 61.696 -5.236 RESID 163 (V): CB 63.736 63.736 32.290 31.446 RESID 163 (V): H 8.292 8.292 7.894 0.398 RESID 164 (F): CA 47.422 47.422 56.741 -9.319 RESID 165 (E): N 126.364 126.364 122.118 4.246 RESID 165 (E): H 8.647 8.647 8.741 -0.094 RESID 166 (L): N 114.568 114.568 122.488 -7.920 RESID 166 (L): HA 4.654 4.654 4.715 -0.061 RESID 166 (L): CA 59.507 59.507 53.320 6.187 RESID 166 (L): CB 71.063 71.063 44.627 26.436 RESID 166 (L): H 7.941 7.941 8.397 -0.456 RESID 167 (V): N 118.927 118.927 121.307 -2.380 RESID 167 (V): HA 5.107 5.107 3.845 1.262 RESID 167 (V): CA 59.619 59.619 64.448 -4.829 RESID 167 (V): CB 33.215 33.215 32.008 1.207 RESID 167 (V): H 8.115 8.115 8.503 -0.388 RESID 168 (G): N 119.014 119.014 105.479 13.535 RESID 168 (G): CA 59.771 59.771 44.737 15.034 RESID 168 (G): H 8.838 8.838 7.726 1.112 RESID 169 (E): N 122.073 122.073 121.660 0.413 RESID 169 (E): HA 5.061 5.061 4.928 0.133 RESID 169 (E): CA 56.454 56.454 52.773 3.681 RESID 169 (E): CB 30.486 30.486 30.472 0.014 RESID 169 (E): H 7.482 7.482 7.988 -0.506 RESID 170 (P): HA 4.167 4.167 4.506 -0.339 RESID 170 (P): CA 55.799 55.799 63.759 -7.960 RESID 170 (P): CB 39.827 39.827 32.502 7.325 RESID 171 (S): N 112.386 112.386 115.686 -3.300 RESID 171 (S): HA 4.628 4.628 5.051 -0.423 RESID 171 (S): CA 60.236 60.236 58.790 1.446 RESID 171 (S): CB 71.378 71.378 64.422 6.956 RESID 171 (S): H 7.505 7.505 7.748 -0.243 RESID 172 (I): N 122.317 122.317 120.828 1.489 RESID 172 (I): HA 4.349 4.349 5.029 -0.680 RESID 172 (I): CA 55.595 55.595 59.169 -3.575 RESID 172 (I): CB 31.046 31.046 41.720 -10.674 RESID 172 (I): H 8.193 8.193 8.684 -0.491 RESID 173 (Y): N 120.625 120.625 117.444 3.181 RESID 173 (Y): HA 3.650 3.650 5.305 -1.655 RESID 173 (Y): CA 61.902 61.902 55.215 6.687 RESID 173 (Y): CB 70.020 70.020 39.997 30.023 RESID 173 (Y): H 8.095 8.095 7.981 0.114 RESID 174 (C): HA 4.533 4.533 4.115 0.418 RESID 174 (C): CA 62.548 62.548 59.502 3.046 RESID 174 (C): CB 32.752 32.752 24.461 8.291 RESID 175 (T): N 114.669 114.669 115.483 -0.814 RESID 175 (T): HA 4.223 4.223 4.460 -0.237 RESID 175 (T): CA 58.983 58.983 61.682 -2.699 RESID 175 (T): CB 41.193 41.193 70.349 -29.156 RESID 175 (T): H 7.777 7.777 7.896 -0.119 RESID 176 (S): N 123.284 123.284 120.032 3.252 RESID 176 (S): HA 5.400 5.400 4.043 1.357 RESID 176 (S): CA 53.750 53.750 59.808 -6.058 RESID 176 (S): CB 41.230 41.230 62.051 -20.821 RESID 176 (S): H 8.627 8.627 7.877 0.750 RESID 177 (N): N 126.182 126.182 124.300 1.882 RESID 177 (N): HA 5.188 5.188 4.775 0.413 RESID 177 (N): CA 52.124 52.124 52.339 -0.215 RESID 177 (N): CB 44.956 44.956 41.531 3.425 RESID 177 (N): H 9.319 9.319 7.854 1.465 RESID 178 (D): N 127.283 127.283 119.943 7.340 RESID 178 (D): HA 3.389 3.389 4.512 -1.123 RESID 178 (D): CA 57.272 57.272 55.432 1.840 RESID 178 (D): CB 30.650 30.650 39.754 -9.104 RESID 178 (D): H 8.514 8.514 8.748 -0.234 RESID 179 (D): N 127.152 127.152 114.460 12.692 RESID 179 (D): HA 3.845 3.845 4.213 -0.368 RESID 179 (D): CA 60.860 60.860 55.457 5.403 RESID 179 (D): CB 40.141 40.141 40.037 0.104 RESID 179 (D): H 8.021 8.021 8.688 -0.667 RESID 180 (Q): HA 4.973 4.973 4.516 0.457 RESID 180 (Q): CA 62.319 62.319 54.935 7.383 RESID 180 (Q): CB 32.671 32.671 31.311 1.360 RESID 181 (V): N 115.047 115.047 118.336 -3.289 RESID 181 (V): HA 4.488 4.488 4.336 0.152 RESID 181 (V): CA 57.844 57.844 60.856 -3.012 RESID 181 (V): CB 48.058 48.058 31.970 16.088 RESID 181 (V): H 7.774 7.774 8.438 -0.664 RESID 182 (G): N 107.067 107.067 107.735 -0.668 RESID 182 (G): CA 43.868 43.868 44.653 -0.785 RESID 182 (G): H 8.198 8.198 8.072 0.126 RESID 183 (I): N 117.481 117.481 114.973 2.508 RESID 183 (I): HA 4.136 4.136 4.685 -0.549 RESID 183 (I): CA 54.404 54.404 57.958 -3.554 RESID 183 (I): CB 40.810 40.810 40.507 0.303 RESID 183 (I): H 7.996 7.996 7.268 0.728 RESID 184 (W): HA 3.050 3.050 4.765 -1.715 RESID 184 (W): CA 60.560 60.560 58.675 1.885 RESID 184 (W): CB 28.607 28.607 30.085 -1.478 RESID 185 (S): HA 4.185 4.185 4.130 0.055 RESID 185 (S): CA 62.568 62.568 59.708 2.861 RESID 185 (S): CB 32.022 32.022 63.763 -31.741 RESID 186 (G): N 116.001 116.001 108.454 7.547 RESID 186 (G): CA 61.916 61.916 44.256 17.660 RESID 186 (G): H 7.981 7.981 7.754 0.227 RESID 187 (P): HA 4.606 4.606 4.370 0.236 RESID 187 (P): CA 58.514 58.514 62.797 -4.283 RESID 187 (P): CB 41.515 41.515 32.397 9.118 RESID 188 (A): N 121.347 121.347 125.241 -3.894 RESID 188 (A): HA 4.042 4.042 4.057 -0.015 RESID 188 (A): CA 63.212 63.212 51.088 12.124 RESID 188 (A): CB 68.710 68.710 17.874 50.836 RESID 188 (A): H 8.048 8.048 7.957 0.091 RESID 189 (P): HA 4.013 4.013 4.348 -0.335 RESID 189 (P): CA 55.113 55.113 62.794 -7.681 RESID 189 (P): CB 36.089 36.089 32.647 3.442 RESID 190 (Q): N 102.706 102.706 119.356 -16.650 RESID 190 (Q): CA 46.249 46.249 54.099 -7.850 RESID 190 (Q): H 7.051 7.051 8.345 -1.294 RESID 191 (C): N 118.446 118.446 124.189 -5.743 RESID 191 (C): HA 4.849 4.849 4.693 0.156 RESID 191 (C): CA 52.399 52.399 58.918 -6.519 RESID 191 (C): CB 43.613 43.613 24.434 19.179 RESID 191 (C): H 8.738 8.738 8.737 0.001 N HA C CA CB H RESID 115 (T): ----- -0.293 ----- -5.514 ----- ----- RESID 116 (E): 7.774 0.147 ----- -5.236 -9.459 -0.474 RESID 117 (T): 13.824 0.427 ----- -7.237 -34.417 0.238 RESID 118 (P): ----- 0.236 ----- -4.718 32.714 ----- RESID 119 (I): 1.129 -0.191 ----- 1.193 1.263 -0.079 RESID 120 (C): -8.845 -0.503 ----- -3.558 3.919 -0.529 RESID 121 (D): -2.022 -0.323 ----- -0.073 -5.846 -0.147 RESID 123 (I): ----- 0.370 ----- 2.028 -4.133 ----- RESID 124 (P): ----- 0.211 ----- -9.452 ----- ----- RESID 125 (C): ----- -0.031 ----- 2.723 4.021 ----- RESID 126 (G): 18.584 ----- ----- 20.059 ----- 0.486 RESID 127 (L): -2.709 -0.603 ----- 2.476 -3.964 0.537 RESID 128 (P): ----- ----- ----- -14.191 ----- ----- RESID 129 (P): ----- 0.573 ----- -8.697 -1.342 ----- RESID 130 (T): 5.744 0.276 ----- -3.837 -34.521 0.660 RESID 131 (I): ----- 0.802 ----- ----- ----- 0.572 RESID 132 (T): 6.233 0.123 ----- -2.610 -37.727 0.193 RESID 133 (N): 8.549 -0.265 ----- 7.920 0.162 -0.619 RESID 134 (G): 17.576 ----- ----- 10.780 ----- 1.302 RESID 135 (D): ----- ----- ----- -8.153 ----- ----- RESID 136 (F): -4.702 0.006 ----- 4.340 -2.239 0.470 RESID 137 (I): -2.958 0.574 ----- -7.615 -8.724 -0.597 RESID 138 (S): 5.702 -0.548 ----- 0.488 -24.694 0.072 RESID 139 (T): -0.396 ----- ----- -19.291 ----- -0.002 RESID 140 (N): -3.315 -0.599 ----- 7.702 24.147 0.670 RESID 141 (R): -2.689 1.470 ----- -3.575 2.001 -0.598 RESID 142 (E): 0.851 0.484 ----- 3.856 8.085 1.198 RESID 143 (N): -3.063 0.371 ----- 0.989 -2.447 -0.793 RESID 144 (F): -0.277 0.784 ----- -1.007 3.509 -0.444 RESID 145 (H): -2.443 ----- ----- ----- 33.060 1.399 RESID 146 (Y): -7.918 1.311 ----- -6.617 3.374 0.548 RESID 147 (G): 3.925 ----- ----- 18.215 ----- 0.506 RESID 148 (S): 9.310 -0.783 ----- 0.576 -34.136 0.520 RESID 149 (V): -8.726 ----- ----- -16.583 ----- 0.261 RESID 150 (V): -5.022 0.206 ----- -3.400 6.134 -0.669 RESID 151 (T): -3.003 -0.001 ----- -8.273 -36.628 1.151 RESID 152 (Y): -0.717 0.105 ----- -2.554 3.817 -0.483 RESID 153 (R): 8.798 -0.372 ----- 6.293 4.484 1.037 RESID 154 (C): -5.535 ----- ----- -15.605 ----- -0.342 RESID 155 (N): -8.098 -0.408 ----- 6.684 24.397 -0.273 RESID 156 (P): ----- -0.057 ----- -3.670 31.252 ----- RESID 157 (G): 6.878 ----- ----- 12.670 ----- -0.547 RESID 158 (S): 8.183 0.794 ----- -7.413 -39.335 -0.074 RESID 159 (G): 7.835 ----- ----- 15.974 ----- 0.515 RESID 160 (G): 19.295 ----- ----- 10.037 ----- 0.250 RESID 161 (R): 6.059 0.484 ----- 4.756 10.633 1.641 RESID 162 (K): -6.921 0.089 ----- 5.057 7.669 -0.688 RESID 163 (V): 1.115 0.429 ----- -5.236 31.446 0.398 RESID 164 (F): ----- ----- ----- -9.319 ----- ----- RESID 165 (E): 4.246 ----- ----- ----- ----- -0.094 RESID 166 (L): -7.920 -0.061 ----- 6.187 26.436 -0.456 RESID 167 (V): -2.380 1.262 ----- -4.829 1.207 -0.388 RESID 168 (G): 13.535 ----- ----- 15.034 ----- 1.112 RESID 169 (E): 0.413 0.133 ----- 3.681 0.014 -0.506 RESID 170 (P): ----- -0.339 ----- -7.960 7.325 ----- RESID 171 (S): -3.300 -0.423 ----- 1.446 6.956 -0.243 RESID 172 (I): 1.489 -0.680 ----- -3.575 -10.674 -0.491 RESID 173 (Y): 3.181 -1.655 ----- 6.687 30.023 0.114 RESID 174 (C): ----- 0.418 ----- 3.046 8.291 ----- RESID 175 (T): -0.814 -0.237 ----- -2.699 -29.156 -0.119 RESID 176 (S): 3.252 1.357 ----- -6.058 -20.821 0.750 RESID 177 (N): 1.882 0.413 ----- -0.215 3.425 1.465 RESID 178 (D): 7.340 -1.123 ----- 1.840 -9.104 -0.234 RESID 179 (D): 12.692 -0.368 ----- 5.403 0.104 -0.667 RESID 180 (Q): ----- 0.457 ----- 7.383 1.360 ----- RESID 181 (V): -3.289 0.152 ----- -3.012 16.088 -0.664 RESID 182 (G): -0.668 ----- ----- -0.785 ----- 0.126 RESID 183 (I): 2.508 -0.549 ----- -3.554 0.303 0.728 RESID 184 (W): ----- -1.715 ----- 1.885 -1.478 ----- RESID 185 (S): ----- 0.055 ----- 2.861 -31.741 ----- RESID 186 (G): 7.547 ----- ----- 17.660 ----- 0.227 RESID 187 (P): ----- 0.236 ----- -4.283 9.118 ----- RESID 188 (A): -3.894 -0.015 ----- 12.124 50.836 0.091 RESID 189 (P): ----- -0.335 ----- -7.681 3.442 ----- RESID 190 (Q): -16.650 ----- ----- -7.850 ----- -1.294 RESID 191 (C): -5.743 0.156 ----- -6.519 19.179 0.001 DATA CS_STAT_INFO N RMS: 7.480 ppm Count: 58 Average Difference: -1.576 +/- 7.376 ppm DATA CS_STAT_INFO HA RMS: 0.613 ppm Count: 61 Average Difference: -0.039 +/- 0.616 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: 8.060 ppm Count: 74 Average Difference: 0.225 +/- 8.112 ppm DATA CS_STAT_INFO CB RMS: 19.832 ppm Count: 57 Average Difference: -0.288 +/- 20.006 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 59 Average Difference: -0.114 +/- 0.658 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.438 -0.158 RESID 114 (D): CA 52.380 52.380 56.670 -4.290 RESID 114 (D): CB 19.100 19.100 40.805 -21.705 RESID 115 (T): HA 4.133 4.133 4.227 -0.094 RESID 115 (T): CA 57.124 57.124 64.133 -7.009 RESID 116 (E): N 125.215 125.215 115.402 9.813 RESID 116 (E): HA 4.324 4.324 4.250 0.074 RESID 116 (E): CA 52.161 52.161 56.871 -4.710 RESID 116 (E): CB 19.413 19.413 29.457 -10.044 RESID 116 (E): H 8.173 8.173 8.760 -0.587 RESID 117 (T): N 121.346 121.346 110.650 10.696 RESID 117 (T): HA 4.307 4.307 4.048 0.259 RESID 117 (T): CA 55.836 55.836 62.497 -6.661 RESID 117 (T): CB 34.041 34.041 68.822 -34.781 RESID 117 (T): H 8.239 8.239 7.754 0.485 RESID 118 (P): HA 4.714 4.714 4.563 0.151 RESID 118 (P): CA 57.765 57.765 62.528 -4.763 RESID 118 (P): CB 65.416 65.416 32.805 32.611 RESID 119 (I): N 122.073 122.073 120.074 1.999 RESID 119 (I): HA 4.088 4.088 4.208 -0.120 RESID 119 (I): CA 60.668 60.668 60.120 0.548 RESID 119 (I): CB 40.844 40.844 39.847 0.997 RESID 119 (I): H 8.237 8.237 8.258 -0.021 RESID 120 (C): N 118.202 118.202 129.457 -11.255 RESID 120 (C): HA 4.191 4.191 4.714 -0.523 RESID 120 (C): CA 55.794 55.794 59.218 -3.424 RESID 120 (C): CB 30.674 30.674 25.198 5.476 RESID 120 (C): H 8.388 8.388 9.091 -0.703 RESID 121 (D): N 122.076 122.076 127.253 -5.177 RESID 121 (D): HA 4.689 4.689 4.897 -0.208 RESID 121 (D): CA 52.346 52.346 52.851 -0.505 RESID 121 (D): CB 38.108 38.108 43.392 -5.284 RESID 121 (D): H 8.567 8.567 8.383 0.184 RESID 123 (I): HA 4.448 4.448 4.117 0.331 RESID 123 (I): CA 61.859 61.859 61.231 0.628 RESID 123 (I): CB 32.667 32.667 36.988 -4.321 RESID 124 (P): HA 4.657 4.657 4.479 0.178 RESID 124 (P): CA 53.080 53.080 64.263 -11.182 RESID 125 (C): HA 4.245 4.245 4.146 0.099 RESID 125 (C): CA 61.934 61.934 58.924 3.010 RESID 125 (C): CB 31.233 31.233 27.052 4.181 RESID 126 (G): N 125.589 125.589 114.227 11.362 RESID 126 (G): CA 64.666 64.666 44.845 19.821 RESID 126 (G): H 8.097 8.097 8.758 -0.661 RESID 127 (L): N 119.407 119.407 122.764 -3.357 RESID 127 (L): HA 3.929 3.929 4.298 -0.369 RESID 127 (L): CA 55.727 55.727 54.580 1.147 RESID 127 (L): CB 36.669 36.669 41.694 -5.025 RESID 127 (L): H 8.847 8.847 8.478 0.369 RESID 128 (P): CA 46.894 46.894 61.042 -14.148 RESID 129 (P): HA 4.951 4.951 4.390 0.561 RESID 129 (P): CA 54.412 54.412 62.783 -8.371 RESID 129 (P): CB 30.569 30.569 31.858 -1.288 RESID 130 (T): N 122.882 122.882 114.141 8.741 RESID 130 (T): HA 4.570 4.570 4.363 0.207 RESID 130 (T): CA 59.239 59.239 61.647 -2.408 RESID 130 (T): CB 34.719 34.719 69.719 -35.001 RESID 130 (T): H 8.832 8.832 8.163 0.669 RESID 131 (I): HA 4.568 4.568 4.314 0.254 RESID 131 (I): H 8.942 8.942 8.085 0.857 RESID 132 (T): N 126.918 126.918 120.093 6.825 RESID 132 (T): HA 4.089 4.089 4.065 0.024 RESID 132 (T): CA 62.464 62.464 65.871 -3.407 RESID 132 (T): CB 31.316 31.316 68.675 -37.359 RESID 132 (T): H 8.677 8.677 8.810 -0.133 RESID 133 (N): N 126.685 126.685 116.521 10.164 RESID 133 (N): HA 4.058 4.058 4.896 -0.838 RESID 133 (N): CA 62.603 62.603 53.439 9.164 RESID 133 (N): CB 38.834 38.834 38.762 0.072 RESID 133 (N): H 7.789 7.789 8.447 -0.658 RESID 134 (G): N 123.283 123.283 105.995 17.288 RESID 134 (G): CA 55.828 55.828 45.575 10.253 RESID 134 (G): H 9.291 9.291 7.769 1.522 RESID 135 (D): CA 44.886 44.886 52.941 -8.055 RESID 136 (F): N 109.960 109.960 114.582 -4.622 RESID 136 (F): HA 4.864 4.864 4.922 -0.058 RESID 136 (F): CA 60.603 60.603 56.134 4.469 RESID 136 (F): CB 38.328 38.328 40.562 -2.234 RESID 136 (F): H 8.019 8.019 7.547 0.472 RESID 137 (I): N 117.701 117.701 119.427 -1.726 RESID 137 (I): HA 4.524 4.524 3.821 0.703 RESID 137 (I): CA 55.782 55.782 64.379 -8.597 RESID 137 (I): CB 29.930 29.930 38.393 -8.463 RESID 137 (I): H 7.723 7.723 8.668 -0.945 RESID 138 (S): N 120.366 120.366 113.480 6.886 RESID 138 (S): HA 3.838 3.838 4.388 -0.550 RESID 138 (S): CA 59.292 59.292 58.557 0.735 RESID 138 (S): CB 39.432 39.432 64.577 -25.145 RESID 138 (S): H 8.288 8.288 8.374 -0.086 RESID 139 (T): N 117.482 117.482 116.174 1.308 RESID 139 (T): CA 44.394 44.394 64.232 -19.838 RESID 139 (T): H 8.645 8.645 8.458 0.187 RESID 140 (N): N 117.508 117.508 121.039 -3.531 RESID 140 (N): HA 4.340 4.340 4.820 -0.480 RESID 140 (N): CA 60.556 60.556 51.969 8.587 RESID 140 (N): CB 64.053 64.053 39.253 24.800 RESID 140 (N): H 8.311 8.311 7.714 0.597 RESID 141 (R): N 119.664 119.664 125.805 -6.141 RESID 141 (R): HA 5.788 5.788 3.880 1.908 RESID 141 (R): CA 54.325 54.325 58.556 -4.231 RESID 141 (R): CB 32.721 32.721 30.695 2.026 RESID 141 (R): H 8.085 8.085 8.619 -0.534 RESID 142 (E): N 119.014 119.014 118.812 0.202 RESID 142 (E): HA 4.797 4.797 4.665 0.132 RESID 142 (E): CA 59.257 59.257 55.719 3.538 RESID 142 (E): CB 40.878 40.878 29.960 10.918 RESID 142 (E): H 9.033 9.033 8.027 1.006 RESID 143 (N): N 117.963 117.963 122.597 -4.634 RESID 143 (N): HA 5.178 5.178 5.049 0.129 RESID 143 (N): CA 53.755 53.755 52.809 0.945 RESID 143 (N): CB 36.757 36.757 40.662 -3.905 RESID 143 (N): H 7.736 7.736 8.465 -0.729 RESID 144 (F): N 118.461 118.461 119.719 -1.258 RESID 144 (F): HA 5.370 5.370 5.246 0.124 RESID 144 (F): CA 56.974 56.974 56.646 0.328 RESID 144 (F): CB 43.613 43.613 41.532 2.081 RESID 144 (F): H 8.377 8.377 8.255 0.122 RESID 145 (H): N 113.596 113.596 121.223 -7.627 RESID 145 (H): CB 65.989 65.989 30.151 35.838 RESID 145 (H): H 8.953 8.953 8.601 0.352 RESID 146 (Y): N 115.780 115.780 125.130 -9.350 RESID 146 (Y): HA 5.305 5.305 3.834 1.470 RESID 146 (Y): CA 53.135 53.135 60.235 -7.100 RESID 146 (Y): CB 41.928 41.928 38.372 3.556 RESID 146 (Y): H 8.633 8.633 8.326 0.307 RESID 147 (G): N 119.412 119.412 115.612 3.800 RESID 147 (G): CA 62.923 62.923 44.433 18.490 RESID 147 (G): H 8.421 8.421 7.557 0.864 RESID 148 (S): N 124.116 124.116 116.196 7.920 RESID 148 (S): HA 4.031 4.031 4.375 -0.344 RESID 148 (S): CA 57.857 57.857 58.160 -0.303 RESID 148 (S): CB 31.971 31.971 64.523 -32.552 RESID 148 (S): H 8.009 8.009 7.540 0.469 RESID 149 (V): N 114.335 114.335 121.362 -7.027 RESID 149 (V): CA 43.615 43.615 60.649 -17.034 RESID 149 (V): H 8.809 8.809 7.935 0.874 RESID 150 (V): N 119.044 119.044 122.358 -3.314 RESID 150 (V): HA 4.801 4.801 4.513 0.288 RESID 150 (V): CA 56.455 56.455 59.401 -2.946 RESID 150 (V): CB 40.223 40.223 34.443 5.780 RESID 150 (V): H 7.992 7.992 8.991 -0.999 RESID 151 (T): N 119.651 119.651 117.875 1.776 RESID 151 (T): HA 4.788 4.788 5.064 -0.276 RESID 151 (T): CA 53.063 53.063 61.152 -8.089 RESID 151 (T): CB 33.355 33.355 70.677 -37.322 RESID 151 (T): H 9.504 9.504 7.925 1.579 RESID 152 (Y): N 126.372 126.372 125.991 0.381 RESID 152 (Y): HA 4.642 4.642 4.651 -0.009 RESID 152 (Y): CA 56.466 56.466 58.032 -1.566 RESID 152 (Y): CB 42.925 42.925 40.121 2.804 RESID 152 (Y): H 8.301 8.301 8.912 -0.611 RESID 153 (R): N 130.425 130.425 121.592 8.833 RESID 153 (R): HA 4.244 4.244 4.687 -0.443 RESID 153 (R): CA 60.698 60.698 53.958 6.740 RESID 153 (R): CB 38.044 38.044 33.695 4.349 RESID 153 (R): H 9.554 9.554 8.537 1.017 RESID 154 (C): N 116.505 116.505 120.507 -4.002 RESID 154 (C): CA 42.932 42.932 58.233 -15.301 RESID 154 (C): H 8.374 8.374 8.732 -0.358 RESID 155 (N): N 116.745 116.745 124.069 -7.324 RESID 155 (N): HA 4.559 4.559 4.737 -0.178 RESID 155 (N): CA 57.875 57.875 53.205 4.670 RESID 155 (N): CB 64.014 64.014 38.749 25.265 RESID 155 (N): H 8.568 8.568 8.957 -0.389 RESID 156 (P): HA 4.409 4.409 4.714 -0.305 RESID 156 (P): CA 59.214 59.214 62.912 -3.698 RESID 156 (P): CB 64.008 64.008 32.521 31.487 RESID 157 (G): N 115.269 115.269 110.219 5.050 RESID 157 (G): CA 56.889 56.889 46.221 10.668 RESID 157 (G): H 7.846 7.846 8.523 -0.677 RESID 158 (S): N 121.965 121.965 113.535 8.430 RESID 158 (S): HA 5.110 5.110 4.571 0.539 RESID 158 (S): CA 51.534 51.534 57.552 -6.018 RESID 158 (S): CB 24.477 24.477 65.044 -40.567 RESID 158 (S): H 8.203 8.203 7.780 0.423 RESID 159 (G): N 117.475 117.475 112.105 5.370 RESID 159 (G): CA 61.271 61.271 45.523 15.748 RESID 159 (G): H 9.325 9.325 8.484 0.841 RESID 160 (G): N 127.470 127.470 110.246 17.224 RESID 160 (G): CA 55.234 55.234 44.769 10.465 RESID 160 (G): H 8.279 8.279 8.418 -0.139 RESID 161 (R): N 126.446 126.446 118.221 8.225 RESID 161 (R): HA 4.833 4.833 4.557 0.276 RESID 161 (R): CA 59.953 59.953 54.509 5.444 RESID 161 (R): CB 42.214 42.214 31.943 10.271 RESID 161 (R): H 9.202 9.202 7.553 1.649 RESID 162 (K): N 118.446 118.446 123.144 -4.698 RESID 162 (K): HA 4.379 4.379 4.433 -0.054 RESID 162 (K): CA 61.152 61.152 56.213 4.939 RESID 162 (K): CB 39.464 39.464 32.770 6.694 RESID 162 (K): H 7.933 7.933 8.558 -0.625 RESID 163 (V): N 121.345 121.345 120.227 1.118 RESID 163 (V): HA 4.480 4.480 4.119 0.361 RESID 163 (V): CA 56.460 56.460 61.631 -5.171 RESID 163 (V): CB 63.736 63.736 32.566 31.170 RESID 163 (V): H 8.292 8.292 8.447 -0.155 RESID 164 (F): CA 47.422 47.422 56.367 -8.945 RESID 165 (E): N 126.364 126.364 120.887 5.477 RESID 165 (E): H 8.647 8.647 8.688 -0.041 RESID 166 (L): N 114.568 114.568 121.221 -6.653 RESID 166 (L): HA 4.654 4.654 4.804 -0.150 RESID 166 (L): CA 59.507 59.507 53.920 5.587 RESID 166 (L): CB 71.063 71.063 44.515 26.548 RESID 166 (L): H 7.941 7.941 8.284 -0.343 RESID 167 (V): N 118.927 118.927 121.870 -2.943 RESID 167 (V): HA 5.107 5.107 3.816 1.291 RESID 167 (V): CA 59.619 59.619 65.091 -5.472 RESID 167 (V): CB 33.215 33.215 32.100 1.115 RESID 167 (V): H 8.115 8.115 8.394 -0.279 RESID 168 (G): N 119.014 119.014 106.043 12.971 RESID 168 (G): CA 59.771 59.771 44.895 14.876 RESID 168 (G): H 8.838 8.838 8.375 0.463 RESID 169 (E): N 122.073 122.073 120.930 1.143 RESID 169 (E): HA 5.061 5.061 4.879 0.182 RESID 169 (E): CA 56.454 56.454 52.888 3.566 RESID 169 (E): CB 30.486 30.486 30.480 0.006 RESID 169 (E): H 7.482 7.482 8.406 -0.924 RESID 170 (P): HA 4.167 4.167 4.448 -0.281 RESID 170 (P): CA 55.799 55.799 63.388 -7.589 RESID 170 (P): CB 39.827 39.827 32.212 7.615 RESID 171 (S): N 112.386 112.386 113.655 -1.269 RESID 171 (S): HA 4.628 4.628 5.409 -0.781 RESID 171 (S): CA 60.236 60.236 57.111 3.124 RESID 171 (S): CB 71.378 71.378 64.916 6.462 RESID 171 (S): H 7.505 7.505 7.706 -0.201 RESID 172 (I): N 122.317 122.317 120.125 2.192 RESID 172 (I): HA 4.349 4.349 4.949 -0.600 RESID 172 (I): CA 55.595 55.595 59.676 -4.081 RESID 172 (I): CB 31.046 31.046 41.563 -10.517 RESID 172 (I): H 8.193 8.193 8.772 -0.579 RESID 173 (Y): N 120.625 120.625 117.870 2.755 RESID 173 (Y): HA 3.650 3.650 5.577 -1.927 RESID 173 (Y): CA 61.902 61.902 55.334 6.568 RESID 173 (Y): CB 70.020 70.020 39.819 30.201 RESID 173 (Y): H 8.095 8.095 8.266 -0.171 RESID 174 (C): HA 4.533 4.533 4.310 0.223 RESID 174 (C): CA 62.548 62.548 59.395 3.153 RESID 174 (C): CB 32.752 32.752 25.479 7.273 RESID 175 (T): N 114.669 114.669 120.525 -5.856 RESID 175 (T): HA 4.223 4.223 4.535 -0.312 RESID 175 (T): CA 58.983 58.983 62.705 -3.722 RESID 175 (T): CB 41.193 41.193 70.587 -29.394 RESID 175 (T): H 7.777 7.777 8.289 -0.512 RESID 176 (S): N 123.284 123.284 114.879 8.405 RESID 176 (S): HA 5.400 5.400 4.047 1.353 RESID 176 (S): CA 53.750 53.750 60.700 -6.950 RESID 176 (S): CB 41.230 41.230 61.511 -20.281 RESID 176 (S): H 8.627 8.627 7.932 0.695 RESID 177 (N): N 126.182 126.182 120.409 5.773 RESID 177 (N): HA 5.188 5.188 4.568 0.620 RESID 177 (N): CA 52.124 52.124 55.033 -2.909 RESID 177 (N): CB 44.956 44.956 38.660 6.296 RESID 177 (N): H 9.319 9.319 8.231 1.088 RESID 178 (D): N 127.283 127.283 119.902 7.381 RESID 178 (D): HA 3.389 3.389 4.612 -1.223 RESID 178 (D): CA 57.272 57.272 53.432 3.840 RESID 178 (D): CB 30.650 30.650 41.252 -10.601 RESID 178 (D): H 8.514 8.514 7.618 0.896 RESID 179 (D): N 127.152 127.152 119.458 7.694 RESID 179 (D): HA 3.845 3.845 4.377 -0.532 RESID 179 (D): CA 60.860 60.860 54.899 5.961 RESID 179 (D): CB 40.141 40.141 40.056 0.085 RESID 179 (D): H 8.021 8.021 8.433 -0.412 RESID 180 (Q): HA 4.973 4.973 4.067 0.906 RESID 180 (Q): CA 62.319 62.319 56.070 6.249 RESID 180 (Q): CB 32.671 32.671 30.004 2.667 RESID 181 (V): N 115.047 115.047 116.369 -1.322 RESID 181 (V): HA 4.488 4.488 4.475 0.013 RESID 181 (V): CA 57.844 57.844 60.667 -2.823 RESID 181 (V): CB 48.058 48.058 33.582 14.476 RESID 181 (V): H 7.774 7.774 8.326 -0.552 RESID 182 (G): N 107.067 107.067 109.570 -2.503 RESID 182 (G): CA 43.868 43.868 45.976 -2.108 RESID 182 (G): H 8.198 8.198 8.691 -0.493 RESID 183 (I): N 117.481 117.481 112.361 5.120 RESID 183 (I): HA 4.136 4.136 4.619 -0.483 RESID 183 (I): CA 54.404 54.404 58.306 -3.902 RESID 183 (I): CB 40.810 40.810 41.276 -0.466 RESID 183 (I): H 7.996 7.996 7.232 0.764 RESID 184 (W): HA 3.050 3.050 4.847 -1.797 RESID 184 (W): CA 60.560 60.560 58.177 2.383 RESID 184 (W): CB 28.607 28.607 30.134 -1.527 RESID 185 (S): HA 4.185 4.185 4.210 -0.025 RESID 185 (S): CA 62.568 62.568 60.067 2.501 RESID 185 (S): CB 32.022 32.022 63.184 -31.163 RESID 186 (G): N 116.001 116.001 107.040 8.961 RESID 186 (G): CA 61.916 61.916 44.213 17.703 RESID 186 (G): H 7.981 7.981 7.617 0.364 RESID 187 (P): HA 4.606 4.606 4.321 0.285 RESID 187 (P): CA 58.514 58.514 62.823 -4.309 RESID 187 (P): CB 41.515 41.515 32.453 9.062 RESID 188 (A): N 121.347 121.347 125.106 -3.759 RESID 188 (A): HA 4.042 4.042 3.772 0.270 RESID 188 (A): CA 63.212 63.212 51.163 12.049 RESID 188 (A): CB 68.710 68.710 17.817 50.893 RESID 188 (A): H 8.048 8.048 8.071 -0.023 RESID 189 (P): HA 4.013 4.013 4.318 -0.305 RESID 189 (P): CA 55.113 55.113 62.667 -7.554 RESID 189 (P): CB 36.089 36.089 32.775 3.314 RESID 190 (Q): N 102.706 102.706 117.886 -15.180 RESID 190 (Q): CA 46.249 46.249 54.132 -7.883 RESID 190 (Q): H 7.051 7.051 8.289 -1.238 RESID 191 (C): N 118.446 118.446 121.645 -3.199 RESID 191 (C): HA 4.849 4.849 4.882 -0.033 RESID 191 (C): CA 52.399 52.399 58.377 -5.978 RESID 191 (C): CB 43.613 43.613 24.586 19.027 RESID 191 (C): H 8.738 8.738 8.616 0.122 N HA C CA CB H RESID 115 (T): ----- -0.094 ----- -7.009 ----- ----- RESID 116 (E): 9.813 0.074 ----- -4.710 -10.044 -0.587 RESID 117 (T): 10.696 0.259 ----- -6.661 -34.781 0.485 RESID 118 (P): ----- 0.151 ----- -4.763 32.611 ----- RESID 119 (I): 1.999 -0.120 ----- 0.548 0.997 -0.021 RESID 120 (C): -11.255 -0.523 ----- -3.424 5.476 -0.703 RESID 121 (D): -5.177 -0.208 ----- -0.505 -5.284 0.184 RESID 123 (I): ----- 0.331 ----- 0.628 -4.321 ----- RESID 124 (P): ----- 0.178 ----- -11.182 ----- ----- RESID 125 (C): ----- 0.099 ----- 3.010 4.181 ----- RESID 126 (G): 11.362 ----- ----- 19.821 ----- -0.661 RESID 127 (L): -3.357 -0.369 ----- 1.147 -5.025 0.369 RESID 128 (P): ----- ----- ----- -14.148 ----- ----- RESID 129 (P): ----- 0.561 ----- -8.371 -1.288 ----- RESID 130 (T): 8.741 0.207 ----- -2.408 -35.001 0.669 RESID 131 (I): ----- 0.254 ----- ----- ----- 0.857 RESID 132 (T): 6.825 0.024 ----- -3.407 -37.359 -0.133 RESID 133 (N): 10.164 -0.838 ----- 9.164 0.072 -0.658 RESID 134 (G): 17.288 ----- ----- 10.253 ----- 1.522 RESID 135 (D): ----- ----- ----- -8.055 ----- ----- RESID 136 (F): -4.622 -0.058 ----- 4.469 -2.234 0.472 RESID 137 (I): -1.726 0.703 ----- -8.597 -8.463 -0.945 RESID 138 (S): 6.886 -0.550 ----- 0.735 -25.145 -0.086 RESID 139 (T): 1.308 ----- ----- -19.838 ----- 0.187 RESID 140 (N): -3.531 -0.480 ----- 8.587 24.800 0.597 RESID 141 (R): -6.141 1.908 ----- -4.231 2.026 -0.534 RESID 142 (E): 0.202 0.132 ----- 3.538 10.918 1.006 RESID 143 (N): -4.634 0.129 ----- 0.945 -3.905 -0.729 RESID 144 (F): -1.258 0.124 ----- 0.328 2.081 0.122 RESID 145 (H): -7.627 ----- ----- ----- 35.838 0.352 RESID 146 (Y): -9.350 1.470 ----- -7.100 3.556 0.307 RESID 147 (G): 3.800 ----- ----- 18.490 ----- 0.864 RESID 148 (S): 7.920 -0.344 ----- -0.303 -32.552 0.469 RESID 149 (V): -7.027 ----- ----- -17.034 ----- 0.874 RESID 150 (V): -3.314 0.288 ----- -2.946 5.780 -0.999 RESID 151 (T): 1.776 -0.276 ----- -8.089 -37.322 1.579 RESID 152 (Y): 0.381 -0.009 ----- -1.566 2.804 -0.611 RESID 153 (R): 8.833 -0.443 ----- 6.740 4.349 1.017 RESID 154 (C): -4.002 ----- ----- -15.301 ----- -0.358 RESID 155 (N): -7.324 -0.178 ----- 4.670 25.265 -0.389 RESID 156 (P): ----- -0.305 ----- -3.698 31.487 ----- RESID 157 (G): 5.050 ----- ----- 10.668 ----- -0.677 RESID 158 (S): 8.430 0.539 ----- -6.018 -40.567 0.423 RESID 159 (G): 5.370 ----- ----- 15.748 ----- 0.841 RESID 160 (G): 17.224 ----- ----- 10.465 ----- -0.139 RESID 161 (R): 8.225 0.276 ----- 5.444 10.271 1.649 RESID 162 (K): -4.698 -0.054 ----- 4.939 6.694 -0.625 RESID 163 (V): 1.118 0.361 ----- -5.171 31.170 -0.155 RESID 164 (F): ----- ----- ----- -8.945 ----- ----- RESID 165 (E): 5.477 ----- ----- ----- ----- -0.041 RESID 166 (L): -6.653 -0.150 ----- 5.587 26.548 -0.343 RESID 167 (V): -2.943 1.291 ----- -5.472 1.115 -0.279 RESID 168 (G): 12.971 ----- ----- 14.876 ----- 0.463 RESID 169 (E): 1.143 0.182 ----- 3.566 0.006 -0.924 RESID 170 (P): ----- -0.281 ----- -7.589 7.615 ----- RESID 171 (S): -1.269 -0.781 ----- 3.124 6.462 -0.201 RESID 172 (I): 2.192 -0.600 ----- -4.081 -10.517 -0.579 RESID 173 (Y): 2.755 -1.927 ----- 6.568 30.201 -0.171 RESID 174 (C): ----- 0.223 ----- 3.153 7.273 ----- RESID 175 (T): -5.856 -0.312 ----- -3.722 -29.394 -0.512 RESID 176 (S): 8.405 1.353 ----- -6.950 -20.281 0.695 RESID 177 (N): 5.773 0.620 ----- -2.909 6.296 1.088 RESID 178 (D): 7.381 -1.223 ----- 3.840 -10.601 0.896 RESID 179 (D): 7.694 -0.532 ----- 5.961 0.085 -0.412 RESID 180 (Q): ----- 0.906 ----- 6.249 2.667 ----- RESID 181 (V): -1.322 0.013 ----- -2.823 14.476 -0.552 RESID 182 (G): -2.503 ----- ----- -2.108 ----- -0.493 RESID 183 (I): 5.120 -0.483 ----- -3.902 -0.466 0.764 RESID 184 (W): ----- -1.797 ----- 2.383 -1.527 ----- RESID 185 (S): ----- -0.025 ----- 2.501 -31.163 ----- RESID 186 (G): 8.961 ----- ----- 17.703 ----- 0.364 RESID 187 (P): ----- 0.285 ----- -4.309 9.062 ----- RESID 188 (A): -3.759 0.270 ----- 12.049 50.893 -0.023 RESID 189 (P): ----- -0.305 ----- -7.554 3.314 ----- RESID 190 (Q): -15.180 ----- ----- -7.883 ----- -1.238 RESID 191 (C): -3.199 -0.033 ----- -5.978 19.027 0.122 DATA CS_STAT_INFO N RMS: 7.210 ppm Count: 58 Average Difference: -1.613 +/- 7.089 ppm DATA CS_STAT_INFO HA RMS: 0.646 ppm Count: 61 Average Difference: -0.008 +/- 0.651 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: 8.086 ppm Count: 74 Average Difference: 0.340 +/- 8.134 ppm DATA CS_STAT_INFO CB RMS: 20.003 ppm Count: 57 Average Difference: -0.289 +/- 20.178 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 59 Average Difference: -0.076 +/- 0.691 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.490 -0.210 RESID 114 (D): CA 52.380 52.380 57.099 -4.719 RESID 114 (D): CB 19.100 19.100 41.370 -22.270 RESID 115 (T): HA 4.133 4.133 4.131 0.002 RESID 115 (T): CA 57.124 57.124 65.093 -7.969 RESID 116 (E): N 125.215 125.215 115.983 9.232 RESID 116 (E): HA 4.324 4.324 4.258 0.066 RESID 116 (E): CA 52.161 52.161 57.004 -4.843 RESID 116 (E): CB 19.413 19.413 29.224 -9.811 RESID 116 (E): H 8.173 8.173 8.623 -0.450 RESID 117 (T): N 121.346 121.346 109.983 11.363 RESID 117 (T): HA 4.307 4.307 3.978 0.329 RESID 117 (T): CA 55.836 55.836 62.684 -6.848 RESID 117 (T): CB 34.041 34.041 68.346 -34.305 RESID 117 (T): H 8.239 8.239 7.879 0.360 RESID 118 (P): HA 4.714 4.714 4.498 0.216 RESID 118 (P): CA 57.765 57.765 62.404 -4.639 RESID 118 (P): CB 65.416 65.416 32.400 33.016 RESID 119 (I): N 122.073 122.073 122.269 -0.196 RESID 119 (I): HA 4.088 4.088 4.208 -0.120 RESID 119 (I): CA 60.668 60.668 59.740 0.928 RESID 119 (I): CB 40.844 40.844 38.816 2.028 RESID 119 (I): H 8.237 8.237 8.307 -0.070 RESID 120 (C): N 118.202 118.202 127.605 -9.403 RESID 120 (C): HA 4.191 4.191 4.913 -0.722 RESID 120 (C): CA 55.794 55.794 59.005 -3.211 RESID 120 (C): CB 30.674 30.674 26.366 4.309 RESID 120 (C): H 8.388 8.388 8.793 -0.405 RESID 121 (D): N 122.076 122.076 124.549 -2.473 RESID 121 (D): HA 4.689 4.689 5.089 -0.400 RESID 121 (D): CA 52.346 52.346 51.942 0.404 RESID 121 (D): CB 38.108 38.108 44.319 -6.211 RESID 121 (D): H 8.567 8.567 8.632 -0.065 RESID 123 (I): HA 4.448 4.448 4.091 0.357 RESID 123 (I): CA 61.859 61.859 60.352 1.507 RESID 123 (I): CB 32.667 32.667 36.800 -4.133 RESID 124 (P): HA 4.657 4.657 4.493 0.164 RESID 124 (P): CA 53.080 53.080 62.965 -9.885 RESID 125 (C): HA 4.245 4.245 4.672 -0.427 RESID 125 (C): CA 61.934 61.934 57.999 3.935 RESID 125 (C): CB 31.233 31.233 27.525 3.708 RESID 126 (G): N 125.589 125.589 114.910 10.679 RESID 126 (G): CA 64.666 64.666 44.153 20.513 RESID 126 (G): H 8.097 8.097 7.921 0.176 RESID 127 (L): N 119.407 119.407 120.450 -1.043 RESID 127 (L): HA 3.929 3.929 4.262 -0.333 RESID 127 (L): CA 55.727 55.727 54.388 1.339 RESID 127 (L): CB 36.669 36.669 40.949 -4.279 RESID 127 (L): H 8.847 8.847 8.815 0.032 RESID 128 (P): CA 46.894 46.894 61.466 -14.572 RESID 129 (P): HA 4.951 4.951 4.343 0.608 RESID 129 (P): CA 54.412 54.412 63.195 -8.783 RESID 129 (P): CB 30.569 30.569 31.648 -1.079 RESID 130 (T): N 122.882 122.882 117.409 5.473 RESID 130 (T): HA 4.570 4.570 4.336 0.234 RESID 130 (T): CA 59.239 59.239 63.175 -3.936 RESID 130 (T): CB 34.719 34.719 69.300 -34.581 RESID 130 (T): H 8.832 8.832 8.203 0.629 RESID 131 (I): HA 4.568 4.568 3.778 0.790 RESID 131 (I): H 8.942 8.942 8.529 0.413 RESID 132 (T): N 126.918 126.918 120.651 6.267 RESID 132 (T): HA 4.089 4.089 4.014 0.075 RESID 132 (T): CA 62.464 62.464 65.866 -3.402 RESID 132 (T): CB 31.316 31.316 69.067 -37.751 RESID 132 (T): H 8.677 8.677 8.767 -0.090 RESID 133 (N): N 126.685 126.685 117.388 9.297 RESID 133 (N): HA 4.058 4.058 4.494 -0.436 RESID 133 (N): CA 62.603 62.603 55.416 7.187 RESID 133 (N): CB 38.834 38.834 38.571 0.263 RESID 133 (N): H 7.789 7.789 8.479 -0.690 RESID 134 (G): N 123.283 123.283 106.327 16.956 RESID 134 (G): CA 55.828 55.828 44.972 10.856 RESID 134 (G): H 9.291 9.291 8.369 0.922 RESID 135 (D): CA 44.886 44.886 53.049 -8.163 RESID 136 (F): N 109.960 109.960 115.515 -5.555 RESID 136 (F): HA 4.864 4.864 4.900 -0.036 RESID 136 (F): CA 60.603 60.603 56.078 4.525 RESID 136 (F): CB 38.328 38.328 40.316 -1.988 RESID 136 (F): H 8.019 8.019 7.565 0.454 RESID 137 (I): N 117.701 117.701 119.891 -2.190 RESID 137 (I): HA 4.524 4.524 3.829 0.695 RESID 137 (I): CA 55.782 55.782 64.373 -8.591 RESID 137 (I): CB 29.930 29.930 38.149 -8.219 RESID 137 (I): H 7.723 7.723 8.812 -1.089 RESID 138 (S): N 120.366 120.366 113.515 6.851 RESID 138 (S): HA 3.838 3.838 4.420 -0.582 RESID 138 (S): CA 59.292 59.292 57.916 1.377 RESID 138 (S): CB 39.432 39.432 64.347 -24.916 RESID 138 (S): H 8.288 8.288 8.268 0.020 RESID 139 (T): N 117.482 117.482 116.080 1.402 RESID 139 (T): CA 44.394 44.394 63.883 -19.489 RESID 139 (T): H 8.645 8.645 8.417 0.228 RESID 140 (N): N 117.508 117.508 120.345 -2.837 RESID 140 (N): HA 4.340 4.340 4.738 -0.398 RESID 140 (N): CA 60.556 60.556 52.974 7.582 RESID 140 (N): CB 64.053 64.053 39.151 24.902 RESID 140 (N): H 8.311 8.311 7.693 0.618 RESID 141 (R): N 119.664 119.664 125.943 -6.279 RESID 141 (R): HA 5.788 5.788 4.324 1.464 RESID 141 (R): CA 54.325 54.325 58.528 -4.203 RESID 141 (R): CB 32.721 32.721 30.992 1.729 RESID 141 (R): H 8.085 8.085 8.345 -0.260 RESID 142 (E): N 119.014 119.014 114.341 4.673 RESID 142 (E): HA 4.797 4.797 4.527 0.270 RESID 142 (E): CA 59.257 59.257 55.458 3.799 RESID 142 (E): CB 40.878 40.878 33.133 7.745 RESID 142 (E): H 9.033 9.033 8.115 0.918 RESID 143 (N): N 117.963 117.963 116.469 1.494 RESID 143 (N): HA 5.178 5.178 4.770 0.408 RESID 143 (N): CA 53.755 53.755 52.267 1.488 RESID 143 (N): CB 36.757 36.757 41.153 -4.396 RESID 143 (N): H 7.736 7.736 8.214 -0.478 RESID 144 (F): N 118.461 118.461 118.281 0.180 RESID 144 (F): HA 5.370 5.370 4.825 0.545 RESID 144 (F): CA 56.974 56.974 57.494 -0.520 RESID 144 (F): CB 43.613 43.613 40.943 2.671 RESID 144 (F): H 8.377 8.377 8.406 -0.029 RESID 145 (H): N 113.596 113.596 117.066 -3.470 RESID 145 (H): CB 65.989 65.989 29.755 36.234 RESID 145 (H): H 8.953 8.953 8.335 0.618 RESID 146 (Y): N 115.780 115.780 121.072 -5.292 RESID 146 (Y): HA 5.305 5.305 4.119 1.186 RESID 146 (Y): CA 53.135 53.135 59.263 -6.128 RESID 146 (Y): CB 41.928 41.928 38.972 2.955 RESID 146 (Y): H 8.633 8.633 8.709 -0.076 RESID 147 (G): N 119.412 119.412 113.809 5.603 RESID 147 (G): CA 62.923 62.923 44.456 18.467 RESID 147 (G): H 8.421 8.421 7.811 0.610 RESID 148 (S): N 124.116 124.116 116.056 8.060 RESID 148 (S): HA 4.031 4.031 4.439 -0.408 RESID 148 (S): CA 57.857 57.857 58.117 -0.260 RESID 148 (S): CB 31.971 31.971 63.946 -31.975 RESID 148 (S): H 8.009 8.009 7.560 0.449 RESID 149 (V): N 114.335 114.335 125.337 -11.002 RESID 149 (V): CA 43.615 43.615 60.119 -16.504 RESID 149 (V): H 8.809 8.809 8.193 0.616 RESID 150 (V): N 119.044 119.044 123.082 -4.038 RESID 150 (V): HA 4.801 4.801 4.577 0.224 RESID 150 (V): CA 56.455 56.455 59.190 -2.735 RESID 150 (V): CB 40.223 40.223 34.574 5.649 RESID 150 (V): H 7.992 7.992 9.102 -1.110 RESID 151 (T): N 119.651 119.651 117.188 2.463 RESID 151 (T): HA 4.788 4.788 4.921 -0.133 RESID 151 (T): CA 53.063 53.063 60.930 -7.867 RESID 151 (T): CB 33.355 33.355 70.616 -37.261 RESID 151 (T): H 9.504 9.504 7.894 1.610 RESID 152 (Y): N 126.372 126.372 125.695 0.677 RESID 152 (Y): HA 4.642 4.642 4.639 0.003 RESID 152 (Y): CA 56.466 56.466 57.984 -1.518 RESID 152 (Y): CB 42.925 42.925 40.068 2.857 RESID 152 (Y): H 8.301 8.301 8.938 -0.637 RESID 153 (R): N 130.425 130.425 120.697 9.728 RESID 153 (R): HA 4.244 4.244 4.689 -0.445 RESID 153 (R): CA 60.698 60.698 54.183 6.515 RESID 153 (R): CB 38.044 38.044 33.389 4.655 RESID 153 (R): H 9.554 9.554 8.650 0.904 RESID 154 (C): N 116.505 116.505 119.548 -3.043 RESID 154 (C): CA 42.932 42.932 59.248 -16.316 RESID 154 (C): H 8.374 8.374 8.773 -0.399 RESID 155 (N): N 116.745 116.745 122.887 -6.142 RESID 155 (N): HA 4.559 4.559 4.615 -0.056 RESID 155 (N): CA 57.875 57.875 53.071 4.804 RESID 155 (N): CB 64.014 64.014 38.641 25.373 RESID 155 (N): H 8.568 8.568 9.079 -0.511 RESID 156 (P): HA 4.409 4.409 4.856 -0.447 RESID 156 (P): CA 59.214 59.214 62.725 -3.511 RESID 156 (P): CB 64.008 64.008 32.573 31.435 RESID 157 (G): N 115.269 115.269 109.026 6.243 RESID 157 (G): CA 56.889 56.889 44.186 12.703 RESID 157 (G): H 7.846 7.846 8.302 -0.456 RESID 158 (S): N 121.965 121.965 115.820 6.145 RESID 158 (S): HA 5.110 5.110 4.197 0.913 RESID 158 (S): CA 51.534 51.534 60.272 -8.738 RESID 158 (S): CB 24.477 24.477 63.068 -38.591 RESID 158 (S): H 8.203 8.203 8.528 -0.325 RESID 159 (G): N 117.475 117.475 109.176 8.299 RESID 159 (G): CA 61.271 61.271 45.009 16.262 RESID 159 (G): H 9.325 9.325 8.413 0.912 RESID 160 (G): N 127.470 127.470 108.676 18.794 RESID 160 (G): CA 55.234 55.234 44.473 10.761 RESID 160 (G): H 8.279 8.279 7.907 0.372 RESID 161 (R): N 126.446 126.446 116.809 9.637 RESID 161 (R): HA 4.833 4.833 4.646 0.187 RESID 161 (R): CA 59.953 59.953 54.058 5.895 RESID 161 (R): CB 42.214 42.214 32.367 9.848 RESID 161 (R): H 9.202 9.202 7.467 1.735 RESID 162 (K): N 118.446 118.446 122.451 -4.005 RESID 162 (K): HA 4.379 4.379 4.227 0.152 RESID 162 (K): CA 61.152 61.152 57.597 3.555 RESID 162 (K): CB 39.464 39.464 32.833 6.631 RESID 162 (K): H 7.933 7.933 8.548 -0.615 RESID 163 (V): N 121.345 121.345 123.750 -2.405 RESID 163 (V): HA 4.480 4.480 4.005 0.475 RESID 163 (V): CA 56.460 56.460 62.464 -6.004 RESID 163 (V): CB 63.736 63.736 33.015 30.721 RESID 163 (V): H 8.292 8.292 8.316 -0.024 RESID 164 (F): CA 47.422 47.422 55.773 -8.351 RESID 165 (E): N 126.364 126.364 121.864 4.500 RESID 165 (E): H 8.647 8.647 8.738 -0.091 RESID 166 (L): N 114.568 114.568 123.567 -8.999 RESID 166 (L): HA 4.654 4.654 4.705 -0.051 RESID 166 (L): CA 59.507 59.507 53.690 5.817 RESID 166 (L): CB 71.063 71.063 44.397 26.666 RESID 166 (L): H 7.941 7.941 8.195 -0.254 RESID 167 (V): N 118.927 118.927 122.095 -3.168 RESID 167 (V): HA 5.107 5.107 3.786 1.321 RESID 167 (V): CA 59.619 59.619 64.896 -5.277 RESID 167 (V): CB 33.215 33.215 32.047 1.167 RESID 167 (V): H 8.115 8.115 8.564 -0.449 RESID 168 (G): N 119.014 119.014 107.247 11.767 RESID 168 (G): CA 59.771 59.771 44.951 14.820 RESID 168 (G): H 8.838 8.838 8.424 0.414 RESID 169 (E): N 122.073 122.073 121.362 0.711 RESID 169 (E): HA 5.061 5.061 4.884 0.177 RESID 169 (E): CA 56.454 56.454 52.914 3.540 RESID 169 (E): CB 30.486 30.486 29.922 0.564 RESID 169 (E): H 7.482 7.482 8.357 -0.875 RESID 170 (P): HA 4.167 4.167 4.511 -0.344 RESID 170 (P): CA 55.799 55.799 63.881 -8.082 RESID 170 (P): CB 39.827 39.827 32.122 7.705 RESID 171 (S): N 112.386 112.386 116.458 -4.072 RESID 171 (S): HA 4.628 4.628 5.288 -0.660 RESID 171 (S): CA 60.236 60.236 56.984 3.252 RESID 171 (S): CB 71.378 71.378 64.154 7.224 RESID 171 (S): H 7.505 7.505 7.898 -0.393 RESID 172 (I): N 122.317 122.317 118.520 3.797 RESID 172 (I): HA 4.349 4.349 5.089 -0.740 RESID 172 (I): CA 55.595 55.595 59.574 -3.979 RESID 172 (I): CB 31.046 31.046 41.541 -10.495 RESID 172 (I): H 8.193 8.193 8.724 -0.531 RESID 173 (Y): N 120.625 120.625 117.830 2.795 RESID 173 (Y): HA 3.650 3.650 5.628 -1.978 RESID 173 (Y): CA 61.902 61.902 55.164 6.738 RESID 173 (Y): CB 70.020 70.020 39.932 30.088 RESID 173 (Y): H 8.095 8.095 8.150 -0.055 RESID 174 (C): HA 4.533 4.533 3.871 0.662 RESID 174 (C): CA 62.548 62.548 59.960 2.588 RESID 174 (C): CB 32.752 32.752 24.327 8.425 RESID 175 (T): N 114.669 114.669 117.604 -2.935 RESID 175 (T): HA 4.223 4.223 4.225 -0.002 RESID 175 (T): CA 58.983 58.983 62.369 -3.386 RESID 175 (T): CB 41.193 41.193 69.593 -28.400 RESID 175 (T): H 7.777 7.777 8.022 -0.245 RESID 176 (S): N 123.284 123.284 117.061 6.223 RESID 176 (S): HA 5.400 5.400 4.110 1.290 RESID 176 (S): CA 53.750 53.750 60.616 -6.866 RESID 176 (S): CB 41.230 41.230 61.127 -19.897 RESID 176 (S): H 8.627 8.627 8.727 -0.100 RESID 177 (N): N 126.182 126.182 119.186 6.996 RESID 177 (N): HA 5.188 5.188 4.515 0.673 RESID 177 (N): CA 52.124 52.124 55.761 -3.637 RESID 177 (N): CB 44.956 44.956 38.298 6.658 RESID 177 (N): H 9.319 9.319 8.076 1.243 RESID 178 (D): N 127.283 127.283 118.955 8.328 RESID 178 (D): HA 3.389 3.389 4.714 -1.325 RESID 178 (D): CA 57.272 57.272 54.843 2.429 RESID 178 (D): CB 30.650 30.650 41.684 -11.034 RESID 178 (D): H 8.514 8.514 8.022 0.492 RESID 179 (D): N 127.152 127.152 119.512 7.640 RESID 179 (D): HA 3.845 3.845 4.522 -0.677 RESID 179 (D): CA 60.860 60.860 56.317 4.543 RESID 179 (D): CB 40.141 40.141 41.643 -1.502 RESID 179 (D): H 8.021 8.021 8.273 -0.252 RESID 180 (Q): HA 4.973 4.973 4.502 0.471 RESID 180 (Q): CA 62.319 62.319 54.946 7.373 RESID 180 (Q): CB 32.671 32.671 32.076 0.595 RESID 181 (V): N 115.047 115.047 118.655 -3.608 RESID 181 (V): HA 4.488 4.488 4.720 -0.232 RESID 181 (V): CA 57.844 57.844 61.238 -3.394 RESID 181 (V): CB 48.058 48.058 31.239 16.819 RESID 181 (V): H 7.774 7.774 8.495 -0.721 RESID 182 (G): N 107.067 107.067 107.232 -0.165 RESID 182 (G): CA 43.868 43.868 44.888 -1.020 RESID 182 (G): H 8.198 8.198 7.962 0.236 RESID 183 (I): N 117.481 117.481 113.699 3.782 RESID 183 (I): HA 4.136 4.136 4.701 -0.565 RESID 183 (I): CA 54.404 54.404 58.812 -4.408 RESID 183 (I): CB 40.810 40.810 40.184 0.626 RESID 183 (I): H 7.996 7.996 7.199 0.797 RESID 184 (W): HA 3.050 3.050 4.883 -1.833 RESID 184 (W): CA 60.560 60.560 58.471 2.089 RESID 184 (W): CB 28.607 28.607 30.088 -1.481 RESID 185 (S): HA 4.185 4.185 4.129 0.056 RESID 185 (S): CA 62.568 62.568 61.757 0.811 RESID 185 (S): CB 32.022 32.022 63.866 -31.844 RESID 186 (G): N 116.001 116.001 105.859 10.142 RESID 186 (G): CA 61.916 61.916 43.523 18.393 RESID 186 (G): H 7.981 7.981 7.823 0.158 RESID 187 (P): HA 4.606 4.606 4.332 0.274 RESID 187 (P): CA 58.514 58.514 62.750 -4.236 RESID 187 (P): CB 41.515 41.515 32.504 9.011 RESID 188 (A): N 121.347 121.347 124.970 -3.623 RESID 188 (A): HA 4.042 4.042 3.747 0.295 RESID 188 (A): CA 63.212 63.212 51.167 12.045 RESID 188 (A): CB 68.710 68.710 17.694 51.016 RESID 188 (A): H 8.048 8.048 8.039 0.009 RESID 189 (P): HA 4.013 4.013 4.478 -0.465 RESID 189 (P): CA 55.113 55.113 62.655 -7.542 RESID 189 (P): CB 36.089 36.089 33.113 2.976 RESID 190 (Q): N 102.706 102.706 117.218 -14.512 RESID 190 (Q): CA 46.249 46.249 54.312 -8.063 RESID 190 (Q): H 7.051 7.051 8.160 -1.109 RESID 191 (C): N 118.446 118.446 120.524 -2.078 RESID 191 (C): HA 4.849 4.849 4.938 -0.089 RESID 191 (C): CA 52.399 52.399 58.476 -6.077 RESID 191 (C): CB 43.613 43.613 24.561 19.052 RESID 191 (C): H 8.738 8.738 8.565 0.173 N HA C CA CB H RESID 115 (T): ----- 0.002 ----- -7.969 ----- ----- RESID 116 (E): 9.232 0.066 ----- -4.843 -9.811 -0.450 RESID 117 (T): 11.363 0.329 ----- -6.848 -34.305 0.360 RESID 118 (P): ----- 0.216 ----- -4.639 33.016 ----- RESID 119 (I): -0.196 -0.120 ----- 0.928 2.028 -0.070 RESID 120 (C): -9.403 -0.722 ----- -3.211 4.309 -0.405 RESID 121 (D): -2.473 -0.400 ----- 0.404 -6.211 -0.065 RESID 123 (I): ----- 0.357 ----- 1.507 -4.133 ----- RESID 124 (P): ----- 0.164 ----- -9.885 ----- ----- RESID 125 (C): ----- -0.427 ----- 3.935 3.708 ----- RESID 126 (G): 10.679 ----- ----- 20.513 ----- 0.176 RESID 127 (L): -1.043 -0.333 ----- 1.339 -4.279 0.032 RESID 128 (P): ----- ----- ----- -14.572 ----- ----- RESID 129 (P): ----- 0.608 ----- -8.783 -1.079 ----- RESID 130 (T): 5.473 0.234 ----- -3.936 -34.581 0.629 RESID 131 (I): ----- 0.790 ----- ----- ----- 0.413 RESID 132 (T): 6.267 0.075 ----- -3.402 -37.751 -0.090 RESID 133 (N): 9.297 -0.436 ----- 7.187 0.263 -0.690 RESID 134 (G): 16.956 ----- ----- 10.856 ----- 0.922 RESID 135 (D): ----- ----- ----- -8.163 ----- ----- RESID 136 (F): -5.555 -0.036 ----- 4.525 -1.988 0.454 RESID 137 (I): -2.190 0.695 ----- -8.591 -8.219 -1.089 RESID 138 (S): 6.851 -0.582 ----- 1.377 -24.916 0.020 RESID 139 (T): 1.402 ----- ----- -19.489 ----- 0.228 RESID 140 (N): -2.837 -0.398 ----- 7.582 24.902 0.618 RESID 141 (R): -6.279 1.464 ----- -4.203 1.729 -0.260 RESID 142 (E): 4.673 0.270 ----- 3.799 7.745 0.918 RESID 143 (N): 1.494 0.408 ----- 1.488 -4.396 -0.478 RESID 144 (F): 0.180 0.545 ----- -0.520 2.671 -0.029 RESID 145 (H): -3.470 ----- ----- ----- 36.234 0.618 RESID 146 (Y): -5.292 1.186 ----- -6.128 2.955 -0.076 RESID 147 (G): 5.603 ----- ----- 18.467 ----- 0.610 RESID 148 (S): 8.060 -0.408 ----- -0.260 -31.975 0.449 RESID 149 (V): -11.002 ----- ----- -16.504 ----- 0.616 RESID 150 (V): -4.038 0.224 ----- -2.735 5.649 -1.110 RESID 151 (T): 2.463 -0.133 ----- -7.867 -37.261 1.610 RESID 152 (Y): 0.677 0.003 ----- -1.518 2.857 -0.637 RESID 153 (R): 9.728 -0.445 ----- 6.515 4.655 0.904 RESID 154 (C): -3.043 ----- ----- -16.316 ----- -0.399 RESID 155 (N): -6.142 -0.056 ----- 4.804 25.373 -0.511 RESID 156 (P): ----- -0.447 ----- -3.511 31.435 ----- RESID 157 (G): 6.243 ----- ----- 12.703 ----- -0.456 RESID 158 (S): 6.145 0.913 ----- -8.738 -38.591 -0.325 RESID 159 (G): 8.299 ----- ----- 16.262 ----- 0.912 RESID 160 (G): 18.794 ----- ----- 10.761 ----- 0.372 RESID 161 (R): 9.637 0.187 ----- 5.895 9.848 1.735 RESID 162 (K): -4.005 0.152 ----- 3.555 6.631 -0.615 RESID 163 (V): -2.405 0.475 ----- -6.004 30.721 -0.024 RESID 164 (F): ----- ----- ----- -8.351 ----- ----- RESID 165 (E): 4.500 ----- ----- ----- ----- -0.091 RESID 166 (L): -8.999 -0.051 ----- 5.817 26.666 -0.254 RESID 167 (V): -3.168 1.321 ----- -5.277 1.167 -0.449 RESID 168 (G): 11.767 ----- ----- 14.820 ----- 0.414 RESID 169 (E): 0.711 0.177 ----- 3.540 0.564 -0.875 RESID 170 (P): ----- -0.344 ----- -8.082 7.705 ----- RESID 171 (S): -4.072 -0.660 ----- 3.252 7.224 -0.393 RESID 172 (I): 3.797 -0.740 ----- -3.979 -10.495 -0.531 RESID 173 (Y): 2.795 -1.978 ----- 6.738 30.088 -0.055 RESID 174 (C): ----- 0.662 ----- 2.588 8.425 ----- RESID 175 (T): -2.935 -0.002 ----- -3.386 -28.400 -0.245 RESID 176 (S): 6.223 1.290 ----- -6.866 -19.897 -0.100 RESID 177 (N): 6.996 0.673 ----- -3.637 6.658 1.243 RESID 178 (D): 8.328 -1.325 ----- 2.429 -11.034 0.492 RESID 179 (D): 7.640 -0.677 ----- 4.543 -1.502 -0.252 RESID 180 (Q): ----- 0.471 ----- 7.373 0.595 ----- RESID 181 (V): -3.608 -0.232 ----- -3.394 16.819 -0.721 RESID 182 (G): -0.165 ----- ----- -1.020 ----- 0.236 RESID 183 (I): 3.782 -0.565 ----- -4.408 0.626 0.797 RESID 184 (W): ----- -1.833 ----- 2.089 -1.481 ----- RESID 185 (S): ----- 0.056 ----- 0.811 -31.844 ----- RESID 186 (G): 10.142 ----- ----- 18.393 ----- 0.158 RESID 187 (P): ----- 0.274 ----- -4.236 9.011 ----- RESID 188 (A): -3.623 0.295 ----- 12.045 51.016 0.009 RESID 189 (P): ----- -0.465 ----- -7.542 2.976 ----- RESID 190 (Q): -14.512 ----- ----- -8.063 ----- -1.109 RESID 191 (C): -2.078 -0.089 ----- -6.077 19.052 0.173 DATA CS_STAT_INFO N RMS: 7.108 ppm Count: 58 Average Difference: -1.960 +/- 6.892 ppm DATA CS_STAT_INFO HA RMS: 0.646 ppm Count: 61 Average Difference: -0.007 +/- 0.651 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: 8.198 ppm Count: 74 Average Difference: 0.390 +/- 8.245 ppm DATA CS_STAT_INFO CB RMS: 19.926 ppm Count: 57 Average Difference: -0.332 +/- 20.100 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 59 Average Difference: -0.055 +/- 0.627 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.485 -0.205 RESID 114 (D): CA 52.380 52.380 57.015 -4.635 RESID 114 (D): CB 19.100 19.100 41.186 -22.086 RESID 115 (T): HA 4.133 4.133 4.443 -0.310 RESID 115 (T): CA 57.124 57.124 62.258 -5.133 RESID 116 (E): N 125.215 125.215 118.156 7.059 RESID 116 (E): HA 4.324 4.324 4.166 0.158 RESID 116 (E): CA 52.161 52.161 57.189 -5.028 RESID 116 (E): CB 19.413 19.413 29.373 -9.960 RESID 116 (E): H 8.173 8.173 8.375 -0.202 RESID 117 (T): N 121.346 121.346 109.162 12.184 RESID 117 (T): HA 4.307 4.307 4.003 0.304 RESID 117 (T): CA 55.836 55.836 62.709 -6.873 RESID 117 (T): CB 34.041 34.041 68.274 -34.233 RESID 117 (T): H 8.239 8.239 7.919 0.320 RESID 118 (P): HA 4.714 4.714 4.402 0.312 RESID 118 (P): CA 57.765 57.765 62.812 -5.048 RESID 118 (P): CB 65.416 65.416 32.549 32.867 RESID 119 (I): N 122.073 122.073 121.623 0.450 RESID 119 (I): HA 4.088 4.088 4.242 -0.154 RESID 119 (I): CA 60.668 60.668 60.285 0.383 RESID 119 (I): CB 40.844 40.844 39.918 0.926 RESID 119 (I): H 8.237 8.237 8.066 0.171 RESID 120 (C): N 118.202 118.202 127.725 -9.523 RESID 120 (C): HA 4.191 4.191 5.238 -1.047 RESID 120 (C): CA 55.794 55.794 58.970 -3.176 RESID 120 (C): CB 30.674 30.674 26.162 4.512 RESID 120 (C): H 8.388 8.388 8.838 -0.450 RESID 121 (D): N 122.076 122.076 124.224 -2.148 RESID 121 (D): HA 4.689 4.689 4.924 -0.235 RESID 121 (D): CA 52.346 52.346 52.442 -0.096 RESID 121 (D): CB 38.108 38.108 44.038 -5.930 RESID 121 (D): H 8.567 8.567 8.921 -0.354 RESID 123 (I): HA 4.448 4.448 4.115 0.333 RESID 123 (I): CA 61.859 61.859 60.977 0.882 RESID 123 (I): CB 32.667 32.667 37.108 -4.441 RESID 124 (P): HA 4.657 4.657 4.425 0.232 RESID 124 (P): CA 53.080 53.080 65.708 -12.628 RESID 125 (C): HA 4.245 4.245 4.254 -0.009 RESID 125 (C): CA 61.934 61.934 59.870 2.064 RESID 125 (C): CB 31.233 31.233 25.374 5.859 RESID 126 (G): N 125.589 125.589 107.249 18.340 RESID 126 (G): CA 64.666 64.666 45.340 19.326 RESID 126 (G): H 8.097 8.097 8.192 -0.095 RESID 127 (L): N 119.407 119.407 118.956 0.451 RESID 127 (L): HA 3.929 3.929 4.105 -0.176 RESID 127 (L): CA 55.727 55.727 54.529 1.198 RESID 127 (L): CB 36.669 36.669 42.551 -5.882 RESID 127 (L): H 8.847 8.847 7.764 1.083 RESID 128 (P): CA 46.894 46.894 61.195 -14.301 RESID 129 (P): HA 4.951 4.951 4.387 0.564 RESID 129 (P): CA 54.412 54.412 62.679 -8.267 RESID 129 (P): CB 30.569 30.569 32.248 -1.679 RESID 130 (T): N 122.882 122.882 112.347 10.535 RESID 130 (T): HA 4.570 4.570 4.382 0.188 RESID 130 (T): CA 59.239 59.239 61.250 -2.011 RESID 130 (T): CB 34.719 34.719 69.758 -35.039 RESID 130 (T): H 8.832 8.832 8.077 0.755 RESID 131 (I): HA 4.568 4.568 4.169 0.399 RESID 131 (I): H 8.942 8.942 8.449 0.493 RESID 132 (T): N 126.918 126.918 121.978 4.940 RESID 132 (T): HA 4.089 4.089 4.080 0.009 RESID 132 (T): CA 62.464 62.464 64.259 -1.795 RESID 132 (T): CB 31.316 31.316 68.995 -37.679 RESID 132 (T): H 8.677 8.677 8.393 0.284 RESID 133 (N): N 126.685 126.685 117.506 9.179 RESID 133 (N): HA 4.058 4.058 4.702 -0.644 RESID 133 (N): CA 62.603 62.603 53.245 9.358 RESID 133 (N): CB 38.834 38.834 40.819 -1.985 RESID 133 (N): H 7.789 7.789 7.688 0.101 RESID 134 (G): N 123.283 123.283 111.648 11.635 RESID 134 (G): CA 55.828 55.828 44.926 10.902 RESID 134 (G): H 9.291 9.291 8.704 0.587 RESID 135 (D): CA 44.886 44.886 56.426 -11.540 RESID 136 (F): N 109.960 109.960 112.021 -2.061 RESID 136 (F): HA 4.864 4.864 4.763 0.101 RESID 136 (F): CA 60.603 60.603 55.792 4.811 RESID 136 (F): CB 38.328 38.328 41.254 -2.926 RESID 136 (F): H 8.019 8.019 7.451 0.568 RESID 137 (I): N 117.701 117.701 121.568 -3.867 RESID 137 (I): HA 4.524 4.524 3.882 0.642 RESID 137 (I): CA 55.782 55.782 63.339 -7.557 RESID 137 (I): CB 29.930 29.930 38.653 -8.723 RESID 137 (I): H 7.723 7.723 8.801 -1.078 RESID 138 (S): N 120.366 120.366 114.484 5.882 RESID 138 (S): HA 3.838 3.838 4.386 -0.548 RESID 138 (S): CA 59.292 59.292 58.959 0.333 RESID 138 (S): CB 39.432 39.432 64.143 -24.711 RESID 138 (S): H 8.288 8.288 8.268 0.020 RESID 139 (T): N 117.482 117.482 116.720 0.762 RESID 139 (T): CA 44.394 44.394 62.106 -17.712 RESID 139 (T): H 8.645 8.645 8.392 0.253 RESID 140 (N): N 117.508 117.508 119.691 -2.183 RESID 140 (N): HA 4.340 4.340 4.668 -0.328 RESID 140 (N): CA 60.556 60.556 54.739 5.817 RESID 140 (N): CB 64.053 64.053 39.129 24.924 RESID 140 (N): H 8.311 8.311 8.253 0.058 RESID 141 (R): N 119.664 119.664 116.755 2.909 RESID 141 (R): HA 5.788 5.788 4.312 1.476 RESID 141 (R): CA 54.325 54.325 56.078 -1.754 RESID 141 (R): CB 32.721 32.721 30.145 2.576 RESID 141 (R): H 8.085 8.085 8.004 0.081 RESID 142 (E): N 119.014 119.014 120.027 -1.013 RESID 142 (E): HA 4.797 4.797 4.268 0.529 RESID 142 (E): CA 59.257 59.257 56.256 3.001 RESID 142 (E): CB 40.878 40.878 29.598 11.280 RESID 142 (E): H 9.033 9.033 8.428 0.605 RESID 143 (N): N 117.963 117.963 121.182 -3.219 RESID 143 (N): HA 5.178 5.178 4.733 0.445 RESID 143 (N): CA 53.755 53.755 52.895 0.860 RESID 143 (N): CB 36.757 36.757 39.236 -2.479 RESID 143 (N): H 7.736 7.736 8.319 -0.583 RESID 144 (F): N 118.461 118.461 123.990 -5.529 RESID 144 (F): HA 5.370 5.370 4.901 0.469 RESID 144 (F): CA 56.974 56.974 57.533 -0.559 RESID 144 (F): CB 43.613 43.613 39.986 3.627 RESID 144 (F): H 8.377 8.377 8.889 -0.512 RESID 145 (H): N 113.596 113.596 123.223 -9.627 RESID 145 (H): CB 65.989 65.989 29.862 36.127 RESID 145 (H): H 8.953 8.953 9.168 -0.215 RESID 146 (Y): N 115.780 115.780 122.889 -7.109 RESID 146 (Y): HA 5.305 5.305 3.970 1.335 RESID 146 (Y): CA 53.135 53.135 60.205 -7.070 RESID 146 (Y): CB 41.928 41.928 38.222 3.706 RESID 146 (Y): H 8.633 8.633 7.397 1.236 RESID 147 (G): N 119.412 119.412 104.185 15.227 RESID 147 (G): CA 62.923 62.923 44.337 18.586 RESID 147 (G): H 8.421 8.421 7.583 0.838 RESID 148 (S): N 124.116 124.116 115.792 8.324 RESID 148 (S): HA 4.031 4.031 4.797 -0.766 RESID 148 (S): CA 57.857 57.857 57.293 0.564 RESID 148 (S): CB 31.971 31.971 66.483 -34.512 RESID 148 (S): H 8.009 8.009 7.478 0.531 RESID 149 (V): N 114.335 114.335 122.373 -8.038 RESID 149 (V): CA 43.615 43.615 60.059 -16.444 RESID 149 (V): H 8.809 8.809 8.382 0.427 RESID 150 (V): N 119.044 119.044 121.879 -2.835 RESID 150 (V): HA 4.801 4.801 4.653 0.148 RESID 150 (V): CA 56.455 56.455 59.328 -2.873 RESID 150 (V): CB 40.223 40.223 34.893 5.330 RESID 150 (V): H 7.992 7.992 8.882 -0.890 RESID 151 (T): N 119.651 119.651 118.057 1.594 RESID 151 (T): HA 4.788 4.788 5.074 -0.286 RESID 151 (T): CA 53.063 53.063 60.964 -7.901 RESID 151 (T): CB 33.355 33.355 70.650 -37.295 RESID 151 (T): H 9.504 9.504 8.052 1.452 RESID 152 (Y): N 126.372 126.372 125.934 0.438 RESID 152 (Y): HA 4.642 4.642 4.656 -0.014 RESID 152 (Y): CA 56.466 56.466 58.778 -2.312 RESID 152 (Y): CB 42.925 42.925 39.604 3.321 RESID 152 (Y): H 8.301 8.301 8.620 -0.319 RESID 153 (R): N 130.425 130.425 120.812 9.613 RESID 153 (R): HA 4.244 4.244 4.781 -0.537 RESID 153 (R): CA 60.698 60.698 54.277 6.421 RESID 153 (R): CB 38.044 38.044 33.725 4.319 RESID 153 (R): H 9.554 9.554 8.429 1.125 RESID 154 (C): N 116.505 116.505 121.924 -5.419 RESID 154 (C): CA 42.932 42.932 58.529 -15.597 RESID 154 (C): H 8.374 8.374 8.833 -0.459 RESID 155 (N): N 116.745 116.745 121.212 -4.467 RESID 155 (N): HA 4.559 4.559 5.181 -0.622 RESID 155 (N): CA 57.875 57.875 50.833 7.042 RESID 155 (N): CB 64.014 64.014 38.569 25.445 RESID 155 (N): H 8.568 8.568 8.588 -0.020 RESID 156 (P): HA 4.409 4.409 4.724 -0.315 RESID 156 (P): CA 59.214 59.214 62.575 -3.361 RESID 156 (P): CB 64.008 64.008 32.383 31.625 RESID 157 (G): N 115.269 115.269 109.713 5.556 RESID 157 (G): CA 56.889 56.889 45.749 11.140 RESID 157 (G): H 7.846 7.846 8.159 -0.313 RESID 158 (S): N 121.965 121.965 116.741 5.224 RESID 158 (S): HA 5.110 5.110 4.354 0.756 RESID 158 (S): CA 51.534 51.534 59.535 -8.001 RESID 158 (S): CB 24.477 24.477 63.312 -38.835 RESID 158 (S): H 8.203 8.203 8.024 0.179 RESID 159 (G): N 117.475 117.475 106.629 10.846 RESID 159 (G): CA 61.271 61.271 44.721 16.549 RESID 159 (G): H 9.325 9.325 7.570 1.755 RESID 160 (G): N 127.470 127.470 108.458 19.012 RESID 160 (G): CA 55.234 55.234 45.083 10.151 RESID 160 (G): H 8.279 8.279 8.400 -0.121 RESID 161 (R): N 126.446 126.446 119.041 7.405 RESID 161 (R): HA 4.833 4.833 4.627 0.206 RESID 161 (R): CA 59.953 59.953 54.123 5.830 RESID 161 (R): CB 42.214 42.214 32.241 9.973 RESID 161 (R): H 9.202 9.202 8.179 1.023 RESID 162 (K): N 118.446 118.446 122.610 -4.164 RESID 162 (K): HA 4.379 4.379 4.391 -0.012 RESID 162 (K): CA 61.152 61.152 55.963 5.189 RESID 162 (K): CB 39.464 39.464 32.793 6.671 RESID 162 (K): H 7.933 7.933 8.595 -0.662 RESID 163 (V): N 121.345 121.345 116.817 4.528 RESID 163 (V): HA 4.480 4.480 4.039 0.441 RESID 163 (V): CA 56.460 56.460 61.798 -5.338 RESID 163 (V): CB 63.736 63.736 32.458 31.278 RESID 163 (V): H 8.292 8.292 8.300 -0.008 RESID 164 (F): CA 47.422 47.422 55.793 -8.371 RESID 165 (E): N 126.364 126.364 121.852 4.512 RESID 165 (E): H 8.647 8.647 8.787 -0.140 RESID 166 (L): N 114.568 114.568 124.916 -10.348 RESID 166 (L): HA 4.654 4.654 5.003 -0.349 RESID 166 (L): CA 59.507 59.507 53.104 6.403 RESID 166 (L): CB 71.063 71.063 45.393 25.670 RESID 166 (L): H 7.941 7.941 8.327 -0.386 RESID 167 (V): N 118.927 118.927 124.213 -5.286 RESID 167 (V): HA 5.107 5.107 4.028 1.079 RESID 167 (V): CA 59.619 59.619 62.831 -3.212 RESID 167 (V): CB 33.215 33.215 32.122 1.093 RESID 167 (V): H 8.115 8.115 8.069 0.046 RESID 168 (G): N 119.014 119.014 116.939 2.075 RESID 168 (G): CA 59.771 59.771 46.142 13.629 RESID 168 (G): H 8.838 8.838 8.890 -0.052 RESID 169 (E): N 122.073 122.073 119.836 2.237 RESID 169 (E): HA 5.061 5.061 4.887 0.174 RESID 169 (E): CA 56.454 56.454 53.302 3.152 RESID 169 (E): CB 30.486 30.486 30.383 0.103 RESID 169 (E): H 7.482 7.482 8.180 -0.698 RESID 170 (P): HA 4.167 4.167 4.447 -0.280 RESID 170 (P): CA 55.799 55.799 63.775 -7.976 RESID 170 (P): CB 39.827 39.827 32.189 7.638 RESID 171 (S): N 112.386 112.386 115.191 -2.805 RESID 171 (S): HA 4.628 4.628 5.397 -0.769 RESID 171 (S): CA 60.236 60.236 57.167 3.069 RESID 171 (S): CB 71.378 71.378 63.783 7.595 RESID 171 (S): H 7.505 7.505 7.839 -0.334 RESID 172 (I): N 122.317 122.317 118.895 3.422 RESID 172 (I): HA 4.349 4.349 5.068 -0.719 RESID 172 (I): CA 55.595 55.595 59.226 -3.631 RESID 172 (I): CB 31.046 31.046 42.007 -10.961 RESID 172 (I): H 8.193 8.193 8.856 -0.663 RESID 173 (Y): N 120.625 120.625 117.835 2.790 RESID 173 (Y): HA 3.650 3.650 5.672 -2.022 RESID 173 (Y): CA 61.902 61.902 55.221 6.681 RESID 173 (Y): CB 70.020 70.020 40.184 29.836 RESID 173 (Y): H 8.095 8.095 7.815 0.280 RESID 174 (C): HA 4.533 4.533 3.943 0.590 RESID 174 (C): CA 62.548 62.548 59.873 2.675 RESID 174 (C): CB 32.752 32.752 25.269 7.483 RESID 175 (T): N 114.669 114.669 119.968 -5.299 RESID 175 (T): HA 4.223 4.223 4.679 -0.456 RESID 175 (T): CA 58.983 58.983 61.648 -2.665 RESID 175 (T): CB 41.193 41.193 69.091 -27.898 RESID 175 (T): H 7.777 7.777 8.366 -0.589 RESID 176 (S): N 123.284 123.284 118.905 4.379 RESID 176 (S): HA 5.400 5.400 4.246 1.154 RESID 176 (S): CA 53.750 53.750 62.046 -8.296 RESID 176 (S): CB 41.230 41.230 63.013 -21.783 RESID 176 (S): H 8.627 8.627 8.835 -0.208 RESID 177 (N): N 126.182 126.182 116.727 9.455 RESID 177 (N): HA 5.188 5.188 4.511 0.677 RESID 177 (N): CA 52.124 52.124 55.541 -3.417 RESID 177 (N): CB 44.956 44.956 38.245 6.711 RESID 177 (N): H 9.319 9.319 8.666 0.653 RESID 178 (D): N 127.283 127.283 118.916 8.367 RESID 178 (D): HA 3.389 3.389 4.561 -1.172 RESID 178 (D): CA 57.272 57.272 56.288 0.984 RESID 178 (D): CB 30.650 30.650 41.495 -10.845 RESID 178 (D): H 8.514 8.514 8.063 0.451 RESID 179 (D): N 127.152 127.152 118.526 8.626 RESID 179 (D): HA 3.845 3.845 4.829 -0.984 RESID 179 (D): CA 60.860 60.860 53.068 7.792 RESID 179 (D): CB 40.141 40.141 41.589 -1.448 RESID 179 (D): H 8.021 8.021 7.825 0.196 RESID 180 (Q): HA 4.973 4.973 4.075 0.898 RESID 180 (Q): CA 62.319 62.319 58.312 4.008 RESID 180 (Q): CB 32.671 32.671 29.404 3.267 RESID 181 (V): N 115.047 115.047 116.596 -1.549 RESID 181 (V): HA 4.488 4.488 4.514 -0.026 RESID 181 (V): CA 57.844 57.844 61.969 -4.125 RESID 181 (V): CB 48.058 48.058 33.480 14.578 RESID 181 (V): H 7.774 7.774 7.755 0.019 RESID 182 (G): N 107.067 107.067 113.946 -6.879 RESID 182 (G): CA 43.868 43.868 46.175 -2.307 RESID 182 (G): H 8.198 8.198 8.459 -0.261 RESID 183 (I): N 117.481 117.481 111.693 5.788 RESID 183 (I): HA 4.136 4.136 4.549 -0.413 RESID 183 (I): CA 54.404 54.404 57.748 -3.345 RESID 183 (I): CB 40.810 40.810 40.307 0.503 RESID 183 (I): H 7.996 7.996 7.415 0.581 RESID 184 (W): HA 3.050 3.050 4.775 -1.725 RESID 184 (W): CA 60.560 60.560 58.386 2.174 RESID 184 (W): CB 28.607 28.607 30.211 -1.604 RESID 185 (S): HA 4.185 4.185 4.123 0.062 RESID 185 (S): CA 62.568 62.568 59.450 3.118 RESID 185 (S): CB 32.022 32.022 63.701 -31.679 RESID 186 (G): N 116.001 116.001 108.375 7.626 RESID 186 (G): CA 61.916 61.916 44.070 17.846 RESID 186 (G): H 7.981 7.981 7.585 0.396 RESID 187 (P): HA 4.606 4.606 4.270 0.336 RESID 187 (P): CA 58.514 58.514 62.601 -4.087 RESID 187 (P): CB 41.515 41.515 32.839 8.676 RESID 188 (A): N 121.347 121.347 124.108 -2.761 RESID 188 (A): HA 4.042 4.042 3.514 0.528 RESID 188 (A): CA 63.212 63.212 50.945 12.267 RESID 188 (A): CB 68.710 68.710 17.407 51.303 RESID 188 (A): H 8.048 8.048 8.038 0.010 RESID 189 (P): HA 4.013 4.013 4.250 -0.237 RESID 189 (P): CA 55.113 55.113 62.733 -7.620 RESID 189 (P): CB 36.089 36.089 32.422 3.667 RESID 190 (Q): N 102.706 102.706 119.757 -17.051 RESID 190 (Q): CA 46.249 46.249 54.011 -7.762 RESID 190 (Q): H 7.051 7.051 8.297 -1.246 RESID 191 (C): N 118.446 118.446 121.685 -3.239 RESID 191 (C): HA 4.849 4.849 4.749 0.100 RESID 191 (C): CA 52.399 52.399 58.125 -5.726 RESID 191 (C): CB 43.613 43.613 24.387 19.226 RESID 191 (C): H 8.738 8.738 8.590 0.148 N HA C CA CB H RESID 115 (T): ----- -0.310 ----- -5.133 ----- ----- RESID 116 (E): 7.059 0.158 ----- -5.028 -9.960 -0.202 RESID 117 (T): 12.184 0.304 ----- -6.873 -34.233 0.320 RESID 118 (P): ----- 0.312 ----- -5.048 32.867 ----- RESID 119 (I): 0.450 -0.154 ----- 0.383 0.926 0.171 RESID 120 (C): -9.523 -1.047 ----- -3.176 4.512 -0.450 RESID 121 (D): -2.148 -0.235 ----- -0.096 -5.930 -0.354 RESID 123 (I): ----- 0.333 ----- 0.882 -4.441 ----- RESID 124 (P): ----- 0.232 ----- -12.628 ----- ----- RESID 125 (C): ----- -0.009 ----- 2.064 5.859 ----- RESID 126 (G): 18.340 ----- ----- 19.326 ----- -0.095 RESID 127 (L): 0.451 -0.176 ----- 1.198 -5.882 1.083 RESID 128 (P): ----- ----- ----- -14.301 ----- ----- RESID 129 (P): ----- 0.564 ----- -8.267 -1.679 ----- RESID 130 (T): 10.535 0.188 ----- -2.011 -35.039 0.755 RESID 131 (I): ----- 0.399 ----- ----- ----- 0.493 RESID 132 (T): 4.940 0.009 ----- -1.795 -37.679 0.284 RESID 133 (N): 9.179 -0.644 ----- 9.358 -1.985 0.101 RESID 134 (G): 11.635 ----- ----- 10.902 ----- 0.587 RESID 135 (D): ----- ----- ----- -11.540 ----- ----- RESID 136 (F): -2.061 0.101 ----- 4.811 -2.926 0.568 RESID 137 (I): -3.867 0.642 ----- -7.557 -8.723 -1.078 RESID 138 (S): 5.882 -0.548 ----- 0.333 -24.711 0.020 RESID 139 (T): 0.762 ----- ----- -17.712 ----- 0.253 RESID 140 (N): -2.183 -0.328 ----- 5.817 24.924 0.058 RESID 141 (R): 2.909 1.476 ----- -1.754 2.576 0.081 RESID 142 (E): -1.013 0.529 ----- 3.001 11.280 0.605 RESID 143 (N): -3.219 0.445 ----- 0.860 -2.479 -0.583 RESID 144 (F): -5.529 0.469 ----- -0.559 3.627 -0.512 RESID 145 (H): -9.627 ----- ----- ----- 36.127 -0.215 RESID 146 (Y): -7.109 1.335 ----- -7.070 3.706 1.236 RESID 147 (G): 15.227 ----- ----- 18.586 ----- 0.838 RESID 148 (S): 8.324 -0.766 ----- 0.564 -34.512 0.531 RESID 149 (V): -8.038 ----- ----- -16.444 ----- 0.427 RESID 150 (V): -2.835 0.148 ----- -2.873 5.330 -0.890 RESID 151 (T): 1.594 -0.286 ----- -7.901 -37.295 1.452 RESID 152 (Y): 0.438 -0.014 ----- -2.312 3.321 -0.319 RESID 153 (R): 9.613 -0.537 ----- 6.421 4.319 1.125 RESID 154 (C): -5.419 ----- ----- -15.597 ----- -0.459 RESID 155 (N): -4.467 -0.622 ----- 7.042 25.445 -0.020 RESID 156 (P): ----- -0.315 ----- -3.361 31.625 ----- RESID 157 (G): 5.556 ----- ----- 11.140 ----- -0.313 RESID 158 (S): 5.224 0.756 ----- -8.001 -38.835 0.179 RESID 159 (G): 10.846 ----- ----- 16.549 ----- 1.755 RESID 160 (G): 19.012 ----- ----- 10.151 ----- -0.121 RESID 161 (R): 7.405 0.206 ----- 5.830 9.973 1.023 RESID 162 (K): -4.164 -0.012 ----- 5.189 6.671 -0.662 RESID 163 (V): 4.528 0.441 ----- -5.338 31.278 -0.008 RESID 164 (F): ----- ----- ----- -8.371 ----- ----- RESID 165 (E): 4.512 ----- ----- ----- ----- -0.140 RESID 166 (L): -10.348 -0.349 ----- 6.403 25.670 -0.386 RESID 167 (V): -5.286 1.079 ----- -3.212 1.093 0.046 RESID 168 (G): 2.075 ----- ----- 13.629 ----- -0.052 RESID 169 (E): 2.237 0.174 ----- 3.152 0.103 -0.698 RESID 170 (P): ----- -0.280 ----- -7.976 7.638 ----- RESID 171 (S): -2.805 -0.769 ----- 3.069 7.595 -0.334 RESID 172 (I): 3.422 -0.719 ----- -3.631 -10.961 -0.663 RESID 173 (Y): 2.790 -2.022 ----- 6.681 29.836 0.280 RESID 174 (C): ----- 0.590 ----- 2.675 7.483 ----- RESID 175 (T): -5.299 -0.456 ----- -2.665 -27.898 -0.589 RESID 176 (S): 4.379 1.154 ----- -8.296 -21.783 -0.208 RESID 177 (N): 9.455 0.677 ----- -3.417 6.711 0.653 RESID 178 (D): 8.367 -1.172 ----- 0.984 -10.845 0.451 RESID 179 (D): 8.626 -0.984 ----- 7.792 -1.448 0.196 RESID 180 (Q): ----- 0.898 ----- 4.008 3.267 ----- RESID 181 (V): -1.549 -0.026 ----- -4.125 14.578 0.019 RESID 182 (G): -6.879 ----- ----- -2.307 ----- -0.261 RESID 183 (I): 5.788 -0.413 ----- -3.345 0.503 0.581 RESID 184 (W): ----- -1.725 ----- 2.174 -1.604 ----- RESID 185 (S): ----- 0.062 ----- 3.118 -31.679 ----- RESID 186 (G): 7.626 ----- ----- 17.846 ----- 0.396 RESID 187 (P): ----- 0.336 ----- -4.087 8.676 ----- RESID 188 (A): -2.761 0.528 ----- 12.267 51.303 0.010 RESID 189 (P): ----- -0.237 ----- -7.620 3.667 ----- RESID 190 (Q): -17.051 ----- ----- -7.762 ----- -1.246 RESID 191 (C): -3.239 0.100 ----- -5.726 19.226 0.148 DATA CS_STAT_INFO N RMS: 7.554 ppm Count: 58 Average Difference: -1.809 +/- 7.398 ppm DATA CS_STAT_INFO HA RMS: 0.659 ppm Count: 61 Average Difference: -0.000 +/- 0.665 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: 8.057 ppm Count: 74 Average Difference: 0.342 +/- 8.104 ppm DATA CS_STAT_INFO CB RMS: 20.055 ppm Count: 57 Average Difference: -0.300 +/- 20.231 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 59 Average Difference: -0.099 +/- 0.606 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.434 -0.154 RESID 114 (D): CA 52.380 52.380 56.731 -4.351 RESID 114 (D): CB 19.100 19.100 40.902 -21.802 RESID 115 (T): HA 4.133 4.133 4.192 -0.059 RESID 115 (T): CA 57.124 57.124 64.104 -6.980 RESID 116 (E): N 125.215 125.215 115.068 10.147 RESID 116 (E): HA 4.324 4.324 4.293 0.031 RESID 116 (E): CA 52.161 52.161 57.329 -5.168 RESID 116 (E): CB 19.413 19.413 28.463 -9.050 RESID 116 (E): H 8.173 8.173 8.583 -0.410 RESID 117 (T): N 121.346 121.346 111.484 9.862 RESID 117 (T): HA 4.307 4.307 4.005 0.302 RESID 117 (T): CA 55.836 55.836 62.665 -6.829 RESID 117 (T): CB 34.041 34.041 68.598 -34.557 RESID 117 (T): H 8.239 8.239 7.827 0.412 RESID 118 (P): HA 4.714 4.714 4.429 0.285 RESID 118 (P): CA 57.765 57.765 62.371 -4.606 RESID 118 (P): CB 65.416 65.416 32.566 32.850 RESID 119 (I): N 122.073 122.073 120.254 1.819 RESID 119 (I): HA 4.088 4.088 4.146 -0.058 RESID 119 (I): CA 60.668 60.668 60.116 0.552 RESID 119 (I): CB 40.844 40.844 40.297 0.547 RESID 119 (I): H 8.237 8.237 8.122 0.115 RESID 120 (C): N 118.202 118.202 127.876 -9.674 RESID 120 (C): HA 4.191 4.191 5.022 -0.831 RESID 120 (C): CA 55.794 55.794 58.895 -3.101 RESID 120 (C): CB 30.674 30.674 26.020 4.654 RESID 120 (C): H 8.388 8.388 8.722 -0.334 RESID 121 (D): N 122.076 122.076 124.571 -2.495 RESID 121 (D): HA 4.689 4.689 5.086 -0.397 RESID 121 (D): CA 52.346 52.346 52.371 -0.025 RESID 121 (D): CB 38.108 38.108 44.301 -6.193 RESID 121 (D): H 8.567 8.567 9.022 -0.455 RESID 123 (I): HA 4.448 4.448 4.147 0.301 RESID 123 (I): CA 61.859 61.859 60.520 1.339 RESID 123 (I): CB 32.667 32.667 37.513 -4.846 RESID 124 (P): HA 4.657 4.657 3.844 0.813 RESID 124 (P): CA 53.080 53.080 64.043 -10.963 RESID 125 (C): HA 4.245 4.245 4.102 0.143 RESID 125 (C): CA 61.934 61.934 58.339 3.595 RESID 125 (C): CB 31.233 31.233 24.873 6.360 RESID 126 (G): N 125.589 125.589 108.344 17.245 RESID 126 (G): CA 64.666 64.666 44.051 20.615 RESID 126 (G): H 8.097 8.097 8.259 -0.162 RESID 127 (L): N 119.407 119.407 122.645 -3.238 RESID 127 (L): HA 3.929 3.929 4.142 -0.213 RESID 127 (L): CA 55.727 55.727 54.436 1.291 RESID 127 (L): CB 36.669 36.669 41.215 -4.546 RESID 127 (L): H 8.847 8.847 8.547 0.300 RESID 128 (P): CA 46.894 46.894 60.419 -13.525 RESID 129 (P): HA 4.951 4.951 4.395 0.556 RESID 129 (P): CA 54.412 54.412 63.146 -8.734 RESID 129 (P): CB 30.569 30.569 31.732 -1.163 RESID 130 (T): N 122.882 122.882 116.815 6.067 RESID 130 (T): HA 4.570 4.570 4.352 0.218 RESID 130 (T): CA 59.239 59.239 62.154 -2.915 RESID 130 (T): CB 34.719 34.719 69.612 -34.892 RESID 130 (T): H 8.832 8.832 8.055 0.777 RESID 131 (I): HA 4.568 4.568 3.833 0.735 RESID 131 (I): H 8.942 8.942 8.528 0.414 RESID 132 (T): N 126.918 126.918 121.602 5.316 RESID 132 (T): HA 4.089 4.089 4.074 0.015 RESID 132 (T): CA 62.464 62.464 65.466 -3.002 RESID 132 (T): CB 31.316 31.316 68.584 -37.268 RESID 132 (T): H 8.677 8.677 8.720 -0.043 RESID 133 (N): N 126.685 126.685 117.086 9.599 RESID 133 (N): HA 4.058 4.058 4.779 -0.722 RESID 133 (N): CA 62.603 62.603 53.016 9.587 RESID 133 (N): CB 38.834 38.834 39.189 -0.355 RESID 133 (N): H 7.789 7.789 8.482 -0.693 RESID 134 (G): N 123.283 123.283 108.172 15.111 RESID 134 (G): CA 55.828 55.828 44.939 10.889 RESID 134 (G): H 9.291 9.291 7.674 1.617 RESID 135 (D): CA 44.886 44.886 52.932 -8.046 RESID 136 (F): N 109.960 109.960 113.897 -3.937 RESID 136 (F): HA 4.864 4.864 4.884 -0.020 RESID 136 (F): CA 60.603 60.603 56.503 4.100 RESID 136 (F): CB 38.328 38.328 40.931 -2.603 RESID 136 (F): H 8.019 8.019 7.616 0.403 RESID 137 (I): N 117.701 117.701 119.692 -1.991 RESID 137 (I): HA 4.524 4.524 3.861 0.663 RESID 137 (I): CA 55.782 55.782 64.249 -8.467 RESID 137 (I): CB 29.930 29.930 38.307 -8.377 RESID 137 (I): H 7.723 7.723 8.738 -1.015 RESID 138 (S): N 120.366 120.366 114.395 5.971 RESID 138 (S): HA 3.838 3.838 4.440 -0.602 RESID 138 (S): CA 59.292 59.292 59.719 -0.427 RESID 138 (S): CB 39.432 39.432 64.274 -24.842 RESID 138 (S): H 8.288 8.288 8.404 -0.116 RESID 139 (T): N 117.482 117.482 117.901 -0.419 RESID 139 (T): CA 44.394 44.394 65.044 -20.650 RESID 139 (T): H 8.645 8.645 8.444 0.201 RESID 140 (N): N 117.508 117.508 120.132 -2.624 RESID 140 (N): HA 4.340 4.340 4.761 -0.421 RESID 140 (N): CA 60.556 60.556 52.640 7.916 RESID 140 (N): CB 64.053 64.053 38.439 25.614 RESID 140 (N): H 8.311 8.311 8.273 0.038 RESID 141 (R): N 119.664 119.664 124.674 -5.010 RESID 141 (R): HA 5.788 5.788 3.923 1.865 RESID 141 (R): CA 54.325 54.325 58.441 -4.116 RESID 141 (R): CB 32.721 32.721 30.840 1.881 RESID 141 (R): H 8.085 8.085 8.570 -0.485 RESID 142 (E): N 119.014 119.014 117.598 1.416 RESID 142 (E): HA 4.797 4.797 4.425 0.372 RESID 142 (E): CA 59.257 59.257 56.121 3.136 RESID 142 (E): CB 40.878 40.878 30.483 10.395 RESID 142 (E): H 9.033 9.033 7.867 1.166 RESID 143 (N): N 117.963 117.963 118.995 -1.032 RESID 143 (N): HA 5.178 5.178 4.633 0.545 RESID 143 (N): CA 53.755 53.755 52.829 0.926 RESID 143 (N): CB 36.757 36.757 40.130 -3.373 RESID 143 (N): H 7.736 7.736 8.471 -0.735 RESID 144 (F): N 118.461 118.461 120.040 -1.579 RESID 144 (F): HA 5.370 5.370 4.688 0.682 RESID 144 (F): CA 56.974 56.974 58.020 -1.046 RESID 144 (F): CB 43.613 43.613 39.581 4.032 RESID 144 (F): H 8.377 8.377 8.298 0.079 RESID 145 (H): N 113.596 113.596 117.485 -3.889 RESID 145 (H): CB 65.989 65.989 30.277 35.712 RESID 145 (H): H 8.953 8.953 8.673 0.280 RESID 146 (Y): N 115.780 115.780 120.910 -5.130 RESID 146 (Y): HA 5.305 5.305 4.005 1.300 RESID 146 (Y): CA 53.135 53.135 59.841 -6.706 RESID 146 (Y): CB 41.928 41.928 38.593 3.336 RESID 146 (Y): H 8.633 8.633 8.196 0.437 RESID 147 (G): N 119.412 119.412 113.504 5.908 RESID 147 (G): CA 62.923 62.923 44.368 18.555 RESID 147 (G): H 8.421 8.421 7.934 0.487 RESID 148 (S): N 124.116 124.116 116.743 7.373 RESID 148 (S): HA 4.031 4.031 4.580 -0.549 RESID 148 (S): CA 57.857 57.857 59.368 -1.511 RESID 148 (S): CB 31.971 31.971 64.293 -32.322 RESID 148 (S): H 8.009 8.009 7.484 0.525 RESID 149 (V): N 114.335 114.335 122.738 -8.403 RESID 149 (V): CA 43.615 43.615 60.667 -17.052 RESID 149 (V): H 8.809 8.809 8.186 0.623 RESID 150 (V): N 119.044 119.044 121.158 -2.114 RESID 150 (V): HA 4.801 4.801 4.611 0.190 RESID 150 (V): CA 56.455 56.455 59.254 -2.799 RESID 150 (V): CB 40.223 40.223 34.648 5.575 RESID 150 (V): H 7.992 7.992 8.787 -0.795 RESID 151 (T): N 119.651 119.651 118.061 1.590 RESID 151 (T): HA 4.788 4.788 4.737 0.051 RESID 151 (T): CA 53.063 53.063 61.569 -8.506 RESID 151 (T): CB 33.355 33.355 71.523 -38.168 RESID 151 (T): H 9.504 9.504 8.099 1.405 RESID 152 (Y): N 126.372 126.372 124.632 1.740 RESID 152 (Y): HA 4.642 4.642 4.744 -0.102 RESID 152 (Y): CA 56.466 56.466 58.206 -1.740 RESID 152 (Y): CB 42.925 42.925 39.991 2.934 RESID 152 (Y): H 8.301 8.301 7.980 0.321 RESID 153 (R): N 130.425 130.425 122.586 7.839 RESID 153 (R): HA 4.244 4.244 4.670 -0.426 RESID 153 (R): CA 60.698 60.698 54.167 6.531 RESID 153 (R): CB 38.044 38.044 32.532 5.512 RESID 153 (R): H 9.554 9.554 8.825 0.729 RESID 154 (C): N 116.505 116.505 119.311 -2.806 RESID 154 (C): CA 42.932 42.932 57.459 -14.527 RESID 154 (C): H 8.374 8.374 8.511 -0.137 RESID 155 (N): N 116.745 116.745 120.282 -3.537 RESID 155 (N): HA 4.559 4.559 5.008 -0.449 RESID 155 (N): CA 57.875 57.875 50.315 7.560 RESID 155 (N): CB 64.014 64.014 40.379 23.635 RESID 155 (N): H 8.568 8.568 8.294 0.274 RESID 156 (P): HA 4.409 4.409 4.862 -0.453 RESID 156 (P): CA 59.214 59.214 63.268 -4.054 RESID 156 (P): CB 64.008 64.008 32.400 31.608 RESID 157 (G): N 115.269 115.269 111.315 3.954 RESID 157 (G): CA 56.889 56.889 45.510 11.379 RESID 157 (G): H 7.846 7.846 8.280 -0.434 RESID 158 (S): N 121.965 121.965 116.822 5.143 RESID 158 (S): HA 5.110 5.110 4.356 0.754 RESID 158 (S): CA 51.534 51.534 60.004 -8.470 RESID 158 (S): CB 24.477 24.477 63.607 -39.130 RESID 158 (S): H 8.203 8.203 8.434 -0.231 RESID 159 (G): N 117.475 117.475 107.173 10.302 RESID 159 (G): CA 61.271 61.271 44.494 16.777 RESID 159 (G): H 9.325 9.325 7.883 1.442 RESID 160 (G): N 127.470 127.470 109.373 18.097 RESID 160 (G): CA 55.234 55.234 44.840 10.394 RESID 160 (G): H 8.279 8.279 8.336 -0.057 RESID 161 (R): N 126.446 126.446 120.230 6.216 RESID 161 (R): HA 4.833 4.833 4.559 0.274 RESID 161 (R): CA 59.953 59.953 54.765 5.188 RESID 161 (R): CB 42.214 42.214 32.608 9.606 RESID 161 (R): H 9.202 9.202 7.862 1.340 RESID 162 (K): N 118.446 118.446 126.193 -7.747 RESID 162 (K): HA 4.379 4.379 4.180 0.199 RESID 162 (K): CA 61.152 61.152 56.459 4.693 RESID 162 (K): CB 39.464 39.464 32.492 6.971 RESID 162 (K): H 7.933 7.933 8.621 -0.688 RESID 163 (V): N 121.345 121.345 121.289 0.056 RESID 163 (V): HA 4.480 4.480 4.270 0.210 RESID 163 (V): CA 56.460 56.460 61.892 -5.432 RESID 163 (V): CB 63.736 63.736 32.724 31.012 RESID 163 (V): H 8.292 8.292 8.467 -0.175 RESID 164 (F): CA 47.422 47.422 55.822 -8.400 RESID 165 (E): N 126.364 126.364 120.076 6.288 RESID 165 (E): H 8.647 8.647 8.384 0.263 RESID 166 (L): N 114.568 114.568 124.549 -9.981 RESID 166 (L): HA 4.654 4.654 4.458 0.196 RESID 166 (L): CA 59.507 59.507 54.884 4.623 RESID 166 (L): CB 71.063 71.063 43.221 27.842 RESID 166 (L): H 7.941 7.941 8.596 -0.655 RESID 167 (V): N 118.927 118.927 124.918 -5.991 RESID 167 (V): HA 5.107 5.107 3.843 1.264 RESID 167 (V): CA 59.619 59.619 63.912 -4.293 RESID 167 (V): CB 33.215 33.215 31.957 1.258 RESID 167 (V): H 8.115 8.115 8.456 -0.341 RESID 168 (G): N 119.014 119.014 106.766 12.248 RESID 168 (G): CA 59.771 59.771 45.089 14.682 RESID 168 (G): H 8.838 8.838 8.191 0.647 RESID 169 (E): N 122.073 122.073 121.011 1.062 RESID 169 (E): HA 5.061 5.061 4.792 0.270 RESID 169 (E): CA 56.454 56.454 52.989 3.465 RESID 169 (E): CB 30.486 30.486 30.577 -0.091 RESID 169 (E): H 7.482 7.482 8.226 -0.744 RESID 170 (P): HA 4.167 4.167 4.410 -0.243 RESID 170 (P): CA 55.799 55.799 63.728 -7.929 RESID 170 (P): CB 39.827 39.827 32.435 7.392 RESID 171 (S): N 112.386 112.386 115.175 -2.789 RESID 171 (S): HA 4.628 4.628 4.700 -0.072 RESID 171 (S): CA 60.236 60.236 58.532 1.704 RESID 171 (S): CB 71.378 71.378 63.889 7.489 RESID 171 (S): H 7.505 7.505 7.793 -0.288 RESID 172 (I): N 122.317 122.317 121.380 0.937 RESID 172 (I): HA 4.349 4.349 4.534 -0.185 RESID 172 (I): CA 55.595 55.595 59.246 -3.651 RESID 172 (I): CB 31.046 31.046 41.272 -10.226 RESID 172 (I): H 8.193 8.193 8.497 -0.304 RESID 173 (Y): N 120.625 120.625 117.789 2.836 RESID 173 (Y): HA 3.650 3.650 5.571 -1.921 RESID 173 (Y): CA 61.902 61.902 55.162 6.740 RESID 173 (Y): CB 70.020 70.020 40.036 29.984 RESID 173 (Y): H 8.095 8.095 8.427 -0.332 RESID 174 (C): HA 4.533 4.533 4.099 0.434 RESID 174 (C): CA 62.548 62.548 59.605 2.943 RESID 174 (C): CB 32.752 32.752 24.764 7.988 RESID 175 (T): N 114.669 114.669 122.224 -7.555 RESID 175 (T): HA 4.223 4.223 4.804 -0.581 RESID 175 (T): CA 58.983 58.983 60.869 -1.886 RESID 175 (T): CB 41.193 41.193 68.823 -27.630 RESID 175 (T): H 7.777 7.777 7.945 -0.168 RESID 176 (S): N 123.284 123.284 120.667 2.617 RESID 176 (S): HA 5.400 5.400 4.349 1.051 RESID 176 (S): CA 53.750 53.750 60.293 -6.543 RESID 176 (S): CB 41.230 41.230 63.588 -22.358 RESID 176 (S): H 8.627 8.627 8.283 0.344 RESID 177 (N): N 126.182 126.182 118.712 7.470 RESID 177 (N): HA 5.188 5.188 4.512 0.676 RESID 177 (N): CA 52.124 52.124 55.552 -3.428 RESID 177 (N): CB 44.956 44.956 38.271 6.685 RESID 177 (N): H 9.319 9.319 8.202 1.117 RESID 178 (D): N 127.283 127.283 118.903 8.380 RESID 178 (D): HA 3.389 3.389 4.498 -1.109 RESID 178 (D): CA 57.272 57.272 56.380 0.892 RESID 178 (D): CB 30.650 30.650 41.380 -10.730 RESID 178 (D): H 8.514 8.514 7.968 0.546 RESID 179 (D): N 127.152 127.152 116.464 10.688 RESID 179 (D): HA 3.845 3.845 4.753 -0.908 RESID 179 (D): CA 60.860 60.860 54.842 6.019 RESID 179 (D): CB 40.141 40.141 42.483 -2.342 RESID 179 (D): H 8.021 8.021 8.513 -0.492 RESID 180 (Q): HA 4.973 4.973 4.649 0.324 RESID 180 (Q): CA 62.319 62.319 54.457 7.862 RESID 180 (Q): CB 32.671 32.671 32.016 0.655 RESID 181 (V): N 115.047 115.047 119.370 -4.323 RESID 181 (V): HA 4.488 4.488 3.821 0.667 RESID 181 (V): CA 57.844 57.844 64.506 -6.662 RESID 181 (V): CB 48.058 48.058 32.046 16.012 RESID 181 (V): H 7.774 7.774 8.412 -0.638 RESID 182 (G): N 107.067 107.067 104.723 2.344 RESID 182 (G): CA 43.868 43.868 44.123 -0.256 RESID 182 (G): H 8.198 8.198 7.812 0.386 RESID 183 (I): N 117.481 117.481 117.687 -0.206 RESID 183 (I): HA 4.136 4.136 4.735 -0.599 RESID 183 (I): CA 54.404 54.404 58.953 -4.549 RESID 183 (I): CB 40.810 40.810 41.635 -0.825 RESID 183 (I): H 7.996 7.996 7.577 0.419 RESID 184 (W): HA 3.050 3.050 5.040 -1.990 RESID 184 (W): CA 60.560 60.560 57.182 3.378 RESID 184 (W): CB 28.607 28.607 31.211 -2.604 RESID 185 (S): HA 4.185 4.185 4.094 0.091 RESID 185 (S): CA 62.568 62.568 60.532 2.036 RESID 185 (S): CB 32.022 32.022 63.359 -31.337 RESID 186 (G): N 116.001 116.001 107.593 8.408 RESID 186 (G): CA 61.916 61.916 44.742 17.174 RESID 186 (G): H 7.981 7.981 7.628 0.353 RESID 187 (P): HA 4.606 4.606 4.315 0.291 RESID 187 (P): CA 58.514 58.514 62.898 -4.384 RESID 187 (P): CB 41.515 41.515 32.269 9.246 RESID 188 (A): N 121.347 121.347 125.148 -3.801 RESID 188 (A): HA 4.042 4.042 3.932 0.110 RESID 188 (A): CA 63.212 63.212 51.121 12.091 RESID 188 (A): CB 68.710 68.710 17.687 51.023 RESID 188 (A): H 8.048 8.048 7.999 0.049 RESID 189 (P): HA 4.013 4.013 4.344 -0.331 RESID 189 (P): CA 55.113 55.113 62.867 -7.754 RESID 189 (P): CB 36.089 36.089 32.636 3.453 RESID 190 (Q): N 102.706 102.706 118.927 -16.221 RESID 190 (Q): CA 46.249 46.249 53.920 -7.671 RESID 190 (Q): H 7.051 7.051 8.309 -1.258 RESID 191 (C): N 118.446 118.446 121.332 -2.886 RESID 191 (C): HA 4.849 4.849 4.740 0.109 RESID 191 (C): CA 52.399 52.399 58.602 -6.202 RESID 191 (C): CB 43.613 43.613 24.553 19.060 RESID 191 (C): H 8.738 8.738 8.794 -0.056 N HA C CA CB H RESID 115 (T): ----- -0.059 ----- -6.980 ----- ----- RESID 116 (E): 10.147 0.031 ----- -5.168 -9.050 -0.410 RESID 117 (T): 9.862 0.302 ----- -6.829 -34.557 0.412 RESID 118 (P): ----- 0.285 ----- -4.606 32.850 ----- RESID 119 (I): 1.819 -0.058 ----- 0.552 0.547 0.115 RESID 120 (C): -9.674 -0.831 ----- -3.101 4.654 -0.334 RESID 121 (D): -2.495 -0.397 ----- -0.025 -6.193 -0.455 RESID 123 (I): ----- 0.301 ----- 1.339 -4.846 ----- RESID 124 (P): ----- 0.813 ----- -10.963 ----- ----- RESID 125 (C): ----- 0.143 ----- 3.595 6.360 ----- RESID 126 (G): 17.245 ----- ----- 20.615 ----- -0.162 RESID 127 (L): -3.238 -0.213 ----- 1.291 -4.546 0.300 RESID 128 (P): ----- ----- ----- -13.525 ----- ----- RESID 129 (P): ----- 0.556 ----- -8.734 -1.163 ----- RESID 130 (T): 6.067 0.218 ----- -2.915 -34.892 0.777 RESID 131 (I): ----- 0.735 ----- ----- ----- 0.414 RESID 132 (T): 5.316 0.015 ----- -3.002 -37.268 -0.043 RESID 133 (N): 9.599 -0.722 ----- 9.587 -0.355 -0.693 RESID 134 (G): 15.111 ----- ----- 10.889 ----- 1.617 RESID 135 (D): ----- ----- ----- -8.046 ----- ----- RESID 136 (F): -3.937 -0.020 ----- 4.100 -2.603 0.403 RESID 137 (I): -1.991 0.663 ----- -8.467 -8.377 -1.015 RESID 138 (S): 5.971 -0.602 ----- -0.427 -24.842 -0.116 RESID 139 (T): -0.419 ----- ----- -20.650 ----- 0.201 RESID 140 (N): -2.624 -0.421 ----- 7.916 25.614 0.038 RESID 141 (R): -5.010 1.865 ----- -4.116 1.881 -0.485 RESID 142 (E): 1.416 0.372 ----- 3.136 10.395 1.166 RESID 143 (N): -1.032 0.545 ----- 0.926 -3.373 -0.735 RESID 144 (F): -1.579 0.682 ----- -1.046 4.032 0.079 RESID 145 (H): -3.889 ----- ----- ----- 35.712 0.280 RESID 146 (Y): -5.130 1.300 ----- -6.706 3.336 0.437 RESID 147 (G): 5.908 ----- ----- 18.555 ----- 0.487 RESID 148 (S): 7.373 -0.549 ----- -1.511 -32.322 0.525 RESID 149 (V): -8.403 ----- ----- -17.052 ----- 0.623 RESID 150 (V): -2.114 0.190 ----- -2.799 5.575 -0.795 RESID 151 (T): 1.590 0.051 ----- -8.506 -38.168 1.405 RESID 152 (Y): 1.740 -0.102 ----- -1.740 2.934 0.321 RESID 153 (R): 7.839 -0.426 ----- 6.531 5.512 0.729 RESID 154 (C): -2.806 ----- ----- -14.527 ----- -0.137 RESID 155 (N): -3.537 -0.449 ----- 7.560 23.635 0.274 RESID 156 (P): ----- -0.453 ----- -4.054 31.608 ----- RESID 157 (G): 3.954 ----- ----- 11.379 ----- -0.434 RESID 158 (S): 5.143 0.754 ----- -8.470 -39.130 -0.231 RESID 159 (G): 10.302 ----- ----- 16.777 ----- 1.442 RESID 160 (G): 18.097 ----- ----- 10.394 ----- -0.057 RESID 161 (R): 6.216 0.274 ----- 5.188 9.606 1.340 RESID 162 (K): -7.747 0.199 ----- 4.693 6.971 -0.688 RESID 163 (V): 0.056 0.210 ----- -5.432 31.012 -0.175 RESID 164 (F): ----- ----- ----- -8.400 ----- ----- RESID 165 (E): 6.288 ----- ----- ----- ----- 0.263 RESID 166 (L): -9.981 0.196 ----- 4.623 27.842 -0.655 RESID 167 (V): -5.991 1.264 ----- -4.293 1.258 -0.341 RESID 168 (G): 12.248 ----- ----- 14.682 ----- 0.647 RESID 169 (E): 1.062 0.270 ----- 3.465 -0.091 -0.744 RESID 170 (P): ----- -0.243 ----- -7.929 7.392 ----- RESID 171 (S): -2.789 -0.072 ----- 1.704 7.489 -0.288 RESID 172 (I): 0.937 -0.185 ----- -3.651 -10.226 -0.304 RESID 173 (Y): 2.836 -1.921 ----- 6.740 29.984 -0.332 RESID 174 (C): ----- 0.434 ----- 2.943 7.988 ----- RESID 175 (T): -7.555 -0.581 ----- -1.886 -27.630 -0.168 RESID 176 (S): 2.617 1.051 ----- -6.543 -22.358 0.344 RESID 177 (N): 7.470 0.676 ----- -3.428 6.685 1.117 RESID 178 (D): 8.380 -1.109 ----- 0.892 -10.730 0.546 RESID 179 (D): 10.688 -0.908 ----- 6.019 -2.342 -0.492 RESID 180 (Q): ----- 0.324 ----- 7.862 0.655 ----- RESID 181 (V): -4.323 0.667 ----- -6.662 16.012 -0.638 RESID 182 (G): 2.344 ----- ----- -0.256 ----- 0.386 RESID 183 (I): -0.206 -0.599 ----- -4.549 -0.825 0.419 RESID 184 (W): ----- -1.990 ----- 3.378 -2.604 ----- RESID 185 (S): ----- 0.091 ----- 2.036 -31.337 ----- RESID 186 (G): 8.408 ----- ----- 17.174 ----- 0.353 RESID 187 (P): ----- 0.291 ----- -4.384 9.246 ----- RESID 188 (A): -3.801 0.110 ----- 12.091 51.023 0.049 RESID 189 (P): ----- -0.331 ----- -7.754 3.453 ----- RESID 190 (Q): -16.221 ----- ----- -7.671 ----- -1.258 RESID 191 (C): -2.886 0.109 ----- -6.202 19.060 -0.056 DATA CS_STAT_INFO N RMS: 7.174 ppm Count: 58 Average Difference: -1.632 +/- 7.047 ppm DATA CS_STAT_INFO HA RMS: 0.664 ppm Count: 61 Average Difference: -0.039 +/- 0.668 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: 8.204 ppm Count: 74 Average Difference: 0.388 +/- 8.251 ppm DATA CS_STAT_INFO CB RMS: 20.007 ppm Count: 57 Average Difference: -0.328 +/- 20.182 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 59 Average Difference: -0.089 +/- 0.629 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.495 -0.215 RESID 114 (D): CA 52.380 52.380 57.099 -4.719 RESID 114 (D): CB 19.100 19.100 40.819 -21.719 RESID 115 (T): HA 4.133 4.133 4.455 -0.322 RESID 115 (T): CA 57.124 57.124 61.584 -4.460 RESID 116 (E): N 125.215 125.215 116.902 8.313 RESID 116 (E): HA 4.324 4.324 3.857 0.467 RESID 116 (E): CA 52.161 52.161 57.144 -4.983 RESID 116 (E): CB 19.413 19.413 27.974 -8.561 RESID 116 (E): H 8.173 8.173 8.593 -0.420 RESID 117 (T): N 121.346 121.346 109.655 11.691 RESID 117 (T): HA 4.307 4.307 3.831 0.476 RESID 117 (T): CA 55.836 55.836 61.830 -5.994 RESID 117 (T): CB 34.041 34.041 68.433 -34.392 RESID 117 (T): H 8.239 8.239 7.746 0.493 RESID 118 (P): HA 4.714 4.714 4.434 0.280 RESID 118 (P): CA 57.765 57.765 62.380 -4.615 RESID 118 (P): CB 65.416 65.416 32.328 33.088 RESID 119 (I): N 122.073 122.073 122.133 -0.060 RESID 119 (I): HA 4.088 4.088 4.127 -0.039 RESID 119 (I): CA 60.668 60.668 59.677 0.991 RESID 119 (I): CB 40.844 40.844 38.596 2.248 RESID 119 (I): H 8.237 8.237 8.254 -0.017 RESID 120 (C): N 118.202 118.202 127.339 -9.137 RESID 120 (C): HA 4.191 4.191 4.872 -0.681 RESID 120 (C): CA 55.794 55.794 59.199 -3.405 RESID 120 (C): CB 30.674 30.674 26.005 4.669 RESID 120 (C): H 8.388 8.388 8.887 -0.499 RESID 121 (D): N 122.076 122.076 125.779 -3.703 RESID 121 (D): HA 4.689 4.689 4.939 -0.250 RESID 121 (D): CA 52.346 52.346 52.415 -0.069 RESID 121 (D): CB 38.108 38.108 44.633 -6.526 RESID 121 (D): H 8.567 8.567 8.912 -0.345 RESID 123 (I): HA 4.448 4.448 4.090 0.358 RESID 123 (I): CA 61.859 61.859 60.854 1.005 RESID 123 (I): CB 32.667 32.667 37.528 -4.861 RESID 124 (P): HA 4.657 4.657 4.582 0.075 RESID 124 (P): CA 53.080 53.080 62.985 -9.905 RESID 125 (C): HA 4.245 4.245 4.266 -0.021 RESID 125 (C): CA 61.934 61.934 59.921 2.013 RESID 125 (C): CB 31.233 31.233 26.252 4.981 RESID 126 (G): N 125.589 125.589 115.611 9.978 RESID 126 (G): CA 64.666 64.666 45.271 19.395 RESID 126 (G): H 8.097 8.097 7.744 0.353 RESID 127 (L): N 119.407 119.407 125.378 -5.971 RESID 127 (L): HA 3.929 3.929 4.328 -0.399 RESID 127 (L): CA 55.727 55.727 54.391 1.336 RESID 127 (L): CB 36.669 36.669 42.101 -5.432 RESID 127 (L): H 8.847 8.847 8.490 0.357 RESID 128 (P): CA 46.894 46.894 60.326 -13.432 RESID 129 (P): HA 4.951 4.951 4.444 0.507 RESID 129 (P): CA 54.412 54.412 62.804 -8.392 RESID 129 (P): CB 30.569 30.569 32.219 -1.650 RESID 130 (T): N 122.882 122.882 113.074 9.808 RESID 130 (T): HA 4.570 4.570 4.375 0.195 RESID 130 (T): CA 59.239 59.239 61.316 -2.077 RESID 130 (T): CB 34.719 34.719 69.637 -34.918 RESID 130 (T): H 8.832 8.832 8.128 0.704 RESID 131 (I): HA 4.568 4.568 4.203 0.365 RESID 131 (I): H 8.942 8.942 8.544 0.398 RESID 132 (T): N 126.918 126.918 123.777 3.141 RESID 132 (T): HA 4.089 4.089 4.054 0.035 RESID 132 (T): CA 62.464 62.464 65.652 -3.188 RESID 132 (T): CB 31.316 31.316 68.837 -37.521 RESID 132 (T): H 8.677 8.677 8.745 -0.068 RESID 133 (N): N 126.685 126.685 116.088 10.597 RESID 133 (N): HA 4.058 4.058 4.623 -0.565 RESID 133 (N): CA 62.603 62.603 52.647 9.956 RESID 133 (N): CB 38.834 38.834 38.468 0.366 RESID 133 (N): H 7.789 7.789 8.408 -0.619 RESID 134 (G): N 123.283 123.283 108.159 15.124 RESID 134 (G): CA 55.828 55.828 45.120 10.708 RESID 134 (G): H 9.291 9.291 7.519 1.772 RESID 135 (D): CA 44.886 44.886 52.795 -7.909 RESID 136 (F): N 109.960 109.960 115.550 -5.590 RESID 136 (F): HA 4.864 4.864 4.939 -0.075 RESID 136 (F): CA 60.603 60.603 55.418 5.185 RESID 136 (F): CB 38.328 38.328 40.441 -2.113 RESID 136 (F): H 8.019 8.019 7.499 0.520 RESID 137 (I): N 117.701 117.701 120.777 -3.076 RESID 137 (I): HA 4.524 4.524 3.860 0.664 RESID 137 (I): CA 55.782 55.782 63.003 -7.221 RESID 137 (I): CB 29.930 29.930 38.377 -8.447 RESID 137 (I): H 7.723 7.723 8.462 -0.739 RESID 138 (S): N 120.366 120.366 113.926 6.440 RESID 138 (S): HA 3.838 3.838 4.443 -0.605 RESID 138 (S): CA 59.292 59.292 58.866 0.426 RESID 138 (S): CB 39.432 39.432 64.630 -25.198 RESID 138 (S): H 8.288 8.288 8.189 0.099 RESID 139 (T): N 117.482 117.482 116.735 0.747 RESID 139 (T): CA 44.394 44.394 63.849 -19.455 RESID 139 (T): H 8.645 8.645 8.430 0.215 RESID 140 (N): N 117.508 117.508 120.223 -2.715 RESID 140 (N): HA 4.340 4.340 4.959 -0.619 RESID 140 (N): CA 60.556 60.556 52.488 8.068 RESID 140 (N): CB 64.053 64.053 40.240 23.813 RESID 140 (N): H 8.311 8.311 7.888 0.423 RESID 141 (R): N 119.664 119.664 123.339 -3.675 RESID 141 (R): HA 5.788 5.788 3.942 1.846 RESID 141 (R): CA 54.325 54.325 58.533 -4.208 RESID 141 (R): CB 32.721 32.721 30.874 1.847 RESID 141 (R): H 8.085 8.085 8.855 -0.770 RESID 142 (E): N 119.014 119.014 117.599 1.415 RESID 142 (E): HA 4.797 4.797 4.458 0.339 RESID 142 (E): CA 59.257 59.257 54.692 4.565 RESID 142 (E): CB 40.878 40.878 30.081 10.797 RESID 142 (E): H 9.033 9.033 8.077 0.956 RESID 143 (N): N 117.963 117.963 122.024 -4.061 RESID 143 (N): HA 5.178 5.178 4.737 0.441 RESID 143 (N): CA 53.755 53.755 53.109 0.646 RESID 143 (N): CB 36.757 36.757 39.592 -2.835 RESID 143 (N): H 7.736 7.736 8.649 -0.913 RESID 144 (F): N 118.461 118.461 123.590 -5.129 RESID 144 (F): HA 5.370 5.370 4.713 0.657 RESID 144 (F): CA 56.974 56.974 57.648 -0.674 RESID 144 (F): CB 43.613 43.613 39.802 3.811 RESID 144 (F): H 8.377 8.377 8.763 -0.386 RESID 145 (H): N 113.596 113.596 123.476 -9.880 RESID 145 (H): CB 65.989 65.989 29.965 36.025 RESID 145 (H): H 8.953 8.953 8.939 0.014 RESID 146 (Y): N 115.780 115.780 122.946 -7.166 RESID 146 (Y): HA 5.305 5.305 3.779 1.526 RESID 146 (Y): CA 53.135 53.135 59.923 -6.788 RESID 146 (Y): CB 41.928 41.928 38.386 3.542 RESID 146 (Y): H 8.633 8.633 7.678 0.955 RESID 147 (G): N 119.412 119.412 115.099 4.313 RESID 147 (G): CA 62.923 62.923 44.396 18.527 RESID 147 (G): H 8.421 8.421 7.823 0.598 RESID 148 (S): N 124.116 124.116 115.985 8.131 RESID 148 (S): HA 4.031 4.031 4.621 -0.590 RESID 148 (S): CA 57.857 57.857 57.605 0.251 RESID 148 (S): CB 31.971 31.971 64.346 -32.375 RESID 148 (S): H 8.009 8.009 7.311 0.698 RESID 149 (V): N 114.335 114.335 121.924 -7.589 RESID 149 (V): CA 43.615 43.615 60.218 -16.604 RESID 149 (V): H 8.809 8.809 8.261 0.548 RESID 150 (V): N 119.044 119.044 123.416 -4.372 RESID 150 (V): HA 4.801 4.801 4.506 0.295 RESID 150 (V): CA 56.455 56.455 60.075 -3.620 RESID 150 (V): CB 40.223 40.223 33.929 6.294 RESID 150 (V): H 7.992 7.992 9.250 -1.258 RESID 151 (T): N 119.651 119.651 121.504 -1.853 RESID 151 (T): HA 4.788 4.788 5.038 -0.250 RESID 151 (T): CA 53.063 53.063 61.336 -8.273 RESID 151 (T): CB 33.355 33.355 70.844 -37.489 RESID 151 (T): H 9.504 9.504 8.403 1.101 RESID 152 (Y): N 126.372 126.372 125.510 0.862 RESID 152 (Y): HA 4.642 4.642 4.777 -0.135 RESID 152 (Y): CA 56.466 56.466 58.028 -1.562 RESID 152 (Y): CB 42.925 42.925 40.274 2.651 RESID 152 (Y): H 8.301 8.301 8.062 0.239 RESID 153 (R): N 130.425 130.425 123.174 7.251 RESID 153 (R): HA 4.244 4.244 4.641 -0.397 RESID 153 (R): CA 60.698 60.698 54.899 5.799 RESID 153 (R): CB 38.044 38.044 33.659 4.385 RESID 153 (R): H 9.554 9.554 8.761 0.793 RESID 154 (C): N 116.505 116.505 120.924 -4.419 RESID 154 (C): CA 42.932 42.932 58.419 -15.487 RESID 154 (C): H 8.374 8.374 8.506 -0.132 RESID 155 (N): N 116.745 116.745 122.339 -5.594 RESID 155 (N): HA 4.559 4.559 5.019 -0.460 RESID 155 (N): CA 57.875 57.875 49.998 7.877 RESID 155 (N): CB 64.014 64.014 38.691 25.323 RESID 155 (N): H 8.568 8.568 8.359 0.209 RESID 156 (P): HA 4.409 4.409 4.746 -0.337 RESID 156 (P): CA 59.214 59.214 62.879 -3.665 RESID 156 (P): CB 64.008 64.008 32.262 31.746 RESID 157 (G): N 115.269 115.269 112.111 3.158 RESID 157 (G): CA 56.889 56.889 46.430 10.459 RESID 157 (G): H 7.846 7.846 8.448 -0.602 RESID 158 (S): N 121.965 121.965 115.034 6.931 RESID 158 (S): HA 5.110 5.110 4.512 0.598 RESID 158 (S): CA 51.534 51.534 57.886 -6.352 RESID 158 (S): CB 24.477 24.477 64.137 -39.660 RESID 158 (S): H 8.203 8.203 8.044 0.159 RESID 159 (G): N 117.475 117.475 110.118 7.357 RESID 159 (G): CA 61.271 61.271 44.397 16.874 RESID 159 (G): H 9.325 9.325 7.807 1.518 RESID 160 (G): N 127.470 127.470 108.688 18.782 RESID 160 (G): CA 55.234 55.234 44.966 10.268 RESID 160 (G): H 8.279 8.279 8.395 -0.116 RESID 161 (R): N 126.446 126.446 120.447 5.999 RESID 161 (R): HA 4.833 4.833 4.520 0.313 RESID 161 (R): CA 59.953 59.953 54.723 5.230 RESID 161 (R): CB 42.214 42.214 32.272 9.942 RESID 161 (R): H 9.202 9.202 7.868 1.334 RESID 162 (K): N 118.446 118.446 128.629 -10.183 RESID 162 (K): HA 4.379 4.379 4.390 -0.011 RESID 162 (K): CA 61.152 61.152 55.543 5.609 RESID 162 (K): CB 39.464 39.464 31.929 7.535 RESID 162 (K): H 7.933 7.933 8.767 -0.834 RESID 163 (V): N 121.345 121.345 121.273 0.072 RESID 163 (V): HA 4.480 4.480 3.911 0.569 RESID 163 (V): CA 56.460 56.460 63.284 -6.824 RESID 163 (V): CB 63.736 63.736 31.593 32.143 RESID 163 (V): H 8.292 8.292 7.789 0.503 RESID 164 (F): CA 47.422 47.422 57.014 -9.592 RESID 165 (E): N 126.364 126.364 124.468 1.896 RESID 165 (E): H 8.647 8.647 8.743 -0.096 RESID 166 (L): N 114.568 114.568 124.580 -10.012 RESID 166 (L): HA 4.654 4.654 4.299 0.355 RESID 166 (L): CA 59.507 59.507 55.348 4.159 RESID 166 (L): CB 71.063 71.063 42.919 28.144 RESID 166 (L): H 7.941 7.941 8.562 -0.621 RESID 167 (V): N 118.927 118.927 123.023 -4.096 RESID 167 (V): HA 5.107 5.107 3.865 1.242 RESID 167 (V): CA 59.619 59.619 64.451 -4.832 RESID 167 (V): CB 33.215 33.215 32.278 0.937 RESID 167 (V): H 8.115 8.115 8.236 -0.121 RESID 168 (G): N 119.014 119.014 104.824 14.190 RESID 168 (G): CA 59.771 59.771 44.660 15.111 RESID 168 (G): H 8.838 8.838 7.709 1.129 RESID 169 (E): N 122.073 122.073 121.416 0.657 RESID 169 (E): HA 5.061 5.061 4.840 0.221 RESID 169 (E): CA 56.454 56.454 52.540 3.914 RESID 169 (E): CB 30.486 30.486 30.934 -0.448 RESID 169 (E): H 7.482 7.482 8.053 -0.571 RESID 170 (P): HA 4.167 4.167 4.515 -0.348 RESID 170 (P): CA 55.799 55.799 63.689 -7.890 RESID 170 (P): CB 39.827 39.827 32.244 7.583 RESID 171 (S): N 112.386 112.386 115.591 -3.205 RESID 171 (S): HA 4.628 4.628 5.048 -0.420 RESID 171 (S): CA 60.236 60.236 57.209 3.026 RESID 171 (S): CB 71.378 71.378 63.931 7.447 RESID 171 (S): H 7.505 7.505 7.771 -0.266 RESID 172 (I): N 122.317 122.317 119.407 2.910 RESID 172 (I): HA 4.349 4.349 4.727 -0.378 RESID 172 (I): CA 55.595 55.595 59.902 -4.307 RESID 172 (I): CB 31.046 31.046 41.227 -10.181 RESID 172 (I): H 8.193 8.193 8.860 -0.667 RESID 173 (Y): N 120.625 120.625 117.380 3.245 RESID 173 (Y): HA 3.650 3.650 5.544 -1.894 RESID 173 (Y): CA 61.902 61.902 55.308 6.594 RESID 173 (Y): CB 70.020 70.020 40.195 29.825 RESID 173 (Y): H 8.095 8.095 7.918 0.177 RESID 174 (C): HA 4.533 4.533 3.761 0.772 RESID 174 (C): CA 62.548 62.548 59.661 2.887 RESID 174 (C): CB 32.752 32.752 24.635 8.117 RESID 175 (T): N 114.669 114.669 119.497 -4.828 RESID 175 (T): HA 4.223 4.223 4.622 -0.399 RESID 175 (T): CA 58.983 58.983 60.896 -1.913 RESID 175 (T): CB 41.193 41.193 69.287 -28.094 RESID 175 (T): H 7.777 7.777 8.113 -0.336 RESID 176 (S): N 123.284 123.284 118.608 4.676 RESID 176 (S): HA 5.400 5.400 4.364 1.036 RESID 176 (S): CA 53.750 53.750 60.569 -6.819 RESID 176 (S): CB 41.230 41.230 63.397 -22.167 RESID 176 (S): H 8.627 8.627 8.454 0.173 RESID 177 (N): N 126.182 126.182 121.947 4.235 RESID 177 (N): HA 5.188 5.188 4.622 0.566 RESID 177 (N): CA 52.124 52.124 54.619 -2.495 RESID 177 (N): CB 44.956 44.956 38.505 6.451 RESID 177 (N): H 9.319 9.319 8.552 0.767 RESID 178 (D): N 127.283 127.283 122.094 5.189 RESID 178 (D): HA 3.389 3.389 4.521 -1.132 RESID 178 (D): CA 57.272 57.272 56.071 1.201 RESID 178 (D): CB 30.650 30.650 41.383 -10.733 RESID 178 (D): H 8.514 8.514 8.163 0.351 RESID 179 (D): N 127.152 127.152 118.085 9.067 RESID 179 (D): HA 3.845 3.845 4.778 -0.933 RESID 179 (D): CA 60.860 60.860 53.341 7.519 RESID 179 (D): CB 40.141 40.141 42.096 -1.954 RESID 179 (D): H 8.021 8.021 8.293 -0.272 RESID 180 (Q): HA 4.973 4.973 4.164 0.809 RESID 180 (Q): CA 62.319 62.319 57.299 5.020 RESID 180 (Q): CB 32.671 32.671 29.118 3.553 RESID 181 (V): N 115.047 115.047 118.091 -3.044 RESID 181 (V): HA 4.488 4.488 4.236 0.252 RESID 181 (V): CA 57.844 57.844 61.447 -3.603 RESID 181 (V): CB 48.058 48.058 33.747 14.311 RESID 181 (V): H 7.774 7.774 7.517 0.257 RESID 182 (G): N 107.067 107.067 115.354 -8.287 RESID 182 (G): CA 43.868 43.868 46.188 -2.320 RESID 182 (G): H 8.198 8.198 8.460 -0.262 RESID 183 (I): N 117.481 117.481 116.425 1.056 RESID 183 (I): HA 4.136 4.136 4.683 -0.547 RESID 183 (I): CA 54.404 54.404 58.488 -4.084 RESID 183 (I): CB 40.810 40.810 41.073 -0.263 RESID 183 (I): H 7.996 7.996 7.620 0.376 RESID 184 (W): HA 3.050 3.050 5.097 -2.047 RESID 184 (W): CA 60.560 60.560 57.102 3.458 RESID 184 (W): CB 28.607 28.607 31.646 -3.039 RESID 185 (S): HA 4.185 4.185 4.022 0.163 RESID 185 (S): CA 62.568 62.568 60.384 2.184 RESID 185 (S): CB 32.022 32.022 63.133 -31.111 RESID 186 (G): N 116.001 116.001 107.504 8.497 RESID 186 (G): CA 61.916 61.916 43.649 18.267 RESID 186 (G): H 7.981 7.981 7.666 0.315 RESID 187 (P): HA 4.606 4.606 4.345 0.261 RESID 187 (P): CA 58.514 58.514 62.718 -4.205 RESID 187 (P): CB 41.515 41.515 32.565 8.950 RESID 188 (A): N 121.347 121.347 124.704 -3.357 RESID 188 (A): HA 4.042 4.042 3.836 0.206 RESID 188 (A): CA 63.212 63.212 51.435 11.777 RESID 188 (A): CB 68.710 68.710 17.732 50.978 RESID 188 (A): H 8.048 8.048 8.048 -0.000 RESID 189 (P): HA 4.013 4.013 4.321 -0.308 RESID 189 (P): CA 55.113 55.113 62.854 -7.741 RESID 189 (P): CB 36.089 36.089 32.621 3.468 RESID 190 (Q): N 102.706 102.706 118.702 -15.996 RESID 190 (Q): CA 46.249 46.249 53.732 -7.483 RESID 190 (Q): H 7.051 7.051 8.296 -1.245 RESID 191 (C): N 118.446 118.446 121.896 -3.450 RESID 191 (C): HA 4.849 4.849 4.723 0.126 RESID 191 (C): CA 52.399 52.399 58.882 -6.483 RESID 191 (C): CB 43.613 43.613 24.545 19.068 RESID 191 (C): H 8.738 8.738 8.667 0.071 N HA C CA CB H RESID 115 (T): ----- -0.322 ----- -4.460 ----- ----- RESID 116 (E): 8.313 0.467 ----- -4.983 -8.561 -0.420 RESID 117 (T): 11.691 0.476 ----- -5.994 -34.392 0.493 RESID 118 (P): ----- 0.280 ----- -4.615 33.088 ----- RESID 119 (I): -0.060 -0.039 ----- 0.991 2.248 -0.017 RESID 120 (C): -9.137 -0.681 ----- -3.405 4.669 -0.499 RESID 121 (D): -3.703 -0.250 ----- -0.069 -6.526 -0.345 RESID 123 (I): ----- 0.358 ----- 1.005 -4.861 ----- RESID 124 (P): ----- 0.075 ----- -9.905 ----- ----- RESID 125 (C): ----- -0.021 ----- 2.013 4.981 ----- RESID 126 (G): 9.978 ----- ----- 19.395 ----- 0.353 RESID 127 (L): -5.971 -0.399 ----- 1.336 -5.432 0.357 RESID 128 (P): ----- ----- ----- -13.432 ----- ----- RESID 129 (P): ----- 0.507 ----- -8.392 -1.650 ----- RESID 130 (T): 9.808 0.195 ----- -2.077 -34.918 0.704 RESID 131 (I): ----- 0.365 ----- ----- ----- 0.398 RESID 132 (T): 3.141 0.035 ----- -3.188 -37.521 -0.068 RESID 133 (N): 10.597 -0.565 ----- 9.956 0.366 -0.619 RESID 134 (G): 15.124 ----- ----- 10.708 ----- 1.772 RESID 135 (D): ----- ----- ----- -7.909 ----- ----- RESID 136 (F): -5.590 -0.075 ----- 5.185 -2.113 0.520 RESID 137 (I): -3.076 0.664 ----- -7.221 -8.447 -0.739 RESID 138 (S): 6.440 -0.605 ----- 0.426 -25.198 0.099 RESID 139 (T): 0.747 ----- ----- -19.455 ----- 0.215 RESID 140 (N): -2.715 -0.619 ----- 8.068 23.813 0.423 RESID 141 (R): -3.675 1.846 ----- -4.208 1.847 -0.770 RESID 142 (E): 1.415 0.339 ----- 4.565 10.797 0.956 RESID 143 (N): -4.061 0.441 ----- 0.646 -2.835 -0.913 RESID 144 (F): -5.129 0.657 ----- -0.674 3.811 -0.386 RESID 145 (H): -9.880 ----- ----- ----- 36.025 0.014 RESID 146 (Y): -7.166 1.526 ----- -6.788 3.542 0.955 RESID 147 (G): 4.313 ----- ----- 18.527 ----- 0.598 RESID 148 (S): 8.131 -0.590 ----- 0.251 -32.375 0.698 RESID 149 (V): -7.589 ----- ----- -16.604 ----- 0.548 RESID 150 (V): -4.372 0.295 ----- -3.620 6.294 -1.258 RESID 151 (T): -1.853 -0.250 ----- -8.273 -37.489 1.101 RESID 152 (Y): 0.862 -0.135 ----- -1.562 2.651 0.239 RESID 153 (R): 7.251 -0.397 ----- 5.799 4.385 0.793 RESID 154 (C): -4.419 ----- ----- -15.487 ----- -0.132 RESID 155 (N): -5.594 -0.460 ----- 7.877 25.323 0.209 RESID 156 (P): ----- -0.337 ----- -3.665 31.746 ----- RESID 157 (G): 3.158 ----- ----- 10.459 ----- -0.602 RESID 158 (S): 6.931 0.598 ----- -6.352 -39.660 0.159 RESID 159 (G): 7.357 ----- ----- 16.874 ----- 1.518 RESID 160 (G): 18.782 ----- ----- 10.268 ----- -0.116 RESID 161 (R): 5.999 0.313 ----- 5.230 9.942 1.334 RESID 162 (K): -10.183 -0.011 ----- 5.609 7.535 -0.834 RESID 163 (V): 0.072 0.569 ----- -6.824 32.143 0.503 RESID 164 (F): ----- ----- ----- -9.592 ----- ----- RESID 165 (E): 1.896 ----- ----- ----- ----- -0.096 RESID 166 (L): -10.012 0.355 ----- 4.159 28.144 -0.621 RESID 167 (V): -4.096 1.242 ----- -4.832 0.937 -0.121 RESID 168 (G): 14.190 ----- ----- 15.111 ----- 1.129 RESID 169 (E): 0.657 0.221 ----- 3.914 -0.448 -0.571 RESID 170 (P): ----- -0.348 ----- -7.890 7.583 ----- RESID 171 (S): -3.205 -0.420 ----- 3.026 7.447 -0.266 RESID 172 (I): 2.910 -0.378 ----- -4.307 -10.181 -0.667 RESID 173 (Y): 3.245 -1.894 ----- 6.594 29.825 0.177 RESID 174 (C): ----- 0.772 ----- 2.887 8.117 ----- RESID 175 (T): -4.828 -0.399 ----- -1.913 -28.094 -0.336 RESID 176 (S): 4.676 1.036 ----- -6.819 -22.167 0.173 RESID 177 (N): 4.235 0.566 ----- -2.495 6.451 0.767 RESID 178 (D): 5.189 -1.132 ----- 1.201 -10.733 0.351 RESID 179 (D): 9.067 -0.933 ----- 7.519 -1.954 -0.272 RESID 180 (Q): ----- 0.809 ----- 5.020 3.553 ----- RESID 181 (V): -3.044 0.252 ----- -3.603 14.311 0.257 RESID 182 (G): -8.287 ----- ----- -2.320 ----- -0.262 RESID 183 (I): 1.056 -0.547 ----- -4.084 -0.263 0.376 RESID 184 (W): ----- -2.047 ----- 3.458 -3.039 ----- RESID 185 (S): ----- 0.163 ----- 2.184 -31.111 ----- RESID 186 (G): 8.497 ----- ----- 18.267 ----- 0.315 RESID 187 (P): ----- 0.261 ----- -4.205 8.950 ----- RESID 188 (A): -3.357 0.206 ----- 11.777 50.978 -0.000 RESID 189 (P): ----- -0.308 ----- -7.741 3.468 ----- RESID 190 (Q): -15.996 ----- ----- -7.483 ----- -1.245 RESID 191 (C): -3.450 0.126 ----- -6.483 19.068 0.071 DATA CS_STAT_INFO N RMS: 7.204 ppm Count: 58 Average Difference: -0.781 +/- 7.225 ppm DATA CS_STAT_INFO HA RMS: 0.673 ppm Count: 61 Average Difference: -0.040 +/- 0.678 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: 8.073 ppm Count: 74 Average Difference: 0.234 +/- 8.124 ppm DATA CS_STAT_INFO CB RMS: 20.051 ppm Count: 57 Average Difference: -0.392 +/- 20.225 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 59 Average Difference: -0.108 +/- 0.650 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.611 -0.331 RESID 114 (D): CA 52.380 52.380 56.553 -4.173 RESID 114 (D): CB 19.100 19.100 41.396 -22.296 RESID 115 (T): HA 4.133 4.133 4.603 -0.470 RESID 115 (T): CA 57.124 57.124 61.318 -4.194 RESID 116 (E): N 125.215 125.215 126.258 -1.043 RESID 116 (E): HA 4.324 4.324 4.133 0.191 RESID 116 (E): CA 52.161 52.161 57.787 -5.626 RESID 116 (E): CB 19.413 19.413 30.023 -10.610 RESID 116 (E): H 8.173 8.173 8.905 -0.732 RESID 117 (T): N 121.346 121.346 111.975 9.371 RESID 117 (T): HA 4.307 4.307 4.215 0.092 RESID 117 (T): CA 55.836 55.836 61.121 -5.285 RESID 117 (T): CB 34.041 34.041 68.676 -34.635 RESID 117 (T): H 8.239 8.239 7.580 0.659 RESID 118 (P): HA 4.714 4.714 4.565 0.149 RESID 118 (P): CA 57.765 57.765 62.428 -4.663 RESID 118 (P): CB 65.416 65.416 32.299 33.117 RESID 119 (I): N 122.073 122.073 120.295 1.778 RESID 119 (I): HA 4.088 4.088 3.936 0.152 RESID 119 (I): CA 60.668 60.668 60.101 0.567 RESID 119 (I): CB 40.844 40.844 39.487 1.357 RESID 119 (I): H 8.237 8.237 8.112 0.125 RESID 120 (C): N 118.202 118.202 128.483 -10.281 RESID 120 (C): HA 4.191 4.191 4.767 -0.576 RESID 120 (C): CA 55.794 55.794 59.056 -3.262 RESID 120 (C): CB 30.674 30.674 26.390 4.284 RESID 120 (C): H 8.388 8.388 8.511 -0.123 RESID 121 (D): N 122.076 122.076 127.046 -4.970 RESID 121 (D): HA 4.689 4.689 5.106 -0.417 RESID 121 (D): CA 52.346 52.346 52.317 0.029 RESID 121 (D): CB 38.108 38.108 43.459 -5.351 RESID 121 (D): H 8.567 8.567 9.093 -0.526 RESID 123 (I): HA 4.448 4.448 4.229 0.219 RESID 123 (I): CA 61.859 61.859 60.666 1.193 RESID 123 (I): CB 32.667 32.667 37.108 -4.441 RESID 124 (P): HA 4.657 4.657 4.396 0.261 RESID 124 (P): CA 53.080 53.080 64.890 -11.810 RESID 125 (C): HA 4.245 4.245 4.101 0.144 RESID 125 (C): CA 61.934 61.934 58.800 3.134 RESID 125 (C): CB 31.233 31.233 25.256 5.977 RESID 126 (G): N 125.589 125.589 107.969 17.620 RESID 126 (G): CA 64.666 64.666 45.050 19.616 RESID 126 (G): H 8.097 8.097 7.949 0.148 RESID 127 (L): N 119.407 119.407 121.739 -2.332 RESID 127 (L): HA 3.929 3.929 4.104 -0.175 RESID 127 (L): CA 55.727 55.727 54.243 1.484 RESID 127 (L): CB 36.669 36.669 40.861 -4.192 RESID 127 (L): H 8.847 8.847 8.804 0.043 RESID 128 (P): CA 46.894 46.894 61.247 -14.353 RESID 129 (P): HA 4.951 4.951 4.426 0.525 RESID 129 (P): CA 54.412 54.412 62.849 -8.437 RESID 129 (P): CB 30.569 30.569 31.947 -1.378 RESID 130 (T): N 122.882 122.882 117.166 5.716 RESID 130 (T): HA 4.570 4.570 4.428 0.142 RESID 130 (T): CA 59.239 59.239 63.229 -3.990 RESID 130 (T): CB 34.719 34.719 69.367 -34.648 RESID 130 (T): H 8.832 8.832 8.302 0.530 RESID 131 (I): HA 4.568 4.568 4.164 0.404 RESID 131 (I): H 8.942 8.942 8.723 0.219 RESID 132 (T): N 126.918 126.918 124.145 2.773 RESID 132 (T): HA 4.089 4.089 4.122 -0.033 RESID 132 (T): CA 62.464 62.464 64.916 -2.452 RESID 132 (T): CB 31.316 31.316 68.986 -37.670 RESID 132 (T): H 8.677 8.677 8.717 -0.040 RESID 133 (N): N 126.685 126.685 119.593 7.092 RESID 133 (N): HA 4.058 4.058 5.032 -0.974 RESID 133 (N): CA 62.603 62.603 52.328 10.275 RESID 133 (N): CB 38.834 38.834 38.945 -0.111 RESID 133 (N): H 7.789 7.789 8.355 -0.566 RESID 134 (G): N 123.283 123.283 108.616 14.667 RESID 134 (G): CA 55.828 55.828 45.572 10.256 RESID 134 (G): H 9.291 9.291 7.630 1.661 RESID 135 (D): CA 44.886 44.886 53.086 -8.200 RESID 136 (F): N 109.960 109.960 116.506 -6.546 RESID 136 (F): HA 4.864 4.864 4.668 0.196 RESID 136 (F): CA 60.603 60.603 55.698 4.905 RESID 136 (F): CB 38.328 38.328 40.860 -2.532 RESID 136 (F): H 8.019 8.019 7.682 0.337 RESID 137 (I): N 117.701 117.701 121.579 -3.878 RESID 137 (I): HA 4.524 4.524 4.348 0.176 RESID 137 (I): CA 55.782 55.782 60.209 -4.427 RESID 137 (I): CB 29.930 29.930 39.370 -9.441 RESID 137 (I): H 7.723 7.723 8.842 -1.119 RESID 138 (S): N 120.366 120.366 120.678 -0.312 RESID 138 (S): HA 3.838 3.838 4.801 -0.963 RESID 138 (S): CA 59.292 59.292 56.419 2.873 RESID 138 (S): CB 39.432 39.432 65.445 -26.013 RESID 138 (S): H 8.288 8.288 8.676 -0.388 RESID 139 (T): N 117.482 117.482 113.632 3.850 RESID 139 (T): CA 44.394 44.394 63.701 -19.307 RESID 139 (T): H 8.645 8.645 8.671 -0.026 RESID 140 (N): N 117.508 117.508 116.895 0.613 RESID 140 (N): HA 4.340 4.340 4.925 -0.585 RESID 140 (N): CA 60.556 60.556 51.572 8.984 RESID 140 (N): CB 64.053 64.053 40.065 23.988 RESID 140 (N): H 8.311 8.311 7.479 0.832 RESID 141 (R): N 119.664 119.664 119.659 0.005 RESID 141 (R): HA 5.788 5.788 4.083 1.705 RESID 141 (R): CA 54.325 54.325 58.666 -4.341 RESID 141 (R): CB 32.721 32.721 30.640 2.081 RESID 141 (R): H 8.085 8.085 8.684 -0.599 RESID 142 (E): N 119.014 119.014 117.973 1.041 RESID 142 (E): HA 4.797 4.797 4.543 0.254 RESID 142 (E): CA 59.257 59.257 55.401 3.856 RESID 142 (E): CB 40.878 40.878 29.885 10.993 RESID 142 (E): H 9.033 9.033 8.114 0.919 RESID 143 (N): N 117.963 117.963 123.180 -5.217 RESID 143 (N): HA 5.178 5.178 5.066 0.112 RESID 143 (N): CA 53.755 53.755 52.471 1.284 RESID 143 (N): CB 36.757 36.757 40.642 -3.885 RESID 143 (N): H 7.736 7.736 8.695 -0.959 RESID 144 (F): N 118.461 118.461 120.472 -2.011 RESID 144 (F): HA 5.370 5.370 5.025 0.345 RESID 144 (F): CA 56.974 56.974 56.484 0.490 RESID 144 (F): CB 43.613 43.613 39.488 4.125 RESID 144 (F): H 8.377 8.377 8.168 0.209 RESID 145 (H): N 113.596 113.596 118.399 -4.803 RESID 145 (H): CB 65.989 65.989 30.330 35.659 RESID 145 (H): H 8.953 8.953 8.557 0.396 RESID 146 (Y): N 115.780 115.780 122.757 -6.977 RESID 146 (Y): HA 5.305 5.305 3.588 1.717 RESID 146 (Y): CA 53.135 53.135 60.334 -7.199 RESID 146 (Y): CB 41.928 41.928 38.131 3.797 RESID 146 (Y): H 8.633 8.633 7.407 1.226 RESID 147 (G): N 119.412 119.412 114.753 4.659 RESID 147 (G): CA 62.923 62.923 44.527 18.396 RESID 147 (G): H 8.421 8.421 7.530 0.891 RESID 148 (S): N 124.116 124.116 116.825 7.291 RESID 148 (S): HA 4.031 4.031 4.317 -0.286 RESID 148 (S): CA 57.857 57.857 59.334 -1.478 RESID 148 (S): CB 31.971 31.971 64.018 -32.047 RESID 148 (S): H 8.009 8.009 7.289 0.720 RESID 149 (V): N 114.335 114.335 121.995 -7.660 RESID 149 (V): CA 43.615 43.615 60.255 -16.640 RESID 149 (V): H 8.809 8.809 8.159 0.650 RESID 150 (V): N 119.044 119.044 128.421 -9.377 RESID 150 (V): HA 4.801 4.801 4.455 0.346 RESID 150 (V): CA 56.455 56.455 60.387 -3.932 RESID 150 (V): CB 40.223 40.223 34.276 5.947 RESID 150 (V): H 7.992 7.992 9.239 -1.247 RESID 151 (T): N 119.651 119.651 123.134 -3.483 RESID 151 (T): HA 4.788 4.788 4.778 0.010 RESID 151 (T): CA 53.063 53.063 61.580 -8.517 RESID 151 (T): CB 33.355 33.355 69.699 -36.344 RESID 151 (T): H 9.504 9.504 9.166 0.338 RESID 152 (Y): N 126.372 126.372 126.252 0.120 RESID 152 (Y): HA 4.642 4.642 4.739 -0.097 RESID 152 (Y): CA 56.466 56.466 58.295 -1.829 RESID 152 (Y): CB 42.925 42.925 40.365 2.560 RESID 152 (Y): H 8.301 8.301 8.300 0.001 RESID 153 (R): N 130.425 130.425 122.797 7.628 RESID 153 (R): HA 4.244 4.244 4.778 -0.534 RESID 153 (R): CA 60.698 60.698 54.603 6.095 RESID 153 (R): CB 38.044 38.044 34.518 3.526 RESID 153 (R): H 9.554 9.554 8.397 1.157 RESID 154 (C): N 116.505 116.505 119.888 -3.383 RESID 154 (C): CA 42.932 42.932 58.392 -15.460 RESID 154 (C): H 8.374 8.374 8.762 -0.388 RESID 155 (N): N 116.745 116.745 123.477 -6.732 RESID 155 (N): HA 4.559 4.559 4.646 -0.087 RESID 155 (N): CA 57.875 57.875 52.845 5.030 RESID 155 (N): CB 64.014 64.014 39.001 25.013 RESID 155 (N): H 8.568 8.568 8.480 0.088 RESID 156 (P): HA 4.409 4.409 4.789 -0.380 RESID 156 (P): CA 59.214 59.214 63.809 -4.595 RESID 156 (P): CB 64.008 64.008 32.337 31.671 RESID 157 (G): N 115.269 115.269 105.041 10.228 RESID 157 (G): CA 56.889 56.889 44.818 12.072 RESID 157 (G): H 7.846 7.846 7.649 0.197 RESID 158 (S): N 121.965 121.965 117.524 4.441 RESID 158 (S): HA 5.110 5.110 4.298 0.812 RESID 158 (S): CA 51.534 51.534 60.826 -9.292 RESID 158 (S): CB 24.477 24.477 63.162 -38.685 RESID 158 (S): H 8.203 8.203 8.791 -0.588 RESID 159 (G): N 117.475 117.475 106.861 10.614 RESID 159 (G): CA 61.271 61.271 44.684 16.587 RESID 159 (G): H 9.325 9.325 8.257 1.068 RESID 160 (G): N 127.470 127.470 108.442 19.028 RESID 160 (G): CA 55.234 55.234 44.581 10.653 RESID 160 (G): H 8.279 8.279 7.703 0.576 RESID 161 (R): N 126.446 126.446 121.055 5.391 RESID 161 (R): HA 4.833 4.833 4.457 0.376 RESID 161 (R): CA 59.953 59.953 55.171 4.782 RESID 161 (R): CB 42.214 42.214 32.041 10.173 RESID 161 (R): H 9.202 9.202 8.008 1.194 RESID 162 (K): N 118.446 118.446 122.379 -3.933 RESID 162 (K): HA 4.379 4.379 4.708 -0.329 RESID 162 (K): CA 61.152 61.152 54.970 6.182 RESID 162 (K): CB 39.464 39.464 33.521 5.943 RESID 162 (K): H 7.933 7.933 8.330 -0.397 RESID 163 (V): N 121.345 121.345 123.086 -1.741 RESID 163 (V): HA 4.480 4.480 3.846 0.634 RESID 163 (V): CA 56.460 56.460 63.702 -7.242 RESID 163 (V): CB 63.736 63.736 31.559 32.177 RESID 163 (V): H 8.292 8.292 8.586 -0.294 RESID 164 (F): CA 47.422 47.422 56.344 -8.922 RESID 165 (E): N 126.364 126.364 121.563 4.801 RESID 165 (E): H 8.647 8.647 8.637 0.010 RESID 166 (L): N 114.568 114.568 122.456 -7.888 RESID 166 (L): HA 4.654 4.654 4.807 -0.153 RESID 166 (L): CA 59.507 59.507 53.597 5.910 RESID 166 (L): CB 71.063 71.063 44.651 26.413 RESID 166 (L): H 7.941 7.941 8.385 -0.444 RESID 167 (V): N 118.927 118.927 117.764 1.163 RESID 167 (V): HA 5.107 5.107 3.869 1.238 RESID 167 (V): CA 59.619 59.619 64.322 -4.703 RESID 167 (V): CB 33.215 33.215 31.873 1.342 RESID 167 (V): H 8.115 8.115 8.490 -0.375 RESID 168 (G): N 119.014 119.014 107.174 11.840 RESID 168 (G): CA 59.771 59.771 44.739 15.032 RESID 168 (G): H 8.838 8.838 8.242 0.596 RESID 169 (E): N 122.073 122.073 121.286 0.787 RESID 169 (E): HA 5.061 5.061 4.807 0.254 RESID 169 (E): CA 56.454 56.454 53.177 3.277 RESID 169 (E): CB 30.486 30.486 30.016 0.470 RESID 169 (E): H 7.482 7.482 8.368 -0.886 RESID 170 (P): HA 4.167 4.167 4.420 -0.253 RESID 170 (P): CA 55.799 55.799 64.117 -8.318 RESID 170 (P): CB 39.827 39.827 32.441 7.386 RESID 171 (S): N 112.386 112.386 115.579 -3.193 RESID 171 (S): HA 4.628 4.628 5.350 -0.722 RESID 171 (S): CA 60.236 60.236 57.650 2.586 RESID 171 (S): CB 71.378 71.378 64.618 6.760 RESID 171 (S): H 7.505 7.505 7.819 -0.314 RESID 172 (I): N 122.317 122.317 115.648 6.669 RESID 172 (I): HA 4.349 4.349 5.052 -0.703 RESID 172 (I): CA 55.595 55.595 59.748 -4.153 RESID 172 (I): CB 31.046 31.046 41.578 -10.532 RESID 172 (I): H 8.193 8.193 9.011 -0.818 RESID 173 (Y): N 120.625 120.625 117.894 2.731 RESID 173 (Y): HA 3.650 3.650 5.746 -2.096 RESID 173 (Y): CA 61.902 61.902 55.270 6.632 RESID 173 (Y): CB 70.020 70.020 40.145 29.875 RESID 173 (Y): H 8.095 8.095 8.329 -0.234 RESID 174 (C): HA 4.533 4.533 4.056 0.477 RESID 174 (C): CA 62.548 62.548 59.868 2.680 RESID 174 (C): CB 32.752 32.752 24.954 7.798 RESID 175 (T): N 114.669 114.669 122.219 -7.550 RESID 175 (T): HA 4.223 4.223 4.234 -0.011 RESID 175 (T): CA 58.983 58.983 61.406 -2.423 RESID 175 (T): CB 41.193 41.193 69.058 -27.864 RESID 175 (T): H 7.777 7.777 7.981 -0.204 RESID 176 (S): N 123.284 123.284 118.461 4.823 RESID 176 (S): HA 5.400 5.400 4.340 1.060 RESID 176 (S): CA 53.750 53.750 59.276 -5.527 RESID 176 (S): CB 41.230 41.230 63.819 -22.590 RESID 176 (S): H 8.627 8.627 7.918 0.709 RESID 177 (N): N 126.182 126.182 125.480 0.702 RESID 177 (N): HA 5.188 5.188 4.634 0.554 RESID 177 (N): CA 52.124 52.124 54.044 -1.920 RESID 177 (N): CB 44.956 44.956 40.188 4.768 RESID 177 (N): H 9.319 9.319 8.580 0.739 RESID 178 (D): N 127.283 127.283 120.922 6.361 RESID 178 (D): HA 3.389 3.389 4.447 -1.058 RESID 178 (D): CA 57.272 57.272 56.620 0.652 RESID 178 (D): CB 30.650 30.650 40.744 -10.094 RESID 178 (D): H 8.514 8.514 8.505 0.009 RESID 179 (D): N 127.152 127.152 119.568 7.584 RESID 179 (D): HA 3.845 3.845 4.566 -0.721 RESID 179 (D): CA 60.860 60.860 55.805 5.055 RESID 179 (D): CB 40.141 40.141 41.124 -0.984 RESID 179 (D): H 8.021 8.021 8.869 -0.848 RESID 180 (Q): HA 4.973 4.973 4.374 0.599 RESID 180 (Q): CA 62.319 62.319 55.664 6.655 RESID 180 (Q): CB 32.671 32.671 29.539 3.132 RESID 181 (V): N 115.047 115.047 115.848 -0.801 RESID 181 (V): HA 4.488 4.488 4.597 -0.109 RESID 181 (V): CA 57.844 57.844 61.226 -3.382 RESID 181 (V): CB 48.058 48.058 31.935 16.123 RESID 181 (V): H 7.774 7.774 8.563 -0.789 RESID 182 (G): N 107.067 107.067 108.722 -1.655 RESID 182 (G): CA 43.868 43.868 44.153 -0.285 RESID 182 (G): H 8.198 8.198 8.025 0.173 RESID 183 (I): N 117.481 117.481 114.259 3.222 RESID 183 (I): HA 4.136 4.136 4.640 -0.504 RESID 183 (I): CA 54.404 54.404 58.995 -4.591 RESID 183 (I): CB 40.810 40.810 41.515 -0.705 RESID 183 (I): H 7.996 7.996 7.430 0.566 RESID 184 (W): HA 3.050 3.050 4.676 -1.626 RESID 184 (W): CA 60.560 60.560 58.248 2.312 RESID 184 (W): CB 28.607 28.607 30.141 -1.534 RESID 185 (S): HA 4.185 4.185 4.076 0.109 RESID 185 (S): CA 62.568 62.568 60.451 2.117 RESID 185 (S): CB 32.022 32.022 63.355 -31.333 RESID 186 (G): N 116.001 116.001 107.149 8.852 RESID 186 (G): CA 61.916 61.916 43.734 18.182 RESID 186 (G): H 7.981 7.981 7.623 0.358 RESID 187 (P): HA 4.606 4.606 4.175 0.431 RESID 187 (P): CA 58.514 58.514 64.424 -5.910 RESID 187 (P): CB 41.515 41.515 32.196 9.319 RESID 188 (A): N 121.347 121.347 117.457 3.890 RESID 188 (A): HA 4.042 4.042 3.815 0.227 RESID 188 (A): CA 63.212 63.212 50.464 12.748 RESID 188 (A): CB 68.710 68.710 19.089 49.621 RESID 188 (A): H 8.048 8.048 7.427 0.621 RESID 189 (P): HA 4.013 4.013 4.343 -0.330 RESID 189 (P): CA 55.113 55.113 62.617 -7.505 RESID 189 (P): CB 36.089 36.089 32.381 3.708 RESID 190 (Q): N 102.706 102.706 118.991 -16.285 RESID 190 (Q): CA 46.249 46.249 53.798 -7.549 RESID 190 (Q): H 7.051 7.051 8.269 -1.218 RESID 191 (C): N 118.446 118.446 121.937 -3.491 RESID 191 (C): HA 4.849 4.849 4.664 0.185 RESID 191 (C): CA 52.399 52.399 58.821 -6.422 RESID 191 (C): CB 43.613 43.613 24.422 19.191 RESID 191 (C): H 8.738 8.738 8.663 0.075 N HA C CA CB H RESID 115 (T): ----- -0.470 ----- -4.194 ----- ----- RESID 116 (E): -1.043 0.191 ----- -5.626 -10.610 -0.732 RESID 117 (T): 9.371 0.092 ----- -5.285 -34.635 0.659 RESID 118 (P): ----- 0.149 ----- -4.663 33.117 ----- RESID 119 (I): 1.778 0.152 ----- 0.567 1.357 0.125 RESID 120 (C): -10.281 -0.576 ----- -3.262 4.284 -0.123 RESID 121 (D): -4.970 -0.417 ----- 0.029 -5.351 -0.526 RESID 123 (I): ----- 0.219 ----- 1.193 -4.441 ----- RESID 124 (P): ----- 0.261 ----- -11.810 ----- ----- RESID 125 (C): ----- 0.144 ----- 3.134 5.977 ----- RESID 126 (G): 17.620 ----- ----- 19.616 ----- 0.148 RESID 127 (L): -2.332 -0.175 ----- 1.484 -4.192 0.043 RESID 128 (P): ----- ----- ----- -14.353 ----- ----- RESID 129 (P): ----- 0.525 ----- -8.437 -1.378 ----- RESID 130 (T): 5.716 0.142 ----- -3.990 -34.648 0.530 RESID 131 (I): ----- 0.404 ----- ----- ----- 0.219 RESID 132 (T): 2.773 -0.033 ----- -2.452 -37.670 -0.040 RESID 133 (N): 7.092 -0.974 ----- 10.275 -0.111 -0.566 RESID 134 (G): 14.667 ----- ----- 10.256 ----- 1.661 RESID 135 (D): ----- ----- ----- -8.200 ----- ----- RESID 136 (F): -6.546 0.196 ----- 4.905 -2.532 0.337 RESID 137 (I): -3.878 0.176 ----- -4.427 -9.441 -1.119 RESID 138 (S): -0.312 -0.963 ----- 2.873 -26.013 -0.388 RESID 139 (T): 3.850 ----- ----- -19.307 ----- -0.026 RESID 140 (N): 0.613 -0.585 ----- 8.984 23.988 0.832 RESID 141 (R): 0.005 1.705 ----- -4.341 2.081 -0.599 RESID 142 (E): 1.041 0.254 ----- 3.856 10.993 0.919 RESID 143 (N): -5.217 0.112 ----- 1.284 -3.885 -0.959 RESID 144 (F): -2.011 0.345 ----- 0.490 4.125 0.209 RESID 145 (H): -4.803 ----- ----- ----- 35.659 0.396 RESID 146 (Y): -6.977 1.717 ----- -7.199 3.797 1.226 RESID 147 (G): 4.659 ----- ----- 18.396 ----- 0.891 RESID 148 (S): 7.291 -0.286 ----- -1.478 -32.047 0.720 RESID 149 (V): -7.660 ----- ----- -16.640 ----- 0.650 RESID 150 (V): -9.377 0.346 ----- -3.932 5.947 -1.247 RESID 151 (T): -3.483 0.010 ----- -8.517 -36.344 0.338 RESID 152 (Y): 0.120 -0.097 ----- -1.829 2.560 0.001 RESID 153 (R): 7.628 -0.534 ----- 6.095 3.526 1.157 RESID 154 (C): -3.383 ----- ----- -15.460 ----- -0.388 RESID 155 (N): -6.732 -0.087 ----- 5.030 25.013 0.088 RESID 156 (P): ----- -0.380 ----- -4.595 31.671 ----- RESID 157 (G): 10.228 ----- ----- 12.072 ----- 0.197 RESID 158 (S): 4.441 0.812 ----- -9.292 -38.685 -0.588 RESID 159 (G): 10.614 ----- ----- 16.587 ----- 1.068 RESID 160 (G): 19.028 ----- ----- 10.653 ----- 0.576 RESID 161 (R): 5.391 0.376 ----- 4.782 10.173 1.194 RESID 162 (K): -3.933 -0.329 ----- 6.182 5.943 -0.397 RESID 163 (V): -1.741 0.634 ----- -7.242 32.177 -0.294 RESID 164 (F): ----- ----- ----- -8.922 ----- ----- RESID 165 (E): 4.801 ----- ----- ----- ----- 0.010 RESID 166 (L): -7.888 -0.153 ----- 5.910 26.413 -0.444 RESID 167 (V): 1.163 1.238 ----- -4.703 1.342 -0.375 RESID 168 (G): 11.840 ----- ----- 15.032 ----- 0.596 RESID 169 (E): 0.787 0.254 ----- 3.277 0.470 -0.886 RESID 170 (P): ----- -0.253 ----- -8.318 7.386 ----- RESID 171 (S): -3.193 -0.722 ----- 2.586 6.760 -0.314 RESID 172 (I): 6.669 -0.703 ----- -4.153 -10.532 -0.818 RESID 173 (Y): 2.731 -2.096 ----- 6.632 29.875 -0.234 RESID 174 (C): ----- 0.477 ----- 2.680 7.798 ----- RESID 175 (T): -7.550 -0.011 ----- -2.423 -27.864 -0.204 RESID 176 (S): 4.823 1.060 ----- -5.527 -22.590 0.709 RESID 177 (N): 0.702 0.554 ----- -1.920 4.768 0.739 RESID 178 (D): 6.361 -1.058 ----- 0.652 -10.094 0.009 RESID 179 (D): 7.584 -0.721 ----- 5.055 -0.984 -0.848 RESID 180 (Q): ----- 0.599 ----- 6.655 3.132 ----- RESID 181 (V): -0.801 -0.109 ----- -3.382 16.123 -0.789 RESID 182 (G): -1.655 ----- ----- -0.285 ----- 0.173 RESID 183 (I): 3.222 -0.504 ----- -4.591 -0.705 0.566 RESID 184 (W): ----- -1.626 ----- 2.312 -1.534 ----- RESID 185 (S): ----- 0.109 ----- 2.117 -31.333 ----- RESID 186 (G): 8.852 ----- ----- 18.182 ----- 0.358 RESID 187 (P): ----- 0.431 ----- -5.910 9.319 ----- RESID 188 (A): 3.890 0.227 ----- 12.748 49.621 0.621 RESID 189 (P): ----- -0.330 ----- -7.505 3.708 ----- RESID 190 (Q): -16.285 ----- ----- -7.549 ----- -1.218 RESID 191 (C): -3.491 0.185 ----- -6.422 19.191 0.075 DATA CS_STAT_INFO N RMS: 7.034 ppm Count: 58 Average Difference: -1.238 +/- 6.984 ppm DATA CS_STAT_INFO HA RMS: 0.654 ppm Count: 61 Average Difference: 0.010 +/- 0.659 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: 8.182 ppm Count: 74 Average Difference: 0.267 +/- 8.233 ppm DATA CS_STAT_INFO CB RMS: 19.914 ppm Count: 57 Average Difference: -0.322 +/- 20.088 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 59 Average Difference: -0.066 +/- 0.670 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.585 -0.305 RESID 114 (D): CA 52.380 52.380 56.553 -4.173 RESID 114 (D): CB 19.100 19.100 41.651 -22.551 RESID 115 (T): HA 4.133 4.133 4.606 -0.473 RESID 115 (T): CA 57.124 57.124 61.353 -4.229 RESID 116 (E): N 125.215 125.215 124.770 0.445 RESID 116 (E): HA 4.324 4.324 4.011 0.313 RESID 116 (E): CA 52.161 52.161 58.098 -5.937 RESID 116 (E): CB 19.413 19.413 29.750 -10.337 RESID 116 (E): H 8.173 8.173 8.724 -0.551 RESID 117 (T): N 121.346 121.346 111.422 9.924 RESID 117 (T): HA 4.307 4.307 4.179 0.128 RESID 117 (T): CA 55.836 55.836 61.278 -5.442 RESID 117 (T): CB 34.041 34.041 69.711 -35.670 RESID 117 (T): H 8.239 8.239 7.563 0.676 RESID 118 (P): HA 4.714 4.714 4.639 0.075 RESID 118 (P): CA 57.765 57.765 62.574 -4.809 RESID 118 (P): CB 65.416 65.416 32.503 32.913 RESID 119 (I): N 122.073 122.073 120.869 1.204 RESID 119 (I): HA 4.088 4.088 4.189 -0.101 RESID 119 (I): CA 60.668 60.668 60.313 0.355 RESID 119 (I): CB 40.844 40.844 39.625 1.219 RESID 119 (I): H 8.237 8.237 8.209 0.028 RESID 120 (C): N 118.202 118.202 128.615 -10.413 RESID 120 (C): HA 4.191 4.191 5.171 -0.980 RESID 120 (C): CA 55.794 55.794 58.760 -2.966 RESID 120 (C): CB 30.674 30.674 26.952 3.722 RESID 120 (C): H 8.388 8.388 8.770 -0.382 RESID 121 (D): N 122.076 122.076 126.185 -4.109 RESID 121 (D): HA 4.689 4.689 5.178 -0.489 RESID 121 (D): CA 52.346 52.346 51.985 0.361 RESID 121 (D): CB 38.108 38.108 44.614 -6.506 RESID 121 (D): H 8.567 8.567 8.761 -0.194 RESID 123 (I): HA 4.448 4.448 4.156 0.292 RESID 123 (I): CA 61.859 61.859 60.352 1.507 RESID 123 (I): CB 32.667 32.667 37.477 -4.811 RESID 124 (P): HA 4.657 4.657 4.369 0.288 RESID 124 (P): CA 53.080 53.080 64.614 -11.534 RESID 125 (C): HA 4.245 4.245 4.046 0.199 RESID 125 (C): CA 61.934 61.934 60.614 1.320 RESID 125 (C): CB 31.233 31.233 26.233 5.000 RESID 126 (G): N 125.589 125.589 108.808 16.781 RESID 126 (G): CA 64.666 64.666 44.901 19.765 RESID 126 (G): H 8.097 8.097 8.001 0.096 RESID 127 (L): N 119.407 119.407 122.853 -3.446 RESID 127 (L): HA 3.929 3.929 4.627 -0.698 RESID 127 (L): CA 55.727 55.727 53.396 2.331 RESID 127 (L): CB 36.669 36.669 40.913 -4.245 RESID 127 (L): H 8.847 8.847 8.441 0.406 RESID 128 (P): CA 46.894 46.894 61.670 -14.776 RESID 129 (P): HA 4.951 4.951 4.440 0.511 RESID 129 (P): CA 54.412 54.412 63.170 -8.758 RESID 129 (P): CB 30.569 30.569 31.912 -1.343 RESID 130 (T): N 122.882 122.882 113.795 9.087 RESID 130 (T): HA 4.570 4.570 4.273 0.297 RESID 130 (T): CA 59.239 59.239 61.783 -2.544 RESID 130 (T): CB 34.719 34.719 69.540 -34.821 RESID 130 (T): H 8.832 8.832 8.092 0.740 RESID 131 (I): HA 4.568 4.568 4.192 0.376 RESID 131 (I): H 8.942 8.942 8.065 0.877 RESID 132 (T): N 126.918 126.918 120.500 6.418 RESID 132 (T): HA 4.089 4.089 4.113 -0.024 RESID 132 (T): CA 62.464 62.464 64.561 -2.097 RESID 132 (T): CB 31.316 31.316 68.848 -37.532 RESID 132 (T): H 8.677 8.677 8.448 0.229 RESID 133 (N): N 126.685 126.685 117.264 9.421 RESID 133 (N): HA 4.058 4.058 4.739 -0.681 RESID 133 (N): CA 62.603 62.603 52.797 9.806 RESID 133 (N): CB 38.834 38.834 39.170 -0.336 RESID 133 (N): H 7.789 7.789 8.301 -0.512 RESID 134 (G): N 123.283 123.283 108.340 14.943 RESID 134 (G): CA 55.828 55.828 44.167 11.661 RESID 134 (G): H 9.291 9.291 7.400 1.891 RESID 135 (D): CA 44.886 44.886 53.384 -8.498 RESID 136 (F): N 109.960 109.960 113.428 -3.468 RESID 136 (F): HA 4.864 4.864 4.670 0.194 RESID 136 (F): CA 60.603 60.603 56.239 4.364 RESID 136 (F): CB 38.328 38.328 38.922 -0.594 RESID 136 (F): H 8.019 8.019 7.595 0.424 RESID 137 (I): N 117.701 117.701 121.613 -3.912 RESID 137 (I): HA 4.524 4.524 3.875 0.649 RESID 137 (I): CA 55.782 55.782 61.972 -6.190 RESID 137 (I): CB 29.930 29.930 38.274 -8.344 RESID 137 (I): H 7.723 7.723 8.247 -0.524 RESID 138 (S): N 120.366 120.366 114.811 5.555 RESID 138 (S): HA 3.838 3.838 4.364 -0.526 RESID 138 (S): CA 59.292 59.292 61.015 -1.723 RESID 138 (S): CB 39.432 39.432 63.707 -24.275 RESID 138 (S): H 8.288 8.288 8.944 -0.656 RESID 139 (T): N 117.482 117.482 110.287 7.195 RESID 139 (T): CA 44.394 44.394 61.645 -17.251 RESID 139 (T): H 8.645 8.645 8.118 0.527 RESID 140 (N): N 117.508 117.508 119.587 -2.079 RESID 140 (N): HA 4.340 4.340 4.163 0.177 RESID 140 (N): CA 60.556 60.556 54.176 6.380 RESID 140 (N): CB 64.053 64.053 37.865 26.188 RESID 140 (N): H 8.311 8.311 8.531 -0.220 RESID 141 (R): N 119.664 119.664 116.554 3.110 RESID 141 (R): HA 5.788 5.788 3.463 2.325 RESID 141 (R): CA 54.325 54.325 56.757 -2.432 RESID 141 (R): CB 32.721 32.721 28.709 4.012 RESID 141 (R): H 8.085 8.085 8.001 0.084 RESID 142 (E): N 119.014 119.014 118.566 0.448 RESID 142 (E): HA 4.797 4.797 4.484 0.313 RESID 142 (E): CA 59.257 59.257 55.576 3.681 RESID 142 (E): CB 40.878 40.878 31.989 8.889 RESID 142 (E): H 9.033 9.033 8.392 0.641 RESID 143 (N): N 117.963 117.963 117.804 0.159 RESID 143 (N): HA 5.178 5.178 5.026 0.152 RESID 143 (N): CA 53.755 53.755 52.312 1.443 RESID 143 (N): CB 36.757 36.757 40.355 -3.598 RESID 143 (N): H 7.736 7.736 8.373 -0.637 RESID 144 (F): N 118.461 118.461 121.080 -2.619 RESID 144 (F): HA 5.370 5.370 4.360 1.010 RESID 144 (F): CA 56.974 56.974 60.922 -3.949 RESID 144 (F): CB 43.613 43.613 39.799 3.814 RESID 144 (F): H 8.377 8.377 8.802 -0.425 RESID 145 (H): N 113.596 113.596 111.074 2.522 RESID 145 (H): CB 65.989 65.989 32.378 33.611 RESID 145 (H): H 8.953 8.953 7.639 1.314 RESID 146 (Y): N 115.780 115.780 122.190 -6.410 RESID 146 (Y): HA 5.305 5.305 4.182 1.123 RESID 146 (Y): CA 53.135 53.135 60.341 -7.206 RESID 146 (Y): CB 41.928 41.928 38.818 3.111 RESID 146 (Y): H 8.633 8.633 8.215 0.418 RESID 147 (G): N 119.412 119.412 115.524 3.888 RESID 147 (G): CA 62.923 62.923 44.501 18.422 RESID 147 (G): H 8.421 8.421 7.805 0.616 RESID 148 (S): N 124.116 124.116 116.709 7.407 RESID 148 (S): HA 4.031 4.031 4.535 -0.504 RESID 148 (S): CA 57.857 57.857 58.995 -1.137 RESID 148 (S): CB 31.971 31.971 64.237 -32.266 RESID 148 (S): H 8.009 8.009 7.371 0.638 RESID 149 (V): N 114.335 114.335 123.269 -8.934 RESID 149 (V): CA 43.615 43.615 60.435 -16.820 RESID 149 (V): H 8.809 8.809 8.250 0.559 RESID 150 (V): N 119.044 119.044 123.925 -4.881 RESID 150 (V): HA 4.801 4.801 4.747 0.054 RESID 150 (V): CA 56.455 56.455 59.646 -3.191 RESID 150 (V): CB 40.223 40.223 34.343 5.880 RESID 150 (V): H 7.992 7.992 9.332 -1.340 RESID 151 (T): N 119.651 119.651 118.039 1.612 RESID 151 (T): HA 4.788 4.788 5.075 -0.287 RESID 151 (T): CA 53.063 53.063 60.973 -7.910 RESID 151 (T): CB 33.355 33.355 70.946 -37.591 RESID 151 (T): H 9.504 9.504 7.993 1.511 RESID 152 (Y): N 126.372 126.372 125.008 1.364 RESID 152 (Y): HA 4.642 4.642 4.744 -0.102 RESID 152 (Y): CA 56.466 56.466 57.694 -1.228 RESID 152 (Y): CB 42.925 42.925 39.806 3.119 RESID 152 (Y): H 8.301 8.301 8.699 -0.398 RESID 153 (R): N 130.425 130.425 122.793 7.632 RESID 153 (R): HA 4.244 4.244 4.598 -0.354 RESID 153 (R): CA 60.698 60.698 55.522 5.176 RESID 153 (R): CB 38.044 38.044 31.675 6.369 RESID 153 (R): H 9.554 9.554 8.718 0.836 RESID 154 (C): N 116.505 116.505 120.709 -4.204 RESID 154 (C): CA 42.932 42.932 59.362 -16.430 RESID 154 (C): H 8.374 8.374 8.932 -0.558 RESID 155 (N): N 116.745 116.745 114.625 2.120 RESID 155 (N): HA 4.559 4.559 4.701 -0.142 RESID 155 (N): CA 57.875 57.875 53.117 4.758 RESID 155 (N): CB 64.014 64.014 38.310 25.704 RESID 155 (N): H 8.568 8.568 8.088 0.480 RESID 156 (P): HA 4.409 4.409 4.394 0.015 RESID 156 (P): CA 59.214 59.214 62.888 -3.674 RESID 156 (P): CB 64.008 64.008 32.517 31.491 RESID 157 (G): N 115.269 115.269 110.782 4.487 RESID 157 (G): CA 56.889 56.889 44.998 11.891 RESID 157 (G): H 7.846 7.846 8.549 -0.703 RESID 158 (S): N 121.965 121.965 115.694 6.271 RESID 158 (S): HA 5.110 5.110 4.521 0.589 RESID 158 (S): CA 51.534 51.534 58.603 -7.069 RESID 158 (S): CB 24.477 24.477 63.494 -39.017 RESID 158 (S): H 8.203 8.203 8.532 -0.329 RESID 159 (G): N 117.475 117.475 109.705 7.770 RESID 159 (G): CA 61.271 61.271 45.302 15.969 RESID 159 (G): H 9.325 9.325 7.323 2.002 RESID 160 (G): N 127.470 127.470 107.347 20.123 RESID 160 (G): CA 55.234 55.234 45.271 9.963 RESID 160 (G): H 8.279 8.279 8.395 -0.116 RESID 161 (R): N 126.446 126.446 120.995 5.451 RESID 161 (R): HA 4.833 4.833 4.236 0.597 RESID 161 (R): CA 59.953 59.953 56.016 3.937 RESID 161 (R): CB 42.214 42.214 30.827 11.387 RESID 161 (R): H 9.202 9.202 7.830 1.372 RESID 162 (K): N 118.446 118.446 126.243 -7.797 RESID 162 (K): HA 4.379 4.379 4.251 0.128 RESID 162 (K): CA 61.152 61.152 56.536 4.616 RESID 162 (K): CB 39.464 39.464 32.916 6.548 RESID 162 (K): H 7.933 7.933 8.539 -0.606 RESID 163 (V): N 121.345 121.345 120.751 0.594 RESID 163 (V): HA 4.480 4.480 4.134 0.346 RESID 163 (V): CA 56.460 56.460 61.550 -5.090 RESID 163 (V): CB 63.736 63.736 31.825 31.911 RESID 163 (V): H 8.292 8.292 8.427 -0.135 RESID 164 (F): CA 47.422 47.422 56.728 -9.306 RESID 165 (E): N 126.364 126.364 122.904 3.460 RESID 165 (E): H 8.647 8.647 8.706 -0.059 RESID 166 (L): N 114.568 114.568 121.918 -7.350 RESID 166 (L): HA 4.654 4.654 4.712 -0.058 RESID 166 (L): CA 59.507 59.507 53.875 5.632 RESID 166 (L): CB 71.063 71.063 44.121 26.942 RESID 166 (L): H 7.941 7.941 8.470 -0.529 RESID 167 (V): N 118.927 118.927 121.433 -2.506 RESID 167 (V): HA 5.107 5.107 3.842 1.265 RESID 167 (V): CA 59.619 59.619 64.417 -4.798 RESID 167 (V): CB 33.215 33.215 31.879 1.336 RESID 167 (V): H 8.115 8.115 8.645 -0.530 RESID 168 (G): N 119.014 119.014 105.545 13.469 RESID 168 (G): CA 59.771 59.771 45.018 14.753 RESID 168 (G): H 8.838 8.838 8.072 0.766 RESID 169 (E): N 122.073 122.073 119.804 2.269 RESID 169 (E): HA 5.061 5.061 4.727 0.334 RESID 169 (E): CA 56.454 56.454 53.562 2.892 RESID 169 (E): CB 30.486 30.486 30.153 0.333 RESID 169 (E): H 7.482 7.482 8.169 -0.687 RESID 170 (P): HA 4.167 4.167 4.480 -0.313 RESID 170 (P): CA 55.799 55.799 63.860 -8.061 RESID 170 (P): CB 39.827 39.827 32.559 7.268 RESID 171 (S): N 112.386 112.386 115.026 -2.640 RESID 171 (S): HA 4.628 4.628 5.497 -0.869 RESID 171 (S): CA 60.236 60.236 57.842 2.394 RESID 171 (S): CB 71.378 71.378 64.733 6.645 RESID 171 (S): H 7.505 7.505 7.893 -0.388 RESID 172 (I): N 122.317 122.317 120.151 2.166 RESID 172 (I): HA 4.349 4.349 4.749 -0.400 RESID 172 (I): CA 55.595 55.595 59.187 -3.592 RESID 172 (I): CB 31.046 31.046 40.884 -9.838 RESID 172 (I): H 8.193 8.193 8.921 -0.728 RESID 173 (Y): N 120.625 120.625 117.108 3.517 RESID 173 (Y): HA 3.650 3.650 5.600 -1.950 RESID 173 (Y): CA 61.902 61.902 55.136 6.766 RESID 173 (Y): CB 70.020 70.020 40.229 29.791 RESID 173 (Y): H 8.095 8.095 8.178 -0.083 RESID 174 (C): HA 4.533 4.533 4.223 0.310 RESID 174 (C): CA 62.548 62.548 60.234 2.314 RESID 174 (C): CB 32.752 32.752 25.228 7.524 RESID 175 (T): N 114.669 114.669 119.187 -4.518 RESID 175 (T): HA 4.223 4.223 4.628 -0.405 RESID 175 (T): CA 58.983 58.983 61.931 -2.948 RESID 175 (T): CB 41.193 41.193 70.969 -29.776 RESID 175 (T): H 7.777 7.777 8.185 -0.408 RESID 176 (S): N 123.284 123.284 116.715 6.569 RESID 176 (S): HA 5.400 5.400 4.301 1.099 RESID 176 (S): CA 53.750 53.750 60.021 -6.271 RESID 176 (S): CB 41.230 41.230 62.261 -21.031 RESID 176 (S): H 8.627 8.627 8.190 0.437 RESID 177 (N): N 126.182 126.182 117.486 8.696 RESID 177 (N): HA 5.188 5.188 4.517 0.671 RESID 177 (N): CA 52.124 52.124 55.581 -3.457 RESID 177 (N): CB 44.956 44.956 38.752 6.204 RESID 177 (N): H 9.319 9.319 7.706 1.613 RESID 178 (D): N 127.283 127.283 114.120 13.163 RESID 178 (D): HA 3.389 3.389 4.678 -1.289 RESID 178 (D): CA 57.272 57.272 53.323 3.949 RESID 178 (D): CB 30.650 30.650 41.333 -10.683 RESID 178 (D): H 8.514 8.514 8.308 0.206 RESID 179 (D): N 127.152 127.152 119.959 7.193 RESID 179 (D): HA 3.845 3.845 4.596 -0.751 RESID 179 (D): CA 60.860 60.860 53.416 7.444 RESID 179 (D): CB 40.141 40.141 41.509 -1.368 RESID 179 (D): H 8.021 8.021 7.770 0.251 RESID 180 (Q): HA 4.973 4.973 4.256 0.717 RESID 180 (Q): CA 62.319 62.319 57.897 4.422 RESID 180 (Q): CB 32.671 32.671 29.009 3.662 RESID 181 (V): N 115.047 115.047 114.192 0.855 RESID 181 (V): HA 4.488 4.488 4.255 0.233 RESID 181 (V): CA 57.844 57.844 62.140 -4.296 RESID 181 (V): CB 48.058 48.058 34.263 13.795 RESID 181 (V): H 7.774 7.774 8.211 -0.437 RESID 182 (G): N 107.067 107.067 107.568 -0.501 RESID 182 (G): CA 43.868 43.868 45.452 -1.584 RESID 182 (G): H 8.198 8.198 8.360 -0.162 RESID 183 (I): N 117.481 117.481 115.957 1.524 RESID 183 (I): HA 4.136 4.136 4.832 -0.696 RESID 183 (I): CA 54.404 54.404 58.523 -4.119 RESID 183 (I): CB 40.810 40.810 41.776 -0.966 RESID 183 (I): H 7.996 7.996 7.772 0.224 RESID 184 (W): HA 3.050 3.050 4.768 -1.718 RESID 184 (W): CA 60.560 60.560 58.346 2.213 RESID 184 (W): CB 28.607 28.607 30.120 -1.513 RESID 185 (S): HA 4.185 4.185 4.060 0.125 RESID 185 (S): CA 62.568 62.568 60.571 1.997 RESID 185 (S): CB 32.022 32.022 63.264 -31.242 RESID 186 (G): N 116.001 116.001 107.876 8.125 RESID 186 (G): CA 61.916 61.916 44.093 17.823 RESID 186 (G): H 7.981 7.981 7.618 0.363 RESID 187 (P): HA 4.606 4.606 4.319 0.287 RESID 187 (P): CA 58.514 58.514 62.855 -4.341 RESID 187 (P): CB 41.515 41.515 32.487 9.028 RESID 188 (A): N 121.347 121.347 124.683 -3.336 RESID 188 (A): HA 4.042 4.042 3.843 0.199 RESID 188 (A): CA 63.212 63.212 51.232 11.980 RESID 188 (A): CB 68.710 68.710 17.776 50.934 RESID 188 (A): H 8.048 8.048 8.026 0.022 RESID 189 (P): HA 4.013 4.013 4.300 -0.287 RESID 189 (P): CA 55.113 55.113 62.930 -7.817 RESID 189 (P): CB 36.089 36.089 32.640 3.449 RESID 190 (Q): N 102.706 102.706 117.909 -15.203 RESID 190 (Q): CA 46.249 46.249 53.964 -7.715 RESID 190 (Q): H 7.051 7.051 7.973 -0.922 RESID 191 (C): N 118.446 118.446 122.952 -4.506 RESID 191 (C): HA 4.849 4.849 4.816 0.033 RESID 191 (C): CA 52.399 52.399 58.794 -6.395 RESID 191 (C): CB 43.613 43.613 24.573 19.040 RESID 191 (C): H 8.738 8.738 8.691 0.047 N HA C CA CB H RESID 115 (T): ----- -0.473 ----- -4.229 ----- ----- RESID 116 (E): 0.445 0.313 ----- -5.937 -10.337 -0.551 RESID 117 (T): 9.924 0.128 ----- -5.442 -35.670 0.676 RESID 118 (P): ----- 0.075 ----- -4.809 32.913 ----- RESID 119 (I): 1.204 -0.101 ----- 0.355 1.219 0.028 RESID 120 (C): -10.413 -0.980 ----- -2.966 3.722 -0.382 RESID 121 (D): -4.109 -0.489 ----- 0.361 -6.506 -0.194 RESID 123 (I): ----- 0.292 ----- 1.507 -4.811 ----- RESID 124 (P): ----- 0.288 ----- -11.534 ----- ----- RESID 125 (C): ----- 0.199 ----- 1.320 5.000 ----- RESID 126 (G): 16.781 ----- ----- 19.765 ----- 0.096 RESID 127 (L): -3.446 -0.698 ----- 2.331 -4.245 0.406 RESID 128 (P): ----- ----- ----- -14.776 ----- ----- RESID 129 (P): ----- 0.511 ----- -8.758 -1.343 ----- RESID 130 (T): 9.087 0.297 ----- -2.544 -34.821 0.740 RESID 131 (I): ----- 0.376 ----- ----- ----- 0.877 RESID 132 (T): 6.418 -0.024 ----- -2.097 -37.532 0.229 RESID 133 (N): 9.421 -0.681 ----- 9.806 -0.336 -0.512 RESID 134 (G): 14.943 ----- ----- 11.661 ----- 1.891 RESID 135 (D): ----- ----- ----- -8.498 ----- ----- RESID 136 (F): -3.468 0.194 ----- 4.364 -0.594 0.424 RESID 137 (I): -3.912 0.649 ----- -6.190 -8.344 -0.524 RESID 138 (S): 5.555 -0.526 ----- -1.723 -24.275 -0.656 RESID 139 (T): 7.195 ----- ----- -17.251 ----- 0.527 RESID 140 (N): -2.079 0.177 ----- 6.380 26.188 -0.220 RESID 141 (R): 3.110 2.325 ----- -2.432 4.012 0.084 RESID 142 (E): 0.448 0.313 ----- 3.681 8.889 0.641 RESID 143 (N): 0.159 0.152 ----- 1.443 -3.598 -0.637 RESID 144 (F): -2.619 1.010 ----- -3.949 3.814 -0.425 RESID 145 (H): 2.522 ----- ----- ----- 33.611 1.314 RESID 146 (Y): -6.410 1.123 ----- -7.206 3.111 0.418 RESID 147 (G): 3.888 ----- ----- 18.422 ----- 0.616 RESID 148 (S): 7.407 -0.504 ----- -1.137 -32.266 0.638 RESID 149 (V): -8.934 ----- ----- -16.820 ----- 0.559 RESID 150 (V): -4.881 0.054 ----- -3.191 5.880 -1.340 RESID 151 (T): 1.612 -0.287 ----- -7.910 -37.591 1.511 RESID 152 (Y): 1.364 -0.102 ----- -1.228 3.119 -0.398 RESID 153 (R): 7.632 -0.354 ----- 5.176 6.369 0.836 RESID 154 (C): -4.204 ----- ----- -16.430 ----- -0.558 RESID 155 (N): 2.120 -0.142 ----- 4.758 25.704 0.480 RESID 156 (P): ----- 0.015 ----- -3.674 31.491 ----- RESID 157 (G): 4.487 ----- ----- 11.891 ----- -0.703 RESID 158 (S): 6.271 0.589 ----- -7.069 -39.017 -0.329 RESID 159 (G): 7.770 ----- ----- 15.969 ----- 2.002 RESID 160 (G): 20.123 ----- ----- 9.963 ----- -0.116 RESID 161 (R): 5.451 0.597 ----- 3.937 11.387 1.372 RESID 162 (K): -7.797 0.128 ----- 4.616 6.548 -0.606 RESID 163 (V): 0.594 0.346 ----- -5.090 31.911 -0.135 RESID 164 (F): ----- ----- ----- -9.306 ----- ----- RESID 165 (E): 3.460 ----- ----- ----- ----- -0.059 RESID 166 (L): -7.350 -0.058 ----- 5.632 26.942 -0.529 RESID 167 (V): -2.506 1.265 ----- -4.798 1.336 -0.530 RESID 168 (G): 13.469 ----- ----- 14.753 ----- 0.766 RESID 169 (E): 2.269 0.334 ----- 2.892 0.333 -0.687 RESID 170 (P): ----- -0.313 ----- -8.061 7.268 ----- RESID 171 (S): -2.640 -0.869 ----- 2.394 6.645 -0.388 RESID 172 (I): 2.166 -0.400 ----- -3.592 -9.838 -0.728 RESID 173 (Y): 3.517 -1.950 ----- 6.766 29.791 -0.083 RESID 174 (C): ----- 0.310 ----- 2.314 7.524 ----- RESID 175 (T): -4.518 -0.405 ----- -2.948 -29.776 -0.408 RESID 176 (S): 6.569 1.099 ----- -6.271 -21.031 0.437 RESID 177 (N): 8.696 0.671 ----- -3.457 6.204 1.613 RESID 178 (D): 13.163 -1.289 ----- 3.949 -10.683 0.206 RESID 179 (D): 7.193 -0.751 ----- 7.444 -1.368 0.251 RESID 180 (Q): ----- 0.717 ----- 4.422 3.662 ----- RESID 181 (V): 0.855 0.233 ----- -4.296 13.795 -0.437 RESID 182 (G): -0.501 ----- ----- -1.584 ----- -0.162 RESID 183 (I): 1.524 -0.696 ----- -4.119 -0.966 0.224 RESID 184 (W): ----- -1.718 ----- 2.213 -1.513 ----- RESID 185 (S): ----- 0.125 ----- 1.997 -31.242 ----- RESID 186 (G): 8.125 ----- ----- 17.823 ----- 0.363 RESID 187 (P): ----- 0.287 ----- -4.341 9.028 ----- RESID 188 (A): -3.336 0.199 ----- 11.980 50.934 0.022 RESID 189 (P): ----- -0.287 ----- -7.817 3.449 ----- RESID 190 (Q): -15.203 ----- ----- -7.715 ----- -0.922 RESID 191 (C): -4.506 0.033 ----- -6.395 19.040 0.047 DATA CS_STAT_INFO N RMS: 7.175 ppm Count: 58 Average Difference: -2.140 +/- 6.909 ppm DATA CS_STAT_INFO HA RMS: 0.681 ppm Count: 61 Average Difference: -0.016 +/- 0.686 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: 8.006 ppm Count: 74 Average Difference: 0.398 +/- 8.051 ppm DATA CS_STAT_INFO CB RMS: 20.005 ppm Count: 57 Average Difference: -0.361 +/- 20.180 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 59 Average Difference: -0.120 +/- 0.715 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.489 -0.209 RESID 114 (D): CA 52.380 52.380 56.925 -4.545 RESID 114 (D): CB 19.100 19.100 41.604 -22.504 RESID 115 (T): HA 4.133 4.133 4.302 -0.169 RESID 115 (T): CA 57.124 57.124 62.737 -5.613 RESID 116 (E): N 125.215 125.215 118.488 6.727 RESID 116 (E): HA 4.324 4.324 4.163 0.161 RESID 116 (E): CA 52.161 52.161 57.067 -4.906 RESID 116 (E): CB 19.413 19.413 28.800 -9.387 RESID 116 (E): H 8.173 8.173 8.507 -0.334 RESID 117 (T): N 121.346 121.346 112.188 9.158 RESID 117 (T): HA 4.307 4.307 4.000 0.307 RESID 117 (T): CA 55.836 55.836 63.310 -7.474 RESID 117 (T): CB 34.041 34.041 68.456 -34.415 RESID 117 (T): H 8.239 8.239 7.599 0.640 RESID 118 (P): HA 4.714 4.714 4.486 0.228 RESID 118 (P): CA 57.765 57.765 62.686 -4.921 RESID 118 (P): CB 65.416 65.416 32.834 32.582 RESID 119 (I): N 122.073 122.073 120.602 1.471 RESID 119 (I): HA 4.088 4.088 4.309 -0.221 RESID 119 (I): CA 60.668 60.668 60.292 0.376 RESID 119 (I): CB 40.844 40.844 40.066 0.778 RESID 119 (I): H 8.237 8.237 8.182 0.055 RESID 120 (C): N 118.202 118.202 127.480 -9.278 RESID 120 (C): HA 4.191 4.191 5.348 -1.157 RESID 120 (C): CA 55.794 55.794 58.940 -3.146 RESID 120 (C): CB 30.674 30.674 27.268 3.406 RESID 120 (C): H 8.388 8.388 8.832 -0.444 RESID 121 (D): N 122.076 122.076 123.562 -1.486 RESID 121 (D): HA 4.689 4.689 5.142 -0.453 RESID 121 (D): CA 52.346 52.346 52.133 0.213 RESID 121 (D): CB 38.108 38.108 44.039 -5.931 RESID 121 (D): H 8.567 8.567 8.783 -0.216 RESID 123 (I): HA 4.448 4.448 4.138 0.310 RESID 123 (I): CA 61.859 61.859 60.338 1.521 RESID 123 (I): CB 32.667 32.667 37.263 -4.596 RESID 124 (P): HA 4.657 4.657 4.350 0.307 RESID 124 (P): CA 53.080 53.080 64.373 -11.293 RESID 125 (C): HA 4.245 4.245 4.175 0.070 RESID 125 (C): CA 61.934 61.934 58.347 3.587 RESID 125 (C): CB 31.233 31.233 25.145 6.088 RESID 126 (G): N 125.589 125.589 110.152 15.437 RESID 126 (G): CA 64.666 64.666 44.301 20.365 RESID 126 (G): H 8.097 8.097 8.420 -0.323 RESID 127 (L): N 119.407 119.407 121.902 -2.495 RESID 127 (L): HA 3.929 3.929 4.174 -0.245 RESID 127 (L): CA 55.727 55.727 55.475 0.252 RESID 127 (L): CB 36.669 36.669 41.560 -4.891 RESID 127 (L): H 8.847 8.847 8.540 0.307 RESID 128 (P): CA 46.894 46.894 61.355 -14.461 RESID 129 (P): HA 4.951 4.951 4.359 0.592 RESID 129 (P): CA 54.412 54.412 63.299 -8.887 RESID 129 (P): CB 30.569 30.569 31.916 -1.347 RESID 130 (T): N 122.882 122.882 113.259 9.623 RESID 130 (T): HA 4.570 4.570 4.364 0.206 RESID 130 (T): CA 59.239 59.239 61.398 -2.159 RESID 130 (T): CB 34.719 34.719 69.650 -34.931 RESID 130 (T): H 8.832 8.832 8.040 0.792 RESID 131 (I): HA 4.568 4.568 4.171 0.397 RESID 131 (I): H 8.942 8.942 8.252 0.690 RESID 132 (T): N 126.918 126.918 119.037 7.881 RESID 132 (T): HA 4.089 4.089 4.011 0.078 RESID 132 (T): CA 62.464 62.464 64.978 -2.514 RESID 132 (T): CB 31.316 31.316 68.695 -37.379 RESID 132 (T): H 8.677 8.677 8.430 0.247 RESID 133 (N): N 126.685 126.685 118.790 7.895 RESID 133 (N): HA 4.058 4.058 4.552 -0.494 RESID 133 (N): CA 62.603 62.603 54.913 7.690 RESID 133 (N): CB 38.834 38.834 38.858 -0.024 RESID 133 (N): H 7.789 7.789 8.603 -0.814 RESID 134 (G): N 123.283 123.283 105.472 17.811 RESID 134 (G): CA 55.828 55.828 45.052 10.776 RESID 134 (G): H 9.291 9.291 8.489 0.802 RESID 135 (D): CA 44.886 44.886 52.613 -7.727 RESID 136 (F): N 109.960 109.960 114.282 -4.322 RESID 136 (F): HA 4.864 4.864 4.952 -0.088 RESID 136 (F): CA 60.603 60.603 55.900 4.703 RESID 136 (F): CB 38.328 38.328 41.453 -3.125 RESID 136 (F): H 8.019 8.019 7.620 0.399 RESID 137 (I): N 117.701 117.701 124.110 -6.409 RESID 137 (I): HA 4.524 4.524 4.376 0.148 RESID 137 (I): CA 55.782 55.782 60.758 -4.976 RESID 137 (I): CB 29.930 29.930 39.519 -9.589 RESID 137 (I): H 7.723 7.723 9.025 -1.302 RESID 138 (S): N 120.366 120.366 123.572 -3.206 RESID 138 (S): HA 3.838 3.838 4.899 -1.061 RESID 138 (S): CA 59.292 59.292 57.128 2.164 RESID 138 (S): CB 39.432 39.432 66.430 -26.998 RESID 138 (S): H 8.288 8.288 8.366 -0.078 RESID 139 (T): N 117.482 117.482 112.833 4.649 RESID 139 (T): CA 44.394 44.394 64.127 -19.733 RESID 139 (T): H 8.645 8.645 8.664 -0.019 RESID 140 (N): N 117.508 117.508 117.667 -0.159 RESID 140 (N): HA 4.340 4.340 4.857 -0.517 RESID 140 (N): CA 60.556 60.556 52.012 8.544 RESID 140 (N): CB 64.053 64.053 41.494 22.559 RESID 140 (N): H 8.311 8.311 8.014 0.297 RESID 141 (R): N 119.664 119.664 122.722 -3.058 RESID 141 (R): HA 5.788 5.788 4.139 1.649 RESID 141 (R): CA 54.325 54.325 57.142 -2.817 RESID 141 (R): CB 32.721 32.721 30.616 2.105 RESID 141 (R): H 8.085 8.085 8.432 -0.347 RESID 142 (E): N 119.014 119.014 121.016 -2.002 RESID 142 (E): HA 4.797 4.797 4.333 0.464 RESID 142 (E): CA 59.257 59.257 56.539 2.718 RESID 142 (E): CB 40.878 40.878 30.089 10.789 RESID 142 (E): H 9.033 9.033 8.788 0.245 RESID 143 (N): N 117.963 117.963 117.823 0.140 RESID 143 (N): HA 5.178 5.178 5.068 0.110 RESID 143 (N): CA 53.755 53.755 52.649 1.106 RESID 143 (N): CB 36.757 36.757 39.015 -2.258 RESID 143 (N): H 7.736 7.736 8.616 -0.880 RESID 144 (F): N 118.461 118.461 122.558 -4.097 RESID 144 (F): HA 5.370 5.370 4.313 1.057 RESID 144 (F): CA 56.974 56.974 61.092 -4.118 RESID 144 (F): CB 43.613 43.613 39.682 3.930 RESID 144 (F): H 8.377 8.377 8.830 -0.453 RESID 145 (H): N 113.596 113.596 113.055 0.541 RESID 145 (H): CB 65.989 65.989 30.735 35.254 RESID 145 (H): H 8.953 8.953 7.649 1.304 RESID 146 (Y): N 115.780 115.780 121.994 -6.214 RESID 146 (Y): HA 5.305 5.305 3.849 1.456 RESID 146 (Y): CA 53.135 53.135 59.829 -6.694 RESID 146 (Y): CB 41.928 41.928 38.019 3.909 RESID 146 (Y): H 8.633 8.633 6.974 1.659 RESID 147 (G): N 119.412 119.412 115.941 3.471 RESID 147 (G): CA 62.923 62.923 44.526 18.398 RESID 147 (G): H 8.421 8.421 7.546 0.875 RESID 148 (S): N 124.116 124.116 117.146 6.970 RESID 148 (S): HA 4.031 4.031 4.531 -0.500 RESID 148 (S): CA 57.857 57.857 59.333 -1.476 RESID 148 (S): CB 31.971 31.971 64.421 -32.450 RESID 148 (S): H 8.009 8.009 7.488 0.521 RESID 149 (V): N 114.335 114.335 123.856 -9.521 RESID 149 (V): CA 43.615 43.615 60.388 -16.773 RESID 149 (V): H 8.809 8.809 8.170 0.639 RESID 150 (V): N 119.044 119.044 120.390 -1.346 RESID 150 (V): HA 4.801 4.801 4.830 -0.029 RESID 150 (V): CA 56.455 56.455 59.358 -2.903 RESID 150 (V): CB 40.223 40.223 34.908 5.315 RESID 150 (V): H 7.992 7.992 8.953 -0.961 RESID 151 (T): N 119.651 119.651 116.757 2.894 RESID 151 (T): HA 4.788 4.788 4.898 -0.110 RESID 151 (T): CA 53.063 53.063 60.956 -7.893 RESID 151 (T): CB 33.355 33.355 71.645 -38.290 RESID 151 (T): H 9.504 9.504 8.715 0.789 RESID 152 (Y): N 126.372 126.372 125.720 0.652 RESID 152 (Y): HA 4.642 4.642 4.703 -0.061 RESID 152 (Y): CA 56.466 56.466 57.735 -1.269 RESID 152 (Y): CB 42.925 42.925 40.411 2.514 RESID 152 (Y): H 8.301 8.301 8.227 0.074 RESID 153 (R): N 130.425 130.425 121.456 8.969 RESID 153 (R): HA 4.244 4.244 4.684 -0.440 RESID 153 (R): CA 60.698 60.698 54.466 6.232 RESID 153 (R): CB 38.044 38.044 32.855 5.189 RESID 153 (R): H 9.554 9.554 8.360 1.194 RESID 154 (C): N 116.505 116.505 120.360 -3.855 RESID 154 (C): CA 42.932 42.932 57.768 -14.836 RESID 154 (C): H 8.374 8.374 8.486 -0.112 RESID 155 (N): N 116.745 116.745 122.412 -5.667 RESID 155 (N): HA 4.559 4.559 4.852 -0.293 RESID 155 (N): CA 57.875 57.875 51.664 6.211 RESID 155 (N): CB 64.014 64.014 37.908 26.106 RESID 155 (N): H 8.568 8.568 9.229 -0.661 RESID 156 (P): HA 4.409 4.409 4.595 -0.186 RESID 156 (P): CA 59.214 59.214 62.523 -3.309 RESID 156 (P): CB 64.008 64.008 32.794 31.214 RESID 157 (G): N 115.269 115.269 108.434 6.835 RESID 157 (G): CA 56.889 56.889 44.852 12.037 RESID 157 (G): H 7.846 7.846 8.027 -0.181 RESID 158 (S): N 121.965 121.965 114.625 7.340 RESID 158 (S): HA 5.110 5.110 4.253 0.857 RESID 158 (S): CA 51.534 51.534 60.075 -8.541 RESID 158 (S): CB 24.477 24.477 63.113 -38.636 RESID 158 (S): H 8.203 8.203 8.238 -0.035 RESID 159 (G): N 117.475 117.475 106.771 10.704 RESID 159 (G): CA 61.271 61.271 45.435 15.836 RESID 159 (G): H 9.325 9.325 8.218 1.107 RESID 160 (G): N 127.470 127.470 107.701 19.769 RESID 160 (G): CA 55.234 55.234 44.922 10.312 RESID 160 (G): H 8.279 8.279 8.300 -0.021 RESID 161 (R): N 126.446 126.446 119.913 6.533 RESID 161 (R): HA 4.833 4.833 4.586 0.247 RESID 161 (R): CA 59.953 59.953 56.295 3.658 RESID 161 (R): CB 42.214 42.214 31.258 10.956 RESID 161 (R): H 9.202 9.202 7.884 1.318 RESID 162 (K): N 118.446 118.446 118.453 -0.007 RESID 162 (K): HA 4.379 4.379 4.480 -0.101 RESID 162 (K): CA 61.152 61.152 56.193 4.959 RESID 162 (K): CB 39.464 39.464 33.175 6.289 RESID 162 (K): H 7.933 7.933 8.173 -0.240 RESID 163 (V): N 121.345 121.345 121.390 -0.045 RESID 163 (V): HA 4.480 4.480 4.256 0.224 RESID 163 (V): CA 56.460 56.460 62.419 -5.959 RESID 163 (V): CB 63.736 63.736 32.162 31.574 RESID 163 (V): H 8.292 8.292 8.379 -0.087 RESID 164 (F): CA 47.422 47.422 56.118 -8.697 RESID 165 (E): N 126.364 126.364 122.999 3.365 RESID 165 (E): H 8.647 8.647 8.529 0.118 RESID 166 (L): N 114.568 114.568 126.708 -12.140 RESID 166 (L): HA 4.654 4.654 5.013 -0.359 RESID 166 (L): CA 59.507 59.507 53.222 6.285 RESID 166 (L): CB 71.063 71.063 44.654 26.409 RESID 166 (L): H 7.941 7.941 8.500 -0.559 RESID 167 (V): N 118.927 118.927 125.432 -6.505 RESID 167 (V): HA 5.107 5.107 3.976 1.131 RESID 167 (V): CA 59.619 59.619 63.001 -3.382 RESID 167 (V): CB 33.215 33.215 32.703 0.513 RESID 167 (V): H 8.115 8.115 7.751 0.364 RESID 168 (G): N 119.014 119.014 114.431 4.583 RESID 168 (G): CA 59.771 59.771 46.633 13.138 RESID 168 (G): H 8.838 8.838 8.480 0.358 RESID 169 (E): N 122.073 122.073 119.627 2.446 RESID 169 (E): HA 5.061 5.061 4.675 0.386 RESID 169 (E): CA 56.454 56.454 53.230 3.224 RESID 169 (E): CB 30.486 30.486 30.168 0.318 RESID 169 (E): H 7.482 7.482 8.090 -0.608 RESID 170 (P): HA 4.167 4.167 4.490 -0.323 RESID 170 (P): CA 55.799 55.799 63.917 -8.118 RESID 170 (P): CB 39.827 39.827 32.443 7.384 RESID 171 (S): N 112.386 112.386 115.241 -2.855 RESID 171 (S): HA 4.628 4.628 5.126 -0.498 RESID 171 (S): CA 60.236 60.236 58.171 2.065 RESID 171 (S): CB 71.378 71.378 64.362 7.016 RESID 171 (S): H 7.505 7.505 7.903 -0.398 RESID 172 (I): N 122.317 122.317 120.624 1.693 RESID 172 (I): HA 4.349 4.349 4.790 -0.441 RESID 172 (I): CA 55.595 55.595 59.157 -3.562 RESID 172 (I): CB 31.046 31.046 41.436 -10.390 RESID 172 (I): H 8.193 8.193 8.562 -0.369 RESID 173 (Y): N 120.625 120.625 116.967 3.658 RESID 173 (Y): HA 3.650 3.650 5.539 -1.889 RESID 173 (Y): CA 61.902 61.902 54.991 6.911 RESID 173 (Y): CB 70.020 70.020 40.169 29.851 RESID 173 (Y): H 8.095 8.095 8.587 -0.492 RESID 174 (C): HA 4.533 4.533 4.079 0.454 RESID 174 (C): CA 62.548 62.548 58.448 4.100 RESID 174 (C): CB 32.752 32.752 24.931 7.821 RESID 175 (T): N 114.669 114.669 120.288 -5.619 RESID 175 (T): HA 4.223 4.223 4.282 -0.059 RESID 175 (T): CA 58.983 58.983 64.209 -5.226 RESID 175 (T): CB 41.193 41.193 68.920 -27.727 RESID 175 (T): H 7.777 7.777 8.202 -0.425 RESID 176 (S): N 123.284 123.284 116.170 7.114 RESID 176 (S): HA 5.400 5.400 4.193 1.207 RESID 176 (S): CA 53.750 53.750 61.602 -7.852 RESID 176 (S): CB 41.230 41.230 61.397 -20.167 RESID 176 (S): H 8.627 8.627 8.800 -0.173 RESID 177 (N): N 126.182 126.182 117.049 9.133 RESID 177 (N): HA 5.188 5.188 5.171 0.017 RESID 177 (N): CA 52.124 52.124 52.872 -0.748 RESID 177 (N): CB 44.956 44.956 39.114 5.842 RESID 177 (N): H 9.319 9.319 7.613 1.706 RESID 178 (D): N 127.283 127.283 121.736 5.547 RESID 178 (D): HA 3.389 3.389 4.506 -1.117 RESID 178 (D): CA 57.272 57.272 56.521 0.751 RESID 178 (D): CB 30.650 30.650 41.301 -10.651 RESID 178 (D): H 8.514 8.514 7.677 0.837 RESID 179 (D): N 127.152 127.152 117.728 9.424 RESID 179 (D): HA 3.845 3.845 4.467 -0.622 RESID 179 (D): CA 60.860 60.860 56.019 4.841 RESID 179 (D): CB 40.141 40.141 41.510 -1.369 RESID 179 (D): H 8.021 8.021 8.569 -0.548 RESID 180 (Q): HA 4.973 4.973 4.309 0.664 RESID 180 (Q): CA 62.319 62.319 56.349 5.970 RESID 180 (Q): CB 32.671 32.671 29.741 2.930 RESID 181 (V): N 115.047 115.047 120.635 -5.588 RESID 181 (V): HA 4.488 4.488 4.560 -0.072 RESID 181 (V): CA 57.844 57.844 61.493 -3.649 RESID 181 (V): CB 48.058 48.058 33.734 14.324 RESID 181 (V): H 7.774 7.774 8.256 -0.482 RESID 182 (G): N 107.067 107.067 114.860 -7.793 RESID 182 (G): CA 43.868 43.868 45.695 -1.827 RESID 182 (G): H 8.198 8.198 8.763 -0.565 RESID 183 (I): N 117.481 117.481 112.527 4.954 RESID 183 (I): HA 4.136 4.136 4.659 -0.523 RESID 183 (I): CA 54.404 54.404 58.227 -3.823 RESID 183 (I): CB 40.810 40.810 41.198 -0.388 RESID 183 (I): H 7.996 7.996 7.036 0.960 RESID 184 (W): HA 3.050 3.050 4.772 -1.722 RESID 184 (W): CA 60.560 60.560 58.475 2.085 RESID 184 (W): CB 28.607 28.607 30.108 -1.501 RESID 185 (S): HA 4.185 4.185 4.049 0.136 RESID 185 (S): CA 62.568 62.568 60.458 2.110 RESID 185 (S): CB 32.022 32.022 63.584 -31.562 RESID 186 (G): N 116.001 116.001 107.598 8.403 RESID 186 (G): CA 61.916 61.916 44.443 17.473 RESID 186 (G): H 7.981 7.981 7.650 0.331 RESID 187 (P): HA 4.606 4.606 4.288 0.318 RESID 187 (P): CA 58.514 58.514 62.823 -4.309 RESID 187 (P): CB 41.515 41.515 32.361 9.154 RESID 188 (A): N 121.347 121.347 124.926 -3.579 RESID 188 (A): HA 4.042 4.042 3.798 0.244 RESID 188 (A): CA 63.212 63.212 50.797 12.415 RESID 188 (A): CB 68.710 68.710 17.570 51.140 RESID 188 (A): H 8.048 8.048 7.997 0.051 RESID 189 (P): HA 4.013 4.013 4.287 -0.274 RESID 189 (P): CA 55.113 55.113 63.112 -7.999 RESID 189 (P): CB 36.089 36.089 32.408 3.681 RESID 190 (Q): N 102.706 102.706 118.192 -15.486 RESID 190 (Q): CA 46.249 46.249 54.084 -7.835 RESID 190 (Q): H 7.051 7.051 7.956 -0.905 RESID 191 (C): N 118.446 118.446 120.158 -1.712 RESID 191 (C): HA 4.849 4.849 4.493 0.356 RESID 191 (C): CA 52.399 52.399 58.825 -6.426 RESID 191 (C): CB 43.613 43.613 24.305 19.308 RESID 191 (C): H 8.738 8.738 8.683 0.055 N HA C CA CB H RESID 115 (T): ----- -0.169 ----- -5.613 ----- ----- RESID 116 (E): 6.727 0.161 ----- -4.906 -9.387 -0.334 RESID 117 (T): 9.158 0.307 ----- -7.474 -34.415 0.640 RESID 118 (P): ----- 0.228 ----- -4.921 32.582 ----- RESID 119 (I): 1.471 -0.221 ----- 0.376 0.778 0.055 RESID 120 (C): -9.278 -1.157 ----- -3.146 3.406 -0.444 RESID 121 (D): -1.486 -0.453 ----- 0.213 -5.931 -0.216 RESID 123 (I): ----- 0.310 ----- 1.521 -4.596 ----- RESID 124 (P): ----- 0.307 ----- -11.293 ----- ----- RESID 125 (C): ----- 0.070 ----- 3.587 6.088 ----- RESID 126 (G): 15.437 ----- ----- 20.365 ----- -0.323 RESID 127 (L): -2.495 -0.245 ----- 0.252 -4.891 0.307 RESID 128 (P): ----- ----- ----- -14.461 ----- ----- RESID 129 (P): ----- 0.592 ----- -8.887 -1.347 ----- RESID 130 (T): 9.623 0.206 ----- -2.159 -34.931 0.792 RESID 131 (I): ----- 0.397 ----- ----- ----- 0.690 RESID 132 (T): 7.881 0.078 ----- -2.514 -37.379 0.247 RESID 133 (N): 7.895 -0.494 ----- 7.690 -0.024 -0.814 RESID 134 (G): 17.811 ----- ----- 10.776 ----- 0.802 RESID 135 (D): ----- ----- ----- -7.727 ----- ----- RESID 136 (F): -4.322 -0.088 ----- 4.703 -3.125 0.399 RESID 137 (I): -6.409 0.148 ----- -4.976 -9.589 -1.302 RESID 138 (S): -3.206 -1.061 ----- 2.164 -26.998 -0.078 RESID 139 (T): 4.649 ----- ----- -19.733 ----- -0.019 RESID 140 (N): -0.159 -0.517 ----- 8.544 22.559 0.297 RESID 141 (R): -3.058 1.649 ----- -2.817 2.105 -0.347 RESID 142 (E): -2.002 0.464 ----- 2.718 10.789 0.245 RESID 143 (N): 0.140 0.110 ----- 1.106 -2.258 -0.880 RESID 144 (F): -4.097 1.057 ----- -4.118 3.930 -0.453 RESID 145 (H): 0.541 ----- ----- ----- 35.254 1.304 RESID 146 (Y): -6.214 1.456 ----- -6.694 3.909 1.659 RESID 147 (G): 3.471 ----- ----- 18.398 ----- 0.875 RESID 148 (S): 6.970 -0.500 ----- -1.476 -32.450 0.521 RESID 149 (V): -9.521 ----- ----- -16.773 ----- 0.639 RESID 150 (V): -1.346 -0.029 ----- -2.903 5.315 -0.961 RESID 151 (T): 2.894 -0.110 ----- -7.893 -38.290 0.789 RESID 152 (Y): 0.652 -0.061 ----- -1.269 2.514 0.074 RESID 153 (R): 8.969 -0.440 ----- 6.232 5.189 1.194 RESID 154 (C): -3.855 ----- ----- -14.836 ----- -0.112 RESID 155 (N): -5.667 -0.293 ----- 6.211 26.106 -0.661 RESID 156 (P): ----- -0.186 ----- -3.309 31.214 ----- RESID 157 (G): 6.835 ----- ----- 12.037 ----- -0.181 RESID 158 (S): 7.340 0.857 ----- -8.541 -38.636 -0.035 RESID 159 (G): 10.704 ----- ----- 15.836 ----- 1.107 RESID 160 (G): 19.769 ----- ----- 10.312 ----- -0.021 RESID 161 (R): 6.533 0.247 ----- 3.658 10.956 1.318 RESID 162 (K): -0.007 -0.101 ----- 4.959 6.289 -0.240 RESID 163 (V): -0.045 0.224 ----- -5.959 31.574 -0.087 RESID 164 (F): ----- ----- ----- -8.697 ----- ----- RESID 165 (E): 3.365 ----- ----- ----- ----- 0.118 RESID 166 (L): -12.140 -0.359 ----- 6.285 26.409 -0.559 RESID 167 (V): -6.505 1.131 ----- -3.382 0.513 0.364 RESID 168 (G): 4.583 ----- ----- 13.138 ----- 0.358 RESID 169 (E): 2.446 0.386 ----- 3.224 0.318 -0.608 RESID 170 (P): ----- -0.323 ----- -8.118 7.384 ----- RESID 171 (S): -2.855 -0.498 ----- 2.065 7.016 -0.398 RESID 172 (I): 1.693 -0.441 ----- -3.562 -10.390 -0.369 RESID 173 (Y): 3.658 -1.889 ----- 6.911 29.851 -0.492 RESID 174 (C): ----- 0.454 ----- 4.100 7.821 ----- RESID 175 (T): -5.619 -0.059 ----- -5.226 -27.727 -0.425 RESID 176 (S): 7.114 1.207 ----- -7.852 -20.167 -0.173 RESID 177 (N): 9.133 0.017 ----- -0.748 5.842 1.706 RESID 178 (D): 5.547 -1.117 ----- 0.751 -10.651 0.837 RESID 179 (D): 9.424 -0.622 ----- 4.841 -1.369 -0.548 RESID 180 (Q): ----- 0.664 ----- 5.970 2.930 ----- RESID 181 (V): -5.588 -0.072 ----- -3.649 14.324 -0.482 RESID 182 (G): -7.793 ----- ----- -1.827 ----- -0.565 RESID 183 (I): 4.954 -0.523 ----- -3.823 -0.388 0.960 RESID 184 (W): ----- -1.722 ----- 2.085 -1.501 ----- RESID 185 (S): ----- 0.136 ----- 2.110 -31.562 ----- RESID 186 (G): 8.403 ----- ----- 17.473 ----- 0.331 RESID 187 (P): ----- 0.318 ----- -4.309 9.154 ----- RESID 188 (A): -3.579 0.244 ----- 12.415 51.140 0.051 RESID 189 (P): ----- -0.274 ----- -7.999 3.681 ----- RESID 190 (Q): -15.486 ----- ----- -7.835 ----- -0.905 RESID 191 (C): -1.712 0.356 ----- -6.426 19.308 0.055 DATA CS_STAT_INFO N RMS: 7.284 ppm Count: 58 Average Difference: -1.575 +/- 7.174 ppm DATA CS_STAT_INFO HA RMS: 0.646 ppm Count: 61 Average Difference: -0.006 +/- 0.651 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: 8.047 ppm Count: 74 Average Difference: 0.397 +/- 8.092 ppm DATA CS_STAT_INFO CB RMS: 19.955 ppm Count: 57 Average Difference: -0.276 +/- 20.131 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 59 Average Difference: -0.097 +/- 0.675 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 114 (D): HA 4.280 4.280 4.498 -0.218 RESID 114 (D): CA 52.380 52.380 56.699 -4.319 RESID 114 (D): CB 19.100 19.100 41.557 -22.457 RESID 115 (T): HA 4.133 4.133 4.161 -0.028 RESID 115 (T): CA 57.124 57.124 64.666 -7.542 RESID 116 (E): N 125.215 125.215 115.318 9.897 RESID 116 (E): HA 4.324 4.324 4.277 0.047 RESID 116 (E): CA 52.161 52.161 57.279 -5.118 RESID 116 (E): CB 19.413 19.413 29.376 -9.963 RESID 116 (E): H 8.173 8.173 8.547 -0.374 RESID 117 (T): N 121.346 121.346 111.264 10.082 RESID 117 (T): HA 4.307 4.307 4.087 0.220 RESID 117 (T): CA 55.836 55.836 62.447 -6.611 RESID 117 (T): CB 34.041 34.041 68.272 -34.230 RESID 117 (T): H 8.239 8.239 7.849 0.390 RESID 118 (P): HA 4.714 4.714 4.581 0.133 RESID 118 (P): CA 57.765 57.765 62.558 -4.793 RESID 118 (P): CB 65.416 65.416 32.568 32.848 RESID 119 (I): N 122.073 122.073 120.349 1.724 RESID 119 (I): HA 4.088 4.088 4.210 -0.122 RESID 119 (I): CA 60.668 60.668 60.214 0.454 RESID 119 (I): CB 40.844 40.844 40.526 0.318 RESID 119 (I): H 8.237 8.237 8.198 0.039 RESID 120 (C): N 118.202 118.202 127.119 -8.917 RESID 120 (C): HA 4.191 4.191 4.944 -0.753 RESID 120 (C): CA 55.794 55.794 59.280 -3.486 RESID 120 (C): CB 30.674 30.674 26.594 4.080 RESID 120 (C): H 8.388 8.388 8.653 -0.265 RESID 121 (D): N 122.076 122.076 123.599 -1.523 RESID 121 (D): HA 4.689 4.689 4.962 -0.273 RESID 121 (D): CA 52.346 52.346 52.439 -0.093 RESID 121 (D): CB 38.108 38.108 43.858 -5.750 RESID 121 (D): H 8.567 8.567 8.830 -0.263 RESID 123 (I): HA 4.448 4.448 4.265 0.183 RESID 123 (I): CA 61.859 61.859 59.741 2.118 RESID 123 (I): CB 32.667 32.667 36.698 -4.031 RESID 124 (P): HA 4.657 4.657 4.766 -0.109 RESID 124 (P): CA 53.080 53.080 62.512 -9.432 RESID 125 (C): HA 4.245 4.245 4.561 -0.316 RESID 125 (C): CA 61.934 61.934 59.370 2.564 RESID 125 (C): CB 31.233 31.233 27.595 3.638 RESID 126 (G): N 125.589 125.589 112.081 13.508 RESID 126 (G): CA 64.666 64.666 43.601 21.065 RESID 126 (G): H 8.097 8.097 8.525 -0.428 RESID 127 (L): N 119.407 119.407 121.179 -1.772 RESID 127 (L): HA 3.929 3.929 4.310 -0.381 RESID 127 (L): CA 55.727 55.727 53.727 2.000 RESID 127 (L): CB 36.669 36.669 40.292 -3.623 RESID 127 (L): H 8.847 8.847 8.584 0.263 RESID 128 (P): CA 46.894 46.894 61.367 -14.473 RESID 129 (P): HA 4.951 4.951 4.328 0.623 RESID 129 (P): CA 54.412 54.412 62.790 -8.378 RESID 129 (P): CB 30.569 30.569 31.889 -1.319 RESID 130 (T): N 122.882 122.882 116.801 6.081 RESID 130 (T): HA 4.570 4.570 4.317 0.253 RESID 130 (T): CA 59.239 59.239 63.014 -3.775 RESID 130 (T): CB 34.719 34.719 69.594 -34.875 RESID 130 (T): H 8.832 8.832 8.127 0.705 RESID 131 (I): HA 4.568 4.568 4.219 0.349 RESID 131 (I): H 8.942 8.942 8.219 0.723 RESID 132 (T): N 126.918 126.918 121.256 5.662 RESID 132 (T): HA 4.089 4.089 4.064 0.025 RESID 132 (T): CA 62.464 62.464 64.565 -2.101 RESID 132 (T): CB 31.316 31.316 69.104 -37.788 RESID 132 (T): H 8.677 8.677 8.713 -0.036 RESID 133 (N): N 126.685 126.685 117.670 9.015 RESID 133 (N): HA 4.058 4.058 4.776 -0.718 RESID 133 (N): CA 62.603 62.603 53.410 9.194 RESID 133 (N): CB 38.834 38.834 39.801 -0.967 RESID 133 (N): H 7.789 7.789 8.330 -0.541 RESID 134 (G): N 123.283 123.283 107.726 15.557 RESID 134 (G): CA 55.828 55.828 43.902 11.926 RESID 134 (G): H 9.291 9.291 7.921 1.370 RESID 135 (D): CA 44.886 44.886 55.605 -10.719 RESID 136 (F): N 109.960 109.960 113.173 -3.213 RESID 136 (F): HA 4.864 4.864 4.960 -0.096 RESID 136 (F): CA 60.603 60.603 55.802 4.801 RESID 136 (F): CB 38.328 38.328 41.593 -3.265 RESID 136 (F): H 8.019 8.019 7.289 0.730 RESID 137 (I): N 117.701 117.701 121.727 -4.026 RESID 137 (I): HA 4.524 4.524 4.392 0.132 RESID 137 (I): CA 55.782 55.782 60.219 -4.437 RESID 137 (I): CB 29.930 29.930 41.060 -11.130 RESID 137 (I): H 7.723 7.723 9.017 -1.294 RESID 138 (S): N 120.366 120.366 122.356 -1.990 RESID 138 (S): HA 3.838 3.838 4.767 -0.929 RESID 138 (S): CA 59.292 59.292 56.733 2.559 RESID 138 (S): CB 39.432 39.432 65.853 -26.421 RESID 138 (S): H 8.288 8.288 8.592 -0.304 RESID 139 (T): N 117.482 117.482 115.169 2.313 RESID 139 (T): CA 44.394 44.394 63.626 -19.232 RESID 139 (T): H 8.645 8.645 8.607 0.038 RESID 140 (N): N 117.508 117.508 119.841 -2.333 RESID 140 (N): HA 4.340 4.340 4.871 -0.531 RESID 140 (N): CA 60.556 60.556 52.471 8.085 RESID 140 (N): CB 64.053 64.053 41.212 22.841 RESID 140 (N): H 8.311 8.311 7.787 0.524 RESID 141 (R): N 119.664 119.664 122.882 -3.218 RESID 141 (R): HA 5.788 5.788 4.227 1.561 RESID 141 (R): CA 54.325 54.325 57.221 -2.896 RESID 141 (R): CB 32.721 32.721 30.790 1.931 RESID 141 (R): H 8.085 8.085 8.618 -0.533 RESID 142 (E): N 119.014 119.014 119.487 -0.473 RESID 142 (E): HA 4.797 4.797 4.080 0.717 RESID 142 (E): CA 59.257 59.257 57.064 2.193 RESID 142 (E): CB 40.878 40.878 27.730 13.148 RESID 142 (E): H 9.033 9.033 8.962 0.071 RESID 143 (N): N 117.963 117.963 119.600 -1.637 RESID 143 (N): HA 5.178 5.178 4.414 0.764 RESID 143 (N): CA 53.755 53.755 53.290 0.465 RESID 143 (N): CB 36.757 36.757 39.357 -2.600 RESID 143 (N): H 7.736 7.736 8.435 -0.699 RESID 144 (F): N 118.461 118.461 122.012 -3.551 RESID 144 (F): HA 5.370 5.370 4.418 0.952 RESID 144 (F): CA 56.974 56.974 60.869 -3.895 RESID 144 (F): CB 43.613 43.613 39.253 4.360 RESID 144 (F): H 8.377 8.377 8.540 -0.163 RESID 145 (H): N 113.596 113.596 113.429 0.167 RESID 145 (H): CB 65.989 65.989 31.983 34.006 RESID 145 (H): H 8.953 8.953 7.653 1.300 RESID 146 (Y): N 115.780 115.780 121.251 -5.471 RESID 146 (Y): HA 5.305 5.305 3.791 1.514 RESID 146 (Y): CA 53.135 53.135 60.443 -7.308 RESID 146 (Y): CB 41.928 41.928 38.277 3.651 RESID 146 (Y): H 8.633 8.633 6.752 1.881 RESID 147 (G): N 119.412 119.412 115.667 3.745 RESID 147 (G): CA 62.923 62.923 44.550 18.373 RESID 147 (G): H 8.421 8.421 7.959 0.462 RESID 148 (S): N 124.116 124.116 116.660 7.456 RESID 148 (S): HA 4.031 4.031 4.385 -0.354 RESID 148 (S): CA 57.857 57.857 58.912 -1.055 RESID 148 (S): CB 31.971 31.971 63.988 -32.017 RESID 148 (S): H 8.009 8.009 7.538 0.471 RESID 149 (V): N 114.335 114.335 125.880 -11.545 RESID 149 (V): CA 43.615 43.615 60.358 -16.743 RESID 149 (V): H 8.809 8.809 8.166 0.643 RESID 150 (V): N 119.044 119.044 120.306 -1.262 RESID 150 (V): HA 4.801 4.801 4.758 0.043 RESID 150 (V): CA 56.455 56.455 59.153 -2.698 RESID 150 (V): CB 40.223 40.223 34.738 5.485 RESID 150 (V): H 7.992 7.992 8.996 -1.004 RESID 151 (T): N 119.651 119.651 117.987 1.664 RESID 151 (T): HA 4.788 4.788 5.114 -0.327 RESID 151 (T): CA 53.063 53.063 60.925 -7.862 RESID 151 (T): CB 33.355 33.355 71.365 -38.010 RESID 151 (T): H 9.504 9.504 8.652 0.852 RESID 152 (Y): N 126.372 126.372 126.668 -0.296 RESID 152 (Y): HA 4.642 4.642 4.838 -0.196 RESID 152 (Y): CA 56.466 56.466 57.964 -1.498 RESID 152 (Y): CB 42.925 42.925 40.093 2.832 RESID 152 (Y): H 8.301 8.301 8.989 -0.688 RESID 153 (R): N 130.425 130.425 121.560 8.865 RESID 153 (R): HA 4.244 4.244 4.740 -0.496 RESID 153 (R): CA 60.698 60.698 54.384 6.314 RESID 153 (R): CB 38.044 38.044 34.110 3.934 RESID 153 (R): H 9.554 9.554 8.572 0.982 RESID 154 (C): N 116.505 116.505 120.111 -3.606 RESID 154 (C): CA 42.932 42.932 58.682 -15.750 RESID 154 (C): H 8.374 8.374 8.884 -0.510 RESID 155 (N): N 116.745 116.745 120.869 -4.124 RESID 155 (N): HA 4.559 4.559 4.789 -0.230 RESID 155 (N): CA 57.875 57.875 51.113 6.762 RESID 155 (N): CB 64.014 64.014 38.076 25.938 RESID 155 (N): H 8.568 8.568 8.716 -0.148 RESID 156 (P): HA 4.409 4.409 4.947 -0.538 RESID 156 (P): CA 59.214 59.214 62.363 -3.149 RESID 156 (P): CB 64.008 64.008 32.672 31.336 RESID 157 (G): N 115.269 115.269 109.398 5.871 RESID 157 (G): CA 56.889 56.889 44.727 12.162 RESID 157 (G): H 7.846 7.846 8.453 -0.607 RESID 158 (S): N 121.965 121.965 115.355 6.610 RESID 158 (S): HA 5.110 5.110 4.343 0.767 RESID 158 (S): CA 51.534 51.534 60.073 -8.539 RESID 158 (S): CB 24.477 24.477 63.516 -39.039 RESID 158 (S): H 8.203 8.203 8.245 -0.042 RESID 159 (G): N 117.475 117.475 107.645 9.830 RESID 159 (G): CA 61.271 61.271 45.448 15.823 RESID 159 (G): H 9.325 9.325 7.645 1.680 RESID 160 (G): N 127.470 127.470 109.659 17.811 RESID 160 (G): CA 55.234 55.234 45.112 10.122 RESID 160 (G): H 8.279 8.279 8.556 -0.277 RESID 161 (R): N 126.446 126.446 119.735 6.711 RESID 161 (R): HA 4.833 4.833 4.578 0.255 RESID 161 (R): CA 59.953 59.953 54.757 5.196 RESID 161 (R): CB 42.214 42.214 32.526 9.688 RESID 161 (R): H 9.202 9.202 7.770 1.432 RESID 162 (K): N 118.446 118.446 126.097 -7.651 RESID 162 (K): HA 4.379 4.379 4.178 0.201 RESID 162 (K): CA 61.152 61.152 56.560 4.592 RESID 162 (K): CB 39.464 39.464 31.864 7.600 RESID 162 (K): H 7.933 7.933 8.805 -0.872 RESID 163 (V): N 121.345 121.345 125.499 -4.154 RESID 163 (V): HA 4.480 4.480 3.635 0.845 RESID 163 (V): CA 56.460 56.460 64.436 -7.976 RESID 163 (V): CB 63.736 63.736 31.865 31.871 RESID 163 (V): H 8.292 8.292 8.167 0.125 RESID 164 (F): CA 47.422 47.422 56.530 -9.108 RESID 165 (E): N 126.364 126.364 120.780 5.584 RESID 165 (E): H 8.647 8.647 8.667 -0.020 RESID 166 (L): N 114.568 114.568 122.426 -7.858 RESID 166 (L): HA 4.654 4.654 4.767 -0.113 RESID 166 (L): CA 59.507 59.507 53.355 6.152 RESID 166 (L): CB 71.063 71.063 45.609 25.454 RESID 166 (L): H 7.941 7.941 8.263 -0.322 RESID 167 (V): N 118.927 118.927 123.860 -4.933 RESID 167 (V): HA 5.107 5.107 4.200 0.907 RESID 167 (V): CA 59.619 59.619 62.449 -2.830 RESID 167 (V): CB 33.215 33.215 33.466 -0.251 RESID 167 (V): H 8.115 8.115 8.012 0.103 RESID 168 (G): N 119.014 119.014 117.182 1.832 RESID 168 (G): CA 59.771 59.771 46.145 13.626 RESID 168 (G): H 8.838 8.838 8.756 0.082 RESID 169 (E): N 122.073 122.073 119.463 2.610 RESID 169 (E): HA 5.061 5.061 4.822 0.239 RESID 169 (E): CA 56.454 56.454 52.894 3.560 RESID 169 (E): CB 30.486 30.486 30.532 -0.046 RESID 169 (E): H 7.482 7.482 8.200 -0.718 RESID 170 (P): HA 4.167 4.167 4.491 -0.324 RESID 170 (P): CA 55.799 55.799 64.002 -8.203 RESID 170 (P): CB 39.827 39.827 32.219 7.608 RESID 171 (S): N 112.386 112.386 114.686 -2.300 RESID 171 (S): HA 4.628 4.628 5.439 -0.811 RESID 171 (S): CA 60.236 60.236 58.090 2.146 RESID 171 (S): CB 71.378 71.378 64.810 6.568 RESID 171 (S): H 7.505 7.505 7.742 -0.237 RESID 172 (I): N 122.317 122.317 120.033 2.284 RESID 172 (I): HA 4.349 4.349 4.794 -0.445 RESID 172 (I): CA 55.595 55.595 59.296 -3.701 RESID 172 (I): CB 31.046 31.046 41.314 -10.268 RESID 172 (I): H 8.193 8.193 8.788 -0.595 RESID 173 (Y): N 120.625 120.625 116.869 3.756 RESID 173 (Y): HA 3.650 3.650 5.606 -1.956 RESID 173 (Y): CA 61.902 61.902 55.229 6.673 RESID 173 (Y): CB 70.020 70.020 39.919 30.101 RESID 173 (Y): H 8.095 8.095 8.185 -0.090 RESID 174 (C): HA 4.533 4.533 3.943 0.590 RESID 174 (C): CA 62.548 62.548 59.988 2.560 RESID 174 (C): CB 32.752 32.752 25.033 7.719 RESID 175 (T): N 114.669 114.669 122.168 -7.499 RESID 175 (T): HA 4.223 4.223 4.767 -0.544 RESID 175 (T): CA 58.983 58.983 61.569 -2.586 RESID 175 (T): CB 41.193 41.193 69.363 -28.170 RESID 175 (T): H 7.777 7.777 8.182 -0.405 RESID 176 (S): N 123.284 123.284 121.799 1.485 RESID 176 (S): HA 5.400 5.400 4.305 1.095 RESID 176 (S): CA 53.750 53.750 60.172 -6.423 RESID 176 (S): CB 41.230 41.230 63.347 -22.117 RESID 176 (S): H 8.627 8.627 8.619 0.008 RESID 177 (N): N 126.182 126.182 119.557 6.625 RESID 177 (N): HA 5.188 5.188 4.491 0.697 RESID 177 (N): CA 52.124 52.124 55.440 -3.316 RESID 177 (N): CB 44.956 44.956 37.591 7.365 RESID 177 (N): H 9.319 9.319 8.333 0.986 RESID 178 (D): N 127.283 127.283 120.329 6.954 RESID 178 (D): HA 3.389 3.389 4.515 -1.126 RESID 178 (D): CA 57.272 57.272 56.272 1.000 RESID 178 (D): CB 30.650 30.650 41.209 -10.559 RESID 178 (D): H 8.514 8.514 8.651 -0.137 RESID 179 (D): N 127.152 127.152 117.985 9.167 RESID 179 (D): HA 3.845 3.845 4.670 -0.825 RESID 179 (D): CA 60.860 60.860 53.891 6.969 RESID 179 (D): CB 40.141 40.141 42.485 -2.344 RESID 179 (D): H 8.021 8.021 8.053 -0.032 RESID 180 (Q): HA 4.973 4.973 4.075 0.898 RESID 180 (Q): CA 62.319 62.319 56.270 6.049 RESID 180 (Q): CB 32.671 32.671 28.970 3.701 RESID 181 (V): N 115.047 115.047 119.260 -4.213 RESID 181 (V): HA 4.488 4.488 4.200 0.288 RESID 181 (V): CA 57.844 57.844 61.670 -3.826 RESID 181 (V): CB 48.058 48.058 33.104 14.954 RESID 181 (V): H 7.774 7.774 8.243 -0.469 RESID 182 (G): N 107.067 107.067 115.036 -7.969 RESID 182 (G): CA 43.868 43.868 45.311 -1.443 RESID 182 (G): H 8.198 8.198 8.677 -0.479 RESID 183 (I): N 117.481 117.481 111.822 5.659 RESID 183 (I): HA 4.136 4.136 4.578 -0.442 RESID 183 (I): CA 54.404 54.404 58.259 -3.855 RESID 183 (I): CB 40.810 40.810 41.005 -0.195 RESID 183 (I): H 7.996 7.996 7.256 0.740 RESID 184 (W): HA 3.050 3.050 4.787 -1.737 RESID 184 (W): CA 60.560 60.560 58.146 2.414 RESID 184 (W): CB 28.607 28.607 30.352 -1.746 RESID 185 (S): HA 4.185 4.185 4.058 0.127 RESID 185 (S): CA 62.568 62.568 60.316 2.252 RESID 185 (S): CB 32.022 32.022 63.446 -31.424 RESID 186 (G): N 116.001 116.001 107.499 8.502 RESID 186 (G): CA 61.916 61.916 44.478 17.438 RESID 186 (G): H 7.981 7.981 7.599 0.382 RESID 187 (P): HA 4.606 4.606 4.292 0.314 RESID 187 (P): CA 58.514 58.514 62.868 -4.354 RESID 187 (P): CB 41.515 41.515 32.314 9.201 RESID 188 (A): N 121.347 121.347 125.172 -3.825 RESID 188 (A): HA 4.042 4.042 3.742 0.300 RESID 188 (A): CA 63.212 63.212 51.019 12.193 RESID 188 (A): CB 68.710 68.710 17.796 50.914 RESID 188 (A): H 8.048 8.048 7.921 0.127 RESID 189 (P): HA 4.013 4.013 4.346 -0.333 RESID 189 (P): CA 55.113 55.113 62.663 -7.550 RESID 189 (P): CB 36.089 36.089 32.876 3.213 RESID 190 (Q): N 102.706 102.706 117.110 -14.404 RESID 190 (Q): CA 46.249 46.249 53.853 -7.604 RESID 190 (Q): H 7.051 7.051 8.287 -1.236 RESID 191 (C): N 118.446 118.446 121.630 -3.184 RESID 191 (C): HA 4.849 4.849 4.748 0.101 RESID 191 (C): CA 52.399 52.399 59.079 -6.680 RESID 191 (C): CB 43.613 43.613 24.424 19.189 RESID 191 (C): H 8.738 8.738 8.671 0.067 N HA C CA CB H RESID 115 (T): ----- -0.028 ----- -7.542 ----- ----- RESID 116 (E): 9.897 0.047 ----- -5.118 -9.963 -0.374 RESID 117 (T): 10.082 0.220 ----- -6.611 -34.230 0.390 RESID 118 (P): ----- 0.133 ----- -4.793 32.848 ----- RESID 119 (I): 1.724 -0.122 ----- 0.454 0.318 0.039 RESID 120 (C): -8.917 -0.753 ----- -3.486 4.080 -0.265 RESID 121 (D): -1.523 -0.273 ----- -0.093 -5.750 -0.263 RESID 123 (I): ----- 0.183 ----- 2.118 -4.031 ----- RESID 124 (P): ----- -0.109 ----- -9.432 ----- ----- RESID 125 (C): ----- -0.316 ----- 2.564 3.638 ----- RESID 126 (G): 13.508 ----- ----- 21.065 ----- -0.428 RESID 127 (L): -1.772 -0.381 ----- 2.000 -3.623 0.263 RESID 128 (P): ----- ----- ----- -14.473 ----- ----- RESID 129 (P): ----- 0.623 ----- -8.378 -1.319 ----- RESID 130 (T): 6.081 0.253 ----- -3.775 -34.875 0.705 RESID 131 (I): ----- 0.349 ----- ----- ----- 0.723 RESID 132 (T): 5.662 0.025 ----- -2.101 -37.788 -0.036 RESID 133 (N): 9.015 -0.718 ----- 9.194 -0.967 -0.541 RESID 134 (G): 15.557 ----- ----- 11.926 ----- 1.370 RESID 135 (D): ----- ----- ----- -10.719 ----- ----- RESID 136 (F): -3.213 -0.096 ----- 4.801 -3.265 0.730 RESID 137 (I): -4.026 0.132 ----- -4.437 -11.130 -1.294 RESID 138 (S): -1.990 -0.929 ----- 2.559 -26.421 -0.304 RESID 139 (T): 2.313 ----- ----- -19.232 ----- 0.038 RESID 140 (N): -2.333 -0.531 ----- 8.085 22.841 0.524 RESID 141 (R): -3.218 1.561 ----- -2.896 1.931 -0.533 RESID 142 (E): -0.473 0.717 ----- 2.193 13.148 0.071 RESID 143 (N): -1.637 0.764 ----- 0.465 -2.600 -0.699 RESID 144 (F): -3.551 0.952 ----- -3.895 4.360 -0.163 RESID 145 (H): 0.167 ----- ----- ----- 34.006 1.300 RESID 146 (Y): -5.471 1.514 ----- -7.308 3.651 1.881 RESID 147 (G): 3.745 ----- ----- 18.373 ----- 0.462 RESID 148 (S): 7.456 -0.354 ----- -1.055 -32.017 0.471 RESID 149 (V): -11.545 ----- ----- -16.743 ----- 0.643 RESID 150 (V): -1.262 0.043 ----- -2.698 5.485 -1.004 RESID 151 (T): 1.664 -0.327 ----- -7.862 -38.010 0.852 RESID 152 (Y): -0.296 -0.196 ----- -1.498 2.832 -0.688 RESID 153 (R): 8.865 -0.496 ----- 6.314 3.934 0.982 RESID 154 (C): -3.606 ----- ----- -15.750 ----- -0.510 RESID 155 (N): -4.124 -0.230 ----- 6.762 25.938 -0.148 RESID 156 (P): ----- -0.538 ----- -3.149 31.336 ----- RESID 157 (G): 5.871 ----- ----- 12.162 ----- -0.607 RESID 158 (S): 6.610 0.767 ----- -8.539 -39.039 -0.042 RESID 159 (G): 9.830 ----- ----- 15.823 ----- 1.680 RESID 160 (G): 17.811 ----- ----- 10.122 ----- -0.277 RESID 161 (R): 6.711 0.255 ----- 5.196 9.688 1.432 RESID 162 (K): -7.651 0.201 ----- 4.592 7.600 -0.872 RESID 163 (V): -4.154 0.845 ----- -7.976 31.871 0.125 RESID 164 (F): ----- ----- ----- -9.108 ----- ----- RESID 165 (E): 5.584 ----- ----- ----- ----- -0.020 RESID 166 (L): -7.858 -0.113 ----- 6.152 25.454 -0.322 RESID 167 (V): -4.933 0.907 ----- -2.830 -0.251 0.103 RESID 168 (G): 1.832 ----- ----- 13.626 ----- 0.082 RESID 169 (E): 2.610 0.239 ----- 3.560 -0.046 -0.718 RESID 170 (P): ----- -0.324 ----- -8.203 7.608 ----- RESID 171 (S): -2.300 -0.811 ----- 2.146 6.568 -0.237 RESID 172 (I): 2.284 -0.445 ----- -3.701 -10.268 -0.595 RESID 173 (Y): 3.756 -1.956 ----- 6.673 30.101 -0.090 RESID 174 (C): ----- 0.590 ----- 2.560 7.719 ----- RESID 175 (T): -7.499 -0.544 ----- -2.586 -28.170 -0.405 RESID 176 (S): 1.485 1.095 ----- -6.423 -22.117 0.008 RESID 177 (N): 6.625 0.697 ----- -3.316 7.365 0.986 RESID 178 (D): 6.954 -1.126 ----- 1.000 -10.559 -0.137 RESID 179 (D): 9.167 -0.825 ----- 6.969 -2.344 -0.032 RESID 180 (Q): ----- 0.898 ----- 6.049 3.701 ----- RESID 181 (V): -4.213 0.288 ----- -3.826 14.954 -0.469 RESID 182 (G): -7.969 ----- ----- -1.443 ----- -0.479 RESID 183 (I): 5.659 -0.442 ----- -3.855 -0.195 0.740 RESID 184 (W): ----- -1.737 ----- 2.414 -1.746 ----- RESID 185 (S): ----- 0.127 ----- 2.252 -31.424 ----- RESID 186 (G): 8.502 ----- ----- 17.438 ----- 0.382 RESID 187 (P): ----- 0.314 ----- -4.354 9.201 ----- RESID 188 (A): -3.825 0.300 ----- 12.193 50.914 0.127 RESID 189 (P): ----- -0.333 ----- -7.550 3.213 ----- RESID 190 (Q): -14.404 ----- ----- -7.604 ----- -1.236 RESID 191 (C): -3.184 0.101 ----- -6.680 19.189 0.067 DATA CS_STAT_INFO N RMS: 6.814 ppm Count: 58 Average Difference: -1.208 +/- 6.764 ppm DATA CS_STAT_INFO HA RMS: 0.668 ppm Count: 61 Average Difference: -0.012 +/- 0.673 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: 8.168 ppm Count: 74 Average Difference: 0.345 +/- 8.216 ppm DATA CS_STAT_INFO CB RMS: 19.977 ppm Count: 57 Average Difference: -0.191 +/- 20.153 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 59 Average Difference: -0.057 +/- 0.690 ppm