For BMRB entry 19932:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.564 -0.362
RESID 4 (S): H 7.502 7.502 8.307 -0.805
RESID 5 (D): HA 4.662 4.662 5.027 -0.365
RESID 5 (D): H 7.282 7.282 8.076 -0.794
RESID 6 (P): HA 4.122 4.122 4.233 -0.111
RESID 7 (R): HA 3.967 3.967 4.438 -0.471
RESID 7 (R): H 8.158 8.158 8.653 -0.495
RESID 8 (C): HA 4.103 4.103 4.368 -0.265
RESID 8 (C): H 7.513 7.513 8.442 -0.929
RESID 9 (A): HA 3.848 3.848 3.986 -0.138
RESID 9 (A): H 7.805 7.805 8.379 -0.574
RESID 10 (W): HA 4.421 4.421 4.349 0.072
RESID 10 (W): H 7.454 7.454 7.574 -0.120
RESID 11 (R): HA 3.898 3.898 4.234 -0.336
RESID 11 (R): H 7.694 7.694 7.042 0.652
N HA C CA CB H
RESID 5 (D): ----- -0.365 ----- ----- ----- -0.794
RESID 6 (P): ----- -0.111 ----- ----- ----- -----
RESID 7 (R): ----- -0.471 ----- ----- ----- -0.495
RESID 8 (C): ----- -0.265 ----- ----- ----- -0.929
RESID 9 (A): ----- -0.138 ----- ----- ----- -0.574
RESID 10 (W): ----- 0.072 ----- ----- ----- -0.120
RESID 11 (R): ----- -0.336 ----- ----- ----- 0.652
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 8 Average Difference: 0.247 +/- 0.176 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: 0.671 ppm Count: 7 Average Difference: 0.438 +/- 0.550 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.480 -0.278
RESID 4 (S): H 7.502 7.502 8.204 -0.702
RESID 5 (D): HA 4.662 4.662 5.036 -0.374
RESID 5 (D): H 7.282 7.282 7.873 -0.591
RESID 6 (P): HA 4.122 4.122 4.167 -0.045
RESID 7 (R): HA 3.967 3.967 4.175 -0.208
RESID 7 (R): H 8.158 8.158 8.459 -0.301
RESID 8 (C): HA 4.103 4.103 4.751 -0.648
RESID 8 (C): H 7.513 7.513 8.156 -0.643
RESID 9 (A): HA 3.848 3.848 4.043 -0.195
RESID 9 (A): H 7.805 7.805 8.472 -0.667
RESID 10 (W): HA 4.421 4.421 4.177 0.244
RESID 10 (W): H 7.454 7.454 7.758 -0.304
RESID 11 (R): HA 3.898 3.898 4.624 -0.726
RESID 11 (R): H 7.694 7.694 8.142 -0.448
N HA C CA CB H
RESID 5 (D): ----- -0.374 ----- ----- ----- -0.591
RESID 6 (P): ----- -0.045 ----- ----- ----- -----
RESID 7 (R): ----- -0.208 ----- ----- ----- -0.301
RESID 8 (C): ----- -0.648 ----- ----- ----- -0.643
RESID 9 (A): ----- -0.195 ----- ----- ----- -0.667
RESID 10 (W): ----- 0.244 ----- ----- ----- -0.304
RESID 11 (R): ----- -0.726 ----- ----- ----- -0.448
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 8 Average Difference: 0.279 +/- 0.313 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: 0.546 ppm Count: 7 Average Difference: 0.522 +/- 0.171 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.477 -0.275
RESID 4 (S): H 7.502 7.502 8.343 -0.841
RESID 5 (D): HA 4.662 4.662 5.075 -0.413
RESID 5 (D): H 7.282 7.282 8.006 -0.724
RESID 6 (P): HA 4.122 4.122 4.221 -0.099
RESID 7 (R): HA 3.967 3.967 4.309 -0.342
RESID 7 (R): H 8.158 8.158 8.542 -0.384
RESID 8 (C): HA 4.103 4.103 4.746 -0.643
RESID 8 (C): H 7.513 7.513 8.128 -0.615
RESID 9 (A): HA 3.848 3.848 3.996 -0.148
RESID 9 (A): H 7.805 7.805 8.569 -0.764
RESID 10 (W): HA 4.421 4.421 4.235 0.186
RESID 10 (W): H 7.454 7.454 7.690 -0.236
RESID 11 (R): HA 3.898 3.898 4.604 -0.706
RESID 11 (R): H 7.694 7.694 7.899 -0.205
N HA C CA CB H
RESID 5 (D): ----- -0.413 ----- ----- ----- -0.724
RESID 6 (P): ----- -0.099 ----- ----- ----- -----
RESID 7 (R): ----- -0.342 ----- ----- ----- -0.384
RESID 8 (C): ----- -0.643 ----- ----- ----- -0.615
RESID 9 (A): ----- -0.148 ----- ----- ----- -0.764
RESID 10 (W): ----- 0.186 ----- ----- ----- -0.236
RESID 11 (R): ----- -0.706 ----- ----- ----- -0.205
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 8 Average Difference: 0.305 +/- 0.292 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 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: 7 Average Difference: 0.538 +/- 0.261 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.579 -0.377
RESID 4 (S): H 7.502 7.502 8.304 -0.802
RESID 5 (D): HA 4.662 4.662 5.004 -0.342
RESID 5 (D): H 7.282 7.282 7.944 -0.662
RESID 6 (P): HA 4.122 4.122 4.292 -0.170
RESID 7 (R): HA 3.967 3.967 4.459 -0.492
RESID 7 (R): H 8.158 8.158 8.110 0.048
RESID 8 (C): HA 4.103 4.103 4.621 -0.518
RESID 8 (C): H 7.513 7.513 8.402 -0.889
RESID 9 (A): HA 3.848 3.848 3.973 -0.125
RESID 9 (A): H 7.805 7.805 8.560 -0.755
RESID 10 (W): HA 4.421 4.421 4.361 0.060
RESID 10 (W): H 7.454 7.454 8.099 -0.645
RESID 11 (R): HA 3.898 3.898 3.837 0.061
RESID 11 (R): H 7.694 7.694 6.889 0.805
N HA C CA CB H
RESID 5 (D): ----- -0.342 ----- ----- ----- -0.662
RESID 6 (P): ----- -0.170 ----- ----- ----- -----
RESID 7 (R): ----- -0.492 ----- ----- ----- 0.048
RESID 8 (C): ----- -0.518 ----- ----- ----- -0.889
RESID 9 (A): ----- -0.125 ----- ----- ----- -0.755
RESID 10 (W): ----- 0.060 ----- ----- ----- -0.645
RESID 11 (R): ----- 0.061 ----- ----- ----- 0.805
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 8 Average Difference: 0.238 +/- 0.229 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: 0.708 ppm Count: 7 Average Difference: 0.414 +/- 0.620 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.487 -0.285
RESID 4 (S): H 7.502 7.502 8.112 -0.610
RESID 5 (D): HA 4.662 4.662 5.002 -0.340
RESID 5 (D): H 7.282 7.282 7.845 -0.563
RESID 6 (P): HA 4.122 4.122 4.335 -0.213
RESID 7 (R): HA 3.967 3.967 4.605 -0.638
RESID 7 (R): H 8.158 8.158 8.108 0.050
RESID 8 (C): HA 4.103 4.103 4.703 -0.600
RESID 8 (C): H 7.513 7.513 8.283 -0.770
RESID 9 (A): HA 3.848 3.848 4.025 -0.177
RESID 9 (A): H 7.805 7.805 8.490 -0.685
RESID 10 (W): HA 4.421 4.421 4.449 -0.028
RESID 10 (W): H 7.454 7.454 7.754 -0.300
RESID 11 (R): HA 3.898 3.898 3.844 0.054
RESID 11 (R): H 7.694 7.694 6.981 0.713
N HA C CA CB H
RESID 5 (D): ----- -0.340 ----- ----- ----- -0.563
RESID 6 (P): ----- -0.213 ----- ----- ----- -----
RESID 7 (R): ----- -0.638 ----- ----- ----- 0.050
RESID 8 (C): ----- -0.600 ----- ----- ----- -0.770
RESID 9 (A): ----- -0.177 ----- ----- ----- -0.685
RESID 10 (W): ----- -0.028 ----- ----- ----- -0.300
RESID 11 (R): ----- 0.054 ----- ----- ----- 0.713
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 8 Average Difference: 0.278 +/- 0.246 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: 0.580 ppm Count: 7 Average Difference: 0.309 +/- 0.530 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.513 -0.311
RESID 4 (S): H 7.502 7.502 8.214 -0.712
RESID 5 (D): HA 4.662 4.662 5.013 -0.351
RESID 5 (D): H 7.282 7.282 7.842 -0.560
RESID 6 (P): HA 4.122 4.122 4.316 -0.194
RESID 7 (R): HA 3.967 3.967 4.403 -0.436
RESID 7 (R): H 8.158 8.158 8.377 -0.219
RESID 8 (C): HA 4.103 4.103 4.357 -0.254
RESID 8 (C): H 7.513 7.513 8.449 -0.936
RESID 9 (A): HA 3.848 3.848 3.970 -0.122
RESID 9 (A): H 7.805 7.805 8.419 -0.614
RESID 10 (W): HA 4.421 4.421 4.378 0.043
RESID 10 (W): H 7.454 7.454 7.926 -0.472
RESID 11 (R): HA 3.898 3.898 4.023 -0.125
RESID 11 (R): H 7.694 7.694 7.046 0.648
N HA C CA CB H
RESID 5 (D): ----- -0.351 ----- ----- ----- -0.560
RESID 6 (P): ----- -0.194 ----- ----- ----- -----
RESID 7 (R): ----- -0.436 ----- ----- ----- -0.219
RESID 8 (C): ----- -0.254 ----- ----- ----- -0.936
RESID 9 (A): ----- -0.122 ----- ----- ----- -0.614
RESID 10 (W): ----- 0.043 ----- ----- ----- -0.472
RESID 11 (R): ----- -0.125 ----- ----- ----- 0.648
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 8 Average Difference: 0.219 +/- 0.152 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 7 Average Difference: 0.409 +/- 0.515 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.567 -0.365
RESID 4 (S): H 7.502 7.502 8.099 -0.597
RESID 5 (D): HA 4.662 4.662 5.020 -0.358
RESID 5 (D): H 7.282 7.282 7.929 -0.647
RESID 6 (P): HA 4.122 4.122 4.426 -0.304
RESID 7 (R): HA 3.967 3.967 4.901 -0.934
RESID 7 (R): H 8.158 8.158 7.993 0.165
RESID 8 (C): HA 4.103 4.103 4.588 -0.485
RESID 8 (C): H 7.513 7.513 8.632 -1.119
RESID 9 (A): HA 3.848 3.848 3.976 -0.128
RESID 9 (A): H 7.805 7.805 8.482 -0.677
RESID 10 (W): HA 4.421 4.421 4.352 0.069
RESID 10 (W): H 7.454 7.454 7.983 -0.529
RESID 11 (R): HA 3.898 3.898 3.956 -0.058
RESID 11 (R): H 7.694 7.694 6.795 0.899
N HA C CA CB H
RESID 5 (D): ----- -0.358 ----- ----- ----- -0.647
RESID 6 (P): ----- -0.304 ----- ----- ----- -----
RESID 7 (R): ----- -0.934 ----- ----- ----- 0.165
RESID 8 (C): ----- -0.485 ----- ----- ----- -1.119
RESID 9 (A): ----- -0.128 ----- ----- ----- -0.677
RESID 10 (W): ----- 0.069 ----- ----- ----- -0.529
RESID 11 (R): ----- -0.058 ----- ----- ----- 0.899
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 8 Average Difference: 0.320 +/- 0.308 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: 0.717 ppm Count: 7 Average Difference: 0.358 +/- 0.671 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.491 -0.289
RESID 4 (S): H 7.502 7.502 8.189 -0.687
RESID 5 (D): HA 4.662 4.662 4.987 -0.325
RESID 5 (D): H 7.282 7.282 7.752 -0.470
RESID 6 (P): HA 4.122 4.122 4.394 -0.272
RESID 7 (R): HA 3.967 3.967 4.895 -0.928
RESID 7 (R): H 8.158 8.158 8.848 -0.690
RESID 8 (C): HA 4.103 4.103 4.919 -0.816
RESID 8 (C): H 7.513 7.513 7.807 -0.294
RESID 9 (A): HA 3.848 3.848 3.979 -0.131
RESID 9 (A): H 7.805 7.805 7.958 -0.153
RESID 10 (W): HA 4.421 4.421 4.372 0.049
RESID 10 (W): H 7.454 7.454 7.852 -0.398
RESID 11 (R): HA 3.898 3.898 3.741 0.157
RESID 11 (R): H 7.694 7.694 6.824 0.870
N HA C CA CB H
RESID 5 (D): ----- -0.325 ----- ----- ----- -0.470
RESID 6 (P): ----- -0.272 ----- ----- ----- -----
RESID 7 (R): ----- -0.928 ----- ----- ----- -0.690
RESID 8 (C): ----- -0.816 ----- ----- ----- -0.294
RESID 9 (A): ----- -0.131 ----- ----- ----- -0.153
RESID 10 (W): ----- 0.049 ----- ----- ----- -0.398
RESID 11 (R): ----- 0.157 ----- ----- ----- 0.870
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 8 Average Difference: 0.319 +/- 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: 0.560 ppm Count: 7 Average Difference: 0.261 +/- 0.535 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.510 -0.308
RESID 4 (S): H 7.502 7.502 7.867 -0.365
RESID 5 (D): HA 4.662 4.662 4.896 -0.234
RESID 5 (D): H 7.282 7.282 7.907 -0.625
RESID 6 (P): HA 4.122 4.122 4.367 -0.245
RESID 7 (R): HA 3.967 3.967 4.853 -0.886
RESID 7 (R): H 8.158 8.158 8.617 -0.459
RESID 8 (C): HA 4.103 4.103 4.825 -0.722
RESID 8 (C): H 7.513 7.513 7.728 -0.215
RESID 9 (A): HA 3.848 3.848 4.246 -0.398
RESID 9 (A): H 7.805 7.805 7.598 0.207
RESID 10 (W): HA 4.421 4.421 4.471 -0.050
RESID 10 (W): H 7.454 7.454 7.788 -0.334
RESID 11 (R): HA 3.898 3.898 4.451 -0.553
RESID 11 (R): H 7.694 7.694 7.624 0.070
N HA C CA CB H
RESID 5 (D): ----- -0.234 ----- ----- ----- -0.625
RESID 6 (P): ----- -0.245 ----- ----- ----- -----
RESID 7 (R): ----- -0.886 ----- ----- ----- -0.459
RESID 8 (C): ----- -0.722 ----- ----- ----- -0.215
RESID 9 (A): ----- -0.398 ----- ----- ----- 0.207
RESID 10 (W): ----- -0.050 ----- ----- ----- -0.334
RESID 11 (R): ----- -0.553 ----- ----- ----- 0.070
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 8 Average Difference: 0.424 +/- 0.278 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: 0.366 ppm Count: 7 Average Difference: 0.246 +/- 0.294 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.541 -0.339
RESID 4 (S): H 7.502 7.502 8.360 -0.858
RESID 5 (D): HA 4.662 4.662 4.980 -0.318
RESID 5 (D): H 7.282 7.282 7.772 -0.490
RESID 6 (P): HA 4.122 4.122 4.374 -0.252
RESID 7 (R): HA 3.967 3.967 4.834 -0.867
RESID 7 (R): H 8.158 8.158 8.539 -0.381
RESID 8 (C): HA 4.103 4.103 4.120 -0.017
RESID 8 (C): H 7.513 7.513 7.698 -0.185
RESID 9 (A): HA 3.848 3.848 3.955 -0.107
RESID 9 (A): H 7.805 7.805 7.498 0.307
RESID 10 (W): HA 4.421 4.421 4.443 -0.022
RESID 10 (W): H 7.454 7.454 7.669 -0.215
RESID 11 (R): HA 3.898 3.898 4.286 -0.388
RESID 11 (R): H 7.694 7.694 6.840 0.854
N HA C CA CB H
RESID 5 (D): ----- -0.318 ----- ----- ----- -0.490
RESID 6 (P): ----- -0.252 ----- ----- ----- -----
RESID 7 (R): ----- -0.867 ----- ----- ----- -0.381
RESID 8 (C): ----- -0.017 ----- ----- ----- -0.185
RESID 9 (A): ----- -0.107 ----- ----- ----- 0.307
RESID 10 (W): ----- -0.022 ----- ----- ----- -0.215
RESID 11 (R): ----- -0.388 ----- ----- ----- 0.854
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: 8 Average Difference: 0.289 +/- 0.274 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: 0.538 ppm Count: 7 Average Difference: 0.138 +/- 0.562 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.540 -0.338
RESID 4 (S): H 7.502 7.502 8.342 -0.840
RESID 5 (D): HA 4.662 4.662 4.911 -0.249
RESID 5 (D): H 7.282 7.282 7.820 -0.538
RESID 6 (P): HA 4.122 4.122 4.334 -0.212
RESID 7 (R): HA 3.967 3.967 4.693 -0.726
RESID 7 (R): H 8.158 8.158 8.985 -0.827
RESID 8 (C): HA 4.103 4.103 4.493 -0.390
RESID 8 (C): H 7.513 7.513 7.645 -0.132
RESID 9 (A): HA 3.848 3.848 3.904 -0.056
RESID 9 (A): H 7.805 7.805 7.568 0.237
RESID 10 (W): HA 4.421 4.421 4.422 -0.001
RESID 10 (W): H 7.454 7.454 7.684 -0.230
RESID 11 (R): HA 3.898 3.898 4.252 -0.354
RESID 11 (R): H 7.694 7.694 6.993 0.701
N HA C CA CB H
RESID 5 (D): ----- -0.249 ----- ----- ----- -0.538
RESID 6 (P): ----- -0.212 ----- ----- ----- -----
RESID 7 (R): ----- -0.726 ----- ----- ----- -0.827
RESID 8 (C): ----- -0.390 ----- ----- ----- -0.132
RESID 9 (A): ----- -0.056 ----- ----- ----- 0.237
RESID 10 (W): ----- -0.001 ----- ----- ----- -0.230
RESID 11 (R): ----- -0.354 ----- ----- ----- 0.701
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 8 Average Difference: 0.291 +/- 0.224 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 7 Average Difference: 0.233 +/- 0.565 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.460 -0.258
RESID 4 (S): H 7.502 7.502 8.376 -0.874
RESID 5 (D): HA 4.662 4.662 5.055 -0.393
RESID 5 (D): H 7.282 7.282 7.900 -0.618
RESID 6 (P): HA 4.122 4.122 4.323 -0.201
RESID 7 (R): HA 3.967 3.967 4.368 -0.401
RESID 7 (R): H 8.158 8.158 8.300 -0.142
RESID 8 (C): HA 4.103 4.103 4.797 -0.694
RESID 8 (C): H 7.513 7.513 8.104 -0.591
RESID 9 (A): HA 3.848 3.848 4.043 -0.195
RESID 9 (A): H 7.805 7.805 8.697 -0.892
RESID 10 (W): HA 4.421 4.421 4.197 0.224
RESID 10 (W): H 7.454 7.454 7.835 -0.381
RESID 11 (R): HA 3.898 3.898 4.630 -0.732
RESID 11 (R): H 7.694 7.694 8.087 -0.393
N HA C CA CB H
RESID 5 (D): ----- -0.393 ----- ----- ----- -0.618
RESID 6 (P): ----- -0.201 ----- ----- ----- -----
RESID 7 (R): ----- -0.401 ----- ----- ----- -0.142
RESID 8 (C): ----- -0.694 ----- ----- ----- -0.591
RESID 9 (A): ----- -0.195 ----- ----- ----- -0.892
RESID 10 (W): ----- 0.224 ----- ----- ----- -0.381
RESID 11 (R): ----- -0.732 ----- ----- ----- -0.393
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 8 Average Difference: 0.331 +/- 0.305 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: 0.611 ppm Count: 7 Average Difference: 0.556 +/- 0.273 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.394 -0.192
RESID 4 (S): H 7.502 7.502 8.172 -0.670
RESID 5 (D): HA 4.662 4.662 4.855 -0.193
RESID 5 (D): H 7.282 7.282 7.657 -0.375
RESID 6 (P): HA 4.122 4.122 4.282 -0.160
RESID 7 (R): HA 3.967 3.967 4.440 -0.473
RESID 7 (R): H 8.158 8.158 8.703 -0.545
RESID 8 (C): HA 4.103 4.103 2.744 1.359
RESID 8 (C): H 7.513 7.513 7.780 -0.267
RESID 9 (A): HA 3.848 3.848 4.175 -0.327
RESID 9 (A): H 7.805 7.805 7.259 0.546
RESID 10 (W): HA 4.421 4.421 4.400 0.021
RESID 10 (W): H 7.454 7.454 7.612 -0.158
RESID 11 (R): HA 3.898 3.898 4.605 -0.707
RESID 11 (R): H 7.694 7.694 7.862 -0.168
N HA C CA CB H
RESID 5 (D): ----- -0.193 ----- ----- ----- -0.375
RESID 6 (P): ----- -0.160 ----- ----- ----- -----
RESID 7 (R): ----- -0.473 ----- ----- ----- -0.545
RESID 8 (C): ----- 1.359 ----- ----- ----- -0.267
RESID 9 (A): ----- -0.327 ----- ----- ----- 0.546
RESID 10 (W): ----- 0.021 ----- ----- ----- -0.158
RESID 11 (R): ----- -0.707 ----- ----- ----- -0.168
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.589 ppm Count: 8 Average Difference: 0.084 +/- 0.624 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: 0.433 ppm Count: 7 Average Difference: 0.234 +/- 0.393 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.536 -0.334
RESID 4 (S): H 7.502 7.502 8.102 -0.600
RESID 5 (D): HA 4.662 4.662 4.902 -0.240
RESID 5 (D): H 7.282 7.282 7.867 -0.585
RESID 6 (P): HA 4.122 4.122 4.341 -0.219
RESID 7 (R): HA 3.967 3.967 4.679 -0.712
RESID 7 (R): H 8.158 8.158 8.913 -0.755
RESID 8 (C): HA 4.103 4.103 5.156 -1.053
RESID 8 (C): H 7.513 7.513 7.815 -0.302
RESID 9 (A): HA 3.848 3.848 4.082 -0.234
RESID 9 (A): H 7.805 7.805 7.623 0.182
RESID 10 (W): HA 4.421 4.421 4.399 0.022
RESID 10 (W): H 7.454 7.454 8.103 -0.649
RESID 11 (R): HA 3.898 3.898 4.294 -0.396
RESID 11 (R): H 7.694 7.694 7.365 0.329
N HA C CA CB H
RESID 5 (D): ----- -0.240 ----- ----- ----- -0.585
RESID 6 (P): ----- -0.219 ----- ----- ----- -----
RESID 7 (R): ----- -0.712 ----- ----- ----- -0.755
RESID 8 (C): ----- -1.053 ----- ----- ----- -0.302
RESID 9 (A): ----- -0.234 ----- ----- ----- 0.182
RESID 10 (W): ----- 0.022 ----- ----- ----- -0.649
RESID 11 (R): ----- -0.396 ----- ----- ----- 0.329
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.506 ppm Count: 8 Average Difference: 0.396 +/- 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: 0.524 ppm Count: 7 Average Difference: 0.340 +/- 0.431 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.532 -0.330
RESID 4 (S): H 7.502 7.502 8.090 -0.588
RESID 5 (D): HA 4.662 4.662 4.855 -0.193
RESID 5 (D): H 7.282 7.282 7.939 -0.657
RESID 6 (P): HA 4.122 4.122 4.320 -0.198
RESID 7 (R): HA 3.967 3.967 4.525 -0.558
RESID 7 (R): H 8.158 8.158 8.764 -0.606
RESID 8 (C): HA 4.103 4.103 5.077 -0.974
RESID 8 (C): H 7.513 7.513 8.247 -0.734
RESID 9 (A): HA 3.848 3.848 4.173 -0.325
RESID 9 (A): H 7.805 7.805 7.473 0.332
RESID 10 (W): HA 4.421 4.421 4.295 0.126
RESID 10 (W): H 7.454 7.454 8.511 -1.057
RESID 11 (R): HA 3.898 3.898 4.374 -0.476
RESID 11 (R): H 7.694 7.694 8.393 -0.699
N HA C CA CB H
RESID 5 (D): ----- -0.193 ----- ----- ----- -0.657
RESID 6 (P): ----- -0.198 ----- ----- ----- -----
RESID 7 (R): ----- -0.558 ----- ----- ----- -0.606
RESID 8 (C): ----- -0.974 ----- ----- ----- -0.734
RESID 9 (A): ----- -0.325 ----- ----- ----- 0.332
RESID 10 (W): ----- 0.126 ----- ----- ----- -1.057
RESID 11 (R): ----- -0.476 ----- ----- ----- -0.699
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 8 Average Difference: 0.366 +/- 0.321 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: 0.697 ppm Count: 7 Average Difference: 0.573 +/- 0.429 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.387 -0.185
RESID 4 (S): H 7.502 7.502 8.159 -0.656
RESID 5 (D): HA 4.662 4.662 5.031 -0.369
RESID 5 (D): H 7.282 7.282 7.566 -0.284
RESID 6 (P): HA 4.122 4.122 4.370 -0.248
RESID 7 (R): HA 3.967 3.967 4.525 -0.558
RESID 7 (R): H 8.158 8.158 8.897 -0.739
RESID 8 (C): HA 4.103 4.103 5.093 -0.990
RESID 8 (C): H 7.513 7.513 7.695 -0.182
RESID 9 (A): HA 3.848 3.848 4.213 -0.365
RESID 9 (A): H 7.805 7.805 7.888 -0.083
RESID 10 (W): HA 4.421 4.421 4.303 0.118
RESID 10 (W): H 7.454 7.454 7.981 -0.527
RESID 11 (R): HA 3.898 3.898 4.325 -0.427
RESID 11 (R): H 7.694 7.694 7.746 -0.052
N HA C CA CB H
RESID 5 (D): ----- -0.369 ----- ----- ----- -0.284
RESID 6 (P): ----- -0.248 ----- ----- ----- -----
RESID 7 (R): ----- -0.558 ----- ----- ----- -0.739
RESID 8 (C): ----- -0.990 ----- ----- ----- -0.182
RESID 9 (A): ----- -0.365 ----- ----- ----- -0.083
RESID 10 (W): ----- 0.118 ----- ----- ----- -0.527
RESID 11 (R): ----- -0.427 ----- ----- ----- -0.052
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 8 Average Difference: 0.378 +/- 0.318 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: 0.444 ppm Count: 7 Average Difference: 0.361 +/- 0.279 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.480 -0.278
RESID 4 (S): H 7.502 7.502 8.041 -0.539
RESID 5 (D): HA 4.662 4.662 5.148 -0.486
RESID 5 (D): H 7.282 7.282 7.777 -0.495
RESID 6 (P): HA 4.122 4.122 4.196 -0.074
RESID 7 (R): HA 3.967 3.967 4.460 -0.493
RESID 7 (R): H 8.158 8.158 8.579 -0.421
RESID 8 (C): HA 4.103 4.103 4.721 -0.618
RESID 8 (C): H 7.513 7.513 8.187 -0.674
RESID 9 (A): HA 3.848 3.848 4.083 -0.235
RESID 9 (A): H 7.805 7.805 7.882 -0.077
RESID 10 (W): HA 4.421 4.421 4.393 0.028
RESID 10 (W): H 7.454 7.454 8.033 -0.579
RESID 11 (R): HA 3.898 3.898 3.794 0.104
RESID 11 (R): H 7.694 7.694 6.784 0.910
N HA C CA CB H
RESID 5 (D): ----- -0.486 ----- ----- ----- -0.495
RESID 6 (P): ----- -0.074 ----- ----- ----- -----
RESID 7 (R): ----- -0.493 ----- ----- ----- -0.421
RESID 8 (C): ----- -0.618 ----- ----- ----- -0.674
RESID 9 (A): ----- -0.235 ----- ----- ----- -0.077
RESID 10 (W): ----- 0.028 ----- ----- ----- -0.579
RESID 11 (R): ----- 0.104 ----- ----- ----- 0.910
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: 8 Average Difference: 0.257 +/- 0.263 ppm
DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 7 Average Difference: 0.268 +/- 0.553 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.536 -0.334
RESID 4 (S): H 7.502 7.502 8.265 -0.763
RESID 5 (D): HA 4.662 4.662 4.959 -0.297
RESID 5 (D): H 7.282 7.282 7.821 -0.539
RESID 6 (P): HA 4.122 4.122 4.457 -0.335
RESID 7 (R): HA 3.967 3.967 4.565 -0.598
RESID 7 (R): H 8.158 8.158 8.749 -0.591
RESID 8 (C): HA 4.103 4.103 5.109 -1.006
RESID 8 (C): H 7.513 7.513 8.581 -1.068
RESID 9 (A): HA 3.848 3.848 4.086 -0.238
RESID 9 (A): H 7.805 7.805 7.745 0.060
RESID 10 (W): HA 4.421 4.421 4.281 0.140
RESID 10 (W): H 7.454 7.454 8.601 -1.147
RESID 11 (R): HA 3.898 3.898 4.395 -0.497
RESID 11 (R): H 7.694 7.694 8.432 -0.738
N HA C CA CB H
RESID 5 (D): ----- -0.297 ----- ----- ----- -0.539
RESID 6 (P): ----- -0.335 ----- ----- ----- -----
RESID 7 (R): ----- -0.598 ----- ----- ----- -0.591
RESID 8 (C): ----- -1.006 ----- ----- ----- -1.068
RESID 9 (A): ----- -0.238 ----- ----- ----- 0.060
RESID 10 (W): ----- 0.140 ----- ----- ----- -1.147
RESID 11 (R): ----- -0.497 ----- ----- ----- -0.738
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 8 Average Difference: 0.396 +/- 0.328 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: 0.777 ppm Count: 7 Average Difference: 0.684 +/- 0.399 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.661 -0.459
RESID 4 (S): H 7.502 7.502 8.295 -0.793
RESID 5 (D): HA 4.662 4.662 5.004 -0.342
RESID 5 (D): H 7.282 7.282 8.166 -0.884
RESID 6 (P): HA 4.122 4.122 4.324 -0.202
RESID 7 (R): HA 3.967 3.967 4.550 -0.583
RESID 7 (R): H 8.158 8.158 8.453 -0.295
RESID 8 (C): HA 4.103 4.103 4.422 -0.319
RESID 8 (C): H 7.513 7.513 8.355 -0.842
RESID 9 (A): HA 3.848 3.848 4.043 -0.195
RESID 9 (A): H 7.805 7.805 8.486 -0.681
RESID 10 (W): HA 4.421 4.421 4.423 -0.002
RESID 10 (W): H 7.454 7.454 7.608 -0.154
RESID 11 (R): HA 3.898 3.898 4.582 -0.684
RESID 11 (R): H 7.694 7.694 7.302 0.392
N HA C CA CB H
RESID 5 (D): ----- -0.342 ----- ----- ----- -0.884
RESID 6 (P): ----- -0.202 ----- ----- ----- -----
RESID 7 (R): ----- -0.583 ----- ----- ----- -0.295
RESID 8 (C): ----- -0.319 ----- ----- ----- -0.842
RESID 9 (A): ----- -0.195 ----- ----- ----- -0.681
RESID 10 (W): ----- -0.002 ----- ----- ----- -0.154
RESID 11 (R): ----- -0.684 ----- ----- ----- 0.392
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 8 Average Difference: 0.348 +/- 0.222 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: 0.638 ppm Count: 7 Average Difference: 0.465 +/- 0.471 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 4 (S): HA 4.202 4.202 4.612 -0.410
RESID 4 (S): H 7.502 7.502 8.144 -0.642
RESID 5 (D): HA 4.662 4.662 5.058 -0.396
RESID 5 (D): H 7.282 7.282 8.122 -0.840
RESID 6 (P): HA 4.122 4.122 4.333 -0.211
RESID 7 (R): HA 3.967 3.967 4.332 -0.365
RESID 7 (R): H 8.158 8.158 8.520 -0.362
RESID 8 (C): HA 4.103 4.103 4.545 -0.442
RESID 8 (C): H 7.513 7.513 8.529 -1.016
RESID 9 (A): HA 3.848 3.848 4.456 -0.608
RESID 9 (A): H 7.805 7.805 7.474 0.331
RESID 10 (W): HA 4.421 4.421 4.496 -0.075
RESID 10 (W): H 7.454 7.454 7.924 -0.470
RESID 11 (R): HA 3.898 3.898 4.447 -0.549
RESID 11 (R): H 7.694 7.694 7.470 0.224
N HA C CA CB H
RESID 5 (D): ----- -0.396 ----- ----- ----- -0.840
RESID 6 (P): ----- -0.211 ----- ----- ----- -----
RESID 7 (R): ----- -0.365 ----- ----- ----- -0.362
RESID 8 (C): ----- -0.442 ----- ----- ----- -1.016
RESID 9 (A): ----- -0.608 ----- ----- ----- 0.331
RESID 10 (W): ----- -0.075 ----- ----- ----- -0.470
RESID 11 (R): ----- -0.549 ----- ----- ----- 0.224
DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 8 Average Difference: 0.382 +/- 0.172 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: 0.617 ppm Count: 7 Average Difference: 0.397 +/- 0.510 ppm