For BMRB entry 19304:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.833 -0.360
RESID 2 (L): H 7.751 7.751 8.048 -0.297
RESID 3 (P): HA 5.017 5.017 4.641 0.376
RESID 4 (V): HA 5.339 5.339 4.441 0.898
RESID 4 (V): H 7.944 7.944 7.948 -0.004
RESID 5 (C): HA 4.304 4.304 4.828 -0.524
RESID 5 (C): H 8.036 8.036 7.874 0.162
RESID 6 (G): H 8.064 8.064 8.484 -0.420
RESID 7 (E): HA 4.674 4.674 4.669 0.005
RESID 7 (E): H 6.963 6.963 8.123 -1.160
RESID 8 (T): HA 4.502 4.502 5.063 -0.561
RESID 8 (T): H 8.467 8.467 8.299 0.168
RESID 9 (C): HA 4.932 4.932 4.745 0.187
RESID 9 (C): H 8.310 8.310 8.966 -0.656
RESID 10 (T): HA 4.053 4.053 4.451 -0.398
RESID 10 (T): H 8.327 8.327 8.264 0.063
RESID 11 (L): HA 4.455 4.455 4.338 0.117
RESID 11 (L): H 8.457 8.457 7.971 0.486
RESID 12 (G): H 8.086 8.086 7.888 0.198
RESID 13 (T): HA 4.482 4.482 4.574 -0.092
RESID 13 (T): H 7.611 7.611 8.160 -0.549
RESID 14 (C): HA 4.504 4.504 4.703 -0.199
RESID 14 (C): H 8.478 8.478 8.914 -0.436
RESID 15 (Y): HA 4.374 4.374 4.428 -0.054
RESID 15 (Y): H 8.986 8.986 8.748 0.238
RESID 16 (T): HA 4.072 4.072 4.082 -0.010
RESID 16 (T): H 8.288 8.288 7.602 0.686
RESID 17 (Q): HA 3.899 3.899 4.273 -0.374
RESID 17 (Q): H 8.675 8.675 8.455 0.220
RESID 18 (G): H 8.779 8.779 8.647 0.132
RESID 19 (C): HA 5.012 5.012 4.660 0.352
RESID 19 (C): H 7.633 7.633 7.851 -0.218
RESID 20 (T): HA 4.425 4.425 4.647 -0.222
RESID 20 (T): H 9.326 9.326 8.633 0.693
RESID 21 (C): HA 4.374 4.374 4.390 -0.016
RESID 21 (C): H 8.981 8.981 9.073 -0.092
RESID 22 (S): HA 4.663 4.663 4.757 -0.094
RESID 22 (S): H 8.830 8.830 8.413 0.417
RESID 23 (W): HA 3.977 3.977 4.430 -0.453
RESID 23 (W): H 8.212 8.212 8.185 0.027
RESID 24 (P): HA 3.403 3.403 2.737 0.666
RESID 25 (I): HA 4.133 4.133 5.046 -0.913
RESID 25 (I): H 8.253 8.253 7.505 0.748
RESID 26 (C): HA 4.804 4.804 5.142 -0.338
RESID 26 (C): H 7.615 7.615 8.377 -0.761
RESID 27 (K): HA 4.897 4.897 5.124 -0.227
RESID 27 (K): H 9.163 9.163 9.004 0.159
RESID 28 (R): HA 4.677 4.677 4.868 -0.191
RESID 28 (R): H 8.661 8.661 8.805 -0.144
N HA C CA CB H
RESID 3 (P): ----- 0.376 ----- ----- ----- -----
RESID 4 (V): ----- 0.898 ----- ----- ----- -0.004
RESID 5 (C): ----- -0.524 ----- ----- ----- 0.162
RESID 6 (G): ----- ----- ----- ----- ----- -0.420
RESID 7 (E): ----- 0.005 ----- ----- ----- -1.160
RESID 8 (T): ----- -0.561 ----- ----- ----- 0.168
RESID 9 (C): ----- 0.187 ----- ----- ----- -0.656
RESID 10 (T): ----- -0.398 ----- ----- ----- 0.063
RESID 11 (L): ----- 0.117 ----- ----- ----- 0.486
RESID 12 (G): ----- ----- ----- ----- ----- 0.198
RESID 13 (T): ----- -0.092 ----- ----- ----- -0.549
RESID 14 (C): ----- -0.199 ----- ----- ----- -0.436
RESID 15 (Y): ----- -0.054 ----- ----- ----- 0.238
RESID 16 (T): ----- -0.010 ----- ----- ----- 0.686
RESID 17 (Q): ----- -0.374 ----- ----- ----- 0.220
RESID 18 (G): ----- ----- ----- ----- ----- 0.132
RESID 19 (C): ----- 0.352 ----- ----- ----- -0.218
RESID 20 (T): ----- -0.222 ----- ----- ----- 0.693
RESID 21 (C): ----- -0.016 ----- ----- ----- -0.092
RESID 22 (S): ----- -0.094 ----- ----- ----- 0.417
RESID 23 (W): ----- -0.453 ----- ----- ----- 0.027
RESID 24 (P): ----- 0.666 ----- ----- ----- -----
RESID 25 (I): ----- -0.913 ----- ----- ----- 0.748
RESID 26 (C): ----- -0.338 ----- ----- ----- -0.761
RESID 27 (K): ----- -0.227 ----- ----- ----- 0.159
RESID 28 (R): ----- -0.191 ----- ----- ----- -0.144
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 30 Average Difference: 0.064 +/- 0.378 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: 0.463 ppm Count: 25 Average Difference: 0.014 +/- 0.472 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.810 -0.337
RESID 2 (L): H 7.751 7.751 8.056 -0.305
RESID 3 (P): HA 5.017 5.017 4.494 0.523
RESID 4 (V): HA 5.339 5.339 4.140 1.199
RESID 4 (V): H 7.944 7.944 8.246 -0.302
RESID 5 (C): HA 4.304 4.304 4.591 -0.287
RESID 5 (C): H 8.036 8.036 8.350 -0.314
RESID 6 (G): H 8.064 8.064 8.342 -0.278
RESID 7 (E): HA 4.674 4.674 4.596 0.078
RESID 7 (E): H 6.963 6.963 8.098 -1.135
RESID 8 (T): HA 4.502 4.502 4.727 -0.225
RESID 8 (T): H 8.467 8.467 8.429 0.038
RESID 9 (C): HA 4.932 4.932 4.723 0.209
RESID 9 (C): H 8.310 8.310 9.030 -0.720
RESID 10 (T): HA 4.053 4.053 4.491 -0.438
RESID 10 (T): H 8.327 8.327 8.332 -0.005
RESID 11 (L): HA 4.455 4.455 4.247 0.208
RESID 11 (L): H 8.457 8.457 7.971 0.486
RESID 12 (G): H 8.086 8.086 8.118 -0.032
RESID 13 (T): HA 4.482 4.482 4.519 -0.037
RESID 13 (T): H 7.611 7.611 7.436 0.175
RESID 14 (C): HA 4.504 4.504 4.488 0.016
RESID 14 (C): H 8.478 8.478 8.774 -0.296
RESID 15 (Y): HA 4.374 4.374 4.316 0.058
RESID 15 (Y): H 8.986 8.986 8.481 0.505
RESID 16 (T): HA 4.072 4.072 4.133 -0.061
RESID 16 (T): H 8.288 8.288 7.412 0.876
RESID 17 (Q): HA 3.899 3.899 4.366 -0.467
RESID 17 (Q): H 8.675 8.675 8.466 0.209
RESID 18 (G): H 8.779 8.779 8.698 0.081
RESID 19 (C): HA 5.012 5.012 4.574 0.438
RESID 19 (C): H 7.633 7.633 8.016 -0.383
RESID 20 (T): HA 4.425 4.425 4.592 -0.167
RESID 20 (T): H 9.326 9.326 8.976 0.350
RESID 21 (C): HA 4.374 4.374 4.252 0.122
RESID 21 (C): H 8.981 8.981 9.169 -0.188
RESID 22 (S): HA 4.663 4.663 4.728 -0.065
RESID 22 (S): H 8.830 8.830 8.465 0.365
RESID 23 (W): HA 3.977 3.977 4.470 -0.493
RESID 23 (W): H 8.212 8.212 7.606 0.606
RESID 24 (P): HA 3.403 3.403 2.699 0.704
RESID 25 (I): HA 4.133 4.133 4.709 -0.576
RESID 25 (I): H 8.253 8.253 7.333 0.920
RESID 26 (C): HA 4.804 4.804 4.861 -0.057
RESID 26 (C): H 7.615 7.615 8.226 -0.611
RESID 27 (K): HA 4.897 4.897 4.651 0.246
RESID 27 (K): H 9.163 9.163 8.841 0.322
RESID 28 (R): HA 4.677 4.677 4.712 -0.035
RESID 28 (R): H 8.661 8.661 8.700 -0.039
N HA C CA CB H
RESID 3 (P): ----- 0.523 ----- ----- ----- -----
RESID 4 (V): ----- 1.199 ----- ----- ----- -0.302
RESID 5 (C): ----- -0.287 ----- ----- ----- -0.314
RESID 6 (G): ----- ----- ----- ----- ----- -0.278
RESID 7 (E): ----- 0.078 ----- ----- ----- -1.135
RESID 8 (T): ----- -0.225 ----- ----- ----- 0.038
RESID 9 (C): ----- 0.209 ----- ----- ----- -0.720
RESID 10 (T): ----- -0.438 ----- ----- ----- -0.005
RESID 11 (L): ----- 0.208 ----- ----- ----- 0.486
RESID 12 (G): ----- ----- ----- ----- ----- -0.032
RESID 13 (T): ----- -0.037 ----- ----- ----- 0.175
RESID 14 (C): ----- 0.016 ----- ----- ----- -0.296
RESID 15 (Y): ----- 0.058 ----- ----- ----- 0.505
RESID 16 (T): ----- -0.061 ----- ----- ----- 0.876
RESID 17 (Q): ----- -0.467 ----- ----- ----- 0.209
RESID 18 (G): ----- ----- ----- ----- ----- 0.081
RESID 19 (C): ----- 0.438 ----- ----- ----- -0.383
RESID 20 (T): ----- -0.167 ----- ----- ----- 0.350
RESID 21 (C): ----- 0.122 ----- ----- ----- -0.188
RESID 22 (S): ----- -0.065 ----- ----- ----- 0.365
RESID 23 (W): ----- -0.493 ----- ----- ----- 0.606
RESID 24 (P): ----- 0.704 ----- ----- ----- -----
RESID 25 (I): ----- -0.576 ----- ----- ----- 0.920
RESID 26 (C): ----- -0.057 ----- ----- ----- -0.611
RESID 27 (K): ----- 0.246 ----- ----- ----- 0.322
RESID 28 (R): ----- -0.035 ----- ----- ----- -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: 0.376 ppm Count: 30 Average Difference: -0.056 +/- 0.379 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: 0.479 ppm Count: 25 Average Difference: -0.013 +/- 0.488 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.791 -0.318
RESID 2 (L): H 7.751 7.751 8.197 -0.446
RESID 3 (P): HA 5.017 5.017 4.468 0.549
RESID 4 (V): HA 5.339 5.339 4.266 1.073
RESID 4 (V): H 7.944 7.944 8.174 -0.230
RESID 5 (C): HA 4.304 4.304 4.622 -0.318
RESID 5 (C): H 8.036 8.036 7.929 0.107
RESID 6 (G): H 8.064 8.064 8.248 -0.184
RESID 7 (E): HA 4.674 4.674 4.623 0.051
RESID 7 (E): H 6.963 6.963 8.087 -1.124
RESID 8 (T): HA 4.502 4.502 4.974 -0.472
RESID 8 (T): H 8.467 8.467 8.278 0.189
RESID 9 (C): HA 4.932 4.932 4.634 0.298
RESID 9 (C): H 8.310 8.310 8.937 -0.627
RESID 10 (T): HA 4.053 4.053 4.491 -0.438
RESID 10 (T): H 8.327 8.327 8.263 0.064
RESID 11 (L): HA 4.455 4.455 4.174 0.281
RESID 11 (L): H 8.457 8.457 7.945 0.512
RESID 12 (G): H 8.086 8.086 8.079 0.007
RESID 13 (T): HA 4.482 4.482 4.319 0.163
RESID 13 (T): H 7.611 7.611 7.366 0.245
RESID 14 (C): HA 4.504 4.504 4.506 -0.002
RESID 14 (C): H 8.478 8.478 8.705 -0.227
RESID 15 (Y): HA 4.374 4.374 4.430 -0.056
RESID 15 (Y): H 8.986 8.986 8.567 0.419
RESID 16 (T): HA 4.072 4.072 4.110 -0.038
RESID 16 (T): H 8.288 8.288 7.469 0.819
RESID 17 (Q): HA 3.899 3.899 4.338 -0.439
RESID 17 (Q): H 8.675 8.675 8.574 0.101
RESID 18 (G): H 8.779 8.779 8.729 0.050
RESID 19 (C): HA 5.012 5.012 4.657 0.355
RESID 19 (C): H 7.633 7.633 7.824 -0.191
RESID 20 (T): HA 4.425 4.425 4.617 -0.192
RESID 20 (T): H 9.326 9.326 8.575 0.751
RESID 21 (C): HA 4.374 4.374 4.259 0.115
RESID 21 (C): H 8.981 8.981 9.111 -0.130
RESID 22 (S): HA 4.663 4.663 4.700 -0.037
RESID 22 (S): H 8.830 8.830 8.503 0.327
RESID 23 (W): HA 3.977 3.977 4.489 -0.512
RESID 23 (W): H 8.212 8.212 7.676 0.536
RESID 24 (P): HA 3.403 3.403 2.671 0.732
RESID 25 (I): HA 4.133 4.133 4.817 -0.684
RESID 25 (I): H 8.253 8.253 7.379 0.874
RESID 26 (C): HA 4.804 4.804 4.973 -0.169
RESID 26 (C): H 7.615 7.615 8.220 -0.605
RESID 27 (K): HA 4.897 4.897 5.123 -0.226
RESID 27 (K): H 9.163 9.163 9.122 0.041
RESID 28 (R): HA 4.677 4.677 5.061 -0.384
RESID 28 (R): H 8.661 8.661 8.690 -0.029
N HA C CA CB H
RESID 3 (P): ----- 0.549 ----- ----- ----- -----
RESID 4 (V): ----- 1.073 ----- ----- ----- -0.230
RESID 5 (C): ----- -0.318 ----- ----- ----- 0.107
RESID 6 (G): ----- ----- ----- ----- ----- -0.184
RESID 7 (E): ----- 0.051 ----- ----- ----- -1.124
RESID 8 (T): ----- -0.472 ----- ----- ----- 0.189
RESID 9 (C): ----- 0.298 ----- ----- ----- -0.627
RESID 10 (T): ----- -0.438 ----- ----- ----- 0.064
RESID 11 (L): ----- 0.281 ----- ----- ----- 0.512
RESID 12 (G): ----- ----- ----- ----- ----- 0.007
RESID 13 (T): ----- 0.163 ----- ----- ----- 0.245
RESID 14 (C): ----- -0.002 ----- ----- ----- -0.227
RESID 15 (Y): ----- -0.056 ----- ----- ----- 0.419
RESID 16 (T): ----- -0.038 ----- ----- ----- 0.819
RESID 17 (Q): ----- -0.439 ----- ----- ----- 0.101
RESID 18 (G): ----- ----- ----- ----- ----- 0.050
RESID 19 (C): ----- 0.355 ----- ----- ----- -0.191
RESID 20 (T): ----- -0.192 ----- ----- ----- 0.751
RESID 21 (C): ----- 0.115 ----- ----- ----- -0.130
RESID 22 (S): ----- -0.037 ----- ----- ----- 0.327
RESID 23 (W): ----- -0.512 ----- ----- ----- 0.536
RESID 24 (P): ----- 0.732 ----- ----- ----- -----
RESID 25 (I): ----- -0.684 ----- ----- ----- 0.874
RESID 26 (C): ----- -0.169 ----- ----- ----- -0.605
RESID 27 (K): ----- -0.226 ----- ----- ----- 0.041
RESID 28 (R): ----- -0.384 ----- ----- ----- -0.029
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: 30 Average Difference: -0.021 +/- 0.398 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: 0.463 ppm Count: 25 Average Difference: -0.050 +/- 0.470 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.798 -0.325
RESID 2 (L): H 7.751 7.751 8.045 -0.294
RESID 3 (P): HA 5.017 5.017 4.488 0.529
RESID 4 (V): HA 5.339 5.339 4.184 1.155
RESID 4 (V): H 7.944 7.944 8.138 -0.194
RESID 5 (C): HA 4.304 4.304 4.851 -0.547
RESID 5 (C): H 8.036 8.036 8.640 -0.604
RESID 6 (G): H 8.064 8.064 8.453 -0.389
RESID 7 (E): HA 4.674 4.674 4.736 -0.062
RESID 7 (E): H 6.963 6.963 8.143 -1.180
RESID 8 (T): HA 4.502 4.502 4.941 -0.439
RESID 8 (T): H 8.467 8.467 8.166 0.301
RESID 9 (C): HA 4.932 4.932 4.778 0.154
RESID 9 (C): H 8.310 8.310 9.038 -0.728
RESID 10 (T): HA 4.053 4.053 4.463 -0.410
RESID 10 (T): H 8.327 8.327 8.344 -0.017
RESID 11 (L): HA 4.455 4.455 4.274 0.181
RESID 11 (L): H 8.457 8.457 8.087 0.370
RESID 12 (G): H 8.086 8.086 8.244 -0.158
RESID 13 (T): HA 4.482 4.482 4.409 0.073
RESID 13 (T): H 7.611 7.611 7.523 0.088
RESID 14 (C): HA 4.504 4.504 4.633 -0.129
RESID 14 (C): H 8.478 8.478 8.751 -0.273
RESID 15 (Y): HA 4.374 4.374 4.279 0.095
RESID 15 (Y): H 8.986 8.986 8.463 0.523
RESID 16 (T): HA 4.072 4.072 4.133 -0.061
RESID 16 (T): H 8.288 8.288 7.642 0.646
RESID 17 (Q): HA 3.899 3.899 4.333 -0.434
RESID 17 (Q): H 8.675 8.675 8.544 0.131
RESID 18 (G): H 8.779 8.779 8.841 -0.062
RESID 19 (C): HA 5.012 5.012 4.564 0.448
RESID 19 (C): H 7.633 7.633 7.900 -0.267
RESID 20 (T): HA 4.425 4.425 4.522 -0.097
RESID 20 (T): H 9.326 9.326 8.914 0.412
RESID 21 (C): HA 4.374 4.374 4.184 0.190
RESID 21 (C): H 8.981 8.981 9.142 -0.161
RESID 22 (S): HA 4.663 4.663 4.719 -0.056
RESID 22 (S): H 8.830 8.830 8.455 0.375
RESID 23 (W): HA 3.977 3.977 4.496 -0.519
RESID 23 (W): H 8.212 8.212 7.966 0.246
RESID 24 (P): HA 3.403 3.403 2.691 0.712
RESID 25 (I): HA 4.133 4.133 4.909 -0.776
RESID 25 (I): H 8.253 8.253 7.337 0.916
RESID 26 (C): HA 4.804 4.804 5.034 -0.230
RESID 26 (C): H 7.615 7.615 8.563 -0.948
RESID 27 (K): HA 4.897 4.897 4.664 0.233
RESID 27 (K): H 9.163 9.163 8.823 0.340
RESID 28 (R): HA 4.677 4.677 4.793 -0.116
RESID 28 (R): H 8.661 8.661 8.582 0.079
N HA C CA CB H
RESID 3 (P): ----- 0.529 ----- ----- ----- -----
RESID 4 (V): ----- 1.155 ----- ----- ----- -0.194
RESID 5 (C): ----- -0.547 ----- ----- ----- -0.604
RESID 6 (G): ----- ----- ----- ----- ----- -0.389
RESID 7 (E): ----- -0.062 ----- ----- ----- -1.180
RESID 8 (T): ----- -0.439 ----- ----- ----- 0.301
RESID 9 (C): ----- 0.154 ----- ----- ----- -0.728
RESID 10 (T): ----- -0.410 ----- ----- ----- -0.017
RESID 11 (L): ----- 0.181 ----- ----- ----- 0.370
RESID 12 (G): ----- ----- ----- ----- ----- -0.158
RESID 13 (T): ----- 0.073 ----- ----- ----- 0.088
RESID 14 (C): ----- -0.129 ----- ----- ----- -0.273
RESID 15 (Y): ----- 0.095 ----- ----- ----- 0.523
RESID 16 (T): ----- -0.061 ----- ----- ----- 0.646
RESID 17 (Q): ----- -0.434 ----- ----- ----- 0.131
RESID 18 (G): ----- ----- ----- ----- ----- -0.062
RESID 19 (C): ----- 0.448 ----- ----- ----- -0.267
RESID 20 (T): ----- -0.097 ----- ----- ----- 0.412
RESID 21 (C): ----- 0.190 ----- ----- ----- -0.161
RESID 22 (S): ----- -0.056 ----- ----- ----- 0.375
RESID 23 (W): ----- -0.519 ----- ----- ----- 0.246
RESID 24 (P): ----- 0.712 ----- ----- ----- -----
RESID 25 (I): ----- -0.776 ----- ----- ----- 0.916
RESID 26 (C): ----- -0.230 ----- ----- ----- -0.948
RESID 27 (K): ----- 0.233 ----- ----- ----- 0.340
RESID 28 (R): ----- -0.116 ----- ----- ----- 0.079
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 30 Average Difference: -0.021 +/- 0.411 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 25 Average Difference: 0.034 +/- 0.496 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.847 -0.374
RESID 2 (L): H 7.751 7.751 7.829 -0.078
RESID 3 (P): HA 5.017 5.017 4.460 0.557
RESID 4 (V): HA 5.339 5.339 4.445 0.894
RESID 4 (V): H 7.944 7.944 7.931 0.013
RESID 5 (C): HA 4.304 4.304 4.656 -0.352
RESID 5 (C): H 8.036 8.036 8.001 0.035
RESID 6 (G): H 8.064 8.064 8.489 -0.425
RESID 7 (E): HA 4.674 4.674 4.691 -0.017
RESID 7 (E): H 6.963 6.963 8.062 -1.099
RESID 8 (T): HA 4.502 4.502 5.025 -0.523
RESID 8 (T): H 8.467 8.467 8.340 0.127
RESID 9 (C): HA 4.932 4.932 4.823 0.109
RESID 9 (C): H 8.310 8.310 9.045 -0.735
RESID 10 (T): HA 4.053 4.053 4.556 -0.503
RESID 10 (T): H 8.327 8.327 8.242 0.085
RESID 11 (L): HA 4.455 4.455 4.321 0.134
RESID 11 (L): H 8.457 8.457 7.978 0.479
RESID 12 (G): H 8.086 8.086 7.631 0.455
RESID 13 (T): HA 4.482 4.482 4.575 -0.093
RESID 13 (T): H 7.611 7.611 8.119 -0.508
RESID 14 (C): HA 4.504 4.504 4.703 -0.199
RESID 14 (C): H 8.478 8.478 8.912 -0.434
RESID 15 (Y): HA 4.374 4.374 4.436 -0.062
RESID 15 (Y): H 8.986 8.986 8.854 0.132
RESID 16 (T): HA 4.072 4.072 4.154 -0.082
RESID 16 (T): H 8.288 8.288 7.755 0.533
RESID 17 (Q): HA 3.899 3.899 4.273 -0.374
RESID 17 (Q): H 8.675 8.675 8.543 0.132
RESID 18 (G): H 8.779 8.779 8.893 -0.114
RESID 19 (C): HA 5.012 5.012 4.629 0.383
RESID 19 (C): H 7.633 7.633 7.669 -0.036
RESID 20 (T): HA 4.425 4.425 4.622 -0.197
RESID 20 (T): H 9.326 9.326 8.695 0.631
RESID 21 (C): HA 4.374 4.374 4.306 0.068
RESID 21 (C): H 8.981 8.981 9.063 -0.082
RESID 22 (S): HA 4.663 4.663 4.680 -0.017
RESID 22 (S): H 8.830 8.830 8.503 0.327
RESID 23 (W): HA 3.977 3.977 4.469 -0.492
RESID 23 (W): H 8.212 8.212 8.237 -0.025
RESID 24 (P): HA 3.403 3.403 2.735 0.668
RESID 25 (I): HA 4.133 4.133 4.848 -0.715
RESID 25 (I): H 8.253 8.253 7.438 0.815
RESID 26 (C): HA 4.804 4.804 5.062 -0.258
RESID 26 (C): H 7.615 7.615 8.542 -0.927
RESID 27 (K): HA 4.897 4.897 4.745 0.152
RESID 27 (K): H 9.163 9.163 8.741 0.422
RESID 28 (R): HA 4.677 4.677 4.599 0.078
RESID 28 (R): H 8.661 8.661 8.642 0.019
N HA C CA CB H
RESID 3 (P): ----- 0.557 ----- ----- ----- -----
RESID 4 (V): ----- 0.894 ----- ----- ----- 0.013
RESID 5 (C): ----- -0.352 ----- ----- ----- 0.035
RESID 6 (G): ----- ----- ----- ----- ----- -0.425
RESID 7 (E): ----- -0.017 ----- ----- ----- -1.099
RESID 8 (T): ----- -0.523 ----- ----- ----- 0.127
RESID 9 (C): ----- 0.109 ----- ----- ----- -0.735
RESID 10 (T): ----- -0.503 ----- ----- ----- 0.085
RESID 11 (L): ----- 0.134 ----- ----- ----- 0.479
RESID 12 (G): ----- ----- ----- ----- ----- 0.455
RESID 13 (T): ----- -0.093 ----- ----- ----- -0.508
RESID 14 (C): ----- -0.199 ----- ----- ----- -0.434
RESID 15 (Y): ----- -0.062 ----- ----- ----- 0.132
RESID 16 (T): ----- -0.082 ----- ----- ----- 0.533
RESID 17 (Q): ----- -0.374 ----- ----- ----- 0.132
RESID 18 (G): ----- ----- ----- ----- ----- -0.114
RESID 19 (C): ----- 0.383 ----- ----- ----- -0.036
RESID 20 (T): ----- -0.197 ----- ----- ----- 0.631
RESID 21 (C): ----- 0.068 ----- ----- ----- -0.082
RESID 22 (S): ----- -0.017 ----- ----- ----- 0.327
RESID 23 (W): ----- -0.492 ----- ----- ----- -0.025
RESID 24 (P): ----- 0.668 ----- ----- ----- -----
RESID 25 (I): ----- -0.715 ----- ----- ----- 0.815
RESID 26 (C): ----- -0.258 ----- ----- ----- -0.927
RESID 27 (K): ----- 0.152 ----- ----- ----- 0.422
RESID 28 (R): ----- 0.078 ----- ----- ----- 0.019
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 30 Average Difference: 0.025 +/- 0.365 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: 0.464 ppm Count: 25 Average Difference: 0.010 +/- 0.474 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.783 -0.310
RESID 2 (L): H 7.751 7.751 7.555 0.196
RESID 3 (P): HA 5.017 5.017 4.449 0.568
RESID 4 (V): HA 5.339 5.339 4.216 1.123
RESID 4 (V): H 7.944 7.944 8.349 -0.405
RESID 5 (C): HA 4.304 4.304 4.642 -0.338
RESID 5 (C): H 8.036 8.036 8.156 -0.120
RESID 6 (G): H 8.064 8.064 8.595 -0.531
RESID 7 (E): HA 4.674 4.674 4.755 -0.081
RESID 7 (E): H 6.963 6.963 8.246 -1.283
RESID 8 (T): HA 4.502 4.502 5.013 -0.511
RESID 8 (T): H 8.467 8.467 8.283 0.184
RESID 9 (C): HA 4.932 4.932 4.777 0.155
RESID 9 (C): H 8.310 8.310 9.103 -0.793
RESID 10 (T): HA 4.053 4.053 4.544 -0.491
RESID 10 (T): H 8.327 8.327 8.206 0.121
RESID 11 (L): HA 4.455 4.455 4.301 0.154
RESID 11 (L): H 8.457 8.457 7.995 0.462
RESID 12 (G): H 8.086 8.086 7.911 0.175
RESID 13 (T): HA 4.482 4.482 4.575 -0.093
RESID 13 (T): H 7.611 7.611 8.149 -0.538
RESID 14 (C): HA 4.504 4.504 4.725 -0.221
RESID 14 (C): H 8.478 8.478 8.924 -0.446
RESID 15 (Y): HA 4.374 4.374 4.419 -0.045
RESID 15 (Y): H 8.986 8.986 9.012 -0.026
RESID 16 (T): HA 4.072 4.072 4.164 -0.092
RESID 16 (T): H 8.288 8.288 7.684 0.604
RESID 17 (Q): HA 3.899 3.899 4.314 -0.415
RESID 17 (Q): H 8.675 8.675 8.388 0.287
RESID 18 (G): H 8.779 8.779 8.769 0.010
RESID 19 (C): HA 5.012 5.012 4.649 0.363
RESID 19 (C): H 7.633 7.633 7.691 -0.058
RESID 20 (T): HA 4.425 4.425 4.584 -0.159
RESID 20 (T): H 9.326 9.326 8.390 0.936
RESID 21 (C): HA 4.374 4.374 4.326 0.048
RESID 21 (C): H 8.981 8.981 9.049 -0.068
RESID 22 (S): HA 4.663 4.663 4.763 -0.100
RESID 22 (S): H 8.830 8.830 8.476 0.354
RESID 23 (W): HA 3.977 3.977 4.501 -0.524
RESID 23 (W): H 8.212 8.212 7.756 0.456
RESID 24 (P): HA 3.403 3.403 2.736 0.667
RESID 25 (I): HA 4.133 4.133 4.914 -0.781
RESID 25 (I): H 8.253 8.253 7.338 0.915
RESID 26 (C): HA 4.804 4.804 5.043 -0.239
RESID 26 (C): H 7.615 7.615 8.563 -0.948
RESID 27 (K): HA 4.897 4.897 4.742 0.155
RESID 27 (K): H 9.163 9.163 8.919 0.243
RESID 28 (R): HA 4.677 4.677 4.558 0.119
RESID 28 (R): H 8.661 8.661 8.599 0.062
N HA C CA CB H
RESID 3 (P): ----- 0.568 ----- ----- ----- -----
RESID 4 (V): ----- 1.123 ----- ----- ----- -0.405
RESID 5 (C): ----- -0.338 ----- ----- ----- -0.120
RESID 6 (G): ----- ----- ----- ----- ----- -0.531
RESID 7 (E): ----- -0.081 ----- ----- ----- -1.283
RESID 8 (T): ----- -0.511 ----- ----- ----- 0.184
RESID 9 (C): ----- 0.155 ----- ----- ----- -0.793
RESID 10 (T): ----- -0.491 ----- ----- ----- 0.121
RESID 11 (L): ----- 0.154 ----- ----- ----- 0.462
RESID 12 (G): ----- ----- ----- ----- ----- 0.175
RESID 13 (T): ----- -0.093 ----- ----- ----- -0.538
RESID 14 (C): ----- -0.221 ----- ----- ----- -0.446
RESID 15 (Y): ----- -0.045 ----- ----- ----- -0.026
RESID 16 (T): ----- -0.092 ----- ----- ----- 0.604
RESID 17 (Q): ----- -0.415 ----- ----- ----- 0.287
RESID 18 (G): ----- ----- ----- ----- ----- 0.010
RESID 19 (C): ----- 0.363 ----- ----- ----- -0.058
RESID 20 (T): ----- -0.159 ----- ----- ----- 0.936
RESID 21 (C): ----- 0.048 ----- ----- ----- -0.068
RESID 22 (S): ----- -0.100 ----- ----- ----- 0.354
RESID 23 (W): ----- -0.524 ----- ----- ----- 0.456
RESID 24 (P): ----- 0.667 ----- ----- ----- -----
RESID 25 (I): ----- -0.781 ----- ----- ----- 0.915
RESID 26 (C): ----- -0.239 ----- ----- ----- -0.948
RESID 27 (K): ----- 0.155 ----- ----- ----- 0.243
RESID 28 (R): ----- 0.119 ----- ----- ----- 0.062
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 30 Average Difference: 0.015 +/- 0.393 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: 0.530 ppm Count: 25 Average Difference: 0.008 +/- 0.541 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.653 -0.180
RESID 2 (L): H 7.751 7.751 7.789 -0.038
RESID 3 (P): HA 5.017 5.017 4.539 0.478
RESID 4 (V): HA 5.339 5.339 4.431 0.908
RESID 4 (V): H 7.944 7.944 7.875 0.069
RESID 5 (C): HA 4.304 4.304 4.677 -0.373
RESID 5 (C): H 8.036 8.036 8.019 0.017
RESID 6 (G): H 8.064 8.064 8.446 -0.382
RESID 7 (E): HA 4.674 4.674 4.740 -0.066
RESID 7 (E): H 6.963 6.963 8.085 -1.122
RESID 8 (T): HA 4.502 4.502 4.699 -0.197
RESID 8 (T): H 8.467 8.467 8.176 0.291
RESID 9 (C): HA 4.932 4.932 4.564 0.368
RESID 9 (C): H 8.310 8.310 9.011 -0.702
RESID 10 (T): HA 4.053 4.053 4.409 -0.356
RESID 10 (T): H 8.327 8.327 7.751 0.576
RESID 11 (L): HA 4.455 4.455 4.255 0.200
RESID 11 (L): H 8.457 8.457 8.018 0.439
RESID 12 (G): H 8.086 8.086 8.029 0.057
RESID 13 (T): HA 4.482 4.482 4.464 0.018
RESID 13 (T): H 7.611 7.611 7.524 0.087
RESID 14 (C): HA 4.504 4.504 4.497 0.007
RESID 14 (C): H 8.478 8.478 8.641 -0.163
RESID 15 (Y): HA 4.374 4.374 4.382 -0.008
RESID 15 (Y): H 8.986 8.986 8.306 0.680
RESID 16 (T): HA 4.072 4.072 4.136 -0.064
RESID 16 (T): H 8.288 8.288 7.568 0.720
RESID 17 (Q): HA 3.899 3.899 4.270 -0.371
RESID 17 (Q): H 8.675 8.675 8.663 0.012
RESID 18 (G): H 8.779 8.779 7.707 1.072
RESID 19 (C): HA 5.012 5.012 4.619 0.393
RESID 19 (C): H 7.633 7.633 8.099 -0.466
RESID 20 (T): HA 4.425 4.425 4.536 -0.111
RESID 20 (T): H 9.326 9.326 8.537 0.789
RESID 21 (C): HA 4.374 4.374 4.331 0.043
RESID 21 (C): H 8.981 8.981 9.053 -0.072
RESID 22 (S): HA 4.663 4.663 4.738 -0.075
RESID 22 (S): H 8.830 8.830 8.447 0.383
RESID 23 (W): HA 3.977 3.977 4.465 -0.488
RESID 23 (W): H 8.212 8.212 8.211 0.001
RESID 24 (P): HA 3.403 3.403 2.729 0.674
RESID 25 (I): HA 4.133 4.133 4.984 -0.851
RESID 25 (I): H 8.253 8.253 7.409 0.844
RESID 26 (C): HA 4.804 4.804 5.125 -0.321
RESID 26 (C): H 7.615 7.615 8.200 -0.585
RESID 27 (K): HA 4.897 4.897 4.871 0.026
RESID 27 (K): H 9.163 9.163 8.924 0.239
RESID 28 (R): HA 4.677 4.677 4.695 -0.018
RESID 28 (R): H 8.661 8.661 8.266 0.395
N HA C CA CB H
RESID 3 (P): ----- 0.478 ----- ----- ----- -----
RESID 4 (V): ----- 0.908 ----- ----- ----- 0.069
RESID 5 (C): ----- -0.373 ----- ----- ----- 0.017
RESID 6 (G): ----- ----- ----- ----- ----- -0.382
RESID 7 (E): ----- -0.066 ----- ----- ----- -1.122
RESID 8 (T): ----- -0.197 ----- ----- ----- 0.291
RESID 9 (C): ----- 0.368 ----- ----- ----- -0.702
RESID 10 (T): ----- -0.356 ----- ----- ----- 0.576
RESID 11 (L): ----- 0.200 ----- ----- ----- 0.439
RESID 12 (G): ----- ----- ----- ----- ----- 0.057
RESID 13 (T): ----- 0.018 ----- ----- ----- 0.087
RESID 14 (C): ----- 0.007 ----- ----- ----- -0.163
RESID 15 (Y): ----- -0.008 ----- ----- ----- 0.680
RESID 16 (T): ----- -0.064 ----- ----- ----- 0.720
RESID 17 (Q): ----- -0.371 ----- ----- ----- 0.012
RESID 18 (G): ----- ----- ----- ----- ----- 1.072
RESID 19 (C): ----- 0.393 ----- ----- ----- -0.466
RESID 20 (T): ----- -0.111 ----- ----- ----- 0.789
RESID 21 (C): ----- 0.043 ----- ----- ----- -0.072
RESID 22 (S): ----- -0.075 ----- ----- ----- 0.383
RESID 23 (W): ----- -0.488 ----- ----- ----- 0.001
RESID 24 (P): ----- 0.674 ----- ----- ----- -----
RESID 25 (I): ----- -0.851 ----- ----- ----- 0.844
RESID 26 (C): ----- -0.321 ----- ----- ----- -0.585
RESID 27 (K): ----- 0.026 ----- ----- ----- 0.239
RESID 28 (R): ----- -0.018 ----- ----- ----- 0.395
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 30 Average Difference: -0.011 +/- 0.358 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: 0.527 ppm Count: 25 Average Difference: -0.126 +/- 0.522 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.774 -0.301
RESID 2 (L): H 7.751 7.751 7.670 0.081
RESID 3 (P): HA 5.017 5.017 4.430 0.587
RESID 4 (V): HA 5.339 5.339 4.365 0.974
RESID 4 (V): H 7.944 7.944 8.160 -0.216
RESID 5 (C): HA 4.304 4.304 4.601 -0.297
RESID 5 (C): H 8.036 8.036 8.563 -0.527
RESID 6 (G): H 8.064 8.064 8.478 -0.414
RESID 7 (E): HA 4.674 4.674 4.629 0.045
RESID 7 (E): H 6.963 6.963 8.058 -1.095
RESID 8 (T): HA 4.502 4.502 5.075 -0.573
RESID 8 (T): H 8.467 8.467 8.212 0.255
RESID 9 (C): HA 4.932 4.932 4.657 0.275
RESID 9 (C): H 8.310 8.310 9.002 -0.692
RESID 10 (T): HA 4.053 4.053 4.448 -0.395
RESID 10 (T): H 8.327 8.327 8.208 0.119
RESID 11 (L): HA 4.455 4.455 4.165 0.290
RESID 11 (L): H 8.457 8.457 8.082 0.375
RESID 12 (G): H 8.086 8.086 7.991 0.095
RESID 13 (T): HA 4.482 4.482 4.420 0.062
RESID 13 (T): H 7.611 7.611 7.440 0.171
RESID 14 (C): HA 4.504 4.504 4.409 0.095
RESID 14 (C): H 8.478 8.478 8.748 -0.270
RESID 15 (Y): HA 4.374 4.374 4.392 -0.018
RESID 15 (Y): H 8.986 8.986 8.408 0.578
RESID 16 (T): HA 4.072 4.072 4.117 -0.045
RESID 16 (T): H 8.288 8.288 7.611 0.677
RESID 17 (Q): HA 3.899 3.899 4.251 -0.352
RESID 17 (Q): H 8.675 8.675 8.589 0.086
RESID 18 (G): H 8.779 8.779 8.028 0.751
RESID 19 (C): HA 5.012 5.012 4.675 0.337
RESID 19 (C): H 7.633 7.633 8.316 -0.683
RESID 20 (T): HA 4.425 4.425 4.583 -0.158
RESID 20 (T): H 9.326 9.326 8.487 0.839
RESID 21 (C): HA 4.374 4.374 4.197 0.177
RESID 21 (C): H 8.981 8.981 9.103 -0.122
RESID 22 (S): HA 4.663 4.663 4.696 -0.033
RESID 22 (S): H 8.830 8.830 8.509 0.321
RESID 23 (W): HA 3.977 3.977 4.504 -0.527
RESID 23 (W): H 8.212 8.212 7.746 0.466
RESID 24 (P): HA 3.403 3.403 2.655 0.748
RESID 25 (I): HA 4.133 4.133 4.911 -0.778
RESID 25 (I): H 8.253 8.253 7.302 0.951
RESID 26 (C): HA 4.804 4.804 4.920 -0.116
RESID 26 (C): H 7.615 7.615 8.541 -0.926
RESID 27 (K): HA 4.897 4.897 4.561 0.336
RESID 27 (K): H 9.163 9.163 8.849 0.314
RESID 28 (R): HA 4.677 4.677 4.481 0.196
RESID 28 (R): H 8.661 8.661 8.277 0.384
N HA C CA CB H
RESID 3 (P): ----- 0.587 ----- ----- ----- -----
RESID 4 (V): ----- 0.974 ----- ----- ----- -0.216
RESID 5 (C): ----- -0.297 ----- ----- ----- -0.527
RESID 6 (G): ----- ----- ----- ----- ----- -0.414
RESID 7 (E): ----- 0.045 ----- ----- ----- -1.095
RESID 8 (T): ----- -0.573 ----- ----- ----- 0.255
RESID 9 (C): ----- 0.275 ----- ----- ----- -0.692
RESID 10 (T): ----- -0.395 ----- ----- ----- 0.119
RESID 11 (L): ----- 0.290 ----- ----- ----- 0.375
RESID 12 (G): ----- ----- ----- ----- ----- 0.095
RESID 13 (T): ----- 0.062 ----- ----- ----- 0.171
RESID 14 (C): ----- 0.095 ----- ----- ----- -0.270
RESID 15 (Y): ----- -0.018 ----- ----- ----- 0.578
RESID 16 (T): ----- -0.045 ----- ----- ----- 0.677
RESID 17 (Q): ----- -0.352 ----- ----- ----- 0.086
RESID 18 (G): ----- ----- ----- ----- ----- 0.751
RESID 19 (C): ----- 0.337 ----- ----- ----- -0.683
RESID 20 (T): ----- -0.158 ----- ----- ----- 0.839
RESID 21 (C): ----- 0.177 ----- ----- ----- -0.122
RESID 22 (S): ----- -0.033 ----- ----- ----- 0.321
RESID 23 (W): ----- -0.527 ----- ----- ----- 0.466
RESID 24 (P): ----- 0.748 ----- ----- ----- -----
RESID 25 (I): ----- -0.778 ----- ----- ----- 0.951
RESID 26 (C): ----- -0.116 ----- ----- ----- -0.926
RESID 27 (K): ----- 0.336 ----- ----- ----- 0.314
RESID 28 (R): ----- 0.196 ----- ----- ----- 0.384
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 30 Average Difference: -0.050 +/- 0.388 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: 0.544 ppm Count: 25 Average Difference: -0.061 +/- 0.551 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.886 -0.413
RESID 2 (L): H 7.751 7.751 8.041 -0.290
RESID 3 (P): HA 5.017 5.017 4.437 0.580
RESID 4 (V): HA 5.339 5.339 4.298 1.041
RESID 4 (V): H 7.944 7.944 8.038 -0.094
RESID 5 (C): HA 4.304 4.304 4.730 -0.426
RESID 5 (C): H 8.036 8.036 7.923 0.113
RESID 6 (G): H 8.064 8.064 8.487 -0.423
RESID 7 (E): HA 4.674 4.674 4.650 0.024
RESID 7 (E): H 6.963 6.963 8.019 -1.056
RESID 8 (T): HA 4.502 4.502 4.699 -0.197
RESID 8 (T): H 8.467 8.467 8.286 0.181
RESID 9 (C): HA 4.932 4.932 4.738 0.194
RESID 9 (C): H 8.310 8.310 9.098 -0.788
RESID 10 (T): HA 4.053 4.053 4.442 -0.389
RESID 10 (T): H 8.327 8.327 8.128 0.199
RESID 11 (L): HA 4.455 4.455 4.364 0.091
RESID 11 (L): H 8.457 8.457 8.049 0.408
RESID 12 (G): H 8.086 8.086 7.782 0.304
RESID 13 (T): HA 4.482 4.482 4.614 -0.132
RESID 13 (T): H 7.611 7.611 8.200 -0.589
RESID 14 (C): HA 4.504 4.504 4.712 -0.208
RESID 14 (C): H 8.478 8.478 8.912 -0.434
RESID 15 (Y): HA 4.374 4.374 4.425 -0.051
RESID 15 (Y): H 8.986 8.986 9.057 -0.071
RESID 16 (T): HA 4.072 4.072 4.164 -0.092
RESID 16 (T): H 8.288 8.288 7.741 0.547
RESID 17 (Q): HA 3.899 3.899 4.188 -0.289
RESID 17 (Q): H 8.675 8.675 8.565 0.111
RESID 18 (G): H 8.779 8.779 8.720 0.059
RESID 19 (C): HA 5.012 5.012 4.642 0.370
RESID 19 (C): H 7.633 7.633 7.959 -0.326
RESID 20 (T): HA 4.425 4.425 4.665 -0.240
RESID 20 (T): H 9.326 9.326 8.849 0.477
RESID 21 (C): HA 4.374 4.374 4.374 -0.000
RESID 21 (C): H 8.981 8.981 8.981 0.000
RESID 22 (S): HA 4.663 4.663 4.743 -0.080
RESID 22 (S): H 8.830 8.830 8.482 0.348
RESID 23 (W): HA 3.977 3.977 4.486 -0.509
RESID 23 (W): H 8.212 8.212 8.144 0.068
RESID 24 (P): HA 3.403 3.403 2.720 0.683
RESID 25 (I): HA 4.133 4.133 4.914 -0.781
RESID 25 (I): H 8.253 8.253 7.435 0.818
RESID 26 (C): HA 4.804 4.804 5.125 -0.321
RESID 26 (C): H 7.615 7.615 8.328 -0.713
RESID 27 (K): HA 4.897 4.897 4.750 0.147
RESID 27 (K): H 9.163 9.163 8.758 0.405
RESID 28 (R): HA 4.677 4.677 4.628 0.049
RESID 28 (R): H 8.661 8.661 8.495 0.166
N HA C CA CB H
RESID 3 (P): ----- 0.580 ----- ----- ----- -----
RESID 4 (V): ----- 1.041 ----- ----- ----- -0.094
RESID 5 (C): ----- -0.426 ----- ----- ----- 0.113
RESID 6 (G): ----- ----- ----- ----- ----- -0.423
RESID 7 (E): ----- 0.024 ----- ----- ----- -1.056
RESID 8 (T): ----- -0.197 ----- ----- ----- 0.181
RESID 9 (C): ----- 0.194 ----- ----- ----- -0.788
RESID 10 (T): ----- -0.389 ----- ----- ----- 0.199
RESID 11 (L): ----- 0.091 ----- ----- ----- 0.408
RESID 12 (G): ----- ----- ----- ----- ----- 0.304
RESID 13 (T): ----- -0.132 ----- ----- ----- -0.589
RESID 14 (C): ----- -0.208 ----- ----- ----- -0.434
RESID 15 (Y): ----- -0.051 ----- ----- ----- -0.071
RESID 16 (T): ----- -0.092 ----- ----- ----- 0.547
RESID 17 (Q): ----- -0.289 ----- ----- ----- 0.111
RESID 18 (G): ----- ----- ----- ----- ----- 0.059
RESID 19 (C): ----- 0.370 ----- ----- ----- -0.326
RESID 20 (T): ----- -0.240 ----- ----- ----- 0.477
RESID 21 (C): ----- -0.000 ----- ----- ----- 0.000
RESID 22 (S): ----- -0.080 ----- ----- ----- 0.348
RESID 23 (W): ----- -0.509 ----- ----- ----- 0.068
RESID 24 (P): ----- 0.683 ----- ----- ----- -----
RESID 25 (I): ----- -0.781 ----- ----- ----- 0.818
RESID 26 (C): ----- -0.321 ----- ----- ----- -0.713
RESID 27 (K): ----- 0.147 ----- ----- ----- 0.405
RESID 28 (R): ----- 0.049 ----- ----- ----- 0.166
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 30 Average Difference: 0.002 +/- 0.381 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: 0.449 ppm Count: 25 Average Difference: 0.023 +/- 0.457 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.768 -0.295
RESID 2 (L): H 7.751 7.751 7.619 0.132
RESID 3 (P): HA 5.017 5.017 4.439 0.578
RESID 4 (V): HA 5.339 5.339 4.341 0.998
RESID 4 (V): H 7.944 7.944 8.146 -0.202
RESID 5 (C): HA 4.304 4.304 4.689 -0.385
RESID 5 (C): H 8.036 8.036 8.550 -0.514
RESID 6 (G): H 8.064 8.064 8.555 -0.491
RESID 7 (E): HA 4.674 4.674 4.632 0.042
RESID 7 (E): H 6.963 6.963 8.178 -1.215
RESID 8 (T): HA 4.502 4.502 4.516 -0.014
RESID 8 (T): H 8.467 8.467 8.419 0.048
RESID 9 (C): HA 4.932 4.932 4.845 0.087
RESID 9 (C): H 8.310 8.310 8.975 -0.665
RESID 10 (T): HA 4.053 4.053 4.561 -0.508
RESID 10 (T): H 8.327 8.327 8.580 -0.253
RESID 11 (L): HA 4.455 4.455 4.391 0.064
RESID 11 (L): H 8.457 8.457 7.910 0.547
RESID 12 (G): H 8.086 8.086 7.733 0.353
RESID 13 (T): HA 4.482 4.482 4.603 -0.121
RESID 13 (T): H 7.611 7.611 7.958 -0.347
RESID 14 (C): HA 4.504 4.504 4.740 -0.236
RESID 14 (C): H 8.478 8.478 8.710 -0.232
RESID 15 (Y): HA 4.374 4.374 4.356 0.018
RESID 15 (Y): H 8.986 8.986 9.063 -0.077
RESID 16 (T): HA 4.072 4.072 4.126 -0.054
RESID 16 (T): H 8.288 8.288 7.661 0.627
RESID 17 (Q): HA 3.899 3.899 4.409 -0.510
RESID 17 (Q): H 8.675 8.675 8.526 0.149
RESID 18 (G): H 8.779 8.779 8.793 -0.014
RESID 19 (C): HA 5.012 5.012 4.534 0.478
RESID 19 (C): H 7.633 7.633 7.733 -0.100
RESID 20 (T): HA 4.425 4.425 4.559 -0.134
RESID 20 (T): H 9.326 9.326 8.361 0.965
RESID 21 (C): HA 4.374 4.374 4.244 0.130
RESID 21 (C): H 8.981 8.981 9.122 -0.141
RESID 22 (S): HA 4.663 4.663 4.745 -0.082
RESID 22 (S): H 8.830 8.830 8.478 0.352
RESID 23 (W): HA 3.977 3.977 4.422 -0.445
RESID 23 (W): H 8.212 8.212 7.970 0.242
RESID 24 (P): HA 3.403 3.403 2.724 0.679
RESID 25 (I): HA 4.133 4.133 4.709 -0.576
RESID 25 (I): H 8.253 8.253 7.313 0.940
RESID 26 (C): HA 4.804 4.804 4.980 -0.176
RESID 26 (C): H 7.615 7.615 8.246 -0.631
RESID 27 (K): HA 4.897 4.897 4.622 0.275
RESID 27 (K): H 9.163 9.163 8.830 0.333
RESID 28 (R): HA 4.677 4.677 4.627 0.050
RESID 28 (R): H 8.661 8.661 8.250 0.411
N HA C CA CB H
RESID 3 (P): ----- 0.578 ----- ----- ----- -----
RESID 4 (V): ----- 0.998 ----- ----- ----- -0.202
RESID 5 (C): ----- -0.385 ----- ----- ----- -0.514
RESID 6 (G): ----- ----- ----- ----- ----- -0.491
RESID 7 (E): ----- 0.042 ----- ----- ----- -1.215
RESID 8 (T): ----- -0.014 ----- ----- ----- 0.048
RESID 9 (C): ----- 0.087 ----- ----- ----- -0.665
RESID 10 (T): ----- -0.508 ----- ----- ----- -0.253
RESID 11 (L): ----- 0.064 ----- ----- ----- 0.547
RESID 12 (G): ----- ----- ----- ----- ----- 0.353
RESID 13 (T): ----- -0.121 ----- ----- ----- -0.347
RESID 14 (C): ----- -0.236 ----- ----- ----- -0.232
RESID 15 (Y): ----- 0.018 ----- ----- ----- -0.077
RESID 16 (T): ----- -0.054 ----- ----- ----- 0.627
RESID 17 (Q): ----- -0.510 ----- ----- ----- 0.149
RESID 18 (G): ----- ----- ----- ----- ----- -0.014
RESID 19 (C): ----- 0.478 ----- ----- ----- -0.100
RESID 20 (T): ----- -0.134 ----- ----- ----- 0.965
RESID 21 (C): ----- 0.130 ----- ----- ----- -0.141
RESID 22 (S): ----- -0.082 ----- ----- ----- 0.352
RESID 23 (W): ----- -0.445 ----- ----- ----- 0.242
RESID 24 (P): ----- 0.679 ----- ----- ----- -----
RESID 25 (I): ----- -0.576 ----- ----- ----- 0.940
RESID 26 (C): ----- -0.176 ----- ----- ----- -0.631
RESID 27 (K): ----- 0.275 ----- ----- ----- 0.333
RESID 28 (R): ----- 0.050 ----- ----- ----- 0.411
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: 30 Average Difference: -0.027 +/- 0.366 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: 0.501 ppm Count: 25 Average Difference: -0.009 +/- 0.511 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.896 -0.423
RESID 2 (L): H 7.751 7.751 8.085 -0.334
RESID 3 (P): HA 5.017 5.017 4.432 0.585
RESID 4 (V): HA 5.339 5.339 4.249 1.090
RESID 4 (V): H 7.944 7.944 8.115 -0.171
RESID 5 (C): HA 4.304 4.304 4.586 -0.282
RESID 5 (C): H 8.036 8.036 7.921 0.115
RESID 6 (G): H 8.064 8.064 8.416 -0.352
RESID 7 (E): HA 4.674 4.674 4.833 -0.159
RESID 7 (E): H 6.963 6.963 8.031 -1.068
RESID 8 (T): HA 4.502 4.502 5.076 -0.574
RESID 8 (T): H 8.467 8.467 8.413 0.054
RESID 9 (C): HA 4.932 4.932 4.872 0.060
RESID 9 (C): H 8.310 8.310 9.099 -0.789
RESID 10 (T): HA 4.053 4.053 4.540 -0.487
RESID 10 (T): H 8.327 8.327 7.919 0.408
RESID 11 (L): HA 4.455 4.455 4.596 -0.141
RESID 11 (L): H 8.457 8.457 8.086 0.371
RESID 12 (G): H 8.086 8.086 7.852 0.234
RESID 13 (T): HA 4.482 4.482 4.671 -0.189
RESID 13 (T): H 7.611 7.611 8.303 -0.692
RESID 14 (C): HA 4.504 4.504 4.743 -0.239
RESID 14 (C): H 8.478 8.478 8.928 -0.450
RESID 15 (Y): HA 4.374 4.374 4.301 0.073
RESID 15 (Y): H 8.986 8.986 9.213 -0.227
RESID 16 (T): HA 4.072 4.072 4.136 -0.064
RESID 16 (T): H 8.288 8.288 7.630 0.658
RESID 17 (Q): HA 3.899 3.899 4.268 -0.369
RESID 17 (Q): H 8.675 8.675 8.596 0.079
RESID 18 (G): H 8.779 8.779 8.862 -0.083
RESID 19 (C): HA 5.012 5.012 4.596 0.416
RESID 19 (C): H 7.633 7.633 8.109 -0.476
RESID 20 (T): HA 4.425 4.425 4.601 -0.176
RESID 20 (T): H 9.326 9.326 8.547 0.779
RESID 21 (C): HA 4.374 4.374 4.522 -0.148
RESID 21 (C): H 8.981 8.981 8.922 0.059
RESID 22 (S): HA 4.663 4.663 4.823 -0.160
RESID 22 (S): H 8.830 8.830 8.583 0.247
RESID 23 (W): HA 3.977 3.977 4.428 -0.451
RESID 23 (W): H 8.212 8.212 8.109 0.103
RESID 24 (P): HA 3.403 3.403 2.710 0.693
RESID 25 (I): HA 4.133 4.133 4.971 -0.838
RESID 25 (I): H 8.253 8.253 7.515 0.738
RESID 26 (C): HA 4.804 4.804 5.114 -0.310
RESID 26 (C): H 7.615 7.615 8.243 -0.628
RESID 27 (K): HA 4.897 4.897 4.992 -0.095
RESID 27 (K): H 9.163 9.163 9.012 0.151
RESID 28 (R): HA 4.677 4.677 4.886 -0.209
RESID 28 (R): H 8.661 8.661 8.567 0.094
N HA C CA CB H
RESID 3 (P): ----- 0.585 ----- ----- ----- -----
RESID 4 (V): ----- 1.090 ----- ----- ----- -0.171
RESID 5 (C): ----- -0.282 ----- ----- ----- 0.115
RESID 6 (G): ----- ----- ----- ----- ----- -0.352
RESID 7 (E): ----- -0.159 ----- ----- ----- -1.068
RESID 8 (T): ----- -0.574 ----- ----- ----- 0.054
RESID 9 (C): ----- 0.060 ----- ----- ----- -0.789
RESID 10 (T): ----- -0.487 ----- ----- ----- 0.408
RESID 11 (L): ----- -0.141 ----- ----- ----- 0.371
RESID 12 (G): ----- ----- ----- ----- ----- 0.234
RESID 13 (T): ----- -0.189 ----- ----- ----- -0.692
RESID 14 (C): ----- -0.239 ----- ----- ----- -0.450
RESID 15 (Y): ----- 0.073 ----- ----- ----- -0.227
RESID 16 (T): ----- -0.064 ----- ----- ----- 0.658
RESID 17 (Q): ----- -0.369 ----- ----- ----- 0.079
RESID 18 (G): ----- ----- ----- ----- ----- -0.083
RESID 19 (C): ----- 0.416 ----- ----- ----- -0.476
RESID 20 (T): ----- -0.176 ----- ----- ----- 0.779
RESID 21 (C): ----- -0.148 ----- ----- ----- 0.059
RESID 22 (S): ----- -0.160 ----- ----- ----- 0.247
RESID 23 (W): ----- -0.451 ----- ----- ----- 0.103
RESID 24 (P): ----- 0.693 ----- ----- ----- -----
RESID 25 (I): ----- -0.838 ----- ----- ----- 0.738
RESID 26 (C): ----- -0.310 ----- ----- ----- -0.628
RESID 27 (K): ----- -0.095 ----- ----- ----- 0.151
RESID 28 (R): ----- -0.209 ----- ----- ----- 0.094
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 30 Average Difference: 0.060 +/- 0.399 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 25 Average Difference: 0.047 +/- 0.475 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.726 -0.253
RESID 2 (L): H 7.751 7.751 7.217 0.534
RESID 3 (P): HA 5.017 5.017 4.428 0.589
RESID 4 (V): HA 5.339 5.339 4.143 1.196
RESID 4 (V): H 7.944 7.944 8.073 -0.129
RESID 5 (C): HA 4.304 4.304 4.678 -0.374
RESID 5 (C): H 8.036 8.036 7.996 0.040
RESID 6 (G): H 8.064 8.064 8.025 0.039
RESID 7 (E): HA 4.674 4.674 4.571 0.103
RESID 7 (E): H 6.963 6.963 8.116 -1.153
RESID 8 (T): HA 4.502 4.502 4.231 0.271
RESID 8 (T): H 8.467 8.467 8.532 -0.065
RESID 9 (C): HA 4.932 4.932 4.644 0.288
RESID 9 (C): H 8.310 8.310 9.083 -0.773
RESID 10 (T): HA 4.053 4.053 4.417 -0.364
RESID 10 (T): H 8.327 8.327 7.893 0.434
RESID 11 (L): HA 4.455 4.455 4.256 0.199
RESID 11 (L): H 8.457 8.457 8.040 0.417
RESID 12 (G): H 8.086 8.086 8.164 -0.078
RESID 13 (T): HA 4.482 4.482 4.552 -0.070
RESID 13 (T): H 7.611 7.611 7.735 -0.124
RESID 14 (C): HA 4.504 4.504 4.410 0.094
RESID 14 (C): H 8.478 8.478 8.665 -0.187
RESID 15 (Y): HA 4.374 4.374 4.460 -0.086
RESID 15 (Y): H 8.986 8.986 8.407 0.579
RESID 16 (T): HA 4.072 4.072 4.147 -0.075
RESID 16 (T): H 8.288 8.288 7.599 0.689
RESID 17 (Q): HA 3.899 3.899 4.335 -0.436
RESID 17 (Q): H 8.675 8.675 8.623 0.052
RESID 18 (G): H 8.779 8.779 8.870 -0.091
RESID 19 (C): HA 5.012 5.012 4.635 0.377
RESID 19 (C): H 7.633 7.633 7.742 -0.109
RESID 20 (T): HA 4.425 4.425 4.710 -0.285
RESID 20 (T): H 9.326 9.326 9.027 0.299
RESID 21 (C): HA 4.374 4.374 4.429 -0.055
RESID 21 (C): H 8.981 8.981 8.984 -0.003
RESID 22 (S): HA 4.663 4.663 4.701 -0.038
RESID 22 (S): H 8.830 8.830 8.582 0.248
RESID 23 (W): HA 3.977 3.977 4.362 -0.385
RESID 23 (W): H 8.212 8.212 7.780 0.432
RESID 24 (P): HA 3.403 3.403 2.708 0.695
RESID 25 (I): HA 4.133 4.133 4.623 -0.490
RESID 25 (I): H 8.253 8.253 7.473 0.780
RESID 26 (C): HA 4.804 4.804 4.910 -0.106
RESID 26 (C): H 7.615 7.615 8.275 -0.660
RESID 27 (K): HA 4.897 4.897 4.619 0.278
RESID 27 (K): H 9.163 9.163 8.907 0.256
RESID 28 (R): HA 4.677 4.677 4.549 0.128
RESID 28 (R): H 8.661 8.661 8.179 0.482
N HA C CA CB H
RESID 3 (P): ----- 0.589 ----- ----- ----- -----
RESID 4 (V): ----- 1.196 ----- ----- ----- -0.129
RESID 5 (C): ----- -0.374 ----- ----- ----- 0.040
RESID 6 (G): ----- ----- ----- ----- ----- 0.039
RESID 7 (E): ----- 0.103 ----- ----- ----- -1.153
RESID 8 (T): ----- 0.271 ----- ----- ----- -0.065
RESID 9 (C): ----- 0.288 ----- ----- ----- -0.773
RESID 10 (T): ----- -0.364 ----- ----- ----- 0.434
RESID 11 (L): ----- 0.199 ----- ----- ----- 0.417
RESID 12 (G): ----- ----- ----- ----- ----- -0.078
RESID 13 (T): ----- -0.070 ----- ----- ----- -0.124
RESID 14 (C): ----- 0.094 ----- ----- ----- -0.187
RESID 15 (Y): ----- -0.086 ----- ----- ----- 0.579
RESID 16 (T): ----- -0.075 ----- ----- ----- 0.689
RESID 17 (Q): ----- -0.436 ----- ----- ----- 0.052
RESID 18 (G): ----- ----- ----- ----- ----- -0.091
RESID 19 (C): ----- 0.377 ----- ----- ----- -0.109
RESID 20 (T): ----- -0.285 ----- ----- ----- 0.299
RESID 21 (C): ----- -0.055 ----- ----- ----- -0.003
RESID 22 (S): ----- -0.038 ----- ----- ----- 0.248
RESID 23 (W): ----- -0.385 ----- ----- ----- 0.432
RESID 24 (P): ----- 0.695 ----- ----- ----- -----
RESID 25 (I): ----- -0.490 ----- ----- ----- 0.780
RESID 26 (C): ----- -0.106 ----- ----- ----- -0.660
RESID 27 (K): ----- 0.278 ----- ----- ----- 0.256
RESID 28 (R): ----- 0.128 ----- ----- ----- 0.482
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 30 Average Difference: -0.075 +/- 0.370 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: 0.455 ppm Count: 25 Average Difference: -0.076 +/- 0.457 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.698 -0.225
RESID 2 (L): H 7.751 7.751 7.540 0.211
RESID 3 (P): HA 5.017 5.017 4.608 0.409
RESID 4 (V): HA 5.339 5.339 4.180 1.159
RESID 4 (V): H 7.944 7.944 8.353 -0.409
RESID 5 (C): HA 4.304 4.304 4.631 -0.327
RESID 5 (C): H 8.036 8.036 8.469 -0.433
RESID 6 (G): H 8.064 8.064 8.418 -0.354
RESID 7 (E): HA 4.674 4.674 4.699 -0.025
RESID 7 (E): H 6.963 6.963 8.185 -1.222
RESID 8 (T): HA 4.502 4.502 5.043 -0.541
RESID 8 (T): H 8.467 8.467 8.292 0.175
RESID 9 (C): HA 4.932 4.932 4.963 -0.031
RESID 9 (C): H 8.310 8.310 9.159 -0.849
RESID 10 (T): HA 4.053 4.053 4.495 -0.442
RESID 10 (T): H 8.327 8.327 8.144 0.183
RESID 11 (L): HA 4.455 4.455 4.189 0.266
RESID 11 (L): H 8.457 8.457 7.993 0.464
RESID 12 (G): H 8.086 8.086 8.212 -0.126
RESID 13 (T): HA 4.482 4.482 4.459 0.023
RESID 13 (T): H 7.611 7.611 7.609 0.002
RESID 14 (C): HA 4.504 4.504 4.800 -0.296
RESID 14 (C): H 8.478 8.478 8.772 -0.294
RESID 15 (Y): HA 4.374 4.374 4.444 -0.070
RESID 15 (Y): H 8.986 8.986 9.070 -0.084
RESID 16 (T): HA 4.072 4.072 4.177 -0.105
RESID 16 (T): H 8.288 8.288 7.507 0.781
RESID 17 (Q): HA 3.899 3.899 4.345 -0.446
RESID 17 (Q): H 8.675 8.675 8.694 -0.019
RESID 18 (G): H 8.779 8.779 8.398 0.381
RESID 19 (C): HA 5.012 5.012 4.374 0.638
RESID 19 (C): H 7.633 7.633 8.030 -0.397
RESID 20 (T): HA 4.425 4.425 4.455 -0.030
RESID 20 (T): H 9.326 9.326 8.338 0.988
RESID 21 (C): HA 4.374 4.374 4.246 0.128
RESID 21 (C): H 8.981 8.981 9.141 -0.160
RESID 22 (S): HA 4.663 4.663 4.736 -0.073
RESID 22 (S): H 8.830 8.830 8.498 0.332
RESID 23 (W): HA 3.977 3.977 4.378 -0.401
RESID 23 (W): H 8.212 8.212 7.940 0.272
RESID 24 (P): HA 3.403 3.403 2.707 0.696
RESID 25 (I): HA 4.133 4.133 4.877 -0.744
RESID 25 (I): H 8.253 8.253 7.426 0.827
RESID 26 (C): HA 4.804 4.804 5.057 -0.253
RESID 26 (C): H 7.615 7.615 8.561 -0.946
RESID 27 (K): HA 4.897 4.897 4.833 0.064
RESID 27 (K): H 9.163 9.163 8.987 0.176
RESID 28 (R): HA 4.677 4.677 4.631 0.046
RESID 28 (R): H 8.661 8.661 8.240 0.421
N HA C CA CB H
RESID 3 (P): ----- 0.409 ----- ----- ----- -----
RESID 4 (V): ----- 1.159 ----- ----- ----- -0.409
RESID 5 (C): ----- -0.327 ----- ----- ----- -0.433
RESID 6 (G): ----- ----- ----- ----- ----- -0.354
RESID 7 (E): ----- -0.025 ----- ----- ----- -1.222
RESID 8 (T): ----- -0.541 ----- ----- ----- 0.175
RESID 9 (C): ----- -0.031 ----- ----- ----- -0.849
RESID 10 (T): ----- -0.442 ----- ----- ----- 0.183
RESID 11 (L): ----- 0.266 ----- ----- ----- 0.464
RESID 12 (G): ----- ----- ----- ----- ----- -0.126
RESID 13 (T): ----- 0.023 ----- ----- ----- 0.002
RESID 14 (C): ----- -0.296 ----- ----- ----- -0.294
RESID 15 (Y): ----- -0.070 ----- ----- ----- -0.084
RESID 16 (T): ----- -0.105 ----- ----- ----- 0.781
RESID 17 (Q): ----- -0.446 ----- ----- ----- -0.019
RESID 18 (G): ----- ----- ----- ----- ----- 0.381
RESID 19 (C): ----- 0.638 ----- ----- ----- -0.397
RESID 20 (T): ----- -0.030 ----- ----- ----- 0.988
RESID 21 (C): ----- 0.128 ----- ----- ----- -0.160
RESID 22 (S): ----- -0.073 ----- ----- ----- 0.332
RESID 23 (W): ----- -0.401 ----- ----- ----- 0.272
RESID 24 (P): ----- 0.696 ----- ----- ----- -----
RESID 25 (I): ----- -0.744 ----- ----- ----- 0.827
RESID 26 (C): ----- -0.253 ----- ----- ----- -0.946
RESID 27 (K): ----- 0.064 ----- ----- ----- 0.176
RESID 28 (R): ----- 0.046 ----- ----- ----- 0.421
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 30 Average Difference: -0.008 +/- 0.395 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 25 Average Difference: 0.003 +/- 0.541 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.723 -0.250
RESID 2 (L): H 7.751 7.751 7.873 -0.122
RESID 3 (P): HA 5.017 5.017 4.456 0.561
RESID 4 (V): HA 5.339 5.339 4.318 1.021
RESID 4 (V): H 7.944 7.944 8.060 -0.116
RESID 5 (C): HA 4.304 4.304 4.905 -0.601
RESID 5 (C): H 8.036 8.036 8.666 -0.630
RESID 6 (G): H 8.064 8.064 8.514 -0.450
RESID 7 (E): HA 4.674 4.674 4.668 0.006
RESID 7 (E): H 6.963 6.963 7.982 -1.019
RESID 8 (T): HA 4.502 4.502 5.174 -0.672
RESID 8 (T): H 8.467 8.467 8.316 0.151
RESID 9 (C): HA 4.932 4.932 4.870 0.062
RESID 9 (C): H 8.310 8.310 9.056 -0.746
RESID 10 (T): HA 4.053 4.053 4.544 -0.491
RESID 10 (T): H 8.327 8.327 8.219 0.108
RESID 11 (L): HA 4.455 4.455 4.496 -0.041
RESID 11 (L): H 8.457 8.457 7.866 0.591
RESID 12 (G): H 8.086 8.086 8.113 -0.027
RESID 13 (T): HA 4.482 4.482 4.600 -0.118
RESID 13 (T): H 7.611 7.611 7.812 -0.201
RESID 14 (C): HA 4.504 4.504 4.687 -0.183
RESID 14 (C): H 8.478 8.478 8.822 -0.344
RESID 15 (Y): HA 4.374 4.374 4.496 -0.122
RESID 15 (Y): H 8.986 8.986 8.939 0.047
RESID 16 (T): HA 4.072 4.072 4.082 -0.010
RESID 16 (T): H 8.288 8.288 7.542 0.746
RESID 17 (Q): HA 3.899 3.899 4.183 -0.284
RESID 17 (Q): H 8.675 8.675 8.515 0.160
RESID 18 (G): H 8.779 8.779 8.647 0.132
RESID 19 (C): HA 5.012 5.012 4.609 0.403
RESID 19 (C): H 7.633 7.633 8.063 -0.430
RESID 20 (T): HA 4.425 4.425 4.594 -0.169
RESID 20 (T): H 9.326 9.326 8.483 0.843
RESID 21 (C): HA 4.374 4.374 4.279 0.095
RESID 21 (C): H 8.981 8.981 9.161 -0.180
RESID 22 (S): HA 4.663 4.663 4.706 -0.043
RESID 22 (S): H 8.830 8.830 8.497 0.333
RESID 23 (W): HA 3.977 3.977 4.514 -0.537
RESID 23 (W): H 8.212 8.212 7.748 0.464
RESID 24 (P): HA 3.403 3.403 2.735 0.668
RESID 25 (I): HA 4.133 4.133 4.840 -0.707
RESID 25 (I): H 8.253 8.253 7.320 0.933
RESID 26 (C): HA 4.804 4.804 5.011 -0.207
RESID 26 (C): H 7.615 7.615 8.433 -0.818
RESID 27 (K): HA 4.897 4.897 4.877 0.020
RESID 27 (K): H 9.163 9.163 8.866 0.297
RESID 28 (R): HA 4.677 4.677 5.105 -0.428
RESID 28 (R): H 8.661 8.661 8.836 -0.175
N HA C CA CB H
RESID 3 (P): ----- 0.561 ----- ----- ----- -----
RESID 4 (V): ----- 1.021 ----- ----- ----- -0.116
RESID 5 (C): ----- -0.601 ----- ----- ----- -0.630
RESID 6 (G): ----- ----- ----- ----- ----- -0.450
RESID 7 (E): ----- 0.006 ----- ----- ----- -1.019
RESID 8 (T): ----- -0.672 ----- ----- ----- 0.151
RESID 9 (C): ----- 0.062 ----- ----- ----- -0.746
RESID 10 (T): ----- -0.491 ----- ----- ----- 0.108
RESID 11 (L): ----- -0.041 ----- ----- ----- 0.591
RESID 12 (G): ----- ----- ----- ----- ----- -0.027
RESID 13 (T): ----- -0.118 ----- ----- ----- -0.201
RESID 14 (C): ----- -0.183 ----- ----- ----- -0.344
RESID 15 (Y): ----- -0.122 ----- ----- ----- 0.047
RESID 16 (T): ----- -0.010 ----- ----- ----- 0.746
RESID 17 (Q): ----- -0.284 ----- ----- ----- 0.160
RESID 18 (G): ----- ----- ----- ----- ----- 0.132
RESID 19 (C): ----- 0.403 ----- ----- ----- -0.430
RESID 20 (T): ----- -0.169 ----- ----- ----- 0.843
RESID 21 (C): ----- 0.095 ----- ----- ----- -0.180
RESID 22 (S): ----- -0.043 ----- ----- ----- 0.333
RESID 23 (W): ----- -0.537 ----- ----- ----- 0.464
RESID 24 (P): ----- 0.668 ----- ----- ----- -----
RESID 25 (I): ----- -0.707 ----- ----- ----- 0.933
RESID 26 (C): ----- -0.207 ----- ----- ----- -0.818
RESID 27 (K): ----- 0.020 ----- ----- ----- 0.297
RESID 28 (R): ----- -0.428 ----- ----- ----- -0.175
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 30 Average Difference: 0.045 +/- 0.397 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: 0.501 ppm Count: 25 Average Difference: 0.018 +/- 0.511 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.473 4.473 4.816 -0.343
RESID 2 (L): H 7.751 7.751 8.058 -0.307
RESID 3 (P): HA 5.017 5.017 4.488 0.529
RESID 4 (V): HA 5.339 5.339 4.200 1.139
RESID 4 (V): H 7.944 7.944 7.933 0.011
RESID 5 (C): HA 4.304 4.304 4.579 -0.275
RESID 5 (C): H 8.036 8.036 8.249 -0.213
RESID 6 (G): H 8.064 8.064 8.400 -0.336
RESID 7 (E): HA 4.674 4.674 4.634 0.040
RESID 7 (E): H 6.963 6.963 8.141 -1.178
RESID 8 (T): HA 4.502 4.502 4.575 -0.073
RESID 8 (T): H 8.467 8.467 8.432 0.035
RESID 9 (C): HA 4.932 4.932 4.772 0.160
RESID 9 (C): H 8.310 8.310 9.034 -0.724
RESID 10 (T): HA 4.053 4.053 4.494 -0.441
RESID 10 (T): H 8.327 8.327 8.296 0.031
RESID 11 (L): HA 4.455 4.455 4.283 0.172
RESID 11 (L): H 8.457 8.457 7.977 0.480
RESID 12 (G): H 8.086 8.086 7.986 0.100
RESID 13 (T): HA 4.482 4.482 4.578 -0.096
RESID 13 (T): H 7.611 7.611 8.181 -0.570
RESID 14 (C): HA 4.504 4.504 4.722 -0.218
RESID 14 (C): H 8.478 8.478 8.873 -0.395
RESID 15 (Y): HA 4.374 4.374 4.423 -0.049
RESID 15 (Y): H 8.986 8.986 8.995 -0.009
RESID 16 (T): HA 4.072 4.072 4.105 -0.033
RESID 16 (T): H 8.288 8.288 7.639 0.649
RESID 17 (Q): HA 3.899 3.899 4.194 -0.295
RESID 17 (Q): H 8.675 8.675 8.470 0.205
RESID 18 (G): H 8.779 8.779 8.702 0.077
RESID 19 (C): HA 5.012 5.012 4.593 0.419
RESID 19 (C): H 7.633 7.633 8.439 -0.806
RESID 20 (T): HA 4.425 4.425 4.680 -0.255
RESID 20 (T): H 9.326 9.326 8.561 0.765
RESID 21 (C): HA 4.374 4.374 4.350 0.024
RESID 21 (C): H 8.981 8.981 9.037 -0.056
RESID 22 (S): HA 4.663 4.663 4.767 -0.104
RESID 22 (S): H 8.830 8.830 8.446 0.384
RESID 23 (W): HA 3.977 3.977 4.389 -0.412
RESID 23 (W): H 8.212 8.212 7.978 0.234
RESID 24 (P): HA 3.403 3.403 2.769 0.634
RESID 25 (I): HA 4.133 4.133 4.802 -0.669
RESID 25 (I): H 8.253 8.253 7.521 0.732
RESID 26 (C): HA 4.804 4.804 5.097 -0.293
RESID 26 (C): H 7.615 7.615 8.246 -0.631
RESID 27 (K): HA 4.897 4.897 5.063 -0.166
RESID 27 (K): H 9.163 9.163 9.022 0.141
RESID 28 (R): HA 4.677 4.677 5.076 -0.399
RESID 28 (R): H 8.661 8.661 8.717 -0.056
N HA C CA CB H
RESID 3 (P): ----- 0.529 ----- ----- ----- -----
RESID 4 (V): ----- 1.139 ----- ----- ----- 0.011
RESID 5 (C): ----- -0.275 ----- ----- ----- -0.213
RESID 6 (G): ----- ----- ----- ----- ----- -0.336
RESID 7 (E): ----- 0.040 ----- ----- ----- -1.178
RESID 8 (T): ----- -0.073 ----- ----- ----- 0.035
RESID 9 (C): ----- 0.160 ----- ----- ----- -0.724
RESID 10 (T): ----- -0.441 ----- ----- ----- 0.031
RESID 11 (L): ----- 0.172 ----- ----- ----- 0.480
RESID 12 (G): ----- ----- ----- ----- ----- 0.100
RESID 13 (T): ----- -0.096 ----- ----- ----- -0.570
RESID 14 (C): ----- -0.218 ----- ----- ----- -0.395
RESID 15 (Y): ----- -0.049 ----- ----- ----- -0.009
RESID 16 (T): ----- -0.033 ----- ----- ----- 0.649
RESID 17 (Q): ----- -0.295 ----- ----- ----- 0.205
RESID 18 (G): ----- ----- ----- ----- ----- 0.077
RESID 19 (C): ----- 0.419 ----- ----- ----- -0.806
RESID 20 (T): ----- -0.255 ----- ----- ----- 0.765
RESID 21 (C): ----- 0.024 ----- ----- ----- -0.056
RESID 22 (S): ----- -0.104 ----- ----- ----- 0.384
RESID 23 (W): ----- -0.412 ----- ----- ----- 0.234
RESID 24 (P): ----- 0.634 ----- ----- ----- -----
RESID 25 (I): ----- -0.669 ----- ----- ----- 0.732
RESID 26 (C): ----- -0.293 ----- ----- ----- -0.631
RESID 27 (K): ----- -0.166 ----- ----- ----- 0.141
RESID 28 (R): ----- -0.399 ----- ----- ----- -0.056
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 30 Average Difference: 0.003 +/- 0.375 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: 0.480 ppm Count: 25 Average Difference: 0.058 +/- 0.486 ppm