For BMRB entry 25558:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.500 -3.200
RESID 8 (K): C 174.200 174.200 175.254 -1.054
RESID 8 (K): CA 54.400 54.400 55.342 -0.942
RESID 8 (K): CB 36.000 36.000 33.081 2.919
RESID 12 (T): N 118.100 118.100 116.230 1.870
RESID 12 (T): C 172.500 172.500 172.144 0.356
RESID 12 (T): CA 63.100 63.100 61.972 1.128
RESID 12 (T): CB 68.900 68.900 70.873 -1.973
RESID 13 (K): C 174.200 174.200 174.744 -0.544
RESID 13 (K): CA 54.400 54.400 54.994 -0.594
RESID 13 (K): CB 36.000 36.000 35.408 0.592
N HA C CA CB H
RESID 12 (T): 1.870 ----- 0.356 1.128 -1.973 -----
RESID 13 (K): ----- ----- -0.544 -0.594 0.592 -----
DATA CS_STAT_INFO N RMS: 2.621 ppm Count: 2 Average Difference: 0.665 +/- 3.585 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.715 ppm Count: 3 Average Difference: 0.414 +/- 0.714 ppm
DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 3 Average Difference: 0.136 +/- 1.108 ppm
DATA CS_STAT_INFO CB RMS: 2.063 ppm Count: 3 Average Difference: -0.513 +/- 2.447 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.793 -2.493
RESID 8 (K): C 174.200 174.200 175.230 -1.030
RESID 8 (K): CA 54.400 54.400 55.355 -0.955
RESID 8 (K): CB 36.000 36.000 33.830 2.170
RESID 12 (T): N 118.100 118.100 116.387 1.713
RESID 12 (T): C 172.500 172.500 172.262 0.238
RESID 12 (T): CA 63.100 63.100 61.548 1.552
RESID 12 (T): CB 68.900 68.900 70.967 -2.067
RESID 13 (K): C 174.200 174.200 174.079 0.121
RESID 13 (K): CA 54.400 54.400 55.591 -1.191
RESID 13 (K): CB 36.000 36.000 35.610 0.390
N HA C CA CB H
RESID 12 (T): 1.713 ----- 0.238 1.552 -2.067 -----
RESID 13 (K): ----- ----- 0.121 -1.191 0.390 -----
DATA CS_STAT_INFO N RMS: 2.139 ppm Count: 2 Average Difference: 0.390 +/- 2.974 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.614 ppm Count: 3 Average Difference: 0.224 +/- 0.701 ppm
DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 3 Average Difference: 0.198 +/- 1.520 ppm
DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 3 Average Difference: -0.164 +/- 2.128 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.255 -1.955
RESID 8 (K): C 174.200 174.200 175.075 -0.875
RESID 8 (K): CA 54.400 54.400 55.057 -0.657
RESID 8 (K): CB 36.000 36.000 34.568 1.432
RESID 12 (T): N 118.100 118.100 116.819 1.281
RESID 12 (T): C 172.500 172.500 172.347 0.153
RESID 12 (T): CA 63.100 63.100 61.788 1.312
RESID 12 (T): CB 68.900 68.900 70.816 -1.915
RESID 13 (K): C 174.200 174.200 174.210 -0.010
RESID 13 (K): CA 54.400 54.400 55.226 -0.826
RESID 13 (K): CB 36.000 36.000 35.585 0.415
N HA C CA CB H
RESID 12 (T): 1.281 ----- 0.153 1.312 -1.915 -----
RESID 13 (K): ----- ----- -0.010 -0.826 0.415 -----
DATA CS_STAT_INFO N RMS: 1.653 ppm Count: 2 Average Difference: 0.337 +/- 2.288 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.513 ppm Count: 3 Average Difference: 0.244 +/- 0.553 ppm
DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 3 Average Difference: 0.057 +/- 1.189 ppm
DATA CS_STAT_INFO CB RMS: 1.401 ppm Count: 3 Average Difference: 0.023 +/- 1.716 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 126.978 -1.678
RESID 8 (K): C 174.200 174.200 175.397 -1.197
RESID 8 (K): CA 54.400 54.400 55.053 -0.653
RESID 8 (K): CB 36.000 36.000 34.423 1.577
RESID 12 (T): N 118.100 118.100 117.083 1.017
RESID 12 (T): C 172.500 172.500 172.486 0.014
RESID 12 (T): CA 63.100 63.100 61.798 1.302
RESID 12 (T): CB 68.900 68.900 71.190 -2.290
RESID 13 (K): C 174.200 174.200 174.514 -0.314
RESID 13 (K): CA 54.400 54.400 55.061 -0.661
RESID 13 (K): CB 36.000 36.000 35.542 0.458
N HA C CA CB H
RESID 12 (T): 1.017 ----- 0.014 1.302 -2.290 -----
RESID 13 (K): ----- ----- -0.314 -0.661 0.458 -----
DATA CS_STAT_INFO N RMS: 1.387 ppm Count: 2 Average Difference: 0.330 +/- 1.906 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.715 ppm Count: 3 Average Difference: 0.499 +/- 0.626 ppm
DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 3 Average Difference: 0.004 +/- 1.131 ppm
DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 3 Average Difference: 0.085 +/- 1.990 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 126.945 -1.645
RESID 8 (K): C 174.200 174.200 175.269 -1.069
RESID 8 (K): CA 54.400 54.400 55.240 -0.840
RESID 8 (K): CB 36.000 36.000 34.305 1.695
RESID 12 (T): N 118.100 118.100 116.145 1.955
RESID 12 (T): C 172.500 172.500 172.127 0.373
RESID 12 (T): CA 63.100 63.100 62.135 0.965
RESID 12 (T): CB 68.900 68.900 70.693 -1.793
RESID 13 (K): C 174.200 174.200 174.325 -0.125
RESID 13 (K): CA 54.400 54.400 55.345 -0.945
RESID 13 (K): CB 36.000 36.000 35.624 0.376
N HA C CA CB H
RESID 12 (T): 1.955 ----- 0.373 0.965 -1.793 -----
RESID 13 (K): ----- ----- -0.125 -0.945 0.376 -----
DATA CS_STAT_INFO N RMS: 1.807 ppm Count: 2 Average Difference: -0.155 +/- 2.546 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.658 ppm Count: 3 Average Difference: 0.274 +/- 0.732 ppm
DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 3 Average Difference: 0.273 +/- 1.074 ppm
DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 3 Average Difference: -0.093 +/- 1.761 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.056 -1.756
RESID 8 (K): C 174.200 174.200 175.097 -0.897
RESID 8 (K): CA 54.400 54.400 55.285 -0.885
RESID 8 (K): CB 36.000 36.000 34.479 1.521
RESID 12 (T): N 118.100 118.100 116.790 1.310
RESID 12 (T): C 172.500 172.500 172.632 -0.132
RESID 12 (T): CA 63.100 63.100 61.774 1.326
RESID 12 (T): CB 68.900 68.900 70.860 -1.960
RESID 13 (K): C 174.200 174.200 174.987 -0.787
RESID 13 (K): CA 54.400 54.400 55.006 -0.606
RESID 13 (K): CB 36.000 36.000 35.009 0.991
N HA C CA CB H
RESID 12 (T): 1.310 ----- -0.132 1.326 -1.960 -----
RESID 13 (K): ----- ----- -0.787 -0.606 0.991 -----
DATA CS_STAT_INFO N RMS: 1.549 ppm Count: 2 Average Difference: 0.223 +/- 2.168 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.693 ppm Count: 3 Average Difference: 0.605 +/- 0.414 ppm
DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 3 Average Difference: 0.055 +/- 1.204 ppm
DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 3 Average Difference: -0.184 +/- 1.875 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.365 -2.065
RESID 8 (K): C 174.200 174.200 175.435 -1.235
RESID 8 (K): CA 54.400 54.400 55.512 -1.112
RESID 8 (K): CB 36.000 36.000 33.876 2.124
RESID 12 (T): N 118.100 118.100 116.449 1.651
RESID 12 (T): C 172.500 172.500 172.245 0.255
RESID 12 (T): CA 63.100 63.100 62.042 1.058
RESID 12 (T): CB 68.900 68.900 71.479 -2.579
RESID 13 (K): C 174.200 174.200 174.747 -0.547
RESID 13 (K): CA 54.400 54.400 55.108 -0.708
RESID 13 (K): CB 36.000 36.000 35.338 0.662
N HA C CA CB H
RESID 12 (T): 1.651 ----- 0.255 1.058 -2.579 -----
RESID 13 (K): ----- ----- -0.547 -0.708 0.662 -----
DATA CS_STAT_INFO N RMS: 1.869 ppm Count: 2 Average Difference: 0.207 +/- 2.628 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 3 Average Difference: 0.509 +/- 0.746 ppm
DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 3 Average Difference: 0.254 +/- 1.154 ppm
DATA CS_STAT_INFO CB RMS: 1.967 ppm Count: 3 Average Difference: -0.069 +/- 2.407 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.941 -2.641
RESID 8 (K): C 174.200 174.200 175.158 -0.958
RESID 8 (K): CA 54.400 54.400 54.902 -0.502
RESID 8 (K): CB 36.000 36.000 34.181 1.819
RESID 12 (T): N 118.100 118.100 116.365 1.735
RESID 12 (T): C 172.500 172.500 172.467 0.033
RESID 12 (T): CA 63.100 63.100 61.310 1.790
RESID 12 (T): CB 68.900 68.900 71.270 -2.370
RESID 13 (K): C 174.200 174.200 175.038 -0.838
RESID 13 (K): CA 54.400 54.400 54.974 -0.574
RESID 13 (K): CB 36.000 36.000 35.885 0.115
N HA C CA CB H
RESID 12 (T): 1.735 ----- 0.033 1.790 -2.370 -----
RESID 13 (K): ----- ----- -0.838 -0.574 0.115 -----
DATA CS_STAT_INFO N RMS: 2.234 ppm Count: 2 Average Difference: 0.453 +/- 3.094 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.735 ppm Count: 3 Average Difference: 0.588 +/- 0.541 ppm
DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 3 Average Difference: -0.238 +/- 1.345 ppm
DATA CS_STAT_INFO CB RMS: 1.726 ppm Count: 3 Average Difference: 0.146 +/- 2.107 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.006 -2.706
RESID 8 (K): C 174.200 174.200 175.526 -1.326
RESID 8 (K): CA 54.400 54.400 54.622 -0.222
RESID 8 (K): CB 36.000 36.000 34.123 1.877
RESID 12 (T): N 118.100 118.100 117.467 0.633
RESID 12 (T): C 172.500 172.500 172.450 0.050
RESID 12 (T): CA 63.100 63.100 61.596 1.504
RESID 12 (T): CB 68.900 68.900 70.997 -2.097
RESID 13 (K): C 174.200 174.200 175.152 -0.952
RESID 13 (K): CA 54.400 54.400 54.907 -0.507
RESID 13 (K): CB 36.000 36.000 35.316 0.684
N HA C CA CB H
RESID 12 (T): 0.633 ----- 0.050 1.504 -2.097 -----
RESID 13 (K): ----- ----- -0.952 -0.507 0.684 -----
DATA CS_STAT_INFO N RMS: 1.965 ppm Count: 2 Average Difference: 1.036 +/- 2.361 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 3 Average Difference: 0.743 +/- 0.711 ppm
DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 3 Average Difference: -0.258 +/- 1.088 ppm
DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 3 Average Difference: -0.155 +/- 2.039 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.270 -2.970
RESID 8 (K): C 174.200 174.200 175.091 -0.891
RESID 8 (K): CA 54.400 54.400 54.820 -0.420
RESID 8 (K): CB 36.000 36.000 33.950 2.050
RESID 12 (T): N 118.100 118.100 118.077 0.023
RESID 12 (T): C 172.500 172.500 172.733 -0.233
RESID 12 (T): CA 63.100 63.100 61.624 1.476
RESID 12 (T): CB 68.900 68.900 70.057 -1.157
RESID 13 (K): C 174.200 174.200 174.856 -0.656
RESID 13 (K): CA 54.400 54.400 54.653 -0.253
RESID 13 (K): CB 36.000 36.000 35.388 0.612
N HA C CA CB H
RESID 12 (T): 0.023 ----- -0.233 1.476 -1.157 -----
RESID 13 (K): ----- ----- -0.656 -0.253 0.612 -----
DATA CS_STAT_INFO N RMS: 2.100 ppm Count: 2 Average Difference: 1.474 +/- 2.116 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.653 ppm Count: 3 Average Difference: 0.593 +/- 0.333 ppm
DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 3 Average Difference: -0.268 +/- 1.049 ppm
DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 3 Average Difference: -0.502 +/- 1.606 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.555 -3.255
RESID 8 (K): C 174.200 174.200 175.267 -1.067
RESID 8 (K): CA 54.400 54.400 55.139 -0.739
RESID 8 (K): CB 36.000 36.000 33.776 2.224
RESID 12 (T): N 118.100 118.100 117.523 0.577
RESID 12 (T): C 172.500 172.500 172.637 -0.137
RESID 12 (T): CA 63.100 63.100 61.948 1.152
RESID 12 (T): CB 68.900 68.900 70.589 -1.689
RESID 13 (K): C 174.200 174.200 175.169 -0.969
RESID 13 (K): CA 54.400 54.400 54.806 -0.406
RESID 13 (K): CB 36.000 36.000 34.822 1.178
N HA C CA CB H
RESID 12 (T): 0.577 ----- -0.137 1.152 -1.689 -----
RESID 13 (K): ----- ----- -0.969 -0.406 1.178 -----
DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 2 Average Difference: 1.339 +/- 2.710 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 3 Average Difference: 0.724 +/- 0.511 ppm
DATA CS_STAT_INFO CA RMS: 0.824 ppm Count: 3 Average Difference: -0.002 +/- 1.009 ppm
DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 3 Average Difference: -0.571 +/- 2.026 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.919 -2.619
RESID 8 (K): C 174.200 174.200 175.000 -0.800
RESID 8 (K): CA 54.400 54.400 55.258 -0.858
RESID 8 (K): CB 36.000 36.000 34.455 1.545
RESID 12 (T): N 118.100 118.100 118.113 -0.013
RESID 12 (T): C 172.500 172.500 172.988 -0.488
RESID 12 (T): CA 63.100 63.100 61.711 1.389
RESID 12 (T): CB 68.900 68.900 70.135 -1.235
RESID 13 (K): C 174.200 174.200 174.638 -0.438
RESID 13 (K): CA 54.400 54.400 54.645 -0.245
RESID 13 (K): CB 36.000 36.000 35.458 0.542
N HA C CA CB H
RESID 12 (T): -0.013 ----- -0.488 1.389 -1.235 -----
RESID 13 (K): ----- ----- -0.438 -0.245 0.542 -----
DATA CS_STAT_INFO N RMS: 1.852 ppm Count: 2 Average Difference: 1.316 +/- 1.843 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.597 ppm Count: 3 Average Difference: 0.575 +/- 0.196 ppm
DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 3 Average Difference: -0.095 +/- 1.162 ppm
DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 3 Average Difference: -0.284 +/- 1.408 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.681 -2.381
RESID 8 (K): C 174.200 174.200 174.882 -0.682
RESID 8 (K): CA 54.400 54.400 55.191 -0.791
RESID 8 (K): CB 36.000 36.000 34.185 1.815
RESID 12 (T): N 118.100 118.100 117.195 0.905
RESID 12 (T): C 172.500 172.500 172.663 -0.163
RESID 12 (T): CA 63.100 63.100 61.505 1.595
RESID 12 (T): CB 68.900 68.900 70.524 -1.624
RESID 13 (K): C 174.200 174.200 174.624 -0.424
RESID 13 (K): CA 54.400 54.400 55.288 -0.888
RESID 13 (K): CB 36.000 36.000 35.676 0.324
N HA C CA CB H
RESID 12 (T): 0.905 ----- -0.163 1.595 -1.624 -----
RESID 13 (K): ----- ----- -0.424 -0.888 0.324 -----
DATA CS_STAT_INFO N RMS: 1.801 ppm Count: 2 Average Difference: 0.738 +/- 2.324 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.473 ppm Count: 3 Average Difference: 0.423 +/- 0.260 ppm
DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 3 Average Difference: 0.028 +/- 1.407 ppm
DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 3 Average Difference: -0.172 +/- 1.724 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.315 -3.015
RESID 8 (K): C 174.200 174.200 175.081 -0.881
RESID 8 (K): CA 54.400 54.400 54.917 -0.517
RESID 8 (K): CB 36.000 36.000 34.223 1.777
RESID 12 (T): N 118.100 118.100 117.426 0.674
RESID 12 (T): C 172.500 172.500 172.720 -0.220
RESID 12 (T): CA 63.100 63.100 61.233 1.867
RESID 12 (T): CB 68.900 68.900 70.678 -1.778
RESID 13 (K): C 174.200 174.200 174.477 -0.277
RESID 13 (K): CA 54.400 54.400 55.062 -0.662
RESID 13 (K): CB 36.000 36.000 36.014 -0.014
N HA C CA CB H
RESID 12 (T): 0.674 ----- -0.220 1.867 -1.778 -----
RESID 13 (K): ----- ----- -0.277 -0.662 -0.014 -----
DATA CS_STAT_INFO N RMS: 2.185 ppm Count: 2 Average Difference: 1.171 +/- 2.609 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.548 ppm Count: 3 Average Difference: 0.459 +/- 0.366 ppm
DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 3 Average Difference: -0.230 +/- 1.420 ppm
DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 3 Average Difference: 0.005 +/- 1.778 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 127.935 -2.635
RESID 8 (K): C 174.200 174.200 175.314 -1.114
RESID 8 (K): CA 54.400 54.400 55.262 -0.862
RESID 8 (K): CB 36.000 36.000 33.758 2.242
RESID 12 (T): N 118.100 118.100 117.610 0.490
RESID 12 (T): C 172.500 172.500 172.829 -0.329
RESID 12 (T): CA 63.100 63.100 61.475 1.625
RESID 12 (T): CB 68.900 68.900 70.206 -1.306
RESID 13 (K): C 174.200 174.200 175.042 -0.842
RESID 13 (K): CA 54.400 54.400 55.058 -0.658
RESID 13 (K): CB 36.000 36.000 35.395 0.605
N HA C CA CB H
RESID 12 (T): 0.490 ----- -0.329 1.625 -1.306 -----
RESID 13 (K): ----- ----- -0.842 -0.658 0.605 -----
DATA CS_STAT_INFO N RMS: 1.895 ppm Count: 2 Average Difference: 1.072 +/- 2.210 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 3 Average Difference: 0.762 +/- 0.399 ppm
DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 3 Average Difference: -0.035 +/- 1.381 ppm
DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 3 Average Difference: -0.514 +/- 1.776 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.601 -3.301
RESID 8 (K): C 174.200 174.200 175.333 -1.133
RESID 8 (K): CA 54.400 54.400 56.111 -1.711
RESID 8 (K): CB 36.000 36.000 32.988 3.012
RESID 12 (T): N 118.100 118.100 117.184 0.916
RESID 12 (T): C 172.500 172.500 172.459 0.041
RESID 12 (T): CA 63.100 63.100 61.806 1.294
RESID 12 (T): CB 68.900 68.900 71.171 -2.271
RESID 13 (K): C 174.200 174.200 174.952 -0.752
RESID 13 (K): CA 54.400 54.400 54.528 -0.128
RESID 13 (K): CB 36.000 36.000 35.772 0.228
N HA C CA CB H
RESID 12 (T): 0.916 ----- 0.041 1.294 -2.271 -----
RESID 13 (K): ----- ----- -0.752 -0.128 0.228 -----
DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 2 Average Difference: 1.192 +/- 2.982 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.785 ppm Count: 3 Average Difference: 0.615 +/- 0.599 ppm
DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 3 Average Difference: 0.182 +/- 1.503 ppm
DATA CS_STAT_INFO CB RMS: 2.182 ppm Count: 3 Average Difference: -0.323 +/- 2.643 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 126.559 -1.259
RESID 8 (K): C 174.200 174.200 174.838 -0.638
RESID 8 (K): CA 54.400 54.400 55.220 -0.820
RESID 8 (K): CB 36.000 36.000 34.720 1.280
RESID 12 (T): N 118.100 118.100 116.661 1.439
RESID 12 (T): C 172.500 172.500 172.369 0.131
RESID 12 (T): CA 63.100 63.100 61.909 1.191
RESID 12 (T): CB 68.900 68.900 71.131 -2.231
RESID 13 (K): C 174.200 174.200 174.801 -0.601
RESID 13 (K): CA 54.400 54.400 54.653 -0.252
RESID 13 (K): CB 36.000 36.000 35.788 0.212
N HA C CA CB H
RESID 12 (T): 1.439 ----- 0.131 1.191 -2.231 -----
RESID 13 (K): ----- ----- -0.601 -0.252 0.212 -----
DATA CS_STAT_INFO N RMS: 1.352 ppm Count: 2 Average Difference: -0.090 +/- 1.908 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.512 ppm Count: 3 Average Difference: 0.369 +/- 0.434 ppm
DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 3 Average Difference: -0.039 +/- 1.037 ppm
DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 3 Average Difference: 0.247 +/- 1.800 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.816 -3.516
RESID 8 (K): C 174.200 174.200 175.279 -1.079
RESID 8 (K): CA 54.400 54.400 55.547 -1.147
RESID 8 (K): CB 36.000 36.000 33.069 2.931
RESID 12 (T): N 118.100 118.100 117.368 0.732
RESID 12 (T): C 172.500 172.500 172.145 0.355
RESID 12 (T): CA 63.100 63.100 61.852 1.248
RESID 12 (T): CB 68.900 68.900 70.941 -2.041
RESID 13 (K): C 174.200 174.200 175.007 -0.807
RESID 13 (K): CA 54.400 54.400 54.892 -0.491
RESID 13 (K): CB 36.000 36.000 35.697 0.304
N HA C CA CB H
RESID 12 (T): 0.732 ----- 0.355 1.248 -2.041 -----
RESID 13 (K): ----- ----- -0.807 -0.491 0.304 -----
DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 2 Average Difference: 1.392 +/- 3.004 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 3 Average Difference: 0.510 +/- 0.762 ppm
DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 3 Average Difference: 0.130 +/- 1.238 ppm
DATA CS_STAT_INFO CB RMS: 2.070 ppm Count: 3 Average Difference: -0.398 +/- 2.487 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 128.062 -2.762
RESID 8 (K): C 174.200 174.200 175.296 -1.096
RESID 8 (K): CA 54.400 54.400 55.085 -0.685
RESID 8 (K): CB 36.000 36.000 34.460 1.540
RESID 12 (T): N 118.100 118.100 116.896 1.204
RESID 12 (T): C 172.500 172.500 172.219 0.281
RESID 12 (T): CA 63.100 63.100 61.792 1.308
RESID 12 (T): CB 68.900 68.900 70.989 -2.089
RESID 13 (K): C 174.200 174.200 174.722 -0.522
RESID 13 (K): CA 54.400 54.400 55.101 -0.701
RESID 13 (K): CB 36.000 36.000 35.666 0.334
N HA C CA CB H
RESID 12 (T): 1.204 ----- 0.281 1.308 -2.089 -----
RESID 13 (K): ----- ----- -0.522 -0.701 0.334 -----
DATA CS_STAT_INFO N RMS: 2.131 ppm Count: 2 Average Difference: 0.779 +/- 2.804 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.719 ppm Count: 3 Average Difference: 0.446 +/- 0.692 ppm
DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 3 Average Difference: 0.026 +/- 1.155 ppm
DATA CS_STAT_INFO CB RMS: 1.511 ppm Count: 3 Average Difference: 0.071 +/- 1.848 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 8 (K): N 125.300 125.300 129.602 -4.302
RESID 8 (K): C 174.200 174.200 175.044 -0.844
RESID 8 (K): CA 54.400 54.400 55.127 -0.727
RESID 8 (K): CB 36.000 36.000 33.208 2.792
RESID 12 (T): N 118.100 118.100 117.318 0.782
RESID 12 (T): C 172.500 172.500 172.438 0.062
RESID 12 (T): CA 63.100 63.100 61.328 1.772
RESID 12 (T): CB 68.900 68.900 71.161 -2.261
RESID 13 (K): C 174.200 174.200 174.751 -0.551
RESID 13 (K): CA 54.400 54.400 54.901 -0.501
RESID 13 (K): CB 36.000 36.000 35.384 0.616
N HA C CA CB H
RESID 12 (T): 0.782 ----- 0.062 1.772 -2.261 -----
RESID 13 (K): ----- ----- -0.551 -0.501 0.616 -----
DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 2 Average Difference: 1.760 +/- 3.595 ppm
DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm
DATA CS_STAT_INFO C RMS: 0.583 ppm Count: 3 Average Difference: 0.444 +/- 0.462 ppm
DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 3 Average Difference: -0.181 +/- 1.382 ppm
DATA CS_STAT_INFO CB RMS: 2.105 ppm Count: 3 Average Difference: -0.383 +/- 2.535 ppm
DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm