For BMRB entry 18940:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.338 0.204
RESID 3 (P): HA 4.351 4.351 4.441 -0.090
RESID 4 (Y): HA 4.554 4.554 5.083 -0.529
RESID 4 (Y): H 8.151 8.151 7.703 0.448
RESID 5 (S): HA 4.363 4.363 3.987 0.376
RESID 5 (S): H 7.952 7.952 7.458 0.494
RESID 6 (F): HA 4.567 4.567 4.606 -0.039
RESID 6 (F): H 8.100 8.100 8.275 -0.175
RESID 7 (N): HA 4.661 4.661 4.579 0.082
RESID 7 (N): H 8.266 8.266 6.833 1.433
RESID 8 (S): HA 4.332 4.332 3.888 0.444
RESID 8 (S): H 8.190 8.190 7.981 0.209
RESID 9 (G): H 8.330 8.330 7.950 0.380
RESID 10 (L): HA 4.350 4.350 3.861 0.489
RESID 10 (L): H 7.921 7.921 7.420 0.501
RESID 11 (T): HA 4.254 4.254 3.477 0.777
RESID 11 (T): H 7.963 7.963 7.412 0.551
N HA C CA CB H
RESID 3 (P): ----- -0.090 ----- ----- ----- -----
RESID 4 (Y): ----- -0.529 ----- ----- ----- 0.448
RESID 5 (S): ----- 0.376 ----- ----- ----- 0.494
RESID 6 (F): ----- -0.039 ----- ----- ----- -0.175
RESID 7 (N): ----- 0.082 ----- ----- ----- 1.433
RESID 8 (S): ----- 0.444 ----- ----- ----- 0.209
RESID 9 (G): ----- ----- ----- ----- ----- 0.380
RESID 10 (L): ----- 0.489 ----- ----- ----- 0.501
RESID 11 (T): ----- 0.777 ----- ----- ----- 0.551
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 12 Average Difference: -0.251 +/- 0.344 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: 0.607 ppm Count: 9 Average Difference: -0.449 +/- 0.432 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.667 -0.125
RESID 3 (P): HA 4.351 4.351 4.464 -0.113
RESID 4 (Y): HA 4.554 4.554 5.072 -0.518
RESID 4 (Y): H 8.151 8.151 7.706 0.445
RESID 5 (S): HA 4.363 4.363 3.990 0.373
RESID 5 (S): H 7.952 7.952 7.484 0.468
RESID 6 (F): HA 4.567 4.567 4.608 -0.041
RESID 6 (F): H 8.100 8.100 8.268 -0.168
RESID 7 (N): HA 4.661 4.661 4.583 0.078
RESID 7 (N): H 8.266 8.266 6.828 1.438
RESID 8 (S): HA 4.332 4.332 3.977 0.355
RESID 8 (S): H 8.190 8.190 7.975 0.215
RESID 9 (G): H 8.330 8.330 7.907 0.423
RESID 10 (L): HA 4.350 4.350 3.863 0.487
RESID 10 (L): H 7.921 7.921 7.494 0.427
RESID 11 (T): HA 4.254 4.254 3.477 0.777
RESID 11 (T): H 7.963 7.963 7.416 0.547
N HA C CA CB H
RESID 3 (P): ----- -0.113 ----- ----- ----- -----
RESID 4 (Y): ----- -0.518 ----- ----- ----- 0.445
RESID 5 (S): ----- 0.373 ----- ----- ----- 0.468
RESID 6 (F): ----- -0.041 ----- ----- ----- -0.168
RESID 7 (N): ----- 0.078 ----- ----- ----- 1.438
RESID 8 (S): ----- 0.355 ----- ----- ----- 0.215
RESID 9 (G): ----- ----- ----- ----- ----- 0.423
RESID 10 (L): ----- 0.487 ----- ----- ----- 0.427
RESID 11 (T): ----- 0.777 ----- ----- ----- 0.547
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 12 Average Difference: -0.214 +/- 0.331 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: 9 Average Difference: -0.408 +/- 0.466 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.679 -0.137
RESID 3 (P): HA 4.351 4.351 4.464 -0.113
RESID 4 (Y): HA 4.554 4.554 5.102 -0.548
RESID 4 (Y): H 8.151 8.151 7.669 0.482
RESID 5 (S): HA 4.363 4.363 4.039 0.324
RESID 5 (S): H 7.952 7.952 7.526 0.426
RESID 6 (F): HA 4.567 4.567 4.603 -0.036
RESID 6 (F): H 8.100 8.100 8.333 -0.233
RESID 7 (N): HA 4.661 4.661 4.596 0.065
RESID 7 (N): H 8.266 8.266 6.794 1.472
RESID 8 (S): HA 4.332 4.332 3.915 0.417
RESID 8 (S): H 8.190 8.190 7.922 0.268
RESID 9 (G): H 8.330 8.330 7.761 0.569
RESID 10 (L): HA 4.350 4.350 3.904 0.446
RESID 10 (L): H 7.921 7.921 7.495 0.426
RESID 11 (T): HA 4.254 4.254 3.527 0.727
RESID 11 (T): H 7.963 7.963 7.414 0.549
N HA C CA CB H
RESID 3 (P): ----- -0.113 ----- ----- ----- -----
RESID 4 (Y): ----- -0.548 ----- ----- ----- 0.482
RESID 5 (S): ----- 0.324 ----- ----- ----- 0.426
RESID 6 (F): ----- -0.036 ----- ----- ----- -0.233
RESID 7 (N): ----- 0.065 ----- ----- ----- 1.472
RESID 8 (S): ----- 0.417 ----- ----- ----- 0.268
RESID 9 (G): ----- ----- ----- ----- ----- 0.569
RESID 10 (L): ----- 0.446 ----- ----- ----- 0.426
RESID 11 (T): ----- 0.727 ----- ----- ----- 0.549
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 12 Average Difference: -0.213 +/- 0.333 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 9 Average Difference: -0.425 +/- 0.489 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.379 0.163
RESID 3 (P): HA 4.351 4.351 4.432 -0.081
RESID 4 (Y): HA 4.554 4.554 5.107 -0.553
RESID 4 (Y): H 8.151 8.151 7.683 0.469
RESID 5 (S): HA 4.363 4.363 4.024 0.339
RESID 5 (S): H 7.952 7.952 7.491 0.461
RESID 6 (F): HA 4.567 4.567 4.603 -0.036
RESID 6 (F): H 8.100 8.100 8.320 -0.220
RESID 7 (N): HA 4.661 4.661 4.595 0.066
RESID 7 (N): H 8.266 8.266 6.794 1.472
RESID 8 (S): HA 4.332 4.332 3.928 0.404
RESID 8 (S): H 8.190 8.190 7.931 0.259
RESID 9 (G): H 8.330 8.330 7.778 0.552
RESID 10 (L): HA 4.350 4.350 3.904 0.446
RESID 10 (L): H 7.921 7.921 7.494 0.427
RESID 11 (T): HA 4.254 4.254 3.527 0.727
RESID 11 (T): H 7.963 7.963 7.413 0.550
N HA C CA CB H
RESID 3 (P): ----- -0.081 ----- ----- ----- -----
RESID 4 (Y): ----- -0.553 ----- ----- ----- 0.469
RESID 5 (S): ----- 0.339 ----- ----- ----- 0.461
RESID 6 (F): ----- -0.036 ----- ----- ----- -0.220
RESID 7 (N): ----- 0.066 ----- ----- ----- 1.472
RESID 8 (S): ----- 0.404 ----- ----- ----- 0.259
RESID 9 (G): ----- ----- ----- ----- ----- 0.552
RESID 10 (L): ----- 0.446 ----- ----- ----- 0.427
RESID 11 (T): ----- 0.727 ----- ----- ----- 0.550
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 12 Average Difference: -0.233 +/- 0.334 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 9 Average Difference: -0.459 +/- 0.452 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.677 -0.135
RESID 3 (P): HA 4.351 4.351 4.464 -0.113
RESID 4 (Y): HA 4.554 4.554 5.056 -0.502
RESID 4 (Y): H 8.151 8.151 7.658 0.493
RESID 5 (S): HA 4.363 4.363 4.048 0.315
RESID 5 (S): H 7.952 7.952 7.602 0.350
RESID 6 (F): HA 4.567 4.567 4.604 -0.037
RESID 6 (F): H 8.100 8.100 8.310 -0.210
RESID 7 (N): HA 4.661 4.661 4.586 0.075
RESID 7 (N): H 8.266 8.266 6.808 1.458
RESID 8 (S): HA 4.332 4.332 3.868 0.464
RESID 8 (S): H 8.190 8.190 7.888 0.302
RESID 9 (G): H 8.330 8.330 7.762 0.568
RESID 10 (L): HA 4.350 4.350 3.904 0.446
RESID 10 (L): H 7.921 7.921 7.499 0.422
RESID 11 (T): HA 4.254 4.254 3.527 0.727
RESID 11 (T): H 7.963 7.963 7.420 0.543
N HA C CA CB H
RESID 3 (P): ----- -0.113 ----- ----- ----- -----
RESID 4 (Y): ----- -0.502 ----- ----- ----- 0.493
RESID 5 (S): ----- 0.315 ----- ----- ----- 0.350
RESID 6 (F): ----- -0.037 ----- ----- ----- -0.210
RESID 7 (N): ----- 0.075 ----- ----- ----- 1.458
RESID 8 (S): ----- 0.464 ----- ----- ----- 0.302
RESID 9 (G): ----- ----- ----- ----- ----- 0.568
RESID 10 (L): ----- 0.446 ----- ----- ----- 0.422
RESID 11 (T): ----- 0.727 ----- ----- ----- 0.543
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 12 Average Difference: -0.219 +/- 0.325 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: 9 Average Difference: -0.421 +/- 0.480 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.409 0.133
RESID 3 (P): HA 4.351 4.351 4.443 -0.092
RESID 4 (Y): HA 4.554 4.554 5.081 -0.527
RESID 4 (Y): H 8.151 8.151 7.702 0.449
RESID 5 (S): HA 4.363 4.363 3.988 0.375
RESID 5 (S): H 7.952 7.952 7.463 0.489
RESID 6 (F): HA 4.567 4.567 4.607 -0.040
RESID 6 (F): H 8.100 8.100 8.273 -0.173
RESID 7 (N): HA 4.661 4.661 4.599 0.062
RESID 7 (N): H 8.266 8.266 6.793 1.473
RESID 8 (S): HA 4.332 4.332 3.986 0.346
RESID 8 (S): H 8.190 8.190 7.920 0.270
RESID 9 (G): H 8.330 8.330 7.987 0.343
RESID 10 (L): HA 4.350 4.350 3.885 0.465
RESID 10 (L): H 7.921 7.921 7.440 0.481
RESID 11 (T): HA 4.254 4.254 3.519 0.735
RESID 11 (T): H 7.963 7.963 7.416 0.547
N HA C CA CB H
RESID 3 (P): ----- -0.092 ----- ----- ----- -----
RESID 4 (Y): ----- -0.527 ----- ----- ----- 0.449
RESID 5 (S): ----- 0.375 ----- ----- ----- 0.489
RESID 6 (F): ----- -0.040 ----- ----- ----- -0.173
RESID 7 (N): ----- 0.062 ----- ----- ----- 1.473
RESID 8 (S): ----- 0.346 ----- ----- ----- 0.270
RESID 9 (G): ----- ----- ----- ----- ----- 0.343
RESID 10 (L): ----- 0.465 ----- ----- ----- 0.481
RESID 11 (T): ----- 0.735 ----- ----- ----- 0.547
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 12 Average Difference: -0.222 +/- 0.326 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: 0.613 ppm Count: 9 Average Difference: -0.446 +/- 0.446 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.704 -0.162
RESID 3 (P): HA 4.351 4.351 4.472 -0.121
RESID 4 (Y): HA 4.554 4.554 5.106 -0.552
RESID 4 (Y): H 8.151 8.151 7.675 0.476
RESID 5 (S): HA 4.363 4.363 4.031 0.332
RESID 5 (S): H 7.952 7.952 7.507 0.445
RESID 6 (F): HA 4.567 4.567 4.604 -0.037
RESID 6 (F): H 8.100 8.100 8.327 -0.227
RESID 7 (N): HA 4.661 4.661 4.579 0.082
RESID 7 (N): H 8.266 8.266 6.835 1.431
RESID 8 (S): HA 4.332 4.332 3.883 0.449
RESID 8 (S): H 8.190 8.190 8.045 0.145
RESID 9 (G): H 8.330 8.330 7.876 0.454
RESID 10 (L): HA 4.350 4.350 3.904 0.446
RESID 10 (L): H 7.921 7.921 7.498 0.423
RESID 11 (T): HA 4.254 4.254 3.527 0.727
RESID 11 (T): H 7.963 7.963 7.420 0.543
N HA C CA CB H
RESID 3 (P): ----- -0.121 ----- ----- ----- -----
RESID 4 (Y): ----- -0.552 ----- ----- ----- 0.476
RESID 5 (S): ----- 0.332 ----- ----- ----- 0.445
RESID 6 (F): ----- -0.037 ----- ----- ----- -0.227
RESID 7 (N): ----- 0.082 ----- ----- ----- 1.431
RESID 8 (S): ----- 0.449 ----- ----- ----- 0.145
RESID 9 (G): ----- ----- ----- ----- ----- 0.454
RESID 10 (L): ----- 0.446 ----- ----- ----- 0.423
RESID 11 (T): ----- 0.727 ----- ----- ----- 0.543
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 12 Average Difference: -0.222 +/- 0.336 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: 0.601 ppm Count: 9 Average Difference: -0.392 +/- 0.483 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.125 0.417
RESID 3 (P): HA 4.351 4.351 4.442 -0.091
RESID 4 (Y): HA 4.554 4.554 4.812 -0.258
RESID 4 (Y): H 8.151 8.151 7.379 0.772
RESID 5 (S): HA 4.363 4.363 4.053 0.310
RESID 5 (S): H 7.952 7.952 7.644 0.308
RESID 6 (F): HA 4.567 4.567 4.609 -0.042
RESID 6 (F): H 8.100 8.100 8.193 -0.092
RESID 7 (N): HA 4.661 4.661 4.487 0.174
RESID 7 (N): H 8.266 8.266 7.030 1.236
RESID 8 (S): HA 4.332 4.332 4.009 0.323
RESID 8 (S): H 8.190 8.190 8.057 0.133
RESID 9 (G): H 8.330 8.330 7.876 0.454
RESID 10 (L): HA 4.350 4.350 3.906 0.444
RESID 10 (L): H 7.921 7.921 7.552 0.369
RESID 11 (T): HA 4.254 4.254 3.515 0.739
RESID 11 (T): H 7.963 7.963 7.416 0.547
N HA C CA CB H
RESID 3 (P): ----- -0.091 ----- ----- ----- -----
RESID 4 (Y): ----- -0.258 ----- ----- ----- 0.772
RESID 5 (S): ----- 0.310 ----- ----- ----- 0.308
RESID 6 (F): ----- -0.042 ----- ----- ----- -0.092
RESID 7 (N): ----- 0.174 ----- ----- ----- 1.236
RESID 8 (S): ----- 0.323 ----- ----- ----- 0.133
RESID 9 (G): ----- ----- ----- ----- ----- 0.454
RESID 10 (L): ----- 0.444 ----- ----- ----- 0.369
RESID 11 (T): ----- 0.739 ----- ----- ----- 0.547
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 12 Average Difference: -0.247 +/- 0.268 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: 0.583 ppm Count: 9 Average Difference: -0.460 +/- 0.379 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.108 0.434
RESID 3 (P): HA 4.351 4.351 4.432 -0.081
RESID 4 (Y): HA 4.554 4.554 4.801 -0.247
RESID 4 (Y): H 8.151 8.151 7.392 0.759
RESID 5 (S): HA 4.363 4.363 4.062 0.301
RESID 5 (S): H 7.952 7.952 7.646 0.306
RESID 6 (F): HA 4.567 4.567 4.608 -0.041
RESID 6 (F): H 8.100 8.100 8.176 -0.076
RESID 7 (N): HA 4.661 4.661 4.488 0.173
RESID 7 (N): H 8.266 8.266 7.028 1.238
RESID 8 (S): HA 4.332 4.332 3.984 0.348
RESID 8 (S): H 8.190 8.190 7.947 0.243
RESID 9 (G): H 8.330 8.330 7.820 0.510
RESID 10 (L): HA 4.350 4.350 3.906 0.444
RESID 10 (L): H 7.921 7.921 7.552 0.369
RESID 11 (T): HA 4.254 4.254 3.515 0.739
RESID 11 (T): H 7.963 7.963 7.415 0.548
N HA C CA CB H
RESID 3 (P): ----- -0.081 ----- ----- ----- -----
RESID 4 (Y): ----- -0.247 ----- ----- ----- 0.759
RESID 5 (S): ----- 0.301 ----- ----- ----- 0.306
RESID 6 (F): ----- -0.041 ----- ----- ----- -0.076
RESID 7 (N): ----- 0.173 ----- ----- ----- 1.238
RESID 8 (S): ----- 0.348 ----- ----- ----- 0.243
RESID 9 (G): ----- ----- ----- ----- ----- 0.510
RESID 10 (L): ----- 0.444 ----- ----- ----- 0.369
RESID 11 (T): ----- 0.739 ----- ----- ----- 0.548
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 12 Average Difference: -0.246 +/- 0.264 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: 0.592 ppm Count: 9 Average Difference: -0.481 +/- 0.365 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.132 0.410
RESID 3 (P): HA 4.351 4.351 4.432 -0.081
RESID 4 (Y): HA 4.554 4.554 4.800 -0.246
RESID 4 (Y): H 8.151 8.151 7.394 0.757
RESID 5 (S): HA 4.363 4.363 4.063 0.300
RESID 5 (S): H 7.952 7.952 7.646 0.306
RESID 6 (F): HA 4.567 4.567 4.608 -0.041
RESID 6 (F): H 8.100 8.100 8.173 -0.073
RESID 7 (N): HA 4.661 4.661 4.486 0.175
RESID 7 (N): H 8.266 8.266 7.042 1.224
RESID 8 (S): HA 4.332 4.332 3.981 0.351
RESID 8 (S): H 8.190 8.190 7.971 0.219
RESID 9 (G): H 8.330 8.330 7.841 0.489
RESID 10 (L): HA 4.350 4.350 3.906 0.444
RESID 10 (L): H 7.921 7.921 7.506 0.415
RESID 11 (T): HA 4.254 4.254 3.522 0.732
RESID 11 (T): H 7.963 7.963 7.415 0.548
N HA C CA CB H
RESID 3 (P): ----- -0.081 ----- ----- ----- -----
RESID 4 (Y): ----- -0.246 ----- ----- ----- 0.757
RESID 5 (S): ----- 0.300 ----- ----- ----- 0.306
RESID 6 (F): ----- -0.041 ----- ----- ----- -0.073
RESID 7 (N): ----- 0.175 ----- ----- ----- 1.224
RESID 8 (S): ----- 0.351 ----- ----- ----- 0.219
RESID 9 (G): ----- ----- ----- ----- ----- 0.489
RESID 10 (L): ----- 0.444 ----- ----- ----- 0.415
RESID 11 (T): ----- 0.732 ----- ----- ----- 0.548
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 12 Average Difference: -0.248 +/- 0.264 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: 0.587 ppm Count: 9 Average Difference: -0.477 +/- 0.362 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.099 0.443
RESID 3 (P): HA 4.351 4.351 4.440 -0.089
RESID 4 (Y): HA 4.554 4.554 4.811 -0.257
RESID 4 (Y): H 8.151 8.151 7.380 0.771
RESID 5 (S): HA 4.363 4.363 4.053 0.310
RESID 5 (S): H 7.952 7.952 7.642 0.310
RESID 6 (F): HA 4.567 4.567 4.609 -0.042
RESID 6 (F): H 8.100 8.100 8.189 -0.089
RESID 7 (N): HA 4.661 4.661 4.486 0.175
RESID 7 (N): H 8.266 8.266 7.043 1.223
RESID 8 (S): HA 4.332 4.332 3.982 0.350
RESID 8 (S): H 8.190 8.190 7.983 0.207
RESID 9 (G): H 8.330 8.330 7.850 0.480
RESID 10 (L): HA 4.350 4.350 3.906 0.444
RESID 10 (L): H 7.921 7.921 7.508 0.413
RESID 11 (T): HA 4.254 4.254 3.522 0.732
RESID 11 (T): H 7.963 7.963 7.419 0.544
N HA C CA CB H
RESID 3 (P): ----- -0.089 ----- ----- ----- -----
RESID 4 (Y): ----- -0.257 ----- ----- ----- 0.771
RESID 5 (S): ----- 0.310 ----- ----- ----- 0.310
RESID 6 (F): ----- -0.042 ----- ----- ----- -0.089
RESID 7 (N): ----- 0.175 ----- ----- ----- 1.223
RESID 8 (S): ----- 0.350 ----- ----- ----- 0.207
RESID 9 (G): ----- ----- ----- ----- ----- 0.480
RESID 10 (L): ----- 0.444 ----- ----- ----- 0.413
RESID 11 (T): ----- 0.732 ----- ----- ----- 0.544
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 12 Average Difference: -0.247 +/- 0.266 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: 9 Average Difference: -0.478 +/- 0.366 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.272 0.270
RESID 3 (P): HA 4.351 4.351 4.429 -0.078
RESID 4 (Y): HA 4.554 4.554 4.715 -0.161
RESID 4 (Y): H 8.151 8.151 7.479 0.672
RESID 5 (S): HA 4.363 4.363 3.611 0.752
RESID 5 (S): H 7.952 7.952 7.606 0.346
RESID 6 (F): HA 4.567 4.567 4.521 0.046
RESID 6 (F): H 8.100 8.100 7.700 0.400
RESID 7 (N): HA 4.661 4.661 4.742 -0.081
RESID 7 (N): H 8.266 8.266 7.181 1.085
RESID 8 (S): HA 4.332 4.332 3.715 0.617
RESID 8 (S): H 8.190 8.190 7.860 0.330
RESID 9 (G): H 8.330 8.330 7.746 0.584
RESID 10 (L): HA 4.350 4.350 3.925 0.425
RESID 10 (L): H 7.921 7.921 7.599 0.322
RESID 11 (T): HA 4.254 4.254 3.530 0.724
RESID 11 (T): H 7.963 7.963 7.498 0.465
N HA C CA CB H
RESID 3 (P): ----- -0.078 ----- ----- ----- -----
RESID 4 (Y): ----- -0.161 ----- ----- ----- 0.672
RESID 5 (S): ----- 0.752 ----- ----- ----- 0.346
RESID 6 (F): ----- 0.046 ----- ----- ----- 0.400
RESID 7 (N): ----- -0.081 ----- ----- ----- 1.085
RESID 8 (S): ----- 0.617 ----- ----- ----- 0.330
RESID 9 (G): ----- ----- ----- ----- ----- 0.584
RESID 10 (L): ----- 0.425 ----- ----- ----- 0.322
RESID 11 (T): ----- 0.724 ----- ----- ----- 0.465
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 12 Average Difference: -0.299 +/- 0.312 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: 0.553 ppm Count: 9 Average Difference: -0.497 +/- 0.257 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.521 0.021
RESID 3 (P): HA 4.351 4.351 4.460 -0.109
RESID 4 (Y): HA 4.554 4.554 4.699 -0.145
RESID 4 (Y): H 8.151 8.151 7.492 0.659
RESID 5 (S): HA 4.363 4.363 3.634 0.729
RESID 5 (S): H 7.952 7.952 7.644 0.308
RESID 6 (F): HA 4.567 4.567 4.520 0.047
RESID 6 (F): H 8.100 8.100 7.721 0.379
RESID 7 (N): HA 4.661 4.661 4.738 -0.077
RESID 7 (N): H 8.266 8.266 7.191 1.075
RESID 8 (S): HA 4.332 4.332 3.858 0.474
RESID 8 (S): H 8.190 8.190 7.865 0.325
RESID 9 (G): H 8.330 8.330 7.926 0.404
RESID 10 (L): HA 4.350 4.350 3.926 0.424
RESID 10 (L): H 7.921 7.921 7.597 0.324
RESID 11 (T): HA 4.254 4.254 3.530 0.724
RESID 11 (T): H 7.963 7.963 7.496 0.467
N HA C CA CB H
RESID 3 (P): ----- -0.109 ----- ----- ----- -----
RESID 4 (Y): ----- -0.145 ----- ----- ----- 0.659
RESID 5 (S): ----- 0.729 ----- ----- ----- 0.308
RESID 6 (F): ----- 0.047 ----- ----- ----- 0.379
RESID 7 (N): ----- -0.077 ----- ----- ----- 1.075
RESID 8 (S): ----- 0.474 ----- ----- ----- 0.325
RESID 9 (G): ----- ----- ----- ----- ----- 0.404
RESID 10 (L): ----- 0.424 ----- ----- ----- 0.324
RESID 11 (T): ----- 0.724 ----- ----- ----- 0.467
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 12 Average Difference: -0.252 +/- 0.297 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: 0.518 ppm Count: 9 Average Difference: -0.440 +/- 0.291 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.281 0.261
RESID 3 (P): HA 4.351 4.351 4.429 -0.078
RESID 4 (Y): HA 4.554 4.554 4.711 -0.157
RESID 4 (Y): H 8.151 8.151 7.482 0.669
RESID 5 (S): HA 4.363 4.363 3.615 0.748
RESID 5 (S): H 7.952 7.952 7.612 0.340
RESID 6 (F): HA 4.567 4.567 4.521 0.046
RESID 6 (F): H 8.100 8.100 7.704 0.396
RESID 7 (N): HA 4.661 4.661 4.755 -0.094
RESID 7 (N): H 8.266 8.266 7.137 1.129
RESID 8 (S): HA 4.332 4.332 3.754 0.578
RESID 8 (S): H 8.190 8.190 7.814 0.376
RESID 9 (G): H 8.330 8.330 7.646 0.684
RESID 10 (L): HA 4.350 4.350 3.886 0.464
RESID 10 (L): H 7.921 7.921 7.554 0.367
RESID 11 (T): HA 4.254 4.254 3.488 0.766
RESID 11 (T): H 7.963 7.963 7.504 0.459
N HA C CA CB H
RESID 3 (P): ----- -0.078 ----- ----- ----- -----
RESID 4 (Y): ----- -0.157 ----- ----- ----- 0.669
RESID 5 (S): ----- 0.748 ----- ----- ----- 0.340
RESID 6 (F): ----- 0.046 ----- ----- ----- 0.396
RESID 7 (N): ----- -0.094 ----- ----- ----- 1.129
RESID 8 (S): ----- 0.578 ----- ----- ----- 0.376
RESID 9 (G): ----- ----- ----- ----- ----- 0.684
RESID 10 (L): ----- 0.464 ----- ----- ----- 0.367
RESID 11 (T): ----- 0.766 ----- ----- ----- 0.459
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 12 Average Difference: -0.305 +/- 0.317 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: 9 Average Difference: -0.520 +/- 0.270 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.586 -0.044
RESID 3 (P): HA 4.351 4.351 4.459 -0.108
RESID 4 (Y): HA 4.554 4.554 4.702 -0.148
RESID 4 (Y): H 8.151 8.151 7.491 0.660
RESID 5 (S): HA 4.363 4.363 3.629 0.734
RESID 5 (S): H 7.952 7.952 7.635 0.317
RESID 6 (F): HA 4.567 4.567 4.520 0.047
RESID 6 (F): H 8.100 8.100 7.717 0.383
RESID 7 (N): HA 4.661 4.661 4.741 -0.080
RESID 7 (N): H 8.266 8.266 7.177 1.089
RESID 8 (S): HA 4.332 4.332 3.776 0.556
RESID 8 (S): H 8.190 8.190 7.962 0.228
RESID 9 (G): H 8.330 8.330 7.806 0.524
RESID 10 (L): HA 4.350 4.350 3.926 0.424
RESID 10 (L): H 7.921 7.921 7.560 0.361
RESID 11 (T): HA 4.254 4.254 3.537 0.717
RESID 11 (T): H 7.963 7.963 7.508 0.455
N HA C CA CB H
RESID 3 (P): ----- -0.108 ----- ----- ----- -----
RESID 4 (Y): ----- -0.148 ----- ----- ----- 0.660
RESID 5 (S): ----- 0.734 ----- ----- ----- 0.317
RESID 6 (F): ----- 0.047 ----- ----- ----- 0.383
RESID 7 (N): ----- -0.080 ----- ----- ----- 1.089
RESID 8 (S): ----- 0.556 ----- ----- ----- 0.228
RESID 9 (G): ----- ----- ----- ----- ----- 0.524
RESID 10 (L): ----- 0.424 ----- ----- ----- 0.361
RESID 11 (T): ----- 0.717 ----- ----- ----- 0.455
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 12 Average Difference: -0.272 +/- 0.306 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: 0.531 ppm Count: 9 Average Difference: -0.441 +/- 0.312 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.279 0.263
RESID 3 (P): HA 4.351 4.351 4.429 -0.078
RESID 4 (Y): HA 4.554 4.554 4.729 -0.175
RESID 4 (Y): H 8.151 8.151 7.466 0.685
RESID 5 (S): HA 4.363 4.363 3.599 0.764
RESID 5 (S): H 7.952 7.952 7.587 0.365
RESID 6 (F): HA 4.567 4.567 4.522 0.045
RESID 6 (F): H 8.100 8.100 7.685 0.415
RESID 7 (N): HA 4.661 4.661 4.760 -0.099
RESID 7 (N): H 8.266 8.266 7.130 1.136
RESID 8 (S): HA 4.332 4.332 3.890 0.442
RESID 8 (S): H 8.190 8.190 7.830 0.360
RESID 9 (G): H 8.330 8.330 7.976 0.354
RESID 10 (L): HA 4.350 4.350 3.932 0.418
RESID 10 (L): H 7.921 7.921 7.516 0.405
RESID 11 (T): HA 4.254 4.254 3.538 0.716
RESID 11 (T): H 7.963 7.963 7.509 0.454
N HA C CA CB H
RESID 3 (P): ----- -0.078 ----- ----- ----- -----
RESID 4 (Y): ----- -0.175 ----- ----- ----- 0.685
RESID 5 (S): ----- 0.764 ----- ----- ----- 0.365
RESID 6 (F): ----- 0.045 ----- ----- ----- 0.415
RESID 7 (N): ----- -0.099 ----- ----- ----- 1.136
RESID 8 (S): ----- 0.442 ----- ----- ----- 0.360
RESID 9 (G): ----- ----- ----- ----- ----- 0.354
RESID 10 (L): ----- 0.418 ----- ----- ----- 0.405
RESID 11 (T): ----- 0.716 ----- ----- ----- 0.454
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 12 Average Difference: -0.261 +/- 0.302 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 9 Average Difference: -0.493 +/- 0.267 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 7.762 0.780
RESID 3 (P): HA 4.351 4.351 4.431 -0.080
RESID 4 (Y): HA 4.554 4.554 4.750 -0.196
RESID 4 (Y): H 8.151 8.151 7.403 0.748
RESID 5 (S): HA 4.363 4.363 3.781 0.582
RESID 5 (S): H 7.952 7.952 7.561 0.391
RESID 6 (F): HA 4.567 4.567 4.466 0.101
RESID 6 (F): H 8.100 8.100 7.995 0.105
RESID 7 (N): HA 4.661 4.661 4.719 -0.058
RESID 7 (N): H 8.266 8.266 7.059 1.207
RESID 8 (S): HA 4.332 4.332 3.847 0.485
RESID 8 (S): H 8.190 8.190 7.836 0.354
RESID 9 (G): H 8.330 8.330 7.959 0.371
RESID 10 (L): HA 4.350 4.350 3.921 0.429
RESID 10 (L): H 7.921 7.921 7.582 0.339
RESID 11 (T): HA 4.254 4.254 3.538 0.716
RESID 11 (T): H 7.963 7.963 7.483 0.480
N HA C CA CB H
RESID 3 (P): ----- -0.080 ----- ----- ----- -----
RESID 4 (Y): ----- -0.196 ----- ----- ----- 0.748
RESID 5 (S): ----- 0.582 ----- ----- ----- 0.391
RESID 6 (F): ----- 0.101 ----- ----- ----- 0.105
RESID 7 (N): ----- -0.058 ----- ----- ----- 1.207
RESID 8 (S): ----- 0.485 ----- ----- ----- 0.354
RESID 9 (G): ----- ----- ----- ----- ----- 0.371
RESID 10 (L): ----- 0.429 ----- ----- ----- 0.339
RESID 11 (T): ----- 0.716 ----- ----- ----- 0.480
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 12 Average Difference: -0.247 +/- 0.276 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: 0.614 ppm Count: 9 Average Difference: -0.531 +/- 0.328 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 7.747 0.795
RESID 3 (P): HA 4.351 4.351 4.429 -0.078
RESID 4 (Y): HA 4.554 4.554 4.730 -0.176
RESID 4 (Y): H 8.151 8.151 7.422 0.729
RESID 5 (S): HA 4.363 4.363 3.787 0.576
RESID 5 (S): H 7.952 7.952 7.567 0.385
RESID 6 (F): HA 4.567 4.567 4.473 0.094
RESID 6 (F): H 8.100 8.100 8.008 0.092
RESID 7 (N): HA 4.661 4.661 4.720 -0.059
RESID 7 (N): H 8.266 8.266 7.060 1.206
RESID 8 (S): HA 4.332 4.332 3.848 0.484
RESID 8 (S): H 8.190 8.190 7.841 0.349
RESID 9 (G): H 8.330 8.330 7.963 0.367
RESID 10 (L): HA 4.350 4.350 3.923 0.427
RESID 10 (L): H 7.921 7.921 7.542 0.379
RESID 11 (T): HA 4.254 4.254 3.545 0.709
RESID 11 (T): H 7.963 7.963 7.484 0.479
N HA C CA CB H
RESID 3 (P): ----- -0.078 ----- ----- ----- -----
RESID 4 (Y): ----- -0.176 ----- ----- ----- 0.729
RESID 5 (S): ----- 0.576 ----- ----- ----- 0.385
RESID 6 (F): ----- 0.094 ----- ----- ----- 0.092
RESID 7 (N): ----- -0.059 ----- ----- ----- 1.206
RESID 8 (S): ----- 0.484 ----- ----- ----- 0.349
RESID 9 (G): ----- ----- ----- ----- ----- 0.367
RESID 10 (L): ----- 0.427 ----- ----- ----- 0.379
RESID 11 (T): ----- 0.709 ----- ----- ----- 0.479
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 12 Average Difference: -0.250 +/- 0.272 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: 0.615 ppm Count: 9 Average Difference: -0.531 +/- 0.329 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.603 -0.061
RESID 3 (P): HA 4.351 4.351 4.482 -0.131
RESID 4 (Y): HA 4.554 4.554 4.804 -0.250
RESID 4 (Y): H 8.151 8.151 7.438 0.713
RESID 5 (S): HA 4.363 4.363 4.101 0.262
RESID 5 (S): H 7.952 7.952 7.753 0.199
RESID 6 (F): HA 4.567 4.567 4.585 -0.018
RESID 6 (F): H 8.100 8.100 8.241 -0.141
RESID 7 (N): HA 4.661 4.661 4.508 0.153
RESID 7 (N): H 8.266 8.266 6.986 1.280
RESID 8 (S): HA 4.332 4.332 3.972 0.360
RESID 8 (S): H 8.190 8.190 7.997 0.193
RESID 9 (G): H 8.330 8.330 7.955 0.375
RESID 10 (L): HA 4.350 4.350 3.865 0.485
RESID 10 (L): H 7.921 7.921 7.496 0.425
RESID 11 (T): HA 4.254 4.254 3.472 0.782
RESID 11 (T): H 7.963 7.963 7.409 0.554
N HA C CA CB H
RESID 3 (P): ----- -0.131 ----- ----- ----- -----
RESID 4 (Y): ----- -0.250 ----- ----- ----- 0.713
RESID 5 (S): ----- 0.262 ----- ----- ----- 0.199
RESID 6 (F): ----- -0.018 ----- ----- ----- -0.141
RESID 7 (N): ----- 0.153 ----- ----- ----- 1.280
RESID 8 (S): ----- 0.360 ----- ----- ----- 0.193
RESID 9 (G): ----- ----- ----- ----- ----- 0.375
RESID 10 (L): ----- 0.485 ----- ----- ----- 0.425
RESID 11 (T): ----- 0.782 ----- ----- ----- 0.554
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 12 Average Difference: -0.250 +/- 0.281 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: 0.565 ppm Count: 9 Average Difference: -0.393 +/- 0.431 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (G): H 8.542 8.542 8.614 -0.072
RESID 3 (P): HA 4.351 4.351 4.482 -0.131
RESID 4 (Y): HA 4.554 4.554 4.804 -0.250
RESID 4 (Y): H 8.151 8.151 7.438 0.713
RESID 5 (S): HA 4.363 4.363 4.098 0.265
RESID 5 (S): H 7.952 7.952 7.751 0.201
RESID 6 (F): HA 4.567 4.567 4.586 -0.019
RESID 6 (F): H 8.100 8.100 8.239 -0.139
RESID 7 (N): HA 4.661 4.661 4.508 0.153
RESID 7 (N): H 8.266 8.266 6.979 1.287
RESID 8 (S): HA 4.332 4.332 3.980 0.352
RESID 8 (S): H 8.190 8.190 8.020 0.170
RESID 9 (G): H 8.330 8.330 7.963 0.367
RESID 10 (L): HA 4.350 4.350 3.865 0.485
RESID 10 (L): H 7.921 7.921 7.493 0.428
RESID 11 (T): HA 4.254 4.254 3.472 0.782
RESID 11 (T): H 7.963 7.963 7.404 0.559
N HA C CA CB H
RESID 3 (P): ----- -0.131 ----- ----- ----- -----
RESID 4 (Y): ----- -0.250 ----- ----- ----- 0.713
RESID 5 (S): ----- 0.265 ----- ----- ----- 0.201
RESID 6 (F): ----- -0.019 ----- ----- ----- -0.139
RESID 7 (N): ----- 0.153 ----- ----- ----- 1.287
RESID 8 (S): ----- 0.352 ----- ----- ----- 0.170
RESID 9 (G): ----- ----- ----- ----- ----- 0.367
RESID 10 (L): ----- 0.485 ----- ----- ----- 0.428
RESID 11 (T): ----- 0.782 ----- ----- ----- 0.559
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 12 Average Difference: -0.251 +/- 0.281 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: 0.567 ppm Count: 9 Average Difference: -0.391 +/- 0.435 ppm