For BMRB entry 18499: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.078 -0.057 RESID 171 (V): H 7.178 7.178 8.055 -0.877 RESID 172 (P): HA 4.134 4.134 4.272 -0.138 RESID 173 (L): HA 4.008 4.008 4.598 -0.590 RESID 173 (L): H 8.380 8.380 7.460 0.920 RESID 174 (P): HA 4.270 4.270 4.447 -0.177 RESID 175 (A): HA 3.986 3.986 4.473 -0.487 RESID 175 (A): H 8.264 8.264 8.524 -0.260 RESID 176 (G): H 8.592 8.592 8.682 -0.090 RESID 177 (W): HA 5.507 5.507 5.730 -0.223 RESID 177 (W): H 7.519 7.519 7.564 -0.045 RESID 178 (E): HA 4.527 4.527 4.758 -0.231 RESID 178 (E): H 9.269 9.269 9.168 0.101 RESID 179 (M): HA 4.228 4.228 5.084 -0.856 RESID 179 (M): H 8.833 8.833 8.773 0.060 RESID 180 (A): HA 4.150 4.150 4.639 -0.489 RESID 180 (A): H 8.195 8.195 8.049 0.146 RESID 181 (K): HA 5.245 5.245 4.992 0.253 RESID 181 (K): H 7.878 7.878 8.252 -0.374 RESID 182 (T): HA 4.232 4.232 4.648 -0.416 RESID 182 (T): H 9.008 9.008 8.741 0.267 RESID 183 (S): HA 4.065 4.065 4.291 -0.226 RESID 183 (S): H 8.473 8.473 8.711 -0.238 RESID 184 (S): HA 4.405 4.405 4.370 0.035 RESID 184 (S): H 7.975 7.975 7.866 0.109 RESID 185 (G): H 7.972 7.972 7.843 0.129 RESID 186 (Q): HA 4.221 4.221 4.511 -0.290 RESID 186 (Q): H 7.379 7.379 7.881 -0.502 RESID 187 (R): HA 4.239 4.239 4.386 -0.147 RESID 187 (R): H 8.775 8.775 8.762 0.013 RESID 188 (Y): HA 4.467 4.467 5.158 -0.691 RESID 188 (Y): H 8.452 8.452 7.352 1.100 RESID 189 (F): HA 5.102 5.102 5.810 -0.708 RESID 189 (F): H 8.695 8.695 8.995 -0.300 RESID 190 (L): HA 4.531 4.531 4.658 -0.127 RESID 190 (L): H 9.185 9.185 8.618 0.567 RESID 191 (N): HA 3.691 3.691 4.193 -0.502 RESID 191 (N): H 8.135 8.135 8.904 -0.769 RESID 192 (H): HA 4.076 4.076 4.367 -0.291 RESID 192 (H): H 8.502 8.502 8.585 -0.083 RESID 193 (I): HA 3.611 3.611 3.956 -0.345 RESID 193 (I): H 8.024 8.024 7.580 0.444 RESID 194 (D): HA 4.352 4.352 4.471 -0.119 RESID 194 (D): H 6.873 6.873 7.577 -0.704 RESID 195 (Q): HA 3.620 3.620 3.806 -0.186 RESID 195 (Q): H 7.575 7.575 8.077 -0.502 RESID 196 (T): HA 4.413 4.413 4.646 -0.233 RESID 196 (T): H 7.632 7.632 7.418 0.214 RESID 197 (T): HA 5.298 5.298 4.414 0.884 RESID 197 (T): H 8.056 8.056 8.434 -0.378 RESID 198 (T): HA 4.633 4.633 4.781 -0.148 RESID 198 (T): H 9.007 9.007 8.295 0.712 RESID 199 (W): HA 4.886 4.886 4.697 0.189 RESID 199 (W): H 8.518 8.518 8.703 -0.185 RESID 200 (Q): HA 4.017 4.017 4.531 -0.514 RESID 200 (Q): H 8.453 8.453 7.910 0.543 RESID 201 (D): HA 2.364 2.364 4.606 -2.242 RESID 201 (D): H 8.083 8.083 8.746 -0.663 RESID 202 (P): HA 3.786 3.786 4.223 -0.437 RESID 203 (R): HA 3.718 3.718 4.050 -0.332 RESID 203 (R): H 8.145 8.145 8.208 -0.063 RESID 204 (G): HA 3.735 3.735 4.300 -0.565 RESID 204 (G): H 8.132 8.132 7.526 0.606 N HA C CA CB H RESID 172 (P): ----- -0.138 ----- ----- ----- ----- RESID 173 (L): ----- -0.590 ----- ----- ----- 0.920 RESID 174 (P): ----- -0.177 ----- ----- ----- ----- RESID 175 (A): ----- -0.487 ----- ----- ----- -0.260 RESID 176 (G): ----- ----- ----- ----- ----- -0.090 RESID 177 (W): ----- -0.223 ----- ----- ----- -0.045 RESID 178 (E): ----- -0.231 ----- ----- ----- 0.101 RESID 179 (M): ----- -0.856 ----- ----- ----- 0.060 RESID 180 (A): ----- -0.489 ----- ----- ----- 0.146 RESID 181 (K): ----- 0.253 ----- ----- ----- -0.374 RESID 182 (T): ----- -0.416 ----- ----- ----- 0.267 RESID 183 (S): ----- -0.226 ----- ----- ----- -0.238 RESID 184 (S): ----- 0.035 ----- ----- ----- 0.109 RESID 185 (G): ----- ----- ----- ----- ----- 0.129 RESID 186 (Q): ----- -0.290 ----- ----- ----- -0.502 RESID 187 (R): ----- -0.147 ----- ----- ----- 0.013 RESID 188 (Y): ----- -0.691 ----- ----- ----- 1.100 RESID 189 (F): ----- -0.708 ----- ----- ----- -0.300 RESID 190 (L): ----- -0.127 ----- ----- ----- 0.567 RESID 191 (N): ----- -0.502 ----- ----- ----- -0.769 RESID 192 (H): ----- -0.291 ----- ----- ----- -0.083 RESID 193 (I): ----- -0.345 ----- ----- ----- 0.444 RESID 194 (D): ----- -0.119 ----- ----- ----- -0.704 RESID 195 (Q): ----- -0.186 ----- ----- ----- -0.502 RESID 196 (T): ----- -0.233 ----- ----- ----- 0.214 RESID 197 (T): ----- 0.884 ----- ----- ----- -0.378 RESID 198 (T): ----- -0.148 ----- ----- ----- 0.712 RESID 199 (W): ----- 0.189 ----- ----- ----- -0.185 RESID 200 (Q): ----- -0.514 ----- ----- ----- 0.543 RESID 201 (D): ----- -2.242 ----- ----- ----- -0.663 RESID 202 (P): ----- -0.437 ----- ----- ----- ----- RESID 203 (R): ----- -0.332 ----- ----- ----- -0.063 RESID 204 (G): ----- -0.565 ----- ----- ----- 0.606 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 36 Average Difference: 0.297 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 32 Average Difference: 0.020 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 3.915 0.106 RESID 171 (V): H 7.178 7.178 8.021 -0.843 RESID 172 (P): HA 4.134 4.134 4.240 -0.106 RESID 173 (L): HA 4.008 4.008 4.584 -0.576 RESID 173 (L): H 8.380 8.380 7.456 0.924 RESID 174 (P): HA 4.270 4.270 4.494 -0.224 RESID 175 (A): HA 3.986 3.986 4.452 -0.466 RESID 175 (A): H 8.264 8.264 8.424 -0.160 RESID 176 (G): H 8.592 8.592 8.682 -0.090 RESID 177 (W): HA 5.507 5.507 5.742 -0.235 RESID 177 (W): H 7.519 7.519 7.544 -0.025 RESID 178 (E): HA 4.527 4.527 4.758 -0.231 RESID 178 (E): H 9.269 9.269 9.193 0.076 RESID 179 (M): HA 4.228 4.228 5.080 -0.852 RESID 179 (M): H 8.833 8.833 8.907 -0.074 RESID 180 (A): HA 4.150 4.150 4.629 -0.479 RESID 180 (A): H 8.195 8.195 8.362 -0.167 RESID 181 (K): HA 5.245 5.245 5.163 0.082 RESID 181 (K): H 7.878 7.878 8.223 -0.345 RESID 182 (T): HA 4.232 4.232 4.632 -0.400 RESID 182 (T): H 9.008 9.008 8.746 0.262 RESID 183 (S): HA 4.065 4.065 4.291 -0.226 RESID 183 (S): H 8.473 8.473 8.846 -0.373 RESID 184 (S): HA 4.405 4.405 4.400 0.005 RESID 184 (S): H 7.975 7.975 8.034 -0.059 RESID 185 (G): H 7.972 7.972 8.107 -0.135 RESID 186 (Q): HA 4.221 4.221 4.513 -0.292 RESID 186 (Q): H 7.379 7.379 7.804 -0.425 RESID 187 (R): HA 4.239 4.239 4.323 -0.084 RESID 187 (R): H 8.775 8.775 8.839 -0.064 RESID 188 (Y): HA 4.467 4.467 5.157 -0.690 RESID 188 (Y): H 8.452 8.452 7.625 0.827 RESID 189 (F): HA 5.102 5.102 5.849 -0.747 RESID 189 (F): H 8.695 8.695 9.183 -0.488 RESID 190 (L): HA 4.531 4.531 4.849 -0.318 RESID 190 (L): H 9.185 9.185 8.649 0.536 RESID 191 (N): HA 3.691 3.691 4.482 -0.791 RESID 191 (N): H 8.135 8.135 8.978 -0.843 RESID 192 (H): HA 4.076 4.076 4.315 -0.239 RESID 192 (H): H 8.502 8.502 8.440 0.062 RESID 193 (I): HA 3.611 3.611 3.927 -0.316 RESID 193 (I): H 8.024 8.024 7.588 0.436 RESID 194 (D): HA 4.352 4.352 4.516 -0.164 RESID 194 (D): H 6.873 6.873 7.488 -0.615 RESID 195 (Q): HA 3.620 3.620 3.804 -0.184 RESID 195 (Q): H 7.575 7.575 8.211 -0.636 RESID 196 (T): HA 4.413 4.413 4.618 -0.205 RESID 196 (T): H 7.632 7.632 7.467 0.165 RESID 197 (T): HA 5.298 5.298 4.472 0.826 RESID 197 (T): H 8.056 8.056 8.536 -0.480 RESID 198 (T): HA 4.633 4.633 4.741 -0.108 RESID 198 (T): H 9.007 9.007 8.993 0.014 RESID 199 (W): HA 4.886 4.886 4.495 0.391 RESID 199 (W): H 8.518 8.518 8.672 -0.154 RESID 200 (Q): HA 4.017 4.017 4.547 -0.530 RESID 200 (Q): H 8.453 8.453 8.229 0.224 RESID 201 (D): HA 2.364 2.364 4.626 -2.262 RESID 201 (D): H 8.083 8.083 8.761 -0.678 RESID 202 (P): HA 3.786 3.786 4.239 -0.453 RESID 203 (R): HA 3.718 3.718 4.138 -0.420 RESID 203 (R): H 8.145 8.145 8.408 -0.263 RESID 204 (G): HA 3.735 3.735 4.224 -0.489 RESID 204 (G): H 8.132 8.132 7.624 0.508 N HA C CA CB H RESID 172 (P): ----- -0.106 ----- ----- ----- ----- RESID 173 (L): ----- -0.576 ----- ----- ----- 0.924 RESID 174 (P): ----- -0.224 ----- ----- ----- ----- RESID 175 (A): ----- -0.466 ----- ----- ----- -0.160 RESID 176 (G): ----- ----- ----- ----- ----- -0.090 RESID 177 (W): ----- -0.235 ----- ----- ----- -0.025 RESID 178 (E): ----- -0.231 ----- ----- ----- 0.076 RESID 179 (M): ----- -0.852 ----- ----- ----- -0.074 RESID 180 (A): ----- -0.479 ----- ----- ----- -0.167 RESID 181 (K): ----- 0.082 ----- ----- ----- -0.345 RESID 182 (T): ----- -0.400 ----- ----- ----- 0.262 RESID 183 (S): ----- -0.226 ----- ----- ----- -0.373 RESID 184 (S): ----- 0.005 ----- ----- ----- -0.059 RESID 185 (G): ----- ----- ----- ----- ----- -0.135 RESID 186 (Q): ----- -0.292 ----- ----- ----- -0.425 RESID 187 (R): ----- -0.084 ----- ----- ----- -0.064 RESID 188 (Y): ----- -0.690 ----- ----- ----- 0.827 RESID 189 (F): ----- -0.747 ----- ----- ----- -0.488 RESID 190 (L): ----- -0.318 ----- ----- ----- 0.536 RESID 191 (N): ----- -0.791 ----- ----- ----- -0.843 RESID 192 (H): ----- -0.239 ----- ----- ----- 0.062 RESID 193 (I): ----- -0.316 ----- ----- ----- 0.436 RESID 194 (D): ----- -0.164 ----- ----- ----- -0.615 RESID 195 (Q): ----- -0.184 ----- ----- ----- -0.636 RESID 196 (T): ----- -0.205 ----- ----- ----- 0.165 RESID 197 (T): ----- 0.826 ----- ----- ----- -0.480 RESID 198 (T): ----- -0.108 ----- ----- ----- 0.014 RESID 199 (W): ----- 0.391 ----- ----- ----- -0.154 RESID 200 (Q): ----- -0.530 ----- ----- ----- 0.224 RESID 201 (D): ----- -2.262 ----- ----- ----- -0.678 RESID 202 (P): ----- -0.453 ----- ----- ----- ----- RESID 203 (R): ----- -0.420 ----- ----- ----- -0.263 RESID 204 (G): ----- -0.489 ----- ----- ----- 0.508 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.555 ppm Count: 36 Average Difference: 0.298 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 32 Average Difference: 0.110 +/- 0.447 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.037 -0.016 RESID 171 (V): H 7.178 7.178 7.994 -0.816 RESID 172 (P): HA 4.134 4.134 4.248 -0.114 RESID 173 (L): HA 4.008 4.008 4.595 -0.587 RESID 173 (L): H 8.380 8.380 7.444 0.936 RESID 174 (P): HA 4.270 4.270 4.520 -0.250 RESID 175 (A): HA 3.986 3.986 4.496 -0.510 RESID 175 (A): H 8.264 8.264 8.478 -0.214 RESID 176 (G): H 8.592 8.592 8.662 -0.070 RESID 177 (W): HA 5.507 5.507 5.705 -0.198 RESID 177 (W): H 7.519 7.519 7.561 -0.042 RESID 178 (E): HA 4.527 4.527 4.782 -0.255 RESID 178 (E): H 9.269 9.269 9.160 0.109 RESID 179 (M): HA 4.228 4.228 5.088 -0.860 RESID 179 (M): H 8.833 8.833 8.880 -0.047 RESID 180 (A): HA 4.150 4.150 4.674 -0.524 RESID 180 (A): H 8.195 8.195 8.143 0.052 RESID 181 (K): HA 5.245 5.245 4.963 0.282 RESID 181 (K): H 7.878 7.878 8.273 -0.395 RESID 182 (T): HA 4.232 4.232 4.596 -0.364 RESID 182 (T): H 9.008 9.008 8.761 0.247 RESID 183 (S): HA 4.065 4.065 4.281 -0.216 RESID 183 (S): H 8.473 8.473 8.855 -0.382 RESID 184 (S): HA 4.405 4.405 4.399 0.006 RESID 184 (S): H 7.975 7.975 7.822 0.153 RESID 185 (G): H 7.972 7.972 8.081 -0.109 RESID 186 (Q): HA 4.221 4.221 4.498 -0.277 RESID 186 (Q): H 7.379 7.379 7.709 -0.330 RESID 187 (R): HA 4.239 4.239 4.486 -0.247 RESID 187 (R): H 8.775 8.775 8.833 -0.058 RESID 188 (Y): HA 4.467 4.467 5.346 -0.879 RESID 188 (Y): H 8.452 8.452 7.532 0.920 RESID 189 (F): HA 5.102 5.102 5.825 -0.723 RESID 189 (F): H 8.695 8.695 9.284 -0.589 RESID 190 (L): HA 4.531 4.531 4.758 -0.227 RESID 190 (L): H 9.185 9.185 8.693 0.492 RESID 191 (N): HA 3.691 3.691 4.237 -0.546 RESID 191 (N): H 8.135 8.135 8.950 -0.815 RESID 192 (H): HA 4.076 4.076 4.344 -0.268 RESID 192 (H): H 8.502 8.502 8.259 0.243 RESID 193 (I): HA 3.611 3.611 3.932 -0.321 RESID 193 (I): H 8.024 8.024 7.587 0.437 RESID 194 (D): HA 4.352 4.352 4.500 -0.148 RESID 194 (D): H 6.873 6.873 7.525 -0.652 RESID 195 (Q): HA 3.620 3.620 3.843 -0.223 RESID 195 (Q): H 7.575 7.575 8.267 -0.692 RESID 196 (T): HA 4.413 4.413 4.630 -0.217 RESID 196 (T): H 7.632 7.632 7.390 0.242 RESID 197 (T): HA 5.298 5.298 4.455 0.843 RESID 197 (T): H 8.056 8.056 8.470 -0.414 RESID 198 (T): HA 4.633 4.633 4.765 -0.132 RESID 198 (T): H 9.007 9.007 8.869 0.138 RESID 199 (W): HA 4.886 4.886 4.631 0.255 RESID 199 (W): H 8.518 8.518 8.654 -0.136 RESID 200 (Q): HA 4.017 4.017 4.436 -0.419 RESID 200 (Q): H 8.453 8.453 7.832 0.621 RESID 201 (D): HA 2.364 2.364 4.492 -2.128 RESID 201 (D): H 8.083 8.083 8.738 -0.655 RESID 202 (P): HA 3.786 3.786 4.238 -0.452 RESID 203 (R): HA 3.718 3.718 4.126 -0.408 RESID 203 (R): H 8.145 8.145 8.122 0.023 RESID 204 (G): HA 3.735 3.735 4.267 -0.532 RESID 204 (G): H 8.132 8.132 7.581 0.551 N HA C CA CB H RESID 172 (P): ----- -0.114 ----- ----- ----- ----- RESID 173 (L): ----- -0.587 ----- ----- ----- 0.936 RESID 174 (P): ----- -0.250 ----- ----- ----- ----- RESID 175 (A): ----- -0.510 ----- ----- ----- -0.214 RESID 176 (G): ----- ----- ----- ----- ----- -0.070 RESID 177 (W): ----- -0.198 ----- ----- ----- -0.042 RESID 178 (E): ----- -0.255 ----- ----- ----- 0.109 RESID 179 (M): ----- -0.860 ----- ----- ----- -0.047 RESID 180 (A): ----- -0.524 ----- ----- ----- 0.052 RESID 181 (K): ----- 0.282 ----- ----- ----- -0.395 RESID 182 (T): ----- -0.364 ----- ----- ----- 0.247 RESID 183 (S): ----- -0.216 ----- ----- ----- -0.382 RESID 184 (S): ----- 0.006 ----- ----- ----- 0.153 RESID 185 (G): ----- ----- ----- ----- ----- -0.109 RESID 186 (Q): ----- -0.277 ----- ----- ----- -0.330 RESID 187 (R): ----- -0.247 ----- ----- ----- -0.058 RESID 188 (Y): ----- -0.879 ----- ----- ----- 0.920 RESID 189 (F): ----- -0.723 ----- ----- ----- -0.589 RESID 190 (L): ----- -0.227 ----- ----- ----- 0.492 RESID 191 (N): ----- -0.546 ----- ----- ----- -0.815 RESID 192 (H): ----- -0.268 ----- ----- ----- 0.243 RESID 193 (I): ----- -0.321 ----- ----- ----- 0.437 RESID 194 (D): ----- -0.148 ----- ----- ----- -0.652 RESID 195 (Q): ----- -0.223 ----- ----- ----- -0.692 RESID 196 (T): ----- -0.217 ----- ----- ----- 0.242 RESID 197 (T): ----- 0.843 ----- ----- ----- -0.414 RESID 198 (T): ----- -0.132 ----- ----- ----- 0.138 RESID 199 (W): ----- 0.255 ----- ----- ----- -0.136 RESID 200 (Q): ----- -0.419 ----- ----- ----- 0.621 RESID 201 (D): ----- -2.128 ----- ----- ----- -0.655 RESID 202 (P): ----- -0.452 ----- ----- ----- ----- RESID 203 (R): ----- -0.408 ----- ----- ----- 0.023 RESID 204 (G): ----- -0.532 ----- ----- ----- 0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 36 Average Difference: 0.301 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 32 Average Difference: 0.057 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.176 -0.155 RESID 171 (V): H 7.178 7.178 8.120 -0.942 RESID 172 (P): HA 4.134 4.134 4.309 -0.175 RESID 173 (L): HA 4.008 4.008 4.599 -0.591 RESID 173 (L): H 8.380 8.380 7.143 1.237 RESID 174 (P): HA 4.270 4.270 4.258 0.012 RESID 175 (A): HA 3.986 3.986 4.492 -0.506 RESID 175 (A): H 8.264 8.264 8.199 0.065 RESID 176 (G): H 8.592 8.592 8.673 -0.081 RESID 177 (W): HA 5.507 5.507 5.713 -0.206 RESID 177 (W): H 7.519 7.519 7.545 -0.026 RESID 178 (E): HA 4.527 4.527 4.773 -0.246 RESID 178 (E): H 9.269 9.269 9.187 0.082 RESID 179 (M): HA 4.228 4.228 5.081 -0.853 RESID 179 (M): H 8.833 8.833 8.859 -0.026 RESID 180 (A): HA 4.150 4.150 4.651 -0.501 RESID 180 (A): H 8.195 8.195 8.095 0.100 RESID 181 (K): HA 5.245 5.245 4.582 0.663 RESID 181 (K): H 7.878 7.878 8.366 -0.488 RESID 182 (T): HA 4.232 4.232 4.523 -0.291 RESID 182 (T): H 9.008 9.008 8.157 0.851 RESID 183 (S): HA 4.065 4.065 4.399 -0.334 RESID 183 (S): H 8.473 8.473 8.815 -0.342 RESID 184 (S): HA 4.405 4.405 4.373 0.032 RESID 184 (S): H 7.975 7.975 7.566 0.409 RESID 185 (G): H 7.972 7.972 8.097 -0.125 RESID 186 (Q): HA 4.221 4.221 4.481 -0.260 RESID 186 (Q): H 7.379 7.379 7.698 -0.319 RESID 187 (R): HA 4.239 4.239 4.293 -0.054 RESID 187 (R): H 8.775 8.775 8.641 0.134 RESID 188 (Y): HA 4.467 4.467 5.160 -0.693 RESID 188 (Y): H 8.452 8.452 7.134 1.318 RESID 189 (F): HA 5.102 5.102 5.844 -0.742 RESID 189 (F): H 8.695 8.695 9.296 -0.601 RESID 190 (L): HA 4.531 4.531 4.710 -0.179 RESID 190 (L): H 9.185 9.185 8.640 0.545 RESID 191 (N): HA 3.691 3.691 4.242 -0.551 RESID 191 (N): H 8.135 8.135 8.947 -0.812 RESID 192 (H): HA 4.076 4.076 4.342 -0.266 RESID 192 (H): H 8.502 8.502 8.556 -0.054 RESID 193 (I): HA 3.611 3.611 3.912 -0.301 RESID 193 (I): H 8.024 8.024 7.481 0.543 RESID 194 (D): HA 4.352 4.352 4.439 -0.087 RESID 194 (D): H 6.873 6.873 7.750 -0.877 RESID 195 (Q): HA 3.620 3.620 3.789 -0.169 RESID 195 (Q): H 7.575 7.575 7.997 -0.422 RESID 196 (T): HA 4.413 4.413 4.622 -0.209 RESID 196 (T): H 7.632 7.632 7.481 0.151 RESID 197 (T): HA 5.298 5.298 4.447 0.851 RESID 197 (T): H 8.056 8.056 8.440 -0.384 RESID 198 (T): HA 4.633 4.633 4.796 -0.163 RESID 198 (T): H 9.007 9.007 8.741 0.266 RESID 199 (W): HA 4.886 4.886 4.642 0.244 RESID 199 (W): H 8.518 8.518 8.748 -0.230 RESID 200 (Q): HA 4.017 4.017 4.560 -0.543 RESID 200 (Q): H 8.453 8.453 7.934 0.519 RESID 201 (D): HA 2.364 2.364 4.733 -2.369 RESID 201 (D): H 8.083 8.083 8.648 -0.565 RESID 202 (P): HA 3.786 3.786 4.205 -0.419 RESID 203 (R): HA 3.718 3.718 4.055 -0.337 RESID 203 (R): H 8.145 8.145 7.593 0.552 RESID 204 (G): HA 3.735 3.735 4.074 -0.339 RESID 204 (G): H 8.132 8.132 7.586 0.546 N HA C CA CB H RESID 172 (P): ----- -0.175 ----- ----- ----- ----- RESID 173 (L): ----- -0.591 ----- ----- ----- 1.237 RESID 174 (P): ----- 0.012 ----- ----- ----- ----- RESID 175 (A): ----- -0.506 ----- ----- ----- 0.065 RESID 176 (G): ----- ----- ----- ----- ----- -0.081 RESID 177 (W): ----- -0.206 ----- ----- ----- -0.026 RESID 178 (E): ----- -0.246 ----- ----- ----- 0.082 RESID 179 (M): ----- -0.853 ----- ----- ----- -0.026 RESID 180 (A): ----- -0.501 ----- ----- ----- 0.100 RESID 181 (K): ----- 0.663 ----- ----- ----- -0.488 RESID 182 (T): ----- -0.291 ----- ----- ----- 0.851 RESID 183 (S): ----- -0.334 ----- ----- ----- -0.342 RESID 184 (S): ----- 0.032 ----- ----- ----- 0.409 RESID 185 (G): ----- ----- ----- ----- ----- -0.125 RESID 186 (Q): ----- -0.260 ----- ----- ----- -0.319 RESID 187 (R): ----- -0.054 ----- ----- ----- 0.134 RESID 188 (Y): ----- -0.693 ----- ----- ----- 1.318 RESID 189 (F): ----- -0.742 ----- ----- ----- -0.601 RESID 190 (L): ----- -0.179 ----- ----- ----- 0.545 RESID 191 (N): ----- -0.551 ----- ----- ----- -0.812 RESID 192 (H): ----- -0.266 ----- ----- ----- -0.054 RESID 193 (I): ----- -0.301 ----- ----- ----- 0.543 RESID 194 (D): ----- -0.087 ----- ----- ----- -0.877 RESID 195 (Q): ----- -0.169 ----- ----- ----- -0.422 RESID 196 (T): ----- -0.209 ----- ----- ----- 0.151 RESID 197 (T): ----- 0.851 ----- ----- ----- -0.384 RESID 198 (T): ----- -0.163 ----- ----- ----- 0.266 RESID 199 (W): ----- 0.244 ----- ----- ----- -0.230 RESID 200 (Q): ----- -0.543 ----- ----- ----- 0.519 RESID 201 (D): ----- -2.369 ----- ----- ----- -0.565 RESID 202 (P): ----- -0.419 ----- ----- ----- ----- RESID 203 (R): ----- -0.337 ----- ----- ----- 0.552 RESID 204 (G): ----- -0.339 ----- ----- ----- 0.546 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.567 ppm Count: 36 Average Difference: 0.265 +/- 0.509 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 32 Average Difference: -0.013 +/- 0.567 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.106 -0.085 RESID 171 (V): H 7.178 7.178 8.113 -0.935 RESID 172 (P): HA 4.134 4.134 4.233 -0.099 RESID 173 (L): HA 4.008 4.008 4.592 -0.584 RESID 173 (L): H 8.380 8.380 7.492 0.888 RESID 174 (P): HA 4.270 4.270 4.509 -0.239 RESID 175 (A): HA 3.986 3.986 4.514 -0.528 RESID 175 (A): H 8.264 8.264 8.525 -0.261 RESID 176 (G): H 8.592 8.592 8.678 -0.086 RESID 177 (W): HA 5.507 5.507 5.734 -0.227 RESID 177 (W): H 7.519 7.519 7.552 -0.033 RESID 178 (E): HA 4.527 4.527 4.834 -0.307 RESID 178 (E): H 9.269 9.269 9.173 0.096 RESID 179 (M): HA 4.228 4.228 5.136 -0.908 RESID 179 (M): H 8.833 8.833 8.936 -0.103 RESID 180 (A): HA 4.150 4.150 4.621 -0.471 RESID 180 (A): H 8.195 8.195 8.318 -0.123 RESID 181 (K): HA 5.245 5.245 5.014 0.231 RESID 181 (K): H 7.878 7.878 8.229 -0.351 RESID 182 (T): HA 4.232 4.232 4.579 -0.347 RESID 182 (T): H 9.008 9.008 8.790 0.218 RESID 183 (S): HA 4.065 4.065 4.268 -0.203 RESID 183 (S): H 8.473 8.473 8.913 -0.440 RESID 184 (S): HA 4.405 4.405 4.422 -0.017 RESID 184 (S): H 7.975 7.975 7.667 0.308 RESID 185 (G): H 7.972 7.972 7.886 0.086 RESID 186 (Q): HA 4.221 4.221 4.536 -0.315 RESID 186 (Q): H 7.379 7.379 8.042 -0.663 RESID 187 (R): HA 4.239 4.239 4.581 -0.342 RESID 187 (R): H 8.775 8.775 8.691 0.084 RESID 188 (Y): HA 4.467 4.467 5.134 -0.667 RESID 188 (Y): H 8.452 8.452 7.186 1.266 RESID 189 (F): HA 5.102 5.102 5.819 -0.717 RESID 189 (F): H 8.695 8.695 9.124 -0.429 RESID 190 (L): HA 4.531 4.531 4.737 -0.206 RESID 190 (L): H 9.185 9.185 8.811 0.374 RESID 191 (N): HA 3.691 3.691 4.404 -0.713 RESID 191 (N): H 8.135 8.135 8.725 -0.590 RESID 192 (H): HA 4.076 4.076 4.339 -0.263 RESID 192 (H): H 8.502 8.502 8.267 0.235 RESID 193 (I): HA 3.611 3.611 3.910 -0.299 RESID 193 (I): H 8.024 8.024 7.524 0.500 RESID 194 (D): HA 4.352 4.352 4.448 -0.096 RESID 194 (D): H 6.873 6.873 7.931 -1.058 RESID 195 (Q): HA 3.620 3.620 3.882 -0.262 RESID 195 (Q): H 7.575 7.575 7.956 -0.381 RESID 196 (T): HA 4.413 4.413 4.527 -0.114 RESID 196 (T): H 7.632 7.632 7.491 0.141 RESID 197 (T): HA 5.298 5.298 4.431 0.867 RESID 197 (T): H 8.056 8.056 8.393 -0.337 RESID 198 (T): HA 4.633 4.633 4.761 -0.128 RESID 198 (T): H 9.007 9.007 8.841 0.166 RESID 199 (W): HA 4.886 4.886 4.709 0.177 RESID 199 (W): H 8.518 8.518 8.764 -0.246 RESID 200 (Q): HA 4.017 4.017 4.565 -0.548 RESID 200 (Q): H 8.453 8.453 7.881 0.572 RESID 201 (D): HA 2.364 2.364 4.624 -2.260 RESID 201 (D): H 8.083 8.083 8.746 -0.663 RESID 202 (P): HA 3.786 3.786 4.263 -0.477 RESID 203 (R): HA 3.718 3.718 4.168 -0.450 RESID 203 (R): H 8.145 8.145 7.881 0.264 RESID 204 (G): HA 3.735 3.735 4.314 -0.579 RESID 204 (G): H 8.132 8.132 8.594 -0.462 N HA C CA CB H RESID 172 (P): ----- -0.099 ----- ----- ----- ----- RESID 173 (L): ----- -0.584 ----- ----- ----- 0.888 RESID 174 (P): ----- -0.239 ----- ----- ----- ----- RESID 175 (A): ----- -0.528 ----- ----- ----- -0.261 RESID 176 (G): ----- ----- ----- ----- ----- -0.086 RESID 177 (W): ----- -0.227 ----- ----- ----- -0.033 RESID 178 (E): ----- -0.307 ----- ----- ----- 0.096 RESID 179 (M): ----- -0.908 ----- ----- ----- -0.103 RESID 180 (A): ----- -0.471 ----- ----- ----- -0.123 RESID 181 (K): ----- 0.231 ----- ----- ----- -0.351 RESID 182 (T): ----- -0.347 ----- ----- ----- 0.218 RESID 183 (S): ----- -0.203 ----- ----- ----- -0.440 RESID 184 (S): ----- -0.017 ----- ----- ----- 0.308 RESID 185 (G): ----- ----- ----- ----- ----- 0.086 RESID 186 (Q): ----- -0.315 ----- ----- ----- -0.663 RESID 187 (R): ----- -0.342 ----- ----- ----- 0.084 RESID 188 (Y): ----- -0.667 ----- ----- ----- 1.266 RESID 189 (F): ----- -0.717 ----- ----- ----- -0.429 RESID 190 (L): ----- -0.206 ----- ----- ----- 0.374 RESID 191 (N): ----- -0.713 ----- ----- ----- -0.590 RESID 192 (H): ----- -0.263 ----- ----- ----- 0.235 RESID 193 (I): ----- -0.299 ----- ----- ----- 0.500 RESID 194 (D): ----- -0.096 ----- ----- ----- -1.058 RESID 195 (Q): ----- -0.262 ----- ----- ----- -0.381 RESID 196 (T): ----- -0.114 ----- ----- ----- 0.141 RESID 197 (T): ----- 0.867 ----- ----- ----- -0.337 RESID 198 (T): ----- -0.128 ----- ----- ----- 0.166 RESID 199 (W): ----- 0.177 ----- ----- ----- -0.246 RESID 200 (Q): ----- -0.548 ----- ----- ----- 0.572 RESID 201 (D): ----- -2.260 ----- ----- ----- -0.663 RESID 202 (P): ----- -0.477 ----- ----- ----- ----- RESID 203 (R): ----- -0.450 ----- ----- ----- 0.264 RESID 204 (G): ----- -0.579 ----- ----- ----- -0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.558 ppm Count: 36 Average Difference: 0.318 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 32 Average Difference: 0.111 +/- 0.567 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.045 -0.024 RESID 171 (V): H 7.178 7.178 8.119 -0.941 RESID 172 (P): HA 4.134 4.134 4.287 -0.153 RESID 173 (L): HA 4.008 4.008 4.642 -0.634 RESID 173 (L): H 8.380 8.380 7.490 0.890 RESID 174 (P): HA 4.270 4.270 4.512 -0.242 RESID 175 (A): HA 3.986 3.986 4.436 -0.450 RESID 175 (A): H 8.264 8.264 8.471 -0.207 RESID 176 (G): H 8.592 8.592 8.704 -0.112 RESID 177 (W): HA 5.507 5.507 5.755 -0.248 RESID 177 (W): H 7.519 7.519 7.567 -0.048 RESID 178 (E): HA 4.527 4.527 4.798 -0.271 RESID 178 (E): H 9.269 9.269 9.216 0.053 RESID 179 (M): HA 4.228 4.228 5.011 -0.783 RESID 179 (M): H 8.833 8.833 8.933 -0.100 RESID 180 (A): HA 4.150 4.150 4.601 -0.451 RESID 180 (A): H 8.195 8.195 8.195 -0.000 RESID 181 (K): HA 5.245 5.245 5.128 0.117 RESID 181 (K): H 7.878 7.878 8.170 -0.292 RESID 182 (T): HA 4.232 4.232 4.633 -0.401 RESID 182 (T): H 9.008 9.008 8.686 0.322 RESID 183 (S): HA 4.065 4.065 4.234 -0.169 RESID 183 (S): H 8.473 8.473 8.619 -0.146 RESID 184 (S): HA 4.405 4.405 4.401 0.004 RESID 184 (S): H 7.975 7.975 7.638 0.337 RESID 185 (G): H 7.972 7.972 8.081 -0.109 RESID 186 (Q): HA 4.221 4.221 4.497 -0.276 RESID 186 (Q): H 7.379 7.379 7.780 -0.401 RESID 187 (R): HA 4.239 4.239 4.354 -0.115 RESID 187 (R): H 8.775 8.775 8.807 -0.032 RESID 188 (Y): HA 4.467 4.467 5.328 -0.861 RESID 188 (Y): H 8.452 8.452 7.254 1.198 RESID 189 (F): HA 5.102 5.102 5.835 -0.733 RESID 189 (F): H 8.695 8.695 9.063 -0.368 RESID 190 (L): HA 4.531 4.531 4.782 -0.251 RESID 190 (L): H 9.185 9.185 8.662 0.523 RESID 191 (N): HA 3.691 3.691 4.540 -0.849 RESID 191 (N): H 8.135 8.135 8.811 -0.676 RESID 192 (H): HA 4.076 4.076 4.350 -0.274 RESID 192 (H): H 8.502 8.502 8.805 -0.303 RESID 193 (I): HA 3.611 3.611 3.954 -0.343 RESID 193 (I): H 8.024 8.024 7.670 0.354 RESID 194 (D): HA 4.352 4.352 4.514 -0.162 RESID 194 (D): H 6.873 6.873 7.644 -0.771 RESID 195 (Q): HA 3.620 3.620 3.834 -0.214 RESID 195 (Q): H 7.575 7.575 8.073 -0.498 RESID 196 (T): HA 4.413 4.413 4.659 -0.246 RESID 196 (T): H 7.632 7.632 7.417 0.215 RESID 197 (T): HA 5.298 5.298 4.428 0.870 RESID 197 (T): H 8.056 8.056 8.488 -0.432 RESID 198 (T): HA 4.633 4.633 4.741 -0.108 RESID 198 (T): H 9.007 9.007 8.914 0.093 RESID 199 (W): HA 4.886 4.886 4.586 0.300 RESID 199 (W): H 8.518 8.518 8.716 -0.198 RESID 200 (Q): HA 4.017 4.017 4.420 -0.403 RESID 200 (Q): H 8.453 8.453 7.758 0.695 RESID 201 (D): HA 2.364 2.364 4.524 -2.160 RESID 201 (D): H 8.083 8.083 8.696 -0.613 RESID 202 (P): HA 3.786 3.786 4.160 -0.374 RESID 203 (R): HA 3.718 3.718 4.136 -0.418 RESID 203 (R): H 8.145 8.145 8.466 -0.321 RESID 204 (G): HA 3.735 3.735 4.182 -0.447 RESID 204 (G): H 8.132 8.132 7.700 0.432 N HA C CA CB H RESID 172 (P): ----- -0.153 ----- ----- ----- ----- RESID 173 (L): ----- -0.634 ----- ----- ----- 0.890 RESID 174 (P): ----- -0.242 ----- ----- ----- ----- RESID 175 (A): ----- -0.450 ----- ----- ----- -0.207 RESID 176 (G): ----- ----- ----- ----- ----- -0.112 RESID 177 (W): ----- -0.248 ----- ----- ----- -0.048 RESID 178 (E): ----- -0.271 ----- ----- ----- 0.053 RESID 179 (M): ----- -0.783 ----- ----- ----- -0.100 RESID 180 (A): ----- -0.451 ----- ----- ----- -0.000 RESID 181 (K): ----- 0.117 ----- ----- ----- -0.292 RESID 182 (T): ----- -0.401 ----- ----- ----- 0.322 RESID 183 (S): ----- -0.169 ----- ----- ----- -0.146 RESID 184 (S): ----- 0.004 ----- ----- ----- 0.337 RESID 185 (G): ----- ----- ----- ----- ----- -0.109 RESID 186 (Q): ----- -0.276 ----- ----- ----- -0.401 RESID 187 (R): ----- -0.115 ----- ----- ----- -0.032 RESID 188 (Y): ----- -0.861 ----- ----- ----- 1.198 RESID 189 (F): ----- -0.733 ----- ----- ----- -0.368 RESID 190 (L): ----- -0.251 ----- ----- ----- 0.523 RESID 191 (N): ----- -0.849 ----- ----- ----- -0.676 RESID 192 (H): ----- -0.274 ----- ----- ----- -0.303 RESID 193 (I): ----- -0.343 ----- ----- ----- 0.354 RESID 194 (D): ----- -0.162 ----- ----- ----- -0.771 RESID 195 (Q): ----- -0.214 ----- ----- ----- -0.498 RESID 196 (T): ----- -0.246 ----- ----- ----- 0.215 RESID 197 (T): ----- 0.870 ----- ----- ----- -0.432 RESID 198 (T): ----- -0.108 ----- ----- ----- 0.093 RESID 199 (W): ----- 0.300 ----- ----- ----- -0.198 RESID 200 (Q): ----- -0.403 ----- ----- ----- 0.695 RESID 201 (D): ----- -2.160 ----- ----- ----- -0.613 RESID 202 (P): ----- -0.374 ----- ----- ----- ----- RESID 203 (R): ----- -0.418 ----- ----- ----- -0.321 RESID 204 (G): ----- -0.447 ----- ----- ----- 0.432 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.547 ppm Count: 36 Average Difference: 0.299 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 32 Average Difference: 0.068 +/- 0.488 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.030 -0.009 RESID 171 (V): H 7.178 7.178 7.987 -0.809 RESID 172 (P): HA 4.134 4.134 4.330 -0.196 RESID 173 (L): HA 4.008 4.008 4.595 -0.587 RESID 173 (L): H 8.380 8.380 7.570 0.810 RESID 174 (P): HA 4.270 4.270 4.411 -0.141 RESID 175 (A): HA 3.986 3.986 4.418 -0.432 RESID 175 (A): H 8.264 8.264 8.368 -0.104 RESID 176 (G): H 8.592 8.592 8.694 -0.102 RESID 177 (W): HA 5.507 5.507 5.772 -0.265 RESID 177 (W): H 7.519 7.519 7.569 -0.050 RESID 178 (E): HA 4.527 4.527 4.798 -0.271 RESID 178 (E): H 9.269 9.269 9.139 0.130 RESID 179 (M): HA 4.228 4.228 5.090 -0.862 RESID 179 (M): H 8.833 8.833 8.958 -0.125 RESID 180 (A): HA 4.150 4.150 4.612 -0.462 RESID 180 (A): H 8.195 8.195 8.361 -0.166 RESID 181 (K): HA 5.245 5.245 4.864 0.381 RESID 181 (K): H 7.878 7.878 8.239 -0.361 RESID 182 (T): HA 4.232 4.232 4.587 -0.355 RESID 182 (T): H 9.008 9.008 8.743 0.265 RESID 183 (S): HA 4.065 4.065 4.303 -0.238 RESID 183 (S): H 8.473 8.473 8.950 -0.477 RESID 184 (S): HA 4.405 4.405 4.417 -0.012 RESID 184 (S): H 7.975 7.975 7.895 0.080 RESID 185 (G): H 7.972 7.972 7.963 0.009 RESID 186 (Q): HA 4.221 4.221 4.502 -0.281 RESID 186 (Q): H 7.379 7.379 7.806 -0.427 RESID 187 (R): HA 4.239 4.239 4.368 -0.129 RESID 187 (R): H 8.775 8.775 8.722 0.053 RESID 188 (Y): HA 4.467 4.467 5.310 -0.843 RESID 188 (Y): H 8.452 8.452 7.369 1.083 RESID 189 (F): HA 5.102 5.102 5.802 -0.700 RESID 189 (F): H 8.695 8.695 9.300 -0.605 RESID 190 (L): HA 4.531 4.531 4.786 -0.255 RESID 190 (L): H 9.185 9.185 8.794 0.391 RESID 191 (N): HA 3.691 3.691 4.325 -0.634 RESID 191 (N): H 8.135 8.135 8.829 -0.694 RESID 192 (H): HA 4.076 4.076 4.365 -0.289 RESID 192 (H): H 8.502 8.502 8.356 0.146 RESID 193 (I): HA 3.611 3.611 3.948 -0.337 RESID 193 (I): H 8.024 8.024 7.758 0.266 RESID 194 (D): HA 4.352 4.352 4.520 -0.168 RESID 194 (D): H 6.873 6.873 7.929 -1.056 RESID 195 (Q): HA 3.620 3.620 3.872 -0.252 RESID 195 (Q): H 7.575 7.575 8.080 -0.505 RESID 196 (T): HA 4.413 4.413 4.613 -0.200 RESID 196 (T): H 7.632 7.632 7.472 0.160 RESID 197 (T): HA 5.298 5.298 4.392 0.906 RESID 197 (T): H 8.056 8.056 8.470 -0.414 RESID 198 (T): HA 4.633 4.633 4.711 -0.078 RESID 198 (T): H 9.007 9.007 8.743 0.264 RESID 199 (W): HA 4.886 4.886 4.634 0.252 RESID 199 (W): H 8.518 8.518 8.780 -0.262 RESID 200 (Q): HA 4.017 4.017 4.678 -0.661 RESID 200 (Q): H 8.453 8.453 7.840 0.613 RESID 201 (D): HA 2.364 2.364 4.804 -2.440 RESID 201 (D): H 8.083 8.083 8.638 -0.555 RESID 202 (P): HA 3.786 3.786 4.228 -0.442 RESID 203 (R): HA 3.718 3.718 4.240 -0.522 RESID 203 (R): H 8.145 8.145 8.217 -0.072 RESID 204 (G): HA 3.735 3.735 4.161 -0.426 RESID 204 (G): H 8.132 8.132 7.876 0.256 N HA C CA CB H RESID 172 (P): ----- -0.196 ----- ----- ----- ----- RESID 173 (L): ----- -0.587 ----- ----- ----- 0.810 RESID 174 (P): ----- -0.141 ----- ----- ----- ----- RESID 175 (A): ----- -0.432 ----- ----- ----- -0.104 RESID 176 (G): ----- ----- ----- ----- ----- -0.102 RESID 177 (W): ----- -0.265 ----- ----- ----- -0.050 RESID 178 (E): ----- -0.271 ----- ----- ----- 0.130 RESID 179 (M): ----- -0.862 ----- ----- ----- -0.125 RESID 180 (A): ----- -0.462 ----- ----- ----- -0.166 RESID 181 (K): ----- 0.381 ----- ----- ----- -0.361 RESID 182 (T): ----- -0.355 ----- ----- ----- 0.265 RESID 183 (S): ----- -0.238 ----- ----- ----- -0.477 RESID 184 (S): ----- -0.012 ----- ----- ----- 0.080 RESID 185 (G): ----- ----- ----- ----- ----- 0.009 RESID 186 (Q): ----- -0.281 ----- ----- ----- -0.427 RESID 187 (R): ----- -0.129 ----- ----- ----- 0.053 RESID 188 (Y): ----- -0.843 ----- ----- ----- 1.083 RESID 189 (F): ----- -0.700 ----- ----- ----- -0.605 RESID 190 (L): ----- -0.255 ----- ----- ----- 0.391 RESID 191 (N): ----- -0.634 ----- ----- ----- -0.694 RESID 192 (H): ----- -0.289 ----- ----- ----- 0.146 RESID 193 (I): ----- -0.337 ----- ----- ----- 0.266 RESID 194 (D): ----- -0.168 ----- ----- ----- -1.056 RESID 195 (Q): ----- -0.252 ----- ----- ----- -0.505 RESID 196 (T): ----- -0.200 ----- ----- ----- 0.160 RESID 197 (T): ----- 0.906 ----- ----- ----- -0.414 RESID 198 (T): ----- -0.078 ----- ----- ----- 0.264 RESID 199 (W): ----- 0.252 ----- ----- ----- -0.262 RESID 200 (Q): ----- -0.661 ----- ----- ----- 0.613 RESID 201 (D): ----- -2.440 ----- ----- ----- -0.555 RESID 202 (P): ----- -0.442 ----- ----- ----- ----- RESID 203 (R): ----- -0.522 ----- ----- ----- -0.072 RESID 204 (G): ----- -0.426 ----- ----- ----- 0.256 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.586 ppm Count: 36 Average Difference: 0.303 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 32 Average Difference: 0.098 +/- 0.482 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.077 -0.056 RESID 171 (V): H 7.178 7.178 7.995 -0.817 RESID 172 (P): HA 4.134 4.134 4.284 -0.150 RESID 173 (L): HA 4.008 4.008 4.594 -0.586 RESID 173 (L): H 8.380 8.380 7.483 0.897 RESID 174 (P): HA 4.270 4.270 4.463 -0.193 RESID 175 (A): HA 3.986 3.986 4.469 -0.483 RESID 175 (A): H 8.264 8.264 8.450 -0.186 RESID 176 (G): H 8.592 8.592 8.717 -0.125 RESID 177 (W): HA 5.507 5.507 5.744 -0.237 RESID 177 (W): H 7.519 7.519 7.574 -0.055 RESID 178 (E): HA 4.527 4.527 4.901 -0.374 RESID 178 (E): H 9.269 9.269 9.046 0.223 RESID 179 (M): HA 4.228 4.228 5.105 -0.877 RESID 179 (M): H 8.833 8.833 8.954 -0.121 RESID 180 (A): HA 4.150 4.150 4.613 -0.463 RESID 180 (A): H 8.195 8.195 8.355 -0.160 RESID 181 (K): HA 5.245 5.245 4.656 0.589 RESID 181 (K): H 7.878 7.878 8.260 -0.382 RESID 182 (T): HA 4.232 4.232 4.608 -0.376 RESID 182 (T): H 9.008 9.008 8.656 0.352 RESID 183 (S): HA 4.065 4.065 4.245 -0.180 RESID 183 (S): H 8.473 8.473 8.916 -0.443 RESID 184 (S): HA 4.405 4.405 4.397 0.008 RESID 184 (S): H 7.975 7.975 7.987 -0.012 RESID 185 (G): H 7.972 7.972 7.874 0.098 RESID 186 (Q): HA 4.221 4.221 4.422 -0.201 RESID 186 (Q): H 7.379 7.379 7.828 -0.449 RESID 187 (R): HA 4.239 4.239 4.359 -0.120 RESID 187 (R): H 8.775 8.775 8.764 0.011 RESID 188 (Y): HA 4.467 4.467 5.309 -0.842 RESID 188 (Y): H 8.452 8.452 7.319 1.133 RESID 189 (F): HA 5.102 5.102 5.874 -0.772 RESID 189 (F): H 8.695 8.695 9.107 -0.412 RESID 190 (L): HA 4.531 4.531 4.757 -0.226 RESID 190 (L): H 9.185 9.185 8.666 0.519 RESID 191 (N): HA 3.691 3.691 4.409 -0.718 RESID 191 (N): H 8.135 8.135 8.870 -0.735 RESID 192 (H): HA 4.076 4.076 4.321 -0.245 RESID 192 (H): H 8.502 8.502 8.285 0.217 RESID 193 (I): HA 3.611 3.611 3.871 -0.260 RESID 193 (I): H 8.024 8.024 7.594 0.430 RESID 194 (D): HA 4.352 4.352 4.440 -0.088 RESID 194 (D): H 6.873 6.873 7.967 -1.094 RESID 195 (Q): HA 3.620 3.620 3.848 -0.228 RESID 195 (Q): H 7.575 7.575 7.969 -0.394 RESID 196 (T): HA 4.413 4.413 4.528 -0.115 RESID 196 (T): H 7.632 7.632 7.430 0.202 RESID 197 (T): HA 5.298 5.298 4.444 0.854 RESID 197 (T): H 8.056 8.056 8.395 -0.339 RESID 198 (T): HA 4.633 4.633 4.777 -0.144 RESID 198 (T): H 9.007 9.007 8.818 0.189 RESID 199 (W): HA 4.886 4.886 4.686 0.200 RESID 199 (W): H 8.518 8.518 8.711 -0.193 RESID 200 (Q): HA 4.017 4.017 4.487 -0.470 RESID 200 (Q): H 8.453 8.453 7.912 0.541 RESID 201 (D): HA 2.364 2.364 4.524 -2.160 RESID 201 (D): H 8.083 8.083 8.764 -0.681 RESID 202 (P): HA 3.786 3.786 4.264 -0.478 RESID 203 (R): HA 3.718 3.718 4.174 -0.456 RESID 203 (R): H 8.145 8.145 8.309 -0.164 RESID 204 (G): HA 3.735 3.735 4.276 -0.541 RESID 204 (G): H 8.132 8.132 7.935 0.197 N HA C CA CB H RESID 172 (P): ----- -0.150 ----- ----- ----- ----- RESID 173 (L): ----- -0.586 ----- ----- ----- 0.897 RESID 174 (P): ----- -0.193 ----- ----- ----- ----- RESID 175 (A): ----- -0.483 ----- ----- ----- -0.186 RESID 176 (G): ----- ----- ----- ----- ----- -0.125 RESID 177 (W): ----- -0.237 ----- ----- ----- -0.055 RESID 178 (E): ----- -0.374 ----- ----- ----- 0.223 RESID 179 (M): ----- -0.877 ----- ----- ----- -0.121 RESID 180 (A): ----- -0.463 ----- ----- ----- -0.160 RESID 181 (K): ----- 0.589 ----- ----- ----- -0.382 RESID 182 (T): ----- -0.376 ----- ----- ----- 0.352 RESID 183 (S): ----- -0.180 ----- ----- ----- -0.443 RESID 184 (S): ----- 0.008 ----- ----- ----- -0.012 RESID 185 (G): ----- ----- ----- ----- ----- 0.098 RESID 186 (Q): ----- -0.201 ----- ----- ----- -0.449 RESID 187 (R): ----- -0.120 ----- ----- ----- 0.011 RESID 188 (Y): ----- -0.842 ----- ----- ----- 1.133 RESID 189 (F): ----- -0.772 ----- ----- ----- -0.412 RESID 190 (L): ----- -0.226 ----- ----- ----- 0.519 RESID 191 (N): ----- -0.718 ----- ----- ----- -0.735 RESID 192 (H): ----- -0.245 ----- ----- ----- 0.217 RESID 193 (I): ----- -0.260 ----- ----- ----- 0.430 RESID 194 (D): ----- -0.088 ----- ----- ----- -1.094 RESID 195 (Q): ----- -0.228 ----- ----- ----- -0.394 RESID 196 (T): ----- -0.115 ----- ----- ----- 0.202 RESID 197 (T): ----- 0.854 ----- ----- ----- -0.339 RESID 198 (T): ----- -0.144 ----- ----- ----- 0.189 RESID 199 (W): ----- 0.200 ----- ----- ----- -0.193 RESID 200 (Q): ----- -0.470 ----- ----- ----- 0.541 RESID 201 (D): ----- -2.160 ----- ----- ----- -0.681 RESID 202 (P): ----- -0.478 ----- ----- ----- ----- RESID 203 (R): ----- -0.456 ----- ----- ----- -0.164 RESID 204 (G): ----- -0.541 ----- ----- ----- 0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 36 Average Difference: 0.293 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 32 Average Difference: 0.084 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.020 0.001 RESID 171 (V): H 7.178 7.178 8.064 -0.886 RESID 172 (P): HA 4.134 4.134 4.224 -0.090 RESID 173 (L): HA 4.008 4.008 4.565 -0.557 RESID 173 (L): H 8.380 8.380 7.469 0.911 RESID 174 (P): HA 4.270 4.270 4.375 -0.105 RESID 175 (A): HA 3.986 3.986 4.490 -0.504 RESID 175 (A): H 8.264 8.264 8.496 -0.232 RESID 176 (G): H 8.592 8.592 8.708 -0.116 RESID 177 (W): HA 5.507 5.507 5.743 -0.236 RESID 177 (W): H 7.519 7.519 7.586 -0.067 RESID 178 (E): HA 4.527 4.527 4.760 -0.233 RESID 178 (E): H 9.269 9.269 9.146 0.123 RESID 179 (M): HA 4.228 4.228 4.967 -0.739 RESID 179 (M): H 8.833 8.833 8.878 -0.045 RESID 180 (A): HA 4.150 4.150 4.558 -0.408 RESID 180 (A): H 8.195 8.195 8.220 -0.025 RESID 181 (K): HA 5.245 5.245 4.941 0.304 RESID 181 (K): H 7.878 7.878 8.168 -0.290 RESID 182 (T): HA 4.232 4.232 4.577 -0.345 RESID 182 (T): H 9.008 9.008 8.711 0.297 RESID 183 (S): HA 4.065 4.065 4.266 -0.201 RESID 183 (S): H 8.473 8.473 8.923 -0.450 RESID 184 (S): HA 4.405 4.405 4.422 -0.017 RESID 184 (S): H 7.975 7.975 7.879 0.096 RESID 185 (G): H 7.972 7.972 8.047 -0.075 RESID 186 (Q): HA 4.221 4.221 4.590 -0.369 RESID 186 (Q): H 7.379 7.379 7.870 -0.491 RESID 187 (R): HA 4.239 4.239 4.289 -0.050 RESID 187 (R): H 8.775 8.775 8.757 0.018 RESID 188 (Y): HA 4.467 4.467 5.171 -0.704 RESID 188 (Y): H 8.452 8.452 7.281 1.171 RESID 189 (F): HA 5.102 5.102 5.775 -0.673 RESID 189 (F): H 8.695 8.695 9.122 -0.427 RESID 190 (L): HA 4.531 4.531 4.826 -0.295 RESID 190 (L): H 9.185 9.185 8.540 0.645 RESID 191 (N): HA 3.691 3.691 4.560 -0.869 RESID 191 (N): H 8.135 8.135 8.840 -0.705 RESID 192 (H): HA 4.076 4.076 4.347 -0.271 RESID 192 (H): H 8.502 8.502 8.162 0.340 RESID 193 (I): HA 3.611 3.611 3.922 -0.311 RESID 193 (I): H 8.024 8.024 7.669 0.355 RESID 194 (D): HA 4.352 4.352 4.457 -0.105 RESID 194 (D): H 6.873 6.873 7.654 -0.781 RESID 195 (Q): HA 3.620 3.620 3.824 -0.204 RESID 195 (Q): H 7.575 7.575 8.091 -0.516 RESID 196 (T): HA 4.413 4.413 4.619 -0.206 RESID 196 (T): H 7.632 7.632 7.496 0.136 RESID 197 (T): HA 5.298 5.298 4.475 0.823 RESID 197 (T): H 8.056 8.056 8.447 -0.391 RESID 198 (T): HA 4.633 4.633 4.749 -0.116 RESID 198 (T): H 9.007 9.007 8.921 0.086 RESID 199 (W): HA 4.886 4.886 4.653 0.233 RESID 199 (W): H 8.518 8.518 8.787 -0.269 RESID 200 (Q): HA 4.017 4.017 4.604 -0.587 RESID 200 (Q): H 8.453 8.453 7.731 0.722 RESID 201 (D): HA 2.364 2.364 4.458 -2.094 RESID 201 (D): H 8.083 8.083 8.635 -0.552 RESID 202 (P): HA 3.786 3.786 4.185 -0.399 RESID 203 (R): HA 3.718 3.718 4.202 -0.484 RESID 203 (R): H 8.145 8.145 8.282 -0.137 RESID 204 (G): HA 3.735 3.735 4.151 -0.416 RESID 204 (G): H 8.132 8.132 7.879 0.253 N HA C CA CB H RESID 172 (P): ----- -0.090 ----- ----- ----- ----- RESID 173 (L): ----- -0.557 ----- ----- ----- 0.911 RESID 174 (P): ----- -0.105 ----- ----- ----- ----- RESID 175 (A): ----- -0.504 ----- ----- ----- -0.232 RESID 176 (G): ----- ----- ----- ----- ----- -0.116 RESID 177 (W): ----- -0.236 ----- ----- ----- -0.067 RESID 178 (E): ----- -0.233 ----- ----- ----- 0.123 RESID 179 (M): ----- -0.739 ----- ----- ----- -0.045 RESID 180 (A): ----- -0.408 ----- ----- ----- -0.025 RESID 181 (K): ----- 0.304 ----- ----- ----- -0.290 RESID 182 (T): ----- -0.345 ----- ----- ----- 0.297 RESID 183 (S): ----- -0.201 ----- ----- ----- -0.450 RESID 184 (S): ----- -0.017 ----- ----- ----- 0.096 RESID 185 (G): ----- ----- ----- ----- ----- -0.075 RESID 186 (Q): ----- -0.369 ----- ----- ----- -0.491 RESID 187 (R): ----- -0.050 ----- ----- ----- 0.018 RESID 188 (Y): ----- -0.704 ----- ----- ----- 1.171 RESID 189 (F): ----- -0.673 ----- ----- ----- -0.427 RESID 190 (L): ----- -0.295 ----- ----- ----- 0.645 RESID 191 (N): ----- -0.869 ----- ----- ----- -0.705 RESID 192 (H): ----- -0.271 ----- ----- ----- 0.340 RESID 193 (I): ----- -0.311 ----- ----- ----- 0.355 RESID 194 (D): ----- -0.105 ----- ----- ----- -0.781 RESID 195 (Q): ----- -0.204 ----- ----- ----- -0.516 RESID 196 (T): ----- -0.206 ----- ----- ----- 0.136 RESID 197 (T): ----- 0.823 ----- ----- ----- -0.391 RESID 198 (T): ----- -0.116 ----- ----- ----- 0.086 RESID 199 (W): ----- 0.233 ----- ----- ----- -0.269 RESID 200 (Q): ----- -0.587 ----- ----- ----- 0.722 RESID 201 (D): ----- -2.094 ----- ----- ----- -0.552 RESID 202 (P): ----- -0.399 ----- ----- ----- ----- RESID 203 (R): ----- -0.484 ----- ----- ----- -0.137 RESID 204 (G): ----- -0.416 ----- ----- ----- 0.253 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.532 ppm Count: 36 Average Difference: 0.283 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 32 Average Difference: 0.068 +/- 0.499 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.006 0.015 RESID 171 (V): H 7.178 7.178 8.116 -0.938 RESID 172 (P): HA 4.134 4.134 4.210 -0.076 RESID 173 (L): HA 4.008 4.008 4.548 -0.540 RESID 173 (L): H 8.380 8.380 7.441 0.939 RESID 174 (P): HA 4.270 4.270 4.342 -0.072 RESID 175 (A): HA 3.986 3.986 4.487 -0.501 RESID 175 (A): H 8.264 8.264 8.508 -0.244 RESID 176 (G): H 8.592 8.592 8.703 -0.111 RESID 177 (W): HA 5.507 5.507 5.754 -0.247 RESID 177 (W): H 7.519 7.519 7.571 -0.052 RESID 178 (E): HA 4.527 4.527 4.752 -0.225 RESID 178 (E): H 9.269 9.269 9.093 0.176 RESID 179 (M): HA 4.228 4.228 5.125 -0.897 RESID 179 (M): H 8.833 8.833 8.833 -0.000 RESID 180 (A): HA 4.150 4.150 4.659 -0.509 RESID 180 (A): H 8.195 8.195 8.157 0.038 RESID 181 (K): HA 5.245 5.245 4.913 0.332 RESID 181 (K): H 7.878 7.878 8.225 -0.347 RESID 182 (T): HA 4.232 4.232 4.580 -0.348 RESID 182 (T): H 9.008 9.008 8.739 0.269 RESID 183 (S): HA 4.065 4.065 4.236 -0.171 RESID 183 (S): H 8.473 8.473 8.818 -0.345 RESID 184 (S): HA 4.405 4.405 4.418 -0.013 RESID 184 (S): H 7.975 7.975 7.776 0.199 RESID 185 (G): H 7.972 7.972 7.999 -0.027 RESID 186 (Q): HA 4.221 4.221 4.514 -0.293 RESID 186 (Q): H 7.379 7.379 7.764 -0.385 RESID 187 (R): HA 4.239 4.239 4.281 -0.042 RESID 187 (R): H 8.775 8.775 8.832 -0.057 RESID 188 (Y): HA 4.467 4.467 5.247 -0.780 RESID 188 (Y): H 8.452 8.452 7.346 1.106 RESID 189 (F): HA 5.102 5.102 5.793 -0.691 RESID 189 (F): H 8.695 8.695 9.215 -0.520 RESID 190 (L): HA 4.531 4.531 4.842 -0.311 RESID 190 (L): H 9.185 9.185 8.677 0.508 RESID 191 (N): HA 3.691 3.691 4.748 -1.057 RESID 191 (N): H 8.135 8.135 8.779 -0.644 RESID 192 (H): HA 4.076 4.076 4.350 -0.274 RESID 192 (H): H 8.502 8.502 8.525 -0.023 RESID 193 (I): HA 3.611 3.611 3.940 -0.329 RESID 193 (I): H 8.024 8.024 7.746 0.278 RESID 194 (D): HA 4.352 4.352 4.507 -0.155 RESID 194 (D): H 6.873 6.873 7.969 -1.096 RESID 195 (Q): HA 3.620 3.620 3.855 -0.235 RESID 195 (Q): H 7.575 7.575 8.063 -0.488 RESID 196 (T): HA 4.413 4.413 4.614 -0.201 RESID 196 (T): H 7.632 7.632 7.474 0.158 RESID 197 (T): HA 5.298 5.298 4.385 0.913 RESID 197 (T): H 8.056 8.056 8.506 -0.450 RESID 198 (T): HA 4.633 4.633 4.710 -0.077 RESID 198 (T): H 9.007 9.007 8.829 0.178 RESID 199 (W): HA 4.886 4.886 4.724 0.162 RESID 199 (W): H 8.518 8.518 8.774 -0.256 RESID 200 (Q): HA 4.017 4.017 4.547 -0.530 RESID 200 (Q): H 8.453 8.453 7.781 0.672 RESID 201 (D): HA 2.364 2.364 4.711 -2.347 RESID 201 (D): H 8.083 8.083 8.700 -0.617 RESID 202 (P): HA 3.786 3.786 4.220 -0.434 RESID 203 (R): HA 3.718 3.718 4.203 -0.485 RESID 203 (R): H 8.145 8.145 8.171 -0.026 RESID 204 (G): HA 3.735 3.735 4.313 -0.578 RESID 204 (G): H 8.132 8.132 7.728 0.404 N HA C CA CB H RESID 172 (P): ----- -0.076 ----- ----- ----- ----- RESID 173 (L): ----- -0.540 ----- ----- ----- 0.939 RESID 174 (P): ----- -0.072 ----- ----- ----- ----- RESID 175 (A): ----- -0.501 ----- ----- ----- -0.244 RESID 176 (G): ----- ----- ----- ----- ----- -0.111 RESID 177 (W): ----- -0.247 ----- ----- ----- -0.052 RESID 178 (E): ----- -0.225 ----- ----- ----- 0.176 RESID 179 (M): ----- -0.897 ----- ----- ----- -0.000 RESID 180 (A): ----- -0.509 ----- ----- ----- 0.038 RESID 181 (K): ----- 0.332 ----- ----- ----- -0.347 RESID 182 (T): ----- -0.348 ----- ----- ----- 0.269 RESID 183 (S): ----- -0.171 ----- ----- ----- -0.345 RESID 184 (S): ----- -0.013 ----- ----- ----- 0.199 RESID 185 (G): ----- ----- ----- ----- ----- -0.027 RESID 186 (Q): ----- -0.293 ----- ----- ----- -0.385 RESID 187 (R): ----- -0.042 ----- ----- ----- -0.057 RESID 188 (Y): ----- -0.780 ----- ----- ----- 1.106 RESID 189 (F): ----- -0.691 ----- ----- ----- -0.520 RESID 190 (L): ----- -0.311 ----- ----- ----- 0.508 RESID 191 (N): ----- -1.057 ----- ----- ----- -0.644 RESID 192 (H): ----- -0.274 ----- ----- ----- -0.023 RESID 193 (I): ----- -0.329 ----- ----- ----- 0.278 RESID 194 (D): ----- -0.155 ----- ----- ----- -1.096 RESID 195 (Q): ----- -0.235 ----- ----- ----- -0.488 RESID 196 (T): ----- -0.201 ----- ----- ----- 0.158 RESID 197 (T): ----- 0.913 ----- ----- ----- -0.450 RESID 198 (T): ----- -0.077 ----- ----- ----- 0.178 RESID 199 (W): ----- 0.162 ----- ----- ----- -0.256 RESID 200 (Q): ----- -0.530 ----- ----- ----- 0.672 RESID 201 (D): ----- -2.347 ----- ----- ----- -0.617 RESID 202 (P): ----- -0.434 ----- ----- ----- ----- RESID 203 (R): ----- -0.485 ----- ----- ----- -0.026 RESID 204 (G): ----- -0.578 ----- ----- ----- 0.404 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.584 ppm Count: 36 Average Difference: 0.313 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 32 Average Difference: 0.076 +/- 0.499 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.010 0.011 RESID 171 (V): H 7.178 7.178 8.117 -0.939 RESID 172 (P): HA 4.134 4.134 4.242 -0.108 RESID 173 (L): HA 4.008 4.008 4.541 -0.533 RESID 173 (L): H 8.380 8.380 7.579 0.801 RESID 174 (P): HA 4.270 4.270 4.447 -0.177 RESID 175 (A): HA 3.986 3.986 4.436 -0.450 RESID 175 (A): H 8.264 8.264 8.453 -0.189 RESID 176 (G): H 8.592 8.592 8.691 -0.099 RESID 177 (W): HA 5.507 5.507 5.759 -0.252 RESID 177 (W): H 7.519 7.519 7.575 -0.056 RESID 178 (E): HA 4.527 4.527 4.762 -0.235 RESID 178 (E): H 9.269 9.269 9.085 0.184 RESID 179 (M): HA 4.228 4.228 5.119 -0.891 RESID 179 (M): H 8.833 8.833 8.823 0.010 RESID 180 (A): HA 4.150 4.150 4.631 -0.481 RESID 180 (A): H 8.195 8.195 8.272 -0.077 RESID 181 (K): HA 5.245 5.245 5.140 0.105 RESID 181 (K): H 7.878 7.878 8.150 -0.272 RESID 182 (T): HA 4.232 4.232 4.640 -0.408 RESID 182 (T): H 9.008 9.008 8.779 0.229 RESID 183 (S): HA 4.065 4.065 4.279 -0.214 RESID 183 (S): H 8.473 8.473 8.877 -0.404 RESID 184 (S): HA 4.405 4.405 4.419 -0.014 RESID 184 (S): H 7.975 7.975 7.837 0.138 RESID 185 (G): H 7.972 7.972 8.032 -0.060 RESID 186 (Q): HA 4.221 4.221 4.578 -0.357 RESID 186 (Q): H 7.379 7.379 7.684 -0.305 RESID 187 (R): HA 4.239 4.239 4.245 -0.006 RESID 187 (R): H 8.775 8.775 8.748 0.027 RESID 188 (Y): HA 4.467 4.467 5.125 -0.658 RESID 188 (Y): H 8.452 8.452 7.228 1.224 RESID 189 (F): HA 5.102 5.102 5.721 -0.619 RESID 189 (F): H 8.695 8.695 9.169 -0.474 RESID 190 (L): HA 4.531 4.531 4.661 -0.130 RESID 190 (L): H 9.185 9.185 8.910 0.275 RESID 191 (N): HA 3.691 3.691 4.235 -0.544 RESID 191 (N): H 8.135 8.135 8.913 -0.778 RESID 192 (H): HA 4.076 4.076 4.361 -0.285 RESID 192 (H): H 8.502 8.502 8.610 -0.108 RESID 193 (I): HA 3.611 3.611 3.952 -0.341 RESID 193 (I): H 8.024 8.024 7.708 0.316 RESID 194 (D): HA 4.352 4.352 4.544 -0.192 RESID 194 (D): H 6.873 6.873 7.590 -0.717 RESID 195 (Q): HA 3.620 3.620 3.818 -0.199 RESID 195 (Q): H 7.575 7.575 8.091 -0.515 RESID 196 (T): HA 4.413 4.413 4.608 -0.195 RESID 196 (T): H 7.632 7.632 7.446 0.186 RESID 197 (T): HA 5.298 5.298 4.423 0.875 RESID 197 (T): H 8.056 8.056 8.419 -0.363 RESID 198 (T): HA 4.633 4.633 4.831 -0.198 RESID 198 (T): H 9.007 9.007 8.406 0.601 RESID 199 (W): HA 4.886 4.886 4.540 0.346 RESID 199 (W): H 8.518 8.518 8.713 -0.195 RESID 200 (Q): HA 4.017 4.017 4.518 -0.501 RESID 200 (Q): H 8.453 8.453 7.930 0.523 RESID 201 (D): HA 2.364 2.364 4.755 -2.391 RESID 201 (D): H 8.083 8.083 8.655 -0.572 RESID 202 (P): HA 3.786 3.786 4.256 -0.470 RESID 203 (R): HA 3.718 3.718 4.135 -0.417 RESID 203 (R): H 8.145 8.145 8.022 0.123 RESID 204 (G): HA 3.735 3.735 4.440 -0.705 RESID 204 (G): H 8.132 8.132 7.774 0.358 N HA C CA CB H RESID 172 (P): ----- -0.108 ----- ----- ----- ----- RESID 173 (L): ----- -0.533 ----- ----- ----- 0.801 RESID 174 (P): ----- -0.177 ----- ----- ----- ----- RESID 175 (A): ----- -0.450 ----- ----- ----- -0.189 RESID 176 (G): ----- ----- ----- ----- ----- -0.099 RESID 177 (W): ----- -0.252 ----- ----- ----- -0.056 RESID 178 (E): ----- -0.235 ----- ----- ----- 0.184 RESID 179 (M): ----- -0.891 ----- ----- ----- 0.010 RESID 180 (A): ----- -0.481 ----- ----- ----- -0.077 RESID 181 (K): ----- 0.105 ----- ----- ----- -0.272 RESID 182 (T): ----- -0.408 ----- ----- ----- 0.229 RESID 183 (S): ----- -0.214 ----- ----- ----- -0.404 RESID 184 (S): ----- -0.014 ----- ----- ----- 0.138 RESID 185 (G): ----- ----- ----- ----- ----- -0.060 RESID 186 (Q): ----- -0.357 ----- ----- ----- -0.305 RESID 187 (R): ----- -0.006 ----- ----- ----- 0.027 RESID 188 (Y): ----- -0.658 ----- ----- ----- 1.224 RESID 189 (F): ----- -0.619 ----- ----- ----- -0.474 RESID 190 (L): ----- -0.130 ----- ----- ----- 0.275 RESID 191 (N): ----- -0.544 ----- ----- ----- -0.778 RESID 192 (H): ----- -0.285 ----- ----- ----- -0.108 RESID 193 (I): ----- -0.341 ----- ----- ----- 0.316 RESID 194 (D): ----- -0.192 ----- ----- ----- -0.717 RESID 195 (Q): ----- -0.199 ----- ----- ----- -0.515 RESID 196 (T): ----- -0.195 ----- ----- ----- 0.186 RESID 197 (T): ----- 0.875 ----- ----- ----- -0.363 RESID 198 (T): ----- -0.198 ----- ----- ----- 0.601 RESID 199 (W): ----- 0.346 ----- ----- ----- -0.195 RESID 200 (Q): ----- -0.501 ----- ----- ----- 0.523 RESID 201 (D): ----- -2.391 ----- ----- ----- -0.572 RESID 202 (P): ----- -0.470 ----- ----- ----- ----- RESID 203 (R): ----- -0.417 ----- ----- ----- 0.123 RESID 204 (G): ----- -0.705 ----- ----- ----- 0.358 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.563 ppm Count: 36 Average Difference: 0.311 +/- 0.476 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 32 Average Difference: 0.060 +/- 0.479 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.071 -0.050 RESID 171 (V): H 7.178 7.178 8.066 -0.888 RESID 172 (P): HA 4.134 4.134 4.310 -0.176 RESID 173 (L): HA 4.008 4.008 4.588 -0.580 RESID 173 (L): H 8.380 8.380 7.480 0.900 RESID 174 (P): HA 4.270 4.270 4.453 -0.183 RESID 175 (A): HA 3.986 3.986 4.484 -0.498 RESID 175 (A): H 8.264 8.264 8.508 -0.244 RESID 176 (G): H 8.592 8.592 8.698 -0.106 RESID 177 (W): HA 5.507 5.507 5.782 -0.275 RESID 177 (W): H 7.519 7.519 7.556 -0.037 RESID 178 (E): HA 4.527 4.527 4.762 -0.235 RESID 178 (E): H 9.269 9.269 9.141 0.128 RESID 179 (M): HA 4.228 4.228 5.087 -0.859 RESID 179 (M): H 8.833 8.833 8.822 0.011 RESID 180 (A): HA 4.150 4.150 4.646 -0.496 RESID 180 (A): H 8.195 8.195 8.074 0.121 RESID 181 (K): HA 5.245 5.245 4.961 0.284 RESID 181 (K): H 7.878 7.878 8.226 -0.348 RESID 182 (T): HA 4.232 4.232 4.614 -0.382 RESID 182 (T): H 9.008 9.008 8.772 0.236 RESID 183 (S): HA 4.065 4.065 4.258 -0.193 RESID 183 (S): H 8.473 8.473 8.834 -0.361 RESID 184 (S): HA 4.405 4.405 4.393 0.012 RESID 184 (S): H 7.975 7.975 7.812 0.163 RESID 185 (G): H 7.972 7.972 7.841 0.131 RESID 186 (Q): HA 4.221 4.221 4.556 -0.335 RESID 186 (Q): H 7.379 7.379 8.002 -0.623 RESID 187 (R): HA 4.239 4.239 4.325 -0.086 RESID 187 (R): H 8.775 8.775 8.812 -0.037 RESID 188 (Y): HA 4.467 4.467 5.077 -0.610 RESID 188 (Y): H 8.452 8.452 7.359 1.093 RESID 189 (F): HA 5.102 5.102 5.779 -0.677 RESID 189 (F): H 8.695 8.695 9.273 -0.578 RESID 190 (L): HA 4.531 4.531 4.706 -0.175 RESID 190 (L): H 9.185 9.185 8.644 0.541 RESID 191 (N): HA 3.691 3.691 4.403 -0.712 RESID 191 (N): H 8.135 8.135 8.836 -0.701 RESID 192 (H): HA 4.076 4.076 4.355 -0.279 RESID 192 (H): H 8.502 8.502 8.316 0.186 RESID 193 (I): HA 3.611 3.611 3.919 -0.308 RESID 193 (I): H 8.024 8.024 7.567 0.457 RESID 194 (D): HA 4.352 4.352 4.475 -0.123 RESID 194 (D): H 6.873 6.873 7.703 -0.830 RESID 195 (Q): HA 3.620 3.620 3.829 -0.209 RESID 195 (Q): H 7.575 7.575 7.880 -0.305 RESID 196 (T): HA 4.413 4.413 4.565 -0.152 RESID 196 (T): H 7.632 7.632 7.670 -0.038 RESID 197 (T): HA 5.298 5.298 4.453 0.845 RESID 197 (T): H 8.056 8.056 8.357 -0.301 RESID 198 (T): HA 4.633 4.633 4.717 -0.084 RESID 198 (T): H 9.007 9.007 8.869 0.138 RESID 199 (W): HA 4.886 4.886 4.641 0.245 RESID 199 (W): H 8.518 8.518 8.789 -0.271 RESID 200 (Q): HA 4.017 4.017 4.661 -0.644 RESID 200 (Q): H 8.453 8.453 7.916 0.537 RESID 201 (D): HA 2.364 2.364 4.718 -2.354 RESID 201 (D): H 8.083 8.083 8.667 -0.584 RESID 202 (P): HA 3.786 3.786 4.242 -0.456 RESID 203 (R): HA 3.718 3.718 4.140 -0.422 RESID 203 (R): H 8.145 8.145 8.586 -0.441 RESID 204 (G): HA 3.735 3.735 4.121 -0.386 RESID 204 (G): H 8.132 8.132 7.606 0.526 N HA C CA CB H RESID 172 (P): ----- -0.176 ----- ----- ----- ----- RESID 173 (L): ----- -0.580 ----- ----- ----- 0.900 RESID 174 (P): ----- -0.183 ----- ----- ----- ----- RESID 175 (A): ----- -0.498 ----- ----- ----- -0.244 RESID 176 (G): ----- ----- ----- ----- ----- -0.106 RESID 177 (W): ----- -0.275 ----- ----- ----- -0.037 RESID 178 (E): ----- -0.235 ----- ----- ----- 0.128 RESID 179 (M): ----- -0.859 ----- ----- ----- 0.011 RESID 180 (A): ----- -0.496 ----- ----- ----- 0.121 RESID 181 (K): ----- 0.284 ----- ----- ----- -0.348 RESID 182 (T): ----- -0.382 ----- ----- ----- 0.236 RESID 183 (S): ----- -0.193 ----- ----- ----- -0.361 RESID 184 (S): ----- 0.012 ----- ----- ----- 0.163 RESID 185 (G): ----- ----- ----- ----- ----- 0.131 RESID 186 (Q): ----- -0.335 ----- ----- ----- -0.623 RESID 187 (R): ----- -0.086 ----- ----- ----- -0.037 RESID 188 (Y): ----- -0.610 ----- ----- ----- 1.093 RESID 189 (F): ----- -0.677 ----- ----- ----- -0.578 RESID 190 (L): ----- -0.175 ----- ----- ----- 0.541 RESID 191 (N): ----- -0.712 ----- ----- ----- -0.701 RESID 192 (H): ----- -0.279 ----- ----- ----- 0.186 RESID 193 (I): ----- -0.308 ----- ----- ----- 0.457 RESID 194 (D): ----- -0.123 ----- ----- ----- -0.830 RESID 195 (Q): ----- -0.209 ----- ----- ----- -0.305 RESID 196 (T): ----- -0.152 ----- ----- ----- -0.038 RESID 197 (T): ----- 0.845 ----- ----- ----- -0.301 RESID 198 (T): ----- -0.084 ----- ----- ----- 0.138 RESID 199 (W): ----- 0.245 ----- ----- ----- -0.271 RESID 200 (Q): ----- -0.644 ----- ----- ----- 0.537 RESID 201 (D): ----- -2.354 ----- ----- ----- -0.584 RESID 202 (P): ----- -0.456 ----- ----- ----- ----- RESID 203 (R): ----- -0.422 ----- ----- ----- -0.441 RESID 204 (G): ----- -0.386 ----- ----- ----- 0.526 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.563 ppm Count: 36 Average Difference: 0.291 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 32 Average Difference: 0.067 +/- 0.485 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.182 -0.161 RESID 171 (V): H 7.178 7.178 7.966 -0.788 RESID 172 (P): HA 4.134 4.134 4.326 -0.192 RESID 173 (L): HA 4.008 4.008 4.600 -0.592 RESID 173 (L): H 8.380 8.380 7.199 1.181 RESID 174 (P): HA 4.270 4.270 4.328 -0.058 RESID 175 (A): HA 3.986 3.986 4.485 -0.499 RESID 175 (A): H 8.264 8.264 8.230 0.034 RESID 176 (G): H 8.592 8.592 8.683 -0.091 RESID 177 (W): HA 5.507 5.507 5.761 -0.254 RESID 177 (W): H 7.519 7.519 7.555 -0.036 RESID 178 (E): HA 4.527 4.527 4.841 -0.314 RESID 178 (E): H 9.269 9.269 9.258 0.011 RESID 179 (M): HA 4.228 4.228 5.067 -0.839 RESID 179 (M): H 8.833 8.833 8.962 -0.129 RESID 180 (A): HA 4.150 4.150 4.647 -0.497 RESID 180 (A): H 8.195 8.195 8.295 -0.100 RESID 181 (K): HA 5.245 5.245 5.121 0.124 RESID 181 (K): H 7.878 7.878 8.194 -0.316 RESID 182 (T): HA 4.232 4.232 4.642 -0.410 RESID 182 (T): H 9.008 9.008 8.685 0.323 RESID 183 (S): HA 4.065 4.065 4.292 -0.227 RESID 183 (S): H 8.473 8.473 8.807 -0.334 RESID 184 (S): HA 4.405 4.405 4.429 -0.024 RESID 184 (S): H 7.975 7.975 7.828 0.147 RESID 185 (G): H 7.972 7.972 7.939 0.033 RESID 186 (Q): HA 4.221 4.221 4.494 -0.273 RESID 186 (Q): H 7.379 7.379 7.810 -0.431 RESID 187 (R): HA 4.239 4.239 4.323 -0.084 RESID 187 (R): H 8.775 8.775 8.773 0.002 RESID 188 (Y): HA 4.467 4.467 5.330 -0.863 RESID 188 (Y): H 8.452 8.452 7.487 0.965 RESID 189 (F): HA 5.102 5.102 5.839 -0.737 RESID 189 (F): H 8.695 8.695 9.264 -0.569 RESID 190 (L): HA 4.531 4.531 4.799 -0.268 RESID 190 (L): H 9.185 9.185 8.677 0.508 RESID 191 (N): HA 3.691 3.691 4.500 -0.809 RESID 191 (N): H 8.135 8.135 8.974 -0.839 RESID 192 (H): HA 4.076 4.076 4.346 -0.270 RESID 192 (H): H 8.502 8.502 8.522 -0.020 RESID 193 (I): HA 3.611 3.611 3.962 -0.351 RESID 193 (I): H 8.024 8.024 7.669 0.355 RESID 194 (D): HA 4.352 4.352 4.487 -0.135 RESID 194 (D): H 6.873 6.873 7.590 -0.717 RESID 195 (Q): HA 3.620 3.620 3.836 -0.216 RESID 195 (Q): H 7.575 7.575 8.195 -0.620 RESID 196 (T): HA 4.413 4.413 4.627 -0.214 RESID 196 (T): H 7.632 7.632 7.393 0.239 RESID 197 (T): HA 5.298 5.298 4.416 0.882 RESID 197 (T): H 8.056 8.056 8.532 -0.476 RESID 198 (T): HA 4.633 4.633 4.786 -0.153 RESID 198 (T): H 9.007 9.007 8.818 0.189 RESID 199 (W): HA 4.886 4.886 4.557 0.329 RESID 199 (W): H 8.518 8.518 8.689 -0.171 RESID 200 (Q): HA 4.017 4.017 4.486 -0.469 RESID 200 (Q): H 8.453 8.453 7.941 0.512 RESID 201 (D): HA 2.364 2.364 4.660 -2.296 RESID 201 (D): H 8.083 8.083 8.697 -0.614 RESID 202 (P): HA 3.786 3.786 4.285 -0.499 RESID 203 (R): HA 3.718 3.718 4.252 -0.534 RESID 203 (R): H 8.145 8.145 8.548 -0.403 RESID 204 (G): HA 3.735 3.735 4.269 -0.534 RESID 204 (G): H 8.132 8.132 7.738 0.394 N HA C CA CB H RESID 172 (P): ----- -0.192 ----- ----- ----- ----- RESID 173 (L): ----- -0.592 ----- ----- ----- 1.181 RESID 174 (P): ----- -0.058 ----- ----- ----- ----- RESID 175 (A): ----- -0.499 ----- ----- ----- 0.034 RESID 176 (G): ----- ----- ----- ----- ----- -0.091 RESID 177 (W): ----- -0.254 ----- ----- ----- -0.036 RESID 178 (E): ----- -0.314 ----- ----- ----- 0.011 RESID 179 (M): ----- -0.839 ----- ----- ----- -0.129 RESID 180 (A): ----- -0.497 ----- ----- ----- -0.100 RESID 181 (K): ----- 0.124 ----- ----- ----- -0.316 RESID 182 (T): ----- -0.410 ----- ----- ----- 0.323 RESID 183 (S): ----- -0.227 ----- ----- ----- -0.334 RESID 184 (S): ----- -0.024 ----- ----- ----- 0.147 RESID 185 (G): ----- ----- ----- ----- ----- 0.033 RESID 186 (Q): ----- -0.273 ----- ----- ----- -0.431 RESID 187 (R): ----- -0.084 ----- ----- ----- 0.002 RESID 188 (Y): ----- -0.863 ----- ----- ----- 0.965 RESID 189 (F): ----- -0.737 ----- ----- ----- -0.569 RESID 190 (L): ----- -0.268 ----- ----- ----- 0.508 RESID 191 (N): ----- -0.809 ----- ----- ----- -0.839 RESID 192 (H): ----- -0.270 ----- ----- ----- -0.020 RESID 193 (I): ----- -0.351 ----- ----- ----- 0.355 RESID 194 (D): ----- -0.135 ----- ----- ----- -0.717 RESID 195 (Q): ----- -0.216 ----- ----- ----- -0.620 RESID 196 (T): ----- -0.214 ----- ----- ----- 0.239 RESID 197 (T): ----- 0.882 ----- ----- ----- -0.476 RESID 198 (T): ----- -0.153 ----- ----- ----- 0.189 RESID 199 (W): ----- 0.329 ----- ----- ----- -0.171 RESID 200 (Q): ----- -0.469 ----- ----- ----- 0.512 RESID 201 (D): ----- -2.296 ----- ----- ----- -0.614 RESID 202 (P): ----- -0.499 ----- ----- ----- ----- RESID 203 (R): ----- -0.534 ----- ----- ----- -0.403 RESID 204 (G): ----- -0.534 ----- ----- ----- 0.394 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 36 Average Difference: 0.323 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 32 Average Difference: 0.078 +/- 0.491 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.021 0.000 RESID 171 (V): H 7.178 7.178 8.060 -0.882 RESID 172 (P): HA 4.134 4.134 4.283 -0.149 RESID 173 (L): HA 4.008 4.008 4.606 -0.598 RESID 173 (L): H 8.380 8.380 7.470 0.910 RESID 174 (P): HA 4.270 4.270 4.490 -0.220 RESID 175 (A): HA 3.986 3.986 4.516 -0.530 RESID 175 (A): H 8.264 8.264 8.499 -0.235 RESID 176 (G): H 8.592 8.592 8.695 -0.103 RESID 177 (W): HA 5.507 5.507 5.744 -0.236 RESID 177 (W): H 7.519 7.519 7.559 -0.040 RESID 178 (E): HA 4.527 4.527 4.848 -0.321 RESID 178 (E): H 9.269 9.269 9.222 0.047 RESID 179 (M): HA 4.228 4.228 4.950 -0.722 RESID 179 (M): H 8.833 8.833 8.906 -0.073 RESID 180 (A): HA 4.150 4.150 4.563 -0.413 RESID 180 (A): H 8.195 8.195 8.158 0.037 RESID 181 (K): HA 5.245 5.245 5.008 0.237 RESID 181 (K): H 7.878 7.878 8.195 -0.317 RESID 182 (T): HA 4.232 4.232 4.607 -0.375 RESID 182 (T): H 9.008 9.008 8.828 0.180 RESID 183 (S): HA 4.065 4.065 4.298 -0.233 RESID 183 (S): H 8.473 8.473 8.833 -0.360 RESID 184 (S): HA 4.405 4.405 4.391 0.014 RESID 184 (S): H 7.975 7.975 7.999 -0.024 RESID 185 (G): H 7.972 7.972 7.923 0.049 RESID 186 (Q): HA 4.221 4.221 4.554 -0.333 RESID 186 (Q): H 7.379 7.379 7.665 -0.286 RESID 187 (R): HA 4.239 4.239 4.474 -0.235 RESID 187 (R): H 8.775 8.775 8.857 -0.082 RESID 188 (Y): HA 4.467 4.467 5.460 -0.993 RESID 188 (Y): H 8.452 8.452 7.409 1.043 RESID 189 (F): HA 5.102 5.102 5.851 -0.749 RESID 189 (F): H 8.695 8.695 9.294 -0.599 RESID 190 (L): HA 4.531 4.531 4.855 -0.324 RESID 190 (L): H 9.185 9.185 8.522 0.663 RESID 191 (N): HA 3.691 3.691 4.412 -0.721 RESID 191 (N): H 8.135 8.135 8.508 -0.373 RESID 192 (H): HA 4.076 4.076 4.368 -0.292 RESID 192 (H): H 8.502 8.502 8.194 0.308 RESID 193 (I): HA 3.611 3.611 3.933 -0.322 RESID 193 (I): H 8.024 8.024 7.717 0.307 RESID 194 (D): HA 4.352 4.352 4.476 -0.124 RESID 194 (D): H 6.873 6.873 7.969 -1.096 RESID 195 (Q): HA 3.620 3.620 3.825 -0.205 RESID 195 (Q): H 7.575 7.575 7.876 -0.301 RESID 196 (T): HA 4.413 4.413 4.565 -0.152 RESID 196 (T): H 7.632 7.632 7.712 -0.080 RESID 197 (T): HA 5.298 5.298 4.447 0.851 RESID 197 (T): H 8.056 8.056 8.386 -0.330 RESID 198 (T): HA 4.633 4.633 4.756 -0.123 RESID 198 (T): H 9.007 9.007 8.436 0.571 RESID 199 (W): HA 4.886 4.886 4.699 0.187 RESID 199 (W): H 8.518 8.518 8.746 -0.228 RESID 200 (Q): HA 4.017 4.017 4.548 -0.531 RESID 200 (Q): H 8.453 8.453 7.789 0.664 RESID 201 (D): HA 2.364 2.364 4.471 -2.107 RESID 201 (D): H 8.083 8.083 8.582 -0.499 RESID 202 (P): HA 3.786 3.786 4.109 -0.323 RESID 203 (R): HA 3.718 3.718 4.218 -0.500 RESID 203 (R): H 8.145 8.145 7.703 0.442 RESID 204 (G): HA 3.735 3.735 4.363 -0.628 RESID 204 (G): H 8.132 8.132 7.913 0.219 N HA C CA CB H RESID 172 (P): ----- -0.149 ----- ----- ----- ----- RESID 173 (L): ----- -0.598 ----- ----- ----- 0.910 RESID 174 (P): ----- -0.220 ----- ----- ----- ----- RESID 175 (A): ----- -0.530 ----- ----- ----- -0.235 RESID 176 (G): ----- ----- ----- ----- ----- -0.103 RESID 177 (W): ----- -0.236 ----- ----- ----- -0.040 RESID 178 (E): ----- -0.321 ----- ----- ----- 0.047 RESID 179 (M): ----- -0.722 ----- ----- ----- -0.073 RESID 180 (A): ----- -0.413 ----- ----- ----- 0.037 RESID 181 (K): ----- 0.237 ----- ----- ----- -0.317 RESID 182 (T): ----- -0.375 ----- ----- ----- 0.180 RESID 183 (S): ----- -0.233 ----- ----- ----- -0.360 RESID 184 (S): ----- 0.014 ----- ----- ----- -0.024 RESID 185 (G): ----- ----- ----- ----- ----- 0.049 RESID 186 (Q): ----- -0.333 ----- ----- ----- -0.286 RESID 187 (R): ----- -0.235 ----- ----- ----- -0.082 RESID 188 (Y): ----- -0.993 ----- ----- ----- 1.043 RESID 189 (F): ----- -0.749 ----- ----- ----- -0.599 RESID 190 (L): ----- -0.324 ----- ----- ----- 0.663 RESID 191 (N): ----- -0.721 ----- ----- ----- -0.373 RESID 192 (H): ----- -0.292 ----- ----- ----- 0.308 RESID 193 (I): ----- -0.322 ----- ----- ----- 0.307 RESID 194 (D): ----- -0.124 ----- ----- ----- -1.096 RESID 195 (Q): ----- -0.205 ----- ----- ----- -0.301 RESID 196 (T): ----- -0.152 ----- ----- ----- -0.080 RESID 197 (T): ----- 0.851 ----- ----- ----- -0.330 RESID 198 (T): ----- -0.123 ----- ----- ----- 0.571 RESID 199 (W): ----- 0.187 ----- ----- ----- -0.228 RESID 200 (Q): ----- -0.531 ----- ----- ----- 0.664 RESID 201 (D): ----- -2.107 ----- ----- ----- -0.499 RESID 202 (P): ----- -0.323 ----- ----- ----- ----- RESID 203 (R): ----- -0.500 ----- ----- ----- 0.442 RESID 204 (G): ----- -0.628 ----- ----- ----- 0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.548 ppm Count: 36 Average Difference: 0.321 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 32 Average Difference: 0.043 +/- 0.500 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.181 -0.160 RESID 171 (V): H 7.178 7.178 7.966 -0.788 RESID 172 (P): HA 4.134 4.134 4.416 -0.282 RESID 173 (L): HA 4.008 4.008 4.612 -0.604 RESID 173 (L): H 8.380 8.380 7.243 1.137 RESID 174 (P): HA 4.270 4.270 4.294 -0.024 RESID 175 (A): HA 3.986 3.986 4.486 -0.499 RESID 175 (A): H 8.264 8.264 8.222 0.042 RESID 176 (G): H 8.592 8.592 8.695 -0.103 RESID 177 (W): HA 5.507 5.507 5.835 -0.328 RESID 177 (W): H 7.519 7.519 7.565 -0.046 RESID 178 (E): HA 4.527 4.527 4.796 -0.269 RESID 178 (E): H 9.269 9.269 9.248 0.021 RESID 179 (M): HA 4.228 4.228 5.047 -0.819 RESID 179 (M): H 8.833 8.833 8.896 -0.063 RESID 180 (A): HA 4.150 4.150 4.595 -0.445 RESID 180 (A): H 8.195 8.195 8.141 0.054 RESID 181 (K): HA 5.245 5.245 5.016 0.230 RESID 181 (K): H 7.878 7.878 8.166 -0.288 RESID 182 (T): HA 4.232 4.232 4.658 -0.426 RESID 182 (T): H 9.008 9.008 8.722 0.286 RESID 183 (S): HA 4.065 4.065 4.249 -0.184 RESID 183 (S): H 8.473 8.473 8.938 -0.465 RESID 184 (S): HA 4.405 4.405 4.455 -0.050 RESID 184 (S): H 7.975 7.975 7.761 0.214 RESID 185 (G): H 7.972 7.972 7.958 0.014 RESID 186 (Q): HA 4.221 4.221 4.529 -0.308 RESID 186 (Q): H 7.379 7.379 7.749 -0.370 RESID 187 (R): HA 4.239 4.239 4.353 -0.114 RESID 187 (R): H 8.775 8.775 8.785 -0.010 RESID 188 (Y): HA 4.467 4.467 5.416 -0.949 RESID 188 (Y): H 8.452 8.452 7.323 1.129 RESID 189 (F): HA 5.102 5.102 5.853 -0.751 RESID 189 (F): H 8.695 8.695 9.282 -0.587 RESID 190 (L): HA 4.531 4.531 4.845 -0.314 RESID 190 (L): H 9.185 9.185 8.564 0.621 RESID 191 (N): HA 3.691 3.691 4.590 -0.899 RESID 191 (N): H 8.135 8.135 8.807 -0.672 RESID 192 (H): HA 4.076 4.076 4.354 -0.278 RESID 192 (H): H 8.502 8.502 8.471 0.031 RESID 193 (I): HA 3.611 3.611 3.950 -0.339 RESID 193 (I): H 8.024 8.024 7.549 0.475 RESID 194 (D): HA 4.352 4.352 4.574 -0.222 RESID 194 (D): H 6.873 6.873 7.703 -0.830 RESID 195 (Q): HA 3.620 3.620 3.912 -0.292 RESID 195 (Q): H 7.575 7.575 8.330 -0.755 RESID 196 (T): HA 4.413 4.413 4.635 -0.222 RESID 196 (T): H 7.632 7.632 7.416 0.216 RESID 197 (T): HA 5.298 5.298 4.413 0.885 RESID 197 (T): H 8.056 8.056 8.547 -0.491 RESID 198 (T): HA 4.633 4.633 4.666 -0.033 RESID 198 (T): H 9.007 9.007 8.894 0.113 RESID 199 (W): HA 4.886 4.886 4.723 0.163 RESID 199 (W): H 8.518 8.518 8.931 -0.413 RESID 200 (Q): HA 4.017 4.017 4.678 -0.661 RESID 200 (Q): H 8.453 8.453 7.840 0.613 RESID 201 (D): HA 2.364 2.364 4.557 -2.193 RESID 201 (D): H 8.083 8.083 8.673 -0.590 RESID 202 (P): HA 3.786 3.786 4.136 -0.350 RESID 203 (R): HA 3.718 3.718 4.108 -0.390 RESID 203 (R): H 8.145 8.145 8.245 -0.100 RESID 204 (G): HA 3.735 3.735 4.316 -0.581 RESID 204 (G): H 8.132 8.132 7.522 0.610 N HA C CA CB H RESID 172 (P): ----- -0.282 ----- ----- ----- ----- RESID 173 (L): ----- -0.604 ----- ----- ----- 1.137 RESID 174 (P): ----- -0.024 ----- ----- ----- ----- RESID 175 (A): ----- -0.499 ----- ----- ----- 0.042 RESID 176 (G): ----- ----- ----- ----- ----- -0.103 RESID 177 (W): ----- -0.328 ----- ----- ----- -0.046 RESID 178 (E): ----- -0.269 ----- ----- ----- 0.021 RESID 179 (M): ----- -0.819 ----- ----- ----- -0.063 RESID 180 (A): ----- -0.445 ----- ----- ----- 0.054 RESID 181 (K): ----- 0.230 ----- ----- ----- -0.288 RESID 182 (T): ----- -0.426 ----- ----- ----- 0.286 RESID 183 (S): ----- -0.184 ----- ----- ----- -0.465 RESID 184 (S): ----- -0.050 ----- ----- ----- 0.214 RESID 185 (G): ----- ----- ----- ----- ----- 0.014 RESID 186 (Q): ----- -0.308 ----- ----- ----- -0.370 RESID 187 (R): ----- -0.114 ----- ----- ----- -0.010 RESID 188 (Y): ----- -0.949 ----- ----- ----- 1.129 RESID 189 (F): ----- -0.751 ----- ----- ----- -0.587 RESID 190 (L): ----- -0.314 ----- ----- ----- 0.621 RESID 191 (N): ----- -0.899 ----- ----- ----- -0.672 RESID 192 (H): ----- -0.278 ----- ----- ----- 0.031 RESID 193 (I): ----- -0.339 ----- ----- ----- 0.475 RESID 194 (D): ----- -0.222 ----- ----- ----- -0.830 RESID 195 (Q): ----- -0.292 ----- ----- ----- -0.755 RESID 196 (T): ----- -0.222 ----- ----- ----- 0.216 RESID 197 (T): ----- 0.885 ----- ----- ----- -0.491 RESID 198 (T): ----- -0.033 ----- ----- ----- 0.113 RESID 199 (W): ----- 0.163 ----- ----- ----- -0.413 RESID 200 (Q): ----- -0.661 ----- ----- ----- 0.613 RESID 201 (D): ----- -2.193 ----- ----- ----- -0.590 RESID 202 (P): ----- -0.350 ----- ----- ----- ----- RESID 203 (R): ----- -0.390 ----- ----- ----- -0.100 RESID 204 (G): ----- -0.581 ----- ----- ----- 0.610 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 36 Average Difference: 0.333 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 32 Average Difference: 0.048 +/- 0.515 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.168 -0.147 RESID 171 (V): H 7.178 7.178 8.040 -0.862 RESID 172 (P): HA 4.134 4.134 4.288 -0.154 RESID 173 (L): HA 4.008 4.008 4.624 -0.616 RESID 173 (L): H 8.380 8.380 7.396 0.984 RESID 174 (P): HA 4.270 4.270 4.344 -0.074 RESID 175 (A): HA 3.986 3.986 4.468 -0.482 RESID 175 (A): H 8.264 8.264 8.489 -0.225 RESID 176 (G): H 8.592 8.592 8.682 -0.090 RESID 177 (W): HA 5.507 5.507 5.670 -0.163 RESID 177 (W): H 7.519 7.519 7.537 -0.018 RESID 178 (E): HA 4.527 4.527 4.688 -0.161 RESID 178 (E): H 9.269 9.269 9.256 0.013 RESID 179 (M): HA 4.228 4.228 4.910 -0.682 RESID 179 (M): H 8.833 8.833 8.803 0.030 RESID 180 (A): HA 4.150 4.150 4.591 -0.441 RESID 180 (A): H 8.195 8.195 7.952 0.243 RESID 181 (K): HA 5.245 5.245 4.899 0.346 RESID 181 (K): H 7.878 7.878 8.158 -0.280 RESID 182 (T): HA 4.232 4.232 4.562 -0.330 RESID 182 (T): H 9.008 9.008 8.757 0.251 RESID 183 (S): HA 4.065 4.065 4.327 -0.262 RESID 183 (S): H 8.473 8.473 8.776 -0.303 RESID 184 (S): HA 4.405 4.405 4.402 0.003 RESID 184 (S): H 7.975 7.975 8.230 -0.255 RESID 185 (G): H 7.972 7.972 8.055 -0.083 RESID 186 (Q): HA 4.221 4.221 4.556 -0.335 RESID 186 (Q): H 7.379 7.379 7.985 -0.606 RESID 187 (R): HA 4.239 4.239 4.345 -0.106 RESID 187 (R): H 8.775 8.775 8.647 0.128 RESID 188 (Y): HA 4.467 4.467 5.342 -0.875 RESID 188 (Y): H 8.452 8.452 7.400 1.052 RESID 189 (F): HA 5.102 5.102 5.827 -0.725 RESID 189 (F): H 8.695 8.695 9.316 -0.621 RESID 190 (L): HA 4.531 4.531 4.958 -0.427 RESID 190 (L): H 9.185 9.185 8.508 0.677 RESID 191 (N): HA 3.691 3.691 4.326 -0.635 RESID 191 (N): H 8.135 8.135 8.901 -0.766 RESID 192 (H): HA 4.076 4.076 4.361 -0.285 RESID 192 (H): H 8.502 8.502 8.265 0.237 RESID 193 (I): HA 3.611 3.611 3.949 -0.338 RESID 193 (I): H 8.024 8.024 7.646 0.378 RESID 194 (D): HA 4.352 4.352 4.474 -0.122 RESID 194 (D): H 6.873 6.873 7.690 -0.817 RESID 195 (Q): HA 3.620 3.620 3.816 -0.196 RESID 195 (Q): H 7.575 7.575 7.926 -0.351 RESID 196 (T): HA 4.413 4.413 4.598 -0.185 RESID 196 (T): H 7.632 7.632 7.577 0.055 RESID 197 (T): HA 5.298 5.298 4.442 0.856 RESID 197 (T): H 8.056 8.056 8.517 -0.461 RESID 198 (T): HA 4.633 4.633 4.736 -0.103 RESID 198 (T): H 9.007 9.007 8.990 0.017 RESID 199 (W): HA 4.886 4.886 4.611 0.275 RESID 199 (W): H 8.518 8.518 8.729 -0.211 RESID 200 (Q): HA 4.017 4.017 4.544 -0.527 RESID 200 (Q): H 8.453 8.453 7.818 0.635 RESID 201 (D): HA 2.364 2.364 4.340 -1.976 RESID 201 (D): H 8.083 8.083 8.779 -0.696 RESID 202 (P): HA 3.786 3.786 4.212 -0.426 RESID 203 (R): HA 3.718 3.718 3.953 -0.235 RESID 203 (R): H 8.145 8.145 7.293 0.852 RESID 204 (G): HA 3.735 3.735 4.096 -0.361 RESID 204 (G): H 8.132 8.132 7.899 0.233 N HA C CA CB H RESID 172 (P): ----- -0.154 ----- ----- ----- ----- RESID 173 (L): ----- -0.616 ----- ----- ----- 0.984 RESID 174 (P): ----- -0.074 ----- ----- ----- ----- RESID 175 (A): ----- -0.482 ----- ----- ----- -0.225 RESID 176 (G): ----- ----- ----- ----- ----- -0.090 RESID 177 (W): ----- -0.163 ----- ----- ----- -0.018 RESID 178 (E): ----- -0.161 ----- ----- ----- 0.013 RESID 179 (M): ----- -0.682 ----- ----- ----- 0.030 RESID 180 (A): ----- -0.441 ----- ----- ----- 0.243 RESID 181 (K): ----- 0.346 ----- ----- ----- -0.280 RESID 182 (T): ----- -0.330 ----- ----- ----- 0.251 RESID 183 (S): ----- -0.262 ----- ----- ----- -0.303 RESID 184 (S): ----- 0.003 ----- ----- ----- -0.255 RESID 185 (G): ----- ----- ----- ----- ----- -0.083 RESID 186 (Q): ----- -0.335 ----- ----- ----- -0.606 RESID 187 (R): ----- -0.106 ----- ----- ----- 0.128 RESID 188 (Y): ----- -0.875 ----- ----- ----- 1.052 RESID 189 (F): ----- -0.725 ----- ----- ----- -0.621 RESID 190 (L): ----- -0.427 ----- ----- ----- 0.677 RESID 191 (N): ----- -0.635 ----- ----- ----- -0.766 RESID 192 (H): ----- -0.285 ----- ----- ----- 0.237 RESID 193 (I): ----- -0.338 ----- ----- ----- 0.378 RESID 194 (D): ----- -0.122 ----- ----- ----- -0.817 RESID 195 (Q): ----- -0.196 ----- ----- ----- -0.351 RESID 196 (T): ----- -0.185 ----- ----- ----- 0.055 RESID 197 (T): ----- 0.856 ----- ----- ----- -0.461 RESID 198 (T): ----- -0.103 ----- ----- ----- 0.017 RESID 199 (W): ----- 0.275 ----- ----- ----- -0.211 RESID 200 (Q): ----- -0.527 ----- ----- ----- 0.635 RESID 201 (D): ----- -1.976 ----- ----- ----- -0.696 RESID 202 (P): ----- -0.426 ----- ----- ----- ----- RESID 203 (R): ----- -0.235 ----- ----- ----- 0.852 RESID 204 (G): ----- -0.361 ----- ----- ----- 0.233 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 36 Average Difference: 0.271 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 32 Average Difference: 0.055 +/- 0.530 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.339 -0.318 RESID 171 (V): H 7.178 7.178 8.029 -0.851 RESID 172 (P): HA 4.134 4.134 4.353 -0.219 RESID 173 (L): HA 4.008 4.008 4.527 -0.519 RESID 173 (L): H 8.380 8.380 7.424 0.956 RESID 174 (P): HA 4.270 4.270 4.367 -0.097 RESID 175 (A): HA 3.986 3.986 4.486 -0.500 RESID 175 (A): H 8.264 8.264 8.472 -0.208 RESID 176 (G): H 8.592 8.592 8.680 -0.088 RESID 177 (W): HA 5.507 5.507 5.770 -0.263 RESID 177 (W): H 7.519 7.519 7.557 -0.038 RESID 178 (E): HA 4.527 4.527 4.795 -0.268 RESID 178 (E): H 9.269 9.269 9.247 0.022 RESID 179 (M): HA 4.228 4.228 5.165 -0.937 RESID 179 (M): H 8.833 8.833 8.860 -0.027 RESID 180 (A): HA 4.150 4.150 4.673 -0.523 RESID 180 (A): H 8.195 8.195 8.131 0.064 RESID 181 (K): HA 5.245 5.245 4.775 0.470 RESID 181 (K): H 7.878 7.878 8.266 -0.388 RESID 182 (T): HA 4.232 4.232 4.593 -0.361 RESID 182 (T): H 9.008 9.008 8.748 0.260 RESID 183 (S): HA 4.065 4.065 4.248 -0.183 RESID 183 (S): H 8.473 8.473 8.670 -0.197 RESID 184 (S): HA 4.405 4.405 4.399 0.006 RESID 184 (S): H 7.975 7.975 7.738 0.237 RESID 185 (G): H 7.972 7.972 7.820 0.152 RESID 186 (Q): HA 4.221 4.221 4.594 -0.373 RESID 186 (Q): H 7.379 7.379 7.879 -0.500 RESID 187 (R): HA 4.239 4.239 4.345 -0.106 RESID 187 (R): H 8.775 8.775 8.718 0.057 RESID 188 (Y): HA 4.467 4.467 5.239 -0.772 RESID 188 (Y): H 8.452 8.452 7.414 1.038 RESID 189 (F): HA 5.102 5.102 5.842 -0.740 RESID 189 (F): H 8.695 8.695 9.090 -0.395 RESID 190 (L): HA 4.531 4.531 4.883 -0.352 RESID 190 (L): H 9.185 9.185 8.676 0.509 RESID 191 (N): HA 3.691 3.691 4.551 -0.860 RESID 191 (N): H 8.135 8.135 8.863 -0.728 RESID 192 (H): HA 4.076 4.076 4.342 -0.266 RESID 192 (H): H 8.502 8.502 8.329 0.173 RESID 193 (I): HA 3.611 3.611 3.957 -0.346 RESID 193 (I): H 8.024 8.024 7.704 0.320 RESID 194 (D): HA 4.352 4.352 4.490 -0.138 RESID 194 (D): H 6.873 6.873 7.605 -0.732 RESID 195 (Q): HA 3.620 3.620 3.813 -0.193 RESID 195 (Q): H 7.575 7.575 8.154 -0.579 RESID 196 (T): HA 4.413 4.413 4.600 -0.187 RESID 196 (T): H 7.632 7.632 7.442 0.190 RESID 197 (T): HA 5.298 5.298 4.456 0.842 RESID 197 (T): H 8.056 8.056 8.506 -0.450 RESID 198 (T): HA 4.633 4.633 4.732 -0.099 RESID 198 (T): H 9.007 9.007 9.024 -0.017 RESID 199 (W): HA 4.886 4.886 4.590 0.296 RESID 199 (W): H 8.518 8.518 8.727 -0.209 RESID 200 (Q): HA 4.017 4.017 4.538 -0.521 RESID 200 (Q): H 8.453 8.453 7.711 0.742 RESID 201 (D): HA 2.364 2.364 4.699 -2.335 RESID 201 (D): H 8.083 8.083 8.637 -0.554 RESID 202 (P): HA 3.786 3.786 4.240 -0.454 RESID 203 (R): HA 3.718 3.718 4.257 -0.539 RESID 203 (R): H 8.145 8.145 8.292 -0.147 RESID 204 (G): HA 3.735 3.735 4.268 -0.533 RESID 204 (G): H 8.132 8.132 7.847 0.285 N HA C CA CB H RESID 172 (P): ----- -0.219 ----- ----- ----- ----- RESID 173 (L): ----- -0.519 ----- ----- ----- 0.956 RESID 174 (P): ----- -0.097 ----- ----- ----- ----- RESID 175 (A): ----- -0.500 ----- ----- ----- -0.208 RESID 176 (G): ----- ----- ----- ----- ----- -0.088 RESID 177 (W): ----- -0.263 ----- ----- ----- -0.038 RESID 178 (E): ----- -0.268 ----- ----- ----- 0.022 RESID 179 (M): ----- -0.937 ----- ----- ----- -0.027 RESID 180 (A): ----- -0.523 ----- ----- ----- 0.064 RESID 181 (K): ----- 0.470 ----- ----- ----- -0.388 RESID 182 (T): ----- -0.361 ----- ----- ----- 0.260 RESID 183 (S): ----- -0.183 ----- ----- ----- -0.197 RESID 184 (S): ----- 0.006 ----- ----- ----- 0.237 RESID 185 (G): ----- ----- ----- ----- ----- 0.152 RESID 186 (Q): ----- -0.373 ----- ----- ----- -0.500 RESID 187 (R): ----- -0.106 ----- ----- ----- 0.057 RESID 188 (Y): ----- -0.772 ----- ----- ----- 1.038 RESID 189 (F): ----- -0.740 ----- ----- ----- -0.395 RESID 190 (L): ----- -0.352 ----- ----- ----- 0.509 RESID 191 (N): ----- -0.860 ----- ----- ----- -0.728 RESID 192 (H): ----- -0.266 ----- ----- ----- 0.173 RESID 193 (I): ----- -0.346 ----- ----- ----- 0.320 RESID 194 (D): ----- -0.138 ----- ----- ----- -0.732 RESID 195 (Q): ----- -0.193 ----- ----- ----- -0.579 RESID 196 (T): ----- -0.187 ----- ----- ----- 0.190 RESID 197 (T): ----- 0.842 ----- ----- ----- -0.450 RESID 198 (T): ----- -0.099 ----- ----- ----- -0.017 RESID 199 (W): ----- 0.296 ----- ----- ----- -0.209 RESID 200 (Q): ----- -0.521 ----- ----- ----- 0.742 RESID 201 (D): ----- -2.335 ----- ----- ----- -0.554 RESID 202 (P): ----- -0.454 ----- ----- ----- ----- RESID 203 (R): ----- -0.539 ----- ----- ----- -0.147 RESID 204 (G): ----- -0.533 ----- ----- ----- 0.285 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.585 ppm Count: 36 Average Difference: 0.322 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 32 Average Difference: 0.061 +/- 0.481 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.051 -0.030 RESID 171 (V): H 7.178 7.178 8.107 -0.929 RESID 172 (P): HA 4.134 4.134 4.250 -0.117 RESID 173 (L): HA 4.008 4.008 4.613 -0.605 RESID 173 (L): H 8.380 8.380 7.395 0.985 RESID 174 (P): HA 4.270 4.270 4.301 -0.031 RESID 175 (A): HA 3.986 3.986 4.500 -0.514 RESID 175 (A): H 8.264 8.264 8.504 -0.240 RESID 176 (G): H 8.592 8.592 8.701 -0.109 RESID 177 (W): HA 5.507 5.507 5.781 -0.274 RESID 177 (W): H 7.519 7.519 7.562 -0.043 RESID 178 (E): HA 4.527 4.527 4.766 -0.239 RESID 178 (E): H 9.269 9.269 9.162 0.107 RESID 179 (M): HA 4.228 4.228 4.950 -0.722 RESID 179 (M): H 8.833 8.833 8.831 0.002 RESID 180 (A): HA 4.150 4.150 4.585 -0.435 RESID 180 (A): H 8.195 8.195 7.944 0.251 RESID 181 (K): HA 5.245 5.245 4.569 0.676 RESID 181 (K): H 7.878 7.878 8.232 -0.354 RESID 182 (T): HA 4.232 4.232 4.677 -0.445 RESID 182 (T): H 9.008 9.008 8.825 0.183 RESID 183 (S): HA 4.065 4.065 4.268 -0.203 RESID 183 (S): H 8.473 8.473 8.749 -0.276 RESID 184 (S): HA 4.405 4.405 4.340 0.065 RESID 184 (S): H 7.975 7.975 7.894 0.081 RESID 185 (G): H 7.972 7.972 8.078 -0.106 RESID 186 (Q): HA 4.221 4.221 4.477 -0.256 RESID 186 (Q): H 7.379 7.379 7.749 -0.370 RESID 187 (R): HA 4.239 4.239 4.324 -0.085 RESID 187 (R): H 8.775 8.775 8.751 0.024 RESID 188 (Y): HA 4.467 4.467 5.358 -0.891 RESID 188 (Y): H 8.452 8.452 7.348 1.104 RESID 189 (F): HA 5.102 5.102 5.699 -0.597 RESID 189 (F): H 8.695 8.695 9.262 -0.567 RESID 190 (L): HA 4.531 4.531 4.724 -0.193 RESID 190 (L): H 9.185 9.185 8.683 0.502 RESID 191 (N): HA 3.691 3.691 4.591 -0.900 RESID 191 (N): H 8.135 8.135 9.031 -0.896 RESID 192 (H): HA 4.076 4.076 4.389 -0.313 RESID 192 (H): H 8.502 8.502 8.292 0.210 RESID 193 (I): HA 3.611 3.611 3.981 -0.370 RESID 193 (I): H 8.024 8.024 7.605 0.419 RESID 194 (D): HA 4.352 4.352 4.480 -0.128 RESID 194 (D): H 6.873 6.873 7.834 -0.961 RESID 195 (Q): HA 3.620 3.620 3.904 -0.284 RESID 195 (Q): H 7.575 7.575 8.030 -0.455 RESID 196 (T): HA 4.413 4.413 4.543 -0.130 RESID 196 (T): H 7.632 7.632 7.455 0.177 RESID 197 (T): HA 5.298 5.298 4.506 0.792 RESID 197 (T): H 8.056 8.056 8.405 -0.349 RESID 198 (T): HA 4.633 4.633 4.781 -0.148 RESID 198 (T): H 9.007 9.007 8.973 0.034 RESID 199 (W): HA 4.886 4.886 4.580 0.306 RESID 199 (W): H 8.518 8.518 8.729 -0.211 RESID 200 (Q): HA 4.017 4.017 4.527 -0.510 RESID 200 (Q): H 8.453 8.453 7.681 0.772 RESID 201 (D): HA 2.364 2.364 4.648 -2.284 RESID 201 (D): H 8.083 8.083 8.640 -0.557 RESID 202 (P): HA 3.786 3.786 4.154 -0.368 RESID 203 (R): HA 3.718 3.718 4.206 -0.488 RESID 203 (R): H 8.145 8.145 8.314 -0.169 RESID 204 (G): HA 3.735 3.735 4.302 -0.567 RESID 204 (G): H 8.132 8.132 7.817 0.315 N HA C CA CB H RESID 172 (P): ----- -0.117 ----- ----- ----- ----- RESID 173 (L): ----- -0.605 ----- ----- ----- 0.985 RESID 174 (P): ----- -0.031 ----- ----- ----- ----- RESID 175 (A): ----- -0.514 ----- ----- ----- -0.240 RESID 176 (G): ----- ----- ----- ----- ----- -0.109 RESID 177 (W): ----- -0.274 ----- ----- ----- -0.043 RESID 178 (E): ----- -0.239 ----- ----- ----- 0.107 RESID 179 (M): ----- -0.722 ----- ----- ----- 0.002 RESID 180 (A): ----- -0.435 ----- ----- ----- 0.251 RESID 181 (K): ----- 0.676 ----- ----- ----- -0.354 RESID 182 (T): ----- -0.445 ----- ----- ----- 0.183 RESID 183 (S): ----- -0.203 ----- ----- ----- -0.276 RESID 184 (S): ----- 0.065 ----- ----- ----- 0.081 RESID 185 (G): ----- ----- ----- ----- ----- -0.106 RESID 186 (Q): ----- -0.256 ----- ----- ----- -0.370 RESID 187 (R): ----- -0.085 ----- ----- ----- 0.024 RESID 188 (Y): ----- -0.891 ----- ----- ----- 1.104 RESID 189 (F): ----- -0.597 ----- ----- ----- -0.567 RESID 190 (L): ----- -0.193 ----- ----- ----- 0.502 RESID 191 (N): ----- -0.900 ----- ----- ----- -0.896 RESID 192 (H): ----- -0.313 ----- ----- ----- 0.210 RESID 193 (I): ----- -0.370 ----- ----- ----- 0.419 RESID 194 (D): ----- -0.128 ----- ----- ----- -0.961 RESID 195 (Q): ----- -0.284 ----- ----- ----- -0.455 RESID 196 (T): ----- -0.130 ----- ----- ----- 0.177 RESID 197 (T): ----- 0.792 ----- ----- ----- -0.349 RESID 198 (T): ----- -0.148 ----- ----- ----- 0.034 RESID 199 (W): ----- 0.306 ----- ----- ----- -0.211 RESID 200 (Q): ----- -0.510 ----- ----- ----- 0.772 RESID 201 (D): ----- -2.284 ----- ----- ----- -0.557 RESID 202 (P): ----- -0.368 ----- ----- ----- ----- RESID 203 (R): ----- -0.488 ----- ----- ----- -0.169 RESID 204 (G): ----- -0.567 ----- ----- ----- 0.315 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 36 Average Difference: 0.292 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 32 Average Difference: 0.070 +/- 0.510 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.085 -0.064 RESID 171 (V): H 7.178 7.178 8.180 -1.002 RESID 172 (P): HA 4.134 4.134 4.330 -0.196 RESID 173 (L): HA 4.008 4.008 4.502 -0.494 RESID 173 (L): H 8.380 8.380 7.275 1.105 RESID 174 (P): HA 4.270 4.270 4.292 -0.022 RESID 175 (A): HA 3.986 3.986 4.485 -0.499 RESID 175 (A): H 8.264 8.264 8.189 0.075 RESID 176 (G): H 8.592 8.592 8.683 -0.091 RESID 177 (W): HA 5.507 5.507 5.738 -0.231 RESID 177 (W): H 7.519 7.519 7.559 -0.040 RESID 178 (E): HA 4.527 4.527 4.788 -0.261 RESID 178 (E): H 9.269 9.269 9.209 0.060 RESID 179 (M): HA 4.228 4.228 5.093 -0.865 RESID 179 (M): H 8.833 8.833 8.859 -0.026 RESID 180 (A): HA 4.150 4.150 4.623 -0.473 RESID 180 (A): H 8.195 8.195 8.145 0.050 RESID 181 (K): HA 5.245 5.245 4.497 0.748 RESID 181 (K): H 7.878 7.878 8.313 -0.435 RESID 182 (T): HA 4.232 4.232 4.591 -0.359 RESID 182 (T): H 9.008 9.008 8.507 0.501 RESID 183 (S): HA 4.065 4.065 4.285 -0.220 RESID 183 (S): H 8.473 8.473 8.775 -0.302 RESID 184 (S): HA 4.405 4.405 4.389 0.016 RESID 184 (S): H 7.975 7.975 7.814 0.161 RESID 185 (G): H 7.972 7.972 7.899 0.073 RESID 186 (Q): HA 4.221 4.221 4.548 -0.327 RESID 186 (Q): H 7.379 7.379 7.975 -0.596 RESID 187 (R): HA 4.239 4.239 4.339 -0.100 RESID 187 (R): H 8.775 8.775 8.692 0.083 RESID 188 (Y): HA 4.467 4.467 5.215 -0.748 RESID 188 (Y): H 8.452 8.452 7.226 1.226 RESID 189 (F): HA 5.102 5.102 5.892 -0.790 RESID 189 (F): H 8.695 8.695 9.199 -0.504 RESID 190 (L): HA 4.531 4.531 4.769 -0.238 RESID 190 (L): H 9.185 9.185 8.529 0.656 RESID 191 (N): HA 3.691 3.691 4.340 -0.649 RESID 191 (N): H 8.135 8.135 8.815 -0.680 RESID 192 (H): HA 4.076 4.076 4.327 -0.251 RESID 192 (H): H 8.502 8.502 8.272 0.230 RESID 193 (I): HA 3.611 3.611 3.881 -0.270 RESID 193 (I): H 8.024 8.024 7.628 0.396 RESID 194 (D): HA 4.352 4.352 4.457 -0.105 RESID 194 (D): H 6.873 6.873 7.860 -0.987 RESID 195 (Q): HA 3.620 3.620 3.839 -0.219 RESID 195 (Q): H 7.575 7.575 7.971 -0.396 RESID 196 (T): HA 4.413 4.413 4.632 -0.219 RESID 196 (T): H 7.632 7.632 7.452 0.180 RESID 197 (T): HA 5.298 5.298 4.422 0.876 RESID 197 (T): H 8.056 8.056 8.480 -0.424 RESID 198 (T): HA 4.633 4.633 4.718 -0.085 RESID 198 (T): H 9.007 9.007 8.770 0.237 RESID 199 (W): HA 4.886 4.886 4.642 0.244 RESID 199 (W): H 8.518 8.518 8.760 -0.242 RESID 200 (Q): HA 4.017 4.017 4.525 -0.508 RESID 200 (Q): H 8.453 8.453 7.842 0.611 RESID 201 (D): HA 2.364 2.364 4.768 -2.404 RESID 201 (D): H 8.083 8.083 8.567 -0.484 RESID 202 (P): HA 3.786 3.786 4.203 -0.417 RESID 203 (R): HA 3.718 3.718 3.986 -0.268 RESID 203 (R): H 8.145 8.145 8.358 -0.213 RESID 204 (G): HA 3.735 3.735 4.142 -0.407 RESID 204 (G): H 8.132 8.132 7.537 0.595 N HA C CA CB H RESID 172 (P): ----- -0.196 ----- ----- ----- ----- RESID 173 (L): ----- -0.494 ----- ----- ----- 1.105 RESID 174 (P): ----- -0.022 ----- ----- ----- ----- RESID 175 (A): ----- -0.499 ----- ----- ----- 0.075 RESID 176 (G): ----- ----- ----- ----- ----- -0.091 RESID 177 (W): ----- -0.231 ----- ----- ----- -0.040 RESID 178 (E): ----- -0.261 ----- ----- ----- 0.060 RESID 179 (M): ----- -0.865 ----- ----- ----- -0.026 RESID 180 (A): ----- -0.473 ----- ----- ----- 0.050 RESID 181 (K): ----- 0.748 ----- ----- ----- -0.435 RESID 182 (T): ----- -0.359 ----- ----- ----- 0.501 RESID 183 (S): ----- -0.220 ----- ----- ----- -0.302 RESID 184 (S): ----- 0.016 ----- ----- ----- 0.161 RESID 185 (G): ----- ----- ----- ----- ----- 0.073 RESID 186 (Q): ----- -0.327 ----- ----- ----- -0.596 RESID 187 (R): ----- -0.100 ----- ----- ----- 0.083 RESID 188 (Y): ----- -0.748 ----- ----- ----- 1.226 RESID 189 (F): ----- -0.790 ----- ----- ----- -0.504 RESID 190 (L): ----- -0.238 ----- ----- ----- 0.656 RESID 191 (N): ----- -0.649 ----- ----- ----- -0.680 RESID 192 (H): ----- -0.251 ----- ----- ----- 0.230 RESID 193 (I): ----- -0.270 ----- ----- ----- 0.396 RESID 194 (D): ----- -0.105 ----- ----- ----- -0.987 RESID 195 (Q): ----- -0.219 ----- ----- ----- -0.396 RESID 196 (T): ----- -0.219 ----- ----- ----- 0.180 RESID 197 (T): ----- 0.876 ----- ----- ----- -0.424 RESID 198 (T): ----- -0.085 ----- ----- ----- 0.237 RESID 199 (W): ----- 0.244 ----- ----- ----- -0.242 RESID 200 (Q): ----- -0.508 ----- ----- ----- 0.611 RESID 201 (D): ----- -2.404 ----- ----- ----- -0.484 RESID 202 (P): ----- -0.417 ----- ----- ----- ----- RESID 203 (R): ----- -0.268 ----- ----- ----- -0.213 RESID 204 (G): ----- -0.407 ----- ----- ----- 0.595 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.578 ppm Count: 36 Average Difference: 0.272 +/- 0.517 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 32 Average Difference: 0.023 +/- 0.532 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.030 -0.009 RESID 171 (V): H 7.178 7.178 8.279 -1.101 RESID 172 (P): HA 4.134 4.134 4.277 -0.143 RESID 173 (L): HA 4.008 4.008 4.553 -0.545 RESID 173 (L): H 8.380 8.380 7.562 0.818 RESID 174 (P): HA 4.270 4.270 4.476 -0.206 RESID 175 (A): HA 3.986 3.986 4.538 -0.552 RESID 175 (A): H 8.264 8.264 8.560 -0.296 RESID 176 (G): H 8.592 8.592 8.694 -0.102 RESID 177 (W): HA 5.507 5.507 5.783 -0.276 RESID 177 (W): H 7.519 7.519 7.583 -0.064 RESID 178 (E): HA 4.527 4.527 4.780 -0.253 RESID 178 (E): H 9.269 9.269 9.083 0.186 RESID 179 (M): HA 4.228 4.228 5.114 -0.886 RESID 179 (M): H 8.833 8.833 8.955 -0.122 RESID 180 (A): HA 4.150 4.150 4.680 -0.530 RESID 180 (A): H 8.195 8.195 8.419 -0.224 RESID 181 (K): HA 5.245 5.245 4.809 0.436 RESID 181 (K): H 7.878 7.878 8.232 -0.354 RESID 182 (T): HA 4.232 4.232 4.630 -0.398 RESID 182 (T): H 9.008 9.008 8.739 0.269 RESID 183 (S): HA 4.065 4.065 4.297 -0.232 RESID 183 (S): H 8.473 8.473 8.656 -0.183 RESID 184 (S): HA 4.405 4.405 4.405 0.000 RESID 184 (S): H 7.975 7.975 7.704 0.271 RESID 185 (G): H 7.972 7.972 7.991 -0.019 RESID 186 (Q): HA 4.221 4.221 4.535 -0.314 RESID 186 (Q): H 7.379 7.379 7.852 -0.473 RESID 187 (R): HA 4.239 4.239 4.394 -0.155 RESID 187 (R): H 8.775 8.775 8.621 0.154 RESID 188 (Y): HA 4.467 4.467 5.272 -0.805 RESID 188 (Y): H 8.452 8.452 7.346 1.106 RESID 189 (F): HA 5.102 5.102 5.726 -0.624 RESID 189 (F): H 8.695 8.695 9.285 -0.590 RESID 190 (L): HA 4.531 4.531 4.791 -0.260 RESID 190 (L): H 9.185 9.185 8.944 0.241 RESID 191 (N): HA 3.691 3.691 4.272 -0.581 RESID 191 (N): H 8.135 8.135 8.821 -0.686 RESID 192 (H): HA 4.076 4.076 4.372 -0.296 RESID 192 (H): H 8.502 8.502 8.698 -0.196 RESID 193 (I): HA 3.611 3.611 3.954 -0.343 RESID 193 (I): H 8.024 8.024 7.613 0.411 RESID 194 (D): HA 4.352 4.352 4.477 -0.125 RESID 194 (D): H 6.873 6.873 7.597 -0.724 RESID 195 (Q): HA 3.620 3.620 3.826 -0.206 RESID 195 (Q): H 7.575 7.575 8.157 -0.582 RESID 196 (T): HA 4.413 4.413 4.622 -0.209 RESID 196 (T): H 7.632 7.632 7.401 0.231 RESID 197 (T): HA 5.298 5.298 4.443 0.855 RESID 197 (T): H 8.056 8.056 8.466 -0.410 RESID 198 (T): HA 4.633 4.633 4.700 -0.067 RESID 198 (T): H 9.007 9.007 8.887 0.120 RESID 199 (W): HA 4.886 4.886 4.613 0.273 RESID 199 (W): H 8.518 8.518 8.720 -0.202 RESID 200 (Q): HA 4.017 4.017 4.552 -0.535 RESID 200 (Q): H 8.453 8.453 7.831 0.622 RESID 201 (D): HA 2.364 2.364 4.681 -2.317 RESID 201 (D): H 8.083 8.083 8.691 -0.608 RESID 202 (P): HA 3.786 3.786 4.257 -0.471 RESID 203 (R): HA 3.718 3.718 4.186 -0.468 RESID 203 (R): H 8.145 8.145 7.619 0.526 RESID 204 (G): HA 3.735 3.735 4.261 -0.526 RESID 204 (G): H 8.132 8.132 7.975 0.157 N HA C CA CB H RESID 172 (P): ----- -0.143 ----- ----- ----- ----- RESID 173 (L): ----- -0.545 ----- ----- ----- 0.818 RESID 174 (P): ----- -0.206 ----- ----- ----- ----- RESID 175 (A): ----- -0.552 ----- ----- ----- -0.296 RESID 176 (G): ----- ----- ----- ----- ----- -0.102 RESID 177 (W): ----- -0.276 ----- ----- ----- -0.064 RESID 178 (E): ----- -0.253 ----- ----- ----- 0.186 RESID 179 (M): ----- -0.886 ----- ----- ----- -0.122 RESID 180 (A): ----- -0.530 ----- ----- ----- -0.224 RESID 181 (K): ----- 0.436 ----- ----- ----- -0.354 RESID 182 (T): ----- -0.398 ----- ----- ----- 0.269 RESID 183 (S): ----- -0.232 ----- ----- ----- -0.183 RESID 184 (S): ----- 0.000 ----- ----- ----- 0.271 RESID 185 (G): ----- ----- ----- ----- ----- -0.019 RESID 186 (Q): ----- -0.314 ----- ----- ----- -0.473 RESID 187 (R): ----- -0.155 ----- ----- ----- 0.154 RESID 188 (Y): ----- -0.805 ----- ----- ----- 1.106 RESID 189 (F): ----- -0.624 ----- ----- ----- -0.590 RESID 190 (L): ----- -0.260 ----- ----- ----- 0.241 RESID 191 (N): ----- -0.581 ----- ----- ----- -0.686 RESID 192 (H): ----- -0.296 ----- ----- ----- -0.196 RESID 193 (I): ----- -0.343 ----- ----- ----- 0.411 RESID 194 (D): ----- -0.125 ----- ----- ----- -0.724 RESID 195 (Q): ----- -0.206 ----- ----- ----- -0.582 RESID 196 (T): ----- -0.209 ----- ----- ----- 0.231 RESID 197 (T): ----- 0.855 ----- ----- ----- -0.410 RESID 198 (T): ----- -0.067 ----- ----- ----- 0.120 RESID 199 (W): ----- 0.273 ----- ----- ----- -0.202 RESID 200 (Q): ----- -0.535 ----- ----- ----- 0.622 RESID 201 (D): ----- -2.317 ----- ----- ----- -0.608 RESID 202 (P): ----- -0.471 ----- ----- ----- ----- RESID 203 (R): ----- -0.468 ----- ----- ----- 0.526 RESID 204 (G): ----- -0.526 ----- ----- ----- 0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 36 Average Difference: 0.303 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 32 Average Difference: 0.088 +/- 0.503 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.043 -0.022 RESID 171 (V): H 7.178 7.178 8.075 -0.897 RESID 172 (P): HA 4.134 4.134 4.298 -0.164 RESID 173 (L): HA 4.008 4.008 4.542 -0.534 RESID 173 (L): H 8.380 8.380 7.472 0.908 RESID 174 (P): HA 4.270 4.270 4.527 -0.257 RESID 175 (A): HA 3.986 3.986 4.538 -0.552 RESID 175 (A): H 8.264 8.264 8.561 -0.297 RESID 176 (G): H 8.592 8.592 8.688 -0.096 RESID 177 (W): HA 5.507 5.507 5.736 -0.229 RESID 177 (W): H 7.519 7.519 7.572 -0.053 RESID 178 (E): HA 4.527 4.527 4.797 -0.270 RESID 178 (E): H 9.269 9.269 9.163 0.106 RESID 179 (M): HA 4.228 4.228 5.151 -0.923 RESID 179 (M): H 8.833 8.833 8.932 -0.099 RESID 180 (A): HA 4.150 4.150 4.666 -0.516 RESID 180 (A): H 8.195 8.195 8.377 -0.182 RESID 181 (K): HA 5.245 5.245 5.053 0.192 RESID 181 (K): H 7.878 7.878 8.210 -0.332 RESID 182 (T): HA 4.232 4.232 4.663 -0.431 RESID 182 (T): H 9.008 9.008 8.792 0.216 RESID 183 (S): HA 4.065 4.065 4.317 -0.252 RESID 183 (S): H 8.473 8.473 8.856 -0.383 RESID 184 (S): HA 4.405 4.405 4.383 0.022 RESID 184 (S): H 7.975 7.975 8.138 -0.163 RESID 185 (G): H 7.972 7.972 7.854 0.118 RESID 186 (Q): HA 4.221 4.221 4.468 -0.247 RESID 186 (Q): H 7.379 7.379 7.714 -0.335 RESID 187 (R): HA 4.239 4.239 4.372 -0.133 RESID 187 (R): H 8.775 8.775 8.839 -0.064 RESID 188 (Y): HA 4.467 4.467 5.284 -0.817 RESID 188 (Y): H 8.452 8.452 7.523 0.929 RESID 189 (F): HA 5.102 5.102 5.856 -0.754 RESID 189 (F): H 8.695 8.695 9.162 -0.467 RESID 190 (L): HA 4.531 4.531 4.786 -0.255 RESID 190 (L): H 9.185 9.185 8.731 0.454 RESID 191 (N): HA 3.691 3.691 4.363 -0.672 RESID 191 (N): H 8.135 8.135 8.727 -0.592 RESID 192 (H): HA 4.076 4.076 4.318 -0.242 RESID 192 (H): H 8.502 8.502 8.224 0.278 RESID 193 (I): HA 3.611 3.611 3.898 -0.287 RESID 193 (I): H 8.024 8.024 7.609 0.415 RESID 194 (D): HA 4.352 4.352 4.543 -0.192 RESID 194 (D): H 6.873 6.873 7.776 -0.903 RESID 195 (Q): HA 3.620 3.620 3.901 -0.281 RESID 195 (Q): H 7.575 7.575 8.153 -0.578 RESID 196 (T): HA 4.413 4.413 4.597 -0.184 RESID 196 (T): H 7.632 7.632 7.439 0.193 RESID 197 (T): HA 5.298 5.298 4.383 0.915 RESID 197 (T): H 8.056 8.056 8.493 -0.437 RESID 198 (T): HA 4.633 4.633 4.752 -0.119 RESID 198 (T): H 9.007 9.007 8.809 0.198 RESID 199 (W): HA 4.886 4.886 4.679 0.207 RESID 199 (W): H 8.518 8.518 8.627 -0.110 RESID 200 (Q): HA 4.017 4.017 4.428 -0.411 RESID 200 (Q): H 8.453 8.453 7.809 0.644 RESID 201 (D): HA 2.364 2.364 4.531 -2.167 RESID 201 (D): H 8.083 8.083 8.716 -0.633 RESID 202 (P): HA 3.786 3.786 4.325 -0.539 RESID 203 (R): HA 3.718 3.718 4.085 -0.367 RESID 203 (R): H 8.145 8.145 7.505 0.640 RESID 204 (G): HA 3.735 3.735 4.304 -0.569 RESID 204 (G): H 8.132 8.132 7.860 0.272 N HA C CA CB H RESID 172 (P): ----- -0.164 ----- ----- ----- ----- RESID 173 (L): ----- -0.534 ----- ----- ----- 0.908 RESID 174 (P): ----- -0.257 ----- ----- ----- ----- RESID 175 (A): ----- -0.552 ----- ----- ----- -0.297 RESID 176 (G): ----- ----- ----- ----- ----- -0.096 RESID 177 (W): ----- -0.229 ----- ----- ----- -0.053 RESID 178 (E): ----- -0.270 ----- ----- ----- 0.106 RESID 179 (M): ----- -0.923 ----- ----- ----- -0.099 RESID 180 (A): ----- -0.516 ----- ----- ----- -0.182 RESID 181 (K): ----- 0.192 ----- ----- ----- -0.332 RESID 182 (T): ----- -0.431 ----- ----- ----- 0.216 RESID 183 (S): ----- -0.252 ----- ----- ----- -0.383 RESID 184 (S): ----- 0.022 ----- ----- ----- -0.163 RESID 185 (G): ----- ----- ----- ----- ----- 0.118 RESID 186 (Q): ----- -0.247 ----- ----- ----- -0.335 RESID 187 (R): ----- -0.133 ----- ----- ----- -0.064 RESID 188 (Y): ----- -0.817 ----- ----- ----- 0.929 RESID 189 (F): ----- -0.754 ----- ----- ----- -0.467 RESID 190 (L): ----- -0.255 ----- ----- ----- 0.454 RESID 191 (N): ----- -0.672 ----- ----- ----- -0.592 RESID 192 (H): ----- -0.242 ----- ----- ----- 0.278 RESID 193 (I): ----- -0.287 ----- ----- ----- 0.415 RESID 194 (D): ----- -0.192 ----- ----- ----- -0.903 RESID 195 (Q): ----- -0.281 ----- ----- ----- -0.578 RESID 196 (T): ----- -0.184 ----- ----- ----- 0.193 RESID 197 (T): ----- 0.915 ----- ----- ----- -0.437 RESID 198 (T): ----- -0.119 ----- ----- ----- 0.198 RESID 199 (W): ----- 0.207 ----- ----- ----- -0.110 RESID 200 (Q): ----- -0.411 ----- ----- ----- 0.644 RESID 201 (D): ----- -2.167 ----- ----- ----- -0.633 RESID 202 (P): ----- -0.539 ----- ----- ----- ----- RESID 203 (R): ----- -0.367 ----- ----- ----- 0.640 RESID 204 (G): ----- -0.569 ----- ----- ----- 0.272 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 36 Average Difference: 0.314 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 32 Average Difference: 0.066 +/- 0.491 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.045 -0.024 RESID 171 (V): H 7.178 7.178 8.207 -1.029 RESID 172 (P): HA 4.134 4.134 4.301 -0.167 RESID 173 (L): HA 4.008 4.008 4.599 -0.591 RESID 173 (L): H 8.380 8.380 7.619 0.761 RESID 174 (P): HA 4.270 4.270 4.471 -0.201 RESID 175 (A): HA 3.986 3.986 4.461 -0.475 RESID 175 (A): H 8.264 8.264 8.457 -0.193 RESID 176 (G): H 8.592 8.592 8.703 -0.111 RESID 177 (W): HA 5.507 5.507 5.792 -0.285 RESID 177 (W): H 7.519 7.519 7.574 -0.055 RESID 178 (E): HA 4.527 4.527 4.766 -0.239 RESID 178 (E): H 9.269 9.269 9.153 0.116 RESID 179 (M): HA 4.228 4.228 4.860 -0.632 RESID 179 (M): H 8.833 8.833 8.901 -0.068 RESID 180 (A): HA 4.150 4.150 4.537 -0.387 RESID 180 (A): H 8.195 8.195 8.184 0.011 RESID 181 (K): HA 5.245 5.245 4.955 0.290 RESID 181 (K): H 7.878 7.878 8.184 -0.306 RESID 182 (T): HA 4.232 4.232 4.579 -0.347 RESID 182 (T): H 9.008 9.008 8.799 0.209 RESID 183 (S): HA 4.065 4.065 4.300 -0.235 RESID 183 (S): H 8.473 8.473 8.874 -0.401 RESID 184 (S): HA 4.405 4.405 4.421 -0.016 RESID 184 (S): H 7.975 7.975 7.908 0.067 RESID 185 (G): H 7.972 7.972 7.841 0.131 RESID 186 (Q): HA 4.221 4.221 4.486 -0.265 RESID 186 (Q): H 7.379 7.379 7.848 -0.469 RESID 187 (R): HA 4.239 4.239 4.353 -0.114 RESID 187 (R): H 8.775 8.775 8.735 0.040 RESID 188 (Y): HA 4.467 4.467 5.307 -0.840 RESID 188 (Y): H 8.452 8.452 7.235 1.217 RESID 189 (F): HA 5.102 5.102 5.768 -0.666 RESID 189 (F): H 8.695 8.695 9.377 -0.682 RESID 190 (L): HA 4.531 4.531 4.847 -0.316 RESID 190 (L): H 9.185 9.185 8.646 0.539 RESID 191 (N): HA 3.691 3.691 4.457 -0.766 RESID 191 (N): H 8.135 8.135 8.800 -0.665 RESID 192 (H): HA 4.076 4.076 4.352 -0.276 RESID 192 (H): H 8.502 8.502 8.428 0.074 RESID 193 (I): HA 3.611 3.611 3.903 -0.292 RESID 193 (I): H 8.024 8.024 7.485 0.539 RESID 194 (D): HA 4.352 4.352 4.459 -0.107 RESID 194 (D): H 6.873 6.873 7.766 -0.893 RESID 195 (Q): HA 3.620 3.620 3.853 -0.233 RESID 195 (Q): H 7.575 7.575 7.942 -0.367 RESID 196 (T): HA 4.413 4.413 4.601 -0.188 RESID 196 (T): H 7.632 7.632 7.623 0.009 RESID 197 (T): HA 5.298 5.298 4.413 0.885 RESID 197 (T): H 8.056 8.056 8.345 -0.289 RESID 198 (T): HA 4.633 4.633 4.749 -0.116 RESID 198 (T): H 9.007 9.007 8.743 0.264 RESID 199 (W): HA 4.886 4.886 4.527 0.359 RESID 199 (W): H 8.518 8.518 8.664 -0.146 RESID 200 (Q): HA 4.017 4.017 4.480 -0.463 RESID 200 (Q): H 8.453 8.453 7.893 0.560 RESID 201 (D): HA 2.364 2.364 4.381 -2.017 RESID 201 (D): H 8.083 8.083 8.684 -0.601 RESID 202 (P): HA 3.786 3.786 4.222 -0.436 RESID 203 (R): HA 3.718 3.718 4.251 -0.533 RESID 203 (R): H 8.145 8.145 8.350 -0.205 RESID 204 (G): HA 3.735 3.735 4.106 -0.371 RESID 204 (G): H 8.132 8.132 7.761 0.371 N HA C CA CB H RESID 172 (P): ----- -0.167 ----- ----- ----- ----- RESID 173 (L): ----- -0.591 ----- ----- ----- 0.761 RESID 174 (P): ----- -0.201 ----- ----- ----- ----- RESID 175 (A): ----- -0.475 ----- ----- ----- -0.193 RESID 176 (G): ----- ----- ----- ----- ----- -0.111 RESID 177 (W): ----- -0.285 ----- ----- ----- -0.055 RESID 178 (E): ----- -0.239 ----- ----- ----- 0.116 RESID 179 (M): ----- -0.632 ----- ----- ----- -0.068 RESID 180 (A): ----- -0.387 ----- ----- ----- 0.011 RESID 181 (K): ----- 0.290 ----- ----- ----- -0.306 RESID 182 (T): ----- -0.347 ----- ----- ----- 0.209 RESID 183 (S): ----- -0.235 ----- ----- ----- -0.401 RESID 184 (S): ----- -0.016 ----- ----- ----- 0.067 RESID 185 (G): ----- ----- ----- ----- ----- 0.131 RESID 186 (Q): ----- -0.265 ----- ----- ----- -0.469 RESID 187 (R): ----- -0.114 ----- ----- ----- 0.040 RESID 188 (Y): ----- -0.840 ----- ----- ----- 1.217 RESID 189 (F): ----- -0.666 ----- ----- ----- -0.682 RESID 190 (L): ----- -0.316 ----- ----- ----- 0.539 RESID 191 (N): ----- -0.766 ----- ----- ----- -0.665 RESID 192 (H): ----- -0.276 ----- ----- ----- 0.074 RESID 193 (I): ----- -0.292 ----- ----- ----- 0.539 RESID 194 (D): ----- -0.107 ----- ----- ----- -0.893 RESID 195 (Q): ----- -0.233 ----- ----- ----- -0.367 RESID 196 (T): ----- -0.188 ----- ----- ----- 0.009 RESID 197 (T): ----- 0.885 ----- ----- ----- -0.289 RESID 198 (T): ----- -0.116 ----- ----- ----- 0.264 RESID 199 (W): ----- 0.359 ----- ----- ----- -0.146 RESID 200 (Q): ----- -0.463 ----- ----- ----- 0.560 RESID 201 (D): ----- -2.017 ----- ----- ----- -0.601 RESID 202 (P): ----- -0.436 ----- ----- ----- ----- RESID 203 (R): ----- -0.533 ----- ----- ----- -0.205 RESID 204 (G): ----- -0.371 ----- ----- ----- 0.371 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.526 ppm Count: 36 Average Difference: 0.276 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 32 Average Difference: 0.073 +/- 0.495 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.014 0.007 RESID 171 (V): H 7.178 7.178 7.968 -0.790 RESID 172 (P): HA 4.134 4.134 4.309 -0.175 RESID 173 (L): HA 4.008 4.008 4.547 -0.539 RESID 173 (L): H 8.380 8.380 7.406 0.974 RESID 174 (P): HA 4.270 4.270 4.399 -0.129 RESID 175 (A): HA 3.986 3.986 4.500 -0.514 RESID 175 (A): H 8.264 8.264 8.488 -0.224 RESID 176 (G): H 8.592 8.592 8.684 -0.092 RESID 177 (W): HA 5.507 5.507 5.767 -0.260 RESID 177 (W): H 7.519 7.519 7.572 -0.053 RESID 178 (E): HA 4.527 4.527 4.824 -0.297 RESID 178 (E): H 9.269 9.269 9.188 0.081 RESID 179 (M): HA 4.228 4.228 5.092 -0.864 RESID 179 (M): H 8.833 8.833 8.888 -0.055 RESID 180 (A): HA 4.150 4.150 4.647 -0.497 RESID 180 (A): H 8.195 8.195 8.053 0.142 RESID 181 (K): HA 5.245 5.245 4.641 0.604 RESID 181 (K): H 7.878 7.878 8.299 -0.421 RESID 182 (T): HA 4.232 4.232 4.538 -0.306 RESID 182 (T): H 9.008 9.008 8.151 0.857 RESID 183 (S): HA 4.065 4.065 4.333 -0.268 RESID 183 (S): H 8.473 8.473 8.782 -0.309 RESID 184 (S): HA 4.405 4.405 4.326 0.079 RESID 184 (S): H 7.975 7.975 7.784 0.191 RESID 185 (G): H 7.972 7.972 8.038 -0.066 RESID 186 (Q): HA 4.221 4.221 4.494 -0.273 RESID 186 (Q): H 7.379 7.379 7.674 -0.295 RESID 187 (R): HA 4.239 4.239 4.446 -0.207 RESID 187 (R): H 8.775 8.775 8.693 0.082 RESID 188 (Y): HA 4.467 4.467 5.214 -0.747 RESID 188 (Y): H 8.452 8.452 7.362 1.090 RESID 189 (F): HA 5.102 5.102 5.858 -0.756 RESID 189 (F): H 8.695 8.695 9.270 -0.575 RESID 190 (L): HA 4.531 4.531 4.774 -0.243 RESID 190 (L): H 9.185 9.185 8.694 0.491 RESID 191 (N): HA 3.691 3.691 4.411 -0.720 RESID 191 (N): H 8.135 8.135 8.820 -0.685 RESID 192 (H): HA 4.076 4.076 4.352 -0.276 RESID 192 (H): H 8.502 8.502 8.324 0.178 RESID 193 (I): HA 3.611 3.611 3.943 -0.332 RESID 193 (I): H 8.024 8.024 7.674 0.350 RESID 194 (D): HA 4.352 4.352 4.516 -0.164 RESID 194 (D): H 6.873 6.873 7.549 -0.676 RESID 195 (Q): HA 3.620 3.620 3.813 -0.193 RESID 195 (Q): H 7.575 7.575 8.166 -0.591 RESID 196 (T): HA 4.413 4.413 4.600 -0.187 RESID 196 (T): H 7.632 7.632 7.445 0.187 RESID 197 (T): HA 5.298 5.298 4.444 0.854 RESID 197 (T): H 8.056 8.056 8.443 -0.387 RESID 198 (T): HA 4.633 4.633 4.728 -0.095 RESID 198 (T): H 9.007 9.007 8.810 0.197 RESID 199 (W): HA 4.886 4.886 4.808 0.078 RESID 199 (W): H 8.518 8.518 8.844 -0.326 RESID 200 (Q): HA 4.017 4.017 4.457 -0.440 RESID 200 (Q): H 8.453 8.453 8.031 0.422 RESID 201 (D): HA 2.364 2.364 4.495 -2.131 RESID 201 (D): H 8.083 8.083 8.725 -0.642 RESID 202 (P): HA 3.786 3.786 4.282 -0.496 RESID 203 (R): HA 3.718 3.718 4.208 -0.490 RESID 203 (R): H 8.145 8.145 8.397 -0.252 RESID 204 (G): HA 3.735 3.735 4.342 -0.607 RESID 204 (G): H 8.132 8.132 7.697 0.435 N HA C CA CB H RESID 172 (P): ----- -0.175 ----- ----- ----- ----- RESID 173 (L): ----- -0.539 ----- ----- ----- 0.974 RESID 174 (P): ----- -0.129 ----- ----- ----- ----- RESID 175 (A): ----- -0.514 ----- ----- ----- -0.224 RESID 176 (G): ----- ----- ----- ----- ----- -0.092 RESID 177 (W): ----- -0.260 ----- ----- ----- -0.053 RESID 178 (E): ----- -0.297 ----- ----- ----- 0.081 RESID 179 (M): ----- -0.864 ----- ----- ----- -0.055 RESID 180 (A): ----- -0.497 ----- ----- ----- 0.142 RESID 181 (K): ----- 0.604 ----- ----- ----- -0.421 RESID 182 (T): ----- -0.306 ----- ----- ----- 0.857 RESID 183 (S): ----- -0.268 ----- ----- ----- -0.309 RESID 184 (S): ----- 0.079 ----- ----- ----- 0.191 RESID 185 (G): ----- ----- ----- ----- ----- -0.066 RESID 186 (Q): ----- -0.273 ----- ----- ----- -0.295 RESID 187 (R): ----- -0.207 ----- ----- ----- 0.082 RESID 188 (Y): ----- -0.747 ----- ----- ----- 1.090 RESID 189 (F): ----- -0.756 ----- ----- ----- -0.575 RESID 190 (L): ----- -0.243 ----- ----- ----- 0.491 RESID 191 (N): ----- -0.720 ----- ----- ----- -0.685 RESID 192 (H): ----- -0.276 ----- ----- ----- 0.178 RESID 193 (I): ----- -0.332 ----- ----- ----- 0.350 RESID 194 (D): ----- -0.164 ----- ----- ----- -0.676 RESID 195 (Q): ----- -0.193 ----- ----- ----- -0.591 RESID 196 (T): ----- -0.187 ----- ----- ----- 0.187 RESID 197 (T): ----- 0.854 ----- ----- ----- -0.387 RESID 198 (T): ----- -0.095 ----- ----- ----- 0.197 RESID 199 (W): ----- 0.078 ----- ----- ----- -0.326 RESID 200 (Q): ----- -0.440 ----- ----- ----- 0.422 RESID 201 (D): ----- -2.131 ----- ----- ----- -0.642 RESID 202 (P): ----- -0.496 ----- ----- ----- ----- RESID 203 (R): ----- -0.490 ----- ----- ----- -0.252 RESID 204 (G): ----- -0.607 ----- ----- ----- 0.435 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.550 ppm Count: 36 Average Difference: 0.303 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 32 Average Difference: 0.046 +/- 0.495 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.016 0.005 RESID 171 (V): H 7.178 7.178 8.125 -0.947 RESID 172 (P): HA 4.134 4.134 4.257 -0.123 RESID 173 (L): HA 4.008 4.008 4.670 -0.662 RESID 173 (L): H 8.380 8.380 7.602 0.778 RESID 174 (P): HA 4.270 4.270 4.522 -0.252 RESID 175 (A): HA 3.986 3.986 4.477 -0.491 RESID 175 (A): H 8.264 8.264 8.486 -0.222 RESID 176 (G): H 8.592 8.592 8.679 -0.087 RESID 177 (W): HA 5.507 5.507 5.675 -0.168 RESID 177 (W): H 7.519 7.519 7.538 -0.019 RESID 178 (E): HA 4.527 4.527 4.850 -0.323 RESID 178 (E): H 9.269 9.269 9.208 0.061 RESID 179 (M): HA 4.228 4.228 5.023 -0.795 RESID 179 (M): H 8.833 8.833 8.965 -0.132 RESID 180 (A): HA 4.150 4.150 4.576 -0.426 RESID 180 (A): H 8.195 8.195 8.272 -0.077 RESID 181 (K): HA 5.245 5.245 4.768 0.477 RESID 181 (K): H 7.878 7.878 8.264 -0.386 RESID 182 (T): HA 4.232 4.232 4.606 -0.374 RESID 182 (T): H 9.008 9.008 8.772 0.236 RESID 183 (S): HA 4.065 4.065 4.299 -0.234 RESID 183 (S): H 8.473 8.473 8.970 -0.497 RESID 184 (S): HA 4.405 4.405 4.393 0.012 RESID 184 (S): H 7.975 7.975 7.726 0.249 RESID 185 (G): H 7.972 7.972 7.782 0.190 RESID 186 (Q): HA 4.221 4.221 4.543 -0.322 RESID 186 (Q): H 7.379 7.379 7.984 -0.605 RESID 187 (R): HA 4.239 4.239 4.479 -0.240 RESID 187 (R): H 8.775 8.775 8.779 -0.004 RESID 188 (Y): HA 4.467 4.467 5.266 -0.799 RESID 188 (Y): H 8.452 8.452 7.535 0.917 RESID 189 (F): HA 5.102 5.102 5.829 -0.727 RESID 189 (F): H 8.695 8.695 9.186 -0.491 RESID 190 (L): HA 4.531 4.531 4.651 -0.120 RESID 190 (L): H 9.185 9.185 8.651 0.534 RESID 191 (N): HA 3.691 3.691 4.250 -0.559 RESID 191 (N): H 8.135 8.135 8.989 -0.854 RESID 192 (H): HA 4.076 4.076 4.303 -0.227 RESID 192 (H): H 8.502 8.502 8.291 0.211 RESID 193 (I): HA 3.611 3.611 3.884 -0.273 RESID 193 (I): H 8.024 8.024 7.384 0.640 RESID 194 (D): HA 4.352 4.352 4.515 -0.163 RESID 194 (D): H 6.873 6.873 7.735 -0.862 RESID 195 (Q): HA 3.620 3.620 3.844 -0.224 RESID 195 (Q): H 7.575 7.575 8.161 -0.586 RESID 196 (T): HA 4.413 4.413 4.529 -0.116 RESID 196 (T): H 7.632 7.632 7.409 0.223 RESID 197 (T): HA 5.298 5.298 4.454 0.844 RESID 197 (T): H 8.056 8.056 8.461 -0.405 RESID 198 (T): HA 4.633 4.633 4.788 -0.155 RESID 198 (T): H 9.007 9.007 8.536 0.471 RESID 199 (W): HA 4.886 4.886 4.940 -0.054 RESID 199 (W): H 8.518 8.518 8.730 -0.212 RESID 200 (Q): HA 4.017 4.017 4.455 -0.438 RESID 200 (Q): H 8.453 8.453 7.956 0.497 RESID 201 (D): HA 2.364 2.364 4.514 -2.150 RESID 201 (D): H 8.083 8.083 8.677 -0.594 RESID 202 (P): HA 3.786 3.786 4.178 -0.392 RESID 203 (R): HA 3.718 3.718 4.164 -0.446 RESID 203 (R): H 8.145 8.145 7.600 0.545 RESID 204 (G): HA 3.735 3.735 4.298 -0.563 RESID 204 (G): H 8.132 8.132 7.747 0.385 N HA C CA CB H RESID 172 (P): ----- -0.123 ----- ----- ----- ----- RESID 173 (L): ----- -0.662 ----- ----- ----- 0.778 RESID 174 (P): ----- -0.252 ----- ----- ----- ----- RESID 175 (A): ----- -0.491 ----- ----- ----- -0.222 RESID 176 (G): ----- ----- ----- ----- ----- -0.087 RESID 177 (W): ----- -0.168 ----- ----- ----- -0.019 RESID 178 (E): ----- -0.323 ----- ----- ----- 0.061 RESID 179 (M): ----- -0.795 ----- ----- ----- -0.132 RESID 180 (A): ----- -0.426 ----- ----- ----- -0.077 RESID 181 (K): ----- 0.477 ----- ----- ----- -0.386 RESID 182 (T): ----- -0.374 ----- ----- ----- 0.236 RESID 183 (S): ----- -0.234 ----- ----- ----- -0.497 RESID 184 (S): ----- 0.012 ----- ----- ----- 0.249 RESID 185 (G): ----- ----- ----- ----- ----- 0.190 RESID 186 (Q): ----- -0.322 ----- ----- ----- -0.605 RESID 187 (R): ----- -0.240 ----- ----- ----- -0.004 RESID 188 (Y): ----- -0.799 ----- ----- ----- 0.917 RESID 189 (F): ----- -0.727 ----- ----- ----- -0.491 RESID 190 (L): ----- -0.120 ----- ----- ----- 0.534 RESID 191 (N): ----- -0.559 ----- ----- ----- -0.854 RESID 192 (H): ----- -0.227 ----- ----- ----- 0.211 RESID 193 (I): ----- -0.273 ----- ----- ----- 0.640 RESID 194 (D): ----- -0.163 ----- ----- ----- -0.862 RESID 195 (Q): ----- -0.224 ----- ----- ----- -0.586 RESID 196 (T): ----- -0.116 ----- ----- ----- 0.223 RESID 197 (T): ----- 0.844 ----- ----- ----- -0.405 RESID 198 (T): ----- -0.155 ----- ----- ----- 0.471 RESID 199 (W): ----- -0.054 ----- ----- ----- -0.212 RESID 200 (Q): ----- -0.438 ----- ----- ----- 0.497 RESID 201 (D): ----- -2.150 ----- ----- ----- -0.594 RESID 202 (P): ----- -0.392 ----- ----- ----- ----- RESID 203 (R): ----- -0.446 ----- ----- ----- 0.545 RESID 204 (G): ----- -0.563 ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.538 ppm Count: 36 Average Difference: 0.298 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 32 Average Difference: 0.056 +/- 0.512 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 3.958 0.063 RESID 171 (V): H 7.178 7.178 8.019 -0.841 RESID 172 (P): HA 4.134 4.134 4.216 -0.082 RESID 173 (L): HA 4.008 4.008 4.585 -0.577 RESID 173 (L): H 8.380 8.380 7.477 0.903 RESID 174 (P): HA 4.270 4.270 4.387 -0.117 RESID 175 (A): HA 3.986 3.986 4.497 -0.511 RESID 175 (A): H 8.264 8.264 8.490 -0.226 RESID 176 (G): H 8.592 8.592 8.661 -0.069 RESID 177 (W): HA 5.507 5.507 5.790 -0.283 RESID 177 (W): H 7.519 7.519 7.542 -0.023 RESID 178 (E): HA 4.527 4.527 4.843 -0.316 RESID 178 (E): H 9.269 9.269 9.159 0.110 RESID 179 (M): HA 4.228 4.228 5.092 -0.864 RESID 179 (M): H 8.833 8.833 8.977 -0.144 RESID 180 (A): HA 4.150 4.150 4.639 -0.489 RESID 180 (A): H 8.195 8.195 8.290 -0.095 RESID 181 (K): HA 5.245 5.245 4.964 0.281 RESID 181 (K): H 7.878 7.878 8.193 -0.315 RESID 182 (T): HA 4.232 4.232 4.589 -0.357 RESID 182 (T): H 9.008 9.008 8.789 0.219 RESID 183 (S): HA 4.065 4.065 4.263 -0.198 RESID 183 (S): H 8.473 8.473 8.877 -0.404 RESID 184 (S): HA 4.405 4.405 4.385 0.020 RESID 184 (S): H 7.975 7.975 8.043 -0.068 RESID 185 (G): H 7.972 7.972 7.842 0.130 RESID 186 (Q): HA 4.221 4.221 4.468 -0.247 RESID 186 (Q): H 7.379 7.379 7.837 -0.458 RESID 187 (R): HA 4.239 4.239 4.446 -0.207 RESID 187 (R): H 8.775 8.775 8.761 0.014 RESID 188 (Y): HA 4.467 4.467 5.201 -0.734 RESID 188 (Y): H 8.452 8.452 7.323 1.129 RESID 189 (F): HA 5.102 5.102 5.817 -0.715 RESID 189 (F): H 8.695 8.695 9.203 -0.508 RESID 190 (L): HA 4.531 4.531 4.722 -0.191 RESID 190 (L): H 9.185 9.185 8.702 0.483 RESID 191 (N): HA 3.691 3.691 4.231 -0.540 RESID 191 (N): H 8.135 8.135 8.868 -0.733 RESID 192 (H): HA 4.076 4.076 4.357 -0.281 RESID 192 (H): H 8.502 8.502 8.715 -0.213 RESID 193 (I): HA 3.611 3.611 3.943 -0.332 RESID 193 (I): H 8.024 8.024 7.533 0.491 RESID 194 (D): HA 4.352 4.352 4.458 -0.106 RESID 194 (D): H 6.873 6.873 7.717 -0.844 RESID 195 (Q): HA 3.620 3.620 3.815 -0.195 RESID 195 (Q): H 7.575 7.575 7.993 -0.418 RESID 196 (T): HA 4.413 4.413 4.616 -0.203 RESID 196 (T): H 7.632 7.632 7.497 0.135 RESID 197 (T): HA 5.298 5.298 4.421 0.877 RESID 197 (T): H 8.056 8.056 8.452 -0.396 RESID 198 (T): HA 4.633 4.633 4.738 -0.105 RESID 198 (T): H 9.007 9.007 8.777 0.230 RESID 199 (W): HA 4.886 4.886 4.660 0.226 RESID 199 (W): H 8.518 8.518 8.739 -0.221 RESID 200 (Q): HA 4.017 4.017 4.619 -0.602 RESID 200 (Q): H 8.453 8.453 7.927 0.526 RESID 201 (D): HA 2.364 2.364 4.746 -2.382 RESID 201 (D): H 8.083 8.083 8.695 -0.612 RESID 202 (P): HA 3.786 3.786 4.271 -0.485 RESID 203 (R): HA 3.718 3.718 4.022 -0.304 RESID 203 (R): H 8.145 8.145 8.125 0.020 RESID 204 (G): HA 3.735 3.735 4.178 -0.443 RESID 204 (G): H 8.132 8.132 7.601 0.531 N HA C CA CB H RESID 172 (P): ----- -0.082 ----- ----- ----- ----- RESID 173 (L): ----- -0.577 ----- ----- ----- 0.903 RESID 174 (P): ----- -0.117 ----- ----- ----- ----- RESID 175 (A): ----- -0.511 ----- ----- ----- -0.226 RESID 176 (G): ----- ----- ----- ----- ----- -0.069 RESID 177 (W): ----- -0.283 ----- ----- ----- -0.023 RESID 178 (E): ----- -0.316 ----- ----- ----- 0.110 RESID 179 (M): ----- -0.864 ----- ----- ----- -0.144 RESID 180 (A): ----- -0.489 ----- ----- ----- -0.095 RESID 181 (K): ----- 0.281 ----- ----- ----- -0.315 RESID 182 (T): ----- -0.357 ----- ----- ----- 0.219 RESID 183 (S): ----- -0.198 ----- ----- ----- -0.404 RESID 184 (S): ----- 0.020 ----- ----- ----- -0.068 RESID 185 (G): ----- ----- ----- ----- ----- 0.130 RESID 186 (Q): ----- -0.247 ----- ----- ----- -0.458 RESID 187 (R): ----- -0.207 ----- ----- ----- 0.014 RESID 188 (Y): ----- -0.734 ----- ----- ----- 1.129 RESID 189 (F): ----- -0.715 ----- ----- ----- -0.508 RESID 190 (L): ----- -0.191 ----- ----- ----- 0.483 RESID 191 (N): ----- -0.540 ----- ----- ----- -0.733 RESID 192 (H): ----- -0.281 ----- ----- ----- -0.213 RESID 193 (I): ----- -0.332 ----- ----- ----- 0.491 RESID 194 (D): ----- -0.106 ----- ----- ----- -0.844 RESID 195 (Q): ----- -0.195 ----- ----- ----- -0.418 RESID 196 (T): ----- -0.203 ----- ----- ----- 0.135 RESID 197 (T): ----- 0.877 ----- ----- ----- -0.396 RESID 198 (T): ----- -0.105 ----- ----- ----- 0.230 RESID 199 (W): ----- 0.226 ----- ----- ----- -0.221 RESID 200 (Q): ----- -0.602 ----- ----- ----- 0.526 RESID 201 (D): ----- -2.382 ----- ----- ----- -0.612 RESID 202 (P): ----- -0.485 ----- ----- ----- ----- RESID 203 (R): ----- -0.304 ----- ----- ----- 0.020 RESID 204 (G): ----- -0.443 ----- ----- ----- 0.531 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 36 Average Difference: 0.288 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 32 Average Difference: 0.071 +/- 0.477 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.005 0.016 RESID 171 (V): H 7.178 7.178 8.067 -0.889 RESID 172 (P): HA 4.134 4.134 4.329 -0.195 RESID 173 (L): HA 4.008 4.008 4.558 -0.550 RESID 173 (L): H 8.380 8.380 7.401 0.979 RESID 174 (P): HA 4.270 4.270 4.502 -0.232 RESID 175 (A): HA 3.986 3.986 4.469 -0.483 RESID 175 (A): H 8.264 8.264 8.452 -0.188 RESID 176 (G): H 8.592 8.592 8.699 -0.107 RESID 177 (W): HA 5.507 5.507 5.760 -0.253 RESID 177 (W): H 7.519 7.519 7.565 -0.046 RESID 178 (E): HA 4.527 4.527 4.826 -0.299 RESID 178 (E): H 9.269 9.269 9.215 0.054 RESID 179 (M): HA 4.228 4.228 5.164 -0.936 RESID 179 (M): H 8.833 8.833 8.906 -0.073 RESID 180 (A): HA 4.150 4.150 4.675 -0.525 RESID 180 (A): H 8.195 8.195 8.152 0.043 RESID 181 (K): HA 5.245 5.245 5.150 0.095 RESID 181 (K): H 7.878 7.878 8.259 -0.381 RESID 182 (T): HA 4.232 4.232 4.627 -0.395 RESID 182 (T): H 9.008 9.008 8.764 0.244 RESID 183 (S): HA 4.065 4.065 4.319 -0.254 RESID 183 (S): H 8.473 8.473 8.823 -0.350 RESID 184 (S): HA 4.405 4.405 4.403 0.002 RESID 184 (S): H 7.975 7.975 8.163 -0.188 RESID 185 (G): H 7.972 7.972 7.895 0.077 RESID 186 (Q): HA 4.221 4.221 4.533 -0.312 RESID 186 (Q): H 7.379 7.379 7.726 -0.347 RESID 187 (R): HA 4.239 4.239 4.372 -0.133 RESID 187 (R): H 8.775 8.775 8.791 -0.016 RESID 188 (Y): HA 4.467 4.467 5.137 -0.670 RESID 188 (Y): H 8.452 8.452 7.253 1.199 RESID 189 (F): HA 5.102 5.102 5.816 -0.714 RESID 189 (F): H 8.695 8.695 9.082 -0.387 RESID 190 (L): HA 4.531 4.531 4.878 -0.347 RESID 190 (L): H 9.185 9.185 8.718 0.467 RESID 191 (N): HA 3.691 3.691 4.481 -0.790 RESID 191 (N): H 8.135 8.135 8.919 -0.784 RESID 192 (H): HA 4.076 4.076 4.331 -0.255 RESID 192 (H): H 8.502 8.502 8.377 0.125 RESID 193 (I): HA 3.611 3.611 3.918 -0.307 RESID 193 (I): H 8.024 8.024 7.600 0.424 RESID 194 (D): HA 4.352 4.352 4.500 -0.148 RESID 194 (D): H 6.873 6.873 7.934 -1.061 RESID 195 (Q): HA 3.620 3.620 3.903 -0.283 RESID 195 (Q): H 7.575 7.575 8.086 -0.511 RESID 196 (T): HA 4.413 4.413 4.608 -0.195 RESID 196 (T): H 7.632 7.632 7.453 0.179 RESID 197 (T): HA 5.298 5.298 4.427 0.871 RESID 197 (T): H 8.056 8.056 8.493 -0.437 RESID 198 (T): HA 4.633 4.633 4.749 -0.116 RESID 198 (T): H 9.007 9.007 8.925 0.082 RESID 199 (W): HA 4.886 4.886 4.643 0.243 RESID 199 (W): H 8.518 8.518 8.870 -0.352 RESID 200 (Q): HA 4.017 4.017 4.470 -0.453 RESID 200 (Q): H 8.453 8.453 8.013 0.440 RESID 201 (D): HA 2.364 2.364 4.630 -2.266 RESID 201 (D): H 8.083 8.083 8.737 -0.654 RESID 202 (P): HA 3.786 3.786 4.258 -0.472 RESID 203 (R): HA 3.718 3.718 4.110 -0.392 RESID 203 (R): H 8.145 8.145 7.806 0.339 RESID 204 (G): HA 3.735 3.735 4.416 -0.681 RESID 204 (G): H 8.132 8.132 7.579 0.553 N HA C CA CB H RESID 172 (P): ----- -0.195 ----- ----- ----- ----- RESID 173 (L): ----- -0.550 ----- ----- ----- 0.979 RESID 174 (P): ----- -0.232 ----- ----- ----- ----- RESID 175 (A): ----- -0.483 ----- ----- ----- -0.188 RESID 176 (G): ----- ----- ----- ----- ----- -0.107 RESID 177 (W): ----- -0.253 ----- ----- ----- -0.046 RESID 178 (E): ----- -0.299 ----- ----- ----- 0.054 RESID 179 (M): ----- -0.936 ----- ----- ----- -0.073 RESID 180 (A): ----- -0.525 ----- ----- ----- 0.043 RESID 181 (K): ----- 0.095 ----- ----- ----- -0.381 RESID 182 (T): ----- -0.395 ----- ----- ----- 0.244 RESID 183 (S): ----- -0.254 ----- ----- ----- -0.350 RESID 184 (S): ----- 0.002 ----- ----- ----- -0.188 RESID 185 (G): ----- ----- ----- ----- ----- 0.077 RESID 186 (Q): ----- -0.312 ----- ----- ----- -0.347 RESID 187 (R): ----- -0.133 ----- ----- ----- -0.016 RESID 188 (Y): ----- -0.670 ----- ----- ----- 1.199 RESID 189 (F): ----- -0.714 ----- ----- ----- -0.387 RESID 190 (L): ----- -0.347 ----- ----- ----- 0.467 RESID 191 (N): ----- -0.790 ----- ----- ----- -0.784 RESID 192 (H): ----- -0.255 ----- ----- ----- 0.125 RESID 193 (I): ----- -0.307 ----- ----- ----- 0.424 RESID 194 (D): ----- -0.148 ----- ----- ----- -1.061 RESID 195 (Q): ----- -0.283 ----- ----- ----- -0.511 RESID 196 (T): ----- -0.195 ----- ----- ----- 0.179 RESID 197 (T): ----- 0.871 ----- ----- ----- -0.437 RESID 198 (T): ----- -0.116 ----- ----- ----- 0.082 RESID 199 (W): ----- 0.243 ----- ----- ----- -0.352 RESID 200 (Q): ----- -0.453 ----- ----- ----- 0.440 RESID 201 (D): ----- -2.266 ----- ----- ----- -0.654 RESID 202 (P): ----- -0.472 ----- ----- ----- ----- RESID 203 (R): ----- -0.392 ----- ----- ----- 0.339 RESID 204 (G): ----- -0.681 ----- ----- ----- 0.553 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 36 Average Difference: 0.331 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 32 Average Difference: 0.067 +/- 0.505 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.127 -0.106 RESID 171 (V): H 7.178 7.178 8.054 -0.876 RESID 172 (P): HA 4.134 4.134 4.352 -0.218 RESID 173 (L): HA 4.008 4.008 4.619 -0.611 RESID 173 (L): H 8.380 8.380 7.433 0.947 RESID 174 (P): HA 4.270 4.270 4.540 -0.270 RESID 175 (A): HA 3.986 3.986 4.516 -0.530 RESID 175 (A): H 8.264 8.264 8.445 -0.181 RESID 176 (G): H 8.592 8.592 8.668 -0.076 RESID 177 (W): HA 5.507 5.507 5.714 -0.207 RESID 177 (W): H 7.519 7.519 7.581 -0.062 RESID 178 (E): HA 4.527 4.527 4.810 -0.283 RESID 178 (E): H 9.269 9.269 9.219 0.050 RESID 179 (M): HA 4.228 4.228 4.969 -0.741 RESID 179 (M): H 8.833 8.833 8.826 0.007 RESID 180 (A): HA 4.150 4.150 4.594 -0.444 RESID 180 (A): H 8.195 8.195 7.996 0.199 RESID 181 (K): HA 5.245 5.245 5.126 0.119 RESID 181 (K): H 7.878 7.878 8.193 -0.315 RESID 182 (T): HA 4.232 4.232 4.633 -0.401 RESID 182 (T): H 9.008 9.008 8.714 0.294 RESID 183 (S): HA 4.065 4.065 4.219 -0.154 RESID 183 (S): H 8.473 8.473 8.720 -0.247 RESID 184 (S): HA 4.405 4.405 4.372 0.033 RESID 184 (S): H 7.975 7.975 7.585 0.390 RESID 185 (G): H 7.972 7.972 7.908 0.064 RESID 186 (Q): HA 4.221 4.221 4.572 -0.351 RESID 186 (Q): H 7.379 7.379 7.757 -0.378 RESID 187 (R): HA 4.239 4.239 4.287 -0.048 RESID 187 (R): H 8.775 8.775 8.706 0.069 RESID 188 (Y): HA 4.467 4.467 5.196 -0.729 RESID 188 (Y): H 8.452 8.452 7.219 1.233 RESID 189 (F): HA 5.102 5.102 5.721 -0.619 RESID 189 (F): H 8.695 8.695 9.216 -0.521 RESID 190 (L): HA 4.531 4.531 4.770 -0.239 RESID 190 (L): H 9.185 9.185 8.638 0.547 RESID 191 (N): HA 3.691 3.691 4.586 -0.895 RESID 191 (N): H 8.135 8.135 9.026 -0.891 RESID 192 (H): HA 4.076 4.076 4.329 -0.253 RESID 192 (H): H 8.502 8.502 8.196 0.306 RESID 193 (I): HA 3.611 3.611 3.930 -0.319 RESID 193 (I): H 8.024 8.024 7.505 0.519 RESID 194 (D): HA 4.352 4.352 4.483 -0.131 RESID 194 (D): H 6.873 6.873 7.744 -0.871 RESID 195 (Q): HA 3.620 3.620 3.851 -0.231 RESID 195 (Q): H 7.575 7.575 8.042 -0.467 RESID 196 (T): HA 4.413 4.413 4.556 -0.143 RESID 196 (T): H 7.632 7.632 7.439 0.193 RESID 197 (T): HA 5.298 5.298 4.470 0.828 RESID 197 (T): H 8.056 8.056 8.556 -0.500 RESID 198 (T): HA 4.633 4.633 4.791 -0.158 RESID 198 (T): H 9.007 9.007 8.698 0.309 RESID 199 (W): HA 4.886 4.886 4.568 0.318 RESID 199 (W): H 8.518 8.518 8.754 -0.236 RESID 200 (Q): HA 4.017 4.017 4.657 -0.640 RESID 200 (Q): H 8.453 8.453 7.889 0.564 RESID 201 (D): HA 2.364 2.364 4.519 -2.155 RESID 201 (D): H 8.083 8.083 8.583 -0.500 RESID 202 (P): HA 3.786 3.786 4.171 -0.385 RESID 203 (R): HA 3.718 3.718 4.088 -0.370 RESID 203 (R): H 8.145 8.145 8.092 0.053 RESID 204 (G): HA 3.735 3.735 4.282 -0.547 RESID 204 (G): H 8.132 8.132 7.751 0.381 N HA C CA CB H RESID 172 (P): ----- -0.218 ----- ----- ----- ----- RESID 173 (L): ----- -0.611 ----- ----- ----- 0.947 RESID 174 (P): ----- -0.270 ----- ----- ----- ----- RESID 175 (A): ----- -0.530 ----- ----- ----- -0.181 RESID 176 (G): ----- ----- ----- ----- ----- -0.076 RESID 177 (W): ----- -0.207 ----- ----- ----- -0.062 RESID 178 (E): ----- -0.283 ----- ----- ----- 0.050 RESID 179 (M): ----- -0.741 ----- ----- ----- 0.007 RESID 180 (A): ----- -0.444 ----- ----- ----- 0.199 RESID 181 (K): ----- 0.119 ----- ----- ----- -0.315 RESID 182 (T): ----- -0.401 ----- ----- ----- 0.294 RESID 183 (S): ----- -0.154 ----- ----- ----- -0.247 RESID 184 (S): ----- 0.033 ----- ----- ----- 0.390 RESID 185 (G): ----- ----- ----- ----- ----- 0.064 RESID 186 (Q): ----- -0.351 ----- ----- ----- -0.378 RESID 187 (R): ----- -0.048 ----- ----- ----- 0.069 RESID 188 (Y): ----- -0.729 ----- ----- ----- 1.233 RESID 189 (F): ----- -0.619 ----- ----- ----- -0.521 RESID 190 (L): ----- -0.239 ----- ----- ----- 0.547 RESID 191 (N): ----- -0.895 ----- ----- ----- -0.891 RESID 192 (H): ----- -0.253 ----- ----- ----- 0.306 RESID 193 (I): ----- -0.319 ----- ----- ----- 0.519 RESID 194 (D): ----- -0.131 ----- ----- ----- -0.871 RESID 195 (Q): ----- -0.231 ----- ----- ----- -0.467 RESID 196 (T): ----- -0.143 ----- ----- ----- 0.193 RESID 197 (T): ----- 0.828 ----- ----- ----- -0.500 RESID 198 (T): ----- -0.158 ----- ----- ----- 0.309 RESID 199 (W): ----- 0.318 ----- ----- ----- -0.236 RESID 200 (Q): ----- -0.640 ----- ----- ----- 0.564 RESID 201 (D): ----- -2.155 ----- ----- ----- -0.500 RESID 202 (P): ----- -0.385 ----- ----- ----- ----- RESID 203 (R): ----- -0.370 ----- ----- ----- 0.053 RESID 204 (G): ----- -0.547 ----- ----- ----- 0.381 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.544 ppm Count: 36 Average Difference: 0.308 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 32 Average Difference: 0.024 +/- 0.515 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.317 -0.296 RESID 171 (V): H 7.178 7.178 7.916 -0.738 RESID 172 (P): HA 4.134 4.134 4.282 -0.148 RESID 173 (L): HA 4.008 4.008 4.632 -0.624 RESID 173 (L): H 8.380 8.380 7.213 1.167 RESID 174 (P): HA 4.270 4.270 4.285 -0.015 RESID 175 (A): HA 3.986 3.986 4.492 -0.506 RESID 175 (A): H 8.264 8.264 8.240 0.024 RESID 176 (G): H 8.592 8.592 8.702 -0.110 RESID 177 (W): HA 5.507 5.507 5.786 -0.279 RESID 177 (W): H 7.519 7.519 7.567 -0.048 RESID 178 (E): HA 4.527 4.527 4.847 -0.320 RESID 178 (E): H 9.269 9.269 9.169 0.100 RESID 179 (M): HA 4.228 4.228 4.978 -0.750 RESID 179 (M): H 8.833 8.833 8.894 -0.061 RESID 180 (A): HA 4.150 4.150 4.623 -0.473 RESID 180 (A): H 8.195 8.195 7.978 0.217 RESID 181 (K): HA 5.245 5.245 4.649 0.596 RESID 181 (K): H 7.878 7.878 8.279 -0.401 RESID 182 (T): HA 4.232 4.232 4.530 -0.298 RESID 182 (T): H 9.008 9.008 8.174 0.834 RESID 183 (S): HA 4.065 4.065 4.346 -0.281 RESID 183 (S): H 8.473 8.473 8.872 -0.399 RESID 184 (S): HA 4.405 4.405 4.367 0.038 RESID 184 (S): H 7.975 7.975 7.598 0.377 RESID 185 (G): H 7.972 7.972 7.965 0.007 RESID 186 (Q): HA 4.221 4.221 4.569 -0.348 RESID 186 (Q): H 7.379 7.379 7.697 -0.318 RESID 187 (R): HA 4.239 4.239 4.427 -0.188 RESID 187 (R): H 8.775 8.775 8.805 -0.030 RESID 188 (Y): HA 4.467 4.467 5.309 -0.842 RESID 188 (Y): H 8.452 8.452 7.187 1.265 RESID 189 (F): HA 5.102 5.102 5.743 -0.641 RESID 189 (F): H 8.695 8.695 9.178 -0.483 RESID 190 (L): HA 4.531 4.531 4.707 -0.176 RESID 190 (L): H 9.185 9.185 8.882 0.303 RESID 191 (N): HA 3.691 3.691 4.252 -0.561 RESID 191 (N): H 8.135 8.135 8.883 -0.748 RESID 192 (H): HA 4.076 4.076 4.345 -0.269 RESID 192 (H): H 8.502 8.502 8.527 -0.025 RESID 193 (I): HA 3.611 3.611 3.902 -0.291 RESID 193 (I): H 8.024 8.024 7.655 0.369 RESID 194 (D): HA 4.352 4.352 4.504 -0.152 RESID 194 (D): H 6.873 6.873 7.827 -0.954 RESID 195 (Q): HA 3.620 3.620 3.830 -0.210 RESID 195 (Q): H 7.575 7.575 8.093 -0.518 RESID 196 (T): HA 4.413 4.413 4.601 -0.188 RESID 196 (T): H 7.632 7.632 7.379 0.253 RESID 197 (T): HA 5.298 5.298 4.420 0.878 RESID 197 (T): H 8.056 8.056 8.466 -0.410 RESID 198 (T): HA 4.633 4.633 4.748 -0.115 RESID 198 (T): H 9.007 9.007 8.562 0.445 RESID 199 (W): HA 4.886 4.886 4.636 0.250 RESID 199 (W): H 8.518 8.518 8.736 -0.218 RESID 200 (Q): HA 4.017 4.017 4.456 -0.439 RESID 200 (Q): H 8.453 8.453 7.822 0.631 RESID 201 (D): HA 2.364 2.364 4.388 -2.024 RESID 201 (D): H 8.083 8.083 8.729 -0.646 RESID 202 (P): HA 3.786 3.786 4.429 -0.643 RESID 203 (R): HA 3.718 3.718 3.953 -0.235 RESID 203 (R): H 8.145 8.145 7.436 0.709 RESID 204 (G): HA 3.735 3.735 4.288 -0.553 RESID 204 (G): H 8.132 8.132 8.243 -0.111 N HA C CA CB H RESID 172 (P): ----- -0.148 ----- ----- ----- ----- RESID 173 (L): ----- -0.624 ----- ----- ----- 1.167 RESID 174 (P): ----- -0.015 ----- ----- ----- ----- RESID 175 (A): ----- -0.506 ----- ----- ----- 0.024 RESID 176 (G): ----- ----- ----- ----- ----- -0.110 RESID 177 (W): ----- -0.279 ----- ----- ----- -0.048 RESID 178 (E): ----- -0.320 ----- ----- ----- 0.100 RESID 179 (M): ----- -0.750 ----- ----- ----- -0.061 RESID 180 (A): ----- -0.473 ----- ----- ----- 0.217 RESID 181 (K): ----- 0.596 ----- ----- ----- -0.401 RESID 182 (T): ----- -0.298 ----- ----- ----- 0.834 RESID 183 (S): ----- -0.281 ----- ----- ----- -0.399 RESID 184 (S): ----- 0.038 ----- ----- ----- 0.377 RESID 185 (G): ----- ----- ----- ----- ----- 0.007 RESID 186 (Q): ----- -0.348 ----- ----- ----- -0.318 RESID 187 (R): ----- -0.188 ----- ----- ----- -0.030 RESID 188 (Y): ----- -0.842 ----- ----- ----- 1.265 RESID 189 (F): ----- -0.641 ----- ----- ----- -0.483 RESID 190 (L): ----- -0.176 ----- ----- ----- 0.303 RESID 191 (N): ----- -0.561 ----- ----- ----- -0.748 RESID 192 (H): ----- -0.269 ----- ----- ----- -0.025 RESID 193 (I): ----- -0.291 ----- ----- ----- 0.369 RESID 194 (D): ----- -0.152 ----- ----- ----- -0.954 RESID 195 (Q): ----- -0.210 ----- ----- ----- -0.518 RESID 196 (T): ----- -0.188 ----- ----- ----- 0.253 RESID 197 (T): ----- 0.878 ----- ----- ----- -0.410 RESID 198 (T): ----- -0.115 ----- ----- ----- 0.445 RESID 199 (W): ----- 0.250 ----- ----- ----- -0.218 RESID 200 (Q): ----- -0.439 ----- ----- ----- 0.631 RESID 201 (D): ----- -2.024 ----- ----- ----- -0.646 RESID 202 (P): ----- -0.643 ----- ----- ----- ----- RESID 203 (R): ----- -0.235 ----- ----- ----- 0.709 RESID 204 (G): ----- -0.553 ----- ----- ----- -0.111 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 36 Average Difference: 0.287 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 32 Average Difference: 0.024 +/- 0.579 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.044 -0.023 RESID 171 (V): H 7.178 7.178 8.004 -0.826 RESID 172 (P): HA 4.134 4.134 4.310 -0.176 RESID 173 (L): HA 4.008 4.008 4.594 -0.586 RESID 173 (L): H 8.380 8.380 7.445 0.935 RESID 174 (P): HA 4.270 4.270 4.420 -0.150 RESID 175 (A): HA 3.986 3.986 4.463 -0.477 RESID 175 (A): H 8.264 8.264 8.476 -0.212 RESID 176 (G): H 8.592 8.592 8.685 -0.093 RESID 177 (W): HA 5.507 5.507 5.642 -0.135 RESID 177 (W): H 7.519 7.519 7.551 -0.032 RESID 178 (E): HA 4.527 4.527 4.795 -0.268 RESID 178 (E): H 9.269 9.269 9.242 0.027 RESID 179 (M): HA 4.228 4.228 5.136 -0.908 RESID 179 (M): H 8.833 8.833 8.845 -0.012 RESID 180 (A): HA 4.150 4.150 4.631 -0.481 RESID 180 (A): H 8.195 8.195 8.195 -0.000 RESID 181 (K): HA 5.245 5.245 4.385 0.860 RESID 181 (K): H 7.878 7.878 8.372 -0.494 RESID 182 (T): HA 4.232 4.232 4.514 -0.282 RESID 182 (T): H 9.008 9.008 7.974 1.034 RESID 183 (S): HA 4.065 4.065 4.329 -0.264 RESID 183 (S): H 8.473 8.473 8.838 -0.365 RESID 184 (S): HA 4.405 4.405 4.360 0.045 RESID 184 (S): H 7.975 7.975 7.765 0.210 RESID 185 (G): H 7.972 7.972 7.867 0.105 RESID 186 (Q): HA 4.221 4.221 4.593 -0.372 RESID 186 (Q): H 7.379 7.379 7.691 -0.312 RESID 187 (R): HA 4.239 4.239 4.584 -0.345 RESID 187 (R): H 8.775 8.775 8.609 0.166 RESID 188 (Y): HA 4.467 4.467 4.797 -0.330 RESID 188 (Y): H 8.452 8.452 7.204 1.248 RESID 189 (F): HA 5.102 5.102 5.914 -0.812 RESID 189 (F): H 8.695 8.695 8.756 -0.061 RESID 190 (L): HA 4.531 4.531 4.743 -0.212 RESID 190 (L): H 9.185 9.185 8.514 0.671 RESID 191 (N): HA 3.691 3.691 4.338 -0.647 RESID 191 (N): H 8.135 8.135 8.867 -0.732 RESID 192 (H): HA 4.076 4.076 4.363 -0.287 RESID 192 (H): H 8.502 8.502 8.238 0.264 RESID 193 (I): HA 3.611 3.611 3.958 -0.347 RESID 193 (I): H 8.024 8.024 7.668 0.356 RESID 194 (D): HA 4.352 4.352 4.462 -0.110 RESID 194 (D): H 6.873 6.873 7.612 -0.739 RESID 195 (Q): HA 3.620 3.620 3.799 -0.179 RESID 195 (Q): H 7.575 7.575 8.100 -0.525 RESID 196 (T): HA 4.413 4.413 4.595 -0.182 RESID 196 (T): H 7.632 7.632 7.446 0.186 RESID 197 (T): HA 5.298 5.298 4.389 0.909 RESID 197 (T): H 8.056 8.056 8.453 -0.397 RESID 198 (T): HA 4.633 4.633 4.691 -0.058 RESID 198 (T): H 9.007 9.007 8.555 0.452 RESID 199 (W): HA 4.886 4.886 4.568 0.318 RESID 199 (W): H 8.518 8.518 8.752 -0.234 RESID 200 (Q): HA 4.017 4.017 4.534 -0.517 RESID 200 (Q): H 8.453 8.453 7.841 0.612 RESID 201 (D): HA 2.364 2.364 4.694 -2.330 RESID 201 (D): H 8.083 8.083 8.766 -0.683 RESID 202 (P): HA 3.786 3.786 4.234 -0.448 RESID 203 (R): HA 3.718 3.718 4.025 -0.307 RESID 203 (R): H 8.145 8.145 8.126 0.019 RESID 204 (G): HA 3.735 3.735 4.069 -0.334 RESID 204 (G): H 8.132 8.132 7.706 0.426 N HA C CA CB H RESID 172 (P): ----- -0.176 ----- ----- ----- ----- RESID 173 (L): ----- -0.586 ----- ----- ----- 0.935 RESID 174 (P): ----- -0.150 ----- ----- ----- ----- RESID 175 (A): ----- -0.477 ----- ----- ----- -0.212 RESID 176 (G): ----- ----- ----- ----- ----- -0.093 RESID 177 (W): ----- -0.135 ----- ----- ----- -0.032 RESID 178 (E): ----- -0.268 ----- ----- ----- 0.027 RESID 179 (M): ----- -0.908 ----- ----- ----- -0.012 RESID 180 (A): ----- -0.481 ----- ----- ----- -0.000 RESID 181 (K): ----- 0.860 ----- ----- ----- -0.494 RESID 182 (T): ----- -0.282 ----- ----- ----- 1.034 RESID 183 (S): ----- -0.264 ----- ----- ----- -0.365 RESID 184 (S): ----- 0.045 ----- ----- ----- 0.210 RESID 185 (G): ----- ----- ----- ----- ----- 0.105 RESID 186 (Q): ----- -0.372 ----- ----- ----- -0.312 RESID 187 (R): ----- -0.345 ----- ----- ----- 0.166 RESID 188 (Y): ----- -0.330 ----- ----- ----- 1.248 RESID 189 (F): ----- -0.812 ----- ----- ----- -0.061 RESID 190 (L): ----- -0.212 ----- ----- ----- 0.671 RESID 191 (N): ----- -0.647 ----- ----- ----- -0.732 RESID 192 (H): ----- -0.287 ----- ----- ----- 0.264 RESID 193 (I): ----- -0.347 ----- ----- ----- 0.356 RESID 194 (D): ----- -0.110 ----- ----- ----- -0.739 RESID 195 (Q): ----- -0.179 ----- ----- ----- -0.525 RESID 196 (T): ----- -0.182 ----- ----- ----- 0.186 RESID 197 (T): ----- 0.909 ----- ----- ----- -0.397 RESID 198 (T): ----- -0.058 ----- ----- ----- 0.452 RESID 199 (W): ----- 0.318 ----- ----- ----- -0.234 RESID 200 (Q): ----- -0.517 ----- ----- ----- 0.612 RESID 201 (D): ----- -2.330 ----- ----- ----- -0.683 RESID 202 (P): ----- -0.448 ----- ----- ----- ----- RESID 203 (R): ----- -0.307 ----- ----- ----- 0.019 RESID 204 (G): ----- -0.334 ----- ----- ----- 0.426 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.575 ppm Count: 36 Average Difference: 0.257 +/- 0.522 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 32 Average Difference: -0.009 +/- 0.532 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.040 -0.019 RESID 171 (V): H 7.178 7.178 8.178 -1.000 RESID 172 (P): HA 4.134 4.134 4.283 -0.149 RESID 173 (L): HA 4.008 4.008 4.612 -0.604 RESID 173 (L): H 8.380 8.380 7.740 0.640 RESID 174 (P): HA 4.270 4.270 4.511 -0.241 RESID 175 (A): HA 3.986 3.986 4.509 -0.523 RESID 175 (A): H 8.264 8.264 8.480 -0.216 RESID 176 (G): H 8.592 8.592 8.677 -0.085 RESID 177 (W): HA 5.507 5.507 5.693 -0.186 RESID 177 (W): H 7.519 7.519 7.557 -0.038 RESID 178 (E): HA 4.527 4.527 4.747 -0.220 RESID 178 (E): H 9.269 9.269 9.085 0.184 RESID 179 (M): HA 4.228 4.228 5.109 -0.881 RESID 179 (M): H 8.833 8.833 8.901 -0.068 RESID 180 (A): HA 4.150 4.150 4.691 -0.541 RESID 180 (A): H 8.195 8.195 8.428 -0.233 RESID 181 (K): HA 5.245 5.245 5.010 0.235 RESID 181 (K): H 7.878 7.878 8.182 -0.304 RESID 182 (T): HA 4.232 4.232 4.574 -0.342 RESID 182 (T): H 9.008 9.008 8.744 0.264 RESID 183 (S): HA 4.065 4.065 4.270 -0.205 RESID 183 (S): H 8.473 8.473 8.914 -0.441 RESID 184 (S): HA 4.405 4.405 4.380 0.025 RESID 184 (S): H 7.975 7.975 7.988 -0.013 RESID 185 (G): H 7.972 7.972 7.808 0.164 RESID 186 (Q): HA 4.221 4.221 4.500 -0.279 RESID 186 (Q): H 7.379 7.379 7.788 -0.409 RESID 187 (R): HA 4.239 4.239 4.432 -0.193 RESID 187 (R): H 8.775 8.775 8.619 0.156 RESID 188 (Y): HA 4.467 4.467 5.237 -0.770 RESID 188 (Y): H 8.452 8.452 7.477 0.975 RESID 189 (F): HA 5.102 5.102 5.834 -0.732 RESID 189 (F): H 8.695 8.695 9.226 -0.531 RESID 190 (L): HA 4.531 4.531 4.681 -0.150 RESID 190 (L): H 9.185 9.185 8.799 0.386 RESID 191 (N): HA 3.691 3.691 4.390 -0.699 RESID 191 (N): H 8.135 8.135 8.819 -0.684 RESID 192 (H): HA 4.076 4.076 4.344 -0.268 RESID 192 (H): H 8.502 8.502 8.205 0.297 RESID 193 (I): HA 3.611 3.611 3.874 -0.263 RESID 193 (I): H 8.024 8.024 7.442 0.582 RESID 194 (D): HA 4.352 4.352 4.436 -0.084 RESID 194 (D): H 6.873 6.873 7.737 -0.864 RESID 195 (Q): HA 3.620 3.620 3.815 -0.195 RESID 195 (Q): H 7.575 7.575 7.944 -0.369 RESID 196 (T): HA 4.413 4.413 4.584 -0.171 RESID 196 (T): H 7.632 7.632 7.673 -0.041 RESID 197 (T): HA 5.298 5.298 4.397 0.901 RESID 197 (T): H 8.056 8.056 8.339 -0.283 RESID 198 (T): HA 4.633 4.633 4.786 -0.153 RESID 198 (T): H 9.007 9.007 8.253 0.754 RESID 199 (W): HA 4.886 4.886 4.622 0.264 RESID 199 (W): H 8.518 8.518 8.628 -0.110 RESID 200 (Q): HA 4.017 4.017 4.434 -0.417 RESID 200 (Q): H 8.453 8.453 7.813 0.640 RESID 201 (D): HA 2.364 2.364 4.679 -2.315 RESID 201 (D): H 8.083 8.083 8.735 -0.652 RESID 202 (P): HA 3.786 3.786 4.201 -0.415 RESID 203 (R): HA 3.718 3.718 3.991 -0.273 RESID 203 (R): H 8.145 8.145 8.071 0.074 RESID 204 (G): HA 3.735 3.735 4.067 -0.332 RESID 204 (G): H 8.132 8.132 7.727 0.405 N HA C CA CB H RESID 172 (P): ----- -0.149 ----- ----- ----- ----- RESID 173 (L): ----- -0.604 ----- ----- ----- 0.640 RESID 174 (P): ----- -0.241 ----- ----- ----- ----- RESID 175 (A): ----- -0.523 ----- ----- ----- -0.216 RESID 176 (G): ----- ----- ----- ----- ----- -0.085 RESID 177 (W): ----- -0.186 ----- ----- ----- -0.038 RESID 178 (E): ----- -0.220 ----- ----- ----- 0.184 RESID 179 (M): ----- -0.881 ----- ----- ----- -0.068 RESID 180 (A): ----- -0.541 ----- ----- ----- -0.233 RESID 181 (K): ----- 0.235 ----- ----- ----- -0.304 RESID 182 (T): ----- -0.342 ----- ----- ----- 0.264 RESID 183 (S): ----- -0.205 ----- ----- ----- -0.441 RESID 184 (S): ----- 0.025 ----- ----- ----- -0.013 RESID 185 (G): ----- ----- ----- ----- ----- 0.164 RESID 186 (Q): ----- -0.279 ----- ----- ----- -0.409 RESID 187 (R): ----- -0.193 ----- ----- ----- 0.156 RESID 188 (Y): ----- -0.770 ----- ----- ----- 0.975 RESID 189 (F): ----- -0.732 ----- ----- ----- -0.531 RESID 190 (L): ----- -0.150 ----- ----- ----- 0.386 RESID 191 (N): ----- -0.699 ----- ----- ----- -0.684 RESID 192 (H): ----- -0.268 ----- ----- ----- 0.297 RESID 193 (I): ----- -0.263 ----- ----- ----- 0.582 RESID 194 (D): ----- -0.084 ----- ----- ----- -0.864 RESID 195 (Q): ----- -0.195 ----- ----- ----- -0.369 RESID 196 (T): ----- -0.171 ----- ----- ----- -0.041 RESID 197 (T): ----- 0.901 ----- ----- ----- -0.283 RESID 198 (T): ----- -0.153 ----- ----- ----- 0.754 RESID 199 (W): ----- 0.264 ----- ----- ----- -0.110 RESID 200 (Q): ----- -0.417 ----- ----- ----- 0.640 RESID 201 (D): ----- -2.315 ----- ----- ----- -0.652 RESID 202 (P): ----- -0.415 ----- ----- ----- ----- RESID 203 (R): ----- -0.273 ----- ----- ----- 0.074 RESID 204 (G): ----- -0.332 ----- ----- ----- 0.405 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 36 Average Difference: 0.277 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 32 Average Difference: 0.049 +/- 0.489 ppm