For BMRB entry 17540: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.034 -0.013 RESID 171 (V): H 7.178 7.178 8.091 -0.913 RESID 172 (P): HA 4.134 4.134 4.280 -0.146 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 4.508 -0.238 RESID 175 (A): HA 3.986 3.986 4.279 -0.293 RESID 175 (A): H 8.264 8.264 8.562 -0.298 RESID 176 (G): H 8.592 8.592 8.372 0.220 RESID 177 (W): HA 5.507 5.507 5.410 0.097 RESID 177 (W): H 7.519 7.519 7.394 0.125 RESID 178 (E): HA 4.527 4.527 4.668 -0.141 RESID 178 (E): H 9.269 9.269 8.068 1.201 RESID 179 (M): HA 4.228 4.228 4.583 -0.355 RESID 179 (M): H 8.833 8.833 8.549 0.284 RESID 180 (A): HA 4.150 4.150 4.516 -0.366 RESID 180 (A): H 8.195 8.195 8.495 -0.300 RESID 181 (K): HA 5.245 5.245 4.637 0.608 RESID 181 (K): H 7.878 7.878 8.311 -0.433 RESID 182 (T): HA 4.232 4.232 4.670 -0.438 RESID 182 (T): H 9.008 9.008 8.416 0.592 RESID 183 (S): HA 4.065 4.065 4.311 -0.246 RESID 183 (S): H 8.473 8.473 9.023 -0.550 RESID 184 (S): HA 4.405 4.405 4.505 -0.100 RESID 184 (S): H 7.975 7.975 7.812 0.163 RESID 185 (G): H 7.972 7.972 7.936 0.036 RESID 186 (Q): HA 4.221 4.221 4.765 -0.544 RESID 186 (Q): H 7.379 7.379 7.876 -0.497 RESID 187 (R): HA 4.239 4.239 4.541 -0.302 RESID 187 (R): H 8.775 8.775 8.901 -0.126 RESID 188 (Y): HA 4.467 4.467 4.197 0.270 RESID 188 (Y): H 8.452 8.452 7.567 0.885 RESID 189 (F): HA 5.102 5.102 4.857 0.245 RESID 189 (F): H 8.695 8.695 8.185 0.510 RESID 190 (L): HA 4.531 4.531 4.514 0.017 RESID 190 (L): H 9.185 9.185 7.794 1.391 RESID 191 (N): HA 3.691 3.691 4.679 -0.988 RESID 191 (N): H 8.135 8.135 8.720 -0.585 RESID 192 (H): HA 4.076 4.076 4.374 -0.298 RESID 192 (H): H 8.502 8.502 8.563 -0.061 RESID 193 (I): HA 3.611 3.611 4.011 -0.400 RESID 193 (I): H 8.024 8.024 8.000 0.024 RESID 194 (D): HA 4.352 4.352 4.618 -0.266 RESID 194 (D): H 6.873 6.873 7.822 -0.949 RESID 195 (Q): HA 3.620 3.620 3.927 -0.307 RESID 195 (Q): H 7.575 7.575 8.065 -0.490 RESID 196 (T): HA 4.413 4.413 4.606 -0.193 RESID 196 (T): H 7.632 7.632 7.429 0.203 RESID 197 (T): HA 5.298 5.298 4.869 0.429 RESID 197 (T): H 8.056 8.056 8.408 -0.352 RESID 198 (T): HA 4.633 4.633 4.745 -0.112 RESID 198 (T): H 9.007 9.007 8.877 0.130 RESID 199 (W): HA 4.886 4.886 4.622 0.264 RESID 199 (W): H 8.518 8.518 8.852 -0.334 RESID 200 (Q): HA 4.017 4.017 4.366 -0.349 RESID 200 (Q): H 8.453 8.453 7.619 0.834 RESID 201 (D): HA 2.364 2.364 4.727 -2.363 RESID 201 (D): H 8.083 8.083 8.662 -0.579 RESID 202 (P): HA 3.786 3.786 4.329 -0.543 RESID 203 (R): HA 3.718 3.718 4.329 -0.611 RESID 203 (R): H 8.145 8.145 8.247 -0.102 RESID 204 (K): HA 3.735 3.735 4.206 -0.471 RESID 204 (K): H 6.954 6.954 7.707 -0.753 N HA C CA CB H RESID 172 (P): ----- -0.146 ----- ----- ----- ----- RESID 173 (L): ----- -0.580 ----- ----- ----- 0.900 RESID 174 (P): ----- -0.238 ----- ----- ----- ----- RESID 175 (A): ----- -0.293 ----- ----- ----- -0.298 RESID 176 (G): ----- ----- ----- ----- ----- 0.220 RESID 177 (W): ----- 0.097 ----- ----- ----- 0.125 RESID 178 (E): ----- -0.141 ----- ----- ----- 1.201 RESID 179 (M): ----- -0.355 ----- ----- ----- 0.284 RESID 180 (A): ----- -0.366 ----- ----- ----- -0.300 RESID 181 (K): ----- 0.608 ----- ----- ----- -0.433 RESID 182 (T): ----- -0.438 ----- ----- ----- 0.592 RESID 183 (S): ----- -0.246 ----- ----- ----- -0.550 RESID 184 (S): ----- -0.100 ----- ----- ----- 0.163 RESID 185 (G): ----- ----- ----- ----- ----- 0.036 RESID 186 (Q): ----- -0.544 ----- ----- ----- -0.497 RESID 187 (R): ----- -0.302 ----- ----- ----- -0.126 RESID 188 (Y): ----- 0.270 ----- ----- ----- 0.885 RESID 189 (F): ----- 0.245 ----- ----- ----- 0.510 RESID 190 (L): ----- 0.017 ----- ----- ----- 1.391 RESID 191 (N): ----- -0.988 ----- ----- ----- -0.585 RESID 192 (H): ----- -0.298 ----- ----- ----- -0.061 RESID 193 (I): ----- -0.400 ----- ----- ----- 0.024 RESID 194 (D): ----- -0.266 ----- ----- ----- -0.949 RESID 195 (Q): ----- -0.307 ----- ----- ----- -0.490 RESID 196 (T): ----- -0.193 ----- ----- ----- 0.203 RESID 197 (T): ----- 0.429 ----- ----- ----- -0.352 RESID 198 (T): ----- -0.112 ----- ----- ----- 0.130 RESID 199 (W): ----- 0.264 ----- ----- ----- -0.334 RESID 200 (Q): ----- -0.349 ----- ----- ----- 0.834 RESID 201 (D): ----- -2.363 ----- ----- ----- -0.579 RESID 202 (P): ----- -0.543 ----- ----- ----- ----- RESID 203 (R): ----- -0.611 ----- ----- ----- -0.102 RESID 204 (K): ----- -0.471 ----- ----- ----- -0.753 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 34 Average Difference: 0.285 +/- 0.491 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: 0.593 ppm Count: 31 Average Difference: -0.006 +/- 0.603 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 3.956 0.065 RESID 171 (V): H 7.178 7.178 8.005 -0.827 RESID 172 (P): HA 4.134 4.134 4.250 -0.116 RESID 173 (L): HA 4.008 4.008 4.604 -0.596 RESID 173 (L): H 8.380 8.380 7.564 0.816 RESID 174 (P): HA 4.270 4.270 4.444 -0.174 RESID 175 (A): HA 3.986 3.986 4.407 -0.421 RESID 175 (A): H 8.264 8.264 8.505 -0.241 RESID 176 (G): H 8.592 8.592 8.565 0.027 RESID 177 (W): HA 5.507 5.507 5.773 -0.266 RESID 177 (W): H 7.519 7.519 7.636 -0.117 RESID 178 (E): HA 4.527 4.527 4.827 -0.300 RESID 178 (E): H 9.269 9.269 9.134 0.135 RESID 179 (M): HA 4.228 4.228 4.829 -0.601 RESID 179 (M): H 8.833 8.833 8.892 -0.059 RESID 180 (A): HA 4.150 4.150 4.414 -0.264 RESID 180 (A): H 8.195 8.195 8.427 -0.232 RESID 181 (K): HA 5.245 5.245 4.572 0.673 RESID 181 (K): H 7.878 7.878 8.265 -0.387 RESID 182 (T): HA 4.232 4.232 4.592 -0.360 RESID 182 (T): H 9.008 9.008 8.588 0.420 RESID 183 (S): HA 4.065 4.065 4.325 -0.260 RESID 183 (S): H 8.473 8.473 8.878 -0.405 RESID 184 (S): HA 4.405 4.405 4.409 -0.004 RESID 184 (S): H 7.975 7.975 7.864 0.111 RESID 185 (G): H 7.972 7.972 7.703 0.269 RESID 186 (Q): HA 4.221 4.221 4.740 -0.519 RESID 186 (Q): H 7.379 7.379 7.877 -0.498 RESID 187 (R): HA 4.239 4.239 5.108 -0.869 RESID 187 (R): H 8.775 8.775 8.836 -0.061 RESID 188 (Y): HA 4.467 4.467 4.449 0.018 RESID 188 (Y): H 8.452 8.452 7.939 0.513 RESID 189 (F): HA 5.102 5.102 5.499 -0.397 RESID 189 (F): H 8.695 8.695 8.825 -0.130 RESID 190 (L): HA 4.531 4.531 4.763 -0.232 RESID 190 (L): H 9.185 9.185 8.511 0.674 RESID 191 (N): HA 3.691 3.691 4.431 -0.740 RESID 191 (N): H 8.135 8.135 8.700 -0.565 RESID 192 (H): HA 4.076 4.076 4.639 -0.563 RESID 192 (H): H 8.502 8.502 8.637 -0.135 RESID 193 (I): HA 3.611 3.611 3.947 -0.336 RESID 193 (I): H 8.024 8.024 7.907 0.117 RESID 194 (D): HA 4.352 4.352 4.625 -0.273 RESID 194 (D): H 6.873 6.873 8.156 -1.283 RESID 195 (Q): HA 3.620 3.620 3.962 -0.342 RESID 195 (Q): H 7.575 7.575 8.157 -0.582 RESID 196 (T): HA 4.413 4.413 4.544 -0.131 RESID 196 (T): H 7.632 7.632 7.377 0.255 RESID 197 (T): HA 5.298 5.298 4.601 0.697 RESID 197 (T): H 8.056 8.056 8.352 -0.296 RESID 198 (T): HA 4.633 4.633 4.753 -0.120 RESID 198 (T): H 9.007 9.007 8.744 0.263 RESID 199 (W): HA 4.886 4.886 4.865 0.021 RESID 199 (W): H 8.518 8.518 8.747 -0.229 RESID 200 (Q): HA 4.017 4.017 4.598 -0.581 RESID 200 (Q): H 8.453 8.453 7.735 0.718 RESID 201 (D): HA 2.364 2.364 4.831 -2.467 RESID 201 (D): H 8.083 8.083 8.605 -0.522 RESID 202 (P): HA 3.786 3.786 4.292 -0.506 RESID 203 (R): HA 3.718 3.718 4.223 -0.505 RESID 203 (R): H 8.145 8.145 8.552 -0.407 RESID 204 (K): HA 3.735 3.735 4.264 -0.529 RESID 204 (K): H 6.954 6.954 7.950 -0.996 N HA C CA CB H RESID 172 (P): ----- -0.116 ----- ----- ----- ----- RESID 173 (L): ----- -0.596 ----- ----- ----- 0.816 RESID 174 (P): ----- -0.174 ----- ----- ----- ----- RESID 175 (A): ----- -0.421 ----- ----- ----- -0.241 RESID 176 (G): ----- ----- ----- ----- ----- 0.027 RESID 177 (W): ----- -0.266 ----- ----- ----- -0.117 RESID 178 (E): ----- -0.300 ----- ----- ----- 0.135 RESID 179 (M): ----- -0.601 ----- ----- ----- -0.059 RESID 180 (A): ----- -0.264 ----- ----- ----- -0.232 RESID 181 (K): ----- 0.673 ----- ----- ----- -0.387 RESID 182 (T): ----- -0.360 ----- ----- ----- 0.420 RESID 183 (S): ----- -0.260 ----- ----- ----- -0.405 RESID 184 (S): ----- -0.004 ----- ----- ----- 0.111 RESID 185 (G): ----- ----- ----- ----- ----- 0.269 RESID 186 (Q): ----- -0.519 ----- ----- ----- -0.498 RESID 187 (R): ----- -0.869 ----- ----- ----- -0.061 RESID 188 (Y): ----- 0.018 ----- ----- ----- 0.513 RESID 189 (F): ----- -0.397 ----- ----- ----- -0.130 RESID 190 (L): ----- -0.232 ----- ----- ----- 0.674 RESID 191 (N): ----- -0.740 ----- ----- ----- -0.565 RESID 192 (H): ----- -0.563 ----- ----- ----- -0.135 RESID 193 (I): ----- -0.336 ----- ----- ----- 0.117 RESID 194 (D): ----- -0.273 ----- ----- ----- -1.283 RESID 195 (Q): ----- -0.342 ----- ----- ----- -0.582 RESID 196 (T): ----- -0.131 ----- ----- ----- 0.255 RESID 197 (T): ----- 0.697 ----- ----- ----- -0.296 RESID 198 (T): ----- -0.120 ----- ----- ----- 0.263 RESID 199 (W): ----- 0.021 ----- ----- ----- -0.229 RESID 200 (Q): ----- -0.581 ----- ----- ----- 0.718 RESID 201 (D): ----- -2.467 ----- ----- ----- -0.522 RESID 202 (P): ----- -0.506 ----- ----- ----- ----- RESID 203 (R): ----- -0.505 ----- ----- ----- -0.407 RESID 204 (K): ----- -0.529 ----- ----- ----- -0.996 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.611 ppm Count: 34 Average Difference: 0.356 +/- 0.504 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: 31 Average Difference: 0.118 +/- 0.489 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.098 -0.077 RESID 171 (V): H 7.178 7.178 7.950 -0.772 RESID 172 (P): HA 4.134 4.134 4.308 -0.174 RESID 173 (L): HA 4.008 4.008 4.669 -0.661 RESID 173 (L): H 8.380 8.380 7.189 1.191 RESID 174 (P): HA 4.270 4.270 4.431 -0.161 RESID 175 (A): HA 3.986 3.986 4.401 -0.415 RESID 175 (A): H 8.264 8.264 8.510 -0.246 RESID 176 (G): H 8.592 8.592 8.465 0.127 RESID 177 (W): HA 5.507 5.507 5.781 -0.274 RESID 177 (W): H 7.519 7.519 7.658 -0.139 RESID 178 (E): HA 4.527 4.527 4.702 -0.175 RESID 178 (E): H 9.269 9.269 8.942 0.327 RESID 179 (M): HA 4.228 4.228 4.733 -0.505 RESID 179 (M): H 8.833 8.833 8.796 0.037 RESID 180 (A): HA 4.150 4.150 4.436 -0.286 RESID 180 (A): H 8.195 8.195 8.380 -0.185 RESID 181 (K): HA 5.245 5.245 5.078 0.167 RESID 181 (K): H 7.878 7.878 8.217 -0.339 RESID 182 (T): HA 4.232 4.232 4.665 -0.433 RESID 182 (T): H 9.008 9.008 8.554 0.454 RESID 183 (S): HA 4.065 4.065 4.284 -0.219 RESID 183 (S): H 8.473 8.473 8.863 -0.390 RESID 184 (S): HA 4.405 4.405 4.465 -0.060 RESID 184 (S): H 7.975 7.975 7.749 0.226 RESID 185 (G): H 7.972 7.972 7.967 0.005 RESID 186 (Q): HA 4.221 4.221 4.701 -0.480 RESID 186 (Q): H 7.379 7.379 7.753 -0.374 RESID 187 (R): HA 4.239 4.239 4.970 -0.731 RESID 187 (R): H 8.775 8.775 8.951 -0.176 RESID 188 (Y): HA 4.467 4.467 4.827 -0.360 RESID 188 (Y): H 8.452 8.452 7.451 1.001 RESID 189 (F): HA 5.102 5.102 5.413 -0.311 RESID 189 (F): H 8.695 8.695 8.797 -0.102 RESID 190 (L): HA 4.531 4.531 4.824 -0.293 RESID 190 (L): H 9.185 9.185 8.730 0.455 RESID 191 (N): HA 3.691 3.691 4.379 -0.688 RESID 191 (N): H 8.135 8.135 8.646 -0.511 RESID 192 (H): HA 4.076 4.076 4.386 -0.310 RESID 192 (H): H 8.502 8.502 8.988 -0.486 RESID 193 (I): HA 3.611 3.611 3.940 -0.329 RESID 193 (I): H 8.024 8.024 7.701 0.323 RESID 194 (D): HA 4.352 4.352 4.576 -0.224 RESID 194 (D): H 6.873 6.873 7.897 -1.024 RESID 195 (Q): HA 3.620 3.620 4.003 -0.383 RESID 195 (Q): H 7.575 7.575 8.165 -0.590 RESID 196 (T): HA 4.413 4.413 4.683 -0.270 RESID 196 (T): H 7.632 7.632 7.413 0.219 RESID 197 (T): HA 5.298 5.298 4.873 0.425 RESID 197 (T): H 8.056 8.056 8.429 -0.373 RESID 198 (T): HA 4.633 4.633 4.741 -0.108 RESID 198 (T): H 9.007 9.007 8.492 0.515 RESID 199 (W): HA 4.886 4.886 4.719 0.167 RESID 199 (W): H 8.518 8.518 8.698 -0.180 RESID 200 (Q): HA 4.017 4.017 4.418 -0.401 RESID 200 (Q): H 8.453 8.453 7.934 0.519 RESID 201 (D): HA 2.364 2.364 4.670 -2.306 RESID 201 (D): H 8.083 8.083 8.625 -0.542 RESID 202 (P): HA 3.786 3.786 4.275 -0.489 RESID 203 (R): HA 3.718 3.718 4.143 -0.425 RESID 203 (R): H 8.145 8.145 8.075 0.070 RESID 204 (K): HA 3.735 3.735 4.198 -0.463 RESID 204 (K): H 6.954 6.954 7.988 -1.034 N HA C CA CB H RESID 172 (P): ----- -0.174 ----- ----- ----- ----- RESID 173 (L): ----- -0.661 ----- ----- ----- 1.191 RESID 174 (P): ----- -0.161 ----- ----- ----- ----- RESID 175 (A): ----- -0.415 ----- ----- ----- -0.246 RESID 176 (G): ----- ----- ----- ----- ----- 0.127 RESID 177 (W): ----- -0.274 ----- ----- ----- -0.139 RESID 178 (E): ----- -0.175 ----- ----- ----- 0.327 RESID 179 (M): ----- -0.505 ----- ----- ----- 0.037 RESID 180 (A): ----- -0.286 ----- ----- ----- -0.185 RESID 181 (K): ----- 0.167 ----- ----- ----- -0.339 RESID 182 (T): ----- -0.433 ----- ----- ----- 0.454 RESID 183 (S): ----- -0.219 ----- ----- ----- -0.390 RESID 184 (S): ----- -0.060 ----- ----- ----- 0.226 RESID 185 (G): ----- ----- ----- ----- ----- 0.005 RESID 186 (Q): ----- -0.480 ----- ----- ----- -0.374 RESID 187 (R): ----- -0.731 ----- ----- ----- -0.176 RESID 188 (Y): ----- -0.360 ----- ----- ----- 1.001 RESID 189 (F): ----- -0.311 ----- ----- ----- -0.102 RESID 190 (L): ----- -0.293 ----- ----- ----- 0.455 RESID 191 (N): ----- -0.688 ----- ----- ----- -0.511 RESID 192 (H): ----- -0.310 ----- ----- ----- -0.486 RESID 193 (I): ----- -0.329 ----- ----- ----- 0.323 RESID 194 (D): ----- -0.224 ----- ----- ----- -1.024 RESID 195 (Q): ----- -0.383 ----- ----- ----- -0.590 RESID 196 (T): ----- -0.270 ----- ----- ----- 0.219 RESID 197 (T): ----- 0.425 ----- ----- ----- -0.373 RESID 198 (T): ----- -0.108 ----- ----- ----- 0.515 RESID 199 (W): ----- 0.167 ----- ----- ----- -0.180 RESID 200 (Q): ----- -0.401 ----- ----- ----- 0.519 RESID 201 (D): ----- -2.306 ----- ----- ----- -0.542 RESID 202 (P): ----- -0.489 ----- ----- ----- ----- RESID 203 (R): ----- -0.425 ----- ----- ----- 0.070 RESID 204 (K): ----- -0.463 ----- ----- ----- -1.034 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: 34 Average Difference: 0.363 +/- 0.426 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: 0.517 ppm Count: 31 Average Difference: 0.064 +/- 0.521 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 3.877 0.144 RESID 171 (V): H 7.178 7.178 7.957 -0.779 RESID 172 (P): HA 4.134 4.134 4.259 -0.125 RESID 173 (L): HA 4.008 4.008 4.562 -0.554 RESID 173 (L): H 8.380 8.380 7.110 1.270 RESID 174 (P): HA 4.270 4.270 4.426 -0.156 RESID 175 (A): HA 3.986 3.986 4.370 -0.384 RESID 175 (A): H 8.264 8.264 8.498 -0.234 RESID 176 (G): H 8.592 8.592 8.517 0.075 RESID 177 (W): HA 5.507 5.507 5.639 -0.132 RESID 177 (W): H 7.519 7.519 7.500 0.019 RESID 178 (E): HA 4.527 4.527 4.768 -0.241 RESID 178 (E): H 9.269 9.269 8.833 0.436 RESID 179 (M): HA 4.228 4.228 4.637 -0.409 RESID 179 (M): H 8.833 8.833 8.721 0.112 RESID 180 (A): HA 4.150 4.150 4.470 -0.320 RESID 180 (A): H 8.195 8.195 8.481 -0.286 RESID 181 (K): HA 5.245 5.245 4.713 0.532 RESID 181 (K): H 7.878 7.878 8.327 -0.449 RESID 182 (T): HA 4.232 4.232 4.635 -0.403 RESID 182 (T): H 9.008 9.008 8.935 0.073 RESID 183 (S): HA 4.065 4.065 4.474 -0.409 RESID 183 (S): H 8.473 8.473 8.821 -0.348 RESID 184 (S): HA 4.405 4.405 4.478 -0.073 RESID 184 (S): H 7.975 7.975 7.947 0.028 RESID 185 (G): H 7.972 7.972 7.642 0.330 RESID 186 (Q): HA 4.221 4.221 4.823 -0.602 RESID 186 (Q): H 7.379 7.379 7.796 -0.417 RESID 187 (R): HA 4.239 4.239 4.917 -0.678 RESID 187 (R): H 8.775 8.775 8.796 -0.021 RESID 188 (Y): HA 4.467 4.467 4.671 -0.204 RESID 188 (Y): H 8.452 8.452 7.991 0.461 RESID 189 (F): HA 5.102 5.102 5.285 -0.183 RESID 189 (F): H 8.695 8.695 8.404 0.291 RESID 190 (L): HA 4.531 4.531 4.641 -0.110 RESID 190 (L): H 9.185 9.185 8.421 0.764 RESID 191 (N): HA 3.691 3.691 4.112 -0.421 RESID 191 (N): H 8.135 8.135 8.556 -0.421 RESID 192 (H): HA 4.076 4.076 4.316 -0.240 RESID 192 (H): H 8.502 8.502 8.813 -0.311 RESID 193 (I): HA 3.611 3.611 4.164 -0.553 RESID 193 (I): H 8.024 8.024 7.671 0.353 RESID 194 (D): HA 4.352 4.352 4.579 -0.227 RESID 194 (D): H 6.873 6.873 7.372 -0.499 RESID 195 (Q): HA 3.620 3.620 3.917 -0.297 RESID 195 (Q): H 7.575 7.575 8.093 -0.518 RESID 196 (T): HA 4.413 4.413 4.550 -0.137 RESID 196 (T): H 7.632 7.632 7.332 0.300 RESID 197 (T): HA 5.298 5.298 4.456 0.842 RESID 197 (T): H 8.056 8.056 8.445 -0.389 RESID 198 (T): HA 4.633 4.633 4.738 -0.105 RESID 198 (T): H 9.007 9.007 8.090 0.917 RESID 199 (W): HA 4.886 4.886 4.780 0.106 RESID 199 (W): H 8.518 8.518 8.689 -0.171 RESID 200 (Q): HA 4.017 4.017 4.373 -0.356 RESID 200 (Q): H 8.453 8.453 7.720 0.733 RESID 201 (D): HA 2.364 2.364 4.699 -2.335 RESID 201 (D): H 8.083 8.083 8.468 -0.385 RESID 202 (P): HA 3.786 3.786 4.220 -0.434 RESID 203 (R): HA 3.718 3.718 4.276 -0.558 RESID 203 (R): H 8.145 8.145 8.307 -0.162 RESID 204 (K): HA 3.735 3.735 4.255 -0.520 RESID 204 (K): H 6.954 6.954 7.736 -0.782 N HA C CA CB H RESID 172 (P): ----- -0.125 ----- ----- ----- ----- RESID 173 (L): ----- -0.554 ----- ----- ----- 1.270 RESID 174 (P): ----- -0.156 ----- ----- ----- ----- RESID 175 (A): ----- -0.384 ----- ----- ----- -0.234 RESID 176 (G): ----- ----- ----- ----- ----- 0.075 RESID 177 (W): ----- -0.132 ----- ----- ----- 0.019 RESID 178 (E): ----- -0.241 ----- ----- ----- 0.436 RESID 179 (M): ----- -0.409 ----- ----- ----- 0.112 RESID 180 (A): ----- -0.320 ----- ----- ----- -0.286 RESID 181 (K): ----- 0.532 ----- ----- ----- -0.449 RESID 182 (T): ----- -0.403 ----- ----- ----- 0.073 RESID 183 (S): ----- -0.409 ----- ----- ----- -0.348 RESID 184 (S): ----- -0.073 ----- ----- ----- 0.028 RESID 185 (G): ----- ----- ----- ----- ----- 0.330 RESID 186 (Q): ----- -0.602 ----- ----- ----- -0.417 RESID 187 (R): ----- -0.678 ----- ----- ----- -0.021 RESID 188 (Y): ----- -0.204 ----- ----- ----- 0.461 RESID 189 (F): ----- -0.183 ----- ----- ----- 0.291 RESID 190 (L): ----- -0.110 ----- ----- ----- 0.764 RESID 191 (N): ----- -0.421 ----- ----- ----- -0.421 RESID 192 (H): ----- -0.240 ----- ----- ----- -0.311 RESID 193 (I): ----- -0.553 ----- ----- ----- 0.353 RESID 194 (D): ----- -0.227 ----- ----- ----- -0.499 RESID 195 (Q): ----- -0.297 ----- ----- ----- -0.518 RESID 196 (T): ----- -0.137 ----- ----- ----- 0.300 RESID 197 (T): ----- 0.842 ----- ----- ----- -0.389 RESID 198 (T): ----- -0.105 ----- ----- ----- 0.917 RESID 199 (W): ----- 0.106 ----- ----- ----- -0.171 RESID 200 (Q): ----- -0.356 ----- ----- ----- 0.733 RESID 201 (D): ----- -2.335 ----- ----- ----- -0.385 RESID 202 (P): ----- -0.434 ----- ----- ----- ----- RESID 203 (R): ----- -0.558 ----- ----- ----- -0.162 RESID 204 (K): ----- -0.520 ----- ----- ----- -0.782 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: 34 Average Difference: 0.314 +/- 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: 0.489 ppm Count: 31 Average Difference: 0.000 +/- 0.497 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 3.980 0.041 RESID 171 (V): H 7.178 7.178 8.027 -0.849 RESID 172 (P): HA 4.134 4.134 4.297 -0.163 RESID 173 (L): HA 4.008 4.008 4.624 -0.616 RESID 173 (L): H 8.380 8.380 7.245 1.135 RESID 174 (P): HA 4.270 4.270 4.490 -0.220 RESID 175 (A): HA 3.986 3.986 4.383 -0.397 RESID 175 (A): H 8.264 8.264 8.384 -0.120 RESID 176 (G): H 8.592 8.592 8.405 0.187 RESID 177 (W): HA 5.507 5.507 5.674 -0.167 RESID 177 (W): H 7.519 7.519 7.520 -0.001 RESID 178 (E): HA 4.527 4.527 4.650 -0.123 RESID 178 (E): H 9.269 9.269 8.968 0.301 RESID 179 (M): HA 4.228 4.228 4.751 -0.523 RESID 179 (M): H 8.833 8.833 8.858 -0.025 RESID 180 (A): HA 4.150 4.150 4.394 -0.244 RESID 180 (A): H 8.195 8.195 8.320 -0.125 RESID 181 (K): HA 5.245 5.245 4.798 0.447 RESID 181 (K): H 7.878 7.878 8.180 -0.302 RESID 182 (T): HA 4.232 4.232 4.782 -0.550 RESID 182 (T): H 9.008 9.008 8.685 0.323 RESID 183 (S): HA 4.065 4.065 4.326 -0.261 RESID 183 (S): H 8.473 8.473 8.789 -0.316 RESID 184 (S): HA 4.405 4.405 4.463 -0.058 RESID 184 (S): H 7.975 7.975 7.834 0.141 RESID 185 (G): H 7.972 7.972 8.048 -0.076 RESID 186 (Q): HA 4.221 4.221 4.739 -0.518 RESID 186 (Q): H 7.379 7.379 7.860 -0.481 RESID 187 (R): HA 4.239 4.239 4.951 -0.712 RESID 187 (R): H 8.775 8.775 8.895 -0.120 RESID 188 (Y): HA 4.467 4.467 4.520 -0.053 RESID 188 (Y): H 8.452 8.452 7.569 0.883 RESID 189 (F): HA 5.102 5.102 5.331 -0.229 RESID 189 (F): H 8.695 8.695 8.452 0.243 RESID 190 (L): HA 4.531 4.531 4.808 -0.277 RESID 190 (L): H 9.185 9.185 8.832 0.353 RESID 191 (N): HA 3.691 3.691 4.426 -0.735 RESID 191 (N): H 8.135 8.135 8.606 -0.471 RESID 192 (H): HA 4.076 4.076 4.508 -0.432 RESID 192 (H): H 8.502 8.502 8.627 -0.125 RESID 193 (I): HA 3.611 3.611 3.955 -0.344 RESID 193 (I): H 8.024 8.024 7.807 0.217 RESID 194 (D): HA 4.352 4.352 4.563 -0.211 RESID 194 (D): H 6.873 6.873 8.095 -1.222 RESID 195 (Q): HA 3.620 3.620 4.001 -0.381 RESID 195 (Q): H 7.575 7.575 8.161 -0.586 RESID 196 (T): HA 4.413 4.413 4.512 -0.099 RESID 196 (T): H 7.632 7.632 7.428 0.204 RESID 197 (T): HA 5.298 5.298 4.459 0.839 RESID 197 (T): H 8.056 8.056 8.410 -0.354 RESID 198 (T): HA 4.633 4.633 4.746 -0.113 RESID 198 (T): H 9.007 9.007 8.207 0.800 RESID 199 (W): HA 4.886 4.886 4.815 0.071 RESID 199 (W): H 8.518 8.518 8.688 -0.170 RESID 200 (Q): HA 4.017 4.017 4.473 -0.456 RESID 200 (Q): H 8.453 8.453 7.652 0.801 RESID 201 (D): HA 2.364 2.364 4.895 -2.531 RESID 201 (D): H 8.083 8.083 8.581 -0.498 RESID 202 (P): HA 3.786 3.786 4.451 -0.665 RESID 203 (R): HA 3.718 3.718 4.200 -0.482 RESID 203 (R): H 8.145 8.145 7.870 0.275 RESID 204 (K): HA 3.735 3.735 4.100 -0.365 RESID 204 (K): H 6.954 6.954 7.997 -1.043 N HA C CA CB H RESID 172 (P): ----- -0.163 ----- ----- ----- ----- RESID 173 (L): ----- -0.616 ----- ----- ----- 1.135 RESID 174 (P): ----- -0.220 ----- ----- ----- ----- RESID 175 (A): ----- -0.397 ----- ----- ----- -0.120 RESID 176 (G): ----- ----- ----- ----- ----- 0.187 RESID 177 (W): ----- -0.167 ----- ----- ----- -0.001 RESID 178 (E): ----- -0.123 ----- ----- ----- 0.301 RESID 179 (M): ----- -0.523 ----- ----- ----- -0.025 RESID 180 (A): ----- -0.244 ----- ----- ----- -0.125 RESID 181 (K): ----- 0.447 ----- ----- ----- -0.302 RESID 182 (T): ----- -0.550 ----- ----- ----- 0.323 RESID 183 (S): ----- -0.261 ----- ----- ----- -0.316 RESID 184 (S): ----- -0.058 ----- ----- ----- 0.141 RESID 185 (G): ----- ----- ----- ----- ----- -0.076 RESID 186 (Q): ----- -0.518 ----- ----- ----- -0.481 RESID 187 (R): ----- -0.712 ----- ----- ----- -0.120 RESID 188 (Y): ----- -0.053 ----- ----- ----- 0.883 RESID 189 (F): ----- -0.229 ----- ----- ----- 0.243 RESID 190 (L): ----- -0.277 ----- ----- ----- 0.353 RESID 191 (N): ----- -0.735 ----- ----- ----- -0.471 RESID 192 (H): ----- -0.432 ----- ----- ----- -0.125 RESID 193 (I): ----- -0.344 ----- ----- ----- 0.217 RESID 194 (D): ----- -0.211 ----- ----- ----- -1.222 RESID 195 (Q): ----- -0.381 ----- ----- ----- -0.586 RESID 196 (T): ----- -0.099 ----- ----- ----- 0.204 RESID 197 (T): ----- 0.839 ----- ----- ----- -0.354 RESID 198 (T): ----- -0.113 ----- ----- ----- 0.800 RESID 199 (W): ----- 0.071 ----- ----- ----- -0.170 RESID 200 (Q): ----- -0.456 ----- ----- ----- 0.801 RESID 201 (D): ----- -2.531 ----- ----- ----- -0.498 RESID 202 (P): ----- -0.665 ----- ----- ----- ----- RESID 203 (R): ----- -0.482 ----- ----- ----- 0.275 RESID 204 (K): ----- -0.365 ----- ----- ----- -1.043 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.599 ppm Count: 34 Average Difference: 0.338 +/- 0.502 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: 0.530 ppm Count: 31 Average Difference: 0.033 +/- 0.538 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.358 -0.337 RESID 171 (V): H 7.178 7.178 7.977 -0.799 RESID 172 (P): HA 4.134 4.134 4.242 -0.108 RESID 173 (L): HA 4.008 4.008 4.624 -0.616 RESID 173 (L): H 8.380 8.380 7.921 0.459 RESID 174 (P): HA 4.270 4.270 4.457 -0.187 RESID 175 (A): HA 3.986 3.986 4.591 -0.605 RESID 175 (A): H 8.264 8.264 8.430 -0.166 RESID 176 (G): H 8.592 8.592 8.568 0.024 RESID 177 (W): HA 5.507 5.507 5.446 0.061 RESID 177 (W): H 7.519 7.519 7.657 -0.138 RESID 178 (E): HA 4.527 4.527 4.754 -0.227 RESID 178 (E): H 9.269 9.269 9.075 0.194 RESID 179 (M): HA 4.228 4.228 3.201 1.027 RESID 179 (M): H 8.833 8.833 8.587 0.246 RESID 180 (A): HA 4.150 4.150 4.183 -0.033 RESID 180 (A): H 8.195 8.195 8.007 0.188 RESID 181 (K): HA 5.245 5.245 4.450 0.795 RESID 181 (K): H 7.878 7.878 7.822 0.056 RESID 182 (T): HA 4.232 4.232 4.499 -0.267 RESID 182 (T): H 9.008 9.008 8.643 0.365 RESID 183 (S): HA 4.065 4.065 4.277 -0.212 RESID 183 (S): H 8.473 8.473 9.104 -0.631 RESID 184 (S): HA 4.405 4.405 4.470 -0.065 RESID 184 (S): H 7.975 7.975 8.044 -0.069 RESID 185 (G): H 7.972 7.972 7.925 0.047 RESID 186 (Q): HA 4.221 4.221 4.809 -0.588 RESID 186 (Q): H 7.379 7.379 7.790 -0.411 RESID 187 (R): HA 4.239 4.239 5.194 -0.955 RESID 187 (R): H 8.775 8.775 8.900 -0.125 RESID 188 (Y): HA 4.467 4.467 4.972 -0.505 RESID 188 (Y): H 8.452 8.452 7.632 0.820 RESID 189 (F): HA 5.102 5.102 5.244 -0.142 RESID 189 (F): H 8.695 8.695 9.151 -0.456 RESID 190 (L): HA 4.531 4.531 4.728 -0.197 RESID 190 (L): H 9.185 9.185 8.628 0.557 RESID 191 (N): HA 3.691 3.691 4.086 -0.395 RESID 191 (N): H 8.135 8.135 8.703 -0.568 RESID 192 (H): HA 4.076 4.076 4.397 -0.321 RESID 192 (H): H 8.502 8.502 8.176 0.326 RESID 193 (I): HA 3.611 3.611 3.975 -0.364 RESID 193 (I): H 8.024 8.024 7.757 0.267 RESID 194 (D): HA 4.352 4.352 4.577 -0.225 RESID 194 (D): H 6.873 6.873 8.062 -1.189 RESID 195 (Q): HA 3.620 3.620 3.973 -0.353 RESID 195 (Q): H 7.575 7.575 8.206 -0.631 RESID 196 (T): HA 4.413 4.413 4.505 -0.092 RESID 196 (T): H 7.632 7.632 7.331 0.301 RESID 197 (T): HA 5.298 5.298 4.533 0.765 RESID 197 (T): H 8.056 8.056 8.403 -0.347 RESID 198 (T): HA 4.633 4.633 4.768 -0.135 RESID 198 (T): H 9.007 9.007 8.255 0.752 RESID 199 (W): HA 4.886 4.886 4.874 0.012 RESID 199 (W): H 8.518 8.518 8.662 -0.144 RESID 200 (Q): HA 4.017 4.017 4.410 -0.393 RESID 200 (Q): H 8.453 8.453 7.779 0.674 RESID 201 (D): HA 2.364 2.364 4.175 -1.811 RESID 201 (D): H 8.083 8.083 8.503 -0.420 RESID 202 (P): HA 3.786 3.786 4.122 -0.336 RESID 203 (R): HA 3.718 3.718 4.131 -0.413 RESID 203 (R): H 8.145 8.145 7.592 0.553 RESID 204 (K): HA 3.735 3.735 4.327 -0.592 RESID 204 (K): H 6.954 6.954 7.927 -0.973 N HA C CA CB H RESID 172 (P): ----- -0.108 ----- ----- ----- ----- RESID 173 (L): ----- -0.616 ----- ----- ----- 0.459 RESID 174 (P): ----- -0.187 ----- ----- ----- ----- RESID 175 (A): ----- -0.605 ----- ----- ----- -0.166 RESID 176 (G): ----- ----- ----- ----- ----- 0.024 RESID 177 (W): ----- 0.061 ----- ----- ----- -0.138 RESID 178 (E): ----- -0.227 ----- ----- ----- 0.194 RESID 179 (M): ----- 1.027 ----- ----- ----- 0.246 RESID 180 (A): ----- -0.033 ----- ----- ----- 0.188 RESID 181 (K): ----- 0.795 ----- ----- ----- 0.056 RESID 182 (T): ----- -0.267 ----- ----- ----- 0.365 RESID 183 (S): ----- -0.212 ----- ----- ----- -0.631 RESID 184 (S): ----- -0.065 ----- ----- ----- -0.069 RESID 185 (G): ----- ----- ----- ----- ----- 0.047 RESID 186 (Q): ----- -0.588 ----- ----- ----- -0.411 RESID 187 (R): ----- -0.955 ----- ----- ----- -0.125 RESID 188 (Y): ----- -0.505 ----- ----- ----- 0.820 RESID 189 (F): ----- -0.142 ----- ----- ----- -0.456 RESID 190 (L): ----- -0.197 ----- ----- ----- 0.557 RESID 191 (N): ----- -0.395 ----- ----- ----- -0.568 RESID 192 (H): ----- -0.321 ----- ----- ----- 0.326 RESID 193 (I): ----- -0.364 ----- ----- ----- 0.267 RESID 194 (D): ----- -0.225 ----- ----- ----- -1.189 RESID 195 (Q): ----- -0.353 ----- ----- ----- -0.631 RESID 196 (T): ----- -0.092 ----- ----- ----- 0.301 RESID 197 (T): ----- 0.765 ----- ----- ----- -0.347 RESID 198 (T): ----- -0.135 ----- ----- ----- 0.752 RESID 199 (W): ----- 0.012 ----- ----- ----- -0.144 RESID 200 (Q): ----- -0.393 ----- ----- ----- 0.674 RESID 201 (D): ----- -1.811 ----- ----- ----- -0.420 RESID 202 (P): ----- -0.336 ----- ----- ----- ----- RESID 203 (R): ----- -0.413 ----- ----- ----- 0.553 RESID 204 (K): ----- -0.592 ----- ----- ----- -0.973 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: 34 Average Difference: 0.257 +/- 0.486 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: 0.506 ppm Count: 31 Average Difference: 0.040 +/- 0.513 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.058 -0.037 RESID 171 (V): H 7.178 7.178 8.176 -0.998 RESID 172 (P): HA 4.134 4.134 4.360 -0.226 RESID 173 (L): HA 4.008 4.008 4.607 -0.599 RESID 173 (L): H 8.380 8.380 7.253 1.127 RESID 174 (P): HA 4.270 4.270 4.342 -0.072 RESID 175 (A): HA 3.986 3.986 4.358 -0.372 RESID 175 (A): H 8.264 8.264 8.513 -0.249 RESID 176 (G): H 8.592 8.592 8.488 0.104 RESID 177 (W): HA 5.507 5.507 5.853 -0.346 RESID 177 (W): H 7.519 7.519 7.743 -0.224 RESID 178 (E): HA 4.527 4.527 4.744 -0.217 RESID 178 (E): H 9.269 9.269 9.143 0.126 RESID 179 (M): HA 4.228 4.228 4.794 -0.566 RESID 179 (M): H 8.833 8.833 8.687 0.146 RESID 180 (A): HA 4.150 4.150 4.413 -0.263 RESID 180 (A): H 8.195 8.195 8.415 -0.220 RESID 181 (K): HA 5.245 5.245 5.057 0.188 RESID 181 (K): H 7.878 7.878 8.231 -0.353 RESID 182 (T): HA 4.232 4.232 4.646 -0.414 RESID 182 (T): H 9.008 9.008 8.968 0.040 RESID 183 (S): HA 4.065 4.065 4.315 -0.250 RESID 183 (S): H 8.473 8.473 8.928 -0.456 RESID 184 (S): HA 4.405 4.405 4.489 -0.084 RESID 184 (S): H 7.975 7.975 7.898 0.077 RESID 185 (G): H 7.972 7.972 8.085 -0.113 RESID 186 (Q): HA 4.221 4.221 4.740 -0.519 RESID 186 (Q): H 7.379 7.379 7.937 -0.558 RESID 187 (R): HA 4.239 4.239 5.029 -0.790 RESID 187 (R): H 8.775 8.775 8.700 0.075 RESID 188 (Y): HA 4.467 4.467 4.589 -0.122 RESID 188 (Y): H 8.452 8.452 7.853 0.599 RESID 189 (F): HA 5.102 5.102 5.552 -0.450 RESID 189 (F): H 8.695 8.695 8.778 -0.083 RESID 190 (L): HA 4.531 4.531 4.818 -0.287 RESID 190 (L): H 9.185 9.185 8.211 0.974 RESID 191 (N): HA 3.691 3.691 4.550 -0.859 RESID 191 (N): H 8.135 8.135 8.602 -0.467 RESID 192 (H): HA 4.076 4.076 4.336 -0.260 RESID 192 (H): H 8.502 8.502 9.018 -0.516 RESID 193 (I): HA 3.611 3.611 4.009 -0.398 RESID 193 (I): H 8.024 8.024 7.980 0.044 RESID 194 (D): HA 4.352 4.352 4.640 -0.288 RESID 194 (D): H 6.873 6.873 7.850 -0.977 RESID 195 (Q): HA 3.620 3.620 3.882 -0.262 RESID 195 (Q): H 7.575 7.575 8.197 -0.622 RESID 196 (T): HA 4.413 4.413 4.570 -0.157 RESID 196 (T): H 7.632 7.632 7.270 0.362 RESID 197 (T): HA 5.298 5.298 4.521 0.777 RESID 197 (T): H 8.056 8.056 8.401 -0.345 RESID 198 (T): HA 4.633 4.633 4.740 -0.107 RESID 198 (T): H 9.007 9.007 8.685 0.322 RESID 199 (W): HA 4.886 4.886 4.591 0.295 RESID 199 (W): H 8.518 8.518 8.931 -0.413 RESID 200 (Q): HA 4.017 4.017 4.404 -0.387 RESID 200 (Q): H 8.453 8.453 7.894 0.559 RESID 201 (D): HA 2.364 2.364 4.768 -2.404 RESID 201 (D): H 8.083 8.083 8.583 -0.500 RESID 202 (P): HA 3.786 3.786 4.324 -0.538 RESID 203 (R): HA 3.718 3.718 4.333 -0.616 RESID 203 (R): H 8.145 8.145 7.998 0.147 RESID 204 (K): HA 3.735 3.735 4.334 -0.599 RESID 204 (K): H 6.954 6.954 7.800 -0.846 N HA C CA CB H RESID 172 (P): ----- -0.226 ----- ----- ----- ----- RESID 173 (L): ----- -0.599 ----- ----- ----- 1.127 RESID 174 (P): ----- -0.072 ----- ----- ----- ----- RESID 175 (A): ----- -0.372 ----- ----- ----- -0.249 RESID 176 (G): ----- ----- ----- ----- ----- 0.104 RESID 177 (W): ----- -0.346 ----- ----- ----- -0.224 RESID 178 (E): ----- -0.217 ----- ----- ----- 0.126 RESID 179 (M): ----- -0.566 ----- ----- ----- 0.146 RESID 180 (A): ----- -0.263 ----- ----- ----- -0.220 RESID 181 (K): ----- 0.188 ----- ----- ----- -0.353 RESID 182 (T): ----- -0.414 ----- ----- ----- 0.040 RESID 183 (S): ----- -0.250 ----- ----- ----- -0.456 RESID 184 (S): ----- -0.084 ----- ----- ----- 0.077 RESID 185 (G): ----- ----- ----- ----- ----- -0.113 RESID 186 (Q): ----- -0.519 ----- ----- ----- -0.558 RESID 187 (R): ----- -0.790 ----- ----- ----- 0.075 RESID 188 (Y): ----- -0.122 ----- ----- ----- 0.599 RESID 189 (F): ----- -0.450 ----- ----- ----- -0.083 RESID 190 (L): ----- -0.287 ----- ----- ----- 0.974 RESID 191 (N): ----- -0.859 ----- ----- ----- -0.467 RESID 192 (H): ----- -0.260 ----- ----- ----- -0.516 RESID 193 (I): ----- -0.398 ----- ----- ----- 0.044 RESID 194 (D): ----- -0.288 ----- ----- ----- -0.977 RESID 195 (Q): ----- -0.262 ----- ----- ----- -0.622 RESID 196 (T): ----- -0.157 ----- ----- ----- 0.362 RESID 197 (T): ----- 0.777 ----- ----- ----- -0.345 RESID 198 (T): ----- -0.107 ----- ----- ----- 0.322 RESID 199 (W): ----- 0.295 ----- ----- ----- -0.413 RESID 200 (Q): ----- -0.387 ----- ----- ----- 0.559 RESID 201 (D): ----- -2.404 ----- ----- ----- -0.500 RESID 202 (P): ----- -0.538 ----- ----- ----- ----- RESID 203 (R): ----- -0.616 ----- ----- ----- 0.147 RESID 204 (K): ----- -0.599 ----- ----- ----- -0.846 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.598 ppm Count: 34 Average Difference: 0.363 +/- 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: 0.511 ppm Count: 31 Average Difference: 0.104 +/- 0.509 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.102 -0.081 RESID 171 (V): H 7.178 7.178 8.094 -0.916 RESID 172 (P): HA 4.134 4.134 4.265 -0.131 RESID 173 (L): HA 4.008 4.008 4.569 -0.561 RESID 173 (L): H 8.380 8.380 7.607 0.773 RESID 174 (P): HA 4.270 4.270 4.664 -0.394 RESID 175 (A): HA 3.986 3.986 4.320 -0.334 RESID 175 (A): H 8.264 8.264 8.540 -0.276 RESID 176 (G): H 8.592 8.592 8.500 0.092 RESID 177 (W): HA 5.507 5.507 5.579 -0.072 RESID 177 (W): H 7.519 7.519 7.445 0.074 RESID 178 (E): HA 4.527 4.527 4.517 0.010 RESID 178 (E): H 9.269 9.269 8.900 0.368 RESID 179 (M): HA 4.228 4.228 4.568 -0.340 RESID 179 (M): H 8.833 8.833 8.673 0.160 RESID 180 (A): HA 4.150 4.150 4.441 -0.291 RESID 180 (A): H 8.195 8.195 8.395 -0.200 RESID 181 (K): HA 5.245 5.245 4.604 0.641 RESID 181 (K): H 7.878 7.878 8.366 -0.488 RESID 182 (T): HA 4.232 4.232 4.641 -0.409 RESID 182 (T): H 9.008 9.008 8.491 0.517 RESID 183 (S): HA 4.065 4.065 4.264 -0.199 RESID 183 (S): H 8.473 8.473 9.110 -0.637 RESID 184 (S): HA 4.405 4.405 4.455 -0.050 RESID 184 (S): H 7.975 7.975 7.985 -0.010 RESID 185 (G): H 7.972 7.972 8.007 -0.035 RESID 186 (Q): HA 4.221 4.221 4.740 -0.519 RESID 186 (Q): H 7.379 7.379 7.992 -0.613 RESID 187 (R): HA 4.239 4.239 5.103 -0.864 RESID 187 (R): H 8.775 8.775 8.784 -0.009 RESID 188 (Y): HA 4.467 4.467 4.483 -0.016 RESID 188 (Y): H 8.452 8.452 7.691 0.761 RESID 189 (F): HA 5.102 5.102 5.223 -0.121 RESID 189 (F): H 8.695 8.695 8.102 0.593 RESID 190 (L): HA 4.531 4.531 4.577 -0.046 RESID 190 (L): H 9.185 9.185 8.927 0.258 RESID 191 (N): HA 3.691 3.691 4.313 -0.622 RESID 191 (N): H 8.135 8.135 8.681 -0.546 RESID 192 (H): HA 4.076 4.076 4.531 -0.455 RESID 192 (H): H 8.502 8.502 8.398 0.104 RESID 193 (I): HA 3.611 3.611 4.086 -0.475 RESID 193 (I): H 8.024 8.024 7.626 0.398 RESID 194 (D): HA 4.352 4.352 4.644 -0.292 RESID 194 (D): H 6.873 6.873 7.766 -0.893 RESID 195 (Q): HA 3.620 3.620 4.004 -0.384 RESID 195 (Q): H 7.575 7.575 8.359 -0.784 RESID 196 (T): HA 4.413 4.413 4.537 -0.124 RESID 196 (T): H 7.632 7.632 7.498 0.134 RESID 197 (T): HA 5.298 5.298 4.509 0.789 RESID 197 (T): H 8.056 8.056 8.314 -0.258 RESID 198 (T): HA 4.633 4.633 4.746 -0.113 RESID 198 (T): H 9.007 9.007 8.131 0.876 RESID 199 (W): HA 4.886 4.886 4.677 0.209 RESID 199 (W): H 8.518 8.518 8.699 -0.181 RESID 200 (Q): HA 4.017 4.017 4.416 -0.399 RESID 200 (Q): H 8.453 8.453 7.711 0.742 RESID 201 (D): HA 2.364 2.364 4.839 -2.475 RESID 201 (D): H 8.083 8.083 8.616 -0.533 RESID 202 (P): HA 3.786 3.786 4.318 -0.532 RESID 203 (R): HA 3.718 3.718 4.199 -0.481 RESID 203 (R): H 8.145 8.145 7.990 0.155 RESID 204 (K): HA 3.735 3.735 4.186 -0.451 RESID 204 (K): H 6.954 6.954 7.674 -0.720 N HA C CA CB H RESID 172 (P): ----- -0.131 ----- ----- ----- ----- RESID 173 (L): ----- -0.561 ----- ----- ----- 0.773 RESID 174 (P): ----- -0.394 ----- ----- ----- ----- RESID 175 (A): ----- -0.334 ----- ----- ----- -0.276 RESID 176 (G): ----- ----- ----- ----- ----- 0.092 RESID 177 (W): ----- -0.072 ----- ----- ----- 0.074 RESID 178 (E): ----- 0.010 ----- ----- ----- 0.368 RESID 179 (M): ----- -0.340 ----- ----- ----- 0.160 RESID 180 (A): ----- -0.291 ----- ----- ----- -0.200 RESID 181 (K): ----- 0.641 ----- ----- ----- -0.488 RESID 182 (T): ----- -0.409 ----- ----- ----- 0.517 RESID 183 (S): ----- -0.199 ----- ----- ----- -0.637 RESID 184 (S): ----- -0.050 ----- ----- ----- -0.010 RESID 185 (G): ----- ----- ----- ----- ----- -0.035 RESID 186 (Q): ----- -0.519 ----- ----- ----- -0.613 RESID 187 (R): ----- -0.864 ----- ----- ----- -0.009 RESID 188 (Y): ----- -0.016 ----- ----- ----- 0.761 RESID 189 (F): ----- -0.121 ----- ----- ----- 0.593 RESID 190 (L): ----- -0.046 ----- ----- ----- 0.258 RESID 191 (N): ----- -0.622 ----- ----- ----- -0.546 RESID 192 (H): ----- -0.455 ----- ----- ----- 0.104 RESID 193 (I): ----- -0.475 ----- ----- ----- 0.398 RESID 194 (D): ----- -0.292 ----- ----- ----- -0.893 RESID 195 (Q): ----- -0.384 ----- ----- ----- -0.784 RESID 196 (T): ----- -0.124 ----- ----- ----- 0.134 RESID 197 (T): ----- 0.789 ----- ----- ----- -0.258 RESID 198 (T): ----- -0.113 ----- ----- ----- 0.876 RESID 199 (W): ----- 0.209 ----- ----- ----- -0.181 RESID 200 (Q): ----- -0.399 ----- ----- ----- 0.742 RESID 201 (D): ----- -2.475 ----- ----- ----- -0.533 RESID 202 (P): ----- -0.532 ----- ----- ----- ----- RESID 203 (R): ----- -0.481 ----- ----- ----- 0.155 RESID 204 (K): ----- -0.451 ----- ----- ----- -0.720 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 34 Average Difference: 0.309 +/- 0.506 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: 0.513 ppm Count: 31 Average Difference: 0.035 +/- 0.520 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.004 0.017 RESID 171 (V): H 7.178 7.178 7.997 -0.819 RESID 172 (P): HA 4.134 4.134 4.205 -0.071 RESID 173 (L): HA 4.008 4.008 4.494 -0.486 RESID 173 (L): H 8.380 8.380 7.506 0.874 RESID 174 (P): HA 4.270 4.270 4.657 -0.387 RESID 175 (A): HA 3.986 3.986 4.318 -0.332 RESID 175 (A): H 8.264 8.264 8.678 -0.414 RESID 176 (G): H 8.592 8.592 8.623 -0.031 RESID 177 (W): HA 5.507 5.507 5.662 -0.155 RESID 177 (W): H 7.519 7.519 7.494 0.025 RESID 178 (E): HA 4.527 4.527 4.690 -0.163 RESID 178 (E): H 9.269 9.269 8.598 0.671 RESID 179 (M): HA 4.228 4.228 4.740 -0.512 RESID 179 (M): H 8.833 8.833 8.687 0.146 RESID 180 (A): HA 4.150 4.150 4.453 -0.303 RESID 180 (A): H 8.195 8.195 8.391 -0.196 RESID 181 (K): HA 5.245 5.245 4.850 0.395 RESID 181 (K): H 7.878 7.878 8.379 -0.501 RESID 182 (T): HA 4.232 4.232 4.690 -0.458 RESID 182 (T): H 9.008 9.008 8.917 0.091 RESID 183 (S): HA 4.065 4.065 4.313 -0.248 RESID 183 (S): H 8.473 8.473 8.799 -0.326 RESID 184 (S): HA 4.405 4.405 4.428 -0.023 RESID 184 (S): H 7.975 7.975 7.873 0.102 RESID 185 (G): H 7.972 7.972 7.806 0.166 RESID 186 (Q): HA 4.221 4.221 4.756 -0.535 RESID 186 (Q): H 7.379 7.379 7.805 -0.426 RESID 187 (R): HA 4.239 4.239 5.394 -1.155 RESID 187 (R): H 8.775 8.775 8.921 -0.146 RESID 188 (Y): HA 4.467 4.467 4.307 0.160 RESID 188 (Y): H 8.452 8.452 7.992 0.460 RESID 189 (F): HA 5.102 5.102 5.361 -0.259 RESID 189 (F): H 8.695 8.695 8.741 -0.046 RESID 190 (L): HA 4.531 4.531 4.779 -0.248 RESID 190 (L): H 9.185 9.185 7.963 1.222 RESID 191 (N): HA 3.691 3.691 4.656 -0.965 RESID 191 (N): H 8.135 8.135 8.502 -0.367 RESID 192 (H): HA 4.076 4.076 4.398 -0.322 RESID 192 (H): H 8.502 8.502 8.928 -0.426 RESID 193 (I): HA 3.611 3.611 4.075 -0.464 RESID 193 (I): H 8.024 8.024 7.556 0.468 RESID 194 (D): HA 4.352 4.352 4.692 -0.340 RESID 194 (D): H 6.873 6.873 8.104 -1.231 RESID 195 (Q): HA 3.620 3.620 4.022 -0.402 RESID 195 (Q): H 7.575 7.575 8.404 -0.829 RESID 196 (T): HA 4.413 4.413 4.524 -0.111 RESID 196 (T): H 7.632 7.632 7.403 0.229 RESID 197 (T): HA 5.298 5.298 4.525 0.773 RESID 197 (T): H 8.056 8.056 8.427 -0.371 RESID 198 (T): HA 4.633 4.633 4.799 -0.166 RESID 198 (T): H 9.007 9.007 8.414 0.593 RESID 199 (W): HA 4.886 4.886 4.870 0.016 RESID 199 (W): H 8.518 8.518 8.743 -0.225 RESID 200 (Q): HA 4.017 4.017 4.493 -0.476 RESID 200 (Q): H 8.453 8.453 7.724 0.729 RESID 201 (D): HA 2.364 2.364 4.904 -2.540 RESID 201 (D): H 8.083 8.083 8.577 -0.494 RESID 202 (P): HA 3.786 3.786 4.322 -0.536 RESID 203 (R): HA 3.718 3.718 4.234 -0.516 RESID 203 (R): H 8.145 8.145 8.632 -0.487 RESID 204 (K): HA 3.735 3.735 4.280 -0.545 RESID 204 (K): H 6.954 6.954 7.674 -0.720 N HA C CA CB H RESID 172 (P): ----- -0.071 ----- ----- ----- ----- RESID 173 (L): ----- -0.486 ----- ----- ----- 0.874 RESID 174 (P): ----- -0.387 ----- ----- ----- ----- RESID 175 (A): ----- -0.332 ----- ----- ----- -0.414 RESID 176 (G): ----- ----- ----- ----- ----- -0.031 RESID 177 (W): ----- -0.155 ----- ----- ----- 0.025 RESID 178 (E): ----- -0.163 ----- ----- ----- 0.671 RESID 179 (M): ----- -0.512 ----- ----- ----- 0.146 RESID 180 (A): ----- -0.303 ----- ----- ----- -0.196 RESID 181 (K): ----- 0.395 ----- ----- ----- -0.501 RESID 182 (T): ----- -0.458 ----- ----- ----- 0.091 RESID 183 (S): ----- -0.248 ----- ----- ----- -0.326 RESID 184 (S): ----- -0.023 ----- ----- ----- 0.102 RESID 185 (G): ----- ----- ----- ----- ----- 0.166 RESID 186 (Q): ----- -0.535 ----- ----- ----- -0.426 RESID 187 (R): ----- -1.155 ----- ----- ----- -0.146 RESID 188 (Y): ----- 0.160 ----- ----- ----- 0.460 RESID 189 (F): ----- -0.259 ----- ----- ----- -0.046 RESID 190 (L): ----- -0.248 ----- ----- ----- 1.222 RESID 191 (N): ----- -0.965 ----- ----- ----- -0.367 RESID 192 (H): ----- -0.322 ----- ----- ----- -0.426 RESID 193 (I): ----- -0.464 ----- ----- ----- 0.468 RESID 194 (D): ----- -0.340 ----- ----- ----- -1.231 RESID 195 (Q): ----- -0.402 ----- ----- ----- -0.829 RESID 196 (T): ----- -0.111 ----- ----- ----- 0.229 RESID 197 (T): ----- 0.773 ----- ----- ----- -0.371 RESID 198 (T): ----- -0.166 ----- ----- ----- 0.593 RESID 199 (W): ----- 0.016 ----- ----- ----- -0.225 RESID 200 (Q): ----- -0.476 ----- ----- ----- 0.729 RESID 201 (D): ----- -2.540 ----- ----- ----- -0.494 RESID 202 (P): ----- -0.536 ----- ----- ----- ----- RESID 203 (R): ----- -0.516 ----- ----- ----- -0.487 RESID 204 (K): ----- -0.545 ----- ----- ----- -0.720 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.623 ppm Count: 34 Average Difference: 0.359 +/- 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: 0.547 ppm Count: 31 Average Difference: 0.074 +/- 0.551 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.065 -0.044 RESID 171 (V): H 7.178 7.178 8.085 -0.907 RESID 172 (P): HA 4.134 4.134 4.262 -0.128 RESID 173 (L): HA 4.008 4.008 4.624 -0.616 RESID 173 (L): H 8.380 8.380 7.588 0.792 RESID 174 (P): HA 4.270 4.270 4.697 -0.427 RESID 175 (A): HA 3.986 3.986 4.393 -0.407 RESID 175 (A): H 8.264 8.264 8.713 -0.449 RESID 176 (G): H 8.592 8.592 8.789 -0.197 RESID 177 (W): HA 5.507 5.507 5.554 -0.047 RESID 177 (W): H 7.519 7.519 7.544 -0.025 RESID 178 (E): HA 4.527 4.527 4.744 -0.217 RESID 178 (E): H 9.269 9.269 8.810 0.459 RESID 179 (M): HA 4.228 4.228 4.697 -0.469 RESID 179 (M): H 8.833 8.833 8.823 0.010 RESID 180 (A): HA 4.150 4.150 4.317 -0.167 RESID 180 (A): H 8.195 8.195 8.376 -0.181 RESID 181 (K): HA 5.245 5.245 4.888 0.357 RESID 181 (K): H 7.878 7.878 7.841 0.036 RESID 182 (T): HA 4.232 4.232 4.583 -0.351 RESID 182 (T): H 9.008 9.008 8.883 0.125 RESID 183 (S): HA 4.065 4.065 4.289 -0.224 RESID 183 (S): H 8.473 8.473 8.925 -0.452 RESID 184 (S): HA 4.405 4.405 4.469 -0.064 RESID 184 (S): H 7.975 7.975 7.895 0.080 RESID 185 (G): H 7.972 7.972 7.864 0.108 RESID 186 (Q): HA 4.221 4.221 4.746 -0.525 RESID 186 (Q): H 7.379 7.379 7.790 -0.411 RESID 187 (R): HA 4.239 4.239 4.936 -0.697 RESID 187 (R): H 8.775 8.775 8.923 -0.148 RESID 188 (Y): HA 4.467 4.467 4.648 -0.181 RESID 188 (Y): H 8.452 8.452 7.621 0.831 RESID 189 (F): HA 5.102 5.102 5.291 -0.189 RESID 189 (F): H 8.695 8.695 8.582 0.113 RESID 190 (L): HA 4.531 4.531 4.632 -0.101 RESID 190 (L): H 9.185 9.185 8.234 0.951 RESID 191 (N): HA 3.691 3.691 4.294 -0.603 RESID 191 (N): H 8.135 8.135 8.659 -0.524 RESID 192 (H): HA 4.076 4.076 4.287 -0.211 RESID 192 (H): H 8.502 8.502 8.546 -0.044 RESID 193 (I): HA 3.611 3.611 4.218 -0.607 RESID 193 (I): H 8.024 8.024 7.674 0.350 RESID 194 (D): HA 4.352 4.352 4.627 -0.275 RESID 194 (D): H 6.873 6.873 7.482 -0.609 RESID 195 (Q): HA 3.620 3.620 3.958 -0.338 RESID 195 (Q): H 7.575 7.575 8.466 -0.891 RESID 196 (T): HA 4.413 4.413 4.550 -0.137 RESID 196 (T): H 7.632 7.632 7.369 0.263 RESID 197 (T): HA 5.298 5.298 4.471 0.827 RESID 197 (T): H 8.056 8.056 8.413 -0.357 RESID 198 (T): HA 4.633 4.633 4.742 -0.109 RESID 198 (T): H 9.007 9.007 8.184 0.823 RESID 199 (W): HA 4.886 4.886 4.710 0.176 RESID 199 (W): H 8.518 8.518 8.605 -0.087 RESID 200 (Q): HA 4.017 4.017 4.372 -0.355 RESID 200 (Q): H 8.453 8.453 7.724 0.729 RESID 201 (D): HA 2.364 2.364 4.745 -2.381 RESID 201 (D): H 8.083 8.083 8.562 -0.479 RESID 202 (P): HA 3.786 3.786 4.373 -0.587 RESID 203 (R): HA 3.718 3.718 4.343 -0.625 RESID 203 (R): H 8.145 8.145 8.177 -0.032 RESID 204 (K): HA 3.735 3.735 4.320 -0.585 RESID 204 (K): H 6.954 6.954 7.716 -0.762 N HA C CA CB H RESID 172 (P): ----- -0.128 ----- ----- ----- ----- RESID 173 (L): ----- -0.616 ----- ----- ----- 0.792 RESID 174 (P): ----- -0.427 ----- ----- ----- ----- RESID 175 (A): ----- -0.407 ----- ----- ----- -0.449 RESID 176 (G): ----- ----- ----- ----- ----- -0.197 RESID 177 (W): ----- -0.047 ----- ----- ----- -0.025 RESID 178 (E): ----- -0.217 ----- ----- ----- 0.459 RESID 179 (M): ----- -0.469 ----- ----- ----- 0.010 RESID 180 (A): ----- -0.167 ----- ----- ----- -0.181 RESID 181 (K): ----- 0.357 ----- ----- ----- 0.036 RESID 182 (T): ----- -0.351 ----- ----- ----- 0.125 RESID 183 (S): ----- -0.224 ----- ----- ----- -0.452 RESID 184 (S): ----- -0.064 ----- ----- ----- 0.080 RESID 185 (G): ----- ----- ----- ----- ----- 0.108 RESID 186 (Q): ----- -0.525 ----- ----- ----- -0.411 RESID 187 (R): ----- -0.697 ----- ----- ----- -0.148 RESID 188 (Y): ----- -0.181 ----- ----- ----- 0.831 RESID 189 (F): ----- -0.189 ----- ----- ----- 0.113 RESID 190 (L): ----- -0.101 ----- ----- ----- 0.951 RESID 191 (N): ----- -0.603 ----- ----- ----- -0.524 RESID 192 (H): ----- -0.211 ----- ----- ----- -0.044 RESID 193 (I): ----- -0.607 ----- ----- ----- 0.350 RESID 194 (D): ----- -0.275 ----- ----- ----- -0.609 RESID 195 (Q): ----- -0.338 ----- ----- ----- -0.891 RESID 196 (T): ----- -0.137 ----- ----- ----- 0.263 RESID 197 (T): ----- 0.827 ----- ----- ----- -0.357 RESID 198 (T): ----- -0.109 ----- ----- ----- 0.823 RESID 199 (W): ----- 0.176 ----- ----- ----- -0.087 RESID 200 (Q): ----- -0.355 ----- ----- ----- 0.729 RESID 201 (D): ----- -2.381 ----- ----- ----- -0.479 RESID 202 (P): ----- -0.587 ----- ----- ----- ----- RESID 203 (R): ----- -0.625 ----- ----- ----- -0.032 RESID 204 (K): ----- -0.585 ----- ----- ----- -0.762 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: 34 Average Difference: 0.333 +/- 0.479 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: 0.500 ppm Count: 31 Average Difference: 0.029 +/- 0.508 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.171 -0.150 RESID 171 (V): H 7.178 7.178 8.064 -0.886 RESID 172 (P): HA 4.134 4.134 4.357 -0.223 RESID 173 (L): HA 4.008 4.008 4.850 -0.842 RESID 173 (L): H 8.380 8.380 7.203 1.177 RESID 174 (P): HA 4.270 4.270 4.415 -0.145 RESID 175 (A): HA 3.986 3.986 4.461 -0.475 RESID 175 (A): H 8.264 8.264 8.375 -0.111 RESID 176 (G): H 8.592 8.592 8.346 0.246 RESID 177 (W): HA 5.507 5.507 4.767 0.740 RESID 177 (W): H 7.519 7.519 7.400 0.119 RESID 178 (E): HA 4.527 4.527 4.211 0.316 RESID 178 (E): H 9.269 9.269 8.542 0.727 RESID 179 (M): HA 4.228 4.228 4.163 0.065 RESID 179 (M): H 8.833 8.833 8.432 0.401 RESID 180 (A): HA 4.150 4.150 4.205 -0.055 RESID 180 (A): H 8.195 8.195 8.341 -0.146 RESID 181 (K): HA 5.245 5.245 4.750 0.495 RESID 181 (K): H 7.878 7.878 7.791 0.087 RESID 182 (T): HA 4.232 4.232 4.641 -0.409 RESID 182 (T): H 9.008 9.008 8.702 0.306 RESID 183 (S): HA 4.065 4.065 4.442 -0.377 RESID 183 (S): H 8.473 8.473 8.923 -0.450 RESID 184 (S): HA 4.405 4.405 4.342 0.063 RESID 184 (S): H 7.975 7.975 7.591 0.384 RESID 185 (G): H 7.972 7.972 7.716 0.256 RESID 186 (Q): HA 4.221 4.221 4.781 -0.560 RESID 186 (Q): H 7.379 7.379 7.706 -0.327 RESID 187 (R): HA 4.239 4.239 4.751 -0.512 RESID 187 (R): H 8.775 8.775 8.813 -0.038 RESID 188 (Y): HA 4.467 4.467 4.489 -0.022 RESID 188 (Y): H 8.452 8.452 7.956 0.496 RESID 189 (F): HA 5.102 5.102 4.980 0.122 RESID 189 (F): H 8.695 8.695 9.006 -0.311 RESID 190 (L): HA 4.531 4.531 5.155 -0.624 RESID 190 (L): H 9.185 9.185 8.496 0.689 RESID 191 (N): HA 3.691 3.691 5.254 -1.563 RESID 191 (N): H 8.135 8.135 8.383 -0.248 RESID 192 (H): HA 4.076 4.076 4.568 -0.492 RESID 192 (H): H 8.502 8.502 8.984 -0.482 RESID 193 (I): HA 3.611 3.611 4.128 -0.517 RESID 193 (I): H 8.024 8.024 7.845 0.179 RESID 194 (D): HA 4.352 4.352 4.684 -0.332 RESID 194 (D): H 6.873 6.873 7.881 -1.008 RESID 195 (Q): HA 3.620 3.620 3.996 -0.376 RESID 195 (Q): H 7.575 7.575 8.450 -0.875 RESID 196 (T): HA 4.413 4.413 4.490 -0.077 RESID 196 (T): H 7.632 7.632 7.507 0.125 RESID 197 (T): HA 5.298 5.298 4.793 0.505 RESID 197 (T): H 8.056 8.056 8.282 -0.226 RESID 198 (T): HA 4.633 4.633 4.722 -0.089 RESID 198 (T): H 9.007 9.007 9.045 -0.038 RESID 199 (W): HA 4.886 4.886 4.854 0.032 RESID 199 (W): H 8.518 8.518 8.696 -0.178 RESID 200 (Q): HA 4.017 4.017 4.523 -0.506 RESID 200 (Q): H 8.453 8.453 7.762 0.691 RESID 201 (D): HA 2.364 2.364 4.588 -2.224 RESID 201 (D): H 8.083 8.083 8.723 -0.640 RESID 202 (P): HA 3.786 3.786 4.261 -0.475 RESID 203 (R): HA 3.718 3.718 4.290 -0.572 RESID 203 (R): H 8.145 8.145 8.290 -0.145 RESID 204 (K): HA 3.735 3.735 4.133 -0.398 RESID 204 (K): H 6.954 6.954 7.678 -0.724 N HA C CA CB H RESID 172 (P): ----- -0.223 ----- ----- ----- ----- RESID 173 (L): ----- -0.842 ----- ----- ----- 1.177 RESID 174 (P): ----- -0.145 ----- ----- ----- ----- RESID 175 (A): ----- -0.475 ----- ----- ----- -0.111 RESID 176 (G): ----- ----- ----- ----- ----- 0.246 RESID 177 (W): ----- 0.740 ----- ----- ----- 0.119 RESID 178 (E): ----- 0.316 ----- ----- ----- 0.727 RESID 179 (M): ----- 0.065 ----- ----- ----- 0.401 RESID 180 (A): ----- -0.055 ----- ----- ----- -0.146 RESID 181 (K): ----- 0.495 ----- ----- ----- 0.087 RESID 182 (T): ----- -0.409 ----- ----- ----- 0.306 RESID 183 (S): ----- -0.377 ----- ----- ----- -0.450 RESID 184 (S): ----- 0.063 ----- ----- ----- 0.384 RESID 185 (G): ----- ----- ----- ----- ----- 0.256 RESID 186 (Q): ----- -0.560 ----- ----- ----- -0.327 RESID 187 (R): ----- -0.512 ----- ----- ----- -0.038 RESID 188 (Y): ----- -0.022 ----- ----- ----- 0.496 RESID 189 (F): ----- 0.122 ----- ----- ----- -0.311 RESID 190 (L): ----- -0.624 ----- ----- ----- 0.689 RESID 191 (N): ----- -1.563 ----- ----- ----- -0.248 RESID 192 (H): ----- -0.492 ----- ----- ----- -0.482 RESID 193 (I): ----- -0.517 ----- ----- ----- 0.179 RESID 194 (D): ----- -0.332 ----- ----- ----- -1.008 RESID 195 (Q): ----- -0.376 ----- ----- ----- -0.875 RESID 196 (T): ----- -0.077 ----- ----- ----- 0.125 RESID 197 (T): ----- 0.505 ----- ----- ----- -0.226 RESID 198 (T): ----- -0.089 ----- ----- ----- -0.038 RESID 199 (W): ----- 0.032 ----- ----- ----- -0.178 RESID 200 (Q): ----- -0.506 ----- ----- ----- 0.691 RESID 201 (D): ----- -2.224 ----- ----- ----- -0.640 RESID 202 (P): ----- -0.475 ----- ----- ----- ----- RESID 203 (R): ----- -0.572 ----- ----- ----- -0.145 RESID 204 (K): ----- -0.398 ----- ----- ----- -0.724 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.626 ppm Count: 34 Average Difference: 0.317 +/- 0.548 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: 0.510 ppm Count: 31 Average Difference: 0.031 +/- 0.517 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.149 -0.128 RESID 171 (V): H 7.178 7.178 8.059 -0.881 RESID 172 (P): HA 4.134 4.134 4.152 -0.018 RESID 173 (L): HA 4.008 4.008 4.600 -0.592 RESID 173 (L): H 8.380 8.380 7.163 1.217 RESID 174 (P): HA 4.270 4.270 4.393 -0.123 RESID 175 (A): HA 3.986 3.986 4.377 -0.391 RESID 175 (A): H 8.264 8.264 8.534 -0.270 RESID 176 (G): H 8.592 8.592 8.391 0.201 RESID 177 (W): HA 5.507 5.507 5.690 -0.183 RESID 177 (W): H 7.519 7.519 7.589 -0.070 RESID 178 (E): HA 4.527 4.527 4.698 -0.171 RESID 178 (E): H 9.269 9.269 9.059 0.210 RESID 179 (M): HA 4.228 4.228 4.800 -0.572 RESID 179 (M): H 8.833 8.833 8.894 -0.061 RESID 180 (A): HA 4.150 4.150 4.454 -0.304 RESID 180 (A): H 8.195 8.195 8.272 -0.077 RESID 181 (K): HA 5.245 5.245 4.762 0.483 RESID 181 (K): H 7.878 7.878 8.250 -0.372 RESID 182 (T): HA 4.232 4.232 4.609 -0.377 RESID 182 (T): H 9.008 9.008 8.576 0.432 RESID 183 (S): HA 4.065 4.065 4.260 -0.195 RESID 183 (S): H 8.473 8.473 8.832 -0.359 RESID 184 (S): HA 4.405 4.405 4.468 -0.063 RESID 184 (S): H 7.975 7.975 7.705 0.270 RESID 185 (G): H 7.972 7.972 8.135 -0.163 RESID 186 (Q): HA 4.221 4.221 4.666 -0.445 RESID 186 (Q): H 7.379 7.379 7.807 -0.428 RESID 187 (R): HA 4.239 4.239 4.615 -0.376 RESID 187 (R): H 8.775 8.775 8.979 -0.204 RESID 188 (Y): HA 4.467 4.467 4.493 -0.026 RESID 188 (Y): H 8.452 8.452 7.370 1.082 RESID 189 (F): HA 5.102 5.102 5.394 -0.292 RESID 189 (F): H 8.695 8.695 8.762 -0.067 RESID 190 (L): HA 4.531 4.531 4.734 -0.203 RESID 190 (L): H 9.185 9.185 8.294 0.891 RESID 191 (N): HA 3.691 3.691 4.445 -0.754 RESID 191 (N): H 8.135 8.135 8.562 -0.427 RESID 192 (H): HA 4.076 4.076 4.365 -0.289 RESID 192 (H): H 8.502 8.502 8.899 -0.397 RESID 193 (I): HA 3.611 3.611 3.956 -0.345 RESID 193 (I): H 8.024 8.024 7.786 0.238 RESID 194 (D): HA 4.352 4.352 4.602 -0.250 RESID 194 (D): H 6.873 6.873 8.122 -1.249 RESID 195 (Q): HA 3.620 3.620 3.974 -0.354 RESID 195 (Q): H 7.575 7.575 8.284 -0.709 RESID 196 (T): HA 4.413 4.413 4.450 -0.037 RESID 196 (T): H 7.632 7.632 7.344 0.288 RESID 197 (T): HA 5.298 5.298 4.602 0.696 RESID 197 (T): H 8.056 8.056 8.374 -0.318 RESID 198 (T): HA 4.633 4.633 4.775 -0.142 RESID 198 (T): H 9.007 9.007 8.446 0.561 RESID 199 (W): HA 4.886 4.886 4.882 0.004 RESID 199 (W): H 8.518 8.518 8.690 -0.172 RESID 200 (Q): HA 4.017 4.017 4.504 -0.487 RESID 200 (Q): H 8.453 8.453 7.733 0.720 RESID 201 (D): HA 2.364 2.364 5.131 -2.767 RESID 201 (D): H 8.083 8.083 8.671 -0.588 RESID 202 (P): HA 3.786 3.786 4.430 -0.644 RESID 203 (R): HA 3.718 3.718 3.964 -0.246 RESID 203 (R): H 8.145 8.145 7.834 0.311 RESID 204 (K): HA 3.735 3.735 3.978 -0.243 RESID 204 (K): H 6.954 6.954 7.570 -0.616 N HA C CA CB H RESID 172 (P): ----- -0.018 ----- ----- ----- ----- RESID 173 (L): ----- -0.592 ----- ----- ----- 1.217 RESID 174 (P): ----- -0.123 ----- ----- ----- ----- RESID 175 (A): ----- -0.391 ----- ----- ----- -0.270 RESID 176 (G): ----- ----- ----- ----- ----- 0.201 RESID 177 (W): ----- -0.183 ----- ----- ----- -0.070 RESID 178 (E): ----- -0.171 ----- ----- ----- 0.210 RESID 179 (M): ----- -0.572 ----- ----- ----- -0.061 RESID 180 (A): ----- -0.304 ----- ----- ----- -0.077 RESID 181 (K): ----- 0.483 ----- ----- ----- -0.372 RESID 182 (T): ----- -0.377 ----- ----- ----- 0.432 RESID 183 (S): ----- -0.195 ----- ----- ----- -0.359 RESID 184 (S): ----- -0.063 ----- ----- ----- 0.270 RESID 185 (G): ----- ----- ----- ----- ----- -0.163 RESID 186 (Q): ----- -0.445 ----- ----- ----- -0.428 RESID 187 (R): ----- -0.376 ----- ----- ----- -0.204 RESID 188 (Y): ----- -0.026 ----- ----- ----- 1.082 RESID 189 (F): ----- -0.292 ----- ----- ----- -0.067 RESID 190 (L): ----- -0.203 ----- ----- ----- 0.891 RESID 191 (N): ----- -0.754 ----- ----- ----- -0.427 RESID 192 (H): ----- -0.289 ----- ----- ----- -0.397 RESID 193 (I): ----- -0.345 ----- ----- ----- 0.238 RESID 194 (D): ----- -0.250 ----- ----- ----- -1.249 RESID 195 (Q): ----- -0.354 ----- ----- ----- -0.709 RESID 196 (T): ----- -0.037 ----- ----- ----- 0.288 RESID 197 (T): ----- 0.696 ----- ----- ----- -0.318 RESID 198 (T): ----- -0.142 ----- ----- ----- 0.561 RESID 199 (W): ----- 0.004 ----- ----- ----- -0.172 RESID 200 (Q): ----- -0.487 ----- ----- ----- 0.720 RESID 201 (D): ----- -2.767 ----- ----- ----- -0.588 RESID 202 (P): ----- -0.644 ----- ----- ----- ----- RESID 203 (R): ----- -0.246 ----- ----- ----- 0.311 RESID 204 (K): ----- -0.243 ----- ----- ----- -0.616 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.603 ppm Count: 34 Average Difference: 0.318 +/- 0.520 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: 0.554 ppm Count: 31 Average Difference: 0.032 +/- 0.562 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 3.978 0.043 RESID 171 (V): H 7.178 7.178 8.025 -0.847 RESID 172 (P): HA 4.134 4.134 4.241 -0.107 RESID 173 (L): HA 4.008 4.008 4.566 -0.558 RESID 173 (L): H 8.380 8.380 7.586 0.794 RESID 174 (P): HA 4.270 4.270 4.714 -0.444 RESID 175 (A): HA 3.986 3.986 4.312 -0.326 RESID 175 (A): H 8.264 8.264 8.573 -0.309 RESID 176 (G): H 8.592 8.592 8.533 0.059 RESID 177 (W): HA 5.507 5.507 5.726 -0.219 RESID 177 (W): H 7.519 7.519 7.487 0.032 RESID 178 (E): HA 4.527 4.527 4.710 -0.183 RESID 178 (E): H 9.269 9.269 9.090 0.179 RESID 179 (M): HA 4.228 4.228 4.802 -0.574 RESID 179 (M): H 8.833 8.833 8.737 0.096 RESID 180 (A): HA 4.150 4.150 4.478 -0.328 RESID 180 (A): H 8.195 8.195 8.480 -0.285 RESID 181 (K): HA 5.245 5.245 5.108 0.137 RESID 181 (K): H 7.878 7.878 8.353 -0.475 RESID 182 (T): HA 4.232 4.232 4.727 -0.495 RESID 182 (T): H 9.008 9.008 8.963 0.045 RESID 183 (S): HA 4.065 4.065 4.275 -0.210 RESID 183 (S): H 8.473 8.473 8.820 -0.347 RESID 184 (S): HA 4.405 4.405 4.407 -0.002 RESID 184 (S): H 7.975 7.975 7.916 0.059 RESID 185 (G): H 7.972 7.972 7.893 0.079 RESID 186 (Q): HA 4.221 4.221 4.739 -0.518 RESID 186 (Q): H 7.379 7.379 7.764 -0.385 RESID 187 (R): HA 4.239 4.239 5.333 -1.094 RESID 187 (R): H 8.775 8.775 8.923 -0.148 RESID 188 (Y): HA 4.467 4.467 4.520 -0.053 RESID 188 (Y): H 8.452 8.452 7.864 0.588 RESID 189 (F): HA 5.102 5.102 5.531 -0.429 RESID 189 (F): H 8.695 8.695 9.033 -0.338 RESID 190 (L): HA 4.531 4.531 4.646 -0.115 RESID 190 (L): H 9.185 9.185 8.541 0.644 RESID 191 (N): HA 3.691 3.691 4.774 -1.083 RESID 191 (N): H 8.135 8.135 8.572 -0.437 RESID 192 (H): HA 4.076 4.076 4.434 -0.358 RESID 192 (H): H 8.502 8.502 8.921 -0.419 RESID 193 (I): HA 3.611 3.611 4.191 -0.580 RESID 193 (I): H 8.024 8.024 7.788 0.236 RESID 194 (D): HA 4.352 4.352 4.618 -0.266 RESID 194 (D): H 6.873 6.873 7.655 -0.782 RESID 195 (Q): HA 3.620 3.620 3.815 -0.195 RESID 195 (Q): H 7.575 7.575 8.222 -0.647 RESID 196 (T): HA 4.413 4.413 4.481 -0.068 RESID 196 (T): H 7.632 7.632 7.348 0.284 RESID 197 (T): HA 5.298 5.298 4.543 0.755 RESID 197 (T): H 8.056 8.056 8.468 -0.412 RESID 198 (T): HA 4.633 4.633 4.733 -0.100 RESID 198 (T): H 9.007 9.007 8.773 0.234 RESID 199 (W): HA 4.886 4.886 4.715 0.171 RESID 199 (W): H 8.518 8.518 8.725 -0.207 RESID 200 (Q): HA 4.017 4.017 4.488 -0.471 RESID 200 (Q): H 8.453 8.453 7.684 0.769 RESID 201 (D): HA 2.364 2.364 5.032 -2.668 RESID 201 (D): H 8.083 8.083 8.636 -0.553 RESID 202 (P): HA 3.786 3.786 4.369 -0.583 RESID 203 (R): HA 3.718 3.718 4.369 -0.651 RESID 203 (R): H 8.145 8.145 8.353 -0.208 RESID 204 (K): HA 3.735 3.735 4.148 -0.413 RESID 204 (K): H 6.954 6.954 7.794 -0.840 N HA C CA CB H RESID 172 (P): ----- -0.107 ----- ----- ----- ----- RESID 173 (L): ----- -0.558 ----- ----- ----- 0.794 RESID 174 (P): ----- -0.444 ----- ----- ----- ----- RESID 175 (A): ----- -0.326 ----- ----- ----- -0.309 RESID 176 (G): ----- ----- ----- ----- ----- 0.059 RESID 177 (W): ----- -0.219 ----- ----- ----- 0.032 RESID 178 (E): ----- -0.183 ----- ----- ----- 0.179 RESID 179 (M): ----- -0.574 ----- ----- ----- 0.096 RESID 180 (A): ----- -0.328 ----- ----- ----- -0.285 RESID 181 (K): ----- 0.137 ----- ----- ----- -0.475 RESID 182 (T): ----- -0.495 ----- ----- ----- 0.045 RESID 183 (S): ----- -0.210 ----- ----- ----- -0.347 RESID 184 (S): ----- -0.002 ----- ----- ----- 0.059 RESID 185 (G): ----- ----- ----- ----- ----- 0.079 RESID 186 (Q): ----- -0.518 ----- ----- ----- -0.385 RESID 187 (R): ----- -1.094 ----- ----- ----- -0.148 RESID 188 (Y): ----- -0.053 ----- ----- ----- 0.588 RESID 189 (F): ----- -0.429 ----- ----- ----- -0.338 RESID 190 (L): ----- -0.115 ----- ----- ----- 0.644 RESID 191 (N): ----- -1.083 ----- ----- ----- -0.437 RESID 192 (H): ----- -0.358 ----- ----- ----- -0.419 RESID 193 (I): ----- -0.580 ----- ----- ----- 0.236 RESID 194 (D): ----- -0.266 ----- ----- ----- -0.782 RESID 195 (Q): ----- -0.195 ----- ----- ----- -0.647 RESID 196 (T): ----- -0.068 ----- ----- ----- 0.284 RESID 197 (T): ----- 0.755 ----- ----- ----- -0.412 RESID 198 (T): ----- -0.100 ----- ----- ----- 0.234 RESID 199 (W): ----- 0.171 ----- ----- ----- -0.207 RESID 200 (Q): ----- -0.471 ----- ----- ----- 0.769 RESID 201 (D): ----- -2.668 ----- ----- ----- -0.553 RESID 202 (P): ----- -0.583 ----- ----- ----- ----- RESID 203 (R): ----- -0.651 ----- ----- ----- -0.208 RESID 204 (K): ----- -0.413 ----- ----- ----- -0.840 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.646 ppm Count: 34 Average Difference: 0.378 +/- 0.532 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: 0.455 ppm Count: 31 Average Difference: 0.114 +/- 0.448 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.063 -0.042 RESID 171 (V): H 7.178 7.178 8.121 -0.943 RESID 172 (P): HA 4.134 4.134 4.305 -0.171 RESID 173 (L): HA 4.008 4.008 4.669 -0.661 RESID 173 (L): H 8.380 8.380 7.247 1.133 RESID 174 (P): HA 4.270 4.270 4.407 -0.137 RESID 175 (A): HA 3.986 3.986 4.686 -0.700 RESID 175 (A): H 8.264 8.264 8.546 -0.282 RESID 176 (G): H 8.592 8.592 8.457 0.135 RESID 177 (W): HA 5.507 5.507 4.898 0.609 RESID 177 (W): H 7.519 7.519 7.218 0.301 RESID 178 (E): HA 4.527 4.527 4.414 0.113 RESID 178 (E): H 9.269 9.269 8.725 0.544 RESID 179 (M): HA 4.228 4.228 4.109 0.119 RESID 179 (M): H 8.833 8.833 8.472 0.361 RESID 180 (A): HA 4.150 4.150 4.232 -0.082 RESID 180 (A): H 8.195 8.195 8.374 -0.179 RESID 181 (K): HA 5.245 5.245 4.596 0.649 RESID 181 (K): H 7.878 7.878 7.834 0.044 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 4.336 -0.271 RESID 183 (S): H 8.473 8.473 8.790 -0.317 RESID 184 (S): HA 4.405 4.405 4.399 0.006 RESID 184 (S): H 7.975 7.975 7.969 0.006 RESID 185 (G): H 7.972 7.972 7.907 0.065 RESID 186 (Q): HA 4.221 4.221 4.719 -0.498 RESID 186 (Q): H 7.379 7.379 7.914 -0.535 RESID 187 (R): HA 4.239 4.239 4.845 -0.606 RESID 187 (R): H 8.775 8.775 8.905 -0.130 RESID 188 (Y): HA 4.467 4.467 4.285 0.182 RESID 188 (Y): H 8.452 8.452 8.284 0.168 RESID 189 (F): HA 5.102 5.102 4.968 0.134 RESID 189 (F): H 8.695 8.695 8.927 -0.232 RESID 190 (L): HA 4.531 4.531 4.789 -0.258 RESID 190 (L): H 9.185 9.185 8.158 1.027 RESID 191 (N): HA 3.691 3.691 5.121 -1.430 RESID 191 (N): H 8.135 8.135 8.168 -0.033 RESID 192 (H): HA 4.076 4.076 4.530 -0.454 RESID 192 (H): H 8.502 8.502 8.685 -0.183 RESID 193 (I): HA 3.611 3.611 4.166 -0.555 RESID 193 (I): H 8.024 8.024 7.794 0.230 RESID 194 (D): HA 4.352 4.352 4.696 -0.344 RESID 194 (D): H 6.873 6.873 7.856 -0.983 RESID 195 (Q): HA 3.620 3.620 3.997 -0.377 RESID 195 (Q): H 7.575 7.575 8.235 -0.660 RESID 196 (T): HA 4.413 4.413 4.457 -0.044 RESID 196 (T): H 7.632 7.632 7.453 0.179 RESID 197 (T): HA 5.298 5.298 4.588 0.710 RESID 197 (T): H 8.056 8.056 8.411 -0.355 RESID 198 (T): HA 4.633 4.633 4.606 0.027 RESID 198 (T): H 9.007 9.007 8.627 0.380 RESID 199 (W): HA 4.886 4.886 4.950 -0.064 RESID 199 (W): H 8.518 8.518 8.975 -0.457 RESID 200 (Q): HA 4.017 4.017 4.599 -0.582 RESID 200 (Q): H 8.453 8.453 8.204 0.249 RESID 201 (D): HA 2.364 2.364 4.547 -2.183 RESID 201 (D): H 8.083 8.083 8.750 -0.667 RESID 202 (P): HA 3.786 3.786 4.225 -0.439 RESID 203 (R): HA 3.718 3.718 4.237 -0.519 RESID 203 (R): H 8.145 8.145 8.177 -0.032 RESID 204 (K): HA 3.735 3.735 4.192 -0.457 RESID 204 (K): H 6.954 6.954 8.207 -1.253 N HA C CA CB H RESID 172 (P): ----- -0.171 ----- ----- ----- ----- RESID 173 (L): ----- -0.661 ----- ----- ----- 1.133 RESID 174 (P): ----- -0.137 ----- ----- ----- ----- RESID 175 (A): ----- -0.700 ----- ----- ----- -0.282 RESID 176 (G): ----- ----- ----- ----- ----- 0.135 RESID 177 (W): ----- 0.609 ----- ----- ----- 0.301 RESID 178 (E): ----- 0.113 ----- ----- ----- 0.544 RESID 179 (M): ----- 0.119 ----- ----- ----- 0.361 RESID 180 (A): ----- -0.082 ----- ----- ----- -0.179 RESID 181 (K): ----- 0.649 ----- ----- ----- 0.044 RESID 182 (T): ----- -0.364 ----- ----- ----- 0.247 RESID 183 (S): ----- -0.271 ----- ----- ----- -0.317 RESID 184 (S): ----- 0.006 ----- ----- ----- 0.006 RESID 185 (G): ----- ----- ----- ----- ----- 0.065 RESID 186 (Q): ----- -0.498 ----- ----- ----- -0.535 RESID 187 (R): ----- -0.606 ----- ----- ----- -0.130 RESID 188 (Y): ----- 0.182 ----- ----- ----- 0.168 RESID 189 (F): ----- 0.134 ----- ----- ----- -0.232 RESID 190 (L): ----- -0.258 ----- ----- ----- 1.027 RESID 191 (N): ----- -1.430 ----- ----- ----- -0.033 RESID 192 (H): ----- -0.454 ----- ----- ----- -0.183 RESID 193 (I): ----- -0.555 ----- ----- ----- 0.230 RESID 194 (D): ----- -0.344 ----- ----- ----- -0.983 RESID 195 (Q): ----- -0.377 ----- ----- ----- -0.660 RESID 196 (T): ----- -0.044 ----- ----- ----- 0.179 RESID 197 (T): ----- 0.710 ----- ----- ----- -0.355 RESID 198 (T): ----- 0.027 ----- ----- ----- 0.380 RESID 199 (W): ----- -0.064 ----- ----- ----- -0.457 RESID 200 (Q): ----- -0.582 ----- ----- ----- 0.249 RESID 201 (D): ----- -2.183 ----- ----- ----- -0.667 RESID 202 (P): ----- -0.439 ----- ----- ----- ----- RESID 203 (R): ----- -0.519 ----- ----- ----- -0.032 RESID 204 (K): ----- -0.457 ----- ----- ----- -1.253 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.607 ppm Count: 34 Average Difference: 0.288 +/- 0.543 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: 31 Average Difference: 0.070 +/- 0.528 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.171 -0.150 RESID 171 (V): H 7.178 7.178 8.043 -0.865 RESID 172 (P): HA 4.134 4.134 4.283 -0.149 RESID 173 (L): HA 4.008 4.008 4.588 -0.581 RESID 173 (L): H 8.380 8.380 7.253 1.127 RESID 174 (P): HA 4.270 4.270 4.408 -0.138 RESID 175 (A): HA 3.986 3.986 4.408 -0.422 RESID 175 (A): H 8.264 8.264 8.546 -0.282 RESID 176 (G): H 8.592 8.592 8.582 0.010 RESID 177 (W): HA 5.507 5.507 5.791 -0.284 RESID 177 (W): H 7.519 7.519 7.618 -0.099 RESID 178 (E): HA 4.527 4.527 4.769 -0.242 RESID 178 (E): H 9.269 9.269 9.009 0.260 RESID 179 (M): HA 4.228 4.228 4.758 -0.530 RESID 179 (M): H 8.833 8.833 8.859 -0.026 RESID 180 (A): HA 4.150 4.150 4.359 -0.209 RESID 180 (A): H 8.195 8.195 8.329 -0.134 RESID 181 (K): HA 5.245 5.245 4.904 0.341 RESID 181 (K): H 7.878 7.878 8.017 -0.139 RESID 182 (T): HA 4.232 4.232 4.716 -0.484 RESID 182 (T): H 9.008 9.008 8.486 0.522 RESID 183 (S): HA 4.065 4.065 4.337 -0.272 RESID 183 (S): H 8.473 8.473 8.788 -0.315 RESID 184 (S): HA 4.405 4.405 4.451 -0.046 RESID 184 (S): H 7.975 7.975 7.741 0.234 RESID 185 (G): H 7.972 7.972 7.829 0.143 RESID 186 (Q): HA 4.221 4.221 4.760 -0.539 RESID 186 (Q): H 7.379 7.379 7.760 -0.381 RESID 187 (R): HA 4.239 4.239 4.647 -0.408 RESID 187 (R): H 8.775 8.775 8.842 -0.067 RESID 188 (Y): HA 4.467 4.467 4.553 -0.086 RESID 188 (Y): H 8.452 8.452 7.412 1.040 RESID 189 (F): HA 5.102 5.102 5.392 -0.290 RESID 189 (F): H 8.695 8.695 8.739 -0.044 RESID 190 (L): HA 4.531 4.531 4.828 -0.297 RESID 190 (L): H 9.185 9.185 8.667 0.518 RESID 191 (N): HA 3.691 3.691 4.396 -0.705 RESID 191 (N): H 8.135 8.135 8.519 -0.384 RESID 192 (H): HA 4.076 4.076 4.387 -0.311 RESID 192 (H): H 8.502 8.502 8.951 -0.449 RESID 193 (I): HA 3.611 3.611 4.091 -0.480 RESID 193 (I): H 8.024 8.024 7.709 0.315 RESID 194 (D): HA 4.352 4.352 4.505 -0.153 RESID 194 (D): H 6.873 6.873 7.596 -0.723 RESID 195 (Q): HA 3.620 3.620 3.874 -0.254 RESID 195 (Q): H 7.575 7.575 7.885 -0.310 RESID 196 (T): HA 4.413 4.413 4.607 -0.194 RESID 196 (T): H 7.632 7.632 7.697 -0.065 RESID 197 (T): HA 5.298 5.298 4.582 0.716 RESID 197 (T): H 8.056 8.056 8.395 -0.339 RESID 198 (T): HA 4.633 4.633 4.722 -0.089 RESID 198 (T): H 9.007 9.007 8.573 0.434 RESID 199 (W): HA 4.886 4.886 4.763 0.123 RESID 199 (W): H 8.518 8.518 8.730 -0.212 RESID 200 (Q): HA 4.017 4.017 4.453 -0.436 RESID 200 (Q): H 8.453 8.453 7.788 0.664 RESID 201 (D): HA 2.364 2.364 5.031 -2.667 RESID 201 (D): H 8.083 8.083 8.586 -0.503 RESID 202 (P): HA 3.786 3.786 4.453 -0.667 RESID 203 (R): HA 3.718 3.718 4.402 -0.684 RESID 203 (R): H 8.145 8.145 8.073 0.072 RESID 204 (K): HA 3.735 3.735 4.347 -0.612 RESID 204 (K): H 6.954 6.954 7.745 -0.791 N HA C CA CB H RESID 172 (P): ----- -0.149 ----- ----- ----- ----- RESID 173 (L): ----- -0.581 ----- ----- ----- 1.127 RESID 174 (P): ----- -0.138 ----- ----- ----- ----- RESID 175 (A): ----- -0.422 ----- ----- ----- -0.282 RESID 176 (G): ----- ----- ----- ----- ----- 0.010 RESID 177 (W): ----- -0.284 ----- ----- ----- -0.099 RESID 178 (E): ----- -0.242 ----- ----- ----- 0.260 RESID 179 (M): ----- -0.530 ----- ----- ----- -0.026 RESID 180 (A): ----- -0.209 ----- ----- ----- -0.134 RESID 181 (K): ----- 0.341 ----- ----- ----- -0.139 RESID 182 (T): ----- -0.484 ----- ----- ----- 0.522 RESID 183 (S): ----- -0.272 ----- ----- ----- -0.315 RESID 184 (S): ----- -0.046 ----- ----- ----- 0.234 RESID 185 (G): ----- ----- ----- ----- ----- 0.143 RESID 186 (Q): ----- -0.539 ----- ----- ----- -0.381 RESID 187 (R): ----- -0.408 ----- ----- ----- -0.067 RESID 188 (Y): ----- -0.086 ----- ----- ----- 1.040 RESID 189 (F): ----- -0.290 ----- ----- ----- -0.044 RESID 190 (L): ----- -0.297 ----- ----- ----- 0.518 RESID 191 (N): ----- -0.705 ----- ----- ----- -0.384 RESID 192 (H): ----- -0.311 ----- ----- ----- -0.449 RESID 193 (I): ----- -0.480 ----- ----- ----- 0.315 RESID 194 (D): ----- -0.153 ----- ----- ----- -0.723 RESID 195 (Q): ----- -0.254 ----- ----- ----- -0.310 RESID 196 (T): ----- -0.194 ----- ----- ----- -0.065 RESID 197 (T): ----- 0.716 ----- ----- ----- -0.339 RESID 198 (T): ----- -0.089 ----- ----- ----- 0.434 RESID 199 (W): ----- 0.123 ----- ----- ----- -0.212 RESID 200 (Q): ----- -0.436 ----- ----- ----- 0.664 RESID 201 (D): ----- -2.667 ----- ----- ----- -0.503 RESID 202 (P): ----- -0.667 ----- ----- ----- ----- RESID 203 (R): ----- -0.684 ----- ----- ----- 0.072 RESID 204 (K): ----- -0.612 ----- ----- ----- -0.791 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.615 ppm Count: 34 Average Difference: 0.361 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 31 Average Difference: 0.025 +/- 0.479 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.245 -0.224 RESID 171 (V): H 7.178 7.178 8.026 -0.848 RESID 172 (P): HA 4.134 4.134 4.421 -0.287 RESID 173 (L): HA 4.008 4.008 4.706 -0.698 RESID 173 (L): H 8.380 8.380 7.492 0.888 RESID 174 (P): HA 4.270 4.270 4.424 -0.154 RESID 175 (A): HA 3.986 3.986 4.293 -0.307 RESID 175 (A): H 8.264 8.264 8.525 -0.261 RESID 176 (G): H 8.592 8.592 8.410 0.182 RESID 177 (W): HA 5.507 5.507 4.932 0.575 RESID 177 (W): H 7.519 7.519 7.456 0.063 RESID 178 (E): HA 4.527 4.527 4.368 0.159 RESID 178 (E): H 9.269 9.269 8.203 1.066 RESID 179 (M): HA 4.228 4.228 4.226 0.002 RESID 179 (M): H 8.833 8.833 8.396 0.437 RESID 180 (A): HA 4.150 4.150 4.403 -0.253 RESID 180 (A): H 8.195 8.195 8.412 -0.217 RESID 181 (K): HA 5.245 5.245 4.538 0.707 RESID 181 (K): H 7.878 7.878 8.295 -0.417 RESID 182 (T): HA 4.232 4.232 4.686 -0.454 RESID 182 (T): H 9.008 9.008 8.657 0.351 RESID 183 (S): HA 4.065 4.065 4.286 -0.221 RESID 183 (S): H 8.473 8.473 8.995 -0.522 RESID 184 (S): HA 4.405 4.405 4.408 -0.003 RESID 184 (S): H 7.975 7.975 7.954 0.021 RESID 185 (G): H 7.972 7.972 8.185 -0.213 RESID 186 (Q): HA 4.221 4.221 4.646 -0.425 RESID 186 (Q): H 7.379 7.379 7.839 -0.460 RESID 187 (R): HA 4.239 4.239 4.674 -0.435 RESID 187 (R): H 8.775 8.775 8.789 -0.014 RESID 188 (Y): HA 4.467 4.467 3.920 0.547 RESID 188 (Y): H 8.452 8.452 7.695 0.757 RESID 189 (F): HA 5.102 5.102 4.527 0.575 RESID 189 (F): H 8.695 8.695 8.540 0.155 RESID 190 (L): HA 4.531 4.531 5.132 -0.601 RESID 190 (L): H 9.185 9.185 7.790 1.395 RESID 191 (N): HA 3.691 3.691 5.560 -1.869 RESID 191 (N): H 8.135 8.135 8.755 -0.620 RESID 192 (H): HA 4.076 4.076 4.466 -0.390 RESID 192 (H): H 8.502 8.502 8.897 -0.395 RESID 193 (I): HA 3.611 3.611 4.141 -0.530 RESID 193 (I): H 8.024 8.024 7.937 0.087 RESID 194 (D): HA 4.352 4.352 4.685 -0.333 RESID 194 (D): H 6.873 6.873 7.878 -1.004 RESID 195 (Q): HA 3.620 3.620 3.879 -0.259 RESID 195 (Q): H 7.575 7.575 8.309 -0.734 RESID 196 (T): HA 4.413 4.413 4.565 -0.152 RESID 196 (T): H 7.632 7.632 7.404 0.228 RESID 197 (T): HA 5.298 5.298 4.789 0.509 RESID 197 (T): H 8.056 8.056 8.424 -0.368 RESID 198 (T): HA 4.633 4.633 4.819 -0.186 RESID 198 (T): H 9.007 9.007 8.988 0.019 RESID 199 (W): HA 4.886 4.886 4.864 0.022 RESID 199 (W): H 8.518 8.518 8.773 -0.255 RESID 200 (Q): HA 4.017 4.017 4.535 -0.518 RESID 200 (Q): H 8.453 8.453 7.682 0.771 RESID 201 (D): HA 2.364 2.364 4.896 -2.532 RESID 201 (D): H 8.083 8.083 8.576 -0.493 RESID 202 (P): HA 3.786 3.786 4.382 -0.596 RESID 203 (R): HA 3.718 3.718 4.292 -0.574 RESID 203 (R): H 8.145 8.145 8.752 -0.607 RESID 204 (K): HA 3.735 3.735 4.377 -0.642 RESID 204 (K): H 6.954 6.954 7.946 -0.992 N HA C CA CB H RESID 172 (P): ----- -0.287 ----- ----- ----- ----- RESID 173 (L): ----- -0.698 ----- ----- ----- 0.888 RESID 174 (P): ----- -0.154 ----- ----- ----- ----- RESID 175 (A): ----- -0.307 ----- ----- ----- -0.261 RESID 176 (G): ----- ----- ----- ----- ----- 0.182 RESID 177 (W): ----- 0.575 ----- ----- ----- 0.063 RESID 178 (E): ----- 0.159 ----- ----- ----- 1.066 RESID 179 (M): ----- 0.002 ----- ----- ----- 0.437 RESID 180 (A): ----- -0.253 ----- ----- ----- -0.217 RESID 181 (K): ----- 0.707 ----- ----- ----- -0.417 RESID 182 (T): ----- -0.454 ----- ----- ----- 0.351 RESID 183 (S): ----- -0.221 ----- ----- ----- -0.522 RESID 184 (S): ----- -0.003 ----- ----- ----- 0.021 RESID 185 (G): ----- ----- ----- ----- ----- -0.213 RESID 186 (Q): ----- -0.425 ----- ----- ----- -0.460 RESID 187 (R): ----- -0.435 ----- ----- ----- -0.014 RESID 188 (Y): ----- 0.547 ----- ----- ----- 0.757 RESID 189 (F): ----- 0.575 ----- ----- ----- 0.155 RESID 190 (L): ----- -0.601 ----- ----- ----- 1.395 RESID 191 (N): ----- -1.869 ----- ----- ----- -0.620 RESID 192 (H): ----- -0.390 ----- ----- ----- -0.395 RESID 193 (I): ----- -0.530 ----- ----- ----- 0.087 RESID 194 (D): ----- -0.333 ----- ----- ----- -1.004 RESID 195 (Q): ----- -0.259 ----- ----- ----- -0.734 RESID 196 (T): ----- -0.152 ----- ----- ----- 0.228 RESID 197 (T): ----- 0.509 ----- ----- ----- -0.368 RESID 198 (T): ----- -0.186 ----- ----- ----- 0.019 RESID 199 (W): ----- 0.022 ----- ----- ----- -0.255 RESID 200 (Q): ----- -0.518 ----- ----- ----- 0.771 RESID 201 (D): ----- -2.532 ----- ----- ----- -0.493 RESID 202 (P): ----- -0.596 ----- ----- ----- ----- RESID 203 (R): ----- -0.574 ----- ----- ----- -0.607 RESID 204 (K): ----- -0.642 ----- ----- ----- -0.992 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.685 ppm Count: 34 Average Difference: 0.308 +/- 0.621 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: 0.593 ppm Count: 31 Average Difference: 0.065 +/- 0.599 ppm ############################################################################ For conformer 17: 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 8.001 -0.823 RESID 172 (P): HA 4.134 4.134 4.343 -0.209 RESID 173 (L): HA 4.008 4.008 4.659 -0.651 RESID 173 (L): H 8.380 8.380 7.433 0.947 RESID 174 (P): HA 4.270 4.270 4.662 -0.392 RESID 175 (A): HA 3.986 3.986 4.335 -0.349 RESID 175 (A): H 8.264 8.264 8.377 -0.113 RESID 176 (G): H 8.592 8.592 8.572 0.020 RESID 177 (W): HA 5.507 5.507 5.743 -0.236 RESID 177 (W): H 7.519 7.519 7.426 0.093 RESID 178 (E): HA 4.527 4.527 4.630 -0.103 RESID 178 (E): H 9.269 9.269 9.002 0.267 RESID 179 (M): HA 4.228 4.228 4.528 -0.300 RESID 179 (M): H 8.833 8.833 8.690 0.143 RESID 180 (A): HA 4.150 4.150 4.359 -0.209 RESID 180 (A): H 8.195 8.195 8.357 -0.162 RESID 181 (K): HA 5.245 5.245 4.888 0.357 RESID 181 (K): H 7.878 7.878 7.973 -0.095 RESID 182 (T): HA 4.232 4.232 4.685 -0.453 RESID 182 (T): H 9.008 9.008 8.776 0.232 RESID 183 (S): HA 4.065 4.065 4.331 -0.266 RESID 183 (S): H 8.473 8.473 8.946 -0.473 RESID 184 (S): HA 4.405 4.405 4.465 -0.060 RESID 184 (S): H 7.975 7.975 7.985 -0.010 RESID 185 (G): H 7.972 7.972 8.071 -0.099 RESID 186 (Q): HA 4.221 4.221 4.693 -0.472 RESID 186 (Q): H 7.379 7.379 7.930 -0.551 RESID 187 (R): HA 4.239 4.239 4.980 -0.741 RESID 187 (R): H 8.775 8.775 8.858 -0.083 RESID 188 (Y): HA 4.467 4.467 4.858 -0.391 RESID 188 (Y): H 8.452 8.452 7.899 0.553 RESID 189 (F): HA 5.102 5.102 5.445 -0.343 RESID 189 (F): H 8.695 8.695 8.390 0.305 RESID 190 (L): HA 4.531 4.531 4.738 -0.207 RESID 190 (L): H 9.185 9.185 8.383 0.802 RESID 191 (N): HA 3.691 3.691 4.510 -0.819 RESID 191 (N): H 8.135 8.135 8.748 -0.613 RESID 192 (H): HA 4.076 4.076 4.399 -0.323 RESID 192 (H): H 8.502 8.502 9.051 -0.549 RESID 193 (I): HA 3.611 3.611 3.933 -0.322 RESID 193 (I): H 8.024 8.024 7.797 0.227 RESID 194 (D): HA 4.352 4.352 4.578 -0.226 RESID 194 (D): H 6.873 6.873 8.109 -1.236 RESID 195 (Q): HA 3.620 3.620 3.923 -0.303 RESID 195 (Q): H 7.575 7.575 8.166 -0.591 RESID 196 (T): HA 4.413 4.413 4.471 -0.058 RESID 196 (T): H 7.632 7.632 7.386 0.246 RESID 197 (T): HA 5.298 5.298 4.428 0.870 RESID 197 (T): H 8.056 8.056 8.455 -0.399 RESID 198 (T): HA 4.633 4.633 4.741 -0.108 RESID 198 (T): H 9.007 9.007 8.418 0.589 RESID 199 (W): HA 4.886 4.886 4.692 0.194 RESID 199 (W): H 8.518 8.518 8.714 -0.196 RESID 200 (Q): HA 4.017 4.017 4.399 -0.382 RESID 200 (Q): H 8.453 8.453 7.851 0.602 RESID 201 (D): HA 2.364 2.364 4.500 -2.136 RESID 201 (D): H 8.083 8.083 8.639 -0.556 RESID 202 (P): HA 3.786 3.786 4.396 -0.610 RESID 203 (R): HA 3.718 3.718 4.297 -0.579 RESID 203 (R): H 8.145 8.145 8.255 -0.110 RESID 204 (K): HA 3.735 3.735 4.187 -0.452 RESID 204 (K): H 6.954 6.954 8.385 -1.431 N HA C CA CB H RESID 172 (P): ----- -0.209 ----- ----- ----- ----- RESID 173 (L): ----- -0.651 ----- ----- ----- 0.947 RESID 174 (P): ----- -0.392 ----- ----- ----- ----- RESID 175 (A): ----- -0.349 ----- ----- ----- -0.113 RESID 176 (G): ----- ----- ----- ----- ----- 0.020 RESID 177 (W): ----- -0.236 ----- ----- ----- 0.093 RESID 178 (E): ----- -0.103 ----- ----- ----- 0.267 RESID 179 (M): ----- -0.300 ----- ----- ----- 0.143 RESID 180 (A): ----- -0.209 ----- ----- ----- -0.162 RESID 181 (K): ----- 0.357 ----- ----- ----- -0.095 RESID 182 (T): ----- -0.453 ----- ----- ----- 0.232 RESID 183 (S): ----- -0.266 ----- ----- ----- -0.473 RESID 184 (S): ----- -0.060 ----- ----- ----- -0.010 RESID 185 (G): ----- ----- ----- ----- ----- -0.099 RESID 186 (Q): ----- -0.472 ----- ----- ----- -0.551 RESID 187 (R): ----- -0.741 ----- ----- ----- -0.083 RESID 188 (Y): ----- -0.391 ----- ----- ----- 0.553 RESID 189 (F): ----- -0.343 ----- ----- ----- 0.305 RESID 190 (L): ----- -0.207 ----- ----- ----- 0.802 RESID 191 (N): ----- -0.819 ----- ----- ----- -0.613 RESID 192 (H): ----- -0.323 ----- ----- ----- -0.549 RESID 193 (I): ----- -0.322 ----- ----- ----- 0.227 RESID 194 (D): ----- -0.226 ----- ----- ----- -1.236 RESID 195 (Q): ----- -0.303 ----- ----- ----- -0.591 RESID 196 (T): ----- -0.058 ----- ----- ----- 0.246 RESID 197 (T): ----- 0.870 ----- ----- ----- -0.399 RESID 198 (T): ----- -0.108 ----- ----- ----- 0.589 RESID 199 (W): ----- 0.194 ----- ----- ----- -0.196 RESID 200 (Q): ----- -0.382 ----- ----- ----- 0.602 RESID 201 (D): ----- -2.136 ----- ----- ----- -0.556 RESID 202 (P): ----- -0.610 ----- ----- ----- ----- RESID 203 (R): ----- -0.579 ----- ----- ----- -0.110 RESID 204 (K): ----- -0.452 ----- ----- ----- -1.431 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.552 ppm Count: 34 Average Difference: 0.331 +/- 0.448 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: 0.548 ppm Count: 31 Average Difference: 0.099 +/- 0.548 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.223 -0.202 RESID 171 (V): H 7.178 7.178 7.898 -0.720 RESID 172 (P): HA 4.134 4.134 4.253 -0.119 RESID 173 (L): HA 4.008 4.008 4.611 -0.603 RESID 173 (L): H 8.380 8.380 7.239 1.141 RESID 174 (P): HA 4.270 4.270 4.425 -0.155 RESID 175 (A): HA 3.986 3.986 4.354 -0.368 RESID 175 (A): H 8.264 8.264 8.467 -0.203 RESID 176 (G): H 8.592 8.592 8.722 -0.130 RESID 177 (W): HA 5.507 5.507 5.778 -0.271 RESID 177 (W): H 7.519 7.519 7.512 0.007 RESID 178 (E): HA 4.527 4.527 4.783 -0.256 RESID 178 (E): H 9.269 9.269 9.053 0.216 RESID 179 (M): HA 4.228 4.228 4.712 -0.484 RESID 179 (M): H 8.833 8.833 8.820 0.013 RESID 180 (A): HA 4.150 4.150 4.479 -0.329 RESID 180 (A): H 8.195 8.195 8.577 -0.382 RESID 181 (K): HA 5.245 5.245 4.928 0.317 RESID 181 (K): H 7.878 7.878 8.167 -0.289 RESID 182 (T): HA 4.232 4.232 4.617 -0.385 RESID 182 (T): H 9.008 9.008 8.760 0.248 RESID 183 (S): HA 4.065 4.065 4.299 -0.234 RESID 183 (S): H 8.473 8.473 8.796 -0.323 RESID 184 (S): HA 4.405 4.405 4.465 -0.060 RESID 184 (S): H 7.975 7.975 7.850 0.125 RESID 185 (G): H 7.972 7.972 8.012 -0.040 RESID 186 (Q): HA 4.221 4.221 4.694 -0.473 RESID 186 (Q): H 7.379 7.379 7.717 -0.338 RESID 187 (R): HA 4.239 4.239 4.963 -0.724 RESID 187 (R): H 8.775 8.775 8.956 -0.181 RESID 188 (Y): HA 4.467 4.467 4.738 -0.271 RESID 188 (Y): H 8.452 8.452 7.733 0.719 RESID 189 (F): HA 5.102 5.102 5.529 -0.427 RESID 189 (F): H 8.695 8.695 9.045 -0.350 RESID 190 (L): HA 4.531 4.531 4.906 -0.375 RESID 190 (L): H 9.185 9.185 8.720 0.465 RESID 191 (N): HA 3.691 3.691 4.592 -0.901 RESID 191 (N): H 8.135 8.135 8.668 -0.533 RESID 192 (H): HA 4.076 4.076 4.447 -0.371 RESID 192 (H): H 8.502 8.502 9.014 -0.512 RESID 193 (I): HA 3.611 3.611 4.001 -0.390 RESID 193 (I): H 8.024 8.024 7.733 0.291 RESID 194 (D): HA 4.352 4.352 4.640 -0.288 RESID 194 (D): H 6.873 6.873 8.017 -1.144 RESID 195 (Q): HA 3.620 3.620 3.945 -0.325 RESID 195 (Q): H 7.575 7.575 8.272 -0.697 RESID 196 (T): HA 4.413 4.413 4.508 -0.095 RESID 196 (T): H 7.632 7.632 7.366 0.266 RESID 197 (T): HA 5.298 5.298 4.867 0.431 RESID 197 (T): H 8.056 8.056 8.352 -0.296 RESID 198 (T): HA 4.633 4.633 4.739 -0.106 RESID 198 (T): H 9.007 9.007 9.052 -0.045 RESID 199 (W): HA 4.886 4.886 4.699 0.187 RESID 199 (W): H 8.518 8.518 8.639 -0.121 RESID 200 (Q): HA 4.017 4.017 4.430 -0.413 RESID 200 (Q): H 8.453 8.453 7.708 0.745 RESID 201 (D): HA 2.364 2.364 4.848 -2.484 RESID 201 (D): H 8.083 8.083 8.621 -0.538 RESID 202 (P): HA 3.786 3.786 4.402 -0.616 RESID 203 (R): HA 3.718 3.718 4.027 -0.309 RESID 203 (R): H 8.145 8.145 8.234 -0.089 RESID 204 (K): HA 3.735 3.735 4.183 -0.448 RESID 204 (K): H 6.954 6.954 7.813 -0.859 N HA C CA CB H RESID 172 (P): ----- -0.119 ----- ----- ----- ----- RESID 173 (L): ----- -0.603 ----- ----- ----- 1.141 RESID 174 (P): ----- -0.155 ----- ----- ----- ----- RESID 175 (A): ----- -0.368 ----- ----- ----- -0.203 RESID 176 (G): ----- ----- ----- ----- ----- -0.130 RESID 177 (W): ----- -0.271 ----- ----- ----- 0.007 RESID 178 (E): ----- -0.256 ----- ----- ----- 0.216 RESID 179 (M): ----- -0.484 ----- ----- ----- 0.013 RESID 180 (A): ----- -0.329 ----- ----- ----- -0.382 RESID 181 (K): ----- 0.317 ----- ----- ----- -0.289 RESID 182 (T): ----- -0.385 ----- ----- ----- 0.248 RESID 183 (S): ----- -0.234 ----- ----- ----- -0.323 RESID 184 (S): ----- -0.060 ----- ----- ----- 0.125 RESID 185 (G): ----- ----- ----- ----- ----- -0.040 RESID 186 (Q): ----- -0.473 ----- ----- ----- -0.338 RESID 187 (R): ----- -0.724 ----- ----- ----- -0.181 RESID 188 (Y): ----- -0.271 ----- ----- ----- 0.719 RESID 189 (F): ----- -0.427 ----- ----- ----- -0.350 RESID 190 (L): ----- -0.375 ----- ----- ----- 0.465 RESID 191 (N): ----- -0.901 ----- ----- ----- -0.533 RESID 192 (H): ----- -0.371 ----- ----- ----- -0.512 RESID 193 (I): ----- -0.390 ----- ----- ----- 0.291 RESID 194 (D): ----- -0.288 ----- ----- ----- -1.144 RESID 195 (Q): ----- -0.325 ----- ----- ----- -0.697 RESID 196 (T): ----- -0.095 ----- ----- ----- 0.266 RESID 197 (T): ----- 0.431 ----- ----- ----- -0.296 RESID 198 (T): ----- -0.106 ----- ----- ----- -0.045 RESID 199 (W): ----- 0.187 ----- ----- ----- -0.121 RESID 200 (Q): ----- -0.413 ----- ----- ----- 0.745 RESID 201 (D): ----- -2.484 ----- ----- ----- -0.538 RESID 202 (P): ----- -0.616 ----- ----- ----- ----- RESID 203 (R): ----- -0.309 ----- ----- ----- -0.089 RESID 204 (K): ----- -0.448 ----- ----- ----- -0.859 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: 34 Average Difference: 0.368 +/- 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: 0.493 ppm Count: 31 Average Difference: 0.115 +/- 0.487 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.164 -0.143 RESID 171 (V): H 7.178 7.178 7.992 -0.814 RESID 172 (P): HA 4.134 4.134 4.259 -0.125 RESID 173 (L): HA 4.008 4.008 4.531 -0.523 RESID 173 (L): H 8.380 8.380 7.182 1.198 RESID 174 (P): HA 4.270 4.270 4.424 -0.154 RESID 175 (A): HA 3.986 3.986 4.368 -0.382 RESID 175 (A): H 8.264 8.264 8.409 -0.145 RESID 176 (G): H 8.592 8.592 8.404 0.188 RESID 177 (W): HA 5.507 5.507 5.689 -0.182 RESID 177 (W): H 7.519 7.519 7.534 -0.015 RESID 178 (E): HA 4.527 4.527 4.719 -0.192 RESID 178 (E): H 9.269 9.269 9.141 0.128 RESID 179 (M): HA 4.228 4.228 4.864 -0.636 RESID 179 (M): H 8.833 8.833 8.708 0.125 RESID 180 (A): HA 4.150 4.150 4.421 -0.271 RESID 180 (A): H 8.195 8.195 8.369 -0.174 RESID 181 (K): HA 5.245 5.245 5.307 -0.062 RESID 181 (K): H 7.878 7.878 8.080 -0.202 RESID 182 (T): HA 4.232 4.232 4.687 -0.455 RESID 182 (T): H 9.008 9.008 8.996 0.012 RESID 183 (S): HA 4.065 4.065 4.282 -0.217 RESID 183 (S): H 8.473 8.473 8.949 -0.476 RESID 184 (S): HA 4.405 4.405 4.468 -0.063 RESID 184 (S): H 7.975 7.975 7.773 0.202 RESID 185 (G): H 7.972 7.972 7.869 0.103 RESID 186 (Q): HA 4.221 4.221 4.786 -0.565 RESID 186 (Q): H 7.379 7.379 7.866 -0.487 RESID 187 (R): HA 4.239 4.239 4.997 -0.758 RESID 187 (R): H 8.775 8.775 8.841 -0.066 RESID 188 (Y): HA 4.467 4.467 4.705 -0.238 RESID 188 (Y): H 8.452 8.452 7.788 0.664 RESID 189 (F): HA 5.102 5.102 5.405 -0.303 RESID 189 (F): H 8.695 8.695 8.816 -0.121 RESID 190 (L): HA 4.531 4.531 4.877 -0.346 RESID 190 (L): H 9.185 9.185 8.162 1.023 RESID 191 (N): HA 3.691 3.691 4.689 -0.998 RESID 191 (N): H 8.135 8.135 8.745 -0.610 RESID 192 (H): HA 4.076 4.076 4.361 -0.285 RESID 192 (H): H 8.502 8.502 8.859 -0.357 RESID 193 (I): HA 3.611 3.611 3.981 -0.370 RESID 193 (I): H 8.024 8.024 7.856 0.168 RESID 194 (D): HA 4.352 4.352 4.666 -0.314 RESID 194 (D): H 6.873 6.873 8.208 -1.335 RESID 195 (Q): HA 3.620 3.620 3.992 -0.372 RESID 195 (Q): H 7.575 7.575 8.320 -0.745 RESID 196 (T): HA 4.413 4.413 4.508 -0.095 RESID 196 (T): H 7.632 7.632 7.409 0.223 RESID 197 (T): HA 5.298 5.298 4.877 0.421 RESID 197 (T): H 8.056 8.056 8.525 -0.469 RESID 198 (T): HA 4.633 4.633 4.712 -0.079 RESID 198 (T): H 9.007 9.007 9.025 -0.018 RESID 199 (W): HA 4.886 4.886 4.716 0.170 RESID 199 (W): H 8.518 8.518 8.712 -0.194 RESID 200 (Q): HA 4.017 4.017 4.450 -0.433 RESID 200 (Q): H 8.453 8.453 7.738 0.715 RESID 201 (D): HA 2.364 2.364 5.077 -2.713 RESID 201 (D): H 8.083 8.083 8.656 -0.573 RESID 202 (P): HA 3.786 3.786 4.298 -0.512 RESID 203 (R): HA 3.718 3.718 4.246 -0.528 RESID 203 (R): H 8.145 8.145 8.614 -0.469 RESID 204 (K): HA 3.735 3.735 4.353 -0.618 RESID 204 (K): H 6.954 6.954 7.764 -0.810 N HA C CA CB H RESID 172 (P): ----- -0.125 ----- ----- ----- ----- RESID 173 (L): ----- -0.523 ----- ----- ----- 1.198 RESID 174 (P): ----- -0.154 ----- ----- ----- ----- RESID 175 (A): ----- -0.382 ----- ----- ----- -0.145 RESID 176 (G): ----- ----- ----- ----- ----- 0.188 RESID 177 (W): ----- -0.182 ----- ----- ----- -0.015 RESID 178 (E): ----- -0.192 ----- ----- ----- 0.128 RESID 179 (M): ----- -0.636 ----- ----- ----- 0.125 RESID 180 (A): ----- -0.271 ----- ----- ----- -0.174 RESID 181 (K): ----- -0.062 ----- ----- ----- -0.202 RESID 182 (T): ----- -0.455 ----- ----- ----- 0.012 RESID 183 (S): ----- -0.217 ----- ----- ----- -0.476 RESID 184 (S): ----- -0.063 ----- ----- ----- 0.202 RESID 185 (G): ----- ----- ----- ----- ----- 0.103 RESID 186 (Q): ----- -0.565 ----- ----- ----- -0.487 RESID 187 (R): ----- -0.758 ----- ----- ----- -0.066 RESID 188 (Y): ----- -0.238 ----- ----- ----- 0.664 RESID 189 (F): ----- -0.303 ----- ----- ----- -0.121 RESID 190 (L): ----- -0.346 ----- ----- ----- 1.023 RESID 191 (N): ----- -0.998 ----- ----- ----- -0.610 RESID 192 (H): ----- -0.285 ----- ----- ----- -0.357 RESID 193 (I): ----- -0.370 ----- ----- ----- 0.168 RESID 194 (D): ----- -0.314 ----- ----- ----- -1.335 RESID 195 (Q): ----- -0.372 ----- ----- ----- -0.745 RESID 196 (T): ----- -0.095 ----- ----- ----- 0.223 RESID 197 (T): ----- 0.421 ----- ----- ----- -0.469 RESID 198 (T): ----- -0.079 ----- ----- ----- -0.018 RESID 199 (W): ----- 0.170 ----- ----- ----- -0.194 RESID 200 (Q): ----- -0.433 ----- ----- ----- 0.715 RESID 201 (D): ----- -2.713 ----- ----- ----- -0.573 RESID 202 (P): ----- -0.512 ----- ----- ----- ----- RESID 203 (R): ----- -0.528 ----- ----- ----- -0.469 RESID 204 (K): ----- -0.618 ----- ----- ----- -0.810 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.621 ppm Count: 34 Average Difference: 0.391 +/- 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: 0.544 ppm Count: 31 Average Difference: 0.107 +/- 0.542 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 171 (V): HA 4.021 4.021 4.138 -0.117 RESID 171 (V): H 7.178 7.178 7.984 -0.806 RESID 172 (P): HA 4.134 4.134 4.282 -0.148 RESID 173 (L): HA 4.008 4.008 4.674 -0.666 RESID 173 (L): H 8.380 8.380 7.383 0.997 RESID 174 (P): HA 4.270 4.270 4.428 -0.158 RESID 175 (A): HA 3.986 3.986 4.383 -0.397 RESID 175 (A): H 8.264 8.264 8.487 -0.223 RESID 176 (G): H 8.592 8.592 8.567 0.025 RESID 177 (W): HA 5.507 5.507 5.807 -0.300 RESID 177 (W): H 7.519 7.519 7.577 -0.058 RESID 178 (E): HA 4.527 4.527 4.734 -0.207 RESID 178 (E): H 9.269 9.269 8.837 0.432 RESID 179 (M): HA 4.228 4.228 4.685 -0.457 RESID 179 (M): H 8.833 8.833 8.785 0.048 RESID 180 (A): HA 4.150 4.150 4.490 -0.340 RESID 180 (A): H 8.195 8.195 8.444 -0.249 RESID 181 (K): HA 5.245 5.245 4.634 0.611 RESID 181 (K): H 7.878 7.878 8.393 -0.515 RESID 182 (T): HA 4.232 4.232 4.645 -0.413 RESID 182 (T): H 9.008 9.008 8.517 0.491 RESID 183 (S): HA 4.065 4.065 4.282 -0.217 RESID 183 (S): H 8.473 8.473 8.940 -0.467 RESID 184 (S): HA 4.405 4.405 4.425 -0.020 RESID 184 (S): H 7.975 7.975 7.993 -0.018 RESID 185 (G): H 7.972 7.972 7.752 0.220 RESID 186 (Q): HA 4.221 4.221 4.754 -0.533 RESID 186 (Q): H 7.379 7.379 7.778 -0.399 RESID 187 (R): HA 4.239 4.239 5.179 -0.940 RESID 187 (R): H 8.775 8.775 8.857 -0.082 RESID 188 (Y): HA 4.467 4.467 4.669 -0.202 RESID 188 (Y): H 8.452 8.452 7.857 0.595 RESID 189 (F): HA 5.102 5.102 5.339 -0.237 RESID 189 (F): H 8.695 8.695 8.278 0.417 RESID 190 (L): HA 4.531 4.531 4.759 -0.228 RESID 190 (L): H 9.185 9.185 8.695 0.490 RESID 191 (N): HA 3.691 3.691 4.232 -0.541 RESID 191 (N): H 8.135 8.135 8.360 -0.225 RESID 192 (H): HA 4.076 4.076 4.456 -0.380 RESID 192 (H): H 8.502 8.502 8.822 -0.320 RESID 193 (I): HA 3.611 3.611 3.970 -0.359 RESID 193 (I): H 8.024 8.024 7.668 0.356 RESID 194 (D): HA 4.352 4.352 4.510 -0.158 RESID 194 (D): H 6.873 6.873 7.798 -0.925 RESID 195 (Q): HA 3.620 3.620 3.941 -0.321 RESID 195 (Q): H 7.575 7.575 8.002 -0.427 RESID 196 (T): HA 4.413 4.413 4.571 -0.158 RESID 196 (T): H 7.632 7.632 7.374 0.258 RESID 197 (T): HA 5.298 5.298 4.534 0.764 RESID 197 (T): H 8.056 8.056 8.468 -0.412 RESID 198 (T): HA 4.633 4.633 4.673 -0.040 RESID 198 (T): H 9.007 9.007 8.193 0.814 RESID 199 (W): HA 4.886 4.886 4.717 0.169 RESID 199 (W): H 8.518 8.518 8.694 -0.176 RESID 200 (Q): HA 4.017 4.017 4.377 -0.360 RESID 200 (Q): H 8.453 8.453 7.671 0.782 RESID 201 (D): HA 2.364 2.364 4.733 -2.369 RESID 201 (D): H 8.083 8.083 8.630 -0.547 RESID 202 (P): HA 3.786 3.786 4.347 -0.561 RESID 203 (R): HA 3.718 3.718 4.207 -0.489 RESID 203 (R): H 8.145 8.145 8.147 -0.002 RESID 204 (K): HA 3.735 3.735 4.163 -0.428 RESID 204 (K): H 6.954 6.954 8.050 -1.096 N HA C CA CB H RESID 172 (P): ----- -0.148 ----- ----- ----- ----- RESID 173 (L): ----- -0.666 ----- ----- ----- 0.997 RESID 174 (P): ----- -0.158 ----- ----- ----- ----- RESID 175 (A): ----- -0.397 ----- ----- ----- -0.223 RESID 176 (G): ----- ----- ----- ----- ----- 0.025 RESID 177 (W): ----- -0.300 ----- ----- ----- -0.058 RESID 178 (E): ----- -0.207 ----- ----- ----- 0.432 RESID 179 (M): ----- -0.457 ----- ----- ----- 0.048 RESID 180 (A): ----- -0.340 ----- ----- ----- -0.249 RESID 181 (K): ----- 0.611 ----- ----- ----- -0.515 RESID 182 (T): ----- -0.413 ----- ----- ----- 0.491 RESID 183 (S): ----- -0.217 ----- ----- ----- -0.467 RESID 184 (S): ----- -0.020 ----- ----- ----- -0.018 RESID 185 (G): ----- ----- ----- ----- ----- 0.220 RESID 186 (Q): ----- -0.533 ----- ----- ----- -0.399 RESID 187 (R): ----- -0.940 ----- ----- ----- -0.082 RESID 188 (Y): ----- -0.202 ----- ----- ----- 0.595 RESID 189 (F): ----- -0.237 ----- ----- ----- 0.417 RESID 190 (L): ----- -0.228 ----- ----- ----- 0.490 RESID 191 (N): ----- -0.541 ----- ----- ----- -0.225 RESID 192 (H): ----- -0.380 ----- ----- ----- -0.320 RESID 193 (I): ----- -0.359 ----- ----- ----- 0.356 RESID 194 (D): ----- -0.158 ----- ----- ----- -0.925 RESID 195 (Q): ----- -0.321 ----- ----- ----- -0.427 RESID 196 (T): ----- -0.158 ----- ----- ----- 0.258 RESID 197 (T): ----- 0.764 ----- ----- ----- -0.412 RESID 198 (T): ----- -0.040 ----- ----- ----- 0.814 RESID 199 (W): ----- 0.169 ----- ----- ----- -0.176 RESID 200 (Q): ----- -0.360 ----- ----- ----- 0.782 RESID 201 (D): ----- -2.369 ----- ----- ----- -0.547 RESID 202 (P): ----- -0.561 ----- ----- ----- ----- RESID 203 (R): ----- -0.489 ----- ----- ----- -0.002 RESID 204 (K): ----- -0.428 ----- ----- ----- -1.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.582 ppm Count: 34 Average Difference: 0.330 +/- 0.487 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: 31 Average Difference: 0.033 +/- 0.516 ppm