For BMRB entry 19595: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.775 0.001 RESID 2 (Y): CB 38.843 38.843 39.881 -1.038 RESID 2 (Y): H 8.991 8.991 8.413 0.578 RESID 3 (I): HA 4.041 4.041 3.577 0.464 RESID 3 (I): CA 62.672 62.672 63.927 -1.255 RESID 3 (I): CB 38.706 38.706 37.657 1.049 RESID 3 (I): H 7.960 7.960 7.586 0.374 RESID 4 (Q): HA 4.110 4.110 4.399 -0.289 RESID 4 (Q): CA 57.854 57.854 55.564 2.290 RESID 4 (Q): CB 28.542 28.542 28.731 -0.189 RESID 4 (Q): H 8.229 8.229 7.657 0.572 RESID 5 (N): HA 4.728 4.728 4.805 -0.077 RESID 5 (N): CA 53.112 53.112 54.236 -1.125 RESID 5 (N): CB 38.460 38.460 41.083 -2.623 RESID 5 (N): H 8.339 8.339 8.218 0.121 RESID 6 (C): HA 4.870 4.870 4.860 0.010 RESID 6 (C): CA 54.068 54.068 55.571 -1.503 RESID 6 (C): CB 40.983 40.983 28.017 12.966 RESID 6 (C): H 8.218 8.218 8.436 -0.218 RESID 7 (P): HA 4.443 4.443 4.473 -0.030 RESID 7 (P): CA 63.324 63.324 63.699 -0.375 RESID 7 (P): CB 32.010 32.010 31.933 0.077 RESID 8 (L): HA 4.303 4.303 4.474 -0.171 RESID 8 (L): CA 55.409 55.409 54.833 0.576 RESID 8 (L): CB 42.037 42.037 42.214 -0.177 RESID 8 (L): H 8.488 8.488 8.542 -0.054 N HA C CA CB H RESID 3 (I): ----- 0.464 ----- -1.255 1.049 0.374 RESID 4 (Q): ----- -0.289 ----- 2.290 -0.189 0.572 RESID 5 (N): ----- -0.077 ----- -1.125 -2.623 0.121 RESID 6 (C): ----- 0.010 ----- -1.503 12.966 -0.218 RESID 7 (P): ----- -0.030 ----- -0.375 0.077 ----- RESID 8 (L): ----- -0.171 ----- 0.576 -0.177 -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 7 Average Difference: 0.013 +/- 0.236 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: 1.343 ppm Count: 6 Average Difference: 0.232 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 5.032 ppm Count: 7 Average Difference: -1.438 +/- 5.209 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 6 Average Difference: -0.229 +/- 0.332 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.862 -0.086 RESID 2 (Y): CB 38.843 38.843 38.706 0.136 RESID 2 (Y): H 8.991 8.991 8.648 0.343 RESID 3 (I): HA 4.041 4.041 4.440 -0.399 RESID 3 (I): CA 62.672 62.672 59.184 3.488 RESID 3 (I): CB 38.706 38.706 40.519 -1.813 RESID 3 (I): H 7.960 7.960 7.668 0.292 RESID 4 (Q): HA 4.110 4.110 4.243 -0.133 RESID 4 (Q): CA 57.854 57.854 56.920 0.934 RESID 4 (Q): CB 28.542 28.542 28.546 -0.004 RESID 4 (Q): H 8.229 8.229 8.737 -0.508 RESID 5 (N): HA 4.728 4.728 4.701 0.027 RESID 5 (N): CA 53.112 53.112 53.168 -0.056 RESID 5 (N): CB 38.460 38.460 38.065 0.395 RESID 5 (N): H 8.339 8.339 8.084 0.255 RESID 6 (C): HA 4.870 4.870 4.614 0.256 RESID 6 (C): CA 54.068 54.068 56.985 -2.917 RESID 6 (C): CB 40.983 40.983 26.931 14.052 RESID 6 (C): H 8.218 8.218 7.534 0.684 RESID 7 (P): HA 4.443 4.443 4.499 -0.056 RESID 7 (P): CA 63.324 63.324 62.903 0.421 RESID 7 (P): CB 32.010 32.010 32.366 -0.356 RESID 8 (L): HA 4.303 4.303 4.528 -0.225 RESID 8 (L): CA 55.409 55.409 55.723 -0.314 RESID 8 (L): CB 42.037 42.037 42.182 -0.145 RESID 8 (L): H 8.488 8.488 8.707 -0.220 N HA C CA CB H RESID 3 (I): ----- -0.399 ----- 3.488 -1.813 0.292 RESID 4 (Q): ----- -0.133 ----- 0.934 -0.004 -0.508 RESID 5 (N): ----- 0.027 ----- -0.056 0.395 0.255 RESID 6 (C): ----- 0.256 ----- -2.917 14.052 0.684 RESID 7 (P): ----- -0.056 ----- 0.421 -0.356 ----- RESID 8 (L): ----- -0.225 ----- -0.314 -0.145 -0.220 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 7 Average Difference: 0.088 +/- 0.204 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: 1.907 ppm Count: 6 Average Difference: -0.259 +/- 2.070 ppm DATA CS_STAT_INFO CB RMS: 5.359 ppm Count: 7 Average Difference: -1.752 +/- 5.471 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 6 Average Difference: -0.141 +/- 0.430 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.791 -0.015 RESID 2 (Y): CB 38.843 38.843 38.230 0.613 RESID 2 (Y): H 8.991 8.991 8.383 0.608 RESID 3 (I): HA 4.041 4.041 4.454 -0.413 RESID 3 (I): CA 62.672 62.672 59.387 3.285 RESID 3 (I): CB 38.706 38.706 41.099 -2.393 RESID 3 (I): H 7.960 7.960 7.124 0.836 RESID 4 (Q): HA 4.110 4.110 4.217 -0.107 RESID 4 (Q): CA 57.854 57.854 57.031 0.823 RESID 4 (Q): CB 28.542 28.542 29.145 -0.603 RESID 4 (Q): H 8.229 8.229 8.401 -0.172 RESID 5 (N): HA 4.728 4.728 4.764 -0.036 RESID 5 (N): CA 53.112 53.112 52.552 0.560 RESID 5 (N): CB 38.460 38.460 39.106 -0.646 RESID 5 (N): H 8.339 8.339 7.819 0.520 RESID 6 (C): HA 4.870 4.870 4.669 0.201 RESID 6 (C): CA 54.068 54.068 55.880 -1.812 RESID 6 (C): CB 40.983 40.983 27.122 13.861 RESID 6 (C): H 8.218 8.218 8.205 0.013 RESID 7 (P): HA 4.443 4.443 4.479 -0.036 RESID 7 (P): CA 63.324 63.324 63.492 -0.168 RESID 7 (P): CB 32.010 32.010 32.115 -0.105 RESID 8 (L): HA 4.303 4.303 4.570 -0.267 RESID 8 (L): CA 55.409 55.409 54.688 0.721 RESID 8 (L): CB 42.037 42.037 42.533 -0.496 RESID 8 (L): H 8.488 8.488 8.293 0.195 N HA C CA CB H RESID 3 (I): ----- -0.413 ----- 3.285 -2.393 0.836 RESID 4 (Q): ----- -0.107 ----- 0.823 -0.603 -0.172 RESID 5 (N): ----- -0.036 ----- 0.560 -0.646 0.520 RESID 6 (C): ----- 0.201 ----- -1.812 13.861 0.013 RESID 7 (P): ----- -0.036 ----- -0.168 -0.105 ----- RESID 8 (L): ----- -0.267 ----- 0.721 -0.496 0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 7 Average Difference: 0.096 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.613 ppm Count: 6 Average Difference: -0.568 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 5.335 ppm Count: 7 Average Difference: -1.461 +/- 5.542 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 6 Average Difference: -0.333 +/- 0.385 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.703 0.073 RESID 2 (Y): CB 38.843 38.843 39.145 -0.302 RESID 2 (Y): H 8.991 8.991 8.424 0.567 RESID 3 (I): HA 4.041 4.041 4.014 0.027 RESID 3 (I): CA 62.672 62.672 62.920 -0.249 RESID 3 (I): CB 38.706 38.706 38.413 0.293 RESID 3 (I): H 7.960 7.960 8.379 -0.419 RESID 4 (Q): HA 4.110 4.110 4.566 -0.456 RESID 4 (Q): CA 57.854 57.854 55.387 2.467 RESID 4 (Q): CB 28.542 28.542 29.609 -1.067 RESID 4 (Q): H 8.229 8.229 8.137 0.092 RESID 5 (N): HA 4.728 4.728 4.886 -0.158 RESID 5 (N): CA 53.112 53.112 53.343 -0.230 RESID 5 (N): CB 38.460 38.460 39.871 -1.411 RESID 5 (N): H 8.339 8.339 8.221 0.118 RESID 6 (C): HA 4.870 4.870 4.969 -0.099 RESID 6 (C): CA 54.068 54.068 56.142 -2.074 RESID 6 (C): CB 40.983 40.983 28.052 12.931 RESID 6 (C): H 8.218 8.218 8.468 -0.250 RESID 7 (P): HA 4.443 4.443 4.465 -0.022 RESID 7 (P): CA 63.324 63.324 63.315 0.009 RESID 7 (P): CB 32.010 32.010 32.385 -0.375 RESID 8 (L): HA 4.303 4.303 4.576 -0.273 RESID 8 (L): CA 55.409 55.409 56.454 -1.045 RESID 8 (L): CB 42.037 42.037 42.075 -0.039 RESID 8 (L): H 8.488 8.488 8.709 -0.221 N HA C CA CB H RESID 3 (I): ----- 0.027 ----- -0.249 0.293 -0.419 RESID 4 (Q): ----- -0.456 ----- 2.467 -1.067 0.092 RESID 5 (N): ----- -0.158 ----- -0.230 -1.411 0.118 RESID 6 (C): ----- -0.099 ----- -2.074 12.931 -0.250 RESID 7 (P): ----- -0.022 ----- 0.009 -0.375 ----- RESID 8 (L): ----- -0.273 ----- -1.045 -0.039 -0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 7 Average Difference: 0.130 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 6 Average Difference: 0.187 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 4.938 ppm Count: 7 Average Difference: -1.433 +/- 5.104 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 6 Average Difference: 0.019 +/- 0.354 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.839 -0.063 RESID 2 (Y): CB 38.843 38.843 38.480 0.363 RESID 2 (Y): H 8.991 8.991 7.737 1.254 RESID 3 (I): HA 4.041 4.041 4.492 -0.451 RESID 3 (I): CA 62.672 62.672 60.172 2.501 RESID 3 (I): CB 38.706 38.706 39.740 -1.034 RESID 3 (I): H 7.960 7.960 7.276 0.684 RESID 4 (Q): HA 4.110 4.110 4.343 -0.233 RESID 4 (Q): CA 57.854 57.854 56.748 1.106 RESID 4 (Q): CB 28.542 28.542 28.495 0.047 RESID 4 (Q): H 8.229 8.229 8.836 -0.607 RESID 5 (N): HA 4.728 4.728 4.747 -0.019 RESID 5 (N): CA 53.112 53.112 52.757 0.355 RESID 5 (N): CB 38.460 38.460 39.320 -0.860 RESID 5 (N): H 8.339 8.339 8.135 0.204 RESID 6 (C): HA 4.870 4.870 4.698 0.172 RESID 6 (C): CA 54.068 54.068 56.823 -2.755 RESID 6 (C): CB 40.983 40.983 28.093 12.890 RESID 6 (C): H 8.218 8.218 7.696 0.522 RESID 7 (P): HA 4.443 4.443 4.445 -0.002 RESID 7 (P): CA 63.324 63.324 63.802 -0.478 RESID 7 (P): CB 32.010 32.010 31.479 0.531 RESID 8 (L): HA 4.303 4.303 4.494 -0.191 RESID 8 (L): CA 55.409 55.409 54.629 0.780 RESID 8 (L): CB 42.037 42.037 42.356 -0.319 RESID 8 (L): H 8.488 8.488 8.493 -0.005 N HA C CA CB H RESID 3 (I): ----- -0.451 ----- 2.501 -1.034 0.684 RESID 4 (Q): ----- -0.233 ----- 1.106 0.047 -0.607 RESID 5 (N): ----- -0.019 ----- 0.355 -0.860 0.204 RESID 6 (C): ----- 0.172 ----- -2.755 12.890 0.522 RESID 7 (P): ----- -0.002 ----- -0.478 0.531 ----- RESID 8 (L): ----- -0.191 ----- 0.780 -0.319 -0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 7 Average Difference: 0.113 +/- 0.200 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: 1.634 ppm Count: 6 Average Difference: -0.252 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 4.906 ppm Count: 7 Average Difference: -1.660 +/- 4.987 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 6 Average Difference: -0.342 +/- 0.636 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.904 -0.128 RESID 2 (Y): CB 38.843 38.843 38.202 0.641 RESID 2 (Y): H 8.991 8.991 8.636 0.355 RESID 3 (I): HA 4.041 4.041 4.314 -0.273 RESID 3 (I): CA 62.672 62.672 59.378 3.294 RESID 3 (I): CB 38.706 38.706 40.736 -2.030 RESID 3 (I): H 7.960 7.960 7.763 0.197 RESID 4 (Q): HA 4.110 4.110 4.294 -0.184 RESID 4 (Q): CA 57.854 57.854 56.884 0.970 RESID 4 (Q): CB 28.542 28.542 29.160 -0.619 RESID 4 (Q): H 8.229 8.229 8.599 -0.370 RESID 5 (N): HA 4.728 4.728 4.792 -0.064 RESID 5 (N): CA 53.112 53.112 52.714 0.398 RESID 5 (N): CB 38.460 38.460 38.518 -0.058 RESID 5 (N): H 8.339 8.339 8.177 0.162 RESID 6 (C): HA 4.870 4.870 4.658 0.212 RESID 6 (C): CA 54.068 54.068 57.548 -3.480 RESID 6 (C): CB 40.983 40.983 28.278 12.705 RESID 6 (C): H 8.218 8.218 7.782 0.436 RESID 7 (P): HA 4.443 4.443 4.403 0.040 RESID 7 (P): CA 63.324 63.324 64.003 -0.679 RESID 7 (P): CB 32.010 32.010 31.636 0.374 RESID 8 (L): HA 4.303 4.303 4.661 -0.358 RESID 8 (L): CA 55.409 55.409 54.596 0.813 RESID 8 (L): CB 42.037 42.037 43.121 -1.085 RESID 8 (L): H 8.488 8.488 8.447 0.041 N HA C CA CB H RESID 3 (I): ----- -0.273 ----- 3.294 -2.030 0.197 RESID 4 (Q): ----- -0.184 ----- 0.970 -0.619 -0.370 RESID 5 (N): ----- -0.064 ----- 0.398 -0.058 0.162 RESID 6 (C): ----- 0.212 ----- -3.480 12.705 0.436 RESID 7 (P): ----- 0.040 ----- -0.679 0.374 ----- RESID 8 (L): ----- -0.358 ----- 0.813 -1.085 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 7 Average Difference: 0.108 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.049 ppm Count: 6 Average Difference: -0.219 +/- 2.231 ppm DATA CS_STAT_INFO CB RMS: 4.894 ppm Count: 7 Average Difference: -1.418 +/- 5.059 ppm DATA CS_STAT_INFO HN RMS: 0.294 ppm Count: 6 Average Difference: -0.137 +/- 0.286 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.793 -0.017 RESID 2 (Y): CB 38.843 38.843 38.681 0.162 RESID 2 (Y): H 8.991 8.991 8.371 0.620 RESID 3 (I): HA 4.041 4.041 4.290 -0.249 RESID 3 (I): CA 62.672 62.672 59.118 3.554 RESID 3 (I): CB 38.706 38.706 39.532 -0.826 RESID 3 (I): H 7.960 7.960 7.284 0.676 RESID 4 (Q): HA 4.110 4.110 4.407 -0.297 RESID 4 (Q): CA 57.854 57.854 55.899 1.955 RESID 4 (Q): CB 28.542 28.542 27.751 0.791 RESID 4 (Q): H 8.229 8.229 8.494 -0.265 RESID 5 (N): HA 4.728 4.728 4.785 -0.057 RESID 5 (N): CA 53.112 53.112 53.261 -0.149 RESID 5 (N): CB 38.460 38.460 39.316 -0.856 RESID 5 (N): H 8.339 8.339 7.798 0.541 RESID 6 (C): HA 4.870 4.870 4.790 0.080 RESID 6 (C): CA 54.068 54.068 56.990 -2.922 RESID 6 (C): CB 40.983 40.983 28.951 12.032 RESID 6 (C): H 8.218 8.218 7.750 0.468 RESID 7 (P): HA 4.443 4.443 4.764 -0.321 RESID 7 (P): CA 63.324 63.324 62.570 0.754 RESID 7 (P): CB 32.010 32.010 32.674 -0.664 RESID 8 (L): HA 4.303 4.303 4.548 -0.245 RESID 8 (L): CA 55.409 55.409 55.147 0.262 RESID 8 (L): CB 42.037 42.037 41.868 0.168 RESID 8 (L): H 8.488 8.488 8.318 0.170 N HA C CA CB H RESID 3 (I): ----- -0.249 ----- 3.554 -0.826 0.676 RESID 4 (Q): ----- -0.297 ----- 1.955 0.791 -0.265 RESID 5 (N): ----- -0.057 ----- -0.149 -0.856 0.541 RESID 6 (C): ----- 0.080 ----- -2.922 12.032 0.468 RESID 7 (P): ----- -0.321 ----- 0.754 -0.664 ----- RESID 8 (L): ----- -0.245 ----- 0.262 0.168 0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 7 Average Difference: 0.158 +/- 0.157 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: 2.067 ppm Count: 6 Average Difference: -0.576 +/- 2.175 ppm DATA CS_STAT_INFO CB RMS: 4.587 ppm Count: 7 Average Difference: -1.544 +/- 4.666 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 6 Average Difference: -0.368 +/- 0.357 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.740 0.036 RESID 2 (Y): CB 38.843 38.843 39.326 -0.483 RESID 2 (Y): H 8.991 8.991 8.268 0.723 RESID 3 (I): HA 4.041 4.041 3.788 0.253 RESID 3 (I): CA 62.672 62.672 64.611 -1.939 RESID 3 (I): CB 38.706 38.706 38.203 0.503 RESID 3 (I): H 7.960 7.960 8.848 -0.888 RESID 4 (Q): HA 4.110 4.110 4.381 -0.271 RESID 4 (Q): CA 57.854 57.854 56.554 1.300 RESID 4 (Q): CB 28.542 28.542 28.430 0.112 RESID 4 (Q): H 8.229 8.229 8.423 -0.194 RESID 5 (N): HA 4.728 4.728 4.928 -0.200 RESID 5 (N): CA 53.112 53.112 53.178 -0.066 RESID 5 (N): CB 38.460 38.460 40.712 -2.252 RESID 5 (N): H 8.339 8.339 8.291 0.048 RESID 6 (C): HA 4.870 4.870 4.751 0.119 RESID 6 (C): CA 54.068 54.068 57.070 -3.002 RESID 6 (C): CB 40.983 40.983 26.423 14.560 RESID 6 (C): H 8.218 8.218 8.085 0.133 RESID 7 (P): HA 4.443 4.443 4.525 -0.082 RESID 7 (P): CA 63.324 63.324 62.929 0.395 RESID 7 (P): CB 32.010 32.010 32.351 -0.341 RESID 8 (L): HA 4.303 4.303 4.543 -0.240 RESID 8 (L): CA 55.409 55.409 55.073 0.336 RESID 8 (L): CB 42.037 42.037 42.028 0.009 RESID 8 (L): H 8.488 8.488 8.524 -0.036 N HA C CA CB H RESID 3 (I): ----- 0.253 ----- -1.939 0.503 -0.888 RESID 4 (Q): ----- -0.271 ----- 1.300 0.112 -0.194 RESID 5 (N): ----- -0.200 ----- -0.066 -2.252 0.048 RESID 6 (C): ----- 0.119 ----- -3.002 14.560 0.133 RESID 7 (P): ----- -0.082 ----- 0.395 -0.341 ----- RESID 8 (L): ----- -0.240 ----- 0.336 0.009 -0.036 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 7 Average Difference: 0.055 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 6 Average Difference: 0.496 +/- 1.628 ppm DATA CS_STAT_INFO CB RMS: 5.577 ppm Count: 7 Average Difference: -1.730 +/- 5.726 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 6 Average Difference: 0.036 +/- 0.522 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.861 -0.085 RESID 2 (Y): CB 38.843 38.843 40.162 -1.319 RESID 2 (Y): H 8.991 8.991 8.548 0.443 RESID 3 (I): HA 4.041 4.041 3.761 0.280 RESID 3 (I): CA 62.672 62.672 64.055 -1.383 RESID 3 (I): CB 38.706 38.706 38.022 0.685 RESID 3 (I): H 7.960 7.960 8.994 -1.034 RESID 4 (Q): HA 4.110 4.110 4.239 -0.129 RESID 4 (Q): CA 57.854 57.854 57.351 0.503 RESID 4 (Q): CB 28.542 28.542 28.058 0.484 RESID 4 (Q): H 8.229 8.229 8.685 -0.456 RESID 5 (N): HA 4.728 4.728 4.912 -0.184 RESID 5 (N): CA 53.112 53.112 53.349 -0.237 RESID 5 (N): CB 38.460 38.460 41.511 -3.051 RESID 5 (N): H 8.339 8.339 8.204 0.135 RESID 6 (C): HA 4.870 4.870 4.827 0.043 RESID 6 (C): CA 54.068 54.068 57.072 -3.004 RESID 6 (C): CB 40.983 40.983 26.405 14.578 RESID 6 (C): H 8.218 8.218 7.519 0.699 RESID 7 (P): HA 4.443 4.443 4.504 -0.061 RESID 7 (P): CA 63.324 63.324 63.236 0.088 RESID 7 (P): CB 32.010 32.010 31.877 0.133 RESID 8 (L): HA 4.303 4.303 4.591 -0.288 RESID 8 (L): CA 55.409 55.409 54.687 0.722 RESID 8 (L): CB 42.037 42.037 42.536 -0.499 RESID 8 (L): H 8.488 8.488 8.651 -0.163 N HA C CA CB H RESID 3 (I): ----- 0.280 ----- -1.383 0.685 -1.034 RESID 4 (Q): ----- -0.129 ----- 0.503 0.484 -0.456 RESID 5 (N): ----- -0.184 ----- -0.237 -3.051 0.135 RESID 6 (C): ----- 0.043 ----- -3.004 14.578 0.699 RESID 7 (P): ----- -0.061 ----- 0.088 0.133 ----- RESID 8 (L): ----- -0.288 ----- 0.722 -0.499 -0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 7 Average Difference: 0.061 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 6 Average Difference: 0.552 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 5.664 ppm Count: 7 Average Difference: -1.573 +/- 5.877 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 6 Average Difference: 0.063 +/- 0.630 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.937 -0.161 RESID 2 (Y): CB 38.843 38.843 39.184 -0.341 RESID 2 (Y): H 8.991 8.991 8.729 0.262 RESID 3 (I): HA 4.041 4.041 4.464 -0.423 RESID 3 (I): CA 62.672 62.672 59.792 2.880 RESID 3 (I): CB 38.706 38.706 39.520 -0.814 RESID 3 (I): H 7.960 7.960 7.658 0.302 RESID 4 (Q): HA 4.110 4.110 4.223 -0.113 RESID 4 (Q): CA 57.854 57.854 56.332 1.522 RESID 4 (Q): CB 28.542 28.542 29.218 -0.676 RESID 4 (Q): H 8.229 8.229 8.289 -0.060 RESID 5 (N): HA 4.728 4.728 4.800 -0.072 RESID 5 (N): CA 53.112 53.112 52.779 0.333 RESID 5 (N): CB 38.460 38.460 39.243 -0.783 RESID 5 (N): H 8.339 8.339 7.940 0.399 RESID 6 (C): HA 4.870 4.870 4.695 0.175 RESID 6 (C): CA 54.068 54.068 56.775 -2.707 RESID 6 (C): CB 40.983 40.983 26.592 14.391 RESID 6 (C): H 8.218 8.218 8.453 -0.235 RESID 7 (P): HA 4.443 4.443 4.421 0.022 RESID 7 (P): CA 63.324 63.324 63.191 0.133 RESID 7 (P): CB 32.010 32.010 32.116 -0.106 RESID 8 (L): HA 4.303 4.303 4.558 -0.255 RESID 8 (L): CA 55.409 55.409 54.709 0.700 RESID 8 (L): CB 42.037 42.037 42.352 -0.315 RESID 8 (L): H 8.488 8.488 8.491 -0.003 N HA C CA CB H RESID 3 (I): ----- -0.423 ----- 2.880 -0.814 0.302 RESID 4 (Q): ----- -0.113 ----- 1.522 -0.676 -0.060 RESID 5 (N): ----- -0.072 ----- 0.333 -0.783 0.399 RESID 6 (C): ----- 0.175 ----- -2.707 14.391 -0.235 RESID 7 (P): ----- 0.022 ----- 0.133 -0.106 ----- RESID 8 (L): ----- -0.255 ----- 0.700 -0.315 -0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 7 Average Difference: 0.118 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.759 ppm Count: 6 Average Difference: -0.477 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 5.465 ppm Count: 7 Average Difference: -1.622 +/- 5.637 ppm DATA CS_STAT_INFO HN RMS: 0.251 ppm Count: 6 Average Difference: -0.111 +/- 0.247 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.727 0.049 RESID 2 (Y): CB 38.843 38.843 38.422 0.421 RESID 2 (Y): H 8.991 8.991 8.476 0.515 RESID 3 (I): HA 4.041 4.041 4.445 -0.404 RESID 3 (I): CA 62.672 62.672 59.035 3.637 RESID 3 (I): CB 38.706 38.706 40.569 -1.863 RESID 3 (I): H 7.960 7.960 7.051 0.909 RESID 4 (Q): HA 4.110 4.110 4.350 -0.240 RESID 4 (Q): CA 57.854 57.854 55.546 2.308 RESID 4 (Q): CB 28.542 28.542 29.776 -1.234 RESID 4 (Q): H 8.229 8.229 8.326 -0.097 RESID 5 (N): HA 4.728 4.728 4.761 -0.033 RESID 5 (N): CA 53.112 53.112 52.418 0.694 RESID 5 (N): CB 38.460 38.460 39.126 -0.666 RESID 5 (N): H 8.339 8.339 8.120 0.219 RESID 6 (C): HA 4.870 4.870 4.459 0.411 RESID 6 (C): CA 54.068 54.068 56.939 -2.871 RESID 6 (C): CB 40.983 40.983 26.363 14.620 RESID 6 (C): H 8.218 8.218 8.122 0.096 RESID 7 (P): HA 4.443 4.443 4.444 -0.001 RESID 7 (P): CA 63.324 63.324 62.872 0.452 RESID 7 (P): CB 32.010 32.010 32.125 -0.115 RESID 8 (L): HA 4.303 4.303 4.280 0.023 RESID 8 (L): CA 55.409 55.409 54.661 0.748 RESID 8 (L): CB 42.037 42.037 41.886 0.151 RESID 8 (L): H 8.488 8.488 8.484 0.004 N HA C CA CB H RESID 3 (I): ----- -0.404 ----- 3.637 -1.863 0.909 RESID 4 (Q): ----- -0.240 ----- 2.308 -1.234 -0.097 RESID 5 (N): ----- -0.033 ----- 0.694 -0.666 0.219 RESID 6 (C): ----- 0.411 ----- -2.871 14.620 0.096 RESID 7 (P): ----- -0.001 ----- 0.452 -0.115 ----- RESID 8 (L): ----- 0.023 ----- 0.748 0.151 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 7 Average Difference: 0.028 +/- 0.255 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: 2.162 ppm Count: 6 Average Difference: -0.828 +/- 2.188 ppm DATA CS_STAT_INFO CB RMS: 5.598 ppm Count: 7 Average Difference: -1.616 +/- 5.789 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 6 Average Difference: -0.274 +/- 0.376 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.785 -0.009 RESID 2 (Y): CB 38.843 38.843 39.518 -0.675 RESID 2 (Y): H 8.991 8.991 8.512 0.479 RESID 3 (I): HA 4.041 4.041 3.408 0.633 RESID 3 (I): CA 62.672 62.672 64.580 -1.908 RESID 3 (I): CB 38.706 38.706 37.371 1.335 RESID 3 (I): H 7.960 7.960 8.148 -0.188 RESID 4 (Q): HA 4.110 4.110 4.152 -0.042 RESID 4 (Q): CA 57.854 57.854 57.222 0.632 RESID 4 (Q): CB 28.542 28.542 28.900 -0.358 RESID 4 (Q): H 8.229 8.229 7.872 0.357 RESID 5 (N): HA 4.728 4.728 4.930 -0.202 RESID 5 (N): CA 53.112 53.112 53.163 -0.051 RESID 5 (N): CB 38.460 38.460 39.728 -1.268 RESID 5 (N): H 8.339 8.339 8.140 0.199 RESID 6 (C): HA 4.870 4.870 4.822 0.048 RESID 6 (C): CA 54.068 54.068 56.794 -2.726 RESID 6 (C): CB 40.983 40.983 28.783 12.200 RESID 6 (C): H 8.218 8.218 7.402 0.816 RESID 7 (P): HA 4.443 4.443 4.331 0.112 RESID 7 (P): CA 63.324 63.324 63.189 0.135 RESID 7 (P): CB 32.010 32.010 31.264 0.746 RESID 8 (L): HA 4.303 4.303 4.560 -0.257 RESID 8 (L): CA 55.409 55.409 55.206 0.203 RESID 8 (L): CB 42.037 42.037 42.629 -0.592 RESID 8 (L): H 8.488 8.488 8.222 0.266 N HA C CA CB H RESID 3 (I): ----- 0.633 ----- -1.908 1.335 -0.188 RESID 4 (Q): ----- -0.042 ----- 0.632 -0.358 0.357 RESID 5 (N): ----- -0.202 ----- -0.051 -1.268 0.199 RESID 6 (C): ----- 0.048 ----- -2.726 12.200 0.816 RESID 7 (P): ----- 0.112 ----- 0.135 0.746 ----- RESID 8 (L): ----- -0.257 ----- 0.203 -0.592 0.266 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 7 Average Difference: -0.041 +/- 0.292 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: 1.386 ppm Count: 6 Average Difference: 0.619 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 4.686 ppm Count: 7 Average Difference: -1.627 +/- 4.747 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 6 Average Difference: -0.321 +/- 0.331 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 5.153 -0.377 RESID 2 (Y): CB 38.843 38.843 38.342 0.501 RESID 2 (Y): H 8.991 8.991 8.148 0.843 RESID 3 (I): HA 4.041 4.041 4.367 -0.326 RESID 3 (I): CA 62.672 62.672 59.938 2.734 RESID 3 (I): CB 38.706 38.706 39.740 -1.034 RESID 3 (I): H 7.960 7.960 7.175 0.785 RESID 4 (Q): HA 4.110 4.110 4.400 -0.290 RESID 4 (Q): CA 57.854 57.854 56.049 1.805 RESID 4 (Q): CB 28.542 28.542 29.436 -0.894 RESID 4 (Q): H 8.229 8.229 8.488 -0.259 RESID 5 (N): HA 4.728 4.728 4.768 -0.040 RESID 5 (N): CA 53.112 53.112 52.564 0.548 RESID 5 (N): CB 38.460 38.460 38.636 -0.176 RESID 5 (N): H 8.339 8.339 8.213 0.126 RESID 6 (C): HA 4.870 4.870 4.736 0.134 RESID 6 (C): CA 54.068 54.068 56.452 -2.384 RESID 6 (C): CB 40.983 40.983 27.920 13.063 RESID 6 (C): H 8.218 8.218 8.068 0.150 RESID 7 (P): HA 4.443 4.443 4.412 0.031 RESID 7 (P): CA 63.324 63.324 63.990 -0.666 RESID 7 (P): CB 32.010 32.010 31.647 0.363 RESID 8 (L): HA 4.303 4.303 4.540 -0.237 RESID 8 (L): CA 55.409 55.409 54.611 0.798 RESID 8 (L): CB 42.037 42.037 42.390 -0.353 RESID 8 (L): H 8.488 8.488 8.504 -0.016 N HA C CA CB H RESID 3 (I): ----- -0.326 ----- 2.734 -1.034 0.785 RESID 4 (Q): ----- -0.290 ----- 1.805 -0.894 -0.259 RESID 5 (N): ----- -0.040 ----- 0.548 -0.176 0.126 RESID 6 (C): ----- 0.134 ----- -2.384 13.063 0.150 RESID 7 (P): ----- 0.031 ----- -0.666 0.363 ----- RESID 8 (L): ----- -0.237 ----- 0.798 -0.353 -0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 7 Average Difference: 0.158 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.722 ppm Count: 6 Average Difference: -0.472 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 4.972 ppm Count: 7 Average Difference: -1.639 +/- 5.070 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 6 Average Difference: -0.272 +/- 0.445 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.669 0.107 RESID 2 (Y): CB 38.843 38.843 38.550 0.293 RESID 2 (Y): H 8.991 8.991 8.524 0.467 RESID 3 (I): HA 4.041 4.041 4.286 -0.245 RESID 3 (I): CA 62.672 62.672 58.695 3.977 RESID 3 (I): CB 38.706 38.706 39.432 -0.726 RESID 3 (I): H 7.960 7.960 7.128 0.832 RESID 4 (Q): HA 4.110 4.110 4.178 -0.068 RESID 4 (Q): CA 57.854 57.854 56.958 0.896 RESID 4 (Q): CB 28.542 28.542 28.470 0.072 RESID 4 (Q): H 8.229 8.229 8.559 -0.330 RESID 5 (N): HA 4.728 4.728 4.720 0.008 RESID 5 (N): CA 53.112 53.112 53.108 0.004 RESID 5 (N): CB 38.460 38.460 38.163 0.296 RESID 5 (N): H 8.339 8.339 8.067 0.272 RESID 6 (C): HA 4.870 4.870 4.827 0.043 RESID 6 (C): CA 54.068 54.068 55.481 -1.413 RESID 6 (C): CB 40.983 40.983 27.328 13.655 RESID 6 (C): H 8.218 8.218 7.482 0.736 RESID 7 (P): HA 4.443 4.443 4.489 -0.046 RESID 7 (P): CA 63.324 63.324 63.305 0.019 RESID 7 (P): CB 32.010 32.010 31.797 0.213 RESID 8 (L): HA 4.303 4.303 4.499 -0.196 RESID 8 (L): CA 55.409 55.409 54.675 0.734 RESID 8 (L): CB 42.037 42.037 42.405 -0.368 RESID 8 (L): H 8.488 8.488 8.664 -0.176 N HA C CA CB H RESID 3 (I): ----- -0.245 ----- 3.977 -0.726 0.832 RESID 4 (Q): ----- -0.068 ----- 0.896 0.072 -0.330 RESID 5 (N): ----- 0.008 ----- 0.004 0.296 0.272 RESID 6 (C): ----- 0.043 ----- -1.413 13.655 0.736 RESID 7 (P): ----- -0.046 ----- 0.019 0.213 ----- RESID 8 (L): ----- -0.196 ----- 0.734 -0.368 -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 7 Average Difference: 0.057 +/- 0.126 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: 1.787 ppm Count: 6 Average Difference: -0.703 +/- 1.800 ppm DATA CS_STAT_INFO CB RMS: 5.174 ppm Count: 7 Average Difference: -1.919 +/- 5.189 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 6 Average Difference: -0.300 +/- 0.474 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 5.047 -0.271 RESID 2 (Y): CB 38.843 38.843 38.274 0.569 RESID 2 (Y): H 8.991 8.991 8.374 0.617 RESID 3 (I): HA 4.041 4.041 4.423 -0.382 RESID 3 (I): CA 62.672 62.672 60.207 2.465 RESID 3 (I): CB 38.706 38.706 39.557 -0.851 RESID 3 (I): H 7.960 7.960 7.394 0.566 RESID 4 (Q): HA 4.110 4.110 4.324 -0.214 RESID 4 (Q): CA 57.854 57.854 56.483 1.371 RESID 4 (Q): CB 28.542 28.542 29.069 -0.527 RESID 4 (Q): H 8.229 8.229 8.529 -0.300 RESID 5 (N): HA 4.728 4.728 4.754 -0.026 RESID 5 (N): CA 53.112 53.112 53.277 -0.165 RESID 5 (N): CB 38.460 38.460 39.316 -0.856 RESID 5 (N): H 8.339 8.339 8.025 0.314 RESID 6 (C): HA 4.870 4.870 4.941 -0.071 RESID 6 (C): CA 54.068 54.068 55.916 -1.848 RESID 6 (C): CB 40.983 40.983 28.497 12.486 RESID 6 (C): H 8.218 8.218 8.478 -0.260 RESID 7 (P): HA 4.443 4.443 4.724 -0.281 RESID 7 (P): CA 63.324 63.324 62.876 0.448 RESID 7 (P): CB 32.010 32.010 30.900 1.110 RESID 8 (L): HA 4.303 4.303 4.428 -0.125 RESID 8 (L): CA 55.409 55.409 54.999 0.410 RESID 8 (L): CB 42.037 42.037 42.428 -0.391 RESID 8 (L): H 8.488 8.488 8.375 0.113 N HA C CA CB H RESID 3 (I): ----- -0.382 ----- 2.465 -0.851 0.566 RESID 4 (Q): ----- -0.214 ----- 1.371 -0.527 -0.300 RESID 5 (N): ----- -0.026 ----- -0.165 -0.856 0.314 RESID 6 (C): ----- -0.071 ----- -1.848 12.486 -0.260 RESID 7 (P): ----- -0.281 ----- 0.448 1.110 ----- RESID 8 (L): ----- -0.125 ----- 0.410 -0.391 0.113 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 7 Average Difference: 0.196 +/- 0.128 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: 1.400 ppm Count: 6 Average Difference: -0.447 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 4.771 ppm Count: 7 Average Difference: -1.649 +/- 4.836 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 6 Average Difference: -0.175 +/- 0.397 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.758 0.018 RESID 2 (Y): CB 38.843 38.843 39.265 -0.422 RESID 2 (Y): H 8.991 8.991 8.292 0.699 RESID 3 (I): HA 4.041 4.041 4.051 -0.010 RESID 3 (I): CA 62.672 62.672 62.787 -0.115 RESID 3 (I): CB 38.706 38.706 38.441 0.265 RESID 3 (I): H 7.960 7.960 8.278 -0.318 RESID 4 (Q): HA 4.110 4.110 4.202 -0.092 RESID 4 (Q): CA 57.854 57.854 57.839 0.015 RESID 4 (Q): CB 28.542 28.542 28.555 -0.013 RESID 4 (Q): H 8.229 8.229 8.522 -0.293 RESID 5 (N): HA 4.728 4.728 4.849 -0.121 RESID 5 (N): CA 53.112 53.112 52.772 0.340 RESID 5 (N): CB 38.460 38.460 38.054 0.406 RESID 5 (N): H 8.339 8.339 8.535 -0.196 RESID 6 (C): HA 4.870 4.870 4.868 0.002 RESID 6 (C): CA 54.068 54.068 56.073 -2.005 RESID 6 (C): CB 40.983 40.983 28.373 12.610 RESID 6 (C): H 8.218 8.218 7.547 0.671 RESID 7 (P): HA 4.443 4.443 4.680 -0.237 RESID 7 (P): CA 63.324 63.324 62.663 0.662 RESID 7 (P): CB 32.010 32.010 32.782 -0.772 RESID 8 (L): HA 4.303 4.303 4.543 -0.240 RESID 8 (L): CA 55.409 55.409 54.906 0.504 RESID 8 (L): CB 42.037 42.037 41.861 0.176 RESID 8 (L): H 8.488 8.488 8.358 0.130 N HA C CA CB H RESID 3 (I): ----- -0.010 ----- -0.115 0.265 -0.318 RESID 4 (Q): ----- -0.092 ----- 0.015 -0.013 -0.293 RESID 5 (N): ----- -0.121 ----- 0.340 0.406 -0.196 RESID 6 (C): ----- 0.002 ----- -2.005 12.610 0.671 RESID 7 (P): ----- -0.237 ----- 0.662 -0.772 ----- RESID 8 (L): ----- -0.240 ----- 0.504 0.176 0.130 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 7 Average Difference: 0.097 +/- 0.109 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: 0.898 ppm Count: 6 Average Difference: 0.100 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 4.782 ppm Count: 7 Average Difference: -1.750 +/- 4.807 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 6 Average Difference: -0.115 +/- 0.469 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.691 0.085 RESID 2 (Y): CB 38.843 38.843 39.215 -0.372 RESID 2 (Y): H 8.991 8.991 8.627 0.364 RESID 3 (I): HA 4.041 4.041 4.503 -0.462 RESID 3 (I): CA 62.672 62.672 60.069 2.603 RESID 3 (I): CB 38.706 38.706 40.031 -1.325 RESID 3 (I): H 7.960 7.960 7.437 0.523 RESID 4 (Q): HA 4.110 4.110 4.181 -0.071 RESID 4 (Q): CA 57.854 57.854 57.059 0.796 RESID 4 (Q): CB 28.542 28.542 28.853 -0.311 RESID 4 (Q): H 8.229 8.229 8.706 -0.477 RESID 5 (N): HA 4.728 4.728 4.742 -0.014 RESID 5 (N): CA 53.112 53.112 53.106 0.006 RESID 5 (N): CB 38.460 38.460 38.198 0.262 RESID 5 (N): H 8.339 8.339 8.069 0.270 RESID 6 (C): HA 4.870 4.870 4.702 0.168 RESID 6 (C): CA 54.068 54.068 56.123 -2.055 RESID 6 (C): CB 40.983 40.983 27.271 13.712 RESID 6 (C): H 8.218 8.218 7.586 0.632 RESID 7 (P): HA 4.443 4.443 4.493 -0.050 RESID 7 (P): CA 63.324 63.324 62.652 0.672 RESID 7 (P): CB 32.010 32.010 32.209 -0.199 RESID 8 (L): HA 4.303 4.303 4.480 -0.177 RESID 8 (L): CA 55.409 55.409 54.748 0.661 RESID 8 (L): CB 42.037 42.037 41.462 0.575 RESID 8 (L): H 8.488 8.488 8.396 0.092 N HA C CA CB H RESID 3 (I): ----- -0.462 ----- 2.603 -1.325 0.523 RESID 4 (Q): ----- -0.071 ----- 0.796 -0.311 -0.477 RESID 5 (N): ----- -0.014 ----- 0.006 0.262 0.270 RESID 6 (C): ----- 0.168 ----- -2.055 13.712 0.632 RESID 7 (P): ----- -0.050 ----- 0.672 -0.199 ----- RESID 8 (L): ----- -0.177 ----- 0.661 0.575 0.092 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 7 Average Difference: 0.074 +/- 0.204 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: 1.445 ppm Count: 6 Average Difference: -0.447 +/- 1.505 ppm DATA CS_STAT_INFO CB RMS: 5.216 ppm Count: 7 Average Difference: -1.763 +/- 5.302 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 6 Average Difference: -0.234 +/- 0.397 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.808 -0.032 RESID 2 (Y): CB 38.843 38.843 38.487 0.356 RESID 2 (Y): H 8.991 8.991 7.936 1.055 RESID 3 (I): HA 4.041 4.041 4.497 -0.456 RESID 3 (I): CA 62.672 62.672 59.120 3.551 RESID 3 (I): CB 38.706 38.706 41.429 -2.723 RESID 3 (I): H 7.960 7.960 7.267 0.693 RESID 4 (Q): HA 4.110 4.110 4.249 -0.139 RESID 4 (Q): CA 57.854 57.854 57.291 0.563 RESID 4 (Q): CB 28.542 28.542 28.969 -0.427 RESID 4 (Q): H 8.229 8.229 8.549 -0.320 RESID 5 (N): HA 4.728 4.728 4.735 -0.007 RESID 5 (N): CA 53.112 53.112 52.616 0.496 RESID 5 (N): CB 38.460 38.460 37.786 0.674 RESID 5 (N): H 8.339 8.339 8.217 0.122 RESID 6 (C): HA 4.870 4.870 4.393 0.477 RESID 6 (C): CA 54.068 54.068 56.840 -2.772 RESID 6 (C): CB 40.983 40.983 27.719 13.264 RESID 6 (C): H 8.218 8.218 7.740 0.478 RESID 7 (P): HA 4.443 4.443 4.442 0.001 RESID 7 (P): CA 63.324 63.324 63.459 -0.135 RESID 7 (P): CB 32.010 32.010 31.272 0.738 RESID 8 (L): HA 4.303 4.303 4.469 -0.166 RESID 8 (L): CA 55.409 55.409 54.718 0.692 RESID 8 (L): CB 42.037 42.037 42.425 -0.388 RESID 8 (L): H 8.488 8.488 8.519 -0.031 N HA C CA CB H RESID 3 (I): ----- -0.456 ----- 3.551 -2.723 0.693 RESID 4 (Q): ----- -0.139 ----- 0.563 -0.427 -0.320 RESID 5 (N): ----- -0.007 ----- 0.496 0.674 0.122 RESID 6 (C): ----- 0.477 ----- -2.772 13.264 0.478 RESID 7 (P): ----- 0.001 ----- -0.135 0.738 ----- RESID 8 (L): ----- -0.166 ----- 0.692 -0.388 -0.031 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 7 Average Difference: 0.046 +/- 0.279 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: 1.887 ppm Count: 6 Average Difference: -0.399 +/- 2.020 ppm DATA CS_STAT_INFO CB RMS: 5.138 ppm Count: 7 Average Difference: -1.642 +/- 5.259 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 6 Average Difference: -0.333 +/- 0.505 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 5.060 -0.284 RESID 2 (Y): CB 38.843 38.843 38.091 0.752 RESID 2 (Y): H 8.991 8.991 8.882 0.109 RESID 3 (I): HA 4.041 4.041 4.382 -0.341 RESID 3 (I): CA 62.672 62.672 59.944 2.728 RESID 3 (I): CB 38.706 38.706 41.151 -2.445 RESID 3 (I): H 7.960 7.960 7.689 0.271 RESID 4 (Q): HA 4.110 4.110 4.414 -0.304 RESID 4 (Q): CA 57.854 57.854 56.363 1.491 RESID 4 (Q): CB 28.542 28.542 29.420 -0.878 RESID 4 (Q): H 8.229 8.229 8.523 -0.294 RESID 5 (N): HA 4.728 4.728 4.832 -0.104 RESID 5 (N): CA 53.112 53.112 52.861 0.251 RESID 5 (N): CB 38.460 38.460 38.727 -0.267 RESID 5 (N): H 8.339 8.339 8.118 0.221 RESID 6 (C): HA 4.870 4.870 4.529 0.341 RESID 6 (C): CA 54.068 54.068 57.132 -3.064 RESID 6 (C): CB 40.983 40.983 26.950 14.033 RESID 6 (C): H 8.218 8.218 8.032 0.186 RESID 7 (P): HA 4.443 4.443 4.296 0.147 RESID 7 (P): CA 63.324 63.324 63.486 -0.162 RESID 7 (P): CB 32.010 32.010 31.572 0.438 RESID 8 (L): HA 4.303 4.303 4.627 -0.324 RESID 8 (L): CA 55.409 55.409 54.841 0.568 RESID 8 (L): CB 42.037 42.037 42.816 -0.779 RESID 8 (L): H 8.488 8.488 8.442 0.046 N HA C CA CB H RESID 3 (I): ----- -0.341 ----- 2.728 -2.445 0.271 RESID 4 (Q): ----- -0.304 ----- 1.491 -0.878 -0.294 RESID 5 (N): ----- -0.104 ----- 0.251 -0.267 0.221 RESID 6 (C): ----- 0.341 ----- -3.064 14.033 0.186 RESID 7 (P): ----- 0.147 ----- -0.162 0.438 ----- RESID 8 (L): ----- -0.324 ----- 0.568 -0.779 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 7 Average Difference: 0.124 +/- 0.269 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: 1.801 ppm Count: 6 Average Difference: -0.302 +/- 1.945 ppm DATA CS_STAT_INFO CB RMS: 5.413 ppm Count: 7 Average Difference: -1.551 +/- 5.602 ppm DATA CS_STAT_INFO HN RMS: 0.207 ppm Count: 6 Average Difference: -0.090 +/- 0.204 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.776 4.776 4.527 0.249 RESID 2 (Y): CB 38.843 38.843 38.775 0.068 RESID 2 (Y): H 8.991 8.991 8.567 0.424 RESID 3 (I): HA 4.041 4.041 4.315 -0.274 RESID 3 (I): CA 62.672 62.672 59.865 2.807 RESID 3 (I): CB 38.706 38.706 40.207 -1.501 RESID 3 (I): H 7.960 7.960 7.479 0.481 RESID 4 (Q): HA 4.110 4.110 4.163 -0.053 RESID 4 (Q): CA 57.854 57.854 56.947 0.907 RESID 4 (Q): CB 28.542 28.542 28.402 0.140 RESID 4 (Q): H 8.229 8.229 8.602 -0.373 RESID 5 (N): HA 4.728 4.728 4.748 -0.020 RESID 5 (N): CA 53.112 53.112 52.522 0.590 RESID 5 (N): CB 38.460 38.460 38.659 -0.199 RESID 5 (N): H 8.339 8.339 8.087 0.252 RESID 6 (C): HA 4.870 4.870 4.898 -0.028 RESID 6 (C): CA 54.068 54.068 55.951 -1.883 RESID 6 (C): CB 40.983 40.983 28.192 12.791 RESID 6 (C): H 8.218 8.218 7.598 0.620 RESID 7 (P): HA 4.443 4.443 4.541 -0.098 RESID 7 (P): CA 63.324 63.324 63.222 0.102 RESID 7 (P): CB 32.010 32.010 31.136 0.874 RESID 8 (L): HA 4.303 4.303 4.518 -0.215 RESID 8 (L): CA 55.409 55.409 54.533 0.876 RESID 8 (L): CB 42.037 42.037 42.258 -0.221 RESID 8 (L): H 8.488 8.488 8.464 0.024 N HA C CA CB H RESID 3 (I): ----- -0.274 ----- 2.807 -1.501 0.481 RESID 4 (Q): ----- -0.053 ----- 0.907 0.140 -0.373 RESID 5 (N): ----- -0.020 ----- 0.590 -0.199 0.252 RESID 6 (C): ----- -0.028 ----- -1.883 12.791 0.620 RESID 7 (P): ----- -0.098 ----- 0.102 0.874 ----- RESID 8 (L): ----- -0.215 ----- 0.876 -0.221 0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 7 Average Difference: 0.063 +/- 0.168 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: 1.493 ppm Count: 6 Average Difference: -0.566 +/- 1.513 ppm DATA CS_STAT_INFO CB RMS: 4.880 ppm Count: 7 Average Difference: -1.707 +/- 4.938 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 6 Average Difference: -0.238 +/- 0.363 ppm