For BMRB entry 19536:
############################################################################
For conformer 1:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.398 0.092
RESID -3 (P): C 177.582 177.582 178.971 -1.389
RESID -3 (P): CA 63.461 63.461 64.400 -0.939
RESID -3 (P): CB 32.217 32.217 31.945 0.272
RESID -2 (G): N 110.101 110.101 106.432 3.669
RESID -2 (G): C 174.480 174.480 174.496 -0.016
RESID -2 (G): CA 45.309 45.309 44.931 0.378
RESID -2 (G): H 8.715 8.715 8.656 0.059
N HA C CA CB H
RESID -2 (G): 3.669 ----- -0.016 0.378 ----- 0.059
DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 75 Average Difference: -0.101 +/- 2.292 ppm
DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 88 Average Difference: -0.023 +/- 0.201 ppm
DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 76 Average Difference: -0.185 +/- 0.888 ppm
DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 81 Average Difference: -0.070 +/- 0.886 ppm
DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 74 Average Difference: 0.237 +/- 0.888 ppm
DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 75 Average Difference: -0.101 +/- 0.483 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.485 0.005
RESID -3 (P): C 177.582 177.582 176.653 0.929
RESID -3 (P): CA 63.461 63.461 63.165 0.296
RESID -3 (P): CB 32.217 32.217 32.247 -0.030
RESID -2 (G): N 110.101 110.101 106.814 3.287
RESID -2 (G): C 174.480 174.480 173.580 0.900
RESID -2 (G): CA 45.309 45.309 44.481 0.828
RESID -2 (G): H 8.715 8.715 7.728 0.987
N HA C CA CB H
RESID -2 (G): 3.287 ----- 0.900 0.828 ----- 0.987
DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 75 Average Difference: -0.157 +/- 2.298 ppm
DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 88 Average Difference: -0.028 +/- 0.204 ppm
DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 76 Average Difference: -0.224 +/- 0.814 ppm
DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 81 Average Difference: -0.165 +/- 0.921 ppm
DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 74 Average Difference: 0.197 +/- 0.841 ppm
DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 75 Average Difference: -0.141 +/- 0.473 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.485 0.005
RESID -3 (P): C 177.582 177.582 176.981 0.601
RESID -3 (P): CA 63.461 63.461 62.930 0.531
RESID -3 (P): CB 32.217 32.217 32.175 0.042
RESID -2 (G): N 110.101 110.101 106.487 3.614
RESID -2 (G): C 174.480 174.480 174.580 -0.100
RESID -2 (G): CA 45.309 45.309 45.323 -0.014
RESID -2 (G): H 8.715 8.715 8.598 0.117
N HA C CA CB H
RESID -2 (G): 3.614 ----- -0.100 -0.014 ----- 0.117
DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 75 Average Difference: -0.228 +/- 2.364 ppm
DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 88 Average Difference: -0.032 +/- 0.191 ppm
DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 76 Average Difference: -0.217 +/- 0.803 ppm
DATA CS_STAT_INFO CA RMS: 0.880 ppm Count: 81 Average Difference: -0.130 +/- 0.875 ppm
DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 74 Average Difference: 0.231 +/- 0.862 ppm
DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 75 Average Difference: -0.140 +/- 0.487 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.551 -0.061
RESID -3 (P): C 177.582 177.582 177.596 -0.014
RESID -3 (P): CA 63.461 63.461 63.044 0.417
RESID -3 (P): CB 32.217 32.217 32.281 -0.064
RESID -2 (G): N 110.101 110.101 108.998 1.103
RESID -2 (G): C 174.480 174.480 173.995 0.485
RESID -2 (G): CA 45.309 45.309 44.303 1.006
RESID -2 (G): H 8.715 8.715 7.873 0.842
N HA C CA CB H
RESID -2 (G): 1.103 ----- 0.485 1.006 ----- 0.842
DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 75 Average Difference: -0.020 +/- 2.189 ppm
DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 88 Average Difference: -0.034 +/- 0.207 ppm
DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 76 Average Difference: -0.184 +/- 0.858 ppm
DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 81 Average Difference: -0.104 +/- 0.882 ppm
DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 74 Average Difference: 0.209 +/- 0.874 ppm
DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 75 Average Difference: -0.119 +/- 0.483 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.442 0.048
RESID -3 (P): C 177.582 177.582 177.578 0.004
RESID -3 (P): CA 63.461 63.461 62.904 0.557
RESID -3 (P): CB 32.217 32.217 32.445 -0.228
RESID -2 (G): N 110.101 110.101 109.423 0.678
RESID -2 (G): C 174.480 174.480 174.608 -0.128
RESID -2 (G): CA 45.309 45.309 45.852 -0.543
RESID -2 (G): H 8.715 8.715 8.808 -0.093
N HA C CA CB H
RESID -2 (G): 0.678 ----- -0.128 -0.543 ----- -0.093
DATA CS_STAT_INFO N RMS: 2.262 ppm Count: 75 Average Difference: -0.085 +/- 2.275 ppm
DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 88 Average Difference: -0.028 +/- 0.206 ppm
DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 76 Average Difference: -0.187 +/- 0.851 ppm
DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 81 Average Difference: -0.122 +/- 0.898 ppm
DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 74 Average Difference: 0.181 +/- 0.850 ppm
DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 75 Average Difference: -0.141 +/- 0.484 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.523 -0.033
RESID -3 (P): C 177.582 177.582 177.683 -0.101
RESID -3 (P): CA 63.461 63.461 63.321 0.140
RESID -3 (P): CB 32.217 32.217 32.522 -0.305
RESID -2 (G): N 110.101 110.101 107.103 2.998
RESID -2 (G): C 174.480 174.480 172.761 1.719
RESID -2 (G): CA 45.309 45.309 44.937 0.372
RESID -2 (G): H 8.715 8.715 7.775 0.940
N HA C CA CB H
RESID -2 (G): 2.998 ----- 1.719 0.372 ----- 0.940
DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 75 Average Difference: 0.029 +/- 2.239 ppm
DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 88 Average Difference: -0.018 +/- 0.208 ppm
DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 76 Average Difference: -0.188 +/- 0.867 ppm
DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 81 Average Difference: -0.094 +/- 0.908 ppm
DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 74 Average Difference: 0.229 +/- 0.865 ppm
DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 75 Average Difference: -0.132 +/- 0.498 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.407 0.083
RESID -3 (P): C 177.582 177.582 177.339 0.243
RESID -3 (P): CA 63.461 63.461 62.833 0.628
RESID -3 (P): CB 32.217 32.217 32.166 0.051
RESID -2 (G): N 110.101 110.101 108.161 1.940
RESID -2 (G): C 174.480 174.480 173.737 0.743
RESID -2 (G): CA 45.309 45.309 44.424 0.885
RESID -2 (G): H 8.715 8.715 8.040 0.675
N HA C CA CB H
RESID -2 (G): 1.940 ----- 0.743 0.885 ----- 0.675
DATA CS_STAT_INFO N RMS: 2.199 ppm Count: 75 Average Difference: -0.111 +/- 2.211 ppm
DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 88 Average Difference: -0.038 +/- 0.199 ppm
DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 76 Average Difference: -0.228 +/- 0.862 ppm
DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 81 Average Difference: -0.150 +/- 0.916 ppm
DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 74 Average Difference: 0.207 +/- 0.888 ppm
DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 75 Average Difference: -0.144 +/- 0.467 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.603 -0.113
RESID -3 (P): C 177.582 177.582 178.464 -0.882
RESID -3 (P): CA 63.461 63.461 63.750 -0.289
RESID -3 (P): CB 32.217 32.217 32.181 0.036
RESID -2 (G): N 110.101 110.101 107.418 2.683
RESID -2 (G): C 174.480 174.480 174.201 0.279
RESID -2 (G): CA 45.309 45.309 45.409 -0.100
RESID -2 (G): H 8.715 8.715 8.363 0.352
N HA C CA CB H
RESID -2 (G): 2.683 ----- 0.279 -0.100 ----- 0.352
DATA CS_STAT_INFO N RMS: 2.100 ppm Count: 75 Average Difference: -0.081 +/- 2.113 ppm
DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 88 Average Difference: -0.037 +/- 0.213 ppm
DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 76 Average Difference: -0.117 +/- 0.886 ppm
DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 81 Average Difference: -0.099 +/- 0.891 ppm
DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 74 Average Difference: 0.224 +/- 0.832 ppm
DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 75 Average Difference: -0.127 +/- 0.486 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.463 0.027
RESID -3 (P): C 177.582 177.582 177.457 0.125
RESID -3 (P): CA 63.461 63.461 62.593 0.868
RESID -3 (P): CB 32.217 32.217 32.114 0.103
RESID -2 (G): N 110.101 110.101 108.480 1.621
RESID -2 (G): C 174.480 174.480 173.443 1.037
RESID -2 (G): CA 45.309 45.309 44.733 0.576
RESID -2 (G): H 8.715 8.715 8.112 0.603
N HA C CA CB H
RESID -2 (G): 1.621 ----- 1.037 0.576 ----- 0.603
DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 75 Average Difference: -0.005 +/- 2.418 ppm
DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 88 Average Difference: -0.026 +/- 0.201 ppm
DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 76 Average Difference: -0.184 +/- 0.813 ppm
DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 81 Average Difference: -0.118 +/- 0.832 ppm
DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 74 Average Difference: 0.241 +/- 0.865 ppm
DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 75 Average Difference: -0.116 +/- 0.482 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.638 -0.148
RESID -3 (P): C 177.582 177.582 177.812 -0.230
RESID -3 (P): CA 63.461 63.461 64.607 -1.146
RESID -3 (P): CB 32.217 32.217 31.808 0.409
RESID -2 (G): N 110.101 110.101 106.655 3.446
RESID -2 (G): C 174.480 174.480 173.319 1.161
RESID -2 (G): CA 45.309 45.309 44.529 0.780
RESID -2 (G): H 8.715 8.715 7.897 0.818
N HA C CA CB H
RESID -2 (G): 3.446 ----- 1.161 0.780 ----- 0.818
DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 75 Average Difference: -0.112 +/- 2.336 ppm
DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 88 Average Difference: -0.024 +/- 0.211 ppm
DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 76 Average Difference: -0.161 +/- 0.866 ppm
DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 81 Average Difference: -0.144 +/- 0.887 ppm
DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 74 Average Difference: 0.188 +/- 0.885 ppm
DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 75 Average Difference: -0.140 +/- 0.478 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.502 -0.012
RESID -3 (P): C 177.582 177.582 176.596 0.986
RESID -3 (P): CA 63.461 63.461 63.131 0.330
RESID -3 (P): CB 32.217 32.217 32.225 -0.008
RESID -2 (G): N 110.101 110.101 107.335 2.766
RESID -2 (G): C 174.480 174.480 173.012 1.468
RESID -2 (G): CA 45.309 45.309 44.523 0.786
RESID -2 (G): H 8.715 8.715 7.967 0.748
N HA C CA CB H
RESID -2 (G): 2.766 ----- 1.468 0.786 ----- 0.748
DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 75 Average Difference: -0.024 +/- 2.211 ppm
DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 88 Average Difference: -0.030 +/- 0.210 ppm
DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 76 Average Difference: -0.198 +/- 0.855 ppm
DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 81 Average Difference: -0.110 +/- 0.929 ppm
DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 74 Average Difference: 0.215 +/- 0.900 ppm
DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 75 Average Difference: -0.134 +/- 0.468 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.347 0.143
RESID -3 (P): C 177.582 177.582 177.791 -0.209
RESID -3 (P): CA 63.461 63.461 64.513 -1.052
RESID -3 (P): CB 32.217 32.217 31.864 0.353
RESID -2 (G): N 110.101 110.101 106.088 4.013
RESID -2 (G): C 174.480 174.480 174.106 0.374
RESID -2 (G): CA 45.309 45.309 44.944 0.365
RESID -2 (G): H 8.715 8.715 8.653 0.062
N HA C CA CB H
RESID -2 (G): 4.013 ----- 0.374 0.365 ----- 0.062
DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 75 Average Difference: -0.197 +/- 2.331 ppm
DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 88 Average Difference: -0.028 +/- 0.203 ppm
DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 76 Average Difference: -0.251 +/- 0.826 ppm
DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 81 Average Difference: -0.121 +/- 0.914 ppm
DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 74 Average Difference: 0.222 +/- 0.894 ppm
DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 75 Average Difference: -0.110 +/- 0.481 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.520 -0.030
RESID -3 (P): C 177.582 177.582 177.068 0.514
RESID -3 (P): CA 63.461 63.461 63.119 0.342
RESID -3 (P): CB 32.217 32.217 32.690 -0.472
RESID -2 (G): N 110.101 110.101 107.857 2.244
RESID -2 (G): C 174.480 174.480 172.915 1.565
RESID -2 (G): CA 45.309 45.309 44.558 0.751
RESID -2 (G): H 8.715 8.715 7.801 0.914
N HA C CA CB H
RESID -2 (G): 2.244 ----- 1.565 0.751 ----- 0.914
DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 75 Average Difference: -0.060 +/- 2.195 ppm
DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 88 Average Difference: -0.023 +/- 0.204 ppm
DATA CS_STAT_INFO C RMS: 0.861 ppm Count: 76 Average Difference: -0.186 +/- 0.847 ppm
DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 81 Average Difference: -0.123 +/- 0.915 ppm
DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 74 Average Difference: 0.205 +/- 0.886 ppm
DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 75 Average Difference: -0.119 +/- 0.484 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.490 0.000
RESID -3 (P): C 177.582 177.582 177.390 0.192
RESID -3 (P): CA 63.461 63.461 63.083 0.378
RESID -3 (P): CB 32.217 32.217 32.369 -0.152
RESID -2 (G): N 110.101 110.101 107.531 2.570
RESID -2 (G): C 174.480 174.480 174.259 0.221
RESID -2 (G): CA 45.309 45.309 44.969 0.340
RESID -2 (G): H 8.715 8.715 8.506 0.209
N HA C CA CB H
RESID -2 (G): 2.570 ----- 0.221 0.340 ----- 0.209
DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 75 Average Difference: -0.054 +/- 2.238 ppm
DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 88 Average Difference: -0.030 +/- 0.206 ppm
DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 76 Average Difference: -0.175 +/- 0.844 ppm
DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 81 Average Difference: -0.119 +/- 0.902 ppm
DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 74 Average Difference: 0.217 +/- 0.898 ppm
DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 75 Average Difference: -0.133 +/- 0.475 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.449 0.041
RESID -3 (P): C 177.582 177.582 177.921 -0.339
RESID -3 (P): CA 63.461 63.461 62.955 0.506
RESID -3 (P): CB 32.217 32.217 32.265 -0.048
RESID -2 (G): N 110.101 110.101 108.671 1.430
RESID -2 (G): C 174.480 174.480 174.054 0.426
RESID -2 (G): CA 45.309 45.309 44.264 1.045
RESID -2 (G): H 8.715 8.715 7.940 0.775
N HA C CA CB H
RESID -2 (G): 1.430 ----- 0.426 1.045 ----- 0.775
DATA CS_STAT_INFO N RMS: 2.153 ppm Count: 75 Average Difference: -0.076 +/- 2.166 ppm
DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 88 Average Difference: -0.023 +/- 0.205 ppm
DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 76 Average Difference: -0.212 +/- 0.876 ppm
DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 81 Average Difference: -0.117 +/- 0.903 ppm
DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 74 Average Difference: 0.254 +/- 0.868 ppm
DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 75 Average Difference: -0.129 +/- 0.499 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.448 0.042
RESID -3 (P): C 177.582 177.582 177.847 -0.265
RESID -3 (P): CA 63.461 63.461 62.622 0.839
RESID -3 (P): CB 32.217 32.217 32.316 -0.099
RESID -2 (G): N 110.101 110.101 108.189 1.912
RESID -2 (G): C 174.480 174.480 174.128 0.352
RESID -2 (G): CA 45.309 45.309 44.465 0.844
RESID -2 (G): H 8.715 8.715 7.882 0.833
N HA C CA CB H
RESID -2 (G): 1.912 ----- 0.352 0.844 ----- 0.833
DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 75 Average Difference: -0.008 +/- 2.169 ppm
DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 88 Average Difference: -0.034 +/- 0.202 ppm
DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 76 Average Difference: -0.184 +/- 0.841 ppm
DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 81 Average Difference: -0.121 +/- 0.885 ppm
DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 74 Average Difference: 0.212 +/- 0.876 ppm
DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 75 Average Difference: -0.112 +/- 0.490 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.358 0.132
RESID -3 (P): C 177.582 177.582 178.810 -1.228
RESID -3 (P): CA 63.461 63.461 64.363 -0.902
RESID -3 (P): CB 32.217 32.217 31.972 0.245
RESID -2 (G): N 110.101 110.101 106.671 3.430
RESID -2 (G): C 174.480 174.480 173.996 0.484
RESID -2 (G): CA 45.309 45.309 44.828 0.480
RESID -2 (G): H 8.715 8.715 8.728 -0.013
N HA C CA CB H
RESID -2 (G): 3.430 ----- 0.484 0.480 ----- -0.013
DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 75 Average Difference: -0.214 +/- 2.274 ppm
DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 88 Average Difference: -0.031 +/- 0.200 ppm
DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 76 Average Difference: -0.170 +/- 0.889 ppm
DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 81 Average Difference: -0.123 +/- 0.945 ppm
DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 74 Average Difference: 0.209 +/- 0.834 ppm
DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 75 Average Difference: -0.125 +/- 0.483 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.434 0.056
RESID -3 (P): C 177.582 177.582 176.785 0.797
RESID -3 (P): CA 63.461 63.461 63.282 0.179
RESID -3 (P): CB 32.217 32.217 32.337 -0.120
RESID -2 (G): N 110.101 110.101 105.705 4.396
RESID -2 (G): C 174.480 174.480 173.010 1.470
RESID -2 (G): CA 45.309 45.309 44.503 0.806
RESID -2 (G): H 8.715 8.715 7.858 0.857
N HA C CA CB H
RESID -2 (G): 4.396 ----- 1.470 0.806 ----- 0.857
DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 75 Average Difference: -0.204 +/- 2.372 ppm
DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 88 Average Difference: -0.026 +/- 0.202 ppm
DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 76 Average Difference: -0.215 +/- 0.815 ppm
DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 81 Average Difference: -0.118 +/- 0.922 ppm
DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 74 Average Difference: 0.206 +/- 0.887 ppm
DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 75 Average Difference: -0.127 +/- 0.491 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.449 0.040
RESID -3 (P): C 177.582 177.582 177.414 0.168
RESID -3 (P): CA 63.461 63.461 62.902 0.559
RESID -3 (P): CB 32.217 32.217 32.200 0.017
RESID -2 (G): N 110.101 110.101 106.743 3.358
RESID -2 (G): C 174.480 174.480 174.526 -0.046
RESID -2 (G): CA 45.309 45.309 45.635 -0.326
RESID -2 (G): H 8.715 8.715 8.529 0.186
N HA C CA CB H
RESID -2 (G): 3.358 ----- -0.046 -0.326 ----- 0.186
DATA CS_STAT_INFO N RMS: 2.282 ppm Count: 75 Average Difference: -0.107 +/- 2.295 ppm
DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 88 Average Difference: -0.039 +/- 0.204 ppm
DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 76 Average Difference: -0.183 +/- 0.826 ppm
DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 81 Average Difference: -0.087 +/- 0.942 ppm
DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 74 Average Difference: 0.209 +/- 0.896 ppm
DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 75 Average Difference: -0.119 +/- 0.467 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID -3 (P): HA 4.490 4.490 4.546 -0.056
RESID -3 (P): C 177.582 177.582 176.584 0.998
RESID -3 (P): CA 63.461 63.461 62.875 0.586
RESID -3 (P): CB 32.217 32.217 32.843 -0.626
RESID -2 (G): N 110.101 110.101 105.637 4.464
RESID -2 (G): C 174.480 174.480 172.351 2.129
RESID -2 (G): CA 45.309 45.309 44.919 0.390
RESID -2 (G): H 8.715 8.715 7.824 0.891
N HA C CA CB H
RESID -2 (G): 4.464 ----- 2.129 0.390 ----- 0.891
DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 75 Average Difference: 0.007 +/- 2.142 ppm
DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 88 Average Difference: -0.028 +/- 0.228 ppm
DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 76 Average Difference: -0.280 +/- 0.896 ppm
DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 81 Average Difference: -0.119 +/- 0.921 ppm
DATA CS_STAT_INFO CB RMS: 0.815 ppm Count: 74 Average Difference: 0.259 +/- 0.778 ppm
DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 75 Average Difference: -0.151 +/- 0.470 ppm