For BMRB entry 19823: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.686 0.205 RESID 2 (I): H 9.084 9.084 8.094 0.990 RESID 3 (G): H 8.699 8.699 8.034 0.665 RESID 4 (D): HA 5.150 5.150 4.668 0.482 RESID 4 (D): H 8.972 8.972 8.635 0.337 RESID 5 (S): HA 3.235 3.235 4.324 -1.089 RESID 5 (S): H 7.597 7.597 7.714 -0.117 RESID 6 (G): H 8.185 8.185 8.331 -0.146 RESID 7 (L): HA 4.838 4.838 4.613 0.225 RESID 7 (L): H 9.402 9.402 7.899 1.503 RESID 8 (R): HA 4.003 4.003 3.978 0.025 RESID 8 (R): H 8.869 8.869 8.775 0.094 RESID 9 (E): HA 3.382 3.382 3.700 -0.318 RESID 9 (E): H 7.985 7.985 8.166 -0.181 RESID 10 (S): HA 4.685 4.685 4.613 0.072 RESID 10 (S): H 7.851 7.851 7.732 0.119 RESID 11 (M): HA 4.569 4.569 4.397 0.172 RESID 11 (M): H 8.899 8.899 8.718 0.181 RESID 12 (S): HA 4.724 4.724 4.417 0.307 RESID 12 (S): H 8.304 8.304 7.854 0.450 RESID 13 (S): HA 4.660 4.660 4.374 0.286 RESID 13 (S): H 7.669 7.669 7.679 -0.010 RESID 14 (Q): HA 4.486 4.486 4.340 0.146 RESID 14 (Q): H 8.919 8.919 8.442 0.477 RESID 15 (T): HA 4.646 4.646 4.532 0.114 RESID 15 (T): H 7.464 7.464 7.370 0.094 RESID 16 (Y): HA 5.135 5.135 4.929 0.206 RESID 16 (Y): H 8.053 8.053 7.849 0.204 RESID 17 (W): HA 5.487 5.487 5.048 0.439 RESID 17 (W): H 9.348 9.348 8.205 1.143 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.665 RESID 4 (D): ----- 0.482 ----- ----- ----- 0.337 RESID 5 (S): ----- -1.089 ----- ----- ----- -0.117 RESID 6 (G): ----- ----- ----- ----- ----- -0.146 RESID 7 (L): ----- 0.225 ----- ----- ----- 1.503 RESID 8 (R): ----- 0.025 ----- ----- ----- 0.094 RESID 9 (E): ----- -0.318 ----- ----- ----- -0.181 RESID 10 (S): ----- 0.072 ----- ----- ----- 0.119 RESID 11 (M): ----- 0.172 ----- ----- ----- 0.181 RESID 12 (S): ----- 0.307 ----- ----- ----- 0.450 RESID 13 (S): ----- 0.286 ----- ----- ----- -0.010 RESID 14 (Q): ----- 0.146 ----- ----- ----- 0.477 RESID 15 (T): ----- 0.114 ----- ----- ----- 0.094 RESID 16 (Y): ----- 0.206 ----- ----- ----- 0.204 RESID 17 (W): ----- 0.439 ----- ----- ----- 1.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 18 Average Difference: -0.055 +/- 0.404 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: 0.597 ppm Count: 16 Average Difference: -0.363 +/- 0.490 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.646 0.245 RESID 2 (I): H 9.084 9.084 8.084 1.000 RESID 3 (G): H 8.699 8.699 8.015 0.684 RESID 4 (D): HA 5.150 5.150 4.773 0.377 RESID 4 (D): H 8.972 8.972 8.665 0.307 RESID 5 (S): HA 3.235 3.235 4.260 -1.025 RESID 5 (S): H 7.597 7.597 7.680 -0.083 RESID 6 (G): H 8.185 8.185 8.348 -0.163 RESID 7 (L): HA 4.838 4.838 4.638 0.200 RESID 7 (L): H 9.402 9.402 7.978 1.424 RESID 8 (R): HA 4.003 4.003 3.705 0.298 RESID 8 (R): H 8.869 8.869 8.785 0.084 RESID 9 (E): HA 3.382 3.382 3.741 -0.359 RESID 9 (E): H 7.985 7.985 8.064 -0.079 RESID 10 (S): HA 4.685 4.685 4.743 -0.058 RESID 10 (S): H 7.851 7.851 7.594 0.257 RESID 11 (M): HA 4.569 4.569 4.323 0.246 RESID 11 (M): H 8.899 8.899 8.450 0.449 RESID 12 (S): HA 4.724 4.724 4.418 0.306 RESID 12 (S): H 8.304 8.304 8.020 0.284 RESID 13 (S): HA 4.660 4.660 4.353 0.307 RESID 13 (S): H 7.669 7.669 7.569 0.100 RESID 14 (Q): HA 4.486 4.486 4.364 0.122 RESID 14 (Q): H 8.919 8.919 8.383 0.536 RESID 15 (T): HA 4.646 4.646 4.558 0.088 RESID 15 (T): H 7.464 7.464 7.333 0.131 RESID 16 (Y): HA 5.135 5.135 4.935 0.200 RESID 16 (Y): H 8.053 8.053 7.876 0.177 RESID 17 (W): HA 5.487 5.487 5.042 0.445 RESID 17 (W): H 9.348 9.348 8.184 1.164 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.684 RESID 4 (D): ----- 0.377 ----- ----- ----- 0.307 RESID 5 (S): ----- -1.025 ----- ----- ----- -0.083 RESID 6 (G): ----- ----- ----- ----- ----- -0.163 RESID 7 (L): ----- 0.200 ----- ----- ----- 1.424 RESID 8 (R): ----- 0.298 ----- ----- ----- 0.084 RESID 9 (E): ----- -0.359 ----- ----- ----- -0.079 RESID 10 (S): ----- -0.058 ----- ----- ----- 0.257 RESID 11 (M): ----- 0.246 ----- ----- ----- 0.449 RESID 12 (S): ----- 0.306 ----- ----- ----- 0.284 RESID 13 (S): ----- 0.307 ----- ----- ----- 0.100 RESID 14 (Q): ----- 0.122 ----- ----- ----- 0.536 RESID 15 (T): ----- 0.088 ----- ----- ----- 0.131 RESID 16 (Y): ----- 0.200 ----- ----- ----- 0.177 RESID 17 (W): ----- 0.445 ----- ----- ----- 1.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 18 Average Difference: -0.064 +/- 0.395 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: 0.596 ppm Count: 16 Average Difference: -0.392 +/- 0.464 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.614 0.277 RESID 2 (I): H 9.084 9.084 7.779 1.305 RESID 3 (G): H 8.699 8.699 8.063 0.636 RESID 4 (D): HA 5.150 5.150 4.728 0.422 RESID 4 (D): H 8.972 8.972 8.597 0.375 RESID 5 (S): HA 3.235 3.235 4.329 -1.094 RESID 5 (S): H 7.597 7.597 7.753 -0.156 RESID 6 (G): H 8.185 8.185 8.340 -0.155 RESID 7 (L): HA 4.838 4.838 4.605 0.233 RESID 7 (L): H 9.402 9.402 7.939 1.463 RESID 8 (R): HA 4.003 4.003 3.683 0.320 RESID 8 (R): H 8.869 8.869 8.820 0.049 RESID 9 (E): HA 3.382 3.382 3.830 -0.448 RESID 9 (E): H 7.985 7.985 8.302 -0.317 RESID 10 (S): HA 4.685 4.685 4.767 -0.082 RESID 10 (S): H 7.851 7.851 7.607 0.244 RESID 11 (M): HA 4.569 4.569 4.279 0.290 RESID 11 (M): H 8.899 8.899 8.504 0.395 RESID 12 (S): HA 4.724 4.724 4.448 0.276 RESID 12 (S): H 8.304 8.304 7.997 0.307 RESID 13 (S): HA 4.660 4.660 4.370 0.290 RESID 13 (S): H 7.669 7.669 7.603 0.066 RESID 14 (Q): HA 4.486 4.486 4.312 0.174 RESID 14 (Q): H 8.919 8.919 8.558 0.361 RESID 15 (T): HA 4.646 4.646 4.429 0.217 RESID 15 (T): H 7.464 7.464 7.235 0.229 RESID 16 (Y): HA 5.135 5.135 4.997 0.138 RESID 16 (Y): H 8.053 8.053 8.046 0.007 RESID 17 (W): HA 5.487 5.487 5.020 0.467 RESID 17 (W): H 9.348 9.348 8.177 1.171 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.636 RESID 4 (D): ----- 0.422 ----- ----- ----- 0.375 RESID 5 (S): ----- -1.094 ----- ----- ----- -0.156 RESID 6 (G): ----- ----- ----- ----- ----- -0.155 RESID 7 (L): ----- 0.233 ----- ----- ----- 1.463 RESID 8 (R): ----- 0.320 ----- ----- ----- 0.049 RESID 9 (E): ----- -0.448 ----- ----- ----- -0.317 RESID 10 (S): ----- -0.082 ----- ----- ----- 0.244 RESID 11 (M): ----- 0.290 ----- ----- ----- 0.395 RESID 12 (S): ----- 0.276 ----- ----- ----- 0.307 RESID 13 (S): ----- 0.290 ----- ----- ----- 0.066 RESID 14 (Q): ----- 0.174 ----- ----- ----- 0.361 RESID 15 (T): ----- 0.217 ----- ----- ----- 0.229 RESID 16 (Y): ----- 0.138 ----- ----- ----- 0.007 RESID 17 (W): ----- 0.467 ----- ----- ----- 1.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 18 Average Difference: -0.068 +/- 0.421 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: 0.633 ppm Count: 16 Average Difference: -0.374 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.604 0.287 RESID 2 (I): H 9.084 9.084 8.049 1.035 RESID 3 (G): H 8.699 8.699 8.115 0.584 RESID 4 (D): HA 5.150 5.150 4.706 0.444 RESID 4 (D): H 8.972 8.972 8.562 0.410 RESID 5 (S): HA 3.235 3.235 4.320 -1.085 RESID 5 (S): H 7.597 7.597 7.659 -0.062 RESID 6 (G): H 8.185 8.185 8.327 -0.142 RESID 7 (L): HA 4.838 4.838 4.601 0.237 RESID 7 (L): H 9.402 9.402 7.935 1.467 RESID 8 (R): HA 4.003 4.003 3.747 0.256 RESID 8 (R): H 8.869 8.869 8.798 0.071 RESID 9 (E): HA 3.382 3.382 3.776 -0.394 RESID 9 (E): H 7.985 7.985 8.160 -0.175 RESID 10 (S): HA 4.685 4.685 4.664 0.021 RESID 10 (S): H 7.851 7.851 7.570 0.281 RESID 11 (M): HA 4.569 4.569 4.424 0.145 RESID 11 (M): H 8.899 8.899 8.484 0.415 RESID 12 (S): HA 4.724 4.724 4.479 0.245 RESID 12 (S): H 8.304 8.304 7.981 0.323 RESID 13 (S): HA 4.660 4.660 4.348 0.312 RESID 13 (S): H 7.669 7.669 8.123 -0.454 RESID 14 (Q): HA 4.486 4.486 4.370 0.116 RESID 14 (Q): H 8.919 8.919 8.423 0.496 RESID 15 (T): HA 4.646 4.646 4.429 0.217 RESID 15 (T): H 7.464 7.464 7.170 0.294 RESID 16 (Y): HA 5.135 5.135 4.945 0.190 RESID 16 (Y): H 8.053 8.053 7.877 0.176 RESID 17 (W): HA 5.487 5.487 5.032 0.455 RESID 17 (W): H 9.348 9.348 8.172 1.176 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.584 RESID 4 (D): ----- 0.444 ----- ----- ----- 0.410 RESID 5 (S): ----- -1.085 ----- ----- ----- -0.062 RESID 6 (G): ----- ----- ----- ----- ----- -0.142 RESID 7 (L): ----- 0.237 ----- ----- ----- 1.467 RESID 8 (R): ----- 0.256 ----- ----- ----- 0.071 RESID 9 (E): ----- -0.394 ----- ----- ----- -0.175 RESID 10 (S): ----- 0.021 ----- ----- ----- 0.281 RESID 11 (M): ----- 0.145 ----- ----- ----- 0.415 RESID 12 (S): ----- 0.245 ----- ----- ----- 0.323 RESID 13 (S): ----- 0.312 ----- ----- ----- -0.454 RESID 14 (Q): ----- 0.116 ----- ----- ----- 0.496 RESID 15 (T): ----- 0.217 ----- ----- ----- 0.294 RESID 16 (Y): ----- 0.190 ----- ----- ----- 0.176 RESID 17 (W): ----- 0.455 ----- ----- ----- 1.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 18 Average Difference: -0.070 +/- 0.406 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: 0.617 ppm Count: 16 Average Difference: -0.368 +/- 0.512 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.553 0.338 RESID 2 (I): H 9.084 9.084 7.899 1.185 RESID 3 (G): H 8.699 8.699 8.058 0.641 RESID 4 (D): HA 5.150 5.150 4.761 0.389 RESID 4 (D): H 8.972 8.972 8.679 0.293 RESID 5 (S): HA 3.235 3.235 4.317 -1.082 RESID 5 (S): H 7.597 7.597 7.691 -0.094 RESID 6 (G): H 8.185 8.185 8.350 -0.165 RESID 7 (L): HA 4.838 4.838 4.693 0.145 RESID 7 (L): H 9.402 9.402 7.942 1.460 RESID 8 (R): HA 4.003 4.003 3.742 0.261 RESID 8 (R): H 8.869 8.869 8.743 0.126 RESID 9 (E): HA 3.382 3.382 3.743 -0.361 RESID 9 (E): H 7.985 7.985 8.099 -0.114 RESID 10 (S): HA 4.685 4.685 4.626 0.059 RESID 10 (S): H 7.851 7.851 7.599 0.252 RESID 11 (M): HA 4.569 4.569 4.239 0.330 RESID 11 (M): H 8.899 8.899 8.503 0.396 RESID 12 (S): HA 4.724 4.724 4.406 0.318 RESID 12 (S): H 8.304 8.304 7.968 0.336 RESID 13 (S): HA 4.660 4.660 4.368 0.292 RESID 13 (S): H 7.669 7.669 7.546 0.123 RESID 14 (Q): HA 4.486 4.486 4.315 0.171 RESID 14 (Q): H 8.919 8.919 8.380 0.539 RESID 15 (T): HA 4.646 4.646 4.556 0.090 RESID 15 (T): H 7.464 7.464 7.207 0.257 RESID 16 (Y): HA 5.135 5.135 4.872 0.263 RESID 16 (Y): H 8.053 8.053 7.966 0.087 RESID 17 (W): HA 5.487 5.487 5.038 0.449 RESID 17 (W): H 9.348 9.348 8.175 1.173 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.641 RESID 4 (D): ----- 0.389 ----- ----- ----- 0.293 RESID 5 (S): ----- -1.082 ----- ----- ----- -0.094 RESID 6 (G): ----- ----- ----- ----- ----- -0.165 RESID 7 (L): ----- 0.145 ----- ----- ----- 1.460 RESID 8 (R): ----- 0.261 ----- ----- ----- 0.126 RESID 9 (E): ----- -0.361 ----- ----- ----- -0.114 RESID 10 (S): ----- 0.059 ----- ----- ----- 0.252 RESID 11 (M): ----- 0.330 ----- ----- ----- 0.396 RESID 12 (S): ----- 0.318 ----- ----- ----- 0.336 RESID 13 (S): ----- 0.292 ----- ----- ----- 0.123 RESID 14 (Q): ----- 0.171 ----- ----- ----- 0.539 RESID 15 (T): ----- 0.090 ----- ----- ----- 0.257 RESID 16 (Y): ----- 0.263 ----- ----- ----- 0.087 RESID 17 (W): ----- 0.449 ----- ----- ----- 1.173 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 18 Average Difference: -0.083 +/- 0.411 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: 0.622 ppm Count: 16 Average Difference: -0.406 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.628 0.263 RESID 2 (I): H 9.084 9.084 8.042 1.042 RESID 3 (G): H 8.699 8.699 8.082 0.617 RESID 4 (D): HA 5.150 5.150 4.782 0.368 RESID 4 (D): H 8.972 8.972 8.650 0.322 RESID 5 (S): HA 3.235 3.235 4.328 -1.093 RESID 5 (S): H 7.597 7.597 7.676 -0.079 RESID 6 (G): H 8.185 8.185 8.329 -0.144 RESID 7 (L): HA 4.838 4.838 4.645 0.193 RESID 7 (L): H 9.402 9.402 7.890 1.512 RESID 8 (R): HA 4.003 4.003 3.754 0.249 RESID 8 (R): H 8.869 8.869 8.763 0.106 RESID 9 (E): HA 3.382 3.382 3.757 -0.375 RESID 9 (E): H 7.985 7.985 8.181 -0.196 RESID 10 (S): HA 4.685 4.685 4.659 0.026 RESID 10 (S): H 7.851 7.851 7.544 0.307 RESID 11 (M): HA 4.569 4.569 4.381 0.188 RESID 11 (M): H 8.899 8.899 8.410 0.489 RESID 12 (S): HA 4.724 4.724 4.474 0.250 RESID 12 (S): H 8.304 8.304 7.925 0.379 RESID 13 (S): HA 4.660 4.660 4.388 0.272 RESID 13 (S): H 7.669 7.669 8.226 -0.557 RESID 14 (Q): HA 4.486 4.486 4.270 0.216 RESID 14 (Q): H 8.919 8.919 8.666 0.253 RESID 15 (T): HA 4.646 4.646 4.519 0.127 RESID 15 (T): H 7.464 7.464 7.062 0.402 RESID 16 (Y): HA 5.135 5.135 4.937 0.198 RESID 16 (Y): H 8.053 8.053 7.849 0.204 RESID 17 (W): HA 5.487 5.487 5.031 0.456 RESID 17 (W): H 9.348 9.348 8.168 1.180 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.617 RESID 4 (D): ----- 0.368 ----- ----- ----- 0.322 RESID 5 (S): ----- -1.093 ----- ----- ----- -0.079 RESID 6 (G): ----- ----- ----- ----- ----- -0.144 RESID 7 (L): ----- 0.193 ----- ----- ----- 1.512 RESID 8 (R): ----- 0.249 ----- ----- ----- 0.106 RESID 9 (E): ----- -0.375 ----- ----- ----- -0.196 RESID 10 (S): ----- 0.026 ----- ----- ----- 0.307 RESID 11 (M): ----- 0.188 ----- ----- ----- 0.489 RESID 12 (S): ----- 0.250 ----- ----- ----- 0.379 RESID 13 (S): ----- 0.272 ----- ----- ----- -0.557 RESID 14 (Q): ----- 0.216 ----- ----- ----- 0.253 RESID 15 (T): ----- 0.127 ----- ----- ----- 0.402 RESID 16 (Y): ----- 0.198 ----- ----- ----- 0.204 RESID 17 (W): ----- 0.456 ----- ----- ----- 1.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 18 Average Difference: -0.064 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 16 Average Difference: -0.365 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.515 0.376 RESID 2 (I): H 9.084 9.084 7.862 1.222 RESID 3 (G): H 8.699 8.699 8.034 0.665 RESID 4 (D): HA 5.150 5.150 4.772 0.378 RESID 4 (D): H 8.972 8.972 8.662 0.310 RESID 5 (S): HA 3.235 3.235 4.334 -1.099 RESID 5 (S): H 7.597 7.597 7.743 -0.146 RESID 6 (G): H 8.185 8.185 8.366 -0.181 RESID 7 (L): HA 4.838 4.838 4.605 0.233 RESID 7 (L): H 9.402 9.402 7.933 1.469 RESID 8 (R): HA 4.003 4.003 3.672 0.331 RESID 8 (R): H 8.869 8.869 8.748 0.121 RESID 9 (E): HA 3.382 3.382 3.803 -0.421 RESID 9 (E): H 7.985 7.985 8.151 -0.166 RESID 10 (S): HA 4.685 4.685 4.636 0.049 RESID 10 (S): H 7.851 7.851 7.541 0.310 RESID 11 (M): HA 4.569 4.569 4.349 0.220 RESID 11 (M): H 8.899 8.899 8.411 0.488 RESID 12 (S): HA 4.724 4.724 4.381 0.343 RESID 12 (S): H 8.304 8.304 7.846 0.458 RESID 13 (S): HA 4.660 4.660 4.274 0.386 RESID 13 (S): H 7.669 7.669 8.143 -0.474 RESID 14 (Q): HA 4.486 4.486 4.297 0.189 RESID 14 (Q): H 8.919 8.919 8.382 0.537 RESID 15 (T): HA 4.646 4.646 4.568 0.078 RESID 15 (T): H 7.464 7.464 7.317 0.147 RESID 16 (Y): HA 5.135 5.135 4.896 0.239 RESID 16 (Y): H 8.053 8.053 7.918 0.135 RESID 17 (W): HA 5.487 5.487 5.037 0.450 RESID 17 (W): H 9.348 9.348 8.164 1.184 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.665 RESID 4 (D): ----- 0.378 ----- ----- ----- 0.310 RESID 5 (S): ----- -1.099 ----- ----- ----- -0.146 RESID 6 (G): ----- ----- ----- ----- ----- -0.181 RESID 7 (L): ----- 0.233 ----- ----- ----- 1.469 RESID 8 (R): ----- 0.331 ----- ----- ----- 0.121 RESID 9 (E): ----- -0.421 ----- ----- ----- -0.166 RESID 10 (S): ----- 0.049 ----- ----- ----- 0.310 RESID 11 (M): ----- 0.220 ----- ----- ----- 0.488 RESID 12 (S): ----- 0.343 ----- ----- ----- 0.458 RESID 13 (S): ----- 0.386 ----- ----- ----- -0.474 RESID 14 (Q): ----- 0.189 ----- ----- ----- 0.537 RESID 15 (T): ----- 0.078 ----- ----- ----- 0.147 RESID 16 (Y): ----- 0.239 ----- ----- ----- 0.135 RESID 17 (W): ----- 0.450 ----- ----- ----- 1.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 18 Average Difference: -0.085 +/- 0.422 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: 0.651 ppm Count: 16 Average Difference: -0.380 +/- 0.546 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.638 0.253 RESID 2 (I): H 9.084 9.084 7.798 1.286 RESID 3 (G): H 8.699 8.699 8.079 0.620 RESID 4 (D): HA 5.150 5.150 4.786 0.364 RESID 4 (D): H 8.972 8.972 8.659 0.313 RESID 5 (S): HA 3.235 3.235 4.358 -1.123 RESID 5 (S): H 7.597 7.597 7.775 -0.178 RESID 6 (G): H 8.185 8.185 8.361 -0.176 RESID 7 (L): HA 4.838 4.838 4.642 0.196 RESID 7 (L): H 9.402 9.402 7.894 1.508 RESID 8 (R): HA 4.003 4.003 3.755 0.248 RESID 8 (R): H 8.869 8.869 8.774 0.095 RESID 9 (E): HA 3.382 3.382 3.717 -0.335 RESID 9 (E): H 7.985 7.985 8.286 -0.301 RESID 10 (S): HA 4.685 4.685 4.649 0.036 RESID 10 (S): H 7.851 7.851 7.542 0.309 RESID 11 (M): HA 4.569 4.569 4.360 0.209 RESID 11 (M): H 8.899 8.899 8.619 0.280 RESID 12 (S): HA 4.724 4.724 4.430 0.294 RESID 12 (S): H 8.304 8.304 7.916 0.388 RESID 13 (S): HA 4.660 4.660 4.335 0.325 RESID 13 (S): H 7.669 7.669 8.188 -0.519 RESID 14 (Q): HA 4.486 4.486 4.246 0.240 RESID 14 (Q): H 8.919 8.919 8.557 0.362 RESID 15 (T): HA 4.646 4.646 4.555 0.091 RESID 15 (T): H 7.464 7.464 7.188 0.276 RESID 16 (Y): HA 5.135 5.135 5.006 0.129 RESID 16 (Y): H 8.053 8.053 8.004 0.049 RESID 17 (W): HA 5.487 5.487 5.015 0.472 RESID 17 (W): H 9.348 9.348 8.189 1.159 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.620 RESID 4 (D): ----- 0.364 ----- ----- ----- 0.313 RESID 5 (S): ----- -1.123 ----- ----- ----- -0.178 RESID 6 (G): ----- ----- ----- ----- ----- -0.176 RESID 7 (L): ----- 0.196 ----- ----- ----- 1.508 RESID 8 (R): ----- 0.248 ----- ----- ----- 0.095 RESID 9 (E): ----- -0.335 ----- ----- ----- -0.301 RESID 10 (S): ----- 0.036 ----- ----- ----- 0.309 RESID 11 (M): ----- 0.209 ----- ----- ----- 0.280 RESID 12 (S): ----- 0.294 ----- ----- ----- 0.388 RESID 13 (S): ----- 0.325 ----- ----- ----- -0.519 RESID 14 (Q): ----- 0.240 ----- ----- ----- 0.362 RESID 15 (T): ----- 0.091 ----- ----- ----- 0.276 RESID 16 (Y): ----- 0.129 ----- ----- ----- 0.049 RESID 17 (W): ----- 0.472 ----- ----- ----- 1.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 18 Average Difference: -0.066 +/- 0.412 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: 0.648 ppm Count: 16 Average Difference: -0.342 +/- 0.568 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.631 0.260 RESID 2 (I): H 9.084 9.084 8.049 1.035 RESID 3 (G): H 8.699 8.699 8.078 0.621 RESID 4 (D): HA 5.150 5.150 4.723 0.427 RESID 4 (D): H 8.972 8.972 8.545 0.427 RESID 5 (S): HA 3.235 3.235 4.340 -1.105 RESID 5 (S): H 7.597 7.597 7.778 -0.181 RESID 6 (G): H 8.185 8.185 8.386 -0.201 RESID 7 (L): HA 4.838 4.838 4.635 0.203 RESID 7 (L): H 9.402 9.402 8.008 1.394 RESID 8 (R): HA 4.003 4.003 3.732 0.271 RESID 8 (R): H 8.869 8.869 8.787 0.082 RESID 9 (E): HA 3.382 3.382 3.785 -0.403 RESID 9 (E): H 7.985 7.985 8.225 -0.240 RESID 10 (S): HA 4.685 4.685 4.679 0.006 RESID 10 (S): H 7.851 7.851 7.641 0.210 RESID 11 (M): HA 4.569 4.569 4.418 0.151 RESID 11 (M): H 8.899 8.899 8.660 0.239 RESID 12 (S): HA 4.724 4.724 4.423 0.301 RESID 12 (S): H 8.304 8.304 7.948 0.356 RESID 13 (S): HA 4.660 4.660 4.348 0.312 RESID 13 (S): H 7.669 7.669 8.168 -0.499 RESID 14 (Q): HA 4.486 4.486 4.294 0.192 RESID 14 (Q): H 8.919 8.919 8.496 0.423 RESID 15 (T): HA 4.646 4.646 4.463 0.183 RESID 15 (T): H 7.464 7.464 7.395 0.069 RESID 16 (Y): HA 5.135 5.135 4.919 0.216 RESID 16 (Y): H 8.053 8.053 7.904 0.149 RESID 17 (W): HA 5.487 5.487 5.028 0.459 RESID 17 (W): H 9.348 9.348 8.167 1.181 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.621 RESID 4 (D): ----- 0.427 ----- ----- ----- 0.427 RESID 5 (S): ----- -1.105 ----- ----- ----- -0.181 RESID 6 (G): ----- ----- ----- ----- ----- -0.201 RESID 7 (L): ----- 0.203 ----- ----- ----- 1.394 RESID 8 (R): ----- 0.271 ----- ----- ----- 0.082 RESID 9 (E): ----- -0.403 ----- ----- ----- -0.240 RESID 10 (S): ----- 0.006 ----- ----- ----- 0.210 RESID 11 (M): ----- 0.151 ----- ----- ----- 0.239 RESID 12 (S): ----- 0.301 ----- ----- ----- 0.356 RESID 13 (S): ----- 0.312 ----- ----- ----- -0.499 RESID 14 (Q): ----- 0.192 ----- ----- ----- 0.423 RESID 15 (T): ----- 0.183 ----- ----- ----- 0.069 RESID 16 (Y): ----- 0.216 ----- ----- ----- 0.149 RESID 17 (W): ----- 0.459 ----- ----- ----- 1.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 18 Average Difference: -0.076 +/- 0.412 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: 0.602 ppm Count: 16 Average Difference: -0.316 +/- 0.529 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.536 0.355 RESID 2 (I): H 9.084 9.084 7.812 1.272 RESID 3 (G): H 8.699 8.699 8.110 0.589 RESID 4 (D): HA 5.150 5.150 4.646 0.504 RESID 4 (D): H 8.972 8.972 8.481 0.491 RESID 5 (S): HA 3.235 3.235 4.207 -0.972 RESID 5 (S): H 7.597 7.597 7.679 -0.082 RESID 6 (G): H 8.185 8.185 8.315 -0.130 RESID 7 (L): HA 4.838 4.838 4.641 0.197 RESID 7 (L): H 9.402 9.402 7.883 1.519 RESID 8 (R): HA 4.003 4.003 3.851 0.152 RESID 8 (R): H 8.869 8.869 8.767 0.102 RESID 9 (E): HA 3.382 3.382 3.800 -0.418 RESID 9 (E): H 7.985 7.985 8.191 -0.206 RESID 10 (S): HA 4.685 4.685 4.622 0.063 RESID 10 (S): H 7.851 7.851 7.707 0.144 RESID 11 (M): HA 4.569 4.569 4.295 0.274 RESID 11 (M): H 8.899 8.899 8.825 0.074 RESID 12 (S): HA 4.724 4.724 4.384 0.340 RESID 12 (S): H 8.304 8.304 8.141 0.163 RESID 13 (S): HA 4.660 4.660 4.407 0.253 RESID 13 (S): H 7.669 7.669 7.592 0.077 RESID 14 (Q): HA 4.486 4.486 4.357 0.129 RESID 14 (Q): H 8.919 8.919 8.422 0.497 RESID 15 (T): HA 4.646 4.646 4.539 0.107 RESID 15 (T): H 7.464 7.464 7.251 0.213 RESID 16 (Y): HA 5.135 5.135 4.954 0.181 RESID 16 (Y): H 8.053 8.053 7.871 0.182 RESID 17 (W): HA 5.487 5.487 5.046 0.441 RESID 17 (W): H 9.348 9.348 8.180 1.168 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.589 RESID 4 (D): ----- 0.504 ----- ----- ----- 0.491 RESID 5 (S): ----- -0.972 ----- ----- ----- -0.082 RESID 6 (G): ----- ----- ----- ----- ----- -0.130 RESID 7 (L): ----- 0.197 ----- ----- ----- 1.519 RESID 8 (R): ----- 0.152 ----- ----- ----- 0.102 RESID 9 (E): ----- -0.418 ----- ----- ----- -0.206 RESID 10 (S): ----- 0.063 ----- ----- ----- 0.144 RESID 11 (M): ----- 0.274 ----- ----- ----- 0.074 RESID 12 (S): ----- 0.340 ----- ----- ----- 0.163 RESID 13 (S): ----- 0.253 ----- ----- ----- 0.077 RESID 14 (Q): ----- 0.129 ----- ----- ----- 0.497 RESID 15 (T): ----- 0.107 ----- ----- ----- 0.213 RESID 16 (Y): ----- 0.181 ----- ----- ----- 0.182 RESID 17 (W): ----- 0.441 ----- ----- ----- 1.168 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 18 Average Difference: -0.074 +/- 0.399 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: 0.629 ppm Count: 16 Average Difference: -0.380 +/- 0.518 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.554 0.337 RESID 2 (I): H 9.084 9.084 7.904 1.180 RESID 3 (G): H 8.699 8.699 8.139 0.560 RESID 4 (D): HA 5.150 5.150 4.810 0.340 RESID 4 (D): H 8.972 8.972 8.656 0.316 RESID 5 (S): HA 3.235 3.235 4.344 -1.109 RESID 5 (S): H 7.597 7.597 7.575 0.022 RESID 6 (G): H 8.185 8.185 8.330 -0.145 RESID 7 (L): HA 4.838 4.838 4.609 0.229 RESID 7 (L): H 9.402 9.402 7.923 1.479 RESID 8 (R): HA 4.003 4.003 3.743 0.260 RESID 8 (R): H 8.869 8.869 8.800 0.069 RESID 9 (E): HA 3.382 3.382 3.686 -0.304 RESID 9 (E): H 7.985 7.985 8.137 -0.152 RESID 10 (S): HA 4.685 4.685 4.621 0.064 RESID 10 (S): H 7.851 7.851 7.583 0.268 RESID 11 (M): HA 4.569 4.569 4.294 0.275 RESID 11 (M): H 8.899 8.899 8.335 0.564 RESID 12 (S): HA 4.724 4.724 4.411 0.313 RESID 12 (S): H 8.304 8.304 7.808 0.496 RESID 13 (S): HA 4.660 4.660 4.388 0.272 RESID 13 (S): H 7.669 7.669 7.585 0.084 RESID 14 (Q): HA 4.486 4.486 4.285 0.201 RESID 14 (Q): H 8.919 8.919 8.431 0.488 RESID 15 (T): HA 4.646 4.646 4.514 0.132 RESID 15 (T): H 7.464 7.464 7.264 0.200 RESID 16 (Y): HA 5.135 5.135 4.907 0.228 RESID 16 (Y): H 8.053 8.053 7.964 0.089 RESID 17 (W): HA 5.487 5.487 5.023 0.464 RESID 17 (W): H 9.348 9.348 8.206 1.142 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.560 RESID 4 (D): ----- 0.340 ----- ----- ----- 0.316 RESID 5 (S): ----- -1.109 ----- ----- ----- 0.022 RESID 6 (G): ----- ----- ----- ----- ----- -0.145 RESID 7 (L): ----- 0.229 ----- ----- ----- 1.479 RESID 8 (R): ----- 0.260 ----- ----- ----- 0.069 RESID 9 (E): ----- -0.304 ----- ----- ----- -0.152 RESID 10 (S): ----- 0.064 ----- ----- ----- 0.268 RESID 11 (M): ----- 0.275 ----- ----- ----- 0.564 RESID 12 (S): ----- 0.313 ----- ----- ----- 0.496 RESID 13 (S): ----- 0.272 ----- ----- ----- 0.084 RESID 14 (Q): ----- 0.201 ----- ----- ----- 0.488 RESID 15 (T): ----- 0.132 ----- ----- ----- 0.200 RESID 16 (Y): ----- 0.228 ----- ----- ----- 0.089 RESID 17 (W): ----- 0.464 ----- ----- ----- 1.142 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 18 Average Difference: -0.080 +/- 0.408 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: 0.626 ppm Count: 16 Average Difference: -0.416 +/- 0.483 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.602 0.289 RESID 2 (I): H 9.084 9.084 8.047 1.037 RESID 3 (G): H 8.699 8.699 8.020 0.679 RESID 4 (D): HA 5.150 5.150 4.774 0.376 RESID 4 (D): H 8.972 8.972 8.686 0.286 RESID 5 (S): HA 3.235 3.235 4.338 -1.103 RESID 5 (S): H 7.597 7.597 7.592 0.005 RESID 6 (G): H 8.185 8.185 8.340 -0.155 RESID 7 (L): HA 4.838 4.838 4.637 0.201 RESID 7 (L): H 9.402 9.402 7.920 1.482 RESID 8 (R): HA 4.003 4.003 3.753 0.250 RESID 8 (R): H 8.869 8.869 8.739 0.130 RESID 9 (E): HA 3.382 3.382 3.800 -0.418 RESID 9 (E): H 7.985 7.985 8.118 -0.133 RESID 10 (S): HA 4.685 4.685 4.617 0.068 RESID 10 (S): H 7.851 7.851 7.695 0.156 RESID 11 (M): HA 4.569 4.569 4.372 0.197 RESID 11 (M): H 8.899 8.899 8.709 0.190 RESID 12 (S): HA 4.724 4.724 4.438 0.286 RESID 12 (S): H 8.304 8.304 7.955 0.349 RESID 13 (S): HA 4.660 4.660 4.472 0.188 RESID 13 (S): H 7.669 7.669 7.618 0.051 RESID 14 (Q): HA 4.486 4.486 4.429 0.057 RESID 14 (Q): H 8.919 8.919 8.409 0.510 RESID 15 (T): HA 4.646 4.646 4.576 0.070 RESID 15 (T): H 7.464 7.464 7.326 0.138 RESID 16 (Y): HA 5.135 5.135 4.893 0.242 RESID 16 (Y): H 8.053 8.053 7.887 0.166 RESID 17 (W): HA 5.487 5.487 5.056 0.431 RESID 17 (W): H 9.348 9.348 8.252 1.096 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.679 RESID 4 (D): ----- 0.376 ----- ----- ----- 0.286 RESID 5 (S): ----- -1.103 ----- ----- ----- 0.005 RESID 6 (G): ----- ----- ----- ----- ----- -0.155 RESID 7 (L): ----- 0.201 ----- ----- ----- 1.482 RESID 8 (R): ----- 0.250 ----- ----- ----- 0.130 RESID 9 (E): ----- -0.418 ----- ----- ----- -0.133 RESID 10 (S): ----- 0.068 ----- ----- ----- 0.156 RESID 11 (M): ----- 0.197 ----- ----- ----- 0.190 RESID 12 (S): ----- 0.286 ----- ----- ----- 0.349 RESID 13 (S): ----- 0.188 ----- ----- ----- 0.051 RESID 14 (Q): ----- 0.057 ----- ----- ----- 0.510 RESID 15 (T): ----- 0.070 ----- ----- ----- 0.138 RESID 16 (Y): ----- 0.242 ----- ----- ----- 0.166 RESID 17 (W): ----- 0.431 ----- ----- ----- 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: 0.398 ppm Count: 18 Average Difference: -0.052 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 16 Average Difference: -0.374 +/- 0.471 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.614 0.277 RESID 2 (I): H 9.084 9.084 7.765 1.319 RESID 3 (G): H 8.699 8.699 8.205 0.494 RESID 4 (D): HA 5.150 5.150 4.644 0.506 RESID 4 (D): H 8.972 8.972 8.482 0.490 RESID 5 (S): HA 3.235 3.235 4.290 -1.055 RESID 5 (S): H 7.597 7.597 7.752 -0.155 RESID 6 (G): H 8.185 8.185 8.339 -0.154 RESID 7 (L): HA 4.838 4.838 4.631 0.207 RESID 7 (L): H 9.402 9.402 7.890 1.512 RESID 8 (R): HA 4.003 4.003 3.751 0.252 RESID 8 (R): H 8.869 8.869 8.820 0.049 RESID 9 (E): HA 3.382 3.382 3.792 -0.410 RESID 9 (E): H 7.985 7.985 8.290 -0.305 RESID 10 (S): HA 4.685 4.685 4.635 0.050 RESID 10 (S): H 7.851 7.851 7.623 0.228 RESID 11 (M): HA 4.569 4.569 4.295 0.274 RESID 11 (M): H 8.899 8.899 8.505 0.394 RESID 12 (S): HA 4.724 4.724 4.319 0.405 RESID 12 (S): H 8.304 8.304 7.996 0.308 RESID 13 (S): HA 4.660 4.660 4.360 0.300 RESID 13 (S): H 7.669 7.669 7.587 0.082 RESID 14 (Q): HA 4.486 4.486 4.303 0.183 RESID 14 (Q): H 8.919 8.919 8.366 0.553 RESID 15 (T): HA 4.646 4.646 4.581 0.065 RESID 15 (T): H 7.464 7.464 7.352 0.112 RESID 16 (Y): HA 5.135 5.135 4.995 0.140 RESID 16 (Y): H 8.053 8.053 8.094 -0.041 RESID 17 (W): HA 5.487 5.487 4.999 0.488 RESID 17 (W): H 9.348 9.348 8.179 1.169 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.494 RESID 4 (D): ----- 0.506 ----- ----- ----- 0.490 RESID 5 (S): ----- -1.055 ----- ----- ----- -0.155 RESID 6 (G): ----- ----- ----- ----- ----- -0.154 RESID 7 (L): ----- 0.207 ----- ----- ----- 1.512 RESID 8 (R): ----- 0.252 ----- ----- ----- 0.049 RESID 9 (E): ----- -0.410 ----- ----- ----- -0.305 RESID 10 (S): ----- 0.050 ----- ----- ----- 0.228 RESID 11 (M): ----- 0.274 ----- ----- ----- 0.394 RESID 12 (S): ----- 0.405 ----- ----- ----- 0.308 RESID 13 (S): ----- 0.300 ----- ----- ----- 0.082 RESID 14 (Q): ----- 0.183 ----- ----- ----- 0.553 RESID 15 (T): ----- 0.065 ----- ----- ----- 0.112 RESID 16 (Y): ----- 0.140 ----- ----- ----- -0.041 RESID 17 (W): ----- 0.488 ----- ----- ----- 1.169 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 18 Average Difference: -0.081 +/- 0.420 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: 0.645 ppm Count: 16 Average Difference: -0.378 +/- 0.539 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.557 0.334 RESID 2 (I): H 9.084 9.084 7.910 1.174 RESID 3 (G): H 8.699 8.699 8.141 0.558 RESID 4 (D): HA 5.150 5.150 4.713 0.437 RESID 4 (D): H 8.972 8.972 8.641 0.331 RESID 5 (S): HA 3.235 3.235 4.297 -1.062 RESID 5 (S): H 7.597 7.597 7.628 -0.031 RESID 6 (G): H 8.185 8.185 8.320 -0.135 RESID 7 (L): HA 4.838 4.838 4.580 0.258 RESID 7 (L): H 9.402 9.402 7.949 1.453 RESID 8 (R): HA 4.003 4.003 3.878 0.125 RESID 8 (R): H 8.869 8.869 8.812 0.057 RESID 9 (E): HA 3.382 3.382 3.700 -0.318 RESID 9 (E): H 7.985 7.985 8.066 -0.081 RESID 10 (S): HA 4.685 4.685 4.742 -0.057 RESID 10 (S): H 7.851 7.851 7.610 0.241 RESID 11 (M): HA 4.569 4.569 4.311 0.258 RESID 11 (M): H 8.899 8.899 8.500 0.399 RESID 12 (S): HA 4.724 4.724 4.472 0.252 RESID 12 (S): H 8.304 8.304 8.039 0.265 RESID 13 (S): HA 4.660 4.660 4.372 0.288 RESID 13 (S): H 7.669 7.669 7.579 0.091 RESID 14 (Q): HA 4.486 4.486 4.278 0.208 RESID 14 (Q): H 8.919 8.919 8.272 0.647 RESID 15 (T): HA 4.646 4.646 4.562 0.084 RESID 15 (T): H 7.464 7.464 7.250 0.214 RESID 16 (Y): HA 5.135 5.135 4.938 0.197 RESID 16 (Y): H 8.053 8.053 7.890 0.163 RESID 17 (W): HA 5.487 5.487 5.042 0.445 RESID 17 (W): H 9.348 9.348 8.178 1.170 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.558 RESID 4 (D): ----- 0.437 ----- ----- ----- 0.331 RESID 5 (S): ----- -1.062 ----- ----- ----- -0.031 RESID 6 (G): ----- ----- ----- ----- ----- -0.135 RESID 7 (L): ----- 0.258 ----- ----- ----- 1.453 RESID 8 (R): ----- 0.125 ----- ----- ----- 0.057 RESID 9 (E): ----- -0.318 ----- ----- ----- -0.081 RESID 10 (S): ----- -0.057 ----- ----- ----- 0.241 RESID 11 (M): ----- 0.258 ----- ----- ----- 0.399 RESID 12 (S): ----- 0.252 ----- ----- ----- 0.265 RESID 13 (S): ----- 0.288 ----- ----- ----- 0.091 RESID 14 (Q): ----- 0.208 ----- ----- ----- 0.647 RESID 15 (T): ----- 0.084 ----- ----- ----- 0.214 RESID 16 (Y): ----- 0.197 ----- ----- ----- 0.163 RESID 17 (W): ----- 0.445 ----- ----- ----- 1.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 18 Average Difference: -0.064 +/- 0.402 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: 0.617 ppm Count: 16 Average Difference: -0.407 +/- 0.479 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.891 4.891 4.559 0.332 RESID 2 (I): H 9.084 9.084 7.882 1.202 RESID 3 (G): H 8.699 8.699 8.079 0.620 RESID 4 (D): HA 5.150 5.150 4.720 0.430 RESID 4 (D): H 8.972 8.972 8.639 0.333 RESID 5 (S): HA 3.235 3.235 4.310 -1.075 RESID 5 (S): H 7.597 7.597 7.659 -0.062 RESID 6 (G): H 8.185 8.185 8.322 -0.137 RESID 7 (L): HA 4.838 4.838 4.621 0.217 RESID 7 (L): H 9.402 9.402 7.917 1.485 RESID 8 (R): HA 4.003 4.003 3.930 0.073 RESID 8 (R): H 8.869 8.869 8.763 0.106 RESID 9 (E): HA 3.382 3.382 3.701 -0.319 RESID 9 (E): H 7.985 7.985 8.053 -0.068 RESID 10 (S): HA 4.685 4.685 4.747 -0.062 RESID 10 (S): H 7.851 7.851 7.578 0.273 RESID 11 (M): HA 4.569 4.569 4.259 0.310 RESID 11 (M): H 8.899 8.899 8.419 0.480 RESID 12 (S): HA 4.724 4.724 4.407 0.317 RESID 12 (S): H 8.304 8.304 7.873 0.431 RESID 13 (S): HA 4.660 4.660 4.307 0.353 RESID 13 (S): H 7.669 7.669 7.594 0.075 RESID 14 (Q): HA 4.486 4.486 4.265 0.221 RESID 14 (Q): H 8.919 8.919 8.359 0.560 RESID 15 (T): HA 4.646 4.646 4.492 0.154 RESID 15 (T): H 7.464 7.464 7.377 0.087 RESID 16 (Y): HA 5.135 5.135 4.977 0.158 RESID 16 (Y): H 8.053 8.053 7.864 0.189 RESID 17 (W): HA 5.487 5.487 5.046 0.441 RESID 17 (W): H 9.348 9.348 8.210 1.138 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.620 RESID 4 (D): ----- 0.430 ----- ----- ----- 0.333 RESID 5 (S): ----- -1.075 ----- ----- ----- -0.062 RESID 6 (G): ----- ----- ----- ----- ----- -0.137 RESID 7 (L): ----- 0.217 ----- ----- ----- 1.485 RESID 8 (R): ----- 0.073 ----- ----- ----- 0.106 RESID 9 (E): ----- -0.319 ----- ----- ----- -0.068 RESID 10 (S): ----- -0.062 ----- ----- ----- 0.273 RESID 11 (M): ----- 0.310 ----- ----- ----- 0.480 RESID 12 (S): ----- 0.317 ----- ----- ----- 0.431 RESID 13 (S): ----- 0.353 ----- ----- ----- 0.075 RESID 14 (Q): ----- 0.221 ----- ----- ----- 0.560 RESID 15 (T): ----- 0.154 ----- ----- ----- 0.087 RESID 16 (Y): ----- 0.158 ----- ----- ----- 0.189 RESID 17 (W): ----- 0.441 ----- ----- ----- 1.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 18 Average Difference: -0.069 +/- 0.412 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: 0.629 ppm Count: 16 Average Difference: -0.420 +/- 0.484 ppm