For BMRB entry 25929: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 175.442 0.482 RESID 168 (N): CA 50.858 50.858 53.231 -2.373 RESID 169 (R): N 122.349 122.349 123.050 -0.701 RESID 169 (R): C 177.148 177.148 176.794 0.354 RESID 169 (R): CA 54.976 54.976 56.269 -1.293 RESID 169 (R): H 8.918 8.918 8.851 0.067 RESID 170 (L): N 120.068 120.068 120.315 -0.247 RESID 170 (L): C 179.582 179.582 178.433 1.149 RESID 170 (L): CA 54.401 54.401 57.398 -2.997 RESID 170 (L): H 8.395 8.395 8.032 0.363 RESID 171 (W): N 120.110 120.110 119.983 0.127 RESID 171 (W): C 177.703 177.703 178.411 -0.708 RESID 171 (W): CA 57.089 57.089 61.467 -4.378 RESID 171 (W): H 7.967 7.967 7.750 0.217 RESID 172 (L): N 120.127 120.127 119.540 0.587 RESID 172 (L): C 178.035 178.035 178.384 -0.349 RESID 172 (L): CA 54.778 54.778 57.874 -3.096 RESID 172 (L): H 7.458 7.458 7.880 -0.422 RESID 173 (L): N 117.233 117.233 116.720 0.513 RESID 173 (L): C 177.691 177.691 178.629 -0.938 RESID 173 (L): CA 54.782 54.782 58.192 -3.410 RESID 173 (L): H 7.746 7.746 7.496 0.250 RESID 174 (T): N 113.615 113.615 112.793 0.822 RESID 174 (T): C 175.536 175.536 176.712 -1.176 RESID 174 (T): CA 64.504 64.504 65.350 -0.846 RESID 174 (T): H 7.806 7.806 7.318 0.488 RESID 175 (I): N 118.908 118.908 121.375 -2.467 RESID 175 (I): C 176.703 176.703 177.970 -1.267 RESID 175 (I): CA 61.682 61.682 62.780 -1.098 RESID 175 (I): H 7.612 7.612 7.243 0.369 RESID 176 (L): N 117.607 117.607 120.230 -2.623 RESID 176 (L): C 177.778 177.778 178.880 -1.102 RESID 176 (L): CA 55.175 55.175 57.633 -2.458 RESID 176 (L): H 7.639 7.639 7.309 0.330 RESID 177 (V): N 115.153 115.153 114.577 0.576 RESID 177 (V): C 176.264 176.264 178.480 -2.216 RESID 177 (V): CA 62.800 62.800 65.471 -2.671 RESID 177 (V): H 7.825 7.825 7.322 0.503 RESID 178 (L): N 115.964 115.964 120.501 -4.537 RESID 178 (L): C 177.397 177.397 178.084 -0.687 RESID 178 (L): CA 53.595 53.595 57.474 -3.879 RESID 178 (L): H 7.438 7.438 7.597 -0.159 RESID 179 (L): N 115.601 115.601 119.520 -3.919 RESID 179 (L): C 178.471 178.471 178.685 -0.214 RESID 179 (L): CA 54.354 54.354 57.604 -3.250 RESID 179 (L): H 7.841 7.841 7.400 0.441 RESID 180 (I): N 115.987 115.987 117.370 -1.383 RESID 180 (I): CA 64.072 64.072 62.551 1.521 RESID 180 (I): H 7.818 7.818 7.491 0.327 RESID 181 (P): C 177.711 177.711 178.313 -0.602 RESID 181 (P): CA 62.637 62.637 65.155 -2.518 RESID 182 (L): N 115.512 115.512 118.532 -3.020 RESID 182 (L): C 178.099 178.099 178.910 -0.811 RESID 182 (L): CA 55.383 55.383 58.007 -2.624 RESID 182 (L): H 7.076 7.076 7.364 -0.288 RESID 183 (V): N 118.882 118.882 119.644 -0.762 RESID 183 (V): C 177.565 177.565 177.357 0.208 RESID 183 (V): CA 63.646 63.646 66.683 -3.037 RESID 183 (V): H 8.198 8.198 7.739 0.459 RESID 184 (F): N 118.338 118.338 119.344 -1.006 RESID 184 (F): C 177.952 177.952 177.146 0.806 RESID 184 (F): CA 59.073 59.073 61.304 -2.231 RESID 184 (F): H 7.711 7.711 7.444 0.267 RESID 185 (I): N 119.702 119.702 118.585 1.117 RESID 185 (I): C 177.224 177.224 177.962 -0.738 RESID 185 (I): CA 61.943 61.943 64.593 -2.650 RESID 185 (I): H 8.403 8.403 7.635 0.768 RESID 186 (Y): N 121.214 121.214 118.889 2.325 RESID 186 (Y): C 176.756 176.756 178.029 -1.273 RESID 186 (Y): CA 58.935 58.935 62.178 -3.244 RESID 186 (Y): H 8.383 8.383 7.578 0.805 RESID 187 (R): N 116.735 116.735 118.798 -2.063 RESID 187 (R): C 178.319 178.319 177.683 0.636 RESID 187 (R): CA 56.007 56.007 58.698 -2.691 RESID 187 (R): H 8.218 8.218 7.419 0.799 RESID 188 (K): N 118.514 118.514 117.293 1.221 RESID 188 (K): C 178.199 178.199 178.586 -0.387 RESID 188 (K): CA 55.202 55.202 59.054 -3.852 RESID 188 (K): H 7.581 7.581 7.274 0.307 RESID 189 (Y): N 118.092 118.092 116.667 1.425 RESID 189 (Y): C 176.618 176.618 176.811 -0.193 RESID 189 (Y): CA 57.091 57.091 59.451 -2.360 RESID 189 (Y): H 7.831 7.831 7.590 0.241 RESID 190 (R): N 119.194 119.194 116.454 2.740 RESID 190 (R): C 176.584 176.584 176.489 0.095 RESID 190 (R): CA 53.377 53.377 57.106 -3.729 RESID 190 (R): H 7.733 7.733 7.682 0.051 RESID 191 (K): N 120.820 120.820 120.534 0.286 RESID 191 (K): C 176.700 176.700 176.037 0.663 RESID 191 (K): CA 53.412 53.412 55.759 -2.347 RESID 191 (K): H 7.720 7.720 8.466 -0.746 RESID 192 (R): N 122.029 122.029 119.187 2.842 RESID 192 (R): C 176.144 176.144 177.212 -1.068 RESID 192 (R): CA 53.237 53.237 58.054 -4.817 RESID 192 (R): H 7.816 7.816 8.286 -0.470 RESID 193 (K): N 123.054 123.054 121.710 1.344 RESID 193 (K): C 175.657 175.657 177.015 -1.358 RESID 193 (K): CA 53.070 53.070 58.101 -5.031 RESID 193 (K): H 8.094 8.094 8.447 -0.353 N HA C CA CB H RESID 169 (R): -0.701 ----- 0.354 -1.293 ----- 0.067 RESID 170 (L): -0.247 ----- 1.149 -2.997 ----- 0.363 RESID 171 (W): 0.127 ----- -0.708 -4.378 ----- 0.217 RESID 172 (L): 0.587 ----- -0.349 -3.096 ----- -0.422 RESID 173 (L): 0.513 ----- -0.938 -3.410 ----- 0.250 RESID 174 (T): 0.822 ----- -1.176 -0.846 ----- 0.488 RESID 175 (I): -2.467 ----- -1.267 -1.098 ----- 0.369 RESID 176 (L): -2.623 ----- -1.102 -2.458 ----- 0.330 RESID 177 (V): 0.576 ----- -2.216 -2.671 ----- 0.503 RESID 178 (L): -4.537 ----- -0.687 -3.879 ----- -0.159 RESID 179 (L): -3.919 ----- -0.214 -3.250 ----- 0.441 RESID 180 (I): -1.383 ----- ----- 1.521 ----- 0.327 RESID 181 (P): ----- ----- -0.602 -2.518 ----- ----- RESID 182 (L): -3.020 ----- -0.811 -2.624 ----- -0.288 RESID 183 (V): -0.762 ----- 0.208 -3.037 ----- 0.459 RESID 184 (F): -1.006 ----- 0.806 -2.231 ----- 0.267 RESID 185 (I): 1.117 ----- -0.738 -2.650 ----- 0.768 RESID 186 (Y): 2.325 ----- -1.273 -3.244 ----- 0.805 RESID 187 (R): -2.063 ----- 0.636 -2.691 ----- 0.799 RESID 188 (K): 1.221 ----- -0.387 -3.852 ----- 0.307 RESID 189 (Y): 1.425 ----- -0.193 -2.360 ----- 0.241 RESID 190 (R): 2.740 ----- 0.095 -3.729 ----- 0.051 RESID 191 (K): 0.286 ----- 0.663 -2.347 ----- -0.746 RESID 192 (R): 2.842 ----- -1.068 -4.817 ----- -0.470 RESID 193 (K): 1.344 ----- -1.358 -5.031 ----- -0.353 DATA CS_STAT_INFO N RMS: 1.996 ppm Count: 24 Average Difference: 0.283 +/- 2.018 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 25 Average Difference: 0.428 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 3.040 ppm Count: 26 Average Difference: 2.744 +/- 1.332 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: 0.446 ppm Count: 24 Average Difference: -0.192 +/- 0.412 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 175.218 0.706 RESID 168 (N): CA 50.858 50.858 53.067 -2.209 RESID 169 (R): N 122.349 122.349 122.768 -0.419 RESID 169 (R): C 177.148 177.148 176.347 0.801 RESID 169 (R): CA 54.976 54.976 56.034 -1.058 RESID 169 (R): H 8.918 8.918 8.564 0.354 RESID 170 (L): N 120.068 120.068 121.234 -1.166 RESID 170 (L): C 179.582 179.582 178.093 1.489 RESID 170 (L): CA 54.401 54.401 57.717 -3.316 RESID 170 (L): H 8.395 8.395 7.908 0.487 RESID 171 (W): N 120.110 120.110 117.677 2.433 RESID 171 (W): C 177.703 177.703 178.918 -1.215 RESID 171 (W): CA 57.089 57.089 59.716 -2.627 RESID 171 (W): H 7.967 7.967 7.412 0.555 RESID 172 (L): N 120.127 120.127 119.858 0.269 RESID 172 (L): C 178.035 178.035 178.547 -0.512 RESID 172 (L): CA 54.778 54.778 58.084 -3.305 RESID 172 (L): H 7.458 7.458 7.865 -0.407 RESID 173 (L): N 117.233 117.233 118.633 -1.400 RESID 173 (L): C 177.691 177.691 178.353 -0.662 RESID 173 (L): CA 54.782 54.782 58.859 -4.077 RESID 173 (L): H 7.746 7.746 7.541 0.205 RESID 174 (T): N 113.615 113.615 112.227 1.388 RESID 174 (T): C 175.536 175.536 176.687 -1.151 RESID 174 (T): CA 64.504 64.504 65.905 -1.401 RESID 174 (T): H 7.806 7.806 7.430 0.376 RESID 175 (I): N 118.908 118.908 121.121 -2.213 RESID 175 (I): C 176.703 176.703 177.639 -0.936 RESID 175 (I): CA 61.682 61.682 64.036 -2.354 RESID 175 (I): H 7.612 7.612 7.334 0.278 RESID 176 (L): N 117.607 117.607 119.735 -2.128 RESID 176 (L): C 177.778 177.778 178.503 -0.725 RESID 176 (L): CA 55.175 55.175 57.655 -2.480 RESID 176 (L): H 7.639 7.639 7.314 0.325 RESID 177 (V): N 115.153 115.153 115.751 -0.598 RESID 177 (V): C 176.264 176.264 178.172 -1.908 RESID 177 (V): CA 62.800 62.800 65.672 -2.873 RESID 177 (V): H 7.825 7.825 7.490 0.335 RESID 178 (L): N 115.964 115.964 120.167 -4.203 RESID 178 (L): C 177.397 177.397 178.244 -0.847 RESID 178 (L): CA 53.595 53.595 57.595 -4.000 RESID 178 (L): H 7.438 7.438 7.624 -0.186 RESID 179 (L): N 115.601 115.601 119.425 -3.824 RESID 179 (L): C 178.471 178.471 178.650 -0.179 RESID 179 (L): CA 54.354 54.354 57.599 -3.244 RESID 179 (L): H 7.841 7.841 7.374 0.467 RESID 180 (I): N 115.987 115.987 117.375 -1.388 RESID 180 (I): CA 64.072 64.072 62.389 1.683 RESID 180 (I): H 7.818 7.818 7.528 0.290 RESID 181 (P): C 177.711 177.711 178.339 -0.628 RESID 181 (P): CA 62.637 62.637 64.745 -2.108 RESID 182 (L): N 115.512 115.512 119.245 -3.733 RESID 182 (L): C 178.099 178.099 178.838 -0.739 RESID 182 (L): CA 55.383 55.383 58.059 -2.675 RESID 182 (L): H 7.076 7.076 7.502 -0.426 RESID 183 (V): N 118.882 118.882 119.387 -0.505 RESID 183 (V): C 177.565 177.565 177.651 -0.086 RESID 183 (V): CA 63.646 63.646 66.007 -2.361 RESID 183 (V): H 8.198 8.198 7.496 0.702 RESID 184 (F): N 118.338 118.338 120.440 -2.102 RESID 184 (F): C 177.952 177.952 177.389 0.563 RESID 184 (F): CA 59.073 59.073 61.020 -1.948 RESID 184 (F): H 7.711 7.711 7.530 0.181 RESID 185 (I): N 119.702 119.702 119.139 0.563 RESID 185 (I): C 177.224 177.224 177.416 -0.192 RESID 185 (I): CA 61.943 61.943 65.116 -3.173 RESID 185 (I): H 8.403 8.403 7.526 0.877 RESID 186 (Y): N 121.214 121.214 120.106 1.108 RESID 186 (Y): C 176.756 176.756 177.409 -0.653 RESID 186 (Y): CA 58.935 58.935 62.029 -3.094 RESID 186 (Y): H 8.383 8.383 7.619 0.764 RESID 187 (R): N 116.735 116.735 118.830 -2.095 RESID 187 (R): C 178.319 178.319 177.891 0.428 RESID 187 (R): CA 56.007 56.007 57.945 -1.938 RESID 187 (R): H 8.218 8.218 7.382 0.836 RESID 188 (K): N 118.514 118.514 117.280 1.234 RESID 188 (K): C 178.199 178.199 178.767 -0.568 RESID 188 (K): CA 55.202 55.202 58.132 -2.929 RESID 188 (K): H 7.581 7.581 7.215 0.366 RESID 189 (Y): N 118.092 118.092 117.302 0.790 RESID 189 (Y): C 176.618 176.618 176.802 -0.184 RESID 189 (Y): CA 57.091 57.091 59.335 -2.244 RESID 189 (Y): H 7.831 7.831 7.407 0.424 RESID 190 (R): N 119.194 119.194 117.907 1.287 RESID 190 (R): C 176.584 176.584 174.967 1.617 RESID 190 (R): CA 53.377 53.377 57.880 -4.503 RESID 190 (R): H 7.733 7.733 7.071 0.662 RESID 191 (K): N 120.820 120.820 119.166 1.654 RESID 191 (K): C 176.700 176.700 174.851 1.849 RESID 191 (K): CA 53.412 53.412 56.071 -2.659 RESID 191 (K): H 7.720 7.720 8.515 -0.795 RESID 192 (R): N 122.029 122.029 122.181 -0.152 RESID 192 (R): C 176.144 176.144 175.482 0.662 RESID 192 (R): CA 53.237 53.237 56.559 -3.322 RESID 192 (R): H 7.816 7.816 8.578 -0.762 RESID 193 (K): N 123.054 123.054 121.036 2.018 RESID 193 (K): C 175.657 175.657 176.121 -0.464 RESID 193 (K): CA 53.070 53.070 55.699 -2.629 RESID 193 (K): H 8.094 8.094 8.167 -0.073 N HA C CA CB H RESID 169 (R): -0.419 ----- 0.801 -1.058 ----- 0.354 RESID 170 (L): -1.166 ----- 1.489 -3.316 ----- 0.487 RESID 171 (W): 2.433 ----- -1.215 -2.627 ----- 0.555 RESID 172 (L): 0.269 ----- -0.512 -3.305 ----- -0.407 RESID 173 (L): -1.400 ----- -0.662 -4.077 ----- 0.205 RESID 174 (T): 1.388 ----- -1.151 -1.401 ----- 0.376 RESID 175 (I): -2.213 ----- -0.936 -2.354 ----- 0.278 RESID 176 (L): -2.128 ----- -0.725 -2.480 ----- 0.325 RESID 177 (V): -0.598 ----- -1.908 -2.873 ----- 0.335 RESID 178 (L): -4.203 ----- -0.847 -4.000 ----- -0.186 RESID 179 (L): -3.824 ----- -0.179 -3.244 ----- 0.467 RESID 180 (I): -1.388 ----- ----- 1.683 ----- 0.290 RESID 181 (P): ----- ----- -0.628 -2.108 ----- ----- RESID 182 (L): -3.733 ----- -0.739 -2.675 ----- -0.426 RESID 183 (V): -0.505 ----- -0.086 -2.361 ----- 0.702 RESID 184 (F): -2.102 ----- 0.563 -1.948 ----- 0.181 RESID 185 (I): 0.563 ----- -0.192 -3.173 ----- 0.877 RESID 186 (Y): 1.108 ----- -0.653 -3.094 ----- 0.764 RESID 187 (R): -2.095 ----- 0.428 -1.938 ----- 0.836 RESID 188 (K): 1.234 ----- -0.568 -2.929 ----- 0.366 RESID 189 (Y): 0.790 ----- -0.184 -2.244 ----- 0.424 RESID 190 (R): 1.287 ----- 1.617 -4.503 ----- 0.662 RESID 191 (K): 1.654 ----- 1.849 -2.659 ----- -0.795 RESID 192 (R): -0.152 ----- 0.662 -3.322 ----- -0.762 RESID 193 (K): 2.018 ----- -0.464 -2.629 ----- -0.073 DATA CS_STAT_INFO N RMS: 1.943 ppm Count: 24 Average Difference: 0.549 +/- 1.904 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 25 Average Difference: 0.141 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 2.815 ppm Count: 26 Average Difference: 2.571 +/- 1.168 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: 0.516 ppm Count: 24 Average Difference: -0.243 +/- 0.465 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 174.878 1.046 RESID 168 (N): CA 50.858 50.858 53.146 -2.288 RESID 169 (R): N 122.349 122.349 122.549 -0.200 RESID 169 (R): C 177.148 177.148 176.667 0.481 RESID 169 (R): CA 54.976 54.976 56.591 -1.615 RESID 169 (R): H 8.918 8.918 8.258 0.660 RESID 170 (L): N 120.068 120.068 122.927 -2.859 RESID 170 (L): C 179.582 179.582 177.861 1.721 RESID 170 (L): CA 54.401 54.401 57.948 -3.547 RESID 170 (L): H 8.395 8.395 8.253 0.142 RESID 171 (W): N 120.110 120.110 118.783 1.327 RESID 171 (W): C 177.703 177.703 179.388 -1.685 RESID 171 (W): CA 57.089 57.089 59.683 -2.594 RESID 171 (W): H 7.967 7.967 8.669 -0.702 RESID 172 (L): N 120.127 120.127 121.551 -1.424 RESID 172 (L): C 178.035 178.035 178.309 -0.274 RESID 172 (L): CA 54.778 54.778 57.800 -3.022 RESID 172 (L): H 7.458 7.458 7.895 -0.437 RESID 173 (L): N 117.233 117.233 118.742 -1.509 RESID 173 (L): C 177.691 177.691 178.394 -0.703 RESID 173 (L): CA 54.782 54.782 58.230 -3.449 RESID 173 (L): H 7.746 7.746 7.803 -0.057 RESID 174 (T): N 113.615 113.615 115.263 -1.648 RESID 174 (T): C 175.536 175.536 176.904 -1.368 RESID 174 (T): CA 64.504 64.504 66.333 -1.829 RESID 174 (T): H 7.806 7.806 7.499 0.307 RESID 175 (I): N 118.908 118.908 121.367 -2.459 RESID 175 (I): C 176.703 176.703 177.692 -0.989 RESID 175 (I): CA 61.682 61.682 65.007 -3.325 RESID 175 (I): H 7.612 7.612 7.340 0.272 RESID 176 (L): N 117.607 117.607 119.611 -2.004 RESID 176 (L): C 177.778 177.778 178.692 -0.914 RESID 176 (L): CA 55.175 55.175 58.098 -2.923 RESID 176 (L): H 7.639 7.639 7.459 0.180 RESID 177 (V): N 115.153 115.153 115.390 -0.237 RESID 177 (V): C 176.264 176.264 178.046 -1.782 RESID 177 (V): CA 62.800 62.800 65.638 -2.838 RESID 177 (V): H 7.825 7.825 7.183 0.642 RESID 178 (L): N 115.964 115.964 119.165 -3.201 RESID 178 (L): C 177.397 177.397 177.904 -0.507 RESID 178 (L): CA 53.595 53.595 57.280 -3.685 RESID 178 (L): H 7.438 7.438 7.340 0.098 RESID 179 (L): N 115.601 115.601 118.620 -3.019 RESID 179 (L): C 178.471 178.471 178.512 -0.041 RESID 179 (L): CA 54.354 54.354 57.514 -3.160 RESID 179 (L): H 7.841 7.841 7.238 0.603 RESID 180 (I): N 115.987 115.987 118.825 -2.838 RESID 180 (I): CA 64.072 64.072 64.903 -0.832 RESID 180 (I): H 7.818 7.818 7.723 0.095 RESID 181 (P): C 177.711 177.711 178.282 -0.571 RESID 181 (P): CA 62.637 62.637 65.007 -2.370 RESID 182 (L): N 115.512 115.512 119.255 -3.743 RESID 182 (L): C 178.099 178.099 178.685 -0.586 RESID 182 (L): CA 55.383 55.383 58.392 -3.009 RESID 182 (L): H 7.076 7.076 7.904 -0.828 RESID 183 (V): N 118.882 118.882 119.331 -0.449 RESID 183 (V): C 177.565 177.565 177.402 0.163 RESID 183 (V): CA 63.646 63.646 66.278 -2.632 RESID 183 (V): H 8.198 8.198 7.549 0.649 RESID 184 (F): N 118.338 118.338 120.036 -1.698 RESID 184 (F): C 177.952 177.952 177.192 0.760 RESID 184 (F): CA 59.073 59.073 61.097 -2.024 RESID 184 (F): H 7.711 7.711 7.547 0.164 RESID 185 (I): N 119.702 119.702 119.402 0.300 RESID 185 (I): C 177.224 177.224 177.300 -0.076 RESID 185 (I): CA 61.943 61.943 63.739 -1.796 RESID 185 (I): H 8.403 8.403 7.616 0.787 RESID 186 (Y): N 121.214 121.214 120.250 0.964 RESID 186 (Y): C 176.756 176.756 177.484 -0.728 RESID 186 (Y): CA 58.935 58.935 62.283 -3.349 RESID 186 (Y): H 8.383 8.383 8.000 0.383 RESID 187 (R): N 116.735 116.735 118.747 -2.012 RESID 187 (R): C 178.319 178.319 177.470 0.849 RESID 187 (R): CA 56.007 56.007 58.684 -2.677 RESID 187 (R): H 8.218 8.218 7.540 0.678 RESID 188 (K): N 118.514 118.514 117.133 1.381 RESID 188 (K): C 178.199 178.199 178.794 -0.595 RESID 188 (K): CA 55.202 55.202 58.275 -3.073 RESID 188 (K): H 7.581 7.581 7.122 0.459 RESID 189 (Y): N 118.092 118.092 117.263 0.829 RESID 189 (Y): C 176.618 176.618 177.243 -0.625 RESID 189 (Y): CA 57.091 57.091 60.379 -3.288 RESID 189 (Y): H 7.831 7.831 7.327 0.504 RESID 190 (R): N 119.194 119.194 116.412 2.782 RESID 190 (R): C 176.584 176.584 176.726 -0.142 RESID 190 (R): CA 53.377 53.377 58.049 -4.672 RESID 190 (R): H 7.733 7.733 7.858 -0.125 RESID 191 (K): N 120.820 120.820 120.715 0.105 RESID 191 (K): C 176.700 176.700 176.957 -0.257 RESID 191 (K): CA 53.412 53.412 57.604 -4.192 RESID 191 (K): H 7.720 7.720 8.195 -0.475 RESID 192 (R): N 122.029 122.029 120.011 2.018 RESID 192 (R): C 176.144 176.144 175.632 0.512 RESID 192 (R): CA 53.237 53.237 56.290 -3.053 RESID 192 (R): H 7.816 7.816 8.687 -0.871 RESID 193 (K): N 123.054 123.054 122.573 0.481 RESID 193 (K): C 175.657 175.657 176.043 -0.386 RESID 193 (K): CA 53.070 53.070 58.197 -5.127 RESID 193 (K): H 8.094 8.094 8.609 -0.515 N HA C CA CB H RESID 169 (R): -0.200 ----- 0.481 -1.615 ----- 0.660 RESID 170 (L): -2.859 ----- 1.721 -3.547 ----- 0.142 RESID 171 (W): 1.327 ----- -1.685 -2.594 ----- -0.702 RESID 172 (L): -1.424 ----- -0.274 -3.022 ----- -0.437 RESID 173 (L): -1.509 ----- -0.703 -3.449 ----- -0.057 RESID 174 (T): -1.648 ----- -1.368 -1.829 ----- 0.307 RESID 175 (I): -2.459 ----- -0.989 -3.325 ----- 0.272 RESID 176 (L): -2.004 ----- -0.914 -2.923 ----- 0.180 RESID 177 (V): -0.237 ----- -1.782 -2.838 ----- 0.642 RESID 178 (L): -3.201 ----- -0.507 -3.685 ----- 0.098 RESID 179 (L): -3.019 ----- -0.041 -3.160 ----- 0.603 RESID 180 (I): -2.838 ----- ----- -0.832 ----- 0.095 RESID 181 (P): ----- ----- -0.571 -2.370 ----- ----- RESID 182 (L): -3.743 ----- -0.586 -3.009 ----- -0.828 RESID 183 (V): -0.449 ----- 0.163 -2.632 ----- 0.649 RESID 184 (F): -1.698 ----- 0.760 -2.024 ----- 0.164 RESID 185 (I): 0.300 ----- -0.076 -1.796 ----- 0.787 RESID 186 (Y): 0.964 ----- -0.728 -3.349 ----- 0.383 RESID 187 (R): -2.012 ----- 0.849 -2.677 ----- 0.678 RESID 188 (K): 1.381 ----- -0.595 -3.073 ----- 0.459 RESID 189 (Y): 0.829 ----- -0.625 -3.288 ----- 0.504 RESID 190 (R): 2.782 ----- -0.142 -4.672 ----- -0.125 RESID 191 (K): 0.105 ----- -0.257 -4.192 ----- -0.475 RESID 192 (R): 2.018 ----- 0.512 -3.053 ----- -0.871 RESID 193 (K): 0.481 ----- -0.386 -5.127 ----- -0.515 DATA CS_STAT_INFO N RMS: 1.951 ppm Count: 24 Average Difference: 0.796 +/- 1.819 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 25 Average Difference: 0.268 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 3.076 ppm Count: 26 Average Difference: 2.937 +/- 0.931 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: 0.509 ppm Count: 24 Average Difference: -0.109 +/- 0.508 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 175.561 0.363 RESID 168 (N): CA 50.858 50.858 53.005 -2.147 RESID 169 (R): N 122.349 122.349 119.888 2.461 RESID 169 (R): C 177.148 177.148 176.838 0.310 RESID 169 (R): CA 54.976 54.976 55.626 -0.650 RESID 169 (R): H 8.918 8.918 8.489 0.429 RESID 170 (L): N 120.068 120.068 121.985 -1.917 RESID 170 (L): C 179.582 179.582 178.576 1.006 RESID 170 (L): CA 54.401 54.401 58.441 -4.040 RESID 170 (L): H 8.395 8.395 8.416 -0.021 RESID 171 (W): N 120.110 120.110 118.947 1.163 RESID 171 (W): C 177.703 177.703 179.457 -1.754 RESID 171 (W): CA 57.089 57.089 59.890 -2.801 RESID 171 (W): H 7.967 7.967 8.558 -0.591 RESID 172 (L): N 120.127 120.127 119.859 0.268 RESID 172 (L): C 178.035 178.035 178.973 -0.938 RESID 172 (L): CA 54.778 54.778 58.246 -3.468 RESID 172 (L): H 7.458 7.458 7.565 -0.107 RESID 173 (L): N 117.233 117.233 116.688 0.545 RESID 173 (L): C 177.691 177.691 178.927 -1.236 RESID 173 (L): CA 54.782 54.782 57.831 -3.049 RESID 173 (L): H 7.746 7.746 7.345 0.401 RESID 174 (T): N 113.615 113.615 113.045 0.570 RESID 174 (T): C 175.536 175.536 176.655 -1.119 RESID 174 (T): CA 64.504 64.504 65.748 -1.244 RESID 174 (T): H 7.806 7.806 7.572 0.234 RESID 175 (I): N 118.908 118.908 120.644 -1.736 RESID 175 (I): C 176.703 176.703 177.859 -1.156 RESID 175 (I): CA 61.682 61.682 62.767 -1.085 RESID 175 (I): H 7.612 7.612 7.334 0.278 RESID 176 (L): N 117.607 117.607 118.466 -0.859 RESID 176 (L): C 177.778 177.778 179.023 -1.245 RESID 176 (L): CA 55.175 55.175 57.497 -2.322 RESID 176 (L): H 7.639 7.639 7.288 0.351 RESID 177 (V): N 115.153 115.153 115.407 -0.254 RESID 177 (V): C 176.264 176.264 178.353 -2.089 RESID 177 (V): CA 62.800 62.800 65.582 -2.782 RESID 177 (V): H 7.825 7.825 7.464 0.361 RESID 178 (L): N 115.964 115.964 120.910 -4.946 RESID 178 (L): C 177.397 177.397 178.372 -0.975 RESID 178 (L): CA 53.595 53.595 57.673 -4.078 RESID 178 (L): H 7.438 7.438 7.617 -0.179 RESID 179 (L): N 115.601 115.601 119.205 -3.604 RESID 179 (L): C 178.471 178.471 178.604 -0.133 RESID 179 (L): CA 54.354 54.354 57.496 -3.142 RESID 179 (L): H 7.841 7.841 7.325 0.516 RESID 180 (I): N 115.987 115.987 117.828 -1.841 RESID 180 (I): CA 64.072 64.072 63.079 0.993 RESID 180 (I): H 7.818 7.818 7.492 0.326 RESID 181 (P): C 177.711 177.711 178.470 -0.759 RESID 181 (P): CA 62.637 62.637 65.042 -2.405 RESID 182 (L): N 115.512 115.512 119.621 -4.109 RESID 182 (L): C 178.099 178.099 178.634 -0.535 RESID 182 (L): CA 55.383 55.383 58.762 -3.379 RESID 182 (L): H 7.076 7.076 7.694 -0.618 RESID 183 (V): N 118.882 118.882 119.508 -0.626 RESID 183 (V): C 177.565 177.565 177.428 0.137 RESID 183 (V): CA 63.646 63.646 66.424 -2.779 RESID 183 (V): H 8.198 8.198 7.388 0.810 RESID 184 (F): N 118.338 118.338 119.975 -1.637 RESID 184 (F): C 177.952 177.952 177.068 0.884 RESID 184 (F): CA 59.073 59.073 60.950 -1.877 RESID 184 (F): H 7.711 7.711 7.426 0.285 RESID 185 (I): N 119.702 119.702 119.443 0.259 RESID 185 (I): C 177.224 177.224 177.853 -0.629 RESID 185 (I): CA 61.943 61.943 65.429 -3.486 RESID 185 (I): H 8.403 8.403 7.757 0.646 RESID 186 (Y): N 121.214 121.214 118.643 2.571 RESID 186 (Y): C 176.756 176.756 178.114 -1.358 RESID 186 (Y): CA 58.935 58.935 61.726 -2.791 RESID 186 (Y): H 8.383 8.383 7.866 0.517 RESID 187 (R): N 116.735 116.735 117.949 -1.214 RESID 187 (R): C 178.319 178.319 177.934 0.385 RESID 187 (R): CA 56.007 56.007 58.598 -2.591 RESID 187 (R): H 8.218 8.218 7.603 0.615 RESID 188 (K): N 118.514 118.514 118.240 0.274 RESID 188 (K): C 178.199 178.199 177.832 0.367 RESID 188 (K): CA 55.202 55.202 58.205 -3.003 RESID 188 (K): H 7.581 7.581 7.200 0.381 RESID 189 (Y): N 118.092 118.092 119.105 -1.013 RESID 189 (Y): C 176.618 176.618 175.885 0.733 RESID 189 (Y): CA 57.091 57.091 60.537 -3.446 RESID 189 (Y): H 7.831 7.831 7.520 0.311 RESID 190 (R): N 119.194 119.194 117.999 1.195 RESID 190 (R): C 176.584 176.584 175.735 0.849 RESID 190 (R): CA 53.377 53.377 57.377 -3.999 RESID 190 (R): H 7.733 7.733 7.789 -0.056 RESID 191 (K): N 120.820 120.820 119.915 0.905 RESID 191 (K): C 176.700 176.700 175.728 0.972 RESID 191 (K): CA 53.412 53.412 56.882 -3.470 RESID 191 (K): H 7.720 7.720 8.395 -0.675 RESID 192 (R): N 122.029 122.029 121.108 0.921 RESID 192 (R): C 176.144 176.144 176.333 -0.189 RESID 192 (R): CA 53.237 53.237 56.332 -3.095 RESID 192 (R): H 7.816 7.816 8.156 -0.340 RESID 193 (K): N 123.054 123.054 121.509 1.545 RESID 193 (K): C 175.657 175.657 176.750 -1.093 RESID 193 (K): CA 53.070 53.070 56.394 -3.324 RESID 193 (K): H 8.094 8.094 8.362 -0.268 N HA C CA CB H RESID 169 (R): 2.461 ----- 0.310 -0.650 ----- 0.429 RESID 170 (L): -1.917 ----- 1.006 -4.040 ----- -0.021 RESID 171 (W): 1.163 ----- -1.754 -2.801 ----- -0.591 RESID 172 (L): 0.268 ----- -0.938 -3.468 ----- -0.107 RESID 173 (L): 0.545 ----- -1.236 -3.049 ----- 0.401 RESID 174 (T): 0.570 ----- -1.119 -1.244 ----- 0.234 RESID 175 (I): -1.736 ----- -1.156 -1.085 ----- 0.278 RESID 176 (L): -0.859 ----- -1.245 -2.322 ----- 0.351 RESID 177 (V): -0.254 ----- -2.089 -2.782 ----- 0.361 RESID 178 (L): -4.946 ----- -0.975 -4.078 ----- -0.179 RESID 179 (L): -3.604 ----- -0.133 -3.142 ----- 0.516 RESID 180 (I): -1.841 ----- ----- 0.993 ----- 0.326 RESID 181 (P): ----- ----- -0.759 -2.405 ----- ----- RESID 182 (L): -4.109 ----- -0.535 -3.379 ----- -0.618 RESID 183 (V): -0.626 ----- 0.137 -2.779 ----- 0.810 RESID 184 (F): -1.637 ----- 0.884 -1.877 ----- 0.285 RESID 185 (I): 0.259 ----- -0.629 -3.486 ----- 0.646 RESID 186 (Y): 2.571 ----- -1.358 -2.791 ----- 0.517 RESID 187 (R): -1.214 ----- 0.385 -2.591 ----- 0.615 RESID 188 (K): 0.274 ----- 0.367 -3.003 ----- 0.381 RESID 189 (Y): -1.013 ----- 0.733 -3.446 ----- 0.311 RESID 190 (R): 1.195 ----- 0.849 -3.999 ----- -0.056 RESID 191 (K): 0.905 ----- 0.972 -3.470 ----- -0.675 RESID 192 (R): 0.921 ----- -0.189 -3.095 ----- -0.340 RESID 193 (K): 1.545 ----- -1.093 -3.324 ----- -0.268 DATA CS_STAT_INFO N RMS: 1.949 ppm Count: 24 Average Difference: 0.462 +/- 1.934 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 25 Average Difference: 0.368 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 2.899 ppm Count: 26 Average Difference: 2.672 +/- 1.148 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: 0.436 ppm Count: 24 Average Difference: -0.150 +/- 0.418 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 174.706 1.218 RESID 168 (N): CA 50.858 50.858 52.968 -2.110 RESID 169 (R): N 122.349 122.349 121.977 0.372 RESID 169 (R): C 177.148 177.148 175.872 1.276 RESID 169 (R): CA 54.976 54.976 55.377 -0.401 RESID 169 (R): H 8.918 8.918 8.396 0.522 RESID 170 (L): N 120.068 120.068 124.300 -4.232 RESID 170 (L): C 179.582 179.582 177.584 1.998 RESID 170 (L): CA 54.401 54.401 57.930 -3.529 RESID 170 (L): H 8.395 8.395 7.881 0.514 RESID 171 (W): N 120.110 120.110 120.014 0.096 RESID 171 (W): C 177.703 177.703 178.826 -1.123 RESID 171 (W): CA 57.089 57.089 60.029 -2.940 RESID 171 (W): H 7.967 7.967 8.351 -0.384 RESID 172 (L): N 120.127 120.127 121.508 -1.381 RESID 172 (L): C 178.035 178.035 178.909 -0.874 RESID 172 (L): CA 54.778 54.778 57.653 -2.875 RESID 172 (L): H 7.458 7.458 7.920 -0.462 RESID 173 (L): N 117.233 117.233 119.050 -1.817 RESID 173 (L): C 177.691 177.691 178.475 -0.784 RESID 173 (L): CA 54.782 54.782 58.067 -3.285 RESID 173 (L): H 7.746 7.746 7.554 0.192 RESID 174 (T): N 113.615 113.615 114.779 -1.164 RESID 174 (T): C 175.536 175.536 176.581 -1.045 RESID 174 (T): CA 64.504 64.504 66.292 -1.788 RESID 174 (T): H 7.806 7.806 7.330 0.476 RESID 175 (I): N 118.908 118.908 120.611 -1.703 RESID 175 (I): C 176.703 176.703 177.244 -0.541 RESID 175 (I): CA 61.682 61.682 64.663 -2.981 RESID 175 (I): H 7.612 7.612 7.197 0.415 RESID 176 (L): N 117.607 117.607 118.438 -0.831 RESID 176 (L): C 177.778 177.778 178.626 -0.848 RESID 176 (L): CA 55.175 55.175 57.524 -2.349 RESID 176 (L): H 7.639 7.639 7.411 0.228 RESID 177 (V): N 115.153 115.153 115.771 -0.618 RESID 177 (V): C 176.264 176.264 177.752 -1.488 RESID 177 (V): CA 62.800 62.800 65.584 -2.784 RESID 177 (V): H 7.825 7.825 7.189 0.636 RESID 178 (L): N 115.964 115.964 119.703 -3.739 RESID 178 (L): C 177.397 177.397 178.377 -0.980 RESID 178 (L): CA 53.595 53.595 57.428 -3.833 RESID 178 (L): H 7.438 7.438 7.272 0.166 RESID 179 (L): N 115.601 115.601 119.237 -3.636 RESID 179 (L): C 178.471 178.471 178.471 0.000 RESID 179 (L): CA 54.354 54.354 57.554 -3.200 RESID 179 (L): H 7.841 7.841 7.287 0.554 RESID 180 (I): N 115.987 115.987 117.558 -1.571 RESID 180 (I): CA 64.072 64.072 63.245 0.827 RESID 180 (I): H 7.818 7.818 7.545 0.273 RESID 181 (P): C 177.711 177.711 178.511 -0.800 RESID 181 (P): CA 62.637 62.637 65.082 -2.445 RESID 182 (L): N 115.512 115.512 119.362 -3.850 RESID 182 (L): C 178.099 178.099 178.842 -0.743 RESID 182 (L): CA 55.383 55.383 58.664 -3.281 RESID 182 (L): H 7.076 7.076 7.709 -0.633 RESID 183 (V): N 118.882 118.882 119.836 -0.954 RESID 183 (V): C 177.565 177.565 177.416 0.149 RESID 183 (V): CA 63.646 63.646 66.670 -3.024 RESID 183 (V): H 8.198 8.198 7.543 0.655 RESID 184 (F): N 118.338 118.338 119.399 -1.061 RESID 184 (F): C 177.952 177.952 177.129 0.823 RESID 184 (F): CA 59.073 59.073 61.131 -2.058 RESID 184 (F): H 7.711 7.711 7.536 0.175 RESID 185 (I): N 119.702 119.702 119.484 0.218 RESID 185 (I): C 177.224 177.224 177.494 -0.270 RESID 185 (I): CA 61.943 61.943 65.356 -3.413 RESID 185 (I): H 8.403 8.403 7.772 0.631 RESID 186 (Y): N 121.214 121.214 119.820 1.394 RESID 186 (Y): C 176.756 176.756 177.390 -0.634 RESID 186 (Y): CA 58.935 58.935 62.852 -3.917 RESID 186 (Y): H 8.383 8.383 7.880 0.503 RESID 187 (R): N 116.735 116.735 117.145 -0.410 RESID 187 (R): C 178.319 178.319 177.767 0.552 RESID 187 (R): CA 56.007 56.007 58.816 -2.809 RESID 187 (R): H 8.218 8.218 7.586 0.632 RESID 188 (K): N 118.514 118.514 117.705 0.809 RESID 188 (K): C 178.199 178.199 178.985 -0.786 RESID 188 (K): CA 55.202 55.202 58.726 -3.524 RESID 188 (K): H 7.581 7.581 7.184 0.397 RESID 189 (Y): N 118.092 118.092 120.046 -1.954 RESID 189 (Y): C 176.618 176.618 176.665 -0.047 RESID 189 (Y): CA 57.091 57.091 61.446 -4.355 RESID 189 (Y): H 7.831 7.831 7.622 0.209 RESID 190 (R): N 119.194 119.194 117.091 2.103 RESID 190 (R): C 176.584 176.584 176.044 0.540 RESID 190 (R): CA 53.377 53.377 57.181 -3.804 RESID 190 (R): H 7.733 7.733 7.348 0.385 RESID 191 (K): N 120.820 120.820 119.554 1.266 RESID 191 (K): C 176.700 176.700 175.278 1.422 RESID 191 (K): CA 53.412 53.412 54.911 -1.499 RESID 191 (K): H 7.720 7.720 7.456 0.264 RESID 192 (R): N 122.029 122.029 126.226 -4.197 RESID 192 (R): C 176.144 176.144 175.975 0.169 RESID 192 (R): CA 53.237 53.237 57.445 -4.208 RESID 192 (R): H 7.816 7.816 8.542 -0.726 RESID 193 (K): N 123.054 123.054 122.840 0.214 RESID 193 (K): C 175.657 175.657 174.857 0.800 RESID 193 (K): CA 53.070 53.070 56.993 -3.923 RESID 193 (K): H 8.094 8.094 8.335 -0.241 N HA C CA CB H RESID 169 (R): 0.372 ----- 1.276 -0.401 ----- 0.522 RESID 170 (L): -4.232 ----- 1.998 -3.529 ----- 0.514 RESID 171 (W): 0.096 ----- -1.123 -2.940 ----- -0.384 RESID 172 (L): -1.381 ----- -0.874 -2.875 ----- -0.462 RESID 173 (L): -1.817 ----- -0.784 -3.285 ----- 0.192 RESID 174 (T): -1.164 ----- -1.045 -1.788 ----- 0.476 RESID 175 (I): -1.703 ----- -0.541 -2.981 ----- 0.415 RESID 176 (L): -0.831 ----- -0.848 -2.349 ----- 0.228 RESID 177 (V): -0.618 ----- -1.488 -2.784 ----- 0.636 RESID 178 (L): -3.739 ----- -0.980 -3.833 ----- 0.166 RESID 179 (L): -3.636 ----- 0.000 -3.200 ----- 0.554 RESID 180 (I): -1.571 ----- ----- 0.827 ----- 0.273 RESID 181 (P): ----- ----- -0.800 -2.445 ----- ----- RESID 182 (L): -3.850 ----- -0.743 -3.281 ----- -0.633 RESID 183 (V): -0.954 ----- 0.149 -3.024 ----- 0.655 RESID 184 (F): -1.061 ----- 0.823 -2.058 ----- 0.175 RESID 185 (I): 0.218 ----- -0.270 -3.413 ----- 0.631 RESID 186 (Y): 1.394 ----- -0.634 -3.917 ----- 0.503 RESID 187 (R): -0.410 ----- 0.552 -2.809 ----- 0.632 RESID 188 (K): 0.809 ----- -0.786 -3.524 ----- 0.397 RESID 189 (Y): -1.954 ----- -0.047 -4.355 ----- 0.209 RESID 190 (R): 2.103 ----- 0.540 -3.804 ----- 0.385 RESID 191 (K): 1.266 ----- 1.422 -1.499 ----- 0.264 RESID 192 (R): -4.197 ----- 0.169 -4.208 ----- -0.726 RESID 193 (K): 0.214 ----- 0.800 -3.923 ----- -0.241 DATA CS_STAT_INFO N RMS: 2.096 ppm Count: 24 Average Difference: 1.110 +/- 1.816 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 25 Average Difference: 0.081 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 3.050 ppm Count: 26 Average Difference: 2.827 +/- 1.168 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: 0.462 ppm Count: 24 Average Difference: -0.224 +/- 0.412 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 173.639 2.285 RESID 168 (N): CA 50.858 50.858 53.280 -2.422 RESID 169 (R): N 122.349 122.349 119.379 2.970 RESID 169 (R): C 177.148 177.148 176.308 0.840 RESID 169 (R): CA 54.976 54.976 54.638 0.339 RESID 169 (R): H 8.918 8.918 7.919 0.999 RESID 170 (L): N 120.068 120.068 127.573 -7.505 RESID 170 (L): C 179.582 179.582 177.694 1.888 RESID 170 (L): CA 54.401 54.401 58.282 -3.881 RESID 170 (L): H 8.395 8.395 8.763 -0.368 RESID 171 (W): N 120.110 120.110 118.944 1.166 RESID 171 (W): C 177.703 177.703 178.644 -0.941 RESID 171 (W): CA 57.089 57.089 59.081 -1.992 RESID 171 (W): H 7.967 7.967 8.218 -0.251 RESID 172 (L): N 120.127 120.127 122.440 -2.313 RESID 172 (L): C 178.035 178.035 178.058 -0.023 RESID 172 (L): CA 54.778 54.778 57.414 -2.636 RESID 172 (L): H 7.458 7.458 7.152 0.306 RESID 173 (L): N 117.233 117.233 117.742 -0.509 RESID 173 (L): C 177.691 177.691 178.805 -1.114 RESID 173 (L): CA 54.782 54.782 58.078 -3.296 RESID 173 (L): H 7.746 7.746 7.796 -0.050 RESID 174 (T): N 113.615 113.615 115.342 -1.727 RESID 174 (T): C 175.536 175.536 176.580 -1.044 RESID 174 (T): CA 64.504 64.504 66.367 -1.863 RESID 174 (T): H 7.806 7.806 7.498 0.308 RESID 175 (I): N 118.908 118.908 120.417 -1.509 RESID 175 (I): C 176.703 176.703 177.478 -0.775 RESID 175 (I): CA 61.682 61.682 64.948 -3.265 RESID 175 (I): H 7.612 7.612 7.508 0.104 RESID 176 (L): N 117.607 117.607 119.454 -1.847 RESID 176 (L): C 177.778 177.778 178.667 -0.889 RESID 176 (L): CA 55.175 55.175 58.318 -3.143 RESID 176 (L): H 7.639 7.639 7.556 0.083 RESID 177 (V): N 115.153 115.153 115.287 -0.134 RESID 177 (V): C 176.264 176.264 177.952 -1.688 RESID 177 (V): CA 62.800 62.800 65.502 -2.703 RESID 177 (V): H 7.825 7.825 7.210 0.615 RESID 178 (L): N 115.964 115.964 121.050 -5.086 RESID 178 (L): C 177.397 177.397 178.283 -0.886 RESID 178 (L): CA 53.595 53.595 57.672 -4.077 RESID 178 (L): H 7.438 7.438 7.515 -0.077 RESID 179 (L): N 115.601 115.601 119.378 -3.777 RESID 179 (L): C 178.471 178.471 178.641 -0.170 RESID 179 (L): CA 54.354 54.354 57.532 -3.178 RESID 179 (L): H 7.841 7.841 7.351 0.490 RESID 180 (I): N 115.987 115.987 117.872 -1.885 RESID 180 (I): CA 64.072 64.072 63.374 0.698 RESID 180 (I): H 7.818 7.818 7.514 0.304 RESID 181 (P): C 177.711 177.711 178.605 -0.894 RESID 181 (P): CA 62.637 62.637 65.514 -2.877 RESID 182 (L): N 115.512 115.512 118.724 -3.212 RESID 182 (L): C 178.099 178.099 178.903 -0.804 RESID 182 (L): CA 55.383 55.383 58.289 -2.906 RESID 182 (L): H 7.076 7.076 7.383 -0.307 RESID 183 (V): N 118.882 118.882 119.467 -0.585 RESID 183 (V): C 177.565 177.565 177.181 0.384 RESID 183 (V): CA 63.646 63.646 66.668 -3.022 RESID 183 (V): H 8.198 8.198 8.066 0.132 RESID 184 (F): N 118.338 118.338 119.583 -1.245 RESID 184 (F): C 177.952 177.952 177.126 0.826 RESID 184 (F): CA 59.073 59.073 61.408 -2.335 RESID 184 (F): H 7.711 7.711 7.551 0.160 RESID 185 (I): N 119.702 119.702 119.203 0.499 RESID 185 (I): C 177.224 177.224 177.894 -0.670 RESID 185 (I): CA 61.943 61.943 65.371 -3.428 RESID 185 (I): H 8.403 8.403 7.559 0.844 RESID 186 (Y): N 121.214 121.214 118.894 2.320 RESID 186 (Y): C 176.756 176.756 178.190 -1.434 RESID 186 (Y): CA 58.935 58.935 62.240 -3.305 RESID 186 (Y): H 8.383 8.383 7.779 0.604 RESID 187 (R): N 116.735 116.735 118.381 -1.646 RESID 187 (R): C 178.319 178.319 177.439 0.880 RESID 187 (R): CA 56.007 56.007 59.299 -3.292 RESID 187 (R): H 8.218 8.218 7.471 0.747 RESID 188 (K): N 118.514 118.514 117.656 0.858 RESID 188 (K): C 178.199 178.199 177.626 0.573 RESID 188 (K): CA 55.202 55.202 58.571 -3.369 RESID 188 (K): H 7.581 7.581 7.361 0.220 RESID 189 (Y): N 118.092 118.092 116.597 1.495 RESID 189 (Y): C 176.618 176.618 176.087 0.531 RESID 189 (Y): CA 57.091 57.091 59.965 -2.873 RESID 189 (Y): H 7.831 7.831 7.365 0.466 RESID 190 (R): N 119.194 119.194 119.517 -0.323 RESID 190 (R): C 176.584 176.584 175.039 1.545 RESID 190 (R): CA 53.377 53.377 56.481 -3.104 RESID 190 (R): H 7.733 7.733 7.846 -0.113 RESID 191 (K): N 120.820 120.820 121.710 -0.890 RESID 191 (K): C 176.700 176.700 174.788 1.912 RESID 191 (K): CA 53.412 53.412 57.368 -3.956 RESID 191 (K): H 7.720 7.720 8.526 -0.806 RESID 192 (R): N 122.029 122.029 122.404 -0.375 RESID 192 (R): C 176.144 176.144 175.010 1.134 RESID 192 (R): CA 53.237 53.237 55.892 -2.655 RESID 192 (R): H 7.816 7.816 8.447 -0.631 RESID 193 (K): N 123.054 123.054 122.048 1.006 RESID 193 (K): C 175.657 175.657 177.589 -1.932 RESID 193 (K): CA 53.070 53.070 56.087 -3.017 RESID 193 (K): H 8.094 8.094 7.896 0.198 N HA C CA CB H RESID 169 (R): 2.970 ----- 0.840 0.339 ----- 0.999 RESID 170 (L): -7.505 ----- 1.888 -3.881 ----- -0.368 RESID 171 (W): 1.166 ----- -0.941 -1.992 ----- -0.251 RESID 172 (L): -2.313 ----- -0.023 -2.636 ----- 0.306 RESID 173 (L): -0.509 ----- -1.114 -3.296 ----- -0.050 RESID 174 (T): -1.727 ----- -1.044 -1.863 ----- 0.308 RESID 175 (I): -1.509 ----- -0.775 -3.265 ----- 0.104 RESID 176 (L): -1.847 ----- -0.889 -3.143 ----- 0.083 RESID 177 (V): -0.134 ----- -1.688 -2.703 ----- 0.615 RESID 178 (L): -5.086 ----- -0.886 -4.077 ----- -0.077 RESID 179 (L): -3.777 ----- -0.170 -3.178 ----- 0.490 RESID 180 (I): -1.885 ----- ----- 0.698 ----- 0.304 RESID 181 (P): ----- ----- -0.894 -2.877 ----- ----- RESID 182 (L): -3.212 ----- -0.804 -2.906 ----- -0.307 RESID 183 (V): -0.585 ----- 0.384 -3.022 ----- 0.132 RESID 184 (F): -1.245 ----- 0.826 -2.335 ----- 0.160 RESID 185 (I): 0.499 ----- -0.670 -3.428 ----- 0.844 RESID 186 (Y): 2.320 ----- -1.434 -3.305 ----- 0.604 RESID 187 (R): -1.646 ----- 0.880 -3.292 ----- 0.747 RESID 188 (K): 0.858 ----- 0.573 -3.369 ----- 0.220 RESID 189 (Y): 1.495 ----- 0.531 -2.873 ----- 0.466 RESID 190 (R): -0.323 ----- 1.545 -3.104 ----- -0.113 RESID 191 (K): -0.890 ----- 1.912 -3.956 ----- -0.806 RESID 192 (R): -0.375 ----- 1.134 -2.655 ----- -0.631 RESID 193 (K): 1.006 ----- -1.932 -3.017 ----- 0.198 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 24 Average Difference: 1.011 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 25 Average Difference: 0.019 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 2.956 ppm Count: 26 Average Difference: 2.752 +/- 1.100 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: 0.468 ppm Count: 24 Average Difference: -0.166 +/- 0.447 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 174.241 1.683 RESID 168 (N): CA 50.858 50.858 54.666 -3.808 RESID 169 (R): N 122.349 122.349 118.552 3.797 RESID 169 (R): C 177.148 177.148 176.868 0.280 RESID 169 (R): CA 54.976 54.976 56.087 -1.111 RESID 169 (R): H 8.918 8.918 8.268 0.650 RESID 170 (L): N 120.068 120.068 122.551 -2.483 RESID 170 (L): C 179.582 179.582 178.529 1.053 RESID 170 (L): CA 54.401 54.401 57.831 -3.430 RESID 170 (L): H 8.395 8.395 8.324 0.071 RESID 171 (W): N 120.110 120.110 120.116 -0.006 RESID 171 (W): C 177.703 177.703 178.659 -0.956 RESID 171 (W): CA 57.089 57.089 60.404 -3.315 RESID 171 (W): H 7.967 7.967 8.405 -0.438 RESID 172 (L): N 120.127 120.127 119.381 0.746 RESID 172 (L): C 178.035 178.035 179.068 -1.033 RESID 172 (L): CA 54.778 54.778 57.981 -3.203 RESID 172 (L): H 7.458 7.458 7.365 0.093 RESID 173 (L): N 117.233 117.233 119.464 -2.231 RESID 173 (L): C 177.691 177.691 178.807 -1.116 RESID 173 (L): CA 54.782 54.782 58.010 -3.228 RESID 173 (L): H 7.746 7.746 7.472 0.274 RESID 174 (T): N 113.615 113.615 114.952 -1.337 RESID 174 (T): C 175.536 175.536 176.810 -1.274 RESID 174 (T): CA 64.504 64.504 65.954 -1.450 RESID 174 (T): H 7.806 7.806 7.467 0.339 RESID 175 (I): N 118.908 118.908 119.971 -1.063 RESID 175 (I): C 176.703 176.703 177.449 -0.746 RESID 175 (I): CA 61.682 61.682 63.147 -1.465 RESID 175 (I): H 7.612 7.612 7.272 0.340 RESID 176 (L): N 117.607 117.607 118.332 -0.725 RESID 176 (L): C 177.778 177.778 178.758 -0.980 RESID 176 (L): CA 55.175 55.175 57.623 -2.448 RESID 176 (L): H 7.639 7.639 7.400 0.239 RESID 177 (V): N 115.153 115.153 115.607 -0.454 RESID 177 (V): C 176.264 176.264 177.790 -1.526 RESID 177 (V): CA 62.800 62.800 65.697 -2.897 RESID 177 (V): H 7.825 7.825 7.242 0.583 RESID 178 (L): N 115.964 115.964 120.365 -4.401 RESID 178 (L): C 177.397 177.397 178.230 -0.833 RESID 178 (L): CA 53.595 53.595 57.619 -4.024 RESID 178 (L): H 7.438 7.438 7.351 0.087 RESID 179 (L): N 115.601 115.601 119.174 -3.573 RESID 179 (L): C 178.471 178.471 178.531 -0.060 RESID 179 (L): CA 54.354 54.354 57.508 -3.154 RESID 179 (L): H 7.841 7.841 7.300 0.541 RESID 180 (I): N 115.987 115.987 118.282 -2.295 RESID 180 (I): CA 64.072 64.072 64.070 0.002 RESID 180 (I): H 7.818 7.818 7.545 0.273 RESID 181 (P): C 177.711 177.711 179.034 -1.323 RESID 181 (P): CA 62.637 62.637 65.593 -2.956 RESID 182 (L): N 115.512 115.512 118.615 -3.103 RESID 182 (L): C 178.099 178.099 179.126 -1.027 RESID 182 (L): CA 55.383 55.383 58.395 -3.012 RESID 182 (L): H 7.076 7.076 7.601 -0.525 RESID 183 (V): N 118.882 118.882 119.804 -0.922 RESID 183 (V): C 177.565 177.565 177.299 0.266 RESID 183 (V): CA 63.646 63.646 66.771 -3.125 RESID 183 (V): H 8.198 8.198 7.876 0.322 RESID 184 (F): N 118.338 118.338 119.481 -1.143 RESID 184 (F): C 177.952 177.952 177.084 0.868 RESID 184 (F): CA 59.073 59.073 60.948 -1.875 RESID 184 (F): H 7.711 7.711 7.535 0.176 RESID 185 (I): N 119.702 119.702 118.763 0.939 RESID 185 (I): C 177.224 177.224 178.015 -0.791 RESID 185 (I): CA 61.943 61.943 64.596 -2.653 RESID 185 (I): H 8.403 8.403 7.654 0.749 RESID 186 (Y): N 121.214 121.214 118.699 2.515 RESID 186 (Y): C 176.756 176.756 178.120 -1.364 RESID 186 (Y): CA 58.935 58.935 62.507 -3.572 RESID 186 (Y): H 8.383 8.383 7.820 0.563 RESID 187 (R): N 116.735 116.735 118.325 -1.590 RESID 187 (R): C 178.319 178.319 177.985 0.334 RESID 187 (R): CA 56.007 56.007 58.926 -2.919 RESID 187 (R): H 8.218 8.218 7.801 0.417 RESID 188 (K): N 118.514 118.514 118.607 -0.093 RESID 188 (K): C 178.199 178.199 178.272 -0.073 RESID 188 (K): CA 55.202 55.202 58.295 -3.093 RESID 188 (K): H 7.581 7.581 7.324 0.257 RESID 189 (Y): N 118.092 118.092 116.803 1.289 RESID 189 (Y): C 176.618 176.618 176.750 -0.132 RESID 189 (Y): CA 57.091 57.091 59.631 -2.540 RESID 189 (Y): H 7.831 7.831 7.739 0.092 RESID 190 (R): N 119.194 119.194 118.095 1.099 RESID 190 (R): C 176.584 176.584 175.210 1.374 RESID 190 (R): CA 53.377 53.377 56.668 -3.291 RESID 190 (R): H 7.733 7.733 7.663 0.070 RESID 191 (K): N 120.820 120.820 118.886 1.934 RESID 191 (K): C 176.700 176.700 176.718 -0.018 RESID 191 (K): CA 53.412 53.412 56.027 -2.615 RESID 191 (K): H 7.720 7.720 8.143 -0.423 RESID 192 (R): N 122.029 122.029 121.795 0.234 RESID 192 (R): C 176.144 176.144 176.365 -0.221 RESID 192 (R): CA 53.237 53.237 56.593 -3.356 RESID 192 (R): H 7.816 7.816 8.511 -0.695 RESID 193 (K): N 123.054 123.054 124.248 -1.194 RESID 193 (K): C 175.657 175.657 175.397 0.260 RESID 193 (K): CA 53.070 53.070 56.388 -3.318 RESID 193 (K): H 8.094 8.094 8.508 -0.414 N HA C CA CB H RESID 169 (R): 3.797 ----- 0.280 -1.111 ----- 0.650 RESID 170 (L): -2.483 ----- 1.053 -3.430 ----- 0.071 RESID 171 (W): -0.006 ----- -0.956 -3.315 ----- -0.438 RESID 172 (L): 0.746 ----- -1.033 -3.203 ----- 0.093 RESID 173 (L): -2.231 ----- -1.116 -3.228 ----- 0.274 RESID 174 (T): -1.337 ----- -1.274 -1.450 ----- 0.339 RESID 175 (I): -1.063 ----- -0.746 -1.465 ----- 0.340 RESID 176 (L): -0.725 ----- -0.980 -2.448 ----- 0.239 RESID 177 (V): -0.454 ----- -1.526 -2.897 ----- 0.583 RESID 178 (L): -4.401 ----- -0.833 -4.024 ----- 0.087 RESID 179 (L): -3.573 ----- -0.060 -3.154 ----- 0.541 RESID 180 (I): -2.295 ----- ----- 0.002 ----- 0.273 RESID 181 (P): ----- ----- -1.323 -2.956 ----- ----- RESID 182 (L): -3.103 ----- -1.027 -3.012 ----- -0.525 RESID 183 (V): -0.922 ----- 0.266 -3.125 ----- 0.322 RESID 184 (F): -1.143 ----- 0.868 -1.875 ----- 0.176 RESID 185 (I): 0.939 ----- -0.791 -2.653 ----- 0.749 RESID 186 (Y): 2.515 ----- -1.364 -3.572 ----- 0.563 RESID 187 (R): -1.590 ----- 0.334 -2.919 ----- 0.417 RESID 188 (K): -0.093 ----- -0.073 -3.093 ----- 0.257 RESID 189 (Y): 1.289 ----- -0.132 -2.540 ----- 0.092 RESID 190 (R): 1.099 ----- 1.374 -3.291 ----- 0.070 RESID 191 (K): 1.934 ----- -0.018 -2.615 ----- -0.423 RESID 192 (R): 0.234 ----- -0.221 -3.356 ----- -0.695 RESID 193 (K): -1.194 ----- 0.260 -3.318 ----- -0.414 DATA CS_STAT_INFO N RMS: 2.008 ppm Count: 24 Average Difference: 0.586 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 25 Average Difference: 0.294 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 2.904 ppm Count: 26 Average Difference: 2.764 +/- 0.910 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: 0.412 ppm Count: 24 Average Difference: -0.152 +/- 0.392 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 175.074 0.850 RESID 168 (N): CA 50.858 50.858 52.801 -1.943 RESID 169 (R): N 122.349 122.349 124.176 -1.827 RESID 169 (R): C 177.148 177.148 176.469 0.679 RESID 169 (R): CA 54.976 54.976 56.127 -1.151 RESID 169 (R): H 8.918 8.918 8.840 0.078 RESID 170 (L): N 120.068 120.068 122.389 -2.321 RESID 170 (L): C 179.582 179.582 177.420 2.162 RESID 170 (L): CA 54.401 54.401 57.688 -3.287 RESID 170 (L): H 8.395 8.395 7.921 0.474 RESID 171 (W): N 120.110 120.110 117.594 2.516 RESID 171 (W): C 177.703 177.703 178.952 -1.249 RESID 171 (W): CA 57.089 57.089 58.861 -1.772 RESID 171 (W): H 7.967 7.967 7.487 0.480 RESID 172 (L): N 120.127 120.127 120.907 -0.780 RESID 172 (L): C 178.035 178.035 178.467 -0.432 RESID 172 (L): CA 54.778 54.778 57.918 -3.140 RESID 172 (L): H 7.458 7.458 7.975 -0.517 RESID 173 (L): N 117.233 117.233 118.431 -1.198 RESID 173 (L): C 177.691 177.691 178.816 -1.125 RESID 173 (L): CA 54.782 54.782 58.509 -3.727 RESID 173 (L): H 7.746 7.746 7.610 0.136 RESID 174 (T): N 113.615 113.615 114.098 -0.483 RESID 174 (T): C 175.536 175.536 176.737 -1.201 RESID 174 (T): CA 64.504 64.504 66.368 -1.864 RESID 174 (T): H 7.806 7.806 7.617 0.189 RESID 175 (I): N 118.908 118.908 121.827 -2.919 RESID 175 (I): C 176.703 176.703 177.686 -0.983 RESID 175 (I): CA 61.682 61.682 63.296 -1.614 RESID 175 (I): H 7.612 7.612 7.339 0.273 RESID 176 (L): N 117.607 117.607 118.491 -0.884 RESID 176 (L): C 177.778 177.778 178.719 -0.941 RESID 176 (L): CA 55.175 55.175 57.635 -2.460 RESID 176 (L): H 7.639 7.639 7.248 0.391 RESID 177 (V): N 115.153 115.153 115.110 0.043 RESID 177 (V): C 176.264 176.264 178.229 -1.965 RESID 177 (V): CA 62.800 62.800 65.376 -2.576 RESID 177 (V): H 7.825 7.825 7.380 0.445 RESID 178 (L): N 115.964 115.964 119.407 -3.443 RESID 178 (L): C 177.397 177.397 177.992 -0.595 RESID 178 (L): CA 53.595 53.595 57.196 -3.601 RESID 178 (L): H 7.438 7.438 7.637 -0.199 RESID 179 (L): N 115.601 115.601 118.388 -2.787 RESID 179 (L): C 178.471 178.471 178.654 -0.183 RESID 179 (L): CA 54.354 54.354 57.394 -3.040 RESID 179 (L): H 7.841 7.841 7.262 0.579 RESID 180 (I): N 115.987 115.987 118.670 -2.683 RESID 180 (I): CA 64.072 64.072 64.219 -0.147 RESID 180 (I): H 7.818 7.818 7.537 0.281 RESID 181 (P): C 177.711 177.711 178.225 -0.514 RESID 181 (P): CA 62.637 62.637 65.163 -2.526 RESID 182 (L): N 115.512 115.512 118.712 -3.200 RESID 182 (L): C 178.099 178.099 178.895 -0.796 RESID 182 (L): CA 55.383 55.383 58.043 -2.660 RESID 182 (L): H 7.076 7.076 7.396 -0.320 RESID 183 (V): N 118.882 118.882 119.538 -0.656 RESID 183 (V): C 177.565 177.565 177.191 0.374 RESID 183 (V): CA 63.646 63.646 66.690 -3.044 RESID 183 (V): H 8.198 8.198 7.874 0.324 RESID 184 (F): N 118.338 118.338 119.634 -1.296 RESID 184 (F): C 177.952 177.952 177.222 0.730 RESID 184 (F): CA 59.073 59.073 61.260 -2.187 RESID 184 (F): H 7.711 7.711 7.557 0.154 RESID 185 (I): N 119.702 119.702 119.632 0.070 RESID 185 (I): C 177.224 177.224 177.786 -0.562 RESID 185 (I): CA 61.943 61.943 65.412 -3.469 RESID 185 (I): H 8.403 8.403 7.542 0.861 RESID 186 (Y): N 121.214 121.214 119.059 2.155 RESID 186 (Y): C 176.756 176.756 177.731 -0.975 RESID 186 (Y): CA 58.935 58.935 62.558 -3.623 RESID 186 (Y): H 8.383 8.383 8.211 0.172 RESID 187 (R): N 116.735 116.735 119.070 -2.335 RESID 187 (R): C 178.319 178.319 178.225 0.094 RESID 187 (R): CA 56.007 56.007 59.179 -3.172 RESID 187 (R): H 8.218 8.218 7.542 0.676 RESID 188 (K): N 118.514 118.514 118.147 0.367 RESID 188 (K): C 178.199 178.199 178.127 0.072 RESID 188 (K): CA 55.202 55.202 58.659 -3.457 RESID 188 (K): H 7.581 7.581 7.349 0.232 RESID 189 (Y): N 118.092 118.092 119.366 -1.274 RESID 189 (Y): C 176.618 176.618 176.097 0.521 RESID 189 (Y): CA 57.091 57.091 59.942 -2.851 RESID 189 (Y): H 7.831 7.831 7.764 0.067 RESID 190 (R): N 119.194 119.194 120.273 -1.079 RESID 190 (R): C 176.584 176.584 175.134 1.450 RESID 190 (R): CA 53.377 53.377 57.529 -4.152 RESID 190 (R): H 7.733 7.733 7.725 0.008 RESID 191 (K): N 120.820 120.820 121.911 -1.091 RESID 191 (K): C 176.700 176.700 174.868 1.832 RESID 191 (K): CA 53.412 53.412 55.686 -2.274 RESID 191 (K): H 7.720 7.720 8.225 -0.504 RESID 192 (R): N 122.029 122.029 121.957 0.072 RESID 192 (R): C 176.144 176.144 174.395 1.749 RESID 192 (R): CA 53.237 53.237 55.739 -2.502 RESID 192 (R): H 7.816 7.816 8.189 -0.373 RESID 193 (K): N 123.054 123.054 122.629 0.425 RESID 193 (K): C 175.657 175.657 175.609 0.048 RESID 193 (K): CA 53.070 53.070 56.177 -3.107 RESID 193 (K): H 8.094 8.094 8.556 -0.462 N HA C CA CB H RESID 169 (R): -1.827 ----- 0.679 -1.151 ----- 0.078 RESID 170 (L): -2.321 ----- 2.162 -3.287 ----- 0.474 RESID 171 (W): 2.516 ----- -1.249 -1.772 ----- 0.480 RESID 172 (L): -0.780 ----- -0.432 -3.140 ----- -0.517 RESID 173 (L): -1.198 ----- -1.125 -3.727 ----- 0.136 RESID 174 (T): -0.483 ----- -1.201 -1.864 ----- 0.189 RESID 175 (I): -2.919 ----- -0.983 -1.614 ----- 0.273 RESID 176 (L): -0.884 ----- -0.941 -2.460 ----- 0.391 RESID 177 (V): 0.043 ----- -1.965 -2.576 ----- 0.445 RESID 178 (L): -3.443 ----- -0.595 -3.601 ----- -0.199 RESID 179 (L): -2.787 ----- -0.183 -3.040 ----- 0.579 RESID 180 (I): -2.683 ----- ----- -0.147 ----- 0.281 RESID 181 (P): ----- ----- -0.514 -2.526 ----- ----- RESID 182 (L): -3.200 ----- -0.796 -2.660 ----- -0.320 RESID 183 (V): -0.656 ----- 0.374 -3.044 ----- 0.324 RESID 184 (F): -1.296 ----- 0.730 -2.187 ----- 0.154 RESID 185 (I): 0.070 ----- -0.562 -3.469 ----- 0.861 RESID 186 (Y): 2.155 ----- -0.975 -3.623 ----- 0.172 RESID 187 (R): -2.335 ----- 0.094 -3.172 ----- 0.676 RESID 188 (K): 0.367 ----- 0.072 -3.457 ----- 0.232 RESID 189 (Y): -1.274 ----- 0.521 -2.851 ----- 0.067 RESID 190 (R): -1.079 ----- 1.450 -4.152 ----- 0.008 RESID 191 (K): -1.091 ----- 1.832 -2.274 ----- -0.504 RESID 192 (R): 0.072 ----- 1.749 -2.502 ----- -0.373 RESID 193 (K): 0.425 ----- 0.048 -3.107 ----- -0.462 DATA CS_STAT_INFO N RMS: 1.828 ppm Count: 24 Average Difference: 1.025 +/- 1.546 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 25 Average Difference: 0.038 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 2.807 ppm Count: 26 Average Difference: 2.667 +/- 0.894 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: 0.397 ppm Count: 24 Average Difference: -0.144 +/- 0.378 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 174.818 1.106 RESID 168 (N): CA 50.858 50.858 52.928 -2.070 RESID 169 (R): N 122.349 122.349 118.908 3.441 RESID 169 (R): C 177.148 177.148 176.234 0.914 RESID 169 (R): CA 54.976 54.976 56.104 -1.128 RESID 169 (R): H 8.918 8.918 8.441 0.477 RESID 170 (L): N 120.068 120.068 122.596 -2.528 RESID 170 (L): C 179.582 179.582 177.620 1.962 RESID 170 (L): CA 54.401 54.401 57.662 -3.261 RESID 170 (L): H 8.395 8.395 8.122 0.273 RESID 171 (W): N 120.110 120.110 117.461 2.649 RESID 171 (W): C 177.703 177.703 178.934 -1.231 RESID 171 (W): CA 57.089 57.089 59.452 -2.363 RESID 171 (W): H 7.967 7.967 7.644 0.323 RESID 172 (L): N 120.127 120.127 120.466 -0.339 RESID 172 (L): C 178.035 178.035 178.267 -0.232 RESID 172 (L): CA 54.778 54.778 57.748 -2.970 RESID 172 (L): H 7.458 7.458 7.819 -0.361 RESID 173 (L): N 117.233 117.233 118.193 -0.960 RESID 173 (L): C 177.691 177.691 177.915 -0.224 RESID 173 (L): CA 54.782 54.782 58.834 -4.052 RESID 173 (L): H 7.746 7.746 7.603 0.143 RESID 174 (T): N 113.615 113.615 113.042 0.573 RESID 174 (T): C 175.536 175.536 176.980 -1.444 RESID 174 (T): CA 64.504 64.504 65.587 -1.083 RESID 174 (T): H 7.806 7.806 7.467 0.339 RESID 175 (I): N 118.908 118.908 120.861 -1.953 RESID 175 (I): C 176.703 176.703 177.967 -1.264 RESID 175 (I): CA 61.682 61.682 62.807 -1.125 RESID 175 (I): H 7.612 7.612 7.509 0.103 RESID 176 (L): N 117.607 117.607 120.167 -2.560 RESID 176 (L): C 177.778 177.778 178.569 -0.791 RESID 176 (L): CA 55.175 55.175 58.377 -3.202 RESID 176 (L): H 7.639 7.639 7.487 0.152 RESID 177 (V): N 115.153 115.153 114.922 0.231 RESID 177 (V): C 176.264 176.264 178.002 -1.738 RESID 177 (V): CA 62.800 62.800 65.433 -2.633 RESID 177 (V): H 7.825 7.825 7.191 0.634 RESID 178 (L): N 115.964 115.964 121.002 -5.038 RESID 178 (L): C 177.397 177.397 178.344 -0.947 RESID 178 (L): CA 53.595 53.595 57.638 -4.043 RESID 178 (L): H 7.438 7.438 7.557 -0.119 RESID 179 (L): N 115.601 115.601 119.690 -4.089 RESID 179 (L): C 178.471 178.471 178.685 -0.214 RESID 179 (L): CA 54.354 54.354 57.692 -3.338 RESID 179 (L): H 7.841 7.841 7.514 0.327 RESID 180 (I): N 115.987 115.987 119.411 -3.424 RESID 180 (I): CA 64.072 64.072 65.616 -1.544 RESID 180 (I): H 7.818 7.818 7.647 0.171 RESID 181 (P): C 177.711 177.711 178.343 -0.632 RESID 181 (P): CA 62.637 62.637 65.151 -2.514 RESID 182 (L): N 115.512 115.512 119.606 -4.094 RESID 182 (L): C 178.099 178.099 178.912 -0.813 RESID 182 (L): CA 55.383 55.383 58.465 -3.083 RESID 182 (L): H 7.076 7.076 7.765 -0.689 RESID 183 (V): N 118.882 118.882 119.068 -0.186 RESID 183 (V): C 177.565 177.565 177.504 0.061 RESID 183 (V): CA 63.646 63.646 65.790 -2.144 RESID 183 (V): H 8.198 8.198 7.602 0.596 RESID 184 (F): N 118.338 118.338 120.599 -2.261 RESID 184 (F): C 177.952 177.952 177.243 0.709 RESID 184 (F): CA 59.073 59.073 61.087 -2.014 RESID 184 (F): H 7.711 7.711 7.832 -0.121 RESID 185 (I): N 119.702 119.702 117.988 1.714 RESID 185 (I): C 177.224 177.224 176.766 0.458 RESID 185 (I): CA 61.943 61.943 65.389 -3.446 RESID 185 (I): H 8.403 8.403 7.541 0.862 RESID 186 (Y): N 121.214 121.214 119.576 1.638 RESID 186 (Y): C 176.756 176.756 177.995 -1.239 RESID 186 (Y): CA 58.935 58.935 62.566 -3.631 RESID 186 (Y): H 8.383 8.383 7.406 0.977 RESID 187 (R): N 116.735 116.735 118.037 -1.302 RESID 187 (R): C 178.319 178.319 178.479 -0.160 RESID 187 (R): CA 56.007 56.007 58.057 -2.050 RESID 187 (R): H 8.218 8.218 7.760 0.458 RESID 188 (K): N 118.514 118.514 119.359 -0.845 RESID 188 (K): C 178.199 178.199 178.667 -0.468 RESID 188 (K): CA 55.202 55.202 58.346 -3.144 RESID 188 (K): H 7.581 7.581 7.204 0.377 RESID 189 (Y): N 118.092 118.092 116.654 1.438 RESID 189 (Y): C 176.618 176.618 177.156 -0.538 RESID 189 (Y): CA 57.091 57.091 60.539 -3.449 RESID 189 (Y): H 7.831 7.831 7.750 0.081 RESID 190 (R): N 119.194 119.194 116.177 3.017 RESID 190 (R): C 176.584 176.584 175.066 1.518 RESID 190 (R): CA 53.377 53.377 56.872 -3.495 RESID 190 (R): H 7.733 7.733 7.659 0.074 RESID 191 (K): N 120.820 120.820 118.719 2.101 RESID 191 (K): C 176.700 176.700 175.124 1.576 RESID 191 (K): CA 53.412 53.412 57.215 -3.804 RESID 191 (K): H 7.720 7.720 8.349 -0.629 RESID 192 (R): N 122.029 122.029 121.444 0.585 RESID 192 (R): C 176.144 176.144 175.372 0.772 RESID 192 (R): CA 53.237 53.237 55.831 -2.595 RESID 192 (R): H 7.816 7.816 8.303 -0.487 RESID 193 (K): N 123.054 123.054 122.014 1.040 RESID 193 (K): C 175.657 175.657 176.197 -0.540 RESID 193 (K): CA 53.070 53.070 56.237 -3.167 RESID 193 (K): H 8.094 8.094 8.627 -0.533 N HA C CA CB H RESID 169 (R): 3.441 ----- 0.914 -1.128 ----- 0.477 RESID 170 (L): -2.528 ----- 1.962 -3.261 ----- 0.273 RESID 171 (W): 2.649 ----- -1.231 -2.363 ----- 0.323 RESID 172 (L): -0.339 ----- -0.232 -2.970 ----- -0.361 RESID 173 (L): -0.960 ----- -0.224 -4.052 ----- 0.143 RESID 174 (T): 0.573 ----- -1.444 -1.083 ----- 0.339 RESID 175 (I): -1.953 ----- -1.264 -1.125 ----- 0.103 RESID 176 (L): -2.560 ----- -0.791 -3.202 ----- 0.152 RESID 177 (V): 0.231 ----- -1.738 -2.633 ----- 0.634 RESID 178 (L): -5.038 ----- -0.947 -4.043 ----- -0.119 RESID 179 (L): -4.089 ----- -0.214 -3.338 ----- 0.327 RESID 180 (I): -3.424 ----- ----- -1.544 ----- 0.171 RESID 181 (P): ----- ----- -0.632 -2.514 ----- ----- RESID 182 (L): -4.094 ----- -0.813 -3.083 ----- -0.689 RESID 183 (V): -0.186 ----- 0.061 -2.144 ----- 0.596 RESID 184 (F): -2.261 ----- 0.709 -2.014 ----- -0.121 RESID 185 (I): 1.714 ----- 0.458 -3.446 ----- 0.862 RESID 186 (Y): 1.638 ----- -1.239 -3.631 ----- 0.977 RESID 187 (R): -1.302 ----- -0.160 -2.050 ----- 0.458 RESID 188 (K): -0.845 ----- -0.468 -3.144 ----- 0.377 RESID 189 (Y): 1.438 ----- -0.538 -3.449 ----- 0.081 RESID 190 (R): 3.017 ----- 1.518 -3.495 ----- 0.074 RESID 191 (K): 2.101 ----- 1.576 -3.804 ----- -0.629 RESID 192 (R): 0.585 ----- 0.772 -2.595 ----- -0.487 RESID 193 (K): 1.040 ----- -0.540 -3.167 ----- -0.533 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 24 Average Difference: 0.465 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 25 Average Difference: 0.136 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 2.879 ppm Count: 26 Average Difference: 2.744 +/- 0.887 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: 0.460 ppm Count: 24 Average Difference: -0.143 +/- 0.447 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 174.888 1.036 RESID 168 (N): CA 50.858 50.858 52.972 -2.114 RESID 169 (R): N 122.349 122.349 121.426 0.923 RESID 169 (R): C 177.148 177.148 176.752 0.396 RESID 169 (R): CA 54.976 54.976 56.826 -1.850 RESID 169 (R): H 8.918 8.918 8.681 0.237 RESID 170 (L): N 120.068 120.068 121.422 -1.354 RESID 170 (L): C 179.582 179.582 178.775 0.807 RESID 170 (L): CA 54.401 54.401 57.910 -3.509 RESID 170 (L): H 8.395 8.395 8.239 0.156 RESID 171 (W): N 120.110 120.110 118.403 1.707 RESID 171 (W): C 177.703 177.703 179.137 -1.434 RESID 171 (W): CA 57.089 57.089 59.659 -2.570 RESID 171 (W): H 7.967 7.967 8.150 -0.183 RESID 172 (L): N 120.127 120.127 120.887 -0.760 RESID 172 (L): C 178.035 178.035 178.517 -0.482 RESID 172 (L): CA 54.778 54.778 57.978 -3.200 RESID 172 (L): H 7.458 7.458 7.972 -0.514 RESID 173 (L): N 117.233 117.233 117.511 -0.278 RESID 173 (L): C 177.691 177.691 178.605 -0.914 RESID 173 (L): CA 54.782 54.782 58.668 -3.886 RESID 173 (L): H 7.746 7.746 7.623 0.123 RESID 174 (T): N 113.615 113.615 113.156 0.459 RESID 174 (T): C 175.536 175.536 176.706 -1.170 RESID 174 (T): CA 64.504 64.504 65.696 -1.192 RESID 174 (T): H 7.806 7.806 7.311 0.495 RESID 175 (I): N 118.908 118.908 121.897 -2.989 RESID 175 (I): C 176.703 176.703 177.751 -1.048 RESID 175 (I): CA 61.682 61.682 64.528 -2.846 RESID 175 (I): H 7.612 7.612 7.529 0.083 RESID 176 (L): N 117.607 117.607 119.908 -2.301 RESID 176 (L): C 177.778 177.778 178.544 -0.766 RESID 176 (L): CA 55.175 55.175 57.918 -2.743 RESID 176 (L): H 7.639 7.639 7.396 0.243 RESID 177 (V): N 115.153 115.153 114.875 0.278 RESID 177 (V): C 176.264 176.264 177.939 -1.675 RESID 177 (V): CA 62.800 62.800 65.346 -2.546 RESID 177 (V): H 7.825 7.825 7.185 0.640 RESID 178 (L): N 115.964 115.964 120.554 -4.590 RESID 178 (L): C 177.397 177.397 178.500 -1.103 RESID 178 (L): CA 53.595 53.595 57.500 -3.905 RESID 178 (L): H 7.438 7.438 7.541 -0.103 RESID 179 (L): N 115.601 115.601 119.212 -3.611 RESID 179 (L): C 178.471 178.471 178.538 -0.067 RESID 179 (L): CA 54.354 54.354 57.564 -3.210 RESID 179 (L): H 7.841 7.841 7.342 0.499 RESID 180 (I): N 115.987 115.987 117.590 -1.603 RESID 180 (I): CA 64.072 64.072 63.183 0.889 RESID 180 (I): H 7.818 7.818 7.548 0.270 RESID 181 (P): C 177.711 177.711 178.522 -0.811 RESID 181 (P): CA 62.637 62.637 64.794 -2.157 RESID 182 (L): N 115.512 115.512 119.723 -4.211 RESID 182 (L): C 178.099 178.099 179.004 -0.905 RESID 182 (L): CA 55.383 55.383 58.537 -3.154 RESID 182 (L): H 7.076 7.076 7.627 -0.551 RESID 183 (V): N 118.882 118.882 119.545 -0.663 RESID 183 (V): C 177.565 177.565 177.483 0.082 RESID 183 (V): CA 63.646 63.646 66.491 -2.845 RESID 183 (V): H 8.198 8.198 7.501 0.697 RESID 184 (F): N 118.338 118.338 119.474 -1.136 RESID 184 (F): C 177.952 177.952 177.591 0.361 RESID 184 (F): CA 59.073 59.073 60.617 -1.544 RESID 184 (F): H 7.711 7.711 7.577 0.134 RESID 185 (I): N 119.702 119.702 118.782 0.920 RESID 185 (I): C 177.224 177.224 177.857 -0.633 RESID 185 (I): CA 61.943 61.943 63.675 -1.732 RESID 185 (I): H 8.403 8.403 7.560 0.843 RESID 186 (Y): N 121.214 121.214 120.173 1.041 RESID 186 (Y): C 176.756 176.756 177.819 -1.063 RESID 186 (Y): CA 58.935 58.935 62.512 -3.577 RESID 186 (Y): H 8.383 8.383 7.667 0.716 RESID 187 (R): N 116.735 116.735 118.140 -1.405 RESID 187 (R): C 178.319 178.319 178.154 0.165 RESID 187 (R): CA 56.007 56.007 59.341 -3.334 RESID 187 (R): H 8.218 8.218 7.772 0.446 RESID 188 (K): N 118.514 118.514 118.284 0.230 RESID 188 (K): C 178.199 178.199 178.438 -0.239 RESID 188 (K): CA 55.202 55.202 58.918 -3.716 RESID 188 (K): H 7.581 7.581 7.601 -0.020 RESID 189 (Y): N 118.092 118.092 116.568 1.524 RESID 189 (Y): C 176.618 176.618 176.245 0.373 RESID 189 (Y): CA 57.091 57.091 60.314 -3.223 RESID 189 (Y): H 7.831 7.831 7.653 0.178 RESID 190 (R): N 119.194 119.194 117.891 1.303 RESID 190 (R): C 176.584 176.584 175.709 0.875 RESID 190 (R): CA 53.377 53.377 56.953 -3.576 RESID 190 (R): H 7.733 7.733 7.717 0.016 RESID 191 (K): N 120.820 120.820 119.943 0.877 RESID 191 (K): C 176.700 176.700 175.963 0.737 RESID 191 (K): CA 53.412 53.412 57.933 -4.521 RESID 191 (K): H 7.720 7.720 8.592 -0.872 RESID 192 (R): N 122.029 122.029 119.860 2.169 RESID 192 (R): C 176.144 176.144 175.575 0.569 RESID 192 (R): CA 53.237 53.237 55.594 -2.357 RESID 192 (R): H 7.816 7.816 8.292 -0.476 RESID 193 (K): N 123.054 123.054 122.492 0.562 RESID 193 (K): C 175.657 175.657 174.871 0.786 RESID 193 (K): CA 53.070 53.070 56.877 -3.808 RESID 193 (K): H 8.094 8.094 8.607 -0.513 N HA C CA CB H RESID 169 (R): 0.923 ----- 0.396 -1.850 ----- 0.237 RESID 170 (L): -1.354 ----- 0.807 -3.509 ----- 0.156 RESID 171 (W): 1.707 ----- -1.434 -2.570 ----- -0.183 RESID 172 (L): -0.760 ----- -0.482 -3.200 ----- -0.514 RESID 173 (L): -0.278 ----- -0.914 -3.886 ----- 0.123 RESID 174 (T): 0.459 ----- -1.170 -1.192 ----- 0.495 RESID 175 (I): -2.989 ----- -1.048 -2.846 ----- 0.083 RESID 176 (L): -2.301 ----- -0.766 -2.743 ----- 0.243 RESID 177 (V): 0.278 ----- -1.675 -2.546 ----- 0.640 RESID 178 (L): -4.590 ----- -1.103 -3.905 ----- -0.103 RESID 179 (L): -3.611 ----- -0.067 -3.210 ----- 0.499 RESID 180 (I): -1.603 ----- ----- 0.889 ----- 0.270 RESID 181 (P): ----- ----- -0.811 -2.157 ----- ----- RESID 182 (L): -4.211 ----- -0.905 -3.154 ----- -0.551 RESID 183 (V): -0.663 ----- 0.082 -2.845 ----- 0.697 RESID 184 (F): -1.136 ----- 0.361 -1.544 ----- 0.134 RESID 185 (I): 0.920 ----- -0.633 -1.732 ----- 0.843 RESID 186 (Y): 1.041 ----- -1.063 -3.577 ----- 0.716 RESID 187 (R): -1.405 ----- 0.165 -3.334 ----- 0.446 RESID 188 (K): 0.230 ----- -0.239 -3.716 ----- -0.020 RESID 189 (Y): 1.524 ----- 0.373 -3.223 ----- 0.178 RESID 190 (R): 1.303 ----- 0.875 -3.576 ----- 0.016 RESID 191 (K): 0.877 ----- 0.737 -4.521 ----- -0.872 RESID 192 (R): 2.169 ----- 0.569 -2.357 ----- -0.476 RESID 193 (K): 0.562 ----- 0.786 -3.808 ----- -0.513 DATA CS_STAT_INFO N RMS: 1.944 ppm Count: 24 Average Difference: 0.538 +/- 1.908 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 25 Average Difference: 0.245 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 2.984 ppm Count: 26 Average Difference: 2.778 +/- 1.111 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: 0.455 ppm Count: 24 Average Difference: -0.106 +/- 0.452 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 173.838 2.086 RESID 168 (N): CA 50.858 50.858 53.423 -2.565 RESID 169 (R): N 122.349 122.349 118.496 3.853 RESID 169 (R): C 177.148 177.148 176.362 0.786 RESID 169 (R): CA 54.976 54.976 55.920 -0.944 RESID 169 (R): H 8.918 8.918 8.226 0.692 RESID 170 (L): N 120.068 120.068 123.193 -3.125 RESID 170 (L): C 179.582 179.582 177.713 1.869 RESID 170 (L): CA 54.401 54.401 57.774 -3.373 RESID 170 (L): H 8.395 8.395 8.151 0.244 RESID 171 (W): N 120.110 120.110 117.842 2.268 RESID 171 (W): C 177.703 177.703 177.896 -0.193 RESID 171 (W): CA 57.089 57.089 59.348 -2.259 RESID 171 (W): H 7.967 7.967 8.228 -0.261 RESID 172 (L): N 120.127 120.127 120.061 0.066 RESID 172 (L): C 178.035 178.035 178.589 -0.554 RESID 172 (L): CA 54.778 54.778 57.206 -2.428 RESID 172 (L): H 7.458 7.458 6.558 0.900 RESID 173 (L): N 117.233 117.233 115.717 1.516 RESID 173 (L): C 177.691 177.691 179.010 -1.319 RESID 173 (L): CA 54.782 54.782 57.549 -2.767 RESID 173 (L): H 7.746 7.746 7.084 0.662 RESID 174 (T): N 113.615 113.615 112.687 0.928 RESID 174 (T): C 175.536 175.536 176.722 -1.186 RESID 174 (T): CA 64.504 64.504 65.771 -1.267 RESID 174 (T): H 7.806 7.806 7.586 0.220 RESID 175 (I): N 118.908 118.908 120.688 -1.780 RESID 175 (I): C 176.703 176.703 177.909 -1.206 RESID 175 (I): CA 61.682 61.682 62.718 -1.036 RESID 175 (I): H 7.612 7.612 7.289 0.323 RESID 176 (L): N 117.607 117.607 119.393 -1.786 RESID 176 (L): C 177.778 177.778 179.169 -1.391 RESID 176 (L): CA 55.175 55.175 58.139 -2.964 RESID 176 (L): H 7.639 7.639 7.522 0.117 RESID 177 (V): N 115.153 115.153 117.822 -2.669 RESID 177 (V): C 176.264 176.264 178.018 -1.754 RESID 177 (V): CA 62.800 62.800 65.638 -2.838 RESID 177 (V): H 7.825 7.825 7.597 0.228 RESID 178 (L): N 115.964 115.964 119.797 -3.833 RESID 178 (L): C 177.397 177.397 177.807 -0.410 RESID 178 (L): CA 53.595 53.595 57.401 -3.806 RESID 178 (L): H 7.438 7.438 7.539 -0.101 RESID 179 (L): N 115.601 115.601 118.186 -2.585 RESID 179 (L): C 178.471 178.471 178.888 -0.417 RESID 179 (L): CA 54.354 54.354 57.348 -2.994 RESID 179 (L): H 7.841 7.841 7.361 0.480 RESID 180 (I): N 115.987 115.987 117.349 -1.362 RESID 180 (I): CA 64.072 64.072 62.808 1.264 RESID 180 (I): H 7.818 7.818 7.566 0.252 RESID 181 (P): C 177.711 177.711 178.322 -0.611 RESID 181 (P): CA 62.637 62.637 64.772 -2.135 RESID 182 (L): N 115.512 115.512 118.475 -2.963 RESID 182 (L): C 178.099 178.099 178.424 -0.325 RESID 182 (L): CA 55.383 55.383 57.933 -2.550 RESID 182 (L): H 7.076 7.076 7.425 -0.349 RESID 183 (V): N 118.882 118.882 119.993 -1.111 RESID 183 (V): C 177.565 177.565 177.476 0.089 RESID 183 (V): CA 63.646 63.646 66.264 -2.618 RESID 183 (V): H 8.198 8.198 7.502 0.696 RESID 184 (F): N 118.338 118.338 119.338 -1.000 RESID 184 (F): C 177.952 177.952 177.108 0.844 RESID 184 (F): CA 59.073 59.073 61.160 -2.087 RESID 184 (F): H 7.711 7.711 7.427 0.284 RESID 185 (I): N 119.702 119.702 118.848 0.854 RESID 185 (I): C 177.224 177.224 178.199 -0.975 RESID 185 (I): CA 61.943 61.943 64.847 -2.904 RESID 185 (I): H 8.403 8.403 7.757 0.646 RESID 186 (Y): N 121.214 121.214 118.726 2.488 RESID 186 (Y): C 176.756 176.756 178.113 -1.357 RESID 186 (Y): CA 58.935 58.935 61.263 -2.328 RESID 186 (Y): H 8.383 8.383 7.845 0.538 RESID 187 (R): N 116.735 116.735 119.102 -2.367 RESID 187 (R): C 178.319 178.319 177.992 0.327 RESID 187 (R): CA 56.007 56.007 59.060 -3.053 RESID 187 (R): H 8.218 8.218 7.348 0.870 RESID 188 (K): N 118.514 118.514 117.489 1.025 RESID 188 (K): C 178.199 178.199 178.943 -0.744 RESID 188 (K): CA 55.202 55.202 58.467 -3.265 RESID 188 (K): H 7.581 7.581 7.290 0.291 RESID 189 (Y): N 118.092 118.092 117.042 1.050 RESID 189 (Y): C 176.618 176.618 176.205 0.413 RESID 189 (Y): CA 57.091 57.091 60.189 -3.098 RESID 189 (Y): H 7.831 7.831 7.692 0.139 RESID 190 (R): N 119.194 119.194 117.544 1.650 RESID 190 (R): C 176.584 176.584 176.280 0.304 RESID 190 (R): CA 53.377 53.377 57.596 -4.219 RESID 190 (R): H 7.733 7.733 7.506 0.227 RESID 191 (K): N 120.820 120.820 120.157 0.663 RESID 191 (K): C 176.700 176.700 176.419 0.281 RESID 191 (K): CA 53.412 53.412 56.487 -3.075 RESID 191 (K): H 7.720 7.720 8.442 -0.722 RESID 192 (R): N 122.029 122.029 120.496 1.533 RESID 192 (R): C 176.144 176.144 175.342 0.802 RESID 192 (R): CA 53.237 53.237 56.533 -3.296 RESID 192 (R): H 7.816 7.816 8.036 -0.220 RESID 193 (K): N 123.054 123.054 120.552 2.502 RESID 193 (K): C 175.657 175.657 176.261 -0.604 RESID 193 (K): CA 53.070 53.070 56.747 -3.677 RESID 193 (K): H 8.094 8.094 8.564 -0.470 N HA C CA CB H RESID 169 (R): 3.853 ----- 0.786 -0.944 ----- 0.692 RESID 170 (L): -3.125 ----- 1.869 -3.373 ----- 0.244 RESID 171 (W): 2.268 ----- -0.193 -2.259 ----- -0.261 RESID 172 (L): 0.066 ----- -0.554 -2.428 ----- 0.900 RESID 173 (L): 1.516 ----- -1.319 -2.767 ----- 0.662 RESID 174 (T): 0.928 ----- -1.186 -1.267 ----- 0.220 RESID 175 (I): -1.780 ----- -1.206 -1.036 ----- 0.323 RESID 176 (L): -1.786 ----- -1.391 -2.964 ----- 0.117 RESID 177 (V): -2.669 ----- -1.754 -2.838 ----- 0.228 RESID 178 (L): -3.833 ----- -0.410 -3.806 ----- -0.101 RESID 179 (L): -2.585 ----- -0.417 -2.994 ----- 0.480 RESID 180 (I): -1.362 ----- ----- 1.264 ----- 0.252 RESID 181 (P): ----- ----- -0.611 -2.135 ----- ----- RESID 182 (L): -2.963 ----- -0.325 -2.550 ----- -0.349 RESID 183 (V): -1.111 ----- 0.089 -2.618 ----- 0.696 RESID 184 (F): -1.000 ----- 0.844 -2.087 ----- 0.284 RESID 185 (I): 0.854 ----- -0.975 -2.904 ----- 0.646 RESID 186 (Y): 2.488 ----- -1.357 -2.328 ----- 0.538 RESID 187 (R): -2.367 ----- 0.327 -3.053 ----- 0.870 RESID 188 (K): 1.025 ----- -0.744 -3.265 ----- 0.291 RESID 189 (Y): 1.050 ----- 0.413 -3.098 ----- 0.139 RESID 190 (R): 1.650 ----- 0.304 -4.219 ----- 0.227 RESID 191 (K): 0.663 ----- 0.281 -3.075 ----- -0.722 RESID 192 (R): 1.533 ----- 0.802 -3.296 ----- -0.220 RESID 193 (K): 2.502 ----- -0.604 -3.677 ----- -0.470 DATA CS_STAT_INFO N RMS: 2.112 ppm Count: 24 Average Difference: 0.174 +/- 2.150 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 25 Average Difference: 0.210 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 2.769 ppm Count: 26 Average Difference: 2.549 +/- 1.103 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: 0.478 ppm Count: 24 Average Difference: -0.237 +/- 0.424 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 176.024 -0.100 RESID 168 (N): CA 50.858 50.858 54.064 -3.206 RESID 169 (R): N 122.349 122.349 118.720 3.629 RESID 169 (R): C 177.148 177.148 177.414 -0.266 RESID 169 (R): CA 54.976 54.976 56.666 -1.690 RESID 169 (R): H 8.918 8.918 8.239 0.679 RESID 170 (L): N 120.068 120.068 124.252 -4.184 RESID 170 (L): C 179.582 179.582 177.858 1.724 RESID 170 (L): CA 54.401 54.401 57.954 -3.553 RESID 170 (L): H 8.395 8.395 8.295 0.100 RESID 171 (W): N 120.110 120.110 117.671 2.439 RESID 171 (W): C 177.703 177.703 178.165 -0.462 RESID 171 (W): CA 57.089 57.089 58.891 -1.802 RESID 171 (W): H 7.967 7.967 8.609 -0.642 RESID 172 (L): N 120.127 120.127 121.597 -1.470 RESID 172 (L): C 178.035 178.035 178.315 -0.280 RESID 172 (L): CA 54.778 54.778 57.296 -2.518 RESID 172 (L): H 7.458 7.458 6.988 0.470 RESID 173 (L): N 117.233 117.233 117.359 -0.126 RESID 173 (L): C 177.691 177.691 178.745 -1.054 RESID 173 (L): CA 54.782 54.782 57.920 -3.138 RESID 173 (L): H 7.746 7.746 7.323 0.423 RESID 174 (T): N 113.615 113.615 113.301 0.314 RESID 174 (T): C 175.536 175.536 176.305 -0.769 RESID 174 (T): CA 64.504 64.504 65.635 -1.131 RESID 174 (T): H 7.806 7.806 7.558 0.248 RESID 175 (I): N 118.908 118.908 120.347 -1.439 RESID 175 (I): C 176.703 176.703 178.042 -1.339 RESID 175 (I): CA 61.682 61.682 62.917 -1.235 RESID 175 (I): H 7.612 7.612 7.143 0.469 RESID 176 (L): N 117.607 117.607 119.968 -2.361 RESID 176 (L): C 177.778 177.778 179.161 -1.383 RESID 176 (L): CA 55.175 55.175 57.760 -2.585 RESID 176 (L): H 7.639 7.639 7.489 0.150 RESID 177 (V): N 115.153 115.153 115.804 -0.651 RESID 177 (V): C 176.264 176.264 177.833 -1.569 RESID 177 (V): CA 62.800 62.800 65.369 -2.569 RESID 177 (V): H 7.825 7.825 7.189 0.636 RESID 178 (L): N 115.964 115.964 119.224 -3.260 RESID 178 (L): C 177.397 177.397 178.006 -0.609 RESID 178 (L): CA 53.595 53.595 56.930 -3.335 RESID 178 (L): H 7.438 7.438 7.546 -0.108 RESID 179 (L): N 115.601 115.601 118.486 -2.885 RESID 179 (L): C 178.471 178.471 178.755 -0.284 RESID 179 (L): CA 54.354 54.354 57.383 -3.029 RESID 179 (L): H 7.841 7.841 7.370 0.471 RESID 180 (I): N 115.987 115.987 117.227 -1.240 RESID 180 (I): CA 64.072 64.072 62.887 1.185 RESID 180 (I): H 7.818 7.818 7.523 0.295 RESID 181 (P): C 177.711 177.711 178.352 -0.641 RESID 181 (P): CA 62.637 62.637 64.666 -2.029 RESID 182 (L): N 115.512 115.512 119.866 -4.354 RESID 182 (L): C 178.099 178.099 178.786 -0.687 RESID 182 (L): CA 55.383 55.383 58.575 -3.192 RESID 182 (L): H 7.076 7.076 7.658 -0.582 RESID 183 (V): N 118.882 118.882 119.432 -0.550 RESID 183 (V): C 177.565 177.565 177.746 -0.181 RESID 183 (V): CA 63.646 63.646 66.205 -2.559 RESID 183 (V): H 8.198 8.198 7.457 0.741 RESID 184 (F): N 118.338 118.338 120.233 -1.895 RESID 184 (F): C 177.952 177.952 177.461 0.491 RESID 184 (F): CA 59.073 59.073 61.411 -2.338 RESID 184 (F): H 7.711 7.711 7.530 0.181 RESID 185 (I): N 119.702 119.702 119.185 0.517 RESID 185 (I): C 177.224 177.224 177.626 -0.402 RESID 185 (I): CA 61.943 61.943 65.262 -3.319 RESID 185 (I): H 8.403 8.403 7.609 0.794 RESID 186 (Y): N 121.214 121.214 120.165 1.049 RESID 186 (Y): C 176.756 176.756 177.570 -0.814 RESID 186 (Y): CA 58.935 58.935 62.325 -3.390 RESID 186 (Y): H 8.383 8.383 7.724 0.659 RESID 187 (R): N 116.735 116.735 117.894 -1.159 RESID 187 (R): C 178.319 178.319 176.995 1.324 RESID 187 (R): CA 56.007 56.007 59.224 -3.217 RESID 187 (R): H 8.218 8.218 7.475 0.743 RESID 188 (K): N 118.514 118.514 117.220 1.294 RESID 188 (K): C 178.199 178.199 178.009 0.190 RESID 188 (K): CA 55.202 55.202 58.617 -3.415 RESID 188 (K): H 7.581 7.581 7.286 0.295 RESID 189 (Y): N 118.092 118.092 116.663 1.429 RESID 189 (Y): C 176.618 176.618 176.724 -0.106 RESID 189 (Y): CA 57.091 57.091 60.691 -3.600 RESID 189 (Y): H 7.831 7.831 7.427 0.404 RESID 190 (R): N 119.194 119.194 117.091 2.103 RESID 190 (R): C 176.584 176.584 175.165 1.419 RESID 190 (R): CA 53.377 53.377 55.092 -1.715 RESID 190 (R): H 7.733 7.733 7.422 0.311 RESID 191 (K): N 120.820 120.820 119.648 1.172 RESID 191 (K): C 176.700 176.700 175.793 0.907 RESID 191 (K): CA 53.412 53.412 56.393 -2.981 RESID 191 (K): H 7.720 7.720 8.459 -0.739 RESID 192 (R): N 122.029 122.029 119.991 2.038 RESID 192 (R): C 176.144 176.144 175.181 0.963 RESID 192 (R): CA 53.237 53.237 55.946 -2.709 RESID 192 (R): H 7.816 7.816 8.183 -0.367 RESID 193 (K): N 123.054 123.054 122.878 0.176 RESID 193 (K): C 175.657 175.657 175.854 -0.197 RESID 193 (K): CA 53.070 53.070 56.793 -3.723 RESID 193 (K): H 8.094 8.094 8.618 -0.524 N HA C CA CB H RESID 169 (R): 3.629 ----- -0.266 -1.690 ----- 0.679 RESID 170 (L): -4.184 ----- 1.724 -3.553 ----- 0.100 RESID 171 (W): 2.439 ----- -0.462 -1.802 ----- -0.642 RESID 172 (L): -1.470 ----- -0.280 -2.518 ----- 0.470 RESID 173 (L): -0.126 ----- -1.054 -3.138 ----- 0.423 RESID 174 (T): 0.314 ----- -0.769 -1.131 ----- 0.248 RESID 175 (I): -1.439 ----- -1.339 -1.235 ----- 0.469 RESID 176 (L): -2.361 ----- -1.383 -2.585 ----- 0.150 RESID 177 (V): -0.651 ----- -1.569 -2.569 ----- 0.636 RESID 178 (L): -3.260 ----- -0.609 -3.335 ----- -0.108 RESID 179 (L): -2.885 ----- -0.284 -3.029 ----- 0.471 RESID 180 (I): -1.240 ----- ----- 1.185 ----- 0.295 RESID 181 (P): ----- ----- -0.641 -2.029 ----- ----- RESID 182 (L): -4.354 ----- -0.687 -3.192 ----- -0.582 RESID 183 (V): -0.550 ----- -0.181 -2.559 ----- 0.741 RESID 184 (F): -1.895 ----- 0.491 -2.338 ----- 0.181 RESID 185 (I): 0.517 ----- -0.402 -3.319 ----- 0.794 RESID 186 (Y): 1.049 ----- -0.814 -3.390 ----- 0.659 RESID 187 (R): -1.159 ----- 1.324 -3.217 ----- 0.743 RESID 188 (K): 1.294 ----- 0.190 -3.415 ----- 0.295 RESID 189 (Y): 1.429 ----- -0.106 -3.600 ----- 0.404 RESID 190 (R): 2.103 ----- 1.419 -1.715 ----- 0.311 RESID 191 (K): 1.172 ----- 0.907 -2.981 ----- -0.739 RESID 192 (R): 2.038 ----- 0.963 -2.709 ----- -0.367 RESID 193 (K): 0.176 ----- -0.197 -3.723 ----- -0.524 DATA CS_STAT_INFO N RMS: 2.109 ppm Count: 24 Average Difference: 0.392 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 25 Average Difference: 0.165 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 2.772 ppm Count: 26 Average Difference: 2.569 +/- 1.062 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: 0.506 ppm Count: 24 Average Difference: -0.213 +/- 0.469 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 175.450 0.474 RESID 168 (N): CA 50.858 50.858 53.379 -2.521 RESID 169 (R): N 122.349 122.349 119.128 3.221 RESID 169 (R): C 177.148 177.148 177.230 -0.082 RESID 169 (R): CA 54.976 54.976 56.107 -1.131 RESID 169 (R): H 8.918 8.918 8.790 0.128 RESID 170 (L): N 120.068 120.068 122.365 -2.297 RESID 170 (L): C 179.582 179.582 178.010 1.572 RESID 170 (L): CA 54.401 54.401 58.189 -3.788 RESID 170 (L): H 8.395 8.395 8.184 0.211 RESID 171 (W): N 120.110 120.110 119.528 0.582 RESID 171 (W): C 177.703 177.703 178.561 -0.858 RESID 171 (W): CA 57.089 57.089 59.315 -2.225 RESID 171 (W): H 7.967 7.967 8.051 -0.084 RESID 172 (L): N 120.127 120.127 121.706 -1.579 RESID 172 (L): C 178.035 178.035 177.909 0.126 RESID 172 (L): CA 54.778 54.778 57.297 -2.519 RESID 172 (L): H 7.458 7.458 6.907 0.551 RESID 173 (L): N 117.233 117.233 116.378 0.855 RESID 173 (L): C 177.691 177.691 179.158 -1.467 RESID 173 (L): CA 54.782 54.782 57.866 -3.084 RESID 173 (L): H 7.746 7.746 7.369 0.377 RESID 174 (T): N 113.615 113.615 114.367 -0.752 RESID 174 (T): C 175.536 175.536 176.947 -1.411 RESID 174 (T): CA 64.504 64.504 65.899 -1.395 RESID 174 (T): H 7.806 7.806 7.314 0.492 RESID 175 (I): N 118.908 118.908 120.490 -1.582 RESID 175 (I): C 176.703 176.703 177.554 -0.851 RESID 175 (I): CA 61.682 61.682 63.971 -2.289 RESID 175 (I): H 7.612 7.612 7.325 0.287 RESID 176 (L): N 117.607 117.607 118.403 -0.796 RESID 176 (L): C 177.778 177.778 178.865 -1.087 RESID 176 (L): CA 55.175 55.175 57.708 -2.533 RESID 176 (L): H 7.639 7.639 7.321 0.318 RESID 177 (V): N 115.153 115.153 115.546 -0.393 RESID 177 (V): C 176.264 176.264 177.993 -1.729 RESID 177 (V): CA 62.800 62.800 65.407 -2.607 RESID 177 (V): H 7.825 7.825 7.129 0.696 RESID 178 (L): N 115.964 115.964 120.247 -4.283 RESID 178 (L): C 177.397 177.397 178.332 -0.935 RESID 178 (L): CA 53.595 53.595 57.343 -3.748 RESID 178 (L): H 7.438 7.438 7.311 0.127 RESID 179 (L): N 115.601 115.601 119.430 -3.829 RESID 179 (L): C 178.471 178.471 178.616 -0.145 RESID 179 (L): CA 54.354 54.354 57.834 -3.480 RESID 179 (L): H 7.841 7.841 7.508 0.333 RESID 180 (I): N 115.987 115.987 117.838 -1.851 RESID 180 (I): CA 64.072 64.072 63.521 0.551 RESID 180 (I): H 7.818 7.818 7.510 0.308 RESID 181 (P): C 177.711 177.711 178.614 -0.903 RESID 181 (P): CA 62.637 62.637 65.459 -2.822 RESID 182 (L): N 115.512 115.512 119.182 -3.670 RESID 182 (L): C 178.099 178.099 178.910 -0.811 RESID 182 (L): CA 55.383 55.383 58.633 -3.250 RESID 182 (L): H 7.076 7.076 7.586 -0.510 RESID 183 (V): N 118.882 118.882 119.157 -0.275 RESID 183 (V): C 177.565 177.565 177.156 0.409 RESID 183 (V): CA 63.646 63.646 66.236 -2.590 RESID 183 (V): H 8.198 8.198 7.721 0.477 RESID 184 (F): N 118.338 118.338 120.214 -1.876 RESID 184 (F): C 177.952 177.952 177.271 0.681 RESID 184 (F): CA 59.073 59.073 60.795 -1.722 RESID 184 (F): H 7.711 7.711 7.737 -0.026 RESID 185 (I): N 119.702 119.702 119.925 -0.223 RESID 185 (I): C 177.224 177.224 176.963 0.261 RESID 185 (I): CA 61.943 61.943 65.003 -3.060 RESID 185 (I): H 8.403 8.403 7.994 0.409 RESID 186 (Y): N 121.214 121.214 120.117 1.097 RESID 186 (Y): C 176.756 176.756 177.327 -0.571 RESID 186 (Y): CA 58.935 58.935 62.469 -3.534 RESID 186 (Y): H 8.383 8.383 7.718 0.665 RESID 187 (R): N 116.735 116.735 118.598 -1.863 RESID 187 (R): C 178.319 178.319 178.386 -0.067 RESID 187 (R): CA 56.007 56.007 58.513 -2.506 RESID 187 (R): H 8.218 8.218 7.789 0.429 RESID 188 (K): N 118.514 118.514 118.846 -0.332 RESID 188 (K): C 178.199 178.199 179.009 -0.810 RESID 188 (K): CA 55.202 55.202 59.056 -3.853 RESID 188 (K): H 7.581 7.581 7.221 0.360 RESID 189 (Y): N 118.092 118.092 117.656 0.436 RESID 189 (Y): C 176.618 176.618 176.152 0.466 RESID 189 (Y): CA 57.091 57.091 61.157 -4.066 RESID 189 (Y): H 7.831 7.831 7.601 0.230 RESID 190 (R): N 119.194 119.194 117.540 1.654 RESID 190 (R): C 176.584 176.584 176.377 0.207 RESID 190 (R): CA 53.377 53.377 57.548 -4.171 RESID 190 (R): H 7.733 7.733 8.086 -0.353 RESID 191 (K): N 120.820 120.820 120.385 0.435 RESID 191 (K): C 176.700 176.700 175.720 0.980 RESID 191 (K): CA 53.412 53.412 56.019 -2.607 RESID 191 (K): H 7.720 7.720 7.582 0.138 RESID 192 (R): N 122.029 122.029 118.048 3.981 RESID 192 (R): C 176.144 176.144 174.396 1.748 RESID 192 (R): CA 53.237 53.237 55.378 -2.141 RESID 192 (R): H 7.816 7.816 8.150 -0.334 RESID 193 (K): N 123.054 123.054 119.415 3.639 RESID 193 (K): C 175.657 175.657 175.194 0.463 RESID 193 (K): CA 53.070 53.070 56.145 -3.075 RESID 193 (K): H 8.094 8.094 8.877 -0.783 N HA C CA CB H RESID 169 (R): 3.221 ----- -0.082 -1.131 ----- 0.128 RESID 170 (L): -2.297 ----- 1.572 -3.788 ----- 0.211 RESID 171 (W): 0.582 ----- -0.858 -2.225 ----- -0.084 RESID 172 (L): -1.579 ----- 0.126 -2.519 ----- 0.551 RESID 173 (L): 0.855 ----- -1.467 -3.084 ----- 0.377 RESID 174 (T): -0.752 ----- -1.411 -1.395 ----- 0.492 RESID 175 (I): -1.582 ----- -0.851 -2.289 ----- 0.287 RESID 176 (L): -0.796 ----- -1.087 -2.533 ----- 0.318 RESID 177 (V): -0.393 ----- -1.729 -2.607 ----- 0.696 RESID 178 (L): -4.283 ----- -0.935 -3.748 ----- 0.127 RESID 179 (L): -3.829 ----- -0.145 -3.480 ----- 0.333 RESID 180 (I): -1.851 ----- ----- 0.551 ----- 0.308 RESID 181 (P): ----- ----- -0.903 -2.822 ----- ----- RESID 182 (L): -3.670 ----- -0.811 -3.250 ----- -0.510 RESID 183 (V): -0.275 ----- 0.409 -2.590 ----- 0.477 RESID 184 (F): -1.876 ----- 0.681 -1.722 ----- -0.026 RESID 185 (I): -0.223 ----- 0.261 -3.060 ----- 0.409 RESID 186 (Y): 1.097 ----- -0.571 -3.534 ----- 0.665 RESID 187 (R): -1.863 ----- -0.067 -2.506 ----- 0.429 RESID 188 (K): -0.332 ----- -0.810 -3.853 ----- 0.360 RESID 189 (Y): 0.436 ----- 0.466 -4.066 ----- 0.230 RESID 190 (R): 1.654 ----- 0.207 -4.171 ----- -0.353 RESID 191 (K): 0.435 ----- 0.980 -2.607 ----- 0.138 RESID 192 (R): 3.981 ----- 1.748 -2.141 ----- -0.334 RESID 193 (K): 3.639 ----- 0.463 -3.075 ----- -0.783 DATA CS_STAT_INFO N RMS: 2.176 ppm Count: 24 Average Difference: 0.404 +/- 2.184 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 25 Average Difference: 0.174 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 2.880 ppm Count: 26 Average Difference: 2.699 +/- 1.024 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: 0.407 ppm Count: 24 Average Difference: -0.185 +/- 0.370 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 173.455 2.469 RESID 168 (N): CA 50.858 50.858 52.023 -1.165 RESID 169 (R): N 122.349 122.349 119.954 2.395 RESID 169 (R): C 177.148 177.148 176.577 0.571 RESID 169 (R): CA 54.976 54.976 54.810 0.166 RESID 169 (R): H 8.918 8.918 8.198 0.720 RESID 170 (L): N 120.068 120.068 121.849 -1.781 RESID 170 (L): C 179.582 179.582 178.263 1.319 RESID 170 (L): CA 54.401 54.401 58.200 -3.799 RESID 170 (L): H 8.395 8.395 7.736 0.659 RESID 171 (W): N 120.110 120.110 118.014 2.096 RESID 171 (W): C 177.703 177.703 179.378 -1.675 RESID 171 (W): CA 57.089 57.089 58.303 -1.214 RESID 171 (W): H 7.967 7.967 7.592 0.375 RESID 172 (L): N 120.127 120.127 120.390 -0.263 RESID 172 (L): C 178.035 178.035 178.726 -0.691 RESID 172 (L): CA 54.778 54.778 57.576 -2.798 RESID 172 (L): H 7.458 7.458 7.708 -0.250 RESID 173 (L): N 117.233 117.233 118.779 -1.546 RESID 173 (L): C 177.691 177.691 178.377 -0.686 RESID 173 (L): CA 54.782 54.782 58.177 -3.395 RESID 173 (L): H 7.746 7.746 7.494 0.252 RESID 174 (T): N 113.615 113.615 114.983 -1.368 RESID 174 (T): C 175.536 175.536 176.701 -1.165 RESID 174 (T): CA 64.504 64.504 65.994 -1.490 RESID 174 (T): H 7.806 7.806 7.584 0.222 RESID 175 (I): N 118.908 118.908 120.906 -1.998 RESID 175 (I): C 176.703 176.703 177.209 -0.506 RESID 175 (I): CA 61.682 61.682 64.254 -2.572 RESID 175 (I): H 7.612 7.612 7.458 0.154 RESID 176 (L): N 117.607 117.607 120.335 -2.728 RESID 176 (L): C 177.778 177.778 178.600 -0.822 RESID 176 (L): CA 55.175 55.175 58.199 -3.024 RESID 176 (L): H 7.639 7.639 7.511 0.128 RESID 177 (V): N 115.153 115.153 115.087 0.066 RESID 177 (V): C 176.264 176.264 178.398 -2.134 RESID 177 (V): CA 62.800 62.800 65.696 -2.896 RESID 177 (V): H 7.825 7.825 7.276 0.549 RESID 178 (L): N 115.964 115.964 120.338 -4.374 RESID 178 (L): C 177.397 177.397 178.244 -0.847 RESID 178 (L): CA 53.595 53.595 57.553 -3.958 RESID 178 (L): H 7.438 7.438 7.522 -0.084 RESID 179 (L): N 115.601 115.601 119.350 -3.749 RESID 179 (L): C 178.471 178.471 178.492 -0.021 RESID 179 (L): CA 54.354 54.354 57.742 -3.388 RESID 179 (L): H 7.841 7.841 7.344 0.497 RESID 180 (I): N 115.987 115.987 118.261 -2.274 RESID 180 (I): CA 64.072 64.072 64.464 -0.392 RESID 180 (I): H 7.818 7.818 7.628 0.190 RESID 181 (P): C 177.711 177.711 178.149 -0.438 RESID 181 (P): CA 62.637 62.637 65.342 -2.705 RESID 182 (L): N 115.512 115.512 118.830 -3.318 RESID 182 (L): C 178.099 178.099 178.703 -0.604 RESID 182 (L): CA 55.383 55.383 58.093 -2.710 RESID 182 (L): H 7.076 7.076 7.380 -0.304 RESID 183 (V): N 118.882 118.882 119.349 -0.467 RESID 183 (V): C 177.565 177.565 177.462 0.103 RESID 183 (V): CA 63.646 63.646 66.314 -2.668 RESID 183 (V): H 8.198 8.198 7.746 0.452 RESID 184 (F): N 118.338 118.338 119.903 -1.565 RESID 184 (F): C 177.952 177.952 177.115 0.837 RESID 184 (F): CA 59.073 59.073 60.968 -1.895 RESID 184 (F): H 7.711 7.711 7.555 0.156 RESID 185 (I): N 119.702 119.702 119.037 0.665 RESID 185 (I): C 177.224 177.224 177.945 -0.721 RESID 185 (I): CA 61.943 61.943 65.294 -3.351 RESID 185 (I): H 8.403 8.403 7.534 0.869 RESID 186 (Y): N 121.214 121.214 118.380 2.834 RESID 186 (Y): C 176.756 176.756 177.833 -1.077 RESID 186 (Y): CA 58.935 58.935 61.489 -2.554 RESID 186 (Y): H 8.383 8.383 7.761 0.622 RESID 187 (R): N 116.735 116.735 119.303 -2.568 RESID 187 (R): C 178.319 178.319 177.218 1.101 RESID 187 (R): CA 56.007 56.007 59.461 -3.454 RESID 187 (R): H 8.218 8.218 7.466 0.752 RESID 188 (K): N 118.514 118.514 117.116 1.398 RESID 188 (K): C 178.199 178.199 177.928 0.271 RESID 188 (K): CA 55.202 55.202 58.545 -3.343 RESID 188 (K): H 7.581 7.581 7.351 0.230 RESID 189 (Y): N 118.092 118.092 118.947 -0.855 RESID 189 (Y): C 176.618 176.618 175.578 1.040 RESID 189 (Y): CA 57.091 57.091 59.818 -2.727 RESID 189 (Y): H 7.831 7.831 7.461 0.370 RESID 190 (R): N 119.194 119.194 117.380 1.814 RESID 190 (R): C 176.584 176.584 175.309 1.275 RESID 190 (R): CA 53.377 53.377 57.238 -3.861 RESID 190 (R): H 7.733 7.733 7.648 0.085 RESID 191 (K): N 120.820 120.820 119.902 0.918 RESID 191 (K): C 176.700 176.700 176.635 0.065 RESID 191 (K): CA 53.412 53.412 56.637 -3.225 RESID 191 (K): H 7.720 7.720 8.322 -0.602 RESID 192 (R): N 122.029 122.029 119.552 2.477 RESID 192 (R): C 176.144 176.144 176.238 -0.094 RESID 192 (R): CA 53.237 53.237 55.879 -2.642 RESID 192 (R): H 7.816 7.816 8.441 -0.625 RESID 193 (K): N 123.054 123.054 121.606 1.448 RESID 193 (K): C 175.657 175.657 175.868 -0.211 RESID 193 (K): CA 53.070 53.070 56.557 -3.487 RESID 193 (K): H 8.094 8.094 8.116 -0.022 N HA C CA CB H RESID 169 (R): 2.395 ----- 0.571 0.166 ----- 0.720 RESID 170 (L): -1.781 ----- 1.319 -3.799 ----- 0.659 RESID 171 (W): 2.096 ----- -1.675 -1.214 ----- 0.375 RESID 172 (L): -0.263 ----- -0.691 -2.798 ----- -0.250 RESID 173 (L): -1.546 ----- -0.686 -3.395 ----- 0.252 RESID 174 (T): -1.368 ----- -1.165 -1.490 ----- 0.222 RESID 175 (I): -1.998 ----- -0.506 -2.572 ----- 0.154 RESID 176 (L): -2.728 ----- -0.822 -3.024 ----- 0.128 RESID 177 (V): 0.066 ----- -2.134 -2.896 ----- 0.549 RESID 178 (L): -4.374 ----- -0.847 -3.958 ----- -0.084 RESID 179 (L): -3.749 ----- -0.021 -3.388 ----- 0.497 RESID 180 (I): -2.274 ----- ----- -0.392 ----- 0.190 RESID 181 (P): ----- ----- -0.438 -2.705 ----- ----- RESID 182 (L): -3.318 ----- -0.604 -2.710 ----- -0.304 RESID 183 (V): -0.467 ----- 0.103 -2.668 ----- 0.452 RESID 184 (F): -1.565 ----- 0.837 -1.895 ----- 0.156 RESID 185 (I): 0.665 ----- -0.721 -3.351 ----- 0.869 RESID 186 (Y): 2.834 ----- -1.077 -2.554 ----- 0.622 RESID 187 (R): -2.568 ----- 1.101 -3.454 ----- 0.752 RESID 188 (K): 1.398 ----- 0.271 -3.343 ----- 0.230 RESID 189 (Y): -0.855 ----- 1.040 -2.727 ----- 0.370 RESID 190 (R): 1.814 ----- 1.275 -3.861 ----- 0.085 RESID 191 (K): 0.918 ----- 0.065 -3.225 ----- -0.602 RESID 192 (R): 2.477 ----- -0.094 -2.642 ----- -0.625 RESID 193 (K): 1.448 ----- -0.211 -3.487 ----- -0.022 DATA CS_STAT_INFO N RMS: 2.153 ppm Count: 24 Average Difference: 0.531 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 25 Average Difference: 0.106 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 2.831 ppm Count: 26 Average Difference: 2.636 +/- 1.053 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: 0.451 ppm Count: 24 Average Difference: -0.225 +/- 0.399 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 168 (N): C 175.924 175.924 174.983 0.941 RESID 168 (N): CA 50.858 50.858 52.293 -1.435 RESID 169 (R): N 122.349 122.349 120.101 2.248 RESID 169 (R): C 177.148 177.148 176.831 0.317 RESID 169 (R): CA 54.976 54.976 56.310 -1.334 RESID 169 (R): H 8.918 8.918 8.338 0.580 RESID 170 (L): N 120.068 120.068 121.904 -1.836 RESID 170 (L): C 179.582 179.582 178.457 1.125 RESID 170 (L): CA 54.401 54.401 57.857 -3.456 RESID 170 (L): H 8.395 8.395 8.338 0.057 RESID 171 (W): N 120.110 120.110 119.478 0.632 RESID 171 (W): C 177.703 177.703 179.032 -1.329 RESID 171 (W): CA 57.089 57.089 60.445 -3.356 RESID 171 (W): H 7.967 7.967 8.387 -0.420 RESID 172 (L): N 120.127 120.127 120.215 -0.088 RESID 172 (L): C 178.035 178.035 178.962 -0.927 RESID 172 (L): CA 54.778 54.778 58.005 -3.227 RESID 172 (L): H 7.458 7.458 7.529 -0.071 RESID 173 (L): N 117.233 117.233 117.141 0.092 RESID 173 (L): C 177.691 177.691 179.347 -1.656 RESID 173 (L): CA 54.782 54.782 57.865 -3.083 RESID 173 (L): H 7.746 7.746 7.444 0.302 RESID 174 (T): N 113.615 113.615 114.202 -0.587 RESID 174 (T): C 175.536 175.536 176.625 -1.089 RESID 174 (T): CA 64.504 64.504 66.067 -1.563 RESID 174 (T): H 7.806 7.806 7.525 0.281 RESID 175 (I): N 118.908 118.908 121.454 -2.546 RESID 175 (I): C 176.703 176.703 177.442 -0.739 RESID 175 (I): CA 61.682 61.682 64.295 -2.613 RESID 175 (I): H 7.612 7.612 7.289 0.323 RESID 176 (L): N 117.607 117.607 118.655 -1.048 RESID 176 (L): C 177.778 177.778 178.684 -0.906 RESID 176 (L): CA 55.175 55.175 57.782 -2.607 RESID 176 (L): H 7.639 7.639 7.410 0.229 RESID 177 (V): N 115.153 115.153 115.350 -0.197 RESID 177 (V): C 176.264 176.264 178.013 -1.749 RESID 177 (V): CA 62.800 62.800 65.403 -2.603 RESID 177 (V): H 7.825 7.825 7.205 0.620 RESID 178 (L): N 115.964 115.964 120.655 -4.691 RESID 178 (L): C 177.397 177.397 178.154 -0.757 RESID 178 (L): CA 53.595 53.595 57.652 -4.057 RESID 178 (L): H 7.438 7.438 7.460 -0.022 RESID 179 (L): N 115.601 115.601 119.504 -3.903 RESID 179 (L): C 178.471 178.471 178.656 -0.185 RESID 179 (L): CA 54.354 54.354 57.574 -3.220 RESID 179 (L): H 7.841 7.841 7.345 0.496 RESID 180 (I): N 115.987 115.987 117.492 -1.505 RESID 180 (I): CA 64.072 64.072 62.953 1.119 RESID 180 (I): H 7.818 7.818 7.544 0.274 RESID 181 (P): C 177.711 177.711 178.371 -0.660 RESID 181 (P): CA 62.637 62.637 64.772 -2.135 RESID 182 (L): N 115.512 115.512 119.514 -4.002 RESID 182 (L): C 178.099 178.099 178.842 -0.743 RESID 182 (L): CA 55.383 55.383 58.626 -3.243 RESID 182 (L): H 7.076 7.076 7.657 -0.581 RESID 183 (V): N 118.882 118.882 119.038 -0.156 RESID 183 (V): C 177.565 177.565 177.150 0.415 RESID 183 (V): CA 63.646 63.646 65.974 -2.328 RESID 183 (V): H 8.198 8.198 7.434 0.764 RESID 184 (F): N 118.338 118.338 120.449 -2.111 RESID 184 (F): C 177.952 177.952 177.181 0.771 RESID 184 (F): CA 59.073 59.073 60.279 -1.206 RESID 184 (F): H 7.711 7.711 7.655 0.056 RESID 185 (I): N 119.702 119.702 119.444 0.258 RESID 185 (I): C 177.224 177.224 177.383 -0.159 RESID 185 (I): CA 61.943 61.943 65.244 -3.301 RESID 185 (I): H 8.403 8.403 7.784 0.619 RESID 186 (Y): N 121.214 121.214 119.533 1.681 RESID 186 (Y): C 176.756 176.756 177.377 -0.621 RESID 186 (Y): CA 58.935 58.935 61.941 -3.006 RESID 186 (Y): H 8.383 8.383 7.557 0.826 RESID 187 (R): N 116.735 116.735 118.773 -2.038 RESID 187 (R): C 178.319 178.319 178.114 0.205 RESID 187 (R): CA 56.007 56.007 59.063 -3.056 RESID 187 (R): H 8.218 8.218 7.505 0.713 RESID 188 (K): N 118.514 118.514 118.233 0.281 RESID 188 (K): C 178.199 178.199 178.265 -0.066 RESID 188 (K): CA 55.202 55.202 58.862 -3.660 RESID 188 (K): H 7.581 7.581 7.382 0.199 RESID 189 (Y): N 118.092 118.092 117.539 0.553 RESID 189 (Y): C 176.618 176.618 176.143 0.475 RESID 189 (Y): CA 57.091 57.091 59.730 -2.639 RESID 189 (Y): H 7.831 7.831 7.626 0.205 RESID 190 (R): N 119.194 119.194 118.017 1.177 RESID 190 (R): C 176.584 176.584 175.788 0.796 RESID 190 (R): CA 53.377 53.377 57.106 -3.729 RESID 190 (R): H 7.733 7.733 7.591 0.142 RESID 191 (K): N 120.820 120.820 119.745 1.075 RESID 191 (K): C 176.700 176.700 176.401 0.299 RESID 191 (K): CA 53.412 53.412 56.220 -2.808 RESID 191 (K): H 7.720 7.720 8.541 -0.821 RESID 192 (R): N 122.029 122.029 118.899 3.130 RESID 192 (R): C 176.144 176.144 176.233 -0.089 RESID 192 (R): CA 53.237 53.237 56.606 -3.369 RESID 192 (R): H 7.816 7.816 8.338 -0.522 RESID 193 (K): N 123.054 123.054 121.288 1.766 RESID 193 (K): C 175.657 175.657 175.741 -0.084 RESID 193 (K): CA 53.070 53.070 56.658 -3.588 RESID 193 (K): H 8.094 8.094 7.895 0.199 N HA C CA CB H RESID 169 (R): 2.248 ----- 0.317 -1.334 ----- 0.580 RESID 170 (L): -1.836 ----- 1.125 -3.456 ----- 0.057 RESID 171 (W): 0.632 ----- -1.329 -3.356 ----- -0.420 RESID 172 (L): -0.088 ----- -0.927 -3.227 ----- -0.071 RESID 173 (L): 0.092 ----- -1.656 -3.083 ----- 0.302 RESID 174 (T): -0.587 ----- -1.089 -1.563 ----- 0.281 RESID 175 (I): -2.546 ----- -0.739 -2.613 ----- 0.323 RESID 176 (L): -1.048 ----- -0.906 -2.607 ----- 0.229 RESID 177 (V): -0.197 ----- -1.749 -2.603 ----- 0.620 RESID 178 (L): -4.691 ----- -0.757 -4.057 ----- -0.022 RESID 179 (L): -3.903 ----- -0.185 -3.220 ----- 0.496 RESID 180 (I): -1.505 ----- ----- 1.119 ----- 0.274 RESID 181 (P): ----- ----- -0.660 -2.135 ----- ----- RESID 182 (L): -4.002 ----- -0.743 -3.243 ----- -0.581 RESID 183 (V): -0.156 ----- 0.415 -2.328 ----- 0.764 RESID 184 (F): -2.111 ----- 0.771 -1.206 ----- 0.056 RESID 185 (I): 0.258 ----- -0.159 -3.301 ----- 0.619 RESID 186 (Y): 1.681 ----- -0.621 -3.006 ----- 0.826 RESID 187 (R): -2.038 ----- 0.205 -3.056 ----- 0.713 RESID 188 (K): 0.281 ----- -0.066 -3.660 ----- 0.199 RESID 189 (Y): 0.553 ----- 0.475 -2.639 ----- 0.205 RESID 190 (R): 1.177 ----- 0.796 -3.729 ----- 0.142 RESID 191 (K): 1.075 ----- 0.299 -2.808 ----- -0.821 RESID 192 (R): 3.130 ----- -0.089 -3.369 ----- -0.522 RESID 193 (K): 1.766 ----- -0.084 -3.588 ----- 0.199 DATA CS_STAT_INFO N RMS: 2.038 ppm Count: 24 Average Difference: 0.492 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 25 Average Difference: 0.257 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 2.879 ppm Count: 26 Average Difference: 2.673 +/- 1.090 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: 0.463 ppm Count: 24 Average Difference: -0.185 +/- 0.433 ppm