For BMRB entry 25491: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 119.595 -1.135 RESID 13 (I): HA 3.681 3.681 3.854 -0.173 RESID 13 (I): C 180.640 180.640 175.904 4.736 RESID 13 (I): CA 64.021 64.021 62.860 1.161 RESID 13 (I): CB 37.524 37.524 38.731 -1.208 RESID 13 (I): H 7.814 7.814 7.614 0.200 RESID 17 (S): N 114.510 114.510 115.677 -1.167 RESID 17 (S): HA 4.395 4.395 4.445 -0.050 RESID 17 (S): C 174.700 174.700 175.741 -1.041 RESID 17 (S): CA 59.910 59.910 58.972 0.938 RESID 17 (S): CB 63.635 63.635 64.317 -0.682 RESID 17 (S): H 7.949 7.949 8.382 -0.433 N HA C CA CB H RESID 17 (S): -1.167 -0.050 -1.041 0.938 -0.682 -0.433 DATA CS_STAT_INFO N RMS: 1.151 ppm Count: 2 Average Difference: 1.151 +/- 0.023 ppm DATA CS_STAT_INFO HA RMS: 0.127 ppm Count: 2 Average Difference: 0.111 +/- 0.087 ppm DATA CS_STAT_INFO C RMS: 3.429 ppm Count: 2 Average Difference: -1.847 +/- 4.085 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 2 Average Difference: -1.049 +/- 0.158 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 2 Average Difference: 0.945 +/- 0.371 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 2 Average Difference: 0.117 +/- 0.447 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 120.054 -1.594 RESID 13 (I): HA 3.681 3.681 4.001 -0.320 RESID 13 (I): C 180.640 180.640 176.081 4.559 RESID 13 (I): CA 64.021 64.021 62.779 1.242 RESID 13 (I): CB 37.524 37.524 38.764 -1.240 RESID 13 (I): H 7.814 7.814 7.598 0.216 RESID 17 (S): N 114.510 114.510 115.451 -0.941 RESID 17 (S): HA 4.395 4.395 4.396 -0.001 RESID 17 (S): C 174.700 174.700 175.099 -0.399 RESID 17 (S): CA 59.910 59.910 58.780 1.130 RESID 17 (S): CB 63.635 63.635 64.190 -0.555 RESID 17 (S): H 7.949 7.949 8.352 -0.403 N HA C CA CB H RESID 17 (S): -0.941 -0.001 -0.399 1.130 -0.555 -0.403 DATA CS_STAT_INFO N RMS: 1.309 ppm Count: 2 Average Difference: 1.267 +/- 0.462 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 2 Average Difference: 0.161 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 3.236 ppm Count: 2 Average Difference: -2.080 +/- 3.506 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 2 Average Difference: -1.186 +/- 0.079 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 2 Average Difference: 0.898 +/- 0.484 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 2 Average Difference: 0.094 +/- 0.438 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 119.906 -1.446 RESID 13 (I): HA 3.681 3.681 3.848 -0.167 RESID 13 (I): C 180.640 180.640 175.914 4.726 RESID 13 (I): CA 64.021 64.021 62.886 1.135 RESID 13 (I): CB 37.524 37.524 38.749 -1.225 RESID 13 (I): H 7.814 7.814 7.669 0.145 RESID 17 (S): N 114.510 114.510 115.679 -1.169 RESID 17 (S): HA 4.395 4.395 4.452 -0.057 RESID 17 (S): C 174.700 174.700 174.929 -0.229 RESID 17 (S): CA 59.910 59.910 58.727 1.183 RESID 17 (S): CB 63.635 63.635 63.989 -0.354 RESID 17 (S): H 7.949 7.949 8.326 -0.377 N HA C CA CB H RESID 17 (S): -1.169 -0.057 -0.229 1.183 -0.354 -0.377 DATA CS_STAT_INFO N RMS: 1.315 ppm Count: 2 Average Difference: 1.307 +/- 0.196 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 2 Average Difference: 0.112 +/- 0.078 ppm DATA CS_STAT_INFO C RMS: 3.346 ppm Count: 2 Average Difference: -2.248 +/- 3.504 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 2 Average Difference: -1.159 +/- 0.034 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 2 Average Difference: 0.789 +/- 0.615 ppm DATA CS_STAT_INFO HN RMS: 0.286 ppm Count: 2 Average Difference: 0.116 +/- 0.369 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 119.845 -1.385 RESID 13 (I): HA 3.681 3.681 3.884 -0.203 RESID 13 (I): C 180.640 180.640 176.037 4.603 RESID 13 (I): CA 64.021 64.021 62.882 1.139 RESID 13 (I): CB 37.524 37.524 38.839 -1.315 RESID 13 (I): H 7.814 7.814 7.635 0.179 RESID 17 (S): N 114.510 114.510 116.559 -2.049 RESID 17 (S): HA 4.395 4.395 4.331 0.064 RESID 17 (S): C 174.700 174.700 175.493 -0.793 RESID 17 (S): CA 59.910 59.910 58.929 0.981 RESID 17 (S): CB 63.635 63.635 64.421 -0.786 RESID 17 (S): H 7.949 7.949 8.355 -0.406 N HA C CA CB H RESID 17 (S): -2.049 0.064 -0.793 0.981 -0.786 -0.406 DATA CS_STAT_INFO N RMS: 1.749 ppm Count: 2 Average Difference: 1.717 +/- 0.470 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 2 Average Difference: 0.069 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 3.303 ppm Count: 2 Average Difference: -1.905 +/- 3.816 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 2 Average Difference: -1.060 +/- 0.112 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 2 Average Difference: 1.050 +/- 0.374 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 2 Average Difference: 0.113 +/- 0.413 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 119.773 -1.313 RESID 13 (I): HA 3.681 3.681 3.847 -0.166 RESID 13 (I): C 180.640 180.640 176.013 4.627 RESID 13 (I): CA 64.021 64.021 63.020 1.001 RESID 13 (I): CB 37.524 37.524 38.805 -1.281 RESID 13 (I): H 7.814 7.814 7.666 0.148 RESID 17 (S): N 114.510 114.510 115.708 -1.198 RESID 17 (S): HA 4.395 4.395 4.449 -0.054 RESID 17 (S): C 174.700 174.700 175.295 -0.595 RESID 17 (S): CA 59.910 59.910 59.257 0.653 RESID 17 (S): CB 63.635 63.635 64.308 -0.673 RESID 17 (S): H 7.949 7.949 8.355 -0.406 N HA C CA CB H RESID 17 (S): -1.198 -0.054 -0.595 0.653 -0.673 -0.406 DATA CS_STAT_INFO N RMS: 1.257 ppm Count: 2 Average Difference: 1.256 +/- 0.081 ppm DATA CS_STAT_INFO HA RMS: 0.123 ppm Count: 2 Average Difference: 0.110 +/- 0.079 ppm DATA CS_STAT_INFO C RMS: 3.299 ppm Count: 2 Average Difference: -2.016 +/- 3.693 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 2 Average Difference: -0.827 +/- 0.246 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 2 Average Difference: 0.977 +/- 0.430 ppm DATA CS_STAT_INFO HN RMS: 0.306 ppm Count: 2 Average Difference: 0.129 +/- 0.392 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 120.059 -1.599 RESID 13 (I): HA 3.681 3.681 4.048 -0.367 RESID 13 (I): C 180.640 180.640 176.168 4.472 RESID 13 (I): CA 64.021 64.021 62.870 1.151 RESID 13 (I): CB 37.524 37.524 38.825 -1.301 RESID 13 (I): H 7.814 7.814 7.623 0.191 RESID 17 (S): N 114.510 114.510 115.484 -0.974 RESID 17 (S): HA 4.395 4.395 4.430 -0.035 RESID 17 (S): C 174.700 174.700 175.195 -0.495 RESID 17 (S): CA 59.910 59.910 58.588 1.322 RESID 17 (S): CB 63.635 63.635 64.414 -0.779 RESID 17 (S): H 7.949 7.949 8.377 -0.428 N HA C CA CB H RESID 17 (S): -0.974 -0.035 -0.495 1.322 -0.779 -0.428 DATA CS_STAT_INFO N RMS: 1.324 ppm Count: 2 Average Difference: 1.286 +/- 0.442 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 2 Average Difference: 0.201 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 3.181 ppm Count: 2 Average Difference: -1.988 +/- 3.512 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 2 Average Difference: -1.236 +/- 0.121 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 2 Average Difference: 1.040 +/- 0.369 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 2 Average Difference: 0.119 +/- 0.438 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 120.563 -2.103 RESID 13 (I): HA 3.681 3.681 3.807 -0.126 RESID 13 (I): C 180.640 180.640 175.767 4.873 RESID 13 (I): CA 64.021 64.021 63.043 0.978 RESID 13 (I): CB 37.524 37.524 38.549 -1.025 RESID 13 (I): H 7.814 7.814 7.650 0.164 RESID 17 (S): N 114.510 114.510 115.990 -1.480 RESID 17 (S): HA 4.395 4.395 4.381 0.014 RESID 17 (S): C 174.700 174.700 175.517 -0.817 RESID 17 (S): CA 59.910 59.910 59.490 0.420 RESID 17 (S): CB 63.635 63.635 63.979 -0.344 RESID 17 (S): H 7.949 7.949 8.542 -0.593 N HA C CA CB H RESID 17 (S): -1.480 0.014 -0.817 0.420 -0.344 -0.593 DATA CS_STAT_INFO N RMS: 1.818 ppm Count: 2 Average Difference: 1.792 +/- 0.441 ppm DATA CS_STAT_INFO HA RMS: 0.090 ppm Count: 2 Average Difference: 0.056 +/- 0.099 ppm DATA CS_STAT_INFO C RMS: 3.494 ppm Count: 2 Average Difference: -2.028 +/- 4.023 ppm DATA CS_STAT_INFO CA RMS: 0.752 ppm Count: 2 Average Difference: -0.699 +/- 0.394 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 2 Average Difference: 0.685 +/- 0.482 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 2 Average Difference: 0.215 +/- 0.536 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 119.954 -1.494 RESID 13 (I): HA 3.681 3.681 3.864 -0.182 RESID 13 (I): C 180.640 180.640 176.027 4.613 RESID 13 (I): CA 64.021 64.021 63.068 0.953 RESID 13 (I): CB 37.524 37.524 38.823 -1.299 RESID 13 (I): H 7.814 7.814 7.625 0.189 RESID 17 (S): N 114.510 114.510 115.493 -0.983 RESID 17 (S): HA 4.395 4.395 4.558 -0.163 RESID 17 (S): C 174.700 174.700 174.881 -0.181 RESID 17 (S): CA 59.910 59.910 59.483 0.428 RESID 17 (S): CB 63.635 63.635 64.683 -1.048 RESID 17 (S): H 7.949 7.949 8.390 -0.441 N HA C CA CB H RESID 17 (S): -0.983 -0.163 -0.181 0.428 -1.048 -0.441 DATA CS_STAT_INFO N RMS: 1.265 ppm Count: 2 Average Difference: 1.238 +/- 0.361 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 2 Average Difference: 0.173 +/- 0.014 ppm DATA CS_STAT_INFO C RMS: 3.264 ppm Count: 2 Average Difference: -2.216 +/- 3.390 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 2 Average Difference: -0.690 +/- 0.372 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 2 Average Difference: 1.173 +/- 0.177 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 2 Average Difference: 0.126 +/- 0.445 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 119.782 -1.322 RESID 13 (I): HA 3.681 3.681 3.823 -0.142 RESID 13 (I): C 180.640 180.640 176.004 4.636 RESID 13 (I): CA 64.021 64.021 63.087 0.934 RESID 13 (I): CB 37.524 37.524 38.705 -1.181 RESID 13 (I): H 7.814 7.814 7.622 0.192 RESID 17 (S): N 114.510 114.510 116.078 -1.568 RESID 17 (S): HA 4.395 4.395 4.392 0.003 RESID 17 (S): C 174.700 174.700 175.767 -1.067 RESID 17 (S): CA 59.910 59.910 58.873 1.037 RESID 17 (S): CB 63.635 63.635 63.882 -0.247 RESID 17 (S): H 7.949 7.949 8.370 -0.421 N HA C CA CB H RESID 17 (S): -1.568 0.003 -1.067 1.037 -0.247 -0.421 DATA CS_STAT_INFO N RMS: 1.450 ppm Count: 2 Average Difference: 1.445 +/- 0.174 ppm DATA CS_STAT_INFO HA RMS: 0.100 ppm Count: 2 Average Difference: 0.069 +/- 0.102 ppm DATA CS_STAT_INFO C RMS: 3.364 ppm Count: 2 Average Difference: -1.785 +/- 4.033 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 2 Average Difference: -0.985 +/- 0.073 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 2 Average Difference: 0.714 +/- 0.661 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 2 Average Difference: 0.115 +/- 0.434 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (I): N 118.460 118.460 119.751 -1.291 RESID 13 (I): HA 3.681 3.681 3.873 -0.192 RESID 13 (I): C 180.640 180.640 176.008 4.632 RESID 13 (I): CA 64.021 64.021 62.788 1.233 RESID 13 (I): CB 37.524 37.524 38.969 -1.446 RESID 13 (I): H 7.814 7.814 7.613 0.201 RESID 17 (S): N 114.510 114.510 116.348 -1.838 RESID 17 (S): HA 4.395 4.395 4.379 0.016 RESID 17 (S): C 174.700 174.700 175.470 -0.770 RESID 17 (S): CA 59.910 59.910 58.835 1.075 RESID 17 (S): CB 63.635 63.635 64.908 -1.273 RESID 17 (S): H 7.949 7.949 8.367 -0.418 N HA C CA CB H RESID 17 (S): -1.838 0.016 -0.770 1.075 -1.273 -0.418 DATA CS_STAT_INFO N RMS: 1.588 ppm Count: 2 Average Difference: 1.564 +/- 0.387 ppm DATA CS_STAT_INFO HA RMS: 0.136 ppm Count: 2 Average Difference: 0.088 +/- 0.147 ppm DATA CS_STAT_INFO C RMS: 3.320 ppm Count: 2 Average Difference: -1.931 +/- 3.820 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 2 Average Difference: -1.154 +/- 0.112 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 2 Average Difference: 1.359 +/- 0.122 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 2 Average Difference: 0.108 +/- 0.438 ppm