For BMRB entry 18998:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.637 0.524
RESID 2 (I): H 9.119 9.119 8.432 0.687
RESID 3 (A): HA 4.996 4.996 4.496 0.500
RESID 3 (A): H 8.456 8.456 8.125 0.331
RESID 4 (H): HA 3.941 3.941 4.646 -0.705
RESID 4 (H): H 8.397 8.397 8.668 -0.271
RESID 5 (Y): HA 4.819 4.819 3.932 0.887
RESID 5 (Y): H 7.986 7.986 8.469 -0.483
RESID 6 (G): H 8.644 8.644 7.815 0.829
RESID 7 (K): HA 4.259 4.259 5.221 -0.962
RESID 7 (K): H 8.343 8.343 8.115 0.228
RESID 8 (C): HA 4.849 4.849 4.482 0.367
RESID 8 (C): H 8.496 8.496 8.739 -0.243
RESID 9 (D): HA 5.022 5.022 4.557 0.465
RESID 9 (D): H 8.434 8.434 7.658 0.776
RESID 10 (G): H 8.437 8.437 8.492 -0.055
RESID 11 (I): HA 4.132 4.132 3.812 0.320
RESID 11 (I): H 8.348 8.348 8.211 0.137
RESID 12 (I): HA 4.655 4.655 4.147 0.508
RESID 12 (I): H 8.123 8.123 7.806 0.317
RESID 13 (N): HA 3.714 3.714 4.807 -1.093
RESID 13 (N): H 9.607 9.607 8.059 1.548
RESID 14 (Q): HA 4.534 4.534 4.603 -0.069
RESID 14 (Q): H 8.644 8.644 8.547 0.097
RESID 15 (C): HA 4.877 4.877 4.499 0.378
RESID 15 (C): H 8.744 8.744 8.521 0.223
RESID 16 (C): HA 4.621 4.621 4.075 0.546
RESID 16 (C): H 10.077 10.077 8.740 1.337
RESID 17 (D): HA 5.534 5.534 4.837 0.697
RESID 17 (D): H 8.683 8.683 7.676 1.007
RESID 19 (W): HA 4.740 4.740 4.522 0.218
RESID 19 (W): H 8.781 8.781 7.551 1.230
RESID 20 (L): HA 4.557 4.557 4.737 -0.180
RESID 20 (L): H 8.713 8.713 8.421 0.292
RESID 21 (C): HA 4.097 4.097 5.242 -1.145
RESID 21 (C): H 8.047 8.047 8.706 -0.659
RESID 22 (T): HA 4.434 4.434 4.284 0.150
RESID 22 (T): H 9.382 9.382 8.789 0.593
RESID 23 (P): HA 5.142 5.142 4.738 0.404
RESID 24 (P): HA 3.976 3.976 4.283 -0.307
RESID 25 (I): HA 5.364 5.364 3.697 1.667
RESID 25 (I): H 7.997 7.997 7.755 0.242
RESID 26 (I): HA 4.389 4.389 3.825 0.564
RESID 26 (I): H 7.824 7.824 7.911 -0.087
RESID 27 (G): H 7.701 7.701 7.452 0.249
RESID 28 (F): HA 5.485 5.485 5.543 -0.058
RESID 28 (F): H 8.221 8.221 7.897 0.324
RESID 29 (C): HA 4.845 4.845 4.658 0.187
RESID 29 (C): H 8.885 8.885 8.377 0.508
N HA C CA CB H
RESID 3 (A): ----- 0.500 ----- ----- ----- 0.331
RESID 4 (H): ----- -0.705 ----- ----- ----- -0.271
RESID 5 (Y): ----- 0.887 ----- ----- ----- -0.483
RESID 6 (G): ----- ----- ----- ----- ----- 0.829
RESID 7 (K): ----- -0.962 ----- ----- ----- 0.228
RESID 8 (C): ----- 0.367 ----- ----- ----- -0.243
RESID 9 (D): ----- 0.465 ----- ----- ----- 0.776
RESID 10 (G): ----- ----- ----- ----- ----- -0.055
RESID 11 (I): ----- 0.320 ----- ----- ----- 0.137
RESID 12 (I): ----- 0.508 ----- ----- ----- 0.317
RESID 13 (N): ----- -1.093 ----- ----- ----- 1.548
RESID 14 (Q): ----- -0.069 ----- ----- ----- 0.097
RESID 15 (C): ----- 0.378 ----- ----- ----- 0.223
RESID 16 (C): ----- 0.546 ----- ----- ----- 1.337
RESID 17 (D): ----- 0.697 ----- ----- ----- 1.007
RESID 19 (W): ----- 0.218 ----- ----- ----- 1.230
RESID 20 (L): ----- -0.180 ----- ----- ----- 0.292
RESID 21 (C): ----- -1.145 ----- ----- ----- -0.659
RESID 22 (T): ----- 0.150 ----- ----- ----- 0.593
RESID 23 (P): ----- 0.404 ----- ----- ----- -----
RESID 24 (P): ----- -0.307 ----- ----- ----- -----
RESID 25 (I): ----- 1.667 ----- ----- ----- 0.242
RESID 26 (I): ----- 0.564 ----- ----- ----- -0.087
RESID 27 (G): ----- ----- ----- ----- ----- 0.249
RESID 28 (F): ----- -0.058 ----- ----- ----- 0.324
RESID 29 (C): ----- 0.187 ----- ----- ----- 0.508
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.612 ppm Count: 30 Average Difference: -0.176 +/- 0.596 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: 0.649 ppm Count: 25 Average Difference: -0.366 +/- 0.547 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.885 0.276
RESID 2 (I): H 9.119 9.119 8.433 0.686
RESID 3 (A): HA 4.996 4.996 4.256 0.740
RESID 3 (A): H 8.456 8.456 8.125 0.331
RESID 4 (H): HA 3.941 3.941 4.485 -0.544
RESID 4 (H): H 8.397 8.397 8.250 0.147
RESID 5 (Y): HA 4.819 4.819 3.178 1.641
RESID 5 (Y): H 7.986 7.986 8.379 -0.393
RESID 6 (G): H 8.644 8.644 7.211 1.433
RESID 7 (K): HA 4.259 4.259 5.246 -0.987
RESID 7 (K): H 8.343 8.343 8.076 0.267
RESID 8 (C): HA 4.849 4.849 4.266 0.583
RESID 8 (C): H 8.496 8.496 8.607 -0.111
RESID 9 (D): HA 5.022 5.022 4.685 0.337
RESID 9 (D): H 8.434 8.434 7.698 0.736
RESID 10 (G): H 8.437 8.437 8.257 0.180
RESID 11 (I): HA 4.132 4.132 3.889 0.243
RESID 11 (I): H 8.348 8.348 8.094 0.254
RESID 12 (I): HA 4.655 4.655 4.117 0.538
RESID 12 (I): H 8.123 8.123 7.729 0.394
RESID 13 (N): HA 3.714 3.714 4.807 -1.093
RESID 13 (N): H 9.607 9.607 8.035 1.572
RESID 14 (Q): HA 4.534 4.534 4.629 -0.095
RESID 14 (Q): H 8.644 8.644 8.491 0.153
RESID 15 (C): HA 4.877 4.877 4.539 0.338
RESID 15 (C): H 8.744 8.744 8.497 0.247
RESID 16 (C): HA 4.621 4.621 4.086 0.535
RESID 16 (C): H 10.077 10.077 8.709 1.368
RESID 17 (D): HA 5.534 5.534 4.849 0.685
RESID 17 (D): H 8.683 8.683 7.531 1.152
RESID 19 (W): HA 4.740 4.740 4.512 0.228
RESID 19 (W): H 8.781 8.781 7.783 0.998
RESID 20 (L): HA 4.557 4.557 4.748 -0.191
RESID 20 (L): H 8.713 8.713 8.481 0.232
RESID 21 (C): HA 4.097 4.097 5.327 -1.230
RESID 21 (C): H 8.047 8.047 8.826 -0.779
RESID 22 (T): HA 4.434 4.434 4.167 0.267
RESID 22 (T): H 9.382 9.382 8.618 0.764
RESID 23 (P): HA 5.142 5.142 4.680 0.462
RESID 24 (P): HA 3.976 3.976 4.272 -0.296
RESID 25 (I): HA 5.364 5.364 3.684 1.680
RESID 25 (I): H 7.997 7.997 7.673 0.324
RESID 26 (I): HA 4.389 4.389 3.631 0.758
RESID 26 (I): H 7.824 7.824 7.836 -0.012
RESID 27 (G): H 7.701 7.701 7.602 0.099
RESID 28 (F): HA 5.485 5.485 5.480 0.005
RESID 28 (F): H 8.221 8.221 7.794 0.427
RESID 29 (C): HA 4.845 4.845 4.448 0.397
RESID 29 (C): H 8.885 8.885 8.984 -0.099
N HA C CA CB H
RESID 3 (A): ----- 0.740 ----- ----- ----- 0.331
RESID 4 (H): ----- -0.544 ----- ----- ----- 0.147
RESID 5 (Y): ----- 1.641 ----- ----- ----- -0.393
RESID 6 (G): ----- ----- ----- ----- ----- 1.433
RESID 7 (K): ----- -0.987 ----- ----- ----- 0.267
RESID 8 (C): ----- 0.583 ----- ----- ----- -0.111
RESID 9 (D): ----- 0.337 ----- ----- ----- 0.736
RESID 10 (G): ----- ----- ----- ----- ----- 0.180
RESID 11 (I): ----- 0.243 ----- ----- ----- 0.254
RESID 12 (I): ----- 0.538 ----- ----- ----- 0.394
RESID 13 (N): ----- -1.093 ----- ----- ----- 1.572
RESID 14 (Q): ----- -0.095 ----- ----- ----- 0.153
RESID 15 (C): ----- 0.338 ----- ----- ----- 0.247
RESID 16 (C): ----- 0.535 ----- ----- ----- 1.368
RESID 17 (D): ----- 0.685 ----- ----- ----- 1.152
RESID 19 (W): ----- 0.228 ----- ----- ----- 0.998
RESID 20 (L): ----- -0.191 ----- ----- ----- 0.232
RESID 21 (C): ----- -1.230 ----- ----- ----- -0.779
RESID 22 (T): ----- 0.267 ----- ----- ----- 0.764
RESID 23 (P): ----- 0.462 ----- ----- ----- -----
RESID 24 (P): ----- -0.296 ----- ----- ----- -----
RESID 25 (I): ----- 1.680 ----- ----- ----- 0.324
RESID 26 (I): ----- 0.758 ----- ----- ----- -0.012
RESID 27 (G): ----- ----- ----- ----- ----- 0.099
RESID 28 (F): ----- 0.005 ----- ----- ----- 0.427
RESID 29 (C): ----- 0.397 ----- ----- ----- -0.099
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.682 ppm Count: 30 Average Difference: -0.240 +/- 0.649 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: 0.692 ppm Count: 25 Average Difference: -0.415 +/- 0.566 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.500 0.661
RESID 2 (I): H 9.119 9.119 8.228 0.891
RESID 3 (A): HA 4.996 4.996 4.380 0.616
RESID 3 (A): H 8.456 8.456 7.946 0.510
RESID 4 (H): HA 3.941 3.941 4.620 -0.679
RESID 4 (H): H 8.397 8.397 8.548 -0.151
RESID 5 (Y): HA 4.819 4.819 4.123 0.696
RESID 5 (Y): H 7.986 7.986 8.513 -0.527
RESID 6 (G): H 8.644 8.644 7.938 0.706
RESID 7 (K): HA 4.259 4.259 5.239 -0.980
RESID 7 (K): H 8.343 8.343 8.210 0.133
RESID 8 (C): HA 4.849 4.849 4.269 0.580
RESID 8 (C): H 8.496 8.496 8.659 -0.163
RESID 9 (D): HA 5.022 5.022 4.678 0.344
RESID 9 (D): H 8.434 8.434 7.866 0.568
RESID 10 (G): H 8.437 8.437 8.295 0.142
RESID 11 (I): HA 4.132 4.132 3.853 0.279
RESID 11 (I): H 8.348 8.348 7.967 0.381
RESID 12 (I): HA 4.655 4.655 4.174 0.481
RESID 12 (I): H 8.123 8.123 7.753 0.370
RESID 13 (N): HA 3.714 3.714 4.854 -1.140
RESID 13 (N): H 9.607 9.607 8.111 1.496
RESID 14 (Q): HA 4.534 4.534 4.648 -0.114
RESID 14 (Q): H 8.644 8.644 8.501 0.143
RESID 15 (C): HA 4.877 4.877 4.585 0.292
RESID 15 (C): H 8.744 8.744 8.534 0.210
RESID 16 (C): HA 4.621 4.621 4.194 0.427
RESID 16 (C): H 10.077 10.077 8.737 1.340
RESID 17 (D): HA 5.534 5.534 4.962 0.572
RESID 17 (D): H 8.683 8.683 7.732 0.951
RESID 19 (W): HA 4.740 4.740 4.349 0.391
RESID 19 (W): H 8.781 8.781 7.855 0.926
RESID 20 (L): HA 4.557 4.557 4.856 -0.299
RESID 20 (L): H 8.713 8.713 8.254 0.459
RESID 21 (C): HA 4.097 4.097 5.270 -1.173
RESID 21 (C): H 8.047 8.047 8.809 -0.762
RESID 22 (T): HA 4.434 4.434 4.333 0.101
RESID 22 (T): H 9.382 9.382 8.862 0.520
RESID 23 (P): HA 5.142 5.142 4.761 0.381
RESID 24 (P): HA 3.976 3.976 4.307 -0.331
RESID 25 (I): HA 5.364 5.364 3.788 1.576
RESID 25 (I): H 7.997 7.997 7.898 0.099
RESID 26 (I): HA 4.389 4.389 3.870 0.519
RESID 26 (I): H 7.824 7.824 8.034 -0.210
RESID 27 (G): H 7.701 7.701 7.489 0.212
RESID 28 (F): HA 5.485 5.485 5.484 0.001
RESID 28 (F): H 8.221 8.221 7.835 0.386
RESID 29 (C): HA 4.845 4.845 4.250 0.595
RESID 29 (C): H 8.885 8.885 8.512 0.373
N HA C CA CB H
RESID 3 (A): ----- 0.616 ----- ----- ----- 0.510
RESID 4 (H): ----- -0.679 ----- ----- ----- -0.151
RESID 5 (Y): ----- 0.696 ----- ----- ----- -0.527
RESID 6 (G): ----- ----- ----- ----- ----- 0.706
RESID 7 (K): ----- -0.980 ----- ----- ----- 0.133
RESID 8 (C): ----- 0.580 ----- ----- ----- -0.163
RESID 9 (D): ----- 0.344 ----- ----- ----- 0.568
RESID 10 (G): ----- ----- ----- ----- ----- 0.142
RESID 11 (I): ----- 0.279 ----- ----- ----- 0.381
RESID 12 (I): ----- 0.481 ----- ----- ----- 0.370
RESID 13 (N): ----- -1.140 ----- ----- ----- 1.496
RESID 14 (Q): ----- -0.114 ----- ----- ----- 0.143
RESID 15 (C): ----- 0.292 ----- ----- ----- 0.210
RESID 16 (C): ----- 0.427 ----- ----- ----- 1.340
RESID 17 (D): ----- 0.572 ----- ----- ----- 0.951
RESID 19 (W): ----- 0.391 ----- ----- ----- 0.926
RESID 20 (L): ----- -0.299 ----- ----- ----- 0.459
RESID 21 (C): ----- -1.173 ----- ----- ----- -0.762
RESID 22 (T): ----- 0.101 ----- ----- ----- 0.520
RESID 23 (P): ----- 0.381 ----- ----- ----- -----
RESID 24 (P): ----- -0.331 ----- ----- ----- -----
RESID 25 (I): ----- 1.576 ----- ----- ----- 0.099
RESID 26 (I): ----- 0.519 ----- ----- ----- -0.210
RESID 27 (G): ----- ----- ----- ----- ----- 0.212
RESID 28 (F): ----- 0.001 ----- ----- ----- 0.386
RESID 29 (C): ----- 0.595 ----- ----- ----- 0.373
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.608 ppm Count: 30 Average Difference: -0.167 +/- 0.595 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: 0.627 ppm Count: 25 Average Difference: -0.360 +/- 0.524 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.570 0.591
RESID 2 (I): H 9.119 9.119 8.167 0.952
RESID 3 (A): HA 4.996 4.996 4.370 0.626
RESID 3 (A): H 8.456 8.456 7.969 0.487
RESID 4 (H): HA 3.941 3.941 4.622 -0.681
RESID 4 (H): H 8.397 8.397 8.582 -0.185
RESID 5 (Y): HA 4.819 4.819 4.185 0.634
RESID 5 (Y): H 7.986 7.986 8.483 -0.497
RESID 6 (G): H 8.644 8.644 7.815 0.829
RESID 7 (K): HA 4.259 4.259 5.179 -0.920
RESID 7 (K): H 8.343 8.343 8.285 0.058
RESID 8 (C): HA 4.849 4.849 4.336 0.513
RESID 8 (C): H 8.496 8.496 8.789 -0.293
RESID 9 (D): HA 5.022 5.022 4.604 0.418
RESID 9 (D): H 8.434 8.434 7.724 0.710
RESID 10 (G): H 8.437 8.437 8.183 0.254
RESID 11 (I): HA 4.132 4.132 3.823 0.309
RESID 11 (I): H 8.348 8.348 8.019 0.329
RESID 12 (I): HA 4.655 4.655 4.178 0.477
RESID 12 (I): H 8.123 8.123 7.666 0.457
RESID 13 (N): HA 3.714 3.714 4.806 -1.092
RESID 13 (N): H 9.607 9.607 8.055 1.552
RESID 14 (Q): HA 4.534 4.534 4.618 -0.084
RESID 14 (Q): H 8.644 8.644 8.528 0.116
RESID 15 (C): HA 4.877 4.877 4.509 0.368
RESID 15 (C): H 8.744 8.744 8.557 0.187
RESID 16 (C): HA 4.621 4.621 4.084 0.537
RESID 16 (C): H 10.077 10.077 8.631 1.446
RESID 17 (D): HA 5.534 5.534 4.865 0.669
RESID 17 (D): H 8.683 8.683 7.444 1.239
RESID 19 (W): HA 4.740 4.740 4.477 0.263
RESID 19 (W): H 8.781 8.781 7.814 0.967
RESID 20 (L): HA 4.557 4.557 4.734 -0.177
RESID 20 (L): H 8.713 8.713 8.408 0.305
RESID 21 (C): HA 4.097 4.097 5.375 -1.278
RESID 21 (C): H 8.047 8.047 8.935 -0.888
RESID 22 (T): HA 4.434 4.434 4.214 0.220
RESID 22 (T): H 9.382 9.382 8.763 0.619
RESID 23 (P): HA 5.142 5.142 4.756 0.386
RESID 24 (P): HA 3.976 3.976 4.316 -0.340
RESID 25 (I): HA 5.364 5.364 3.710 1.654
RESID 25 (I): H 7.997 7.997 7.901 0.096
RESID 26 (I): HA 4.389 4.389 3.814 0.575
RESID 26 (I): H 7.824 7.824 7.890 -0.066
RESID 27 (G): H 7.701 7.701 7.811 -0.110
RESID 28 (F): HA 5.485 5.485 5.619 -0.134
RESID 28 (F): H 8.221 8.221 7.956 0.265
RESID 29 (C): HA 4.845 4.845 4.358 0.487
RESID 29 (C): H 8.885 8.885 8.633 0.252
N HA C CA CB H
RESID 3 (A): ----- 0.626 ----- ----- ----- 0.487
RESID 4 (H): ----- -0.681 ----- ----- ----- -0.185
RESID 5 (Y): ----- 0.634 ----- ----- ----- -0.497
RESID 6 (G): ----- ----- ----- ----- ----- 0.829
RESID 7 (K): ----- -0.920 ----- ----- ----- 0.058
RESID 8 (C): ----- 0.513 ----- ----- ----- -0.293
RESID 9 (D): ----- 0.418 ----- ----- ----- 0.710
RESID 10 (G): ----- ----- ----- ----- ----- 0.254
RESID 11 (I): ----- 0.309 ----- ----- ----- 0.329
RESID 12 (I): ----- 0.477 ----- ----- ----- 0.457
RESID 13 (N): ----- -1.092 ----- ----- ----- 1.552
RESID 14 (Q): ----- -0.084 ----- ----- ----- 0.116
RESID 15 (C): ----- 0.368 ----- ----- ----- 0.187
RESID 16 (C): ----- 0.537 ----- ----- ----- 1.446
RESID 17 (D): ----- 0.669 ----- ----- ----- 1.239
RESID 19 (W): ----- 0.263 ----- ----- ----- 0.967
RESID 20 (L): ----- -0.177 ----- ----- ----- 0.305
RESID 21 (C): ----- -1.278 ----- ----- ----- -0.888
RESID 22 (T): ----- 0.220 ----- ----- ----- 0.619
RESID 23 (P): ----- 0.386 ----- ----- ----- -----
RESID 24 (P): ----- -0.340 ----- ----- ----- -----
RESID 25 (I): ----- 1.654 ----- ----- ----- 0.096
RESID 26 (I): ----- 0.575 ----- ----- ----- -0.066
RESID 27 (G): ----- ----- ----- ----- ----- -0.110
RESID 28 (F): ----- -0.134 ----- ----- ----- 0.265
RESID 29 (C): ----- 0.487 ----- ----- ----- 0.252
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.625 ppm Count: 30 Average Difference: -0.193 +/- 0.605 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: 0.679 ppm Count: 25 Average Difference: -0.363 +/- 0.586 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.885 0.276
RESID 2 (I): H 9.119 9.119 8.313 0.806
RESID 3 (A): HA 4.996 4.996 4.350 0.646
RESID 3 (A): H 8.456 8.456 8.121 0.335
RESID 4 (H): HA 3.941 3.941 4.490 -0.549
RESID 4 (H): H 8.397 8.397 8.346 0.051
RESID 5 (Y): HA 4.819 4.819 2.967 1.852
RESID 5 (Y): H 7.986 7.986 8.307 -0.321
RESID 6 (G): H 8.644 8.644 7.229 1.415
RESID 7 (K): HA 4.259 4.259 5.207 -0.948
RESID 7 (K): H 8.343 8.343 8.225 0.118
RESID 8 (C): HA 4.849 4.849 4.493 0.356
RESID 8 (C): H 8.496 8.496 8.800 -0.304
RESID 9 (D): HA 5.022 5.022 4.576 0.446
RESID 9 (D): H 8.434 8.434 8.031 0.403
RESID 10 (G): H 8.437 8.437 8.325 0.112
RESID 11 (I): HA 4.132 4.132 3.813 0.319
RESID 11 (I): H 8.348 8.348 7.958 0.390
RESID 12 (I): HA 4.655 4.655 4.145 0.510
RESID 12 (I): H 8.123 8.123 7.771 0.352
RESID 13 (N): HA 3.714 3.714 4.813 -1.099
RESID 13 (N): H 9.607 9.607 8.004 1.603
RESID 14 (Q): HA 4.534 4.534 4.639 -0.105
RESID 14 (Q): H 8.644 8.644 8.503 0.141
RESID 15 (C): HA 4.877 4.877 4.521 0.356
RESID 15 (C): H 8.744 8.744 8.450 0.294
RESID 16 (C): HA 4.621 4.621 4.057 0.564
RESID 16 (C): H 10.077 10.077 8.459 1.618
RESID 17 (D): HA 5.534 5.534 4.881 0.653
RESID 17 (D): H 8.683 8.683 7.489 1.194
RESID 19 (W): HA 4.740 4.740 4.510 0.230
RESID 19 (W): H 8.781 8.781 7.840 0.941
RESID 20 (L): HA 4.557 4.557 4.837 -0.280
RESID 20 (L): H 8.713 8.713 8.546 0.167
RESID 21 (C): HA 4.097 4.097 5.399 -1.302
RESID 21 (C): H 8.047 8.047 8.874 -0.827
RESID 22 (T): HA 4.434 4.434 4.196 0.238
RESID 22 (T): H 9.382 9.382 8.639 0.743
RESID 23 (P): HA 5.142 5.142 4.650 0.492
RESID 24 (P): HA 3.976 3.976 4.282 -0.306
RESID 25 (I): HA 5.364 5.364 3.663 1.701
RESID 25 (I): H 7.997 7.997 7.857 0.140
RESID 26 (I): HA 4.389 4.389 3.613 0.776
RESID 26 (I): H 7.824 7.824 7.736 0.088
RESID 27 (G): H 7.701 7.701 7.608 0.093
RESID 28 (F): HA 5.485 5.485 5.574 -0.089
RESID 28 (F): H 8.221 8.221 7.818 0.403
RESID 29 (C): HA 4.845 4.845 4.795 0.050
RESID 29 (C): H 8.885 8.885 8.891 -0.006
N HA C CA CB H
RESID 3 (A): ----- 0.646 ----- ----- ----- 0.335
RESID 4 (H): ----- -0.549 ----- ----- ----- 0.051
RESID 5 (Y): ----- 1.852 ----- ----- ----- -0.321
RESID 6 (G): ----- ----- ----- ----- ----- 1.415
RESID 7 (K): ----- -0.948 ----- ----- ----- 0.118
RESID 8 (C): ----- 0.356 ----- ----- ----- -0.304
RESID 9 (D): ----- 0.446 ----- ----- ----- 0.403
RESID 10 (G): ----- ----- ----- ----- ----- 0.112
RESID 11 (I): ----- 0.319 ----- ----- ----- 0.390
RESID 12 (I): ----- 0.510 ----- ----- ----- 0.352
RESID 13 (N): ----- -1.099 ----- ----- ----- 1.603
RESID 14 (Q): ----- -0.105 ----- ----- ----- 0.141
RESID 15 (C): ----- 0.356 ----- ----- ----- 0.294
RESID 16 (C): ----- 0.564 ----- ----- ----- 1.618
RESID 17 (D): ----- 0.653 ----- ----- ----- 1.194
RESID 19 (W): ----- 0.230 ----- ----- ----- 0.941
RESID 20 (L): ----- -0.280 ----- ----- ----- 0.167
RESID 21 (C): ----- -1.302 ----- ----- ----- -0.827
RESID 22 (T): ----- 0.238 ----- ----- ----- 0.743
RESID 23 (P): ----- 0.492 ----- ----- ----- -----
RESID 24 (P): ----- -0.306 ----- ----- ----- -----
RESID 25 (I): ----- 1.701 ----- ----- ----- 0.140
RESID 26 (I): ----- 0.776 ----- ----- ----- 0.088
RESID 27 (G): ----- ----- ----- ----- ----- 0.093
RESID 28 (F): ----- -0.089 ----- ----- ----- 0.403
RESID 29 (C): ----- 0.050 ----- ----- ----- -0.006
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.692 ppm Count: 30 Average Difference: -0.211 +/- 0.671 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: 0.707 ppm Count: 25 Average Difference: -0.398 +/- 0.596 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.582 0.579
RESID 2 (I): H 9.119 9.119 8.440 0.679
RESID 3 (A): HA 4.996 4.996 4.431 0.565
RESID 3 (A): H 8.456 8.456 8.046 0.410
RESID 4 (H): HA 3.941 3.941 4.556 -0.615
RESID 4 (H): H 8.397 8.397 8.390 0.007
RESID 5 (Y): HA 4.819 4.819 4.113 0.706
RESID 5 (Y): H 7.986 7.986 8.481 -0.495
RESID 6 (G): H 8.644 8.644 7.773 0.871
RESID 7 (K): HA 4.259 4.259 5.186 -0.927
RESID 7 (K): H 8.343 8.343 8.016 0.327
RESID 8 (C): HA 4.849 4.849 4.229 0.620
RESID 8 (C): H 8.496 8.496 8.517 -0.021
RESID 9 (D): HA 5.022 5.022 4.669 0.353
RESID 9 (D): H 8.434 8.434 7.803 0.631
RESID 10 (G): H 8.437 8.437 8.410 0.027
RESID 11 (I): HA 4.132 4.132 3.861 0.271
RESID 11 (I): H 8.348 8.348 7.968 0.380
RESID 12 (I): HA 4.655 4.655 4.234 0.421
RESID 12 (I): H 8.123 8.123 7.717 0.406
RESID 13 (N): HA 3.714 3.714 4.816 -1.102
RESID 13 (N): H 9.607 9.607 7.976 1.631
RESID 14 (Q): HA 4.534 4.534 4.626 -0.092
RESID 14 (Q): H 8.644 8.644 8.484 0.160
RESID 15 (C): HA 4.877 4.877 4.521 0.356
RESID 15 (C): H 8.744 8.744 8.462 0.282
RESID 16 (C): HA 4.621 4.621 4.092 0.529
RESID 16 (C): H 10.077 10.077 8.666 1.411
RESID 17 (D): HA 5.534 5.534 4.826 0.708
RESID 17 (D): H 8.683 8.683 7.409 1.274
RESID 19 (W): HA 4.740 4.740 4.468 0.272
RESID 19 (W): H 8.781 8.781 7.739 1.042
RESID 20 (L): HA 4.557 4.557 4.933 -0.376
RESID 20 (L): H 8.713 8.713 8.180 0.533
RESID 21 (C): HA 4.097 4.097 5.202 -1.105
RESID 21 (C): H 8.047 8.047 8.723 -0.676
RESID 22 (T): HA 4.434 4.434 4.261 0.173
RESID 22 (T): H 9.382 9.382 8.729 0.653
RESID 23 (P): HA 5.142 5.142 4.704 0.438
RESID 24 (P): HA 3.976 3.976 4.297 -0.321
RESID 25 (I): HA 5.364 5.364 3.791 1.573
RESID 25 (I): H 7.997 7.997 7.804 0.193
RESID 26 (I): HA 4.389 4.389 3.863 0.526
RESID 26 (I): H 7.824 7.824 8.041 -0.217
RESID 27 (G): H 7.701 7.701 7.501 0.200
RESID 28 (F): HA 5.485 5.485 5.464 0.021
RESID 28 (F): H 8.221 8.221 7.826 0.395
RESID 29 (C): HA 4.845 4.845 4.319 0.526
RESID 29 (C): H 8.885 8.885 8.469 0.416
N HA C CA CB H
RESID 3 (A): ----- 0.565 ----- ----- ----- 0.410
RESID 4 (H): ----- -0.615 ----- ----- ----- 0.007
RESID 5 (Y): ----- 0.706 ----- ----- ----- -0.495
RESID 6 (G): ----- ----- ----- ----- ----- 0.871
RESID 7 (K): ----- -0.927 ----- ----- ----- 0.327
RESID 8 (C): ----- 0.620 ----- ----- ----- -0.021
RESID 9 (D): ----- 0.353 ----- ----- ----- 0.631
RESID 10 (G): ----- ----- ----- ----- ----- 0.027
RESID 11 (I): ----- 0.271 ----- ----- ----- 0.380
RESID 12 (I): ----- 0.421 ----- ----- ----- 0.406
RESID 13 (N): ----- -1.102 ----- ----- ----- 1.631
RESID 14 (Q): ----- -0.092 ----- ----- ----- 0.160
RESID 15 (C): ----- 0.356 ----- ----- ----- 0.282
RESID 16 (C): ----- 0.529 ----- ----- ----- 1.411
RESID 17 (D): ----- 0.708 ----- ----- ----- 1.274
RESID 19 (W): ----- 0.272 ----- ----- ----- 1.042
RESID 20 (L): ----- -0.376 ----- ----- ----- 0.533
RESID 21 (C): ----- -1.105 ----- ----- ----- -0.676
RESID 22 (T): ----- 0.173 ----- ----- ----- 0.653
RESID 23 (P): ----- 0.438 ----- ----- ----- -----
RESID 24 (P): ----- -0.321 ----- ----- ----- -----
RESID 25 (I): ----- 1.573 ----- ----- ----- 0.193
RESID 26 (I): ----- 0.526 ----- ----- ----- -0.217
RESID 27 (G): ----- ----- ----- ----- ----- 0.200
RESID 28 (F): ----- 0.021 ----- ----- ----- 0.395
RESID 29 (C): ----- 0.526 ----- ----- ----- 0.416
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.598 ppm Count: 30 Average Difference: -0.182 +/- 0.580 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: 0.679 ppm Count: 25 Average Difference: -0.421 +/- 0.544 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.751 0.410
RESID 2 (I): H 9.119 9.119 8.350 0.769
RESID 3 (A): HA 4.996 4.996 4.254 0.742
RESID 3 (A): H 8.456 8.456 8.094 0.362
RESID 4 (H): HA 3.941 3.941 4.457 -0.516
RESID 4 (H): H 8.397 8.397 8.442 -0.045
RESID 5 (Y): HA 4.819 4.819 3.242 1.577
RESID 5 (Y): H 7.986 7.986 8.132 -0.146
RESID 6 (G): H 8.644 8.644 7.255 1.389
RESID 7 (K): HA 4.259 4.259 5.292 -1.033
RESID 7 (K): H 8.343 8.343 8.025 0.318
RESID 8 (C): HA 4.849 4.849 4.329 0.520
RESID 8 (C): H 8.496 8.496 8.631 -0.135
RESID 9 (D): HA 5.022 5.022 4.687 0.335
RESID 9 (D): H 8.434 8.434 7.840 0.594
RESID 10 (G): H 8.437 8.437 8.446 -0.009
RESID 11 (I): HA 4.132 4.132 3.884 0.248
RESID 11 (I): H 8.348 8.348 8.174 0.174
RESID 12 (I): HA 4.655 4.655 4.187 0.468
RESID 12 (I): H 8.123 8.123 7.708 0.415
RESID 13 (N): HA 3.714 3.714 4.795 -1.081
RESID 13 (N): H 9.607 9.607 8.029 1.578
RESID 14 (Q): HA 4.534 4.534 4.651 -0.117
RESID 14 (Q): H 8.644 8.644 8.567 0.077
RESID 15 (C): HA 4.877 4.877 4.549 0.328
RESID 15 (C): H 8.744 8.744 8.554 0.190
RESID 16 (C): HA 4.621 4.621 4.201 0.420
RESID 16 (C): H 10.077 10.077 8.849 1.228
RESID 17 (D): HA 5.534 5.534 4.941 0.593
RESID 17 (D): H 8.683 8.683 7.938 0.745
RESID 19 (W): HA 4.740 4.740 4.468 0.272
RESID 19 (W): H 8.781 8.781 7.980 0.801
RESID 20 (L): HA 4.557 4.557 4.718 -0.161
RESID 20 (L): H 8.713 8.713 8.625 0.088
RESID 21 (C): HA 4.097 4.097 5.223 -1.126
RESID 21 (C): H 8.047 8.047 8.971 -0.924
RESID 22 (T): HA 4.434 4.434 4.272 0.162
RESID 22 (T): H 9.382 9.382 8.780 0.602
RESID 23 (P): HA 5.142 5.142 4.670 0.472
RESID 24 (P): HA 3.976 3.976 4.279 -0.303
RESID 25 (I): HA 5.364 5.364 3.659 1.705
RESID 25 (I): H 7.997 7.997 7.710 0.287
RESID 26 (I): HA 4.389 4.389 3.690 0.699
RESID 26 (I): H 7.824 7.824 7.847 -0.023
RESID 27 (G): H 7.701 7.701 7.581 0.120
RESID 28 (F): HA 5.485 5.485 5.493 -0.008
RESID 28 (F): H 8.221 8.221 7.826 0.395
RESID 29 (C): HA 4.845 4.845 4.372 0.472
RESID 29 (C): H 8.885 8.885 8.869 0.016
N HA C CA CB H
RESID 3 (A): ----- 0.742 ----- ----- ----- 0.362
RESID 4 (H): ----- -0.516 ----- ----- ----- -0.045
RESID 5 (Y): ----- 1.577 ----- ----- ----- -0.146
RESID 6 (G): ----- ----- ----- ----- ----- 1.389
RESID 7 (K): ----- -1.033 ----- ----- ----- 0.318
RESID 8 (C): ----- 0.520 ----- ----- ----- -0.135
RESID 9 (D): ----- 0.335 ----- ----- ----- 0.594
RESID 10 (G): ----- ----- ----- ----- ----- -0.009
RESID 11 (I): ----- 0.248 ----- ----- ----- 0.174
RESID 12 (I): ----- 0.468 ----- ----- ----- 0.415
RESID 13 (N): ----- -1.081 ----- ----- ----- 1.578
RESID 14 (Q): ----- -0.117 ----- ----- ----- 0.077
RESID 15 (C): ----- 0.328 ----- ----- ----- 0.190
RESID 16 (C): ----- 0.420 ----- ----- ----- 1.228
RESID 17 (D): ----- 0.593 ----- ----- ----- 0.745
RESID 19 (W): ----- 0.272 ----- ----- ----- 0.801
RESID 20 (L): ----- -0.161 ----- ----- ----- 0.088
RESID 21 (C): ----- -1.126 ----- ----- ----- -0.924
RESID 22 (T): ----- 0.162 ----- ----- ----- 0.602
RESID 23 (P): ----- 0.472 ----- ----- ----- -----
RESID 24 (P): ----- -0.303 ----- ----- ----- -----
RESID 25 (I): ----- 1.705 ----- ----- ----- 0.287
RESID 26 (I): ----- 0.699 ----- ----- ----- -0.023
RESID 27 (G): ----- ----- ----- ----- ----- 0.120
RESID 28 (F): ----- -0.008 ----- ----- ----- 0.395
RESID 29 (C): ----- 0.472 ----- ----- ----- 0.016
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.659 ppm Count: 30 Average Difference: -0.219 +/- 0.632 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: 0.635 ppm Count: 25 Average Difference: -0.355 +/- 0.537 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (I): HA 4.161 4.161 3.923 0.238
RESID 2 (I): H 9.119 9.119 8.309 0.810
RESID 3 (A): HA 4.996 4.996 4.238 0.758
RESID 3 (A): H 8.456 8.456 7.981 0.475
RESID 4 (H): HA 3.941 3.941 4.500 -0.559
RESID 4 (H): H 8.397 8.397 8.399 -0.002
RESID 5 (Y): HA 4.819 4.819 3.106 1.713
RESID 5 (Y): H 7.986 7.986 8.337 -0.351
RESID 6 (G): H 8.644 8.644 7.255 1.389
RESID 7 (K): HA 4.259 4.259 5.337 -1.078
RESID 7 (K): H 8.343 8.343 7.992 0.351
RESID 8 (C): HA 4.849 4.849 4.527 0.322
RESID 8 (C): H 8.496 8.496 8.836 -0.340
RESID 9 (D): HA 5.022 5.022 4.489 0.533
RESID 9 (D): H 8.434 8.434 8.036 0.398
RESID 10 (G): H 8.437 8.437 8.442 -0.005
RESID 11 (I): HA 4.132 4.132 3.810 0.322
RESID 11 (I): H 8.348 8.348 8.245 0.103
RESID 12 (I): HA 4.655 4.655 4.170 0.485
RESID 12 (I): H 8.123 8.123 7.814 0.309
RESID 13 (N): HA 3.714 3.714 4.809 -1.095
RESID 13 (N): H 9.607 9.607 8.014 1.593
RESID 14 (Q): HA 4.534 4.534 4.645 -0.111
RESID 14 (Q): H 8.644 8.644 8.497 0.147
RESID 15 (C): HA 4.877 4.877 4.551 0.326
RESID 15 (C): H 8.744 8.744 8.517 0.227
RESID 16 (C): HA 4.621 4.621 4.103 0.518
RESID 16 (C): H 10.077 10.077 8.674 1.403
RESID 17 (D): HA 5.534 5.534 4.872 0.662
RESID 17 (D): H 8.683 8.683 7.523 1.160
RESID 19 (W): HA 4.740 4.740 4.456 0.284
RESID 19 (W): H 8.781 8.781 7.984 0.797
RESID 20 (L): HA 4.557 4.557 4.761 -0.204
RESID 20 (L): H 8.713 8.713 8.432 0.281
RESID 21 (C): HA 4.097 4.097 5.279 -1.182
RESID 21 (C): H 8.047 8.047 8.841 -0.794
RESID 22 (T): HA 4.434 4.434 4.215 0.219
RESID 22 (T): H 9.382 9.382 8.768 0.614
RESID 23 (P): HA 5.142 5.142 4.649 0.493
RESID 24 (P): HA 3.976 3.976 4.268 -0.292
RESID 25 (I): HA 5.364 5.364 3.683 1.681
RESID 25 (I): H 7.997 7.997 7.682 0.315
RESID 26 (I): HA 4.389 4.389 3.676 0.713
RESID 26 (I): H 7.824 7.824 7.833 -0.009
RESID 27 (G): H 7.701 7.701 7.560 0.141
RESID 28 (F): HA 5.485 5.485 5.612 -0.127
RESID 28 (F): H 8.221 8.221 7.915 0.306
RESID 29 (C): HA 4.845 4.845 4.799 0.046
RESID 29 (C): H 8.885 8.885 8.783 0.102
N HA C CA CB H
RESID 3 (A): ----- 0.758 ----- ----- ----- 0.475
RESID 4 (H): ----- -0.559 ----- ----- ----- -0.002
RESID 5 (Y): ----- 1.713 ----- ----- ----- -0.351
RESID 6 (G): ----- ----- ----- ----- ----- 1.389
RESID 7 (K): ----- -1.078 ----- ----- ----- 0.351
RESID 8 (C): ----- 0.322 ----- ----- ----- -0.340
RESID 9 (D): ----- 0.533 ----- ----- ----- 0.398
RESID 10 (G): ----- ----- ----- ----- ----- -0.005
RESID 11 (I): ----- 0.322 ----- ----- ----- 0.103
RESID 12 (I): ----- 0.485 ----- ----- ----- 0.309
RESID 13 (N): ----- -1.095 ----- ----- ----- 1.593
RESID 14 (Q): ----- -0.111 ----- ----- ----- 0.147
RESID 15 (C): ----- 0.326 ----- ----- ----- 0.227
RESID 16 (C): ----- 0.518 ----- ----- ----- 1.403
RESID 17 (D): ----- 0.662 ----- ----- ----- 1.160
RESID 19 (W): ----- 0.284 ----- ----- ----- 0.797
RESID 20 (L): ----- -0.204 ----- ----- ----- 0.281
RESID 21 (C): ----- -1.182 ----- ----- ----- -0.794
RESID 22 (T): ----- 0.219 ----- ----- ----- 0.614
RESID 23 (P): ----- 0.493 ----- ----- ----- -----
RESID 24 (P): ----- -0.292 ----- ----- ----- -----
RESID 25 (I): ----- 1.681 ----- ----- ----- 0.315
RESID 26 (I): ----- 0.713 ----- ----- ----- -0.009
RESID 27 (G): ----- ----- ----- ----- ----- 0.141
RESID 28 (F): ----- -0.127 ----- ----- ----- 0.306
RESID 29 (C): ----- 0.046 ----- ----- ----- 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: 0.680 ppm Count: 30 Average Difference: -0.210 +/- 0.658 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: 0.673 ppm Count: 25 Average Difference: -0.377 +/- 0.569 ppm