For BMRB entry 19216: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 120.403 -3.323 RESID 126 (F): HA 4.554 4.554 5.043 -0.489 RESID 126 (F): H 7.819 7.819 6.656 1.163 RESID 128 (Q): N 116.366 116.366 117.627 -1.261 RESID 128 (Q): HA 4.012 4.012 4.244 -0.232 RESID 128 (Q): H 8.235 8.235 8.653 -0.418 RESID 129 (I): N 119.030 119.030 120.279 -1.249 RESID 129 (I): HA 3.697 3.697 4.157 -0.461 RESID 129 (I): H 7.979 7.979 8.228 -0.249 RESID 130 (N): N 117.862 117.862 121.982 -4.120 RESID 130 (N): HA 4.369 4.369 4.481 -0.112 RESID 130 (N): H 7.947 7.947 7.865 0.082 RESID 131 (F): N 121.264 121.264 121.508 -0.244 RESID 131 (F): HA 4.192 4.192 4.248 -0.056 RESID 131 (F): H 8.191 8.191 7.650 0.541 RESID 132 (L): N 119.136 119.136 118.437 0.699 RESID 132 (L): HA 3.817 3.817 4.056 -0.239 RESID 132 (L): H 8.133 8.133 8.456 -0.323 RESID 133 (G): N 104.775 104.775 106.142 -1.367 RESID 133 (G): H 8.552 8.552 8.265 0.287 RESID 134 (S): N 117.180 117.180 117.525 -0.345 RESID 134 (S): HA 4.000 4.000 4.250 -0.250 RESID 134 (S): H 7.894 7.894 8.216 -0.322 RESID 135 (L): N 122.747 122.747 123.510 -0.763 RESID 135 (L): HA 3.827 3.827 4.095 -0.268 RESID 135 (L): H 7.617 7.617 7.492 0.125 RESID 136 (L): N 119.737 119.737 119.375 0.362 RESID 136 (L): HA 3.984 3.984 4.004 -0.020 RESID 136 (L): H 7.906 7.906 7.404 0.502 RESID 137 (I): N 119.485 119.485 118.527 0.958 RESID 137 (I): HA 3.507 3.507 3.704 -0.197 RESID 137 (I): H 8.116 8.116 7.381 0.735 RESID 138 (A): N 121.294 121.294 121.937 -0.643 RESID 138 (A): HA 3.911 3.911 4.002 -0.091 RESID 138 (A): H 8.315 8.315 8.613 -0.298 RESID 139 (G): N 108.074 108.074 106.560 1.514 RESID 139 (G): H 8.742 8.742 8.108 0.634 RESID 140 (C): N 122.305 122.305 118.838 3.467 RESID 140 (C): HA 4.055 4.055 4.190 -0.135 RESID 140 (C): H 8.335 8.335 7.650 0.685 RESID 141 (I): N 119.790 119.790 121.192 -1.402 RESID 141 (I): HA 3.606 3.606 3.814 -0.208 RESID 141 (I): H 8.434 8.434 7.580 0.854 RESID 142 (T): N 113.881 113.881 113.426 0.455 RESID 142 (T): HA 3.826 3.826 4.120 -0.294 RESID 142 (T): H 8.135 8.135 8.244 -0.109 RESID 143 (S): N 113.341 113.341 113.416 -0.075 RESID 143 (S): HA 4.186 4.186 4.135 0.051 RESID 143 (S): H 7.645 7.645 8.265 -0.620 RESID 144 (T): N 109.909 109.909 114.495 -4.586 RESID 144 (T): HA 4.195 4.195 4.357 -0.162 RESID 144 (T): H 7.345 7.345 7.984 -0.639 RESID 145 (D): N 117.909 117.909 119.193 -1.284 RESID 145 (D): HA 4.820 4.820 4.942 -0.122 RESID 145 (D): H 7.881 7.881 7.945 -0.064 RESID 146 (P): HA 3.766 3.766 4.343 -0.577 RESID 147 (V): N 115.698 115.698 117.535 -1.837 RESID 147 (V): HA 3.568 3.568 3.824 -0.256 RESID 147 (V): H 7.202 7.202 8.327 -1.125 RESID 148 (L): N 117.872 117.872 120.309 -2.437 RESID 148 (L): HA 3.957 3.957 4.117 -0.160 RESID 148 (L): H 7.253 7.253 7.932 -0.679 RESID 149 (S): N 112.219 112.219 113.883 -1.664 RESID 149 (S): HA 3.933 3.933 3.979 -0.046 RESID 149 (S): H 7.914 7.914 7.914 0.000 RESID 150 (A): N 122.208 122.208 122.856 -0.648 RESID 150 (A): HA 3.905 3.905 4.164 -0.259 RESID 150 (A): H 7.695 7.695 7.542 0.153 RESID 151 (L): N 117.368 117.368 119.533 -2.165 RESID 151 (L): HA 3.943 3.943 4.042 -0.099 RESID 151 (L): H 7.743 7.743 7.671 0.072 RESID 152 (I): N 117.389 117.389 117.349 0.040 RESID 152 (I): HA 3.634 3.634 3.881 -0.247 RESID 152 (I): H 7.861 7.861 7.458 0.403 RESID 153 (V): N 117.297 117.297 116.467 0.830 RESID 153 (V): HA 3.666 3.666 3.769 -0.103 RESID 153 (V): H 8.052 8.052 7.729 0.323 N HA C CA CB H RESID 128 (Q): -1.261 -0.232 ----- ----- ----- -0.418 RESID 129 (I): -1.249 -0.461 ----- ----- ----- -0.249 RESID 130 (N): -4.120 -0.112 ----- ----- ----- 0.082 RESID 131 (F): -0.244 -0.056 ----- ----- ----- 0.541 RESID 132 (L): 0.699 -0.239 ----- ----- ----- -0.323 RESID 133 (G): -1.367 ----- ----- ----- ----- 0.287 RESID 134 (S): -0.345 -0.250 ----- ----- ----- -0.322 RESID 135 (L): -0.763 -0.268 ----- ----- ----- 0.125 RESID 136 (L): 0.362 -0.020 ----- ----- ----- 0.502 RESID 137 (I): 0.958 -0.197 ----- ----- ----- 0.735 RESID 138 (A): -0.643 -0.091 ----- ----- ----- -0.298 RESID 139 (G): 1.514 ----- ----- ----- ----- 0.634 RESID 140 (C): 3.467 -0.135 ----- ----- ----- 0.685 RESID 141 (I): -1.402 -0.208 ----- ----- ----- 0.854 RESID 142 (T): 0.455 -0.294 ----- ----- ----- -0.109 RESID 143 (S): -0.075 0.051 ----- ----- ----- -0.620 RESID 144 (T): -4.586 -0.162 ----- ----- ----- -0.639 RESID 145 (D): -1.284 -0.122 ----- ----- ----- -0.064 RESID 146 (P): ----- -0.577 ----- ----- ----- ----- RESID 147 (V): -1.837 -0.256 ----- ----- ----- -1.125 RESID 148 (L): -2.437 -0.160 ----- ----- ----- -0.679 RESID 149 (S): -1.664 -0.046 ----- ----- ----- 0.000 RESID 150 (A): -0.648 -0.259 ----- ----- ----- 0.153 RESID 151 (L): -2.165 -0.099 ----- ----- ----- 0.072 RESID 152 (I): 0.040 -0.247 ----- ----- ----- 0.403 RESID 153 (V): 0.830 -0.103 ----- ----- ----- 0.323 DATA CS_STAT_INFO N RMS: 1.889 ppm Count: 26 Average Difference: 0.811 +/- 1.740 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 28 Average Difference: 0.163 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 26 Average Difference: -0.066 +/- 0.544 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 121.992 -4.912 RESID 126 (F): HA 4.554 4.554 4.385 0.169 RESID 126 (F): H 7.819 7.819 8.173 -0.354 RESID 128 (Q): N 116.366 116.366 119.134 -2.768 RESID 128 (Q): HA 4.012 4.012 4.228 -0.216 RESID 128 (Q): H 8.235 8.235 8.426 -0.191 RESID 129 (I): N 119.030 119.030 121.843 -2.813 RESID 129 (I): HA 3.697 3.697 4.031 -0.334 RESID 129 (I): H 7.979 7.979 7.888 0.091 RESID 130 (N): N 117.862 117.862 127.540 -9.678 RESID 130 (N): HA 4.369 4.369 4.495 -0.126 RESID 130 (N): H 7.947 7.947 9.047 -1.100 RESID 131 (F): N 121.264 121.264 120.049 1.215 RESID 131 (F): HA 4.192 4.192 4.224 -0.032 RESID 131 (F): H 8.191 8.191 7.993 0.198 RESID 132 (L): N 119.136 119.136 120.233 -1.097 RESID 132 (L): HA 3.817 3.817 4.146 -0.329 RESID 132 (L): H 8.133 8.133 8.231 -0.098 RESID 133 (G): N 104.775 104.775 105.495 -0.720 RESID 133 (G): H 8.552 8.552 7.900 0.652 RESID 134 (S): N 117.180 117.180 117.275 -0.095 RESID 134 (S): HA 4.000 4.000 4.155 -0.155 RESID 134 (S): H 7.894 7.894 7.616 0.278 RESID 135 (L): N 122.747 122.747 122.176 0.571 RESID 135 (L): HA 3.827 3.827 4.049 -0.222 RESID 135 (L): H 7.617 7.617 7.750 -0.133 RESID 136 (L): N 119.737 119.737 119.044 0.693 RESID 136 (L): HA 3.984 3.984 3.939 0.045 RESID 136 (L): H 7.906 7.906 7.257 0.649 RESID 137 (I): N 119.485 119.485 118.827 0.658 RESID 137 (I): HA 3.507 3.507 3.727 -0.220 RESID 137 (I): H 8.116 8.116 7.269 0.847 RESID 138 (A): N 121.294 121.294 122.141 -0.847 RESID 138 (A): HA 3.911 3.911 4.044 -0.133 RESID 138 (A): H 8.315 8.315 7.735 0.580 RESID 139 (G): N 108.074 108.074 107.387 0.687 RESID 139 (G): H 8.742 8.742 8.013 0.729 RESID 140 (C): N 122.305 122.305 120.926 1.379 RESID 140 (C): HA 4.055 4.055 4.244 -0.189 RESID 140 (C): H 8.335 8.335 7.983 0.352 RESID 141 (I): N 119.790 119.790 121.549 -1.759 RESID 141 (I): HA 3.606 3.606 3.882 -0.276 RESID 141 (I): H 8.434 8.434 8.664 -0.230 RESID 142 (T): N 113.881 113.881 114.015 -0.134 RESID 142 (T): HA 3.826 3.826 4.083 -0.257 RESID 142 (T): H 8.135 8.135 7.668 0.467 RESID 143 (S): N 113.341 113.341 116.337 -2.996 RESID 143 (S): HA 4.186 4.186 4.314 -0.128 RESID 143 (S): H 7.645 7.645 7.730 -0.085 RESID 144 (T): N 109.909 109.909 115.258 -5.349 RESID 144 (T): HA 4.195 4.195 4.207 -0.012 RESID 144 (T): H 7.345 7.345 8.470 -1.125 RESID 145 (D): N 117.909 117.909 126.384 -8.475 RESID 145 (D): HA 4.820 4.820 4.904 -0.084 RESID 145 (D): H 7.881 7.881 8.092 -0.211 RESID 146 (P): HA 3.766 3.766 4.464 -0.698 RESID 147 (V): N 115.698 115.698 114.407 1.291 RESID 147 (V): HA 3.568 3.568 4.301 -0.733 RESID 147 (V): H 7.202 7.202 7.773 -0.571 RESID 148 (L): N 117.872 117.872 122.007 -4.135 RESID 148 (L): HA 3.957 3.957 4.225 -0.268 RESID 148 (L): H 7.253 7.253 7.947 -0.694 RESID 149 (S): N 112.219 112.219 114.970 -2.751 RESID 149 (S): HA 3.933 3.933 4.198 -0.265 RESID 149 (S): H 7.914 7.914 8.334 -0.420 RESID 150 (A): N 122.208 122.208 123.429 -1.221 RESID 150 (A): HA 3.905 3.905 4.188 -0.283 RESID 150 (A): H 7.695 7.695 7.460 0.235 RESID 151 (L): N 117.368 117.368 118.554 -1.186 RESID 151 (L): HA 3.943 3.943 4.031 -0.088 RESID 151 (L): H 7.743 7.743 7.701 0.042 RESID 152 (I): N 117.389 117.389 117.194 0.195 RESID 152 (I): HA 3.634 3.634 3.917 -0.283 RESID 152 (I): H 7.861 7.861 7.356 0.505 RESID 153 (V): N 117.297 117.297 116.253 1.044 RESID 153 (V): HA 3.666 3.666 3.726 -0.060 RESID 153 (V): H 8.052 8.052 7.929 0.123 N HA C CA CB H RESID 128 (Q): -2.768 -0.216 ----- ----- ----- -0.191 RESID 129 (I): -2.813 -0.334 ----- ----- ----- 0.091 RESID 130 (N): -9.678 -0.126 ----- ----- ----- -1.100 RESID 131 (F): 1.215 -0.032 ----- ----- ----- 0.198 RESID 132 (L): -1.097 -0.329 ----- ----- ----- -0.098 RESID 133 (G): -0.720 ----- ----- ----- ----- 0.652 RESID 134 (S): -0.095 -0.155 ----- ----- ----- 0.278 RESID 135 (L): 0.571 -0.222 ----- ----- ----- -0.133 RESID 136 (L): 0.693 0.045 ----- ----- ----- 0.649 RESID 137 (I): 0.658 -0.220 ----- ----- ----- 0.847 RESID 138 (A): -0.847 -0.133 ----- ----- ----- 0.580 RESID 139 (G): 0.687 ----- ----- ----- ----- 0.729 RESID 140 (C): 1.379 -0.189 ----- ----- ----- 0.352 RESID 141 (I): -1.759 -0.276 ----- ----- ----- -0.230 RESID 142 (T): -0.134 -0.257 ----- ----- ----- 0.467 RESID 143 (S): -2.996 -0.128 ----- ----- ----- -0.085 RESID 144 (T): -5.349 -0.012 ----- ----- ----- -1.125 RESID 145 (D): -8.475 -0.084 ----- ----- ----- -0.211 RESID 146 (P): ----- -0.698 ----- ----- ----- ----- RESID 147 (V): 1.291 -0.733 ----- ----- ----- -0.571 RESID 148 (L): -4.135 -0.268 ----- ----- ----- -0.694 RESID 149 (S): -2.751 -0.265 ----- ----- ----- -0.420 RESID 150 (A): -1.221 -0.283 ----- ----- ----- 0.235 RESID 151 (L): -1.186 -0.088 ----- ----- ----- 0.042 RESID 152 (I): 0.195 -0.283 ----- ----- ----- 0.505 RESID 153 (V): 1.044 -0.060 ----- ----- ----- 0.123 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 26 Average Difference: 1.662 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 28 Average Difference: 0.165 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 26 Average Difference: -0.021 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.585 -2.505 RESID 126 (F): HA 4.554 4.554 5.006 -0.452 RESID 126 (F): H 7.819 7.819 7.338 0.481 RESID 128 (Q): N 116.366 116.366 118.765 -2.399 RESID 128 (Q): HA 4.012 4.012 4.136 -0.124 RESID 128 (Q): H 8.235 8.235 8.528 -0.293 RESID 129 (I): N 119.030 119.030 120.606 -1.576 RESID 129 (I): HA 3.697 3.697 3.628 0.069 RESID 129 (I): H 7.979 7.979 8.352 -0.373 RESID 130 (N): N 117.862 117.862 117.889 -0.027 RESID 130 (N): HA 4.369 4.369 4.495 -0.126 RESID 130 (N): H 7.947 7.947 7.662 0.285 RESID 131 (F): N 121.264 121.264 121.229 0.035 RESID 131 (F): HA 4.192 4.192 4.237 -0.045 RESID 131 (F): H 8.191 8.191 8.338 -0.147 RESID 132 (L): N 119.136 119.136 118.253 0.883 RESID 132 (L): HA 3.817 3.817 4.106 -0.289 RESID 132 (L): H 8.133 8.133 8.265 -0.132 RESID 133 (G): N 104.775 104.775 106.117 -1.342 RESID 133 (G): H 8.552 8.552 7.987 0.565 RESID 134 (S): N 117.180 117.180 118.838 -1.658 RESID 134 (S): HA 4.000 4.000 4.168 -0.168 RESID 134 (S): H 7.894 7.894 8.289 -0.395 RESID 135 (L): N 122.747 122.747 122.147 0.600 RESID 135 (L): HA 3.827 3.827 4.103 -0.276 RESID 135 (L): H 7.617 7.617 7.796 -0.179 RESID 136 (L): N 119.737 119.737 119.872 -0.135 RESID 136 (L): HA 3.984 3.984 4.006 -0.022 RESID 136 (L): H 7.906 7.906 7.403 0.503 RESID 137 (I): N 119.485 119.485 117.699 1.786 RESID 137 (I): HA 3.507 3.507 3.673 -0.166 RESID 137 (I): H 8.116 8.116 7.292 0.824 RESID 138 (A): N 121.294 121.294 122.294 -1.000 RESID 138 (A): HA 3.911 3.911 4.020 -0.109 RESID 138 (A): H 8.315 8.315 8.129 0.186 RESID 139 (G): N 108.074 108.074 105.592 2.482 RESID 139 (G): H 8.742 8.742 8.425 0.317 RESID 140 (C): N 122.305 122.305 120.900 1.405 RESID 140 (C): HA 4.055 4.055 4.152 -0.097 RESID 140 (C): H 8.335 8.335 7.932 0.403 RESID 141 (I): N 119.790 119.790 116.036 3.754 RESID 141 (I): HA 3.606 3.606 3.889 -0.283 RESID 141 (I): H 8.434 8.434 7.813 0.621 RESID 142 (T): N 113.881 113.881 115.175 -1.294 RESID 142 (T): HA 3.826 3.826 4.037 -0.211 RESID 142 (T): H 8.135 8.135 7.756 0.379 RESID 143 (S): N 113.341 113.341 115.219 -1.878 RESID 143 (S): HA 4.186 4.186 4.161 0.025 RESID 143 (S): H 7.645 7.645 7.715 -0.070 RESID 144 (T): N 109.909 109.909 115.061 -5.152 RESID 144 (T): HA 4.195 4.195 4.096 0.099 RESID 144 (T): H 7.345 7.345 8.298 -0.953 RESID 145 (D): N 117.909 117.909 124.784 -6.875 RESID 145 (D): HA 4.820 4.820 4.869 -0.049 RESID 145 (D): H 7.881 7.881 8.412 -0.531 RESID 146 (P): HA 3.766 3.766 4.490 -0.724 RESID 147 (V): N 115.698 115.698 115.880 -0.182 RESID 147 (V): HA 3.568 3.568 3.796 -0.228 RESID 147 (V): H 7.202 7.202 8.256 -1.054 RESID 148 (L): N 117.872 117.872 121.584 -3.712 RESID 148 (L): HA 3.957 3.957 4.150 -0.193 RESID 148 (L): H 7.253 7.253 7.733 -0.480 RESID 149 (S): N 112.219 112.219 115.785 -3.566 RESID 149 (S): HA 3.933 3.933 4.076 -0.143 RESID 149 (S): H 7.914 7.914 8.608 -0.694 RESID 150 (A): N 122.208 122.208 123.799 -1.591 RESID 150 (A): HA 3.905 3.905 4.115 -0.210 RESID 150 (A): H 7.695 7.695 7.484 0.211 RESID 151 (L): N 117.368 117.368 119.213 -1.845 RESID 151 (L): HA 3.943 3.943 4.065 -0.122 RESID 151 (L): H 7.743 7.743 7.821 -0.078 RESID 152 (I): N 117.389 117.389 117.080 0.309 RESID 152 (I): HA 3.634 3.634 3.958 -0.324 RESID 152 (I): H 7.861 7.861 7.585 0.276 RESID 153 (V): N 117.297 117.297 120.253 -2.956 RESID 153 (V): HA 3.666 3.666 4.140 -0.474 RESID 153 (V): H 8.052 8.052 7.764 0.288 N HA C CA CB H RESID 128 (Q): -2.399 -0.124 ----- ----- ----- -0.293 RESID 129 (I): -1.576 0.069 ----- ----- ----- -0.373 RESID 130 (N): -0.027 -0.126 ----- ----- ----- 0.285 RESID 131 (F): 0.035 -0.045 ----- ----- ----- -0.147 RESID 132 (L): 0.883 -0.289 ----- ----- ----- -0.132 RESID 133 (G): -1.342 ----- ----- ----- ----- 0.565 RESID 134 (S): -1.658 -0.168 ----- ----- ----- -0.395 RESID 135 (L): 0.600 -0.276 ----- ----- ----- -0.179 RESID 136 (L): -0.135 -0.022 ----- ----- ----- 0.503 RESID 137 (I): 1.786 -0.166 ----- ----- ----- 0.824 RESID 138 (A): -1.000 -0.109 ----- ----- ----- 0.186 RESID 139 (G): 2.482 ----- ----- ----- ----- 0.317 RESID 140 (C): 1.405 -0.097 ----- ----- ----- 0.403 RESID 141 (I): 3.754 -0.283 ----- ----- ----- 0.621 RESID 142 (T): -1.294 -0.211 ----- ----- ----- 0.379 RESID 143 (S): -1.878 0.025 ----- ----- ----- -0.070 RESID 144 (T): -5.152 0.099 ----- ----- ----- -0.953 RESID 145 (D): -6.875 -0.049 ----- ----- ----- -0.531 RESID 146 (P): ----- -0.724 ----- ----- ----- ----- RESID 147 (V): -0.182 -0.228 ----- ----- ----- -1.054 RESID 148 (L): -3.712 -0.193 ----- ----- ----- -0.480 RESID 149 (S): -3.566 -0.143 ----- ----- ----- -0.694 RESID 150 (A): -1.591 -0.210 ----- ----- ----- 0.211 RESID 151 (L): -1.845 -0.122 ----- ----- ----- -0.078 RESID 152 (I): 0.309 -0.324 ----- ----- ----- 0.276 RESID 153 (V): -2.956 -0.474 ----- ----- ----- 0.288 DATA CS_STAT_INFO N RMS: 2.534 ppm Count: 26 Average Difference: 1.094 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 28 Average Difference: 0.160 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 26 Average Difference: 0.002 +/- 0.493 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 120.637 -3.557 RESID 126 (F): HA 4.554 4.554 4.308 0.246 RESID 126 (F): H 7.819 7.819 8.531 -0.712 RESID 128 (Q): N 116.366 116.366 118.009 -1.643 RESID 128 (Q): HA 4.012 4.012 4.150 -0.138 RESID 128 (Q): H 8.235 8.235 8.350 -0.115 RESID 129 (I): N 119.030 119.030 121.649 -2.619 RESID 129 (I): HA 3.697 3.697 4.034 -0.337 RESID 129 (I): H 7.979 7.979 7.971 0.008 RESID 130 (N): N 117.862 117.862 126.714 -8.852 RESID 130 (N): HA 4.369 4.369 4.328 0.041 RESID 130 (N): H 7.947 7.947 8.852 -0.905 RESID 131 (F): N 121.264 121.264 119.113 2.151 RESID 131 (F): HA 4.192 4.192 4.249 -0.057 RESID 131 (F): H 8.191 8.191 8.046 0.145 RESID 132 (L): N 119.136 119.136 120.113 -0.977 RESID 132 (L): HA 3.817 3.817 4.063 -0.246 RESID 132 (L): H 8.133 8.133 8.215 -0.082 RESID 133 (G): N 104.775 104.775 105.605 -0.830 RESID 133 (G): H 8.552 8.552 7.832 0.720 RESID 134 (S): N 117.180 117.180 118.011 -0.831 RESID 134 (S): HA 4.000 4.000 4.184 -0.184 RESID 134 (S): H 7.894 7.894 7.599 0.295 RESID 135 (L): N 122.747 122.747 121.336 1.411 RESID 135 (L): HA 3.827 3.827 4.110 -0.283 RESID 135 (L): H 7.617 7.617 7.796 -0.179 RESID 136 (L): N 119.737 119.737 119.822 -0.085 RESID 136 (L): HA 3.984 3.984 4.046 -0.062 RESID 136 (L): H 7.906 7.906 7.331 0.575 RESID 137 (I): N 119.485 119.485 118.877 0.608 RESID 137 (I): HA 3.507 3.507 3.802 -0.295 RESID 137 (I): H 8.116 8.116 7.504 0.612 RESID 138 (A): N 121.294 121.294 121.909 -0.615 RESID 138 (A): HA 3.911 3.911 4.064 -0.153 RESID 138 (A): H 8.315 8.315 7.763 0.552 RESID 139 (G): N 108.074 108.074 106.067 2.007 RESID 139 (G): H 8.742 8.742 7.798 0.944 RESID 140 (C): N 122.305 122.305 120.593 1.712 RESID 140 (C): HA 4.055 4.055 4.222 -0.167 RESID 140 (C): H 8.335 8.335 7.803 0.532 RESID 141 (I): N 119.790 119.790 119.433 0.357 RESID 141 (I): HA 3.606 3.606 3.898 -0.292 RESID 141 (I): H 8.434 8.434 7.535 0.899 RESID 142 (T): N 113.881 113.881 112.301 1.580 RESID 142 (T): HA 3.826 3.826 4.055 -0.229 RESID 142 (T): H 8.135 8.135 7.731 0.404 RESID 143 (S): N 113.341 113.341 117.753 -4.412 RESID 143 (S): HA 4.186 4.186 4.063 0.123 RESID 143 (S): H 7.645 7.645 8.136 -0.491 RESID 144 (T): N 109.909 109.909 118.174 -8.265 RESID 144 (T): HA 4.195 4.195 4.375 -0.180 RESID 144 (T): H 7.345 7.345 7.991 -0.646 RESID 145 (D): N 117.909 117.909 121.321 -3.412 RESID 145 (D): HA 4.820 4.820 4.447 0.373 RESID 145 (D): H 7.881 7.881 8.512 -0.631 RESID 146 (P): HA 3.766 3.766 4.207 -0.441 RESID 147 (V): N 115.698 115.698 112.229 3.469 RESID 147 (V): HA 3.568 3.568 3.775 -0.207 RESID 147 (V): H 7.202 7.202 7.861 -0.659 RESID 148 (L): N 117.872 117.872 122.620 -4.748 RESID 148 (L): HA 3.957 3.957 4.178 -0.221 RESID 148 (L): H 7.253 7.253 8.160 -0.907 RESID 149 (S): N 112.219 112.219 114.585 -2.366 RESID 149 (S): HA 3.933 3.933 4.149 -0.216 RESID 149 (S): H 7.914 7.914 8.416 -0.502 RESID 150 (A): N 122.208 122.208 124.119 -1.911 RESID 150 (A): HA 3.905 3.905 4.138 -0.233 RESID 150 (A): H 7.695 7.695 7.534 0.161 RESID 151 (L): N 117.368 117.368 117.988 -0.620 RESID 151 (L): HA 3.943 3.943 4.035 -0.092 RESID 151 (L): H 7.743 7.743 7.577 0.166 RESID 152 (I): N 117.389 117.389 117.387 0.002 RESID 152 (I): HA 3.634 3.634 3.906 -0.272 RESID 152 (I): H 7.861 7.861 7.661 0.200 RESID 153 (V): N 117.297 117.297 116.406 0.891 RESID 153 (V): HA 3.666 3.666 3.771 -0.105 RESID 153 (V): H 8.052 8.052 7.430 0.622 N HA C CA CB H RESID 128 (Q): -1.643 -0.138 ----- ----- ----- -0.115 RESID 129 (I): -2.619 -0.337 ----- ----- ----- 0.008 RESID 130 (N): -8.852 0.041 ----- ----- ----- -0.905 RESID 131 (F): 2.151 -0.057 ----- ----- ----- 0.145 RESID 132 (L): -0.977 -0.246 ----- ----- ----- -0.082 RESID 133 (G): -0.830 ----- ----- ----- ----- 0.720 RESID 134 (S): -0.831 -0.184 ----- ----- ----- 0.295 RESID 135 (L): 1.411 -0.283 ----- ----- ----- -0.179 RESID 136 (L): -0.085 -0.062 ----- ----- ----- 0.575 RESID 137 (I): 0.608 -0.295 ----- ----- ----- 0.612 RESID 138 (A): -0.615 -0.153 ----- ----- ----- 0.552 RESID 139 (G): 2.007 ----- ----- ----- ----- 0.944 RESID 140 (C): 1.712 -0.167 ----- ----- ----- 0.532 RESID 141 (I): 0.357 -0.292 ----- ----- ----- 0.899 RESID 142 (T): 1.580 -0.229 ----- ----- ----- 0.404 RESID 143 (S): -4.412 0.123 ----- ----- ----- -0.491 RESID 144 (T): -8.265 -0.180 ----- ----- ----- -0.646 RESID 145 (D): -3.412 0.373 ----- ----- ----- -0.631 RESID 146 (P): ----- -0.441 ----- ----- ----- ----- RESID 147 (V): 3.469 -0.207 ----- ----- ----- -0.659 RESID 148 (L): -4.748 -0.221 ----- ----- ----- -0.907 RESID 149 (S): -2.366 -0.216 ----- ----- ----- -0.502 RESID 150 (A): -1.911 -0.233 ----- ----- ----- 0.161 RESID 151 (L): -0.620 -0.092 ----- ----- ----- 0.166 RESID 152 (I): 0.002 -0.272 ----- ----- ----- 0.200 RESID 153 (V): 0.891 -0.105 ----- ----- ----- 0.622 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 26 Average Difference: 1.214 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 28 Average Difference: 0.119 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 26 Average Difference: -0.039 +/- 0.571 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 118.336 -1.256 RESID 126 (F): HA 4.554 4.554 4.982 -0.428 RESID 126 (F): H 7.819 7.819 7.179 0.640 RESID 128 (Q): N 116.366 116.366 120.093 -3.727 RESID 128 (Q): HA 4.012 4.012 4.350 -0.338 RESID 128 (Q): H 8.235 8.235 8.612 -0.377 RESID 129 (I): N 119.030 119.030 119.782 -0.752 RESID 129 (I): HA 3.697 3.697 4.194 -0.497 RESID 129 (I): H 7.979 7.979 7.952 0.027 RESID 130 (N): N 117.862 117.862 126.815 -8.953 RESID 130 (N): HA 4.369 4.369 4.452 -0.083 RESID 130 (N): H 7.947 7.947 8.786 -0.839 RESID 131 (F): N 121.264 121.264 120.334 0.930 RESID 131 (F): HA 4.192 4.192 4.282 -0.090 RESID 131 (F): H 8.191 8.191 7.939 0.252 RESID 132 (L): N 119.136 119.136 119.816 -0.680 RESID 132 (L): HA 3.817 3.817 4.221 -0.404 RESID 132 (L): H 8.133 8.133 8.379 -0.246 RESID 133 (G): N 104.775 104.775 106.166 -1.391 RESID 133 (G): H 8.552 8.552 8.028 0.524 RESID 134 (S): N 117.180 117.180 117.572 -0.392 RESID 134 (S): HA 4.000 4.000 4.208 -0.208 RESID 134 (S): H 7.894 7.894 7.619 0.275 RESID 135 (L): N 122.747 122.747 121.356 1.391 RESID 135 (L): HA 3.827 3.827 4.233 -0.406 RESID 135 (L): H 7.617 7.617 7.621 -0.004 RESID 136 (L): N 119.737 119.737 120.600 -0.863 RESID 136 (L): HA 3.984 3.984 4.112 -0.128 RESID 136 (L): H 7.906 7.906 8.475 -0.569 RESID 137 (I): N 119.485 119.485 120.255 -0.770 RESID 137 (I): HA 3.507 3.507 3.858 -0.351 RESID 137 (I): H 8.116 8.116 7.604 0.512 RESID 138 (A): N 121.294 121.294 122.154 -0.860 RESID 138 (A): HA 3.911 3.911 4.109 -0.198 RESID 138 (A): H 8.315 8.315 7.844 0.471 RESID 139 (G): N 108.074 108.074 105.610 2.464 RESID 139 (G): H 8.742 8.742 7.687 1.055 RESID 140 (C): N 122.305 122.305 119.976 2.329 RESID 140 (C): HA 4.055 4.055 4.199 -0.144 RESID 140 (C): H 8.335 8.335 8.205 0.130 RESID 141 (I): N 119.790 119.790 120.896 -1.106 RESID 141 (I): HA 3.606 3.606 3.796 -0.190 RESID 141 (I): H 8.434 8.434 7.800 0.634 RESID 142 (T): N 113.881 113.881 110.781 3.100 RESID 142 (T): HA 3.826 3.826 4.077 -0.251 RESID 142 (T): H 8.135 8.135 7.544 0.591 RESID 143 (S): N 113.341 113.341 115.608 -2.267 RESID 143 (S): HA 4.186 4.186 4.222 -0.036 RESID 143 (S): H 7.645 7.645 7.861 -0.216 RESID 144 (T): N 109.909 109.909 119.433 -9.524 RESID 144 (T): HA 4.195 4.195 4.583 -0.388 RESID 144 (T): H 7.345 7.345 8.075 -0.730 RESID 145 (D): N 117.909 117.909 118.584 -0.675 RESID 145 (D): HA 4.820 4.820 4.386 0.434 RESID 145 (D): H 7.881 7.881 8.428 -0.547 RESID 146 (P): HA 3.766 3.766 4.302 -0.536 RESID 147 (V): N 115.698 115.698 118.492 -2.794 RESID 147 (V): HA 3.568 3.568 4.004 -0.436 RESID 147 (V): H 7.202 7.202 8.355 -1.153 RESID 148 (L): N 117.872 117.872 121.077 -3.205 RESID 148 (L): HA 3.957 3.957 4.198 -0.241 RESID 148 (L): H 7.253 7.253 7.984 -0.731 RESID 149 (S): N 112.219 112.219 115.304 -3.085 RESID 149 (S): HA 3.933 3.933 4.256 -0.323 RESID 149 (S): H 7.914 7.914 8.370 -0.456 RESID 150 (A): N 122.208 122.208 122.112 0.096 RESID 150 (A): HA 3.905 3.905 4.163 -0.258 RESID 150 (A): H 7.695 7.695 8.055 -0.360 RESID 151 (L): N 117.368 117.368 118.406 -1.038 RESID 151 (L): HA 3.943 3.943 4.107 -0.164 RESID 151 (L): H 7.743 7.743 7.844 -0.101 RESID 152 (I): N 117.389 117.389 116.382 1.007 RESID 152 (I): HA 3.634 3.634 3.933 -0.299 RESID 152 (I): H 7.861 7.861 7.421 0.440 RESID 153 (V): N 117.297 117.297 116.261 1.036 RESID 153 (V): HA 3.666 3.666 3.638 0.028 RESID 153 (V): H 8.052 8.052 7.175 0.877 N HA C CA CB H RESID 128 (Q): -3.727 -0.338 ----- ----- ----- -0.377 RESID 129 (I): -0.752 -0.497 ----- ----- ----- 0.027 RESID 130 (N): -8.953 -0.083 ----- ----- ----- -0.839 RESID 131 (F): 0.930 -0.090 ----- ----- ----- 0.252 RESID 132 (L): -0.680 -0.404 ----- ----- ----- -0.246 RESID 133 (G): -1.391 ----- ----- ----- ----- 0.524 RESID 134 (S): -0.392 -0.208 ----- ----- ----- 0.275 RESID 135 (L): 1.391 -0.406 ----- ----- ----- -0.004 RESID 136 (L): -0.863 -0.128 ----- ----- ----- -0.569 RESID 137 (I): -0.770 -0.351 ----- ----- ----- 0.512 RESID 138 (A): -0.860 -0.198 ----- ----- ----- 0.471 RESID 139 (G): 2.464 ----- ----- ----- ----- 1.055 RESID 140 (C): 2.329 -0.144 ----- ----- ----- 0.130 RESID 141 (I): -1.106 -0.190 ----- ----- ----- 0.634 RESID 142 (T): 3.100 -0.251 ----- ----- ----- 0.591 RESID 143 (S): -2.267 -0.036 ----- ----- ----- -0.216 RESID 144 (T): -9.524 -0.388 ----- ----- ----- -0.730 RESID 145 (D): -0.675 0.434 ----- ----- ----- -0.547 RESID 146 (P): ----- -0.536 ----- ----- ----- ----- RESID 147 (V): -2.794 -0.436 ----- ----- ----- -1.153 RESID 148 (L): -3.205 -0.241 ----- ----- ----- -0.731 RESID 149 (S): -3.085 -0.323 ----- ----- ----- -0.456 RESID 150 (A): 0.096 -0.258 ----- ----- ----- -0.360 RESID 151 (L): -1.038 -0.164 ----- ----- ----- -0.101 RESID 152 (I): 1.007 -0.299 ----- ----- ----- 0.440 RESID 153 (V): 1.036 0.028 ----- ----- ----- 0.877 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 26 Average Difference: 1.192 +/- 2.940 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 28 Average Difference: 0.214 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 26 Average Difference: -0.004 +/- 0.582 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 122.193 -5.113 RESID 126 (F): HA 4.554 4.554 4.935 -0.381 RESID 126 (F): H 7.819 7.819 8.324 -0.505 RESID 128 (Q): N 116.366 116.366 119.208 -2.842 RESID 128 (Q): HA 4.012 4.012 4.102 -0.090 RESID 128 (Q): H 8.235 8.235 8.285 -0.050 RESID 129 (I): N 119.030 119.030 121.914 -2.884 RESID 129 (I): HA 3.697 3.697 3.941 -0.244 RESID 129 (I): H 7.979 7.979 8.070 -0.091 RESID 130 (N): N 117.862 117.862 127.149 -9.287 RESID 130 (N): HA 4.369 4.369 4.421 -0.052 RESID 130 (N): H 7.947 7.947 8.935 -0.988 RESID 131 (F): N 121.264 121.264 117.650 3.614 RESID 131 (F): HA 4.192 4.192 4.293 -0.101 RESID 131 (F): H 8.191 8.191 8.580 -0.389 RESID 132 (L): N 119.136 119.136 121.244 -2.108 RESID 132 (L): HA 3.817 3.817 4.055 -0.238 RESID 132 (L): H 8.133 8.133 7.660 0.473 RESID 133 (G): N 104.775 104.775 105.780 -1.005 RESID 133 (G): H 8.552 8.552 8.090 0.462 RESID 134 (S): N 117.180 117.180 117.841 -0.661 RESID 134 (S): HA 4.000 4.000 4.286 -0.286 RESID 134 (S): H 7.894 7.894 7.624 0.270 RESID 135 (L): N 122.747 122.747 123.136 -0.389 RESID 135 (L): HA 3.827 3.827 4.132 -0.305 RESID 135 (L): H 7.617 7.617 7.826 -0.209 RESID 136 (L): N 119.737 119.737 119.620 0.117 RESID 136 (L): HA 3.984 3.984 4.011 -0.027 RESID 136 (L): H 7.906 7.906 8.076 -0.170 RESID 137 (I): N 119.485 119.485 118.543 0.942 RESID 137 (I): HA 3.507 3.507 3.653 -0.146 RESID 137 (I): H 8.116 8.116 7.435 0.681 RESID 138 (A): N 121.294 121.294 121.410 -0.116 RESID 138 (A): HA 3.911 3.911 4.052 -0.141 RESID 138 (A): H 8.315 8.315 8.049 0.266 RESID 139 (G): N 108.074 108.074 106.408 1.666 RESID 139 (G): H 8.742 8.742 7.833 0.909 RESID 140 (C): N 122.305 122.305 118.360 3.945 RESID 140 (C): HA 4.055 4.055 4.205 -0.150 RESID 140 (C): H 8.335 8.335 8.178 0.157 RESID 141 (I): N 119.790 119.790 120.584 -0.794 RESID 141 (I): HA 3.606 3.606 3.779 -0.173 RESID 141 (I): H 8.434 8.434 7.481 0.953 RESID 142 (T): N 113.881 113.881 112.780 1.101 RESID 142 (T): HA 3.826 3.826 4.133 -0.307 RESID 142 (T): H 8.135 8.135 7.495 0.640 RESID 143 (S): N 113.341 113.341 115.820 -2.479 RESID 143 (S): HA 4.186 4.186 4.215 -0.029 RESID 143 (S): H 7.645 7.645 7.617 0.028 RESID 144 (T): N 109.909 109.909 114.029 -4.120 RESID 144 (T): HA 4.195 4.195 4.409 -0.214 RESID 144 (T): H 7.345 7.345 8.090 -0.745 RESID 145 (D): N 117.909 117.909 122.875 -4.966 RESID 145 (D): HA 4.820 4.820 4.944 -0.124 RESID 145 (D): H 7.881 7.881 8.260 -0.379 RESID 146 (P): HA 3.766 3.766 4.311 -0.545 RESID 147 (V): N 115.698 115.698 118.153 -2.455 RESID 147 (V): HA 3.568 3.568 4.348 -0.780 RESID 147 (V): H 7.202 7.202 7.867 -0.665 RESID 148 (L): N 117.872 117.872 127.775 -9.903 RESID 148 (L): HA 3.957 3.957 4.350 -0.393 RESID 148 (L): H 7.253 7.253 8.785 -1.532 RESID 149 (S): N 112.219 112.219 116.009 -3.790 RESID 149 (S): HA 3.933 3.933 4.155 -0.222 RESID 149 (S): H 7.914 7.914 8.523 -0.609 RESID 150 (A): N 122.208 122.208 123.396 -1.188 RESID 150 (A): HA 3.905 3.905 4.176 -0.271 RESID 150 (A): H 7.695 7.695 7.417 0.278 RESID 151 (L): N 117.368 117.368 119.626 -2.258 RESID 151 (L): HA 3.943 3.943 4.094 -0.151 RESID 151 (L): H 7.743 7.743 7.881 -0.138 RESID 152 (I): N 117.389 117.389 116.933 0.456 RESID 152 (I): HA 3.634 3.634 3.852 -0.218 RESID 152 (I): H 7.861 7.861 7.988 -0.127 RESID 153 (V): N 117.297 117.297 115.987 1.310 RESID 153 (V): HA 3.666 3.666 3.669 -0.003 RESID 153 (V): H 8.052 8.052 7.842 0.210 N HA C CA CB H RESID 128 (Q): -2.842 -0.090 ----- ----- ----- -0.050 RESID 129 (I): -2.884 -0.244 ----- ----- ----- -0.091 RESID 130 (N): -9.287 -0.052 ----- ----- ----- -0.988 RESID 131 (F): 3.614 -0.101 ----- ----- ----- -0.389 RESID 132 (L): -2.108 -0.238 ----- ----- ----- 0.473 RESID 133 (G): -1.005 ----- ----- ----- ----- 0.462 RESID 134 (S): -0.661 -0.286 ----- ----- ----- 0.270 RESID 135 (L): -0.389 -0.305 ----- ----- ----- -0.209 RESID 136 (L): 0.117 -0.027 ----- ----- ----- -0.170 RESID 137 (I): 0.942 -0.146 ----- ----- ----- 0.681 RESID 138 (A): -0.116 -0.141 ----- ----- ----- 0.266 RESID 139 (G): 1.666 ----- ----- ----- ----- 0.909 RESID 140 (C): 3.945 -0.150 ----- ----- ----- 0.157 RESID 141 (I): -0.794 -0.173 ----- ----- ----- 0.953 RESID 142 (T): 1.101 -0.307 ----- ----- ----- 0.640 RESID 143 (S): -2.479 -0.029 ----- ----- ----- 0.028 RESID 144 (T): -4.120 -0.214 ----- ----- ----- -0.745 RESID 145 (D): -4.966 -0.124 ----- ----- ----- -0.379 RESID 146 (P): ----- -0.545 ----- ----- ----- ----- RESID 147 (V): -2.455 -0.780 ----- ----- ----- -0.665 RESID 148 (L): -9.903 -0.393 ----- ----- ----- -1.532 RESID 149 (S): -3.790 -0.222 ----- ----- ----- -0.609 RESID 150 (A): -1.188 -0.271 ----- ----- ----- 0.278 RESID 151 (L): -2.258 -0.151 ----- ----- ----- -0.138 RESID 152 (I): 0.456 -0.218 ----- ----- ----- -0.127 RESID 153 (V): 1.310 -0.003 ----- ----- ----- 0.210 DATA CS_STAT_INFO N RMS: 3.636 ppm Count: 26 Average Difference: 1.662 +/- 3.298 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 28 Average Difference: 0.187 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 26 Average Difference: 0.049 +/- 0.588 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.675 -2.595 RESID 126 (F): HA 4.554 4.554 4.973 -0.419 RESID 126 (F): H 7.819 7.819 7.342 0.477 RESID 128 (Q): N 116.366 116.366 118.969 -2.603 RESID 128 (Q): HA 4.012 4.012 4.279 -0.267 RESID 128 (Q): H 8.235 8.235 8.617 -0.382 RESID 129 (I): N 119.030 119.030 118.970 0.060 RESID 129 (I): HA 3.697 3.697 3.876 -0.179 RESID 129 (I): H 7.979 7.979 8.218 -0.239 RESID 130 (N): N 117.862 117.862 119.723 -1.861 RESID 130 (N): HA 4.369 4.369 4.481 -0.112 RESID 130 (N): H 7.947 7.947 7.588 0.359 RESID 131 (F): N 121.264 121.264 120.307 0.957 RESID 131 (F): HA 4.192 4.192 4.205 -0.013 RESID 131 (F): H 8.191 8.191 7.915 0.276 RESID 132 (L): N 119.136 119.136 118.397 0.739 RESID 132 (L): HA 3.817 3.817 4.157 -0.340 RESID 132 (L): H 8.133 8.133 8.584 -0.451 RESID 133 (G): N 104.775 104.775 105.865 -1.090 RESID 133 (G): H 8.552 8.552 7.684 0.868 RESID 134 (S): N 117.180 117.180 117.060 0.120 RESID 134 (S): HA 4.000 4.000 4.167 -0.167 RESID 134 (S): H 7.894 7.894 7.615 0.279 RESID 135 (L): N 122.747 122.747 122.206 0.541 RESID 135 (L): HA 3.827 3.827 4.065 -0.238 RESID 135 (L): H 7.617 7.617 7.633 -0.016 RESID 136 (L): N 119.737 119.737 120.354 -0.617 RESID 136 (L): HA 3.984 3.984 4.036 -0.052 RESID 136 (L): H 7.906 7.906 7.441 0.465 RESID 137 (I): N 119.485 119.485 116.153 3.332 RESID 137 (I): HA 3.507 3.507 3.827 -0.320 RESID 137 (I): H 8.116 8.116 7.493 0.623 RESID 138 (A): N 121.294 121.294 122.834 -1.540 RESID 138 (A): HA 3.911 3.911 4.027 -0.116 RESID 138 (A): H 8.315 8.315 7.523 0.792 RESID 139 (G): N 108.074 108.074 105.392 2.682 RESID 139 (G): H 8.742 8.742 7.755 0.987 RESID 140 (C): N 122.305 122.305 119.606 2.699 RESID 140 (C): HA 4.055 4.055 4.203 -0.148 RESID 140 (C): H 8.335 8.335 7.307 1.028 RESID 141 (I): N 119.790 119.790 118.847 0.943 RESID 141 (I): HA 3.606 3.606 3.825 -0.219 RESID 141 (I): H 8.434 8.434 8.052 0.382 RESID 142 (T): N 113.881 113.881 112.027 1.854 RESID 142 (T): HA 3.826 3.826 4.143 -0.317 RESID 142 (T): H 8.135 8.135 7.658 0.477 RESID 143 (S): N 113.341 113.341 115.791 -2.450 RESID 143 (S): HA 4.186 4.186 4.648 -0.462 RESID 143 (S): H 7.645 7.645 7.358 0.287 RESID 144 (T): N 109.909 109.909 114.493 -4.584 RESID 144 (T): HA 4.195 4.195 4.137 0.058 RESID 144 (T): H 7.345 7.345 8.274 -0.929 RESID 145 (D): N 117.909 117.909 120.386 -2.477 RESID 145 (D): HA 4.820 4.820 4.843 -0.023 RESID 145 (D): H 7.881 7.881 8.384 -0.503 RESID 146 (P): HA 3.766 3.766 4.519 -0.753 RESID 147 (V): N 115.698 115.698 122.515 -6.817 RESID 147 (V): HA 3.568 3.568 4.201 -0.633 RESID 147 (V): H 7.202 7.202 8.397 -1.195 RESID 148 (L): N 117.872 117.872 130.369 -12.497 RESID 148 (L): HA 3.957 3.957 4.116 -0.159 RESID 148 (L): H 7.253 7.253 8.494 -1.241 RESID 149 (S): N 112.219 112.219 115.011 -2.792 RESID 149 (S): HA 3.933 3.933 4.119 -0.186 RESID 149 (S): H 7.914 7.914 8.338 -0.424 RESID 150 (A): N 122.208 122.208 124.323 -2.115 RESID 150 (A): HA 3.905 3.905 4.168 -0.263 RESID 150 (A): H 7.695 7.695 7.423 0.272 RESID 151 (L): N 117.368 117.368 118.465 -1.097 RESID 151 (L): HA 3.943 3.943 4.093 -0.150 RESID 151 (L): H 7.743 7.743 7.944 -0.201 RESID 152 (I): N 117.389 117.389 119.337 -1.948 RESID 152 (I): HA 3.634 3.634 3.929 -0.295 RESID 152 (I): H 7.861 7.861 7.150 0.711 RESID 153 (V): N 117.297 117.297 119.872 -2.575 RESID 153 (V): HA 3.666 3.666 3.637 0.029 RESID 153 (V): H 8.052 8.052 7.774 0.278 N HA C CA CB H RESID 128 (Q): -2.603 -0.267 ----- ----- ----- -0.382 RESID 129 (I): 0.060 -0.179 ----- ----- ----- -0.239 RESID 130 (N): -1.861 -0.112 ----- ----- ----- 0.359 RESID 131 (F): 0.957 -0.013 ----- ----- ----- 0.276 RESID 132 (L): 0.739 -0.340 ----- ----- ----- -0.451 RESID 133 (G): -1.090 ----- ----- ----- ----- 0.868 RESID 134 (S): 0.120 -0.167 ----- ----- ----- 0.279 RESID 135 (L): 0.541 -0.238 ----- ----- ----- -0.016 RESID 136 (L): -0.617 -0.052 ----- ----- ----- 0.465 RESID 137 (I): 3.332 -0.320 ----- ----- ----- 0.623 RESID 138 (A): -1.540 -0.116 ----- ----- ----- 0.792 RESID 139 (G): 2.682 ----- ----- ----- ----- 0.987 RESID 140 (C): 2.699 -0.148 ----- ----- ----- 1.028 RESID 141 (I): 0.943 -0.219 ----- ----- ----- 0.382 RESID 142 (T): 1.854 -0.317 ----- ----- ----- 0.477 RESID 143 (S): -2.450 -0.462 ----- ----- ----- 0.287 RESID 144 (T): -4.584 0.058 ----- ----- ----- -0.929 RESID 145 (D): -2.477 -0.023 ----- ----- ----- -0.503 RESID 146 (P): ----- -0.753 ----- ----- ----- ----- RESID 147 (V): -6.817 -0.633 ----- ----- ----- -1.195 RESID 148 (L): -12.497 -0.159 ----- ----- ----- -1.241 RESID 149 (S): -2.792 -0.186 ----- ----- ----- -0.424 RESID 150 (A): -2.115 -0.263 ----- ----- ----- 0.272 RESID 151 (L): -1.097 -0.150 ----- ----- ----- -0.201 RESID 152 (I): -1.948 -0.295 ----- ----- ----- 0.711 RESID 153 (V): -2.575 0.029 ----- ----- ----- 0.278 DATA CS_STAT_INFO N RMS: 3.466 ppm Count: 26 Average Difference: 1.374 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 28 Average Difference: 0.198 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 26 Average Difference: -0.115 +/- 0.633 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 120.588 -3.508 RESID 126 (F): HA 4.554 4.554 4.322 0.232 RESID 126 (F): H 7.819 7.819 8.386 -0.567 RESID 128 (Q): N 116.366 116.366 118.615 -2.249 RESID 128 (Q): HA 4.012 4.012 4.122 -0.110 RESID 128 (Q): H 8.235 8.235 8.389 -0.154 RESID 129 (I): N 119.030 119.030 120.860 -1.830 RESID 129 (I): HA 3.697 3.697 4.123 -0.426 RESID 129 (I): H 7.979 7.979 7.984 -0.005 RESID 130 (N): N 117.862 117.862 125.130 -7.268 RESID 130 (N): HA 4.369 4.369 4.321 0.048 RESID 130 (N): H 7.947 7.947 8.967 -1.020 RESID 131 (F): N 121.264 121.264 119.615 1.649 RESID 131 (F): HA 4.192 4.192 4.256 -0.064 RESID 131 (F): H 8.191 8.191 8.110 0.081 RESID 132 (L): N 119.136 119.136 119.201 -0.065 RESID 132 (L): HA 3.817 3.817 4.078 -0.261 RESID 132 (L): H 8.133 8.133 8.312 -0.179 RESID 133 (G): N 104.775 104.775 106.442 -1.667 RESID 133 (G): H 8.552 8.552 8.162 0.390 RESID 134 (S): N 117.180 117.180 117.206 -0.026 RESID 134 (S): HA 4.000 4.000 4.247 -0.247 RESID 134 (S): H 7.894 7.894 7.500 0.394 RESID 135 (L): N 122.747 122.747 123.782 -1.035 RESID 135 (L): HA 3.827 3.827 4.192 -0.365 RESID 135 (L): H 7.617 7.617 7.518 0.099 RESID 136 (L): N 119.737 119.737 120.180 -0.443 RESID 136 (L): HA 3.984 3.984 4.030 -0.046 RESID 136 (L): H 7.906 7.906 8.574 -0.668 RESID 137 (I): N 119.485 119.485 120.686 -1.201 RESID 137 (I): HA 3.507 3.507 3.794 -0.287 RESID 137 (I): H 8.116 8.116 7.676 0.440 RESID 138 (A): N 121.294 121.294 121.966 -0.672 RESID 138 (A): HA 3.911 3.911 4.033 -0.122 RESID 138 (A): H 8.315 8.315 7.689 0.626 RESID 139 (G): N 108.074 108.074 104.267 3.807 RESID 139 (G): H 8.742 8.742 7.742 1.000 RESID 140 (C): N 122.305 122.305 118.774 3.531 RESID 140 (C): HA 4.055 4.055 4.166 -0.111 RESID 140 (C): H 8.335 8.335 8.169 0.166 RESID 141 (I): N 119.790 119.790 120.052 -0.262 RESID 141 (I): HA 3.606 3.606 3.854 -0.248 RESID 141 (I): H 8.434 8.434 7.726 0.708 RESID 142 (T): N 113.881 113.881 111.167 2.714 RESID 142 (T): HA 3.826 3.826 4.054 -0.228 RESID 142 (T): H 8.135 8.135 7.729 0.406 RESID 143 (S): N 113.341 113.341 115.390 -2.049 RESID 143 (S): HA 4.186 4.186 4.061 0.125 RESID 143 (S): H 7.645 7.645 8.033 -0.388 RESID 144 (T): N 109.909 109.909 115.625 -5.716 RESID 144 (T): HA 4.195 4.195 4.441 -0.246 RESID 144 (T): H 7.345 7.345 7.909 -0.564 RESID 145 (D): N 117.909 117.909 122.115 -4.206 RESID 145 (D): HA 4.820 4.820 4.789 0.031 RESID 145 (D): H 7.881 7.881 8.399 -0.518 RESID 146 (P): HA 3.766 3.766 4.383 -0.617 RESID 147 (V): N 115.698 115.698 116.357 -0.659 RESID 147 (V): HA 3.568 3.568 3.801 -0.233 RESID 147 (V): H 7.202 7.202 7.894 -0.692 RESID 148 (L): N 117.872 117.872 121.858 -3.986 RESID 148 (L): HA 3.957 3.957 4.164 -0.207 RESID 148 (L): H 7.253 7.253 8.462 -1.209 RESID 149 (S): N 112.219 112.219 115.898 -3.679 RESID 149 (S): HA 3.933 3.933 4.132 -0.199 RESID 149 (S): H 7.914 7.914 8.518 -0.604 RESID 150 (A): N 122.208 122.208 122.552 -0.344 RESID 150 (A): HA 3.905 3.905 4.197 -0.292 RESID 150 (A): H 7.695 7.695 7.565 0.130 RESID 151 (L): N 117.368 117.368 118.813 -1.445 RESID 151 (L): HA 3.943 3.943 4.115 -0.172 RESID 151 (L): H 7.743 7.743 7.766 -0.023 RESID 152 (I): N 117.389 117.389 118.520 -1.131 RESID 152 (I): HA 3.634 3.634 3.830 -0.196 RESID 152 (I): H 7.861 7.861 7.521 0.340 RESID 153 (V): N 117.297 117.297 118.300 -1.003 RESID 153 (V): HA 3.666 3.666 4.153 -0.487 RESID 153 (V): H 8.052 8.052 7.728 0.324 N HA C CA CB H RESID 128 (Q): -2.249 -0.110 ----- ----- ----- -0.154 RESID 129 (I): -1.830 -0.426 ----- ----- ----- -0.005 RESID 130 (N): -7.268 0.048 ----- ----- ----- -1.020 RESID 131 (F): 1.649 -0.064 ----- ----- ----- 0.081 RESID 132 (L): -0.065 -0.261 ----- ----- ----- -0.179 RESID 133 (G): -1.667 ----- ----- ----- ----- 0.390 RESID 134 (S): -0.026 -0.247 ----- ----- ----- 0.394 RESID 135 (L): -1.035 -0.365 ----- ----- ----- 0.099 RESID 136 (L): -0.443 -0.046 ----- ----- ----- -0.668 RESID 137 (I): -1.201 -0.287 ----- ----- ----- 0.440 RESID 138 (A): -0.672 -0.122 ----- ----- ----- 0.626 RESID 139 (G): 3.807 ----- ----- ----- ----- 1.000 RESID 140 (C): 3.531 -0.111 ----- ----- ----- 0.166 RESID 141 (I): -0.262 -0.248 ----- ----- ----- 0.708 RESID 142 (T): 2.714 -0.228 ----- ----- ----- 0.406 RESID 143 (S): -2.049 0.125 ----- ----- ----- -0.388 RESID 144 (T): -5.716 -0.246 ----- ----- ----- -0.564 RESID 145 (D): -4.206 0.031 ----- ----- ----- -0.518 RESID 146 (P): ----- -0.617 ----- ----- ----- ----- RESID 147 (V): -0.659 -0.233 ----- ----- ----- -0.692 RESID 148 (L): -3.986 -0.207 ----- ----- ----- -1.209 RESID 149 (S): -3.679 -0.199 ----- ----- ----- -0.604 RESID 150 (A): -0.344 -0.292 ----- ----- ----- 0.130 RESID 151 (L): -1.445 -0.172 ----- ----- ----- -0.023 RESID 152 (I): -1.131 -0.196 ----- ----- ----- 0.340 RESID 153 (V): -1.003 -0.487 ----- ----- ----- 0.324 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 26 Average Difference: 1.259 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 28 Average Difference: 0.171 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 26 Average Difference: 0.057 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 121.978 -4.898 RESID 126 (F): HA 4.554 4.554 4.359 0.195 RESID 126 (F): H 7.819 7.819 8.018 -0.199 RESID 128 (Q): N 116.366 116.366 121.476 -5.110 RESID 128 (Q): HA 4.012 4.012 4.056 -0.044 RESID 128 (Q): H 8.235 8.235 8.444 -0.209 RESID 129 (I): N 119.030 119.030 120.389 -1.359 RESID 129 (I): HA 3.697 3.697 3.807 -0.110 RESID 129 (I): H 7.979 7.979 7.572 0.406 RESID 130 (N): N 117.862 117.862 120.246 -2.384 RESID 130 (N): HA 4.369 4.369 4.475 -0.106 RESID 130 (N): H 7.947 7.947 8.843 -0.896 RESID 131 (F): N 121.264 121.264 119.616 1.648 RESID 131 (F): HA 4.192 4.192 4.307 -0.115 RESID 131 (F): H 8.191 8.191 8.391 -0.200 RESID 132 (L): N 119.136 119.136 121.945 -2.809 RESID 132 (L): HA 3.817 3.817 4.041 -0.224 RESID 132 (L): H 8.133 8.133 7.788 0.345 RESID 133 (G): N 104.775 104.775 105.807 -1.032 RESID 133 (G): H 8.552 8.552 8.196 0.356 RESID 134 (S): N 117.180 117.180 117.360 -0.180 RESID 134 (S): HA 4.000 4.000 4.210 -0.210 RESID 134 (S): H 7.894 7.894 7.623 0.271 RESID 135 (L): N 122.747 122.747 123.065 -0.318 RESID 135 (L): HA 3.827 3.827 4.165 -0.338 RESID 135 (L): H 7.617 7.617 8.366 -0.749 RESID 136 (L): N 119.737 119.737 120.636 -0.899 RESID 136 (L): HA 3.984 3.984 3.956 0.028 RESID 136 (L): H 7.906 7.906 7.399 0.507 RESID 137 (I): N 119.485 119.485 118.447 1.038 RESID 137 (I): HA 3.507 3.507 3.676 -0.169 RESID 137 (I): H 8.116 8.116 7.437 0.679 RESID 138 (A): N 121.294 121.294 121.871 -0.577 RESID 138 (A): HA 3.911 3.911 4.014 -0.103 RESID 138 (A): H 8.315 8.315 8.265 0.050 RESID 139 (G): N 108.074 108.074 106.586 1.488 RESID 139 (G): H 8.742 8.742 7.877 0.865 RESID 140 (C): N 122.305 122.305 119.533 2.772 RESID 140 (C): HA 4.055 4.055 4.030 0.025 RESID 140 (C): H 8.335 8.335 7.831 0.504 RESID 141 (I): N 119.790 119.790 118.671 1.119 RESID 141 (I): HA 3.606 3.606 3.862 -0.256 RESID 141 (I): H 8.434 8.434 7.731 0.703 RESID 142 (T): N 113.881 113.881 112.811 1.070 RESID 142 (T): HA 3.826 3.826 4.196 -0.370 RESID 142 (T): H 8.135 8.135 8.090 0.045 RESID 143 (S): N 113.341 113.341 111.343 1.998 RESID 143 (S): HA 4.186 4.186 4.108 0.078 RESID 143 (S): H 7.645 7.645 7.946 -0.301 RESID 144 (T): N 109.909 109.909 117.492 -7.583 RESID 144 (T): HA 4.195 4.195 4.275 -0.080 RESID 144 (T): H 7.345 7.345 8.066 -0.721 RESID 145 (D): N 117.909 117.909 119.862 -1.953 RESID 145 (D): HA 4.820 4.820 4.778 0.042 RESID 145 (D): H 7.881 7.881 8.085 -0.204 RESID 146 (P): HA 3.766 3.766 4.316 -0.550 RESID 147 (V): N 115.698 115.698 117.348 -1.650 RESID 147 (V): HA 3.568 3.568 3.828 -0.260 RESID 147 (V): H 7.202 7.202 8.063 -0.861 RESID 148 (L): N 117.872 117.872 122.601 -4.729 RESID 148 (L): HA 3.957 3.957 4.177 -0.220 RESID 148 (L): H 7.253 7.253 8.580 -1.327 RESID 149 (S): N 112.219 112.219 115.465 -3.246 RESID 149 (S): HA 3.933 3.933 4.086 -0.153 RESID 149 (S): H 7.914 7.914 8.406 -0.492 RESID 150 (A): N 122.208 122.208 123.078 -0.870 RESID 150 (A): HA 3.905 3.905 4.182 -0.277 RESID 150 (A): H 7.695 7.695 7.660 0.035 RESID 151 (L): N 117.368 117.368 119.842 -2.474 RESID 151 (L): HA 3.943 3.943 4.039 -0.096 RESID 151 (L): H 7.743 7.743 7.672 0.071 RESID 152 (I): N 117.389 117.389 117.299 0.090 RESID 152 (I): HA 3.634 3.634 3.890 -0.256 RESID 152 (I): H 7.861 7.861 7.478 0.383 RESID 153 (V): N 117.297 117.297 116.836 0.461 RESID 153 (V): HA 3.666 3.666 3.800 -0.134 RESID 153 (V): H 8.052 8.052 7.750 0.302 N HA C CA CB H RESID 128 (Q): -5.110 -0.044 ----- ----- ----- -0.209 RESID 129 (I): -1.359 -0.110 ----- ----- ----- 0.406 RESID 130 (N): -2.384 -0.106 ----- ----- ----- -0.896 RESID 131 (F): 1.648 -0.115 ----- ----- ----- -0.200 RESID 132 (L): -2.809 -0.224 ----- ----- ----- 0.345 RESID 133 (G): -1.032 ----- ----- ----- ----- 0.356 RESID 134 (S): -0.180 -0.210 ----- ----- ----- 0.271 RESID 135 (L): -0.318 -0.338 ----- ----- ----- -0.749 RESID 136 (L): -0.899 0.028 ----- ----- ----- 0.507 RESID 137 (I): 1.038 -0.169 ----- ----- ----- 0.679 RESID 138 (A): -0.577 -0.103 ----- ----- ----- 0.050 RESID 139 (G): 1.488 ----- ----- ----- ----- 0.865 RESID 140 (C): 2.772 0.025 ----- ----- ----- 0.504 RESID 141 (I): 1.119 -0.256 ----- ----- ----- 0.703 RESID 142 (T): 1.070 -0.370 ----- ----- ----- 0.045 RESID 143 (S): 1.998 0.078 ----- ----- ----- -0.301 RESID 144 (T): -7.583 -0.080 ----- ----- ----- -0.721 RESID 145 (D): -1.953 0.042 ----- ----- ----- -0.204 RESID 146 (P): ----- -0.550 ----- ----- ----- ----- RESID 147 (V): -1.650 -0.260 ----- ----- ----- -0.861 RESID 148 (L): -4.729 -0.220 ----- ----- ----- -1.327 RESID 149 (S): -3.246 -0.153 ----- ----- ----- -0.492 RESID 150 (A): -0.870 -0.277 ----- ----- ----- 0.035 RESID 151 (L): -2.474 -0.096 ----- ----- ----- 0.071 RESID 152 (I): 0.090 -0.256 ----- ----- ----- 0.383 RESID 153 (V): 0.461 -0.134 ----- ----- ----- 0.302 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 26 Average Difference: 1.169 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 28 Average Difference: 0.111 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 26 Average Difference: 0.024 +/- 0.559 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.913 -2.833 RESID 126 (F): HA 4.554 4.554 4.641 -0.087 RESID 126 (F): H 7.819 7.819 8.554 -0.735 RESID 128 (Q): N 116.366 116.366 119.015 -2.649 RESID 128 (Q): HA 4.012 4.012 4.242 -0.230 RESID 128 (Q): H 8.235 8.235 8.655 -0.420 RESID 129 (I): N 119.030 119.030 120.153 -1.123 RESID 129 (I): HA 3.697 3.697 3.963 -0.266 RESID 129 (I): H 7.979 7.979 8.223 -0.244 RESID 130 (N): N 117.862 117.862 119.298 -1.436 RESID 130 (N): HA 4.369 4.369 4.550 -0.181 RESID 130 (N): H 7.947 7.947 8.297 -0.350 RESID 131 (F): N 121.264 121.264 121.652 -0.388 RESID 131 (F): HA 4.192 4.192 4.229 -0.037 RESID 131 (F): H 8.191 8.191 7.816 0.375 RESID 132 (L): N 119.136 119.136 120.097 -0.961 RESID 132 (L): HA 3.817 3.817 3.869 -0.052 RESID 132 (L): H 8.133 8.133 7.681 0.452 RESID 133 (G): N 104.775 104.775 105.097 -0.322 RESID 133 (G): H 8.552 8.552 8.431 0.121 RESID 134 (S): N 117.180 117.180 116.998 0.182 RESID 134 (S): HA 4.000 4.000 4.242 -0.242 RESID 134 (S): H 7.894 7.894 7.713 0.181 RESID 135 (L): N 122.747 122.747 122.533 0.214 RESID 135 (L): HA 3.827 3.827 3.871 -0.044 RESID 135 (L): H 7.617 7.617 7.401 0.216 RESID 136 (L): N 119.737 119.737 118.637 1.100 RESID 136 (L): HA 3.984 3.984 3.890 0.094 RESID 136 (L): H 7.906 7.906 7.013 0.893 RESID 137 (I): N 119.485 119.485 118.430 1.055 RESID 137 (I): HA 3.507 3.507 3.610 -0.103 RESID 137 (I): H 8.116 8.116 7.289 0.827 RESID 138 (A): N 121.294 121.294 121.687 -0.393 RESID 138 (A): HA 3.911 3.911 4.024 -0.113 RESID 138 (A): H 8.315 8.315 8.057 0.258 RESID 139 (G): N 108.074 108.074 107.443 0.631 RESID 139 (G): H 8.742 8.742 7.642 1.100 RESID 140 (C): N 122.305 122.305 120.164 2.141 RESID 140 (C): HA 4.055 4.055 4.108 -0.053 RESID 140 (C): H 8.335 8.335 7.657 0.678 RESID 141 (I): N 119.790 119.790 120.515 -0.725 RESID 141 (I): HA 3.606 3.606 3.773 -0.167 RESID 141 (I): H 8.434 8.434 8.145 0.289 RESID 142 (T): N 113.881 113.881 113.414 0.467 RESID 142 (T): HA 3.826 3.826 4.002 -0.176 RESID 142 (T): H 8.135 8.135 8.228 -0.093 RESID 143 (S): N 113.341 113.341 115.283 -1.942 RESID 143 (S): HA 4.186 4.186 3.983 0.203 RESID 143 (S): H 7.645 7.645 7.853 -0.208 RESID 144 (T): N 109.909 109.909 120.081 -10.172 RESID 144 (T): HA 4.195 4.195 4.268 -0.073 RESID 144 (T): H 7.345 7.345 8.015 -0.670 RESID 145 (D): N 117.909 117.909 127.972 -10.063 RESID 145 (D): HA 4.820 4.820 4.812 0.008 RESID 145 (D): H 7.881 7.881 8.336 -0.455 RESID 146 (P): HA 3.766 3.766 4.313 -0.547 RESID 147 (V): N 115.698 115.698 119.260 -3.562 RESID 147 (V): HA 3.568 3.568 4.070 -0.502 RESID 147 (V): H 7.202 7.202 8.032 -0.830 RESID 148 (L): N 117.872 117.872 119.926 -2.054 RESID 148 (L): HA 3.957 3.957 4.219 -0.262 RESID 148 (L): H 7.253 7.253 7.781 -0.528 RESID 149 (S): N 112.219 112.219 115.832 -3.613 RESID 149 (S): HA 3.933 3.933 4.223 -0.290 RESID 149 (S): H 7.914 7.914 8.270 -0.356 RESID 150 (A): N 122.208 122.208 121.922 0.286 RESID 150 (A): HA 3.905 3.905 4.208 -0.303 RESID 150 (A): H 7.695 7.695 7.913 -0.218 RESID 151 (L): N 117.368 117.368 119.144 -1.776 RESID 151 (L): HA 3.943 3.943 4.043 -0.100 RESID 151 (L): H 7.743 7.743 7.893 -0.150 RESID 152 (I): N 117.389 117.389 112.598 4.791 RESID 152 (I): HA 3.634 3.634 4.006 -0.372 RESID 152 (I): H 7.861 7.861 7.207 0.654 RESID 153 (V): N 117.297 117.297 121.803 -4.506 RESID 153 (V): HA 3.666 3.666 3.792 -0.126 RESID 153 (V): H 8.052 8.052 7.574 0.478 N HA C CA CB H RESID 128 (Q): -2.649 -0.230 ----- ----- ----- -0.420 RESID 129 (I): -1.123 -0.266 ----- ----- ----- -0.244 RESID 130 (N): -1.436 -0.181 ----- ----- ----- -0.350 RESID 131 (F): -0.388 -0.037 ----- ----- ----- 0.375 RESID 132 (L): -0.961 -0.052 ----- ----- ----- 0.452 RESID 133 (G): -0.322 ----- ----- ----- ----- 0.121 RESID 134 (S): 0.182 -0.242 ----- ----- ----- 0.181 RESID 135 (L): 0.214 -0.044 ----- ----- ----- 0.216 RESID 136 (L): 1.100 0.094 ----- ----- ----- 0.893 RESID 137 (I): 1.055 -0.103 ----- ----- ----- 0.827 RESID 138 (A): -0.393 -0.113 ----- ----- ----- 0.258 RESID 139 (G): 0.631 ----- ----- ----- ----- 1.100 RESID 140 (C): 2.141 -0.053 ----- ----- ----- 0.678 RESID 141 (I): -0.725 -0.167 ----- ----- ----- 0.289 RESID 142 (T): 0.467 -0.176 ----- ----- ----- -0.093 RESID 143 (S): -1.942 0.203 ----- ----- ----- -0.208 RESID 144 (T): -10.172 -0.073 ----- ----- ----- -0.670 RESID 145 (D): -10.063 0.008 ----- ----- ----- -0.455 RESID 146 (P): ----- -0.547 ----- ----- ----- ----- RESID 147 (V): -3.562 -0.502 ----- ----- ----- -0.830 RESID 148 (L): -2.054 -0.262 ----- ----- ----- -0.528 RESID 149 (S): -3.613 -0.290 ----- ----- ----- -0.356 RESID 150 (A): 0.286 -0.303 ----- ----- ----- -0.218 RESID 151 (L): -1.776 -0.100 ----- ----- ----- -0.150 RESID 152 (I): 4.791 -0.372 ----- ----- ----- 0.654 RESID 153 (V): -4.506 -0.126 ----- ----- ----- 0.478 DATA CS_STAT_INFO N RMS: 3.468 ppm Count: 26 Average Difference: 1.448 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 28 Average Difference: 0.116 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 26 Average Difference: -0.049 +/- 0.533 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.937 -2.857 RESID 126 (F): HA 4.554 4.554 4.256 0.298 RESID 126 (F): H 7.819 7.819 8.407 -0.588 RESID 128 (Q): N 116.366 116.366 117.767 -1.401 RESID 128 (Q): HA 4.012 4.012 4.183 -0.171 RESID 128 (Q): H 8.235 8.235 8.473 -0.238 RESID 129 (I): N 119.030 119.030 119.951 -0.921 RESID 129 (I): HA 3.697 3.697 4.129 -0.432 RESID 129 (I): H 7.979 7.979 7.929 0.050 RESID 130 (N): N 117.862 117.862 125.831 -7.969 RESID 130 (N): HA 4.369 4.369 4.467 -0.098 RESID 130 (N): H 7.947 7.947 8.409 -0.462 RESID 131 (F): N 121.264 121.264 120.455 0.809 RESID 131 (F): HA 4.192 4.192 4.222 -0.030 RESID 131 (F): H 8.191 8.191 8.007 0.184 RESID 132 (L): N 119.136 119.136 120.099 -0.963 RESID 132 (L): HA 3.817 3.817 4.164 -0.347 RESID 132 (L): H 8.133 8.133 8.287 -0.154 RESID 133 (G): N 104.775 104.775 105.891 -1.116 RESID 133 (G): H 8.552 8.552 8.132 0.420 RESID 134 (S): N 117.180 117.180 118.087 -0.907 RESID 134 (S): HA 4.000 4.000 4.096 -0.096 RESID 134 (S): H 7.894 7.894 7.601 0.293 RESID 135 (L): N 122.747 122.747 123.532 -0.785 RESID 135 (L): HA 3.827 3.827 4.097 -0.270 RESID 135 (L): H 7.617 7.617 7.743 -0.126 RESID 136 (L): N 119.737 119.737 120.298 -0.561 RESID 136 (L): HA 3.984 3.984 4.029 -0.045 RESID 136 (L): H 7.906 7.906 8.505 -0.599 RESID 137 (I): N 119.485 119.485 120.642 -1.157 RESID 137 (I): HA 3.507 3.507 3.743 -0.236 RESID 137 (I): H 8.116 8.116 7.597 0.519 RESID 138 (A): N 121.294 121.294 122.320 -1.026 RESID 138 (A): HA 3.911 3.911 4.046 -0.135 RESID 138 (A): H 8.315 8.315 7.830 0.485 RESID 139 (G): N 108.074 108.074 104.838 3.236 RESID 139 (G): H 8.742 8.742 7.713 1.029 RESID 140 (C): N 122.305 122.305 119.483 2.822 RESID 140 (C): HA 4.055 4.055 4.207 -0.152 RESID 140 (C): H 8.335 8.335 8.086 0.249 RESID 141 (I): N 119.790 119.790 121.745 -1.955 RESID 141 (I): HA 3.606 3.606 3.808 -0.202 RESID 141 (I): H 8.434 8.434 7.756 0.678 RESID 142 (T): N 113.881 113.881 113.448 0.433 RESID 142 (T): HA 3.826 3.826 4.033 -0.207 RESID 142 (T): H 8.135 8.135 8.073 0.062 RESID 143 (S): N 113.341 113.341 117.532 -4.191 RESID 143 (S): HA 4.186 4.186 4.202 -0.016 RESID 143 (S): H 7.645 7.645 7.858 -0.213 RESID 144 (T): N 109.909 109.909 113.566 -3.657 RESID 144 (T): HA 4.195 4.195 4.424 -0.229 RESID 144 (T): H 7.345 7.345 8.176 -0.831 RESID 145 (D): N 117.909 117.909 128.193 -10.284 RESID 145 (D): HA 4.820 4.820 4.763 0.057 RESID 145 (D): H 7.881 7.881 8.115 -0.234 RESID 146 (P): HA 3.766 3.766 4.492 -0.726 RESID 147 (V): N 115.698 115.698 115.484 0.214 RESID 147 (V): HA 3.568 3.568 4.166 -0.598 RESID 147 (V): H 7.202 7.202 8.045 -0.843 RESID 148 (L): N 117.872 117.872 119.464 -1.592 RESID 148 (L): HA 3.957 3.957 4.421 -0.464 RESID 148 (L): H 7.253 7.253 7.929 -0.676 RESID 149 (S): N 112.219 112.219 116.200 -3.981 RESID 149 (S): HA 3.933 3.933 4.101 -0.168 RESID 149 (S): H 7.914 7.914 8.413 -0.499 RESID 150 (A): N 122.208 122.208 121.486 0.722 RESID 150 (A): HA 3.905 3.905 4.315 -0.410 RESID 150 (A): H 7.695 7.695 7.869 -0.174 RESID 151 (L): N 117.368 117.368 118.840 -1.472 RESID 151 (L): HA 3.943 3.943 4.086 -0.143 RESID 151 (L): H 7.743 7.743 7.514 0.229 RESID 152 (I): N 117.389 117.389 117.284 0.105 RESID 152 (I): HA 3.634 3.634 3.902 -0.268 RESID 152 (I): H 7.861 7.861 7.569 0.292 RESID 153 (V): N 117.297 117.297 117.870 -0.573 RESID 153 (V): HA 3.666 3.666 4.246 -0.580 RESID 153 (V): H 8.052 8.052 7.893 0.159 N HA C CA CB H RESID 128 (Q): -1.401 -0.171 ----- ----- ----- -0.238 RESID 129 (I): -0.921 -0.432 ----- ----- ----- 0.050 RESID 130 (N): -7.969 -0.098 ----- ----- ----- -0.462 RESID 131 (F): 0.809 -0.030 ----- ----- ----- 0.184 RESID 132 (L): -0.963 -0.347 ----- ----- ----- -0.154 RESID 133 (G): -1.116 ----- ----- ----- ----- 0.420 RESID 134 (S): -0.907 -0.096 ----- ----- ----- 0.293 RESID 135 (L): -0.785 -0.270 ----- ----- ----- -0.126 RESID 136 (L): -0.561 -0.045 ----- ----- ----- -0.599 RESID 137 (I): -1.157 -0.236 ----- ----- ----- 0.519 RESID 138 (A): -1.026 -0.135 ----- ----- ----- 0.485 RESID 139 (G): 3.236 ----- ----- ----- ----- 1.029 RESID 140 (C): 2.822 -0.152 ----- ----- ----- 0.249 RESID 141 (I): -1.955 -0.202 ----- ----- ----- 0.678 RESID 142 (T): 0.433 -0.207 ----- ----- ----- 0.062 RESID 143 (S): -4.191 -0.016 ----- ----- ----- -0.213 RESID 144 (T): -3.657 -0.229 ----- ----- ----- -0.831 RESID 145 (D): -10.284 0.057 ----- ----- ----- -0.234 RESID 146 (P): ----- -0.726 ----- ----- ----- ----- RESID 147 (V): 0.214 -0.598 ----- ----- ----- -0.843 RESID 148 (L): -1.592 -0.464 ----- ----- ----- -0.676 RESID 149 (S): -3.981 -0.168 ----- ----- ----- -0.499 RESID 150 (A): 0.722 -0.410 ----- ----- ----- -0.174 RESID 151 (L): -1.472 -0.143 ----- ----- ----- 0.229 RESID 152 (I): 0.105 -0.268 ----- ----- ----- 0.292 RESID 153 (V): -0.573 -0.580 ----- ----- ----- 0.159 DATA CS_STAT_INFO N RMS: 3.175 ppm Count: 26 Average Difference: 1.501 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 28 Average Difference: 0.195 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 26 Average Difference: 0.038 +/- 0.480 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 118.821 -1.741 RESID 126 (F): HA 4.554 4.554 5.003 -0.449 RESID 126 (F): H 7.819 7.819 7.409 0.410 RESID 128 (Q): N 116.366 116.366 117.725 -1.359 RESID 128 (Q): HA 4.012 4.012 4.248 -0.236 RESID 128 (Q): H 8.235 8.235 8.285 -0.050 RESID 129 (I): N 119.030 119.030 122.180 -3.150 RESID 129 (I): HA 3.697 3.697 3.919 -0.222 RESID 129 (I): H 7.979 7.979 7.784 0.195 RESID 130 (N): N 117.862 117.862 125.189 -7.327 RESID 130 (N): HA 4.369 4.369 4.501 -0.132 RESID 130 (N): H 7.947 7.947 8.796 -0.849 RESID 131 (F): N 121.264 121.264 121.050 0.214 RESID 131 (F): HA 4.192 4.192 4.269 -0.077 RESID 131 (F): H 8.191 8.191 8.336 -0.145 RESID 132 (L): N 119.136 119.136 120.169 -1.033 RESID 132 (L): HA 3.817 3.817 4.170 -0.353 RESID 132 (L): H 8.133 8.133 7.760 0.373 RESID 133 (G): N 104.775 104.775 106.240 -1.465 RESID 133 (G): H 8.552 8.552 8.053 0.499 RESID 134 (S): N 117.180 117.180 117.298 -0.118 RESID 134 (S): HA 4.000 4.000 4.249 -0.249 RESID 134 (S): H 7.894 7.894 7.627 0.267 RESID 135 (L): N 122.747 122.747 122.576 0.171 RESID 135 (L): HA 3.827 3.827 4.118 -0.291 RESID 135 (L): H 7.617 7.617 7.832 -0.215 RESID 136 (L): N 119.737 119.737 120.746 -1.009 RESID 136 (L): HA 3.984 3.984 4.075 -0.091 RESID 136 (L): H 7.906 7.906 8.148 -0.242 RESID 137 (I): N 119.485 119.485 119.940 -0.455 RESID 137 (I): HA 3.507 3.507 3.714 -0.207 RESID 137 (I): H 8.116 8.116 7.646 0.470 RESID 138 (A): N 121.294 121.294 121.268 0.026 RESID 138 (A): HA 3.911 3.911 4.074 -0.163 RESID 138 (A): H 8.315 8.315 7.744 0.571 RESID 139 (G): N 108.074 108.074 104.098 3.976 RESID 139 (G): H 8.742 8.742 7.638 1.104 RESID 140 (C): N 122.305 122.305 121.672 0.633 RESID 140 (C): HA 4.055 4.055 4.253 -0.198 RESID 140 (C): H 8.335 8.335 7.928 0.407 RESID 141 (I): N 119.790 119.790 120.366 -0.576 RESID 141 (I): HA 3.606 3.606 3.851 -0.245 RESID 141 (I): H 8.434 8.434 7.795 0.639 RESID 142 (T): N 113.881 113.881 109.726 4.155 RESID 142 (T): HA 3.826 3.826 4.106 -0.280 RESID 142 (T): H 8.135 8.135 7.508 0.627 RESID 143 (S): N 113.341 113.341 114.912 -1.571 RESID 143 (S): HA 4.186 4.186 4.132 0.054 RESID 143 (S): H 7.645 7.645 7.992 -0.347 RESID 144 (T): N 109.909 109.909 117.053 -7.144 RESID 144 (T): HA 4.195 4.195 4.397 -0.202 RESID 144 (T): H 7.345 7.345 7.786 -0.441 RESID 145 (D): N 117.909 117.909 120.951 -3.042 RESID 145 (D): HA 4.820 4.820 4.967 -0.147 RESID 145 (D): H 7.881 7.881 8.374 -0.493 RESID 146 (P): HA 3.766 3.766 4.333 -0.567 RESID 147 (V): N 115.698 115.698 117.516 -1.818 RESID 147 (V): HA 3.568 3.568 4.275 -0.707 RESID 147 (V): H 7.202 7.202 8.330 -1.128 RESID 148 (L): N 117.872 117.872 125.816 -7.944 RESID 148 (L): HA 3.957 3.957 4.046 -0.089 RESID 148 (L): H 7.253 7.253 7.579 -0.326 RESID 149 (S): N 112.219 112.219 115.106 -2.887 RESID 149 (S): HA 3.933 3.933 4.091 -0.158 RESID 149 (S): H 7.914 7.914 8.266 -0.352 RESID 150 (A): N 122.208 122.208 124.330 -2.122 RESID 150 (A): HA 3.905 3.905 4.137 -0.232 RESID 150 (A): H 7.695 7.695 7.513 0.182 RESID 151 (L): N 117.368 117.368 118.936 -1.568 RESID 151 (L): HA 3.943 3.943 4.084 -0.141 RESID 151 (L): H 7.743 7.743 7.565 0.178 RESID 152 (I): N 117.389 117.389 117.578 -0.189 RESID 152 (I): HA 3.634 3.634 3.958 -0.324 RESID 152 (I): H 7.861 7.861 7.519 0.342 RESID 153 (V): N 117.297 117.297 117.036 0.261 RESID 153 (V): HA 3.666 3.666 3.702 -0.036 RESID 153 (V): H 8.052 8.052 7.751 0.301 N HA C CA CB H RESID 128 (Q): -1.359 -0.236 ----- ----- ----- -0.050 RESID 129 (I): -3.150 -0.222 ----- ----- ----- 0.195 RESID 130 (N): -7.327 -0.132 ----- ----- ----- -0.849 RESID 131 (F): 0.214 -0.077 ----- ----- ----- -0.145 RESID 132 (L): -1.033 -0.353 ----- ----- ----- 0.373 RESID 133 (G): -1.465 ----- ----- ----- ----- 0.499 RESID 134 (S): -0.118 -0.249 ----- ----- ----- 0.267 RESID 135 (L): 0.171 -0.291 ----- ----- ----- -0.215 RESID 136 (L): -1.009 -0.091 ----- ----- ----- -0.242 RESID 137 (I): -0.455 -0.207 ----- ----- ----- 0.470 RESID 138 (A): 0.026 -0.163 ----- ----- ----- 0.571 RESID 139 (G): 3.976 ----- ----- ----- ----- 1.104 RESID 140 (C): 0.633 -0.198 ----- ----- ----- 0.407 RESID 141 (I): -0.576 -0.245 ----- ----- ----- 0.639 RESID 142 (T): 4.155 -0.280 ----- ----- ----- 0.627 RESID 143 (S): -1.571 0.054 ----- ----- ----- -0.347 RESID 144 (T): -7.144 -0.202 ----- ----- ----- -0.441 RESID 145 (D): -3.042 -0.147 ----- ----- ----- -0.493 RESID 146 (P): ----- -0.567 ----- ----- ----- ----- RESID 147 (V): -1.818 -0.707 ----- ----- ----- -1.128 RESID 148 (L): -7.944 -0.089 ----- ----- ----- -0.326 RESID 149 (S): -2.887 -0.158 ----- ----- ----- -0.352 RESID 150 (A): -2.122 -0.232 ----- ----- ----- 0.182 RESID 151 (L): -1.568 -0.141 ----- ----- ----- 0.178 RESID 152 (I): -0.189 -0.324 ----- ----- ----- 0.342 RESID 153 (V): 0.261 -0.036 ----- ----- ----- 0.301 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 26 Average Difference: 1.426 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 28 Average Difference: 0.210 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 26 Average Difference: -0.076 +/- 0.507 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 122.102 -5.022 RESID 126 (F): HA 4.554 4.554 4.580 -0.026 RESID 126 (F): H 7.819 7.819 6.555 1.264 RESID 128 (Q): N 116.366 116.366 121.413 -5.047 RESID 128 (Q): HA 4.012 4.012 4.039 -0.027 RESID 128 (Q): H 8.235 8.235 8.116 0.119 RESID 129 (I): N 119.030 119.030 117.454 1.576 RESID 129 (I): HA 3.697 3.697 3.964 -0.267 RESID 129 (I): H 7.979 7.979 7.749 0.230 RESID 130 (N): N 117.862 117.862 118.903 -1.041 RESID 130 (N): HA 4.369 4.369 4.557 -0.188 RESID 130 (N): H 7.947 7.947 8.779 -0.832 RESID 131 (F): N 121.264 121.264 120.339 0.925 RESID 131 (F): HA 4.192 4.192 4.315 -0.123 RESID 131 (F): H 8.191 8.191 8.384 -0.193 RESID 132 (L): N 119.136 119.136 121.448 -2.312 RESID 132 (L): HA 3.817 3.817 4.123 -0.306 RESID 132 (L): H 8.133 8.133 7.774 0.359 RESID 133 (G): N 104.775 104.775 105.451 -0.676 RESID 133 (G): H 8.552 8.552 8.130 0.422 RESID 134 (S): N 117.180 117.180 117.333 -0.153 RESID 134 (S): HA 4.000 4.000 4.147 -0.147 RESID 134 (S): H 7.894 7.894 7.607 0.287 RESID 135 (L): N 122.747 122.747 122.584 0.163 RESID 135 (L): HA 3.827 3.827 4.142 -0.315 RESID 135 (L): H 7.617 7.617 7.811 -0.194 RESID 136 (L): N 119.737 119.737 119.737 0.000 RESID 136 (L): HA 3.984 3.984 4.003 -0.019 RESID 136 (L): H 7.906 7.906 7.379 0.527 RESID 137 (I): N 119.485 119.485 119.330 0.155 RESID 137 (I): HA 3.507 3.507 3.701 -0.194 RESID 137 (I): H 8.116 8.116 7.424 0.692 RESID 138 (A): N 121.294 121.294 122.631 -1.337 RESID 138 (A): HA 3.911 3.911 4.077 -0.166 RESID 138 (A): H 8.315 8.315 7.587 0.728 RESID 139 (G): N 108.074 108.074 106.792 1.282 RESID 139 (G): H 8.742 8.742 7.818 0.924 RESID 140 (C): N 122.305 122.305 118.055 4.250 RESID 140 (C): HA 4.055 4.055 4.209 -0.154 RESID 140 (C): H 8.335 8.335 7.755 0.580 RESID 141 (I): N 119.790 119.790 121.209 -1.419 RESID 141 (I): HA 3.606 3.606 3.865 -0.259 RESID 141 (I): H 8.434 8.434 8.461 -0.027 RESID 142 (T): N 113.881 113.881 112.514 1.367 RESID 142 (T): HA 3.826 3.826 4.111 -0.285 RESID 142 (T): H 8.135 8.135 7.437 0.698 RESID 143 (S): N 113.341 113.341 117.023 -3.682 RESID 143 (S): HA 4.186 4.186 4.240 -0.054 RESID 143 (S): H 7.645 7.645 7.608 0.037 RESID 144 (T): N 109.909 109.909 116.897 -6.988 RESID 144 (T): HA 4.195 4.195 4.475 -0.280 RESID 144 (T): H 7.345 7.345 8.128 -0.783 RESID 145 (D): N 117.909 117.909 122.386 -4.477 RESID 145 (D): HA 4.820 4.820 5.082 -0.262 RESID 145 (D): H 7.881 7.881 8.431 -0.550 RESID 146 (P): HA 3.766 3.766 4.354 -0.588 RESID 147 (V): N 115.698 115.698 119.901 -4.203 RESID 147 (V): HA 3.568 3.568 4.076 -0.508 RESID 147 (V): H 7.202 7.202 7.898 -0.696 RESID 148 (L): N 117.872 117.872 126.442 -8.570 RESID 148 (L): HA 3.957 3.957 4.200 -0.243 RESID 148 (L): H 7.253 7.253 8.671 -1.418 RESID 149 (S): N 112.219 112.219 115.380 -3.161 RESID 149 (S): HA 3.933 3.933 4.169 -0.236 RESID 149 (S): H 7.914 7.914 8.518 -0.604 RESID 150 (A): N 122.208 122.208 124.061 -1.853 RESID 150 (A): HA 3.905 3.905 4.151 -0.246 RESID 150 (A): H 7.695 7.695 7.383 0.312 RESID 151 (L): N 117.368 117.368 116.834 0.534 RESID 151 (L): HA 3.943 3.943 4.087 -0.144 RESID 151 (L): H 7.743 7.743 7.825 -0.082 RESID 152 (I): N 117.389 117.389 118.033 -0.644 RESID 152 (I): HA 3.634 3.634 3.852 -0.218 RESID 152 (I): H 7.861 7.861 7.161 0.700 RESID 153 (V): N 117.297 117.297 114.706 2.591 RESID 153 (V): HA 3.666 3.666 4.320 -0.654 RESID 153 (V): H 8.052 8.052 7.559 0.493 N HA C CA CB H RESID 128 (Q): -5.047 -0.027 ----- ----- ----- 0.119 RESID 129 (I): 1.576 -0.267 ----- ----- ----- 0.230 RESID 130 (N): -1.041 -0.188 ----- ----- ----- -0.832 RESID 131 (F): 0.925 -0.123 ----- ----- ----- -0.193 RESID 132 (L): -2.312 -0.306 ----- ----- ----- 0.359 RESID 133 (G): -0.676 ----- ----- ----- ----- 0.422 RESID 134 (S): -0.153 -0.147 ----- ----- ----- 0.287 RESID 135 (L): 0.163 -0.315 ----- ----- ----- -0.194 RESID 136 (L): 0.000 -0.019 ----- ----- ----- 0.527 RESID 137 (I): 0.155 -0.194 ----- ----- ----- 0.692 RESID 138 (A): -1.337 -0.166 ----- ----- ----- 0.728 RESID 139 (G): 1.282 ----- ----- ----- ----- 0.924 RESID 140 (C): 4.250 -0.154 ----- ----- ----- 0.580 RESID 141 (I): -1.419 -0.259 ----- ----- ----- -0.027 RESID 142 (T): 1.367 -0.285 ----- ----- ----- 0.698 RESID 143 (S): -3.682 -0.054 ----- ----- ----- 0.037 RESID 144 (T): -6.988 -0.280 ----- ----- ----- -0.783 RESID 145 (D): -4.477 -0.262 ----- ----- ----- -0.550 RESID 146 (P): ----- -0.588 ----- ----- ----- ----- RESID 147 (V): -4.203 -0.508 ----- ----- ----- -0.696 RESID 148 (L): -8.570 -0.243 ----- ----- ----- -1.418 RESID 149 (S): -3.161 -0.236 ----- ----- ----- -0.604 RESID 150 (A): -1.853 -0.246 ----- ----- ----- 0.312 RESID 151 (L): 0.534 -0.144 ----- ----- ----- -0.082 RESID 152 (I): -0.644 -0.218 ----- ----- ----- 0.700 RESID 153 (V): 2.591 -0.654 ----- ----- ----- 0.493 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 26 Average Difference: 1.452 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 28 Average Difference: 0.187 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 26 Average Difference: -0.115 +/- 0.634 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 118.649 -1.569 RESID 126 (F): HA 4.554 4.554 4.272 0.282 RESID 126 (F): H 7.819 7.819 8.132 -0.313 RESID 128 (Q): N 116.366 116.366 117.596 -1.230 RESID 128 (Q): HA 4.012 4.012 4.283 -0.271 RESID 128 (Q): H 8.235 8.235 8.322 -0.087 RESID 129 (I): N 119.030 119.030 118.529 0.501 RESID 129 (I): HA 3.697 3.697 4.142 -0.445 RESID 129 (I): H 7.979 7.979 7.954 0.025 RESID 130 (N): N 117.862 117.862 121.898 -4.036 RESID 130 (N): HA 4.369 4.369 4.448 -0.079 RESID 130 (N): H 7.947 7.947 8.844 -0.897 RESID 131 (F): N 121.264 121.264 120.998 0.266 RESID 131 (F): HA 4.192 4.192 4.181 0.011 RESID 131 (F): H 8.191 8.191 8.156 0.035 RESID 132 (L): N 119.136 119.136 118.960 0.176 RESID 132 (L): HA 3.817 3.817 4.120 -0.303 RESID 132 (L): H 8.133 8.133 8.347 -0.214 RESID 133 (G): N 104.775 104.775 107.410 -2.635 RESID 133 (G): H 8.552 8.552 7.837 0.715 RESID 134 (S): N 117.180 117.180 117.145 0.035 RESID 134 (S): HA 4.000 4.000 4.244 -0.244 RESID 134 (S): H 7.894 7.894 7.629 0.265 RESID 135 (L): N 122.747 122.747 122.770 -0.023 RESID 135 (L): HA 3.827 3.827 4.088 -0.261 RESID 135 (L): H 7.617 7.617 7.579 0.038 RESID 136 (L): N 119.737 119.737 120.268 -0.531 RESID 136 (L): HA 3.984 3.984 4.082 -0.098 RESID 136 (L): H 7.906 7.906 8.161 -0.255 RESID 137 (I): N 119.485 119.485 119.190 0.295 RESID 137 (I): HA 3.507 3.507 3.565 -0.058 RESID 137 (I): H 8.116 8.116 7.515 0.601 RESID 138 (A): N 121.294 121.294 120.561 0.733 RESID 138 (A): HA 3.911 3.911 3.968 -0.057 RESID 138 (A): H 8.315 8.315 7.929 0.386 RESID 139 (G): N 108.074 108.074 105.376 2.698 RESID 139 (G): H 8.742 8.742 7.874 0.868 RESID 140 (C): N 122.305 122.305 119.413 2.892 RESID 140 (C): HA 4.055 4.055 4.271 -0.216 RESID 140 (C): H 8.335 8.335 7.452 0.883 RESID 141 (I): N 119.790 119.790 121.462 -1.672 RESID 141 (I): HA 3.606 3.606 3.761 -0.155 RESID 141 (I): H 8.434 8.434 7.755 0.679 RESID 142 (T): N 113.881 113.881 114.449 -0.568 RESID 142 (T): HA 3.826 3.826 4.125 -0.299 RESID 142 (T): H 8.135 8.135 7.665 0.470 RESID 143 (S): N 113.341 113.341 115.690 -2.349 RESID 143 (S): HA 4.186 4.186 4.554 -0.368 RESID 143 (S): H 7.645 7.645 7.867 -0.222 RESID 144 (T): N 109.909 109.909 114.356 -4.447 RESID 144 (T): HA 4.195 4.195 4.027 0.168 RESID 144 (T): H 7.345 7.345 7.879 -0.534 RESID 145 (D): N 117.909 117.909 122.359 -4.450 RESID 145 (D): HA 4.820 4.820 4.852 -0.032 RESID 145 (D): H 7.881 7.881 8.439 -0.558 RESID 146 (P): HA 3.766 3.766 4.514 -0.748 RESID 147 (V): N 115.698 115.698 118.048 -2.350 RESID 147 (V): HA 3.568 3.568 4.362 -0.794 RESID 147 (V): H 7.202 7.202 8.318 -1.116 RESID 148 (L): N 117.872 117.872 126.554 -8.682 RESID 148 (L): HA 3.957 3.957 4.133 -0.176 RESID 148 (L): H 7.253 7.253 7.801 -0.548 RESID 149 (S): N 112.219 112.219 114.152 -1.933 RESID 149 (S): HA 3.933 3.933 4.111 -0.178 RESID 149 (S): H 7.914 7.914 8.571 -0.657 RESID 150 (A): N 122.208 122.208 123.611 -1.403 RESID 150 (A): HA 3.905 3.905 4.130 -0.225 RESID 150 (A): H 7.695 7.695 7.436 0.259 RESID 151 (L): N 117.368 117.368 119.603 -2.235 RESID 151 (L): HA 3.943 3.943 4.093 -0.150 RESID 151 (L): H 7.743 7.743 7.860 -0.117 RESID 152 (I): N 117.389 117.389 116.452 0.937 RESID 152 (I): HA 3.634 3.634 3.967 -0.333 RESID 152 (I): H 7.861 7.861 7.518 0.343 RESID 153 (V): N 117.297 117.297 116.527 0.770 RESID 153 (V): HA 3.666 3.666 3.863 -0.197 RESID 153 (V): H 8.052 8.052 7.809 0.243 N HA C CA CB H RESID 128 (Q): -1.230 -0.271 ----- ----- ----- -0.087 RESID 129 (I): 0.501 -0.445 ----- ----- ----- 0.025 RESID 130 (N): -4.036 -0.079 ----- ----- ----- -0.897 RESID 131 (F): 0.266 0.011 ----- ----- ----- 0.035 RESID 132 (L): 0.176 -0.303 ----- ----- ----- -0.214 RESID 133 (G): -2.635 ----- ----- ----- ----- 0.715 RESID 134 (S): 0.035 -0.244 ----- ----- ----- 0.265 RESID 135 (L): -0.023 -0.261 ----- ----- ----- 0.038 RESID 136 (L): -0.531 -0.098 ----- ----- ----- -0.255 RESID 137 (I): 0.295 -0.058 ----- ----- ----- 0.601 RESID 138 (A): 0.733 -0.057 ----- ----- ----- 0.386 RESID 139 (G): 2.698 ----- ----- ----- ----- 0.868 RESID 140 (C): 2.892 -0.216 ----- ----- ----- 0.883 RESID 141 (I): -1.672 -0.155 ----- ----- ----- 0.679 RESID 142 (T): -0.568 -0.299 ----- ----- ----- 0.470 RESID 143 (S): -2.349 -0.368 ----- ----- ----- -0.222 RESID 144 (T): -4.447 0.168 ----- ----- ----- -0.534 RESID 145 (D): -4.450 -0.032 ----- ----- ----- -0.558 RESID 146 (P): ----- -0.748 ----- ----- ----- ----- RESID 147 (V): -2.350 -0.794 ----- ----- ----- -1.116 RESID 148 (L): -8.682 -0.176 ----- ----- ----- -0.548 RESID 149 (S): -1.933 -0.178 ----- ----- ----- -0.657 RESID 150 (A): -1.403 -0.225 ----- ----- ----- 0.259 RESID 151 (L): -2.235 -0.150 ----- ----- ----- -0.117 RESID 152 (I): 0.937 -0.333 ----- ----- ----- 0.343 RESID 153 (V): 0.770 -0.197 ----- ----- ----- 0.243 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 26 Average Difference: 1.185 +/- 2.440 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 28 Average Difference: 0.186 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 26 Average Difference: -0.011 +/- 0.537 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 121.197 -4.117 RESID 126 (F): HA 4.554 4.554 4.367 0.187 RESID 126 (F): H 7.819 7.819 7.988 -0.169 RESID 128 (Q): N 116.366 116.366 121.626 -5.260 RESID 128 (Q): HA 4.012 4.012 4.183 -0.171 RESID 128 (Q): H 8.235 8.235 8.491 -0.256 RESID 129 (I): N 119.030 119.030 118.880 0.150 RESID 129 (I): HA 3.697 3.697 4.060 -0.363 RESID 129 (I): H 7.979 7.979 7.980 -0.001 RESID 130 (N): N 117.862 117.862 124.009 -6.147 RESID 130 (N): HA 4.369 4.369 4.500 -0.131 RESID 130 (N): H 7.947 7.947 8.801 -0.854 RESID 131 (F): N 121.264 121.264 118.411 2.853 RESID 131 (F): HA 4.192 4.192 4.296 -0.104 RESID 131 (F): H 8.191 8.191 8.387 -0.196 RESID 132 (L): N 119.136 119.136 120.721 -1.585 RESID 132 (L): HA 3.817 3.817 4.099 -0.282 RESID 132 (L): H 8.133 8.133 7.538 0.595 RESID 133 (G): N 104.775 104.775 104.946 -0.171 RESID 133 (G): H 8.552 8.552 8.092 0.460 RESID 134 (S): N 117.180 117.180 116.767 0.413 RESID 134 (S): HA 4.000 4.000 4.261 -0.261 RESID 134 (S): H 7.894 7.894 7.592 0.302 RESID 135 (L): N 122.747 122.747 123.389 -0.642 RESID 135 (L): HA 3.827 3.827 4.057 -0.230 RESID 135 (L): H 7.617 7.617 7.476 0.141 RESID 136 (L): N 119.737 119.737 118.748 0.989 RESID 136 (L): HA 3.984 3.984 3.968 0.016 RESID 136 (L): H 7.906 7.906 7.408 0.498 RESID 137 (I): N 119.485 119.485 119.655 -0.170 RESID 137 (I): HA 3.507 3.507 3.688 -0.181 RESID 137 (I): H 8.116 8.116 7.643 0.473 RESID 138 (A): N 121.294 121.294 122.216 -0.922 RESID 138 (A): HA 3.911 3.911 3.970 -0.059 RESID 138 (A): H 8.315 8.315 8.224 0.091 RESID 139 (G): N 108.074 108.074 105.429 2.645 RESID 139 (G): H 8.742 8.742 7.649 1.093 RESID 140 (C): N 122.305 122.305 121.525 0.780 RESID 140 (C): HA 4.055 4.055 4.165 -0.110 RESID 140 (C): H 8.335 8.335 8.118 0.217 RESID 141 (I): N 119.790 119.790 116.565 3.225 RESID 141 (I): HA 3.606 3.606 3.901 -0.295 RESID 141 (I): H 8.434 8.434 7.608 0.826 RESID 142 (T): N 113.881 113.881 114.752 -0.871 RESID 142 (T): HA 3.826 3.826 4.049 -0.223 RESID 142 (T): H 8.135 8.135 7.651 0.484 RESID 143 (S): N 113.341 113.341 114.332 -0.991 RESID 143 (S): HA 4.186 4.186 4.569 -0.383 RESID 143 (S): H 7.645 7.645 7.499 0.146 RESID 144 (T): N 109.909 109.909 118.716 -8.807 RESID 144 (T): HA 4.195 4.195 4.534 -0.339 RESID 144 (T): H 7.345 7.345 8.542 -1.197 RESID 145 (D): N 117.909 117.909 122.755 -4.846 RESID 145 (D): HA 4.820 4.820 4.940 -0.120 RESID 145 (D): H 7.881 7.881 8.169 -0.288 RESID 146 (P): HA 3.766 3.766 4.553 -0.787 RESID 147 (V): N 115.698 115.698 119.701 -4.003 RESID 147 (V): HA 3.568 3.568 4.096 -0.528 RESID 147 (V): H 7.202 7.202 8.294 -1.092 RESID 148 (L): N 117.872 117.872 122.058 -4.186 RESID 148 (L): HA 3.957 3.957 4.111 -0.154 RESID 148 (L): H 7.253 7.253 7.885 -0.632 RESID 149 (S): N 112.219 112.219 115.861 -3.642 RESID 149 (S): HA 3.933 3.933 4.087 -0.154 RESID 149 (S): H 7.914 7.914 8.026 -0.112 RESID 150 (A): N 122.208 122.208 123.286 -1.078 RESID 150 (A): HA 3.905 3.905 4.190 -0.285 RESID 150 (A): H 7.695 7.695 7.474 0.221 RESID 151 (L): N 117.368 117.368 118.582 -1.214 RESID 151 (L): HA 3.943 3.943 4.099 -0.156 RESID 151 (L): H 7.743 7.743 7.697 0.046 RESID 152 (I): N 117.389 117.389 116.848 0.541 RESID 152 (I): HA 3.634 3.634 3.963 -0.329 RESID 152 (I): H 7.861 7.861 7.442 0.419 RESID 153 (V): N 117.297 117.297 120.164 -2.867 RESID 153 (V): HA 3.666 3.666 3.690 -0.024 RESID 153 (V): H 8.052 8.052 7.697 0.355 N HA C CA CB H RESID 128 (Q): -5.260 -0.171 ----- ----- ----- -0.256 RESID 129 (I): 0.150 -0.363 ----- ----- ----- -0.001 RESID 130 (N): -6.147 -0.131 ----- ----- ----- -0.854 RESID 131 (F): 2.853 -0.104 ----- ----- ----- -0.196 RESID 132 (L): -1.585 -0.282 ----- ----- ----- 0.595 RESID 133 (G): -0.171 ----- ----- ----- ----- 0.460 RESID 134 (S): 0.413 -0.261 ----- ----- ----- 0.302 RESID 135 (L): -0.642 -0.230 ----- ----- ----- 0.141 RESID 136 (L): 0.989 0.016 ----- ----- ----- 0.498 RESID 137 (I): -0.170 -0.181 ----- ----- ----- 0.473 RESID 138 (A): -0.922 -0.059 ----- ----- ----- 0.091 RESID 139 (G): 2.645 ----- ----- ----- ----- 1.093 RESID 140 (C): 0.780 -0.110 ----- ----- ----- 0.217 RESID 141 (I): 3.225 -0.295 ----- ----- ----- 0.826 RESID 142 (T): -0.871 -0.223 ----- ----- ----- 0.484 RESID 143 (S): -0.991 -0.383 ----- ----- ----- 0.146 RESID 144 (T): -8.807 -0.339 ----- ----- ----- -1.197 RESID 145 (D): -4.846 -0.120 ----- ----- ----- -0.288 RESID 146 (P): ----- -0.787 ----- ----- ----- ----- RESID 147 (V): -4.003 -0.528 ----- ----- ----- -1.092 RESID 148 (L): -4.186 -0.154 ----- ----- ----- -0.632 RESID 149 (S): -3.642 -0.154 ----- ----- ----- -0.112 RESID 150 (A): -1.078 -0.285 ----- ----- ----- 0.221 RESID 151 (L): -1.214 -0.156 ----- ----- ----- 0.046 RESID 152 (I): 0.541 -0.329 ----- ----- ----- 0.419 RESID 153 (V): -2.867 -0.024 ----- ----- ----- 0.355 DATA CS_STAT_INFO N RMS: 3.248 ppm Count: 26 Average Difference: 1.536 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 28 Average Difference: 0.189 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 26 Average Difference: -0.060 +/- 0.550 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 121.832 -4.752 RESID 126 (F): HA 4.554 4.554 4.909 -0.355 RESID 126 (F): H 7.819 7.819 7.926 -0.107 RESID 128 (Q): N 116.366 116.366 120.315 -3.949 RESID 128 (Q): HA 4.012 4.012 4.231 -0.219 RESID 128 (Q): H 8.235 8.235 8.549 -0.314 RESID 129 (I): N 119.030 119.030 117.989 1.041 RESID 129 (I): HA 3.697 3.697 4.170 -0.473 RESID 129 (I): H 7.979 7.979 7.566 0.413 RESID 130 (N): N 117.862 117.862 121.769 -3.907 RESID 130 (N): HA 4.369 4.369 4.430 -0.061 RESID 130 (N): H 7.947 7.947 8.887 -0.940 RESID 131 (F): N 121.264 121.264 119.871 1.393 RESID 131 (F): HA 4.192 4.192 4.238 -0.046 RESID 131 (F): H 8.191 8.191 8.062 0.129 RESID 132 (L): N 119.136 119.136 119.750 -0.614 RESID 132 (L): HA 3.817 3.817 4.155 -0.338 RESID 132 (L): H 8.133 8.133 8.264 -0.131 RESID 133 (G): N 104.775 104.775 105.627 -0.852 RESID 133 (G): H 8.552 8.552 7.852 0.700 RESID 134 (S): N 117.180 117.180 117.687 -0.507 RESID 134 (S): HA 4.000 4.000 4.231 -0.231 RESID 134 (S): H 7.894 7.894 7.830 0.064 RESID 135 (L): N 122.747 122.747 120.791 1.956 RESID 135 (L): HA 3.827 3.827 4.076 -0.249 RESID 135 (L): H 7.617 7.617 7.353 0.264 RESID 136 (L): N 119.737 119.737 120.801 -1.064 RESID 136 (L): HA 3.984 3.984 4.008 -0.024 RESID 136 (L): H 7.906 7.906 7.346 0.560 RESID 137 (I): N 119.485 119.485 115.458 4.027 RESID 137 (I): HA 3.507 3.507 3.860 -0.353 RESID 137 (I): H 8.116 8.116 7.442 0.674 RESID 138 (A): N 121.294 121.294 122.735 -1.441 RESID 138 (A): HA 3.911 3.911 4.050 -0.139 RESID 138 (A): H 8.315 8.315 7.824 0.491 RESID 139 (G): N 108.074 108.074 104.598 3.476 RESID 139 (G): H 8.742 8.742 7.644 1.098 RESID 140 (C): N 122.305 122.305 119.217 3.088 RESID 140 (C): HA 4.055 4.055 4.079 -0.024 RESID 140 (C): H 8.335 8.335 8.003 0.332 RESID 141 (I): N 119.790 119.790 119.005 0.785 RESID 141 (I): HA 3.606 3.606 3.778 -0.172 RESID 141 (I): H 8.434 8.434 7.678 0.756 RESID 142 (T): N 113.881 113.881 113.251 0.630 RESID 142 (T): HA 3.826 3.826 4.095 -0.269 RESID 142 (T): H 8.135 8.135 8.047 0.088 RESID 143 (S): N 113.341 113.341 113.963 -0.622 RESID 143 (S): HA 4.186 4.186 4.270 -0.084 RESID 143 (S): H 7.645 7.645 7.560 0.085 RESID 144 (T): N 109.909 109.909 115.989 -6.080 RESID 144 (T): HA 4.195 4.195 4.516 -0.321 RESID 144 (T): H 7.345 7.345 8.329 -0.984 RESID 145 (D): N 117.909 117.909 122.588 -4.679 RESID 145 (D): HA 4.820 4.820 5.115 -0.295 RESID 145 (D): H 7.881 7.881 7.946 -0.065 RESID 146 (P): HA 3.766 3.766 4.496 -0.730 RESID 147 (V): N 115.698 115.698 120.095 -4.397 RESID 147 (V): HA 3.568 3.568 4.178 -0.610 RESID 147 (V): H 7.202 7.202 8.142 -0.940 RESID 148 (L): N 117.872 117.872 131.216 -13.344 RESID 148 (L): HA 3.957 3.957 4.176 -0.219 RESID 148 (L): H 7.253 7.253 8.799 -1.546 RESID 149 (S): N 112.219 112.219 115.804 -3.585 RESID 149 (S): HA 3.933 3.933 4.151 -0.218 RESID 149 (S): H 7.914 7.914 8.316 -0.402 RESID 150 (A): N 122.208 122.208 124.454 -2.246 RESID 150 (A): HA 3.905 3.905 4.146 -0.241 RESID 150 (A): H 7.695 7.695 7.502 0.193 RESID 151 (L): N 117.368 117.368 117.400 -0.032 RESID 151 (L): HA 3.943 3.943 4.067 -0.124 RESID 151 (L): H 7.743 7.743 7.517 0.226 RESID 152 (I): N 117.389 117.389 116.420 0.969 RESID 152 (I): HA 3.634 3.634 3.922 -0.288 RESID 152 (I): H 7.861 7.861 7.148 0.713 RESID 153 (V): N 117.297 117.297 120.340 -3.043 RESID 153 (V): HA 3.666 3.666 4.100 -0.434 RESID 153 (V): H 8.052 8.052 7.943 0.109 N HA C CA CB H RESID 128 (Q): -3.949 -0.219 ----- ----- ----- -0.314 RESID 129 (I): 1.041 -0.473 ----- ----- ----- 0.413 RESID 130 (N): -3.907 -0.061 ----- ----- ----- -0.940 RESID 131 (F): 1.393 -0.046 ----- ----- ----- 0.129 RESID 132 (L): -0.614 -0.338 ----- ----- ----- -0.131 RESID 133 (G): -0.852 ----- ----- ----- ----- 0.700 RESID 134 (S): -0.507 -0.231 ----- ----- ----- 0.064 RESID 135 (L): 1.956 -0.249 ----- ----- ----- 0.264 RESID 136 (L): -1.064 -0.024 ----- ----- ----- 0.560 RESID 137 (I): 4.027 -0.353 ----- ----- ----- 0.674 RESID 138 (A): -1.441 -0.139 ----- ----- ----- 0.491 RESID 139 (G): 3.476 ----- ----- ----- ----- 1.098 RESID 140 (C): 3.088 -0.024 ----- ----- ----- 0.332 RESID 141 (I): 0.785 -0.172 ----- ----- ----- 0.756 RESID 142 (T): 0.630 -0.269 ----- ----- ----- 0.088 RESID 143 (S): -0.622 -0.084 ----- ----- ----- 0.085 RESID 144 (T): -6.080 -0.321 ----- ----- ----- -0.984 RESID 145 (D): -4.679 -0.295 ----- ----- ----- -0.065 RESID 146 (P): ----- -0.730 ----- ----- ----- ----- RESID 147 (V): -4.397 -0.610 ----- ----- ----- -0.940 RESID 148 (L): -13.344 -0.219 ----- ----- ----- -1.546 RESID 149 (S): -3.585 -0.218 ----- ----- ----- -0.402 RESID 150 (A): -2.246 -0.241 ----- ----- ----- 0.193 RESID 151 (L): -0.032 -0.124 ----- ----- ----- 0.226 RESID 152 (I): 0.969 -0.288 ----- ----- ----- 0.713 RESID 153 (V): -3.043 -0.434 ----- ----- ----- 0.109 DATA CS_STAT_INFO N RMS: 3.865 ppm Count: 26 Average Difference: 1.452 +/- 3.653 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 28 Average Difference: 0.234 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 26 Average Difference: -0.056 +/- 0.620 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 120.839 -3.759 RESID 126 (F): HA 4.554 4.554 4.350 0.204 RESID 126 (F): H 7.819 7.819 8.568 -0.749 RESID 128 (Q): N 116.366 116.366 125.502 -9.136 RESID 128 (Q): HA 4.012 4.012 4.166 -0.154 RESID 128 (Q): H 8.235 8.235 8.635 -0.400 RESID 129 (I): N 119.030 119.030 118.969 0.061 RESID 129 (I): HA 3.697 3.697 4.046 -0.349 RESID 129 (I): H 7.979 7.979 8.382 -0.403 RESID 130 (N): N 117.862 117.862 119.325 -1.463 RESID 130 (N): HA 4.369 4.369 4.474 -0.105 RESID 130 (N): H 7.947 7.947 8.286 -0.339 RESID 131 (F): N 121.264 121.264 120.306 0.958 RESID 131 (F): HA 4.192 4.192 4.173 0.019 RESID 131 (F): H 8.191 8.191 7.582 0.609 RESID 132 (L): N 119.136 119.136 117.912 1.224 RESID 132 (L): HA 3.817 3.817 4.061 -0.244 RESID 132 (L): H 8.133 8.133 8.315 -0.182 RESID 133 (G): N 104.775 104.775 105.783 -1.008 RESID 133 (G): H 8.552 8.552 7.898 0.654 RESID 134 (S): N 117.180 117.180 118.600 -1.420 RESID 134 (S): HA 4.000 4.000 4.267 -0.267 RESID 134 (S): H 7.894 7.894 8.302 -0.408 RESID 135 (L): N 122.747 122.747 122.769 -0.022 RESID 135 (L): HA 3.827 3.827 4.037 -0.210 RESID 135 (L): H 7.617 7.617 7.418 0.199 RESID 136 (L): N 119.737 119.737 120.136 -0.399 RESID 136 (L): HA 3.984 3.984 3.983 0.001 RESID 136 (L): H 7.906 7.906 7.334 0.572 RESID 137 (I): N 119.485 119.485 118.391 1.094 RESID 137 (I): HA 3.507 3.507 3.605 -0.098 RESID 137 (I): H 8.116 8.116 7.852 0.264 RESID 138 (A): N 121.294 121.294 122.618 -1.324 RESID 138 (A): HA 3.911 3.911 3.962 -0.051 RESID 138 (A): H 8.315 8.315 8.444 -0.130 RESID 139 (G): N 108.074 108.074 106.070 2.004 RESID 139 (G): H 8.742 8.742 8.104 0.638 RESID 140 (C): N 122.305 122.305 120.262 2.043 RESID 140 (C): HA 4.055 4.055 4.197 -0.142 RESID 140 (C): H 8.335 8.335 7.296 1.039 RESID 141 (I): N 119.790 119.790 119.871 -0.081 RESID 141 (I): HA 3.606 3.606 3.727 -0.121 RESID 141 (I): H 8.434 8.434 8.355 0.079 RESID 142 (T): N 113.881 113.881 111.901 1.980 RESID 142 (T): HA 3.826 3.826 4.120 -0.294 RESID 142 (T): H 8.135 8.135 8.247 -0.112 RESID 143 (S): N 113.341 113.341 114.820 -1.479 RESID 143 (S): HA 4.186 4.186 4.464 -0.278 RESID 143 (S): H 7.645 7.645 7.887 -0.242 RESID 144 (T): N 109.909 109.909 114.948 -5.039 RESID 144 (T): HA 4.195 4.195 4.656 -0.461 RESID 144 (T): H 7.345 7.345 8.484 -1.139 RESID 145 (D): N 117.909 117.909 123.566 -5.657 RESID 145 (D): HA 4.820 4.820 4.785 0.035 RESID 145 (D): H 7.881 7.881 8.003 -0.122 RESID 146 (P): HA 3.766 3.766 4.497 -0.731 RESID 147 (V): N 115.698 115.698 114.990 0.708 RESID 147 (V): HA 3.568 3.568 4.193 -0.625 RESID 147 (V): H 7.202 7.202 7.502 -0.300 RESID 148 (L): N 117.872 117.872 120.820 -2.948 RESID 148 (L): HA 3.957 3.957 4.453 -0.496 RESID 148 (L): H 7.253 7.253 8.191 -0.938 RESID 149 (S): N 112.219 112.219 115.778 -3.559 RESID 149 (S): HA 3.933 3.933 4.079 -0.146 RESID 149 (S): H 7.914 7.914 8.298 -0.384 RESID 150 (A): N 122.208 122.208 122.878 -0.670 RESID 150 (A): HA 3.905 3.905 4.173 -0.268 RESID 150 (A): H 7.695 7.695 7.722 -0.027 RESID 151 (L): N 117.368 117.368 116.778 0.590 RESID 151 (L): HA 3.943 3.943 4.126 -0.183 RESID 151 (L): H 7.743 7.743 7.230 0.513 RESID 152 (I): N 117.389 117.389 118.501 -1.112 RESID 152 (I): HA 3.634 3.634 3.907 -0.273 RESID 152 (I): H 7.861 7.861 7.437 0.424 RESID 153 (V): N 117.297 117.297 118.570 -1.273 RESID 153 (V): HA 3.666 3.666 4.225 -0.559 RESID 153 (V): H 8.052 8.052 7.557 0.495 N HA C CA CB H RESID 128 (Q): -9.136 -0.154 ----- ----- ----- -0.400 RESID 129 (I): 0.061 -0.349 ----- ----- ----- -0.403 RESID 130 (N): -1.463 -0.105 ----- ----- ----- -0.339 RESID 131 (F): 0.958 0.019 ----- ----- ----- 0.609 RESID 132 (L): 1.224 -0.244 ----- ----- ----- -0.182 RESID 133 (G): -1.008 ----- ----- ----- ----- 0.654 RESID 134 (S): -1.420 -0.267 ----- ----- ----- -0.408 RESID 135 (L): -0.022 -0.210 ----- ----- ----- 0.199 RESID 136 (L): -0.399 0.001 ----- ----- ----- 0.572 RESID 137 (I): 1.094 -0.098 ----- ----- ----- 0.264 RESID 138 (A): -1.324 -0.051 ----- ----- ----- -0.130 RESID 139 (G): 2.004 ----- ----- ----- ----- 0.638 RESID 140 (C): 2.043 -0.142 ----- ----- ----- 1.039 RESID 141 (I): -0.081 -0.121 ----- ----- ----- 0.079 RESID 142 (T): 1.980 -0.294 ----- ----- ----- -0.112 RESID 143 (S): -1.479 -0.278 ----- ----- ----- -0.242 RESID 144 (T): -5.039 -0.461 ----- ----- ----- -1.139 RESID 145 (D): -5.657 0.035 ----- ----- ----- -0.122 RESID 146 (P): ----- -0.731 ----- ----- ----- ----- RESID 147 (V): 0.708 -0.625 ----- ----- ----- -0.300 RESID 148 (L): -2.948 -0.496 ----- ----- ----- -0.938 RESID 149 (S): -3.559 -0.146 ----- ----- ----- -0.384 RESID 150 (A): -0.670 -0.268 ----- ----- ----- -0.027 RESID 151 (L): 0.590 -0.183 ----- ----- ----- 0.513 RESID 152 (I): -1.112 -0.273 ----- ----- ----- 0.424 RESID 153 (V): -1.273 -0.559 ----- ----- ----- 0.495 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 26 Average Difference: 1.142 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 28 Average Difference: 0.194 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 26 Average Difference: 0.015 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 118.099 -1.019 RESID 126 (F): HA 4.554 4.554 4.313 0.241 RESID 126 (F): H 7.819 7.819 7.621 0.198 RESID 128 (Q): N 116.366 116.366 117.853 -1.487 RESID 128 (Q): HA 4.012 4.012 4.160 -0.148 RESID 128 (Q): H 8.235 8.235 8.627 -0.392 RESID 129 (I): N 119.030 119.030 120.488 -1.458 RESID 129 (I): HA 3.697 3.697 4.006 -0.309 RESID 129 (I): H 7.979 7.979 7.609 0.370 RESID 130 (N): N 117.862 117.862 118.126 -0.264 RESID 130 (N): HA 4.369 4.369 4.528 -0.159 RESID 130 (N): H 7.947 7.947 8.629 -0.682 RESID 131 (F): N 121.264 121.264 120.089 1.175 RESID 131 (F): HA 4.192 4.192 4.337 -0.145 RESID 131 (F): H 8.191 8.191 8.394 -0.203 RESID 132 (L): N 119.136 119.136 120.776 -1.640 RESID 132 (L): HA 3.817 3.817 4.476 -0.659 RESID 132 (L): H 8.133 8.133 7.705 0.428 RESID 133 (G): N 104.775 104.775 108.141 -3.366 RESID 133 (G): H 8.552 8.552 8.292 0.260 RESID 134 (S): N 117.180 117.180 116.449 0.731 RESID 134 (S): HA 4.000 4.000 4.320 -0.320 RESID 134 (S): H 7.894 7.894 7.585 0.309 RESID 135 (L): N 122.747 122.747 123.180 -0.433 RESID 135 (L): HA 3.827 3.827 4.037 -0.210 RESID 135 (L): H 7.617 7.617 8.503 -0.886 RESID 136 (L): N 119.737 119.737 121.178 -1.441 RESID 136 (L): HA 3.984 3.984 4.056 -0.072 RESID 136 (L): H 7.906 7.906 7.611 0.295 RESID 137 (I): N 119.485 119.485 119.811 -0.326 RESID 137 (I): HA 3.507 3.507 3.753 -0.246 RESID 137 (I): H 8.116 8.116 7.727 0.389 RESID 138 (A): N 121.294 121.294 122.512 -1.218 RESID 138 (A): HA 3.911 3.911 4.006 -0.095 RESID 138 (A): H 8.315 8.315 7.995 0.320 RESID 139 (G): N 108.074 108.074 106.813 1.261 RESID 139 (G): H 8.742 8.742 7.825 0.917 RESID 140 (C): N 122.305 122.305 119.839 2.466 RESID 140 (C): HA 4.055 4.055 4.105 -0.050 RESID 140 (C): H 8.335 8.335 7.747 0.588 RESID 141 (I): N 119.790 119.790 120.633 -0.843 RESID 141 (I): HA 3.606 3.606 3.827 -0.221 RESID 141 (I): H 8.434 8.434 7.945 0.489 RESID 142 (T): N 113.881 113.881 114.945 -1.064 RESID 142 (T): HA 3.826 3.826 4.019 -0.193 RESID 142 (T): H 8.135 8.135 8.146 -0.011 RESID 143 (S): N 113.341 113.341 117.543 -4.202 RESID 143 (S): HA 4.186 4.186 4.265 -0.079 RESID 143 (S): H 7.645 7.645 7.487 0.158 RESID 144 (T): N 109.909 109.909 115.701 -5.792 RESID 144 (T): HA 4.195 4.195 4.014 0.181 RESID 144 (T): H 7.345 7.345 8.314 -0.969 RESID 145 (D): N 117.909 117.909 124.277 -6.368 RESID 145 (D): HA 4.820 4.820 4.697 0.123 RESID 145 (D): H 7.881 7.881 8.721 -0.840 RESID 146 (P): HA 3.766 3.766 4.633 -0.867 RESID 147 (V): N 115.698 115.698 117.264 -1.566 RESID 147 (V): HA 3.568 3.568 3.945 -0.377 RESID 147 (V): H 7.202 7.202 8.004 -0.802 RESID 148 (L): N 117.872 117.872 129.054 -11.182 RESID 148 (L): HA 3.957 3.957 4.169 -0.212 RESID 148 (L): H 7.253 7.253 8.585 -1.332 RESID 149 (S): N 112.219 112.219 115.967 -3.748 RESID 149 (S): HA 3.933 3.933 4.153 -0.220 RESID 149 (S): H 7.914 7.914 8.502 -0.588 RESID 150 (A): N 122.208 122.208 123.130 -0.922 RESID 150 (A): HA 3.905 3.905 4.139 -0.234 RESID 150 (A): H 7.695 7.695 7.377 0.318 RESID 151 (L): N 117.368 117.368 118.628 -1.260 RESID 151 (L): HA 3.943 3.943 4.132 -0.189 RESID 151 (L): H 7.743 7.743 7.769 -0.026 RESID 152 (I): N 117.389 117.389 117.979 -0.590 RESID 152 (I): HA 3.634 3.634 3.867 -0.233 RESID 152 (I): H 7.861 7.861 7.167 0.694 RESID 153 (V): N 117.297 117.297 121.112 -3.815 RESID 153 (V): HA 3.666 3.666 3.845 -0.179 RESID 153 (V): H 8.052 8.052 7.515 0.537 N HA C CA CB H RESID 128 (Q): -1.487 -0.148 ----- ----- ----- -0.392 RESID 129 (I): -1.458 -0.309 ----- ----- ----- 0.370 RESID 130 (N): -0.264 -0.159 ----- ----- ----- -0.682 RESID 131 (F): 1.175 -0.145 ----- ----- ----- -0.203 RESID 132 (L): -1.640 -0.659 ----- ----- ----- 0.428 RESID 133 (G): -3.366 ----- ----- ----- ----- 0.260 RESID 134 (S): 0.731 -0.320 ----- ----- ----- 0.309 RESID 135 (L): -0.433 -0.210 ----- ----- ----- -0.886 RESID 136 (L): -1.441 -0.072 ----- ----- ----- 0.295 RESID 137 (I): -0.326 -0.246 ----- ----- ----- 0.389 RESID 138 (A): -1.218 -0.095 ----- ----- ----- 0.320 RESID 139 (G): 1.261 ----- ----- ----- ----- 0.917 RESID 140 (C): 2.466 -0.050 ----- ----- ----- 0.588 RESID 141 (I): -0.843 -0.221 ----- ----- ----- 0.489 RESID 142 (T): -1.064 -0.193 ----- ----- ----- -0.011 RESID 143 (S): -4.202 -0.079 ----- ----- ----- 0.158 RESID 144 (T): -5.792 0.181 ----- ----- ----- -0.969 RESID 145 (D): -6.368 0.123 ----- ----- ----- -0.840 RESID 146 (P): ----- -0.867 ----- ----- ----- ----- RESID 147 (V): -1.566 -0.377 ----- ----- ----- -0.802 RESID 148 (L): -11.182 -0.212 ----- ----- ----- -1.332 RESID 149 (S): -3.748 -0.220 ----- ----- ----- -0.588 RESID 150 (A): -0.922 -0.234 ----- ----- ----- 0.318 RESID 151 (L): -1.260 -0.189 ----- ----- ----- -0.026 RESID 152 (I): -0.590 -0.233 ----- ----- ----- 0.694 RESID 153 (V): -3.815 -0.179 ----- ----- ----- 0.537 DATA CS_STAT_INFO N RMS: 3.313 ppm Count: 26 Average Difference: 1.860 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 28 Average Difference: 0.149 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 26 Average Difference: 0.018 +/- 0.601 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.162 -2.082 RESID 126 (F): HA 4.554 4.554 4.736 -0.182 RESID 126 (F): H 7.819 7.819 7.850 -0.031 RESID 128 (Q): N 116.366 116.366 118.593 -2.227 RESID 128 (Q): HA 4.012 4.012 4.076 -0.064 RESID 128 (Q): H 8.235 8.235 8.331 -0.096 RESID 129 (I): N 119.030 119.030 121.536 -2.506 RESID 129 (I): HA 3.697 3.697 4.261 -0.564 RESID 129 (I): H 7.979 7.979 7.991 -0.012 RESID 130 (N): N 117.862 117.862 126.857 -8.995 RESID 130 (N): HA 4.369 4.369 4.403 -0.034 RESID 130 (N): H 7.947 7.947 8.274 -0.327 RESID 131 (F): N 121.264 121.264 120.681 0.583 RESID 131 (F): HA 4.192 4.192 4.205 -0.013 RESID 131 (F): H 8.191 8.191 7.943 0.248 RESID 132 (L): N 119.136 119.136 119.620 -0.484 RESID 132 (L): HA 3.817 3.817 3.993 -0.176 RESID 132 (L): H 8.133 8.133 8.132 0.001 RESID 133 (G): N 104.775 104.775 104.392 0.383 RESID 133 (G): H 8.552 8.552 8.229 0.323 RESID 134 (S): N 117.180 117.180 118.267 -1.087 RESID 134 (S): HA 4.000 4.000 4.197 -0.197 RESID 134 (S): H 7.894 7.894 7.569 0.325 RESID 135 (L): N 122.747 122.747 123.126 -0.379 RESID 135 (L): HA 3.827 3.827 4.146 -0.319 RESID 135 (L): H 7.617 7.617 7.720 -0.103 RESID 136 (L): N 119.737 119.737 120.876 -1.139 RESID 136 (L): HA 3.984 3.984 3.977 0.007 RESID 136 (L): H 7.906 7.906 7.796 0.110 RESID 137 (I): N 119.485 119.485 118.749 0.736 RESID 137 (I): HA 3.507 3.507 3.763 -0.256 RESID 137 (I): H 8.116 8.116 7.780 0.336 RESID 138 (A): N 121.294 121.294 122.039 -0.745 RESID 138 (A): HA 3.911 3.911 4.091 -0.180 RESID 138 (A): H 8.315 8.315 7.823 0.492 RESID 139 (G): N 108.074 108.074 105.567 2.507 RESID 139 (G): H 8.742 8.742 7.731 1.011 RESID 140 (C): N 122.305 122.305 119.836 2.469 RESID 140 (C): HA 4.055 4.055 4.286 -0.231 RESID 140 (C): H 8.335 8.335 8.242 0.093 RESID 141 (I): N 119.790 119.790 120.879 -1.089 RESID 141 (I): HA 3.606 3.606 3.936 -0.330 RESID 141 (I): H 8.434 8.434 7.595 0.839 RESID 142 (T): N 113.881 113.881 114.676 -0.795 RESID 142 (T): HA 3.826 3.826 4.122 -0.296 RESID 142 (T): H 8.135 8.135 7.776 0.359 RESID 143 (S): N 113.341 113.341 116.006 -2.665 RESID 143 (S): HA 4.186 4.186 4.663 -0.477 RESID 143 (S): H 7.645 7.645 7.501 0.144 RESID 144 (T): N 109.909 109.909 112.983 -3.074 RESID 144 (T): HA 4.195 4.195 4.053 0.142 RESID 144 (T): H 7.345 7.345 8.226 -0.881 RESID 145 (D): N 117.909 117.909 124.566 -6.657 RESID 145 (D): HA 4.820 4.820 4.670 0.150 RESID 145 (D): H 7.881 7.881 8.445 -0.564 RESID 146 (P): HA 3.766 3.766 4.485 -0.719 RESID 147 (V): N 115.698 115.698 118.655 -2.957 RESID 147 (V): HA 3.568 3.568 4.066 -0.498 RESID 147 (V): H 7.202 7.202 8.276 -1.074 RESID 148 (L): N 117.872 117.872 121.901 -4.029 RESID 148 (L): HA 3.957 3.957 4.095 -0.138 RESID 148 (L): H 7.253 7.253 7.984 -0.731 RESID 149 (S): N 112.219 112.219 115.198 -2.979 RESID 149 (S): HA 3.933 3.933 4.039 -0.106 RESID 149 (S): H 7.914 7.914 8.116 -0.202 RESID 150 (A): N 122.208 122.208 123.302 -1.094 RESID 150 (A): HA 3.905 3.905 4.165 -0.260 RESID 150 (A): H 7.695 7.695 8.366 -0.671 RESID 151 (L): N 117.368 117.368 118.769 -1.401 RESID 151 (L): HA 3.943 3.943 4.122 -0.178 RESID 151 (L): H 7.743 7.743 7.197 0.546 RESID 152 (I): N 117.389 117.389 116.207 1.182 RESID 152 (I): HA 3.634 3.634 3.824 -0.190 RESID 152 (I): H 7.861 7.861 7.981 -0.120 RESID 153 (V): N 117.297 117.297 116.358 0.939 RESID 153 (V): HA 3.666 3.666 3.692 -0.026 RESID 153 (V): H 8.052 8.052 7.728 0.324 N HA C CA CB H RESID 128 (Q): -2.227 -0.064 ----- ----- ----- -0.096 RESID 129 (I): -2.506 -0.564 ----- ----- ----- -0.012 RESID 130 (N): -8.995 -0.034 ----- ----- ----- -0.327 RESID 131 (F): 0.583 -0.013 ----- ----- ----- 0.248 RESID 132 (L): -0.484 -0.176 ----- ----- ----- 0.001 RESID 133 (G): 0.383 ----- ----- ----- ----- 0.323 RESID 134 (S): -1.087 -0.197 ----- ----- ----- 0.325 RESID 135 (L): -0.379 -0.319 ----- ----- ----- -0.103 RESID 136 (L): -1.139 0.007 ----- ----- ----- 0.110 RESID 137 (I): 0.736 -0.256 ----- ----- ----- 0.336 RESID 138 (A): -0.745 -0.180 ----- ----- ----- 0.492 RESID 139 (G): 2.507 ----- ----- ----- ----- 1.011 RESID 140 (C): 2.469 -0.231 ----- ----- ----- 0.093 RESID 141 (I): -1.089 -0.330 ----- ----- ----- 0.839 RESID 142 (T): -0.795 -0.296 ----- ----- ----- 0.359 RESID 143 (S): -2.665 -0.477 ----- ----- ----- 0.144 RESID 144 (T): -3.074 0.142 ----- ----- ----- -0.881 RESID 145 (D): -6.657 0.150 ----- ----- ----- -0.564 RESID 146 (P): ----- -0.719 ----- ----- ----- ----- RESID 147 (V): -2.957 -0.498 ----- ----- ----- -1.074 RESID 148 (L): -4.029 -0.138 ----- ----- ----- -0.731 RESID 149 (S): -2.979 -0.106 ----- ----- ----- -0.202 RESID 150 (A): -1.094 -0.260 ----- ----- ----- -0.671 RESID 151 (L): -1.401 -0.178 ----- ----- ----- 0.546 RESID 152 (I): 1.182 -0.190 ----- ----- ----- -0.120 RESID 153 (V): 0.939 -0.026 ----- ----- ----- 0.324 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 26 Average Difference: 1.446 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 28 Average Difference: 0.180 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 26 Average Difference: -0.013 +/- 0.504 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.522 -2.442 RESID 126 (F): HA 4.554 4.554 4.624 -0.070 RESID 126 (F): H 7.819 7.819 8.506 -0.687 RESID 128 (Q): N 116.366 116.366 118.552 -2.186 RESID 128 (Q): HA 4.012 4.012 4.108 -0.096 RESID 128 (Q): H 8.235 8.235 8.693 -0.458 RESID 129 (I): N 119.030 119.030 119.944 -0.914 RESID 129 (I): HA 3.697 3.697 3.681 0.016 RESID 129 (I): H 7.979 7.979 8.111 -0.132 RESID 130 (N): N 117.862 117.862 117.980 -0.118 RESID 130 (N): HA 4.369 4.369 4.470 -0.101 RESID 130 (N): H 7.947 7.947 7.873 0.074 RESID 131 (F): N 121.264 121.264 120.417 0.847 RESID 131 (F): HA 4.192 4.192 4.257 -0.065 RESID 131 (F): H 8.191 8.191 7.947 0.244 RESID 132 (L): N 119.136 119.136 119.954 -0.818 RESID 132 (L): HA 3.817 3.817 4.061 -0.244 RESID 132 (L): H 8.133 8.133 7.566 0.567 RESID 133 (G): N 104.775 104.775 103.812 0.963 RESID 133 (G): H 8.552 8.552 7.881 0.671 RESID 134 (S): N 117.180 117.180 116.628 0.552 RESID 134 (S): HA 4.000 4.000 4.227 -0.227 RESID 134 (S): H 7.894 7.894 7.420 0.474 RESID 135 (L): N 122.747 122.747 121.587 1.160 RESID 135 (L): HA 3.827 3.827 4.204 -0.377 RESID 135 (L): H 7.617 7.617 7.484 0.133 RESID 136 (L): N 119.737 119.737 120.455 -0.718 RESID 136 (L): HA 3.984 3.984 4.016 -0.032 RESID 136 (L): H 7.906 7.906 7.409 0.497 RESID 137 (I): N 119.485 119.485 115.961 3.524 RESID 137 (I): HA 3.507 3.507 3.804 -0.297 RESID 137 (I): H 8.116 8.116 7.485 0.631 RESID 138 (A): N 121.294 121.294 123.304 -2.010 RESID 138 (A): HA 3.911 3.911 4.055 -0.144 RESID 138 (A): H 8.315 8.315 8.095 0.220 RESID 139 (G): N 108.074 108.074 107.234 0.840 RESID 139 (G): H 8.742 8.742 7.894 0.848 RESID 140 (C): N 122.305 122.305 119.102 3.203 RESID 140 (C): HA 4.055 4.055 4.178 -0.123 RESID 140 (C): H 8.335 8.335 8.062 0.273 RESID 141 (I): N 119.790 119.790 122.410 -2.620 RESID 141 (I): HA 3.606 3.606 3.790 -0.184 RESID 141 (I): H 8.434 8.434 8.671 -0.237 RESID 142 (T): N 113.881 113.881 112.049 1.832 RESID 142 (T): HA 3.826 3.826 4.094 -0.268 RESID 142 (T): H 8.135 8.135 7.619 0.516 RESID 143 (S): N 113.341 113.341 117.640 -4.299 RESID 143 (S): HA 4.186 4.186 4.182 0.004 RESID 143 (S): H 7.645 7.645 8.010 -0.365 RESID 144 (T): N 109.909 109.909 111.508 -1.599 RESID 144 (T): HA 4.195 4.195 4.497 -0.302 RESID 144 (T): H 7.345 7.345 8.390 -1.045 RESID 145 (D): N 117.909 117.909 122.177 -4.268 RESID 145 (D): HA 4.820 4.820 5.090 -0.270 RESID 145 (D): H 7.881 7.881 8.461 -0.580 RESID 146 (P): HA 3.766 3.766 4.500 -0.734 RESID 147 (V): N 115.698 115.698 120.601 -4.903 RESID 147 (V): HA 3.568 3.568 3.908 -0.340 RESID 147 (V): H 7.202 7.202 8.174 -0.972 RESID 148 (L): N 117.872 117.872 128.786 -10.914 RESID 148 (L): HA 3.957 3.957 4.317 -0.360 RESID 148 (L): H 7.253 7.253 8.169 -0.916 RESID 149 (S): N 112.219 112.219 116.489 -4.270 RESID 149 (S): HA 3.933 3.933 4.166 -0.233 RESID 149 (S): H 7.914 7.914 8.284 -0.370 RESID 150 (A): N 122.208 122.208 124.234 -2.026 RESID 150 (A): HA 3.905 3.905 4.175 -0.270 RESID 150 (A): H 7.695 7.695 7.552 0.143 RESID 151 (L): N 117.368 117.368 118.272 -0.904 RESID 151 (L): HA 3.943 3.943 4.126 -0.183 RESID 151 (L): H 7.743 7.743 7.747 -0.004 RESID 152 (I): N 117.389 117.389 117.950 -0.561 RESID 152 (I): HA 3.634 3.634 3.826 -0.192 RESID 152 (I): H 7.861 7.861 7.158 0.703 RESID 153 (V): N 117.297 117.297 116.917 0.380 RESID 153 (V): HA 3.666 3.666 3.859 -0.193 RESID 153 (V): H 8.052 8.052 7.595 0.457 N HA C CA CB H RESID 128 (Q): -2.186 -0.096 ----- ----- ----- -0.458 RESID 129 (I): -0.914 0.016 ----- ----- ----- -0.132 RESID 130 (N): -0.118 -0.101 ----- ----- ----- 0.074 RESID 131 (F): 0.847 -0.065 ----- ----- ----- 0.244 RESID 132 (L): -0.818 -0.244 ----- ----- ----- 0.567 RESID 133 (G): 0.963 ----- ----- ----- ----- 0.671 RESID 134 (S): 0.552 -0.227 ----- ----- ----- 0.474 RESID 135 (L): 1.160 -0.377 ----- ----- ----- 0.133 RESID 136 (L): -0.718 -0.032 ----- ----- ----- 0.497 RESID 137 (I): 3.524 -0.297 ----- ----- ----- 0.631 RESID 138 (A): -2.010 -0.144 ----- ----- ----- 0.220 RESID 139 (G): 0.840 ----- ----- ----- ----- 0.848 RESID 140 (C): 3.203 -0.123 ----- ----- ----- 0.273 RESID 141 (I): -2.620 -0.184 ----- ----- ----- -0.237 RESID 142 (T): 1.832 -0.268 ----- ----- ----- 0.516 RESID 143 (S): -4.299 0.004 ----- ----- ----- -0.365 RESID 144 (T): -1.599 -0.302 ----- ----- ----- -1.045 RESID 145 (D): -4.268 -0.270 ----- ----- ----- -0.580 RESID 146 (P): ----- -0.734 ----- ----- ----- ----- RESID 147 (V): -4.903 -0.340 ----- ----- ----- -0.972 RESID 148 (L): -10.914 -0.360 ----- ----- ----- -0.916 RESID 149 (S): -4.270 -0.233 ----- ----- ----- -0.370 RESID 150 (A): -2.026 -0.270 ----- ----- ----- 0.143 RESID 151 (L): -0.904 -0.183 ----- ----- ----- -0.004 RESID 152 (I): -0.561 -0.192 ----- ----- ----- 0.703 RESID 153 (V): 0.380 -0.193 ----- ----- ----- 0.457 DATA CS_STAT_INFO N RMS: 3.161 ppm Count: 26 Average Difference: 1.241 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 28 Average Difference: 0.177 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 26 Average Difference: -0.026 +/- 0.558 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.140 -2.060 RESID 126 (F): HA 4.554 4.554 4.940 -0.386 RESID 126 (F): H 7.819 7.819 7.122 0.697 RESID 128 (Q): N 116.366 116.366 122.701 -6.335 RESID 128 (Q): HA 4.012 4.012 4.253 -0.241 RESID 128 (Q): H 8.235 8.235 8.547 -0.312 RESID 129 (I): N 119.030 119.030 123.075 -4.045 RESID 129 (I): HA 3.697 3.697 3.954 -0.257 RESID 129 (I): H 7.979 7.979 7.964 0.015 RESID 130 (N): N 117.862 117.862 128.025 -10.163 RESID 130 (N): HA 4.369 4.369 4.480 -0.111 RESID 130 (N): H 7.947 7.947 8.832 -0.885 RESID 131 (F): N 121.264 121.264 119.951 1.313 RESID 131 (F): HA 4.192 4.192 4.228 -0.036 RESID 131 (F): H 8.191 8.191 7.970 0.221 RESID 132 (L): N 119.136 119.136 120.143 -1.007 RESID 132 (L): HA 3.817 3.817 4.142 -0.325 RESID 132 (L): H 8.133 8.133 8.246 -0.114 RESID 133 (G): N 104.775 104.775 105.669 -0.894 RESID 133 (G): H 8.552 8.552 8.061 0.491 RESID 134 (S): N 117.180 117.180 116.532 0.648 RESID 134 (S): HA 4.000 4.000 4.237 -0.237 RESID 134 (S): H 7.894 7.894 7.619 0.275 RESID 135 (L): N 122.747 122.747 123.586 -0.839 RESID 135 (L): HA 3.827 3.827 4.162 -0.335 RESID 135 (L): H 7.617 7.617 7.789 -0.172 RESID 136 (L): N 119.737 119.737 120.544 -0.807 RESID 136 (L): HA 3.984 3.984 4.062 -0.078 RESID 136 (L): H 7.906 7.906 8.170 -0.264 RESID 137 (I): N 119.485 119.485 120.139 -0.654 RESID 137 (I): HA 3.507 3.507 3.755 -0.248 RESID 137 (I): H 8.116 8.116 7.672 0.444 RESID 138 (A): N 121.294 121.294 122.286 -0.992 RESID 138 (A): HA 3.911 3.911 4.079 -0.168 RESID 138 (A): H 8.315 8.315 7.833 0.482 RESID 139 (G): N 108.074 108.074 104.571 3.503 RESID 139 (G): H 8.742 8.742 7.649 1.093 RESID 140 (C): N 122.305 122.305 119.658 2.647 RESID 140 (C): HA 4.055 4.055 4.193 -0.138 RESID 140 (C): H 8.335 8.335 8.024 0.311 RESID 141 (I): N 119.790 119.790 119.780 0.010 RESID 141 (I): HA 3.606 3.606 3.812 -0.206 RESID 141 (I): H 8.434 8.434 7.679 0.755 RESID 142 (T): N 113.881 113.881 115.152 -1.271 RESID 142 (T): HA 3.826 3.826 4.101 -0.275 RESID 142 (T): H 8.135 8.135 7.612 0.523 RESID 143 (S): N 113.341 113.341 113.337 0.004 RESID 143 (S): HA 4.186 4.186 4.498 -0.312 RESID 143 (S): H 7.645 7.645 7.394 0.251 RESID 144 (T): N 109.909 109.909 118.008 -8.099 RESID 144 (T): HA 4.195 4.195 4.440 -0.245 RESID 144 (T): H 7.345 7.345 8.269 -0.924 RESID 145 (D): N 117.909 117.909 126.579 -8.670 RESID 145 (D): HA 4.820 4.820 4.417 0.403 RESID 145 (D): H 7.881 7.881 8.323 -0.442 RESID 146 (P): HA 3.766 3.766 4.292 -0.526 RESID 147 (V): N 115.698 115.698 125.495 -9.797 RESID 147 (V): HA 3.568 3.568 4.071 -0.503 RESID 147 (V): H 7.202 7.202 8.242 -1.040 RESID 148 (L): N 117.872 117.872 129.228 -11.356 RESID 148 (L): HA 3.957 3.957 4.028 -0.071 RESID 148 (L): H 7.253 7.253 8.097 -0.844 RESID 149 (S): N 112.219 112.219 115.132 -2.913 RESID 149 (S): HA 3.933 3.933 4.071 -0.138 RESID 149 (S): H 7.914 7.914 8.304 -0.390 RESID 150 (A): N 122.208 122.208 124.893 -2.685 RESID 150 (A): HA 3.905 3.905 4.307 -0.402 RESID 150 (A): H 7.695 7.695 7.460 0.235 RESID 151 (L): N 117.368 117.368 118.414 -1.046 RESID 151 (L): HA 3.943 3.943 4.066 -0.123 RESID 151 (L): H 7.743 7.743 7.481 0.262 RESID 152 (I): N 117.389 117.389 117.415 -0.026 RESID 152 (I): HA 3.634 3.634 3.907 -0.273 RESID 152 (I): H 7.861 7.861 7.653 0.208 RESID 153 (V): N 117.297 117.297 119.557 -2.260 RESID 153 (V): HA 3.666 3.666 4.177 -0.511 RESID 153 (V): H 8.052 8.052 8.109 -0.057 N HA C CA CB H RESID 128 (Q): -6.335 -0.241 ----- ----- ----- -0.312 RESID 129 (I): -4.045 -0.257 ----- ----- ----- 0.015 RESID 130 (N): -10.163 -0.111 ----- ----- ----- -0.885 RESID 131 (F): 1.313 -0.036 ----- ----- ----- 0.221 RESID 132 (L): -1.007 -0.325 ----- ----- ----- -0.114 RESID 133 (G): -0.894 ----- ----- ----- ----- 0.491 RESID 134 (S): 0.648 -0.237 ----- ----- ----- 0.275 RESID 135 (L): -0.839 -0.335 ----- ----- ----- -0.172 RESID 136 (L): -0.807 -0.078 ----- ----- ----- -0.264 RESID 137 (I): -0.654 -0.248 ----- ----- ----- 0.444 RESID 138 (A): -0.992 -0.168 ----- ----- ----- 0.482 RESID 139 (G): 3.503 ----- ----- ----- ----- 1.093 RESID 140 (C): 2.647 -0.138 ----- ----- ----- 0.311 RESID 141 (I): 0.010 -0.206 ----- ----- ----- 0.755 RESID 142 (T): -1.271 -0.275 ----- ----- ----- 0.523 RESID 143 (S): 0.004 -0.312 ----- ----- ----- 0.251 RESID 144 (T): -8.099 -0.245 ----- ----- ----- -0.924 RESID 145 (D): -8.670 0.403 ----- ----- ----- -0.442 RESID 146 (P): ----- -0.526 ----- ----- ----- ----- RESID 147 (V): -9.797 -0.503 ----- ----- ----- -1.040 RESID 148 (L): -11.356 -0.071 ----- ----- ----- -0.844 RESID 149 (S): -2.913 -0.138 ----- ----- ----- -0.390 RESID 150 (A): -2.685 -0.402 ----- ----- ----- 0.235 RESID 151 (L): -1.046 -0.123 ----- ----- ----- 0.262 RESID 152 (I): -0.026 -0.273 ----- ----- ----- 0.208 RESID 153 (V): -2.260 -0.511 ----- ----- ----- -0.057 DATA CS_STAT_INFO N RMS: 4.720 ppm Count: 26 Average Difference: 2.607 +/- 4.012 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 28 Average Difference: 0.204 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 26 Average Difference: -0.032 +/- 0.552 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 119.909 -2.829 RESID 126 (F): HA 4.554 4.554 4.915 -0.361 RESID 126 (F): H 7.819 7.819 8.193 -0.374 RESID 128 (Q): N 116.366 116.366 116.647 -0.281 RESID 128 (Q): HA 4.012 4.012 4.149 -0.137 RESID 128 (Q): H 8.235 8.235 8.465 -0.230 RESID 129 (I): N 119.030 119.030 120.348 -1.318 RESID 129 (I): HA 3.697 3.697 4.060 -0.363 RESID 129 (I): H 7.979 7.979 8.115 -0.136 RESID 130 (N): N 117.862 117.862 121.674 -3.812 RESID 130 (N): HA 4.369 4.369 4.616 -0.247 RESID 130 (N): H 7.947 7.947 8.702 -0.755 RESID 131 (F): N 121.264 121.264 119.754 1.510 RESID 131 (F): HA 4.192 4.192 4.246 -0.054 RESID 131 (F): H 8.191 8.191 8.012 0.179 RESID 132 (L): N 119.136 119.136 119.260 -0.124 RESID 132 (L): HA 3.817 3.817 4.107 -0.290 RESID 132 (L): H 8.133 8.133 7.638 0.495 RESID 133 (G): N 104.775 104.775 105.033 -0.258 RESID 133 (G): H 8.552 8.552 7.717 0.835 RESID 134 (S): N 117.180 117.180 116.407 0.773 RESID 134 (S): HA 4.000 4.000 4.237 -0.237 RESID 134 (S): H 7.894 7.894 7.647 0.247 RESID 135 (L): N 122.747 122.747 121.377 1.370 RESID 135 (L): HA 3.827 3.827 4.164 -0.337 RESID 135 (L): H 7.617 7.617 7.506 0.111 RESID 136 (L): N 119.737 119.737 119.240 0.497 RESID 136 (L): HA 3.984 3.984 3.967 0.017 RESID 136 (L): H 7.906 7.906 7.383 0.523 RESID 137 (I): N 119.485 119.485 118.387 1.098 RESID 137 (I): HA 3.507 3.507 3.708 -0.201 RESID 137 (I): H 8.116 8.116 7.388 0.728 RESID 138 (A): N 121.294 121.294 121.848 -0.554 RESID 138 (A): HA 3.911 3.911 4.008 -0.097 RESID 138 (A): H 8.315 8.315 7.924 0.391 RESID 139 (G): N 108.074 108.074 104.147 3.927 RESID 139 (G): H 8.742 8.742 7.423 1.319 RESID 140 (C): N 122.305 122.305 121.282 1.023 RESID 140 (C): HA 4.055 4.055 4.206 -0.151 RESID 140 (C): H 8.335 8.335 8.014 0.321 RESID 141 (I): N 119.790 119.790 120.783 -0.993 RESID 141 (I): HA 3.606 3.606 3.923 -0.317 RESID 141 (I): H 8.434 8.434 7.931 0.503 RESID 142 (T): N 113.881 113.881 112.522 1.359 RESID 142 (T): HA 3.826 3.826 4.100 -0.274 RESID 142 (T): H 8.135 8.135 7.684 0.451 RESID 143 (S): N 113.341 113.341 117.298 -3.957 RESID 143 (S): HA 4.186 4.186 4.402 -0.216 RESID 143 (S): H 7.645 7.645 7.765 -0.120 RESID 144 (T): N 109.909 109.909 116.158 -6.249 RESID 144 (T): HA 4.195 4.195 4.452 -0.257 RESID 144 (T): H 7.345 7.345 8.384 -1.039 RESID 145 (D): N 117.909 117.909 121.508 -3.599 RESID 145 (D): HA 4.820 4.820 5.101 -0.281 RESID 145 (D): H 7.881 7.881 8.139 -0.258 RESID 146 (P): HA 3.766 3.766 4.379 -0.613 RESID 147 (V): N 115.698 115.698 117.583 -1.885 RESID 147 (V): HA 3.568 3.568 3.775 -0.207 RESID 147 (V): H 7.202 7.202 8.235 -1.032 RESID 148 (L): N 117.872 117.872 120.991 -3.119 RESID 148 (L): HA 3.957 3.957 4.189 -0.232 RESID 148 (L): H 7.253 7.253 7.664 -0.411 RESID 149 (S): N 112.219 112.219 115.727 -3.508 RESID 149 (S): HA 3.933 3.933 4.126 -0.193 RESID 149 (S): H 7.914 7.914 7.898 0.016 RESID 150 (A): N 122.208 122.208 123.433 -1.225 RESID 150 (A): HA 3.905 3.905 4.131 -0.226 RESID 150 (A): H 7.695 7.695 7.922 -0.227 RESID 151 (L): N 117.368 117.368 119.186 -1.818 RESID 151 (L): HA 3.943 3.943 4.002 -0.059 RESID 151 (L): H 7.743 7.743 8.074 -0.331 RESID 152 (I): N 117.389 117.389 116.383 1.006 RESID 152 (I): HA 3.634 3.634 3.949 -0.315 RESID 152 (I): H 7.861 7.861 7.687 0.174 RESID 153 (V): N 117.297 117.297 116.686 0.611 RESID 153 (V): HA 3.666 3.666 3.731 -0.065 RESID 153 (V): H 8.052 8.052 7.912 0.140 N HA C CA CB H RESID 128 (Q): -0.281 -0.137 ----- ----- ----- -0.230 RESID 129 (I): -1.318 -0.363 ----- ----- ----- -0.136 RESID 130 (N): -3.812 -0.247 ----- ----- ----- -0.755 RESID 131 (F): 1.510 -0.054 ----- ----- ----- 0.179 RESID 132 (L): -0.124 -0.290 ----- ----- ----- 0.495 RESID 133 (G): -0.258 ----- ----- ----- ----- 0.835 RESID 134 (S): 0.773 -0.237 ----- ----- ----- 0.247 RESID 135 (L): 1.370 -0.337 ----- ----- ----- 0.111 RESID 136 (L): 0.497 0.017 ----- ----- ----- 0.523 RESID 137 (I): 1.098 -0.201 ----- ----- ----- 0.728 RESID 138 (A): -0.554 -0.097 ----- ----- ----- 0.391 RESID 139 (G): 3.927 ----- ----- ----- ----- 1.319 RESID 140 (C): 1.023 -0.151 ----- ----- ----- 0.321 RESID 141 (I): -0.993 -0.317 ----- ----- ----- 0.503 RESID 142 (T): 1.359 -0.274 ----- ----- ----- 0.451 RESID 143 (S): -3.957 -0.216 ----- ----- ----- -0.120 RESID 144 (T): -6.249 -0.257 ----- ----- ----- -1.039 RESID 145 (D): -3.599 -0.281 ----- ----- ----- -0.258 RESID 146 (P): ----- -0.613 ----- ----- ----- ----- RESID 147 (V): -1.885 -0.207 ----- ----- ----- -1.032 RESID 148 (L): -3.119 -0.232 ----- ----- ----- -0.411 RESID 149 (S): -3.508 -0.193 ----- ----- ----- 0.016 RESID 150 (A): -1.225 -0.226 ----- ----- ----- -0.227 RESID 151 (L): -1.818 -0.059 ----- ----- ----- -0.331 RESID 152 (I): 1.006 -0.315 ----- ----- ----- 0.174 RESID 153 (V): 0.611 -0.065 ----- ----- ----- 0.140 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 26 Average Difference: 0.860 +/- 2.284 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 28 Average Difference: 0.222 +/- 0.124 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 26 Average Difference: -0.059 +/- 0.551 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 122.283 -5.203 RESID 126 (F): HA 4.554 4.554 4.310 0.244 RESID 126 (F): H 7.819 7.819 7.979 -0.160 RESID 128 (Q): N 116.366 116.366 121.585 -5.219 RESID 128 (Q): HA 4.012 4.012 3.905 0.107 RESID 128 (Q): H 8.235 8.235 8.462 -0.227 RESID 129 (I): N 119.030 119.030 121.669 -2.639 RESID 129 (I): HA 3.697 3.697 3.865 -0.168 RESID 129 (I): H 7.979 7.979 7.919 0.060 RESID 130 (N): N 117.862 117.862 125.750 -7.888 RESID 130 (N): HA 4.369 4.369 4.445 -0.076 RESID 130 (N): H 7.947 7.947 8.752 -0.805 RESID 131 (F): N 121.264 121.264 121.238 0.026 RESID 131 (F): HA 4.192 4.192 4.238 -0.046 RESID 131 (F): H 8.191 8.191 8.219 -0.028 RESID 132 (L): N 119.136 119.136 118.791 0.345 RESID 132 (L): HA 3.817 3.817 4.061 -0.244 RESID 132 (L): H 8.133 8.133 7.593 0.540 RESID 133 (G): N 104.775 104.775 104.819 -0.044 RESID 133 (G): H 8.552 8.552 7.829 0.723 RESID 134 (S): N 117.180 117.180 118.538 -1.358 RESID 134 (S): HA 4.000 4.000 4.174 -0.174 RESID 134 (S): H 7.894 7.894 7.405 0.489 RESID 135 (L): N 122.747 122.747 122.230 0.517 RESID 135 (L): HA 3.827 3.827 4.052 -0.225 RESID 135 (L): H 7.617 7.617 7.268 0.349 RESID 136 (L): N 119.737 119.737 119.617 0.120 RESID 136 (L): HA 3.984 3.984 3.900 0.085 RESID 136 (L): H 7.906 7.906 7.302 0.604 RESID 137 (I): N 119.485 119.485 117.891 1.594 RESID 137 (I): HA 3.507 3.507 3.681 -0.174 RESID 137 (I): H 8.116 8.116 7.381 0.735 RESID 138 (A): N 121.294 121.294 121.841 -0.547 RESID 138 (A): HA 3.911 3.911 4.039 -0.128 RESID 138 (A): H 8.315 8.315 7.950 0.365 RESID 139 (G): N 108.074 108.074 107.729 0.345 RESID 139 (G): H 8.742 8.742 8.117 0.625 RESID 140 (C): N 122.305 122.305 118.566 3.739 RESID 140 (C): HA 4.055 4.055 4.274 -0.219 RESID 140 (C): H 8.335 8.335 8.048 0.287 RESID 141 (I): N 119.790 119.790 121.644 -1.854 RESID 141 (I): HA 3.606 3.606 3.914 -0.308 RESID 141 (I): H 8.434 8.434 8.374 0.060 RESID 142 (T): N 113.881 113.881 114.986 -1.105 RESID 142 (T): HA 3.826 3.826 4.179 -0.353 RESID 142 (T): H 8.135 8.135 7.566 0.569 RESID 143 (S): N 113.341 113.341 115.045 -1.704 RESID 143 (S): HA 4.186 4.186 4.250 -0.064 RESID 143 (S): H 7.645 7.645 8.515 -0.870 RESID 144 (T): N 109.909 109.909 113.906 -3.997 RESID 144 (T): HA 4.195 4.195 4.414 -0.219 RESID 144 (T): H 7.345 7.345 7.778 -0.433 RESID 145 (D): N 117.909 117.909 122.171 -4.262 RESID 145 (D): HA 4.820 4.820 4.927 -0.107 RESID 145 (D): H 7.881 7.881 7.862 0.019 RESID 146 (P): HA 3.766 3.766 4.460 -0.694 RESID 147 (V): N 115.698 115.698 122.309 -6.611 RESID 147 (V): HA 3.568 3.568 3.954 -0.386 RESID 147 (V): H 7.202 7.202 7.642 -0.440 RESID 148 (L): N 117.872 117.872 122.963 -5.091 RESID 148 (L): HA 3.957 3.957 4.051 -0.094 RESID 148 (L): H 7.253 7.253 8.229 -0.976 RESID 149 (S): N 112.219 112.219 116.492 -4.273 RESID 149 (S): HA 3.933 3.933 4.078 -0.145 RESID 149 (S): H 7.914 7.914 8.395 -0.481 RESID 150 (A): N 122.208 122.208 123.302 -1.094 RESID 150 (A): HA 3.905 3.905 4.176 -0.271 RESID 150 (A): H 7.695 7.695 7.559 0.136 RESID 151 (L): N 117.368 117.368 119.286 -1.918 RESID 151 (L): HA 3.943 3.943 4.047 -0.104 RESID 151 (L): H 7.743 7.743 7.549 0.194 RESID 152 (I): N 117.389 117.389 116.334 1.055 RESID 152 (I): HA 3.634 3.634 3.906 -0.272 RESID 152 (I): H 7.861 7.861 7.291 0.570 RESID 153 (V): N 117.297 117.297 121.058 -3.761 RESID 153 (V): HA 3.666 3.666 3.912 -0.246 RESID 153 (V): H 8.052 8.052 7.852 0.200 N HA C CA CB H RESID 128 (Q): -5.219 0.107 ----- ----- ----- -0.227 RESID 129 (I): -2.639 -0.168 ----- ----- ----- 0.060 RESID 130 (N): -7.888 -0.076 ----- ----- ----- -0.805 RESID 131 (F): 0.026 -0.046 ----- ----- ----- -0.028 RESID 132 (L): 0.345 -0.244 ----- ----- ----- 0.540 RESID 133 (G): -0.044 ----- ----- ----- ----- 0.723 RESID 134 (S): -1.358 -0.174 ----- ----- ----- 0.489 RESID 135 (L): 0.517 -0.225 ----- ----- ----- 0.349 RESID 136 (L): 0.120 0.085 ----- ----- ----- 0.604 RESID 137 (I): 1.594 -0.174 ----- ----- ----- 0.735 RESID 138 (A): -0.547 -0.128 ----- ----- ----- 0.365 RESID 139 (G): 0.345 ----- ----- ----- ----- 0.625 RESID 140 (C): 3.739 -0.219 ----- ----- ----- 0.287 RESID 141 (I): -1.854 -0.308 ----- ----- ----- 0.060 RESID 142 (T): -1.105 -0.353 ----- ----- ----- 0.569 RESID 143 (S): -1.704 -0.064 ----- ----- ----- -0.870 RESID 144 (T): -3.997 -0.219 ----- ----- ----- -0.433 RESID 145 (D): -4.262 -0.107 ----- ----- ----- 0.019 RESID 146 (P): ----- -0.694 ----- ----- ----- ----- RESID 147 (V): -6.611 -0.386 ----- ----- ----- -0.440 RESID 148 (L): -5.091 -0.094 ----- ----- ----- -0.976 RESID 149 (S): -4.273 -0.145 ----- ----- ----- -0.481 RESID 150 (A): -1.094 -0.271 ----- ----- ----- 0.136 RESID 151 (L): -1.918 -0.104 ----- ----- ----- 0.194 RESID 152 (I): 1.055 -0.272 ----- ----- ----- 0.570 RESID 153 (V): -3.761 -0.246 ----- ----- ----- 0.200 DATA CS_STAT_INFO N RMS: 3.354 ppm Count: 26 Average Difference: 1.955 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 28 Average Difference: 0.142 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 26 Average Difference: -0.081 +/- 0.503 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 120.624 -3.544 RESID 126 (F): HA 4.554 4.554 4.744 -0.190 RESID 126 (F): H 7.819 7.819 8.091 -0.272 RESID 128 (Q): N 116.366 116.366 117.967 -1.601 RESID 128 (Q): HA 4.012 4.012 4.057 -0.045 RESID 128 (Q): H 8.235 8.235 8.465 -0.230 RESID 129 (I): N 119.030 119.030 115.620 3.410 RESID 129 (I): HA 3.697 3.697 4.236 -0.539 RESID 129 (I): H 7.979 7.979 7.970 0.009 RESID 130 (N): N 117.862 117.862 121.039 -3.177 RESID 130 (N): HA 4.369 4.369 4.212 0.157 RESID 130 (N): H 7.947 7.947 7.390 0.557 RESID 131 (F): N 121.264 121.264 118.653 2.611 RESID 131 (F): HA 4.192 4.192 4.168 0.024 RESID 131 (F): H 8.191 8.191 6.621 1.570 RESID 132 (L): N 119.136 119.136 119.748 -0.612 RESID 132 (L): HA 3.817 3.817 4.087 -0.270 RESID 132 (L): H 8.133 8.133 7.963 0.170 RESID 133 (G): N 104.775 104.775 104.873 -0.098 RESID 133 (G): H 8.552 8.552 7.796 0.756 RESID 134 (S): N 117.180 117.180 118.287 -1.107 RESID 134 (S): HA 4.000 4.000 4.267 -0.267 RESID 134 (S): H 7.894 7.894 7.620 0.274 RESID 135 (L): N 122.747 122.747 122.023 0.724 RESID 135 (L): HA 3.827 3.827 4.099 -0.272 RESID 135 (L): H 7.617 7.617 7.449 0.168 RESID 136 (L): N 119.737 119.737 120.657 -0.920 RESID 136 (L): HA 3.984 3.984 3.936 0.048 RESID 136 (L): H 7.906 7.906 7.701 0.205 RESID 137 (I): N 119.485 119.485 118.458 1.027 RESID 137 (I): HA 3.507 3.507 3.663 -0.156 RESID 137 (I): H 8.116 8.116 7.719 0.397 RESID 138 (A): N 121.294 121.294 122.137 -0.843 RESID 138 (A): HA 3.911 3.911 4.069 -0.158 RESID 138 (A): H 8.315 8.315 8.297 0.018 RESID 139 (G): N 108.074 108.074 104.332 3.742 RESID 139 (G): H 8.742 8.742 7.758 0.984 RESID 140 (C): N 122.305 122.305 118.767 3.538 RESID 140 (C): HA 4.055 4.055 4.223 -0.168 RESID 140 (C): H 8.335 8.335 8.001 0.334 RESID 141 (I): N 119.790 119.790 118.708 1.082 RESID 141 (I): HA 3.606 3.606 3.915 -0.309 RESID 141 (I): H 8.434 8.434 7.601 0.833 RESID 142 (T): N 113.881 113.881 113.993 -0.112 RESID 142 (T): HA 3.826 3.826 4.084 -0.258 RESID 142 (T): H 8.135 8.135 7.563 0.572 RESID 143 (S): N 113.341 113.341 116.882 -3.541 RESID 143 (S): HA 4.186 4.186 4.473 -0.287 RESID 143 (S): H 7.645 7.645 7.949 -0.304 RESID 144 (T): N 109.909 109.909 116.192 -6.283 RESID 144 (T): HA 4.195 4.195 4.043 0.152 RESID 144 (T): H 7.345 7.345 8.382 -1.037 RESID 145 (D): N 117.909 117.909 120.491 -2.582 RESID 145 (D): HA 4.820 4.820 4.904 -0.084 RESID 145 (D): H 7.881 7.881 8.314 -0.433 RESID 146 (P): HA 3.766 3.766 4.606 -0.840 RESID 147 (V): N 115.698 115.698 117.225 -1.527 RESID 147 (V): HA 3.568 3.568 4.190 -0.622 RESID 147 (V): H 7.202 7.202 8.350 -1.148 RESID 148 (L): N 117.872 117.872 121.450 -3.578 RESID 148 (L): HA 3.957 3.957 4.196 -0.239 RESID 148 (L): H 7.253 7.253 7.955 -0.702 RESID 149 (S): N 112.219 112.219 115.217 -2.998 RESID 149 (S): HA 3.933 3.933 4.196 -0.263 RESID 149 (S): H 7.914 7.914 8.503 -0.589 RESID 150 (A): N 122.208 122.208 123.866 -1.658 RESID 150 (A): HA 3.905 3.905 4.216 -0.311 RESID 150 (A): H 7.695 7.695 8.143 -0.448 RESID 151 (L): N 117.368 117.368 119.336 -1.968 RESID 151 (L): HA 3.943 3.943 4.121 -0.178 RESID 151 (L): H 7.743 7.743 8.135 -0.392 RESID 152 (I): N 117.389 117.389 118.104 -0.715 RESID 152 (I): HA 3.634 3.634 3.993 -0.359 RESID 152 (I): H 7.861 7.861 7.489 0.372 RESID 153 (V): N 117.297 117.297 119.350 -2.053 RESID 153 (V): HA 3.666 3.666 3.852 -0.186 RESID 153 (V): H 8.052 8.052 7.167 0.885 N HA C CA CB H RESID 128 (Q): -1.601 -0.045 ----- ----- ----- -0.230 RESID 129 (I): 3.410 -0.539 ----- ----- ----- 0.009 RESID 130 (N): -3.177 0.157 ----- ----- ----- 0.557 RESID 131 (F): 2.611 0.024 ----- ----- ----- 1.570 RESID 132 (L): -0.612 -0.270 ----- ----- ----- 0.170 RESID 133 (G): -0.098 ----- ----- ----- ----- 0.756 RESID 134 (S): -1.107 -0.267 ----- ----- ----- 0.274 RESID 135 (L): 0.724 -0.272 ----- ----- ----- 0.168 RESID 136 (L): -0.920 0.048 ----- ----- ----- 0.205 RESID 137 (I): 1.027 -0.156 ----- ----- ----- 0.397 RESID 138 (A): -0.843 -0.158 ----- ----- ----- 0.018 RESID 139 (G): 3.742 ----- ----- ----- ----- 0.984 RESID 140 (C): 3.538 -0.168 ----- ----- ----- 0.334 RESID 141 (I): 1.082 -0.309 ----- ----- ----- 0.833 RESID 142 (T): -0.112 -0.258 ----- ----- ----- 0.572 RESID 143 (S): -3.541 -0.287 ----- ----- ----- -0.304 RESID 144 (T): -6.283 0.152 ----- ----- ----- -1.037 RESID 145 (D): -2.582 -0.084 ----- ----- ----- -0.433 RESID 146 (P): ----- -0.840 ----- ----- ----- ----- RESID 147 (V): -1.527 -0.622 ----- ----- ----- -1.148 RESID 148 (L): -3.578 -0.239 ----- ----- ----- -0.702 RESID 149 (S): -2.998 -0.263 ----- ----- ----- -0.589 RESID 150 (A): -1.658 -0.311 ----- ----- ----- -0.448 RESID 151 (L): -1.968 -0.178 ----- ----- ----- -0.392 RESID 152 (I): -0.715 -0.359 ----- ----- ----- 0.372 RESID 153 (V): -2.053 -0.186 ----- ----- ----- 0.885 DATA CS_STAT_INFO N RMS: 2.559 ppm Count: 26 Average Difference: 0.876 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 28 Average Difference: 0.200 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 26 Average Difference: -0.098 +/- 0.646 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 126 (F): N 117.080 117.080 120.495 -3.415 RESID 126 (F): HA 4.554 4.554 4.998 -0.444 RESID 126 (F): H 7.819 7.819 8.323 -0.504 RESID 128 (Q): N 116.366 116.366 120.269 -3.903 RESID 128 (Q): HA 4.012 4.012 4.145 -0.133 RESID 128 (Q): H 8.235 8.235 8.478 -0.243 RESID 129 (I): N 119.030 119.030 117.583 1.447 RESID 129 (I): HA 3.697 3.697 3.993 -0.296 RESID 129 (I): H 7.979 7.979 7.513 0.466 RESID 130 (N): N 117.862 117.862 122.009 -4.147 RESID 130 (N): HA 4.369 4.369 4.476 -0.107 RESID 130 (N): H 7.947 7.947 8.763 -0.816 RESID 131 (F): N 121.264 121.264 120.534 0.730 RESID 131 (F): HA 4.192 4.192 4.234 -0.042 RESID 131 (F): H 8.191 8.191 7.913 0.278 RESID 132 (L): N 119.136 119.136 119.734 -0.598 RESID 132 (L): HA 3.817 3.817 4.118 -0.301 RESID 132 (L): H 8.133 8.133 8.334 -0.201 RESID 133 (G): N 104.775 104.775 106.261 -1.486 RESID 133 (G): H 8.552 8.552 7.884 0.668 RESID 134 (S): N 117.180 117.180 117.505 -0.325 RESID 134 (S): HA 4.000 4.000 4.197 -0.197 RESID 134 (S): H 7.894 7.894 7.722 0.172 RESID 135 (L): N 122.747 122.747 123.136 -0.389 RESID 135 (L): HA 3.827 3.827 4.097 -0.270 RESID 135 (L): H 7.617 7.617 8.231 -0.614 RESID 136 (L): N 119.737 119.737 119.277 0.460 RESID 136 (L): HA 3.984 3.984 3.950 0.034 RESID 136 (L): H 7.906 7.906 7.264 0.642 RESID 137 (I): N 119.485 119.485 117.371 2.114 RESID 137 (I): HA 3.507 3.507 3.779 -0.272 RESID 137 (I): H 8.116 8.116 7.342 0.774 RESID 138 (A): N 121.294 121.294 122.190 -0.896 RESID 138 (A): HA 3.911 3.911 4.063 -0.152 RESID 138 (A): H 8.315 8.315 8.060 0.255 RESID 139 (G): N 108.074 108.074 106.703 1.371 RESID 139 (G): H 8.742 8.742 7.715 1.027 RESID 140 (C): N 122.305 122.305 119.339 2.966 RESID 140 (C): HA 4.055 4.055 3.981 0.074 RESID 140 (C): H 8.335 8.335 7.623 0.712 RESID 141 (I): N 119.790 119.790 119.524 0.266 RESID 141 (I): HA 3.606 3.606 3.698 -0.092 RESID 141 (I): H 8.434 8.434 8.452 -0.018 RESID 142 (T): N 113.881 113.881 111.159 2.722 RESID 142 (T): HA 3.826 3.826 4.058 -0.232 RESID 142 (T): H 8.135 8.135 7.666 0.469 RESID 143 (S): N 113.341 113.341 115.999 -2.658 RESID 143 (S): HA 4.186 4.186 4.017 0.169 RESID 143 (S): H 7.645 7.645 7.705 -0.060 RESID 144 (T): N 109.909 109.909 118.672 -8.763 RESID 144 (T): HA 4.195 4.195 4.359 -0.164 RESID 144 (T): H 7.345 7.345 7.973 -0.628 RESID 145 (D): N 117.909 117.909 121.639 -3.730 RESID 145 (D): HA 4.820 4.820 4.450 0.370 RESID 145 (D): H 7.881 7.881 8.420 -0.539 RESID 146 (P): HA 3.766 3.766 4.291 -0.525 RESID 147 (V): N 115.698 115.698 122.483 -6.785 RESID 147 (V): HA 3.568 3.568 4.000 -0.432 RESID 147 (V): H 7.202 7.202 8.097 -0.895 RESID 148 (L): N 117.872 117.872 126.302 -8.430 RESID 148 (L): HA 3.957 3.957 4.128 -0.172 RESID 148 (L): H 7.253 7.253 8.573 -1.320 RESID 149 (S): N 112.219 112.219 115.430 -3.211 RESID 149 (S): HA 3.933 3.933 4.193 -0.260 RESID 149 (S): H 7.914 7.914 8.141 -0.227 RESID 150 (A): N 122.208 122.208 123.430 -1.222 RESID 150 (A): HA 3.905 3.905 4.198 -0.293 RESID 150 (A): H 7.695 7.695 8.625 -0.930 RESID 151 (L): N 117.368 117.368 117.664 -0.296 RESID 151 (L): HA 3.943 3.943 4.151 -0.208 RESID 151 (L): H 7.743 7.743 7.490 0.253 RESID 152 (I): N 117.389 117.389 117.710 -0.321 RESID 152 (I): HA 3.634 3.634 3.945 -0.311 RESID 152 (I): H 7.861 7.861 7.380 0.481 RESID 153 (V): N 117.297 117.297 115.079 2.218 RESID 153 (V): HA 3.666 3.666 4.401 -0.735 RESID 153 (V): H 8.052 8.052 7.546 0.506 N HA C CA CB H RESID 128 (Q): -3.903 -0.133 ----- ----- ----- -0.243 RESID 129 (I): 1.447 -0.296 ----- ----- ----- 0.466 RESID 130 (N): -4.147 -0.107 ----- ----- ----- -0.816 RESID 131 (F): 0.730 -0.042 ----- ----- ----- 0.278 RESID 132 (L): -0.598 -0.301 ----- ----- ----- -0.201 RESID 133 (G): -1.486 ----- ----- ----- ----- 0.668 RESID 134 (S): -0.325 -0.197 ----- ----- ----- 0.172 RESID 135 (L): -0.389 -0.270 ----- ----- ----- -0.614 RESID 136 (L): 0.460 0.034 ----- ----- ----- 0.642 RESID 137 (I): 2.114 -0.272 ----- ----- ----- 0.774 RESID 138 (A): -0.896 -0.152 ----- ----- ----- 0.255 RESID 139 (G): 1.371 ----- ----- ----- ----- 1.027 RESID 140 (C): 2.966 0.074 ----- ----- ----- 0.712 RESID 141 (I): 0.266 -0.092 ----- ----- ----- -0.018 RESID 142 (T): 2.722 -0.232 ----- ----- ----- 0.469 RESID 143 (S): -2.658 0.169 ----- ----- ----- -0.060 RESID 144 (T): -8.763 -0.164 ----- ----- ----- -0.628 RESID 145 (D): -3.730 0.370 ----- ----- ----- -0.539 RESID 146 (P): ----- -0.525 ----- ----- ----- ----- RESID 147 (V): -6.785 -0.432 ----- ----- ----- -0.895 RESID 148 (L): -8.430 -0.172 ----- ----- ----- -1.320 RESID 149 (S): -3.211 -0.260 ----- ----- ----- -0.227 RESID 150 (A): -1.222 -0.293 ----- ----- ----- -0.930 RESID 151 (L): -0.296 -0.208 ----- ----- ----- 0.253 RESID 152 (I): -0.321 -0.311 ----- ----- ----- 0.481 RESID 153 (V): 2.218 -0.735 ----- ----- ----- 0.506 DATA CS_STAT_INFO N RMS: 3.425 ppm Count: 26 Average Difference: 1.395 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 28 Average Difference: 0.154 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 26 Average Difference: 0.011 +/- 0.624 ppm