For BMRB entry 19180: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.103 -0.097 RESID 3 (P): HA 2.262 2.262 2.600 -0.338 RESID 4 (P): HA 4.336 4.336 4.490 -0.154 RESID 5 (S): HA 4.189 4.189 4.052 0.137 RESID 5 (S): H 8.229 8.229 8.582 -0.353 RESID 9 (A): HA 4.474 4.474 4.315 0.159 RESID 9 (A): H 8.272 8.272 8.411 -0.139 RESID 10 (Y): HA 3.931 3.931 4.015 -0.084 RESID 10 (Y): H 8.545 8.545 8.190 0.355 RESID 11 (A): HA 4.125 4.125 4.073 0.052 RESID 11 (A): H 8.417 8.417 7.628 0.789 RESID 12 (Q): HA 3.955 3.955 4.076 -0.121 RESID 12 (Q): H 8.164 8.164 7.674 0.490 RESID 13 (W): HA 4.120 4.120 4.210 -0.090 RESID 13 (W): H 7.964 7.964 8.458 -0.494 RESID 14 (L): HA 3.245 3.245 3.430 -0.185 RESID 14 (L): H 8.458 8.458 7.566 0.892 RESID 15 (A): HA 3.991 3.991 4.026 -0.035 RESID 15 (A): H 7.924 7.924 7.566 0.358 RESID 19 (W): HA 4.627 4.627 4.598 0.029 RESID 19 (W): H 8.767 8.767 7.844 0.923 RESID 20 (A): HA 4.498 4.498 4.282 0.216 RESID 20 (A): H 7.851 7.851 7.879 -0.028 N HA C CA CB H RESID 3 (P): ----- -0.338 ----- ----- ----- ----- RESID 4 (P): ----- -0.154 ----- ----- ----- ----- RESID 5 (S): ----- 0.137 ----- ----- ----- -0.353 RESID 9 (A): ----- 0.159 ----- ----- ----- -0.139 RESID 10 (Y): ----- -0.084 ----- ----- ----- 0.355 RESID 11 (A): ----- 0.052 ----- ----- ----- 0.789 RESID 12 (Q): ----- -0.121 ----- ----- ----- 0.490 RESID 13 (W): ----- -0.090 ----- ----- ----- -0.494 RESID 14 (L): ----- -0.185 ----- ----- ----- 0.892 RESID 15 (A): ----- -0.035 ----- ----- ----- 0.358 RESID 19 (W): ----- 0.029 ----- ----- ----- 0.923 RESID 20 (A): ----- 0.216 ----- ----- ----- -0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 13 Average Difference: 0.039 +/- 0.155 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: 0.562 ppm Count: 10 Average Difference: -0.279 +/- 0.514 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.294 -0.288 RESID 3 (P): HA 2.262 2.262 2.637 -0.375 RESID 4 (P): HA 4.336 4.336 4.494 -0.158 RESID 5 (S): HA 4.189 4.189 4.000 0.189 RESID 5 (S): H 8.229 8.229 8.577 -0.348 RESID 9 (A): HA 4.474 4.474 4.330 0.144 RESID 9 (A): H 8.272 8.272 8.386 -0.114 RESID 10 (Y): HA 3.931 3.931 4.016 -0.085 RESID 10 (Y): H 8.545 8.545 8.320 0.225 RESID 11 (A): HA 4.125 4.125 4.050 0.075 RESID 11 (A): H 8.417 8.417 7.678 0.739 RESID 12 (Q): HA 3.955 3.955 4.069 -0.114 RESID 12 (Q): H 8.164 8.164 7.665 0.499 RESID 13 (W): HA 4.120 4.120 4.180 -0.060 RESID 13 (W): H 7.964 7.964 8.449 -0.485 RESID 14 (L): HA 3.245 3.245 3.490 -0.245 RESID 14 (L): H 8.458 8.458 7.601 0.857 RESID 15 (A): HA 3.991 3.991 4.007 -0.016 RESID 15 (A): H 7.924 7.924 7.566 0.358 RESID 19 (W): HA 4.627 4.627 4.567 0.060 RESID 19 (W): H 8.767 8.767 7.671 1.096 RESID 20 (A): HA 4.498 4.498 4.608 -0.110 RESID 20 (A): H 7.851 7.851 7.722 0.129 N HA C CA CB H RESID 3 (P): ----- -0.375 ----- ----- ----- ----- RESID 4 (P): ----- -0.158 ----- ----- ----- ----- RESID 5 (S): ----- 0.189 ----- ----- ----- -0.348 RESID 9 (A): ----- 0.144 ----- ----- ----- -0.114 RESID 10 (Y): ----- -0.085 ----- ----- ----- 0.225 RESID 11 (A): ----- 0.075 ----- ----- ----- 0.739 RESID 12 (Q): ----- -0.114 ----- ----- ----- 0.499 RESID 13 (W): ----- -0.060 ----- ----- ----- -0.485 RESID 14 (L): ----- -0.245 ----- ----- ----- 0.857 RESID 15 (A): ----- -0.016 ----- ----- ----- 0.358 RESID 19 (W): ----- 0.060 ----- ----- ----- 1.096 RESID 20 (A): ----- -0.110 ----- ----- ----- 0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 13 Average Difference: 0.076 +/- 0.167 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: 0.574 ppm Count: 10 Average Difference: -0.296 +/- 0.519 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.185 -0.179 RESID 3 (P): HA 2.262 2.262 2.670 -0.408 RESID 4 (P): HA 4.336 4.336 4.491 -0.155 RESID 5 (S): HA 4.189 4.189 4.039 0.150 RESID 5 (S): H 8.229 8.229 8.540 -0.311 RESID 9 (A): HA 4.474 4.474 4.342 0.132 RESID 9 (A): H 8.272 8.272 8.397 -0.125 RESID 10 (Y): HA 3.931 3.931 4.019 -0.088 RESID 10 (Y): H 8.545 8.545 8.302 0.243 RESID 11 (A): HA 4.125 4.125 4.088 0.037 RESID 11 (A): H 8.417 8.417 7.724 0.693 RESID 12 (Q): HA 3.955 3.955 4.046 -0.091 RESID 12 (Q): H 8.164 8.164 7.600 0.564 RESID 13 (W): HA 4.120 4.120 4.199 -0.079 RESID 13 (W): H 7.964 7.964 8.437 -0.473 RESID 14 (L): HA 3.245 3.245 3.466 -0.221 RESID 14 (L): H 8.458 8.458 7.582 0.876 RESID 15 (A): HA 3.991 3.991 4.036 -0.045 RESID 15 (A): H 7.924 7.924 7.583 0.341 RESID 19 (W): HA 4.627 4.627 4.506 0.121 RESID 19 (W): H 8.767 8.767 7.726 1.041 RESID 20 (A): HA 4.498 4.498 4.672 -0.174 RESID 20 (A): H 7.851 7.851 7.889 -0.038 N HA C CA CB H RESID 3 (P): ----- -0.408 ----- ----- ----- ----- RESID 4 (P): ----- -0.155 ----- ----- ----- ----- RESID 5 (S): ----- 0.150 ----- ----- ----- -0.311 RESID 9 (A): ----- 0.132 ----- ----- ----- -0.125 RESID 10 (Y): ----- -0.088 ----- ----- ----- 0.243 RESID 11 (A): ----- 0.037 ----- ----- ----- 0.693 RESID 12 (Q): ----- -0.091 ----- ----- ----- 0.564 RESID 13 (W): ----- -0.079 ----- ----- ----- -0.473 RESID 14 (L): ----- -0.221 ----- ----- ----- 0.876 RESID 15 (A): ----- -0.045 ----- ----- ----- 0.341 RESID 19 (W): ----- 0.121 ----- ----- ----- 1.041 RESID 20 (A): ----- -0.174 ----- ----- ----- -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 13 Average Difference: 0.077 +/- 0.159 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: 0.562 ppm Count: 10 Average Difference: -0.281 +/- 0.513 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.318 -0.312 RESID 3 (P): HA 2.262 2.262 2.635 -0.373 RESID 4 (P): HA 4.336 4.336 4.418 -0.082 RESID 5 (S): HA 4.189 4.189 4.111 0.078 RESID 5 (S): H 8.229 8.229 8.212 0.017 RESID 9 (A): HA 4.474 4.474 4.341 0.133 RESID 9 (A): H 8.272 8.272 8.409 -0.137 RESID 10 (Y): HA 3.931 3.931 4.012 -0.081 RESID 10 (Y): H 8.545 8.545 8.206 0.339 RESID 11 (A): HA 4.125 4.125 4.158 -0.033 RESID 11 (A): H 8.417 8.417 7.632 0.785 RESID 12 (Q): HA 3.955 3.955 4.082 -0.127 RESID 12 (Q): H 8.164 8.164 7.615 0.549 RESID 13 (W): HA 4.120 4.120 4.232 -0.112 RESID 13 (W): H 7.964 7.964 8.505 -0.541 RESID 14 (L): HA 3.245 3.245 3.568 -0.323 RESID 14 (L): H 8.458 8.458 7.497 0.961 RESID 15 (A): HA 3.991 3.991 4.034 -0.043 RESID 15 (A): H 7.924 7.924 7.607 0.317 RESID 19 (W): HA 4.627 4.627 4.596 0.031 RESID 19 (W): H 8.767 8.767 7.782 0.985 RESID 20 (A): HA 4.498 4.498 4.543 -0.045 RESID 20 (A): H 7.851 7.851 7.731 0.120 N HA C CA CB H RESID 3 (P): ----- -0.373 ----- ----- ----- ----- RESID 4 (P): ----- -0.082 ----- ----- ----- ----- RESID 5 (S): ----- 0.078 ----- ----- ----- 0.017 RESID 9 (A): ----- 0.133 ----- ----- ----- -0.137 RESID 10 (Y): ----- -0.081 ----- ----- ----- 0.339 RESID 11 (A): ----- -0.033 ----- ----- ----- 0.785 RESID 12 (Q): ----- -0.127 ----- ----- ----- 0.549 RESID 13 (W): ----- -0.112 ----- ----- ----- -0.541 RESID 14 (L): ----- -0.323 ----- ----- ----- 0.961 RESID 15 (A): ----- -0.043 ----- ----- ----- 0.317 RESID 19 (W): ----- 0.031 ----- ----- ----- 0.985 RESID 20 (A): ----- -0.045 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 13 Average Difference: 0.099 +/- 0.154 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: 0.579 ppm Count: 10 Average Difference: -0.339 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.416 -0.410 RESID 3 (P): HA 2.262 2.262 2.624 -0.362 RESID 4 (P): HA 4.336 4.336 4.431 -0.095 RESID 5 (S): HA 4.189 4.189 4.114 0.075 RESID 5 (S): H 8.229 8.229 8.119 0.110 RESID 9 (A): HA 4.474 4.474 4.229 0.245 RESID 9 (A): H 8.272 8.272 8.398 -0.126 RESID 10 (Y): HA 3.931 3.931 4.017 -0.086 RESID 10 (Y): H 8.545 8.545 8.095 0.450 RESID 11 (A): HA 4.125 4.125 4.119 0.006 RESID 11 (A): H 8.417 8.417 7.662 0.755 RESID 12 (Q): HA 3.955 3.955 4.088 -0.133 RESID 12 (Q): H 8.164 8.164 7.685 0.479 RESID 13 (W): HA 4.120 4.120 4.180 -0.060 RESID 13 (W): H 7.964 7.964 8.408 -0.444 RESID 14 (L): HA 3.245 3.245 3.535 -0.290 RESID 14 (L): H 8.458 8.458 7.485 0.973 RESID 15 (A): HA 3.991 3.991 4.026 -0.035 RESID 15 (A): H 7.924 7.924 7.573 0.351 RESID 19 (W): HA 4.627 4.627 4.610 0.017 RESID 19 (W): H 8.767 8.767 7.713 1.054 RESID 20 (A): HA 4.498 4.498 4.660 -0.162 RESID 20 (A): H 7.851 7.851 7.798 0.053 N HA C CA CB H RESID 3 (P): ----- -0.362 ----- ----- ----- ----- RESID 4 (P): ----- -0.095 ----- ----- ----- ----- RESID 5 (S): ----- 0.075 ----- ----- ----- 0.110 RESID 9 (A): ----- 0.245 ----- ----- ----- -0.126 RESID 10 (Y): ----- -0.086 ----- ----- ----- 0.450 RESID 11 (A): ----- 0.006 ----- ----- ----- 0.755 RESID 12 (Q): ----- -0.133 ----- ----- ----- 0.479 RESID 13 (W): ----- -0.060 ----- ----- ----- -0.444 RESID 14 (L): ----- -0.290 ----- ----- ----- 0.973 RESID 15 (A): ----- -0.035 ----- ----- ----- 0.351 RESID 19 (W): ----- 0.017 ----- ----- ----- 1.054 RESID 20 (A): ----- -0.162 ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 13 Average Difference: 0.099 +/- 0.179 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: 0.584 ppm Count: 10 Average Difference: -0.366 +/- 0.480 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.543 -0.537 RESID 3 (P): HA 2.262 2.262 2.631 -0.369 RESID 4 (P): HA 4.336 4.336 4.446 -0.110 RESID 5 (S): HA 4.189 4.189 4.126 0.063 RESID 5 (S): H 8.229 8.229 8.308 -0.079 RESID 9 (A): HA 4.474 4.474 4.331 0.143 RESID 9 (A): H 8.272 8.272 8.411 -0.139 RESID 10 (Y): HA 3.931 3.931 4.011 -0.080 RESID 10 (Y): H 8.545 8.545 8.185 0.360 RESID 11 (A): HA 4.125 4.125 4.123 0.002 RESID 11 (A): H 8.417 8.417 7.666 0.751 RESID 12 (Q): HA 3.955 3.955 4.086 -0.131 RESID 12 (Q): H 8.164 8.164 7.689 0.474 RESID 13 (W): HA 4.120 4.120 4.176 -0.056 RESID 13 (W): H 7.964 7.964 8.438 -0.474 RESID 14 (L): HA 3.245 3.245 3.542 -0.297 RESID 14 (L): H 8.458 8.458 7.490 0.968 RESID 15 (A): HA 3.991 3.991 4.040 -0.049 RESID 15 (A): H 7.924 7.924 7.597 0.327 RESID 19 (W): HA 4.627 4.627 4.607 0.020 RESID 19 (W): H 8.767 8.767 7.676 1.091 RESID 20 (A): HA 4.498 4.498 4.675 -0.177 RESID 20 (A): H 7.851 7.851 7.781 0.070 N HA C CA CB H RESID 3 (P): ----- -0.369 ----- ----- ----- ----- RESID 4 (P): ----- -0.110 ----- ----- ----- ----- RESID 5 (S): ----- 0.063 ----- ----- ----- -0.079 RESID 9 (A): ----- 0.143 ----- ----- ----- -0.139 RESID 10 (Y): ----- -0.080 ----- ----- ----- 0.360 RESID 11 (A): ----- 0.002 ----- ----- ----- 0.751 RESID 12 (Q): ----- -0.131 ----- ----- ----- 0.474 RESID 13 (W): ----- -0.056 ----- ----- ----- -0.474 RESID 14 (L): ----- -0.297 ----- ----- ----- 0.968 RESID 15 (A): ----- -0.049 ----- ----- ----- 0.327 RESID 19 (W): ----- 0.020 ----- ----- ----- 1.091 RESID 20 (A): ----- -0.177 ----- ----- ----- 0.070 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: 13 Average Difference: 0.121 +/- 0.187 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: 0.584 ppm Count: 10 Average Difference: -0.335 +/- 0.504 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.289 -0.283 RESID 3 (P): HA 2.262 2.262 2.482 -0.220 RESID 4 (P): HA 4.336 4.336 4.494 -0.158 RESID 5 (S): HA 4.189 4.189 4.071 0.118 RESID 5 (S): H 8.229 8.229 8.263 -0.034 RESID 9 (A): HA 4.474 4.474 4.292 0.182 RESID 9 (A): H 8.272 8.272 8.562 -0.290 RESID 10 (Y): HA 3.931 3.931 4.028 -0.097 RESID 10 (Y): H 8.545 8.545 7.828 0.717 RESID 11 (A): HA 4.125 4.125 4.103 0.022 RESID 11 (A): H 8.417 8.417 7.556 0.861 RESID 12 (Q): HA 3.955 3.955 4.054 -0.099 RESID 12 (Q): H 8.164 8.164 7.600 0.564 RESID 13 (W): HA 4.120 4.120 4.239 -0.119 RESID 13 (W): H 7.964 7.964 8.581 -0.617 RESID 14 (L): HA 3.245 3.245 3.543 -0.298 RESID 14 (L): H 8.458 8.458 7.512 0.946 RESID 15 (A): HA 3.991 3.991 4.043 -0.052 RESID 15 (A): H 7.924 7.924 7.592 0.332 RESID 19 (W): HA 4.627 4.627 4.611 0.016 RESID 19 (W): H 8.767 8.767 7.852 0.915 RESID 20 (A): HA 4.498 4.498 4.573 -0.075 RESID 20 (A): H 7.851 7.851 7.708 0.143 N HA C CA CB H RESID 3 (P): ----- -0.220 ----- ----- ----- ----- RESID 4 (P): ----- -0.158 ----- ----- ----- ----- RESID 5 (S): ----- 0.118 ----- ----- ----- -0.034 RESID 9 (A): ----- 0.182 ----- ----- ----- -0.290 RESID 10 (Y): ----- -0.097 ----- ----- ----- 0.717 RESID 11 (A): ----- 0.022 ----- ----- ----- 0.861 RESID 12 (Q): ----- -0.099 ----- ----- ----- 0.564 RESID 13 (W): ----- -0.119 ----- ----- ----- -0.617 RESID 14 (L): ----- -0.298 ----- ----- ----- 0.946 RESID 15 (A): ----- -0.052 ----- ----- ----- 0.332 RESID 19 (W): ----- 0.016 ----- ----- ----- 0.915 RESID 20 (A): ----- -0.075 ----- ----- ----- 0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 13 Average Difference: 0.082 +/- 0.143 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: 0.625 ppm Count: 10 Average Difference: -0.354 +/- 0.543 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.464 -0.458 RESID 3 (P): HA 2.262 2.262 2.689 -0.427 RESID 4 (P): HA 4.336 4.336 4.492 -0.156 RESID 5 (S): HA 4.189 4.189 4.027 0.162 RESID 5 (S): H 8.229 8.229 8.544 -0.315 RESID 9 (A): HA 4.474 4.474 4.318 0.156 RESID 9 (A): H 8.272 8.272 8.400 -0.128 RESID 10 (Y): HA 3.931 3.931 4.022 -0.091 RESID 10 (Y): H 8.545 8.545 8.276 0.269 RESID 11 (A): HA 4.125 4.125 4.069 0.056 RESID 11 (A): H 8.417 8.417 7.601 0.816 RESID 12 (Q): HA 3.955 3.955 4.061 -0.106 RESID 12 (Q): H 8.164 8.164 7.590 0.574 RESID 13 (W): HA 4.120 4.120 4.191 -0.071 RESID 13 (W): H 7.964 7.964 8.587 -0.623 RESID 14 (L): HA 3.245 3.245 3.475 -0.230 RESID 14 (L): H 8.458 8.458 7.580 0.878 RESID 15 (A): HA 3.991 3.991 4.031 -0.040 RESID 15 (A): H 7.924 7.924 7.596 0.328 RESID 19 (W): HA 4.627 4.627 4.606 0.021 RESID 19 (W): H 8.767 8.767 7.692 1.075 RESID 20 (A): HA 4.498 4.498 4.669 -0.171 RESID 20 (A): H 7.851 7.851 7.702 0.149 N HA C CA CB H RESID 3 (P): ----- -0.427 ----- ----- ----- ----- RESID 4 (P): ----- -0.156 ----- ----- ----- ----- RESID 5 (S): ----- 0.162 ----- ----- ----- -0.315 RESID 9 (A): ----- 0.156 ----- ----- ----- -0.128 RESID 10 (Y): ----- -0.091 ----- ----- ----- 0.269 RESID 11 (A): ----- 0.056 ----- ----- ----- 0.816 RESID 12 (Q): ----- -0.106 ----- ----- ----- 0.574 RESID 13 (W): ----- -0.071 ----- ----- ----- -0.623 RESID 14 (L): ----- -0.230 ----- ----- ----- 0.878 RESID 15 (A): ----- -0.040 ----- ----- ----- 0.328 RESID 19 (W): ----- 0.021 ----- ----- ----- 1.075 RESID 20 (A): ----- -0.171 ----- ----- ----- 0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 13 Average Difference: 0.104 +/- 0.191 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: 10 Average Difference: -0.302 +/- 0.549 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.244 -0.238 RESID 3 (P): HA 2.262 2.262 2.694 -0.432 RESID 4 (P): HA 4.336 4.336 4.436 -0.100 RESID 5 (S): HA 4.189 4.189 4.054 0.135 RESID 5 (S): H 8.229 8.229 8.266 -0.037 RESID 9 (A): HA 4.474 4.474 4.313 0.161 RESID 9 (A): H 8.272 8.272 8.563 -0.291 RESID 10 (Y): HA 3.931 3.931 4.025 -0.094 RESID 10 (Y): H 8.545 8.545 7.898 0.647 RESID 11 (A): HA 4.125 4.125 4.117 0.008 RESID 11 (A): H 8.417 8.417 7.630 0.787 RESID 12 (Q): HA 3.955 3.955 4.081 -0.126 RESID 12 (Q): H 8.164 8.164 7.686 0.478 RESID 13 (W): HA 4.120 4.120 4.226 -0.106 RESID 13 (W): H 7.964 7.964 8.513 -0.549 RESID 14 (L): HA 3.245 3.245 3.579 -0.334 RESID 14 (L): H 8.458 8.458 7.401 1.057 RESID 15 (A): HA 3.991 3.991 4.023 -0.032 RESID 15 (A): H 7.924 7.924 7.596 0.328 RESID 19 (W): HA 4.627 4.627 4.644 -0.017 RESID 19 (W): H 8.767 8.767 7.980 0.787 RESID 20 (A): HA 4.498 4.498 4.256 0.242 RESID 20 (A): H 7.851 7.851 7.890 -0.039 N HA C CA CB H RESID 3 (P): ----- -0.432 ----- ----- ----- ----- RESID 4 (P): ----- -0.100 ----- ----- ----- ----- RESID 5 (S): ----- 0.135 ----- ----- ----- -0.037 RESID 9 (A): ----- 0.161 ----- ----- ----- -0.291 RESID 10 (Y): ----- -0.094 ----- ----- ----- 0.647 RESID 11 (A): ----- 0.008 ----- ----- ----- 0.787 RESID 12 (Q): ----- -0.126 ----- ----- ----- 0.478 RESID 13 (W): ----- -0.106 ----- ----- ----- -0.549 RESID 14 (L): ----- -0.334 ----- ----- ----- 1.057 RESID 15 (A): ----- -0.032 ----- ----- ----- 0.328 RESID 19 (W): ----- -0.017 ----- ----- ----- 0.787 RESID 20 (A): ----- 0.242 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 13 Average Difference: 0.072 +/- 0.191 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: 0.591 ppm Count: 10 Average Difference: -0.317 +/- 0.527 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.078 -0.072 RESID 3 (P): HA 2.262 2.262 2.640 -0.378 RESID 4 (P): HA 4.336 4.336 4.438 -0.102 RESID 5 (S): HA 4.189 4.189 4.043 0.146 RESID 5 (S): H 8.229 8.229 8.550 -0.321 RESID 9 (A): HA 4.474 4.474 4.315 0.159 RESID 9 (A): H 8.272 8.272 8.400 -0.128 RESID 10 (Y): HA 3.931 3.931 4.017 -0.086 RESID 10 (Y): H 8.545 8.545 8.248 0.297 RESID 11 (A): HA 4.125 4.125 4.065 0.060 RESID 11 (A): H 8.417 8.417 7.658 0.759 RESID 12 (Q): HA 3.955 3.955 4.072 -0.117 RESID 12 (Q): H 8.164 8.164 7.675 0.489 RESID 13 (W): HA 4.120 4.120 4.205 -0.085 RESID 13 (W): H 7.964 7.964 8.438 -0.474 RESID 14 (L): HA 3.245 3.245 3.434 -0.189 RESID 14 (L): H 8.458 8.458 7.584 0.874 RESID 15 (A): HA 3.991 3.991 4.026 -0.035 RESID 15 (A): H 7.924 7.924 7.590 0.334 RESID 19 (W): HA 4.627 4.627 4.555 0.072 RESID 19 (W): H 8.767 8.767 7.740 1.027 RESID 20 (A): HA 4.498 4.498 4.535 -0.037 RESID 20 (A): H 7.851 7.851 7.843 0.008 N HA C CA CB H RESID 3 (P): ----- -0.378 ----- ----- ----- ----- RESID 4 (P): ----- -0.102 ----- ----- ----- ----- RESID 5 (S): ----- 0.146 ----- ----- ----- -0.321 RESID 9 (A): ----- 0.159 ----- ----- ----- -0.128 RESID 10 (Y): ----- -0.086 ----- ----- ----- 0.297 RESID 11 (A): ----- 0.060 ----- ----- ----- 0.759 RESID 12 (Q): ----- -0.117 ----- ----- ----- 0.489 RESID 13 (W): ----- -0.085 ----- ----- ----- -0.474 RESID 14 (L): ----- -0.189 ----- ----- ----- 0.874 RESID 15 (A): ----- -0.035 ----- ----- ----- 0.334 RESID 19 (W): ----- 0.072 ----- ----- ----- 1.027 RESID 20 (A): ----- -0.037 ----- ----- ----- 0.008 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 13 Average Difference: 0.051 +/- 0.143 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: 0.564 ppm Count: 10 Average Difference: -0.287 +/- 0.512 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.061 -0.055 RESID 3 (P): HA 2.262 2.262 2.687 -0.425 RESID 4 (P): HA 4.336 4.336 4.451 -0.115 RESID 5 (S): HA 4.189 4.189 4.119 0.070 RESID 5 (S): H 8.229 8.229 8.322 -0.093 RESID 9 (A): HA 4.474 4.474 4.335 0.139 RESID 9 (A): H 8.272 8.272 8.413 -0.141 RESID 10 (Y): HA 3.931 3.931 4.029 -0.098 RESID 10 (Y): H 8.545 8.545 8.191 0.354 RESID 11 (A): HA 4.125 4.125 4.133 -0.008 RESID 11 (A): H 8.417 8.417 7.683 0.734 RESID 12 (Q): HA 3.955 3.955 4.085 -0.130 RESID 12 (Q): H 8.164 8.164 7.691 0.473 RESID 13 (W): HA 4.120 4.120 4.173 -0.053 RESID 13 (W): H 7.964 7.964 8.494 -0.530 RESID 14 (L): HA 3.245 3.245 3.562 -0.317 RESID 14 (L): H 8.458 8.458 7.382 1.076 RESID 15 (A): HA 3.991 3.991 4.041 -0.050 RESID 15 (A): H 7.924 7.924 7.600 0.324 RESID 19 (W): HA 4.627 4.627 4.499 0.128 RESID 19 (W): H 8.767 8.767 7.664 1.103 RESID 20 (A): HA 4.498 4.498 4.676 -0.178 RESID 20 (A): H 7.851 7.851 7.831 0.020 N HA C CA CB H RESID 3 (P): ----- -0.425 ----- ----- ----- ----- RESID 4 (P): ----- -0.115 ----- ----- ----- ----- RESID 5 (S): ----- 0.070 ----- ----- ----- -0.093 RESID 9 (A): ----- 0.139 ----- ----- ----- -0.141 RESID 10 (Y): ----- -0.098 ----- ----- ----- 0.354 RESID 11 (A): ----- -0.008 ----- ----- ----- 0.734 RESID 12 (Q): ----- -0.130 ----- ----- ----- 0.473 RESID 13 (W): ----- -0.053 ----- ----- ----- -0.530 RESID 14 (L): ----- -0.317 ----- ----- ----- 1.076 RESID 15 (A): ----- -0.050 ----- ----- ----- 0.324 RESID 19 (W): ----- 0.128 ----- ----- ----- 1.103 RESID 20 (A): ----- -0.178 ----- ----- ----- 0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 13 Average Difference: 0.084 +/- 0.161 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: 0.606 ppm Count: 10 Average Difference: -0.332 +/- 0.535 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.235 -0.229 RESID 3 (P): HA 2.262 2.262 2.554 -0.292 RESID 4 (P): HA 4.336 4.336 4.439 -0.103 RESID 5 (S): HA 4.189 4.189 4.069 0.120 RESID 5 (S): H 8.229 8.229 8.223 0.006 RESID 9 (A): HA 4.474 4.474 4.307 0.167 RESID 9 (A): H 8.272 8.272 8.482 -0.210 RESID 10 (Y): HA 3.931 3.931 4.031 -0.100 RESID 10 (Y): H 8.545 8.545 7.919 0.626 RESID 11 (A): HA 4.125 4.125 4.131 -0.006 RESID 11 (A): H 8.417 8.417 7.600 0.817 RESID 12 (Q): HA 3.955 3.955 4.073 -0.118 RESID 12 (Q): H 8.164 8.164 7.608 0.556 RESID 13 (W): HA 4.120 4.120 4.204 -0.084 RESID 13 (W): H 7.964 7.964 8.587 -0.623 RESID 14 (L): HA 3.245 3.245 3.547 -0.302 RESID 14 (L): H 8.458 8.458 7.496 0.962 RESID 15 (A): HA 3.991 3.991 4.041 -0.050 RESID 15 (A): H 7.924 7.924 7.596 0.328 RESID 19 (W): HA 4.627 4.627 4.625 0.002 RESID 19 (W): H 8.767 8.767 7.780 0.987 RESID 20 (A): HA 4.498 4.498 4.561 -0.063 RESID 20 (A): H 7.851 7.851 7.749 0.102 N HA C CA CB H RESID 3 (P): ----- -0.292 ----- ----- ----- ----- RESID 4 (P): ----- -0.103 ----- ----- ----- ----- RESID 5 (S): ----- 0.120 ----- ----- ----- 0.006 RESID 9 (A): ----- 0.167 ----- ----- ----- -0.210 RESID 10 (Y): ----- -0.100 ----- ----- ----- 0.626 RESID 11 (A): ----- -0.006 ----- ----- ----- 0.817 RESID 12 (Q): ----- -0.118 ----- ----- ----- 0.556 RESID 13 (W): ----- -0.084 ----- ----- ----- -0.623 RESID 14 (L): ----- -0.302 ----- ----- ----- 0.962 RESID 15 (A): ----- -0.050 ----- ----- ----- 0.328 RESID 19 (W): ----- 0.002 ----- ----- ----- 0.987 RESID 20 (A): ----- -0.063 ----- ----- ----- 0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 13 Average Difference: 0.081 +/- 0.139 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: 0.618 ppm Count: 10 Average Difference: -0.355 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.420 -0.414 RESID 3 (P): HA 2.262 2.262 2.599 -0.337 RESID 4 (P): HA 4.336 4.336 4.417 -0.081 RESID 5 (S): HA 4.189 4.189 4.105 0.084 RESID 5 (S): H 8.229 8.229 8.109 0.120 RESID 9 (A): HA 4.474 4.474 4.221 0.253 RESID 9 (A): H 8.272 8.272 8.379 -0.107 RESID 10 (Y): HA 3.931 3.931 4.017 -0.086 RESID 10 (Y): H 8.545 8.545 8.114 0.431 RESID 11 (A): HA 4.125 4.125 4.104 0.021 RESID 11 (A): H 8.417 8.417 7.666 0.751 RESID 12 (Q): HA 3.955 3.955 4.079 -0.124 RESID 12 (Q): H 8.164 8.164 7.693 0.471 RESID 13 (W): HA 4.120 4.120 4.191 -0.071 RESID 13 (W): H 7.964 7.964 8.438 -0.474 RESID 14 (L): HA 3.245 3.245 3.539 -0.294 RESID 14 (L): H 8.458 8.458 7.607 0.851 RESID 15 (A): HA 3.991 3.991 4.016 -0.025 RESID 15 (A): H 7.924 7.924 7.623 0.301 RESID 19 (W): HA 4.627 4.627 4.556 0.071 RESID 19 (W): H 8.767 8.767 7.706 1.061 RESID 20 (A): HA 4.498 4.498 4.653 -0.155 RESID 20 (A): H 7.851 7.851 7.727 0.124 N HA C CA CB H RESID 3 (P): ----- -0.337 ----- ----- ----- ----- RESID 4 (P): ----- -0.081 ----- ----- ----- ----- RESID 5 (S): ----- 0.084 ----- ----- ----- 0.120 RESID 9 (A): ----- 0.253 ----- ----- ----- -0.107 RESID 10 (Y): ----- -0.086 ----- ----- ----- 0.431 RESID 11 (A): ----- 0.021 ----- ----- ----- 0.751 RESID 12 (Q): ----- -0.124 ----- ----- ----- 0.471 RESID 13 (W): ----- -0.071 ----- ----- ----- -0.474 RESID 14 (L): ----- -0.294 ----- ----- ----- 0.851 RESID 15 (A): ----- -0.025 ----- ----- ----- 0.301 RESID 19 (W): ----- 0.071 ----- ----- ----- 1.061 RESID 20 (A): ----- -0.155 ----- ----- ----- 0.124 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 13 Average Difference: 0.089 +/- 0.183 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: 0.564 ppm Count: 10 Average Difference: -0.353 +/- 0.463 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.457 -0.451 RESID 3 (P): HA 2.262 2.262 2.698 -0.436 RESID 4 (P): HA 4.336 4.336 4.430 -0.094 RESID 5 (S): HA 4.189 4.189 4.007 0.182 RESID 5 (S): H 8.229 8.229 8.612 -0.383 RESID 9 (A): HA 4.474 4.474 4.248 0.226 RESID 9 (A): H 8.272 8.272 8.555 -0.283 RESID 10 (Y): HA 3.931 3.931 4.017 -0.086 RESID 10 (Y): H 8.545 8.545 8.320 0.225 RESID 11 (A): HA 4.125 4.125 4.082 0.043 RESID 11 (A): H 8.417 8.417 7.683 0.734 RESID 12 (Q): HA 3.955 3.955 4.058 -0.103 RESID 12 (Q): H 8.164 8.164 7.595 0.569 RESID 13 (W): HA 4.120 4.120 4.224 -0.104 RESID 13 (W): H 7.964 7.964 8.527 -0.563 RESID 14 (L): HA 3.245 3.245 3.480 -0.235 RESID 14 (L): H 8.458 8.458 7.581 0.877 RESID 15 (A): HA 3.991 3.991 4.023 -0.032 RESID 15 (A): H 7.924 7.924 7.633 0.291 RESID 19 (W): HA 4.627 4.627 4.586 0.041 RESID 19 (W): H 8.767 8.767 7.742 1.025 RESID 20 (A): HA 4.498 4.498 4.602 -0.104 RESID 20 (A): H 7.851 7.851 7.720 0.131 N HA C CA CB H RESID 3 (P): ----- -0.436 ----- ----- ----- ----- RESID 4 (P): ----- -0.094 ----- ----- ----- ----- RESID 5 (S): ----- 0.182 ----- ----- ----- -0.383 RESID 9 (A): ----- 0.226 ----- ----- ----- -0.283 RESID 10 (Y): ----- -0.086 ----- ----- ----- 0.225 RESID 11 (A): ----- 0.043 ----- ----- ----- 0.734 RESID 12 (Q): ----- -0.103 ----- ----- ----- 0.569 RESID 13 (W): ----- -0.104 ----- ----- ----- -0.563 RESID 14 (L): ----- -0.235 ----- ----- ----- 0.877 RESID 15 (A): ----- -0.032 ----- ----- ----- 0.291 RESID 19 (W): ----- 0.041 ----- ----- ----- 1.025 RESID 20 (A): ----- -0.104 ----- ----- ----- 0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 13 Average Difference: 0.089 +/- 0.201 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: 0.581 ppm Count: 10 Average Difference: -0.262 +/- 0.547 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.118 -0.112 RESID 3 (P): HA 2.262 2.262 2.536 -0.274 RESID 4 (P): HA 4.336 4.336 4.466 -0.130 RESID 5 (S): HA 4.189 4.189 3.977 0.212 RESID 5 (S): H 8.229 8.229 8.648 -0.419 RESID 9 (A): HA 4.474 4.474 4.288 0.186 RESID 9 (A): H 8.272 8.272 8.561 -0.289 RESID 10 (Y): HA 3.931 3.931 4.036 -0.105 RESID 10 (Y): H 8.545 8.545 7.970 0.575 RESID 11 (A): HA 4.125 4.125 4.022 0.103 RESID 11 (A): H 8.417 8.417 7.546 0.871 RESID 12 (Q): HA 3.955 3.955 4.035 -0.080 RESID 12 (Q): H 8.164 8.164 7.576 0.588 RESID 13 (W): HA 4.120 4.120 4.214 -0.094 RESID 13 (W): H 7.964 7.964 8.430 -0.466 RESID 14 (L): HA 3.245 3.245 3.460 -0.215 RESID 14 (L): H 8.458 8.458 7.615 0.843 RESID 15 (A): HA 3.991 3.991 4.014 -0.023 RESID 15 (A): H 7.924 7.924 7.574 0.350 RESID 19 (W): HA 4.627 4.627 4.546 0.081 RESID 19 (W): H 8.767 8.767 7.704 1.063 RESID 20 (A): HA 4.498 4.498 4.601 -0.103 RESID 20 (A): H 7.851 7.851 7.732 0.119 N HA C CA CB H RESID 3 (P): ----- -0.274 ----- ----- ----- ----- RESID 4 (P): ----- -0.130 ----- ----- ----- ----- RESID 5 (S): ----- 0.212 ----- ----- ----- -0.419 RESID 9 (A): ----- 0.186 ----- ----- ----- -0.289 RESID 10 (Y): ----- -0.105 ----- ----- ----- 0.575 RESID 11 (A): ----- 0.103 ----- ----- ----- 0.871 RESID 12 (Q): ----- -0.080 ----- ----- ----- 0.588 RESID 13 (W): ----- -0.094 ----- ----- ----- -0.466 RESID 14 (L): ----- -0.215 ----- ----- ----- 0.843 RESID 15 (A): ----- -0.023 ----- ----- ----- 0.350 RESID 19 (W): ----- 0.081 ----- ----- ----- 1.063 RESID 20 (A): ----- -0.103 ----- ----- ----- 0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 13 Average Difference: 0.043 +/- 0.148 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: 0.624 ppm Count: 10 Average Difference: -0.324 +/- 0.562 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 3.889 0.117 RESID 3 (P): HA 2.262 2.262 2.610 -0.348 RESID 4 (P): HA 4.336 4.336 4.449 -0.113 RESID 5 (S): HA 4.189 4.189 4.102 0.087 RESID 5 (S): H 8.229 8.229 8.238 -0.009 RESID 9 (A): HA 4.474 4.474 4.334 0.140 RESID 9 (A): H 8.272 8.272 8.406 -0.134 RESID 10 (Y): HA 3.931 3.931 4.014 -0.083 RESID 10 (Y): H 8.545 8.545 8.201 0.344 RESID 11 (A): HA 4.125 4.125 4.115 0.010 RESID 11 (A): H 8.417 8.417 7.680 0.737 RESID 12 (Q): HA 3.955 3.955 4.083 -0.128 RESID 12 (Q): H 8.164 8.164 7.681 0.483 RESID 13 (W): HA 4.120 4.120 4.203 -0.083 RESID 13 (W): H 7.964 7.964 8.385 -0.421 RESID 14 (L): HA 3.245 3.245 3.515 -0.270 RESID 14 (L): H 8.458 8.458 7.503 0.955 RESID 15 (A): HA 3.991 3.991 4.023 -0.032 RESID 15 (A): H 7.924 7.924 7.576 0.348 RESID 19 (W): HA 4.627 4.627 4.520 0.107 RESID 19 (W): H 8.767 8.767 7.694 1.073 RESID 20 (A): HA 4.498 4.498 4.582 -0.084 RESID 20 (A): H 7.851 7.851 7.791 0.060 N HA C CA CB H RESID 3 (P): ----- -0.348 ----- ----- ----- ----- RESID 4 (P): ----- -0.113 ----- ----- ----- ----- RESID 5 (S): ----- 0.087 ----- ----- ----- -0.009 RESID 9 (A): ----- 0.140 ----- ----- ----- -0.134 RESID 10 (Y): ----- -0.083 ----- ----- ----- 0.344 RESID 11 (A): ----- 0.010 ----- ----- ----- 0.737 RESID 12 (Q): ----- -0.128 ----- ----- ----- 0.483 RESID 13 (W): ----- -0.083 ----- ----- ----- -0.421 RESID 14 (L): ----- -0.270 ----- ----- ----- 0.955 RESID 15 (A): ----- -0.032 ----- ----- ----- 0.348 RESID 19 (W): ----- 0.107 ----- ----- ----- 1.073 RESID 20 (A): ----- -0.084 ----- ----- ----- 0.060 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 13 Average Difference: 0.052 +/- 0.148 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: 0.573 ppm Count: 10 Average Difference: -0.344 +/- 0.483 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.237 -0.231 RESID 3 (P): HA 2.262 2.262 2.571 -0.309 RESID 4 (P): HA 4.336 4.336 4.459 -0.123 RESID 5 (S): HA 4.189 4.189 3.990 0.199 RESID 5 (S): H 8.229 8.229 8.631 -0.402 RESID 9 (A): HA 4.474 4.474 4.302 0.172 RESID 9 (A): H 8.272 8.272 8.561 -0.289 RESID 10 (Y): HA 3.931 3.931 4.030 -0.099 RESID 10 (Y): H 8.545 8.545 7.965 0.580 RESID 11 (A): HA 4.125 4.125 4.028 0.097 RESID 11 (A): H 8.417 8.417 7.618 0.799 RESID 12 (Q): HA 3.955 3.955 4.066 -0.111 RESID 12 (Q): H 8.164 8.164 7.678 0.486 RESID 13 (W): HA 4.120 4.120 4.211 -0.091 RESID 13 (W): H 7.964 7.964 8.381 -0.417 RESID 14 (L): HA 3.245 3.245 3.434 -0.189 RESID 14 (L): H 8.458 8.458 7.596 0.862 RESID 15 (A): HA 3.991 3.991 4.039 -0.048 RESID 15 (A): H 7.924 7.924 7.601 0.323 RESID 19 (W): HA 4.627 4.627 4.582 0.045 RESID 19 (W): H 8.767 8.767 7.741 1.026 RESID 20 (A): HA 4.498 4.498 4.620 -0.122 RESID 20 (A): H 7.851 7.851 7.703 0.148 N HA C CA CB H RESID 3 (P): ----- -0.309 ----- ----- ----- ----- RESID 4 (P): ----- -0.123 ----- ----- ----- ----- RESID 5 (S): ----- 0.199 ----- ----- ----- -0.402 RESID 9 (A): ----- 0.172 ----- ----- ----- -0.289 RESID 10 (Y): ----- -0.099 ----- ----- ----- 0.580 RESID 11 (A): ----- 0.097 ----- ----- ----- 0.799 RESID 12 (Q): ----- -0.111 ----- ----- ----- 0.486 RESID 13 (W): ----- -0.091 ----- ----- ----- -0.417 RESID 14 (L): ----- -0.189 ----- ----- ----- 0.862 RESID 15 (A): ----- -0.048 ----- ----- ----- 0.323 RESID 19 (W): ----- 0.045 ----- ----- ----- 1.026 RESID 20 (A): ----- -0.122 ----- ----- ----- 0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 13 Average Difference: 0.062 +/- 0.152 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: 10 Average Difference: -0.312 +/- 0.535 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.078 -0.072 RESID 3 (P): HA 2.262 2.262 2.603 -0.342 RESID 4 (P): HA 4.336 4.336 4.417 -0.081 RESID 5 (S): HA 4.189 4.189 4.110 0.079 RESID 5 (S): H 8.229 8.229 8.111 0.118 RESID 9 (A): HA 4.474 4.474 4.234 0.240 RESID 9 (A): H 8.272 8.272 8.410 -0.138 RESID 10 (Y): HA 3.931 3.931 4.015 -0.084 RESID 10 (Y): H 8.545 8.545 8.100 0.445 RESID 11 (A): HA 4.125 4.125 4.141 -0.016 RESID 11 (A): H 8.417 8.417 7.635 0.782 RESID 12 (Q): HA 3.955 3.955 4.069 -0.114 RESID 12 (Q): H 8.164 8.164 7.610 0.554 RESID 13 (W): HA 4.120 4.120 4.234 -0.114 RESID 13 (W): H 7.964 7.964 8.481 -0.517 RESID 14 (L): HA 3.245 3.245 3.546 -0.301 RESID 14 (L): H 8.458 8.458 7.585 0.873 RESID 15 (A): HA 3.991 3.991 4.024 -0.033 RESID 15 (A): H 7.924 7.924 7.614 0.310 RESID 19 (W): HA 4.627 4.627 4.589 0.038 RESID 19 (W): H 8.767 8.767 7.822 0.945 RESID 20 (A): HA 4.498 4.498 4.571 -0.073 RESID 20 (A): H 7.851 7.851 7.766 0.085 N HA C CA CB H RESID 3 (P): ----- -0.342 ----- ----- ----- ----- RESID 4 (P): ----- -0.081 ----- ----- ----- ----- RESID 5 (S): ----- 0.079 ----- ----- ----- 0.118 RESID 9 (A): ----- 0.240 ----- ----- ----- -0.138 RESID 10 (Y): ----- -0.084 ----- ----- ----- 0.445 RESID 11 (A): ----- -0.016 ----- ----- ----- 0.782 RESID 12 (Q): ----- -0.114 ----- ----- ----- 0.554 RESID 13 (W): ----- -0.114 ----- ----- ----- -0.517 RESID 14 (L): ----- -0.301 ----- ----- ----- 0.873 RESID 15 (A): ----- -0.033 ----- ----- ----- 0.310 RESID 19 (W): ----- 0.038 ----- ----- ----- 0.945 RESID 20 (A): ----- -0.073 ----- ----- ----- 0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 13 Average Difference: 0.067 +/- 0.149 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: 0.563 ppm Count: 10 Average Difference: -0.346 +/- 0.469 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.209 -0.203 RESID 3 (P): HA 2.262 2.262 2.563 -0.301 RESID 4 (P): HA 4.336 4.336 4.413 -0.077 RESID 5 (S): HA 4.189 4.189 4.108 0.081 RESID 5 (S): H 8.229 8.229 8.269 -0.040 RESID 9 (A): HA 4.474 4.474 4.324 0.150 RESID 9 (A): H 8.272 8.272 8.415 -0.143 RESID 10 (Y): HA 3.931 3.931 4.009 -0.078 RESID 10 (Y): H 8.545 8.545 8.167 0.378 RESID 11 (A): HA 4.125 4.125 4.120 0.005 RESID 11 (A): H 8.417 8.417 7.630 0.787 RESID 12 (Q): HA 3.955 3.955 4.088 -0.133 RESID 12 (Q): H 8.164 8.164 7.688 0.476 RESID 13 (W): HA 4.120 4.120 4.192 -0.072 RESID 13 (W): H 7.964 7.964 8.456 -0.492 RESID 14 (L): HA 3.245 3.245 3.551 -0.306 RESID 14 (L): H 8.458 8.458 7.496 0.962 RESID 15 (A): HA 3.991 3.991 4.042 -0.051 RESID 15 (A): H 7.924 7.924 7.605 0.319 RESID 19 (W): HA 4.627 4.627 4.629 -0.002 RESID 19 (W): H 8.767 8.767 7.788 0.979 RESID 20 (A): HA 4.498 4.498 4.556 -0.058 RESID 20 (A): H 7.851 7.851 7.748 0.103 N HA C CA CB H RESID 3 (P): ----- -0.301 ----- ----- ----- ----- RESID 4 (P): ----- -0.077 ----- ----- ----- ----- RESID 5 (S): ----- 0.081 ----- ----- ----- -0.040 RESID 9 (A): ----- 0.150 ----- ----- ----- -0.143 RESID 10 (Y): ----- -0.078 ----- ----- ----- 0.378 RESID 11 (A): ----- 0.005 ----- ----- ----- 0.787 RESID 12 (Q): ----- -0.133 ----- ----- ----- 0.476 RESID 13 (W): ----- -0.072 ----- ----- ----- -0.492 RESID 14 (L): ----- -0.306 ----- ----- ----- 0.962 RESID 15 (A): ----- -0.051 ----- ----- ----- 0.319 RESID 19 (W): ----- -0.002 ----- ----- ----- 0.979 RESID 20 (A): ----- -0.058 ----- ----- ----- 0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 13 Average Difference: 0.080 +/- 0.133 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 10 Average Difference: -0.333 +/- 0.488 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.437 -0.431 RESID 3 (P): HA 2.262 2.262 2.705 -0.443 RESID 4 (P): HA 4.336 4.336 4.486 -0.150 RESID 5 (S): HA 4.189 4.189 4.043 0.146 RESID 5 (S): H 8.229 8.229 8.545 -0.316 RESID 9 (A): HA 4.474 4.474 4.322 0.152 RESID 9 (A): H 8.272 8.272 8.407 -0.135 RESID 10 (Y): HA 3.931 3.931 4.016 -0.085 RESID 10 (Y): H 8.545 8.545 8.222 0.323 RESID 11 (A): HA 4.125 4.125 4.067 0.058 RESID 11 (A): H 8.417 8.417 7.653 0.764 RESID 12 (Q): HA 3.955 3.955 4.075 -0.120 RESID 12 (Q): H 8.164 8.164 7.675 0.489 RESID 13 (W): HA 4.120 4.120 4.175 -0.055 RESID 13 (W): H 7.964 7.964 8.476 -0.512 RESID 14 (L): HA 3.245 3.245 3.478 -0.233 RESID 14 (L): H 8.458 8.458 7.578 0.880 RESID 15 (A): HA 3.991 3.991 4.026 -0.035 RESID 15 (A): H 7.924 7.924 7.569 0.355 RESID 19 (W): HA 4.627 4.627 4.614 0.013 RESID 19 (W): H 8.767 8.767 7.642 1.125 RESID 20 (A): HA 4.498 4.498 4.654 -0.156 RESID 20 (A): H 7.851 7.851 7.808 0.043 N HA C CA CB H RESID 3 (P): ----- -0.443 ----- ----- ----- ----- RESID 4 (P): ----- -0.150 ----- ----- ----- ----- RESID 5 (S): ----- 0.146 ----- ----- ----- -0.316 RESID 9 (A): ----- 0.152 ----- ----- ----- -0.135 RESID 10 (Y): ----- -0.085 ----- ----- ----- 0.323 RESID 11 (A): ----- 0.058 ----- ----- ----- 0.764 RESID 12 (Q): ----- -0.120 ----- ----- ----- 0.489 RESID 13 (W): ----- -0.055 ----- ----- ----- -0.512 RESID 14 (L): ----- -0.233 ----- ----- ----- 0.880 RESID 15 (A): ----- -0.035 ----- ----- ----- 0.355 RESID 19 (W): ----- 0.013 ----- ----- ----- 1.125 RESID 20 (A): ----- -0.156 ----- ----- ----- 0.043 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 13 Average Difference: 0.103 +/- 0.187 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: 10 Average Difference: -0.302 +/- 0.534 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.111 -0.105 RESID 3 (P): HA 2.262 2.262 2.576 -0.314 RESID 4 (P): HA 4.336 4.336 4.466 -0.130 RESID 5 (S): HA 4.189 4.189 3.986 0.203 RESID 5 (S): H 8.229 8.229 8.640 -0.411 RESID 9 (A): HA 4.474 4.474 4.284 0.190 RESID 9 (A): H 8.272 8.272 8.559 -0.287 RESID 10 (Y): HA 3.931 3.931 4.035 -0.104 RESID 10 (Y): H 8.545 8.545 7.965 0.580 RESID 11 (A): HA 4.125 4.125 4.019 0.106 RESID 11 (A): H 8.417 8.417 7.634 0.783 RESID 12 (Q): HA 3.955 3.955 4.063 -0.108 RESID 12 (Q): H 8.164 8.164 7.665 0.499 RESID 13 (W): HA 4.120 4.120 4.192 -0.072 RESID 13 (W): H 7.964 7.964 8.332 -0.368 RESID 14 (L): HA 3.245 3.245 3.431 -0.186 RESID 14 (L): H 8.458 8.458 7.593 0.865 RESID 15 (A): HA 3.991 3.991 4.015 -0.024 RESID 15 (A): H 7.924 7.924 7.568 0.356 RESID 19 (W): HA 4.627 4.627 4.546 0.081 RESID 19 (W): H 8.767 8.767 7.700 1.067 RESID 20 (A): HA 4.498 4.498 4.595 -0.097 RESID 20 (A): H 7.851 7.851 7.792 0.059 N HA C CA CB H RESID 3 (P): ----- -0.314 ----- ----- ----- ----- RESID 4 (P): ----- -0.130 ----- ----- ----- ----- RESID 5 (S): ----- 0.203 ----- ----- ----- -0.411 RESID 9 (A): ----- 0.190 ----- ----- ----- -0.287 RESID 10 (Y): ----- -0.104 ----- ----- ----- 0.580 RESID 11 (A): ----- 0.106 ----- ----- ----- 0.783 RESID 12 (Q): ----- -0.108 ----- ----- ----- 0.499 RESID 13 (W): ----- -0.072 ----- ----- ----- -0.368 RESID 14 (L): ----- -0.186 ----- ----- ----- 0.865 RESID 15 (A): ----- -0.024 ----- ----- ----- 0.356 RESID 19 (W): ----- 0.081 ----- ----- ----- 1.067 RESID 20 (A): ----- -0.097 ----- ----- ----- 0.059 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 13 Average Difference: 0.043 +/- 0.150 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: 0.600 ppm Count: 10 Average Difference: -0.314 +/- 0.539 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.502 -0.496 RESID 3 (P): HA 2.262 2.262 2.779 -0.517 RESID 4 (P): HA 4.336 4.336 4.498 -0.162 RESID 5 (S): HA 4.189 4.189 4.059 0.130 RESID 5 (S): H 8.229 8.229 8.601 -0.372 RESID 9 (A): HA 4.474 4.474 4.133 0.341 RESID 9 (A): H 8.272 8.272 8.450 -0.178 RESID 10 (Y): HA 3.931 3.931 4.024 -0.093 RESID 10 (Y): H 8.545 8.545 8.259 0.286 RESID 11 (A): HA 4.125 4.125 4.090 0.035 RESID 11 (A): H 8.417 8.417 7.677 0.740 RESID 12 (Q): HA 3.955 3.955 4.082 -0.127 RESID 12 (Q): H 8.164 8.164 7.686 0.478 RESID 13 (W): HA 4.120 4.120 4.182 -0.062 RESID 13 (W): H 7.964 7.964 8.445 -0.481 RESID 14 (L): HA 3.245 3.245 3.445 -0.200 RESID 14 (L): H 8.458 8.458 7.554 0.904 RESID 15 (A): HA 3.991 3.991 4.034 -0.043 RESID 15 (A): H 7.924 7.924 7.711 0.213 RESID 19 (W): HA 4.627 4.627 4.618 0.009 RESID 19 (W): H 8.767 8.767 7.683 1.085 RESID 20 (A): HA 4.498 4.498 4.691 -0.193 RESID 20 (A): H 7.851 7.851 7.728 0.123 N HA C CA CB H RESID 3 (P): ----- -0.517 ----- ----- ----- ----- RESID 4 (P): ----- -0.162 ----- ----- ----- ----- RESID 5 (S): ----- 0.130 ----- ----- ----- -0.372 RESID 9 (A): ----- 0.341 ----- ----- ----- -0.178 RESID 10 (Y): ----- -0.093 ----- ----- ----- 0.286 RESID 11 (A): ----- 0.035 ----- ----- ----- 0.740 RESID 12 (Q): ----- -0.127 ----- ----- ----- 0.478 RESID 13 (W): ----- -0.062 ----- ----- ----- -0.481 RESID 14 (L): ----- -0.200 ----- ----- ----- 0.904 RESID 15 (A): ----- -0.043 ----- ----- ----- 0.213 RESID 19 (W): ----- 0.009 ----- ----- ----- 1.085 RESID 20 (A): ----- -0.193 ----- ----- ----- 0.123 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 13 Average Difference: 0.106 +/- 0.230 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: 0.576 ppm Count: 10 Average Difference: -0.280 +/- 0.530 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.420 -0.414 RESID 3 (P): HA 2.262 2.262 2.650 -0.388 RESID 4 (P): HA 4.336 4.336 4.492 -0.156 RESID 5 (S): HA 4.189 4.189 4.017 0.172 RESID 5 (S): H 8.229 8.229 8.574 -0.345 RESID 9 (A): HA 4.474 4.474 4.317 0.157 RESID 9 (A): H 8.272 8.272 8.391 -0.119 RESID 10 (Y): HA 3.931 3.931 4.018 -0.087 RESID 10 (Y): H 8.545 8.545 8.341 0.204 RESID 11 (A): HA 4.125 4.125 4.073 0.052 RESID 11 (A): H 8.417 8.417 7.623 0.794 RESID 12 (Q): HA 3.955 3.955 4.042 -0.087 RESID 12 (Q): H 8.164 8.164 7.585 0.579 RESID 13 (W): HA 4.120 4.120 4.228 -0.108 RESID 13 (W): H 7.964 7.964 8.489 -0.525 RESID 14 (L): HA 3.245 3.245 3.449 -0.204 RESID 14 (L): H 8.458 8.458 7.574 0.884 RESID 15 (A): HA 3.991 3.991 4.019 -0.028 RESID 15 (A): H 7.924 7.924 7.590 0.334 RESID 19 (W): HA 4.627 4.627 4.536 0.091 RESID 19 (W): H 8.767 8.767 7.657 1.110 RESID 20 (A): HA 4.498 4.498 4.598 -0.100 RESID 20 (A): H 7.851 7.851 7.744 0.107 N HA C CA CB H RESID 3 (P): ----- -0.388 ----- ----- ----- ----- RESID 4 (P): ----- -0.156 ----- ----- ----- ----- RESID 5 (S): ----- 0.172 ----- ----- ----- -0.345 RESID 9 (A): ----- 0.157 ----- ----- ----- -0.119 RESID 10 (Y): ----- -0.087 ----- ----- ----- 0.204 RESID 11 (A): ----- 0.052 ----- ----- ----- 0.794 RESID 12 (Q): ----- -0.087 ----- ----- ----- 0.579 RESID 13 (W): ----- -0.108 ----- ----- ----- -0.525 RESID 14 (L): ----- -0.204 ----- ----- ----- 0.884 RESID 15 (A): ----- -0.028 ----- ----- ----- 0.334 RESID 19 (W): ----- 0.091 ----- ----- ----- 1.110 RESID 20 (A): ----- -0.100 ----- ----- ----- 0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 13 Average Difference: 0.085 +/- 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: 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: 10 Average Difference: -0.302 +/- 0.541 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.035 -0.029 RESID 3 (P): HA 2.262 2.262 2.557 -0.295 RESID 4 (P): HA 4.336 4.336 4.476 -0.140 RESID 5 (S): HA 4.189 4.189 3.990 0.199 RESID 5 (S): H 8.229 8.229 8.659 -0.430 RESID 9 (A): HA 4.474 4.474 4.277 0.197 RESID 9 (A): H 8.272 8.272 8.557 -0.285 RESID 10 (Y): HA 3.931 3.931 4.046 -0.116 RESID 10 (Y): H 8.545 8.545 7.902 0.643 RESID 11 (A): HA 4.125 4.125 4.065 0.060 RESID 11 (A): H 8.417 8.417 7.572 0.845 RESID 12 (Q): HA 3.955 3.955 4.073 -0.118 RESID 12 (Q): H 8.164 8.164 7.597 0.567 RESID 13 (W): HA 4.120 4.120 4.203 -0.083 RESID 13 (W): H 7.964 7.964 8.464 -0.500 RESID 14 (L): HA 3.245 3.245 3.431 -0.186 RESID 14 (L): H 8.458 8.458 7.576 0.882 RESID 15 (A): HA 3.991 3.991 4.054 -0.063 RESID 15 (A): H 7.924 7.924 7.557 0.367 RESID 19 (W): HA 4.627 4.627 4.567 0.060 RESID 19 (W): H 8.767 8.767 7.704 1.063 RESID 20 (A): HA 4.498 4.498 4.613 -0.115 RESID 20 (A): H 7.851 7.851 7.771 0.080 N HA C CA CB H RESID 3 (P): ----- -0.295 ----- ----- ----- ----- RESID 4 (P): ----- -0.140 ----- ----- ----- ----- RESID 5 (S): ----- 0.199 ----- ----- ----- -0.430 RESID 9 (A): ----- 0.197 ----- ----- ----- -0.285 RESID 10 (Y): ----- -0.116 ----- ----- ----- 0.643 RESID 11 (A): ----- 0.060 ----- ----- ----- 0.845 RESID 12 (Q): ----- -0.118 ----- ----- ----- 0.567 RESID 13 (W): ----- -0.083 ----- ----- ----- -0.500 RESID 14 (L): ----- -0.186 ----- ----- ----- 0.882 RESID 15 (A): ----- -0.063 ----- ----- ----- 0.367 RESID 19 (W): ----- 0.060 ----- ----- ----- 1.063 RESID 20 (A): ----- -0.115 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 13 Average Difference: 0.048 +/- 0.144 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: 0.634 ppm Count: 10 Average Difference: -0.323 +/- 0.574 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.092 -0.086 RESID 3 (P): HA 2.262 2.262 2.507 -0.245 RESID 4 (P): HA 4.336 4.336 4.486 -0.150 RESID 5 (S): HA 4.189 4.189 4.112 0.077 RESID 5 (S): H 8.229 8.229 8.249 -0.020 RESID 9 (A): HA 4.474 4.474 4.303 0.171 RESID 9 (A): H 8.272 8.272 8.483 -0.211 RESID 10 (Y): HA 3.931 3.931 4.030 -0.099 RESID 10 (Y): H 8.545 8.545 7.836 0.709 RESID 11 (A): HA 4.125 4.125 4.095 0.030 RESID 11 (A): H 8.417 8.417 7.633 0.784 RESID 12 (Q): HA 3.955 3.955 4.080 -0.125 RESID 12 (Q): H 8.164 8.164 7.689 0.475 RESID 13 (W): HA 4.120 4.120 4.225 -0.105 RESID 13 (W): H 7.964 7.964 8.488 -0.524 RESID 14 (L): HA 3.245 3.245 3.534 -0.289 RESID 14 (L): H 8.458 8.458 7.514 0.944 RESID 15 (A): HA 3.991 3.991 4.041 -0.050 RESID 15 (A): H 7.924 7.924 7.597 0.327 RESID 19 (W): HA 4.627 4.627 4.622 0.005 RESID 19 (W): H 8.767 8.767 7.868 0.899 RESID 20 (A): HA 4.498 4.498 4.569 -0.071 RESID 20 (A): H 7.851 7.851 7.750 0.101 N HA C CA CB H RESID 3 (P): ----- -0.245 ----- ----- ----- ----- RESID 4 (P): ----- -0.150 ----- ----- ----- ----- RESID 5 (S): ----- 0.077 ----- ----- ----- -0.020 RESID 9 (A): ----- 0.171 ----- ----- ----- -0.211 RESID 10 (Y): ----- -0.099 ----- ----- ----- 0.709 RESID 11 (A): ----- 0.030 ----- ----- ----- 0.784 RESID 12 (Q): ----- -0.125 ----- ----- ----- 0.475 RESID 13 (W): ----- -0.105 ----- ----- ----- -0.524 RESID 14 (L): ----- -0.289 ----- ----- ----- 0.944 RESID 15 (A): ----- -0.050 ----- ----- ----- 0.327 RESID 19 (W): ----- 0.005 ----- ----- ----- 0.899 RESID 20 (A): ----- -0.071 ----- ----- ----- 0.101 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: 13 Average Difference: 0.072 +/- 0.124 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: 10 Average Difference: -0.348 +/- 0.502 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.359 -0.353 RESID 3 (P): HA 2.262 2.262 2.599 -0.337 RESID 4 (P): HA 4.336 4.336 4.434 -0.098 RESID 5 (S): HA 4.189 4.189 3.997 0.192 RESID 5 (S): H 8.229 8.229 8.751 -0.522 RESID 9 (A): HA 4.474 4.474 4.281 0.193 RESID 9 (A): H 8.272 8.272 8.558 -0.286 RESID 10 (Y): HA 3.931 3.931 4.031 -0.100 RESID 10 (Y): H 8.545 8.545 7.965 0.580 RESID 11 (A): HA 4.125 4.125 4.005 0.120 RESID 11 (A): H 8.417 8.417 7.539 0.878 RESID 12 (Q): HA 3.955 3.955 4.066 -0.111 RESID 12 (Q): H 8.164 8.164 7.661 0.503 RESID 13 (W): HA 4.120 4.120 4.158 -0.038 RESID 13 (W): H 7.964 7.964 8.282 -0.318 RESID 14 (L): HA 3.245 3.245 3.461 -0.216 RESID 14 (L): H 8.458 8.458 7.600 0.858 RESID 15 (A): HA 3.991 3.991 4.024 -0.033 RESID 15 (A): H 7.924 7.924 7.567 0.357 RESID 19 (W): HA 4.627 4.627 4.581 0.046 RESID 19 (W): H 8.767 8.767 7.624 1.143 RESID 20 (A): HA 4.498 4.498 4.568 -0.070 RESID 20 (A): H 7.851 7.851 7.742 0.109 N HA C CA CB H RESID 3 (P): ----- -0.337 ----- ----- ----- ----- RESID 4 (P): ----- -0.098 ----- ----- ----- ----- RESID 5 (S): ----- 0.192 ----- ----- ----- -0.522 RESID 9 (A): ----- 0.193 ----- ----- ----- -0.286 RESID 10 (Y): ----- -0.100 ----- ----- ----- 0.580 RESID 11 (A): ----- 0.120 ----- ----- ----- 0.878 RESID 12 (Q): ----- -0.111 ----- ----- ----- 0.503 RESID 13 (W): ----- -0.038 ----- ----- ----- -0.318 RESID 14 (L): ----- -0.216 ----- ----- ----- 0.858 RESID 15 (A): ----- -0.033 ----- ----- ----- 0.357 RESID 19 (W): ----- 0.046 ----- ----- ----- 1.143 RESID 20 (A): ----- -0.070 ----- ----- ----- 0.109 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: 13 Average Difference: 0.062 +/- 0.175 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: 0.632 ppm Count: 10 Average Difference: -0.330 +/- 0.568 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.271 -0.265 RESID 3 (P): HA 2.262 2.262 2.631 -0.369 RESID 4 (P): HA 4.336 4.336 4.433 -0.097 RESID 5 (S): HA 4.189 4.189 4.009 0.180 RESID 5 (S): H 8.229 8.229 8.740 -0.511 RESID 9 (A): HA 4.474 4.474 4.295 0.179 RESID 9 (A): H 8.272 8.272 8.560 -0.288 RESID 10 (Y): HA 3.931 3.931 4.029 -0.098 RESID 10 (Y): H 8.545 8.545 7.971 0.574 RESID 11 (A): HA 4.125 4.125 4.038 0.087 RESID 11 (A): H 8.417 8.417 7.623 0.794 RESID 12 (Q): HA 3.955 3.955 4.088 -0.133 RESID 12 (Q): H 8.164 8.164 7.660 0.503 RESID 13 (W): HA 4.120 4.120 4.188 -0.068 RESID 13 (W): H 7.964 7.964 8.424 -0.460 RESID 14 (L): HA 3.245 3.245 3.435 -0.190 RESID 14 (L): H 8.458 8.458 7.578 0.880 RESID 15 (A): HA 3.991 3.991 4.020 -0.029 RESID 15 (A): H 7.924 7.924 7.580 0.344 RESID 19 (W): HA 4.627 4.627 4.561 0.066 RESID 19 (W): H 8.767 8.767 7.691 1.076 RESID 20 (A): HA 4.498 4.498 4.546 -0.048 RESID 20 (A): H 7.851 7.851 7.827 0.024 N HA C CA CB H RESID 3 (P): ----- -0.369 ----- ----- ----- ----- RESID 4 (P): ----- -0.097 ----- ----- ----- ----- RESID 5 (S): ----- 0.180 ----- ----- ----- -0.511 RESID 9 (A): ----- 0.179 ----- ----- ----- -0.288 RESID 10 (Y): ----- -0.098 ----- ----- ----- 0.574 RESID 11 (A): ----- 0.087 ----- ----- ----- 0.794 RESID 12 (Q): ----- -0.133 ----- ----- ----- 0.503 RESID 13 (W): ----- -0.068 ----- ----- ----- -0.460 RESID 14 (L): ----- -0.190 ----- ----- ----- 0.880 RESID 15 (A): ----- -0.029 ----- ----- ----- 0.344 RESID 19 (W): ----- 0.066 ----- ----- ----- 1.076 RESID 20 (A): ----- -0.048 ----- ----- ----- 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: 0.167 ppm Count: 13 Average Difference: 0.060 +/- 0.162 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: 0.618 ppm Count: 10 Average Difference: -0.294 +/- 0.573 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.094 -0.088 RESID 3 (P): HA 2.262 2.262 2.539 -0.277 RESID 4 (P): HA 4.336 4.336 4.421 -0.085 RESID 5 (S): HA 4.189 4.189 4.012 0.177 RESID 5 (S): H 8.229 8.229 8.737 -0.508 RESID 9 (A): HA 4.474 4.474 4.297 0.177 RESID 9 (A): H 8.272 8.272 8.560 -0.288 RESID 10 (Y): HA 3.931 3.931 4.036 -0.105 RESID 10 (Y): H 8.545 8.545 7.971 0.574 RESID 11 (A): HA 4.125 4.125 4.053 0.072 RESID 11 (A): H 8.417 8.417 7.611 0.806 RESID 12 (Q): HA 3.955 3.955 4.045 -0.090 RESID 12 (Q): H 8.164 8.164 7.578 0.586 RESID 13 (W): HA 4.120 4.120 4.215 -0.095 RESID 13 (W): H 7.964 7.964 8.481 -0.517 RESID 14 (L): HA 3.245 3.245 3.432 -0.187 RESID 14 (L): H 8.458 8.458 7.592 0.866 RESID 15 (A): HA 3.991 3.991 4.021 -0.030 RESID 15 (A): H 7.924 7.924 7.548 0.376 RESID 19 (W): HA 4.627 4.627 4.599 0.028 RESID 19 (W): H 8.767 8.767 7.742 1.025 RESID 20 (A): HA 4.498 4.498 4.609 -0.111 RESID 20 (A): H 7.851 7.851 7.701 0.150 N HA C CA CB H RESID 3 (P): ----- -0.277 ----- ----- ----- ----- RESID 4 (P): ----- -0.085 ----- ----- ----- ----- RESID 5 (S): ----- 0.177 ----- ----- ----- -0.508 RESID 9 (A): ----- 0.177 ----- ----- ----- -0.288 RESID 10 (Y): ----- -0.105 ----- ----- ----- 0.574 RESID 11 (A): ----- 0.072 ----- ----- ----- 0.806 RESID 12 (Q): ----- -0.090 ----- ----- ----- 0.586 RESID 13 (W): ----- -0.095 ----- ----- ----- -0.517 RESID 14 (L): ----- -0.187 ----- ----- ----- 0.866 RESID 15 (A): ----- -0.030 ----- ----- ----- 0.376 RESID 19 (W): ----- 0.028 ----- ----- ----- 1.025 RESID 20 (A): ----- -0.111 ----- ----- ----- 0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 13 Average Difference: 0.047 +/- 0.132 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: 0.624 ppm Count: 10 Average Difference: -0.307 +/- 0.573 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.225 -0.219 RESID 3 (P): HA 2.262 2.262 2.683 -0.421 RESID 4 (P): HA 4.336 4.336 4.436 -0.100 RESID 5 (S): HA 4.189 4.189 4.053 0.136 RESID 5 (S): H 8.229 8.229 8.528 -0.299 RESID 9 (A): HA 4.474 4.474 4.237 0.237 RESID 9 (A): H 8.272 8.272 8.398 -0.126 RESID 10 (Y): HA 3.931 3.931 4.022 -0.091 RESID 10 (Y): H 8.545 8.545 8.204 0.341 RESID 11 (A): HA 4.125 4.125 4.062 0.063 RESID 11 (A): H 8.417 8.417 7.714 0.703 RESID 12 (Q): HA 3.955 3.955 4.073 -0.118 RESID 12 (Q): H 8.164 8.164 7.679 0.485 RESID 13 (W): HA 4.120 4.120 4.197 -0.077 RESID 13 (W): H 7.964 7.964 8.402 -0.438 RESID 14 (L): HA 3.245 3.245 3.429 -0.184 RESID 14 (L): H 8.458 8.458 7.586 0.872 RESID 15 (A): HA 3.991 3.991 4.023 -0.032 RESID 15 (A): H 7.924 7.924 7.593 0.331 RESID 19 (W): HA 4.627 4.627 4.549 0.078 RESID 19 (W): H 8.767 8.767 7.617 1.150 RESID 20 (A): HA 4.498 4.498 4.598 -0.100 RESID 20 (A): H 7.851 7.851 7.768 0.083 N HA C CA CB H RESID 3 (P): ----- -0.421 ----- ----- ----- ----- RESID 4 (P): ----- -0.100 ----- ----- ----- ----- RESID 5 (S): ----- 0.136 ----- ----- ----- -0.299 RESID 9 (A): ----- 0.237 ----- ----- ----- -0.126 RESID 10 (Y): ----- -0.091 ----- ----- ----- 0.341 RESID 11 (A): ----- 0.063 ----- ----- ----- 0.703 RESID 12 (Q): ----- -0.118 ----- ----- ----- 0.485 RESID 13 (W): ----- -0.077 ----- ----- ----- -0.438 RESID 14 (L): ----- -0.184 ----- ----- ----- 0.872 RESID 15 (A): ----- -0.032 ----- ----- ----- 0.331 RESID 19 (W): ----- 0.078 ----- ----- ----- 1.150 RESID 20 (A): ----- -0.100 ----- ----- ----- 0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 13 Average Difference: 0.064 +/- 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: 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: 0.578 ppm Count: 10 Average Difference: -0.310 +/- 0.514 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.027 -0.021 RESID 3 (P): HA 2.262 2.262 2.522 -0.260 RESID 4 (P): HA 4.336 4.336 4.433 -0.097 RESID 5 (S): HA 4.189 4.189 4.121 0.068 RESID 5 (S): H 8.229 8.229 8.274 -0.045 RESID 9 (A): HA 4.474 4.474 4.324 0.150 RESID 9 (A): H 8.272 8.272 8.412 -0.140 RESID 10 (Y): HA 3.931 3.931 4.026 -0.095 RESID 10 (Y): H 8.545 8.545 8.149 0.396 RESID 11 (A): HA 4.125 4.125 4.111 0.014 RESID 11 (A): H 8.417 8.417 7.671 0.746 RESID 12 (Q): HA 3.955 3.955 4.081 -0.126 RESID 12 (Q): H 8.164 8.164 7.685 0.479 RESID 13 (W): HA 4.120 4.120 4.195 -0.075 RESID 13 (W): H 7.964 7.964 8.463 -0.499 RESID 14 (L): HA 3.245 3.245 3.491 -0.246 RESID 14 (L): H 8.458 8.458 7.474 0.984 RESID 15 (A): HA 3.991 3.991 4.077 -0.086 RESID 15 (A): H 7.924 7.924 7.495 0.429 RESID 19 (W): HA 4.627 4.627 4.593 0.034 RESID 19 (W): H 8.767 8.767 7.857 0.910 RESID 20 (A): HA 4.498 4.498 4.511 -0.013 RESID 20 (A): H 7.851 7.851 7.958 -0.107 N HA C CA CB H RESID 3 (P): ----- -0.260 ----- ----- ----- ----- RESID 4 (P): ----- -0.097 ----- ----- ----- ----- RESID 5 (S): ----- 0.068 ----- ----- ----- -0.045 RESID 9 (A): ----- 0.150 ----- ----- ----- -0.140 RESID 10 (Y): ----- -0.095 ----- ----- ----- 0.396 RESID 11 (A): ----- 0.014 ----- ----- ----- 0.746 RESID 12 (Q): ----- -0.126 ----- ----- ----- 0.479 RESID 13 (W): ----- -0.075 ----- ----- ----- -0.499 RESID 14 (L): ----- -0.246 ----- ----- ----- 0.984 RESID 15 (A): ----- -0.086 ----- ----- ----- 0.429 RESID 19 (W): ----- 0.034 ----- ----- ----- 0.910 RESID 20 (A): ----- -0.013 ----- ----- ----- -0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 13 Average Difference: 0.058 +/- 0.116 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: 0.566 ppm Count: 10 Average Difference: -0.315 +/- 0.496 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 3.927 0.079 RESID 3 (P): HA 2.262 2.262 2.572 -0.310 RESID 4 (P): HA 4.336 4.336 4.432 -0.096 RESID 5 (S): HA 4.189 4.189 4.117 0.072 RESID 5 (S): H 8.229 8.229 8.187 0.042 RESID 9 (A): HA 4.474 4.474 4.318 0.156 RESID 9 (A): H 8.272 8.272 8.411 -0.139 RESID 10 (Y): HA 3.931 3.931 4.006 -0.075 RESID 10 (Y): H 8.545 8.545 8.160 0.385 RESID 11 (A): HA 4.125 4.125 4.111 0.014 RESID 11 (A): H 8.417 8.417 7.627 0.790 RESID 12 (Q): HA 3.955 3.955 4.097 -0.142 RESID 12 (Q): H 8.164 8.164 7.735 0.429 RESID 13 (W): HA 4.120 4.120 4.216 -0.096 RESID 13 (W): H 7.964 7.964 8.451 -0.487 RESID 14 (L): HA 3.245 3.245 3.546 -0.301 RESID 14 (L): H 8.458 8.458 7.593 0.865 RESID 15 (A): HA 3.991 3.991 4.068 -0.077 RESID 15 (A): H 7.924 7.924 7.634 0.290 RESID 19 (W): HA 4.627 4.627 4.666 -0.039 RESID 19 (W): H 8.767 8.767 7.866 0.901 RESID 20 (A): HA 4.498 4.498 4.339 0.159 RESID 20 (A): H 7.851 7.851 7.687 0.164 N HA C CA CB H RESID 3 (P): ----- -0.310 ----- ----- ----- ----- RESID 4 (P): ----- -0.096 ----- ----- ----- ----- RESID 5 (S): ----- 0.072 ----- ----- ----- 0.042 RESID 9 (A): ----- 0.156 ----- ----- ----- -0.139 RESID 10 (Y): ----- -0.075 ----- ----- ----- 0.385 RESID 11 (A): ----- 0.014 ----- ----- ----- 0.790 RESID 12 (Q): ----- -0.142 ----- ----- ----- 0.429 RESID 13 (W): ----- -0.096 ----- ----- ----- -0.487 RESID 14 (L): ----- -0.301 ----- ----- ----- 0.865 RESID 15 (A): ----- -0.077 ----- ----- ----- 0.290 RESID 19 (W): ----- -0.039 ----- ----- ----- 0.901 RESID 20 (A): ----- 0.159 ----- ----- ----- 0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 13 Average Difference: 0.050 +/- 0.149 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: 0.537 ppm Count: 10 Average Difference: -0.324 +/- 0.452 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.006 4.006 4.141 -0.135 RESID 3 (P): HA 2.262 2.262 2.529 -0.267 RESID 4 (P): HA 4.336 4.336 4.455 -0.119 RESID 5 (S): HA 4.189 4.189 4.035 0.154 RESID 5 (S): H 8.229 8.229 8.371 -0.142 RESID 9 (A): HA 4.474 4.474 4.304 0.170 RESID 9 (A): H 8.272 8.272 8.558 -0.286 RESID 10 (Y): HA 3.931 3.931 4.023 -0.092 RESID 10 (Y): H 8.545 8.545 7.902 0.643 RESID 11 (A): HA 4.125 4.125 4.105 0.020 RESID 11 (A): H 8.417 8.417 7.622 0.795 RESID 12 (Q): HA 3.955 3.955 4.081 -0.126 RESID 12 (Q): H 8.164 8.164 7.677 0.487 RESID 13 (W): HA 4.120 4.120 4.203 -0.083 RESID 13 (W): H 7.964 7.964 8.478 -0.514 RESID 14 (L): HA 3.245 3.245 3.503 -0.258 RESID 14 (L): H 8.458 8.458 7.507 0.951 RESID 15 (A): HA 3.991 3.991 4.022 -0.031 RESID 15 (A): H 7.924 7.924 7.566 0.358 RESID 19 (W): HA 4.627 4.627 4.557 0.070 RESID 19 (W): H 8.767 8.767 7.687 1.080 RESID 20 (A): HA 4.498 4.498 4.587 -0.089 RESID 20 (A): H 7.851 7.851 7.739 0.112 N HA C CA CB H RESID 3 (P): ----- -0.267 ----- ----- ----- ----- RESID 4 (P): ----- -0.119 ----- ----- ----- ----- RESID 5 (S): ----- 0.154 ----- ----- ----- -0.142 RESID 9 (A): ----- 0.170 ----- ----- ----- -0.286 RESID 10 (Y): ----- -0.092 ----- ----- ----- 0.643 RESID 11 (A): ----- 0.020 ----- ----- ----- 0.795 RESID 12 (Q): ----- -0.126 ----- ----- ----- 0.487 RESID 13 (W): ----- -0.083 ----- ----- ----- -0.514 RESID 14 (L): ----- -0.258 ----- ----- ----- 0.951 RESID 15 (A): ----- -0.031 ----- ----- ----- 0.358 RESID 19 (W): ----- 0.070 ----- ----- ----- 1.080 RESID 20 (A): ----- -0.089 ----- ----- ----- 0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 13 Average Difference: 0.061 +/- 0.136 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: 0.621 ppm Count: 10 Average Difference: -0.348 +/- 0.542 ppm