For BMRB entry 18794: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.383 0.076 RESID 134 (A): CA 52.163 52.163 51.890 0.273 RESID 134 (A): CB 19.708 19.708 19.535 0.173 RESID 134 (A): H 7.972 7.972 8.193 -0.221 RESID 135 (C): N 117.054 117.054 119.443 -2.389 RESID 135 (C): HA 5.102 5.102 4.454 0.648 RESID 135 (C): C 173.377 173.377 175.135 -1.758 RESID 135 (C): CA 57.975 57.975 58.764 -0.790 RESID 135 (C): CB 46.350 46.350 27.014 19.336 RESID 135 (C): H 8.498 8.498 8.478 0.020 RESID 136 (Q): N 119.289 119.289 119.968 -0.679 RESID 136 (Q): HA 4.706 4.706 4.721 -0.015 RESID 136 (Q): C 174.263 174.263 174.208 0.055 RESID 136 (Q): CA 54.585 54.585 54.255 0.330 RESID 136 (Q): CB 32.302 32.302 32.690 -0.388 RESID 136 (Q): H 9.304 9.304 8.535 0.769 RESID 137 (F): N 126.361 126.361 122.068 4.293 RESID 137 (F): HA 5.178 5.178 4.733 0.445 RESID 137 (F): C 175.508 175.508 174.492 1.016 RESID 137 (F): CA 56.522 56.522 56.935 -0.413 RESID 137 (F): CB 40.537 40.537 41.017 -0.480 RESID 137 (F): H 8.930 8.930 8.555 0.375 RESID 138 (S): N 119.986 119.986 121.218 -1.232 RESID 138 (S): HA 4.331 4.331 4.116 0.215 RESID 138 (S): C 170.416 170.416 171.103 -0.687 RESID 138 (S): CA 57.007 57.007 56.214 0.793 RESID 138 (S): CB 65.241 65.241 64.534 0.707 RESID 138 (S): H 8.157 8.157 8.095 0.062 RESID 139 (H): HA 4.902 4.902 4.686 0.216 RESID 139 (H): C 173.392 173.392 173.044 0.348 RESID 139 (H): CA 55.069 55.069 53.979 1.090 RESID 139 (H): CB 31.818 31.818 32.449 -0.631 RESID 139 (H): H 8.013 8.013 7.548 0.465 RESID 140 (V): N 122.103 122.103 121.342 0.761 RESID 140 (V): HA 4.279 4.279 4.331 -0.052 RESID 140 (V): C 173.600 173.600 174.165 -0.565 RESID 140 (V): CA 61.850 61.850 61.715 0.135 RESID 140 (V): CB 34.724 34.724 34.350 0.374 RESID 140 (V): H 8.899 8.899 9.182 -0.283 RESID 141 (N): N 122.599 122.599 123.419 -0.820 RESID 141 (N): HA 5.121 5.121 5.172 -0.051 RESID 141 (N): C 174.540 174.540 173.748 0.792 RESID 141 (N): CA 52.647 52.647 52.222 0.425 RESID 141 (N): CB 41.021 41.021 41.511 -0.490 RESID 141 (N): H 8.622 8.622 8.603 0.019 RESID 142 (S): N 118.090 118.090 117.241 0.849 RESID 142 (S): HA 4.706 4.706 4.804 -0.098 RESID 142 (S): C 174.769 174.769 173.736 1.033 RESID 142 (S): CA 57.491 57.491 57.161 0.330 RESID 142 (S): CB 64.757 64.757 65.576 -0.819 RESID 142 (S): H 8.733 8.733 8.286 0.447 RESID 143 (R): N 122.211 122.211 120.172 2.039 RESID 143 (R): HA 4.265 4.265 4.373 -0.108 RESID 143 (R): C 176.454 176.454 177.111 -0.657 RESID 143 (R): CA 57.975 57.975 57.827 0.148 RESID 143 (R): CB 29.396 29.396 30.313 -0.917 RESID 143 (R): H 8.818 8.818 8.598 0.220 RESID 144 (D): N 116.920 116.920 117.893 -0.973 RESID 144 (D): HA 4.655 4.655 4.604 0.051 RESID 144 (D): C 175.611 175.611 176.537 -0.926 RESID 144 (D): CA 54.585 54.585 54.860 -0.275 RESID 144 (D): CB 41.021 41.021 41.247 -0.226 RESID 144 (D): H 8.449 8.449 8.470 -0.021 RESID 145 (Q): N 119.023 119.023 119.569 -0.546 RESID 145 (Q): HA 4.523 4.523 4.307 0.216 RESID 145 (Q): C 174.263 174.263 174.478 -0.215 RESID 145 (Q): CA 55.069 55.069 56.738 -1.669 RESID 145 (Q): CB 30.365 30.365 27.575 2.790 RESID 145 (Q): H 7.968 7.968 8.273 -0.305 RESID 146 (C): N 120.652 120.652 125.302 -4.650 RESID 146 (C): HA 4.907 4.907 5.310 -0.403 RESID 146 (C): C 174.263 174.263 173.665 0.598 RESID 146 (C): CA 56.038 56.038 57.593 -1.555 RESID 146 (C): CB 41.021 41.021 26.724 14.297 RESID 146 (C): H 8.221 8.221 8.816 -0.595 RESID 147 (N): N 123.095 123.095 126.590 -3.495 RESID 147 (N): HA 5.168 5.168 4.980 0.188 RESID 147 (N): C 174.574 174.574 173.850 0.724 RESID 147 (N): CA 52.647 52.647 52.069 0.578 RESID 147 (N): CB 43.928 43.928 41.942 1.986 RESID 147 (N): H 9.126 9.126 8.461 0.665 RESID 148 (D): N 121.585 121.585 118.768 2.817 RESID 148 (D): HA 5.141 5.141 4.984 0.157 RESID 148 (D): C 174.302 174.302 177.285 -2.983 RESID 148 (D): CA 53.616 53.616 53.841 -0.225 RESID 148 (D): CB 41.990 41.990 42.070 -0.080 RESID 148 (D): H 9.053 9.053 8.338 0.715 RESID 149 (Y): N 118.208 118.208 122.741 -4.533 RESID 149 (Y): HA 4.257 4.257 4.262 -0.005 RESID 149 (Y): C 176.830 176.830 177.829 -0.999 RESID 149 (Y): CA 63.304 63.304 63.793 -0.489 RESID 149 (Y): CB 39.568 39.568 39.049 0.519 RESID 149 (Y): H 9.149 9.149 9.199 -0.050 RESID 150 (Q): N 117.068 117.068 117.654 -0.586 RESID 150 (Q): HA 3.743 3.743 3.980 -0.237 RESID 150 (Q): C 177.504 177.504 178.399 -0.895 RESID 150 (Q): CA 58.944 58.944 59.698 -0.754 RESID 150 (Q): CB 27.458 27.458 28.370 -0.912 RESID 150 (Q): H 8.493 8.493 9.061 -0.568 RESID 151 (H): N 118.964 118.964 118.883 0.081 RESID 151 (H): HA 3.968 3.968 4.070 -0.102 RESID 151 (H): C 178.398 178.398 177.483 0.915 RESID 151 (H): CA 59.913 59.913 58.669 1.244 RESID 151 (H): CB 28.912 28.912 29.737 -0.825 RESID 151 (H): H 8.382 8.382 9.085 -0.703 RESID 152 (W): N 119.208 119.208 120.006 -0.798 RESID 152 (W): HA 4.593 4.593 4.329 0.264 RESID 152 (W): C 177.283 177.283 178.287 -1.004 RESID 152 (W): CA 58.460 58.460 59.924 -1.464 RESID 152 (W): CB 29.880 29.880 29.613 0.267 RESID 152 (W): H 7.639 7.639 8.831 -1.192 RESID 153 (K): N 122.259 122.259 119.287 2.972 RESID 153 (K): HA 2.568 2.568 2.463 0.105 RESID 153 (K): C 179.409 179.409 178.736 0.673 RESID 153 (K): CA 59.428 59.428 59.381 0.047 RESID 153 (K): CB 31.818 31.818 31.819 -0.001 RESID 153 (K): H 8.469 8.469 8.110 0.359 RESID 154 (D): N 120.289 120.289 118.898 1.391 RESID 154 (D): HA 4.184 4.184 4.336 -0.152 RESID 154 (D): C 179.046 179.046 178.155 0.891 RESID 154 (D): CA 57.007 57.007 57.262 -0.255 RESID 154 (D): CB 39.568 39.568 40.548 -0.980 RESID 154 (D): H 8.097 8.097 7.674 0.423 RESID 155 (E): N 123.229 123.229 120.818 2.411 RESID 155 (E): HA 3.825 3.825 3.892 -0.067 RESID 155 (E): C 177.841 177.841 178.599 -0.758 RESID 155 (E): CA 58.944 58.944 59.471 -0.527 RESID 155 (E): CB 29.396 29.396 29.779 -0.383 RESID 155 (E): H 8.264 8.264 8.144 0.120 RESID 156 (A): N 121.555 121.555 120.247 1.308 RESID 156 (A): HA 2.681 2.681 3.179 -0.498 RESID 156 (A): C 178.190 178.190 179.072 -0.882 RESID 156 (A): CA 55.069 55.069 54.551 0.518 RESID 156 (A): CB 17.286 17.286 17.612 -0.326 RESID 156 (A): H 8.086 8.086 8.629 -0.543 RESID 157 (G): N 101.908 101.908 106.470 -4.562 RESID 157 (G): C 176.493 176.493 176.209 0.284 RESID 157 (G): CA 47.319 47.319 46.880 0.439 RESID 157 (G): H 7.258 7.258 7.414 -0.156 RESID 158 (K): N 122.644 122.644 122.471 0.173 RESID 158 (K): HA 3.822 3.822 3.925 -0.103 RESID 158 (K): C 179.681 179.681 178.775 0.906 RESID 158 (K): CA 59.428 59.428 59.598 -0.170 RESID 158 (K): CB 33.271 33.271 32.193 1.078 RESID 158 (K): H 7.926 7.926 7.832 0.094 RESID 159 (Q): N 118.097 118.097 119.276 -1.179 RESID 159 (Q): HA 3.901 3.901 4.040 -0.139 RESID 159 (Q): C 180.679 180.679 178.171 2.508 RESID 159 (Q): CA 58.460 58.460 59.261 -0.801 RESID 159 (Q): CB 27.458 27.458 28.532 -1.074 RESID 159 (Q): H 8.385 8.385 8.490 -0.105 RESID 160 (C): N 116.111 116.111 117.743 -1.632 RESID 160 (C): HA 4.675 4.675 4.355 0.320 RESID 160 (C): C 175.806 175.806 176.821 -1.015 RESID 160 (C): CA 55.069 55.069 61.110 -6.041 RESID 160 (C): CB 33.271 33.271 26.537 6.734 RESID 160 (C): H 8.235 8.235 7.665 0.570 RESID 161 (K): N 117.831 117.831 118.515 -0.684 RESID 161 (K): HA 4.265 4.265 4.131 0.134 RESID 161 (K): C 176.998 176.998 178.806 -1.808 RESID 161 (K): CA 58.944 58.944 58.914 0.030 RESID 161 (K): CB 32.302 32.302 32.567 -0.265 RESID 161 (K): H 7.562 7.562 8.052 -0.490 RESID 162 (T): N 107.472 107.472 111.188 -3.716 RESID 162 (T): HA 4.183 4.183 4.142 0.041 RESID 162 (T): C 175.313 175.313 175.290 0.023 RESID 162 (T): CA 62.819 62.819 64.188 -1.369 RESID 162 (T): CB 70.085 70.085 69.052 1.033 RESID 162 (T): H 7.294 7.294 8.117 -0.823 RESID 163 (K): N 123.118 123.118 121.215 1.903 RESID 163 (K): HA 4.404 4.404 4.334 0.070 RESID 163 (K): C 175.041 175.041 175.424 -0.383 RESID 163 (K): CA 55.553 55.553 56.249 -0.696 RESID 163 (K): CB 33.271 33.271 33.409 -0.138 RESID 163 (K): H 7.514 7.514 7.587 -0.073 RESID 164 (K): N 118.897 118.897 119.037 -0.140 RESID 164 (K): HA 4.980 4.980 4.571 0.409 RESID 164 (K): C 177.296 177.296 175.060 2.236 RESID 164 (K): CA 53.616 53.616 54.712 -1.096 RESID 164 (K): CB 34.724 34.724 34.250 0.474 RESID 164 (K): H 8.163 8.163 8.004 0.159 RESID 165 (S): N 118.127 118.127 114.446 3.681 RESID 165 (S): HA 4.632 4.632 4.361 0.271 RESID 165 (S): C 175.533 175.533 176.065 -0.532 RESID 165 (S): CA 57.007 57.007 57.905 -0.898 RESID 165 (S): CB 65.241 65.241 64.467 0.774 RESID 165 (S): H 9.057 9.057 8.378 0.679 RESID 166 (K): N 116.351 116.351 121.877 -5.526 RESID 166 (K): HA 4.155 4.155 4.160 -0.005 RESID 166 (K): C 173.900 173.900 177.442 -3.542 RESID 166 (K): CA 58.460 58.460 58.164 0.296 RESID 166 (K): CB 31.818 31.818 32.032 -0.214 RESID 166 (K): H 7.997 7.997 8.617 -0.620 RESID 167 (G): C 173.041 173.041 173.773 -0.732 RESID 167 (G): CA 45.381 45.381 44.108 1.273 RESID 168 (N): N 117.305 117.305 116.377 0.928 RESID 168 (N): HA 4.427 4.427 4.230 0.197 RESID 168 (N): C 173.967 173.967 175.014 -1.047 RESID 168 (N): CA 54.100 54.100 53.819 0.280 RESID 168 (N): CB 37.631 37.631 37.412 0.219 RESID 168 (N): H 8.411 8.411 7.805 0.606 RESID 169 (K): N 118.275 118.275 118.014 0.261 RESID 169 (K): HA 4.544 4.544 4.292 0.252 RESID 169 (K): C 175.844 175.844 175.028 0.816 RESID 169 (K): CA 55.069 55.069 55.721 -0.652 RESID 169 (K): CB 33.756 33.756 34.010 -0.254 RESID 169 (K): H 7.526 7.526 7.741 -0.215 RESID 170 (D): N 122.866 122.866 117.802 5.064 RESID 170 (D): HA 4.662 4.662 4.915 -0.253 RESID 170 (D): C 175.922 175.922 174.879 1.043 RESID 170 (D): CA 55.069 55.069 53.259 1.810 RESID 170 (D): CB 41.506 41.506 43.819 -2.313 RESID 170 (D): H 8.422 8.422 8.387 0.035 RESID 171 (M): N 120.149 120.149 119.392 0.757 RESID 171 (M): HA 4.617 4.617 5.110 -0.493 RESID 171 (M): C 174.393 174.393 174.917 -0.524 RESID 171 (M): CA 56.038 56.038 54.778 1.260 RESID 171 (M): CB 34.240 34.240 36.796 -2.556 RESID 171 (M): H 8.094 8.094 8.683 -0.589 RESID 172 (I): N 114.025 114.025 118.055 -4.030 RESID 172 (I): HA 4.588 4.588 4.544 0.044 RESID 172 (I): C 175.702 175.702 174.453 1.249 RESID 172 (I): CA 58.944 58.944 60.101 -1.157 RESID 172 (I): CB 41.990 41.990 39.267 2.723 RESID 172 (I): H 8.607 8.607 8.973 -0.366 RESID 173 (V): N 123.258 123.258 120.294 2.964 RESID 173 (V): HA 4.595 4.595 4.693 -0.098 RESID 173 (V): C 175.780 175.780 175.865 -0.085 RESID 173 (V): CA 62.335 62.335 61.629 0.706 RESID 173 (V): CB 32.302 32.302 32.760 -0.458 RESID 173 (V): H 8.470 8.470 8.143 0.327 RESID 174 (R): N 130.996 130.996 129.636 1.360 RESID 174 (R): HA 4.480 4.480 4.306 0.174 RESID 174 (R): C 175.870 175.870 176.166 -0.296 RESID 174 (R): CA 56.522 56.522 57.847 -1.325 RESID 174 (R): CB 31.818 31.818 31.011 0.807 RESID 174 (R): H 9.371 9.371 8.692 0.679 RESID 175 (S): N 110.900 110.900 112.045 -1.145 RESID 175 (S): HA 4.699 4.699 4.809 -0.110 RESID 175 (S): C 171.725 171.725 172.761 -1.036 RESID 175 (S): CA 57.491 57.491 57.155 0.336 RESID 175 (S): CB 64.757 64.757 65.169 -0.412 RESID 175 (S): H 7.742 7.742 7.770 -0.028 RESID 176 (F): N 117.024 117.024 122.158 -5.134 RESID 176 (F): HA 5.540 5.540 5.191 0.349 RESID 176 (F): C 172.941 172.941 173.395 -0.454 RESID 176 (F): CA 57.491 57.491 58.274 -0.783 RESID 176 (F): CB 41.990 41.990 41.948 0.042 RESID 176 (F): H 8.234 8.234 8.518 -0.284 RESID 177 (A): N 124.428 124.428 127.221 -2.793 RESID 177 (A): HA 4.546 4.546 4.040 0.506 RESID 177 (A): C 176.337 176.337 173.949 2.388 RESID 177 (A): CA 51.678 51.678 51.245 0.433 RESID 177 (A): CB 22.130 22.130 22.092 0.038 RESID 177 (A): H 9.206 9.206 8.296 0.910 RESID 178 (V): N 114.195 114.195 118.488 -4.293 RESID 178 (V): HA 4.452 4.452 3.523 0.929 RESID 178 (V): C 175.844 175.844 174.428 1.416 RESID 178 (V): CA 61.366 61.366 62.846 -1.480 RESID 178 (V): CB 33.271 33.271 31.550 1.721 RESID 178 (V): H 7.958 7.958 7.917 0.041 RESID 179 (L): N 119.734 119.734 123.334 -3.600 RESID 179 (L): HA 4.532 4.532 4.496 0.036 RESID 179 (L): C 175.598 175.598 177.714 -2.116 RESID 179 (L): CA 53.131 53.131 54.056 -0.925 RESID 179 (L): CB 41.506 41.506 42.636 -1.130 RESID 179 (L): H 7.404 7.404 8.469 -1.065 RESID 180 (E): N 116.935 116.935 119.328 -2.393 RESID 180 (E): HA 4.277 4.277 4.592 -0.315 RESID 180 (E): C 173.913 173.913 174.746 -0.833 RESID 180 (E): CA 56.522 56.522 54.237 2.285 RESID 180 (E): CB 28.427 28.427 29.904 -1.476 RESID 180 (E): H 7.962 7.962 8.314 -0.352 RESID 181 (P): HA 4.970 4.970 4.495 0.475 RESID 181 (P): C 177.452 177.452 175.537 1.915 RESID 181 (P): CA 62.819 62.819 62.784 0.035 RESID 181 (P): CB 32.302 32.302 32.670 -0.368 RESID 182 (C): N 117.875 117.875 120.398 -2.523 RESID 182 (C): HA 4.819 4.819 4.781 0.038 RESID 182 (C): C 172.799 172.799 174.924 -2.125 RESID 182 (C): CA 54.585 54.585 56.634 -2.049 RESID 182 (C): CB 46.350 46.350 30.232 16.119 RESID 182 (C): H 8.637 8.637 8.093 0.544 RESID 183 (A): N 124.162 124.162 123.373 0.789 RESID 183 (A): HA 4.247 4.247 4.089 0.158 RESID 183 (A): C 176.078 176.078 178.428 -2.350 RESID 183 (A): CA 51.194 51.194 52.811 -1.617 RESID 183 (A): CB 20.192 20.192 19.129 1.063 RESID 183 (A): H 8.168 8.168 8.724 -0.556 RESID 184 (L): N 120.704 120.704 119.379 1.325 RESID 184 (L): HA 4.139 4.139 3.994 0.145 RESID 184 (L): C 176.933 176.933 176.858 0.075 RESID 184 (L): CA 57.491 57.491 57.666 -0.175 RESID 184 (L): CB 41.021 41.021 41.509 -0.488 RESID 184 (L): H 8.320 8.320 8.508 -0.188 RESID 185 (D): N 119.978 119.978 116.135 3.843 RESID 185 (D): HA 4.398 4.398 4.596 -0.198 RESID 185 (D): C 174.378 174.378 174.631 -0.253 RESID 185 (D): CA 55.553 55.553 53.184 2.369 RESID 185 (D): CB 40.053 40.053 39.573 0.480 RESID 185 (D): H 8.586 8.586 8.335 0.251 RESID 186 (M): N 115.143 115.143 117.459 -2.316 RESID 186 (M): HA 4.820 4.820 4.854 -0.034 RESID 186 (M): C 175.365 175.365 173.291 2.074 RESID 186 (M): CA 55.069 55.069 55.402 -0.333 RESID 186 (M): CB 38.599 38.599 38.362 0.237 RESID 186 (M): H 7.085 7.085 7.846 -0.761 RESID 187 (F): N 119.534 119.534 118.042 1.492 RESID 187 (F): HA 5.538 5.538 5.406 0.132 RESID 187 (F): C 177.828 177.828 177.219 0.609 RESID 187 (F): CA 57.975 57.975 57.143 0.832 RESID 187 (F): CB 43.928 43.928 42.887 1.041 RESID 187 (F): H 9.664 9.664 9.387 0.277 RESID 188 (T): N 113.981 113.981 118.085 -4.104 RESID 188 (T): HA 4.955 4.955 4.575 0.380 RESID 188 (T): C 173.317 173.317 174.654 -1.337 RESID 188 (T): CA 63.304 63.304 64.235 -0.931 RESID 188 (T): CB 70.085 70.085 69.654 0.431 RESID 188 (T): H 8.923 8.923 8.641 0.282 RESID 189 (G): N 105.991 105.991 106.791 -0.800 RESID 189 (G): C 170.234 170.234 170.735 -0.501 RESID 189 (G): CA 44.897 44.897 45.165 -0.268 RESID 189 (G): H 6.724 6.724 7.419 -0.695 RESID 190 (V): N 116.180 116.180 118.395 -2.215 RESID 190 (V): HA 4.874 4.874 4.300 0.574 RESID 190 (V): C 182.818 182.818 172.829 9.989 RESID 190 (V): CA 58.944 58.944 59.238 -0.294 RESID 190 (V): CB 35.209 35.209 34.945 0.264 RESID 190 (V): H 8.336 8.336 8.690 -0.354 RESID 191 (E): N 125.398 125.398 125.344 0.054 RESID 191 (E): HA 5.134 5.134 4.811 0.323 RESID 191 (E): C 174.923 174.923 174.960 -0.037 RESID 191 (E): CA 53.616 53.616 54.848 -1.232 RESID 191 (E): CB 32.787 32.787 32.216 0.571 RESID 191 (E): H 9.137 9.137 8.442 0.695 RESID 192 (F): N 116.876 116.876 117.440 -0.564 RESID 192 (F): HA 5.462 5.462 5.381 0.081 RESID 192 (F): C 172.188 172.188 173.448 -1.260 RESID 192 (F): CA 56.038 56.038 56.133 -0.095 RESID 192 (F): CB 41.506 41.506 41.892 -0.386 RESID 192 (F): H 8.258 8.258 8.444 -0.186 RESID 193 (V): N 118.786 118.786 120.034 -1.248 RESID 193 (V): HA 4.759 4.759 4.486 0.273 RESID 193 (V): C 175.819 175.819 175.390 0.429 RESID 193 (V): CA 61.366 61.366 61.061 0.305 RESID 193 (V): CB 34.240 34.240 34.016 0.224 RESID 193 (V): H 8.480 8.480 8.191 0.289 RESID 194 (C): N 125.243 125.243 123.994 1.249 RESID 194 (C): HA 5.879 5.879 5.343 0.536 RESID 194 (C): C 174.790 174.790 174.503 0.287 RESID 194 (C): CA 51.194 51.194 58.195 -7.001 RESID 194 (C): CB 38.599 38.599 30.302 8.297 RESID 194 (C): H 9.176 9.176 9.183 -0.007 RESID 195 (C): N 121.659 121.659 120.654 1.005 RESID 195 (C): HA 5.375 5.375 4.875 0.500 RESID 195 (C): C 171.582 171.582 172.651 -1.069 RESID 195 (C): CA 53.131 53.131 57.959 -4.829 RESID 195 (C): CB 45.381 45.381 30.865 14.516 RESID 195 (C): H 9.619 9.619 8.869 0.750 RESID 196 (P): HA 4.734 4.734 4.698 0.036 RESID 196 (P): C 175.373 175.373 176.188 -0.815 RESID 196 (P): CA 63.304 63.304 63.162 0.142 RESID 196 (P): CB 32.302 32.302 31.764 0.538 N HA C CA CB H RESID 135 (C): -2.389 0.648 -1.758 -0.790 19.336 0.020 RESID 136 (Q): -0.679 -0.015 0.055 0.330 -0.388 0.769 RESID 137 (F): 4.293 0.445 1.016 -0.413 -0.480 0.375 RESID 138 (S): -1.232 0.215 -0.687 0.793 0.707 0.062 RESID 139 (H): ----- 0.216 0.348 1.090 -0.631 0.465 RESID 140 (V): 0.761 -0.052 -0.565 0.135 0.374 -0.283 RESID 141 (N): -0.820 -0.051 0.792 0.425 -0.490 0.019 RESID 142 (S): 0.849 -0.098 1.033 0.330 -0.819 0.447 RESID 143 (R): 2.039 -0.108 -0.657 0.148 -0.917 0.220 RESID 144 (D): -0.973 0.051 -0.926 -0.275 -0.226 -0.021 RESID 145 (Q): -0.546 0.216 -0.215 -1.669 2.790 -0.305 RESID 146 (C): -4.650 -0.403 0.598 -1.555 14.297 -0.595 RESID 147 (N): -3.495 0.188 0.724 0.578 1.986 0.665 RESID 148 (D): 2.817 0.157 -2.983 -0.225 -0.080 0.715 RESID 149 (Y): -4.533 -0.005 -0.999 -0.489 0.519 -0.050 RESID 150 (Q): -0.586 -0.237 -0.895 -0.754 -0.912 -0.568 RESID 151 (H): 0.081 -0.102 0.915 1.244 -0.825 -0.703 RESID 152 (W): -0.798 0.264 -1.004 -1.464 0.267 -1.192 RESID 153 (K): 2.972 0.105 0.673 0.047 -0.001 0.359 RESID 154 (D): 1.391 -0.152 0.891 -0.255 -0.980 0.423 RESID 155 (E): 2.411 -0.067 -0.758 -0.527 -0.383 0.120 RESID 156 (A): 1.308 -0.498 -0.882 0.518 -0.326 -0.543 RESID 157 (G): -4.562 ----- 0.284 0.439 ----- -0.156 RESID 158 (K): 0.173 -0.103 0.906 -0.170 1.078 0.094 RESID 159 (Q): -1.179 -0.139 2.508 -0.801 -1.074 -0.105 RESID 160 (C): -1.632 0.320 -1.015 -6.041 6.734 0.570 RESID 161 (K): -0.684 0.134 -1.808 0.030 -0.265 -0.490 RESID 162 (T): -3.716 0.041 0.023 -1.369 1.033 -0.823 RESID 163 (K): 1.903 0.070 -0.383 -0.696 -0.138 -0.073 RESID 164 (K): -0.140 0.409 2.236 -1.096 0.474 0.159 RESID 165 (S): 3.681 0.271 -0.532 -0.898 0.774 0.679 RESID 166 (K): -5.526 -0.005 -3.542 0.296 -0.214 -0.620 RESID 167 (G): ----- ----- -0.732 1.273 ----- ----- RESID 168 (N): 0.928 0.197 -1.047 0.280 0.219 0.606 RESID 169 (K): 0.261 0.252 0.816 -0.652 -0.254 -0.215 RESID 170 (D): 5.064 -0.253 1.043 1.810 -2.313 0.035 RESID 171 (M): 0.757 -0.493 -0.524 1.260 -2.556 -0.589 RESID 172 (I): -4.030 0.044 1.249 -1.157 2.723 -0.366 RESID 173 (V): 2.964 -0.098 -0.085 0.706 -0.458 0.327 RESID 174 (R): 1.360 0.174 -0.296 -1.325 0.807 0.679 RESID 175 (S): -1.145 -0.110 -1.036 0.336 -0.412 -0.028 RESID 176 (F): -5.134 0.349 -0.454 -0.783 0.042 -0.284 RESID 177 (A): -2.793 0.506 2.388 0.433 0.038 0.910 RESID 178 (V): -4.293 0.929 1.416 -1.480 1.721 0.041 RESID 179 (L): -3.600 0.036 -2.116 -0.925 -1.130 -1.065 RESID 180 (E): -2.393 -0.315 -0.833 2.285 -1.476 -0.352 RESID 181 (P): ----- 0.475 1.915 0.035 -0.368 ----- RESID 182 (C): -2.523 0.038 -2.125 -2.049 16.119 0.544 RESID 183 (A): 0.789 0.158 -2.350 -1.617 1.063 -0.556 RESID 184 (L): 1.325 0.145 0.075 -0.175 -0.488 -0.188 RESID 185 (D): 3.843 -0.198 -0.253 2.369 0.480 0.251 RESID 186 (M): -2.316 -0.034 2.074 -0.333 0.237 -0.761 RESID 187 (F): 1.492 0.132 0.609 0.832 1.041 0.277 RESID 188 (T): -4.104 0.380 -1.337 -0.931 0.431 0.282 RESID 189 (G): -0.800 ----- -0.501 -0.268 ----- -0.695 RESID 190 (V): -2.215 0.574 9.989 -0.294 0.264 -0.354 RESID 191 (E): 0.054 0.323 -0.037 -1.232 0.571 0.695 RESID 192 (F): -0.564 0.081 -1.260 -0.095 -0.386 -0.186 RESID 193 (V): -1.248 0.273 0.429 0.305 0.224 0.289 RESID 194 (C): 1.249 0.536 0.287 -7.001 8.297 -0.007 RESID 195 (C): 1.005 0.500 -1.069 -4.829 14.516 0.750 RESID 196 (P): ----- 0.036 -0.815 0.142 0.538 ----- DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 58 Average Difference: 0.509 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 66 Average Difference: -0.053 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.782 ppm Count: 62 Average Difference: 0.019 +/- 1.797 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 63 Average Difference: 0.411 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 4.502 ppm Count: 60 Average Difference: -1.348 +/- 4.332 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 60 Average Difference: 0.009 +/- 0.497 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.427 0.033 RESID 134 (A): CA 52.163 52.163 51.925 0.238 RESID 134 (A): CB 19.708 19.708 19.522 0.186 RESID 134 (A): H 7.972 7.972 8.073 -0.101 RESID 135 (C): N 117.054 117.054 119.772 -2.718 RESID 135 (C): HA 5.102 5.102 4.449 0.653 RESID 135 (C): C 173.377 173.377 174.823 -1.446 RESID 135 (C): CA 57.975 57.975 59.567 -1.592 RESID 135 (C): CB 46.350 46.350 27.255 19.095 RESID 135 (C): H 8.498 8.498 8.488 0.010 RESID 136 (Q): N 119.289 119.289 119.769 -0.480 RESID 136 (Q): HA 4.706 4.706 4.742 -0.036 RESID 136 (Q): C 174.263 174.263 174.155 0.108 RESID 136 (Q): CA 54.585 54.585 54.459 0.126 RESID 136 (Q): CB 32.302 32.302 32.434 -0.132 RESID 136 (Q): H 9.304 9.304 8.619 0.685 RESID 137 (F): N 126.361 126.361 122.434 3.927 RESID 137 (F): HA 5.178 5.178 4.731 0.447 RESID 137 (F): C 175.508 175.508 174.253 1.255 RESID 137 (F): CA 56.522 56.522 56.751 -0.229 RESID 137 (F): CB 40.537 40.537 41.267 -0.730 RESID 137 (F): H 8.930 8.930 8.514 0.416 RESID 138 (S): N 119.986 119.986 120.292 -0.306 RESID 138 (S): HA 4.331 4.331 3.997 0.334 RESID 138 (S): C 170.416 170.416 171.022 -0.606 RESID 138 (S): CA 57.007 57.007 56.950 0.057 RESID 138 (S): CB 65.241 65.241 64.588 0.653 RESID 138 (S): H 8.157 8.157 8.155 0.002 RESID 139 (H): HA 4.902 4.902 4.840 0.062 RESID 139 (H): C 173.392 173.392 173.360 0.032 RESID 139 (H): CA 55.069 55.069 54.045 1.024 RESID 139 (H): CB 31.818 31.818 32.925 -1.107 RESID 139 (H): H 8.013 8.013 7.434 0.579 RESID 140 (V): N 122.103 122.103 121.372 0.731 RESID 140 (V): HA 4.279 4.279 4.340 -0.061 RESID 140 (V): C 173.600 173.600 174.168 -0.568 RESID 140 (V): CA 61.850 61.850 61.716 0.134 RESID 140 (V): CB 34.724 34.724 34.326 0.398 RESID 140 (V): H 8.899 8.899 9.194 -0.295 RESID 141 (N): N 122.599 122.599 124.185 -1.586 RESID 141 (N): HA 5.121 5.121 5.228 -0.107 RESID 141 (N): C 174.540 174.540 173.702 0.838 RESID 141 (N): CA 52.647 52.647 52.235 0.412 RESID 141 (N): CB 41.021 41.021 41.429 -0.409 RESID 141 (N): H 8.622 8.622 8.636 -0.014 RESID 142 (S): N 118.090 118.090 116.905 1.185 RESID 142 (S): HA 4.706 4.706 4.803 -0.097 RESID 142 (S): C 174.769 174.769 173.827 0.942 RESID 142 (S): CA 57.491 57.491 56.860 0.631 RESID 142 (S): CB 64.757 64.757 65.322 -0.565 RESID 142 (S): H 8.733 8.733 8.447 0.286 RESID 143 (R): N 122.211 122.211 119.468 2.743 RESID 143 (R): HA 4.265 4.265 4.358 -0.093 RESID 143 (R): C 176.454 176.454 177.239 -0.785 RESID 143 (R): CA 57.975 57.975 57.520 0.455 RESID 143 (R): CB 29.396 29.396 30.309 -0.913 RESID 143 (R): H 8.818 8.818 8.533 0.285 RESID 144 (D): N 116.920 116.920 118.692 -1.772 RESID 144 (D): HA 4.655 4.655 4.634 0.021 RESID 144 (D): C 175.611 175.611 176.472 -0.861 RESID 144 (D): CA 54.585 54.585 54.511 0.074 RESID 144 (D): CB 41.021 41.021 41.174 -0.153 RESID 144 (D): H 8.449 8.449 8.474 -0.025 RESID 145 (Q): N 119.023 119.023 119.701 -0.678 RESID 145 (Q): HA 4.523 4.523 4.305 0.218 RESID 145 (Q): C 174.263 174.263 174.503 -0.240 RESID 145 (Q): CA 55.069 55.069 56.733 -1.664 RESID 145 (Q): CB 30.365 30.365 27.576 2.789 RESID 145 (Q): H 7.968 7.968 8.304 -0.336 RESID 146 (C): N 120.652 120.652 125.316 -4.664 RESID 146 (C): HA 4.907 4.907 5.308 -0.401 RESID 146 (C): C 174.263 174.263 173.664 0.599 RESID 146 (C): CA 56.038 56.038 57.597 -1.559 RESID 146 (C): CB 41.021 41.021 26.718 14.303 RESID 146 (C): H 8.221 8.221 8.825 -0.604 RESID 147 (N): N 123.095 123.095 126.591 -3.496 RESID 147 (N): HA 5.168 5.168 4.981 0.187 RESID 147 (N): C 174.574 174.574 173.856 0.718 RESID 147 (N): CA 52.647 52.647 52.079 0.568 RESID 147 (N): CB 43.928 43.928 41.944 1.984 RESID 147 (N): H 9.126 9.126 8.465 0.661 RESID 148 (D): N 121.585 121.585 118.784 2.801 RESID 148 (D): HA 5.141 5.141 4.987 0.154 RESID 148 (D): C 174.302 174.302 177.289 -2.987 RESID 148 (D): CA 53.616 53.616 53.844 -0.228 RESID 148 (D): CB 41.990 41.990 42.062 -0.072 RESID 148 (D): H 9.053 9.053 8.334 0.719 RESID 149 (Y): N 118.208 118.208 122.735 -4.527 RESID 149 (Y): HA 4.257 4.257 4.260 -0.003 RESID 149 (Y): C 176.830 176.830 177.831 -1.001 RESID 149 (Y): CA 63.304 63.304 63.799 -0.495 RESID 149 (Y): CB 39.568 39.568 39.046 0.522 RESID 149 (Y): H 9.149 9.149 9.206 -0.057 RESID 150 (Q): N 117.068 117.068 117.159 -0.091 RESID 150 (Q): HA 3.743 3.743 3.988 -0.245 RESID 150 (Q): C 177.504 177.504 178.156 -0.652 RESID 150 (Q): CA 58.944 58.944 59.523 -0.579 RESID 150 (Q): CB 27.458 27.458 28.365 -0.907 RESID 150 (Q): H 8.493 8.493 8.995 -0.502 RESID 151 (H): N 118.964 118.964 119.599 -0.635 RESID 151 (H): HA 3.968 3.968 4.142 -0.174 RESID 151 (H): C 178.398 178.398 177.642 0.756 RESID 151 (H): CA 59.913 59.913 58.819 1.094 RESID 151 (H): CB 28.912 28.912 29.796 -0.884 RESID 151 (H): H 8.382 8.382 9.097 -0.715 RESID 152 (W): N 119.208 119.208 120.001 -0.793 RESID 152 (W): HA 4.593 4.593 4.327 0.266 RESID 152 (W): C 177.283 177.283 178.292 -1.009 RESID 152 (W): CA 58.460 58.460 59.924 -1.464 RESID 152 (W): CB 29.880 29.880 29.612 0.268 RESID 152 (W): H 7.639 7.639 8.830 -1.191 RESID 153 (K): N 122.259 122.259 119.344 2.915 RESID 153 (K): HA 2.568 2.568 2.456 0.112 RESID 153 (K): C 179.409 179.409 178.802 0.607 RESID 153 (K): CA 59.428 59.428 59.372 0.056 RESID 153 (K): CB 31.818 31.818 31.775 0.043 RESID 153 (K): H 8.469 8.469 8.127 0.342 RESID 154 (D): N 120.289 120.289 118.767 1.522 RESID 154 (D): HA 4.184 4.184 4.355 -0.171 RESID 154 (D): C 179.046 179.046 178.179 0.867 RESID 154 (D): CA 57.007 57.007 57.028 -0.021 RESID 154 (D): CB 39.568 39.568 40.521 -0.953 RESID 154 (D): H 8.097 8.097 7.656 0.441 RESID 155 (E): N 123.229 123.229 120.966 2.263 RESID 155 (E): HA 3.825 3.825 3.907 -0.082 RESID 155 (E): C 177.841 177.841 178.618 -0.777 RESID 155 (E): CA 58.944 58.944 59.499 -0.555 RESID 155 (E): CB 29.396 29.396 29.747 -0.351 RESID 155 (E): H 8.264 8.264 8.175 0.089 RESID 156 (A): N 121.555 121.555 120.231 1.324 RESID 156 (A): HA 2.681 2.681 3.174 -0.493 RESID 156 (A): C 178.190 178.190 179.075 -0.885 RESID 156 (A): CA 55.069 55.069 54.543 0.526 RESID 156 (A): CB 17.286 17.286 17.616 -0.330 RESID 156 (A): H 8.086 8.086 8.633 -0.546 RESID 157 (G): N 101.908 101.908 106.452 -4.544 RESID 157 (G): C 176.493 176.493 176.208 0.285 RESID 157 (G): CA 47.319 47.319 46.869 0.450 RESID 157 (G): H 7.258 7.258 7.413 -0.155 RESID 158 (K): N 122.644 122.644 122.459 0.185 RESID 158 (K): HA 3.822 3.822 3.932 -0.110 RESID 158 (K): C 179.681 179.681 178.783 0.898 RESID 158 (K): CA 59.428 59.428 59.582 -0.154 RESID 158 (K): CB 33.271 33.271 32.197 1.074 RESID 158 (K): H 7.926 7.926 7.837 0.089 RESID 159 (Q): N 118.097 118.097 119.294 -1.197 RESID 159 (Q): HA 3.901 3.901 4.044 -0.143 RESID 159 (Q): C 180.679 180.679 178.162 2.517 RESID 159 (Q): CA 58.460 58.460 59.260 -0.800 RESID 159 (Q): CB 27.458 27.458 28.542 -1.084 RESID 159 (Q): H 8.385 8.385 8.500 -0.115 RESID 160 (C): N 116.111 116.111 117.832 -1.721 RESID 160 (C): HA 4.675 4.675 4.353 0.322 RESID 160 (C): C 175.806 175.806 176.843 -1.037 RESID 160 (C): CA 55.069 55.069 61.139 -6.069 RESID 160 (C): CB 33.271 33.271 26.529 6.742 RESID 160 (C): H 8.235 8.235 7.661 0.574 RESID 161 (K): N 117.831 117.831 118.538 -0.707 RESID 161 (K): HA 4.265 4.265 4.130 0.135 RESID 161 (K): C 176.998 176.998 178.823 -1.825 RESID 161 (K): CA 58.944 58.944 58.921 0.023 RESID 161 (K): CB 32.302 32.302 32.556 -0.254 RESID 161 (K): H 7.562 7.562 8.053 -0.491 RESID 162 (T): N 107.472 107.472 111.430 -3.958 RESID 162 (T): HA 4.183 4.183 4.107 0.076 RESID 162 (T): C 175.313 175.313 175.035 0.278 RESID 162 (T): CA 62.819 62.819 63.952 -1.133 RESID 162 (T): CB 70.085 70.085 69.100 0.985 RESID 162 (T): H 7.294 7.294 8.095 -0.801 RESID 163 (K): N 123.118 123.118 121.187 1.931 RESID 163 (K): HA 4.404 4.404 4.334 0.070 RESID 163 (K): C 175.041 175.041 175.396 -0.355 RESID 163 (K): CA 55.553 55.553 56.237 -0.684 RESID 163 (K): CB 33.271 33.271 33.436 -0.165 RESID 163 (K): H 7.514 7.514 7.574 -0.060 RESID 164 (K): N 118.897 118.897 119.316 -0.419 RESID 164 (K): HA 4.980 4.980 4.599 0.381 RESID 164 (K): C 177.296 177.296 175.095 2.201 RESID 164 (K): CA 53.616 53.616 54.591 -0.975 RESID 164 (K): CB 34.724 34.724 34.260 0.464 RESID 164 (K): H 8.163 8.163 8.030 0.133 RESID 165 (S): N 118.127 118.127 114.762 3.365 RESID 165 (S): HA 4.632 4.632 4.495 0.137 RESID 165 (S): C 175.533 175.533 175.776 -0.243 RESID 165 (S): CA 57.007 57.007 57.775 -0.768 RESID 165 (S): CB 65.241 65.241 64.018 1.223 RESID 165 (S): H 9.057 9.057 8.382 0.675 RESID 166 (K): N 116.351 116.351 123.464 -7.113 RESID 166 (K): HA 4.155 4.155 4.081 0.074 RESID 166 (K): C 173.900 173.900 177.770 -3.870 RESID 166 (K): CA 58.460 58.460 58.683 -0.223 RESID 166 (K): CB 31.818 31.818 32.338 -0.520 RESID 166 (K): H 7.997 7.997 8.843 -0.846 RESID 167 (G): C 173.041 173.041 173.658 -0.617 RESID 167 (G): CA 45.381 45.381 44.143 1.238 RESID 168 (N): N 117.305 117.305 115.846 1.459 RESID 168 (N): HA 4.427 4.427 4.239 0.188 RESID 168 (N): C 173.967 173.967 174.727 -0.760 RESID 168 (N): CA 54.100 54.100 53.613 0.487 RESID 168 (N): CB 37.631 37.631 37.105 0.526 RESID 168 (N): H 8.411 8.411 7.981 0.430 RESID 169 (K): N 118.275 118.275 117.993 0.282 RESID 169 (K): HA 4.544 4.544 4.359 0.185 RESID 169 (K): C 175.844 175.844 175.125 0.719 RESID 169 (K): CA 55.069 55.069 55.703 -0.634 RESID 169 (K): CB 33.756 33.756 34.409 -0.653 RESID 169 (K): H 7.526 7.526 7.553 -0.027 RESID 170 (D): N 122.866 122.866 117.978 4.888 RESID 170 (D): HA 4.662 4.662 4.933 -0.271 RESID 170 (D): C 175.922 175.922 174.992 0.930 RESID 170 (D): CA 55.069 55.069 53.140 1.929 RESID 170 (D): CB 41.506 41.506 43.566 -2.060 RESID 170 (D): H 8.422 8.422 8.440 -0.018 RESID 171 (M): N 120.149 120.149 119.181 0.968 RESID 171 (M): HA 4.617 4.617 5.052 -0.435 RESID 171 (M): C 174.393 174.393 174.916 -0.523 RESID 171 (M): CA 56.038 56.038 54.838 1.200 RESID 171 (M): CB 34.240 34.240 36.848 -2.608 RESID 171 (M): H 8.094 8.094 8.682 -0.588 RESID 172 (I): N 114.025 114.025 117.860 -3.835 RESID 172 (I): HA 4.588 4.588 4.541 0.047 RESID 172 (I): C 175.702 175.702 174.393 1.309 RESID 172 (I): CA 58.944 58.944 59.912 -0.968 RESID 172 (I): CB 41.990 41.990 39.240 2.750 RESID 172 (I): H 8.607 8.607 8.946 -0.339 RESID 173 (V): N 123.258 123.258 120.291 2.967 RESID 173 (V): HA 4.595 4.595 4.691 -0.096 RESID 173 (V): C 175.780 175.780 175.863 -0.083 RESID 173 (V): CA 62.335 62.335 61.646 0.689 RESID 173 (V): CB 32.302 32.302 32.785 -0.483 RESID 173 (V): H 8.470 8.470 8.142 0.328 RESID 174 (R): N 130.996 130.996 129.608 1.388 RESID 174 (R): HA 4.480 4.480 4.317 0.163 RESID 174 (R): C 175.870 175.870 176.154 -0.284 RESID 174 (R): CA 56.522 56.522 57.817 -1.295 RESID 174 (R): CB 31.818 31.818 31.027 0.791 RESID 174 (R): H 9.371 9.371 8.713 0.658 RESID 175 (S): N 110.900 110.900 112.088 -1.188 RESID 175 (S): HA 4.699 4.699 4.816 -0.117 RESID 175 (S): C 171.725 171.725 172.734 -1.009 RESID 175 (S): CA 57.491 57.491 57.144 0.347 RESID 175 (S): CB 64.757 64.757 65.186 -0.429 RESID 175 (S): H 7.742 7.742 7.768 -0.026 RESID 176 (F): N 117.024 117.024 122.137 -5.113 RESID 176 (F): HA 5.540 5.540 5.130 0.410 RESID 176 (F): C 172.941 172.941 173.123 -0.182 RESID 176 (F): CA 57.491 57.491 58.212 -0.722 RESID 176 (F): CB 41.990 41.990 42.555 -0.565 RESID 176 (F): H 8.234 8.234 8.498 -0.264 RESID 177 (A): N 124.428 124.428 127.142 -2.714 RESID 177 (A): HA 4.546 4.546 4.108 0.438 RESID 177 (A): C 176.337 176.337 174.123 2.214 RESID 177 (A): CA 51.678 51.678 51.453 0.225 RESID 177 (A): CB 22.130 22.130 22.065 0.065 RESID 177 (A): H 9.206 9.206 8.264 0.942 RESID 178 (V): N 114.195 114.195 118.479 -4.284 RESID 178 (V): HA 4.452 4.452 3.523 0.929 RESID 178 (V): C 175.844 175.844 174.430 1.414 RESID 178 (V): CA 61.366 61.366 62.847 -1.481 RESID 178 (V): CB 33.271 33.271 31.549 1.722 RESID 178 (V): H 7.958 7.958 7.915 0.043 RESID 179 (L): N 119.734 119.734 123.332 -3.598 RESID 179 (L): HA 4.532 4.532 4.495 0.037 RESID 179 (L): C 175.598 175.598 177.713 -2.115 RESID 179 (L): CA 53.131 53.131 54.053 -0.922 RESID 179 (L): CB 41.506 41.506 42.630 -1.124 RESID 179 (L): H 7.404 7.404 8.468 -1.064 RESID 180 (E): N 116.935 116.935 119.329 -2.394 RESID 180 (E): HA 4.277 4.277 4.590 -0.313 RESID 180 (E): C 173.913 173.913 174.743 -0.830 RESID 180 (E): CA 56.522 56.522 54.242 2.280 RESID 180 (E): CB 28.427 28.427 29.912 -1.485 RESID 180 (E): H 7.962 7.962 8.311 -0.349 RESID 181 (P): HA 4.970 4.970 4.423 0.547 RESID 181 (P): C 177.452 177.452 175.642 1.810 RESID 181 (P): CA 62.819 62.819 62.798 0.021 RESID 181 (P): CB 32.302 32.302 32.581 -0.279 RESID 182 (C): N 117.875 117.875 120.759 -2.884 RESID 182 (C): HA 4.819 4.819 4.868 -0.049 RESID 182 (C): C 172.799 172.799 174.750 -1.951 RESID 182 (C): CA 54.585 54.585 56.788 -2.203 RESID 182 (C): CB 46.350 46.350 30.171 16.179 RESID 182 (C): H 8.637 8.637 8.187 0.450 RESID 183 (A): N 124.162 124.162 122.830 1.332 RESID 183 (A): HA 4.247 4.247 4.074 0.173 RESID 183 (A): C 176.078 176.078 178.266 -2.188 RESID 183 (A): CA 51.194 51.194 52.867 -1.673 RESID 183 (A): CB 20.192 20.192 19.074 1.118 RESID 183 (A): H 8.168 8.168 8.669 -0.501 RESID 184 (L): N 120.704 120.704 119.368 1.336 RESID 184 (L): HA 4.139 4.139 3.926 0.213 RESID 184 (L): C 176.933 176.933 176.795 0.138 RESID 184 (L): CA 57.491 57.491 57.541 -0.050 RESID 184 (L): CB 41.021 41.021 41.967 -0.946 RESID 184 (L): H 8.320 8.320 8.496 -0.176 RESID 185 (D): N 119.978 119.978 116.597 3.381 RESID 185 (D): HA 4.398 4.398 4.632 -0.234 RESID 185 (D): C 174.378 174.378 174.559 -0.181 RESID 185 (D): CA 55.553 55.553 53.154 2.399 RESID 185 (D): CB 40.053 40.053 39.393 0.660 RESID 185 (D): H 8.586 8.586 8.310 0.276 RESID 186 (M): N 115.143 115.143 117.463 -2.320 RESID 186 (M): HA 4.820 4.820 4.854 -0.034 RESID 186 (M): C 175.365 175.365 173.307 2.058 RESID 186 (M): CA 55.069 55.069 55.407 -0.339 RESID 186 (M): CB 38.599 38.599 38.380 0.219 RESID 186 (M): H 7.085 7.085 7.841 -0.756 RESID 187 (F): N 119.534 119.534 117.777 1.757 RESID 187 (F): HA 5.538 5.538 5.413 0.125 RESID 187 (F): C 177.828 177.828 177.129 0.699 RESID 187 (F): CA 57.975 57.975 57.340 0.635 RESID 187 (F): CB 43.928 43.928 42.717 1.212 RESID 187 (F): H 9.664 9.664 9.375 0.289 RESID 188 (T): N 113.981 113.981 117.042 -3.061 RESID 188 (T): HA 4.955 4.955 4.577 0.378 RESID 188 (T): C 173.317 173.317 174.838 -1.521 RESID 188 (T): CA 63.304 63.304 64.283 -0.979 RESID 188 (T): CB 70.085 70.085 69.493 0.592 RESID 188 (T): H 8.923 8.923 8.634 0.289 RESID 189 (G): N 105.991 105.991 107.112 -1.121 RESID 189 (G): C 170.234 170.234 170.912 -0.678 RESID 189 (G): CA 44.897 44.897 45.096 -0.199 RESID 189 (G): H 6.724 6.724 7.446 -0.722 RESID 190 (V): N 116.180 116.180 118.541 -2.361 RESID 190 (V): HA 4.874 4.874 4.326 0.548 RESID 190 (V): C 182.818 182.818 173.045 9.773 RESID 190 (V): CA 58.944 58.944 59.486 -0.542 RESID 190 (V): CB 35.209 35.209 35.770 -0.561 RESID 190 (V): H 8.336 8.336 8.669 -0.333 RESID 191 (E): N 125.398 125.398 125.852 -0.454 RESID 191 (E): HA 5.134 5.134 4.812 0.322 RESID 191 (E): C 174.923 174.923 174.919 0.004 RESID 191 (E): CA 53.616 53.616 54.853 -1.237 RESID 191 (E): CB 32.787 32.787 32.226 0.561 RESID 191 (E): H 9.137 9.137 8.431 0.706 RESID 192 (F): N 116.876 116.876 117.378 -0.502 RESID 192 (F): HA 5.462 5.462 5.391 0.070 RESID 192 (F): C 172.188 172.188 173.449 -1.261 RESID 192 (F): CA 56.038 56.038 56.163 -0.125 RESID 192 (F): CB 41.506 41.506 41.900 -0.394 RESID 192 (F): H 8.258 8.258 8.468 -0.210 RESID 193 (V): N 118.786 118.786 120.058 -1.272 RESID 193 (V): HA 4.759 4.759 4.494 0.265 RESID 193 (V): C 175.819 175.819 175.369 0.450 RESID 193 (V): CA 61.366 61.366 61.061 0.305 RESID 193 (V): CB 34.240 34.240 34.043 0.197 RESID 193 (V): H 8.480 8.480 8.214 0.266 RESID 194 (C): N 125.243 125.243 124.115 1.128 RESID 194 (C): HA 5.879 5.879 5.346 0.533 RESID 194 (C): C 174.790 174.790 174.509 0.281 RESID 194 (C): CA 51.194 51.194 58.187 -6.993 RESID 194 (C): CB 38.599 38.599 30.306 8.293 RESID 194 (C): H 9.176 9.176 9.184 -0.008 RESID 195 (C): N 121.659 121.659 120.651 1.008 RESID 195 (C): HA 5.375 5.375 4.873 0.502 RESID 195 (C): C 171.582 171.582 172.644 -1.062 RESID 195 (C): CA 53.131 53.131 57.993 -4.862 RESID 195 (C): CB 45.381 45.381 30.857 14.524 RESID 195 (C): H 9.619 9.619 8.875 0.744 RESID 196 (P): HA 4.734 4.734 4.642 0.092 RESID 196 (P): C 175.373 175.373 176.321 -0.948 RESID 196 (P): CA 63.304 63.304 63.081 0.223 RESID 196 (P): CB 32.302 32.302 31.645 0.657 N HA C CA CB H RESID 135 (C): -2.718 0.653 -1.446 -1.592 19.095 0.010 RESID 136 (Q): -0.480 -0.036 0.108 0.126 -0.132 0.685 RESID 137 (F): 3.927 0.447 1.255 -0.229 -0.730 0.416 RESID 138 (S): -0.306 0.334 -0.606 0.057 0.653 0.002 RESID 139 (H): ----- 0.062 0.032 1.024 -1.107 0.579 RESID 140 (V): 0.731 -0.061 -0.568 0.134 0.398 -0.295 RESID 141 (N): -1.586 -0.107 0.838 0.412 -0.409 -0.014 RESID 142 (S): 1.185 -0.097 0.942 0.631 -0.565 0.286 RESID 143 (R): 2.743 -0.093 -0.785 0.455 -0.913 0.285 RESID 144 (D): -1.772 0.021 -0.861 0.074 -0.153 -0.025 RESID 145 (Q): -0.678 0.218 -0.240 -1.664 2.789 -0.336 RESID 146 (C): -4.664 -0.401 0.599 -1.559 14.303 -0.604 RESID 147 (N): -3.496 0.187 0.718 0.568 1.984 0.661 RESID 148 (D): 2.801 0.154 -2.987 -0.228 -0.072 0.719 RESID 149 (Y): -4.527 -0.003 -1.001 -0.495 0.522 -0.057 RESID 150 (Q): -0.091 -0.245 -0.652 -0.579 -0.907 -0.502 RESID 151 (H): -0.635 -0.174 0.756 1.094 -0.884 -0.715 RESID 152 (W): -0.793 0.266 -1.009 -1.464 0.268 -1.191 RESID 153 (K): 2.915 0.112 0.607 0.056 0.043 0.342 RESID 154 (D): 1.522 -0.171 0.867 -0.021 -0.953 0.441 RESID 155 (E): 2.263 -0.082 -0.777 -0.555 -0.351 0.089 RESID 156 (A): 1.324 -0.493 -0.885 0.526 -0.330 -0.546 RESID 157 (G): -4.544 ----- 0.285 0.450 ----- -0.155 RESID 158 (K): 0.185 -0.110 0.898 -0.154 1.074 0.089 RESID 159 (Q): -1.197 -0.143 2.517 -0.800 -1.084 -0.115 RESID 160 (C): -1.721 0.322 -1.037 -6.069 6.742 0.574 RESID 161 (K): -0.707 0.135 -1.825 0.023 -0.254 -0.491 RESID 162 (T): -3.958 0.076 0.278 -1.133 0.985 -0.801 RESID 163 (K): 1.931 0.070 -0.355 -0.684 -0.165 -0.060 RESID 164 (K): -0.419 0.381 2.201 -0.975 0.464 0.133 RESID 165 (S): 3.365 0.137 -0.243 -0.768 1.223 0.675 RESID 166 (K): -7.113 0.074 -3.870 -0.223 -0.520 -0.846 RESID 167 (G): ----- ----- -0.617 1.238 ----- ----- RESID 168 (N): 1.459 0.188 -0.760 0.487 0.526 0.430 RESID 169 (K): 0.282 0.185 0.719 -0.634 -0.653 -0.027 RESID 170 (D): 4.888 -0.271 0.930 1.929 -2.060 -0.018 RESID 171 (M): 0.968 -0.435 -0.523 1.200 -2.608 -0.588 RESID 172 (I): -3.835 0.047 1.309 -0.968 2.750 -0.339 RESID 173 (V): 2.967 -0.096 -0.083 0.689 -0.483 0.328 RESID 174 (R): 1.388 0.163 -0.284 -1.295 0.791 0.658 RESID 175 (S): -1.188 -0.117 -1.009 0.347 -0.429 -0.026 RESID 176 (F): -5.113 0.410 -0.182 -0.722 -0.565 -0.264 RESID 177 (A): -2.714 0.438 2.214 0.225 0.065 0.942 RESID 178 (V): -4.284 0.929 1.414 -1.481 1.722 0.043 RESID 179 (L): -3.598 0.037 -2.115 -0.922 -1.124 -1.064 RESID 180 (E): -2.394 -0.313 -0.830 2.280 -1.485 -0.349 RESID 181 (P): ----- 0.547 1.810 0.021 -0.279 ----- RESID 182 (C): -2.884 -0.049 -1.951 -2.203 16.179 0.450 RESID 183 (A): 1.332 0.173 -2.188 -1.673 1.118 -0.501 RESID 184 (L): 1.336 0.213 0.138 -0.050 -0.946 -0.176 RESID 185 (D): 3.381 -0.234 -0.181 2.399 0.660 0.276 RESID 186 (M): -2.320 -0.034 2.058 -0.339 0.219 -0.756 RESID 187 (F): 1.757 0.125 0.699 0.635 1.212 0.289 RESID 188 (T): -3.061 0.378 -1.521 -0.979 0.592 0.289 RESID 189 (G): -1.121 ----- -0.678 -0.199 ----- -0.722 RESID 190 (V): -2.361 0.548 9.773 -0.542 -0.561 -0.333 RESID 191 (E): -0.454 0.322 0.004 -1.237 0.561 0.706 RESID 192 (F): -0.502 0.070 -1.261 -0.125 -0.394 -0.210 RESID 193 (V): -1.272 0.265 0.450 0.305 0.197 0.266 RESID 194 (C): 1.128 0.533 0.281 -6.993 8.293 -0.008 RESID 195 (C): 1.008 0.502 -1.062 -4.862 14.524 0.744 RESID 196 (P): ----- 0.092 -0.948 0.223 0.657 ----- DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 58 Average Difference: 0.547 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 66 Average Difference: -0.051 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.754 ppm Count: 62 Average Difference: 0.010 +/- 1.768 ppm DATA CS_STAT_INFO CA RMS: 1.616 ppm Count: 63 Average Difference: 0.422 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 4.496 ppm Count: 60 Average Difference: -1.328 +/- 4.332 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 60 Average Difference: 0.014 +/- 0.494 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.394 0.066 RESID 134 (A): CA 52.163 52.163 51.862 0.301 RESID 134 (A): CB 19.708 19.708 19.604 0.104 RESID 134 (A): H 7.972 7.972 7.982 -0.010 RESID 135 (C): N 117.054 117.054 119.330 -2.276 RESID 135 (C): HA 5.102 5.102 4.359 0.743 RESID 135 (C): C 173.377 173.377 175.000 -1.623 RESID 135 (C): CA 57.975 57.975 59.550 -1.575 RESID 135 (C): CB 46.350 46.350 27.154 19.196 RESID 135 (C): H 8.498 8.498 8.491 0.007 RESID 136 (Q): N 119.289 119.289 119.851 -0.562 RESID 136 (Q): HA 4.706 4.706 4.750 -0.044 RESID 136 (Q): C 174.263 174.263 174.172 0.091 RESID 136 (Q): CA 54.585 54.585 54.426 0.159 RESID 136 (Q): CB 32.302 32.302 32.445 -0.143 RESID 136 (Q): H 9.304 9.304 8.602 0.702 RESID 137 (F): N 126.361 126.361 122.313 4.048 RESID 137 (F): HA 5.178 5.178 4.785 0.393 RESID 137 (F): C 175.508 175.508 174.403 1.105 RESID 137 (F): CA 56.522 56.522 56.477 0.045 RESID 137 (F): CB 40.537 40.537 41.135 -0.598 RESID 137 (F): H 8.930 8.930 8.578 0.352 RESID 138 (S): N 119.986 119.986 120.091 -0.105 RESID 138 (S): HA 4.331 4.331 4.012 0.319 RESID 138 (S): C 170.416 170.416 171.084 -0.668 RESID 138 (S): CA 57.007 57.007 56.621 0.386 RESID 138 (S): CB 65.241 65.241 64.294 0.947 RESID 138 (S): H 8.157 8.157 7.980 0.177 RESID 139 (H): HA 4.902 4.902 4.827 0.075 RESID 139 (H): C 173.392 173.392 173.406 -0.014 RESID 139 (H): CA 55.069 55.069 54.004 1.065 RESID 139 (H): CB 31.818 31.818 33.114 -1.296 RESID 139 (H): H 8.013 8.013 7.386 0.627 RESID 140 (V): N 122.103 122.103 121.124 0.979 RESID 140 (V): HA 4.279 4.279 4.345 -0.066 RESID 140 (V): C 173.600 173.600 174.077 -0.477 RESID 140 (V): CA 61.850 61.850 61.623 0.227 RESID 140 (V): CB 34.724 34.724 33.943 0.781 RESID 140 (V): H 8.899 8.899 9.189 -0.290 RESID 141 (N): N 122.599 122.599 123.801 -1.202 RESID 141 (N): HA 5.121 5.121 5.199 -0.078 RESID 141 (N): C 174.540 174.540 173.733 0.807 RESID 141 (N): CA 52.647 52.647 52.247 0.400 RESID 141 (N): CB 41.021 41.021 41.390 -0.369 RESID 141 (N): H 8.622 8.622 8.647 -0.025 RESID 142 (S): N 118.090 118.090 116.556 1.534 RESID 142 (S): HA 4.706 4.706 4.876 -0.170 RESID 142 (S): C 174.769 174.769 174.382 0.387 RESID 142 (S): CA 57.491 57.491 56.965 0.527 RESID 142 (S): CB 64.757 64.757 65.897 -1.140 RESID 142 (S): H 8.733 8.733 8.302 0.431 RESID 143 (R): N 122.211 122.211 120.703 1.508 RESID 143 (R): HA 4.265 4.265 4.261 0.004 RESID 143 (R): C 176.454 176.454 176.909 -0.455 RESID 143 (R): CA 57.975 57.975 58.321 -0.346 RESID 143 (R): CB 29.396 29.396 30.242 -0.846 RESID 143 (R): H 8.818 8.818 8.774 0.044 RESID 144 (D): N 116.920 116.920 117.778 -0.858 RESID 144 (D): HA 4.655 4.655 4.620 0.035 RESID 144 (D): C 175.611 175.611 176.542 -0.931 RESID 144 (D): CA 54.585 54.585 54.771 -0.186 RESID 144 (D): CB 41.021 41.021 41.230 -0.209 RESID 144 (D): H 8.449 8.449 8.529 -0.080 RESID 145 (Q): N 119.023 119.023 119.621 -0.598 RESID 145 (Q): HA 4.523 4.523 4.305 0.218 RESID 145 (Q): C 174.263 174.263 174.489 -0.226 RESID 145 (Q): CA 55.069 55.069 56.745 -1.676 RESID 145 (Q): CB 30.365 30.365 27.568 2.797 RESID 145 (Q): H 7.968 7.968 8.285 -0.317 RESID 146 (C): N 120.652 120.652 125.560 -4.908 RESID 146 (C): HA 4.907 4.907 5.381 -0.474 RESID 146 (C): C 174.263 174.263 173.617 0.646 RESID 146 (C): CA 56.038 56.038 57.449 -1.411 RESID 146 (C): CB 41.021 41.021 27.871 13.150 RESID 146 (C): H 8.221 8.221 8.945 -0.724 RESID 147 (N): N 123.095 123.095 127.022 -3.927 RESID 147 (N): HA 5.168 5.168 5.045 0.123 RESID 147 (N): C 174.574 174.574 173.250 1.324 RESID 147 (N): CA 52.647 52.647 51.843 0.804 RESID 147 (N): CB 43.928 43.928 43.066 0.863 RESID 147 (N): H 9.126 9.126 8.512 0.614 RESID 148 (D): N 121.585 121.585 118.214 3.371 RESID 148 (D): HA 5.141 5.141 4.930 0.211 RESID 148 (D): C 174.302 174.302 177.318 -3.016 RESID 148 (D): CA 53.616 53.616 53.910 -0.294 RESID 148 (D): CB 41.990 41.990 41.760 0.230 RESID 148 (D): H 9.053 9.053 8.308 0.745 RESID 149 (Y): N 118.208 118.208 123.152 -4.944 RESID 149 (Y): HA 4.257 4.257 4.308 -0.051 RESID 149 (Y): C 176.830 176.830 177.437 -0.607 RESID 149 (Y): CA 63.304 63.304 64.203 -0.899 RESID 149 (Y): CB 39.568 39.568 39.180 0.388 RESID 149 (Y): H 9.149 9.149 9.307 -0.158 RESID 150 (Q): N 117.068 117.068 118.067 -0.999 RESID 150 (Q): HA 3.743 3.743 3.952 -0.209 RESID 150 (Q): C 177.504 177.504 178.228 -0.724 RESID 150 (Q): CA 58.944 58.944 59.561 -0.617 RESID 150 (Q): CB 27.458 27.458 28.648 -1.190 RESID 150 (Q): H 8.493 8.493 8.730 -0.237 RESID 151 (H): N 118.964 118.964 119.047 -0.083 RESID 151 (H): HA 3.968 3.968 4.164 -0.196 RESID 151 (H): C 178.398 178.398 177.403 0.995 RESID 151 (H): CA 59.913 59.913 59.101 0.812 RESID 151 (H): CB 28.912 28.912 29.212 -0.300 RESID 151 (H): H 8.382 8.382 9.192 -0.810 RESID 152 (W): N 119.208 119.208 120.387 -1.179 RESID 152 (W): HA 4.593 4.593 4.287 0.306 RESID 152 (W): C 177.283 177.283 178.538 -1.255 RESID 152 (W): CA 58.460 58.460 60.061 -1.601 RESID 152 (W): CB 29.880 29.880 29.552 0.328 RESID 152 (W): H 7.639 7.639 8.832 -1.193 RESID 153 (K): N 122.259 122.259 119.277 2.982 RESID 153 (K): HA 2.568 2.568 2.487 0.081 RESID 153 (K): C 179.409 179.409 178.743 0.666 RESID 153 (K): CA 59.428 59.428 59.384 0.044 RESID 153 (K): CB 31.818 31.818 31.805 0.014 RESID 153 (K): H 8.469 8.469 8.119 0.350 RESID 154 (D): N 120.289 120.289 118.883 1.406 RESID 154 (D): HA 4.184 4.184 4.323 -0.139 RESID 154 (D): C 179.046 179.046 178.169 0.877 RESID 154 (D): CA 57.007 57.007 57.242 -0.235 RESID 154 (D): CB 39.568 39.568 40.519 -0.951 RESID 154 (D): H 8.097 8.097 7.662 0.435 RESID 155 (E): N 123.229 123.229 120.783 2.446 RESID 155 (E): HA 3.825 3.825 3.898 -0.073 RESID 155 (E): C 177.841 177.841 178.606 -0.765 RESID 155 (E): CA 58.944 58.944 59.457 -0.513 RESID 155 (E): CB 29.396 29.396 29.783 -0.387 RESID 155 (E): H 8.264 8.264 8.121 0.143 RESID 156 (A): N 121.555 121.555 120.214 1.341 RESID 156 (A): HA 2.681 2.681 3.184 -0.503 RESID 156 (A): C 178.190 178.190 179.076 -0.886 RESID 156 (A): CA 55.069 55.069 54.518 0.551 RESID 156 (A): CB 17.286 17.286 17.623 -0.337 RESID 156 (A): H 8.086 8.086 8.632 -0.546 RESID 157 (G): N 101.908 101.908 106.478 -4.570 RESID 157 (G): C 176.493 176.493 176.195 0.298 RESID 157 (G): CA 47.319 47.319 46.849 0.470 RESID 157 (G): H 7.258 7.258 7.411 -0.153 RESID 158 (K): N 122.644 122.644 122.476 0.168 RESID 158 (K): HA 3.822 3.822 3.926 -0.104 RESID 158 (K): C 179.681 179.681 178.812 0.869 RESID 158 (K): CA 59.428 59.428 59.581 -0.153 RESID 158 (K): CB 33.271 33.271 32.190 1.081 RESID 158 (K): H 7.926 7.926 7.837 0.089 RESID 159 (Q): N 118.097 118.097 119.299 -1.202 RESID 159 (Q): HA 3.901 3.901 4.049 -0.148 RESID 159 (Q): C 180.679 180.679 178.137 2.542 RESID 159 (Q): CA 58.460 58.460 59.257 -0.797 RESID 159 (Q): CB 27.458 27.458 28.556 -1.098 RESID 159 (Q): H 8.385 8.385 8.460 -0.075 RESID 160 (C): N 116.111 116.111 117.749 -1.638 RESID 160 (C): HA 4.675 4.675 4.361 0.314 RESID 160 (C): C 175.806 175.806 176.883 -1.077 RESID 160 (C): CA 55.069 55.069 61.079 -6.010 RESID 160 (C): CB 33.271 33.271 26.525 6.746 RESID 160 (C): H 8.235 8.235 7.676 0.559 RESID 161 (K): N 117.831 117.831 118.640 -0.809 RESID 161 (K): HA 4.265 4.265 4.174 0.091 RESID 161 (K): C 176.998 176.998 178.939 -1.941 RESID 161 (K): CA 58.944 58.944 58.787 0.157 RESID 161 (K): CB 32.302 32.302 32.217 0.085 RESID 161 (K): H 7.562 7.562 8.138 -0.576 RESID 162 (T): N 107.472 107.472 111.688 -4.216 RESID 162 (T): HA 4.183 4.183 4.129 0.054 RESID 162 (T): C 175.313 175.313 175.229 0.084 RESID 162 (T): CA 62.819 62.819 64.246 -1.427 RESID 162 (T): CB 70.085 70.085 69.069 1.016 RESID 162 (T): H 7.294 7.294 8.173 -0.879 RESID 163 (K): N 123.118 123.118 121.206 1.912 RESID 163 (K): HA 4.404 4.404 4.334 0.070 RESID 163 (K): C 175.041 175.041 175.405 -0.364 RESID 163 (K): CA 55.553 55.553 56.264 -0.711 RESID 163 (K): CB 33.271 33.271 33.426 -0.155 RESID 163 (K): H 7.514 7.514 7.581 -0.067 RESID 164 (K): N 118.897 118.897 119.007 -0.110 RESID 164 (K): HA 4.980 4.980 4.553 0.427 RESID 164 (K): C 177.296 177.296 175.101 2.195 RESID 164 (K): CA 53.616 53.616 54.611 -0.995 RESID 164 (K): CB 34.724 34.724 34.281 0.443 RESID 164 (K): H 8.163 8.163 8.013 0.150 RESID 165 (S): N 118.127 118.127 115.057 3.070 RESID 165 (S): HA 4.632 4.632 4.442 0.190 RESID 165 (S): C 175.533 175.533 175.616 -0.083 RESID 165 (S): CA 57.007 57.007 57.900 -0.893 RESID 165 (S): CB 65.241 65.241 64.273 0.968 RESID 165 (S): H 9.057 9.057 8.362 0.695 RESID 166 (K): N 116.351 116.351 121.535 -5.184 RESID 166 (K): HA 4.155 4.155 4.158 -0.003 RESID 166 (K): C 173.900 173.900 177.381 -3.481 RESID 166 (K): CA 58.460 58.460 58.058 0.402 RESID 166 (K): CB 31.818 31.818 32.281 -0.463 RESID 166 (K): H 7.997 7.997 8.563 -0.566 RESID 167 (G): C 173.041 173.041 173.715 -0.674 RESID 167 (G): CA 45.381 45.381 44.231 1.150 RESID 168 (N): N 117.305 117.305 116.043 1.262 RESID 168 (N): HA 4.427 4.427 4.226 0.201 RESID 168 (N): C 173.967 173.967 174.368 -0.401 RESID 168 (N): CA 54.100 54.100 54.134 -0.034 RESID 168 (N): CB 37.631 37.631 37.601 0.030 RESID 168 (N): H 8.411 8.411 7.806 0.605 RESID 169 (K): N 118.275 118.275 118.366 -0.091 RESID 169 (K): HA 4.544 4.544 4.300 0.244 RESID 169 (K): C 175.844 175.844 174.876 0.968 RESID 169 (K): CA 55.069 55.069 55.695 -0.626 RESID 169 (K): CB 33.756 33.756 34.378 -0.622 RESID 169 (K): H 7.526 7.526 7.703 -0.177 RESID 170 (D): N 122.866 122.866 118.148 4.718 RESID 170 (D): HA 4.662 4.662 4.909 -0.247 RESID 170 (D): C 175.922 175.922 174.770 1.152 RESID 170 (D): CA 55.069 55.069 53.108 1.961 RESID 170 (D): CB 41.506 41.506 43.632 -2.126 RESID 170 (D): H 8.422 8.422 8.367 0.055 RESID 171 (M): N 120.149 120.149 118.827 1.322 RESID 171 (M): HA 4.617 4.617 5.044 -0.427 RESID 171 (M): C 174.393 174.393 174.968 -0.575 RESID 171 (M): CA 56.038 56.038 54.838 1.200 RESID 171 (M): CB 34.240 34.240 36.753 -2.513 RESID 171 (M): H 8.094 8.094 8.713 -0.619 RESID 172 (I): N 114.025 114.025 118.327 -4.302 RESID 172 (I): HA 4.588 4.588 4.546 0.042 RESID 172 (I): C 175.702 175.702 174.495 1.207 RESID 172 (I): CA 58.944 58.944 59.965 -1.021 RESID 172 (I): CB 41.990 41.990 39.459 2.531 RESID 172 (I): H 8.607 8.607 8.983 -0.376 RESID 173 (V): N 123.258 123.258 120.077 3.181 RESID 173 (V): HA 4.595 4.595 4.632 -0.037 RESID 173 (V): C 175.780 175.780 175.849 -0.069 RESID 173 (V): CA 62.335 62.335 61.919 0.416 RESID 173 (V): CB 32.302 32.302 33.257 -0.955 RESID 173 (V): H 8.470 8.470 8.179 0.291 RESID 174 (R): N 130.996 130.996 129.844 1.152 RESID 174 (R): HA 4.480 4.480 4.297 0.183 RESID 174 (R): C 175.870 175.870 176.388 -0.518 RESID 174 (R): CA 56.522 56.522 57.817 -1.295 RESID 174 (R): CB 31.818 31.818 30.896 0.922 RESID 174 (R): H 9.371 9.371 8.685 0.686 RESID 175 (S): N 110.900 110.900 112.269 -1.369 RESID 175 (S): HA 4.699 4.699 4.789 -0.090 RESID 175 (S): C 171.725 171.725 172.883 -1.158 RESID 175 (S): CA 57.491 57.491 56.870 0.621 RESID 175 (S): CB 64.757 64.757 65.426 -0.669 RESID 175 (S): H 7.742 7.742 7.762 -0.020 RESID 176 (F): N 117.024 117.024 122.031 -5.007 RESID 176 (F): HA 5.540 5.540 5.152 0.388 RESID 176 (F): C 172.941 172.941 173.362 -0.421 RESID 176 (F): CA 57.491 57.491 58.274 -0.783 RESID 176 (F): CB 41.990 41.990 42.173 -0.183 RESID 176 (F): H 8.234 8.234 8.477 -0.243 RESID 177 (A): N 124.428 124.428 126.986 -2.558 RESID 177 (A): HA 4.546 4.546 4.042 0.504 RESID 177 (A): C 176.337 176.337 173.941 2.396 RESID 177 (A): CA 51.678 51.678 51.271 0.407 RESID 177 (A): CB 22.130 22.130 22.096 0.034 RESID 177 (A): H 9.206 9.206 8.287 0.919 RESID 178 (V): N 114.195 114.195 118.494 -4.299 RESID 178 (V): HA 4.452 4.452 3.533 0.919 RESID 178 (V): C 175.844 175.844 174.434 1.410 RESID 178 (V): CA 61.366 61.366 62.846 -1.480 RESID 178 (V): CB 33.271 33.271 31.547 1.724 RESID 178 (V): H 7.958 7.958 7.928 0.030 RESID 179 (L): N 119.734 119.734 123.413 -3.679 RESID 179 (L): HA 4.532 4.532 4.493 0.039 RESID 179 (L): C 175.598 175.598 177.717 -2.119 RESID 179 (L): CA 53.131 53.131 54.055 -0.924 RESID 179 (L): CB 41.506 41.506 42.628 -1.122 RESID 179 (L): H 7.404 7.404 8.471 -1.067 RESID 180 (E): N 116.935 116.935 119.307 -2.372 RESID 180 (E): HA 4.277 4.277 4.591 -0.314 RESID 180 (E): C 173.913 173.913 174.743 -0.830 RESID 180 (E): CA 56.522 56.522 54.234 2.288 RESID 180 (E): CB 28.427 28.427 29.908 -1.481 RESID 180 (E): H 7.962 7.962 8.312 -0.350 RESID 181 (P): HA 4.970 4.970 4.418 0.552 RESID 181 (P): C 177.452 177.452 175.638 1.814 RESID 181 (P): CA 62.819 62.819 62.796 0.023 RESID 181 (P): CB 32.302 32.302 32.574 -0.272 RESID 182 (C): N 117.875 117.875 120.816 -2.941 RESID 182 (C): HA 4.819 4.819 4.867 -0.048 RESID 182 (C): C 172.799 172.799 174.752 -1.953 RESID 182 (C): CA 54.585 54.585 56.779 -2.194 RESID 182 (C): CB 46.350 46.350 30.173 16.177 RESID 182 (C): H 8.637 8.637 8.188 0.449 RESID 183 (A): N 124.162 124.162 122.826 1.336 RESID 183 (A): HA 4.247 4.247 4.073 0.174 RESID 183 (A): C 176.078 176.078 178.270 -2.192 RESID 183 (A): CA 51.194 51.194 52.864 -1.670 RESID 183 (A): CB 20.192 20.192 19.070 1.122 RESID 183 (A): H 8.168 8.168 8.668 -0.500 RESID 184 (L): N 120.704 120.704 119.359 1.345 RESID 184 (L): HA 4.139 4.139 3.914 0.225 RESID 184 (L): C 176.933 176.933 177.283 -0.350 RESID 184 (L): CA 57.491 57.491 57.657 -0.166 RESID 184 (L): CB 41.021 41.021 41.995 -0.974 RESID 184 (L): H 8.320 8.320 8.436 -0.116 RESID 185 (D): N 119.978 119.978 119.149 0.829 RESID 185 (D): HA 4.398 4.398 4.691 -0.293 RESID 185 (D): C 174.378 174.378 174.470 -0.092 RESID 185 (D): CA 55.553 55.553 53.765 1.788 RESID 185 (D): CB 40.053 40.053 40.338 -0.285 RESID 185 (D): H 8.586 8.586 8.325 0.261 RESID 186 (M): N 115.143 115.143 117.845 -2.702 RESID 186 (M): HA 4.820 4.820 4.849 -0.029 RESID 186 (M): C 175.365 175.365 173.431 1.934 RESID 186 (M): CA 55.069 55.069 55.085 -0.016 RESID 186 (M): CB 38.599 38.599 38.181 0.418 RESID 186 (M): H 7.085 7.085 7.810 -0.725 RESID 187 (F): N 119.534 119.534 117.674 1.860 RESID 187 (F): HA 5.538 5.538 5.433 0.105 RESID 187 (F): C 177.828 177.828 176.937 0.891 RESID 187 (F): CA 57.975 57.975 57.175 0.800 RESID 187 (F): CB 43.928 43.928 42.706 1.222 RESID 187 (F): H 9.664 9.664 9.365 0.299 RESID 188 (T): N 113.981 113.981 117.458 -3.477 RESID 188 (T): HA 4.955 4.955 4.584 0.371 RESID 188 (T): C 173.317 173.317 174.764 -1.447 RESID 188 (T): CA 63.304 63.304 63.589 -0.285 RESID 188 (T): CB 70.085 70.085 69.657 0.428 RESID 188 (T): H 8.923 8.923 8.577 0.346 RESID 189 (G): N 105.991 105.991 106.277 -0.286 RESID 189 (G): C 170.234 170.234 170.780 -0.546 RESID 189 (G): CA 44.897 44.897 45.176 -0.279 RESID 189 (G): H 6.724 6.724 7.415 -0.691 RESID 190 (V): N 116.180 116.180 118.406 -2.226 RESID 190 (V): HA 4.874 4.874 4.305 0.569 RESID 190 (V): C 182.818 182.818 172.834 9.984 RESID 190 (V): CA 58.944 58.944 59.235 -0.291 RESID 190 (V): CB 35.209 35.209 34.944 0.265 RESID 190 (V): H 8.336 8.336 8.689 -0.353 RESID 191 (E): N 125.398 125.398 125.347 0.051 RESID 191 (E): HA 5.134 5.134 4.818 0.316 RESID 191 (E): C 174.923 174.923 174.973 -0.050 RESID 191 (E): CA 53.616 53.616 54.849 -1.234 RESID 191 (E): CB 32.787 32.787 32.226 0.561 RESID 191 (E): H 9.137 9.137 8.451 0.686 RESID 192 (F): N 116.876 116.876 117.308 -0.432 RESID 192 (F): HA 5.462 5.462 5.383 0.079 RESID 192 (F): C 172.188 172.188 173.446 -1.258 RESID 192 (F): CA 56.038 56.038 56.189 -0.151 RESID 192 (F): CB 41.506 41.506 41.883 -0.377 RESID 192 (F): H 8.258 8.258 8.430 -0.172 RESID 193 (V): N 118.786 118.786 120.078 -1.292 RESID 193 (V): HA 4.759 4.759 4.491 0.268 RESID 193 (V): C 175.819 175.819 175.377 0.442 RESID 193 (V): CA 61.366 61.366 61.062 0.305 RESID 193 (V): CB 34.240 34.240 34.028 0.212 RESID 193 (V): H 8.480 8.480 8.207 0.273 RESID 194 (C): N 125.243 125.243 124.093 1.150 RESID 194 (C): HA 5.879 5.879 5.345 0.534 RESID 194 (C): C 174.790 174.790 174.506 0.284 RESID 194 (C): CA 51.194 51.194 58.188 -6.994 RESID 194 (C): CB 38.599 38.599 30.307 8.292 RESID 194 (C): H 9.176 9.176 9.178 -0.002 RESID 195 (C): N 121.659 121.659 120.669 0.990 RESID 195 (C): HA 5.375 5.375 4.873 0.502 RESID 195 (C): C 171.582 171.582 172.636 -1.054 RESID 195 (C): CA 53.131 53.131 57.992 -4.861 RESID 195 (C): CB 45.381 45.381 30.865 14.516 RESID 195 (C): H 9.619 9.619 8.873 0.746 RESID 196 (P): HA 4.734 4.734 4.640 0.094 RESID 196 (P): C 175.373 175.373 176.315 -0.942 RESID 196 (P): CA 63.304 63.304 63.070 0.234 RESID 196 (P): CB 32.302 32.302 31.636 0.666 N HA C CA CB H RESID 135 (C): -2.276 0.743 -1.623 -1.575 19.196 0.007 RESID 136 (Q): -0.562 -0.044 0.091 0.159 -0.143 0.702 RESID 137 (F): 4.048 0.393 1.105 0.045 -0.598 0.352 RESID 138 (S): -0.105 0.319 -0.668 0.386 0.947 0.177 RESID 139 (H): ----- 0.075 -0.014 1.065 -1.296 0.627 RESID 140 (V): 0.979 -0.066 -0.477 0.227 0.781 -0.290 RESID 141 (N): -1.202 -0.078 0.807 0.400 -0.369 -0.025 RESID 142 (S): 1.534 -0.170 0.387 0.527 -1.140 0.431 RESID 143 (R): 1.508 0.004 -0.455 -0.346 -0.846 0.044 RESID 144 (D): -0.858 0.035 -0.931 -0.186 -0.209 -0.080 RESID 145 (Q): -0.598 0.218 -0.226 -1.676 2.797 -0.317 RESID 146 (C): -4.908 -0.474 0.646 -1.411 13.150 -0.724 RESID 147 (N): -3.927 0.123 1.324 0.804 0.863 0.614 RESID 148 (D): 3.371 0.211 -3.016 -0.294 0.230 0.745 RESID 149 (Y): -4.944 -0.051 -0.607 -0.899 0.388 -0.158 RESID 150 (Q): -0.999 -0.209 -0.724 -0.617 -1.190 -0.237 RESID 151 (H): -0.083 -0.196 0.995 0.812 -0.300 -0.810 RESID 152 (W): -1.179 0.306 -1.255 -1.601 0.328 -1.193 RESID 153 (K): 2.982 0.081 0.666 0.044 0.014 0.350 RESID 154 (D): 1.406 -0.139 0.877 -0.235 -0.951 0.435 RESID 155 (E): 2.446 -0.073 -0.765 -0.513 -0.387 0.143 RESID 156 (A): 1.341 -0.503 -0.886 0.551 -0.337 -0.546 RESID 157 (G): -4.570 ----- 0.298 0.470 ----- -0.153 RESID 158 (K): 0.168 -0.104 0.869 -0.153 1.081 0.089 RESID 159 (Q): -1.202 -0.148 2.542 -0.797 -1.098 -0.075 RESID 160 (C): -1.638 0.314 -1.077 -6.010 6.746 0.559 RESID 161 (K): -0.809 0.091 -1.941 0.157 0.085 -0.576 RESID 162 (T): -4.216 0.054 0.084 -1.427 1.016 -0.879 RESID 163 (K): 1.912 0.070 -0.364 -0.711 -0.155 -0.067 RESID 164 (K): -0.110 0.427 2.195 -0.995 0.443 0.150 RESID 165 (S): 3.070 0.190 -0.083 -0.893 0.968 0.695 RESID 166 (K): -5.184 -0.003 -3.481 0.402 -0.463 -0.566 RESID 167 (G): ----- ----- -0.674 1.150 ----- ----- RESID 168 (N): 1.262 0.201 -0.401 -0.034 0.030 0.605 RESID 169 (K): -0.091 0.244 0.968 -0.626 -0.622 -0.177 RESID 170 (D): 4.718 -0.247 1.152 1.961 -2.126 0.055 RESID 171 (M): 1.322 -0.427 -0.575 1.200 -2.513 -0.619 RESID 172 (I): -4.302 0.042 1.207 -1.021 2.531 -0.376 RESID 173 (V): 3.181 -0.037 -0.069 0.416 -0.955 0.291 RESID 174 (R): 1.152 0.183 -0.518 -1.295 0.922 0.686 RESID 175 (S): -1.369 -0.090 -1.158 0.621 -0.669 -0.020 RESID 176 (F): -5.007 0.388 -0.421 -0.783 -0.183 -0.243 RESID 177 (A): -2.558 0.504 2.396 0.407 0.034 0.919 RESID 178 (V): -4.299 0.919 1.410 -1.480 1.724 0.030 RESID 179 (L): -3.679 0.039 -2.119 -0.924 -1.122 -1.067 RESID 180 (E): -2.372 -0.314 -0.830 2.288 -1.481 -0.350 RESID 181 (P): ----- 0.552 1.814 0.023 -0.272 ----- RESID 182 (C): -2.941 -0.048 -1.953 -2.194 16.177 0.449 RESID 183 (A): 1.336 0.174 -2.192 -1.670 1.122 -0.500 RESID 184 (L): 1.345 0.225 -0.350 -0.166 -0.974 -0.116 RESID 185 (D): 0.829 -0.293 -0.092 1.788 -0.285 0.261 RESID 186 (M): -2.702 -0.029 1.934 -0.016 0.418 -0.725 RESID 187 (F): 1.860 0.105 0.891 0.800 1.222 0.299 RESID 188 (T): -3.477 0.371 -1.447 -0.285 0.428 0.346 RESID 189 (G): -0.286 ----- -0.546 -0.279 ----- -0.691 RESID 190 (V): -2.226 0.569 9.984 -0.291 0.265 -0.353 RESID 191 (E): 0.051 0.316 -0.050 -1.234 0.561 0.686 RESID 192 (F): -0.432 0.079 -1.258 -0.151 -0.377 -0.172 RESID 193 (V): -1.292 0.268 0.442 0.305 0.212 0.273 RESID 194 (C): 1.150 0.534 0.284 -6.994 8.292 -0.002 RESID 195 (C): 0.990 0.502 -1.054 -4.861 14.516 0.746 RESID 196 (P): ----- 0.094 -0.942 0.234 0.666 ----- DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 58 Average Difference: 0.559 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 66 Average Difference: -0.050 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.773 ppm Count: 62 Average Difference: -0.002 +/- 1.788 ppm DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 63 Average Difference: 0.430 +/- 1.557 ppm DATA CS_STAT_INFO CB RMS: 4.438 ppm Count: 60 Average Difference: -1.287 +/- 4.283 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 60 Average Difference: 0.006 +/- 0.497 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.384 0.076 RESID 134 (A): CA 52.163 52.163 51.882 0.281 RESID 134 (A): CB 19.708 19.708 19.707 0.001 RESID 134 (A): H 7.972 7.972 7.688 0.284 RESID 135 (C): N 117.054 117.054 120.531 -3.477 RESID 135 (C): HA 5.102 5.102 4.454 0.648 RESID 135 (C): C 173.377 173.377 174.926 -1.549 RESID 135 (C): CA 57.975 57.975 59.382 -1.407 RESID 135 (C): CB 46.350 46.350 27.367 18.983 RESID 135 (C): H 8.498 8.498 8.526 -0.028 RESID 136 (Q): N 119.289 119.289 119.908 -0.619 RESID 136 (Q): HA 4.706 4.706 4.716 -0.010 RESID 136 (Q): C 174.263 174.263 174.163 0.100 RESID 136 (Q): CA 54.585 54.585 54.331 0.254 RESID 136 (Q): CB 32.302 32.302 32.751 -0.449 RESID 136 (Q): H 9.304 9.304 8.609 0.695 RESID 137 (F): N 126.361 126.361 122.194 4.167 RESID 137 (F): HA 5.178 5.178 4.695 0.483 RESID 137 (F): C 175.508 175.508 174.464 1.044 RESID 137 (F): CA 56.522 56.522 56.750 -0.228 RESID 137 (F): CB 40.537 40.537 40.926 -0.389 RESID 137 (F): H 8.930 8.930 8.532 0.398 RESID 138 (S): N 119.986 119.986 120.596 -0.610 RESID 138 (S): HA 4.331 4.331 4.024 0.307 RESID 138 (S): C 170.416 170.416 171.044 -0.628 RESID 138 (S): CA 57.007 57.007 56.946 0.061 RESID 138 (S): CB 65.241 65.241 64.514 0.727 RESID 138 (S): H 8.157 8.157 8.186 -0.029 RESID 139 (H): HA 4.902 4.902 4.864 0.038 RESID 139 (H): C 173.392 173.392 173.327 0.065 RESID 139 (H): CA 55.069 55.069 54.067 1.002 RESID 139 (H): CB 31.818 31.818 32.804 -0.986 RESID 139 (H): H 8.013 8.013 7.436 0.577 RESID 140 (V): N 122.103 122.103 121.376 0.727 RESID 140 (V): HA 4.279 4.279 4.337 -0.058 RESID 140 (V): C 173.600 173.600 174.169 -0.569 RESID 140 (V): CA 61.850 61.850 61.726 0.124 RESID 140 (V): CB 34.724 34.724 34.307 0.417 RESID 140 (V): H 8.899 8.899 9.175 -0.276 RESID 141 (N): N 122.599 122.599 123.578 -0.979 RESID 141 (N): HA 5.121 5.121 5.189 -0.068 RESID 141 (N): C 174.540 174.540 173.731 0.809 RESID 141 (N): CA 52.647 52.647 52.206 0.441 RESID 141 (N): CB 41.021 41.021 41.567 -0.546 RESID 141 (N): H 8.622 8.622 8.623 -0.001 RESID 142 (S): N 118.090 118.090 116.126 1.964 RESID 142 (S): HA 4.706 4.706 4.878 -0.172 RESID 142 (S): C 174.769 174.769 174.043 0.726 RESID 142 (S): CA 57.491 57.491 56.647 0.845 RESID 142 (S): CB 64.757 64.757 66.197 -1.440 RESID 142 (S): H 8.733 8.733 8.330 0.403 RESID 143 (R): N 122.211 122.211 119.477 2.734 RESID 143 (R): HA 4.265 4.265 4.309 -0.044 RESID 143 (R): C 176.454 176.454 177.244 -0.790 RESID 143 (R): CA 57.975 57.975 58.032 -0.057 RESID 143 (R): CB 29.396 29.396 30.146 -0.750 RESID 143 (R): H 8.818 8.818 8.615 0.203 RESID 144 (D): N 116.920 116.920 118.542 -1.622 RESID 144 (D): HA 4.655 4.655 4.601 0.054 RESID 144 (D): C 175.611 175.611 176.283 -0.672 RESID 144 (D): CA 54.585 54.585 54.691 -0.106 RESID 144 (D): CB 41.021 41.021 41.064 -0.043 RESID 144 (D): H 8.449 8.449 8.487 -0.038 RESID 145 (Q): N 119.023 119.023 119.799 -0.776 RESID 145 (Q): HA 4.523 4.523 4.311 0.212 RESID 145 (Q): C 174.263 174.263 174.411 -0.148 RESID 145 (Q): CA 55.069 55.069 56.569 -1.500 RESID 145 (Q): CB 30.365 30.365 27.616 2.749 RESID 145 (Q): H 7.968 7.968 8.302 -0.334 RESID 146 (C): N 120.652 120.652 125.543 -4.891 RESID 146 (C): HA 4.907 4.907 5.380 -0.473 RESID 146 (C): C 174.263 174.263 173.623 0.640 RESID 146 (C): CA 56.038 56.038 57.448 -1.410 RESID 146 (C): CB 41.021 41.021 27.838 13.183 RESID 146 (C): H 8.221 8.221 8.939 -0.718 RESID 147 (N): N 123.095 123.095 127.007 -3.912 RESID 147 (N): HA 5.168 5.168 5.046 0.122 RESID 147 (N): C 174.574 174.574 173.261 1.313 RESID 147 (N): CA 52.647 52.647 51.838 0.809 RESID 147 (N): CB 43.928 43.928 43.067 0.861 RESID 147 (N): H 9.126 9.126 8.508 0.618 RESID 148 (D): N 121.585 121.585 118.348 3.237 RESID 148 (D): HA 5.141 5.141 4.924 0.217 RESID 148 (D): C 174.302 174.302 177.215 -2.913 RESID 148 (D): CA 53.616 53.616 53.958 -0.342 RESID 148 (D): CB 41.990 41.990 41.702 0.288 RESID 148 (D): H 9.053 9.053 8.307 0.746 RESID 149 (Y): N 118.208 118.208 123.170 -4.962 RESID 149 (Y): HA 4.257 4.257 4.297 -0.040 RESID 149 (Y): C 176.830 176.830 177.424 -0.594 RESID 149 (Y): CA 63.304 63.304 64.287 -0.983 RESID 149 (Y): CB 39.568 39.568 39.165 0.403 RESID 149 (Y): H 9.149 9.149 9.217 -0.068 RESID 150 (Q): N 117.068 117.068 118.118 -1.050 RESID 150 (Q): HA 3.743 3.743 3.993 -0.249 RESID 150 (Q): C 177.504 177.504 178.351 -0.847 RESID 150 (Q): CA 58.944 58.944 59.560 -0.616 RESID 150 (Q): CB 27.458 27.458 28.578 -1.120 RESID 150 (Q): H 8.493 8.493 8.737 -0.244 RESID 151 (H): N 118.964 118.964 119.852 -0.888 RESID 151 (H): HA 3.968 3.968 4.227 -0.259 RESID 151 (H): C 178.398 178.398 177.717 0.681 RESID 151 (H): CA 59.913 59.913 58.986 0.927 RESID 151 (H): CB 28.912 28.912 29.182 -0.270 RESID 151 (H): H 8.382 8.382 9.214 -0.832 RESID 152 (W): N 119.208 119.208 120.387 -1.179 RESID 152 (W): HA 4.593 4.593 4.286 0.307 RESID 152 (W): C 177.283 177.283 178.542 -1.259 RESID 152 (W): CA 58.460 58.460 60.054 -1.595 RESID 152 (W): CB 29.880 29.880 29.551 0.329 RESID 152 (W): H 7.639 7.639 8.824 -1.185 RESID 153 (K): N 122.259 122.259 119.348 2.911 RESID 153 (K): HA 2.568 2.568 2.487 0.081 RESID 153 (K): C 179.409 179.409 178.796 0.613 RESID 153 (K): CA 59.428 59.428 59.405 0.023 RESID 153 (K): CB 31.818 31.818 31.758 0.060 RESID 153 (K): H 8.469 8.469 8.055 0.414 RESID 154 (D): N 120.289 120.289 118.732 1.557 RESID 154 (D): HA 4.184 4.184 4.331 -0.147 RESID 154 (D): C 179.046 179.046 178.178 0.868 RESID 154 (D): CA 57.007 57.007 57.126 -0.119 RESID 154 (D): CB 39.568 39.568 40.526 -0.958 RESID 154 (D): H 8.097 8.097 7.620 0.477 RESID 155 (E): N 123.229 123.229 120.949 2.280 RESID 155 (E): HA 3.825 3.825 3.907 -0.082 RESID 155 (E): C 177.841 177.841 178.620 -0.779 RESID 155 (E): CA 58.944 58.944 59.481 -0.537 RESID 155 (E): CB 29.396 29.396 29.740 -0.344 RESID 155 (E): H 8.264 8.264 8.134 0.130 RESID 156 (A): N 121.555 121.555 120.244 1.311 RESID 156 (A): HA 2.681 2.681 3.183 -0.502 RESID 156 (A): C 178.190 178.190 179.080 -0.890 RESID 156 (A): CA 55.069 55.069 54.535 0.534 RESID 156 (A): CB 17.286 17.286 17.619 -0.333 RESID 156 (A): H 8.086 8.086 8.628 -0.542 RESID 157 (G): N 101.908 101.908 106.483 -4.575 RESID 157 (G): C 176.493 176.493 176.205 0.288 RESID 157 (G): CA 47.319 47.319 46.861 0.458 RESID 157 (G): H 7.258 7.258 7.415 -0.157 RESID 158 (K): N 122.644 122.644 122.494 0.150 RESID 158 (K): HA 3.822 3.822 3.920 -0.098 RESID 158 (K): C 179.681 179.681 178.786 0.895 RESID 158 (K): CA 59.428 59.428 59.605 -0.177 RESID 158 (K): CB 33.271 33.271 32.191 1.080 RESID 158 (K): H 7.926 7.926 7.838 0.088 RESID 159 (Q): N 118.097 118.097 119.274 -1.177 RESID 159 (Q): HA 3.901 3.901 4.044 -0.143 RESID 159 (Q): C 180.679 180.679 178.156 2.523 RESID 159 (Q): CA 58.460 58.460 59.268 -0.808 RESID 159 (Q): CB 27.458 27.458 28.545 -1.087 RESID 159 (Q): H 8.385 8.385 8.480 -0.095 RESID 160 (C): N 116.111 116.111 117.673 -1.562 RESID 160 (C): HA 4.675 4.675 4.361 0.315 RESID 160 (C): C 175.806 175.806 176.862 -1.056 RESID 160 (C): CA 55.069 55.069 61.080 -6.011 RESID 160 (C): CB 33.271 33.271 26.528 6.743 RESID 160 (C): H 8.235 8.235 7.686 0.549 RESID 161 (K): N 117.831 117.831 118.555 -0.724 RESID 161 (K): HA 4.265 4.265 4.195 0.070 RESID 161 (K): C 176.998 176.998 179.095 -2.097 RESID 161 (K): CA 58.944 58.944 58.799 0.145 RESID 161 (K): CB 32.302 32.302 32.083 0.219 RESID 161 (K): H 7.562 7.562 8.168 -0.606 RESID 162 (T): N 107.472 107.472 113.073 -5.601 RESID 162 (T): HA 4.183 4.183 4.127 0.056 RESID 162 (T): C 175.313 175.313 174.840 0.473 RESID 162 (T): CA 62.819 62.819 64.022 -1.203 RESID 162 (T): CB 70.085 70.085 68.961 1.124 RESID 162 (T): H 7.294 7.294 8.180 -0.886 RESID 163 (K): N 123.118 123.118 120.278 2.840 RESID 163 (K): HA 4.404 4.404 4.345 0.059 RESID 163 (K): C 175.041 175.041 175.804 -0.763 RESID 163 (K): CA 55.553 55.553 55.949 -0.396 RESID 163 (K): CB 33.271 33.271 33.405 -0.134 RESID 163 (K): H 7.514 7.514 7.459 0.055 RESID 164 (K): N 118.897 118.897 119.136 -0.239 RESID 164 (K): HA 4.980 4.980 4.688 0.292 RESID 164 (K): C 177.296 177.296 175.712 1.584 RESID 164 (K): CA 53.616 53.616 54.418 -0.802 RESID 164 (K): CB 34.724 34.724 34.430 0.294 RESID 164 (K): H 8.163 8.163 8.048 0.115 RESID 165 (S): N 118.127 118.127 115.171 2.956 RESID 165 (S): HA 4.632 4.632 4.426 0.206 RESID 165 (S): C 175.533 175.533 176.032 -0.499 RESID 165 (S): CA 57.007 57.007 58.460 -1.453 RESID 165 (S): CB 65.241 65.241 64.545 0.696 RESID 165 (S): H 9.057 9.057 8.173 0.884 RESID 166 (K): N 116.351 116.351 122.284 -5.933 RESID 166 (K): HA 4.155 4.155 4.091 0.064 RESID 166 (K): C 173.900 173.900 177.504 -3.604 RESID 166 (K): CA 58.460 58.460 58.475 -0.015 RESID 166 (K): CB 31.818 31.818 32.421 -0.603 RESID 166 (K): H 7.997 7.997 8.675 -0.678 RESID 167 (G): C 173.041 173.041 173.674 -0.633 RESID 167 (G): CA 45.381 45.381 44.143 1.238 RESID 168 (N): N 117.305 117.305 115.543 1.762 RESID 168 (N): HA 4.427 4.427 4.316 0.111 RESID 168 (N): C 173.967 173.967 174.806 -0.839 RESID 168 (N): CA 54.100 54.100 53.734 0.366 RESID 168 (N): CB 37.631 37.631 37.139 0.492 RESID 168 (N): H 8.411 8.411 8.047 0.364 RESID 169 (K): N 118.275 118.275 118.019 0.256 RESID 169 (K): HA 4.544 4.544 4.400 0.144 RESID 169 (K): C 175.844 175.844 174.980 0.864 RESID 169 (K): CA 55.069 55.069 55.355 -0.285 RESID 169 (K): CB 33.756 33.756 34.718 -0.962 RESID 169 (K): H 7.526 7.526 7.560 -0.034 RESID 170 (D): N 122.866 122.866 118.076 4.790 RESID 170 (D): HA 4.662 4.662 4.923 -0.261 RESID 170 (D): C 175.922 175.922 175.014 0.908 RESID 170 (D): CA 55.069 55.069 53.221 1.848 RESID 170 (D): CB 41.506 41.506 43.532 -2.026 RESID 170 (D): H 8.422 8.422 8.468 -0.046 RESID 171 (M): N 120.149 120.149 119.413 0.736 RESID 171 (M): HA 4.617 4.617 5.083 -0.466 RESID 171 (M): C 174.393 174.393 174.939 -0.546 RESID 171 (M): CA 56.038 56.038 54.776 1.262 RESID 171 (M): CB 34.240 34.240 36.746 -2.506 RESID 171 (M): H 8.094 8.094 8.671 -0.577 RESID 172 (I): N 114.025 114.025 118.136 -4.111 RESID 172 (I): HA 4.588 4.588 4.528 0.060 RESID 172 (I): C 175.702 175.702 174.412 1.290 RESID 172 (I): CA 58.944 58.944 60.143 -1.199 RESID 172 (I): CB 41.990 41.990 39.253 2.737 RESID 172 (I): H 8.607 8.607 8.995 -0.388 RESID 173 (V): N 123.258 123.258 120.267 2.991 RESID 173 (V): HA 4.595 4.595 4.688 -0.093 RESID 173 (V): C 175.780 175.780 175.852 -0.072 RESID 173 (V): CA 62.335 62.335 61.638 0.697 RESID 173 (V): CB 32.302 32.302 32.780 -0.478 RESID 173 (V): H 8.470 8.470 8.140 0.330 RESID 174 (R): N 130.996 130.996 129.631 1.365 RESID 174 (R): HA 4.480 4.480 4.321 0.159 RESID 174 (R): C 175.870 175.870 176.330 -0.460 RESID 174 (R): CA 56.522 56.522 57.837 -1.315 RESID 174 (R): CB 31.818 31.818 30.956 0.862 RESID 174 (R): H 9.371 9.371 8.702 0.669 RESID 175 (S): N 110.900 110.900 112.150 -1.250 RESID 175 (S): HA 4.699 4.699 4.789 -0.090 RESID 175 (S): C 171.725 171.725 172.840 -1.115 RESID 175 (S): CA 57.491 57.491 56.970 0.521 RESID 175 (S): CB 64.757 64.757 65.413 -0.656 RESID 175 (S): H 7.742 7.742 7.756 -0.014 RESID 176 (F): N 117.024 117.024 122.328 -5.304 RESID 176 (F): HA 5.540 5.540 5.063 0.477 RESID 176 (F): C 172.941 172.941 173.202 -0.261 RESID 176 (F): CA 57.491 57.491 58.193 -0.702 RESID 176 (F): CB 41.990 41.990 42.405 -0.415 RESID 176 (F): H 8.234 8.234 8.462 -0.228 RESID 177 (A): N 124.428 124.428 127.275 -2.847 RESID 177 (A): HA 4.546 4.546 4.131 0.415 RESID 177 (A): C 176.337 176.337 174.042 2.295 RESID 177 (A): CA 51.678 51.678 51.396 0.282 RESID 177 (A): CB 22.130 22.130 21.923 0.207 RESID 177 (A): H 9.206 9.206 8.262 0.944 RESID 178 (V): N 114.195 114.195 118.508 -4.313 RESID 178 (V): HA 4.452 4.452 3.530 0.922 RESID 178 (V): C 175.844 175.844 174.432 1.412 RESID 178 (V): CA 61.366 61.366 62.857 -1.491 RESID 178 (V): CB 33.271 33.271 31.545 1.726 RESID 178 (V): H 7.958 7.958 7.928 0.030 RESID 179 (L): N 119.734 119.734 123.423 -3.689 RESID 179 (L): HA 4.532 4.532 4.495 0.037 RESID 179 (L): C 175.598 175.598 177.717 -2.119 RESID 179 (L): CA 53.131 53.131 54.046 -0.915 RESID 179 (L): CB 41.506 41.506 42.630 -1.124 RESID 179 (L): H 7.404 7.404 8.470 -1.066 RESID 180 (E): N 116.935 116.935 119.324 -2.389 RESID 180 (E): HA 4.277 4.277 4.588 -0.311 RESID 180 (E): C 173.913 173.913 174.746 -0.833 RESID 180 (E): CA 56.522 56.522 54.249 2.273 RESID 180 (E): CB 28.427 28.427 29.894 -1.467 RESID 180 (E): H 7.962 7.962 8.315 -0.353 RESID 181 (P): HA 4.970 4.970 4.416 0.554 RESID 181 (P): C 177.452 177.452 175.638 1.814 RESID 181 (P): CA 62.819 62.819 62.801 0.018 RESID 181 (P): CB 32.302 32.302 32.573 -0.271 RESID 182 (C): N 117.875 117.875 120.797 -2.922 RESID 182 (C): HA 4.819 4.819 4.867 -0.048 RESID 182 (C): C 172.799 172.799 174.756 -1.957 RESID 182 (C): CA 54.585 54.585 56.785 -2.200 RESID 182 (C): CB 46.350 46.350 30.169 16.181 RESID 182 (C): H 8.637 8.637 8.187 0.451 RESID 183 (A): N 124.162 124.162 123.368 0.794 RESID 183 (A): HA 4.247 4.247 4.087 0.160 RESID 183 (A): C 176.078 176.078 178.434 -2.356 RESID 183 (A): CA 51.194 51.194 52.807 -1.613 RESID 183 (A): CB 20.192 20.192 19.123 1.069 RESID 183 (A): H 8.168 8.168 8.721 -0.553 RESID 184 (L): N 120.704 120.704 119.236 1.468 RESID 184 (L): HA 4.139 4.139 3.960 0.179 RESID 184 (L): C 176.933 176.933 177.378 -0.445 RESID 184 (L): CA 57.491 57.491 57.809 -0.318 RESID 184 (L): CB 41.021 41.021 41.586 -0.565 RESID 184 (L): H 8.320 8.320 8.478 -0.158 RESID 185 (D): N 119.978 119.978 118.842 1.136 RESID 185 (D): HA 4.398 4.398 4.638 -0.240 RESID 185 (D): C 174.378 174.378 174.532 -0.154 RESID 185 (D): CA 55.553 55.553 53.851 1.702 RESID 185 (D): CB 40.053 40.053 40.863 -0.810 RESID 185 (D): H 8.586 8.586 8.342 0.244 RESID 186 (M): N 115.143 115.143 117.901 -2.758 RESID 186 (M): HA 4.820 4.820 4.868 -0.048 RESID 186 (M): C 175.365 175.365 173.509 1.856 RESID 186 (M): CA 55.069 55.069 55.042 0.027 RESID 186 (M): CB 38.599 38.599 38.101 0.498 RESID 186 (M): H 7.085 7.085 7.816 -0.731 RESID 187 (F): N 119.534 119.534 118.064 1.470 RESID 187 (F): HA 5.538 5.538 5.408 0.130 RESID 187 (F): C 177.828 177.828 177.221 0.607 RESID 187 (F): CA 57.975 57.975 57.142 0.833 RESID 187 (F): CB 43.928 43.928 42.886 1.042 RESID 187 (F): H 9.664 9.664 9.392 0.272 RESID 188 (T): N 113.981 113.981 118.107 -4.126 RESID 188 (T): HA 4.955 4.955 4.568 0.387 RESID 188 (T): C 173.317 173.317 174.655 -1.338 RESID 188 (T): CA 63.304 63.304 64.260 -0.956 RESID 188 (T): CB 70.085 70.085 69.641 0.444 RESID 188 (T): H 8.923 8.923 8.636 0.287 RESID 189 (G): N 105.991 105.991 106.912 -0.921 RESID 189 (G): C 170.234 170.234 170.925 -0.691 RESID 189 (G): CA 44.897 44.897 45.227 -0.330 RESID 189 (G): H 6.724 6.724 7.443 -0.719 RESID 190 (V): N 116.180 116.180 118.773 -2.593 RESID 190 (V): HA 4.874 4.874 4.361 0.513 RESID 190 (V): C 182.818 182.818 172.996 9.822 RESID 190 (V): CA 58.944 58.944 59.159 -0.215 RESID 190 (V): CB 35.209 35.209 35.365 -0.156 RESID 190 (V): H 8.336 8.336 8.682 -0.346 RESID 191 (E): N 125.398 125.398 125.999 -0.601 RESID 191 (E): HA 5.134 5.134 4.771 0.363 RESID 191 (E): C 174.923 174.923 174.799 0.124 RESID 191 (E): CA 53.616 53.616 54.769 -1.153 RESID 191 (E): CB 32.787 32.787 32.059 0.728 RESID 191 (E): H 9.137 9.137 8.464 0.673 RESID 192 (F): N 116.876 116.876 117.230 -0.354 RESID 192 (F): HA 5.462 5.462 5.428 0.034 RESID 192 (F): C 172.188 172.188 173.481 -1.293 RESID 192 (F): CA 56.038 56.038 56.389 -0.351 RESID 192 (F): CB 41.506 41.506 41.838 -0.332 RESID 192 (F): H 8.258 8.258 8.444 -0.186 RESID 193 (V): N 118.786 118.786 120.311 -1.525 RESID 193 (V): HA 4.759 4.759 4.467 0.292 RESID 193 (V): C 175.819 175.819 175.383 0.436 RESID 193 (V): CA 61.366 61.366 61.491 -0.125 RESID 193 (V): CB 34.240 34.240 34.309 -0.069 RESID 193 (V): H 8.480 8.480 8.139 0.341 RESID 194 (C): N 125.243 125.243 123.962 1.281 RESID 194 (C): HA 5.879 5.879 5.427 0.452 RESID 194 (C): C 174.790 174.790 174.401 0.389 RESID 194 (C): CA 51.194 51.194 58.173 -6.979 RESID 194 (C): CB 38.599 38.599 30.148 8.451 RESID 194 (C): H 9.176 9.176 9.121 0.055 RESID 195 (C): N 121.659 121.659 120.663 0.996 RESID 195 (C): HA 5.375 5.375 4.872 0.503 RESID 195 (C): C 171.582 171.582 172.640 -1.058 RESID 195 (C): CA 53.131 53.131 58.006 -4.875 RESID 195 (C): CB 45.381 45.381 30.854 14.527 RESID 195 (C): H 9.619 9.619 8.875 0.744 RESID 196 (P): HA 4.734 4.734 4.649 0.085 RESID 196 (P): C 175.373 175.373 176.314 -0.941 RESID 196 (P): CA 63.304 63.304 63.092 0.212 RESID 196 (P): CB 32.302 32.302 31.654 0.648 N HA C CA CB H RESID 135 (C): -3.477 0.648 -1.549 -1.407 18.983 -0.028 RESID 136 (Q): -0.619 -0.010 0.100 0.254 -0.449 0.695 RESID 137 (F): 4.167 0.483 1.044 -0.228 -0.389 0.398 RESID 138 (S): -0.610 0.307 -0.628 0.061 0.727 -0.029 RESID 139 (H): ----- 0.038 0.065 1.002 -0.986 0.577 RESID 140 (V): 0.727 -0.058 -0.569 0.124 0.417 -0.276 RESID 141 (N): -0.979 -0.068 0.809 0.441 -0.546 -0.001 RESID 142 (S): 1.964 -0.172 0.726 0.845 -1.440 0.403 RESID 143 (R): 2.734 -0.044 -0.790 -0.057 -0.750 0.203 RESID 144 (D): -1.622 0.054 -0.672 -0.106 -0.043 -0.038 RESID 145 (Q): -0.776 0.212 -0.148 -1.500 2.749 -0.334 RESID 146 (C): -4.891 -0.473 0.640 -1.410 13.183 -0.718 RESID 147 (N): -3.912 0.122 1.313 0.809 0.861 0.618 RESID 148 (D): 3.237 0.217 -2.913 -0.342 0.288 0.746 RESID 149 (Y): -4.962 -0.040 -0.594 -0.983 0.403 -0.068 RESID 150 (Q): -1.050 -0.249 -0.847 -0.616 -1.120 -0.244 RESID 151 (H): -0.888 -0.259 0.681 0.927 -0.270 -0.832 RESID 152 (W): -1.179 0.307 -1.259 -1.595 0.329 -1.185 RESID 153 (K): 2.911 0.081 0.613 0.023 0.060 0.414 RESID 154 (D): 1.557 -0.147 0.868 -0.119 -0.958 0.477 RESID 155 (E): 2.280 -0.082 -0.779 -0.537 -0.344 0.130 RESID 156 (A): 1.311 -0.502 -0.890 0.534 -0.333 -0.542 RESID 157 (G): -4.575 ----- 0.288 0.458 ----- -0.157 RESID 158 (K): 0.150 -0.098 0.895 -0.177 1.080 0.088 RESID 159 (Q): -1.177 -0.143 2.523 -0.808 -1.087 -0.095 RESID 160 (C): -1.562 0.315 -1.056 -6.011 6.743 0.549 RESID 161 (K): -0.724 0.070 -2.097 0.145 0.219 -0.606 RESID 162 (T): -5.601 0.056 0.473 -1.203 1.124 -0.886 RESID 163 (K): 2.840 0.059 -0.763 -0.396 -0.134 0.055 RESID 164 (K): -0.239 0.292 1.584 -0.802 0.294 0.115 RESID 165 (S): 2.956 0.206 -0.499 -1.453 0.696 0.884 RESID 166 (K): -5.933 0.064 -3.604 -0.015 -0.603 -0.678 RESID 167 (G): ----- ----- -0.633 1.238 ----- ----- RESID 168 (N): 1.762 0.111 -0.839 0.366 0.492 0.364 RESID 169 (K): 0.256 0.144 0.864 -0.285 -0.962 -0.034 RESID 170 (D): 4.790 -0.261 0.908 1.848 -2.026 -0.046 RESID 171 (M): 0.736 -0.466 -0.546 1.262 -2.506 -0.577 RESID 172 (I): -4.111 0.060 1.290 -1.199 2.737 -0.388 RESID 173 (V): 2.991 -0.093 -0.072 0.697 -0.478 0.330 RESID 174 (R): 1.365 0.159 -0.460 -1.315 0.862 0.669 RESID 175 (S): -1.250 -0.090 -1.115 0.521 -0.656 -0.014 RESID 176 (F): -5.304 0.477 -0.261 -0.702 -0.415 -0.228 RESID 177 (A): -2.847 0.415 2.295 0.282 0.207 0.944 RESID 178 (V): -4.313 0.922 1.412 -1.491 1.726 0.030 RESID 179 (L): -3.689 0.037 -2.119 -0.915 -1.124 -1.066 RESID 180 (E): -2.389 -0.311 -0.833 2.273 -1.467 -0.353 RESID 181 (P): ----- 0.554 1.814 0.018 -0.271 ----- RESID 182 (C): -2.922 -0.048 -1.957 -2.200 16.181 0.451 RESID 183 (A): 0.794 0.160 -2.356 -1.613 1.069 -0.553 RESID 184 (L): 1.468 0.179 -0.445 -0.318 -0.565 -0.158 RESID 185 (D): 1.136 -0.240 -0.154 1.702 -0.810 0.244 RESID 186 (M): -2.758 -0.048 1.856 0.027 0.498 -0.731 RESID 187 (F): 1.470 0.130 0.607 0.833 1.042 0.272 RESID 188 (T): -4.126 0.387 -1.338 -0.956 0.444 0.287 RESID 189 (G): -0.921 ----- -0.691 -0.330 ----- -0.719 RESID 190 (V): -2.593 0.513 9.822 -0.215 -0.156 -0.346 RESID 191 (E): -0.601 0.363 0.124 -1.153 0.728 0.673 RESID 192 (F): -0.354 0.034 -1.293 -0.351 -0.332 -0.186 RESID 193 (V): -1.525 0.292 0.436 -0.125 -0.069 0.341 RESID 194 (C): 1.281 0.452 0.389 -6.979 8.451 0.055 RESID 195 (C): 0.996 0.503 -1.058 -4.875 14.527 0.744 RESID 196 (P): ----- 0.085 -0.941 0.212 0.648 ----- DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 58 Average Difference: 0.666 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 66 Average Difference: -0.046 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.751 ppm Count: 62 Average Difference: 0.038 +/- 1.765 ppm DATA CS_STAT_INFO CA RMS: 1.601 ppm Count: 63 Average Difference: 0.438 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 4.428 ppm Count: 60 Average Difference: -1.275 +/- 4.276 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 60 Average Difference: 0.001 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.351 0.109 RESID 134 (A): CA 52.163 52.163 51.858 0.305 RESID 134 (A): CB 19.708 19.708 19.679 0.029 RESID 134 (A): H 7.972 7.972 7.756 0.216 RESID 135 (C): N 117.054 117.054 120.375 -3.321 RESID 135 (C): HA 5.102 5.102 4.459 0.643 RESID 135 (C): C 173.377 173.377 174.940 -1.563 RESID 135 (C): CA 57.975 57.975 59.405 -1.430 RESID 135 (C): CB 46.350 46.350 27.257 19.093 RESID 135 (C): H 8.498 8.498 8.503 -0.005 RESID 136 (Q): N 119.289 119.289 119.936 -0.647 RESID 136 (Q): HA 4.706 4.706 4.717 -0.011 RESID 136 (Q): C 174.263 174.263 174.183 0.080 RESID 136 (Q): CA 54.585 54.585 54.321 0.264 RESID 136 (Q): CB 32.302 32.302 32.694 -0.392 RESID 136 (Q): H 9.304 9.304 8.518 0.786 RESID 137 (F): N 126.361 126.361 121.879 4.482 RESID 137 (F): HA 5.178 5.178 4.748 0.430 RESID 137 (F): C 175.508 175.508 174.525 0.983 RESID 137 (F): CA 56.522 56.522 56.892 -0.371 RESID 137 (F): CB 40.537 40.537 41.008 -0.471 RESID 137 (F): H 8.930 8.930 8.576 0.354 RESID 138 (S): N 119.986 119.986 121.241 -1.255 RESID 138 (S): HA 4.331 4.331 4.157 0.174 RESID 138 (S): C 170.416 170.416 171.080 -0.664 RESID 138 (S): CA 57.007 57.007 56.296 0.711 RESID 138 (S): CB 65.241 65.241 64.194 1.047 RESID 138 (S): H 8.157 8.157 8.130 0.027 RESID 139 (H): HA 4.902 4.902 4.708 0.194 RESID 139 (H): C 173.392 173.392 172.963 0.429 RESID 139 (H): CA 55.069 55.069 53.878 1.191 RESID 139 (H): CB 31.818 31.818 32.448 -0.630 RESID 139 (H): H 8.013 8.013 7.574 0.439 RESID 140 (V): N 122.103 122.103 121.339 0.764 RESID 140 (V): HA 4.279 4.279 4.332 -0.053 RESID 140 (V): C 173.600 173.600 174.165 -0.565 RESID 140 (V): CA 61.850 61.850 61.719 0.131 RESID 140 (V): CB 34.724 34.724 34.335 0.389 RESID 140 (V): H 8.899 8.899 9.182 -0.283 RESID 141 (N): N 122.599 122.599 123.964 -1.365 RESID 141 (N): HA 5.121 5.121 5.208 -0.087 RESID 141 (N): C 174.540 174.540 173.747 0.793 RESID 141 (N): CA 52.647 52.647 52.243 0.404 RESID 141 (N): CB 41.021 41.021 41.315 -0.294 RESID 141 (N): H 8.622 8.622 8.606 0.016 RESID 142 (S): N 118.090 118.090 117.702 0.388 RESID 142 (S): HA 4.706 4.706 4.764 -0.058 RESID 142 (S): C 174.769 174.769 173.522 1.247 RESID 142 (S): CA 57.491 57.491 56.995 0.496 RESID 142 (S): CB 64.757 64.757 65.081 -0.324 RESID 142 (S): H 8.733 8.733 8.307 0.426 RESID 143 (R): N 122.211 122.211 120.386 1.825 RESID 143 (R): HA 4.265 4.265 4.323 -0.058 RESID 143 (R): C 176.454 176.454 177.053 -0.599 RESID 143 (R): CA 57.975 57.975 58.238 -0.263 RESID 143 (R): CB 29.396 29.396 30.344 -0.948 RESID 143 (R): H 8.818 8.818 8.590 0.228 RESID 144 (D): N 116.920 116.920 117.740 -0.820 RESID 144 (D): HA 4.655 4.655 4.617 0.038 RESID 144 (D): C 175.611 175.611 176.551 -0.940 RESID 144 (D): CA 54.585 54.585 54.814 -0.229 RESID 144 (D): CB 41.021 41.021 41.246 -0.225 RESID 144 (D): H 8.449 8.449 8.513 -0.064 RESID 145 (Q): N 119.023 119.023 119.594 -0.571 RESID 145 (Q): HA 4.523 4.523 4.305 0.218 RESID 145 (Q): C 174.263 174.263 174.486 -0.223 RESID 145 (Q): CA 55.069 55.069 56.746 -1.677 RESID 145 (Q): CB 30.365 30.365 27.572 2.793 RESID 145 (Q): H 7.968 7.968 8.279 -0.311 RESID 146 (C): N 120.652 120.652 125.326 -4.674 RESID 146 (C): HA 4.907 4.907 5.309 -0.402 RESID 146 (C): C 174.263 174.263 173.666 0.597 RESID 146 (C): CA 56.038 56.038 57.591 -1.553 RESID 146 (C): CB 41.021 41.021 26.703 14.318 RESID 146 (C): H 8.221 8.221 8.820 -0.599 RESID 147 (N): N 123.095 123.095 126.616 -3.521 RESID 147 (N): HA 5.168 5.168 4.982 0.186 RESID 147 (N): C 174.574 174.574 173.865 0.709 RESID 147 (N): CA 52.647 52.647 52.062 0.585 RESID 147 (N): CB 43.928 43.928 41.922 2.006 RESID 147 (N): H 9.126 9.126 8.477 0.649 RESID 148 (D): N 121.585 121.585 118.853 2.732 RESID 148 (D): HA 5.141 5.141 4.994 0.147 RESID 148 (D): C 174.302 174.302 177.284 -2.982 RESID 148 (D): CA 53.616 53.616 53.747 -0.131 RESID 148 (D): CB 41.990 41.990 42.004 -0.014 RESID 148 (D): H 9.053 9.053 8.350 0.703 RESID 149 (Y): N 118.208 118.208 122.775 -4.567 RESID 149 (Y): HA 4.257 4.257 4.262 -0.005 RESID 149 (Y): C 176.830 176.830 177.830 -1.000 RESID 149 (Y): CA 63.304 63.304 63.809 -0.505 RESID 149 (Y): CB 39.568 39.568 39.075 0.493 RESID 149 (Y): H 9.149 9.149 9.195 -0.046 RESID 150 (Q): N 117.068 117.068 117.434 -0.366 RESID 150 (Q): HA 3.743 3.743 3.984 -0.241 RESID 150 (Q): C 177.504 177.504 178.366 -0.862 RESID 150 (Q): CA 58.944 58.944 59.711 -0.767 RESID 150 (Q): CB 27.458 27.458 28.347 -0.889 RESID 150 (Q): H 8.493 8.493 9.105 -0.612 RESID 151 (H): N 118.964 118.964 118.960 0.004 RESID 151 (H): HA 3.968 3.968 4.073 -0.105 RESID 151 (H): C 178.398 178.398 177.488 0.910 RESID 151 (H): CA 59.913 59.913 58.542 1.371 RESID 151 (H): CB 28.912 28.912 29.727 -0.814 RESID 151 (H): H 8.382 8.382 8.553 -0.171 RESID 152 (W): N 119.208 119.208 119.997 -0.789 RESID 152 (W): HA 4.593 4.593 4.329 0.264 RESID 152 (W): C 177.283 177.283 178.279 -0.996 RESID 152 (W): CA 58.460 58.460 59.930 -1.470 RESID 152 (W): CB 29.880 29.880 29.616 0.264 RESID 152 (W): H 7.639 7.639 8.834 -1.195 RESID 153 (K): N 122.259 122.259 119.298 2.961 RESID 153 (K): HA 2.568 2.568 2.464 0.104 RESID 153 (K): C 179.409 179.409 178.738 0.671 RESID 153 (K): CA 59.428 59.428 59.385 0.043 RESID 153 (K): CB 31.818 31.818 31.817 0.001 RESID 153 (K): H 8.469 8.469 8.109 0.360 RESID 154 (D): N 120.289 120.289 118.902 1.387 RESID 154 (D): HA 4.184 4.184 4.337 -0.153 RESID 154 (D): C 179.046 179.046 178.156 0.890 RESID 154 (D): CA 57.007 57.007 57.253 -0.246 RESID 154 (D): CB 39.568 39.568 40.543 -0.975 RESID 154 (D): H 8.097 8.097 7.681 0.416 RESID 155 (E): N 123.229 123.229 120.817 2.412 RESID 155 (E): HA 3.825 3.825 3.893 -0.068 RESID 155 (E): C 177.841 177.841 178.603 -0.762 RESID 155 (E): CA 58.944 58.944 59.468 -0.524 RESID 155 (E): CB 29.396 29.396 29.779 -0.383 RESID 155 (E): H 8.264 8.264 8.136 0.128 RESID 156 (A): N 121.555 121.555 120.241 1.314 RESID 156 (A): HA 2.681 2.681 3.180 -0.499 RESID 156 (A): C 178.190 178.190 179.066 -0.876 RESID 156 (A): CA 55.069 55.069 54.548 0.521 RESID 156 (A): CB 17.286 17.286 17.616 -0.330 RESID 156 (A): H 8.086 8.086 8.633 -0.547 RESID 157 (G): N 101.908 101.908 106.481 -4.573 RESID 157 (G): C 176.493 176.493 176.207 0.286 RESID 157 (G): CA 47.319 47.319 46.879 0.440 RESID 157 (G): H 7.258 7.258 7.413 -0.155 RESID 158 (K): N 122.644 122.644 122.479 0.165 RESID 158 (K): HA 3.822 3.822 3.924 -0.102 RESID 158 (K): C 179.681 179.681 178.796 0.885 RESID 158 (K): CA 59.428 59.428 59.592 -0.164 RESID 158 (K): CB 33.271 33.271 32.191 1.080 RESID 158 (K): H 7.926 7.926 7.842 0.084 RESID 159 (Q): N 118.097 118.097 119.309 -1.212 RESID 159 (Q): HA 3.901 3.901 4.043 -0.142 RESID 159 (Q): C 180.679 180.679 178.156 2.523 RESID 159 (Q): CA 58.460 58.460 59.261 -0.801 RESID 159 (Q): CB 27.458 27.458 28.537 -1.079 RESID 159 (Q): H 8.385 8.385 8.482 -0.097 RESID 160 (C): N 116.111 116.111 117.719 -1.608 RESID 160 (C): HA 4.675 4.675 4.359 0.316 RESID 160 (C): C 175.806 175.806 176.878 -1.072 RESID 160 (C): CA 55.069 55.069 61.102 -6.033 RESID 160 (C): CB 33.271 33.271 26.534 6.737 RESID 160 (C): H 8.235 8.235 7.691 0.544 RESID 161 (K): N 117.831 117.831 118.843 -1.012 RESID 161 (K): HA 4.265 4.265 4.131 0.134 RESID 161 (K): C 176.998 176.998 179.059 -2.061 RESID 161 (K): CA 58.944 58.944 58.938 0.006 RESID 161 (K): CB 32.302 32.302 32.234 0.068 RESID 161 (K): H 7.562 7.562 8.106 -0.544 RESID 162 (T): N 107.472 107.472 112.378 -4.906 RESID 162 (T): HA 4.183 4.183 4.070 0.113 RESID 162 (T): C 175.313 175.313 174.865 0.448 RESID 162 (T): CA 62.819 62.819 64.516 -1.697 RESID 162 (T): CB 70.085 70.085 69.065 1.020 RESID 162 (T): H 7.294 7.294 8.151 -0.857 RESID 163 (K): N 123.118 123.118 120.902 2.216 RESID 163 (K): HA 4.404 4.404 4.319 0.085 RESID 163 (K): C 175.041 175.041 175.420 -0.379 RESID 163 (K): CA 55.553 55.553 56.421 -0.868 RESID 163 (K): CB 33.271 33.271 33.414 -0.143 RESID 163 (K): H 7.514 7.514 7.522 -0.008 RESID 164 (K): N 118.897 118.897 119.296 -0.399 RESID 164 (K): HA 4.980 4.980 4.593 0.387 RESID 164 (K): C 177.296 177.296 175.066 2.230 RESID 164 (K): CA 53.616 53.616 54.753 -1.137 RESID 164 (K): CB 34.724 34.724 34.277 0.447 RESID 164 (K): H 8.163 8.163 8.025 0.138 RESID 165 (S): N 118.127 118.127 114.516 3.611 RESID 165 (S): HA 4.632 4.632 4.361 0.271 RESID 165 (S): C 175.533 175.533 176.005 -0.472 RESID 165 (S): CA 57.007 57.007 57.801 -0.794 RESID 165 (S): CB 65.241 65.241 64.332 0.909 RESID 165 (S): H 9.057 9.057 8.381 0.676 RESID 166 (K): N 116.351 116.351 121.821 -5.470 RESID 166 (K): HA 4.155 4.155 4.166 -0.011 RESID 166 (K): C 173.900 173.900 177.468 -3.568 RESID 166 (K): CA 58.460 58.460 58.085 0.375 RESID 166 (K): CB 31.818 31.818 32.047 -0.229 RESID 166 (K): H 7.997 7.997 8.626 -0.629 RESID 167 (G): C 173.041 173.041 173.771 -0.730 RESID 167 (G): CA 45.381 45.381 44.107 1.274 RESID 168 (N): N 117.305 117.305 116.062 1.243 RESID 168 (N): HA 4.427 4.427 4.182 0.245 RESID 168 (N): C 173.967 173.967 174.252 -0.285 RESID 168 (N): CA 54.100 54.100 53.997 0.103 RESID 168 (N): CB 37.631 37.631 37.482 0.149 RESID 168 (N): H 8.411 8.411 7.842 0.569 RESID 169 (K): N 118.275 118.275 117.582 0.693 RESID 169 (K): HA 4.544 4.544 4.251 0.293 RESID 169 (K): C 175.844 175.844 174.826 1.018 RESID 169 (K): CA 55.069 55.069 56.006 -0.937 RESID 169 (K): CB 33.756 33.756 34.053 -0.297 RESID 169 (K): H 7.526 7.526 7.625 -0.099 RESID 170 (D): N 122.866 122.866 117.579 5.287 RESID 170 (D): HA 4.662 4.662 4.976 -0.314 RESID 170 (D): C 175.922 175.922 174.921 1.001 RESID 170 (D): CA 55.069 55.069 53.014 2.055 RESID 170 (D): CB 41.506 41.506 43.626 -2.120 RESID 170 (D): H 8.422 8.422 8.394 0.028 RESID 171 (M): N 120.149 120.149 119.200 0.949 RESID 171 (M): HA 4.617 4.617 5.079 -0.462 RESID 171 (M): C 174.393 174.393 174.914 -0.521 RESID 171 (M): CA 56.038 56.038 54.822 1.216 RESID 171 (M): CB 34.240 34.240 36.863 -2.623 RESID 171 (M): H 8.094 8.094 8.681 -0.587 RESID 172 (I): N 114.025 114.025 117.819 -3.794 RESID 172 (I): HA 4.588 4.588 4.537 0.051 RESID 172 (I): C 175.702 175.702 174.395 1.307 RESID 172 (I): CA 58.944 58.944 59.900 -0.956 RESID 172 (I): CB 41.990 41.990 39.233 2.757 RESID 172 (I): H 8.607 8.607 8.931 -0.324 RESID 173 (V): N 123.258 123.258 120.294 2.964 RESID 173 (V): HA 4.595 4.595 4.692 -0.098 RESID 173 (V): C 175.780 175.780 175.873 -0.093 RESID 173 (V): CA 62.335 62.335 61.625 0.710 RESID 173 (V): CB 32.302 32.302 32.753 -0.451 RESID 173 (V): H 8.470 8.470 8.142 0.328 RESID 174 (R): N 130.996 130.996 129.755 1.241 RESID 174 (R): HA 4.480 4.480 4.321 0.159 RESID 174 (R): C 175.870 175.870 176.145 -0.275 RESID 174 (R): CA 56.522 56.522 57.741 -1.219 RESID 174 (R): CB 31.818 31.818 31.047 0.771 RESID 174 (R): H 9.371 9.371 8.717 0.654 RESID 175 (S): N 110.900 110.900 112.517 -1.617 RESID 175 (S): HA 4.699 4.699 4.831 -0.132 RESID 175 (S): C 171.725 171.725 172.857 -1.132 RESID 175 (S): CA 57.491 57.491 56.952 0.539 RESID 175 (S): CB 64.757 64.757 64.993 -0.236 RESID 175 (S): H 7.742 7.742 7.813 -0.071 RESID 176 (F): N 117.024 117.024 121.526 -4.502 RESID 176 (F): HA 5.540 5.540 5.100 0.440 RESID 176 (F): C 172.941 172.941 173.109 -0.168 RESID 176 (F): CA 57.491 57.491 58.285 -0.794 RESID 176 (F): CB 41.990 41.990 42.356 -0.366 RESID 176 (F): H 8.234 8.234 8.539 -0.305 RESID 177 (A): N 124.428 124.428 127.343 -2.915 RESID 177 (A): HA 4.546 4.546 4.126 0.420 RESID 177 (A): C 176.337 176.337 174.372 1.965 RESID 177 (A): CA 51.678 51.678 51.380 0.298 RESID 177 (A): CB 22.130 22.130 22.129 0.001 RESID 177 (A): H 9.206 9.206 8.292 0.914 RESID 178 (V): N 114.195 114.195 118.566 -4.371 RESID 178 (V): HA 4.452 4.452 3.518 0.934 RESID 178 (V): C 175.844 175.844 174.348 1.496 RESID 178 (V): CA 61.366 61.366 62.925 -1.560 RESID 178 (V): CB 33.271 33.271 31.509 1.762 RESID 178 (V): H 7.958 7.958 7.961 -0.003 RESID 179 (L): N 119.734 119.734 123.744 -4.010 RESID 179 (L): HA 4.532 4.532 4.494 0.038 RESID 179 (L): C 175.598 175.598 177.705 -2.107 RESID 179 (L): CA 53.131 53.131 53.991 -0.860 RESID 179 (L): CB 41.506 41.506 42.649 -1.143 RESID 179 (L): H 7.404 7.404 8.420 -1.016 RESID 180 (E): N 116.935 116.935 119.337 -2.402 RESID 180 (E): HA 4.277 4.277 4.591 -0.314 RESID 180 (E): C 173.913 173.913 174.746 -0.833 RESID 180 (E): CA 56.522 56.522 54.239 2.283 RESID 180 (E): CB 28.427 28.427 29.902 -1.475 RESID 180 (E): H 7.962 7.962 8.314 -0.352 RESID 181 (P): HA 4.970 4.970 4.428 0.542 RESID 181 (P): C 177.452 177.452 175.643 1.809 RESID 181 (P): CA 62.819 62.819 62.805 0.014 RESID 181 (P): CB 32.302 32.302 32.580 -0.278 RESID 182 (C): N 117.875 117.875 120.767 -2.892 RESID 182 (C): HA 4.819 4.819 4.870 -0.051 RESID 182 (C): C 172.799 172.799 174.748 -1.949 RESID 182 (C): CA 54.585 54.585 56.786 -2.201 RESID 182 (C): CB 46.350 46.350 30.178 16.172 RESID 182 (C): H 8.637 8.637 8.196 0.441 RESID 183 (A): N 124.162 124.162 123.375 0.787 RESID 183 (A): HA 4.247 4.247 4.089 0.158 RESID 183 (A): C 176.078 176.078 178.429 -2.351 RESID 183 (A): CA 51.194 51.194 52.814 -1.620 RESID 183 (A): CB 20.192 20.192 19.130 1.062 RESID 183 (A): H 8.168 8.168 8.725 -0.557 RESID 184 (L): N 120.704 120.704 119.418 1.286 RESID 184 (L): HA 4.139 4.139 3.987 0.152 RESID 184 (L): C 176.933 176.933 176.868 0.065 RESID 184 (L): CA 57.491 57.491 57.710 -0.219 RESID 184 (L): CB 41.021 41.021 41.468 -0.447 RESID 184 (L): H 8.320 8.320 8.539 -0.219 RESID 185 (D): N 119.978 119.978 115.887 4.091 RESID 185 (D): HA 4.398 4.398 4.599 -0.201 RESID 185 (D): C 174.378 174.378 174.693 -0.315 RESID 185 (D): CA 55.553 55.553 53.265 2.288 RESID 185 (D): CB 40.053 40.053 39.487 0.566 RESID 185 (D): H 8.586 8.586 8.334 0.252 RESID 186 (M): N 115.143 115.143 117.500 -2.357 RESID 186 (M): HA 4.820 4.820 4.855 -0.035 RESID 186 (M): C 175.365 175.365 173.394 1.971 RESID 186 (M): CA 55.069 55.069 55.400 -0.331 RESID 186 (M): CB 38.599 38.599 38.372 0.227 RESID 186 (M): H 7.085 7.085 7.836 -0.751 RESID 187 (F): N 119.534 119.534 117.664 1.870 RESID 187 (F): HA 5.538 5.538 5.433 0.105 RESID 187 (F): C 177.828 177.828 176.938 0.890 RESID 187 (F): CA 57.975 57.975 57.170 0.805 RESID 187 (F): CB 43.928 43.928 42.692 1.236 RESID 187 (F): H 9.664 9.664 9.363 0.301 RESID 188 (T): N 113.981 113.981 117.460 -3.479 RESID 188 (T): HA 4.955 4.955 4.589 0.366 RESID 188 (T): C 173.317 173.317 174.765 -1.448 RESID 188 (T): CA 63.304 63.304 63.574 -0.270 RESID 188 (T): CB 70.085 70.085 69.665 0.420 RESID 188 (T): H 8.923 8.923 8.583 0.340 RESID 189 (G): N 105.991 105.991 106.288 -0.297 RESID 189 (G): C 170.234 170.234 170.778 -0.544 RESID 189 (G): CA 44.897 44.897 45.171 -0.274 RESID 189 (G): H 6.724 6.724 7.414 -0.690 RESID 190 (V): N 116.180 116.180 118.397 -2.217 RESID 190 (V): HA 4.874 4.874 4.298 0.576 RESID 190 (V): C 182.818 182.818 172.828 9.990 RESID 190 (V): CA 58.944 58.944 59.243 -0.299 RESID 190 (V): CB 35.209 35.209 34.941 0.268 RESID 190 (V): H 8.336 8.336 8.688 -0.352 RESID 191 (E): N 125.398 125.398 125.357 0.041 RESID 191 (E): HA 5.134 5.134 4.809 0.325 RESID 191 (E): C 174.923 174.923 174.960 -0.037 RESID 191 (E): CA 53.616 53.616 54.848 -1.232 RESID 191 (E): CB 32.787 32.787 32.216 0.571 RESID 191 (E): H 9.137 9.137 8.441 0.696 RESID 192 (F): N 116.876 116.876 117.310 -0.434 RESID 192 (F): HA 5.462 5.462 5.429 0.033 RESID 192 (F): C 172.188 172.188 173.482 -1.294 RESID 192 (F): CA 56.038 56.038 56.348 -0.310 RESID 192 (F): CB 41.506 41.506 41.852 -0.346 RESID 192 (F): H 8.258 8.258 8.441 -0.183 RESID 193 (V): N 118.786 118.786 120.265 -1.479 RESID 193 (V): HA 4.759 4.759 4.472 0.287 RESID 193 (V): C 175.819 175.819 175.391 0.428 RESID 193 (V): CA 61.366 61.366 61.488 -0.122 RESID 193 (V): CB 34.240 34.240 34.326 -0.086 RESID 193 (V): H 8.480 8.480 8.127 0.353 RESID 194 (C): N 125.243 125.243 123.903 1.340 RESID 194 (C): HA 5.879 5.879 5.428 0.451 RESID 194 (C): C 174.790 174.790 174.398 0.392 RESID 194 (C): CA 51.194 51.194 58.168 -6.974 RESID 194 (C): CB 38.599 38.599 30.160 8.439 RESID 194 (C): H 9.176 9.176 9.129 0.047 RESID 195 (C): N 121.659 121.659 120.620 1.039 RESID 195 (C): HA 5.375 5.375 4.873 0.502 RESID 195 (C): C 171.582 171.582 172.643 -1.061 RESID 195 (C): CA 53.131 53.131 57.980 -4.849 RESID 195 (C): CB 45.381 45.381 30.861 14.520 RESID 195 (C): H 9.619 9.619 8.875 0.744 RESID 196 (P): HA 4.734 4.734 4.652 0.082 RESID 196 (P): C 175.373 175.373 176.349 -0.976 RESID 196 (P): CA 63.304 63.304 63.110 0.194 RESID 196 (P): CB 32.302 32.302 31.704 0.598 N HA C CA CB H RESID 135 (C): -3.321 0.643 -1.563 -1.430 19.093 -0.005 RESID 136 (Q): -0.647 -0.011 0.080 0.264 -0.392 0.786 RESID 137 (F): 4.482 0.430 0.983 -0.371 -0.471 0.354 RESID 138 (S): -1.255 0.174 -0.664 0.711 1.047 0.027 RESID 139 (H): ----- 0.194 0.429 1.191 -0.630 0.439 RESID 140 (V): 0.764 -0.053 -0.565 0.131 0.389 -0.283 RESID 141 (N): -1.365 -0.087 0.793 0.404 -0.294 0.016 RESID 142 (S): 0.388 -0.058 1.247 0.496 -0.324 0.426 RESID 143 (R): 1.825 -0.058 -0.599 -0.263 -0.948 0.228 RESID 144 (D): -0.820 0.038 -0.940 -0.229 -0.225 -0.064 RESID 145 (Q): -0.571 0.218 -0.223 -1.677 2.793 -0.311 RESID 146 (C): -4.674 -0.402 0.597 -1.553 14.318 -0.599 RESID 147 (N): -3.521 0.186 0.709 0.585 2.006 0.649 RESID 148 (D): 2.732 0.147 -2.982 -0.131 -0.014 0.703 RESID 149 (Y): -4.567 -0.005 -1.000 -0.505 0.493 -0.046 RESID 150 (Q): -0.366 -0.241 -0.862 -0.767 -0.889 -0.612 RESID 151 (H): 0.004 -0.105 0.910 1.371 -0.814 -0.171 RESID 152 (W): -0.789 0.264 -0.996 -1.470 0.264 -1.195 RESID 153 (K): 2.961 0.104 0.671 0.043 0.001 0.360 RESID 154 (D): 1.387 -0.153 0.890 -0.246 -0.975 0.416 RESID 155 (E): 2.412 -0.068 -0.762 -0.524 -0.383 0.128 RESID 156 (A): 1.314 -0.499 -0.876 0.521 -0.330 -0.547 RESID 157 (G): -4.573 ----- 0.286 0.440 ----- -0.155 RESID 158 (K): 0.165 -0.102 0.885 -0.164 1.080 0.084 RESID 159 (Q): -1.212 -0.142 2.523 -0.801 -1.079 -0.097 RESID 160 (C): -1.608 0.316 -1.072 -6.033 6.737 0.544 RESID 161 (K): -1.012 0.134 -2.061 0.006 0.068 -0.544 RESID 162 (T): -4.906 0.113 0.448 -1.697 1.020 -0.857 RESID 163 (K): 2.216 0.085 -0.379 -0.868 -0.143 -0.008 RESID 164 (K): -0.399 0.387 2.230 -1.137 0.447 0.138 RESID 165 (S): 3.611 0.271 -0.472 -0.794 0.909 0.676 RESID 166 (K): -5.470 -0.011 -3.568 0.375 -0.229 -0.629 RESID 167 (G): ----- ----- -0.730 1.274 ----- ----- RESID 168 (N): 1.243 0.245 -0.285 0.103 0.149 0.569 RESID 169 (K): 0.693 0.293 1.018 -0.937 -0.297 -0.099 RESID 170 (D): 5.287 -0.314 1.001 2.055 -2.120 0.028 RESID 171 (M): 0.949 -0.462 -0.521 1.216 -2.623 -0.587 RESID 172 (I): -3.794 0.051 1.307 -0.956 2.757 -0.324 RESID 173 (V): 2.964 -0.098 -0.093 0.710 -0.451 0.328 RESID 174 (R): 1.241 0.159 -0.275 -1.219 0.771 0.654 RESID 175 (S): -1.617 -0.132 -1.132 0.539 -0.236 -0.071 RESID 176 (F): -4.502 0.440 -0.168 -0.794 -0.366 -0.305 RESID 177 (A): -2.915 0.420 1.965 0.298 0.001 0.914 RESID 178 (V): -4.371 0.934 1.496 -1.560 1.762 -0.003 RESID 179 (L): -4.010 0.038 -2.107 -0.860 -1.143 -1.016 RESID 180 (E): -2.402 -0.314 -0.833 2.283 -1.475 -0.352 RESID 181 (P): ----- 0.542 1.809 0.014 -0.278 ----- RESID 182 (C): -2.892 -0.051 -1.949 -2.201 16.172 0.441 RESID 183 (A): 0.787 0.158 -2.351 -1.620 1.062 -0.557 RESID 184 (L): 1.286 0.152 0.065 -0.219 -0.447 -0.219 RESID 185 (D): 4.091 -0.201 -0.315 2.288 0.566 0.252 RESID 186 (M): -2.357 -0.035 1.971 -0.331 0.227 -0.751 RESID 187 (F): 1.870 0.105 0.890 0.805 1.236 0.301 RESID 188 (T): -3.479 0.366 -1.448 -0.270 0.420 0.340 RESID 189 (G): -0.297 ----- -0.544 -0.274 ----- -0.690 RESID 190 (V): -2.217 0.576 9.990 -0.299 0.268 -0.352 RESID 191 (E): 0.041 0.325 -0.037 -1.232 0.571 0.696 RESID 192 (F): -0.434 0.033 -1.294 -0.310 -0.346 -0.183 RESID 193 (V): -1.479 0.287 0.428 -0.122 -0.086 0.353 RESID 194 (C): 1.340 0.451 0.392 -6.974 8.439 0.047 RESID 195 (C): 1.039 0.502 -1.061 -4.849 14.520 0.744 RESID 196 (P): ----- 0.082 -0.976 0.194 0.598 ----- DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 58 Average Difference: 0.530 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 66 Average Difference: -0.052 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.776 ppm Count: 62 Average Difference: -0.005 +/- 1.790 ppm DATA CS_STAT_INFO CA RMS: 1.628 ppm Count: 63 Average Difference: 0.430 +/- 1.583 ppm DATA CS_STAT_INFO CB RMS: 4.494 ppm Count: 60 Average Difference: -1.370 +/- 4.317 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 60 Average Difference: -0.004 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.361 0.099 RESID 134 (A): CA 52.163 52.163 52.075 0.088 RESID 134 (A): CB 19.708 19.708 19.646 0.062 RESID 134 (A): H 7.972 7.972 7.862 0.110 RESID 135 (C): N 117.054 117.054 119.282 -2.228 RESID 135 (C): HA 5.102 5.102 4.374 0.728 RESID 135 (C): C 173.377 173.377 175.008 -1.631 RESID 135 (C): CA 57.975 57.975 59.502 -1.527 RESID 135 (C): CB 46.350 46.350 27.157 19.193 RESID 135 (C): H 8.498 8.498 8.479 0.019 RESID 136 (Q): N 119.289 119.289 119.844 -0.555 RESID 136 (Q): HA 4.706 4.706 4.752 -0.046 RESID 136 (Q): C 174.263 174.263 174.170 0.093 RESID 136 (Q): CA 54.585 54.585 54.406 0.179 RESID 136 (Q): CB 32.302 32.302 32.475 -0.173 RESID 136 (Q): H 9.304 9.304 8.708 0.596 RESID 137 (F): N 126.361 126.361 122.367 3.994 RESID 137 (F): HA 5.178 5.178 4.779 0.399 RESID 137 (F): C 175.508 175.508 174.472 1.036 RESID 137 (F): CA 56.522 56.522 56.525 -0.003 RESID 137 (F): CB 40.537 40.537 41.061 -0.524 RESID 137 (F): H 8.930 8.930 8.577 0.353 RESID 138 (S): N 119.986 119.986 120.369 -0.383 RESID 138 (S): HA 4.331 4.331 4.034 0.297 RESID 138 (S): C 170.416 170.416 171.099 -0.683 RESID 138 (S): CA 57.007 57.007 56.940 0.067 RESID 138 (S): CB 65.241 65.241 64.202 1.039 RESID 138 (S): H 8.157 8.157 8.024 0.133 RESID 139 (H): HA 4.902 4.902 4.839 0.063 RESID 139 (H): C 173.392 173.392 173.318 0.074 RESID 139 (H): CA 55.069 55.069 54.071 0.998 RESID 139 (H): CB 31.818 31.818 32.988 -1.170 RESID 139 (H): H 8.013 8.013 7.455 0.558 RESID 140 (V): N 122.103 122.103 121.507 0.596 RESID 140 (V): HA 4.279 4.279 4.377 -0.098 RESID 140 (V): C 173.600 173.600 174.187 -0.587 RESID 140 (V): CA 61.850 61.850 61.342 0.508 RESID 140 (V): CB 34.724 34.724 33.570 1.154 RESID 140 (V): H 8.899 8.899 9.164 -0.265 RESID 141 (N): N 122.599 122.599 123.920 -1.321 RESID 141 (N): HA 5.121 5.121 5.201 -0.080 RESID 141 (N): C 174.540 174.540 173.717 0.823 RESID 141 (N): CA 52.647 52.647 52.353 0.294 RESID 141 (N): CB 41.021 41.021 41.411 -0.390 RESID 141 (N): H 8.622 8.622 8.680 -0.058 RESID 142 (S): N 118.090 118.090 116.400 1.690 RESID 142 (S): HA 4.706 4.706 4.828 -0.122 RESID 142 (S): C 174.769 174.769 174.234 0.535 RESID 142 (S): CA 57.491 57.491 56.942 0.549 RESID 142 (S): CB 64.757 64.757 66.101 -1.344 RESID 142 (S): H 8.733 8.733 8.347 0.386 RESID 143 (R): N 122.211 122.211 120.702 1.509 RESID 143 (R): HA 4.265 4.265 4.243 0.022 RESID 143 (R): C 176.454 176.454 177.036 -0.582 RESID 143 (R): CA 57.975 57.975 58.355 -0.380 RESID 143 (R): CB 29.396 29.396 30.252 -0.856 RESID 143 (R): H 8.818 8.818 8.717 0.101 RESID 144 (D): N 116.920 116.920 118.065 -1.145 RESID 144 (D): HA 4.655 4.655 4.627 0.028 RESID 144 (D): C 175.611 175.611 176.511 -0.900 RESID 144 (D): CA 54.585 54.585 54.710 -0.125 RESID 144 (D): CB 41.021 41.021 41.098 -0.077 RESID 144 (D): H 8.449 8.449 8.558 -0.109 RESID 145 (Q): N 119.023 119.023 119.707 -0.684 RESID 145 (Q): HA 4.523 4.523 4.301 0.222 RESID 145 (Q): C 174.263 174.263 174.503 -0.240 RESID 145 (Q): CA 55.069 55.069 56.730 -1.661 RESID 145 (Q): CB 30.365 30.365 27.564 2.801 RESID 145 (Q): H 7.968 7.968 8.307 -0.339 RESID 146 (C): N 120.652 120.652 125.332 -4.680 RESID 146 (C): HA 4.907 4.907 5.307 -0.400 RESID 146 (C): C 174.263 174.263 173.670 0.593 RESID 146 (C): CA 56.038 56.038 57.590 -1.552 RESID 146 (C): CB 41.021 41.021 26.696 14.325 RESID 146 (C): H 8.221 8.221 8.816 -0.595 RESID 147 (N): N 123.095 123.095 126.605 -3.510 RESID 147 (N): HA 5.168 5.168 4.981 0.187 RESID 147 (N): C 174.574 174.574 173.859 0.715 RESID 147 (N): CA 52.647 52.647 52.058 0.589 RESID 147 (N): CB 43.928 43.928 41.913 2.015 RESID 147 (N): H 9.126 9.126 8.470 0.656 RESID 148 (D): N 121.585 121.585 118.856 2.729 RESID 148 (D): HA 5.141 5.141 4.996 0.145 RESID 148 (D): C 174.302 174.302 177.306 -3.004 RESID 148 (D): CA 53.616 53.616 53.748 -0.132 RESID 148 (D): CB 41.990 41.990 42.021 -0.031 RESID 148 (D): H 9.053 9.053 8.348 0.705 RESID 149 (Y): N 118.208 118.208 122.925 -4.717 RESID 149 (Y): HA 4.257 4.257 4.252 0.005 RESID 149 (Y): C 176.830 176.830 177.787 -0.957 RESID 149 (Y): CA 63.304 63.304 63.772 -0.468 RESID 149 (Y): CB 39.568 39.568 39.058 0.510 RESID 149 (Y): H 9.149 9.149 9.204 -0.055 RESID 150 (Q): N 117.068 117.068 117.393 -0.325 RESID 150 (Q): HA 3.743 3.743 3.974 -0.231 RESID 150 (Q): C 177.504 177.504 178.351 -0.847 RESID 150 (Q): CA 58.944 58.944 59.697 -0.753 RESID 150 (Q): CB 27.458 27.458 28.348 -0.890 RESID 150 (Q): H 8.493 8.493 9.105 -0.612 RESID 151 (H): N 118.964 118.964 118.984 -0.020 RESID 151 (H): HA 3.968 3.968 4.072 -0.104 RESID 151 (H): C 178.398 178.398 177.492 0.906 RESID 151 (H): CA 59.913 59.913 58.533 1.380 RESID 151 (H): CB 28.912 28.912 29.727 -0.815 RESID 151 (H): H 8.382 8.382 8.539 -0.157 RESID 152 (W): N 119.208 119.208 120.023 -0.815 RESID 152 (W): HA 4.593 4.593 4.333 0.260 RESID 152 (W): C 177.283 177.283 178.287 -1.004 RESID 152 (W): CA 58.460 58.460 59.934 -1.474 RESID 152 (W): CB 29.880 29.880 29.618 0.262 RESID 152 (W): H 7.639 7.639 8.832 -1.193 RESID 153 (K): N 122.259 122.259 119.278 2.981 RESID 153 (K): HA 2.568 2.568 2.489 0.079 RESID 153 (K): C 179.409 179.409 178.741 0.668 RESID 153 (K): CA 59.428 59.428 59.392 0.036 RESID 153 (K): CB 31.818 31.818 31.805 0.013 RESID 153 (K): H 8.469 8.469 8.041 0.428 RESID 154 (D): N 120.289 120.289 118.902 1.387 RESID 154 (D): HA 4.184 4.184 4.326 -0.142 RESID 154 (D): C 179.046 179.046 178.165 0.881 RESID 154 (D): CA 57.007 57.007 57.307 -0.300 RESID 154 (D): CB 39.568 39.568 40.554 -0.986 RESID 154 (D): H 8.097 8.097 7.669 0.428 RESID 155 (E): N 123.229 123.229 120.784 2.445 RESID 155 (E): HA 3.825 3.825 3.896 -0.071 RESID 155 (E): C 177.841 177.841 178.605 -0.764 RESID 155 (E): CA 58.944 58.944 59.454 -0.510 RESID 155 (E): CB 29.396 29.396 29.784 -0.388 RESID 155 (E): H 8.264 8.264 8.116 0.148 RESID 156 (A): N 121.555 121.555 120.219 1.336 RESID 156 (A): HA 2.681 2.681 3.189 -0.508 RESID 156 (A): C 178.190 178.190 179.072 -0.882 RESID 156 (A): CA 55.069 55.069 54.519 0.550 RESID 156 (A): CB 17.286 17.286 17.619 -0.333 RESID 156 (A): H 8.086 8.086 8.637 -0.551 RESID 157 (G): N 101.908 101.908 106.497 -4.589 RESID 157 (G): C 176.493 176.493 176.192 0.301 RESID 157 (G): CA 47.319 47.319 46.856 0.463 RESID 157 (G): H 7.258 7.258 7.413 -0.155 RESID 158 (K): N 122.644 122.644 122.489 0.155 RESID 158 (K): HA 3.822 3.822 3.921 -0.099 RESID 158 (K): C 179.681 179.681 178.811 0.870 RESID 158 (K): CA 59.428 59.428 59.592 -0.164 RESID 158 (K): CB 33.271 33.271 32.189 1.082 RESID 158 (K): H 7.926 7.926 7.839 0.087 RESID 159 (Q): N 118.097 118.097 119.292 -1.195 RESID 159 (Q): HA 3.901 3.901 4.047 -0.146 RESID 159 (Q): C 180.679 180.679 178.136 2.543 RESID 159 (Q): CA 58.460 58.460 59.256 -0.796 RESID 159 (Q): CB 27.458 27.458 28.550 -1.092 RESID 159 (Q): H 8.385 8.385 8.459 -0.074 RESID 160 (C): N 116.111 116.111 117.759 -1.648 RESID 160 (C): HA 4.675 4.675 4.360 0.315 RESID 160 (C): C 175.806 175.806 176.884 -1.078 RESID 160 (C): CA 55.069 55.069 61.097 -6.028 RESID 160 (C): CB 33.271 33.271 26.528 6.743 RESID 160 (C): H 8.235 8.235 7.680 0.555 RESID 161 (K): N 117.831 117.831 118.761 -0.930 RESID 161 (K): HA 4.265 4.265 4.194 0.071 RESID 161 (K): C 176.998 176.998 178.991 -1.993 RESID 161 (K): CA 58.944 58.944 58.795 0.149 RESID 161 (K): CB 32.302 32.302 32.257 0.045 RESID 161 (K): H 7.562 7.562 8.159 -0.597 RESID 162 (T): N 107.472 107.472 112.618 -5.146 RESID 162 (T): HA 4.183 4.183 4.150 0.033 RESID 162 (T): C 175.313 175.313 175.282 0.031 RESID 162 (T): CA 62.819 62.819 64.250 -1.431 RESID 162 (T): CB 70.085 70.085 69.142 0.943 RESID 162 (T): H 7.294 7.294 8.201 -0.907 RESID 163 (K): N 123.118 123.118 121.101 2.017 RESID 163 (K): HA 4.404 4.404 4.367 0.037 RESID 163 (K): C 175.041 175.041 175.378 -0.337 RESID 163 (K): CA 55.553 55.553 56.092 -0.539 RESID 163 (K): CB 33.271 33.271 33.366 -0.095 RESID 163 (K): H 7.514 7.514 7.647 -0.133 RESID 164 (K): N 118.897 118.897 118.930 -0.033 RESID 164 (K): HA 4.980 4.980 4.584 0.396 RESID 164 (K): C 177.296 177.296 175.585 1.711 RESID 164 (K): CA 53.616 53.616 54.860 -1.244 RESID 164 (K): CB 34.724 34.724 34.181 0.543 RESID 164 (K): H 8.163 8.163 8.067 0.096 RESID 165 (S): N 118.127 118.127 114.959 3.168 RESID 165 (S): HA 4.632 4.632 4.429 0.203 RESID 165 (S): C 175.533 175.533 175.581 -0.048 RESID 165 (S): CA 57.007 57.007 58.344 -1.337 RESID 165 (S): CB 65.241 65.241 63.828 1.413 RESID 165 (S): H 9.057 9.057 8.498 0.559 RESID 166 (K): N 116.351 116.351 120.421 -4.070 RESID 166 (K): HA 4.155 4.155 4.195 -0.040 RESID 166 (K): C 173.900 173.900 177.856 -3.956 RESID 166 (K): CA 58.460 58.460 57.651 0.809 RESID 166 (K): CB 31.818 31.818 32.037 -0.219 RESID 166 (K): H 7.997 7.997 8.524 -0.527 RESID 167 (G): C 173.041 173.041 173.541 -0.500 RESID 167 (G): CA 45.381 45.381 44.080 1.301 RESID 168 (N): N 117.305 117.305 116.390 0.915 RESID 168 (N): HA 4.427 4.427 4.223 0.204 RESID 168 (N): C 173.967 173.967 175.063 -1.096 RESID 168 (N): CA 54.100 54.100 53.822 0.278 RESID 168 (N): CB 37.631 37.631 37.474 0.157 RESID 168 (N): H 8.411 8.411 7.835 0.576 RESID 169 (K): N 118.275 118.275 118.066 0.209 RESID 169 (K): HA 4.544 4.544 4.269 0.275 RESID 169 (K): C 175.844 175.844 175.069 0.775 RESID 169 (K): CA 55.069 55.069 55.929 -0.860 RESID 169 (K): CB 33.756 33.756 33.878 -0.122 RESID 169 (K): H 7.526 7.526 7.737 -0.211 RESID 170 (D): N 122.866 122.866 117.644 5.222 RESID 170 (D): HA 4.662 4.662 4.927 -0.265 RESID 170 (D): C 175.922 175.922 174.872 1.050 RESID 170 (D): CA 55.069 55.069 53.223 1.846 RESID 170 (D): CB 41.506 41.506 43.945 -2.439 RESID 170 (D): H 8.422 8.422 8.359 0.063 RESID 171 (M): N 120.149 120.149 119.292 0.857 RESID 171 (M): HA 4.617 4.617 5.092 -0.475 RESID 171 (M): C 174.393 174.393 174.894 -0.501 RESID 171 (M): CA 56.038 56.038 54.812 1.226 RESID 171 (M): CB 34.240 34.240 36.819 -2.579 RESID 171 (M): H 8.094 8.094 8.690 -0.596 RESID 172 (I): N 114.025 114.025 117.707 -3.682 RESID 172 (I): HA 4.588 4.588 4.484 0.104 RESID 172 (I): C 175.702 175.702 174.453 1.249 RESID 172 (I): CA 58.944 58.944 60.008 -1.064 RESID 172 (I): CB 41.990 41.990 39.462 2.529 RESID 172 (I): H 8.607 8.607 8.962 -0.355 RESID 173 (V): N 123.258 123.258 119.536 3.722 RESID 173 (V): HA 4.595 4.595 4.724 -0.129 RESID 173 (V): C 175.780 175.780 175.993 -0.213 RESID 173 (V): CA 62.335 62.335 62.085 0.250 RESID 173 (V): CB 32.302 32.302 31.683 0.619 RESID 173 (V): H 8.470 8.470 8.242 0.228 RESID 174 (R): N 130.996 130.996 127.965 3.031 RESID 174 (R): HA 4.480 4.480 4.319 0.161 RESID 174 (R): C 175.870 175.870 176.312 -0.442 RESID 174 (R): CA 56.522 56.522 57.826 -1.304 RESID 174 (R): CB 31.818 31.818 31.224 0.594 RESID 174 (R): H 9.371 9.371 8.520 0.851 RESID 175 (S): N 110.900 110.900 112.566 -1.666 RESID 175 (S): HA 4.699 4.699 4.783 -0.084 RESID 175 (S): C 171.725 171.725 173.048 -1.323 RESID 175 (S): CA 57.491 57.491 57.262 0.229 RESID 175 (S): CB 64.757 64.757 65.543 -0.786 RESID 175 (S): H 7.742 7.742 7.803 -0.061 RESID 176 (F): N 117.024 117.024 121.171 -4.147 RESID 176 (F): HA 5.540 5.540 5.044 0.496 RESID 176 (F): C 172.941 172.941 173.047 -0.106 RESID 176 (F): CA 57.491 57.491 58.332 -0.841 RESID 176 (F): CB 41.990 41.990 42.180 -0.190 RESID 176 (F): H 8.234 8.234 8.548 -0.314 RESID 177 (A): N 124.428 124.428 127.161 -2.733 RESID 177 (A): HA 4.546 4.546 4.136 0.410 RESID 177 (A): C 176.337 176.337 174.416 1.921 RESID 177 (A): CA 51.678 51.678 51.455 0.223 RESID 177 (A): CB 22.130 22.130 22.183 -0.053 RESID 177 (A): H 9.206 9.206 8.300 0.906 RESID 178 (V): N 114.195 114.195 118.599 -4.404 RESID 178 (V): HA 4.452 4.452 3.526 0.926 RESID 178 (V): C 175.844 175.844 174.353 1.491 RESID 178 (V): CA 61.366 61.366 62.940 -1.574 RESID 178 (V): CB 33.271 33.271 31.503 1.768 RESID 178 (V): H 7.958 7.958 7.972 -0.014 RESID 179 (L): N 119.734 119.734 123.832 -4.098 RESID 179 (L): HA 4.532 4.532 4.491 0.041 RESID 179 (L): C 175.598 175.598 177.712 -2.114 RESID 179 (L): CA 53.131 53.131 54.000 -0.869 RESID 179 (L): CB 41.506 41.506 42.641 -1.135 RESID 179 (L): H 7.404 7.404 8.426 -1.022 RESID 180 (E): N 116.935 116.935 119.303 -2.368 RESID 180 (E): HA 4.277 4.277 4.592 -0.315 RESID 180 (E): C 173.913 173.913 174.744 -0.831 RESID 180 (E): CA 56.522 56.522 54.233 2.289 RESID 180 (E): CB 28.427 28.427 29.905 -1.478 RESID 180 (E): H 7.962 7.962 8.313 -0.351 RESID 181 (P): HA 4.970 4.970 4.420 0.550 RESID 181 (P): C 177.452 177.452 175.639 1.813 RESID 181 (P): CA 62.819 62.819 62.797 0.022 RESID 181 (P): CB 32.302 32.302 32.575 -0.273 RESID 182 (C): N 117.875 117.875 120.814 -2.939 RESID 182 (C): HA 4.819 4.819 4.870 -0.051 RESID 182 (C): C 172.799 172.799 174.749 -1.950 RESID 182 (C): CA 54.585 54.585 56.779 -2.194 RESID 182 (C): CB 46.350 46.350 30.177 16.173 RESID 182 (C): H 8.637 8.637 8.194 0.443 RESID 183 (A): N 124.162 124.162 123.374 0.788 RESID 183 (A): HA 4.247 4.247 4.089 0.158 RESID 183 (A): C 176.078 176.078 178.429 -2.351 RESID 183 (A): CA 51.194 51.194 52.812 -1.618 RESID 183 (A): CB 20.192 20.192 19.129 1.063 RESID 183 (A): H 8.168 8.168 8.724 -0.556 RESID 184 (L): N 120.704 120.704 119.426 1.278 RESID 184 (L): HA 4.139 4.139 3.993 0.146 RESID 184 (L): C 176.933 176.933 176.842 0.091 RESID 184 (L): CA 57.491 57.491 57.610 -0.119 RESID 184 (L): CB 41.021 41.021 41.523 -0.502 RESID 184 (L): H 8.320 8.320 8.494 -0.174 RESID 185 (D): N 119.978 119.978 115.839 4.139 RESID 185 (D): HA 4.398 4.398 4.598 -0.200 RESID 185 (D): C 174.378 174.378 174.632 -0.254 RESID 185 (D): CA 55.553 55.553 53.214 2.339 RESID 185 (D): CB 40.053 40.053 39.893 0.160 RESID 185 (D): H 8.586 8.586 8.308 0.278 RESID 186 (M): N 115.143 115.143 117.484 -2.341 RESID 186 (M): HA 4.820 4.820 4.873 -0.053 RESID 186 (M): C 175.365 175.365 173.274 2.091 RESID 186 (M): CA 55.069 55.069 55.386 -0.317 RESID 186 (M): CB 38.599 38.599 38.309 0.290 RESID 186 (M): H 7.085 7.085 7.864 -0.779 RESID 187 (F): N 119.534 119.534 118.076 1.458 RESID 187 (F): HA 5.538 5.538 5.410 0.128 RESID 187 (F): C 177.828 177.828 177.222 0.606 RESID 187 (F): CA 57.975 57.975 57.139 0.836 RESID 187 (F): CB 43.928 43.928 42.887 1.041 RESID 187 (F): H 9.664 9.664 9.393 0.271 RESID 188 (T): N 113.981 113.981 118.091 -4.110 RESID 188 (T): HA 4.955 4.955 4.569 0.386 RESID 188 (T): C 173.317 173.317 174.655 -1.338 RESID 188 (T): CA 63.304 63.304 64.262 -0.958 RESID 188 (T): CB 70.085 70.085 69.645 0.440 RESID 188 (T): H 8.923 8.923 8.637 0.286 RESID 189 (G): N 105.991 105.991 106.779 -0.788 RESID 189 (G): C 170.234 170.234 170.738 -0.504 RESID 189 (G): CA 44.897 44.897 45.165 -0.268 RESID 189 (G): H 6.724 6.724 7.420 -0.696 RESID 190 (V): N 116.180 116.180 118.409 -2.229 RESID 190 (V): HA 4.874 4.874 4.304 0.570 RESID 190 (V): C 182.818 182.818 172.836 9.982 RESID 190 (V): CA 58.944 58.944 59.234 -0.290 RESID 190 (V): CB 35.209 35.209 34.945 0.264 RESID 190 (V): H 8.336 8.336 8.689 -0.353 RESID 191 (E): N 125.398 125.398 125.358 0.040 RESID 191 (E): HA 5.134 5.134 4.814 0.320 RESID 191 (E): C 174.923 174.923 174.973 -0.050 RESID 191 (E): CA 53.616 53.616 54.849 -1.233 RESID 191 (E): CB 32.787 32.787 32.215 0.572 RESID 191 (E): H 9.137 9.137 8.454 0.683 RESID 192 (F): N 116.876 116.876 117.185 -0.309 RESID 192 (F): HA 5.462 5.462 5.417 0.045 RESID 192 (F): C 172.188 172.188 173.475 -1.287 RESID 192 (F): CA 56.038 56.038 56.399 -0.361 RESID 192 (F): CB 41.506 41.506 41.832 -0.326 RESID 192 (F): H 8.258 8.258 8.424 -0.166 RESID 193 (V): N 118.786 118.786 120.315 -1.529 RESID 193 (V): HA 4.759 4.759 4.472 0.287 RESID 193 (V): C 175.819 175.819 175.394 0.425 RESID 193 (V): CA 61.366 61.366 61.493 -0.127 RESID 193 (V): CB 34.240 34.240 34.313 -0.073 RESID 193 (V): H 8.480 8.480 8.109 0.371 RESID 194 (C): N 125.243 125.243 123.934 1.309 RESID 194 (C): HA 5.879 5.879 5.430 0.449 RESID 194 (C): C 174.790 174.790 174.402 0.388 RESID 194 (C): CA 51.194 51.194 58.177 -6.983 RESID 194 (C): CB 38.599 38.599 30.123 8.476 RESID 194 (C): H 9.176 9.176 9.125 0.051 RESID 195 (C): N 121.659 121.659 120.642 1.017 RESID 195 (C): HA 5.375 5.375 4.874 0.501 RESID 195 (C): C 171.582 171.582 172.639 -1.057 RESID 195 (C): CA 53.131 53.131 57.973 -4.842 RESID 195 (C): CB 45.381 45.381 30.872 14.509 RESID 195 (C): H 9.619 9.619 8.870 0.749 RESID 196 (P): HA 4.734 4.734 4.647 0.087 RESID 196 (P): C 175.373 175.373 176.317 -0.944 RESID 196 (P): CA 63.304 63.304 63.080 0.224 RESID 196 (P): CB 32.302 32.302 31.666 0.636 N HA C CA CB H RESID 135 (C): -2.228 0.728 -1.631 -1.527 19.193 0.019 RESID 136 (Q): -0.555 -0.046 0.093 0.179 -0.173 0.596 RESID 137 (F): 3.994 0.399 1.036 -0.003 -0.524 0.353 RESID 138 (S): -0.383 0.297 -0.683 0.067 1.039 0.133 RESID 139 (H): ----- 0.063 0.074 0.998 -1.170 0.558 RESID 140 (V): 0.596 -0.098 -0.587 0.508 1.154 -0.265 RESID 141 (N): -1.321 -0.080 0.823 0.294 -0.390 -0.058 RESID 142 (S): 1.690 -0.122 0.535 0.549 -1.344 0.386 RESID 143 (R): 1.509 0.022 -0.582 -0.380 -0.856 0.101 RESID 144 (D): -1.145 0.028 -0.900 -0.125 -0.077 -0.109 RESID 145 (Q): -0.684 0.222 -0.240 -1.661 2.801 -0.339 RESID 146 (C): -4.680 -0.400 0.593 -1.552 14.325 -0.595 RESID 147 (N): -3.510 0.187 0.715 0.589 2.015 0.656 RESID 148 (D): 2.729 0.145 -3.004 -0.132 -0.031 0.705 RESID 149 (Y): -4.717 0.005 -0.957 -0.468 0.510 -0.055 RESID 150 (Q): -0.325 -0.231 -0.847 -0.753 -0.890 -0.612 RESID 151 (H): -0.020 -0.104 0.906 1.380 -0.815 -0.157 RESID 152 (W): -0.815 0.260 -1.004 -1.474 0.262 -1.193 RESID 153 (K): 2.981 0.079 0.668 0.036 0.013 0.428 RESID 154 (D): 1.387 -0.142 0.881 -0.300 -0.986 0.428 RESID 155 (E): 2.445 -0.071 -0.764 -0.510 -0.388 0.148 RESID 156 (A): 1.336 -0.508 -0.882 0.550 -0.333 -0.551 RESID 157 (G): -4.589 ----- 0.301 0.463 ----- -0.155 RESID 158 (K): 0.155 -0.099 0.870 -0.164 1.082 0.087 RESID 159 (Q): -1.195 -0.146 2.543 -0.796 -1.092 -0.074 RESID 160 (C): -1.648 0.315 -1.078 -6.028 6.743 0.555 RESID 161 (K): -0.930 0.071 -1.993 0.149 0.045 -0.597 RESID 162 (T): -5.146 0.033 0.031 -1.431 0.943 -0.907 RESID 163 (K): 2.017 0.037 -0.337 -0.539 -0.095 -0.133 RESID 164 (K): -0.033 0.396 1.711 -1.244 0.543 0.096 RESID 165 (S): 3.168 0.203 -0.048 -1.337 1.413 0.559 RESID 166 (K): -4.070 -0.040 -3.956 0.809 -0.219 -0.527 RESID 167 (G): ----- ----- -0.500 1.301 ----- ----- RESID 168 (N): 0.915 0.204 -1.096 0.278 0.157 0.576 RESID 169 (K): 0.209 0.275 0.775 -0.860 -0.122 -0.211 RESID 170 (D): 5.222 -0.265 1.050 1.846 -2.439 0.063 RESID 171 (M): 0.857 -0.475 -0.501 1.226 -2.579 -0.596 RESID 172 (I): -3.682 0.104 1.249 -1.064 2.529 -0.355 RESID 173 (V): 3.722 -0.129 -0.213 0.250 0.619 0.228 RESID 174 (R): 3.031 0.161 -0.442 -1.304 0.594 0.851 RESID 175 (S): -1.666 -0.084 -1.323 0.229 -0.786 -0.061 RESID 176 (F): -4.147 0.496 -0.106 -0.841 -0.190 -0.314 RESID 177 (A): -2.733 0.410 1.921 0.223 -0.053 0.906 RESID 178 (V): -4.404 0.926 1.491 -1.574 1.768 -0.014 RESID 179 (L): -4.098 0.041 -2.114 -0.869 -1.135 -1.022 RESID 180 (E): -2.368 -0.315 -0.831 2.289 -1.478 -0.351 RESID 181 (P): ----- 0.550 1.813 0.022 -0.273 ----- RESID 182 (C): -2.939 -0.051 -1.950 -2.194 16.173 0.443 RESID 183 (A): 0.788 0.158 -2.351 -1.618 1.063 -0.556 RESID 184 (L): 1.278 0.146 0.091 -0.119 -0.502 -0.174 RESID 185 (D): 4.139 -0.200 -0.254 2.339 0.160 0.278 RESID 186 (M): -2.341 -0.053 2.091 -0.317 0.290 -0.779 RESID 187 (F): 1.458 0.128 0.606 0.836 1.041 0.271 RESID 188 (T): -4.110 0.386 -1.338 -0.958 0.440 0.286 RESID 189 (G): -0.788 ----- -0.504 -0.268 ----- -0.696 RESID 190 (V): -2.229 0.570 9.982 -0.290 0.264 -0.353 RESID 191 (E): 0.040 0.320 -0.050 -1.233 0.572 0.683 RESID 192 (F): -0.309 0.045 -1.287 -0.361 -0.326 -0.166 RESID 193 (V): -1.529 0.287 0.425 -0.127 -0.073 0.371 RESID 194 (C): 1.309 0.449 0.388 -6.983 8.476 0.051 RESID 195 (C): 1.017 0.501 -1.057 -4.842 14.509 0.749 RESID 196 (P): ----- 0.087 -0.944 0.224 0.636 ----- DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 58 Average Difference: 0.471 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 66 Average Difference: -0.049 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.773 ppm Count: 62 Average Difference: 0.043 +/- 1.787 ppm DATA CS_STAT_INFO CA RMS: 1.629 ppm Count: 63 Average Difference: 0.453 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 4.511 ppm Count: 60 Average Difference: -1.368 +/- 4.335 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 60 Average Difference: 0.005 +/- 0.488 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.409 0.051 RESID 134 (A): CA 52.163 52.163 51.959 0.204 RESID 134 (A): CB 19.708 19.708 19.813 -0.105 RESID 134 (A): H 7.972 7.972 8.158 -0.186 RESID 135 (C): N 117.054 117.054 120.477 -3.423 RESID 135 (C): HA 5.102 5.102 4.459 0.643 RESID 135 (C): C 173.377 173.377 174.951 -1.574 RESID 135 (C): CA 57.975 57.975 59.381 -1.406 RESID 135 (C): CB 46.350 46.350 27.325 19.025 RESID 135 (C): H 8.498 8.498 8.519 -0.021 RESID 136 (Q): N 119.289 119.289 119.928 -0.639 RESID 136 (Q): HA 4.706 4.706 4.718 -0.012 RESID 136 (Q): C 174.263 174.263 174.180 0.083 RESID 136 (Q): CA 54.585 54.585 54.328 0.257 RESID 136 (Q): CB 32.302 32.302 32.688 -0.386 RESID 136 (Q): H 9.304 9.304 8.533 0.771 RESID 137 (F): N 126.361 126.361 122.063 4.298 RESID 137 (F): HA 5.178 5.178 4.736 0.442 RESID 137 (F): C 175.508 175.508 174.507 1.001 RESID 137 (F): CA 56.522 56.522 56.898 -0.376 RESID 137 (F): CB 40.537 40.537 41.008 -0.471 RESID 137 (F): H 8.930 8.930 8.561 0.369 RESID 138 (S): N 119.986 119.986 121.350 -1.364 RESID 138 (S): HA 4.331 4.331 4.115 0.216 RESID 138 (S): C 170.416 170.416 171.080 -0.664 RESID 138 (S): CA 57.007 57.007 56.582 0.425 RESID 138 (S): CB 65.241 65.241 64.499 0.742 RESID 138 (S): H 8.157 8.157 8.111 0.046 RESID 139 (H): HA 4.902 4.902 4.734 0.168 RESID 139 (H): C 173.392 173.392 172.977 0.415 RESID 139 (H): CA 55.069 55.069 54.014 1.055 RESID 139 (H): CB 31.818 31.818 32.394 -0.576 RESID 139 (H): H 8.013 8.013 7.577 0.436 RESID 140 (V): N 122.103 122.103 121.046 1.057 RESID 140 (V): HA 4.279 4.279 4.328 -0.049 RESID 140 (V): C 173.600 173.600 174.068 -0.468 RESID 140 (V): CA 61.850 61.850 61.614 0.236 RESID 140 (V): CB 34.724 34.724 33.979 0.745 RESID 140 (V): H 8.899 8.899 9.178 -0.279 RESID 141 (N): N 122.599 122.599 124.126 -1.527 RESID 141 (N): HA 5.121 5.121 5.219 -0.098 RESID 141 (N): C 174.540 174.540 173.745 0.795 RESID 141 (N): CA 52.647 52.647 52.247 0.400 RESID 141 (N): CB 41.021 41.021 41.236 -0.214 RESID 141 (N): H 8.622 8.622 8.666 -0.044 RESID 142 (S): N 118.090 118.090 117.313 0.777 RESID 142 (S): HA 4.706 4.706 4.808 -0.102 RESID 142 (S): C 174.769 174.769 173.851 0.918 RESID 142 (S): CA 57.491 57.491 56.788 0.704 RESID 142 (S): CB 64.757 64.757 65.600 -0.843 RESID 142 (S): H 8.733 8.733 8.363 0.370 RESID 143 (R): N 122.211 122.211 119.749 2.462 RESID 143 (R): HA 4.265 4.265 4.324 -0.059 RESID 143 (R): C 176.454 176.454 177.262 -0.808 RESID 143 (R): CA 57.975 57.975 57.551 0.424 RESID 143 (R): CB 29.396 29.396 30.196 -0.800 RESID 143 (R): H 8.818 8.818 8.537 0.281 RESID 144 (D): N 116.920 116.920 118.496 -1.576 RESID 144 (D): HA 4.655 4.655 4.598 0.057 RESID 144 (D): C 175.611 175.611 176.262 -0.651 RESID 144 (D): CA 54.585 54.585 54.723 -0.138 RESID 144 (D): CB 41.021 41.021 41.092 -0.071 RESID 144 (D): H 8.449 8.449 8.476 -0.027 RESID 145 (Q): N 119.023 119.023 119.782 -0.759 RESID 145 (Q): HA 4.523 4.523 4.314 0.208 RESID 145 (Q): C 174.263 174.263 174.383 -0.120 RESID 145 (Q): CA 55.069 55.069 56.560 -1.491 RESID 145 (Q): CB 30.365 30.365 27.628 2.737 RESID 145 (Q): H 7.968 7.968 8.292 -0.324 RESID 146 (C): N 120.652 120.652 125.306 -4.654 RESID 146 (C): HA 4.907 4.907 5.309 -0.402 RESID 146 (C): C 174.263 174.263 173.664 0.599 RESID 146 (C): CA 56.038 56.038 57.591 -1.553 RESID 146 (C): CB 41.021 41.021 26.719 14.302 RESID 146 (C): H 8.221 8.221 8.815 -0.594 RESID 147 (N): N 123.095 123.095 126.594 -3.499 RESID 147 (N): HA 5.168 5.168 4.980 0.188 RESID 147 (N): C 174.574 174.574 173.849 0.725 RESID 147 (N): CA 52.647 52.647 52.072 0.575 RESID 147 (N): CB 43.928 43.928 41.946 1.982 RESID 147 (N): H 9.126 9.126 8.460 0.666 RESID 148 (D): N 121.585 121.585 118.632 2.953 RESID 148 (D): HA 5.141 5.141 4.993 0.148 RESID 148 (D): C 174.302 174.302 177.130 -2.828 RESID 148 (D): CA 53.616 53.616 53.987 -0.371 RESID 148 (D): CB 41.990 41.990 41.890 0.100 RESID 148 (D): H 9.053 9.053 8.345 0.708 RESID 149 (Y): N 118.208 118.208 123.071 -4.863 RESID 149 (Y): HA 4.257 4.257 4.279 -0.022 RESID 149 (Y): C 176.830 176.830 177.397 -0.567 RESID 149 (Y): CA 63.304 63.304 64.140 -0.836 RESID 149 (Y): CB 39.568 39.568 39.005 0.563 RESID 149 (Y): H 9.149 9.149 8.902 0.247 RESID 150 (Q): N 117.068 117.068 118.138 -1.070 RESID 150 (Q): HA 3.743 3.743 3.984 -0.241 RESID 150 (Q): C 177.504 177.504 178.361 -0.857 RESID 150 (Q): CA 58.944 58.944 59.601 -0.657 RESID 150 (Q): CB 27.458 27.458 28.499 -1.041 RESID 150 (Q): H 8.493 8.493 8.806 -0.313 RESID 151 (H): N 118.964 118.964 119.714 -0.750 RESID 151 (H): HA 3.968 3.968 4.149 -0.181 RESID 151 (H): C 178.398 178.398 177.659 0.739 RESID 151 (H): CA 59.913 59.913 58.825 1.088 RESID 151 (H): CB 28.912 28.912 29.794 -0.882 RESID 151 (H): H 8.382 8.382 9.104 -0.722 RESID 152 (W): N 119.208 119.208 120.010 -0.802 RESID 152 (W): HA 4.593 4.593 4.330 0.263 RESID 152 (W): C 177.283 177.283 178.292 -1.009 RESID 152 (W): CA 58.460 58.460 59.923 -1.463 RESID 152 (W): CB 29.880 29.880 29.615 0.265 RESID 152 (W): H 7.639 7.639 8.834 -1.195 RESID 153 (K): N 122.259 122.259 119.371 2.888 RESID 153 (K): HA 2.568 2.568 2.463 0.105 RESID 153 (K): C 179.409 179.409 178.805 0.604 RESID 153 (K): CA 59.428 59.428 59.386 0.042 RESID 153 (K): CB 31.818 31.818 31.766 0.052 RESID 153 (K): H 8.469 8.469 8.130 0.339 RESID 154 (D): N 120.289 120.289 118.750 1.539 RESID 154 (D): HA 4.184 4.184 4.347 -0.163 RESID 154 (D): C 179.046 179.046 178.146 0.900 RESID 154 (D): CA 57.007 57.007 57.181 -0.174 RESID 154 (D): CB 39.568 39.568 40.594 -1.026 RESID 154 (D): H 8.097 8.097 7.637 0.460 RESID 155 (E): N 123.229 123.229 121.005 2.224 RESID 155 (E): HA 3.825 3.825 3.908 -0.083 RESID 155 (E): C 177.841 177.841 178.619 -0.778 RESID 155 (E): CA 58.944 58.944 59.487 -0.543 RESID 155 (E): CB 29.396 29.396 29.736 -0.340 RESID 155 (E): H 8.264 8.264 8.162 0.102 RESID 156 (A): N 121.555 121.555 120.230 1.325 RESID 156 (A): HA 2.681 2.681 3.181 -0.500 RESID 156 (A): C 178.190 178.190 179.065 -0.875 RESID 156 (A): CA 55.069 55.069 54.539 0.530 RESID 156 (A): CB 17.286 17.286 17.614 -0.328 RESID 156 (A): H 8.086 8.086 8.630 -0.544 RESID 157 (G): N 101.908 101.908 106.498 -4.590 RESID 157 (G): C 176.493 176.493 176.204 0.289 RESID 157 (G): CA 47.319 47.319 46.876 0.443 RESID 157 (G): H 7.258 7.258 7.411 -0.153 RESID 158 (K): N 122.644 122.644 122.489 0.155 RESID 158 (K): HA 3.822 3.822 3.920 -0.098 RESID 158 (K): C 179.681 179.681 178.792 0.889 RESID 158 (K): CA 59.428 59.428 59.599 -0.170 RESID 158 (K): CB 33.271 33.271 32.190 1.081 RESID 158 (K): H 7.926 7.926 7.837 0.089 RESID 159 (Q): N 118.097 118.097 119.276 -1.179 RESID 159 (Q): HA 3.901 3.901 4.042 -0.141 RESID 159 (Q): C 180.679 180.679 178.155 2.524 RESID 159 (Q): CA 58.460 58.460 59.255 -0.795 RESID 159 (Q): CB 27.458 27.458 28.539 -1.081 RESID 159 (Q): H 8.385 8.385 8.480 -0.095 RESID 160 (C): N 116.111 116.111 117.661 -1.550 RESID 160 (C): HA 4.675 4.675 4.362 0.313 RESID 160 (C): C 175.806 175.806 176.863 -1.057 RESID 160 (C): CA 55.069 55.069 61.064 -5.995 RESID 160 (C): CB 33.271 33.271 26.534 6.737 RESID 160 (C): H 8.235 8.235 7.687 0.548 RESID 161 (K): N 117.831 117.831 118.556 -0.725 RESID 161 (K): HA 4.265 4.265 4.195 0.070 RESID 161 (K): C 176.998 176.998 179.096 -2.098 RESID 161 (K): CA 58.944 58.944 58.797 0.147 RESID 161 (K): CB 32.302 32.302 32.084 0.218 RESID 161 (K): H 7.562 7.562 8.173 -0.611 RESID 162 (T): N 107.472 107.472 113.032 -5.560 RESID 162 (T): HA 4.183 4.183 4.123 0.060 RESID 162 (T): C 175.313 175.313 174.808 0.505 RESID 162 (T): CA 62.819 62.819 64.056 -1.237 RESID 162 (T): CB 70.085 70.085 68.961 1.124 RESID 162 (T): H 7.294 7.294 8.179 -0.885 RESID 163 (K): N 123.118 123.118 120.846 2.272 RESID 163 (K): HA 4.404 4.404 4.301 0.103 RESID 163 (K): C 175.041 175.041 175.356 -0.315 RESID 163 (K): CA 55.553 55.553 56.329 -0.776 RESID 163 (K): CB 33.271 33.271 33.255 0.016 RESID 163 (K): H 7.514 7.514 7.513 0.000 RESID 164 (K): N 118.897 118.897 118.838 0.059 RESID 164 (K): HA 4.980 4.980 4.649 0.331 RESID 164 (K): C 177.296 177.296 175.475 1.821 RESID 164 (K): CA 53.616 53.616 54.645 -1.029 RESID 164 (K): CB 34.724 34.724 34.727 -0.003 RESID 164 (K): H 8.163 8.163 8.034 0.129 RESID 165 (S): N 118.127 118.127 115.478 2.649 RESID 165 (S): HA 4.632 4.632 4.410 0.222 RESID 165 (S): C 175.533 175.533 175.950 -0.417 RESID 165 (S): CA 57.007 57.007 58.011 -1.004 RESID 165 (S): CB 65.241 65.241 64.544 0.697 RESID 165 (S): H 9.057 9.057 8.210 0.847 RESID 166 (K): N 116.351 116.351 121.915 -5.564 RESID 166 (K): HA 4.155 4.155 4.146 0.009 RESID 166 (K): C 173.900 173.900 177.482 -3.582 RESID 166 (K): CA 58.460 58.460 58.358 0.103 RESID 166 (K): CB 31.818 31.818 32.409 -0.591 RESID 166 (K): H 7.997 7.997 8.638 -0.641 RESID 167 (G): C 173.041 173.041 173.476 -0.435 RESID 167 (G): CA 45.381 45.381 44.129 1.252 RESID 168 (N): N 117.305 117.305 116.418 0.887 RESID 168 (N): HA 4.427 4.427 4.232 0.195 RESID 168 (N): C 173.967 173.967 174.931 -0.964 RESID 168 (N): CA 54.100 54.100 53.771 0.329 RESID 168 (N): CB 37.631 37.631 37.432 0.199 RESID 168 (N): H 8.411 8.411 7.839 0.572 RESID 169 (K): N 118.275 118.275 117.940 0.335 RESID 169 (K): HA 4.544 4.544 4.319 0.225 RESID 169 (K): C 175.844 175.844 174.902 0.942 RESID 169 (K): CA 55.069 55.069 55.547 -0.478 RESID 169 (K): CB 33.756 33.756 34.184 -0.428 RESID 169 (K): H 7.526 7.526 7.738 -0.212 RESID 170 (D): N 122.866 122.866 117.932 4.934 RESID 170 (D): HA 4.662 4.662 4.913 -0.251 RESID 170 (D): C 175.922 175.922 174.876 1.046 RESID 170 (D): CA 55.069 55.069 53.207 1.862 RESID 170 (D): CB 41.506 41.506 43.677 -2.171 RESID 170 (D): H 8.422 8.422 8.411 0.011 RESID 171 (M): N 120.149 120.149 119.370 0.779 RESID 171 (M): HA 4.617 4.617 5.108 -0.491 RESID 171 (M): C 174.393 174.393 174.925 -0.532 RESID 171 (M): CA 56.038 56.038 54.769 1.269 RESID 171 (M): CB 34.240 34.240 36.787 -2.547 RESID 171 (M): H 8.094 8.094 8.679 -0.585 RESID 172 (I): N 114.025 114.025 118.363 -4.338 RESID 172 (I): HA 4.588 4.588 4.543 0.045 RESID 172 (I): C 175.702 175.702 174.464 1.238 RESID 172 (I): CA 58.944 58.944 59.949 -1.005 RESID 172 (I): CB 41.990 41.990 39.478 2.512 RESID 172 (I): H 8.607 8.607 8.974 -0.367 RESID 173 (V): N 123.258 123.258 120.091 3.167 RESID 173 (V): HA 4.595 4.595 4.634 -0.039 RESID 173 (V): C 175.780 175.780 175.857 -0.077 RESID 173 (V): CA 62.335 62.335 61.908 0.427 RESID 173 (V): CB 32.302 32.302 33.239 -0.938 RESID 173 (V): H 8.470 8.470 8.180 0.290 RESID 174 (R): N 130.996 130.996 130.012 0.984 RESID 174 (R): HA 4.480 4.480 4.297 0.183 RESID 174 (R): C 175.870 175.870 176.278 -0.408 RESID 174 (R): CA 56.522 56.522 57.666 -1.144 RESID 174 (R): CB 31.818 31.818 30.956 0.862 RESID 174 (R): H 9.371 9.371 8.699 0.672 RESID 175 (S): N 110.900 110.900 112.675 -1.775 RESID 175 (S): HA 4.699 4.699 4.795 -0.096 RESID 175 (S): C 171.725 171.725 172.996 -1.271 RESID 175 (S): CA 57.491 57.491 57.364 0.127 RESID 175 (S): CB 64.757 64.757 65.443 -0.686 RESID 175 (S): H 7.742 7.742 7.822 -0.080 RESID 176 (F): N 117.024 117.024 121.760 -4.736 RESID 176 (F): HA 5.540 5.540 5.112 0.428 RESID 176 (F): C 172.941 172.941 173.292 -0.351 RESID 176 (F): CA 57.491 57.491 58.423 -0.932 RESID 176 (F): CB 41.990 41.990 42.040 -0.050 RESID 176 (F): H 8.234 8.234 8.464 -0.230 RESID 177 (A): N 124.428 124.428 127.299 -2.871 RESID 177 (A): HA 4.546 4.546 4.116 0.430 RESID 177 (A): C 176.337 176.337 174.093 2.244 RESID 177 (A): CA 51.678 51.678 51.227 0.451 RESID 177 (A): CB 22.130 22.130 21.885 0.245 RESID 177 (A): H 9.206 9.206 8.307 0.899 RESID 178 (V): N 114.195 114.195 118.360 -4.165 RESID 178 (V): HA 4.452 4.452 3.442 1.010 RESID 178 (V): C 175.844 175.844 174.505 1.339 RESID 178 (V): CA 61.366 61.366 62.675 -1.309 RESID 178 (V): CB 33.271 33.271 31.628 1.643 RESID 178 (V): H 7.958 7.958 7.952 0.006 RESID 179 (L): N 119.734 119.734 123.203 -3.469 RESID 179 (L): HA 4.532 4.532 4.526 0.006 RESID 179 (L): C 175.598 175.598 177.696 -2.098 RESID 179 (L): CA 53.131 53.131 53.945 -0.814 RESID 179 (L): CB 41.506 41.506 42.713 -1.207 RESID 179 (L): H 7.404 7.404 8.463 -1.059 RESID 180 (E): N 116.935 116.935 119.323 -2.388 RESID 180 (E): HA 4.277 4.277 4.594 -0.317 RESID 180 (E): C 173.913 173.913 174.746 -0.833 RESID 180 (E): CA 56.522 56.522 54.230 2.292 RESID 180 (E): CB 28.427 28.427 29.906 -1.479 RESID 180 (E): H 7.962 7.962 8.314 -0.352 RESID 181 (P): HA 4.970 4.970 4.426 0.544 RESID 181 (P): C 177.452 177.452 175.641 1.811 RESID 181 (P): CA 62.819 62.819 62.802 0.017 RESID 181 (P): CB 32.302 32.302 32.579 -0.277 RESID 182 (C): N 117.875 117.875 120.781 -2.906 RESID 182 (C): HA 4.819 4.819 4.870 -0.051 RESID 182 (C): C 172.799 172.799 174.758 -1.959 RESID 182 (C): CA 54.585 54.585 56.787 -2.202 RESID 182 (C): CB 46.350 46.350 30.165 16.185 RESID 182 (C): H 8.637 8.637 8.191 0.446 RESID 183 (A): N 124.162 124.162 122.766 1.396 RESID 183 (A): HA 4.247 4.247 4.071 0.176 RESID 183 (A): C 176.078 176.078 178.181 -2.103 RESID 183 (A): CA 51.194 51.194 52.798 -1.605 RESID 183 (A): CB 20.192 20.192 19.147 1.045 RESID 183 (A): H 8.168 8.168 8.655 -0.487 RESID 184 (L): N 120.704 120.704 119.323 1.381 RESID 184 (L): HA 4.139 4.139 3.904 0.235 RESID 184 (L): C 176.933 176.933 177.127 -0.194 RESID 184 (L): CA 57.491 57.491 57.805 -0.314 RESID 184 (L): CB 41.021 41.021 42.005 -0.985 RESID 184 (L): H 8.320 8.320 8.372 -0.052 RESID 185 (D): N 119.978 119.978 119.031 0.947 RESID 185 (D): HA 4.398 4.398 4.692 -0.294 RESID 185 (D): C 174.378 174.378 174.551 -0.173 RESID 185 (D): CA 55.553 55.553 53.608 1.945 RESID 185 (D): CB 40.053 40.053 40.171 -0.118 RESID 185 (D): H 8.586 8.586 8.345 0.241 RESID 186 (M): N 115.143 115.143 117.951 -2.808 RESID 186 (M): HA 4.820 4.820 4.835 -0.015 RESID 186 (M): C 175.365 175.365 173.353 2.012 RESID 186 (M): CA 55.069 55.069 55.081 -0.012 RESID 186 (M): CB 38.599 38.599 38.109 0.490 RESID 186 (M): H 7.085 7.085 7.837 -0.752 RESID 187 (F): N 119.534 119.534 117.676 1.858 RESID 187 (F): HA 5.538 5.538 5.431 0.107 RESID 187 (F): C 177.828 177.828 176.938 0.890 RESID 187 (F): CA 57.975 57.975 57.171 0.804 RESID 187 (F): CB 43.928 43.928 42.699 1.229 RESID 187 (F): H 9.664 9.664 9.362 0.302 RESID 188 (T): N 113.981 113.981 117.454 -3.473 RESID 188 (T): HA 4.955 4.955 4.592 0.363 RESID 188 (T): C 173.317 173.317 174.764 -1.447 RESID 188 (T): CA 63.304 63.304 63.560 -0.256 RESID 188 (T): CB 70.085 70.085 69.669 0.416 RESID 188 (T): H 8.923 8.923 8.580 0.343 RESID 189 (G): N 105.991 105.991 106.412 -0.421 RESID 189 (G): C 170.234 170.234 170.984 -0.750 RESID 189 (G): CA 44.897 44.897 45.233 -0.337 RESID 189 (G): H 6.724 6.724 7.431 -0.707 RESID 190 (V): N 116.180 116.180 118.757 -2.577 RESID 190 (V): HA 4.874 4.874 4.357 0.517 RESID 190 (V): C 182.818 182.818 172.988 9.830 RESID 190 (V): CA 58.944 58.944 59.164 -0.220 RESID 190 (V): CB 35.209 35.209 35.365 -0.156 RESID 190 (V): H 8.336 8.336 8.695 -0.359 RESID 191 (E): N 125.398 125.398 125.998 -0.600 RESID 191 (E): HA 5.134 5.134 4.761 0.373 RESID 191 (E): C 174.923 174.923 174.788 0.135 RESID 191 (E): CA 53.616 53.616 54.763 -1.147 RESID 191 (E): CB 32.787 32.787 32.055 0.732 RESID 191 (E): H 9.137 9.137 8.447 0.690 RESID 192 (F): N 116.876 116.876 117.441 -0.565 RESID 192 (F): HA 5.462 5.462 5.381 0.081 RESID 192 (F): C 172.188 172.188 173.448 -1.260 RESID 192 (F): CA 56.038 56.038 56.133 -0.095 RESID 192 (F): CB 41.506 41.506 41.894 -0.388 RESID 192 (F): H 8.258 8.258 8.448 -0.190 RESID 193 (V): N 118.786 118.786 120.032 -1.246 RESID 193 (V): HA 4.759 4.759 4.485 0.274 RESID 193 (V): C 175.819 175.819 175.392 0.427 RESID 193 (V): CA 61.366 61.366 61.064 0.302 RESID 193 (V): CB 34.240 34.240 34.013 0.227 RESID 193 (V): H 8.480 8.480 8.191 0.289 RESID 194 (C): N 125.243 125.243 123.990 1.253 RESID 194 (C): HA 5.879 5.879 5.345 0.534 RESID 194 (C): C 174.790 174.790 174.503 0.287 RESID 194 (C): CA 51.194 51.194 58.191 -6.997 RESID 194 (C): CB 38.599 38.599 30.303 8.296 RESID 194 (C): H 9.176 9.176 9.181 -0.005 RESID 195 (C): N 121.659 121.659 120.652 1.007 RESID 195 (C): HA 5.375 5.375 4.874 0.501 RESID 195 (C): C 171.582 171.582 172.646 -1.064 RESID 195 (C): CA 53.131 53.131 57.972 -4.841 RESID 195 (C): CB 45.381 45.381 30.870 14.511 RESID 195 (C): H 9.619 9.619 8.871 0.748 RESID 196 (P): HA 4.734 4.734 4.650 0.084 RESID 196 (P): C 175.373 175.373 176.303 -0.930 RESID 196 (P): CA 63.304 63.304 63.091 0.213 RESID 196 (P): CB 32.302 32.302 31.665 0.637 N HA C CA CB H RESID 135 (C): -3.423 0.643 -1.574 -1.406 19.025 -0.021 RESID 136 (Q): -0.639 -0.012 0.083 0.257 -0.386 0.771 RESID 137 (F): 4.298 0.442 1.001 -0.376 -0.471 0.369 RESID 138 (S): -1.364 0.216 -0.664 0.425 0.742 0.046 RESID 139 (H): ----- 0.168 0.415 1.055 -0.576 0.436 RESID 140 (V): 1.057 -0.049 -0.468 0.236 0.745 -0.279 RESID 141 (N): -1.527 -0.098 0.795 0.400 -0.214 -0.044 RESID 142 (S): 0.777 -0.102 0.918 0.704 -0.843 0.370 RESID 143 (R): 2.462 -0.059 -0.808 0.424 -0.800 0.281 RESID 144 (D): -1.576 0.057 -0.651 -0.138 -0.071 -0.027 RESID 145 (Q): -0.759 0.208 -0.120 -1.491 2.737 -0.324 RESID 146 (C): -4.654 -0.402 0.599 -1.553 14.302 -0.594 RESID 147 (N): -3.499 0.188 0.725 0.575 1.982 0.666 RESID 148 (D): 2.953 0.148 -2.828 -0.371 0.100 0.708 RESID 149 (Y): -4.863 -0.022 -0.567 -0.836 0.563 0.247 RESID 150 (Q): -1.070 -0.241 -0.857 -0.657 -1.041 -0.313 RESID 151 (H): -0.750 -0.181 0.739 1.088 -0.882 -0.722 RESID 152 (W): -0.802 0.263 -1.009 -1.463 0.265 -1.195 RESID 153 (K): 2.888 0.105 0.604 0.042 0.052 0.339 RESID 154 (D): 1.539 -0.163 0.900 -0.174 -1.026 0.460 RESID 155 (E): 2.224 -0.083 -0.778 -0.543 -0.340 0.102 RESID 156 (A): 1.325 -0.500 -0.875 0.530 -0.328 -0.544 RESID 157 (G): -4.590 ----- 0.289 0.443 ----- -0.153 RESID 158 (K): 0.155 -0.098 0.889 -0.170 1.081 0.089 RESID 159 (Q): -1.179 -0.141 2.524 -0.795 -1.081 -0.095 RESID 160 (C): -1.550 0.313 -1.057 -5.995 6.737 0.548 RESID 161 (K): -0.725 0.070 -2.098 0.147 0.218 -0.611 RESID 162 (T): -5.560 0.060 0.505 -1.237 1.124 -0.885 RESID 163 (K): 2.272 0.103 -0.315 -0.776 0.016 0.000 RESID 164 (K): 0.059 0.331 1.821 -1.029 -0.003 0.129 RESID 165 (S): 2.649 0.222 -0.417 -1.004 0.697 0.847 RESID 166 (K): -5.564 0.009 -3.582 0.103 -0.591 -0.641 RESID 167 (G): ----- ----- -0.435 1.252 ----- ----- RESID 168 (N): 0.887 0.195 -0.964 0.329 0.199 0.572 RESID 169 (K): 0.335 0.225 0.942 -0.478 -0.428 -0.212 RESID 170 (D): 4.934 -0.251 1.046 1.862 -2.171 0.011 RESID 171 (M): 0.779 -0.491 -0.532 1.269 -2.547 -0.585 RESID 172 (I): -4.338 0.045 1.238 -1.005 2.512 -0.367 RESID 173 (V): 3.167 -0.039 -0.077 0.427 -0.938 0.290 RESID 174 (R): 0.984 0.183 -0.408 -1.144 0.862 0.672 RESID 175 (S): -1.775 -0.096 -1.271 0.127 -0.686 -0.080 RESID 176 (F): -4.736 0.428 -0.351 -0.932 -0.050 -0.230 RESID 177 (A): -2.871 0.430 2.244 0.451 0.245 0.899 RESID 178 (V): -4.165 1.010 1.339 -1.309 1.643 0.006 RESID 179 (L): -3.469 0.006 -2.098 -0.814 -1.207 -1.059 RESID 180 (E): -2.388 -0.317 -0.833 2.292 -1.479 -0.352 RESID 181 (P): ----- 0.544 1.811 0.017 -0.277 ----- RESID 182 (C): -2.906 -0.051 -1.959 -2.202 16.185 0.446 RESID 183 (A): 1.396 0.176 -2.103 -1.605 1.045 -0.487 RESID 184 (L): 1.381 0.235 -0.194 -0.314 -0.985 -0.052 RESID 185 (D): 0.947 -0.294 -0.173 1.945 -0.118 0.241 RESID 186 (M): -2.808 -0.015 2.012 -0.012 0.490 -0.752 RESID 187 (F): 1.858 0.107 0.890 0.804 1.229 0.302 RESID 188 (T): -3.473 0.363 -1.447 -0.256 0.416 0.343 RESID 189 (G): -0.421 ----- -0.750 -0.337 ----- -0.707 RESID 190 (V): -2.577 0.517 9.830 -0.220 -0.156 -0.359 RESID 191 (E): -0.600 0.373 0.135 -1.147 0.732 0.690 RESID 192 (F): -0.565 0.081 -1.260 -0.095 -0.388 -0.190 RESID 193 (V): -1.246 0.274 0.427 0.302 0.227 0.289 RESID 194 (C): 1.253 0.534 0.287 -6.997 8.296 -0.005 RESID 195 (C): 1.007 0.501 -1.064 -4.841 14.511 0.748 RESID 196 (P): ----- 0.084 -0.930 0.213 0.637 ----- DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 58 Average Difference: 0.670 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 66 Average Difference: -0.054 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.745 ppm Count: 62 Average Difference: 0.008 +/- 1.759 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 63 Average Difference: 0.410 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 4.486 ppm Count: 60 Average Difference: -1.324 +/- 4.322 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 60 Average Difference: 0.003 +/- 0.497 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.467 -0.007 RESID 134 (A): CA 52.163 52.163 51.577 0.586 RESID 134 (A): CB 19.708 19.708 19.956 -0.248 RESID 134 (A): H 7.972 7.972 8.246 -0.274 RESID 135 (C): N 117.054 117.054 120.006 -2.952 RESID 135 (C): HA 5.102 5.102 4.499 0.603 RESID 135 (C): C 173.377 173.377 175.284 -1.907 RESID 135 (C): CA 57.975 57.975 58.752 -0.777 RESID 135 (C): CB 46.350 46.350 27.033 19.317 RESID 135 (C): H 8.498 8.498 8.526 -0.028 RESID 136 (Q): N 119.289 119.289 119.906 -0.617 RESID 136 (Q): HA 4.706 4.706 4.717 -0.011 RESID 136 (Q): C 174.263 174.263 174.172 0.091 RESID 136 (Q): CA 54.585 54.585 54.337 0.249 RESID 136 (Q): CB 32.302 32.302 32.741 -0.439 RESID 136 (Q): H 9.304 9.304 8.533 0.771 RESID 137 (F): N 126.361 126.361 121.899 4.462 RESID 137 (F): HA 5.178 5.178 4.747 0.431 RESID 137 (F): C 175.508 175.508 174.521 0.987 RESID 137 (F): CA 56.522 56.522 56.893 -0.371 RESID 137 (F): CB 40.537 40.537 40.994 -0.457 RESID 137 (F): H 8.930 8.930 8.576 0.354 RESID 138 (S): N 119.986 119.986 121.285 -1.299 RESID 138 (S): HA 4.331 4.331 4.148 0.183 RESID 138 (S): C 170.416 170.416 171.070 -0.654 RESID 138 (S): CA 57.007 57.007 56.310 0.697 RESID 138 (S): CB 65.241 65.241 64.211 1.030 RESID 138 (S): H 8.157 8.157 8.123 0.034 RESID 139 (H): HA 4.902 4.902 4.723 0.179 RESID 139 (H): C 173.392 173.392 172.928 0.464 RESID 139 (H): CA 55.069 55.069 53.929 1.140 RESID 139 (H): CB 31.818 31.818 32.569 -0.751 RESID 139 (H): H 8.013 8.013 7.576 0.437 RESID 140 (V): N 122.103 122.103 121.075 1.028 RESID 140 (V): HA 4.279 4.279 4.341 -0.062 RESID 140 (V): C 173.600 173.600 174.072 -0.472 RESID 140 (V): CA 61.850 61.850 61.614 0.235 RESID 140 (V): CB 34.724 34.724 33.986 0.738 RESID 140 (V): H 8.899 8.899 9.190 -0.291 RESID 141 (N): N 122.599 122.599 124.074 -1.475 RESID 141 (N): HA 5.121 5.121 5.219 -0.098 RESID 141 (N): C 174.540 174.540 173.749 0.791 RESID 141 (N): CA 52.647 52.647 52.255 0.392 RESID 141 (N): CB 41.021 41.021 41.258 -0.237 RESID 141 (N): H 8.622 8.622 8.677 -0.055 RESID 142 (S): N 118.090 118.090 117.027 1.063 RESID 142 (S): HA 4.706 4.706 4.822 -0.116 RESID 142 (S): C 174.769 174.769 173.971 0.798 RESID 142 (S): CA 57.491 57.491 56.345 1.146 RESID 142 (S): CB 64.757 64.757 65.581 -0.823 RESID 142 (S): H 8.733 8.733 8.419 0.314 RESID 143 (R): N 122.211 122.211 119.549 2.662 RESID 143 (R): HA 4.265 4.265 4.353 -0.088 RESID 143 (R): C 176.454 176.454 177.242 -0.788 RESID 143 (R): CA 57.975 57.975 57.553 0.422 RESID 143 (R): CB 29.396 29.396 30.309 -0.913 RESID 143 (R): H 8.818 8.818 8.534 0.284 RESID 144 (D): N 116.920 116.920 118.732 -1.812 RESID 144 (D): HA 4.655 4.655 4.631 0.024 RESID 144 (D): C 175.611 175.611 176.477 -0.866 RESID 144 (D): CA 54.585 54.585 54.532 0.053 RESID 144 (D): CB 41.021 41.021 41.157 -0.136 RESID 144 (D): H 8.449 8.449 8.470 -0.021 RESID 145 (Q): N 119.023 119.023 119.706 -0.683 RESID 145 (Q): HA 4.523 4.523 4.300 0.223 RESID 145 (Q): C 174.263 174.263 174.494 -0.231 RESID 145 (Q): CA 55.069 55.069 56.736 -1.667 RESID 145 (Q): CB 30.365 30.365 27.573 2.792 RESID 145 (Q): H 7.968 7.968 8.301 -0.333 RESID 146 (C): N 120.652 120.652 125.349 -4.697 RESID 146 (C): HA 4.907 4.907 5.312 -0.405 RESID 146 (C): C 174.263 174.263 173.657 0.606 RESID 146 (C): CA 56.038 56.038 57.591 -1.553 RESID 146 (C): CB 41.021 41.021 26.750 14.271 RESID 146 (C): H 8.221 8.221 8.803 -0.582 RESID 147 (N): N 123.095 123.095 126.590 -3.495 RESID 147 (N): HA 5.168 5.168 4.979 0.189 RESID 147 (N): C 174.574 174.574 173.836 0.738 RESID 147 (N): CA 52.647 52.647 52.073 0.574 RESID 147 (N): CB 43.928 43.928 41.948 1.980 RESID 147 (N): H 9.126 9.126 8.461 0.665 RESID 148 (D): N 121.585 121.585 118.623 2.962 RESID 148 (D): HA 5.141 5.141 4.987 0.154 RESID 148 (D): C 174.302 174.302 177.162 -2.860 RESID 148 (D): CA 53.616 53.616 53.981 -0.365 RESID 148 (D): CB 41.990 41.990 41.910 0.080 RESID 148 (D): H 9.053 9.053 8.356 0.697 RESID 149 (Y): N 118.208 118.208 123.163 -4.955 RESID 149 (Y): HA 4.257 4.257 4.288 -0.031 RESID 149 (Y): C 176.830 176.830 177.375 -0.545 RESID 149 (Y): CA 63.304 63.304 64.103 -0.799 RESID 149 (Y): CB 39.568 39.568 39.023 0.545 RESID 149 (Y): H 9.149 9.149 9.158 -0.009 RESID 150 (Q): N 117.068 117.068 118.105 -1.037 RESID 150 (Q): HA 3.743 3.743 3.986 -0.243 RESID 150 (Q): C 177.504 177.504 178.367 -0.863 RESID 150 (Q): CA 58.944 58.944 59.553 -0.609 RESID 150 (Q): CB 27.458 27.458 28.483 -1.025 RESID 150 (Q): H 8.493 8.493 8.793 -0.300 RESID 151 (H): N 118.964 118.964 119.725 -0.761 RESID 151 (H): HA 3.968 3.968 4.148 -0.180 RESID 151 (H): C 178.398 178.398 177.661 0.737 RESID 151 (H): CA 59.913 59.913 58.827 1.086 RESID 151 (H): CB 28.912 28.912 29.790 -0.878 RESID 151 (H): H 8.382 8.382 9.108 -0.726 RESID 152 (W): N 119.208 119.208 120.010 -0.802 RESID 152 (W): HA 4.593 4.593 4.329 0.264 RESID 152 (W): C 177.283 177.283 178.295 -1.012 RESID 152 (W): CA 58.460 58.460 59.916 -1.456 RESID 152 (W): CB 29.880 29.880 29.616 0.264 RESID 152 (W): H 7.639 7.639 8.847 -1.208 RESID 153 (K): N 122.259 122.259 119.368 2.891 RESID 153 (K): HA 2.568 2.568 2.462 0.106 RESID 153 (K): C 179.409 179.409 178.806 0.603 RESID 153 (K): CA 59.428 59.428 59.380 0.048 RESID 153 (K): CB 31.818 31.818 31.767 0.051 RESID 153 (K): H 8.469 8.469 8.139 0.330 RESID 154 (D): N 120.289 120.289 118.754 1.535 RESID 154 (D): HA 4.184 4.184 4.347 -0.163 RESID 154 (D): C 179.046 179.046 178.142 0.904 RESID 154 (D): CA 57.007 57.007 57.187 -0.180 RESID 154 (D): CB 39.568 39.568 40.598 -1.030 RESID 154 (D): H 8.097 8.097 7.639 0.458 RESID 155 (E): N 123.229 123.229 121.008 2.221 RESID 155 (E): HA 3.825 3.825 3.910 -0.085 RESID 155 (E): C 177.841 177.841 178.618 -0.777 RESID 155 (E): CA 58.944 58.944 59.486 -0.542 RESID 155 (E): CB 29.396 29.396 29.737 -0.341 RESID 155 (E): H 8.264 8.264 8.170 0.094 RESID 156 (A): N 121.555 121.555 120.228 1.327 RESID 156 (A): HA 2.681 2.681 3.179 -0.498 RESID 156 (A): C 178.190 178.190 179.069 -0.879 RESID 156 (A): CA 55.069 55.069 54.539 0.530 RESID 156 (A): CB 17.286 17.286 17.606 -0.320 RESID 156 (A): H 8.086 8.086 8.636 -0.550 RESID 157 (G): N 101.908 101.908 106.506 -4.598 RESID 157 (G): C 176.493 176.493 176.203 0.290 RESID 157 (G): CA 47.319 47.319 46.875 0.444 RESID 157 (G): H 7.258 7.258 7.411 -0.153 RESID 158 (K): N 122.644 122.644 122.497 0.147 RESID 158 (K): HA 3.822 3.822 3.921 -0.099 RESID 158 (K): C 179.681 179.681 178.783 0.898 RESID 158 (K): CA 59.428 59.428 59.600 -0.172 RESID 158 (K): CB 33.271 33.271 32.191 1.079 RESID 158 (K): H 7.926 7.926 7.833 0.093 RESID 159 (Q): N 118.097 118.097 119.268 -1.171 RESID 159 (Q): HA 3.901 3.901 4.041 -0.140 RESID 159 (Q): C 180.679 180.679 178.157 2.522 RESID 159 (Q): CA 58.460 58.460 59.259 -0.799 RESID 159 (Q): CB 27.458 27.458 28.538 -1.080 RESID 159 (Q): H 8.385 8.385 8.498 -0.113 RESID 160 (C): N 116.111 116.111 117.642 -1.531 RESID 160 (C): HA 4.675 4.675 4.363 0.312 RESID 160 (C): C 175.806 175.806 176.858 -1.052 RESID 160 (C): CA 55.069 55.069 61.042 -5.973 RESID 160 (C): CB 33.271 33.271 26.534 6.737 RESID 160 (C): H 8.235 8.235 7.686 0.549 RESID 161 (K): N 117.831 117.831 118.557 -0.726 RESID 161 (K): HA 4.265 4.265 4.194 0.071 RESID 161 (K): C 176.998 176.998 179.100 -2.102 RESID 161 (K): CA 58.944 58.944 58.821 0.123 RESID 161 (K): CB 32.302 32.302 32.100 0.202 RESID 161 (K): H 7.562 7.562 8.169 -0.607 RESID 162 (T): N 107.472 107.472 113.153 -5.681 RESID 162 (T): HA 4.183 4.183 4.119 0.064 RESID 162 (T): C 175.313 175.313 174.688 0.625 RESID 162 (T): CA 62.819 62.819 64.081 -1.262 RESID 162 (T): CB 70.085 70.085 68.962 1.123 RESID 162 (T): H 7.294 7.294 8.197 -0.903 RESID 163 (K): N 123.118 123.118 120.813 2.305 RESID 163 (K): HA 4.404 4.404 4.304 0.100 RESID 163 (K): C 175.041 175.041 175.338 -0.297 RESID 163 (K): CA 55.553 55.553 56.444 -0.891 RESID 163 (K): CB 33.271 33.271 33.263 0.008 RESID 163 (K): H 7.514 7.514 7.508 0.006 RESID 164 (K): N 118.897 118.897 119.062 -0.165 RESID 164 (K): HA 4.980 4.980 4.575 0.405 RESID 164 (K): C 177.296 177.296 175.058 2.238 RESID 164 (K): CA 53.616 53.616 54.730 -1.114 RESID 164 (K): CB 34.724 34.724 34.235 0.489 RESID 164 (K): H 8.163 8.163 8.006 0.157 RESID 165 (S): N 118.127 118.127 114.689 3.438 RESID 165 (S): HA 4.632 4.632 4.416 0.216 RESID 165 (S): C 175.533 175.533 176.035 -0.502 RESID 165 (S): CA 57.007 57.007 58.167 -1.160 RESID 165 (S): CB 65.241 65.241 64.396 0.845 RESID 165 (S): H 9.057 9.057 8.273 0.784 RESID 166 (K): N 116.351 116.351 122.598 -6.247 RESID 166 (K): HA 4.155 4.155 4.143 0.012 RESID 166 (K): C 173.900 173.900 177.512 -3.612 RESID 166 (K): CA 58.460 58.460 58.172 0.288 RESID 166 (K): CB 31.818 31.818 32.329 -0.511 RESID 166 (K): H 7.997 7.997 8.623 -0.626 RESID 167 (G): C 173.041 173.041 173.721 -0.680 RESID 167 (G): CA 45.381 45.381 44.239 1.142 RESID 168 (N): N 117.305 117.305 116.353 0.952 RESID 168 (N): HA 4.427 4.427 4.239 0.188 RESID 168 (N): C 173.967 173.967 174.913 -0.946 RESID 168 (N): CA 54.100 54.100 53.648 0.452 RESID 168 (N): CB 37.631 37.631 37.501 0.130 RESID 168 (N): H 8.411 8.411 7.799 0.612 RESID 169 (K): N 118.275 118.275 118.181 0.094 RESID 169 (K): HA 4.544 4.544 4.334 0.210 RESID 169 (K): C 175.844 175.844 175.174 0.670 RESID 169 (K): CA 55.069 55.069 55.724 -0.655 RESID 169 (K): CB 33.756 33.756 34.068 -0.312 RESID 169 (K): H 7.526 7.526 7.707 -0.181 RESID 170 (D): N 122.866 122.866 117.840 5.026 RESID 170 (D): HA 4.662 4.662 4.919 -0.257 RESID 170 (D): C 175.922 175.922 174.962 0.960 RESID 170 (D): CA 55.069 55.069 53.303 1.766 RESID 170 (D): CB 41.506 41.506 43.762 -2.256 RESID 170 (D): H 8.422 8.422 8.443 -0.021 RESID 171 (M): N 120.149 120.149 119.464 0.685 RESID 171 (M): HA 4.617 4.617 5.111 -0.494 RESID 171 (M): C 174.393 174.393 174.922 -0.529 RESID 171 (M): CA 56.038 56.038 54.789 1.249 RESID 171 (M): CB 34.240 34.240 36.759 -2.519 RESID 171 (M): H 8.094 8.094 8.687 -0.593 RESID 172 (I): N 114.025 114.025 118.398 -4.373 RESID 172 (I): HA 4.588 4.588 4.543 0.045 RESID 172 (I): C 175.702 175.702 174.466 1.236 RESID 172 (I): CA 58.944 58.944 59.961 -1.017 RESID 172 (I): CB 41.990 41.990 39.469 2.521 RESID 172 (I): H 8.607 8.607 8.974 -0.367 RESID 173 (V): N 123.258 123.258 120.091 3.167 RESID 173 (V): HA 4.595 4.595 4.633 -0.038 RESID 173 (V): C 175.780 175.780 175.853 -0.073 RESID 173 (V): CA 62.335 62.335 61.911 0.424 RESID 173 (V): CB 32.302 32.302 33.237 -0.935 RESID 173 (V): H 8.470 8.470 8.180 0.290 RESID 174 (R): N 130.996 130.996 129.956 1.040 RESID 174 (R): HA 4.480 4.480 4.297 0.183 RESID 174 (R): C 175.870 175.870 176.178 -0.308 RESID 174 (R): CA 56.522 56.522 57.661 -1.139 RESID 174 (R): CB 31.818 31.818 30.992 0.826 RESID 174 (R): H 9.371 9.371 8.712 0.659 RESID 175 (S): N 110.900 110.900 112.650 -1.750 RESID 175 (S): HA 4.699 4.699 4.823 -0.124 RESID 175 (S): C 171.725 171.725 172.903 -1.178 RESID 175 (S): CA 57.491 57.491 57.070 0.421 RESID 175 (S): CB 64.757 64.757 65.054 -0.297 RESID 175 (S): H 7.742 7.742 7.826 -0.084 RESID 176 (F): N 117.024 117.024 121.900 -4.876 RESID 176 (F): HA 5.540 5.540 5.055 0.485 RESID 176 (F): C 172.941 172.941 173.144 -0.203 RESID 176 (F): CA 57.491 57.491 58.270 -0.779 RESID 176 (F): CB 41.990 41.990 42.097 -0.107 RESID 176 (F): H 8.234 8.234 8.532 -0.298 RESID 177 (A): N 124.428 124.428 127.350 -2.922 RESID 177 (A): HA 4.546 4.546 4.140 0.406 RESID 177 (A): C 176.337 176.337 174.317 2.020 RESID 177 (A): CA 51.678 51.678 51.236 0.442 RESID 177 (A): CB 22.130 22.130 21.913 0.216 RESID 177 (A): H 9.206 9.206 8.280 0.926 RESID 178 (V): N 114.195 114.195 118.593 -4.398 RESID 178 (V): HA 4.452 4.452 3.518 0.934 RESID 178 (V): C 175.844 175.844 174.350 1.494 RESID 178 (V): CA 61.366 61.366 62.928 -1.562 RESID 178 (V): CB 33.271 33.271 31.506 1.765 RESID 178 (V): H 7.958 7.958 7.961 -0.003 RESID 179 (L): N 119.734 119.734 123.778 -4.044 RESID 179 (L): HA 4.532 4.532 4.491 0.041 RESID 179 (L): C 175.598 175.598 177.707 -2.109 RESID 179 (L): CA 53.131 53.131 54.001 -0.870 RESID 179 (L): CB 41.506 41.506 42.645 -1.139 RESID 179 (L): H 7.404 7.404 8.427 -1.023 RESID 180 (E): N 116.935 116.935 119.304 -2.369 RESID 180 (E): HA 4.277 4.277 4.593 -0.316 RESID 180 (E): C 173.913 173.913 174.746 -0.833 RESID 180 (E): CA 56.522 56.522 54.225 2.297 RESID 180 (E): CB 28.427 28.427 29.903 -1.476 RESID 180 (E): H 7.962 7.962 8.311 -0.349 RESID 181 (P): HA 4.970 4.970 4.427 0.543 RESID 181 (P): C 177.452 177.452 175.640 1.812 RESID 181 (P): CA 62.819 62.819 62.803 0.016 RESID 181 (P): CB 32.302 32.302 32.577 -0.275 RESID 182 (C): N 117.875 117.875 120.807 -2.932 RESID 182 (C): HA 4.819 4.819 4.871 -0.052 RESID 182 (C): C 172.799 172.799 174.745 -1.946 RESID 182 (C): CA 54.585 54.585 56.782 -2.197 RESID 182 (C): CB 46.350 46.350 30.181 16.169 RESID 182 (C): H 8.637 8.637 8.196 0.441 RESID 183 (A): N 124.162 124.162 123.375 0.787 RESID 183 (A): HA 4.247 4.247 4.089 0.158 RESID 183 (A): C 176.078 176.078 178.432 -2.354 RESID 183 (A): CA 51.194 51.194 52.811 -1.617 RESID 183 (A): CB 20.192 20.192 19.129 1.063 RESID 183 (A): H 8.168 8.168 8.726 -0.558 RESID 184 (L): N 120.704 120.704 119.271 1.433 RESID 184 (L): HA 4.139 4.139 3.958 0.181 RESID 184 (L): C 176.933 176.933 177.393 -0.460 RESID 184 (L): CA 57.491 57.491 57.821 -0.330 RESID 184 (L): CB 41.021 41.021 41.590 -0.569 RESID 184 (L): H 8.320 8.320 8.481 -0.161 RESID 185 (D): N 119.978 119.978 118.811 1.167 RESID 185 (D): HA 4.398 4.398 4.634 -0.236 RESID 185 (D): C 174.378 174.378 174.537 -0.159 RESID 185 (D): CA 55.553 55.553 53.846 1.707 RESID 185 (D): CB 40.053 40.053 40.850 -0.797 RESID 185 (D): H 8.586 8.586 8.346 0.240 RESID 186 (M): N 115.143 115.143 117.853 -2.710 RESID 186 (M): HA 4.820 4.820 4.868 -0.048 RESID 186 (M): C 175.365 175.365 173.523 1.842 RESID 186 (M): CA 55.069 55.069 55.027 0.042 RESID 186 (M): CB 38.599 38.599 38.097 0.502 RESID 186 (M): H 7.085 7.085 7.820 -0.735 RESID 187 (F): N 119.534 119.534 118.057 1.477 RESID 187 (F): HA 5.538 5.538 5.407 0.131 RESID 187 (F): C 177.828 177.828 177.223 0.605 RESID 187 (F): CA 57.975 57.975 57.137 0.838 RESID 187 (F): CB 43.928 43.928 42.883 1.045 RESID 187 (F): H 9.664 9.664 9.387 0.277 RESID 188 (T): N 113.981 113.981 118.082 -4.101 RESID 188 (T): HA 4.955 4.955 4.578 0.377 RESID 188 (T): C 173.317 173.317 174.659 -1.342 RESID 188 (T): CA 63.304 63.304 64.236 -0.932 RESID 188 (T): CB 70.085 70.085 69.664 0.421 RESID 188 (T): H 8.923 8.923 8.642 0.281 RESID 189 (G): N 105.991 105.991 106.925 -0.934 RESID 189 (G): C 170.234 170.234 170.925 -0.691 RESID 189 (G): CA 44.897 44.897 45.225 -0.328 RESID 189 (G): H 6.724 6.724 7.441 -0.717 RESID 190 (V): N 116.180 116.180 118.747 -2.567 RESID 190 (V): HA 4.874 4.874 4.357 0.517 RESID 190 (V): C 182.818 182.818 172.988 9.830 RESID 190 (V): CA 58.944 58.944 59.165 -0.221 RESID 190 (V): CB 35.209 35.209 35.367 -0.158 RESID 190 (V): H 8.336 8.336 8.698 -0.362 RESID 191 (E): N 125.398 125.398 126.010 -0.612 RESID 191 (E): HA 5.134 5.134 4.760 0.374 RESID 191 (E): C 174.923 174.923 174.788 0.135 RESID 191 (E): CA 53.616 53.616 54.764 -1.148 RESID 191 (E): CB 32.787 32.787 32.054 0.733 RESID 191 (E): H 9.137 9.137 8.450 0.687 RESID 192 (F): N 116.876 116.876 117.702 -0.826 RESID 192 (F): HA 5.462 5.462 5.356 0.106 RESID 192 (F): C 172.188 172.188 173.437 -1.249 RESID 192 (F): CA 56.038 56.038 56.239 -0.201 RESID 192 (F): CB 41.506 41.506 41.828 -0.322 RESID 192 (F): H 8.258 8.258 8.419 -0.161 RESID 193 (V): N 118.786 118.786 120.660 -1.874 RESID 193 (V): HA 4.759 4.759 4.474 0.285 RESID 193 (V): C 175.819 175.819 175.508 0.311 RESID 193 (V): CA 61.366 61.366 61.282 0.083 RESID 193 (V): CB 34.240 34.240 33.827 0.413 RESID 193 (V): H 8.480 8.480 8.115 0.365 RESID 194 (C): N 125.243 125.243 123.928 1.315 RESID 194 (C): HA 5.879 5.879 5.402 0.477 RESID 194 (C): C 174.790 174.790 174.292 0.498 RESID 194 (C): CA 51.194 51.194 58.097 -6.903 RESID 194 (C): CB 38.599 38.599 30.334 8.265 RESID 194 (C): H 9.176 9.176 9.210 -0.034 RESID 195 (C): N 121.659 121.659 120.671 0.988 RESID 195 (C): HA 5.375 5.375 4.875 0.500 RESID 195 (C): C 171.582 171.582 172.644 -1.062 RESID 195 (C): CA 53.131 53.131 57.967 -4.836 RESID 195 (C): CB 45.381 45.381 30.872 14.509 RESID 195 (C): H 9.619 9.619 8.872 0.747 RESID 196 (P): HA 4.734 4.734 4.660 0.074 RESID 196 (P): C 175.373 175.373 176.303 -0.930 RESID 196 (P): CA 63.304 63.304 63.080 0.224 RESID 196 (P): CB 32.302 32.302 31.731 0.571 N HA C CA CB H RESID 135 (C): -2.952 0.603 -1.907 -0.777 19.317 -0.028 RESID 136 (Q): -0.617 -0.011 0.091 0.249 -0.439 0.771 RESID 137 (F): 4.462 0.431 0.987 -0.371 -0.457 0.354 RESID 138 (S): -1.299 0.183 -0.654 0.697 1.030 0.034 RESID 139 (H): ----- 0.179 0.464 1.140 -0.751 0.437 RESID 140 (V): 1.028 -0.062 -0.472 0.235 0.738 -0.291 RESID 141 (N): -1.475 -0.098 0.791 0.392 -0.237 -0.055 RESID 142 (S): 1.063 -0.116 0.798 1.146 -0.823 0.314 RESID 143 (R): 2.662 -0.088 -0.788 0.422 -0.913 0.284 RESID 144 (D): -1.812 0.024 -0.866 0.053 -0.136 -0.021 RESID 145 (Q): -0.683 0.223 -0.231 -1.667 2.792 -0.333 RESID 146 (C): -4.697 -0.405 0.606 -1.553 14.271 -0.582 RESID 147 (N): -3.495 0.189 0.738 0.574 1.980 0.665 RESID 148 (D): 2.962 0.154 -2.860 -0.365 0.080 0.697 RESID 149 (Y): -4.955 -0.031 -0.545 -0.799 0.545 -0.009 RESID 150 (Q): -1.037 -0.243 -0.863 -0.609 -1.025 -0.300 RESID 151 (H): -0.761 -0.180 0.737 1.086 -0.878 -0.726 RESID 152 (W): -0.802 0.264 -1.012 -1.456 0.264 -1.208 RESID 153 (K): 2.891 0.106 0.603 0.048 0.051 0.330 RESID 154 (D): 1.535 -0.163 0.904 -0.180 -1.030 0.458 RESID 155 (E): 2.221 -0.085 -0.777 -0.542 -0.341 0.094 RESID 156 (A): 1.327 -0.498 -0.879 0.530 -0.320 -0.550 RESID 157 (G): -4.598 ----- 0.290 0.444 ----- -0.153 RESID 158 (K): 0.147 -0.099 0.898 -0.172 1.079 0.093 RESID 159 (Q): -1.171 -0.140 2.522 -0.799 -1.080 -0.113 RESID 160 (C): -1.531 0.312 -1.052 -5.973 6.737 0.549 RESID 161 (K): -0.726 0.071 -2.102 0.123 0.202 -0.607 RESID 162 (T): -5.681 0.064 0.625 -1.262 1.123 -0.903 RESID 163 (K): 2.305 0.100 -0.297 -0.891 0.008 0.006 RESID 164 (K): -0.165 0.405 2.238 -1.114 0.489 0.157 RESID 165 (S): 3.438 0.216 -0.502 -1.160 0.845 0.784 RESID 166 (K): -6.247 0.012 -3.612 0.288 -0.511 -0.626 RESID 167 (G): ----- ----- -0.680 1.142 ----- ----- RESID 168 (N): 0.952 0.188 -0.946 0.452 0.130 0.612 RESID 169 (K): 0.094 0.210 0.670 -0.655 -0.312 -0.181 RESID 170 (D): 5.026 -0.257 0.960 1.766 -2.256 -0.021 RESID 171 (M): 0.685 -0.494 -0.529 1.249 -2.519 -0.593 RESID 172 (I): -4.373 0.045 1.236 -1.017 2.521 -0.367 RESID 173 (V): 3.167 -0.038 -0.073 0.424 -0.935 0.290 RESID 174 (R): 1.040 0.183 -0.308 -1.139 0.826 0.659 RESID 175 (S): -1.750 -0.124 -1.178 0.421 -0.297 -0.084 RESID 176 (F): -4.876 0.485 -0.203 -0.779 -0.107 -0.298 RESID 177 (A): -2.922 0.406 2.020 0.442 0.216 0.926 RESID 178 (V): -4.398 0.934 1.494 -1.562 1.765 -0.003 RESID 179 (L): -4.044 0.041 -2.109 -0.870 -1.139 -1.023 RESID 180 (E): -2.369 -0.316 -0.833 2.297 -1.476 -0.349 RESID 181 (P): ----- 0.543 1.812 0.016 -0.275 ----- RESID 182 (C): -2.932 -0.052 -1.946 -2.197 16.169 0.441 RESID 183 (A): 0.787 0.158 -2.354 -1.617 1.063 -0.558 RESID 184 (L): 1.433 0.181 -0.460 -0.330 -0.569 -0.161 RESID 185 (D): 1.167 -0.236 -0.159 1.707 -0.797 0.240 RESID 186 (M): -2.710 -0.048 1.842 0.042 0.502 -0.735 RESID 187 (F): 1.477 0.131 0.605 0.838 1.045 0.277 RESID 188 (T): -4.101 0.377 -1.342 -0.932 0.421 0.281 RESID 189 (G): -0.934 ----- -0.691 -0.328 ----- -0.717 RESID 190 (V): -2.567 0.517 9.830 -0.221 -0.158 -0.362 RESID 191 (E): -0.612 0.374 0.135 -1.148 0.733 0.687 RESID 192 (F): -0.826 0.106 -1.249 -0.201 -0.322 -0.161 RESID 193 (V): -1.874 0.285 0.311 0.083 0.413 0.365 RESID 194 (C): 1.315 0.477 0.498 -6.903 8.265 -0.034 RESID 195 (C): 0.988 0.500 -1.062 -4.836 14.509 0.747 RESID 196 (P): ----- 0.074 -0.930 0.224 0.571 ----- DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 58 Average Difference: 0.721 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 66 Average Difference: -0.048 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.755 ppm Count: 62 Average Difference: 0.028 +/- 1.769 ppm DATA CS_STAT_INFO CA RMS: 1.594 ppm Count: 63 Average Difference: 0.402 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 4.505 ppm Count: 60 Average Difference: -1.339 +/- 4.338 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 60 Average Difference: 0.015 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.363 0.097 RESID 134 (A): CA 52.163 52.163 52.070 0.093 RESID 134 (A): CB 19.708 19.708 19.646 0.062 RESID 134 (A): H 7.972 7.972 7.866 0.106 RESID 135 (C): N 117.054 117.054 119.697 -2.643 RESID 135 (C): HA 5.102 5.102 4.386 0.716 RESID 135 (C): C 173.377 173.377 174.966 -1.589 RESID 135 (C): CA 57.975 57.975 59.363 -1.388 RESID 135 (C): CB 46.350 46.350 27.199 19.151 RESID 135 (C): H 8.498 8.498 8.517 -0.019 RESID 136 (Q): N 119.289 119.289 119.973 -0.684 RESID 136 (Q): HA 4.706 4.706 4.721 -0.015 RESID 136 (Q): C 174.263 174.263 174.200 0.063 RESID 136 (Q): CA 54.585 54.585 54.267 0.318 RESID 136 (Q): CB 32.302 32.302 32.739 -0.437 RESID 136 (Q): H 9.304 9.304 8.526 0.778 RESID 137 (F): N 126.361 126.361 121.830 4.531 RESID 137 (F): HA 5.178 5.178 4.752 0.426 RESID 137 (F): C 175.508 175.508 174.522 0.986 RESID 137 (F): CA 56.522 56.522 56.925 -0.403 RESID 137 (F): CB 40.537 40.537 41.017 -0.480 RESID 137 (F): H 8.930 8.930 8.573 0.357 RESID 138 (S): N 119.986 119.986 121.107 -1.121 RESID 138 (S): HA 4.331 4.331 4.157 0.174 RESID 138 (S): C 170.416 170.416 171.079 -0.663 RESID 138 (S): CA 57.007 57.007 56.277 0.730 RESID 138 (S): CB 65.241 65.241 64.189 1.052 RESID 138 (S): H 8.157 8.157 8.111 0.046 RESID 139 (H): HA 4.902 4.902 4.716 0.186 RESID 139 (H): C 173.392 173.392 172.888 0.504 RESID 139 (H): CA 55.069 55.069 53.879 1.190 RESID 139 (H): CB 31.818 31.818 32.538 -0.720 RESID 139 (H): H 8.013 8.013 7.599 0.414 RESID 140 (V): N 122.103 122.103 121.493 0.610 RESID 140 (V): HA 4.279 4.279 4.376 -0.097 RESID 140 (V): C 173.600 173.600 174.185 -0.585 RESID 140 (V): CA 61.850 61.850 61.340 0.510 RESID 140 (V): CB 34.724 34.724 33.600 1.124 RESID 140 (V): H 8.899 8.899 9.165 -0.266 RESID 141 (N): N 122.599 122.599 123.306 -0.707 RESID 141 (N): HA 5.121 5.121 5.164 -0.043 RESID 141 (N): C 174.540 174.540 173.695 0.845 RESID 141 (N): CA 52.647 52.647 52.289 0.358 RESID 141 (N): CB 41.021 41.021 41.534 -0.513 RESID 141 (N): H 8.622 8.622 8.663 -0.041 RESID 142 (S): N 118.090 118.090 116.363 1.727 RESID 142 (S): HA 4.706 4.706 4.864 -0.158 RESID 142 (S): C 174.769 174.769 174.204 0.565 RESID 142 (S): CA 57.491 57.491 56.986 0.505 RESID 142 (S): CB 64.757 64.757 66.157 -1.400 RESID 142 (S): H 8.733 8.733 8.327 0.406 RESID 143 (R): N 122.211 122.211 120.508 1.703 RESID 143 (R): HA 4.265 4.265 4.258 0.007 RESID 143 (R): C 176.454 176.454 176.997 -0.543 RESID 143 (R): CA 57.975 57.975 58.324 -0.349 RESID 143 (R): CB 29.396 29.396 30.296 -0.900 RESID 143 (R): H 8.818 8.818 8.706 0.112 RESID 144 (D): N 116.920 116.920 117.953 -1.033 RESID 144 (D): HA 4.655 4.655 4.623 0.032 RESID 144 (D): C 175.611 175.611 176.539 -0.928 RESID 144 (D): CA 54.585 54.585 54.747 -0.162 RESID 144 (D): CB 41.021 41.021 41.158 -0.138 RESID 144 (D): H 8.449 8.449 8.545 -0.096 RESID 145 (Q): N 119.023 119.023 119.668 -0.645 RESID 145 (Q): HA 4.523 4.523 4.301 0.222 RESID 145 (Q): C 174.263 174.263 174.496 -0.233 RESID 145 (Q): CA 55.069 55.069 56.742 -1.673 RESID 145 (Q): CB 30.365 30.365 27.559 2.806 RESID 145 (Q): H 7.968 7.968 8.300 -0.332 RESID 146 (C): N 120.652 120.652 125.319 -4.667 RESID 146 (C): HA 4.907 4.907 5.304 -0.397 RESID 146 (C): C 174.263 174.263 173.661 0.602 RESID 146 (C): CA 56.038 56.038 57.593 -1.555 RESID 146 (C): CB 41.021 41.021 26.728 14.293 RESID 146 (C): H 8.221 8.221 8.810 -0.589 RESID 147 (N): N 123.095 123.095 126.580 -3.485 RESID 147 (N): HA 5.168 5.168 4.979 0.189 RESID 147 (N): C 174.574 174.574 173.835 0.739 RESID 147 (N): CA 52.647 52.647 52.067 0.580 RESID 147 (N): CB 43.928 43.928 41.932 1.996 RESID 147 (N): H 9.126 9.126 8.452 0.674 RESID 148 (D): N 121.585 121.585 118.753 2.832 RESID 148 (D): HA 5.141 5.141 4.990 0.151 RESID 148 (D): C 174.302 174.302 177.300 -2.998 RESID 148 (D): CA 53.616 53.616 53.827 -0.211 RESID 148 (D): CB 41.990 41.990 42.104 -0.114 RESID 148 (D): H 9.053 9.053 8.335 0.718 RESID 149 (Y): N 118.208 118.208 122.889 -4.681 RESID 149 (Y): HA 4.257 4.257 4.252 0.005 RESID 149 (Y): C 176.830 176.830 177.785 -0.955 RESID 149 (Y): CA 63.304 63.304 63.758 -0.454 RESID 149 (Y): CB 39.568 39.568 39.032 0.536 RESID 149 (Y): H 9.149 9.149 9.208 -0.059 RESID 150 (Q): N 117.068 117.068 117.481 -0.413 RESID 150 (Q): HA 3.743 3.743 4.048 -0.305 RESID 150 (Q): C 177.504 177.504 178.414 -0.910 RESID 150 (Q): CA 58.944 58.944 59.690 -0.746 RESID 150 (Q): CB 27.458 27.458 28.225 -0.767 RESID 150 (Q): H 8.493 8.493 9.015 -0.522 RESID 151 (H): N 118.964 118.964 119.606 -0.642 RESID 151 (H): HA 3.968 3.968 4.136 -0.168 RESID 151 (H): C 178.398 178.398 177.680 0.718 RESID 151 (H): CA 59.913 59.913 58.868 1.045 RESID 151 (H): CB 28.912 28.912 29.833 -0.921 RESID 151 (H): H 8.382 8.382 9.086 -0.704 RESID 152 (W): N 119.208 119.208 120.004 -0.796 RESID 152 (W): HA 4.593 4.593 4.331 0.262 RESID 152 (W): C 177.283 177.283 178.292 -1.009 RESID 152 (W): CA 58.460 58.460 59.937 -1.477 RESID 152 (W): CB 29.880 29.880 29.613 0.267 RESID 152 (W): H 7.639 7.639 8.836 -1.197 RESID 153 (K): N 122.259 122.259 119.382 2.877 RESID 153 (K): HA 2.568 2.568 2.484 0.084 RESID 153 (K): C 179.409 179.409 178.787 0.622 RESID 153 (K): CA 59.428 59.428 59.389 0.039 RESID 153 (K): CB 31.818 31.818 31.721 0.097 RESID 153 (K): H 8.469 8.469 8.099 0.370 RESID 154 (D): N 120.289 120.289 118.796 1.493 RESID 154 (D): HA 4.184 4.184 4.318 -0.134 RESID 154 (D): C 179.046 179.046 178.053 0.993 RESID 154 (D): CA 57.007 57.007 57.653 -0.646 RESID 154 (D): CB 39.568 39.568 40.804 -1.236 RESID 154 (D): H 8.097 8.097 7.620 0.477 RESID 155 (E): N 123.229 123.229 121.086 2.143 RESID 155 (E): HA 3.825 3.825 3.917 -0.092 RESID 155 (E): C 177.841 177.841 178.613 -0.772 RESID 155 (E): CA 58.944 58.944 59.451 -0.507 RESID 155 (E): CB 29.396 29.396 29.714 -0.318 RESID 155 (E): H 8.264 8.264 8.147 0.117 RESID 156 (A): N 121.555 121.555 120.213 1.342 RESID 156 (A): HA 2.681 2.681 3.185 -0.504 RESID 156 (A): C 178.190 178.190 179.081 -0.891 RESID 156 (A): CA 55.069 55.069 54.518 0.551 RESID 156 (A): CB 17.286 17.286 17.612 -0.326 RESID 156 (A): H 8.086 8.086 8.633 -0.547 RESID 157 (G): N 101.908 101.908 106.485 -4.577 RESID 157 (G): C 176.493 176.493 176.190 0.303 RESID 157 (G): CA 47.319 47.319 46.855 0.464 RESID 157 (G): H 7.258 7.258 7.412 -0.154 RESID 158 (K): N 122.644 122.644 122.479 0.165 RESID 158 (K): HA 3.822 3.822 3.924 -0.102 RESID 158 (K): C 179.681 179.681 178.793 0.888 RESID 158 (K): CA 59.428 59.428 59.592 -0.163 RESID 158 (K): CB 33.271 33.271 32.193 1.078 RESID 158 (K): H 7.926 7.926 7.834 0.092 RESID 159 (Q): N 118.097 118.097 119.273 -1.176 RESID 159 (Q): HA 3.901 3.901 4.044 -0.143 RESID 159 (Q): C 180.679 180.679 178.148 2.531 RESID 159 (Q): CA 58.460 58.460 59.262 -0.802 RESID 159 (Q): CB 27.458 27.458 28.545 -1.087 RESID 159 (Q): H 8.385 8.385 8.487 -0.102 RESID 160 (C): N 116.111 116.111 117.823 -1.712 RESID 160 (C): HA 4.675 4.675 4.354 0.321 RESID 160 (C): C 175.806 175.806 176.841 -1.035 RESID 160 (C): CA 55.069 55.069 61.134 -6.065 RESID 160 (C): CB 33.271 33.271 26.530 6.741 RESID 160 (C): H 8.235 8.235 7.651 0.584 RESID 161 (K): N 117.831 117.831 118.504 -0.673 RESID 161 (K): HA 4.265 4.265 4.132 0.133 RESID 161 (K): C 176.998 176.998 178.810 -1.812 RESID 161 (K): CA 58.944 58.944 58.915 0.029 RESID 161 (K): CB 32.302 32.302 32.558 -0.256 RESID 161 (K): H 7.562 7.562 8.073 -0.511 RESID 162 (T): N 107.472 107.472 112.456 -4.984 RESID 162 (T): HA 4.183 4.183 4.088 0.095 RESID 162 (T): C 175.313 175.313 174.642 0.671 RESID 162 (T): CA 62.819 62.819 64.515 -1.696 RESID 162 (T): CB 70.085 70.085 68.973 1.112 RESID 162 (T): H 7.294 7.294 8.159 -0.865 RESID 163 (K): N 123.118 123.118 120.705 2.413 RESID 163 (K): HA 4.404 4.404 4.283 0.121 RESID 163 (K): C 175.041 175.041 175.321 -0.280 RESID 163 (K): CA 55.553 55.553 56.684 -1.131 RESID 163 (K): CB 33.271 33.271 33.431 -0.161 RESID 163 (K): H 7.514 7.514 7.471 0.043 RESID 164 (K): N 118.897 118.897 119.062 -0.165 RESID 164 (K): HA 4.980 4.980 4.551 0.429 RESID 164 (K): C 177.296 177.296 175.049 2.247 RESID 164 (K): CA 53.616 53.616 54.688 -1.072 RESID 164 (K): CB 34.724 34.724 34.234 0.490 RESID 164 (K): H 8.163 8.163 8.011 0.152 RESID 165 (S): N 118.127 118.127 114.833 3.294 RESID 165 (S): HA 4.632 4.632 4.433 0.200 RESID 165 (S): C 175.533 175.533 175.684 -0.151 RESID 165 (S): CA 57.007 57.007 57.953 -0.946 RESID 165 (S): CB 65.241 65.241 64.329 0.912 RESID 165 (S): H 9.057 9.057 8.369 0.688 RESID 166 (K): N 116.351 116.351 121.278 -4.927 RESID 166 (K): HA 4.155 4.155 4.167 -0.012 RESID 166 (K): C 173.900 173.900 177.330 -3.430 RESID 166 (K): CA 58.460 58.460 57.958 0.502 RESID 166 (K): CB 31.818 31.818 32.314 -0.496 RESID 166 (K): H 7.997 7.997 8.585 -0.588 RESID 167 (G): C 173.041 173.041 173.722 -0.681 RESID 167 (G): CA 45.381 45.381 44.239 1.142 RESID 168 (N): N 117.305 117.305 116.376 0.929 RESID 168 (N): HA 4.427 4.427 4.226 0.201 RESID 168 (N): C 173.967 173.967 175.052 -1.085 RESID 168 (N): CA 54.100 54.100 53.811 0.289 RESID 168 (N): CB 37.631 37.631 37.427 0.204 RESID 168 (N): H 8.411 8.411 7.801 0.610 RESID 169 (K): N 118.275 118.275 118.074 0.201 RESID 169 (K): HA 4.544 4.544 4.274 0.270 RESID 169 (K): C 175.844 175.844 175.053 0.791 RESID 169 (K): CA 55.069 55.069 55.890 -0.821 RESID 169 (K): CB 33.756 33.756 33.892 -0.136 RESID 169 (K): H 7.526 7.526 7.737 -0.211 RESID 170 (D): N 122.866 122.866 117.695 5.171 RESID 170 (D): HA 4.662 4.662 4.928 -0.266 RESID 170 (D): C 175.922 175.922 174.894 1.028 RESID 170 (D): CA 55.069 55.069 53.223 1.846 RESID 170 (D): CB 41.506 41.506 43.889 -2.383 RESID 170 (D): H 8.422 8.422 8.357 0.065 RESID 171 (M): N 120.149 120.149 119.351 0.798 RESID 171 (M): HA 4.617 4.617 5.099 -0.482 RESID 171 (M): C 174.393 174.393 174.917 -0.524 RESID 171 (M): CA 56.038 56.038 54.814 1.224 RESID 171 (M): CB 34.240 34.240 36.810 -2.571 RESID 171 (M): H 8.094 8.094 8.688 -0.594 RESID 172 (I): N 114.025 114.025 118.099 -4.074 RESID 172 (I): HA 4.588 4.588 4.524 0.064 RESID 172 (I): C 175.702 175.702 174.346 1.356 RESID 172 (I): CA 58.944 58.944 60.093 -1.149 RESID 172 (I): CB 41.990 41.990 39.265 2.725 RESID 172 (I): H 8.607 8.607 8.954 -0.347 RESID 173 (V): N 123.258 123.258 119.409 3.849 RESID 173 (V): HA 4.595 4.595 4.706 -0.111 RESID 173 (V): C 175.780 175.780 175.745 0.035 RESID 173 (V): CA 62.335 62.335 61.703 0.632 RESID 173 (V): CB 32.302 32.302 32.170 0.132 RESID 173 (V): H 8.470 8.470 8.195 0.275 RESID 174 (R): N 130.996 130.996 127.673 3.323 RESID 174 (R): HA 4.480 4.480 4.304 0.176 RESID 174 (R): C 175.870 175.870 176.379 -0.509 RESID 174 (R): CA 56.522 56.522 57.898 -1.376 RESID 174 (R): CB 31.818 31.818 31.421 0.397 RESID 174 (R): H 9.371 9.371 8.556 0.815 RESID 175 (S): N 110.900 110.900 112.561 -1.661 RESID 175 (S): HA 4.699 4.699 4.784 -0.085 RESID 175 (S): C 171.725 171.725 173.051 -1.326 RESID 175 (S): CA 57.491 57.491 57.274 0.217 RESID 175 (S): CB 64.757 64.757 65.543 -0.785 RESID 175 (S): H 7.742 7.742 7.805 -0.063 RESID 176 (F): N 117.024 117.024 121.501 -4.477 RESID 176 (F): HA 5.540 5.540 5.084 0.456 RESID 176 (F): C 172.941 172.941 173.278 -0.337 RESID 176 (F): CA 57.491 57.491 58.449 -0.958 RESID 176 (F): CB 41.990 41.990 42.036 -0.046 RESID 176 (F): H 8.234 8.234 8.453 -0.219 RESID 177 (A): N 124.428 124.428 127.285 -2.857 RESID 177 (A): HA 4.546 4.546 4.056 0.490 RESID 177 (A): C 176.337 176.337 174.192 2.145 RESID 177 (A): CA 51.678 51.678 51.261 0.417 RESID 177 (A): CB 22.130 22.130 21.976 0.154 RESID 177 (A): H 9.206 9.206 8.363 0.843 RESID 178 (V): N 114.195 114.195 118.589 -4.394 RESID 178 (V): HA 4.452 4.452 3.527 0.925 RESID 178 (V): C 175.844 175.844 174.353 1.491 RESID 178 (V): CA 61.366 61.366 62.942 -1.576 RESID 178 (V): CB 33.271 33.271 31.506 1.765 RESID 178 (V): H 7.958 7.958 7.972 -0.014 RESID 179 (L): N 119.734 119.734 123.823 -4.089 RESID 179 (L): HA 4.532 4.532 4.491 0.041 RESID 179 (L): C 175.598 175.598 177.710 -2.112 RESID 179 (L): CA 53.131 53.131 54.006 -0.875 RESID 179 (L): CB 41.506 41.506 42.644 -1.138 RESID 179 (L): H 7.404 7.404 8.430 -1.026 RESID 180 (E): N 116.935 116.935 119.291 -2.356 RESID 180 (E): HA 4.277 4.277 4.595 -0.318 RESID 180 (E): C 173.913 173.913 174.745 -0.832 RESID 180 (E): CA 56.522 56.522 54.219 2.303 RESID 180 (E): CB 28.427 28.427 29.908 -1.481 RESID 180 (E): H 7.962 7.962 8.313 -0.351 RESID 181 (P): HA 4.970 4.970 4.418 0.552 RESID 181 (P): C 177.452 177.452 175.636 1.816 RESID 181 (P): CA 62.819 62.819 62.800 0.019 RESID 181 (P): CB 32.302 32.302 32.569 -0.267 RESID 182 (C): N 117.875 117.875 120.852 -2.977 RESID 182 (C): HA 4.819 4.819 4.870 -0.051 RESID 182 (C): C 172.799 172.799 174.746 -1.947 RESID 182 (C): CA 54.585 54.585 56.772 -2.187 RESID 182 (C): CB 46.350 46.350 30.181 16.169 RESID 182 (C): H 8.637 8.637 8.197 0.440 RESID 183 (A): N 124.162 124.162 122.826 1.336 RESID 183 (A): HA 4.247 4.247 4.075 0.172 RESID 183 (A): C 176.078 176.078 178.266 -2.188 RESID 183 (A): CA 51.194 51.194 52.867 -1.673 RESID 183 (A): CB 20.192 20.192 19.074 1.118 RESID 183 (A): H 8.168 8.168 8.669 -0.501 RESID 184 (L): N 120.704 120.704 119.405 1.299 RESID 184 (L): HA 4.139 4.139 3.925 0.214 RESID 184 (L): C 176.933 176.933 176.801 0.132 RESID 184 (L): CA 57.491 57.491 57.516 -0.025 RESID 184 (L): CB 41.021 41.021 41.968 -0.947 RESID 184 (L): H 8.320 8.320 8.475 -0.155 RESID 185 (D): N 119.978 119.978 116.428 3.550 RESID 185 (D): HA 4.398 4.398 4.628 -0.230 RESID 185 (D): C 174.378 174.378 174.544 -0.166 RESID 185 (D): CA 55.553 55.553 53.179 2.374 RESID 185 (D): CB 40.053 40.053 39.701 0.352 RESID 185 (D): H 8.586 8.586 8.287 0.299 RESID 186 (M): N 115.143 115.143 117.472 -2.329 RESID 186 (M): HA 4.820 4.820 4.874 -0.054 RESID 186 (M): C 175.365 175.365 173.277 2.088 RESID 186 (M): CA 55.069 55.069 55.391 -0.322 RESID 186 (M): CB 38.599 38.599 38.328 0.271 RESID 186 (M): H 7.085 7.085 7.864 -0.779 RESID 187 (F): N 119.534 119.534 118.080 1.454 RESID 187 (F): HA 5.538 5.538 5.409 0.129 RESID 187 (F): C 177.828 177.828 177.220 0.608 RESID 187 (F): CA 57.975 57.975 57.139 0.836 RESID 187 (F): CB 43.928 43.928 42.889 1.040 RESID 187 (F): H 9.664 9.664 9.392 0.272 RESID 188 (T): N 113.981 113.981 118.083 -4.102 RESID 188 (T): HA 4.955 4.955 4.574 0.381 RESID 188 (T): C 173.317 173.317 174.657 -1.340 RESID 188 (T): CA 63.304 63.304 64.246 -0.942 RESID 188 (T): CB 70.085 70.085 69.649 0.436 RESID 188 (T): H 8.923 8.923 8.636 0.287 RESID 189 (G): N 105.991 105.991 106.784 -0.793 RESID 189 (G): C 170.234 170.234 170.739 -0.505 RESID 189 (G): CA 44.897 44.897 45.166 -0.269 RESID 189 (G): H 6.724 6.724 7.420 -0.696 RESID 190 (V): N 116.180 116.180 118.399 -2.219 RESID 190 (V): HA 4.874 4.874 4.304 0.570 RESID 190 (V): C 182.818 182.818 172.833 9.985 RESID 190 (V): CA 58.944 58.944 59.240 -0.296 RESID 190 (V): CB 35.209 35.209 34.945 0.264 RESID 190 (V): H 8.336 8.336 8.691 -0.355 RESID 191 (E): N 125.398 125.398 125.369 0.029 RESID 191 (E): HA 5.134 5.134 4.812 0.322 RESID 191 (E): C 174.923 174.923 174.970 -0.047 RESID 191 (E): CA 53.616 53.616 54.848 -1.232 RESID 191 (E): CB 32.787 32.787 32.215 0.572 RESID 191 (E): H 9.137 9.137 8.451 0.686 RESID 192 (F): N 116.876 116.876 117.613 -0.737 RESID 192 (F): HA 5.462 5.462 5.344 0.118 RESID 192 (F): C 172.188 172.188 173.434 -1.246 RESID 192 (F): CA 56.038 56.038 56.279 -0.241 RESID 192 (F): CB 41.506 41.506 41.825 -0.319 RESID 192 (F): H 8.258 8.258 8.413 -0.155 RESID 193 (V): N 118.786 118.786 120.681 -1.895 RESID 193 (V): HA 4.759 4.759 4.475 0.284 RESID 193 (V): C 175.819 175.819 175.511 0.308 RESID 193 (V): CA 61.366 61.366 61.288 0.077 RESID 193 (V): CB 34.240 34.240 33.820 0.420 RESID 193 (V): H 8.480 8.480 8.087 0.393 RESID 194 (C): N 125.243 125.243 123.947 1.296 RESID 194 (C): HA 5.879 5.879 5.403 0.476 RESID 194 (C): C 174.790 174.790 174.295 0.495 RESID 194 (C): CA 51.194 51.194 58.099 -6.905 RESID 194 (C): CB 38.599 38.599 30.330 8.269 RESID 194 (C): H 9.176 9.176 9.207 -0.031 RESID 195 (C): N 121.659 121.659 120.638 1.021 RESID 195 (C): HA 5.375 5.375 4.874 0.501 RESID 195 (C): C 171.582 171.582 172.642 -1.060 RESID 195 (C): CA 53.131 53.131 57.969 -4.838 RESID 195 (C): CB 45.381 45.381 30.873 14.508 RESID 195 (C): H 9.619 9.619 8.872 0.747 RESID 196 (P): HA 4.734 4.734 4.651 0.083 RESID 196 (P): C 175.373 175.373 176.320 -0.947 RESID 196 (P): CA 63.304 63.304 63.083 0.221 RESID 196 (P): CB 32.302 32.302 31.671 0.631 N HA C CA CB H RESID 135 (C): -2.643 0.716 -1.589 -1.388 19.151 -0.019 RESID 136 (Q): -0.684 -0.015 0.063 0.318 -0.437 0.778 RESID 137 (F): 4.531 0.426 0.986 -0.403 -0.480 0.357 RESID 138 (S): -1.121 0.174 -0.663 0.730 1.052 0.046 RESID 139 (H): ----- 0.186 0.504 1.190 -0.720 0.414 RESID 140 (V): 0.610 -0.097 -0.585 0.510 1.124 -0.266 RESID 141 (N): -0.707 -0.043 0.845 0.358 -0.513 -0.041 RESID 142 (S): 1.727 -0.158 0.565 0.505 -1.400 0.406 RESID 143 (R): 1.703 0.007 -0.543 -0.349 -0.900 0.112 RESID 144 (D): -1.033 0.032 -0.928 -0.162 -0.138 -0.096 RESID 145 (Q): -0.645 0.222 -0.233 -1.673 2.806 -0.332 RESID 146 (C): -4.667 -0.397 0.602 -1.555 14.293 -0.589 RESID 147 (N): -3.485 0.189 0.739 0.580 1.996 0.674 RESID 148 (D): 2.832 0.151 -2.998 -0.211 -0.114 0.718 RESID 149 (Y): -4.681 0.005 -0.955 -0.454 0.536 -0.059 RESID 150 (Q): -0.413 -0.305 -0.910 -0.746 -0.767 -0.522 RESID 151 (H): -0.642 -0.168 0.718 1.045 -0.921 -0.704 RESID 152 (W): -0.796 0.262 -1.009 -1.477 0.267 -1.197 RESID 153 (K): 2.877 0.084 0.622 0.039 0.097 0.370 RESID 154 (D): 1.493 -0.134 0.993 -0.646 -1.236 0.477 RESID 155 (E): 2.143 -0.092 -0.772 -0.507 -0.318 0.117 RESID 156 (A): 1.342 -0.504 -0.891 0.551 -0.326 -0.547 RESID 157 (G): -4.577 ----- 0.303 0.464 ----- -0.154 RESID 158 (K): 0.165 -0.102 0.888 -0.163 1.078 0.092 RESID 159 (Q): -1.176 -0.143 2.531 -0.802 -1.087 -0.102 RESID 160 (C): -1.712 0.321 -1.035 -6.065 6.741 0.584 RESID 161 (K): -0.673 0.133 -1.812 0.029 -0.256 -0.511 RESID 162 (T): -4.984 0.095 0.671 -1.696 1.112 -0.865 RESID 163 (K): 2.413 0.121 -0.280 -1.131 -0.161 0.043 RESID 164 (K): -0.165 0.429 2.247 -1.072 0.490 0.152 RESID 165 (S): 3.294 0.200 -0.151 -0.946 0.912 0.688 RESID 166 (K): -4.927 -0.012 -3.430 0.502 -0.496 -0.588 RESID 167 (G): ----- ----- -0.681 1.142 ----- ----- RESID 168 (N): 0.929 0.201 -1.085 0.289 0.204 0.610 RESID 169 (K): 0.201 0.270 0.791 -0.821 -0.136 -0.211 RESID 170 (D): 5.171 -0.266 1.028 1.846 -2.383 0.065 RESID 171 (M): 0.798 -0.482 -0.524 1.224 -2.571 -0.594 RESID 172 (I): -4.074 0.064 1.356 -1.149 2.725 -0.347 RESID 173 (V): 3.849 -0.111 0.035 0.632 0.132 0.275 RESID 174 (R): 3.323 0.176 -0.509 -1.376 0.397 0.815 RESID 175 (S): -1.661 -0.085 -1.326 0.217 -0.785 -0.063 RESID 176 (F): -4.477 0.456 -0.337 -0.958 -0.046 -0.219 RESID 177 (A): -2.857 0.490 2.145 0.417 0.154 0.843 RESID 178 (V): -4.394 0.925 1.491 -1.576 1.765 -0.014 RESID 179 (L): -4.089 0.041 -2.112 -0.875 -1.138 -1.026 RESID 180 (E): -2.356 -0.318 -0.832 2.303 -1.481 -0.351 RESID 181 (P): ----- 0.552 1.816 0.019 -0.267 ----- RESID 182 (C): -2.977 -0.051 -1.947 -2.187 16.169 0.440 RESID 183 (A): 1.336 0.172 -2.188 -1.673 1.118 -0.501 RESID 184 (L): 1.299 0.214 0.132 -0.025 -0.947 -0.155 RESID 185 (D): 3.550 -0.230 -0.166 2.374 0.352 0.299 RESID 186 (M): -2.329 -0.054 2.088 -0.322 0.271 -0.779 RESID 187 (F): 1.454 0.129 0.608 0.836 1.040 0.272 RESID 188 (T): -4.102 0.381 -1.340 -0.942 0.436 0.287 RESID 189 (G): -0.793 ----- -0.505 -0.269 ----- -0.696 RESID 190 (V): -2.219 0.570 9.985 -0.296 0.264 -0.355 RESID 191 (E): 0.029 0.322 -0.047 -1.232 0.572 0.686 RESID 192 (F): -0.737 0.118 -1.246 -0.241 -0.319 -0.155 RESID 193 (V): -1.895 0.284 0.308 0.077 0.420 0.393 RESID 194 (C): 1.296 0.476 0.495 -6.905 8.269 -0.031 RESID 195 (C): 1.021 0.501 -1.060 -4.838 14.508 0.747 RESID 196 (P): ----- 0.083 -0.947 0.221 0.631 ----- DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 58 Average Difference: 0.505 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 66 Average Difference: -0.053 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.767 ppm Count: 62 Average Difference: 0.001 +/- 1.781 ppm DATA CS_STAT_INFO CA RMS: 1.632 ppm Count: 63 Average Difference: 0.454 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 4.501 ppm Count: 60 Average Difference: -1.347 +/- 4.331 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 60 Average Difference: 0.004 +/- 0.495 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.432 0.028 RESID 134 (A): CA 52.163 52.163 51.988 0.175 RESID 134 (A): CB 19.708 19.708 19.664 0.044 RESID 134 (A): H 7.972 7.972 8.165 -0.193 RESID 135 (C): N 117.054 117.054 120.086 -3.032 RESID 135 (C): HA 5.102 5.102 4.477 0.625 RESID 135 (C): C 173.377 173.377 174.802 -1.425 RESID 135 (C): CA 57.975 57.975 59.425 -1.450 RESID 135 (C): CB 46.350 46.350 27.384 18.965 RESID 135 (C): H 8.498 8.498 8.511 -0.013 RESID 136 (Q): N 119.289 119.289 119.765 -0.476 RESID 136 (Q): HA 4.706 4.706 4.741 -0.035 RESID 136 (Q): C 174.263 174.263 174.139 0.124 RESID 136 (Q): CA 54.585 54.585 54.466 0.119 RESID 136 (Q): CB 32.302 32.302 32.507 -0.205 RESID 136 (Q): H 9.304 9.304 8.717 0.587 RESID 137 (F): N 126.361 126.361 122.483 3.878 RESID 137 (F): HA 5.178 5.178 4.727 0.451 RESID 137 (F): C 175.508 175.508 174.305 1.203 RESID 137 (F): CA 56.522 56.522 56.797 -0.275 RESID 137 (F): CB 40.537 40.537 41.170 -0.633 RESID 137 (F): H 8.930 8.930 8.511 0.419 RESID 138 (S): N 119.986 119.986 120.555 -0.569 RESID 138 (S): HA 4.331 4.331 4.009 0.322 RESID 138 (S): C 170.416 170.416 171.028 -0.612 RESID 138 (S): CA 57.007 57.007 57.026 -0.019 RESID 138 (S): CB 65.241 65.241 64.569 0.672 RESID 138 (S): H 8.157 8.157 8.190 -0.033 RESID 139 (H): HA 4.902 4.902 4.859 0.043 RESID 139 (H): C 173.392 173.392 173.381 0.011 RESID 139 (H): CA 55.069 55.069 54.059 1.010 RESID 139 (H): CB 31.818 31.818 32.953 -1.135 RESID 139 (H): H 8.013 8.013 7.444 0.569 RESID 140 (V): N 122.103 122.103 121.126 0.977 RESID 140 (V): HA 4.279 4.279 4.340 -0.061 RESID 140 (V): C 173.600 173.600 174.081 -0.481 RESID 140 (V): CA 61.850 61.850 61.628 0.222 RESID 140 (V): CB 34.724 34.724 33.904 0.820 RESID 140 (V): H 8.899 8.899 9.184 -0.285 RESID 141 (N): N 122.599 122.599 124.088 -1.489 RESID 141 (N): HA 5.121 5.121 5.218 -0.097 RESID 141 (N): C 174.540 174.540 173.760 0.780 RESID 141 (N): CA 52.647 52.647 52.224 0.423 RESID 141 (N): CB 41.021 41.021 41.261 -0.240 RESID 141 (N): H 8.622 8.622 8.678 -0.056 RESID 142 (S): N 118.090 118.090 117.031 1.059 RESID 142 (S): HA 4.706 4.706 4.823 -0.117 RESID 142 (S): C 174.769 174.769 173.977 0.792 RESID 142 (S): CA 57.491 57.491 56.309 1.182 RESID 142 (S): CB 64.757 64.757 65.591 -0.834 RESID 142 (S): H 8.733 8.733 8.410 0.323 RESID 143 (R): N 122.211 122.211 119.460 2.751 RESID 143 (R): HA 4.265 4.265 4.342 -0.077 RESID 143 (R): C 176.454 176.454 177.169 -0.715 RESID 143 (R): CA 57.975 57.975 57.566 0.408 RESID 143 (R): CB 29.396 29.396 30.269 -0.873 RESID 143 (R): H 8.818 8.818 8.551 0.267 RESID 144 (D): N 116.920 116.920 118.737 -1.817 RESID 144 (D): HA 4.655 4.655 4.633 0.022 RESID 144 (D): C 175.611 175.611 176.482 -0.871 RESID 144 (D): CA 54.585 54.585 54.537 0.048 RESID 144 (D): CB 41.021 41.021 41.169 -0.148 RESID 144 (D): H 8.449 8.449 8.461 -0.012 RESID 145 (Q): N 119.023 119.023 119.698 -0.675 RESID 145 (Q): HA 4.523 4.523 4.302 0.221 RESID 145 (Q): C 174.263 174.263 174.504 -0.241 RESID 145 (Q): CA 55.069 55.069 56.736 -1.667 RESID 145 (Q): CB 30.365 30.365 27.564 2.801 RESID 145 (Q): H 7.968 7.968 8.306 -0.338 RESID 146 (C): N 120.652 120.652 125.306 -4.654 RESID 146 (C): HA 4.907 4.907 5.310 -0.403 RESID 146 (C): C 174.263 174.263 173.669 0.594 RESID 146 (C): CA 56.038 56.038 57.594 -1.556 RESID 146 (C): CB 41.021 41.021 26.703 14.318 RESID 146 (C): H 8.221 8.221 8.821 -0.600 RESID 147 (N): N 123.095 123.095 126.574 -3.479 RESID 147 (N): HA 5.168 5.168 4.981 0.187 RESID 147 (N): C 174.574 174.574 173.853 0.721 RESID 147 (N): CA 52.647 52.647 52.061 0.586 RESID 147 (N): CB 43.928 43.928 41.932 1.996 RESID 147 (N): H 9.126 9.126 8.460 0.666 RESID 148 (D): N 121.585 121.585 118.772 2.813 RESID 148 (D): HA 5.141 5.141 4.985 0.156 RESID 148 (D): C 174.302 174.302 177.300 -2.998 RESID 148 (D): CA 53.616 53.616 53.850 -0.234 RESID 148 (D): CB 41.990 41.990 42.084 -0.093 RESID 148 (D): H 9.053 9.053 8.340 0.713 RESID 149 (Y): N 118.208 118.208 122.861 -4.653 RESID 149 (Y): HA 4.257 4.257 4.253 0.004 RESID 149 (Y): C 176.830 176.830 177.793 -0.963 RESID 149 (Y): CA 63.304 63.304 63.752 -0.447 RESID 149 (Y): CB 39.568 39.568 39.031 0.537 RESID 149 (Y): H 9.149 9.149 9.206 -0.057 RESID 150 (Q): N 117.068 117.068 117.492 -0.424 RESID 150 (Q): HA 3.743 3.743 4.047 -0.304 RESID 150 (Q): C 177.504 177.504 178.413 -0.909 RESID 150 (Q): CA 58.944 58.944 59.693 -0.749 RESID 150 (Q): CB 27.458 27.458 28.225 -0.767 RESID 150 (Q): H 8.493 8.493 9.013 -0.520 RESID 151 (H): N 118.964 118.964 119.557 -0.593 RESID 151 (H): HA 3.968 3.968 4.134 -0.166 RESID 151 (H): C 178.398 178.398 177.676 0.722 RESID 151 (H): CA 59.913 59.913 58.875 1.038 RESID 151 (H): CB 28.912 28.912 29.843 -0.931 RESID 151 (H): H 8.382 8.382 9.084 -0.702 RESID 152 (W): N 119.208 119.208 119.995 -0.787 RESID 152 (W): HA 4.593 4.593 4.330 0.264 RESID 152 (W): C 177.283 177.283 178.288 -1.005 RESID 152 (W): CA 58.460 58.460 59.942 -1.482 RESID 152 (W): CB 29.880 29.880 29.610 0.270 RESID 152 (W): H 7.639 7.639 8.822 -1.183 RESID 153 (K): N 122.259 122.259 119.382 2.877 RESID 153 (K): HA 2.568 2.568 2.484 0.084 RESID 153 (K): C 179.409 179.409 178.777 0.632 RESID 153 (K): CA 59.428 59.428 59.406 0.022 RESID 153 (K): CB 31.818 31.818 31.718 0.100 RESID 153 (K): H 8.469 8.469 8.086 0.383 RESID 154 (D): N 120.289 120.289 118.797 1.492 RESID 154 (D): HA 4.184 4.184 4.312 -0.128 RESID 154 (D): C 179.046 179.046 178.058 0.988 RESID 154 (D): CA 57.007 57.007 57.686 -0.679 RESID 154 (D): CB 39.568 39.568 40.805 -1.237 RESID 154 (D): H 8.097 8.097 7.617 0.480 RESID 155 (E): N 123.229 123.229 121.081 2.148 RESID 155 (E): HA 3.825 3.825 3.915 -0.090 RESID 155 (E): C 177.841 177.841 178.611 -0.770 RESID 155 (E): CA 58.944 58.944 59.447 -0.502 RESID 155 (E): CB 29.396 29.396 29.711 -0.315 RESID 155 (E): H 8.264 8.264 8.135 0.129 RESID 156 (A): N 121.555 121.555 120.256 1.299 RESID 156 (A): HA 2.681 2.681 3.182 -0.501 RESID 156 (A): C 178.190 178.190 179.076 -0.886 RESID 156 (A): CA 55.069 55.069 54.541 0.528 RESID 156 (A): CB 17.286 17.286 17.620 -0.334 RESID 156 (A): H 8.086 8.086 8.630 -0.544 RESID 157 (G): N 101.908 101.908 106.454 -4.546 RESID 157 (G): C 176.493 176.493 176.203 0.290 RESID 157 (G): CA 47.319 47.319 46.865 0.454 RESID 157 (G): H 7.258 7.258 7.419 -0.161 RESID 158 (K): N 122.644 122.644 122.473 0.171 RESID 158 (K): HA 3.822 3.822 3.925 -0.103 RESID 158 (K): C 179.681 179.681 178.792 0.889 RESID 158 (K): CA 59.428 59.428 59.596 -0.168 RESID 158 (K): CB 33.271 33.271 32.194 1.077 RESID 158 (K): H 7.926 7.926 7.838 0.088 RESID 159 (Q): N 118.097 118.097 119.300 -1.203 RESID 159 (Q): HA 3.901 3.901 4.044 -0.143 RESID 159 (Q): C 180.679 180.679 178.158 2.521 RESID 159 (Q): CA 58.460 58.460 59.267 -0.806 RESID 159 (Q): CB 27.458 27.458 28.542 -1.084 RESID 159 (Q): H 8.385 8.385 8.477 -0.092 RESID 160 (C): N 116.111 116.111 117.837 -1.726 RESID 160 (C): HA 4.675 4.675 4.352 0.323 RESID 160 (C): C 175.806 175.806 176.834 -1.028 RESID 160 (C): CA 55.069 55.069 61.158 -6.089 RESID 160 (C): CB 33.271 33.271 26.532 6.739 RESID 160 (C): H 8.235 8.235 7.664 0.571 RESID 161 (K): N 117.831 117.831 118.679 -0.848 RESID 161 (K): HA 4.265 4.265 4.146 0.119 RESID 161 (K): C 176.998 176.998 178.836 -1.838 RESID 161 (K): CA 58.944 58.944 58.966 -0.022 RESID 161 (K): CB 32.302 32.302 32.548 -0.246 RESID 161 (K): H 7.562 7.562 8.075 -0.513 RESID 162 (T): N 107.472 107.472 111.839 -4.367 RESID 162 (T): HA 4.183 4.183 4.155 0.028 RESID 162 (T): C 175.313 175.313 175.338 -0.025 RESID 162 (T): CA 62.819 62.819 64.312 -1.493 RESID 162 (T): CB 70.085 70.085 69.149 0.936 RESID 162 (T): H 7.294 7.294 8.140 -0.846 RESID 163 (K): N 123.118 123.118 121.139 1.979 RESID 163 (K): HA 4.404 4.404 4.366 0.038 RESID 163 (K): C 175.041 175.041 175.362 -0.321 RESID 163 (K): CA 55.553 55.553 56.127 -0.574 RESID 163 (K): CB 33.271 33.271 33.340 -0.069 RESID 163 (K): H 7.514 7.514 7.663 -0.149 RESID 164 (K): N 118.897 118.897 119.257 -0.360 RESID 164 (K): HA 4.980 4.980 4.522 0.458 RESID 164 (K): C 177.296 177.296 174.935 2.361 RESID 164 (K): CA 53.616 53.616 54.817 -1.201 RESID 164 (K): CB 34.724 34.724 34.411 0.313 RESID 164 (K): H 8.163 8.163 8.072 0.091 RESID 165 (S): N 118.127 118.127 114.519 3.608 RESID 165 (S): HA 4.632 4.632 4.427 0.205 RESID 165 (S): C 175.533 175.533 175.827 -0.294 RESID 165 (S): CA 57.007 57.007 57.522 -0.515 RESID 165 (S): CB 65.241 65.241 64.478 0.763 RESID 165 (S): H 9.057 9.057 8.459 0.598 RESID 166 (K): N 116.351 116.351 120.510 -4.159 RESID 166 (K): HA 4.155 4.155 4.162 -0.007 RESID 166 (K): C 173.900 173.900 177.660 -3.760 RESID 166 (K): CA 58.460 58.460 57.805 0.655 RESID 166 (K): CB 31.818 31.818 32.171 -0.353 RESID 166 (K): H 7.997 7.997 8.581 -0.584 RESID 167 (G): C 173.041 173.041 173.975 -0.934 RESID 167 (G): CA 45.381 45.381 43.958 1.423 RESID 168 (N): N 117.305 117.305 116.671 0.634 RESID 168 (N): HA 4.427 4.427 4.259 0.168 RESID 168 (N): C 173.967 173.967 174.252 -0.285 RESID 168 (N): CA 54.100 54.100 54.364 -0.264 RESID 168 (N): CB 37.631 37.631 37.541 0.090 RESID 168 (N): H 8.411 8.411 7.899 0.512 RESID 169 (K): N 118.275 118.275 118.889 -0.614 RESID 169 (K): HA 4.544 4.544 4.328 0.216 RESID 169 (K): C 175.844 175.844 175.013 0.831 RESID 169 (K): CA 55.069 55.069 56.827 -1.758 RESID 169 (K): CB 33.756 33.756 34.212 -0.457 RESID 169 (K): H 7.526 7.526 7.451 0.075 RESID 170 (D): N 122.866 122.866 117.717 5.149 RESID 170 (D): HA 4.662 4.662 4.908 -0.246 RESID 170 (D): C 175.922 175.922 174.821 1.101 RESID 170 (D): CA 55.069 55.069 53.245 1.824 RESID 170 (D): CB 41.506 41.506 44.043 -2.537 RESID 170 (D): H 8.422 8.422 8.355 0.067 RESID 171 (M): N 120.149 120.149 119.392 0.757 RESID 171 (M): HA 4.617 4.617 5.103 -0.486 RESID 171 (M): C 174.393 174.393 174.892 -0.499 RESID 171 (M): CA 56.038 56.038 54.791 1.247 RESID 171 (M): CB 34.240 34.240 36.831 -2.591 RESID 171 (M): H 8.094 8.094 8.693 -0.599 RESID 172 (I): N 114.025 114.025 118.359 -4.334 RESID 172 (I): HA 4.588 4.588 4.547 0.041 RESID 172 (I): C 175.702 175.702 174.481 1.221 RESID 172 (I): CA 58.944 58.944 59.930 -0.986 RESID 172 (I): CB 41.990 41.990 39.471 2.519 RESID 172 (I): H 8.607 8.607 8.995 -0.388 RESID 173 (V): N 123.258 123.258 120.071 3.187 RESID 173 (V): HA 4.595 4.595 4.633 -0.038 RESID 173 (V): C 175.780 175.780 175.842 -0.062 RESID 173 (V): CA 62.335 62.335 61.923 0.412 RESID 173 (V): CB 32.302 32.302 33.263 -0.961 RESID 173 (V): H 8.470 8.470 8.180 0.290 RESID 174 (R): N 130.996 130.996 129.846 1.150 RESID 174 (R): HA 4.480 4.480 4.298 0.182 RESID 174 (R): C 175.870 175.870 176.399 -0.529 RESID 174 (R): CA 56.522 56.522 57.808 -1.286 RESID 174 (R): CB 31.818 31.818 30.897 0.921 RESID 174 (R): H 9.371 9.371 8.681 0.690 RESID 175 (S): N 110.900 110.900 112.311 -1.411 RESID 175 (S): HA 4.699 4.699 4.786 -0.087 RESID 175 (S): C 171.725 171.725 172.926 -1.201 RESID 175 (S): CA 57.491 57.491 56.862 0.629 RESID 175 (S): CB 64.757 64.757 65.409 -0.652 RESID 175 (S): H 7.742 7.742 7.764 -0.022 RESID 176 (F): N 117.024 117.024 121.908 -4.884 RESID 176 (F): HA 5.540 5.540 5.129 0.411 RESID 176 (F): C 172.941 172.941 173.351 -0.410 RESID 176 (F): CA 57.491 57.491 58.317 -0.826 RESID 176 (F): CB 41.990 41.990 42.146 -0.156 RESID 176 (F): H 8.234 8.234 8.474 -0.240 RESID 177 (A): N 124.428 124.428 127.304 -2.876 RESID 177 (A): HA 4.546 4.546 4.058 0.488 RESID 177 (A): C 176.337 176.337 174.191 2.146 RESID 177 (A): CA 51.678 51.678 51.264 0.414 RESID 177 (A): CB 22.130 22.130 21.973 0.157 RESID 177 (A): H 9.206 9.206 8.369 0.837 RESID 178 (V): N 114.195 114.195 118.611 -4.416 RESID 178 (V): HA 4.452 4.452 3.528 0.924 RESID 178 (V): C 175.844 175.844 174.353 1.491 RESID 178 (V): CA 61.366 61.366 62.944 -1.578 RESID 178 (V): CB 33.271 33.271 31.502 1.769 RESID 178 (V): H 7.958 7.958 7.973 -0.015 RESID 179 (L): N 119.734 119.734 123.859 -4.125 RESID 179 (L): HA 4.532 4.532 4.491 0.041 RESID 179 (L): C 175.598 175.598 177.710 -2.112 RESID 179 (L): CA 53.131 53.131 53.995 -0.864 RESID 179 (L): CB 41.506 41.506 42.640 -1.134 RESID 179 (L): H 7.404 7.404 8.429 -1.025 RESID 180 (E): N 116.935 116.935 119.318 -2.383 RESID 180 (E): HA 4.277 4.277 4.590 -0.313 RESID 180 (E): C 173.913 173.913 174.746 -0.833 RESID 180 (E): CA 56.522 56.522 54.241 2.281 RESID 180 (E): CB 28.427 28.427 29.898 -1.471 RESID 180 (E): H 7.962 7.962 8.315 -0.353 RESID 181 (P): HA 4.970 4.970 4.417 0.553 RESID 181 (P): C 177.452 177.452 175.640 1.812 RESID 181 (P): CA 62.819 62.819 62.801 0.018 RESID 181 (P): CB 32.302 32.302 32.574 -0.272 RESID 182 (C): N 117.875 117.875 120.790 -2.915 RESID 182 (C): HA 4.819 4.819 4.869 -0.050 RESID 182 (C): C 172.799 172.799 174.755 -1.956 RESID 182 (C): CA 54.585 54.585 56.783 -2.198 RESID 182 (C): CB 46.350 46.350 30.171 16.179 RESID 182 (C): H 8.637 8.637 8.189 0.448 RESID 183 (A): N 124.162 124.162 122.824 1.338 RESID 183 (A): HA 4.247 4.247 4.075 0.172 RESID 183 (A): C 176.078 176.078 178.266 -2.188 RESID 183 (A): CA 51.194 51.194 52.865 -1.671 RESID 183 (A): CB 20.192 20.192 19.074 1.118 RESID 183 (A): H 8.168 8.168 8.668 -0.500 RESID 184 (L): N 120.704 120.704 119.362 1.342 RESID 184 (L): HA 4.139 4.139 3.926 0.213 RESID 184 (L): C 176.933 176.933 176.787 0.146 RESID 184 (L): CA 57.491 57.491 57.533 -0.042 RESID 184 (L): CB 41.021 41.021 41.970 -0.949 RESID 184 (L): H 8.320 8.320 8.486 -0.166 RESID 185 (D): N 119.978 119.978 116.578 3.400 RESID 185 (D): HA 4.398 4.398 4.631 -0.233 RESID 185 (D): C 174.378 174.378 174.546 -0.168 RESID 185 (D): CA 55.553 55.553 53.154 2.399 RESID 185 (D): CB 40.053 40.053 39.478 0.575 RESID 185 (D): H 8.586 8.586 8.303 0.283 RESID 186 (M): N 115.143 115.143 117.479 -2.336 RESID 186 (M): HA 4.820 4.820 4.860 -0.040 RESID 186 (M): C 175.365 175.365 173.289 2.076 RESID 186 (M): CA 55.069 55.069 55.413 -0.344 RESID 186 (M): CB 38.599 38.599 38.364 0.235 RESID 186 (M): H 7.085 7.085 7.842 -0.757 RESID 187 (F): N 119.534 119.534 117.785 1.749 RESID 187 (F): HA 5.538 5.538 5.416 0.122 RESID 187 (F): C 177.828 177.828 177.142 0.686 RESID 187 (F): CA 57.975 57.975 57.335 0.640 RESID 187 (F): CB 43.928 43.928 42.730 1.198 RESID 187 (F): H 9.664 9.664 9.373 0.291 RESID 188 (T): N 113.981 113.981 117.038 -3.057 RESID 188 (T): HA 4.955 4.955 4.579 0.376 RESID 188 (T): C 173.317 173.317 174.846 -1.529 RESID 188 (T): CA 63.304 63.304 64.282 -0.978 RESID 188 (T): CB 70.085 70.085 69.499 0.586 RESID 188 (T): H 8.923 8.923 8.641 0.282 RESID 189 (G): N 105.991 105.991 107.107 -1.116 RESID 189 (G): C 170.234 170.234 170.962 -0.728 RESID 189 (G): CA 44.897 44.897 45.095 -0.198 RESID 189 (G): H 6.724 6.724 7.463 -0.739 RESID 190 (V): N 116.180 116.180 118.768 -2.588 RESID 190 (V): HA 4.874 4.874 4.362 0.512 RESID 190 (V): C 182.818 182.818 172.996 9.822 RESID 190 (V): CA 58.944 58.944 59.154 -0.210 RESID 190 (V): CB 35.209 35.209 35.367 -0.158 RESID 190 (V): H 8.336 8.336 8.682 -0.346 RESID 191 (E): N 125.398 125.398 125.993 -0.595 RESID 191 (E): HA 5.134 5.134 4.768 0.366 RESID 191 (E): C 174.923 174.923 174.795 0.128 RESID 191 (E): CA 53.616 53.616 54.763 -1.147 RESID 191 (E): CB 32.787 32.787 32.061 0.726 RESID 191 (E): H 9.137 9.137 8.463 0.674 RESID 192 (F): N 116.876 116.876 117.638 -0.762 RESID 192 (F): HA 5.462 5.462 5.355 0.107 RESID 192 (F): C 172.188 172.188 173.433 -1.245 RESID 192 (F): CA 56.038 56.038 56.281 -0.242 RESID 192 (F): CB 41.506 41.506 41.824 -0.318 RESID 192 (F): H 8.258 8.258 8.406 -0.148 RESID 193 (V): N 118.786 118.786 120.659 -1.873 RESID 193 (V): HA 4.759 4.759 4.477 0.282 RESID 193 (V): C 175.819 175.819 175.506 0.313 RESID 193 (V): CA 61.366 61.366 61.265 0.101 RESID 193 (V): CB 34.240 34.240 33.841 0.399 RESID 193 (V): H 8.480 8.480 8.115 0.365 RESID 194 (C): N 125.243 125.243 123.904 1.339 RESID 194 (C): HA 5.879 5.879 5.402 0.477 RESID 194 (C): C 174.790 174.790 174.296 0.494 RESID 194 (C): CA 51.194 51.194 58.095 -6.901 RESID 194 (C): CB 38.599 38.599 30.349 8.250 RESID 194 (C): H 9.176 9.176 9.206 -0.030 RESID 195 (C): N 121.659 121.659 120.636 1.023 RESID 195 (C): HA 5.375 5.375 4.873 0.502 RESID 195 (C): C 171.582 171.582 172.638 -1.056 RESID 195 (C): CA 53.131 53.131 57.995 -4.864 RESID 195 (C): CB 45.381 45.381 30.868 14.513 RESID 195 (C): H 9.619 9.619 8.879 0.740 RESID 196 (P): HA 4.734 4.734 4.702 0.032 RESID 196 (P): C 175.373 175.373 176.061 -0.688 RESID 196 (P): CA 63.304 63.304 63.163 0.141 RESID 196 (P): CB 32.302 32.302 31.755 0.547 N HA C CA CB H RESID 135 (C): -3.032 0.625 -1.425 -1.450 18.965 -0.013 RESID 136 (Q): -0.476 -0.035 0.124 0.119 -0.205 0.587 RESID 137 (F): 3.878 0.451 1.203 -0.275 -0.633 0.419 RESID 138 (S): -0.569 0.322 -0.612 -0.019 0.672 -0.033 RESID 139 (H): ----- 0.043 0.011 1.010 -1.135 0.569 RESID 140 (V): 0.977 -0.061 -0.481 0.222 0.820 -0.285 RESID 141 (N): -1.489 -0.097 0.780 0.423 -0.240 -0.056 RESID 142 (S): 1.059 -0.117 0.792 1.182 -0.834 0.323 RESID 143 (R): 2.751 -0.077 -0.715 0.408 -0.873 0.267 RESID 144 (D): -1.817 0.022 -0.871 0.048 -0.148 -0.012 RESID 145 (Q): -0.675 0.221 -0.241 -1.667 2.801 -0.338 RESID 146 (C): -4.654 -0.403 0.594 -1.556 14.318 -0.600 RESID 147 (N): -3.479 0.187 0.721 0.586 1.996 0.666 RESID 148 (D): 2.813 0.156 -2.998 -0.234 -0.093 0.713 RESID 149 (Y): -4.653 0.004 -0.963 -0.447 0.537 -0.057 RESID 150 (Q): -0.424 -0.304 -0.909 -0.749 -0.767 -0.520 RESID 151 (H): -0.593 -0.166 0.722 1.038 -0.931 -0.702 RESID 152 (W): -0.787 0.264 -1.005 -1.482 0.270 -1.183 RESID 153 (K): 2.877 0.084 0.632 0.022 0.100 0.383 RESID 154 (D): 1.492 -0.128 0.988 -0.679 -1.237 0.480 RESID 155 (E): 2.148 -0.090 -0.770 -0.502 -0.315 0.129 RESID 156 (A): 1.299 -0.501 -0.886 0.528 -0.334 -0.544 RESID 157 (G): -4.546 ----- 0.290 0.454 ----- -0.161 RESID 158 (K): 0.171 -0.103 0.889 -0.168 1.077 0.088 RESID 159 (Q): -1.203 -0.143 2.521 -0.806 -1.084 -0.092 RESID 160 (C): -1.726 0.323 -1.028 -6.089 6.739 0.571 RESID 161 (K): -0.848 0.119 -1.838 -0.022 -0.246 -0.513 RESID 162 (T): -4.367 0.028 -0.025 -1.493 0.936 -0.846 RESID 163 (K): 1.979 0.038 -0.321 -0.574 -0.069 -0.149 RESID 164 (K): -0.360 0.458 2.361 -1.201 0.313 0.091 RESID 165 (S): 3.608 0.205 -0.294 -0.515 0.763 0.598 RESID 166 (K): -4.159 -0.007 -3.760 0.655 -0.353 -0.584 RESID 167 (G): ----- ----- -0.934 1.423 ----- ----- RESID 168 (N): 0.634 0.168 -0.285 -0.264 0.090 0.512 RESID 169 (K): -0.614 0.216 0.831 -1.758 -0.457 0.075 RESID 170 (D): 5.149 -0.246 1.101 1.824 -2.537 0.067 RESID 171 (M): 0.757 -0.486 -0.499 1.247 -2.591 -0.599 RESID 172 (I): -4.334 0.041 1.221 -0.986 2.519 -0.388 RESID 173 (V): 3.187 -0.038 -0.062 0.412 -0.961 0.290 RESID 174 (R): 1.150 0.182 -0.529 -1.286 0.921 0.690 RESID 175 (S): -1.411 -0.087 -1.201 0.629 -0.652 -0.022 RESID 176 (F): -4.884 0.411 -0.410 -0.826 -0.156 -0.240 RESID 177 (A): -2.876 0.488 2.146 0.414 0.157 0.837 RESID 178 (V): -4.416 0.924 1.491 -1.578 1.769 -0.015 RESID 179 (L): -4.125 0.041 -2.112 -0.864 -1.134 -1.025 RESID 180 (E): -2.383 -0.313 -0.833 2.281 -1.471 -0.353 RESID 181 (P): ----- 0.553 1.812 0.018 -0.272 ----- RESID 182 (C): -2.915 -0.050 -1.956 -2.198 16.179 0.448 RESID 183 (A): 1.338 0.172 -2.188 -1.671 1.118 -0.500 RESID 184 (L): 1.342 0.213 0.146 -0.042 -0.949 -0.166 RESID 185 (D): 3.400 -0.233 -0.168 2.399 0.575 0.283 RESID 186 (M): -2.336 -0.040 2.076 -0.344 0.235 -0.757 RESID 187 (F): 1.749 0.122 0.686 0.640 1.198 0.291 RESID 188 (T): -3.057 0.376 -1.529 -0.978 0.586 0.282 RESID 189 (G): -1.116 ----- -0.728 -0.198 ----- -0.739 RESID 190 (V): -2.588 0.512 9.822 -0.210 -0.158 -0.346 RESID 191 (E): -0.595 0.366 0.128 -1.147 0.726 0.674 RESID 192 (F): -0.762 0.107 -1.245 -0.242 -0.318 -0.148 RESID 193 (V): -1.873 0.282 0.313 0.101 0.399 0.365 RESID 194 (C): 1.339 0.477 0.494 -6.901 8.250 -0.030 RESID 195 (C): 1.023 0.502 -1.056 -4.864 14.513 0.740 RESID 196 (P): ----- 0.032 -0.688 0.141 0.547 ----- DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 58 Average Difference: 0.587 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 66 Average Difference: -0.049 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.761 ppm Count: 62 Average Difference: 0.011 +/- 1.775 ppm DATA CS_STAT_INFO CA RMS: 1.635 ppm Count: 63 Average Difference: 0.443 +/- 1.587 ppm DATA CS_STAT_INFO CB RMS: 4.488 ppm Count: 60 Average Difference: -1.316 +/- 4.327 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 60 Average Difference: 0.013 +/- 0.485 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.362 0.098 RESID 134 (A): CA 52.163 52.163 51.528 0.635 RESID 134 (A): CB 19.708 19.708 19.723 -0.015 RESID 134 (A): H 7.972 7.972 7.875 0.097 RESID 135 (C): N 117.054 117.054 119.763 -2.709 RESID 135 (C): HA 5.102 5.102 4.474 0.628 RESID 135 (C): C 173.377 173.377 175.316 -1.939 RESID 135 (C): CA 57.975 57.975 58.917 -0.942 RESID 135 (C): CB 46.350 46.350 26.905 19.445 RESID 135 (C): H 8.498 8.498 8.534 -0.036 RESID 136 (Q): N 119.289 119.289 119.897 -0.608 RESID 136 (Q): HA 4.706 4.706 4.717 -0.011 RESID 136 (Q): C 174.263 174.263 174.173 0.090 RESID 136 (Q): CA 54.585 54.585 54.323 0.262 RESID 136 (Q): CB 32.302 32.302 32.699 -0.397 RESID 136 (Q): H 9.304 9.304 8.520 0.784 RESID 137 (F): N 126.361 126.361 121.823 4.538 RESID 137 (F): HA 5.178 5.178 4.757 0.421 RESID 137 (F): C 175.508 175.508 174.515 0.993 RESID 137 (F): CA 56.522 56.522 56.925 -0.403 RESID 137 (F): CB 40.537 40.537 41.044 -0.507 RESID 137 (F): H 8.930 8.930 8.572 0.358 RESID 138 (S): N 119.986 119.986 121.033 -1.047 RESID 138 (S): HA 4.331 4.331 4.164 0.167 RESID 138 (S): C 170.416 170.416 171.078 -0.662 RESID 138 (S): CA 57.007 57.007 56.282 0.725 RESID 138 (S): CB 65.241 65.241 64.201 1.040 RESID 138 (S): H 8.157 8.157 8.108 0.049 RESID 139 (H): HA 4.902 4.902 4.734 0.168 RESID 139 (H): C 173.392 173.392 172.883 0.509 RESID 139 (H): CA 55.069 55.069 53.885 1.184 RESID 139 (H): CB 31.818 31.818 32.541 -0.723 RESID 139 (H): H 8.013 8.013 7.609 0.404 RESID 140 (V): N 122.103 122.103 121.472 0.631 RESID 140 (V): HA 4.279 4.279 4.372 -0.093 RESID 140 (V): C 173.600 173.600 174.178 -0.578 RESID 140 (V): CA 61.850 61.850 61.340 0.510 RESID 140 (V): CB 34.724 34.724 33.635 1.089 RESID 140 (V): H 8.899 8.899 9.163 -0.264 RESID 141 (N): N 122.599 122.599 123.279 -0.680 RESID 141 (N): HA 5.121 5.121 5.162 -0.041 RESID 141 (N): C 174.540 174.540 173.688 0.852 RESID 141 (N): CA 52.647 52.647 52.287 0.360 RESID 141 (N): CB 41.021 41.021 41.544 -0.522 RESID 141 (N): H 8.622 8.622 8.656 -0.034 RESID 142 (S): N 118.090 118.090 116.389 1.701 RESID 142 (S): HA 4.706 4.706 4.866 -0.160 RESID 142 (S): C 174.769 174.769 174.326 0.443 RESID 142 (S): CA 57.491 57.491 56.998 0.493 RESID 142 (S): CB 64.757 64.757 66.114 -1.357 RESID 142 (S): H 8.733 8.733 8.330 0.403 RESID 143 (R): N 122.211 122.211 120.830 1.381 RESID 143 (R): HA 4.265 4.265 4.258 0.007 RESID 143 (R): C 176.454 176.454 176.643 -0.189 RESID 143 (R): CA 57.975 57.975 58.381 -0.406 RESID 143 (R): CB 29.396 29.396 30.162 -0.766 RESID 143 (R): H 8.818 8.818 8.741 0.077 RESID 144 (D): N 116.920 116.920 118.217 -1.297 RESID 144 (D): HA 4.655 4.655 4.615 0.040 RESID 144 (D): C 175.611 175.611 176.292 -0.681 RESID 144 (D): CA 54.585 54.585 54.730 -0.145 RESID 144 (D): CB 41.021 41.021 41.100 -0.079 RESID 144 (D): H 8.449 8.449 8.530 -0.081 RESID 145 (Q): N 119.023 119.023 119.781 -0.758 RESID 145 (Q): HA 4.523 4.523 4.316 0.207 RESID 145 (Q): C 174.263 174.263 174.366 -0.103 RESID 145 (Q): CA 55.069 55.069 56.563 -1.494 RESID 145 (Q): CB 30.365 30.365 27.634 2.731 RESID 145 (Q): H 7.968 7.968 8.284 -0.316 RESID 146 (C): N 120.652 120.652 125.339 -4.687 RESID 146 (C): HA 4.907 4.907 5.311 -0.404 RESID 146 (C): C 174.263 174.263 173.662 0.601 RESID 146 (C): CA 56.038 56.038 57.592 -1.554 RESID 146 (C): CB 41.021 41.021 26.730 14.291 RESID 146 (C): H 8.221 8.221 8.815 -0.594 RESID 147 (N): N 123.095 123.095 126.591 -3.496 RESID 147 (N): HA 5.168 5.168 4.980 0.188 RESID 147 (N): C 174.574 174.574 173.841 0.733 RESID 147 (N): CA 52.647 52.647 52.075 0.572 RESID 147 (N): CB 43.928 43.928 41.945 1.983 RESID 147 (N): H 9.126 9.126 8.465 0.661 RESID 148 (D): N 121.585 121.585 118.606 2.979 RESID 148 (D): HA 5.141 5.141 4.989 0.152 RESID 148 (D): C 174.302 174.302 177.242 -2.940 RESID 148 (D): CA 53.616 53.616 53.853 -0.237 RESID 148 (D): CB 41.990 41.990 42.043 -0.053 RESID 148 (D): H 9.053 9.053 8.357 0.696 RESID 149 (Y): N 118.208 118.208 123.251 -5.043 RESID 149 (Y): HA 4.257 4.257 4.307 -0.050 RESID 149 (Y): C 176.830 176.830 177.345 -0.515 RESID 149 (Y): CA 63.304 63.304 64.005 -0.701 RESID 149 (Y): CB 39.568 39.568 39.088 0.480 RESID 149 (Y): H 9.149 9.149 9.237 -0.088 RESID 150 (Q): N 117.068 117.068 118.110 -1.042 RESID 150 (Q): HA 3.743 3.743 3.990 -0.247 RESID 150 (Q): C 177.504 177.504 178.335 -0.831 RESID 150 (Q): CA 58.944 58.944 59.464 -0.520 RESID 150 (Q): CB 27.458 27.458 28.478 -1.020 RESID 150 (Q): H 8.493 8.493 8.735 -0.242 RESID 151 (H): N 118.964 118.964 119.705 -0.741 RESID 151 (H): HA 3.968 3.968 4.147 -0.179 RESID 151 (H): C 178.398 178.398 177.654 0.744 RESID 151 (H): CA 59.913 59.913 58.829 1.084 RESID 151 (H): CB 28.912 28.912 29.788 -0.876 RESID 151 (H): H 8.382 8.382 9.113 -0.731 RESID 152 (W): N 119.208 119.208 120.007 -0.799 RESID 152 (W): HA 4.593 4.593 4.330 0.263 RESID 152 (W): C 177.283 177.283 178.297 -1.014 RESID 152 (W): CA 58.460 58.460 59.919 -1.459 RESID 152 (W): CB 29.880 29.880 29.615 0.265 RESID 152 (W): H 7.639 7.639 8.841 -1.202 RESID 153 (K): N 122.259 122.259 119.365 2.894 RESID 153 (K): HA 2.568 2.568 2.463 0.105 RESID 153 (K): C 179.409 179.409 178.805 0.604 RESID 153 (K): CA 59.428 59.428 59.377 0.051 RESID 153 (K): CB 31.818 31.818 31.769 0.049 RESID 153 (K): H 8.469 8.469 8.141 0.328 RESID 154 (D): N 120.289 120.289 118.771 1.518 RESID 154 (D): HA 4.184 4.184 4.350 -0.166 RESID 154 (D): C 179.046 179.046 178.153 0.893 RESID 154 (D): CA 57.007 57.007 57.144 -0.137 RESID 154 (D): CB 39.568 39.568 40.578 -1.010 RESID 154 (D): H 8.097 8.097 7.651 0.446 RESID 155 (E): N 123.229 123.229 120.998 2.231 RESID 155 (E): HA 3.825 3.825 3.909 -0.084 RESID 155 (E): C 177.841 177.841 178.620 -0.779 RESID 155 (E): CA 58.944 58.944 59.487 -0.543 RESID 155 (E): CB 29.396 29.396 29.741 -0.345 RESID 155 (E): H 8.264 8.264 8.176 0.088 RESID 156 (A): N 121.555 121.555 120.233 1.322 RESID 156 (A): HA 2.681 2.681 3.177 -0.496 RESID 156 (A): C 178.190 178.190 179.066 -0.876 RESID 156 (A): CA 55.069 55.069 54.536 0.533 RESID 156 (A): CB 17.286 17.286 17.612 -0.326 RESID 156 (A): H 8.086 8.086 8.632 -0.546 RESID 157 (G): N 101.908 101.908 106.499 -4.591 RESID 157 (G): C 176.493 176.493 176.223 0.270 RESID 157 (G): CA 47.319 47.319 46.857 0.462 RESID 157 (G): H 7.258 7.258 7.404 -0.146 RESID 158 (K): N 122.644 122.644 122.497 0.147 RESID 158 (K): HA 3.822 3.822 3.910 -0.088 RESID 158 (K): C 179.681 179.681 178.751 0.930 RESID 158 (K): CA 59.428 59.428 59.611 -0.183 RESID 158 (K): CB 33.271 33.271 32.185 1.086 RESID 158 (K): H 7.926 7.926 7.832 0.094 RESID 159 (Q): N 118.097 118.097 119.203 -1.106 RESID 159 (Q): HA 3.901 3.901 4.046 -0.145 RESID 159 (Q): C 180.679 180.679 178.143 2.536 RESID 159 (Q): CA 58.460 58.460 59.261 -0.802 RESID 159 (Q): CB 27.458 27.458 28.539 -1.081 RESID 159 (Q): H 8.385 8.385 8.483 -0.098 RESID 160 (C): N 116.111 116.111 117.431 -1.320 RESID 160 (C): HA 4.675 4.675 4.369 0.306 RESID 160 (C): C 175.806 175.806 176.758 -0.952 RESID 160 (C): CA 55.069 55.069 60.945 -5.876 RESID 160 (C): CB 33.271 33.271 26.514 6.758 RESID 160 (C): H 8.235 8.235 7.676 0.559 RESID 161 (K): N 117.831 117.831 118.536 -0.705 RESID 161 (K): HA 4.265 4.265 4.194 0.071 RESID 161 (K): C 176.998 176.998 179.039 -2.041 RESID 161 (K): CA 58.944 58.944 58.805 0.139 RESID 161 (K): CB 32.302 32.302 32.139 0.163 RESID 161 (K): H 7.562 7.562 8.096 -0.534 RESID 162 (T): N 107.472 107.472 112.520 -5.048 RESID 162 (T): HA 4.183 4.183 4.149 0.034 RESID 162 (T): C 175.313 175.313 174.875 0.438 RESID 162 (T): CA 62.819 62.819 64.220 -1.401 RESID 162 (T): CB 70.085 70.085 69.206 0.879 RESID 162 (T): H 7.294 7.294 8.075 -0.781 RESID 163 (K): N 123.118 123.118 121.032 2.086 RESID 163 (K): HA 4.404 4.404 4.384 0.020 RESID 163 (K): C 175.041 175.041 175.382 -0.341 RESID 163 (K): CA 55.553 55.553 55.840 -0.287 RESID 163 (K): CB 33.271 33.271 33.584 -0.312 RESID 163 (K): H 7.514 7.514 7.569 -0.055 RESID 164 (K): N 118.897 118.897 118.578 0.319 RESID 164 (K): HA 4.980 4.980 4.866 0.114 RESID 164 (K): C 177.296 177.296 175.832 1.464 RESID 164 (K): CA 53.616 53.616 54.247 -0.631 RESID 164 (K): CB 34.724 34.724 35.326 -0.602 RESID 164 (K): H 8.163 8.163 8.077 0.086 RESID 165 (S): N 118.127 118.127 115.757 2.370 RESID 165 (S): HA 4.632 4.632 4.345 0.287 RESID 165 (S): C 175.533 175.533 176.035 -0.502 RESID 165 (S): CA 57.007 57.007 58.594 -1.587 RESID 165 (S): CB 65.241 65.241 64.478 0.763 RESID 165 (S): H 9.057 9.057 8.267 0.790 RESID 166 (K): N 116.351 116.351 121.563 -5.212 RESID 166 (K): HA 4.155 4.155 4.116 0.039 RESID 166 (K): C 173.900 173.900 177.782 -3.882 RESID 166 (K): CA 58.460 58.460 58.575 -0.115 RESID 166 (K): CB 31.818 31.818 31.949 -0.131 RESID 166 (K): H 7.997 7.997 8.796 -0.799 RESID 167 (G): C 173.041 173.041 173.777 -0.736 RESID 167 (G): CA 45.381 45.381 44.043 1.338 RESID 168 (N): N 117.305 117.305 115.907 1.398 RESID 168 (N): HA 4.427 4.427 4.330 0.097 RESID 168 (N): C 173.967 173.967 174.519 -0.552 RESID 168 (N): CA 54.100 54.100 53.892 0.208 RESID 168 (N): CB 37.631 37.631 36.911 0.720 RESID 168 (N): H 8.411 8.411 8.139 0.272 RESID 169 (K): N 118.275 118.275 117.929 0.346 RESID 169 (K): HA 4.544 4.544 4.461 0.083 RESID 169 (K): C 175.844 175.844 175.271 0.573 RESID 169 (K): CA 55.069 55.069 54.553 0.516 RESID 169 (K): CB 33.756 33.756 35.055 -1.299 RESID 169 (K): H 7.526 7.526 7.477 0.049 RESID 170 (D): N 122.866 122.866 119.185 3.681 RESID 170 (D): HA 4.662 4.662 4.857 -0.195 RESID 170 (D): C 175.922 175.922 175.014 0.908 RESID 170 (D): CA 55.069 55.069 53.410 1.659 RESID 170 (D): CB 41.506 41.506 42.991 -1.485 RESID 170 (D): H 8.422 8.422 8.506 -0.084 RESID 171 (M): N 120.149 120.149 119.324 0.825 RESID 171 (M): HA 4.617 4.617 5.098 -0.481 RESID 171 (M): C 174.393 174.393 175.062 -0.669 RESID 171 (M): CA 56.038 56.038 54.651 1.387 RESID 171 (M): CB 34.240 34.240 36.551 -2.311 RESID 171 (M): H 8.094 8.094 8.617 -0.523 RESID 172 (I): N 114.025 114.025 117.788 -3.763 RESID 172 (I): HA 4.588 4.588 4.482 0.106 RESID 172 (I): C 175.702 175.702 174.463 1.239 RESID 172 (I): CA 58.944 58.944 59.827 -0.883 RESID 172 (I): CB 41.990 41.990 39.426 2.564 RESID 172 (I): H 8.607 8.607 8.960 -0.353 RESID 173 (V): N 123.258 123.258 120.491 2.767 RESID 173 (V): HA 4.595 4.595 4.608 -0.013 RESID 173 (V): C 175.780 175.780 176.046 -0.266 RESID 173 (V): CA 62.335 62.335 62.047 0.288 RESID 173 (V): CB 32.302 32.302 32.454 -0.152 RESID 173 (V): H 8.470 8.470 8.200 0.270 RESID 174 (R): N 130.996 130.996 129.738 1.258 RESID 174 (R): HA 4.480 4.480 4.289 0.191 RESID 174 (R): C 175.870 175.870 176.083 -0.213 RESID 174 (R): CA 56.522 56.522 57.655 -1.133 RESID 174 (R): CB 31.818 31.818 30.921 0.897 RESID 174 (R): H 9.371 9.371 8.652 0.719 RESID 175 (S): N 110.900 110.900 111.996 -1.096 RESID 175 (S): HA 4.699 4.699 4.796 -0.097 RESID 175 (S): C 171.725 171.725 172.757 -1.032 RESID 175 (S): CA 57.491 57.491 57.188 0.303 RESID 175 (S): CB 64.757 64.757 65.381 -0.624 RESID 175 (S): H 7.742 7.742 7.756 -0.014 RESID 176 (F): N 117.024 117.024 122.236 -5.212 RESID 176 (F): HA 5.540 5.540 5.114 0.426 RESID 176 (F): C 172.941 172.941 173.200 -0.259 RESID 176 (F): CA 57.491 57.491 58.221 -0.730 RESID 176 (F): CB 41.990 41.990 42.514 -0.524 RESID 176 (F): H 8.234 8.234 8.481 -0.247 RESID 177 (A): N 124.428 124.428 127.271 -2.843 RESID 177 (A): HA 4.546 4.546 4.110 0.436 RESID 177 (A): C 176.337 176.337 174.114 2.223 RESID 177 (A): CA 51.678 51.678 51.499 0.179 RESID 177 (A): CB 22.130 22.130 22.094 0.036 RESID 177 (A): H 9.206 9.206 8.274 0.932 RESID 178 (V): N 114.195 114.195 118.503 -4.308 RESID 178 (V): HA 4.452 4.452 3.523 0.929 RESID 178 (V): C 175.844 175.844 174.428 1.416 RESID 178 (V): CA 61.366 61.366 62.844 -1.478 RESID 178 (V): CB 33.271 33.271 31.549 1.722 RESID 178 (V): H 7.958 7.958 7.916 0.042 RESID 179 (L): N 119.734 119.734 123.337 -3.603 RESID 179 (L): HA 4.532 4.532 4.494 0.038 RESID 179 (L): C 175.598 175.598 177.716 -2.118 RESID 179 (L): CA 53.131 53.131 54.064 -0.933 RESID 179 (L): CB 41.506 41.506 42.630 -1.124 RESID 179 (L): H 7.404 7.404 8.473 -1.069 RESID 180 (E): N 116.935 116.935 119.304 -2.369 RESID 180 (E): HA 4.277 4.277 4.595 -0.318 RESID 180 (E): C 173.913 173.913 174.745 -0.832 RESID 180 (E): CA 56.522 56.522 54.224 2.298 RESID 180 (E): CB 28.427 28.427 29.913 -1.486 RESID 180 (E): H 7.962 7.962 8.312 -0.350 RESID 181 (P): HA 4.970 4.970 4.429 0.541 RESID 181 (P): C 177.452 177.452 175.639 1.813 RESID 181 (P): CA 62.819 62.819 62.796 0.023 RESID 181 (P): CB 32.302 32.302 32.581 -0.279 RESID 182 (C): N 117.875 117.875 120.792 -2.917 RESID 182 (C): HA 4.819 4.819 4.870 -0.051 RESID 182 (C): C 172.799 172.799 174.752 -1.953 RESID 182 (C): CA 54.585 54.585 56.782 -2.197 RESID 182 (C): CB 46.350 46.350 30.174 16.177 RESID 182 (C): H 8.637 8.637 8.196 0.441 RESID 183 (A): N 124.162 124.162 122.830 1.332 RESID 183 (A): HA 4.247 4.247 4.075 0.172 RESID 183 (A): C 176.078 176.078 178.272 -2.194 RESID 183 (A): CA 51.194 51.194 52.867 -1.673 RESID 183 (A): CB 20.192 20.192 19.072 1.120 RESID 183 (A): H 8.168 8.168 8.671 -0.503 RESID 184 (L): N 120.704 120.704 119.369 1.335 RESID 184 (L): HA 4.139 4.139 3.914 0.225 RESID 184 (L): C 176.933 176.933 177.293 -0.360 RESID 184 (L): CA 57.491 57.491 57.658 -0.167 RESID 184 (L): CB 41.021 41.021 41.998 -0.977 RESID 184 (L): H 8.320 8.320 8.442 -0.122 RESID 185 (D): N 119.978 119.978 119.108 0.870 RESID 185 (D): HA 4.398 4.398 4.685 -0.287 RESID 185 (D): C 174.378 174.378 174.475 -0.097 RESID 185 (D): CA 55.553 55.553 53.783 1.770 RESID 185 (D): CB 40.053 40.053 40.408 -0.355 RESID 185 (D): H 8.586 8.586 8.323 0.263 RESID 186 (M): N 115.143 115.143 117.831 -2.688 RESID 186 (M): HA 4.820 4.820 4.846 -0.026 RESID 186 (M): C 175.365 175.365 173.442 1.923 RESID 186 (M): CA 55.069 55.069 55.078 -0.008 RESID 186 (M): CB 38.599 38.599 38.172 0.427 RESID 186 (M): H 7.085 7.085 7.809 -0.724 RESID 187 (F): N 119.534 119.534 117.768 1.766 RESID 187 (F): HA 5.538 5.538 5.413 0.125 RESID 187 (F): C 177.828 177.828 177.135 0.693 RESID 187 (F): CA 57.975 57.975 57.337 0.637 RESID 187 (F): CB 43.928 43.928 42.729 1.199 RESID 187 (F): H 9.664 9.664 9.370 0.293 RESID 188 (T): N 113.981 113.981 117.011 -3.030 RESID 188 (T): HA 4.955 4.955 4.587 0.368 RESID 188 (T): C 173.317 173.317 174.843 -1.526 RESID 188 (T): CA 63.304 63.304 64.243 -0.939 RESID 188 (T): CB 70.085 70.085 69.506 0.579 RESID 188 (T): H 8.923 8.923 8.640 0.283 RESID 189 (G): N 105.991 105.991 107.114 -1.123 RESID 189 (G): C 170.234 170.234 170.958 -0.724 RESID 189 (G): CA 44.897 44.897 45.105 -0.208 RESID 189 (G): H 6.724 6.724 7.459 -0.735 RESID 190 (V): N 116.180 116.180 118.760 -2.580 RESID 190 (V): HA 4.874 4.874 4.358 0.516 RESID 190 (V): C 182.818 182.818 172.991 9.827 RESID 190 (V): CA 58.944 58.944 59.158 -0.214 RESID 190 (V): CB 35.209 35.209 35.371 -0.162 RESID 190 (V): H 8.336 8.336 8.694 -0.358 RESID 191 (E): N 125.398 125.398 125.983 -0.585 RESID 191 (E): HA 5.134 5.134 4.766 0.368 RESID 191 (E): C 174.923 174.923 174.794 0.129 RESID 191 (E): CA 53.616 53.616 54.770 -1.155 RESID 191 (E): CB 32.787 32.787 32.053 0.734 RESID 191 (E): H 9.137 9.137 8.456 0.681 RESID 192 (F): N 116.876 116.876 117.424 -0.548 RESID 192 (F): HA 5.462 5.462 5.387 0.075 RESID 192 (F): C 172.188 172.188 173.449 -1.261 RESID 192 (F): CA 56.038 56.038 56.142 -0.104 RESID 192 (F): CB 41.506 41.506 41.898 -0.392 RESID 192 (F): H 8.258 8.258 8.455 -0.197 RESID 193 (V): N 118.786 118.786 120.047 -1.261 RESID 193 (V): HA 4.759 4.759 4.488 0.271 RESID 193 (V): C 175.819 175.819 175.378 0.441 RESID 193 (V): CA 61.366 61.366 61.061 0.305 RESID 193 (V): CB 34.240 34.240 34.013 0.228 RESID 193 (V): H 8.480 8.480 8.204 0.276 RESID 194 (C): N 125.243 125.243 124.062 1.181 RESID 194 (C): HA 5.879 5.879 5.346 0.533 RESID 194 (C): C 174.790 174.790 174.509 0.281 RESID 194 (C): CA 51.194 51.194 58.184 -6.990 RESID 194 (C): CB 38.599 38.599 30.328 8.271 RESID 194 (C): H 9.176 9.176 9.178 -0.002 RESID 195 (C): N 121.659 121.659 120.633 1.026 RESID 195 (C): HA 5.375 5.375 4.872 0.503 RESID 195 (C): C 171.582 171.582 172.626 -1.044 RESID 195 (C): CA 53.131 53.131 58.002 -4.871 RESID 195 (C): CB 45.381 45.381 30.880 14.501 RESID 195 (C): H 9.619 9.619 8.883 0.736 RESID 196 (P): HA 4.734 4.734 4.670 0.064 RESID 196 (P): C 175.373 175.373 176.205 -0.832 RESID 196 (P): CA 63.304 63.304 63.075 0.229 RESID 196 (P): CB 32.302 32.302 31.648 0.654 N HA C CA CB H RESID 135 (C): -2.709 0.628 -1.939 -0.942 19.445 -0.036 RESID 136 (Q): -0.608 -0.011 0.090 0.262 -0.397 0.784 RESID 137 (F): 4.538 0.421 0.993 -0.403 -0.507 0.358 RESID 138 (S): -1.047 0.167 -0.662 0.725 1.040 0.049 RESID 139 (H): ----- 0.168 0.509 1.184 -0.723 0.404 RESID 140 (V): 0.631 -0.093 -0.578 0.510 1.089 -0.264 RESID 141 (N): -0.680 -0.041 0.852 0.360 -0.522 -0.034 RESID 142 (S): 1.701 -0.160 0.443 0.493 -1.357 0.403 RESID 143 (R): 1.381 0.007 -0.189 -0.406 -0.766 0.077 RESID 144 (D): -1.297 0.040 -0.681 -0.145 -0.079 -0.081 RESID 145 (Q): -0.758 0.207 -0.103 -1.494 2.731 -0.316 RESID 146 (C): -4.687 -0.404 0.601 -1.554 14.291 -0.594 RESID 147 (N): -3.496 0.188 0.733 0.572 1.983 0.661 RESID 148 (D): 2.979 0.152 -2.940 -0.237 -0.053 0.696 RESID 149 (Y): -5.043 -0.050 -0.515 -0.701 0.480 -0.088 RESID 150 (Q): -1.042 -0.247 -0.831 -0.520 -1.020 -0.242 RESID 151 (H): -0.741 -0.179 0.744 1.084 -0.876 -0.731 RESID 152 (W): -0.799 0.263 -1.014 -1.459 0.265 -1.202 RESID 153 (K): 2.894 0.105 0.604 0.051 0.049 0.328 RESID 154 (D): 1.518 -0.166 0.893 -0.137 -1.010 0.446 RESID 155 (E): 2.231 -0.084 -0.779 -0.543 -0.345 0.088 RESID 156 (A): 1.322 -0.496 -0.876 0.533 -0.326 -0.546 RESID 157 (G): -4.591 ----- 0.270 0.462 ----- -0.146 RESID 158 (K): 0.147 -0.088 0.930 -0.183 1.086 0.094 RESID 159 (Q): -1.106 -0.145 2.536 -0.802 -1.081 -0.098 RESID 160 (C): -1.320 0.306 -0.952 -5.876 6.758 0.559 RESID 161 (K): -0.705 0.071 -2.041 0.139 0.163 -0.534 RESID 162 (T): -5.048 0.034 0.438 -1.401 0.879 -0.781 RESID 163 (K): 2.086 0.020 -0.341 -0.287 -0.312 -0.055 RESID 164 (K): 0.319 0.114 1.464 -0.631 -0.602 0.086 RESID 165 (S): 2.370 0.287 -0.502 -1.587 0.763 0.790 RESID 166 (K): -5.212 0.039 -3.882 -0.115 -0.131 -0.799 RESID 167 (G): ----- ----- -0.736 1.338 ----- ----- RESID 168 (N): 1.398 0.097 -0.552 0.208 0.720 0.272 RESID 169 (K): 0.346 0.083 0.573 0.516 -1.299 0.049 RESID 170 (D): 3.681 -0.195 0.908 1.659 -1.485 -0.084 RESID 171 (M): 0.825 -0.481 -0.669 1.387 -2.311 -0.523 RESID 172 (I): -3.763 0.106 1.239 -0.883 2.564 -0.353 RESID 173 (V): 2.767 -0.013 -0.266 0.288 -0.152 0.270 RESID 174 (R): 1.258 0.191 -0.213 -1.133 0.897 0.719 RESID 175 (S): -1.096 -0.097 -1.032 0.303 -0.624 -0.014 RESID 176 (F): -5.212 0.426 -0.259 -0.730 -0.524 -0.247 RESID 177 (A): -2.843 0.436 2.223 0.179 0.036 0.932 RESID 178 (V): -4.308 0.929 1.416 -1.478 1.722 0.042 RESID 179 (L): -3.603 0.038 -2.118 -0.933 -1.124 -1.069 RESID 180 (E): -2.369 -0.318 -0.832 2.298 -1.486 -0.350 RESID 181 (P): ----- 0.541 1.813 0.023 -0.279 ----- RESID 182 (C): -2.917 -0.051 -1.953 -2.197 16.177 0.441 RESID 183 (A): 1.332 0.172 -2.194 -1.673 1.120 -0.503 RESID 184 (L): 1.335 0.225 -0.360 -0.167 -0.977 -0.122 RESID 185 (D): 0.870 -0.287 -0.097 1.770 -0.355 0.263 RESID 186 (M): -2.688 -0.026 1.923 -0.008 0.427 -0.724 RESID 187 (F): 1.766 0.125 0.693 0.637 1.199 0.293 RESID 188 (T): -3.030 0.368 -1.526 -0.939 0.579 0.283 RESID 189 (G): -1.123 ----- -0.724 -0.208 ----- -0.735 RESID 190 (V): -2.580 0.516 9.827 -0.214 -0.162 -0.358 RESID 191 (E): -0.585 0.368 0.129 -1.155 0.734 0.681 RESID 192 (F): -0.548 0.075 -1.261 -0.104 -0.392 -0.197 RESID 193 (V): -1.261 0.271 0.441 0.305 0.228 0.276 RESID 194 (C): 1.181 0.533 0.281 -6.990 8.271 -0.002 RESID 195 (C): 1.026 0.503 -1.044 -4.871 14.501 0.736 RESID 196 (P): ----- 0.064 -0.832 0.229 0.654 ----- DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 58 Average Difference: 0.636 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 66 Average Difference: -0.045 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.745 ppm Count: 62 Average Difference: 0.031 +/- 1.759 ppm DATA CS_STAT_INFO CA RMS: 1.586 ppm Count: 63 Average Difference: 0.396 +/- 1.548 ppm DATA CS_STAT_INFO CB RMS: 4.515 ppm Count: 60 Average Difference: -1.326 +/- 4.352 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 60 Average Difference: 0.011 +/- 0.487 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.448 0.012 RESID 134 (A): CA 52.163 52.163 51.529 0.634 RESID 134 (A): CB 19.708 19.708 19.959 -0.251 RESID 134 (A): H 7.972 7.972 8.233 -0.261 RESID 135 (C): N 117.054 117.054 119.935 -2.881 RESID 135 (C): HA 5.102 5.102 4.502 0.600 RESID 135 (C): C 173.377 173.377 175.247 -1.870 RESID 135 (C): CA 57.975 57.975 58.734 -0.760 RESID 135 (C): CB 46.350 46.350 27.027 19.323 RESID 135 (C): H 8.498 8.498 8.517 -0.019 RESID 136 (Q): N 119.289 119.289 119.897 -0.608 RESID 136 (Q): HA 4.706 4.706 4.712 -0.006 RESID 136 (Q): C 174.263 174.263 174.173 0.090 RESID 136 (Q): CA 54.585 54.585 54.330 0.255 RESID 136 (Q): CB 32.302 32.302 32.675 -0.373 RESID 136 (Q): H 9.304 9.304 8.600 0.704 RESID 137 (F): N 126.361 126.361 122.005 4.356 RESID 137 (F): HA 5.178 5.178 4.718 0.460 RESID 137 (F): C 175.508 175.508 174.618 0.890 RESID 137 (F): CA 56.522 56.522 56.749 -0.227 RESID 137 (F): CB 40.537 40.537 40.832 -0.295 RESID 137 (F): H 8.930 8.930 8.573 0.357 RESID 138 (S): N 119.986 119.986 120.411 -0.425 RESID 138 (S): HA 4.331 4.331 4.044 0.287 RESID 138 (S): C 170.416 170.416 171.116 -0.700 RESID 138 (S): CA 57.007 57.007 56.868 0.139 RESID 138 (S): CB 65.241 65.241 64.187 1.054 RESID 138 (S): H 8.157 8.157 8.039 0.118 RESID 139 (H): HA 4.902 4.902 4.877 0.025 RESID 139 (H): C 173.392 173.392 173.380 0.012 RESID 139 (H): CA 55.069 55.069 54.073 0.996 RESID 139 (H): CB 31.818 31.818 33.044 -1.226 RESID 139 (H): H 8.013 8.013 7.432 0.581 RESID 140 (V): N 122.103 122.103 121.123 0.980 RESID 140 (V): HA 4.279 4.279 4.338 -0.059 RESID 140 (V): C 173.600 173.600 174.078 -0.478 RESID 140 (V): CA 61.850 61.850 61.633 0.217 RESID 140 (V): CB 34.724 34.724 33.906 0.818 RESID 140 (V): H 8.899 8.899 9.176 -0.277 RESID 141 (N): N 122.599 122.599 123.858 -1.259 RESID 141 (N): HA 5.121 5.121 5.213 -0.092 RESID 141 (N): C 174.540 174.540 173.572 0.968 RESID 141 (N): CA 52.647 52.647 52.395 0.252 RESID 141 (N): CB 41.021 41.021 41.224 -0.203 RESID 141 (N): H 8.622 8.622 8.597 0.025 RESID 142 (S): N 118.090 118.090 116.814 1.276 RESID 142 (S): HA 4.706 4.706 4.778 -0.072 RESID 142 (S): C 174.769 174.769 173.669 1.100 RESID 142 (S): CA 57.491 57.491 57.019 0.472 RESID 142 (S): CB 64.757 64.757 65.343 -0.586 RESID 142 (S): H 8.733 8.733 8.167 0.566 RESID 143 (R): N 122.211 122.211 119.774 2.437 RESID 143 (R): HA 4.265 4.265 4.322 -0.057 RESID 143 (R): C 176.454 176.454 177.335 -0.881 RESID 143 (R): CA 57.975 57.975 57.601 0.374 RESID 143 (R): CB 29.396 29.396 30.212 -0.816 RESID 143 (R): H 8.818 8.818 8.540 0.278 RESID 144 (D): N 116.920 116.920 118.272 -1.352 RESID 144 (D): HA 4.655 4.655 4.615 0.040 RESID 144 (D): C 175.611 175.611 176.501 -0.890 RESID 144 (D): CA 54.585 54.585 54.687 -0.102 RESID 144 (D): CB 41.021 41.021 41.070 -0.049 RESID 144 (D): H 8.449 8.449 8.516 -0.067 RESID 145 (Q): N 119.023 119.023 119.696 -0.673 RESID 145 (Q): HA 4.523 4.523 4.304 0.219 RESID 145 (Q): C 174.263 174.263 174.504 -0.241 RESID 145 (Q): CA 55.069 55.069 56.718 -1.649 RESID 145 (Q): CB 30.365 30.365 27.569 2.796 RESID 145 (Q): H 7.968 7.968 8.310 -0.342 RESID 146 (C): N 120.652 120.652 125.557 -4.905 RESID 146 (C): HA 4.907 4.907 5.379 -0.472 RESID 146 (C): C 174.263 174.263 173.622 0.641 RESID 146 (C): CA 56.038 56.038 57.449 -1.411 RESID 146 (C): CB 41.021 41.021 27.839 13.182 RESID 146 (C): H 8.221 8.221 8.947 -0.726 RESID 147 (N): N 123.095 123.095 127.004 -3.909 RESID 147 (N): HA 5.168 5.168 5.046 0.122 RESID 147 (N): C 174.574 174.574 173.262 1.312 RESID 147 (N): CA 52.647 52.647 51.840 0.807 RESID 147 (N): CB 43.928 43.928 43.069 0.859 RESID 147 (N): H 9.126 9.126 8.506 0.620 RESID 148 (D): N 121.585 121.585 118.378 3.207 RESID 148 (D): HA 5.141 5.141 4.934 0.207 RESID 148 (D): C 174.302 174.302 177.122 -2.820 RESID 148 (D): CA 53.616 53.616 53.980 -0.364 RESID 148 (D): CB 41.990 41.990 41.706 0.284 RESID 148 (D): H 9.053 9.053 8.295 0.758 RESID 149 (Y): N 118.208 118.208 123.202 -4.994 RESID 149 (Y): HA 4.257 4.257 4.292 -0.035 RESID 149 (Y): C 176.830 176.830 177.402 -0.572 RESID 149 (Y): CA 63.304 63.304 64.312 -1.008 RESID 149 (Y): CB 39.568 39.568 39.152 0.416 RESID 149 (Y): H 9.149 9.149 9.169 -0.020 RESID 150 (Q): N 117.068 117.068 118.122 -1.054 RESID 150 (Q): HA 3.743 3.743 3.990 -0.247 RESID 150 (Q): C 177.504 177.504 178.341 -0.837 RESID 150 (Q): CA 58.944 58.944 59.591 -0.647 RESID 150 (Q): CB 27.458 27.458 28.604 -1.146 RESID 150 (Q): H 8.493 8.493 8.758 -0.265 RESID 151 (H): N 118.964 118.964 119.930 -0.966 RESID 151 (H): HA 3.968 3.968 4.231 -0.263 RESID 151 (H): C 178.398 178.398 177.732 0.666 RESID 151 (H): CA 59.913 59.913 59.036 0.877 RESID 151 (H): CB 28.912 28.912 29.191 -0.279 RESID 151 (H): H 8.382 8.382 9.215 -0.833 RESID 152 (W): N 119.208 119.208 120.395 -1.187 RESID 152 (W): HA 4.593 4.593 4.289 0.304 RESID 152 (W): C 177.283 177.283 178.543 -1.260 RESID 152 (W): CA 58.460 58.460 60.046 -1.586 RESID 152 (W): CB 29.880 29.880 29.554 0.326 RESID 152 (W): H 7.639 7.639 8.824 -1.185 RESID 153 (K): N 122.259 122.259 119.363 2.896 RESID 153 (K): HA 2.568 2.568 2.486 0.082 RESID 153 (K): C 179.409 179.409 178.794 0.615 RESID 153 (K): CA 59.428 59.428 59.407 0.021 RESID 153 (K): CB 31.818 31.818 31.742 0.076 RESID 153 (K): H 8.469 8.469 8.071 0.398 RESID 154 (D): N 120.289 120.289 118.746 1.543 RESID 154 (D): HA 4.184 4.184 4.324 -0.140 RESID 154 (D): C 179.046 179.046 178.137 0.909 RESID 154 (D): CA 57.007 57.007 57.341 -0.334 RESID 154 (D): CB 39.568 39.568 40.635 -1.067 RESID 154 (D): H 8.097 8.097 7.620 0.477 RESID 155 (E): N 123.229 123.229 121.004 2.225 RESID 155 (E): HA 3.825 3.825 3.911 -0.086 RESID 155 (E): C 177.841 177.841 178.617 -0.776 RESID 155 (E): CA 58.944 58.944 59.468 -0.524 RESID 155 (E): CB 29.396 29.396 29.729 -0.333 RESID 155 (E): H 8.264 8.264 8.135 0.129 RESID 156 (A): N 121.555 121.555 120.253 1.302 RESID 156 (A): HA 2.681 2.681 3.180 -0.499 RESID 156 (A): C 178.190 178.190 179.078 -0.888 RESID 156 (A): CA 55.069 55.069 54.541 0.528 RESID 156 (A): CB 17.286 17.286 17.627 -0.341 RESID 156 (A): H 8.086 8.086 8.629 -0.543 RESID 157 (G): N 101.908 101.908 106.445 -4.537 RESID 157 (G): C 176.493 176.493 176.220 0.273 RESID 157 (G): CA 47.319 47.319 46.841 0.478 RESID 157 (G): H 7.258 7.258 7.409 -0.151 RESID 158 (K): N 122.644 122.644 122.490 0.154 RESID 158 (K): HA 3.822 3.822 3.913 -0.091 RESID 158 (K): C 179.681 179.681 178.742 0.939 RESID 158 (K): CA 59.428 59.428 59.621 -0.193 RESID 158 (K): CB 33.271 33.271 32.187 1.084 RESID 158 (K): H 7.926 7.926 7.837 0.089 RESID 159 (Q): N 118.097 118.097 119.216 -1.119 RESID 159 (Q): HA 3.901 3.901 4.045 -0.144 RESID 159 (Q): C 180.679 180.679 178.154 2.525 RESID 159 (Q): CA 58.460 58.460 59.286 -0.826 RESID 159 (Q): CB 27.458 27.458 28.535 -1.077 RESID 159 (Q): H 8.385 8.385 8.486 -0.101 RESID 160 (C): N 116.111 116.111 117.618 -1.507 RESID 160 (C): HA 4.675 4.675 4.359 0.316 RESID 160 (C): C 175.806 175.806 176.751 -0.945 RESID 160 (C): CA 55.069 55.069 61.062 -5.993 RESID 160 (C): CB 33.271 33.271 26.510 6.761 RESID 160 (C): H 8.235 8.235 7.654 0.581 RESID 161 (K): N 117.831 117.831 118.363 -0.532 RESID 161 (K): HA 4.265 4.265 4.147 0.118 RESID 161 (K): C 176.998 176.998 178.896 -1.898 RESID 161 (K): CA 58.944 58.944 58.966 -0.022 RESID 161 (K): CB 32.302 32.302 32.478 -0.176 RESID 161 (K): H 7.562 7.562 8.024 -0.462 RESID 162 (T): N 107.472 107.472 112.538 -5.066 RESID 162 (T): HA 4.183 4.183 4.138 0.045 RESID 162 (T): C 175.313 175.313 174.766 0.547 RESID 162 (T): CA 62.819 62.819 64.352 -1.533 RESID 162 (T): CB 70.085 70.085 69.165 0.920 RESID 162 (T): H 7.294 7.294 8.153 -0.859 RESID 163 (K): N 123.118 123.118 120.176 2.942 RESID 163 (K): HA 4.404 4.404 4.370 0.034 RESID 163 (K): C 175.041 175.041 175.799 -0.758 RESID 163 (K): CA 55.553 55.553 55.682 -0.129 RESID 163 (K): CB 33.271 33.271 33.361 -0.090 RESID 163 (K): H 7.514 7.514 7.459 0.055 RESID 164 (K): N 118.897 118.897 118.931 -0.034 RESID 164 (K): HA 4.980 4.980 4.824 0.156 RESID 164 (K): C 177.296 177.296 175.621 1.675 RESID 164 (K): CA 53.616 53.616 54.323 -0.707 RESID 164 (K): CB 34.724 34.724 35.371 -0.647 RESID 164 (K): H 8.163 8.163 8.034 0.129 RESID 165 (S): N 118.127 118.127 116.258 1.869 RESID 165 (S): HA 4.632 4.632 4.313 0.319 RESID 165 (S): C 175.533 175.533 176.024 -0.491 RESID 165 (S): CA 57.007 57.007 58.289 -1.282 RESID 165 (S): CB 65.241 65.241 64.657 0.584 RESID 165 (S): H 9.057 9.057 8.227 0.830 RESID 166 (K): N 116.351 116.351 122.319 -5.968 RESID 166 (K): HA 4.155 4.155 4.158 -0.003 RESID 166 (K): C 173.900 173.900 177.788 -3.888 RESID 166 (K): CA 58.460 58.460 58.203 0.257 RESID 166 (K): CB 31.818 31.818 32.034 -0.216 RESID 166 (K): H 7.997 7.997 8.711 -0.714 RESID 167 (G): C 173.041 173.041 173.921 -0.880 RESID 167 (G): CA 45.381 45.381 44.203 1.178 RESID 168 (N): N 117.305 117.305 115.925 1.380 RESID 168 (N): HA 4.427 4.427 4.283 0.144 RESID 168 (N): C 173.967 173.967 174.531 -0.564 RESID 168 (N): CA 54.100 54.100 53.911 0.189 RESID 168 (N): CB 37.631 37.631 36.823 0.808 RESID 168 (N): H 8.411 8.411 8.051 0.360 RESID 169 (K): N 118.275 118.275 118.072 0.203 RESID 169 (K): HA 4.544 4.544 4.401 0.143 RESID 169 (K): C 175.844 175.844 175.145 0.699 RESID 169 (K): CA 55.069 55.069 54.681 0.388 RESID 169 (K): CB 33.756 33.756 34.990 -1.234 RESID 169 (K): H 7.526 7.526 7.480 0.046 RESID 170 (D): N 122.866 122.866 119.487 3.379 RESID 170 (D): HA 4.662 4.662 4.853 -0.191 RESID 170 (D): C 175.922 175.922 174.805 1.117 RESID 170 (D): CA 55.069 55.069 53.363 1.706 RESID 170 (D): CB 41.506 41.506 42.859 -1.353 RESID 170 (D): H 8.422 8.422 8.469 -0.047 RESID 171 (M): N 120.149 120.149 118.921 1.228 RESID 171 (M): HA 4.617 4.617 5.064 -0.447 RESID 171 (M): C 174.393 174.393 175.080 -0.687 RESID 171 (M): CA 56.038 56.038 54.733 1.305 RESID 171 (M): CB 34.240 34.240 36.576 -2.336 RESID 171 (M): H 8.094 8.094 8.670 -0.576 RESID 172 (I): N 114.025 114.025 118.013 -3.988 RESID 172 (I): HA 4.588 4.588 4.530 0.058 RESID 172 (I): C 175.702 175.702 174.381 1.321 RESID 172 (I): CA 58.944 58.944 59.916 -0.972 RESID 172 (I): CB 41.990 41.990 39.226 2.764 RESID 172 (I): H 8.607 8.607 8.971 -0.364 RESID 173 (V): N 123.258 123.258 120.298 2.960 RESID 173 (V): HA 4.595 4.595 4.687 -0.092 RESID 173 (V): C 175.780 175.780 175.858 -0.078 RESID 173 (V): CA 62.335 62.335 61.643 0.692 RESID 173 (V): CB 32.302 32.302 32.767 -0.465 RESID 173 (V): H 8.470 8.470 8.140 0.330 RESID 174 (R): N 130.996 130.996 129.654 1.342 RESID 174 (R): HA 4.480 4.480 4.324 0.156 RESID 174 (R): C 175.870 175.870 176.118 -0.248 RESID 174 (R): CA 56.522 56.522 57.767 -1.246 RESID 174 (R): CB 31.818 31.818 31.055 0.763 RESID 174 (R): H 9.371 9.371 8.727 0.644 RESID 175 (S): N 110.900 110.900 112.266 -1.366 RESID 175 (S): HA 4.699 4.699 4.827 -0.128 RESID 175 (S): C 171.725 171.725 172.787 -1.062 RESID 175 (S): CA 57.491 57.491 56.957 0.534 RESID 175 (S): CB 64.757 64.757 65.016 -0.259 RESID 175 (S): H 7.742 7.742 7.786 -0.044 RESID 176 (F): N 117.024 117.024 122.103 -5.079 RESID 176 (F): HA 5.540 5.540 5.194 0.346 RESID 176 (F): C 172.941 172.941 173.371 -0.430 RESID 176 (F): CA 57.491 57.491 58.328 -0.837 RESID 176 (F): CB 41.990 41.990 41.940 0.050 RESID 176 (F): H 8.234 8.234 8.514 -0.280 RESID 177 (A): N 124.428 124.428 126.991 -2.563 RESID 177 (A): HA 4.546 4.546 4.040 0.506 RESID 177 (A): C 176.337 176.337 173.939 2.398 RESID 177 (A): CA 51.678 51.678 51.277 0.401 RESID 177 (A): CB 22.130 22.130 22.092 0.038 RESID 177 (A): H 9.206 9.206 8.285 0.921 RESID 178 (V): N 114.195 114.195 118.499 -4.304 RESID 178 (V): HA 4.452 4.452 3.530 0.922 RESID 178 (V): C 175.844 175.844 174.434 1.410 RESID 178 (V): CA 61.366 61.366 62.861 -1.495 RESID 178 (V): CB 33.271 33.271 31.547 1.724 RESID 178 (V): H 7.958 7.958 7.929 0.029 RESID 179 (L): N 119.734 119.734 123.407 -3.673 RESID 179 (L): HA 4.532 4.532 4.495 0.037 RESID 179 (L): C 175.598 175.598 177.718 -2.120 RESID 179 (L): CA 53.131 53.131 54.048 -0.917 RESID 179 (L): CB 41.506 41.506 42.633 -1.127 RESID 179 (L): H 7.404 7.404 8.469 -1.065 RESID 180 (E): N 116.935 116.935 119.328 -2.393 RESID 180 (E): HA 4.277 4.277 4.589 -0.312 RESID 180 (E): C 173.913 173.913 174.745 -0.832 RESID 180 (E): CA 56.522 56.522 54.248 2.274 RESID 180 (E): CB 28.427 28.427 29.905 -1.478 RESID 180 (E): H 7.962 7.962 8.314 -0.352 RESID 181 (P): HA 4.970 4.970 4.483 0.487 RESID 181 (P): C 177.452 177.452 175.534 1.918 RESID 181 (P): CA 62.819 62.819 62.785 0.034 RESID 181 (P): CB 32.302 32.302 32.665 -0.363 RESID 182 (C): N 117.875 117.875 120.400 -2.525 RESID 182 (C): HA 4.819 4.819 4.778 0.041 RESID 182 (C): C 172.799 172.799 174.942 -2.143 RESID 182 (C): CA 54.585 54.585 56.637 -2.052 RESID 182 (C): CB 46.350 46.350 30.212 16.138 RESID 182 (C): H 8.637 8.637 8.086 0.551 RESID 183 (A): N 124.162 124.162 122.765 1.397 RESID 183 (A): HA 4.247 4.247 4.069 0.178 RESID 183 (A): C 176.078 176.078 178.181 -2.103 RESID 183 (A): CA 51.194 51.194 52.794 -1.601 RESID 183 (A): CB 20.192 20.192 19.141 1.051 RESID 183 (A): H 8.168 8.168 8.652 -0.484 RESID 184 (L): N 120.704 120.704 119.555 1.149 RESID 184 (L): HA 4.139 4.139 3.907 0.232 RESID 184 (L): C 176.933 176.933 177.236 -0.303 RESID 184 (L): CA 57.491 57.491 57.791 -0.300 RESID 184 (L): CB 41.021 41.021 41.980 -0.959 RESID 184 (L): H 8.320 8.320 8.467 -0.147 RESID 185 (D): N 119.978 119.978 118.702 1.276 RESID 185 (D): HA 4.398 4.398 4.669 -0.271 RESID 185 (D): C 174.378 174.378 174.579 -0.201 RESID 185 (D): CA 55.553 55.553 53.923 1.630 RESID 185 (D): CB 40.053 40.053 40.778 -0.725 RESID 185 (D): H 8.586 8.586 8.306 0.280 RESID 186 (M): N 115.143 115.143 117.782 -2.639 RESID 186 (M): HA 4.820 4.820 4.872 -0.052 RESID 186 (M): C 175.365 175.365 173.513 1.852 RESID 186 (M): CA 55.069 55.069 55.026 0.043 RESID 186 (M): CB 38.599 38.599 38.084 0.515 RESID 186 (M): H 7.085 7.085 7.820 -0.735 RESID 187 (F): N 119.534 119.534 117.659 1.875 RESID 187 (F): HA 5.538 5.538 5.432 0.106 RESID 187 (F): C 177.828 177.828 176.934 0.894 RESID 187 (F): CA 57.975 57.975 57.175 0.800 RESID 187 (F): CB 43.928 43.928 42.703 1.225 RESID 187 (F): H 9.664 9.664 9.366 0.298 RESID 188 (T): N 113.981 113.981 117.453 -3.472 RESID 188 (T): HA 4.955 4.955 4.583 0.372 RESID 188 (T): C 173.317 173.317 174.763 -1.446 RESID 188 (T): CA 63.304 63.304 63.586 -0.282 RESID 188 (T): CB 70.085 70.085 69.654 0.431 RESID 188 (T): H 8.923 8.923 8.576 0.347 RESID 189 (G): N 105.991 105.991 106.465 -0.474 RESID 189 (G): C 170.234 170.234 170.896 -0.662 RESID 189 (G): CA 44.897 44.897 45.224 -0.327 RESID 189 (G): H 6.724 6.724 7.417 -0.693 RESID 190 (V): N 116.180 116.180 118.530 -2.350 RESID 190 (V): HA 4.874 4.874 4.330 0.544 RESID 190 (V): C 182.818 182.818 173.050 9.768 RESID 190 (V): CA 58.944 58.944 59.486 -0.542 RESID 190 (V): CB 35.209 35.209 35.768 -0.559 RESID 190 (V): H 8.336 8.336 8.661 -0.325 RESID 191 (E): N 125.398 125.398 125.844 -0.446 RESID 191 (E): HA 5.134 5.134 4.819 0.315 RESID 191 (E): C 174.923 174.923 174.922 0.001 RESID 191 (E): CA 53.616 53.616 54.853 -1.237 RESID 191 (E): CB 32.787 32.787 32.234 0.553 RESID 191 (E): H 9.137 9.137 8.440 0.697 RESID 192 (F): N 116.876 116.876 117.615 -0.739 RESID 192 (F): HA 5.462 5.462 5.360 0.102 RESID 192 (F): C 172.188 172.188 173.432 -1.244 RESID 192 (F): CA 56.038 56.038 56.288 -0.251 RESID 192 (F): CB 41.506 41.506 41.830 -0.324 RESID 192 (F): H 8.258 8.258 8.440 -0.182 RESID 193 (V): N 118.786 118.786 120.656 -1.870 RESID 193 (V): HA 4.759 4.759 4.471 0.288 RESID 193 (V): C 175.819 175.819 175.487 0.332 RESID 193 (V): CA 61.366 61.366 61.268 0.098 RESID 193 (V): CB 34.240 34.240 33.834 0.406 RESID 193 (V): H 8.480 8.480 8.123 0.357 RESID 194 (C): N 125.243 125.243 123.987 1.256 RESID 194 (C): HA 5.879 5.879 5.401 0.478 RESID 194 (C): C 174.790 174.790 174.301 0.489 RESID 194 (C): CA 51.194 51.194 58.094 -6.900 RESID 194 (C): CB 38.599 38.599 30.349 8.250 RESID 194 (C): H 9.176 9.176 9.195 -0.019 RESID 195 (C): N 121.659 121.659 120.649 1.010 RESID 195 (C): HA 5.375 5.375 4.871 0.504 RESID 195 (C): C 171.582 171.582 172.630 -1.048 RESID 195 (C): CA 53.131 53.131 58.019 -4.888 RESID 195 (C): CB 45.381 45.381 30.863 14.518 RESID 195 (C): H 9.619 9.619 8.885 0.734 RESID 196 (P): HA 4.734 4.734 4.696 0.038 RESID 196 (P): C 175.373 175.373 176.572 -1.199 RESID 196 (P): CA 63.304 63.304 63.245 0.059 RESID 196 (P): CB 32.302 32.302 31.821 0.481 N HA C CA CB H RESID 135 (C): -2.881 0.600 -1.870 -0.760 19.323 -0.019 RESID 136 (Q): -0.608 -0.006 0.090 0.255 -0.373 0.704 RESID 137 (F): 4.356 0.460 0.890 -0.227 -0.295 0.357 RESID 138 (S): -0.425 0.287 -0.700 0.139 1.054 0.118 RESID 139 (H): ----- 0.025 0.012 0.996 -1.226 0.581 RESID 140 (V): 0.980 -0.059 -0.478 0.217 0.818 -0.277 RESID 141 (N): -1.259 -0.092 0.968 0.252 -0.203 0.025 RESID 142 (S): 1.276 -0.072 1.100 0.472 -0.586 0.566 RESID 143 (R): 2.437 -0.057 -0.881 0.374 -0.816 0.278 RESID 144 (D): -1.352 0.040 -0.890 -0.102 -0.049 -0.067 RESID 145 (Q): -0.673 0.219 -0.241 -1.649 2.796 -0.342 RESID 146 (C): -4.905 -0.472 0.641 -1.411 13.182 -0.726 RESID 147 (N): -3.909 0.122 1.312 0.807 0.859 0.620 RESID 148 (D): 3.207 0.207 -2.820 -0.364 0.284 0.758 RESID 149 (Y): -4.994 -0.035 -0.572 -1.008 0.416 -0.020 RESID 150 (Q): -1.054 -0.247 -0.837 -0.647 -1.146 -0.265 RESID 151 (H): -0.966 -0.263 0.666 0.877 -0.279 -0.833 RESID 152 (W): -1.187 0.304 -1.260 -1.586 0.326 -1.185 RESID 153 (K): 2.896 0.082 0.615 0.021 0.076 0.398 RESID 154 (D): 1.543 -0.140 0.909 -0.334 -1.067 0.477 RESID 155 (E): 2.225 -0.086 -0.776 -0.524 -0.333 0.129 RESID 156 (A): 1.302 -0.499 -0.888 0.528 -0.341 -0.543 RESID 157 (G): -4.537 ----- 0.273 0.478 ----- -0.151 RESID 158 (K): 0.154 -0.091 0.939 -0.193 1.084 0.089 RESID 159 (Q): -1.119 -0.144 2.525 -0.826 -1.077 -0.101 RESID 160 (C): -1.507 0.316 -0.945 -5.993 6.761 0.581 RESID 161 (K): -0.532 0.118 -1.898 -0.022 -0.176 -0.462 RESID 162 (T): -5.066 0.045 0.547 -1.533 0.920 -0.859 RESID 163 (K): 2.942 0.034 -0.758 -0.129 -0.090 0.055 RESID 164 (K): -0.034 0.156 1.675 -0.707 -0.647 0.129 RESID 165 (S): 1.869 0.319 -0.491 -1.282 0.584 0.830 RESID 166 (K): -5.968 -0.003 -3.888 0.257 -0.216 -0.714 RESID 167 (G): ----- ----- -0.880 1.178 ----- ----- RESID 168 (N): 1.380 0.144 -0.564 0.189 0.808 0.360 RESID 169 (K): 0.203 0.143 0.699 0.388 -1.234 0.046 RESID 170 (D): 3.379 -0.191 1.117 1.706 -1.353 -0.047 RESID 171 (M): 1.228 -0.447 -0.687 1.305 -2.336 -0.576 RESID 172 (I): -3.988 0.058 1.321 -0.972 2.764 -0.364 RESID 173 (V): 2.960 -0.092 -0.078 0.692 -0.465 0.330 RESID 174 (R): 1.342 0.156 -0.248 -1.246 0.763 0.644 RESID 175 (S): -1.366 -0.128 -1.062 0.534 -0.259 -0.044 RESID 176 (F): -5.079 0.346 -0.430 -0.837 0.050 -0.280 RESID 177 (A): -2.563 0.506 2.398 0.401 0.038 0.921 RESID 178 (V): -4.304 0.922 1.410 -1.495 1.724 0.029 RESID 179 (L): -3.673 0.037 -2.120 -0.917 -1.127 -1.065 RESID 180 (E): -2.393 -0.312 -0.832 2.274 -1.478 -0.352 RESID 181 (P): ----- 0.487 1.918 0.034 -0.363 ----- RESID 182 (C): -2.525 0.041 -2.143 -2.052 16.138 0.551 RESID 183 (A): 1.397 0.178 -2.103 -1.601 1.051 -0.484 RESID 184 (L): 1.149 0.232 -0.303 -0.300 -0.959 -0.147 RESID 185 (D): 1.276 -0.271 -0.201 1.630 -0.725 0.280 RESID 186 (M): -2.639 -0.052 1.852 0.043 0.515 -0.735 RESID 187 (F): 1.875 0.106 0.894 0.800 1.225 0.298 RESID 188 (T): -3.472 0.372 -1.446 -0.282 0.431 0.347 RESID 189 (G): -0.474 ----- -0.662 -0.327 ----- -0.693 RESID 190 (V): -2.350 0.544 9.768 -0.542 -0.559 -0.325 RESID 191 (E): -0.446 0.315 0.001 -1.237 0.553 0.697 RESID 192 (F): -0.739 0.102 -1.244 -0.251 -0.324 -0.182 RESID 193 (V): -1.870 0.288 0.332 0.098 0.406 0.357 RESID 194 (C): 1.256 0.478 0.489 -6.900 8.250 -0.019 RESID 195 (C): 1.010 0.504 -1.048 -4.888 14.518 0.734 RESID 196 (P): ----- 0.038 -1.199 0.059 0.481 ----- DATA CS_STAT_INFO N RMS: 2.604 ppm Count: 58 Average Difference: 0.642 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 66 Average Difference: -0.044 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.770 ppm Count: 62 Average Difference: 0.034 +/- 1.784 ppm DATA CS_STAT_INFO CA RMS: 1.580 ppm Count: 63 Average Difference: 0.405 +/- 1.539 ppm DATA CS_STAT_INFO CB RMS: 4.440 ppm Count: 60 Average Difference: -1.297 +/- 4.282 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 60 Average Difference: -0.003 +/- 0.504 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.164 0.296 RESID 134 (A): CA 52.163 52.163 52.337 -0.174 RESID 134 (A): CB 19.708 19.708 18.834 0.875 RESID 134 (A): H 7.972 7.972 8.150 -0.178 RESID 135 (C): N 117.054 117.054 121.248 -4.194 RESID 135 (C): HA 5.102 5.102 4.377 0.725 RESID 135 (C): C 173.377 173.377 175.027 -1.650 RESID 135 (C): CA 57.975 57.975 59.440 -1.465 RESID 135 (C): CB 46.350 46.350 27.621 18.729 RESID 135 (C): H 8.498 8.498 8.458 0.040 RESID 136 (Q): N 119.289 119.289 119.963 -0.674 RESID 136 (Q): HA 4.706 4.706 4.680 0.026 RESID 136 (Q): C 174.263 174.263 174.425 -0.162 RESID 136 (Q): CA 54.585 54.585 54.470 0.115 RESID 136 (Q): CB 32.302 32.302 32.569 -0.267 RESID 136 (Q): H 9.304 9.304 8.678 0.626 RESID 137 (F): N 126.361 126.361 123.991 2.370 RESID 137 (F): HA 5.178 5.178 4.659 0.519 RESID 137 (F): C 175.508 175.508 174.615 0.893 RESID 137 (F): CA 56.522 56.522 57.163 -0.641 RESID 137 (F): CB 40.537 40.537 40.481 0.056 RESID 137 (F): H 8.930 8.930 8.629 0.301 RESID 138 (S): N 119.986 119.986 121.613 -1.627 RESID 138 (S): HA 4.331 4.331 4.098 0.233 RESID 138 (S): C 170.416 170.416 171.098 -0.682 RESID 138 (S): CA 57.007 57.007 56.715 0.292 RESID 138 (S): CB 65.241 65.241 64.420 0.821 RESID 138 (S): H 8.157 8.157 8.080 0.077 RESID 139 (H): HA 4.902 4.902 4.770 0.132 RESID 139 (H): C 173.392 173.392 172.978 0.414 RESID 139 (H): CA 55.069 55.069 54.022 1.047 RESID 139 (H): CB 31.818 31.818 32.451 -0.633 RESID 139 (H): H 8.013 8.013 7.588 0.425 RESID 140 (V): N 122.103 122.103 121.110 0.993 RESID 140 (V): HA 4.279 4.279 4.341 -0.062 RESID 140 (V): C 173.600 173.600 174.071 -0.471 RESID 140 (V): CA 61.850 61.850 61.619 0.231 RESID 140 (V): CB 34.724 34.724 33.975 0.749 RESID 140 (V): H 8.899 8.899 9.181 -0.282 RESID 141 (N): N 122.599 122.599 123.809 -1.210 RESID 141 (N): HA 5.121 5.121 5.206 -0.085 RESID 141 (N): C 174.540 174.540 173.732 0.808 RESID 141 (N): CA 52.647 52.647 52.237 0.409 RESID 141 (N): CB 41.021 41.021 41.330 -0.309 RESID 141 (N): H 8.622 8.622 8.671 -0.049 RESID 142 (S): N 118.090 118.090 116.953 1.137 RESID 142 (S): HA 4.706 4.706 4.826 -0.120 RESID 142 (S): C 174.769 174.769 173.962 0.807 RESID 142 (S): CA 57.491 57.491 56.324 1.167 RESID 142 (S): CB 64.757 64.757 65.627 -0.870 RESID 142 (S): H 8.733 8.733 8.390 0.343 RESID 143 (R): N 122.211 122.211 120.193 2.018 RESID 143 (R): HA 4.265 4.265 4.425 -0.160 RESID 143 (R): C 176.454 176.454 177.056 -0.602 RESID 143 (R): CA 57.975 57.975 57.717 0.258 RESID 143 (R): CB 29.396 29.396 30.397 -1.001 RESID 143 (R): H 8.818 8.818 8.617 0.201 RESID 144 (D): N 116.920 116.920 118.614 -1.694 RESID 144 (D): HA 4.655 4.655 4.627 0.028 RESID 144 (D): C 175.611 175.611 176.519 -0.908 RESID 144 (D): CA 54.585 54.585 54.597 -0.012 RESID 144 (D): CB 41.021 41.021 41.241 -0.220 RESID 144 (D): H 8.449 8.449 8.452 -0.003 RESID 145 (Q): N 119.023 119.023 119.645 -0.622 RESID 145 (Q): HA 4.523 4.523 4.303 0.220 RESID 145 (Q): C 174.263 174.263 174.493 -0.230 RESID 145 (Q): CA 55.069 55.069 56.741 -1.672 RESID 145 (Q): CB 30.365 30.365 27.569 2.796 RESID 145 (Q): H 7.968 7.968 8.293 -0.325 RESID 146 (C): N 120.652 120.652 125.324 -4.672 RESID 146 (C): HA 4.907 4.907 5.312 -0.405 RESID 146 (C): C 174.263 174.263 173.659 0.604 RESID 146 (C): CA 56.038 56.038 57.590 -1.552 RESID 146 (C): CB 41.021 41.021 26.745 14.276 RESID 146 (C): H 8.221 8.221 8.812 -0.591 RESID 147 (N): N 123.095 123.095 126.602 -3.507 RESID 147 (N): HA 5.168 5.168 4.980 0.188 RESID 147 (N): C 174.574 174.574 173.838 0.736 RESID 147 (N): CA 52.647 52.647 52.077 0.570 RESID 147 (N): CB 43.928 43.928 41.951 1.977 RESID 147 (N): H 9.126 9.126 8.471 0.655 RESID 148 (D): N 121.585 121.585 118.694 2.891 RESID 148 (D): HA 5.141 5.141 4.984 0.157 RESID 148 (D): C 174.302 174.302 177.240 -2.938 RESID 148 (D): CA 53.616 53.616 53.909 -0.293 RESID 148 (D): CB 41.990 41.990 41.966 0.024 RESID 148 (D): H 9.053 9.053 8.356 0.697 RESID 149 (Y): N 118.208 118.208 123.199 -4.991 RESID 149 (Y): HA 4.257 4.257 4.297 -0.040 RESID 149 (Y): C 176.830 176.830 177.375 -0.545 RESID 149 (Y): CA 63.304 63.304 64.075 -0.771 RESID 149 (Y): CB 39.568 39.568 39.051 0.517 RESID 149 (Y): H 9.149 9.149 9.242 -0.093 RESID 150 (Q): N 117.068 117.068 118.019 -0.951 RESID 150 (Q): HA 3.743 3.743 3.946 -0.203 RESID 150 (Q): C 177.504 177.504 178.259 -0.755 RESID 150 (Q): CA 58.944 58.944 59.606 -0.662 RESID 150 (Q): CB 27.458 27.458 28.616 -1.158 RESID 150 (Q): H 8.493 8.493 8.809 -0.316 RESID 151 (H): N 118.964 118.964 118.893 0.071 RESID 151 (H): HA 3.968 3.968 4.069 -0.101 RESID 151 (H): C 178.398 178.398 177.482 0.916 RESID 151 (H): CA 59.913 59.913 58.673 1.240 RESID 151 (H): CB 28.912 28.912 29.735 -0.824 RESID 151 (H): H 8.382 8.382 9.084 -0.702 RESID 152 (W): N 119.208 119.208 120.008 -0.800 RESID 152 (W): HA 4.593 4.593 4.329 0.264 RESID 152 (W): C 177.283 177.283 178.293 -1.010 RESID 152 (W): CA 58.460 58.460 59.915 -1.455 RESID 152 (W): CB 29.880 29.880 29.617 0.263 RESID 152 (W): H 7.639 7.639 8.842 -1.203 RESID 153 (K): N 122.259 122.259 119.282 2.977 RESID 153 (K): HA 2.568 2.568 2.448 0.120 RESID 153 (K): C 179.409 179.409 178.733 0.676 RESID 153 (K): CA 59.428 59.428 59.363 0.065 RESID 153 (K): CB 31.818 31.818 31.821 -0.003 RESID 153 (K): H 8.469 8.469 8.136 0.333 RESID 154 (D): N 120.289 120.289 118.918 1.371 RESID 154 (D): HA 4.184 4.184 4.333 -0.149 RESID 154 (D): C 179.046 179.046 178.144 0.902 RESID 154 (D): CA 57.007 57.007 57.319 -0.312 RESID 154 (D): CB 39.568 39.568 40.567 -0.999 RESID 154 (D): H 8.097 8.097 7.689 0.408 RESID 155 (E): N 123.229 123.229 120.815 2.414 RESID 155 (E): HA 3.825 3.825 3.893 -0.068 RESID 155 (E): C 177.841 177.841 178.597 -0.756 RESID 155 (E): CA 58.944 58.944 59.473 -0.529 RESID 155 (E): CB 29.396 29.396 29.782 -0.386 RESID 155 (E): H 8.264 8.264 8.143 0.121 RESID 156 (A): N 121.555 121.555 120.185 1.370 RESID 156 (A): HA 2.681 2.681 3.182 -0.501 RESID 156 (A): C 178.190 178.190 179.085 -0.895 RESID 156 (A): CA 55.069 55.069 54.515 0.554 RESID 156 (A): CB 17.286 17.286 17.624 -0.338 RESID 156 (A): H 8.086 8.086 8.615 -0.529 RESID 157 (G): N 101.908 101.908 106.473 -4.565 RESID 157 (G): C 176.493 176.493 176.205 0.288 RESID 157 (G): CA 47.319 47.319 46.846 0.473 RESID 157 (G): H 7.258 7.258 7.407 -0.149 RESID 158 (K): N 122.644 122.644 122.499 0.145 RESID 158 (K): HA 3.822 3.822 3.919 -0.097 RESID 158 (K): C 179.681 179.681 178.746 0.935 RESID 158 (K): CA 59.428 59.428 59.621 -0.193 RESID 158 (K): CB 33.271 33.271 32.189 1.082 RESID 158 (K): H 7.926 7.926 7.839 0.087 RESID 159 (Q): N 118.097 118.097 119.194 -1.097 RESID 159 (Q): HA 3.901 3.901 4.039 -0.138 RESID 159 (Q): C 180.679 180.679 178.161 2.518 RESID 159 (Q): CA 58.460 58.460 59.288 -0.828 RESID 159 (Q): CB 27.458 27.458 28.533 -1.075 RESID 159 (Q): H 8.385 8.385 8.460 -0.075 RESID 160 (C): N 116.111 116.111 117.625 -1.514 RESID 160 (C): HA 4.675 4.675 4.360 0.315 RESID 160 (C): C 175.806 175.806 176.758 -0.952 RESID 160 (C): CA 55.069 55.069 61.071 -6.002 RESID 160 (C): CB 33.271 33.271 26.528 6.743 RESID 160 (C): H 8.235 8.235 7.644 0.591 RESID 161 (K): N 117.831 117.831 118.361 -0.530 RESID 161 (K): HA 4.265 4.265 4.144 0.121 RESID 161 (K): C 176.998 176.998 178.944 -1.946 RESID 161 (K): CA 58.944 58.944 58.970 -0.026 RESID 161 (K): CB 32.302 32.302 32.468 -0.166 RESID 161 (K): H 7.562 7.562 8.048 -0.486 RESID 162 (T): N 107.472 107.472 112.348 -4.876 RESID 162 (T): HA 4.183 4.183 4.154 0.029 RESID 162 (T): C 175.313 175.313 174.798 0.515 RESID 162 (T): CA 62.819 62.819 64.181 -1.362 RESID 162 (T): CB 70.085 70.085 69.112 0.973 RESID 162 (T): H 7.294 7.294 8.091 -0.797 RESID 163 (K): N 123.118 123.118 121.233 1.885 RESID 163 (K): HA 4.404 4.404 4.375 0.029 RESID 163 (K): C 175.041 175.041 175.327 -0.286 RESID 163 (K): CA 55.553 55.553 56.148 -0.595 RESID 163 (K): CB 33.271 33.271 33.644 -0.373 RESID 163 (K): H 7.514 7.514 7.587 -0.073 RESID 164 (K): N 118.897 118.897 119.177 -0.280 RESID 164 (K): HA 4.980 4.980 4.683 0.297 RESID 164 (K): C 177.296 177.296 175.627 1.669 RESID 164 (K): CA 53.616 53.616 54.587 -0.971 RESID 164 (K): CB 34.724 34.724 34.573 0.151 RESID 164 (K): H 8.163 8.163 8.020 0.143 RESID 165 (S): N 118.127 118.127 115.357 2.770 RESID 165 (S): HA 4.632 4.632 4.413 0.219 RESID 165 (S): C 175.533 175.533 175.931 -0.398 RESID 165 (S): CA 57.007 57.007 58.076 -1.069 RESID 165 (S): CB 65.241 65.241 64.647 0.594 RESID 165 (S): H 9.057 9.057 8.209 0.848 RESID 166 (K): N 116.351 116.351 122.204 -5.853 RESID 166 (K): HA 4.155 4.155 4.102 0.053 RESID 166 (K): C 173.900 173.900 177.487 -3.587 RESID 166 (K): CA 58.460 58.460 58.436 0.024 RESID 166 (K): CB 31.818 31.818 32.399 -0.581 RESID 166 (K): H 7.997 7.997 8.674 -0.677 RESID 167 (G): C 173.041 173.041 173.499 -0.458 RESID 167 (G): CA 45.381 45.381 44.147 1.234 RESID 168 (N): N 117.305 117.305 116.039 1.266 RESID 168 (N): HA 4.427 4.427 4.227 0.200 RESID 168 (N): C 173.967 173.967 174.750 -0.783 RESID 168 (N): CA 54.100 54.100 53.943 0.157 RESID 168 (N): CB 37.631 37.631 36.860 0.771 RESID 168 (N): H 8.411 8.411 8.132 0.279 RESID 169 (K): N 118.275 118.275 117.891 0.384 RESID 169 (K): HA 4.544 4.544 4.357 0.187 RESID 169 (K): C 175.844 175.844 174.784 1.060 RESID 169 (K): CA 55.069 55.069 55.393 -0.324 RESID 169 (K): CB 33.756 33.756 34.682 -0.926 RESID 169 (K): H 7.526 7.526 7.505 0.021 RESID 170 (D): N 122.866 122.866 117.921 4.945 RESID 170 (D): HA 4.662 4.662 4.905 -0.243 RESID 170 (D): C 175.922 175.922 174.928 0.994 RESID 170 (D): CA 55.069 55.069 53.140 1.929 RESID 170 (D): CB 41.506 41.506 43.524 -2.018 RESID 170 (D): H 8.422 8.422 8.404 0.018 RESID 171 (M): N 120.149 120.149 119.229 0.920 RESID 171 (M): HA 4.617 4.617 5.102 -0.485 RESID 171 (M): C 174.393 174.393 174.971 -0.578 RESID 171 (M): CA 56.038 56.038 54.756 1.282 RESID 171 (M): CB 34.240 34.240 36.758 -2.518 RESID 171 (M): H 8.094 8.094 8.649 -0.555 RESID 172 (I): N 114.025 114.025 118.157 -4.132 RESID 172 (I): HA 4.588 4.588 4.518 0.070 RESID 172 (I): C 175.702 175.702 174.385 1.317 RESID 172 (I): CA 58.944 58.944 60.134 -1.190 RESID 172 (I): CB 41.990 41.990 39.246 2.744 RESID 172 (I): H 8.607 8.607 8.964 -0.357 RESID 173 (V): N 123.258 123.258 120.417 2.841 RESID 173 (V): HA 4.595 4.595 4.687 -0.092 RESID 173 (V): C 175.780 175.780 175.983 -0.203 RESID 173 (V): CA 62.335 62.335 61.504 0.831 RESID 173 (V): CB 32.302 32.302 32.756 -0.454 RESID 173 (V): H 8.470 8.470 8.141 0.329 RESID 174 (R): N 130.996 130.996 129.707 1.289 RESID 174 (R): HA 4.480 4.480 4.216 0.264 RESID 174 (R): C 175.870 175.870 176.093 -0.223 RESID 174 (R): CA 56.522 56.522 57.846 -1.325 RESID 174 (R): CB 31.818 31.818 30.914 0.904 RESID 174 (R): H 9.371 9.371 8.822 0.549 RESID 175 (S): N 110.900 110.900 113.468 -2.568 RESID 175 (S): HA 4.699 4.699 4.865 -0.166 RESID 175 (S): C 171.725 171.725 172.708 -0.983 RESID 175 (S): CA 57.491 57.491 57.474 0.017 RESID 175 (S): CB 64.757 64.757 66.176 -1.419 RESID 175 (S): H 7.742 7.742 7.878 -0.136 RESID 176 (F): N 117.024 117.024 121.120 -4.096 RESID 176 (F): HA 5.540 5.540 5.130 0.410 RESID 176 (F): C 172.941 172.941 173.447 -0.506 RESID 176 (F): CA 57.491 57.491 58.221 -0.730 RESID 176 (F): CB 41.990 41.990 42.292 -0.302 RESID 176 (F): H 8.234 8.234 8.489 -0.255 RESID 177 (A): N 124.428 124.428 127.283 -2.855 RESID 177 (A): HA 4.546 4.546 4.126 0.420 RESID 177 (A): C 176.337 176.337 174.124 2.213 RESID 177 (A): CA 51.678 51.678 51.165 0.513 RESID 177 (A): CB 22.130 22.130 21.924 0.206 RESID 177 (A): H 9.206 9.206 8.338 0.868 RESID 178 (V): N 114.195 114.195 118.319 -4.124 RESID 178 (V): HA 4.452 4.452 3.439 1.013 RESID 178 (V): C 175.844 175.844 174.507 1.337 RESID 178 (V): CA 61.366 61.366 62.675 -1.309 RESID 178 (V): CB 33.271 33.271 31.628 1.643 RESID 178 (V): H 7.958 7.958 7.951 0.007 RESID 179 (L): N 119.734 119.734 123.170 -3.436 RESID 179 (L): HA 4.532 4.532 4.525 0.007 RESID 179 (L): C 175.598 175.598 177.691 -2.093 RESID 179 (L): CA 53.131 53.131 53.946 -0.815 RESID 179 (L): CB 41.506 41.506 42.715 -1.209 RESID 179 (L): H 7.404 7.404 8.450 -1.046 RESID 180 (E): N 116.935 116.935 119.311 -2.376 RESID 180 (E): HA 4.277 4.277 4.595 -0.318 RESID 180 (E): C 173.913 173.913 174.745 -0.832 RESID 180 (E): CA 56.522 56.522 54.215 2.307 RESID 180 (E): CB 28.427 28.427 29.906 -1.479 RESID 180 (E): H 7.962 7.962 8.311 -0.349 RESID 181 (P): HA 4.970 4.970 4.497 0.473 RESID 181 (P): C 177.452 177.452 175.493 1.959 RESID 181 (P): CA 62.819 62.819 62.789 0.030 RESID 181 (P): CB 32.302 32.302 32.665 -0.363 RESID 182 (C): N 117.875 117.875 120.439 -2.564 RESID 182 (C): HA 4.819 4.819 4.774 0.045 RESID 182 (C): C 172.799 172.799 174.940 -2.141 RESID 182 (C): CA 54.585 54.585 56.636 -2.051 RESID 182 (C): CB 46.350 46.350 30.221 16.129 RESID 182 (C): H 8.637 8.637 8.105 0.532 RESID 183 (A): N 124.162 124.162 122.827 1.335 RESID 183 (A): HA 4.247 4.247 4.075 0.172 RESID 183 (A): C 176.078 176.078 178.273 -2.195 RESID 183 (A): CA 51.194 51.194 52.868 -1.674 RESID 183 (A): CB 20.192 20.192 19.071 1.121 RESID 183 (A): H 8.168 8.168 8.670 -0.502 RESID 184 (L): N 120.704 120.704 119.389 1.315 RESID 184 (L): HA 4.139 4.139 3.909 0.230 RESID 184 (L): C 176.933 176.933 177.325 -0.392 RESID 184 (L): CA 57.491 57.491 57.641 -0.150 RESID 184 (L): CB 41.021 41.021 42.009 -0.988 RESID 184 (L): H 8.320 8.320 8.456 -0.136 RESID 185 (D): N 119.978 119.978 118.879 1.099 RESID 185 (D): HA 4.398 4.398 4.668 -0.270 RESID 185 (D): C 174.378 174.378 174.502 -0.124 RESID 185 (D): CA 55.553 55.553 53.819 1.734 RESID 185 (D): CB 40.053 40.053 40.745 -0.692 RESID 185 (D): H 8.586 8.586 8.300 0.286 RESID 186 (M): N 115.143 115.143 117.862 -2.719 RESID 186 (M): HA 4.820 4.820 4.862 -0.042 RESID 186 (M): C 175.365 175.365 173.503 1.862 RESID 186 (M): CA 55.069 55.069 55.044 0.025 RESID 186 (M): CB 38.599 38.599 38.123 0.476 RESID 186 (M): H 7.085 7.085 7.817 -0.732 RESID 187 (F): N 119.534 119.534 117.784 1.750 RESID 187 (F): HA 5.538 5.538 5.415 0.123 RESID 187 (F): C 177.828 177.828 177.135 0.693 RESID 187 (F): CA 57.975 57.975 57.331 0.644 RESID 187 (F): CB 43.928 43.928 42.724 1.204 RESID 187 (F): H 9.664 9.664 9.369 0.295 RESID 188 (T): N 113.981 113.981 117.028 -3.047 RESID 188 (T): HA 4.955 4.955 4.585 0.370 RESID 188 (T): C 173.317 173.317 174.842 -1.525 RESID 188 (T): CA 63.304 63.304 64.253 -0.949 RESID 188 (T): CB 70.085 70.085 69.506 0.579 RESID 188 (T): H 8.923 8.923 8.638 0.285 RESID 189 (G): N 105.991 105.991 107.126 -1.135 RESID 189 (G): C 170.234 170.234 170.910 -0.676 RESID 189 (G): CA 44.897 44.897 45.091 -0.194 RESID 189 (G): H 6.724 6.724 7.444 -0.720 RESID 190 (V): N 116.180 116.180 118.501 -2.321 RESID 190 (V): HA 4.874 4.874 4.319 0.555 RESID 190 (V): C 182.818 182.818 173.040 9.778 RESID 190 (V): CA 58.944 58.944 59.500 -0.556 RESID 190 (V): CB 35.209 35.209 35.767 -0.559 RESID 190 (V): H 8.336 8.336 8.673 -0.337 RESID 191 (E): N 125.398 125.398 125.882 -0.484 RESID 191 (E): HA 5.134 5.134 4.824 0.310 RESID 191 (E): C 174.923 174.923 174.913 0.010 RESID 191 (E): CA 53.616 53.616 54.866 -1.250 RESID 191 (E): CB 32.787 32.787 32.215 0.572 RESID 191 (E): H 9.137 9.137 8.423 0.714 RESID 192 (F): N 116.876 116.876 117.159 -0.283 RESID 192 (F): HA 5.462 5.462 5.116 0.346 RESID 192 (F): C 172.188 172.188 173.179 -0.991 RESID 192 (F): CA 56.038 56.038 56.454 -0.416 RESID 192 (F): CB 41.506 41.506 41.705 -0.198 RESID 192 (F): H 8.258 8.258 8.454 -0.196 RESID 193 (V): N 118.786 118.786 119.709 -0.923 RESID 193 (V): HA 4.759 4.759 4.459 0.300 RESID 193 (V): C 175.819 175.819 175.400 0.419 RESID 193 (V): CA 61.366 61.366 60.962 0.404 RESID 193 (V): CB 34.240 34.240 34.032 0.208 RESID 193 (V): H 8.480 8.480 8.228 0.252 RESID 194 (C): N 125.243 125.243 123.518 1.725 RESID 194 (C): HA 5.879 5.879 5.324 0.555 RESID 194 (C): C 174.790 174.790 174.440 0.350 RESID 194 (C): CA 51.194 51.194 58.185 -6.991 RESID 194 (C): CB 38.599 38.599 30.465 8.134 RESID 194 (C): H 9.176 9.176 9.134 0.042 RESID 195 (C): N 121.659 121.659 120.543 1.116 RESID 195 (C): HA 5.375 5.375 4.873 0.502 RESID 195 (C): C 171.582 171.582 172.620 -1.038 RESID 195 (C): CA 53.131 53.131 58.005 -4.874 RESID 195 (C): CB 45.381 45.381 30.877 14.504 RESID 195 (C): H 9.619 9.619 8.865 0.754 RESID 196 (P): HA 4.734 4.734 4.658 0.076 RESID 196 (P): C 175.373 175.373 176.281 -0.908 RESID 196 (P): CA 63.304 63.304 63.078 0.226 RESID 196 (P): CB 32.302 32.302 31.653 0.649 N HA C CA CB H RESID 135 (C): -4.194 0.725 -1.650 -1.465 18.729 0.040 RESID 136 (Q): -0.674 0.026 -0.162 0.115 -0.267 0.626 RESID 137 (F): 2.370 0.519 0.893 -0.641 0.056 0.301 RESID 138 (S): -1.627 0.233 -0.682 0.292 0.821 0.077 RESID 139 (H): ----- 0.132 0.414 1.047 -0.633 0.425 RESID 140 (V): 0.993 -0.062 -0.471 0.231 0.749 -0.282 RESID 141 (N): -1.210 -0.085 0.808 0.409 -0.309 -0.049 RESID 142 (S): 1.137 -0.120 0.807 1.167 -0.870 0.343 RESID 143 (R): 2.018 -0.160 -0.602 0.258 -1.001 0.201 RESID 144 (D): -1.694 0.028 -0.908 -0.012 -0.220 -0.003 RESID 145 (Q): -0.622 0.220 -0.230 -1.672 2.796 -0.325 RESID 146 (C): -4.672 -0.405 0.604 -1.552 14.276 -0.591 RESID 147 (N): -3.507 0.188 0.736 0.570 1.977 0.655 RESID 148 (D): 2.891 0.157 -2.938 -0.293 0.024 0.697 RESID 149 (Y): -4.991 -0.040 -0.545 -0.771 0.517 -0.093 RESID 150 (Q): -0.951 -0.203 -0.755 -0.662 -1.158 -0.316 RESID 151 (H): 0.071 -0.101 0.916 1.240 -0.824 -0.702 RESID 152 (W): -0.800 0.264 -1.010 -1.455 0.263 -1.203 RESID 153 (K): 2.977 0.120 0.676 0.065 -0.003 0.333 RESID 154 (D): 1.371 -0.149 0.902 -0.312 -0.999 0.408 RESID 155 (E): 2.414 -0.068 -0.756 -0.529 -0.386 0.121 RESID 156 (A): 1.370 -0.501 -0.895 0.554 -0.338 -0.529 RESID 157 (G): -4.565 ----- 0.288 0.473 ----- -0.149 RESID 158 (K): 0.145 -0.097 0.935 -0.193 1.082 0.087 RESID 159 (Q): -1.097 -0.138 2.518 -0.828 -1.075 -0.075 RESID 160 (C): -1.514 0.315 -0.952 -6.002 6.743 0.591 RESID 161 (K): -0.530 0.121 -1.946 -0.026 -0.166 -0.486 RESID 162 (T): -4.876 0.029 0.515 -1.362 0.973 -0.797 RESID 163 (K): 1.885 0.029 -0.286 -0.595 -0.373 -0.073 RESID 164 (K): -0.280 0.297 1.669 -0.971 0.151 0.143 RESID 165 (S): 2.770 0.219 -0.398 -1.069 0.594 0.848 RESID 166 (K): -5.853 0.053 -3.587 0.024 -0.581 -0.677 RESID 167 (G): ----- ----- -0.458 1.234 ----- ----- RESID 168 (N): 1.266 0.200 -0.783 0.157 0.771 0.279 RESID 169 (K): 0.384 0.187 1.060 -0.324 -0.926 0.021 RESID 170 (D): 4.945 -0.243 0.994 1.929 -2.018 0.018 RESID 171 (M): 0.920 -0.485 -0.578 1.282 -2.518 -0.555 RESID 172 (I): -4.132 0.070 1.317 -1.190 2.744 -0.357 RESID 173 (V): 2.841 -0.092 -0.203 0.831 -0.454 0.329 RESID 174 (R): 1.289 0.264 -0.223 -1.325 0.904 0.549 RESID 175 (S): -2.568 -0.166 -0.983 0.017 -1.419 -0.136 RESID 176 (F): -4.096 0.410 -0.506 -0.730 -0.302 -0.255 RESID 177 (A): -2.855 0.420 2.213 0.513 0.206 0.868 RESID 178 (V): -4.124 1.013 1.337 -1.309 1.643 0.007 RESID 179 (L): -3.436 0.007 -2.093 -0.815 -1.209 -1.046 RESID 180 (E): -2.376 -0.318 -0.832 2.307 -1.479 -0.349 RESID 181 (P): ----- 0.473 1.959 0.030 -0.363 ----- RESID 182 (C): -2.564 0.045 -2.141 -2.051 16.129 0.532 RESID 183 (A): 1.335 0.172 -2.195 -1.674 1.121 -0.502 RESID 184 (L): 1.315 0.230 -0.392 -0.150 -0.988 -0.136 RESID 185 (D): 1.099 -0.270 -0.124 1.734 -0.692 0.286 RESID 186 (M): -2.719 -0.042 1.862 0.025 0.476 -0.732 RESID 187 (F): 1.750 0.123 0.693 0.644 1.204 0.295 RESID 188 (T): -3.047 0.370 -1.525 -0.949 0.579 0.285 RESID 189 (G): -1.135 ----- -0.676 -0.194 ----- -0.720 RESID 190 (V): -2.321 0.555 9.778 -0.556 -0.559 -0.337 RESID 191 (E): -0.484 0.310 0.010 -1.250 0.572 0.714 RESID 192 (F): -0.283 0.346 -0.991 -0.416 -0.198 -0.196 RESID 193 (V): -0.923 0.300 0.419 0.404 0.208 0.252 RESID 194 (C): 1.725 0.555 0.350 -6.991 8.134 0.042 RESID 195 (C): 1.116 0.502 -1.038 -4.874 14.504 0.754 RESID 196 (P): ----- 0.076 -0.908 0.226 0.649 ----- DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 58 Average Difference: 0.661 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 66 Average Difference: -0.063 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.737 ppm Count: 62 Average Difference: 0.012 +/- 1.751 ppm DATA CS_STAT_INFO CA RMS: 1.610 ppm Count: 63 Average Difference: 0.438 +/- 1.562 ppm DATA CS_STAT_INFO CB RMS: 4.464 ppm Count: 60 Average Difference: -1.302 +/- 4.306 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 60 Average Difference: 0.012 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.408 0.052 RESID 134 (A): CA 52.163 52.163 51.762 0.401 RESID 134 (A): CB 19.708 19.708 19.702 0.006 RESID 134 (A): H 7.972 7.972 7.910 0.062 RESID 135 (C): N 117.054 117.054 119.324 -2.270 RESID 135 (C): HA 5.102 5.102 4.450 0.652 RESID 135 (C): C 173.377 173.377 175.169 -1.792 RESID 135 (C): CA 57.975 57.975 58.783 -0.808 RESID 135 (C): CB 46.350 46.350 26.988 19.362 RESID 135 (C): H 8.498 8.498 8.478 0.020 RESID 136 (Q): N 119.289 119.289 119.957 -0.668 RESID 136 (Q): HA 4.706 4.706 4.719 -0.013 RESID 136 (Q): C 174.263 174.263 174.207 0.056 RESID 136 (Q): CA 54.585 54.585 54.258 0.327 RESID 136 (Q): CB 32.302 32.302 32.639 -0.337 RESID 136 (Q): H 9.304 9.304 8.521 0.783 RESID 137 (F): N 126.361 126.361 121.834 4.527 RESID 137 (F): HA 5.178 5.178 4.752 0.426 RESID 137 (F): C 175.508 175.508 174.501 1.007 RESID 137 (F): CA 56.522 56.522 57.026 -0.504 RESID 137 (F): CB 40.537 40.537 41.061 -0.524 RESID 137 (F): H 8.930 8.930 8.544 0.386 RESID 138 (S): N 119.986 119.986 120.633 -0.647 RESID 138 (S): HA 4.331 4.331 4.145 0.186 RESID 138 (S): C 170.416 170.416 171.110 -0.694 RESID 138 (S): CA 57.007 57.007 55.792 1.215 RESID 138 (S): CB 65.241 65.241 64.673 0.568 RESID 138 (S): H 8.157 8.157 8.071 0.086 RESID 139 (H): HA 4.902 4.902 4.723 0.179 RESID 139 (H): C 173.392 173.392 172.890 0.502 RESID 139 (H): CA 55.069 55.069 53.895 1.175 RESID 139 (H): CB 31.818 31.818 32.539 -0.721 RESID 139 (H): H 8.013 8.013 7.558 0.455 RESID 140 (V): N 122.103 122.103 121.464 0.639 RESID 140 (V): HA 4.279 4.279 4.362 -0.083 RESID 140 (V): C 173.600 173.600 174.177 -0.577 RESID 140 (V): CA 61.850 61.850 61.349 0.500 RESID 140 (V): CB 34.724 34.724 33.599 1.125 RESID 140 (V): H 8.899 8.899 9.156 -0.257 RESID 141 (N): N 122.599 122.599 123.443 -0.844 RESID 141 (N): HA 5.121 5.121 5.178 -0.057 RESID 141 (N): C 174.540 174.540 173.584 0.956 RESID 141 (N): CA 52.647 52.647 52.435 0.212 RESID 141 (N): CB 41.021 41.021 41.434 -0.413 RESID 141 (N): H 8.622 8.622 8.634 -0.012 RESID 142 (S): N 118.090 118.090 115.587 2.503 RESID 142 (S): HA 4.706 4.706 4.903 -0.197 RESID 142 (S): C 174.769 174.769 174.385 0.384 RESID 142 (S): CA 57.491 57.491 56.511 0.980 RESID 142 (S): CB 64.757 64.757 66.098 -1.341 RESID 142 (S): H 8.733 8.733 8.203 0.530 RESID 143 (R): N 122.211 122.211 119.814 2.397 RESID 143 (R): HA 4.265 4.265 4.320 -0.055 RESID 143 (R): C 176.454 176.454 177.249 -0.795 RESID 143 (R): CA 57.975 57.975 58.178 -0.204 RESID 143 (R): CB 29.396 29.396 30.118 -0.722 RESID 143 (R): H 8.818 8.818 8.676 0.142 RESID 144 (D): N 116.920 116.920 118.482 -1.562 RESID 144 (D): HA 4.655 4.655 4.597 0.058 RESID 144 (D): C 175.611 175.611 176.259 -0.648 RESID 144 (D): CA 54.585 54.585 54.730 -0.145 RESID 144 (D): CB 41.021 41.021 41.101 -0.080 RESID 144 (D): H 8.449 8.449 8.471 -0.022 RESID 145 (Q): N 119.023 119.023 119.772 -0.749 RESID 145 (Q): HA 4.523 4.523 4.317 0.206 RESID 145 (Q): C 174.263 174.263 174.376 -0.113 RESID 145 (Q): CA 55.069 55.069 56.561 -1.492 RESID 145 (Q): CB 30.365 30.365 27.630 2.735 RESID 145 (Q): H 7.968 7.968 8.290 -0.322 RESID 146 (C): N 120.652 120.652 125.304 -4.652 RESID 146 (C): HA 4.907 4.907 5.310 -0.403 RESID 146 (C): C 174.263 174.263 173.665 0.598 RESID 146 (C): CA 56.038 56.038 57.594 -1.556 RESID 146 (C): CB 41.021 41.021 26.715 14.306 RESID 146 (C): H 8.221 8.221 8.820 -0.599 RESID 147 (N): N 123.095 123.095 126.587 -3.492 RESID 147 (N): HA 5.168 5.168 4.981 0.187 RESID 147 (N): C 174.574 174.574 173.854 0.720 RESID 147 (N): CA 52.647 52.647 52.071 0.576 RESID 147 (N): CB 43.928 43.928 41.941 1.986 RESID 147 (N): H 9.126 9.126 8.460 0.666 RESID 148 (D): N 121.585 121.585 118.629 2.956 RESID 148 (D): HA 5.141 5.141 4.992 0.149 RESID 148 (D): C 174.302 174.302 177.140 -2.838 RESID 148 (D): CA 53.616 53.616 53.978 -0.362 RESID 148 (D): CB 41.990 41.990 41.886 0.104 RESID 148 (D): H 9.053 9.053 8.345 0.708 RESID 149 (Y): N 118.208 118.208 123.150 -4.942 RESID 149 (Y): HA 4.257 4.257 4.284 -0.027 RESID 149 (Y): C 176.830 176.830 177.363 -0.533 RESID 149 (Y): CA 63.304 63.304 64.278 -0.975 RESID 149 (Y): CB 39.568 39.568 39.014 0.554 RESID 149 (Y): H 9.149 9.149 8.813 0.336 RESID 150 (Q): N 117.068 117.068 118.015 -0.947 RESID 150 (Q): HA 3.743 3.743 3.949 -0.206 RESID 150 (Q): C 177.504 177.504 178.218 -0.714 RESID 150 (Q): CA 58.944 58.944 59.591 -0.647 RESID 150 (Q): CB 27.458 27.458 28.583 -1.125 RESID 150 (Q): H 8.493 8.493 8.769 -0.276 RESID 151 (H): N 118.964 118.964 118.887 0.077 RESID 151 (H): HA 3.968 3.968 4.068 -0.100 RESID 151 (H): C 178.398 178.398 177.479 0.919 RESID 151 (H): CA 59.913 59.913 58.675 1.238 RESID 151 (H): CB 28.912 28.912 29.733 -0.821 RESID 151 (H): H 8.382 8.382 9.088 -0.706 RESID 152 (W): N 119.208 119.208 119.996 -0.788 RESID 152 (W): HA 4.593 4.593 4.329 0.264 RESID 152 (W): C 177.283 177.283 178.297 -1.014 RESID 152 (W): CA 58.460 58.460 59.913 -1.453 RESID 152 (W): CB 29.880 29.880 29.614 0.266 RESID 152 (W): H 7.639 7.639 8.829 -1.190 RESID 153 (K): N 122.259 122.259 119.290 2.969 RESID 153 (K): HA 2.568 2.568 2.460 0.108 RESID 153 (K): C 179.409 179.409 178.738 0.671 RESID 153 (K): CA 59.428 59.428 59.376 0.052 RESID 153 (K): CB 31.818 31.818 31.817 0.001 RESID 153 (K): H 8.469 8.469 8.125 0.344 RESID 154 (D): N 120.289 120.289 118.912 1.377 RESID 154 (D): HA 4.184 4.184 4.338 -0.154 RESID 154 (D): C 179.046 179.046 178.160 0.886 RESID 154 (D): CA 57.007 57.007 57.235 -0.228 RESID 154 (D): CB 39.568 39.568 40.539 -0.971 RESID 154 (D): H 8.097 8.097 7.682 0.415 RESID 155 (E): N 123.229 123.229 120.822 2.407 RESID 155 (E): HA 3.825 3.825 3.894 -0.069 RESID 155 (E): C 177.841 177.841 178.603 -0.762 RESID 155 (E): CA 58.944 58.944 59.466 -0.522 RESID 155 (E): CB 29.396 29.396 29.780 -0.384 RESID 155 (E): H 8.264 8.264 8.155 0.109 RESID 156 (A): N 121.555 121.555 120.250 1.305 RESID 156 (A): HA 2.681 2.681 3.174 -0.493 RESID 156 (A): C 178.190 178.190 179.065 -0.875 RESID 156 (A): CA 55.069 55.069 54.552 0.517 RESID 156 (A): CB 17.286 17.286 17.619 -0.333 RESID 156 (A): H 8.086 8.086 8.633 -0.547 RESID 157 (G): N 101.908 101.908 106.451 -4.543 RESID 157 (G): C 176.493 176.493 176.226 0.267 RESID 157 (G): CA 47.319 47.319 46.858 0.461 RESID 157 (G): H 7.258 7.258 7.404 -0.146 RESID 158 (K): N 122.644 122.644 122.470 0.174 RESID 158 (K): HA 3.822 3.822 3.916 -0.094 RESID 158 (K): C 179.681 179.681 178.752 0.929 RESID 158 (K): CA 59.428 59.428 59.603 -0.175 RESID 158 (K): CB 33.271 33.271 32.188 1.083 RESID 158 (K): H 7.926 7.926 7.839 0.087 RESID 159 (Q): N 118.097 118.097 119.229 -1.132 RESID 159 (Q): HA 3.901 3.901 4.047 -0.146 RESID 159 (Q): C 180.679 180.679 178.146 2.533 RESID 159 (Q): CA 58.460 58.460 59.259 -0.799 RESID 159 (Q): CB 27.458 27.458 28.533 -1.075 RESID 159 (Q): H 8.385 8.385 8.490 -0.105 RESID 160 (C): N 116.111 116.111 117.631 -1.520 RESID 160 (C): HA 4.675 4.675 4.360 0.315 RESID 160 (C): C 175.806 175.806 176.752 -0.946 RESID 160 (C): CA 55.069 55.069 61.045 -5.976 RESID 160 (C): CB 33.271 33.271 26.516 6.755 RESID 160 (C): H 8.235 8.235 7.658 0.577 RESID 161 (K): N 117.831 117.831 118.366 -0.535 RESID 161 (K): HA 4.265 4.265 4.146 0.119 RESID 161 (K): C 176.998 176.998 178.898 -1.900 RESID 161 (K): CA 58.944 58.944 58.965 -0.021 RESID 161 (K): CB 32.302 32.302 32.477 -0.175 RESID 161 (K): H 7.562 7.562 8.024 -0.462 RESID 162 (T): N 107.472 107.472 112.420 -4.948 RESID 162 (T): HA 4.183 4.183 4.150 0.033 RESID 162 (T): C 175.313 175.313 174.864 0.449 RESID 162 (T): CA 62.819 62.819 64.306 -1.487 RESID 162 (T): CB 70.085 70.085 69.143 0.942 RESID 162 (T): H 7.294 7.294 8.047 -0.753 RESID 163 (K): N 123.118 123.118 121.027 2.091 RESID 163 (K): HA 4.404 4.404 4.387 0.017 RESID 163 (K): C 175.041 175.041 175.358 -0.317 RESID 163 (K): CA 55.553 55.553 55.812 -0.258 RESID 163 (K): CB 33.271 33.271 33.583 -0.312 RESID 163 (K): H 7.514 7.514 7.566 -0.052 RESID 164 (K): N 118.897 118.897 118.175 0.722 RESID 164 (K): HA 4.980 4.980 4.893 0.087 RESID 164 (K): C 177.296 177.296 175.517 1.779 RESID 164 (K): CA 53.616 53.616 54.231 -0.615 RESID 164 (K): CB 34.724 34.724 35.141 -0.417 RESID 164 (K): H 8.163 8.163 7.987 0.176 RESID 165 (S): N 118.127 118.127 115.933 2.194 RESID 165 (S): HA 4.632 4.632 4.332 0.300 RESID 165 (S): C 175.533 175.533 176.134 -0.601 RESID 165 (S): CA 57.007 57.007 57.896 -0.889 RESID 165 (S): CB 65.241 65.241 64.702 0.539 RESID 165 (S): H 9.057 9.057 8.272 0.785 RESID 166 (K): N 116.351 116.351 123.618 -7.267 RESID 166 (K): HA 4.155 4.155 4.096 0.059 RESID 166 (K): C 173.900 173.900 177.697 -3.797 RESID 166 (K): CA 58.460 58.460 58.284 0.176 RESID 166 (K): CB 31.818 31.818 32.336 -0.518 RESID 166 (K): H 7.997 7.997 8.825 -0.828 RESID 167 (G): C 173.041 173.041 173.932 -0.891 RESID 167 (G): CA 45.381 45.381 44.369 1.012 RESID 168 (N): N 117.305 117.305 116.161 1.144 RESID 168 (N): HA 4.427 4.427 4.282 0.145 RESID 168 (N): C 173.967 173.967 174.251 -0.284 RESID 168 (N): CA 54.100 54.100 54.361 -0.261 RESID 168 (N): CB 37.631 37.631 37.075 0.556 RESID 168 (N): H 8.411 8.411 8.083 0.328 RESID 169 (K): N 118.275 118.275 118.400 -0.125 RESID 169 (K): HA 4.544 4.544 4.468 0.076 RESID 169 (K): C 175.844 175.844 175.127 0.717 RESID 169 (K): CA 55.069 55.069 55.068 0.001 RESID 169 (K): CB 33.756 33.756 35.090 -1.333 RESID 169 (K): H 7.526 7.526 7.471 0.055 RESID 170 (D): N 122.866 122.866 119.243 3.623 RESID 170 (D): HA 4.662 4.662 4.875 -0.213 RESID 170 (D): C 175.922 175.922 175.045 0.877 RESID 170 (D): CA 55.069 55.069 53.302 1.767 RESID 170 (D): CB 41.506 41.506 42.766 -1.260 RESID 170 (D): H 8.422 8.422 8.466 -0.044 RESID 171 (M): N 120.149 120.149 119.031 1.118 RESID 171 (M): HA 4.617 4.617 5.062 -0.445 RESID 171 (M): C 174.393 174.393 175.043 -0.650 RESID 171 (M): CA 56.038 56.038 54.707 1.331 RESID 171 (M): CB 34.240 34.240 36.731 -2.491 RESID 171 (M): H 8.094 8.094 8.606 -0.512 RESID 172 (I): N 114.025 114.025 117.767 -3.742 RESID 172 (I): HA 4.588 4.588 4.460 0.128 RESID 172 (I): C 175.702 175.702 174.317 1.385 RESID 172 (I): CA 58.944 58.944 59.938 -0.994 RESID 172 (I): CB 41.990 41.990 39.490 2.500 RESID 172 (I): H 8.607 8.607 8.920 -0.313 RESID 173 (V): N 123.258 123.258 120.499 2.759 RESID 173 (V): HA 4.595 4.595 4.610 -0.015 RESID 173 (V): C 175.780 175.780 176.044 -0.264 RESID 173 (V): CA 62.335 62.335 62.046 0.289 RESID 173 (V): CB 32.302 32.302 32.452 -0.150 RESID 173 (V): H 8.470 8.470 8.201 0.269 RESID 174 (R): N 130.996 130.996 129.915 1.081 RESID 174 (R): HA 4.480 4.480 4.310 0.170 RESID 174 (R): C 175.870 175.870 176.022 -0.152 RESID 174 (R): CA 56.522 56.522 57.462 -0.940 RESID 174 (R): CB 31.818 31.818 31.000 0.818 RESID 174 (R): H 9.371 9.371 8.693 0.678 RESID 175 (S): N 110.900 110.900 112.712 -1.812 RESID 175 (S): HA 4.699 4.699 4.824 -0.125 RESID 175 (S): C 171.725 171.725 172.887 -1.162 RESID 175 (S): CA 57.491 57.491 57.120 0.371 RESID 175 (S): CB 64.757 64.757 65.110 -0.353 RESID 175 (S): H 7.742 7.742 7.825 -0.083 RESID 176 (F): N 117.024 117.024 122.080 -5.056 RESID 176 (F): HA 5.540 5.540 5.082 0.458 RESID 176 (F): C 172.941 172.941 173.231 -0.290 RESID 176 (F): CA 57.491 57.491 58.220 -0.729 RESID 176 (F): CB 41.990 41.990 42.066 -0.075 RESID 176 (F): H 8.234 8.234 8.541 -0.307 RESID 177 (A): N 124.428 124.428 127.674 -3.246 RESID 177 (A): HA 4.546 4.546 4.118 0.428 RESID 177 (A): C 176.337 176.337 173.993 2.344 RESID 177 (A): CA 51.678 51.678 51.336 0.342 RESID 177 (A): CB 22.130 22.130 21.886 0.244 RESID 177 (A): H 9.206 9.206 8.255 0.951 RESID 178 (V): N 114.195 114.195 118.505 -4.310 RESID 178 (V): HA 4.452 4.452 3.524 0.928 RESID 178 (V): C 175.844 175.844 174.431 1.413 RESID 178 (V): CA 61.366 61.366 62.849 -1.483 RESID 178 (V): CB 33.271 33.271 31.549 1.722 RESID 178 (V): H 7.958 7.958 7.917 0.041 RESID 179 (L): N 119.734 119.734 123.346 -3.612 RESID 179 (L): HA 4.532 4.532 4.496 0.036 RESID 179 (L): C 175.598 175.598 177.717 -2.119 RESID 179 (L): CA 53.131 53.131 54.062 -0.930 RESID 179 (L): CB 41.506 41.506 42.635 -1.129 RESID 179 (L): H 7.404 7.404 8.473 -1.069 RESID 180 (E): N 116.935 116.935 119.325 -2.390 RESID 180 (E): HA 4.277 4.277 4.593 -0.316 RESID 180 (E): C 173.913 173.913 174.746 -0.833 RESID 180 (E): CA 56.522 56.522 54.236 2.286 RESID 180 (E): CB 28.427 28.427 29.910 -1.483 RESID 180 (E): H 7.962 7.962 8.313 -0.351 RESID 181 (P): HA 4.970 4.970 4.427 0.543 RESID 181 (P): C 177.452 177.452 175.641 1.811 RESID 181 (P): CA 62.819 62.819 62.800 0.019 RESID 181 (P): CB 32.302 32.302 32.585 -0.283 RESID 182 (C): N 117.875 117.875 120.755 -2.880 RESID 182 (C): HA 4.819 4.819 4.870 -0.051 RESID 182 (C): C 172.799 172.799 174.767 -1.968 RESID 182 (C): CA 54.585 54.585 56.789 -2.204 RESID 182 (C): CB 46.350 46.350 30.157 16.193 RESID 182 (C): H 8.637 8.637 8.192 0.445 RESID 183 (A): N 124.162 124.162 122.766 1.396 RESID 183 (A): HA 4.247 4.247 4.071 0.176 RESID 183 (A): C 176.078 176.078 178.182 -2.104 RESID 183 (A): CA 51.194 51.194 52.798 -1.604 RESID 183 (A): CB 20.192 20.192 19.144 1.048 RESID 183 (A): H 8.168 8.168 8.655 -0.487 RESID 184 (L): N 120.704 120.704 119.386 1.318 RESID 184 (L): HA 4.139 4.139 3.917 0.222 RESID 184 (L): C 176.933 176.933 177.113 -0.180 RESID 184 (L): CA 57.491 57.491 57.858 -0.367 RESID 184 (L): CB 41.021 41.021 42.006 -0.985 RESID 184 (L): H 8.320 8.320 8.394 -0.074 RESID 185 (D): N 119.978 119.978 119.224 0.754 RESID 185 (D): HA 4.398 4.398 4.705 -0.307 RESID 185 (D): C 174.378 174.378 174.516 -0.138 RESID 185 (D): CA 55.553 55.553 53.640 1.913 RESID 185 (D): CB 40.053 40.053 39.914 0.139 RESID 185 (D): H 8.586 8.586 8.386 0.200 RESID 186 (M): N 115.143 115.143 117.837 -2.694 RESID 186 (M): HA 4.820 4.820 4.826 -0.006 RESID 186 (M): C 175.365 175.365 173.332 2.033 RESID 186 (M): CA 55.069 55.069 55.104 -0.035 RESID 186 (M): CB 38.599 38.599 38.191 0.409 RESID 186 (M): H 7.085 7.085 7.821 -0.736 RESID 187 (F): N 119.534 119.534 118.044 1.490 RESID 187 (F): HA 5.538 5.538 5.406 0.132 RESID 187 (F): C 177.828 177.828 177.215 0.613 RESID 187 (F): CA 57.975 57.975 57.143 0.832 RESID 187 (F): CB 43.928 43.928 42.883 1.045 RESID 187 (F): H 9.664 9.664 9.389 0.275 RESID 188 (T): N 113.981 113.981 118.081 -4.100 RESID 188 (T): HA 4.955 4.955 4.574 0.381 RESID 188 (T): C 173.317 173.317 174.649 -1.332 RESID 188 (T): CA 63.304 63.304 64.224 -0.920 RESID 188 (T): CB 70.085 70.085 69.645 0.440 RESID 188 (T): H 8.923 8.923 8.640 0.283 RESID 189 (G): N 105.991 105.991 107.094 -1.103 RESID 189 (G): C 170.234 170.234 170.847 -0.613 RESID 189 (G): CA 44.897 44.897 45.255 -0.358 RESID 189 (G): H 6.724 6.724 7.418 -0.694 RESID 190 (V): N 116.180 116.180 118.539 -2.359 RESID 190 (V): HA 4.874 4.874 4.326 0.548 RESID 190 (V): C 182.818 182.818 173.045 9.773 RESID 190 (V): CA 58.944 58.944 59.492 -0.548 RESID 190 (V): CB 35.209 35.209 35.769 -0.560 RESID 190 (V): H 8.336 8.336 8.668 -0.332 RESID 191 (E): N 125.398 125.398 125.872 -0.474 RESID 191 (E): HA 5.134 5.134 4.810 0.324 RESID 191 (E): C 174.923 174.923 174.911 0.012 RESID 191 (E): CA 53.616 53.616 54.846 -1.230 RESID 191 (E): CB 32.787 32.787 32.223 0.564 RESID 191 (E): H 9.137 9.137 8.429 0.708 RESID 192 (F): N 116.876 116.876 117.712 -0.836 RESID 192 (F): HA 5.462 5.462 5.374 0.088 RESID 192 (F): C 172.188 172.188 173.434 -1.246 RESID 192 (F): CA 56.038 56.038 56.238 -0.200 RESID 192 (F): CB 41.506 41.506 41.836 -0.330 RESID 192 (F): H 8.258 8.258 8.426 -0.168 RESID 193 (V): N 118.786 118.786 120.645 -1.859 RESID 193 (V): HA 4.759 4.759 4.481 0.278 RESID 193 (V): C 175.819 175.819 175.488 0.331 RESID 193 (V): CA 61.366 61.366 61.263 0.103 RESID 193 (V): CB 34.240 34.240 33.853 0.387 RESID 193 (V): H 8.480 8.480 8.149 0.331 RESID 194 (C): N 125.243 125.243 123.957 1.286 RESID 194 (C): HA 5.879 5.879 5.405 0.474 RESID 194 (C): C 174.790 174.790 174.310 0.480 RESID 194 (C): CA 51.194 51.194 58.095 -6.901 RESID 194 (C): CB 38.599 38.599 30.345 8.255 RESID 194 (C): H 9.176 9.176 9.207 -0.031 RESID 195 (C): N 121.659 121.659 120.605 1.054 RESID 195 (C): HA 5.375 5.375 4.872 0.503 RESID 195 (C): C 171.582 171.582 172.637 -1.055 RESID 195 (C): CA 53.131 53.131 57.989 -4.858 RESID 195 (C): CB 45.381 45.381 30.867 14.514 RESID 195 (C): H 9.619 9.619 8.873 0.746 RESID 196 (P): HA 4.734 4.734 4.678 0.056 RESID 196 (P): C 175.373 175.373 175.943 -0.570 RESID 196 (P): CA 63.304 63.304 63.086 0.218 RESID 196 (P): CB 32.302 32.302 31.679 0.623 N HA C CA CB H RESID 135 (C): -2.270 0.652 -1.792 -0.808 19.362 0.020 RESID 136 (Q): -0.668 -0.013 0.056 0.327 -0.337 0.783 RESID 137 (F): 4.527 0.426 1.007 -0.504 -0.524 0.386 RESID 138 (S): -0.647 0.186 -0.694 1.215 0.568 0.086 RESID 139 (H): ----- 0.179 0.502 1.175 -0.721 0.455 RESID 140 (V): 0.639 -0.083 -0.577 0.500 1.125 -0.257 RESID 141 (N): -0.844 -0.057 0.956 0.212 -0.413 -0.012 RESID 142 (S): 2.503 -0.197 0.384 0.980 -1.341 0.530 RESID 143 (R): 2.397 -0.055 -0.795 -0.204 -0.722 0.142 RESID 144 (D): -1.562 0.058 -0.648 -0.145 -0.080 -0.022 RESID 145 (Q): -0.749 0.206 -0.113 -1.492 2.735 -0.322 RESID 146 (C): -4.652 -0.403 0.598 -1.556 14.306 -0.599 RESID 147 (N): -3.492 0.187 0.720 0.576 1.986 0.666 RESID 148 (D): 2.956 0.149 -2.838 -0.362 0.104 0.708 RESID 149 (Y): -4.942 -0.027 -0.533 -0.975 0.554 0.336 RESID 150 (Q): -0.947 -0.206 -0.714 -0.647 -1.125 -0.276 RESID 151 (H): 0.077 -0.100 0.919 1.238 -0.821 -0.706 RESID 152 (W): -0.788 0.264 -1.014 -1.453 0.266 -1.190 RESID 153 (K): 2.969 0.108 0.671 0.052 0.001 0.344 RESID 154 (D): 1.377 -0.154 0.886 -0.228 -0.971 0.415 RESID 155 (E): 2.407 -0.069 -0.762 -0.522 -0.384 0.109 RESID 156 (A): 1.305 -0.493 -0.875 0.517 -0.333 -0.547 RESID 157 (G): -4.543 ----- 0.267 0.461 ----- -0.146 RESID 158 (K): 0.174 -0.094 0.929 -0.175 1.083 0.087 RESID 159 (Q): -1.132 -0.146 2.533 -0.799 -1.075 -0.105 RESID 160 (C): -1.520 0.315 -0.946 -5.976 6.755 0.577 RESID 161 (K): -0.535 0.119 -1.900 -0.021 -0.175 -0.462 RESID 162 (T): -4.948 0.033 0.449 -1.487 0.942 -0.753 RESID 163 (K): 2.091 0.017 -0.317 -0.258 -0.312 -0.052 RESID 164 (K): 0.722 0.087 1.779 -0.615 -0.417 0.176 RESID 165 (S): 2.194 0.300 -0.601 -0.889 0.539 0.785 RESID 166 (K): -7.267 0.059 -3.797 0.176 -0.518 -0.828 RESID 167 (G): ----- ----- -0.891 1.012 ----- ----- RESID 168 (N): 1.144 0.145 -0.284 -0.261 0.556 0.328 RESID 169 (K): -0.125 0.076 0.717 0.001 -1.333 0.055 RESID 170 (D): 3.623 -0.213 0.877 1.767 -1.260 -0.044 RESID 171 (M): 1.118 -0.445 -0.650 1.331 -2.491 -0.512 RESID 172 (I): -3.742 0.128 1.385 -0.994 2.500 -0.313 RESID 173 (V): 2.759 -0.015 -0.264 0.289 -0.150 0.269 RESID 174 (R): 1.081 0.170 -0.152 -0.940 0.818 0.678 RESID 175 (S): -1.812 -0.125 -1.162 0.371 -0.353 -0.083 RESID 176 (F): -5.056 0.458 -0.290 -0.729 -0.075 -0.307 RESID 177 (A): -3.246 0.428 2.344 0.342 0.244 0.951 RESID 178 (V): -4.310 0.928 1.413 -1.483 1.722 0.041 RESID 179 (L): -3.612 0.036 -2.119 -0.930 -1.129 -1.069 RESID 180 (E): -2.390 -0.316 -0.833 2.286 -1.483 -0.351 RESID 181 (P): ----- 0.543 1.811 0.019 -0.283 ----- RESID 182 (C): -2.880 -0.051 -1.968 -2.204 16.193 0.445 RESID 183 (A): 1.396 0.176 -2.104 -1.604 1.048 -0.487 RESID 184 (L): 1.318 0.222 -0.180 -0.367 -0.985 -0.074 RESID 185 (D): 0.754 -0.307 -0.138 1.913 0.139 0.200 RESID 186 (M): -2.694 -0.006 2.033 -0.035 0.409 -0.736 RESID 187 (F): 1.490 0.132 0.613 0.832 1.045 0.275 RESID 188 (T): -4.100 0.381 -1.332 -0.920 0.440 0.283 RESID 189 (G): -1.103 ----- -0.613 -0.358 ----- -0.694 RESID 190 (V): -2.359 0.548 9.773 -0.548 -0.560 -0.332 RESID 191 (E): -0.474 0.324 0.012 -1.230 0.564 0.708 RESID 192 (F): -0.836 0.088 -1.246 -0.200 -0.330 -0.168 RESID 193 (V): -1.859 0.278 0.331 0.103 0.387 0.331 RESID 194 (C): 1.286 0.474 0.480 -6.901 8.255 -0.031 RESID 195 (C): 1.054 0.503 -1.055 -4.858 14.514 0.746 RESID 196 (P): ----- 0.056 -0.570 0.218 0.623 ----- DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 58 Average Difference: 0.668 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 66 Average Difference: -0.050 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.739 ppm Count: 62 Average Difference: 0.005 +/- 1.753 ppm DATA CS_STAT_INFO CA RMS: 1.590 ppm Count: 63 Average Difference: 0.403 +/- 1.550 ppm DATA CS_STAT_INFO CB RMS: 4.507 ppm Count: 60 Average Difference: -1.318 +/- 4.346 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 60 Average Difference: -0.008 +/- 0.490 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.139 0.321 RESID 134 (A): CA 52.163 52.163 52.285 -0.122 RESID 134 (A): CB 19.708 19.708 19.088 0.620 RESID 134 (A): H 7.972 7.972 7.867 0.105 RESID 135 (C): N 117.054 117.054 121.250 -4.196 RESID 135 (C): HA 5.102 5.102 4.392 0.710 RESID 135 (C): C 173.377 173.377 175.003 -1.626 RESID 135 (C): CA 57.975 57.975 59.386 -1.411 RESID 135 (C): CB 46.350 46.350 27.649 18.701 RESID 135 (C): H 8.498 8.498 8.457 0.041 RESID 136 (Q): N 119.289 119.289 119.979 -0.690 RESID 136 (Q): HA 4.706 4.706 4.681 0.025 RESID 136 (Q): C 174.263 174.263 174.406 -0.143 RESID 136 (Q): CA 54.585 54.585 54.473 0.112 RESID 136 (Q): CB 32.302 32.302 32.575 -0.273 RESID 136 (Q): H 9.304 9.304 8.681 0.623 RESID 137 (F): N 126.361 126.361 123.939 2.422 RESID 137 (F): HA 5.178 5.178 4.664 0.514 RESID 137 (F): C 175.508 175.508 174.627 0.881 RESID 137 (F): CA 56.522 56.522 57.329 -0.807 RESID 137 (F): CB 40.537 40.537 40.404 0.133 RESID 137 (F): H 8.930 8.930 8.610 0.320 RESID 138 (S): N 119.986 119.986 120.854 -0.868 RESID 138 (S): HA 4.331 4.331 4.120 0.211 RESID 138 (S): C 170.416 170.416 171.134 -0.718 RESID 138 (S): CA 57.007 57.007 55.834 1.173 RESID 138 (S): CB 65.241 65.241 64.641 0.600 RESID 138 (S): H 8.157 8.157 8.038 0.119 RESID 139 (H): HA 4.902 4.902 4.738 0.164 RESID 139 (H): C 173.392 173.392 172.894 0.498 RESID 139 (H): CA 55.069 55.069 53.905 1.164 RESID 139 (H): CB 31.818 31.818 32.565 -0.747 RESID 139 (H): H 8.013 8.013 7.548 0.465 RESID 140 (V): N 122.103 122.103 121.531 0.572 RESID 140 (V): HA 4.279 4.279 4.380 -0.101 RESID 140 (V): C 173.600 173.600 174.186 -0.586 RESID 140 (V): CA 61.850 61.850 61.343 0.507 RESID 140 (V): CB 34.724 34.724 33.579 1.145 RESID 140 (V): H 8.899 8.899 9.158 -0.259 RESID 141 (N): N 122.599 122.599 123.714 -1.115 RESID 141 (N): HA 5.121 5.121 5.190 -0.069 RESID 141 (N): C 174.540 174.540 173.591 0.949 RESID 141 (N): CA 52.647 52.647 52.433 0.214 RESID 141 (N): CB 41.021 41.021 41.356 -0.335 RESID 141 (N): H 8.622 8.622 8.643 -0.021 RESID 142 (S): N 118.090 118.090 116.538 1.552 RESID 142 (S): HA 4.706 4.706 4.799 -0.093 RESID 142 (S): C 174.769 174.769 173.774 0.995 RESID 142 (S): CA 57.491 57.491 56.495 0.996 RESID 142 (S): CB 64.757 64.757 65.180 -0.423 RESID 142 (S): H 8.733 8.733 8.300 0.433 RESID 143 (R): N 122.211 122.211 119.744 2.467 RESID 143 (R): HA 4.265 4.265 4.369 -0.104 RESID 143 (R): C 176.454 176.454 177.279 -0.825 RESID 143 (R): CA 57.975 57.975 57.491 0.484 RESID 143 (R): CB 29.396 29.396 30.265 -0.869 RESID 143 (R): H 8.818 8.818 8.540 0.278 RESID 144 (D): N 116.920 116.920 118.731 -1.811 RESID 144 (D): HA 4.655 4.655 4.630 0.025 RESID 144 (D): C 175.611 175.611 176.493 -0.882 RESID 144 (D): CA 54.585 54.585 54.551 0.034 RESID 144 (D): CB 41.021 41.021 41.176 -0.155 RESID 144 (D): H 8.449 8.449 8.458 -0.009 RESID 145 (Q): N 119.023 119.023 119.677 -0.654 RESID 145 (Q): HA 4.523 4.523 4.302 0.221 RESID 145 (Q): C 174.263 174.263 174.499 -0.236 RESID 145 (Q): CA 55.069 55.069 56.732 -1.663 RESID 145 (Q): CB 30.365 30.365 27.558 2.808 RESID 145 (Q): H 7.968 7.968 8.302 -0.334 RESID 146 (C): N 120.652 120.652 125.555 -4.903 RESID 146 (C): HA 4.907 4.907 5.384 -0.477 RESID 146 (C): C 174.263 174.263 173.617 0.646 RESID 146 (C): CA 56.038 56.038 57.446 -1.408 RESID 146 (C): CB 41.021 41.021 27.865 13.156 RESID 146 (C): H 8.221 8.221 8.940 -0.719 RESID 147 (N): N 123.095 123.095 127.191 -4.096 RESID 147 (N): HA 5.168 5.168 5.034 0.134 RESID 147 (N): C 174.574 174.574 173.250 1.324 RESID 147 (N): CA 52.647 52.647 51.861 0.786 RESID 147 (N): CB 43.928 43.928 42.796 1.132 RESID 147 (N): H 9.126 9.126 8.589 0.537 RESID 148 (D): N 121.585 121.585 118.689 2.896 RESID 148 (D): HA 5.141 5.141 4.896 0.244 RESID 148 (D): C 174.302 174.302 177.370 -3.068 RESID 148 (D): CA 53.616 53.616 53.926 -0.310 RESID 148 (D): CB 41.990 41.990 42.151 -0.161 RESID 148 (D): H 9.053 9.053 8.279 0.774 RESID 149 (Y): N 118.208 118.208 122.945 -4.737 RESID 149 (Y): HA 4.257 4.257 4.256 0.001 RESID 149 (Y): C 176.830 176.830 177.789 -0.959 RESID 149 (Y): CA 63.304 63.304 63.784 -0.480 RESID 149 (Y): CB 39.568 39.568 39.060 0.508 RESID 149 (Y): H 9.149 9.149 9.210 -0.061 RESID 150 (Q): N 117.068 117.068 117.365 -0.297 RESID 150 (Q): HA 3.743 3.743 3.988 -0.245 RESID 150 (Q): C 177.504 177.504 178.440 -0.936 RESID 150 (Q): CA 58.944 58.944 59.641 -0.697 RESID 150 (Q): CB 27.458 27.458 28.451 -0.993 RESID 150 (Q): H 8.493 8.493 9.048 -0.555 RESID 151 (H): N 118.964 118.964 119.082 -0.118 RESID 151 (H): HA 3.968 3.968 4.162 -0.194 RESID 151 (H): C 178.398 178.398 177.416 0.982 RESID 151 (H): CA 59.913 59.913 59.073 0.840 RESID 151 (H): CB 28.912 28.912 29.216 -0.304 RESID 151 (H): H 8.382 8.382 8.613 -0.231 RESID 152 (W): N 119.208 119.208 120.403 -1.195 RESID 152 (W): HA 4.593 4.593 4.289 0.304 RESID 152 (W): C 177.283 177.283 178.539 -1.256 RESID 152 (W): CA 58.460 58.460 60.038 -1.578 RESID 152 (W): CB 29.880 29.880 29.566 0.314 RESID 152 (W): H 7.639 7.639 8.841 -1.202 RESID 153 (K): N 122.259 122.259 119.274 2.985 RESID 153 (K): HA 2.568 2.568 2.474 0.094 RESID 153 (K): C 179.409 179.409 178.730 0.679 RESID 153 (K): CA 59.428 59.428 59.375 0.053 RESID 153 (K): CB 31.818 31.818 31.806 0.012 RESID 153 (K): H 8.469 8.469 8.065 0.404 RESID 154 (D): N 120.289 120.289 118.906 1.383 RESID 154 (D): HA 4.184 4.184 4.316 -0.132 RESID 154 (D): C 179.046 179.046 178.151 0.895 RESID 154 (D): CA 57.007 57.007 57.358 -0.350 RESID 154 (D): CB 39.568 39.568 40.553 -0.985 RESID 154 (D): H 8.097 8.097 7.674 0.423 RESID 155 (E): N 123.229 123.229 120.778 2.451 RESID 155 (E): HA 3.825 3.825 3.895 -0.070 RESID 155 (E): C 177.841 177.841 178.601 -0.760 RESID 155 (E): CA 58.944 58.944 59.458 -0.513 RESID 155 (E): CB 29.396 29.396 29.787 -0.391 RESID 155 (E): H 8.264 8.264 8.109 0.155 RESID 156 (A): N 121.555 121.555 120.168 1.387 RESID 156 (A): HA 2.681 2.681 3.193 -0.512 RESID 156 (A): C 178.190 178.190 179.088 -0.898 RESID 156 (A): CA 55.069 55.069 54.487 0.582 RESID 156 (A): CB 17.286 17.286 17.633 -0.347 RESID 156 (A): H 8.086 8.086 8.618 -0.532 RESID 157 (G): N 101.908 101.908 106.499 -4.591 RESID 157 (G): C 176.493 176.493 176.190 0.303 RESID 157 (G): CA 47.319 47.319 46.827 0.492 RESID 157 (G): H 7.258 7.258 7.407 -0.149 RESID 158 (K): N 122.644 122.644 122.514 0.130 RESID 158 (K): HA 3.822 3.822 3.917 -0.095 RESID 158 (K): C 179.681 179.681 178.774 0.907 RESID 158 (K): CA 59.428 59.428 59.612 -0.184 RESID 158 (K): CB 33.271 33.271 32.186 1.085 RESID 158 (K): H 7.926 7.926 7.842 0.084 RESID 159 (Q): N 118.097 118.097 119.222 -1.125 RESID 159 (Q): HA 3.901 3.901 4.043 -0.142 RESID 159 (Q): C 180.679 180.679 178.134 2.545 RESID 159 (Q): CA 58.460 58.460 59.293 -0.833 RESID 159 (Q): CB 27.458 27.458 28.544 -1.086 RESID 159 (Q): H 8.385 8.385 8.447 -0.062 RESID 160 (C): N 116.111 116.111 117.577 -1.466 RESID 160 (C): HA 4.675 4.675 4.366 0.309 RESID 160 (C): C 175.806 175.806 176.811 -1.005 RESID 160 (C): CA 55.069 55.069 61.052 -5.983 RESID 160 (C): CB 33.271 33.271 26.526 6.745 RESID 160 (C): H 8.235 8.235 7.657 0.578 RESID 161 (K): N 117.831 117.831 118.547 -0.716 RESID 161 (K): HA 4.265 4.265 4.158 0.107 RESID 161 (K): C 176.998 176.998 179.130 -2.132 RESID 161 (K): CA 58.944 58.944 58.889 0.055 RESID 161 (K): CB 32.302 32.302 32.123 0.179 RESID 161 (K): H 7.562 7.562 8.111 -0.549 RESID 162 (T): N 107.472 107.472 112.490 -5.018 RESID 162 (T): HA 4.183 4.183 4.102 0.081 RESID 162 (T): C 175.313 175.313 174.891 0.422 RESID 162 (T): CA 62.819 62.819 64.155 -1.336 RESID 162 (T): CB 70.085 70.085 69.066 1.019 RESID 162 (T): H 7.294 7.294 8.179 -0.885 RESID 163 (K): N 123.118 123.118 120.528 2.590 RESID 163 (K): HA 4.404 4.404 4.365 0.039 RESID 163 (K): C 175.041 175.041 175.735 -0.694 RESID 163 (K): CA 55.553 55.553 56.014 -0.461 RESID 163 (K): CB 33.271 33.271 33.518 -0.247 RESID 163 (K): H 7.514 7.514 7.515 -0.001 RESID 164 (K): N 118.897 118.897 119.075 -0.178 RESID 164 (K): HA 4.980 4.980 4.663 0.317 RESID 164 (K): C 177.296 177.296 175.435 1.861 RESID 164 (K): CA 53.616 53.616 54.608 -0.992 RESID 164 (K): CB 34.724 34.724 34.808 -0.084 RESID 164 (K): H 8.163 8.163 8.107 0.056 RESID 165 (S): N 118.127 118.127 114.880 3.247 RESID 165 (S): HA 4.632 4.632 4.386 0.246 RESID 165 (S): C 175.533 175.533 175.978 -0.445 RESID 165 (S): CA 57.007 57.007 58.169 -1.162 RESID 165 (S): CB 65.241 65.241 65.268 -0.027 RESID 165 (S): H 9.057 9.057 8.239 0.818 RESID 166 (K): N 116.351 116.351 122.297 -5.946 RESID 166 (K): HA 4.155 4.155 4.163 -0.008 RESID 166 (K): C 173.900 173.900 177.962 -4.062 RESID 166 (K): CA 58.460 58.460 58.174 0.286 RESID 166 (K): CB 31.818 31.818 32.179 -0.361 RESID 166 (K): H 7.997 7.997 8.902 -0.905 RESID 167 (G): C 173.041 173.041 173.861 -0.820 RESID 167 (G): CA 45.381 45.381 44.120 1.261 RESID 168 (N): N 117.305 117.305 116.129 1.176 RESID 168 (N): HA 4.427 4.427 4.243 0.184 RESID 168 (N): C 173.967 173.967 174.200 -0.233 RESID 168 (N): CA 54.100 54.100 54.185 -0.085 RESID 168 (N): CB 37.631 37.631 36.922 0.709 RESID 168 (N): H 8.411 8.411 8.105 0.306 RESID 169 (K): N 118.275 118.275 118.080 0.195 RESID 169 (K): HA 4.544 4.544 4.353 0.191 RESID 169 (K): C 175.844 175.844 175.542 0.302 RESID 169 (K): CA 55.069 55.069 55.966 -0.897 RESID 169 (K): CB 33.756 33.756 34.276 -0.520 RESID 169 (K): H 7.526 7.526 7.442 0.084 RESID 170 (D): N 122.866 122.866 118.456 4.410 RESID 170 (D): HA 4.662 4.662 4.938 -0.276 RESID 170 (D): C 175.922 175.922 174.841 1.081 RESID 170 (D): CA 55.069 55.069 53.309 1.760 RESID 170 (D): CB 41.506 41.506 43.884 -2.378 RESID 170 (D): H 8.422 8.422 8.411 0.011 RESID 171 (M): N 120.149 120.149 119.430 0.719 RESID 171 (M): HA 4.617 4.617 5.113 -0.496 RESID 171 (M): C 174.393 174.393 174.955 -0.562 RESID 171 (M): CA 56.038 56.038 54.738 1.300 RESID 171 (M): CB 34.240 34.240 36.753 -2.513 RESID 171 (M): H 8.094 8.094 8.654 -0.560 RESID 172 (I): N 114.025 114.025 117.793 -3.768 RESID 172 (I): HA 4.588 4.588 4.482 0.106 RESID 172 (I): C 175.702 175.702 174.495 1.207 RESID 172 (I): CA 58.944 58.944 60.057 -1.113 RESID 172 (I): CB 41.990 41.990 39.443 2.547 RESID 172 (I): H 8.607 8.607 8.974 -0.367 RESID 173 (V): N 123.258 123.258 119.680 3.578 RESID 173 (V): HA 4.595 4.595 4.722 -0.127 RESID 173 (V): C 175.780 175.780 176.122 -0.342 RESID 173 (V): CA 62.335 62.335 61.989 0.346 RESID 173 (V): CB 32.302 32.302 31.692 0.610 RESID 173 (V): H 8.470 8.470 8.243 0.227 RESID 174 (R): N 130.996 130.996 128.675 2.321 RESID 174 (R): HA 4.480 4.480 4.231 0.249 RESID 174 (R): C 175.870 175.870 175.998 -0.128 RESID 174 (R): CA 56.522 56.522 57.714 -1.192 RESID 174 (R): CB 31.818 31.818 31.006 0.812 RESID 174 (R): H 9.371 9.371 8.602 0.769 RESID 175 (S): N 110.900 110.900 113.242 -2.342 RESID 175 (S): HA 4.699 4.699 4.850 -0.151 RESID 175 (S): C 171.725 171.725 172.807 -1.082 RESID 175 (S): CA 57.491 57.491 57.552 -0.061 RESID 175 (S): CB 64.757 64.757 66.522 -1.765 RESID 175 (S): H 7.742 7.742 7.847 -0.105 RESID 176 (F): N 117.024 117.024 120.830 -3.806 RESID 176 (F): HA 5.540 5.540 5.059 0.481 RESID 176 (F): C 172.941 172.941 173.217 -0.276 RESID 176 (F): CA 57.491 57.491 58.117 -0.626 RESID 176 (F): CB 41.990 41.990 42.535 -0.545 RESID 176 (F): H 8.234 8.234 8.537 -0.303 RESID 177 (A): N 124.428 124.428 126.982 -2.554 RESID 177 (A): HA 4.546 4.546 4.129 0.417 RESID 177 (A): C 176.337 176.337 174.145 2.192 RESID 177 (A): CA 51.678 51.678 51.441 0.237 RESID 177 (A): CB 22.130 22.130 22.112 0.018 RESID 177 (A): H 9.206 9.206 8.283 0.923 RESID 178 (V): N 114.195 114.195 118.439 -4.244 RESID 178 (V): HA 4.452 4.452 3.530 0.922 RESID 178 (V): C 175.844 175.844 174.433 1.411 RESID 178 (V): CA 61.366 61.366 62.839 -1.473 RESID 178 (V): CB 33.271 33.271 31.551 1.720 RESID 178 (V): H 7.958 7.958 7.926 0.032 RESID 179 (L): N 119.734 119.734 123.351 -3.617 RESID 179 (L): HA 4.532 4.532 4.494 0.038 RESID 179 (L): C 175.598 175.598 177.712 -2.114 RESID 179 (L): CA 53.131 53.131 54.055 -0.924 RESID 179 (L): CB 41.506 41.506 42.633 -1.127 RESID 179 (L): H 7.404 7.404 8.454 -1.050 RESID 180 (E): N 116.935 116.935 119.307 -2.372 RESID 180 (E): HA 4.277 4.277 4.592 -0.315 RESID 180 (E): C 173.913 173.913 174.743 -0.830 RESID 180 (E): CA 56.522 56.522 54.225 2.297 RESID 180 (E): CB 28.427 28.427 29.904 -1.477 RESID 180 (E): H 7.962 7.962 8.312 -0.350 RESID 181 (P): HA 4.970 4.970 4.420 0.550 RESID 181 (P): C 177.452 177.452 175.638 1.814 RESID 181 (P): CA 62.819 62.819 62.799 0.020 RESID 181 (P): CB 32.302 32.302 32.568 -0.266 RESID 182 (C): N 117.875 117.875 120.868 -2.993 RESID 182 (C): HA 4.819 4.819 4.869 -0.050 RESID 182 (C): C 172.799 172.799 174.747 -1.948 RESID 182 (C): CA 54.585 54.585 56.770 -2.185 RESID 182 (C): CB 46.350 46.350 30.176 16.174 RESID 182 (C): H 8.637 8.637 8.200 0.437 RESID 183 (A): N 124.162 124.162 123.373 0.789 RESID 183 (A): HA 4.247 4.247 4.087 0.160 RESID 183 (A): C 176.078 176.078 178.428 -2.350 RESID 183 (A): CA 51.194 51.194 52.812 -1.617 RESID 183 (A): CB 20.192 20.192 19.128 1.064 RESID 183 (A): H 8.168 8.168 8.722 -0.554 RESID 184 (L): N 120.704 120.704 119.430 1.274 RESID 184 (L): HA 4.139 4.139 3.991 0.148 RESID 184 (L): C 176.933 176.933 176.845 0.088 RESID 184 (L): CA 57.491 57.491 57.613 -0.122 RESID 184 (L): CB 41.021 41.021 41.523 -0.502 RESID 184 (L): H 8.320 8.320 8.494 -0.174 RESID 185 (D): N 119.978 119.978 115.864 4.114 RESID 185 (D): HA 4.398 4.398 4.596 -0.198 RESID 185 (D): C 174.378 174.378 174.627 -0.249 RESID 185 (D): CA 55.553 55.553 53.215 2.338 RESID 185 (D): CB 40.053 40.053 39.881 0.172 RESID 185 (D): H 8.586 8.586 8.309 0.277 RESID 186 (M): N 115.143 115.143 117.473 -2.330 RESID 186 (M): HA 4.820 4.820 4.869 -0.049 RESID 186 (M): C 175.365 175.365 173.277 2.088 RESID 186 (M): CA 55.069 55.069 55.374 -0.305 RESID 186 (M): CB 38.599 38.599 38.309 0.290 RESID 186 (M): H 7.085 7.085 7.866 -0.781 RESID 187 (F): N 119.534 119.534 117.806 1.728 RESID 187 (F): HA 5.538 5.538 5.417 0.121 RESID 187 (F): C 177.828 177.828 177.138 0.690 RESID 187 (F): CA 57.975 57.975 57.328 0.647 RESID 187 (F): CB 43.928 43.928 42.714 1.214 RESID 187 (F): H 9.664 9.664 9.369 0.295 RESID 188 (T): N 113.981 113.981 117.049 -3.068 RESID 188 (T): HA 4.955 4.955 4.573 0.382 RESID 188 (T): C 173.317 173.317 174.842 -1.525 RESID 188 (T): CA 63.304 63.304 64.298 -0.994 RESID 188 (T): CB 70.085 70.085 69.495 0.590 RESID 188 (T): H 8.923 8.923 8.632 0.291 RESID 189 (G): N 105.991 105.991 107.106 -1.115 RESID 189 (G): C 170.234 170.234 170.916 -0.682 RESID 189 (G): CA 44.897 44.897 45.089 -0.192 RESID 189 (G): H 6.724 6.724 7.445 -0.721 RESID 190 (V): N 116.180 116.180 118.509 -2.329 RESID 190 (V): HA 4.874 4.874 4.325 0.549 RESID 190 (V): C 182.818 182.818 173.046 9.772 RESID 190 (V): CA 58.944 58.944 59.505 -0.561 RESID 190 (V): CB 35.209 35.209 35.767 -0.558 RESID 190 (V): H 8.336 8.336 8.669 -0.333 RESID 191 (E): N 125.398 125.398 125.891 -0.493 RESID 191 (E): HA 5.134 5.134 4.828 0.306 RESID 191 (E): C 174.923 174.923 174.923 0.000 RESID 191 (E): CA 53.616 53.616 54.857 -1.241 RESID 191 (E): CB 32.787 32.787 32.225 0.562 RESID 191 (E): H 9.137 9.137 8.432 0.705 RESID 192 (F): N 116.876 116.876 117.001 -0.125 RESID 192 (F): HA 5.462 5.462 5.116 0.346 RESID 192 (F): C 172.188 172.188 173.177 -0.989 RESID 192 (F): CA 56.038 56.038 56.505 -0.467 RESID 192 (F): CB 41.506 41.506 41.684 -0.178 RESID 192 (F): H 8.258 8.258 8.437 -0.179 RESID 193 (V): N 118.786 118.786 119.723 -0.937 RESID 193 (V): HA 4.759 4.759 4.459 0.300 RESID 193 (V): C 175.819 175.819 175.402 0.417 RESID 193 (V): CA 61.366 61.366 60.957 0.409 RESID 193 (V): CB 34.240 34.240 34.035 0.206 RESID 193 (V): H 8.480 8.480 8.226 0.254 RESID 194 (C): N 125.243 125.243 123.459 1.784 RESID 194 (C): HA 5.879 5.879 5.325 0.554 RESID 194 (C): C 174.790 174.790 174.438 0.352 RESID 194 (C): CA 51.194 51.194 58.187 -6.992 RESID 194 (C): CB 38.599 38.599 30.467 8.132 RESID 194 (C): H 9.176 9.176 9.116 0.060 RESID 195 (C): N 121.659 121.659 120.539 1.120 RESID 195 (C): HA 5.375 5.375 4.873 0.502 RESID 195 (C): C 171.582 171.582 172.620 -1.038 RESID 195 (C): CA 53.131 53.131 58.010 -4.879 RESID 195 (C): CB 45.381 45.381 30.887 14.494 RESID 195 (C): H 9.619 9.619 8.861 0.758 RESID 196 (P): HA 4.734 4.734 4.707 0.027 RESID 196 (P): C 175.373 175.373 176.126 -0.753 RESID 196 (P): CA 63.304 63.304 63.124 0.180 RESID 196 (P): CB 32.302 32.302 31.723 0.579 N HA C CA CB H RESID 135 (C): -4.196 0.710 -1.626 -1.411 18.701 0.041 RESID 136 (Q): -0.690 0.025 -0.143 0.112 -0.273 0.623 RESID 137 (F): 2.422 0.514 0.881 -0.807 0.133 0.320 RESID 138 (S): -0.868 0.211 -0.718 1.173 0.600 0.119 RESID 139 (H): ----- 0.164 0.498 1.164 -0.747 0.465 RESID 140 (V): 0.572 -0.101 -0.586 0.507 1.145 -0.259 RESID 141 (N): -1.115 -0.069 0.949 0.214 -0.335 -0.021 RESID 142 (S): 1.552 -0.093 0.995 0.996 -0.423 0.433 RESID 143 (R): 2.467 -0.104 -0.825 0.484 -0.869 0.278 RESID 144 (D): -1.811 0.025 -0.882 0.034 -0.155 -0.009 RESID 145 (Q): -0.654 0.221 -0.236 -1.663 2.808 -0.334 RESID 146 (C): -4.903 -0.477 0.646 -1.408 13.156 -0.719 RESID 147 (N): -4.096 0.134 1.324 0.786 1.132 0.537 RESID 148 (D): 2.896 0.244 -3.068 -0.310 -0.161 0.774 RESID 149 (Y): -4.737 0.001 -0.959 -0.480 0.508 -0.061 RESID 150 (Q): -0.297 -0.245 -0.936 -0.697 -0.993 -0.555 RESID 151 (H): -0.118 -0.194 0.982 0.840 -0.304 -0.231 RESID 152 (W): -1.195 0.304 -1.256 -1.578 0.314 -1.202 RESID 153 (K): 2.985 0.094 0.679 0.053 0.012 0.404 RESID 154 (D): 1.383 -0.132 0.895 -0.350 -0.985 0.423 RESID 155 (E): 2.451 -0.070 -0.760 -0.513 -0.391 0.155 RESID 156 (A): 1.387 -0.512 -0.898 0.582 -0.347 -0.532 RESID 157 (G): -4.591 ----- 0.303 0.492 ----- -0.149 RESID 158 (K): 0.130 -0.095 0.907 -0.184 1.085 0.084 RESID 159 (Q): -1.125 -0.142 2.545 -0.833 -1.086 -0.062 RESID 160 (C): -1.466 0.309 -1.005 -5.983 6.745 0.578 RESID 161 (K): -0.716 0.107 -2.132 0.055 0.179 -0.549 RESID 162 (T): -5.018 0.081 0.422 -1.336 1.019 -0.885 RESID 163 (K): 2.590 0.039 -0.694 -0.461 -0.247 -0.001 RESID 164 (K): -0.178 0.317 1.861 -0.992 -0.084 0.056 RESID 165 (S): 3.247 0.246 -0.445 -1.162 -0.027 0.818 RESID 166 (K): -5.946 -0.008 -4.062 0.286 -0.361 -0.905 RESID 167 (G): ----- ----- -0.820 1.261 ----- ----- RESID 168 (N): 1.176 0.184 -0.233 -0.085 0.709 0.306 RESID 169 (K): 0.195 0.191 0.302 -0.897 -0.520 0.084 RESID 170 (D): 4.410 -0.276 1.081 1.760 -2.378 0.011 RESID 171 (M): 0.719 -0.496 -0.562 1.300 -2.513 -0.560 RESID 172 (I): -3.768 0.106 1.207 -1.113 2.547 -0.367 RESID 173 (V): 3.578 -0.127 -0.342 0.346 0.610 0.227 RESID 174 (R): 2.321 0.249 -0.128 -1.192 0.812 0.769 RESID 175 (S): -2.342 -0.151 -1.082 -0.061 -1.765 -0.105 RESID 176 (F): -3.806 0.481 -0.276 -0.626 -0.545 -0.303 RESID 177 (A): -2.554 0.417 2.192 0.237 0.018 0.923 RESID 178 (V): -4.244 0.922 1.411 -1.473 1.720 0.032 RESID 179 (L): -3.617 0.038 -2.114 -0.924 -1.127 -1.050 RESID 180 (E): -2.372 -0.315 -0.830 2.297 -1.477 -0.350 RESID 181 (P): ----- 0.550 1.814 0.020 -0.266 ----- RESID 182 (C): -2.993 -0.050 -1.948 -2.185 16.174 0.437 RESID 183 (A): 0.789 0.160 -2.350 -1.617 1.064 -0.554 RESID 184 (L): 1.274 0.148 0.088 -0.122 -0.502 -0.174 RESID 185 (D): 4.114 -0.198 -0.249 2.338 0.172 0.277 RESID 186 (M): -2.330 -0.049 2.088 -0.305 0.290 -0.781 RESID 187 (F): 1.728 0.121 0.690 0.647 1.214 0.295 RESID 188 (T): -3.068 0.382 -1.525 -0.994 0.590 0.291 RESID 189 (G): -1.115 ----- -0.682 -0.192 ----- -0.721 RESID 190 (V): -2.329 0.549 9.772 -0.561 -0.558 -0.333 RESID 191 (E): -0.493 0.306 0.000 -1.241 0.562 0.705 RESID 192 (F): -0.125 0.346 -0.989 -0.467 -0.178 -0.179 RESID 193 (V): -0.937 0.300 0.417 0.409 0.206 0.254 RESID 194 (C): 1.784 0.554 0.352 -6.992 8.132 0.060 RESID 195 (C): 1.120 0.502 -1.038 -4.879 14.494 0.758 RESID 196 (P): ----- 0.027 -0.753 0.180 0.579 ----- DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 58 Average Difference: 0.561 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 66 Average Difference: -0.058 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.778 ppm Count: 62 Average Difference: 0.030 +/- 1.793 ppm DATA CS_STAT_INFO CA RMS: 1.625 ppm Count: 63 Average Difference: 0.439 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 4.397 ppm Count: 60 Average Difference: -1.307 +/- 4.233 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 60 Average Difference: 0.005 +/- 0.496 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.379 0.081 RESID 134 (A): CA 52.163 52.163 51.873 0.290 RESID 134 (A): CB 19.708 19.708 19.711 -0.003 RESID 134 (A): H 7.972 7.972 7.658 0.314 RESID 135 (C): N 117.054 117.054 119.963 -2.909 RESID 135 (C): HA 5.102 5.102 4.470 0.632 RESID 135 (C): C 173.377 173.377 174.811 -1.434 RESID 135 (C): CA 57.975 57.975 59.450 -1.475 RESID 135 (C): CB 46.350 46.350 27.357 18.993 RESID 135 (C): H 8.498 8.498 8.508 -0.010 RESID 136 (Q): N 119.289 119.289 119.758 -0.469 RESID 136 (Q): HA 4.706 4.706 4.741 -0.035 RESID 136 (Q): C 174.263 174.263 174.150 0.113 RESID 136 (Q): CA 54.585 54.585 54.440 0.145 RESID 136 (Q): CB 32.302 32.302 32.465 -0.163 RESID 136 (Q): H 9.304 9.304 8.626 0.678 RESID 137 (F): N 126.361 126.361 121.762 4.599 RESID 137 (F): HA 5.178 5.178 4.774 0.404 RESID 137 (F): C 175.508 175.508 174.435 1.073 RESID 137 (F): CA 56.522 56.522 56.825 -0.303 RESID 137 (F): CB 40.537 40.537 41.157 -0.620 RESID 137 (F): H 8.930 8.930 8.532 0.398 RESID 138 (S): N 119.986 119.986 120.649 -0.663 RESID 138 (S): HA 4.331 4.331 4.136 0.195 RESID 138 (S): C 170.416 170.416 171.097 -0.681 RESID 138 (S): CA 57.007 57.007 55.871 1.136 RESID 138 (S): CB 65.241 65.241 64.646 0.595 RESID 138 (S): H 8.157 8.157 8.066 0.091 RESID 139 (H): HA 4.902 4.902 4.711 0.191 RESID 139 (H): C 173.392 173.392 172.872 0.520 RESID 139 (H): CA 55.069 55.069 53.876 1.193 RESID 139 (H): CB 31.818 31.818 32.557 -0.739 RESID 139 (H): H 8.013 8.013 7.544 0.469 RESID 140 (V): N 122.103 122.103 121.472 0.631 RESID 140 (V): HA 4.279 4.279 4.371 -0.092 RESID 140 (V): C 173.600 173.600 174.182 -0.582 RESID 140 (V): CA 61.850 61.850 61.336 0.514 RESID 140 (V): CB 34.724 34.724 33.624 1.100 RESID 140 (V): H 8.899 8.899 9.166 -0.267 RESID 141 (N): N 122.599 122.599 123.330 -0.731 RESID 141 (N): HA 5.121 5.121 5.161 -0.040 RESID 141 (N): C 174.540 174.540 173.686 0.854 RESID 141 (N): CA 52.647 52.647 52.287 0.360 RESID 141 (N): CB 41.021 41.021 41.503 -0.482 RESID 141 (N): H 8.622 8.622 8.654 -0.032 RESID 142 (S): N 118.090 118.090 117.572 0.518 RESID 142 (S): HA 4.706 4.706 4.784 -0.078 RESID 142 (S): C 174.769 174.769 173.530 1.239 RESID 142 (S): CA 57.491 57.491 57.248 0.243 RESID 142 (S): CB 64.757 64.757 65.504 -0.747 RESID 142 (S): H 8.733 8.733 8.287 0.446 RESID 143 (R): N 122.211 122.211 120.297 1.914 RESID 143 (R): HA 4.265 4.265 4.278 -0.013 RESID 143 (R): C 176.454 176.454 177.088 -0.634 RESID 143 (R): CA 57.975 57.975 58.012 -0.037 RESID 143 (R): CB 29.396 29.396 30.329 -0.933 RESID 143 (R): H 8.818 8.818 8.610 0.208 RESID 144 (D): N 116.920 116.920 117.884 -0.964 RESID 144 (D): HA 4.655 4.655 4.619 0.036 RESID 144 (D): C 175.611 175.611 176.546 -0.935 RESID 144 (D): CA 54.585 54.585 54.784 -0.199 RESID 144 (D): CB 41.021 41.021 41.207 -0.186 RESID 144 (D): H 8.449 8.449 8.530 -0.081 RESID 145 (Q): N 119.023 119.023 119.623 -0.600 RESID 145 (Q): HA 4.523 4.523 4.303 0.220 RESID 145 (Q): C 174.263 174.263 174.492 -0.229 RESID 145 (Q): CA 55.069 55.069 56.744 -1.675 RESID 145 (Q): CB 30.365 30.365 27.564 2.801 RESID 145 (Q): H 7.968 7.968 8.287 -0.319 RESID 146 (C): N 120.652 120.652 125.322 -4.670 RESID 146 (C): HA 4.907 4.907 5.310 -0.403 RESID 146 (C): C 174.263 174.263 173.663 0.600 RESID 146 (C): CA 56.038 56.038 57.588 -1.550 RESID 146 (C): CB 41.021 41.021 26.728 14.293 RESID 146 (C): H 8.221 8.221 8.811 -0.590 RESID 147 (N): N 123.095 123.095 126.627 -3.532 RESID 147 (N): HA 5.168 5.168 4.981 0.187 RESID 147 (N): C 174.574 174.574 173.857 0.717 RESID 147 (N): CA 52.647 52.647 52.066 0.581 RESID 147 (N): CB 43.928 43.928 41.927 2.001 RESID 147 (N): H 9.126 9.126 8.482 0.644 RESID 148 (D): N 121.585 121.585 118.665 2.920 RESID 148 (D): HA 5.141 5.141 4.997 0.144 RESID 148 (D): C 174.302 174.302 177.093 -2.791 RESID 148 (D): CA 53.616 53.616 53.893 -0.277 RESID 148 (D): CB 41.990 41.990 41.804 0.186 RESID 148 (D): H 9.053 9.053 8.360 0.693 RESID 149 (Y): N 118.208 118.208 123.168 -4.960 RESID 149 (Y): HA 4.257 4.257 4.284 -0.027 RESID 149 (Y): C 176.830 176.830 177.368 -0.538 RESID 149 (Y): CA 63.304 63.304 64.097 -0.793 RESID 149 (Y): CB 39.568 39.568 39.037 0.531 RESID 149 (Y): H 9.149 9.149 9.133 0.016 RESID 150 (Q): N 117.068 117.068 117.965 -0.897 RESID 150 (Q): HA 3.743 3.743 3.984 -0.241 RESID 150 (Q): C 177.504 177.504 178.344 -0.840 RESID 150 (Q): CA 58.944 58.944 59.601 -0.657 RESID 150 (Q): CB 27.458 27.458 28.480 -1.022 RESID 150 (Q): H 8.493 8.493 8.858 -0.365 RESID 151 (H): N 118.964 118.964 119.765 -0.801 RESID 151 (H): HA 3.968 3.968 4.145 -0.177 RESID 151 (H): C 178.398 178.398 177.678 0.720 RESID 151 (H): CA 59.913 59.913 58.736 1.177 RESID 151 (H): CB 28.912 28.912 29.800 -0.888 RESID 151 (H): H 8.382 8.382 8.595 -0.213 RESID 152 (W): N 119.208 119.208 120.019 -0.811 RESID 152 (W): HA 4.593 4.593 4.330 0.263 RESID 152 (W): C 177.283 177.283 178.293 -1.010 RESID 152 (W): CA 58.460 58.460 59.919 -1.459 RESID 152 (W): CB 29.880 29.880 29.619 0.261 RESID 152 (W): H 7.639 7.639 8.842 -1.203 RESID 153 (K): N 122.259 122.259 119.391 2.868 RESID 153 (K): HA 2.568 2.568 2.459 0.109 RESID 153 (K): C 179.409 179.409 178.798 0.611 RESID 153 (K): CA 59.428 59.428 59.375 0.053 RESID 153 (K): CB 31.818 31.818 31.740 0.078 RESID 153 (K): H 8.469 8.469 8.162 0.307 RESID 154 (D): N 120.289 120.289 118.792 1.497 RESID 154 (D): HA 4.184 4.184 4.333 -0.149 RESID 154 (D): C 179.046 179.046 178.063 0.983 RESID 154 (D): CA 57.007 57.007 57.542 -0.535 RESID 154 (D): CB 39.568 39.568 40.774 -1.206 RESID 154 (D): H 8.097 8.097 7.646 0.451 RESID 155 (E): N 123.229 123.229 121.083 2.146 RESID 155 (E): HA 3.825 3.825 3.914 -0.089 RESID 155 (E): C 177.841 177.841 178.617 -0.776 RESID 155 (E): CA 58.944 58.944 59.465 -0.521 RESID 155 (E): CB 29.396 29.396 29.719 -0.323 RESID 155 (E): H 8.264 8.264 8.173 0.091 RESID 156 (A): N 121.555 121.555 120.198 1.357 RESID 156 (A): HA 2.681 2.681 3.182 -0.501 RESID 156 (A): C 178.190 178.190 179.071 -0.881 RESID 156 (A): CA 55.069 55.069 54.524 0.545 RESID 156 (A): CB 17.286 17.286 17.612 -0.326 RESID 156 (A): H 8.086 8.086 8.632 -0.546 RESID 157 (G): N 101.908 101.908 106.488 -4.580 RESID 157 (G): C 176.493 176.493 176.186 0.307 RESID 157 (G): CA 47.319 47.319 46.863 0.456 RESID 157 (G): H 7.258 7.258 7.406 -0.148 RESID 158 (K): N 122.644 122.644 122.467 0.177 RESID 158 (K): HA 3.822 3.822 3.924 -0.102 RESID 158 (K): C 179.681 179.681 178.805 0.876 RESID 158 (K): CA 59.428 59.428 59.585 -0.157 RESID 158 (K): CB 33.271 33.271 32.191 1.080 RESID 158 (K): H 7.926 7.926 7.842 0.084 RESID 159 (Q): N 118.097 118.097 119.265 -1.168 RESID 159 (Q): HA 3.901 3.901 4.045 -0.144 RESID 159 (Q): C 180.679 180.679 178.144 2.535 RESID 159 (Q): CA 58.460 58.460 59.250 -0.790 RESID 159 (Q): CB 27.458 27.458 28.539 -1.081 RESID 159 (Q): H 8.385 8.385 8.477 -0.092 RESID 160 (C): N 116.111 116.111 117.840 -1.729 RESID 160 (C): HA 4.675 4.675 4.355 0.320 RESID 160 (C): C 175.806 175.806 176.850 -1.044 RESID 160 (C): CA 55.069 55.069 61.111 -6.042 RESID 160 (C): CB 33.271 33.271 26.529 6.742 RESID 160 (C): H 8.235 8.235 7.647 0.588 RESID 161 (K): N 117.831 117.831 118.479 -0.648 RESID 161 (K): HA 4.265 4.265 4.137 0.128 RESID 161 (K): C 176.998 176.998 178.801 -1.803 RESID 161 (K): CA 58.944 58.944 58.934 0.010 RESID 161 (K): CB 32.302 32.302 32.569 -0.267 RESID 161 (K): H 7.562 7.562 8.072 -0.510 RESID 162 (T): N 107.472 107.472 112.489 -5.017 RESID 162 (T): HA 4.183 4.183 4.078 0.105 RESID 162 (T): C 175.313 175.313 174.779 0.534 RESID 162 (T): CA 62.819 62.819 64.796 -1.977 RESID 162 (T): CB 70.085 70.085 68.918 1.167 RESID 162 (T): H 7.294 7.294 8.137 -0.843 RESID 163 (K): N 123.118 123.118 120.674 2.444 RESID 163 (K): HA 4.404 4.404 4.287 0.117 RESID 163 (K): C 175.041 175.041 175.334 -0.293 RESID 163 (K): CA 55.553 55.553 56.604 -1.051 RESID 163 (K): CB 33.271 33.271 33.427 -0.156 RESID 163 (K): H 7.514 7.514 7.478 0.036 RESID 164 (K): N 118.897 118.897 119.337 -0.440 RESID 164 (K): HA 4.980 4.980 4.580 0.400 RESID 164 (K): C 177.296 177.296 175.030 2.266 RESID 164 (K): CA 53.616 53.616 54.830 -1.214 RESID 164 (K): CB 34.724 34.724 34.324 0.400 RESID 164 (K): H 8.163 8.163 8.074 0.089 RESID 165 (S): N 118.127 118.127 114.828 3.299 RESID 165 (S): HA 4.632 4.632 4.364 0.268 RESID 165 (S): C 175.533 175.533 175.933 -0.400 RESID 165 (S): CA 57.007 57.007 57.865 -0.858 RESID 165 (S): CB 65.241 65.241 64.137 1.104 RESID 165 (S): H 9.057 9.057 8.341 0.716 RESID 166 (K): N 116.351 116.351 121.467 -5.116 RESID 166 (K): HA 4.155 4.155 4.222 -0.067 RESID 166 (K): C 173.900 173.900 177.512 -3.612 RESID 166 (K): CA 58.460 58.460 57.944 0.516 RESID 166 (K): CB 31.818 31.818 32.165 -0.347 RESID 166 (K): H 7.997 7.997 8.697 -0.700 RESID 167 (G): C 173.041 173.041 173.740 -0.699 RESID 167 (G): CA 45.381 45.381 44.105 1.276 RESID 168 (N): N 117.305 117.305 116.295 1.010 RESID 168 (N): HA 4.427 4.427 4.232 0.195 RESID 168 (N): C 173.967 173.967 174.973 -1.006 RESID 168 (N): CA 54.100 54.100 53.628 0.472 RESID 168 (N): CB 37.631 37.631 37.526 0.105 RESID 168 (N): H 8.411 8.411 7.797 0.614 RESID 169 (K): N 118.275 118.275 118.613 -0.338 RESID 169 (K): HA 4.544 4.544 4.285 0.259 RESID 169 (K): C 175.844 175.844 174.985 0.859 RESID 169 (K): CA 55.069 55.069 55.748 -0.679 RESID 169 (K): CB 33.756 33.756 34.170 -0.414 RESID 169 (K): H 7.526 7.526 7.743 -0.217 RESID 170 (D): N 122.866 122.866 118.216 4.650 RESID 170 (D): HA 4.662 4.662 4.885 -0.223 RESID 170 (D): C 175.922 175.922 174.768 1.154 RESID 170 (D): CA 55.069 55.069 53.237 1.832 RESID 170 (D): CB 41.506 41.506 43.543 -2.037 RESID 170 (D): H 8.422 8.422 8.405 0.017 RESID 171 (M): N 120.149 120.149 119.010 1.139 RESID 171 (M): HA 4.617 4.617 5.091 -0.474 RESID 171 (M): C 174.393 174.393 175.004 -0.611 RESID 171 (M): CA 56.038 56.038 54.830 1.208 RESID 171 (M): CB 34.240 34.240 36.713 -2.473 RESID 171 (M): H 8.094 8.094 8.719 -0.625 RESID 172 (I): N 114.025 114.025 117.791 -3.766 RESID 172 (I): HA 4.588 4.588 4.498 0.090 RESID 172 (I): C 175.702 175.702 174.552 1.150 RESID 172 (I): CA 58.944 58.944 60.053 -1.109 RESID 172 (I): CB 41.990 41.990 39.453 2.537 RESID 172 (I): H 8.607 8.607 8.978 -0.371 RESID 173 (V): N 123.258 123.258 120.498 2.760 RESID 173 (V): HA 4.595 4.595 4.612 -0.017 RESID 173 (V): C 175.780 175.780 176.051 -0.271 RESID 173 (V): CA 62.335 62.335 62.034 0.301 RESID 173 (V): CB 32.302 32.302 32.462 -0.160 RESID 173 (V): H 8.470 8.470 8.201 0.269 RESID 174 (R): N 130.996 130.996 129.885 1.111 RESID 174 (R): HA 4.480 4.480 4.301 0.179 RESID 174 (R): C 175.870 175.870 176.182 -0.312 RESID 174 (R): CA 56.522 56.522 57.471 -0.949 RESID 174 (R): CB 31.818 31.818 30.915 0.903 RESID 174 (R): H 9.371 9.371 8.662 0.709 RESID 175 (S): N 110.900 110.900 112.573 -1.673 RESID 175 (S): HA 4.699 4.699 4.786 -0.087 RESID 175 (S): C 171.725 171.725 173.025 -1.300 RESID 175 (S): CA 57.491 57.491 57.280 0.211 RESID 175 (S): CB 64.757 64.757 65.543 -0.786 RESID 175 (S): H 7.742 7.742 7.807 -0.065 RESID 176 (F): N 117.024 117.024 121.616 -4.592 RESID 176 (F): HA 5.540 5.540 5.023 0.517 RESID 176 (F): C 172.941 172.941 173.096 -0.155 RESID 176 (F): CA 57.491 57.491 58.300 -0.809 RESID 176 (F): CB 41.990 41.990 42.108 -0.118 RESID 176 (F): H 8.234 8.234 8.535 -0.301 RESID 177 (A): N 124.428 124.428 127.265 -2.837 RESID 177 (A): HA 4.546 4.546 4.135 0.411 RESID 177 (A): C 176.337 176.337 174.339 1.998 RESID 177 (A): CA 51.678 51.678 51.287 0.391 RESID 177 (A): CB 22.130 22.130 22.004 0.126 RESID 177 (A): H 9.206 9.206 8.280 0.926 RESID 178 (V): N 114.195 114.195 118.576 -4.381 RESID 178 (V): HA 4.452 4.452 3.518 0.934 RESID 178 (V): C 175.844 175.844 174.349 1.495 RESID 178 (V): CA 61.366 61.366 62.924 -1.558 RESID 178 (V): CB 33.271 33.271 31.509 1.762 RESID 178 (V): H 7.958 7.958 7.960 -0.002 RESID 179 (L): N 119.734 119.734 123.735 -4.001 RESID 179 (L): HA 4.532 4.532 4.494 0.038 RESID 179 (L): C 175.598 175.598 177.705 -2.107 RESID 179 (L): CA 53.131 53.131 53.992 -0.861 RESID 179 (L): CB 41.506 41.506 42.650 -1.144 RESID 179 (L): H 7.404 7.404 8.430 -1.026 RESID 180 (E): N 116.935 116.935 119.319 -2.384 RESID 180 (E): HA 4.277 4.277 4.592 -0.315 RESID 180 (E): C 173.913 173.913 174.745 -0.832 RESID 180 (E): CA 56.522 56.522 54.233 2.289 RESID 180 (E): CB 28.427 28.427 29.901 -1.474 RESID 180 (E): H 7.962 7.962 8.313 -0.351 RESID 181 (P): HA 4.970 4.970 4.428 0.542 RESID 181 (P): C 177.452 177.452 175.641 1.811 RESID 181 (P): CA 62.819 62.819 62.802 0.017 RESID 181 (P): CB 32.302 32.302 32.577 -0.275 RESID 182 (C): N 117.875 117.875 120.800 -2.925 RESID 182 (C): HA 4.819 4.819 4.871 -0.052 RESID 182 (C): C 172.799 172.799 174.758 -1.959 RESID 182 (C): CA 54.585 54.585 56.783 -2.199 RESID 182 (C): CB 46.350 46.350 30.171 16.179 RESID 182 (C): H 8.637 8.637 8.197 0.440 RESID 183 (A): N 124.162 124.162 122.766 1.396 RESID 183 (A): HA 4.247 4.247 4.072 0.175 RESID 183 (A): C 176.078 176.078 178.181 -2.103 RESID 183 (A): CA 51.194 51.194 52.798 -1.604 RESID 183 (A): CB 20.192 20.192 19.150 1.042 RESID 183 (A): H 8.168 8.168 8.656 -0.488 RESID 184 (L): N 120.704 120.704 119.578 1.126 RESID 184 (L): HA 4.139 4.139 3.906 0.233 RESID 184 (L): C 176.933 176.933 177.248 -0.315 RESID 184 (L): CA 57.491 57.491 57.806 -0.315 RESID 184 (L): CB 41.021 41.021 41.981 -0.960 RESID 184 (L): H 8.320 8.320 8.470 -0.150 RESID 185 (D): N 119.978 119.978 118.713 1.265 RESID 185 (D): HA 4.398 4.398 4.667 -0.269 RESID 185 (D): C 174.378 174.378 174.580 -0.202 RESID 185 (D): CA 55.553 55.553 53.931 1.622 RESID 185 (D): CB 40.053 40.053 40.756 -0.703 RESID 185 (D): H 8.586 8.586 8.313 0.273 RESID 186 (M): N 115.143 115.143 117.746 -2.603 RESID 186 (M): HA 4.820 4.820 4.867 -0.047 RESID 186 (M): C 175.365 175.365 173.520 1.845 RESID 186 (M): CA 55.069 55.069 55.015 0.054 RESID 186 (M): CB 38.599 38.599 38.085 0.514 RESID 186 (M): H 7.085 7.085 7.822 -0.737 RESID 187 (F): N 119.534 119.534 117.675 1.859 RESID 187 (F): HA 5.538 5.538 5.431 0.107 RESID 187 (F): C 177.828 177.828 176.934 0.894 RESID 187 (F): CA 57.975 57.975 57.173 0.802 RESID 187 (F): CB 43.928 43.928 42.704 1.224 RESID 187 (F): H 9.664 9.664 9.367 0.297 RESID 188 (T): N 113.981 113.981 117.461 -3.480 RESID 188 (T): HA 4.955 4.955 4.593 0.362 RESID 188 (T): C 173.317 173.317 174.764 -1.447 RESID 188 (T): CA 63.304 63.304 63.557 -0.253 RESID 188 (T): CB 70.085 70.085 69.667 0.418 RESID 188 (T): H 8.923 8.923 8.579 0.344 RESID 189 (G): N 105.991 105.991 106.290 -0.299 RESID 189 (G): C 170.234 170.234 170.776 -0.542 RESID 189 (G): CA 44.897 44.897 45.174 -0.277 RESID 189 (G): H 6.724 6.724 7.414 -0.690 RESID 190 (V): N 116.180 116.180 118.399 -2.219 RESID 190 (V): HA 4.874 4.874 4.299 0.575 RESID 190 (V): C 182.818 182.818 172.829 9.989 RESID 190 (V): CA 58.944 58.944 59.245 -0.301 RESID 190 (V): CB 35.209 35.209 34.943 0.266 RESID 190 (V): H 8.336 8.336 8.694 -0.358 RESID 191 (E): N 125.398 125.398 125.390 0.008 RESID 191 (E): HA 5.134 5.134 4.810 0.324 RESID 191 (E): C 174.923 174.923 174.961 -0.038 RESID 191 (E): CA 53.616 53.616 54.851 -1.235 RESID 191 (E): CB 32.787 32.787 32.208 0.579 RESID 191 (E): H 9.137 9.137 8.445 0.692 RESID 192 (F): N 116.876 116.876 117.707 -0.831 RESID 192 (F): HA 5.462 5.462 5.356 0.106 RESID 192 (F): C 172.188 172.188 173.436 -1.248 RESID 192 (F): CA 56.038 56.038 56.239 -0.202 RESID 192 (F): CB 41.506 41.506 41.826 -0.320 RESID 192 (F): H 8.258 8.258 8.417 -0.159 RESID 193 (V): N 118.786 118.786 120.646 -1.860 RESID 193 (V): HA 4.759 4.759 4.476 0.283 RESID 193 (V): C 175.819 175.819 175.514 0.305 RESID 193 (V): CA 61.366 61.366 61.279 0.087 RESID 193 (V): CB 34.240 34.240 33.827 0.413 RESID 193 (V): H 8.480 8.480 8.108 0.372 RESID 194 (C): N 125.243 125.243 123.901 1.342 RESID 194 (C): HA 5.879 5.879 5.402 0.477 RESID 194 (C): C 174.790 174.790 174.293 0.497 RESID 194 (C): CA 51.194 51.194 58.093 -6.899 RESID 194 (C): CB 38.599 38.599 30.351 8.248 RESID 194 (C): H 9.176 9.176 9.210 -0.034 RESID 195 (C): N 121.659 121.659 120.626 1.033 RESID 195 (C): HA 5.375 5.375 4.874 0.501 RESID 195 (C): C 171.582 171.582 172.643 -1.061 RESID 195 (C): CA 53.131 53.131 57.966 -4.835 RESID 195 (C): CB 45.381 45.381 30.863 14.518 RESID 195 (C): H 9.619 9.619 8.874 0.745 RESID 196 (P): HA 4.734 4.734 4.659 0.075 RESID 196 (P): C 175.373 175.373 176.303 -0.930 RESID 196 (P): CA 63.304 63.304 63.072 0.232 RESID 196 (P): CB 32.302 32.302 31.717 0.585 N HA C CA CB H RESID 135 (C): -2.909 0.632 -1.434 -1.475 18.993 -0.010 RESID 136 (Q): -0.469 -0.035 0.113 0.145 -0.163 0.678 RESID 137 (F): 4.599 0.404 1.073 -0.303 -0.620 0.398 RESID 138 (S): -0.663 0.195 -0.681 1.136 0.595 0.091 RESID 139 (H): ----- 0.191 0.520 1.193 -0.739 0.469 RESID 140 (V): 0.631 -0.092 -0.582 0.514 1.100 -0.267 RESID 141 (N): -0.731 -0.040 0.854 0.360 -0.482 -0.032 RESID 142 (S): 0.518 -0.078 1.239 0.243 -0.747 0.446 RESID 143 (R): 1.914 -0.013 -0.634 -0.037 -0.933 0.208 RESID 144 (D): -0.964 0.036 -0.935 -0.199 -0.186 -0.081 RESID 145 (Q): -0.600 0.220 -0.229 -1.675 2.801 -0.319 RESID 146 (C): -4.670 -0.403 0.600 -1.550 14.293 -0.590 RESID 147 (N): -3.532 0.187 0.717 0.581 2.001 0.644 RESID 148 (D): 2.920 0.144 -2.791 -0.277 0.186 0.693 RESID 149 (Y): -4.960 -0.027 -0.538 -0.793 0.531 0.016 RESID 150 (Q): -0.897 -0.241 -0.840 -0.657 -1.022 -0.365 RESID 151 (H): -0.801 -0.177 0.720 1.177 -0.888 -0.213 RESID 152 (W): -0.811 0.263 -1.010 -1.459 0.261 -1.203 RESID 153 (K): 2.868 0.109 0.611 0.053 0.078 0.307 RESID 154 (D): 1.497 -0.149 0.983 -0.535 -1.206 0.451 RESID 155 (E): 2.146 -0.089 -0.776 -0.521 -0.323 0.091 RESID 156 (A): 1.357 -0.501 -0.881 0.545 -0.326 -0.546 RESID 157 (G): -4.580 ----- 0.307 0.456 ----- -0.148 RESID 158 (K): 0.177 -0.102 0.876 -0.157 1.080 0.084 RESID 159 (Q): -1.168 -0.144 2.535 -0.790 -1.081 -0.092 RESID 160 (C): -1.729 0.320 -1.044 -6.042 6.742 0.588 RESID 161 (K): -0.648 0.128 -1.803 0.010 -0.267 -0.510 RESID 162 (T): -5.017 0.105 0.534 -1.977 1.167 -0.843 RESID 163 (K): 2.444 0.117 -0.293 -1.051 -0.156 0.036 RESID 164 (K): -0.440 0.400 2.266 -1.214 0.400 0.089 RESID 165 (S): 3.299 0.268 -0.400 -0.858 1.104 0.716 RESID 166 (K): -5.116 -0.067 -3.612 0.516 -0.347 -0.700 RESID 167 (G): ----- ----- -0.699 1.276 ----- ----- RESID 168 (N): 1.010 0.195 -1.006 0.472 0.105 0.614 RESID 169 (K): -0.338 0.259 0.859 -0.679 -0.414 -0.217 RESID 170 (D): 4.650 -0.223 1.154 1.832 -2.037 0.017 RESID 171 (M): 1.139 -0.474 -0.611 1.208 -2.473 -0.625 RESID 172 (I): -3.766 0.090 1.150 -1.109 2.537 -0.371 RESID 173 (V): 2.760 -0.017 -0.271 0.301 -0.160 0.269 RESID 174 (R): 1.111 0.179 -0.312 -0.949 0.903 0.709 RESID 175 (S): -1.673 -0.087 -1.300 0.211 -0.786 -0.065 RESID 176 (F): -4.592 0.517 -0.155 -0.809 -0.118 -0.301 RESID 177 (A): -2.837 0.411 1.998 0.391 0.126 0.926 RESID 178 (V): -4.381 0.934 1.495 -1.558 1.762 -0.002 RESID 179 (L): -4.001 0.038 -2.107 -0.861 -1.144 -1.026 RESID 180 (E): -2.384 -0.315 -0.832 2.289 -1.474 -0.351 RESID 181 (P): ----- 0.542 1.811 0.017 -0.275 ----- RESID 182 (C): -2.925 -0.052 -1.959 -2.199 16.179 0.440 RESID 183 (A): 1.396 0.175 -2.103 -1.604 1.042 -0.488 RESID 184 (L): 1.126 0.233 -0.315 -0.315 -0.960 -0.150 RESID 185 (D): 1.265 -0.269 -0.202 1.622 -0.703 0.273 RESID 186 (M): -2.603 -0.047 1.845 0.054 0.514 -0.737 RESID 187 (F): 1.859 0.107 0.894 0.802 1.224 0.297 RESID 188 (T): -3.480 0.362 -1.447 -0.253 0.418 0.344 RESID 189 (G): -0.299 ----- -0.542 -0.277 ----- -0.690 RESID 190 (V): -2.219 0.575 9.989 -0.301 0.266 -0.358 RESID 191 (E): 0.008 0.324 -0.038 -1.235 0.579 0.692 RESID 192 (F): -0.831 0.106 -1.248 -0.202 -0.320 -0.159 RESID 193 (V): -1.860 0.283 0.305 0.087 0.413 0.372 RESID 194 (C): 1.342 0.477 0.497 -6.899 8.248 -0.034 RESID 195 (C): 1.033 0.501 -1.061 -4.835 14.518 0.745 RESID 196 (P): ----- 0.075 -0.930 0.232 0.585 ----- DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 58 Average Difference: 0.618 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 66 Average Difference: -0.054 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.762 ppm Count: 62 Average Difference: -0.005 +/- 1.777 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 63 Average Difference: 0.439 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 4.485 ppm Count: 60 Average Difference: -1.340 +/- 4.316 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 60 Average Difference: -0.009 +/- 0.486 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.439 0.021 RESID 134 (A): CA 52.163 52.163 51.599 0.564 RESID 134 (A): CB 19.708 19.708 19.908 -0.200 RESID 134 (A): H 7.972 7.972 8.098 -0.126 RESID 135 (C): N 117.054 117.054 119.970 -2.916 RESID 135 (C): HA 5.102 5.102 4.496 0.606 RESID 135 (C): C 173.377 173.377 175.265 -1.888 RESID 135 (C): CA 57.975 57.975 58.734 -0.760 RESID 135 (C): CB 46.350 46.350 27.064 19.286 RESID 135 (C): H 8.498 8.498 8.529 -0.031 RESID 136 (Q): N 119.289 119.289 119.942 -0.653 RESID 136 (Q): HA 4.706 4.706 4.711 -0.005 RESID 136 (Q): C 174.263 174.263 174.176 0.087 RESID 136 (Q): CA 54.585 54.585 54.335 0.250 RESID 136 (Q): CB 32.302 32.302 32.653 -0.351 RESID 136 (Q): H 9.304 9.304 8.603 0.701 RESID 137 (F): N 126.361 126.361 122.082 4.279 RESID 137 (F): HA 5.178 5.178 4.717 0.461 RESID 137 (F): C 175.508 175.508 174.579 0.929 RESID 137 (F): CA 56.522 56.522 56.781 -0.259 RESID 137 (F): CB 40.537 40.537 40.863 -0.326 RESID 137 (F): H 8.930 8.930 8.567 0.363 RESID 138 (S): N 119.986 119.986 120.036 -0.050 RESID 138 (S): HA 4.331 4.331 4.018 0.313 RESID 138 (S): C 170.416 170.416 171.093 -0.677 RESID 138 (S): CA 57.007 57.007 56.657 0.350 RESID 138 (S): CB 65.241 65.241 64.290 0.951 RESID 138 (S): H 8.157 8.157 7.977 0.180 RESID 139 (H): HA 4.902 4.902 4.838 0.064 RESID 139 (H): C 173.392 173.392 173.334 0.058 RESID 139 (H): CA 55.069 55.069 54.078 0.991 RESID 139 (H): CB 31.818 31.818 33.089 -1.271 RESID 139 (H): H 8.013 8.013 7.443 0.570 RESID 140 (V): N 122.103 122.103 121.515 0.588 RESID 140 (V): HA 4.279 4.279 4.376 -0.097 RESID 140 (V): C 173.600 173.600 174.185 -0.585 RESID 140 (V): CA 61.850 61.850 61.356 0.494 RESID 140 (V): CB 34.724 34.724 33.555 1.169 RESID 140 (V): H 8.899 8.899 9.159 -0.260 RESID 141 (N): N 122.599 122.599 123.303 -0.704 RESID 141 (N): HA 5.121 5.121 5.166 -0.045 RESID 141 (N): C 174.540 174.540 173.710 0.830 RESID 141 (N): CA 52.647 52.647 52.272 0.375 RESID 141 (N): CB 41.021 41.021 41.554 -0.533 RESID 141 (N): H 8.622 8.622 8.663 -0.041 RESID 142 (S): N 118.090 118.090 117.551 0.539 RESID 142 (S): HA 4.706 4.706 4.795 -0.089 RESID 142 (S): C 174.769 174.769 173.549 1.220 RESID 142 (S): CA 57.491 57.491 57.168 0.323 RESID 142 (S): CB 64.757 64.757 65.573 -0.816 RESID 142 (S): H 8.733 8.733 8.292 0.441 RESID 143 (R): N 122.211 122.211 120.222 1.989 RESID 143 (R): HA 4.265 4.265 4.285 -0.020 RESID 143 (R): C 176.454 176.454 177.074 -0.620 RESID 143 (R): CA 57.975 57.975 57.922 0.053 RESID 143 (R): CB 29.396 29.396 30.270 -0.874 RESID 143 (R): H 8.818 8.818 8.579 0.239 RESID 144 (D): N 116.920 116.920 118.283 -1.363 RESID 144 (D): HA 4.655 4.655 4.617 0.038 RESID 144 (D): C 175.611 175.611 176.310 -0.699 RESID 144 (D): CA 54.585 54.585 54.717 -0.132 RESID 144 (D): CB 41.021 41.021 41.081 -0.060 RESID 144 (D): H 8.449 8.449 8.539 -0.090 RESID 145 (Q): N 119.023 119.023 119.803 -0.780 RESID 145 (Q): HA 4.523 4.523 4.314 0.209 RESID 145 (Q): C 174.263 174.263 174.395 -0.132 RESID 145 (Q): CA 55.069 55.069 56.563 -1.494 RESID 145 (Q): CB 30.365 30.365 27.621 2.744 RESID 145 (Q): H 7.968 7.968 8.297 -0.330 RESID 146 (C): N 120.652 120.652 125.527 -4.875 RESID 146 (C): HA 4.907 4.907 5.377 -0.470 RESID 146 (C): C 174.263 174.263 173.618 0.645 RESID 146 (C): CA 56.038 56.038 57.448 -1.410 RESID 146 (C): CB 41.021 41.021 27.846 13.175 RESID 146 (C): H 8.221 8.221 8.946 -0.725 RESID 147 (N): N 123.095 123.095 127.149 -4.054 RESID 147 (N): HA 5.168 5.168 5.040 0.128 RESID 147 (N): C 174.574 174.574 173.262 1.312 RESID 147 (N): CA 52.647 52.647 51.886 0.761 RESID 147 (N): CB 43.928 43.928 42.797 1.131 RESID 147 (N): H 9.126 9.126 8.574 0.552 RESID 148 (D): N 121.585 121.585 118.665 2.920 RESID 148 (D): HA 5.141 5.141 4.894 0.247 RESID 148 (D): C 174.302 174.302 177.178 -2.876 RESID 148 (D): CA 53.616 53.616 54.122 -0.506 RESID 148 (D): CB 41.990 41.990 42.055 -0.065 RESID 148 (D): H 9.053 9.053 8.291 0.762 RESID 149 (Y): N 118.208 118.208 123.251 -5.043 RESID 149 (Y): HA 4.257 4.257 4.280 -0.023 RESID 149 (Y): C 176.830 176.830 177.336 -0.506 RESID 149 (Y): CA 63.304 63.304 64.038 -0.734 RESID 149 (Y): CB 39.568 39.568 39.012 0.556 RESID 149 (Y): H 9.149 9.149 9.253 -0.104 RESID 150 (Q): N 117.068 117.068 118.109 -1.041 RESID 150 (Q): HA 3.743 3.743 3.991 -0.248 RESID 150 (Q): C 177.504 177.504 178.339 -0.835 RESID 150 (Q): CA 58.944 58.944 59.575 -0.631 RESID 150 (Q): CB 27.458 27.458 28.600 -1.142 RESID 150 (Q): H 8.493 8.493 8.748 -0.255 RESID 151 (H): N 118.964 118.964 119.880 -0.916 RESID 151 (H): HA 3.968 3.968 4.227 -0.259 RESID 151 (H): C 178.398 178.398 177.729 0.669 RESID 151 (H): CA 59.913 59.913 59.145 0.768 RESID 151 (H): CB 28.912 28.912 29.224 -0.311 RESID 151 (H): H 8.382 8.382 9.201 -0.819 RESID 152 (W): N 119.208 119.208 120.387 -1.179 RESID 152 (W): HA 4.593 4.593 4.286 0.307 RESID 152 (W): C 177.283 177.283 178.541 -1.258 RESID 152 (W): CA 58.460 58.460 60.058 -1.598 RESID 152 (W): CB 29.880 29.880 29.551 0.329 RESID 152 (W): H 7.639 7.639 8.828 -1.189 RESID 153 (K): N 122.259 122.259 119.365 2.894 RESID 153 (K): HA 2.568 2.568 2.482 0.086 RESID 153 (K): C 179.409 179.409 178.790 0.619 RESID 153 (K): CA 59.428 59.428 59.396 0.032 RESID 153 (K): CB 31.818 31.818 31.728 0.090 RESID 153 (K): H 8.469 8.469 8.147 0.322 RESID 154 (D): N 120.289 120.289 118.774 1.515 RESID 154 (D): HA 4.184 4.184 4.316 -0.132 RESID 154 (D): C 179.046 179.046 178.084 0.962 RESID 154 (D): CA 57.007 57.007 57.552 -0.545 RESID 154 (D): CB 39.568 39.568 40.739 -1.171 RESID 154 (D): H 8.097 8.097 7.618 0.479 RESID 155 (E): N 123.229 123.229 121.054 2.175 RESID 155 (E): HA 3.825 3.825 3.916 -0.091 RESID 155 (E): C 177.841 177.841 178.614 -0.773 RESID 155 (E): CA 58.944 58.944 59.455 -0.511 RESID 155 (E): CB 29.396 29.396 29.719 -0.323 RESID 155 (E): H 8.264 8.264 8.142 0.122 RESID 156 (A): N 121.555 121.555 120.240 1.315 RESID 156 (A): HA 2.681 2.681 3.181 -0.500 RESID 156 (A): C 178.190 178.190 179.079 -0.889 RESID 156 (A): CA 55.069 55.069 54.535 0.534 RESID 156 (A): CB 17.286 17.286 17.627 -0.341 RESID 156 (A): H 8.086 8.086 8.632 -0.546 RESID 157 (G): N 101.908 101.908 106.447 -4.539 RESID 157 (G): C 176.493 176.493 176.218 0.275 RESID 157 (G): CA 47.319 47.319 46.837 0.482 RESID 157 (G): H 7.258 7.258 7.408 -0.150 RESID 158 (K): N 122.644 122.644 122.490 0.154 RESID 158 (K): HA 3.822 3.822 3.916 -0.094 RESID 158 (K): C 179.681 179.681 178.745 0.936 RESID 158 (K): CA 59.428 59.428 59.615 -0.187 RESID 158 (K): CB 33.271 33.271 32.189 1.082 RESID 158 (K): H 7.926 7.926 7.836 0.090 RESID 159 (Q): N 118.097 118.097 119.211 -1.114 RESID 159 (Q): HA 3.901 3.901 4.047 -0.146 RESID 159 (Q): C 180.679 180.679 178.147 2.532 RESID 159 (Q): CA 58.460 58.460 59.281 -0.821 RESID 159 (Q): CB 27.458 27.458 28.538 -1.080 RESID 159 (Q): H 8.385 8.385 8.492 -0.107 RESID 160 (C): N 116.111 116.111 117.581 -1.470 RESID 160 (C): HA 4.675 4.675 4.361 0.314 RESID 160 (C): C 175.806 175.806 176.728 -0.922 RESID 160 (C): CA 55.069 55.069 61.047 -5.978 RESID 160 (C): CB 33.271 33.271 26.516 6.755 RESID 160 (C): H 8.235 8.235 7.649 0.586 RESID 161 (K): N 117.831 117.831 118.438 -0.607 RESID 161 (K): HA 4.265 4.265 4.135 0.130 RESID 161 (K): C 176.998 176.998 178.715 -1.717 RESID 161 (K): CA 58.944 58.944 58.904 0.040 RESID 161 (K): CB 32.302 32.302 32.599 -0.297 RESID 161 (K): H 7.562 7.562 7.990 -0.428 RESID 162 (T): N 107.472 107.472 112.484 -5.012 RESID 162 (T): HA 4.183 4.183 4.079 0.104 RESID 162 (T): C 175.313 175.313 174.699 0.614 RESID 162 (T): CA 62.819 62.819 64.629 -1.810 RESID 162 (T): CB 70.085 70.085 68.980 1.105 RESID 162 (T): H 7.294 7.294 8.162 -0.868 RESID 163 (K): N 123.118 123.118 119.799 3.319 RESID 163 (K): HA 4.404 4.404 4.380 0.024 RESID 163 (K): C 175.041 175.041 175.589 -0.548 RESID 163 (K): CA 55.553 55.553 55.862 -0.309 RESID 163 (K): CB 33.271 33.271 33.448 -0.177 RESID 163 (K): H 7.514 7.514 7.444 0.070 RESID 164 (K): N 118.897 118.897 117.878 1.019 RESID 164 (K): HA 4.980 4.980 4.782 0.198 RESID 164 (K): C 177.296 177.296 175.562 1.734 RESID 164 (K): CA 53.616 53.616 54.272 -0.656 RESID 164 (K): CB 34.724 34.724 35.327 -0.603 RESID 164 (K): H 8.163 8.163 8.051 0.112 RESID 165 (S): N 118.127 118.127 116.110 2.017 RESID 165 (S): HA 4.632 4.632 4.327 0.305 RESID 165 (S): C 175.533 175.533 176.094 -0.561 RESID 165 (S): CA 57.007 57.007 58.185 -1.178 RESID 165 (S): CB 65.241 65.241 64.919 0.322 RESID 165 (S): H 9.057 9.057 8.234 0.823 RESID 166 (K): N 116.351 116.351 122.664 -6.313 RESID 166 (K): HA 4.155 4.155 4.140 0.015 RESID 166 (K): C 173.900 173.900 177.825 -3.925 RESID 166 (K): CA 58.460 58.460 58.322 0.138 RESID 166 (K): CB 31.818 31.818 32.004 -0.186 RESID 166 (K): H 7.997 7.997 8.715 -0.718 RESID 167 (G): C 173.041 173.041 173.955 -0.914 RESID 167 (G): CA 45.381 45.381 44.208 1.173 RESID 168 (N): N 117.305 117.305 115.992 1.313 RESID 168 (N): HA 4.427 4.427 4.265 0.162 RESID 168 (N): C 173.967 173.967 174.565 -0.598 RESID 168 (N): CA 54.100 54.100 54.030 0.070 RESID 168 (N): CB 37.631 37.631 36.787 0.844 RESID 168 (N): H 8.411 8.411 8.162 0.249 RESID 169 (K): N 118.275 118.275 117.911 0.364 RESID 169 (K): HA 4.544 4.544 4.462 0.082 RESID 169 (K): C 175.844 175.844 175.217 0.627 RESID 169 (K): CA 55.069 55.069 54.538 0.531 RESID 169 (K): CB 33.756 33.756 35.157 -1.401 RESID 169 (K): H 7.526 7.526 7.473 0.053 RESID 170 (D): N 122.866 122.866 119.252 3.614 RESID 170 (D): HA 4.662 4.662 4.842 -0.180 RESID 170 (D): C 175.922 175.922 175.032 0.890 RESID 170 (D): CA 55.069 55.069 53.514 1.555 RESID 170 (D): CB 41.506 41.506 42.872 -1.366 RESID 170 (D): H 8.422 8.422 8.503 -0.081 RESID 171 (M): N 120.149 120.149 119.781 0.368 RESID 171 (M): HA 4.617 4.617 5.086 -0.469 RESID 171 (M): C 174.393 174.393 175.059 -0.666 RESID 171 (M): CA 56.038 56.038 54.654 1.384 RESID 171 (M): CB 34.240 34.240 36.527 -2.287 RESID 171 (M): H 8.094 8.094 8.619 -0.525 RESID 172 (I): N 114.025 114.025 117.891 -3.866 RESID 172 (I): HA 4.588 4.588 4.433 0.155 RESID 172 (I): C 175.702 175.702 174.172 1.530 RESID 172 (I): CA 58.944 58.944 59.851 -0.907 RESID 172 (I): CB 41.990 41.990 39.482 2.508 RESID 172 (I): H 8.607 8.607 8.917 -0.310 RESID 173 (V): N 123.258 123.258 120.498 2.760 RESID 173 (V): HA 4.595 4.595 4.605 -0.010 RESID 173 (V): C 175.780 175.780 176.037 -0.257 RESID 173 (V): CA 62.335 62.335 62.060 0.275 RESID 173 (V): CB 32.302 32.302 32.467 -0.165 RESID 173 (V): H 8.470 8.470 8.200 0.270 RESID 174 (R): N 130.996 130.996 129.732 1.264 RESID 174 (R): HA 4.480 4.480 4.308 0.172 RESID 174 (R): C 175.870 175.870 176.219 -0.349 RESID 174 (R): CA 56.522 56.522 57.514 -0.992 RESID 174 (R): CB 31.818 31.818 30.890 0.928 RESID 174 (R): H 9.371 9.371 8.665 0.706 RESID 175 (S): N 110.900 110.900 112.376 -1.476 RESID 175 (S): HA 4.699 4.699 4.787 -0.088 RESID 175 (S): C 171.725 171.725 172.948 -1.223 RESID 175 (S): CA 57.491 57.491 56.892 0.599 RESID 175 (S): CB 64.757 64.757 65.492 -0.734 RESID 175 (S): H 7.742 7.742 7.772 -0.030 RESID 176 (F): N 117.024 117.024 121.894 -4.870 RESID 176 (F): HA 5.540 5.540 5.129 0.411 RESID 176 (F): C 172.941 172.941 173.328 -0.387 RESID 176 (F): CA 57.491 57.491 58.331 -0.840 RESID 176 (F): CB 41.990 41.990 42.172 -0.181 RESID 176 (F): H 8.234 8.234 8.465 -0.231 RESID 177 (A): N 124.428 124.428 127.299 -2.871 RESID 177 (A): HA 4.546 4.546 4.057 0.489 RESID 177 (A): C 176.337 176.337 174.194 2.143 RESID 177 (A): CA 51.678 51.678 51.252 0.426 RESID 177 (A): CB 22.130 22.130 21.979 0.151 RESID 177 (A): H 9.206 9.206 8.373 0.833 RESID 178 (V): N 114.195 114.195 118.584 -4.389 RESID 178 (V): HA 4.452 4.452 3.527 0.925 RESID 178 (V): C 175.844 175.844 174.355 1.489 RESID 178 (V): CA 61.366 61.366 62.943 -1.577 RESID 178 (V): CB 33.271 33.271 31.505 1.766 RESID 178 (V): H 7.958 7.958 7.974 -0.016 RESID 179 (L): N 119.734 119.734 123.830 -4.096 RESID 179 (L): HA 4.532 4.532 4.493 0.039 RESID 179 (L): C 175.598 175.598 177.709 -2.111 RESID 179 (L): CA 53.131 53.131 53.993 -0.862 RESID 179 (L): CB 41.506 41.506 42.644 -1.138 RESID 179 (L): H 7.404 7.404 8.423 -1.019 RESID 180 (E): N 116.935 116.935 119.326 -2.391 RESID 180 (E): HA 4.277 4.277 4.589 -0.312 RESID 180 (E): C 173.913 173.913 174.745 -0.832 RESID 180 (E): CA 56.522 56.522 54.244 2.278 RESID 180 (E): CB 28.427 28.427 29.905 -1.478 RESID 180 (E): H 7.962 7.962 8.313 -0.351 RESID 181 (P): HA 4.970 4.970 4.486 0.484 RESID 181 (P): C 177.452 177.452 175.515 1.937 RESID 181 (P): CA 62.819 62.819 62.785 0.034 RESID 181 (P): CB 32.302 32.302 32.664 -0.362 RESID 182 (C): N 117.875 117.875 120.413 -2.538 RESID 182 (C): HA 4.819 4.819 4.776 0.043 RESID 182 (C): C 172.799 172.799 174.946 -2.147 RESID 182 (C): CA 54.585 54.585 56.631 -2.046 RESID 182 (C): CB 46.350 46.350 30.207 16.143 RESID 182 (C): H 8.637 8.637 8.090 0.547 RESID 183 (A): N 124.162 124.162 122.759 1.403 RESID 183 (A): HA 4.247 4.247 4.069 0.178 RESID 183 (A): C 176.078 176.078 178.181 -2.103 RESID 183 (A): CA 51.194 51.194 52.795 -1.601 RESID 183 (A): CB 20.192 20.192 19.142 1.050 RESID 183 (A): H 8.168 8.168 8.652 -0.484 RESID 184 (L): N 120.704 120.704 119.556 1.148 RESID 184 (L): HA 4.139 4.139 3.909 0.230 RESID 184 (L): C 176.933 176.933 177.228 -0.295 RESID 184 (L): CA 57.491 57.491 57.801 -0.310 RESID 184 (L): CB 41.021 41.021 41.979 -0.958 RESID 184 (L): H 8.320 8.320 8.467 -0.147 RESID 185 (D): N 119.978 119.978 118.776 1.202 RESID 185 (D): HA 4.398 4.398 4.674 -0.276 RESID 185 (D): C 174.378 174.378 174.570 -0.192 RESID 185 (D): CA 55.553 55.553 53.944 1.609 RESID 185 (D): CB 40.053 40.053 40.721 -0.668 RESID 185 (D): H 8.586 8.586 8.320 0.266 RESID 186 (M): N 115.143 115.143 117.753 -2.610 RESID 186 (M): HA 4.820 4.820 4.871 -0.051 RESID 186 (M): C 175.365 175.365 173.501 1.864 RESID 186 (M): CA 55.069 55.069 55.033 0.036 RESID 186 (M): CB 38.599 38.599 38.104 0.495 RESID 186 (M): H 7.085 7.085 7.822 -0.737 RESID 187 (F): N 119.534 119.534 117.687 1.847 RESID 187 (F): HA 5.538 5.538 5.432 0.106 RESID 187 (F): C 177.828 177.828 176.936 0.892 RESID 187 (F): CA 57.975 57.975 57.172 0.803 RESID 187 (F): CB 43.928 43.928 42.693 1.236 RESID 187 (F): H 9.664 9.664 9.367 0.297 RESID 188 (T): N 113.981 113.981 117.462 -3.481 RESID 188 (T): HA 4.955 4.955 4.583 0.372 RESID 188 (T): C 173.317 173.317 174.764 -1.447 RESID 188 (T): CA 63.304 63.304 63.598 -0.294 RESID 188 (T): CB 70.085 70.085 69.651 0.434 RESID 188 (T): H 8.923 8.923 8.576 0.347 RESID 189 (G): N 105.991 105.991 106.456 -0.465 RESID 189 (G): C 170.234 170.234 170.897 -0.663 RESID 189 (G): CA 44.897 44.897 45.223 -0.326 RESID 189 (G): H 6.724 6.724 7.418 -0.694 RESID 190 (V): N 116.180 116.180 118.534 -2.354 RESID 190 (V): HA 4.874 4.874 4.328 0.546 RESID 190 (V): C 182.818 182.818 173.049 9.769 RESID 190 (V): CA 58.944 58.944 59.487 -0.543 RESID 190 (V): CB 35.209 35.209 35.769 -0.560 RESID 190 (V): H 8.336 8.336 8.661 -0.325 RESID 191 (E): N 125.398 125.398 125.852 -0.454 RESID 191 (E): HA 5.134 5.134 4.819 0.315 RESID 191 (E): C 174.923 174.923 174.922 0.001 RESID 191 (E): CA 53.616 53.616 54.855 -1.239 RESID 191 (E): CB 32.787 32.787 32.223 0.564 RESID 191 (E): H 9.137 9.137 8.439 0.698 RESID 192 (F): N 116.876 116.876 117.634 -0.758 RESID 192 (F): HA 5.462 5.462 5.364 0.098 RESID 192 (F): C 172.188 172.188 173.429 -1.241 RESID 192 (F): CA 56.038 56.038 56.294 -0.256 RESID 192 (F): CB 41.506 41.506 41.832 -0.326 RESID 192 (F): H 8.258 8.258 8.442 -0.184 RESID 193 (V): N 118.786 118.786 120.659 -1.873 RESID 193 (V): HA 4.759 4.759 4.475 0.284 RESID 193 (V): C 175.819 175.819 175.486 0.333 RESID 193 (V): CA 61.366 61.366 61.261 0.105 RESID 193 (V): CB 34.240 34.240 33.856 0.384 RESID 193 (V): H 8.480 8.480 8.130 0.350 RESID 194 (C): N 125.243 125.243 123.988 1.255 RESID 194 (C): HA 5.879 5.879 5.402 0.477 RESID 194 (C): C 174.790 174.790 174.297 0.493 RESID 194 (C): CA 51.194 51.194 58.091 -6.897 RESID 194 (C): CB 38.599 38.599 30.351 8.248 RESID 194 (C): H 9.176 9.176 9.198 -0.022 RESID 195 (C): N 121.659 121.659 120.669 0.990 RESID 195 (C): HA 5.375 5.375 4.871 0.504 RESID 195 (C): C 171.582 171.582 172.630 -1.048 RESID 195 (C): CA 53.131 53.131 58.019 -4.888 RESID 195 (C): CB 45.381 45.381 30.867 14.514 RESID 195 (C): H 9.619 9.619 8.888 0.731 RESID 196 (P): HA 4.734 4.734 4.679 0.055 RESID 196 (P): C 175.373 175.373 176.407 -1.034 RESID 196 (P): CA 63.304 63.304 63.109 0.195 RESID 196 (P): CB 32.302 32.302 31.730 0.572 N HA C CA CB H RESID 135 (C): -2.916 0.606 -1.888 -0.760 19.286 -0.031 RESID 136 (Q): -0.653 -0.005 0.087 0.250 -0.351 0.701 RESID 137 (F): 4.279 0.461 0.929 -0.259 -0.326 0.363 RESID 138 (S): -0.050 0.313 -0.677 0.350 0.951 0.180 RESID 139 (H): ----- 0.064 0.058 0.991 -1.271 0.570 RESID 140 (V): 0.588 -0.097 -0.585 0.494 1.169 -0.260 RESID 141 (N): -0.704 -0.045 0.830 0.375 -0.533 -0.041 RESID 142 (S): 0.539 -0.089 1.220 0.323 -0.816 0.441 RESID 143 (R): 1.989 -0.020 -0.620 0.053 -0.874 0.239 RESID 144 (D): -1.363 0.038 -0.699 -0.132 -0.060 -0.090 RESID 145 (Q): -0.780 0.209 -0.132 -1.494 2.744 -0.330 RESID 146 (C): -4.875 -0.470 0.645 -1.410 13.175 -0.725 RESID 147 (N): -4.054 0.128 1.312 0.761 1.131 0.552 RESID 148 (D): 2.920 0.247 -2.876 -0.506 -0.065 0.762 RESID 149 (Y): -5.043 -0.023 -0.506 -0.734 0.556 -0.104 RESID 150 (Q): -1.041 -0.248 -0.835 -0.631 -1.142 -0.255 RESID 151 (H): -0.916 -0.259 0.669 0.768 -0.311 -0.819 RESID 152 (W): -1.179 0.307 -1.258 -1.598 0.329 -1.189 RESID 153 (K): 2.894 0.086 0.619 0.032 0.090 0.322 RESID 154 (D): 1.515 -0.132 0.962 -0.545 -1.171 0.479 RESID 155 (E): 2.175 -0.091 -0.773 -0.511 -0.323 0.122 RESID 156 (A): 1.315 -0.500 -0.889 0.534 -0.341 -0.546 RESID 157 (G): -4.539 ----- 0.275 0.482 ----- -0.150 RESID 158 (K): 0.154 -0.094 0.936 -0.187 1.082 0.090 RESID 159 (Q): -1.114 -0.146 2.532 -0.821 -1.080 -0.107 RESID 160 (C): -1.470 0.314 -0.922 -5.978 6.755 0.586 RESID 161 (K): -0.607 0.130 -1.717 0.040 -0.297 -0.428 RESID 162 (T): -5.012 0.104 0.614 -1.810 1.105 -0.868 RESID 163 (K): 3.319 0.024 -0.548 -0.309 -0.177 0.070 RESID 164 (K): 1.019 0.198 1.734 -0.656 -0.603 0.112 RESID 165 (S): 2.017 0.305 -0.561 -1.178 0.322 0.823 RESID 166 (K): -6.313 0.015 -3.925 0.138 -0.186 -0.718 RESID 167 (G): ----- ----- -0.914 1.173 ----- ----- RESID 168 (N): 1.313 0.162 -0.598 0.070 0.844 0.249 RESID 169 (K): 0.364 0.082 0.627 0.531 -1.401 0.053 RESID 170 (D): 3.614 -0.180 0.890 1.555 -1.366 -0.081 RESID 171 (M): 0.368 -0.469 -0.666 1.384 -2.287 -0.525 RESID 172 (I): -3.866 0.155 1.530 -0.907 2.508 -0.310 RESID 173 (V): 2.760 -0.010 -0.257 0.275 -0.165 0.270 RESID 174 (R): 1.264 0.172 -0.349 -0.992 0.928 0.706 RESID 175 (S): -1.476 -0.088 -1.223 0.599 -0.734 -0.030 RESID 176 (F): -4.870 0.411 -0.387 -0.840 -0.181 -0.231 RESID 177 (A): -2.871 0.489 2.143 0.426 0.151 0.833 RESID 178 (V): -4.389 0.925 1.489 -1.577 1.766 -0.016 RESID 179 (L): -4.096 0.039 -2.111 -0.862 -1.138 -1.019 RESID 180 (E): -2.391 -0.312 -0.832 2.278 -1.478 -0.351 RESID 181 (P): ----- 0.484 1.937 0.034 -0.362 ----- RESID 182 (C): -2.538 0.043 -2.147 -2.046 16.143 0.547 RESID 183 (A): 1.403 0.178 -2.103 -1.601 1.050 -0.484 RESID 184 (L): 1.148 0.230 -0.295 -0.310 -0.958 -0.147 RESID 185 (D): 1.202 -0.276 -0.192 1.609 -0.668 0.266 RESID 186 (M): -2.610 -0.051 1.864 0.036 0.495 -0.737 RESID 187 (F): 1.847 0.106 0.892 0.803 1.236 0.297 RESID 188 (T): -3.481 0.372 -1.447 -0.294 0.434 0.347 RESID 189 (G): -0.465 ----- -0.663 -0.326 ----- -0.694 RESID 190 (V): -2.354 0.546 9.769 -0.543 -0.560 -0.325 RESID 191 (E): -0.454 0.315 0.001 -1.239 0.564 0.698 RESID 192 (F): -0.758 0.098 -1.241 -0.256 -0.326 -0.184 RESID 193 (V): -1.873 0.284 0.333 0.105 0.384 0.350 RESID 194 (C): 1.255 0.477 0.493 -6.897 8.248 -0.022 RESID 195 (C): 0.990 0.504 -1.048 -4.888 14.514 0.731 RESID 196 (P): ----- 0.055 -1.034 0.195 0.572 ----- DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 58 Average Difference: 0.670 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 66 Average Difference: -0.052 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.765 ppm Count: 62 Average Difference: 0.025 +/- 1.779 ppm DATA CS_STAT_INFO CA RMS: 1.572 ppm Count: 63 Average Difference: 0.411 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 4.440 ppm Count: 60 Average Difference: -1.280 +/- 4.287 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 60 Average Difference: 0.003 +/- 0.491 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.416 0.044 RESID 134 (A): CA 52.163 52.163 51.977 0.186 RESID 134 (A): CB 19.708 19.708 19.549 0.159 RESID 134 (A): H 7.972 7.972 8.228 -0.256 RESID 135 (C): N 117.054 117.054 120.436 -3.382 RESID 135 (C): HA 5.102 5.102 4.452 0.650 RESID 135 (C): C 173.377 173.377 174.952 -1.575 RESID 135 (C): CA 57.975 57.975 59.401 -1.426 RESID 135 (C): CB 46.350 46.350 27.307 19.043 RESID 135 (C): H 8.498 8.498 8.515 -0.017 RESID 136 (Q): N 119.289 119.289 119.923 -0.634 RESID 136 (Q): HA 4.706 4.706 4.717 -0.011 RESID 136 (Q): C 174.263 174.263 174.183 0.080 RESID 136 (Q): CA 54.585 54.585 54.316 0.269 RESID 136 (Q): CB 32.302 32.302 32.659 -0.357 RESID 136 (Q): H 9.304 9.304 8.520 0.784 RESID 137 (F): N 126.361 126.361 121.803 4.558 RESID 137 (F): HA 5.178 5.178 4.748 0.430 RESID 137 (F): C 175.508 175.508 174.521 0.987 RESID 137 (F): CA 56.522 56.522 57.054 -0.532 RESID 137 (F): CB 40.537 40.537 41.019 -0.482 RESID 137 (F): H 8.930 8.930 8.545 0.385 RESID 138 (S): N 119.986 119.986 120.588 -0.602 RESID 138 (S): HA 4.331 4.331 4.139 0.192 RESID 138 (S): C 170.416 170.416 171.095 -0.679 RESID 138 (S): CA 57.007 57.007 55.886 1.121 RESID 138 (S): CB 65.241 65.241 64.659 0.582 RESID 138 (S): H 8.157 8.157 8.068 0.089 RESID 139 (H): HA 4.902 4.902 4.699 0.203 RESID 139 (H): C 173.392 173.392 172.988 0.404 RESID 139 (H): CA 55.069 55.069 53.888 1.181 RESID 139 (H): CB 31.818 31.818 32.566 -0.748 RESID 139 (H): H 8.013 8.013 7.513 0.500 RESID 140 (V): N 122.103 122.103 121.355 0.748 RESID 140 (V): HA 4.279 4.279 4.335 -0.056 RESID 140 (V): C 173.600 173.600 174.165 -0.565 RESID 140 (V): CA 61.850 61.850 61.715 0.135 RESID 140 (V): CB 34.724 34.724 34.353 0.371 RESID 140 (V): H 8.899 8.899 9.187 -0.288 RESID 141 (N): N 122.599 122.599 124.158 -1.559 RESID 141 (N): HA 5.121 5.121 5.228 -0.107 RESID 141 (N): C 174.540 174.540 173.708 0.832 RESID 141 (N): CA 52.647 52.647 52.239 0.408 RESID 141 (N): CB 41.021 41.021 41.379 -0.358 RESID 141 (N): H 8.622 8.622 8.624 -0.002 RESID 142 (S): N 118.090 118.090 116.082 2.008 RESID 142 (S): HA 4.706 4.706 4.890 -0.184 RESID 142 (S): C 174.769 174.769 174.818 -0.049 RESID 142 (S): CA 57.491 57.491 56.765 0.726 RESID 142 (S): CB 64.757 64.757 65.737 -0.980 RESID 142 (S): H 8.733 8.733 8.460 0.273 RESID 143 (R): N 122.211 122.211 119.772 2.439 RESID 143 (R): HA 4.265 4.265 4.325 -0.060 RESID 143 (R): C 176.454 176.454 177.199 -0.745 RESID 143 (R): CA 57.975 57.975 58.089 -0.114 RESID 143 (R): CB 29.396 29.396 30.044 -0.648 RESID 143 (R): H 8.818 8.818 8.728 0.090 RESID 144 (D): N 116.920 116.920 118.683 -1.763 RESID 144 (D): HA 4.655 4.655 4.630 0.025 RESID 144 (D): C 175.611 175.611 176.491 -0.880 RESID 144 (D): CA 54.585 54.585 54.552 0.033 RESID 144 (D): CB 41.021 41.021 41.189 -0.168 RESID 144 (D): H 8.449 8.449 8.463 -0.014 RESID 145 (Q): N 119.023 119.023 119.685 -0.662 RESID 145 (Q): HA 4.523 4.523 4.303 0.220 RESID 145 (Q): C 174.263 174.263 174.498 -0.235 RESID 145 (Q): CA 55.069 55.069 56.731 -1.662 RESID 145 (Q): CB 30.365 30.365 27.570 2.795 RESID 145 (Q): H 7.968 7.968 8.303 -0.335 RESID 146 (C): N 120.652 120.652 125.572 -4.920 RESID 146 (C): HA 4.907 4.907 5.383 -0.476 RESID 146 (C): C 174.263 174.263 173.615 0.648 RESID 146 (C): CA 56.038 56.038 57.452 -1.414 RESID 146 (C): CB 41.021 41.021 27.868 13.153 RESID 146 (C): H 8.221 8.221 8.930 -0.709 RESID 147 (N): N 123.095 123.095 127.021 -3.926 RESID 147 (N): HA 5.168 5.168 5.046 0.122 RESID 147 (N): C 174.574 174.574 173.257 1.317 RESID 147 (N): CA 52.647 52.647 51.850 0.797 RESID 147 (N): CB 43.928 43.928 43.071 0.857 RESID 147 (N): H 9.126 9.126 8.511 0.615 RESID 148 (D): N 121.585 121.585 118.396 3.189 RESID 148 (D): HA 5.141 5.141 4.936 0.205 RESID 148 (D): C 174.302 174.302 177.136 -2.834 RESID 148 (D): CA 53.616 53.616 53.990 -0.374 RESID 148 (D): CB 41.990 41.990 41.735 0.255 RESID 148 (D): H 9.053 9.053 8.274 0.779 RESID 149 (Y): N 118.208 118.208 123.252 -5.044 RESID 149 (Y): HA 4.257 4.257 4.303 -0.046 RESID 149 (Y): C 176.830 176.830 177.467 -0.637 RESID 149 (Y): CA 63.304 63.304 64.527 -1.223 RESID 149 (Y): CB 39.568 39.568 39.165 0.403 RESID 149 (Y): H 9.149 9.149 8.738 0.411 RESID 150 (Q): N 117.068 117.068 118.084 -1.016 RESID 150 (Q): HA 3.743 3.743 3.965 -0.222 RESID 150 (Q): C 177.504 177.504 178.282 -0.778 RESID 150 (Q): CA 58.944 58.944 59.704 -0.760 RESID 150 (Q): CB 27.458 27.458 28.678 -1.220 RESID 150 (Q): H 8.493 8.493 8.760 -0.267 RESID 151 (H): N 118.964 118.964 119.023 -0.059 RESID 151 (H): HA 3.968 3.968 4.166 -0.198 RESID 151 (H): C 178.398 178.398 177.399 0.999 RESID 151 (H): CA 59.913 59.913 59.104 0.809 RESID 151 (H): CB 28.912 28.912 29.211 -0.299 RESID 151 (H): H 8.382 8.382 9.199 -0.817 RESID 152 (W): N 119.208 119.208 120.387 -1.179 RESID 152 (W): HA 4.593 4.593 4.286 0.307 RESID 152 (W): C 177.283 177.283 178.538 -1.255 RESID 152 (W): CA 58.460 58.460 60.040 -1.580 RESID 152 (W): CB 29.880 29.880 29.550 0.330 RESID 152 (W): H 7.639 7.639 8.832 -1.193 RESID 153 (K): N 122.259 122.259 119.276 2.983 RESID 153 (K): HA 2.568 2.568 2.463 0.105 RESID 153 (K): C 179.409 179.409 178.730 0.679 RESID 153 (K): CA 59.428 59.428 59.380 0.048 RESID 153 (K): CB 31.818 31.818 31.818 0.000 RESID 153 (K): H 8.469 8.469 8.112 0.357 RESID 154 (D): N 120.289 120.289 118.908 1.381 RESID 154 (D): HA 4.184 4.184 4.331 -0.147 RESID 154 (D): C 179.046 179.046 178.147 0.899 RESID 154 (D): CA 57.007 57.007 57.296 -0.289 RESID 154 (D): CB 39.568 39.568 40.553 -0.985 RESID 154 (D): H 8.097 8.097 7.666 0.431 RESID 155 (E): N 123.229 123.229 120.818 2.411 RESID 155 (E): HA 3.825 3.825 3.892 -0.067 RESID 155 (E): C 177.841 177.841 178.599 -0.758 RESID 155 (E): CA 58.944 58.944 59.463 -0.519 RESID 155 (E): CB 29.396 29.396 29.782 -0.386 RESID 155 (E): H 8.264 8.264 8.134 0.130 RESID 156 (A): N 121.555 121.555 120.255 1.300 RESID 156 (A): HA 2.681 2.681 3.176 -0.495 RESID 156 (A): C 178.190 178.190 179.064 -0.874 RESID 156 (A): CA 55.069 55.069 54.551 0.518 RESID 156 (A): CB 17.286 17.286 17.620 -0.334 RESID 156 (A): H 8.086 8.086 8.629 -0.543 RESID 157 (G): N 101.908 101.908 106.456 -4.548 RESID 157 (G): C 176.493 176.493 176.222 0.271 RESID 157 (G): CA 47.319 47.319 46.863 0.456 RESID 157 (G): H 7.258 7.258 7.405 -0.147 RESID 158 (K): N 122.644 122.644 122.468 0.176 RESID 158 (K): HA 3.822 3.822 3.916 -0.094 RESID 158 (K): C 179.681 179.681 178.752 0.929 RESID 158 (K): CA 59.428 59.428 59.602 -0.174 RESID 158 (K): CB 33.271 33.271 32.186 1.085 RESID 158 (K): H 7.926 7.926 7.832 0.094 RESID 159 (Q): N 118.097 118.097 119.241 -1.144 RESID 159 (Q): HA 3.901 3.901 4.045 -0.144 RESID 159 (Q): C 180.679 180.679 178.143 2.536 RESID 159 (Q): CA 58.460 58.460 59.261 -0.801 RESID 159 (Q): CB 27.458 27.458 28.527 -1.069 RESID 159 (Q): H 8.385 8.385 8.471 -0.086 RESID 160 (C): N 116.111 116.111 117.665 -1.554 RESID 160 (C): HA 4.675 4.675 4.358 0.317 RESID 160 (C): C 175.806 175.806 176.772 -0.966 RESID 160 (C): CA 55.069 55.069 61.063 -5.994 RESID 160 (C): CB 33.271 33.271 26.515 6.756 RESID 160 (C): H 8.235 8.235 7.658 0.577 RESID 161 (K): N 117.831 117.831 118.354 -0.523 RESID 161 (K): HA 4.265 4.265 4.145 0.120 RESID 161 (K): C 176.998 176.998 178.899 -1.901 RESID 161 (K): CA 58.944 58.944 58.966 -0.022 RESID 161 (K): CB 32.302 32.302 32.472 -0.170 RESID 161 (K): H 7.562 7.562 8.035 -0.473 RESID 162 (T): N 107.472 107.472 112.600 -5.128 RESID 162 (T): HA 4.183 4.183 4.139 0.044 RESID 162 (T): C 175.313 175.313 174.547 0.766 RESID 162 (T): CA 62.819 62.819 64.298 -1.479 RESID 162 (T): CB 70.085 70.085 69.154 0.931 RESID 162 (T): H 7.294 7.294 8.152 -0.858 RESID 163 (K): N 123.118 123.118 120.388 2.730 RESID 163 (K): HA 4.404 4.404 4.370 0.034 RESID 163 (K): C 175.041 175.041 175.725 -0.684 RESID 163 (K): CA 55.553 55.553 55.904 -0.351 RESID 163 (K): CB 33.271 33.271 33.330 -0.059 RESID 163 (K): H 7.514 7.514 7.468 0.046 RESID 164 (K): N 118.897 118.897 119.047 -0.150 RESID 164 (K): HA 4.980 4.980 4.819 0.161 RESID 164 (K): C 177.296 177.296 175.910 1.386 RESID 164 (K): CA 53.616 53.616 54.160 -0.544 RESID 164 (K): CB 34.724 34.724 35.328 -0.605 RESID 164 (K): H 8.163 8.163 8.044 0.119 RESID 165 (S): N 118.127 118.127 116.547 1.580 RESID 165 (S): HA 4.632 4.632 4.287 0.345 RESID 165 (S): C 175.533 175.533 175.797 -0.264 RESID 165 (S): CA 57.007 57.007 59.122 -2.115 RESID 165 (S): CB 65.241 65.241 63.968 1.273 RESID 165 (S): H 9.057 9.057 8.402 0.655 RESID 166 (K): N 116.351 116.351 121.628 -5.277 RESID 166 (K): HA 4.155 4.155 4.253 -0.098 RESID 166 (K): C 173.900 173.900 177.820 -3.920 RESID 166 (K): CA 58.460 58.460 57.614 0.846 RESID 166 (K): CB 31.818 31.818 32.387 -0.569 RESID 166 (K): H 7.997 7.997 8.463 -0.466 RESID 167 (G): C 173.041 173.041 173.296 -0.255 RESID 167 (G): CA 45.381 45.381 44.272 1.109 RESID 168 (N): N 117.305 117.305 117.213 0.092 RESID 168 (N): HA 4.427 4.427 4.308 0.119 RESID 168 (N): C 173.967 173.967 174.625 -0.658 RESID 168 (N): CA 54.100 54.100 54.281 -0.181 RESID 168 (N): CB 37.631 37.631 37.562 0.069 RESID 168 (N): H 8.411 8.411 7.966 0.445 RESID 169 (K): N 118.275 118.275 118.224 0.051 RESID 169 (K): HA 4.544 4.544 4.393 0.151 RESID 169 (K): C 175.844 175.844 175.157 0.687 RESID 169 (K): CA 55.069 55.069 55.446 -0.377 RESID 169 (K): CB 33.756 33.756 34.707 -0.951 RESID 169 (K): H 7.526 7.526 7.454 0.072 RESID 170 (D): N 122.866 122.866 119.290 3.576 RESID 170 (D): HA 4.662 4.662 4.864 -0.202 RESID 170 (D): C 175.922 175.922 174.938 0.984 RESID 170 (D): CA 55.069 55.069 53.318 1.752 RESID 170 (D): CB 41.506 41.506 42.886 -1.381 RESID 170 (D): H 8.422 8.422 8.486 -0.064 RESID 171 (M): N 120.149 120.149 118.918 1.231 RESID 171 (M): HA 4.617 4.617 5.080 -0.463 RESID 171 (M): C 174.393 174.393 175.080 -0.687 RESID 171 (M): CA 56.038 56.038 54.720 1.318 RESID 171 (M): CB 34.240 34.240 36.629 -2.389 RESID 171 (M): H 8.094 8.094 8.663 -0.569 RESID 172 (I): N 114.025 114.025 117.625 -3.600 RESID 172 (I): HA 4.588 4.588 4.489 0.099 RESID 172 (I): C 175.702 175.702 174.460 1.242 RESID 172 (I): CA 58.944 58.944 59.829 -0.885 RESID 172 (I): CB 41.990 41.990 39.435 2.554 RESID 172 (I): H 8.607 8.607 8.927 -0.320 RESID 173 (V): N 123.258 123.258 120.496 2.762 RESID 173 (V): HA 4.595 4.595 4.612 -0.017 RESID 173 (V): C 175.780 175.780 176.040 -0.260 RESID 173 (V): CA 62.335 62.335 62.042 0.293 RESID 173 (V): CB 32.302 32.302 32.460 -0.158 RESID 173 (V): H 8.470 8.470 8.201 0.269 RESID 174 (R): N 130.996 130.996 129.889 1.107 RESID 174 (R): HA 4.480 4.480 4.306 0.174 RESID 174 (R): C 175.870 175.870 176.140 -0.270 RESID 174 (R): CA 56.522 56.522 57.437 -0.915 RESID 174 (R): CB 31.818 31.818 30.945 0.873 RESID 174 (R): H 9.371 9.371 8.673 0.698 RESID 175 (S): N 110.900 110.900 112.695 -1.795 RESID 175 (S): HA 4.699 4.699 4.793 -0.094 RESID 175 (S): C 171.725 171.725 172.997 -1.272 RESID 175 (S): CA 57.491 57.491 57.364 0.127 RESID 175 (S): CB 64.757 64.757 65.474 -0.717 RESID 175 (S): H 7.742 7.742 7.819 -0.077 RESID 176 (F): N 117.024 117.024 121.798 -4.774 RESID 176 (F): HA 5.540 5.540 5.114 0.426 RESID 176 (F): C 172.941 172.941 173.294 -0.353 RESID 176 (F): CA 57.491 57.491 58.413 -0.922 RESID 176 (F): CB 41.990 41.990 42.059 -0.069 RESID 176 (F): H 8.234 8.234 8.463 -0.229 RESID 177 (A): N 124.428 124.428 127.240 -2.812 RESID 177 (A): HA 4.546 4.546 4.041 0.505 RESID 177 (A): C 176.337 176.337 173.951 2.386 RESID 177 (A): CA 51.678 51.678 51.243 0.435 RESID 177 (A): CB 22.130 22.130 22.095 0.035 RESID 177 (A): H 9.206 9.206 8.299 0.907 RESID 178 (V): N 114.195 114.195 118.491 -4.296 RESID 178 (V): HA 4.452 4.452 3.522 0.930 RESID 178 (V): C 175.844 175.844 174.428 1.416 RESID 178 (V): CA 61.366 61.366 62.843 -1.477 RESID 178 (V): CB 33.271 33.271 31.549 1.722 RESID 178 (V): H 7.958 7.958 7.917 0.041 RESID 179 (L): N 119.734 119.734 123.334 -3.600 RESID 179 (L): HA 4.532 4.532 4.495 0.037 RESID 179 (L): C 175.598 175.598 177.716 -2.118 RESID 179 (L): CA 53.131 53.131 54.050 -0.919 RESID 179 (L): CB 41.506 41.506 42.632 -1.126 RESID 179 (L): H 7.404 7.404 8.467 -1.063 RESID 180 (E): N 116.935 116.935 119.333 -2.398 RESID 180 (E): HA 4.277 4.277 4.590 -0.313 RESID 180 (E): C 173.913 173.913 174.747 -0.834 RESID 180 (E): CA 56.522 56.522 54.244 2.278 RESID 180 (E): CB 28.427 28.427 29.904 -1.478 RESID 180 (E): H 7.962 7.962 8.313 -0.351 RESID 181 (P): HA 4.970 4.970 4.425 0.545 RESID 181 (P): C 177.452 177.452 175.641 1.811 RESID 181 (P): CA 62.819 62.819 62.803 0.015 RESID 181 (P): CB 32.302 32.302 32.579 -0.277 RESID 182 (C): N 117.875 117.875 120.764 -2.889 RESID 182 (C): HA 4.819 4.819 4.868 -0.049 RESID 182 (C): C 172.799 172.799 174.760 -1.961 RESID 182 (C): CA 54.585 54.585 56.788 -2.203 RESID 182 (C): CB 46.350 46.350 30.161 16.189 RESID 182 (C): H 8.637 8.637 8.185 0.452 RESID 183 (A): N 124.162 124.162 122.763 1.399 RESID 183 (A): HA 4.247 4.247 4.070 0.177 RESID 183 (A): C 176.078 176.078 178.178 -2.100 RESID 183 (A): CA 51.194 51.194 52.794 -1.600 RESID 183 (A): CB 20.192 20.192 19.144 1.048 RESID 183 (A): H 8.168 8.168 8.653 -0.485 RESID 184 (L): N 120.704 120.704 119.358 1.346 RESID 184 (L): HA 4.139 4.139 3.913 0.226 RESID 184 (L): C 176.933 176.933 177.111 -0.178 RESID 184 (L): CA 57.491 57.491 57.850 -0.359 RESID 184 (L): CB 41.021 41.021 42.007 -0.986 RESID 184 (L): H 8.320 8.320 8.382 -0.062 RESID 185 (D): N 119.978 119.978 119.189 0.789 RESID 185 (D): HA 4.398 4.398 4.703 -0.305 RESID 185 (D): C 174.378 174.378 174.518 -0.140 RESID 185 (D): CA 55.553 55.553 53.629 1.924 RESID 185 (D): CB 40.053 40.053 39.953 0.100 RESID 185 (D): H 8.586 8.586 8.377 0.209 RESID 186 (M): N 115.143 115.143 117.871 -2.728 RESID 186 (M): HA 4.820 4.820 4.826 -0.006 RESID 186 (M): C 175.365 175.365 173.327 2.038 RESID 186 (M): CA 55.069 55.069 55.103 -0.034 RESID 186 (M): CB 38.599 38.599 38.166 0.433 RESID 186 (M): H 7.085 7.085 7.823 -0.738 RESID 187 (F): N 119.534 119.534 117.769 1.765 RESID 187 (F): HA 5.538 5.538 5.411 0.127 RESID 187 (F): C 177.828 177.828 177.133 0.695 RESID 187 (F): CA 57.975 57.975 57.338 0.637 RESID 187 (F): CB 43.928 43.928 42.729 1.199 RESID 187 (F): H 9.664 9.664 9.365 0.299 RESID 188 (T): N 113.981 113.981 117.022 -3.041 RESID 188 (T): HA 4.955 4.955 4.583 0.372 RESID 188 (T): C 173.317 173.317 174.845 -1.528 RESID 188 (T): CA 63.304 63.304 64.261 -0.957 RESID 188 (T): CB 70.085 70.085 69.503 0.582 RESID 188 (T): H 8.923 8.923 8.643 0.280 RESID 189 (G): N 105.991 105.991 107.131 -1.140 RESID 189 (G): C 170.234 170.234 170.910 -0.676 RESID 189 (G): CA 44.897 44.897 45.095 -0.198 RESID 189 (G): H 6.724 6.724 7.447 -0.723 RESID 190 (V): N 116.180 116.180 118.523 -2.343 RESID 190 (V): HA 4.874 4.874 4.324 0.550 RESID 190 (V): C 182.818 182.818 173.042 9.776 RESID 190 (V): CA 58.944 58.944 59.496 -0.552 RESID 190 (V): CB 35.209 35.209 35.766 -0.557 RESID 190 (V): H 8.336 8.336 8.667 -0.331 RESID 191 (E): N 125.398 125.398 125.895 -0.497 RESID 191 (E): HA 5.134 5.134 4.808 0.326 RESID 191 (E): C 174.923 174.923 174.906 0.017 RESID 191 (E): CA 53.616 53.616 54.847 -1.231 RESID 191 (E): CB 32.787 32.787 32.216 0.571 RESID 191 (E): H 9.137 9.137 8.425 0.712 RESID 192 (F): N 116.876 116.876 117.331 -0.455 RESID 192 (F): HA 5.462 5.462 5.436 0.026 RESID 192 (F): C 172.188 172.188 173.481 -1.293 RESID 192 (F): CA 56.038 56.038 56.343 -0.305 RESID 192 (F): CB 41.506 41.506 41.851 -0.345 RESID 192 (F): H 8.258 8.258 8.436 -0.178 RESID 193 (V): N 118.786 118.786 120.257 -1.471 RESID 193 (V): HA 4.759 4.759 4.475 0.284 RESID 193 (V): C 175.819 175.819 175.381 0.438 RESID 193 (V): CA 61.366 61.366 61.473 -0.107 RESID 193 (V): CB 34.240 34.240 34.347 -0.107 RESID 193 (V): H 8.480 8.480 8.153 0.327 RESID 194 (C): N 125.243 125.243 123.918 1.325 RESID 194 (C): HA 5.879 5.879 5.428 0.451 RESID 194 (C): C 174.790 174.790 174.405 0.385 RESID 194 (C): CA 51.194 51.194 58.172 -6.978 RESID 194 (C): CB 38.599 38.599 30.140 8.459 RESID 194 (C): H 9.176 9.176 9.129 0.047 RESID 195 (C): N 121.659 121.659 120.632 1.027 RESID 195 (C): HA 5.375 5.375 4.872 0.503 RESID 195 (C): C 171.582 171.582 172.638 -1.056 RESID 195 (C): CA 53.131 53.131 57.984 -4.854 RESID 195 (C): CB 45.381 45.381 30.869 14.512 RESID 195 (C): H 9.619 9.619 8.877 0.742 RESID 196 (P): HA 4.734 4.734 4.668 0.066 RESID 196 (P): C 175.373 175.373 176.292 -0.919 RESID 196 (P): CA 63.304 63.304 63.094 0.210 RESID 196 (P): CB 32.302 32.302 31.732 0.570 N HA C CA CB H RESID 135 (C): -3.382 0.650 -1.575 -1.426 19.043 -0.017 RESID 136 (Q): -0.634 -0.011 0.080 0.269 -0.357 0.784 RESID 137 (F): 4.558 0.430 0.987 -0.532 -0.482 0.385 RESID 138 (S): -0.602 0.192 -0.679 1.121 0.582 0.089 RESID 139 (H): ----- 0.203 0.404 1.181 -0.748 0.500 RESID 140 (V): 0.748 -0.056 -0.565 0.135 0.371 -0.288 RESID 141 (N): -1.559 -0.107 0.832 0.408 -0.358 -0.002 RESID 142 (S): 2.008 -0.184 -0.049 0.726 -0.980 0.273 RESID 143 (R): 2.439 -0.060 -0.745 -0.114 -0.648 0.090 RESID 144 (D): -1.763 0.025 -0.880 0.033 -0.168 -0.014 RESID 145 (Q): -0.662 0.220 -0.235 -1.662 2.795 -0.335 RESID 146 (C): -4.920 -0.476 0.648 -1.414 13.153 -0.709 RESID 147 (N): -3.926 0.122 1.317 0.797 0.857 0.615 RESID 148 (D): 3.189 0.205 -2.834 -0.374 0.255 0.779 RESID 149 (Y): -5.044 -0.046 -0.637 -1.223 0.403 0.411 RESID 150 (Q): -1.016 -0.222 -0.778 -0.760 -1.220 -0.267 RESID 151 (H): -0.059 -0.198 0.999 0.809 -0.299 -0.817 RESID 152 (W): -1.179 0.307 -1.255 -1.580 0.330 -1.193 RESID 153 (K): 2.983 0.105 0.679 0.048 0.000 0.357 RESID 154 (D): 1.381 -0.147 0.899 -0.289 -0.985 0.431 RESID 155 (E): 2.411 -0.067 -0.758 -0.519 -0.386 0.130 RESID 156 (A): 1.300 -0.495 -0.874 0.518 -0.334 -0.543 RESID 157 (G): -4.548 ----- 0.271 0.456 ----- -0.147 RESID 158 (K): 0.176 -0.094 0.929 -0.174 1.085 0.094 RESID 159 (Q): -1.144 -0.144 2.536 -0.801 -1.069 -0.086 RESID 160 (C): -1.554 0.317 -0.966 -5.994 6.756 0.577 RESID 161 (K): -0.523 0.120 -1.901 -0.022 -0.170 -0.473 RESID 162 (T): -5.128 0.044 0.766 -1.479 0.931 -0.858 RESID 163 (K): 2.730 0.034 -0.684 -0.351 -0.059 0.046 RESID 164 (K): -0.150 0.161 1.386 -0.544 -0.605 0.119 RESID 165 (S): 1.580 0.345 -0.264 -2.115 1.273 0.655 RESID 166 (K): -5.277 -0.098 -3.920 0.846 -0.569 -0.466 RESID 167 (G): ----- ----- -0.255 1.109 ----- ----- RESID 168 (N): 0.092 0.119 -0.658 -0.181 0.069 0.445 RESID 169 (K): 0.051 0.151 0.687 -0.377 -0.951 0.072 RESID 170 (D): 3.576 -0.202 0.984 1.752 -1.381 -0.064 RESID 171 (M): 1.231 -0.463 -0.687 1.318 -2.389 -0.569 RESID 172 (I): -3.600 0.099 1.242 -0.885 2.554 -0.320 RESID 173 (V): 2.762 -0.017 -0.260 0.293 -0.158 0.269 RESID 174 (R): 1.107 0.174 -0.270 -0.915 0.873 0.698 RESID 175 (S): -1.795 -0.094 -1.272 0.127 -0.717 -0.077 RESID 176 (F): -4.774 0.426 -0.353 -0.922 -0.069 -0.229 RESID 177 (A): -2.812 0.505 2.386 0.435 0.035 0.907 RESID 178 (V): -4.296 0.930 1.416 -1.477 1.722 0.041 RESID 179 (L): -3.600 0.037 -2.118 -0.919 -1.126 -1.063 RESID 180 (E): -2.398 -0.313 -0.834 2.278 -1.478 -0.351 RESID 181 (P): ----- 0.545 1.811 0.015 -0.277 ----- RESID 182 (C): -2.889 -0.049 -1.961 -2.203 16.189 0.452 RESID 183 (A): 1.399 0.177 -2.100 -1.600 1.048 -0.485 RESID 184 (L): 1.346 0.226 -0.178 -0.359 -0.986 -0.062 RESID 185 (D): 0.789 -0.305 -0.140 1.924 0.100 0.209 RESID 186 (M): -2.728 -0.006 2.038 -0.034 0.433 -0.738 RESID 187 (F): 1.765 0.127 0.695 0.637 1.199 0.299 RESID 188 (T): -3.041 0.372 -1.528 -0.957 0.582 0.280 RESID 189 (G): -1.140 ----- -0.676 -0.198 ----- -0.723 RESID 190 (V): -2.343 0.550 9.776 -0.552 -0.557 -0.331 RESID 191 (E): -0.497 0.326 0.017 -1.231 0.571 0.712 RESID 192 (F): -0.455 0.026 -1.293 -0.305 -0.345 -0.178 RESID 193 (V): -1.471 0.284 0.438 -0.107 -0.107 0.327 RESID 194 (C): 1.325 0.451 0.385 -6.978 8.459 0.047 RESID 195 (C): 1.027 0.503 -1.056 -4.854 14.512 0.742 RESID 196 (P): ----- 0.066 -0.919 0.210 0.570 ----- DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 58 Average Difference: 0.671 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 66 Average Difference: -0.039 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.753 ppm Count: 62 Average Difference: 0.025 +/- 1.767 ppm DATA CS_STAT_INFO CA RMS: 1.622 ppm Count: 63 Average Difference: 0.457 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 4.423 ppm Count: 60 Average Difference: -1.282 +/- 4.269 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 60 Average Difference: -0.003 +/- 0.490 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.338 0.122 RESID 134 (A): CA 52.163 52.163 52.028 0.135 RESID 134 (A): CB 19.708 19.708 19.898 -0.190 RESID 134 (A): H 7.972 7.972 7.806 0.166 RESID 135 (C): N 117.054 117.054 119.702 -2.648 RESID 135 (C): HA 5.102 5.102 4.393 0.709 RESID 135 (C): C 173.377 173.377 174.964 -1.587 RESID 135 (C): CA 57.975 57.975 59.336 -1.361 RESID 135 (C): CB 46.350 46.350 27.207 19.143 RESID 135 (C): H 8.498 8.498 8.516 -0.018 RESID 136 (Q): N 119.289 119.289 119.954 -0.665 RESID 136 (Q): HA 4.706 4.706 4.721 -0.015 RESID 136 (Q): C 174.263 174.263 174.205 0.058 RESID 136 (Q): CA 54.585 54.585 54.255 0.330 RESID 136 (Q): CB 32.302 32.302 32.727 -0.425 RESID 136 (Q): H 9.304 9.304 8.544 0.760 RESID 137 (F): N 126.361 126.361 121.818 4.543 RESID 137 (F): HA 5.178 5.178 4.747 0.431 RESID 137 (F): C 175.508 175.508 174.550 0.958 RESID 137 (F): CA 56.522 56.522 56.984 -0.463 RESID 137 (F): CB 40.537 40.537 40.965 -0.428 RESID 137 (F): H 8.930 8.930 8.574 0.356 RESID 138 (S): N 119.986 119.986 121.026 -1.040 RESID 138 (S): HA 4.331 4.331 4.161 0.170 RESID 138 (S): C 170.416 170.416 171.074 -0.658 RESID 138 (S): CA 57.007 57.007 56.353 0.654 RESID 138 (S): CB 65.241 65.241 64.194 1.047 RESID 138 (S): H 8.157 8.157 8.105 0.052 RESID 139 (H): HA 4.902 4.902 4.722 0.180 RESID 139 (H): C 173.392 173.392 172.911 0.481 RESID 139 (H): CA 55.069 55.069 53.862 1.207 RESID 139 (H): CB 31.818 31.818 32.598 -0.780 RESID 139 (H): H 8.013 8.013 7.555 0.458 RESID 140 (V): N 122.103 122.103 121.031 1.072 RESID 140 (V): HA 4.279 4.279 4.339 -0.060 RESID 140 (V): C 173.600 173.600 174.067 -0.467 RESID 140 (V): CA 61.850 61.850 61.599 0.251 RESID 140 (V): CB 34.724 34.724 34.050 0.674 RESID 140 (V): H 8.899 8.899 9.189 -0.290 RESID 141 (N): N 122.599 122.599 124.302 -1.703 RESID 141 (N): HA 5.121 5.121 5.233 -0.112 RESID 141 (N): C 174.540 174.540 173.738 0.802 RESID 141 (N): CA 52.647 52.647 52.286 0.361 RESID 141 (N): CB 41.021 41.021 41.255 -0.234 RESID 141 (N): H 8.622 8.622 8.663 -0.041 RESID 142 (S): N 118.090 118.090 117.264 0.826 RESID 142 (S): HA 4.706 4.706 4.781 -0.075 RESID 142 (S): C 174.769 174.769 173.755 1.014 RESID 142 (S): CA 57.491 57.491 57.207 0.284 RESID 142 (S): CB 64.757 64.757 65.368 -0.611 RESID 142 (S): H 8.733 8.733 8.373 0.360 RESID 143 (R): N 122.211 122.211 119.982 2.229 RESID 143 (R): HA 4.265 4.265 4.323 -0.058 RESID 143 (R): C 176.454 176.454 177.345 -0.891 RESID 143 (R): CA 57.975 57.975 57.663 0.311 RESID 143 (R): CB 29.396 29.396 30.355 -0.959 RESID 143 (R): H 8.818 8.818 8.536 0.282 RESID 144 (D): N 116.920 116.920 117.912 -0.992 RESID 144 (D): HA 4.655 4.655 4.601 0.054 RESID 144 (D): C 175.611 175.611 176.534 -0.923 RESID 144 (D): CA 54.585 54.585 54.869 -0.284 RESID 144 (D): CB 41.021 41.021 41.231 -0.210 RESID 144 (D): H 8.449 8.449 8.484 -0.035 RESID 145 (Q): N 119.023 119.023 119.572 -0.549 RESID 145 (Q): HA 4.523 4.523 4.301 0.222 RESID 145 (Q): C 174.263 174.263 174.466 -0.203 RESID 145 (Q): CA 55.069 55.069 56.743 -1.674 RESID 145 (Q): CB 30.365 30.365 27.575 2.790 RESID 145 (Q): H 7.968 7.968 8.269 -0.301 RESID 146 (C): N 120.652 120.652 125.596 -4.944 RESID 146 (C): HA 4.907 4.907 5.378 -0.471 RESID 146 (C): C 174.263 174.263 173.600 0.663 RESID 146 (C): CA 56.038 56.038 57.454 -1.416 RESID 146 (C): CB 41.021 41.021 27.922 13.099 RESID 146 (C): H 8.221 8.221 8.917 -0.696 RESID 147 (N): N 123.095 123.095 127.040 -3.945 RESID 147 (N): HA 5.168 5.168 5.043 0.125 RESID 147 (N): C 174.574 174.574 173.229 1.345 RESID 147 (N): CA 52.647 52.647 51.859 0.788 RESID 147 (N): CB 43.928 43.928 43.073 0.855 RESID 147 (N): H 9.126 9.126 8.506 0.620 RESID 148 (D): N 121.585 121.585 118.187 3.398 RESID 148 (D): HA 5.141 5.141 4.934 0.207 RESID 148 (D): C 174.302 174.302 177.309 -3.007 RESID 148 (D): CA 53.616 53.616 53.883 -0.267 RESID 148 (D): CB 41.990 41.990 41.782 0.208 RESID 148 (D): H 9.053 9.053 8.308 0.745 RESID 149 (Y): N 118.208 118.208 123.033 -4.825 RESID 149 (Y): HA 4.257 4.257 4.317 -0.060 RESID 149 (Y): C 176.830 176.830 177.460 -0.630 RESID 149 (Y): CA 63.304 63.304 64.228 -0.924 RESID 149 (Y): CB 39.568 39.568 39.197 0.371 RESID 149 (Y): H 9.149 9.149 9.296 -0.147 RESID 150 (Q): N 117.068 117.068 118.145 -1.077 RESID 150 (Q): HA 3.743 3.743 4.007 -0.264 RESID 150 (Q): C 177.504 177.504 178.341 -0.837 RESID 150 (Q): CA 58.944 58.944 59.499 -0.555 RESID 150 (Q): CB 27.458 27.458 28.544 -1.086 RESID 150 (Q): H 8.493 8.493 8.651 -0.158 RESID 151 (H): N 118.964 118.964 119.694 -0.730 RESID 151 (H): HA 3.968 3.968 4.222 -0.254 RESID 151 (H): C 178.398 178.398 177.709 0.689 RESID 151 (H): CA 59.913 59.913 59.280 0.633 RESID 151 (H): CB 28.912 28.912 29.277 -0.365 RESID 151 (H): H 8.382 8.382 9.204 -0.822 RESID 152 (W): N 119.208 119.208 120.405 -1.197 RESID 152 (W): HA 4.593 4.593 4.286 0.307 RESID 152 (W): C 177.283 177.283 178.550 -1.267 RESID 152 (W): CA 58.460 58.460 60.049 -1.589 RESID 152 (W): CB 29.880 29.880 29.555 0.325 RESID 152 (W): H 7.639 7.639 8.859 -1.220 RESID 153 (K): N 122.259 122.259 119.393 2.866 RESID 153 (K): HA 2.568 2.568 2.460 0.108 RESID 153 (K): C 179.409 179.409 178.785 0.624 RESID 153 (K): CA 59.428 59.428 59.362 0.066 RESID 153 (K): CB 31.818 31.818 31.730 0.088 RESID 153 (K): H 8.469 8.469 8.185 0.284 RESID 154 (D): N 120.289 120.289 118.841 1.448 RESID 154 (D): HA 4.184 4.184 4.318 -0.134 RESID 154 (D): C 179.046 179.046 178.016 1.030 RESID 154 (D): CA 57.007 57.007 57.690 -0.683 RESID 154 (D): CB 39.568 39.568 40.827 -1.259 RESID 154 (D): H 8.097 8.097 7.637 0.460 RESID 155 (E): N 123.229 123.229 121.112 2.117 RESID 155 (E): HA 3.825 3.825 3.918 -0.093 RESID 155 (E): C 177.841 177.841 178.611 -0.770 RESID 155 (E): CA 58.944 58.944 59.447 -0.503 RESID 155 (E): CB 29.396 29.396 29.714 -0.318 RESID 155 (E): H 8.264 8.264 8.182 0.082 RESID 156 (A): N 121.555 121.555 120.193 1.362 RESID 156 (A): HA 2.681 2.681 3.180 -0.499 RESID 156 (A): C 178.190 178.190 179.064 -0.874 RESID 156 (A): CA 55.069 55.069 54.513 0.556 RESID 156 (A): CB 17.286 17.286 17.601 -0.315 RESID 156 (A): H 8.086 8.086 8.637 -0.551 RESID 157 (G): N 101.908 101.908 106.527 -4.619 RESID 157 (G): C 176.493 176.493 176.186 0.307 RESID 157 (G): CA 47.319 47.319 46.861 0.458 RESID 157 (G): H 7.258 7.258 7.404 -0.146 RESID 158 (K): N 122.644 122.644 122.503 0.141 RESID 158 (K): HA 3.822 3.822 3.919 -0.097 RESID 158 (K): C 179.681 179.681 178.808 0.873 RESID 158 (K): CA 59.428 59.428 59.590 -0.162 RESID 158 (K): CB 33.271 33.271 32.192 1.079 RESID 158 (K): H 7.926 7.926 7.836 0.090 RESID 159 (Q): N 118.097 118.097 119.269 -1.172 RESID 159 (Q): HA 3.901 3.901 4.045 -0.144 RESID 159 (Q): C 180.679 180.679 178.141 2.538 RESID 159 (Q): CA 58.460 58.460 59.255 -0.796 RESID 159 (Q): CB 27.458 27.458 28.543 -1.085 RESID 159 (Q): H 8.385 8.385 8.509 -0.124 RESID 160 (C): N 116.111 116.111 117.698 -1.587 RESID 160 (C): HA 4.675 4.675 4.362 0.313 RESID 160 (C): C 175.806 175.806 176.862 -1.056 RESID 160 (C): CA 55.069 55.069 61.079 -6.010 RESID 160 (C): CB 33.271 33.271 26.539 6.732 RESID 160 (C): H 8.235 8.235 7.677 0.558 RESID 161 (K): N 117.831 117.831 118.722 -0.891 RESID 161 (K): HA 4.265 4.265 4.195 0.070 RESID 161 (K): C 176.998 176.998 178.990 -1.992 RESID 161 (K): CA 58.944 58.944 58.785 0.159 RESID 161 (K): CB 32.302 32.302 32.270 0.032 RESID 161 (K): H 7.562 7.562 8.159 -0.597 RESID 162 (T): N 107.472 107.472 111.988 -4.516 RESID 162 (T): HA 4.183 4.183 4.132 0.051 RESID 162 (T): C 175.313 175.313 174.966 0.347 RESID 162 (T): CA 62.819 62.819 64.376 -1.557 RESID 162 (T): CB 70.085 70.085 69.225 0.860 RESID 162 (T): H 7.294 7.294 8.159 -0.865 RESID 163 (K): N 123.118 123.118 121.147 1.971 RESID 163 (K): HA 4.404 4.404 4.364 0.040 RESID 163 (K): C 175.041 175.041 175.362 -0.321 RESID 163 (K): CA 55.553 55.553 56.138 -0.585 RESID 163 (K): CB 33.271 33.271 33.346 -0.075 RESID 163 (K): H 7.514 7.514 7.654 -0.140 RESID 164 (K): N 118.897 118.897 119.425 -0.528 RESID 164 (K): HA 4.980 4.980 4.565 0.415 RESID 164 (K): C 177.296 177.296 175.032 2.264 RESID 164 (K): CA 53.616 53.616 54.767 -1.151 RESID 164 (K): CB 34.724 34.724 34.441 0.283 RESID 164 (K): H 8.163 8.163 8.098 0.065 RESID 165 (S): N 118.127 118.127 115.094 3.033 RESID 165 (S): HA 4.632 4.632 4.367 0.265 RESID 165 (S): C 175.533 175.533 175.995 -0.462 RESID 165 (S): CA 57.007 57.007 58.185 -1.179 RESID 165 (S): CB 65.241 65.241 64.348 0.893 RESID 165 (S): H 9.057 9.057 8.348 0.709 RESID 166 (K): N 116.351 116.351 121.619 -5.268 RESID 166 (K): HA 4.155 4.155 4.210 -0.055 RESID 166 (K): C 173.900 173.900 177.632 -3.732 RESID 166 (K): CA 58.460 58.460 58.034 0.426 RESID 166 (K): CB 31.818 31.818 32.096 -0.278 RESID 166 (K): H 7.997 7.997 8.683 -0.686 RESID 167 (G): C 173.041 173.041 173.790 -0.749 RESID 167 (G): CA 45.381 45.381 44.114 1.267 RESID 168 (N): N 117.305 117.305 116.333 0.972 RESID 168 (N): HA 4.427 4.427 4.229 0.198 RESID 168 (N): C 173.967 173.967 175.051 -1.084 RESID 168 (N): CA 54.100 54.100 53.816 0.284 RESID 168 (N): CB 37.631 37.631 37.410 0.221 RESID 168 (N): H 8.411 8.411 7.801 0.610 RESID 169 (K): N 118.275 118.275 118.141 0.134 RESID 169 (K): HA 4.544 4.544 4.259 0.285 RESID 169 (K): C 175.844 175.844 175.004 0.840 RESID 169 (K): CA 55.069 55.069 55.974 -0.905 RESID 169 (K): CB 33.756 33.756 33.848 -0.092 RESID 169 (K): H 7.526 7.526 7.737 -0.211 RESID 170 (D): N 122.866 122.866 117.682 5.184 RESID 170 (D): HA 4.662 4.662 4.927 -0.265 RESID 170 (D): C 175.922 175.922 174.875 1.047 RESID 170 (D): CA 55.069 55.069 53.173 1.896 RESID 170 (D): CB 41.506 41.506 43.834 -2.328 RESID 170 (D): H 8.422 8.422 8.333 0.089 RESID 171 (M): N 120.149 120.149 119.207 0.942 RESID 171 (M): HA 4.617 4.617 5.098 -0.481 RESID 171 (M): C 174.393 174.393 174.915 -0.522 RESID 171 (M): CA 56.038 56.038 54.824 1.214 RESID 171 (M): CB 34.240 34.240 36.878 -2.638 RESID 171 (M): H 8.094 8.094 8.682 -0.588 RESID 172 (I): N 114.025 114.025 118.272 -4.247 RESID 172 (I): HA 4.588 4.588 4.541 0.047 RESID 172 (I): C 175.702 175.702 174.466 1.236 RESID 172 (I): CA 58.944 58.944 59.706 -0.762 RESID 172 (I): CB 41.990 41.990 39.469 2.521 RESID 172 (I): H 8.607 8.607 8.924 -0.317 RESID 173 (V): N 123.258 123.258 120.087 3.171 RESID 173 (V): HA 4.595 4.595 4.634 -0.039 RESID 173 (V): C 175.780 175.780 175.859 -0.079 RESID 173 (V): CA 62.335 62.335 61.902 0.433 RESID 173 (V): CB 32.302 32.302 33.220 -0.918 RESID 173 (V): H 8.470 8.470 8.179 0.291 RESID 174 (R): N 130.996 130.996 129.926 1.070 RESID 174 (R): HA 4.480 4.480 4.289 0.191 RESID 174 (R): C 175.870 175.870 176.403 -0.533 RESID 174 (R): CA 56.522 56.522 57.812 -1.290 RESID 174 (R): CB 31.818 31.818 30.888 0.930 RESID 174 (R): H 9.371 9.371 8.668 0.703 RESID 175 (S): N 110.900 110.900 112.334 -1.434 RESID 175 (S): HA 4.699 4.699 4.782 -0.083 RESID 175 (S): C 171.725 171.725 173.005 -1.280 RESID 175 (S): CA 57.491 57.491 56.928 0.563 RESID 175 (S): CB 64.757 64.757 65.471 -0.714 RESID 175 (S): H 7.742 7.742 7.777 -0.035 RESID 176 (F): N 117.024 117.024 121.936 -4.912 RESID 176 (F): HA 5.540 5.540 5.006 0.534 RESID 176 (F): C 172.941 172.941 173.175 -0.234 RESID 176 (F): CA 57.491 57.491 58.268 -0.777 RESID 176 (F): CB 41.990 41.990 42.161 -0.171 RESID 176 (F): H 8.234 8.234 8.500 -0.266 RESID 177 (A): N 124.428 124.428 127.353 -2.925 RESID 177 (A): HA 4.546 4.546 4.140 0.406 RESID 177 (A): C 176.337 176.337 174.313 2.024 RESID 177 (A): CA 51.678 51.678 51.229 0.449 RESID 177 (A): CB 22.130 22.130 21.897 0.233 RESID 177 (A): H 9.206 9.206 8.275 0.931 RESID 178 (V): N 114.195 114.195 118.589 -4.394 RESID 178 (V): HA 4.452 4.452 3.518 0.934 RESID 178 (V): C 175.844 175.844 174.351 1.493 RESID 178 (V): CA 61.366 61.366 62.927 -1.561 RESID 178 (V): CB 33.271 33.271 31.506 1.765 RESID 178 (V): H 7.958 7.958 7.961 -0.003 RESID 179 (L): N 119.734 119.734 123.763 -4.029 RESID 179 (L): HA 4.532 4.532 4.491 0.041 RESID 179 (L): C 175.598 175.598 177.706 -2.108 RESID 179 (L): CA 53.131 53.131 54.023 -0.892 RESID 179 (L): CB 41.506 41.506 42.646 -1.140 RESID 179 (L): H 7.404 7.404 8.428 -1.024 RESID 180 (E): N 116.935 116.935 119.266 -2.331 RESID 180 (E): HA 4.277 4.277 4.600 -0.323 RESID 180 (E): C 173.913 173.913 174.742 -0.829 RESID 180 (E): CA 56.522 56.522 54.188 2.333 RESID 180 (E): CB 28.427 28.427 29.907 -1.480 RESID 180 (E): H 7.962 7.962 8.310 -0.348 RESID 181 (P): HA 4.970 4.970 4.494 0.476 RESID 181 (P): C 177.452 177.452 175.532 1.920 RESID 181 (P): CA 62.819 62.819 62.777 0.042 RESID 181 (P): CB 32.302 32.302 32.654 -0.352 RESID 182 (C): N 117.875 117.875 120.547 -2.672 RESID 182 (C): HA 4.819 4.819 4.781 0.038 RESID 182 (C): C 172.799 172.799 174.925 -2.126 RESID 182 (C): CA 54.585 54.585 56.615 -2.030 RESID 182 (C): CB 46.350 46.350 30.232 16.118 RESID 182 (C): H 8.637 8.637 8.115 0.522 RESID 183 (A): N 124.162 124.162 123.372 0.790 RESID 183 (A): HA 4.247 4.247 4.087 0.160 RESID 183 (A): C 176.078 176.078 178.427 -2.349 RESID 183 (A): CA 51.194 51.194 52.815 -1.621 RESID 183 (A): CB 20.192 20.192 19.127 1.065 RESID 183 (A): H 8.168 8.168 8.724 -0.556 RESID 184 (L): N 120.704 120.704 119.257 1.447 RESID 184 (L): HA 4.139 4.139 3.971 0.168 RESID 184 (L): C 176.933 176.933 177.351 -0.418 RESID 184 (L): CA 57.491 57.491 57.859 -0.368 RESID 184 (L): CB 41.021 41.021 41.570 -0.549 RESID 184 (L): H 8.320 8.320 8.465 -0.145 RESID 185 (D): N 119.978 119.978 119.264 0.714 RESID 185 (D): HA 4.398 4.398 4.658 -0.260 RESID 185 (D): C 174.378 174.378 174.523 -0.145 RESID 185 (D): CA 55.553 55.553 53.799 1.754 RESID 185 (D): CB 40.053 40.053 40.413 -0.360 RESID 185 (D): H 8.586 8.586 8.376 0.210 RESID 186 (M): N 115.143 115.143 117.785 -2.642 RESID 186 (M): HA 4.820 4.820 4.848 -0.028 RESID 186 (M): C 175.365 175.365 173.442 1.923 RESID 186 (M): CA 55.069 55.069 55.068 0.001 RESID 186 (M): CB 38.599 38.599 38.179 0.420 RESID 186 (M): H 7.085 7.085 7.824 -0.739 RESID 187 (F): N 119.534 119.534 117.800 1.734 RESID 187 (F): HA 5.538 5.538 5.417 0.121 RESID 187 (F): C 177.828 177.828 177.136 0.692 RESID 187 (F): CA 57.975 57.975 57.326 0.649 RESID 187 (F): CB 43.928 43.928 42.722 1.206 RESID 187 (F): H 9.664 9.664 9.364 0.300 RESID 188 (T): N 113.981 113.981 117.032 -3.051 RESID 188 (T): HA 4.955 4.955 4.587 0.368 RESID 188 (T): C 173.317 173.317 174.847 -1.530 RESID 188 (T): CA 63.304 63.304 64.260 -0.956 RESID 188 (T): CB 70.085 70.085 69.509 0.576 RESID 188 (T): H 8.923 8.923 8.633 0.290 RESID 189 (G): N 105.991 105.991 106.960 -0.969 RESID 189 (G): C 170.234 170.234 170.805 -0.571 RESID 189 (G): CA 44.897 44.897 45.052 -0.155 RESID 189 (G): H 6.724 6.724 7.440 -0.716 RESID 190 (V): N 116.180 116.180 118.377 -2.197 RESID 190 (V): HA 4.874 4.874 4.299 0.575 RESID 190 (V): C 182.818 182.818 172.826 9.992 RESID 190 (V): CA 58.944 58.944 59.239 -0.295 RESID 190 (V): CB 35.209 35.209 34.950 0.259 RESID 190 (V): H 8.336 8.336 8.702 -0.366 RESID 191 (E): N 125.398 125.398 125.361 0.037 RESID 191 (E): HA 5.134 5.134 4.805 0.329 RESID 191 (E): C 174.923 174.923 174.957 -0.034 RESID 191 (E): CA 53.616 53.616 54.843 -1.227 RESID 191 (E): CB 32.787 32.787 32.208 0.579 RESID 191 (E): H 9.137 9.137 8.441 0.696 RESID 192 (F): N 116.876 116.876 117.709 -0.833 RESID 192 (F): HA 5.462 5.462 5.349 0.113 RESID 192 (F): C 172.188 172.188 173.436 -1.248 RESID 192 (F): CA 56.038 56.038 56.233 -0.196 RESID 192 (F): CB 41.506 41.506 41.825 -0.320 RESID 192 (F): H 8.258 8.258 8.405 -0.147 RESID 193 (V): N 118.786 118.786 120.664 -1.878 RESID 193 (V): HA 4.759 4.759 4.473 0.286 RESID 193 (V): C 175.819 175.819 175.515 0.304 RESID 193 (V): CA 61.366 61.366 61.303 0.063 RESID 193 (V): CB 34.240 34.240 33.812 0.428 RESID 193 (V): H 8.480 8.480 8.099 0.381 RESID 194 (C): N 125.243 125.243 123.920 1.323 RESID 194 (C): HA 5.879 5.879 5.402 0.477 RESID 194 (C): C 174.790 174.790 174.294 0.496 RESID 194 (C): CA 51.194 51.194 58.104 -6.910 RESID 194 (C): CB 38.599 38.599 30.306 8.293 RESID 194 (C): H 9.176 9.176 9.209 -0.033 RESID 195 (C): N 121.659 121.659 120.664 0.995 RESID 195 (C): HA 5.375 5.375 4.876 0.499 RESID 195 (C): C 171.582 171.582 172.644 -1.062 RESID 195 (C): CA 53.131 53.131 57.939 -4.808 RESID 195 (C): CB 45.381 45.381 30.884 14.497 RESID 195 (C): H 9.619 9.619 8.870 0.749 RESID 196 (P): HA 4.734 4.734 4.707 0.027 RESID 196 (P): C 175.373 175.373 176.392 -1.019 RESID 196 (P): CA 63.304 63.304 63.229 0.075 RESID 196 (P): CB 32.302 32.302 31.852 0.450 N HA C CA CB H RESID 135 (C): -2.648 0.709 -1.587 -1.361 19.143 -0.018 RESID 136 (Q): -0.665 -0.015 0.058 0.330 -0.425 0.760 RESID 137 (F): 4.543 0.431 0.958 -0.463 -0.428 0.356 RESID 138 (S): -1.040 0.170 -0.658 0.654 1.047 0.052 RESID 139 (H): ----- 0.180 0.481 1.207 -0.780 0.458 RESID 140 (V): 1.072 -0.060 -0.467 0.251 0.674 -0.290 RESID 141 (N): -1.703 -0.112 0.802 0.361 -0.234 -0.041 RESID 142 (S): 0.826 -0.075 1.014 0.284 -0.611 0.360 RESID 143 (R): 2.229 -0.058 -0.891 0.311 -0.959 0.282 RESID 144 (D): -0.992 0.054 -0.923 -0.284 -0.210 -0.035 RESID 145 (Q): -0.549 0.222 -0.203 -1.674 2.790 -0.301 RESID 146 (C): -4.944 -0.471 0.663 -1.416 13.099 -0.696 RESID 147 (N): -3.945 0.125 1.345 0.788 0.855 0.620 RESID 148 (D): 3.398 0.207 -3.007 -0.267 0.208 0.745 RESID 149 (Y): -4.825 -0.060 -0.630 -0.924 0.371 -0.147 RESID 150 (Q): -1.077 -0.264 -0.837 -0.555 -1.086 -0.158 RESID 151 (H): -0.730 -0.254 0.689 0.633 -0.365 -0.822 RESID 152 (W): -1.197 0.307 -1.267 -1.589 0.325 -1.220 RESID 153 (K): 2.866 0.108 0.624 0.066 0.088 0.284 RESID 154 (D): 1.448 -0.134 1.030 -0.683 -1.259 0.460 RESID 155 (E): 2.117 -0.093 -0.770 -0.503 -0.318 0.082 RESID 156 (A): 1.362 -0.499 -0.874 0.556 -0.315 -0.551 RESID 157 (G): -4.619 ----- 0.307 0.458 ----- -0.146 RESID 158 (K): 0.141 -0.097 0.873 -0.162 1.079 0.090 RESID 159 (Q): -1.172 -0.144 2.538 -0.796 -1.085 -0.124 RESID 160 (C): -1.587 0.313 -1.056 -6.010 6.732 0.558 RESID 161 (K): -0.891 0.070 -1.992 0.159 0.032 -0.597 RESID 162 (T): -4.516 0.051 0.347 -1.557 0.860 -0.865 RESID 163 (K): 1.971 0.040 -0.321 -0.585 -0.075 -0.140 RESID 164 (K): -0.528 0.415 2.264 -1.151 0.283 0.065 RESID 165 (S): 3.033 0.265 -0.462 -1.179 0.893 0.709 RESID 166 (K): -5.268 -0.055 -3.732 0.426 -0.278 -0.686 RESID 167 (G): ----- ----- -0.749 1.267 ----- ----- RESID 168 (N): 0.972 0.198 -1.084 0.284 0.221 0.610 RESID 169 (K): 0.134 0.285 0.840 -0.905 -0.092 -0.211 RESID 170 (D): 5.184 -0.265 1.047 1.896 -2.328 0.089 RESID 171 (M): 0.942 -0.481 -0.522 1.214 -2.638 -0.588 RESID 172 (I): -4.247 0.047 1.236 -0.762 2.521 -0.317 RESID 173 (V): 3.171 -0.039 -0.079 0.433 -0.918 0.291 RESID 174 (R): 1.070 0.191 -0.533 -1.290 0.930 0.703 RESID 175 (S): -1.434 -0.083 -1.280 0.563 -0.714 -0.035 RESID 176 (F): -4.912 0.534 -0.234 -0.777 -0.171 -0.266 RESID 177 (A): -2.925 0.406 2.024 0.449 0.233 0.931 RESID 178 (V): -4.394 0.934 1.493 -1.561 1.765 -0.003 RESID 179 (L): -4.029 0.041 -2.108 -0.892 -1.140 -1.024 RESID 180 (E): -2.331 -0.323 -0.829 2.333 -1.480 -0.348 RESID 181 (P): ----- 0.476 1.920 0.042 -0.352 ----- RESID 182 (C): -2.672 0.038 -2.126 -2.030 16.118 0.522 RESID 183 (A): 0.790 0.160 -2.349 -1.621 1.065 -0.556 RESID 184 (L): 1.447 0.168 -0.418 -0.368 -0.549 -0.145 RESID 185 (D): 0.714 -0.260 -0.145 1.754 -0.360 0.210 RESID 186 (M): -2.642 -0.028 1.923 0.001 0.420 -0.739 RESID 187 (F): 1.734 0.121 0.692 0.649 1.206 0.300 RESID 188 (T): -3.051 0.368 -1.530 -0.956 0.576 0.290 RESID 189 (G): -0.969 ----- -0.571 -0.155 ----- -0.716 RESID 190 (V): -2.197 0.575 9.992 -0.295 0.259 -0.366 RESID 191 (E): 0.037 0.329 -0.034 -1.227 0.579 0.696 RESID 192 (F): -0.833 0.113 -1.248 -0.196 -0.320 -0.147 RESID 193 (V): -1.878 0.286 0.304 0.063 0.428 0.381 RESID 194 (C): 1.323 0.477 0.496 -6.910 8.293 -0.033 RESID 195 (C): 0.995 0.499 -1.062 -4.808 14.497 0.749 RESID 196 (P): ----- 0.027 -1.019 0.075 0.450 ----- DATA CS_STAT_INFO N RMS: 2.621 ppm Count: 58 Average Difference: 0.653 +/- 2.560 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 66 Average Difference: -0.048 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.797 ppm Count: 62 Average Difference: 0.026 +/- 1.812 ppm DATA CS_STAT_INFO CA RMS: 1.601 ppm Count: 63 Average Difference: 0.449 +/- 1.549 ppm DATA CS_STAT_INFO CB RMS: 4.424 ppm Count: 60 Average Difference: -1.306 +/- 4.262 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 60 Average Difference: 0.009 +/- 0.501 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 134 (A): HA 4.460 4.460 4.452 0.008 RESID 134 (A): CA 52.163 52.163 51.663 0.500 RESID 134 (A): CB 19.708 19.708 19.788 -0.080 RESID 134 (A): H 7.972 7.972 8.275 -0.303 RESID 135 (C): N 117.054 117.054 120.030 -2.976 RESID 135 (C): HA 5.102 5.102 4.488 0.614 RESID 135 (C): C 173.377 173.377 175.278 -1.901 RESID 135 (C): CA 57.975 57.975 58.864 -0.888 RESID 135 (C): CB 46.350 46.350 27.014 19.336 RESID 135 (C): H 8.498 8.498 8.531 -0.033 RESID 136 (Q): N 119.289 119.289 119.914 -0.625 RESID 136 (Q): HA 4.706 4.706 4.716 -0.010 RESID 136 (Q): C 174.263 174.263 174.171 0.092 RESID 136 (Q): CA 54.585 54.585 54.344 0.241 RESID 136 (Q): CB 32.302 32.302 32.664 -0.362 RESID 136 (Q): H 9.304 9.304 8.514 0.790 RESID 137 (F): N 126.361 126.361 121.565 4.796 RESID 137 (F): HA 5.178 5.178 4.736 0.442 RESID 137 (F): C 175.508 175.508 174.557 0.951 RESID 137 (F): CA 56.522 56.522 56.703 -0.180 RESID 137 (F): CB 40.537 40.537 40.974 -0.437 RESID 137 (F): H 8.930 8.930 8.548 0.382 RESID 138 (S): N 119.986 119.986 120.263 -0.277 RESID 138 (S): HA 4.331 4.331 4.028 0.303 RESID 138 (S): C 170.416 170.416 171.100 -0.684 RESID 138 (S): CA 57.007 57.007 56.954 0.053 RESID 138 (S): CB 65.241 65.241 64.236 1.005 RESID 138 (S): H 8.157 8.157 8.006 0.151 RESID 139 (H): HA 4.902 4.902 4.848 0.054 RESID 139 (H): C 173.392 173.392 173.371 0.021 RESID 139 (H): CA 55.069 55.069 54.032 1.037 RESID 139 (H): CB 31.818 31.818 33.008 -1.190 RESID 139 (H): H 8.013 8.013 7.378 0.635 RESID 140 (V): N 122.103 122.103 121.376 0.727 RESID 140 (V): HA 4.279 4.279 4.344 -0.065 RESID 140 (V): C 173.600 173.600 174.170 -0.570 RESID 140 (V): CA 61.850 61.850 61.712 0.138 RESID 140 (V): CB 34.724 34.724 34.344 0.380 RESID 140 (V): H 8.899 8.899 9.190 -0.291 RESID 141 (N): N 122.599 122.599 123.450 -0.851 RESID 141 (N): HA 5.121 5.121 5.178 -0.057 RESID 141 (N): C 174.540 174.540 173.748 0.792 RESID 141 (N): CA 52.647 52.647 52.228 0.419 RESID 141 (N): CB 41.021 41.021 41.551 -0.530 RESID 141 (N): H 8.622 8.622 8.618 0.004 RESID 142 (S): N 118.090 118.090 115.757 2.333 RESID 142 (S): HA 4.706 4.706 4.888 -0.182 RESID 142 (S): C 174.769 174.769 174.924 -0.155 RESID 142 (S): CA 57.491 57.491 56.516 0.975 RESID 142 (S): CB 64.757 64.757 65.974 -1.217 RESID 142 (S): H 8.733 8.733 8.422 0.311 RESID 143 (R): N 122.211 122.211 119.791 2.420 RESID 143 (R): HA 4.265 4.265 4.322 -0.057 RESID 143 (R): C 176.454 176.454 177.248 -0.794 RESID 143 (R): CA 57.975 57.975 58.121 -0.146 RESID 143 (R): CB 29.396 29.396 30.087 -0.691 RESID 143 (R): H 8.818 8.818 8.727 0.091 RESID 144 (D): N 116.920 116.920 118.504 -1.584 RESID 144 (D): HA 4.655 4.655 4.623 0.032 RESID 144 (D): C 175.611 175.611 176.535 -0.924 RESID 144 (D): CA 54.585 54.585 54.649 -0.064 RESID 144 (D): CB 41.021 41.021 41.301 -0.280 RESID 144 (D): H 8.449 8.449 8.446 0.003 RESID 145 (Q): N 119.023 119.023 119.606 -0.583 RESID 145 (Q): HA 4.523 4.523 4.305 0.218 RESID 145 (Q): C 174.263 174.263 174.484 -0.221 RESID 145 (Q): CA 55.069 55.069 56.743 -1.674 RESID 145 (Q): CB 30.365 30.365 27.565 2.800 RESID 145 (Q): H 7.968 7.968 8.279 -0.311 RESID 146 (C): N 120.652 120.652 125.551 -4.899 RESID 146 (C): HA 4.907 4.907 5.382 -0.475 RESID 146 (C): C 174.263 174.263 173.616 0.647 RESID 146 (C): CA 56.038 56.038 57.447 -1.409 RESID 146 (C): CB 41.021 41.021 27.870 13.151 RESID 146 (C): H 8.221 8.221 8.938 -0.717 RESID 147 (N): N 123.095 123.095 127.022 -3.927 RESID 147 (N): HA 5.168 5.168 5.045 0.123 RESID 147 (N): C 174.574 174.574 173.247 1.327 RESID 147 (N): CA 52.647 52.647 51.844 0.803 RESID 147 (N): CB 43.928 43.928 43.068 0.860 RESID 147 (N): H 9.126 9.126 8.506 0.620 RESID 148 (D): N 121.585 121.585 118.279 3.306 RESID 148 (D): HA 5.141 5.141 4.930 0.211 RESID 148 (D): C 174.302 174.302 177.330 -3.028 RESID 148 (D): CA 53.616 53.616 53.884 -0.268 RESID 148 (D): CB 41.990 41.990 41.768 0.222 RESID 148 (D): H 9.053 9.053 8.302 0.751 RESID 149 (Y): N 118.208 118.208 123.136 -4.928 RESID 149 (Y): HA 4.257 4.257 4.303 -0.046 RESID 149 (Y): C 176.830 176.830 177.438 -0.608 RESID 149 (Y): CA 63.304 63.304 64.205 -0.901 RESID 149 (Y): CB 39.568 39.568 39.185 0.383 RESID 149 (Y): H 9.149 9.149 9.255 -0.106 RESID 150 (Q): N 117.068 117.068 118.055 -0.987 RESID 150 (Q): HA 3.743 3.743 3.953 -0.210 RESID 150 (Q): C 177.504 177.504 178.281 -0.777 RESID 150 (Q): CA 58.944 58.944 59.640 -0.696 RESID 150 (Q): CB 27.458 27.458 28.688 -1.230 RESID 150 (Q): H 8.493 8.493 8.785 -0.292 RESID 151 (H): N 118.964 118.964 119.040 -0.076 RESID 151 (H): HA 3.968 3.968 4.164 -0.196 RESID 151 (H): C 178.398 178.398 177.404 0.994 RESID 151 (H): CA 59.913 59.913 59.098 0.815 RESID 151 (H): CB 28.912 28.912 29.211 -0.299 RESID 151 (H): H 8.382 8.382 9.188 -0.806 RESID 152 (W): N 119.208 119.208 120.390 -1.182 RESID 152 (W): HA 4.593 4.593 4.288 0.305 RESID 152 (W): C 177.283 177.283 178.543 -1.260 RESID 152 (W): CA 58.460 58.460 60.054 -1.595 RESID 152 (W): CB 29.880 29.880 29.553 0.327 RESID 152 (W): H 7.639 7.639 8.831 -1.192 RESID 153 (K): N 122.259 122.259 119.261 2.998 RESID 153 (K): HA 2.568 2.568 2.487 0.081 RESID 153 (K): C 179.409 179.409 178.729 0.680 RESID 153 (K): CA 59.428 59.428 59.390 0.038 RESID 153 (K): CB 31.818 31.818 31.806 0.012 RESID 153 (K): H 8.469 8.469 8.051 0.418 RESID 154 (D): N 120.289 120.289 118.908 1.381 RESID 154 (D): HA 4.184 4.184 4.319 -0.135 RESID 154 (D): C 179.046 179.046 178.160 0.886 RESID 154 (D): CA 57.007 57.007 57.351 -0.344 RESID 154 (D): CB 39.568 39.568 40.557 -0.989 RESID 154 (D): H 8.097 8.097 7.660 0.437 RESID 155 (E): N 123.229 123.229 120.790 2.439 RESID 155 (E): HA 3.825 3.825 3.895 -0.070 RESID 155 (E): C 177.841 177.841 178.600 -0.759 RESID 155 (E): CA 58.944 58.944 59.449 -0.505 RESID 155 (E): CB 29.396 29.396 29.786 -0.390 RESID 155 (E): H 8.264 8.264 8.114 0.150 RESID 156 (A): N 121.555 121.555 120.248 1.307 RESID 156 (A): HA 2.681 2.681 3.182 -0.501 RESID 156 (A): C 178.190 178.190 179.070 -0.880 RESID 156 (A): CA 55.069 55.069 54.538 0.531 RESID 156 (A): CB 17.286 17.286 17.629 -0.343 RESID 156 (A): H 8.086 8.086 8.636 -0.550 RESID 157 (G): N 101.908 101.908 106.453 -4.545 RESID 157 (G): C 176.493 176.493 176.212 0.281 RESID 157 (G): CA 47.319 47.319 46.839 0.480 RESID 157 (G): H 7.258 7.258 7.406 -0.148 RESID 158 (K): N 122.644 122.644 122.500 0.144 RESID 158 (K): HA 3.822 3.822 3.914 -0.092 RESID 158 (K): C 179.681 179.681 178.776 0.905 RESID 158 (K): CA 59.428 59.428 59.607 -0.179 RESID 158 (K): CB 33.271 33.271 32.184 1.087 RESID 158 (K): H 7.926 7.926 7.844 0.082 RESID 159 (Q): N 118.097 118.097 119.273 -1.176 RESID 159 (Q): HA 3.901 3.901 4.050 -0.149 RESID 159 (Q): C 180.679 180.679 178.120 2.559 RESID 159 (Q): CA 58.460 58.460 59.291 -0.831 RESID 159 (Q): CB 27.458 27.458 28.543 -1.085 RESID 159 (Q): H 8.385 8.385 8.468 -0.083 RESID 160 (C): N 116.111 116.111 117.614 -1.503 RESID 160 (C): HA 4.675 4.675 4.365 0.310 RESID 160 (C): C 175.806 175.806 176.795 -0.989 RESID 160 (C): CA 55.069 55.069 61.033 -5.964 RESID 160 (C): CB 33.271 33.271 26.511 6.760 RESID 160 (C): H 8.235 8.235 7.677 0.558 RESID 161 (K): N 117.831 117.831 118.662 -0.831 RESID 161 (K): HA 4.265 4.265 4.201 0.064 RESID 161 (K): C 176.998 176.998 178.903 -1.905 RESID 161 (K): CA 58.944 58.944 58.793 0.151 RESID 161 (K): CB 32.302 32.302 32.307 -0.005 RESID 161 (K): H 7.562 7.562 8.106 -0.544 RESID 162 (T): N 107.472 107.472 112.615 -5.143 RESID 162 (T): HA 4.183 4.183 4.157 0.026 RESID 162 (T): C 175.313 175.313 174.963 0.350 RESID 162 (T): CA 62.819 62.819 64.470 -1.651 RESID 162 (T): CB 70.085 70.085 69.398 0.687 RESID 162 (T): H 7.294 7.294 8.131 -0.837 RESID 163 (K): N 123.118 123.118 120.944 2.174 RESID 163 (K): HA 4.404 4.404 4.426 -0.022 RESID 163 (K): C 175.041 175.041 175.179 -0.138 RESID 163 (K): CA 55.553 55.553 56.054 -0.501 RESID 163 (K): CB 33.271 33.271 33.514 -0.243 RESID 163 (K): H 7.514 7.514 7.596 -0.082 RESID 164 (K): N 118.897 118.897 119.508 -0.611 RESID 164 (K): HA 4.980 4.980 4.482 0.498 RESID 164 (K): C 177.296 177.296 175.464 1.832 RESID 164 (K): CA 53.616 53.616 54.753 -1.137 RESID 164 (K): CB 34.724 34.724 33.920 0.803 RESID 164 (K): H 8.163 8.163 8.060 0.103 RESID 165 (S): N 118.127 118.127 114.712 3.415 RESID 165 (S): HA 4.632 4.632 4.389 0.243 RESID 165 (S): C 175.533 175.533 175.771 -0.238 RESID 165 (S): CA 57.007 57.007 58.218 -1.210 RESID 165 (S): CB 65.241 65.241 63.917 1.324 RESID 165 (S): H 9.057 9.057 8.437 0.620 RESID 166 (K): N 116.351 116.351 120.779 -4.428 RESID 166 (K): HA 4.155 4.155 4.251 -0.096 RESID 166 (K): C 173.900 173.900 177.539 -3.639 RESID 166 (K): CA 58.460 58.460 57.715 0.744 RESID 166 (K): CB 31.818 31.818 32.338 -0.520 RESID 166 (K): H 7.997 7.997 8.523 -0.526 RESID 167 (G): C 173.041 173.041 173.746 -0.705 RESID 167 (G): CA 45.381 45.381 44.242 1.139 RESID 168 (N): N 117.305 117.305 116.234 1.071 RESID 168 (N): HA 4.427 4.427 4.222 0.205 RESID 168 (N): C 173.967 173.967 175.080 -1.113 RESID 168 (N): CA 54.100 54.100 53.803 0.297 RESID 168 (N): CB 37.631 37.631 37.442 0.189 RESID 168 (N): H 8.411 8.411 7.960 0.451 RESID 169 (K): N 118.275 118.275 118.282 -0.007 RESID 169 (K): HA 4.544 4.544 4.266 0.278 RESID 169 (K): C 175.844 175.844 175.105 0.739 RESID 169 (K): CA 55.069 55.069 56.071 -1.002 RESID 169 (K): CB 33.756 33.756 33.822 -0.066 RESID 169 (K): H 7.526 7.526 7.729 -0.203 RESID 170 (D): N 122.866 122.866 117.728 5.138 RESID 170 (D): HA 4.662 4.662 4.879 -0.217 RESID 170 (D): C 175.922 175.922 174.846 1.076 RESID 170 (D): CA 55.069 55.069 53.353 1.716 RESID 170 (D): CB 41.506 41.506 43.842 -2.336 RESID 170 (D): H 8.422 8.422 8.357 0.065 RESID 171 (M): N 120.149 120.149 119.662 0.487 RESID 171 (M): HA 4.617 4.617 5.115 -0.498 RESID 171 (M): C 174.393 174.393 174.914 -0.521 RESID 171 (M): CA 56.038 56.038 54.783 1.255 RESID 171 (M): CB 34.240 34.240 36.729 -2.489 RESID 171 (M): H 8.094 8.094 8.676 -0.582 RESID 172 (I): N 114.025 114.025 118.123 -4.098 RESID 172 (I): HA 4.588 4.588 4.539 0.049 RESID 172 (I): C 175.702 175.702 174.394 1.308 RESID 172 (I): CA 58.944 58.944 60.083 -1.139 RESID 172 (I): CB 41.990 41.990 39.305 2.685 RESID 172 (I): H 8.607 8.607 8.991 -0.384 RESID 173 (V): N 123.258 123.258 120.328 2.930 RESID 173 (V): HA 4.595 4.595 4.689 -0.094 RESID 173 (V): C 175.780 175.780 175.864 -0.084 RESID 173 (V): CA 62.335 62.335 61.639 0.696 RESID 173 (V): CB 32.302 32.302 32.730 -0.428 RESID 173 (V): H 8.470 8.470 8.143 0.327 RESID 174 (R): N 130.996 130.996 129.858 1.138 RESID 174 (R): HA 4.480 4.480 4.324 0.156 RESID 174 (R): C 175.870 175.870 176.321 -0.451 RESID 174 (R): CA 56.522 56.522 57.711 -1.188 RESID 174 (R): CB 31.818 31.818 31.007 0.811 RESID 174 (R): H 9.371 9.371 8.735 0.636 RESID 175 (S): N 110.900 110.900 112.644 -1.744 RESID 175 (S): HA 4.699 4.699 4.788 -0.089 RESID 175 (S): C 171.725 171.725 173.013 -1.288 RESID 175 (S): CA 57.491 57.491 57.319 0.172 RESID 175 (S): CB 64.757 64.757 65.540 -0.783 RESID 175 (S): H 7.742 7.742 7.809 -0.067 RESID 176 (F): N 117.024 117.024 121.845 -4.821 RESID 176 (F): HA 5.540 5.540 5.027 0.513 RESID 176 (F): C 172.941 172.941 173.106 -0.165 RESID 176 (F): CA 57.491 57.491 58.270 -0.779 RESID 176 (F): CB 41.990 41.990 42.003 -0.013 RESID 176 (F): H 8.234 8.234 8.542 -0.308 RESID 177 (A): N 124.428 124.428 127.232 -2.804 RESID 177 (A): HA 4.546 4.546 4.153 0.393 RESID 177 (A): C 176.337 176.337 174.348 1.989 RESID 177 (A): CA 51.678 51.678 51.289 0.389 RESID 177 (A): CB 22.130 22.130 21.955 0.175 RESID 177 (A): H 9.206 9.206 8.296 0.910 RESID 178 (V): N 114.195 114.195 118.588 -4.393 RESID 178 (V): HA 4.452 4.452 3.527 0.925 RESID 178 (V): C 175.844 175.844 174.353 1.491 RESID 178 (V): CA 61.366 61.366 62.941 -1.575 RESID 178 (V): CB 33.271 33.271 31.506 1.765 RESID 178 (V): H 7.958 7.958 7.973 -0.015 RESID 179 (L): N 119.734 119.734 123.823 -4.089 RESID 179 (L): HA 4.532 4.532 4.492 0.040 RESID 179 (L): C 175.598 175.598 177.709 -2.111 RESID 179 (L): CA 53.131 53.131 53.997 -0.866 RESID 179 (L): CB 41.506 41.506 42.643 -1.137 RESID 179 (L): H 7.404 7.404 8.427 -1.023 RESID 180 (E): N 116.935 116.935 119.309 -2.374 RESID 180 (E): HA 4.277 4.277 4.591 -0.314 RESID 180 (E): C 173.913 173.913 174.745 -0.832 RESID 180 (E): CA 56.522 56.522 54.233 2.289 RESID 180 (E): CB 28.427 28.427 29.906 -1.479 RESID 180 (E): H 7.962 7.962 8.312 -0.350 RESID 181 (P): HA 4.970 4.970 4.417 0.553 RESID 181 (P): C 177.452 177.452 175.637 1.815 RESID 181 (P): CA 62.819 62.819 62.796 0.023 RESID 181 (P): CB 32.302 32.302 32.576 -0.274 RESID 182 (C): N 117.875 117.875 120.798 -2.923 RESID 182 (C): HA 4.819 4.819 4.868 -0.049 RESID 182 (C): C 172.799 172.799 174.749 -1.950 RESID 182 (C): CA 54.585 54.585 56.779 -2.195 RESID 182 (C): CB 46.350 46.350 30.174 16.176 RESID 182 (C): H 8.637 8.637 8.190 0.447 RESID 183 (A): N 124.162 124.162 123.367 0.795 RESID 183 (A): HA 4.247 4.247 4.087 0.160 RESID 183 (A): C 176.078 176.078 178.432 -2.354 RESID 183 (A): CA 51.194 51.194 52.808 -1.614 RESID 183 (A): CB 20.192 20.192 19.123 1.069 RESID 183 (A): H 8.168 8.168 8.722 -0.554 RESID 184 (L): N 120.704 120.704 119.243 1.461 RESID 184 (L): HA 4.139 4.139 3.963 0.176 RESID 184 (L): C 176.933 176.933 177.379 -0.446 RESID 184 (L): CA 57.491 57.491 57.832 -0.341 RESID 184 (L): CB 41.021 41.021 41.579 -0.558 RESID 184 (L): H 8.320 8.320 8.476 -0.156 RESID 185 (D): N 119.978 119.978 118.964 1.014 RESID 185 (D): HA 4.398 4.398 4.645 -0.247 RESID 185 (D): C 174.378 174.378 174.526 -0.148 RESID 185 (D): CA 55.553 55.553 53.868 1.685 RESID 185 (D): CB 40.053 40.053 40.753 -0.700 RESID 185 (D): H 8.586 8.586 8.356 0.230 RESID 186 (M): N 115.143 115.143 117.840 -2.697 RESID 186 (M): HA 4.820 4.820 4.870 -0.050 RESID 186 (M): C 175.365 175.365 173.493 1.872 RESID 186 (M): CA 55.069 55.069 55.047 0.022 RESID 186 (M): CB 38.599 38.599 38.129 0.470 RESID 186 (M): H 7.085 7.085 7.819 -0.734 RESID 187 (F): N 119.534 119.534 118.054 1.480 RESID 187 (F): HA 5.538 5.538 5.408 0.130 RESID 187 (F): C 177.828 177.828 177.217 0.611 RESID 187 (F): CA 57.975 57.975 57.142 0.832 RESID 187 (F): CB 43.928 43.928 42.893 1.035 RESID 187 (F): H 9.664 9.664 9.389 0.275 RESID 188 (T): N 113.981 113.981 118.087 -4.106 RESID 188 (T): HA 4.955 4.955 4.570 0.385 RESID 188 (T): C 173.317 173.317 174.655 -1.338 RESID 188 (T): CA 63.304 63.304 64.254 -0.950 RESID 188 (T): CB 70.085 70.085 69.649 0.436 RESID 188 (T): H 8.923 8.923 8.635 0.288 RESID 189 (G): N 105.991 105.991 106.912 -0.921 RESID 189 (G): C 170.234 170.234 170.928 -0.694 RESID 189 (G): CA 44.897 44.897 45.224 -0.327 RESID 189 (G): H 6.724 6.724 7.442 -0.718 RESID 190 (V): N 116.180 116.180 118.754 -2.574 RESID 190 (V): HA 4.874 4.874 4.361 0.513 RESID 190 (V): C 182.818 182.818 172.993 9.825 RESID 190 (V): CA 58.944 58.944 59.164 -0.220 RESID 190 (V): CB 35.209 35.209 35.367 -0.159 RESID 190 (V): H 8.336 8.336 8.693 -0.357 RESID 191 (E): N 125.398 125.398 125.975 -0.577 RESID 191 (E): HA 5.134 5.134 4.771 0.363 RESID 191 (E): C 174.923 174.923 174.797 0.126 RESID 191 (E): CA 53.616 53.616 54.761 -1.145 RESID 191 (E): CB 32.787 32.787 32.067 0.720 RESID 191 (E): H 9.137 9.137 8.463 0.674 RESID 192 (F): N 116.876 116.876 117.173 -0.297 RESID 192 (F): HA 5.462 5.462 5.432 0.030 RESID 192 (F): C 172.188 172.188 173.474 -1.286 RESID 192 (F): CA 56.038 56.038 56.397 -0.359 RESID 192 (F): CB 41.506 41.506 41.834 -0.328 RESID 192 (F): H 8.258 8.258 8.417 -0.159 RESID 193 (V): N 118.786 118.786 120.288 -1.502 RESID 193 (V): HA 4.759 4.759 4.480 0.279 RESID 193 (V): C 175.819 175.819 175.372 0.447 RESID 193 (V): CA 61.366 61.366 61.457 -0.091 RESID 193 (V): CB 34.240 34.240 34.360 -0.120 RESID 193 (V): H 8.480 8.480 8.154 0.326 RESID 194 (C): N 125.243 125.243 123.970 1.273 RESID 194 (C): HA 5.879 5.879 5.430 0.449 RESID 194 (C): C 174.790 174.790 174.409 0.381 RESID 194 (C): CA 51.194 51.194 58.175 -6.981 RESID 194 (C): CB 38.599 38.599 30.112 8.487 RESID 194 (C): H 9.176 9.176 9.123 0.053 RESID 195 (C): N 121.659 121.659 120.649 1.010 RESID 195 (C): HA 5.375 5.375 4.871 0.504 RESID 195 (C): C 171.582 171.582 172.626 -1.044 RESID 195 (C): CA 53.131 53.131 58.005 -4.874 RESID 195 (C): CB 45.381 45.381 30.887 14.494 RESID 195 (C): H 9.619 9.619 8.895 0.724 RESID 196 (P): HA 4.734 4.734 4.696 0.038 RESID 196 (P): C 175.373 175.373 176.619 -1.246 RESID 196 (P): CA 63.304 63.304 63.208 0.096 RESID 196 (P): CB 32.302 32.302 31.811 0.491 N HA C CA CB H RESID 135 (C): -2.976 0.614 -1.901 -0.888 19.336 -0.033 RESID 136 (Q): -0.625 -0.010 0.092 0.241 -0.362 0.790 RESID 137 (F): 4.796 0.442 0.951 -0.180 -0.437 0.382 RESID 138 (S): -0.277 0.303 -0.684 0.053 1.005 0.151 RESID 139 (H): ----- 0.054 0.021 1.037 -1.190 0.635 RESID 140 (V): 0.727 -0.065 -0.570 0.138 0.380 -0.291 RESID 141 (N): -0.851 -0.057 0.792 0.419 -0.530 0.004 RESID 142 (S): 2.333 -0.182 -0.155 0.975 -1.217 0.311 RESID 143 (R): 2.420 -0.057 -0.794 -0.146 -0.691 0.091 RESID 144 (D): -1.584 0.032 -0.924 -0.064 -0.280 0.003 RESID 145 (Q): -0.583 0.218 -0.221 -1.674 2.800 -0.311 RESID 146 (C): -4.899 -0.475 0.647 -1.409 13.151 -0.717 RESID 147 (N): -3.927 0.123 1.327 0.803 0.860 0.620 RESID 148 (D): 3.306 0.211 -3.028 -0.268 0.222 0.751 RESID 149 (Y): -4.928 -0.046 -0.608 -0.901 0.383 -0.106 RESID 150 (Q): -0.987 -0.210 -0.777 -0.696 -1.230 -0.292 RESID 151 (H): -0.076 -0.196 0.994 0.815 -0.299 -0.806 RESID 152 (W): -1.182 0.305 -1.260 -1.595 0.327 -1.192 RESID 153 (K): 2.998 0.081 0.680 0.038 0.012 0.418 RESID 154 (D): 1.381 -0.135 0.886 -0.344 -0.989 0.437 RESID 155 (E): 2.439 -0.070 -0.759 -0.505 -0.390 0.150 RESID 156 (A): 1.307 -0.501 -0.880 0.531 -0.343 -0.550 RESID 157 (G): -4.545 ----- 0.281 0.480 ----- -0.148 RESID 158 (K): 0.144 -0.092 0.905 -0.179 1.087 0.082 RESID 159 (Q): -1.176 -0.149 2.559 -0.831 -1.085 -0.083 RESID 160 (C): -1.503 0.310 -0.989 -5.964 6.760 0.558 RESID 161 (K): -0.831 0.064 -1.905 0.151 -0.005 -0.544 RESID 162 (T): -5.143 0.026 0.350 -1.651 0.687 -0.837 RESID 163 (K): 2.174 -0.022 -0.138 -0.501 -0.243 -0.082 RESID 164 (K): -0.611 0.498 1.832 -1.137 0.803 0.103 RESID 165 (S): 3.415 0.243 -0.238 -1.210 1.324 0.620 RESID 166 (K): -4.428 -0.096 -3.639 0.744 -0.520 -0.526 RESID 167 (G): ----- ----- -0.705 1.139 ----- ----- RESID 168 (N): 1.071 0.205 -1.113 0.297 0.189 0.451 RESID 169 (K): -0.007 0.278 0.739 -1.002 -0.066 -0.203 RESID 170 (D): 5.138 -0.217 1.076 1.716 -2.336 0.065 RESID 171 (M): 0.487 -0.498 -0.521 1.255 -2.489 -0.582 RESID 172 (I): -4.098 0.049 1.308 -1.139 2.685 -0.384 RESID 173 (V): 2.930 -0.094 -0.084 0.696 -0.428 0.327 RESID 174 (R): 1.138 0.156 -0.451 -1.188 0.811 0.636 RESID 175 (S): -1.744 -0.089 -1.288 0.172 -0.783 -0.067 RESID 176 (F): -4.821 0.513 -0.165 -0.779 -0.013 -0.308 RESID 177 (A): -2.804 0.393 1.989 0.389 0.175 0.910 RESID 178 (V): -4.393 0.925 1.491 -1.575 1.765 -0.015 RESID 179 (L): -4.089 0.040 -2.111 -0.866 -1.137 -1.023 RESID 180 (E): -2.374 -0.314 -0.832 2.289 -1.479 -0.350 RESID 181 (P): ----- 0.553 1.815 0.023 -0.274 ----- RESID 182 (C): -2.923 -0.049 -1.950 -2.195 16.176 0.447 RESID 183 (A): 0.795 0.160 -2.354 -1.614 1.069 -0.554 RESID 184 (L): 1.461 0.176 -0.446 -0.341 -0.558 -0.156 RESID 185 (D): 1.014 -0.247 -0.148 1.685 -0.700 0.230 RESID 186 (M): -2.697 -0.050 1.872 0.022 0.470 -0.734 RESID 187 (F): 1.480 0.130 0.611 0.832 1.035 0.275 RESID 188 (T): -4.106 0.385 -1.338 -0.950 0.436 0.288 RESID 189 (G): -0.921 ----- -0.694 -0.327 ----- -0.718 RESID 190 (V): -2.574 0.513 9.825 -0.220 -0.159 -0.357 RESID 191 (E): -0.577 0.363 0.126 -1.145 0.720 0.674 RESID 192 (F): -0.297 0.030 -1.286 -0.359 -0.328 -0.159 RESID 193 (V): -1.502 0.279 0.447 -0.091 -0.120 0.326 RESID 194 (C): 1.273 0.449 0.381 -6.981 8.487 0.053 RESID 195 (C): 1.010 0.504 -1.044 -4.874 14.494 0.724 RESID 196 (P): ----- 0.038 -1.246 0.096 0.491 ----- DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 58 Average Difference: 0.618 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 66 Average Difference: -0.043 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.763 ppm Count: 62 Average Difference: 0.052 +/- 1.777 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 63 Average Difference: 0.448 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 4.454 ppm Count: 60 Average Difference: -1.290 +/- 4.299 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 60 Average Difference: 0.015 +/- 0.492 ppm