For BMRB entry 19738: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.849 -0.362 RESID 2 (P): CA 63.450 63.450 63.241 0.209 RESID 2 (P): CB 32.080 32.080 32.248 -0.168 RESID 3 (A): HA 4.276 4.276 4.407 -0.131 RESID 3 (A): CA 52.660 52.660 51.597 1.063 RESID 3 (A): CB 18.980 18.980 20.724 -1.744 RESID 3 (A): H 8.544 8.544 7.538 1.006 RESID 4 (Q): HA 4.315 4.315 4.180 0.135 RESID 4 (Q): CB 29.600 29.600 28.793 0.807 RESID 4 (Q): H 8.452 8.452 8.777 -0.325 RESID 11 (S): HA 4.430 4.430 4.161 0.269 RESID 11 (S): CA 58.350 58.350 59.046 -0.696 RESID 11 (S): CB 63.930 63.930 62.761 1.169 RESID 11 (S): H 8.448 8.448 8.590 -0.142 N HA C CA CB H RESID 3 (A): ----- -0.131 ----- 1.063 -1.744 1.006 RESID 4 (Q): ----- 0.135 ----- ----- 0.807 -0.325 RESID 11 (S): ----- 0.269 ----- -0.696 1.169 -0.142 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 4 Average Difference: 0.022 +/- 0.281 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: 0.743 ppm Count: 3 Average Difference: -0.192 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 4 Average Difference: -0.016 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 3 Average Difference: -0.179 +/- 0.722 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.666 -0.179 RESID 2 (P): CA 63.450 63.450 62.805 0.645 RESID 2 (P): CB 32.080 32.080 30.848 1.232 RESID 3 (A): HA 4.276 4.276 4.180 0.096 RESID 3 (A): CA 52.660 52.660 53.578 -0.918 RESID 3 (A): CB 18.980 18.980 19.544 -0.564 RESID 3 (A): H 8.544 8.544 8.099 0.445 RESID 4 (Q): HA 4.315 4.315 4.255 0.060 RESID 4 (Q): CB 29.600 29.600 29.145 0.455 RESID 4 (Q): H 8.452 8.452 8.504 -0.052 RESID 11 (S): HA 4.430 4.430 4.207 0.223 RESID 11 (S): CA 58.350 58.350 59.993 -1.643 RESID 11 (S): CB 63.930 63.930 61.825 2.105 RESID 11 (S): H 8.448 8.448 8.458 -0.010 N HA C CA CB H RESID 3 (A): ----- 0.096 ----- -0.918 -0.564 0.445 RESID 4 (Q): ----- 0.060 ----- ----- 0.455 -0.052 RESID 11 (S): ----- 0.223 ----- -1.643 2.105 -0.010 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 4 Average Difference: -0.050 +/- 0.168 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: 1.149 ppm Count: 3 Average Difference: 0.639 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 4 Average Difference: -0.807 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.259 ppm Count: 3 Average Difference: -0.128 +/- 0.275 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.418 0.069 RESID 2 (P): CA 63.450 63.450 62.972 0.478 RESID 2 (P): CB 32.080 32.080 31.672 0.408 RESID 3 (A): HA 4.276 4.276 4.313 -0.037 RESID 3 (A): CA 52.660 52.660 52.335 0.325 RESID 3 (A): CB 18.980 18.980 19.589 -0.609 RESID 3 (A): H 8.544 8.544 8.289 0.255 RESID 4 (Q): HA 4.315 4.315 4.195 0.120 RESID 4 (Q): CB 29.600 29.600 28.881 0.719 RESID 4 (Q): H 8.452 8.452 8.783 -0.331 RESID 11 (S): HA 4.430 4.430 4.600 -0.170 RESID 11 (S): CA 58.350 58.350 58.682 -0.332 RESID 11 (S): CB 63.930 63.930 61.696 2.234 RESID 11 (S): H 8.448 8.448 8.695 -0.247 N HA C CA CB H RESID 3 (A): ----- -0.037 ----- 0.325 -0.609 0.255 RESID 4 (Q): ----- 0.120 ----- ----- 0.719 -0.331 RESID 11 (S): ----- -0.170 ----- -0.332 2.234 -0.247 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.111 ppm Count: 4 Average Difference: 0.005 +/- 0.128 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: 0.385 ppm Count: 3 Average Difference: -0.157 +/- 0.431 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 4 Average Difference: -0.688 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.280 ppm Count: 3 Average Difference: 0.108 +/- 0.317 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.870 -0.383 RESID 2 (P): CA 63.450 63.450 63.845 -0.395 RESID 2 (P): CB 32.080 32.080 31.660 0.420 RESID 3 (A): HA 4.276 4.276 4.499 -0.223 RESID 3 (A): CA 52.660 52.660 53.864 -1.204 RESID 3 (A): CB 18.980 18.980 19.573 -0.593 RESID 3 (A): H 8.544 8.544 8.214 0.330 RESID 4 (Q): HA 4.315 4.315 4.484 -0.169 RESID 4 (Q): CB 29.600 29.600 29.005 0.595 RESID 4 (Q): H 8.452 8.452 9.212 -0.760 RESID 11 (S): HA 4.430 4.430 4.336 0.094 RESID 11 (S): CA 58.350 58.350 59.491 -1.141 RESID 11 (S): CB 63.930 63.930 63.931 -0.001 RESID 11 (S): H 8.448 8.448 8.558 -0.110 N HA C CA CB H RESID 3 (A): ----- -0.223 ----- -1.204 -0.593 0.330 RESID 4 (Q): ----- -0.169 ----- ----- 0.595 -0.760 RESID 11 (S): ----- 0.094 ----- -1.141 -0.001 -0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 4 Average Difference: 0.170 +/- 0.198 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: 0.984 ppm Count: 3 Average Difference: 0.913 +/- 0.450 ppm DATA CS_STAT_INFO CB RMS: 0.469 ppm Count: 4 Average Difference: -0.105 +/- 0.528 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 3 Average Difference: 0.180 +/- 0.549 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.700 -0.213 RESID 2 (P): CA 63.450 63.450 63.295 0.155 RESID 2 (P): CB 32.080 32.080 32.414 -0.334 RESID 3 (A): HA 4.276 4.276 4.489 -0.213 RESID 3 (A): CA 52.660 52.660 53.314 -0.654 RESID 3 (A): CB 18.980 18.980 19.728 -0.748 RESID 3 (A): H 8.544 8.544 7.965 0.579 RESID 4 (Q): HA 4.315 4.315 4.286 0.029 RESID 4 (Q): CB 29.600 29.600 29.438 0.162 RESID 4 (Q): H 8.452 8.452 8.397 0.055 RESID 11 (S): HA 4.430 4.430 4.104 0.326 RESID 11 (S): CA 58.350 58.350 59.575 -1.225 RESID 11 (S): CB 63.930 63.930 62.829 1.101 RESID 11 (S): H 8.448 8.448 8.455 -0.007 N HA C CA CB H RESID 3 (A): ----- -0.213 ----- -0.654 -0.748 0.579 RESID 4 (Q): ----- 0.029 ----- ----- 0.162 0.055 RESID 11 (S): ----- 0.326 ----- -1.225 1.101 -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 4 Average Difference: 0.018 +/- 0.256 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: 0.807 ppm Count: 3 Average Difference: 0.574 +/- 0.694 ppm DATA CS_STAT_INFO CB RMS: 0.691 ppm Count: 4 Average Difference: -0.045 +/- 0.796 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 3 Average Difference: -0.209 +/- 0.322 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.504 -0.017 RESID 2 (P): CA 63.450 63.450 63.701 -0.251 RESID 2 (P): CB 32.080 32.080 32.281 -0.201 RESID 3 (A): HA 4.276 4.276 4.468 -0.192 RESID 3 (A): CA 52.660 52.660 51.955 0.705 RESID 3 (A): CB 18.980 18.980 19.160 -0.180 RESID 3 (A): H 8.544 8.544 7.792 0.752 RESID 4 (Q): HA 4.315 4.315 3.858 0.457 RESID 4 (Q): CB 29.600 29.600 27.944 1.656 RESID 4 (Q): H 8.452 8.452 8.565 -0.113 RESID 11 (S): HA 4.430 4.430 4.249 0.181 RESID 11 (S): CA 58.350 58.350 58.477 -0.127 RESID 11 (S): CB 63.930 63.930 63.205 0.725 RESID 11 (S): H 8.448 8.448 8.108 0.340 N HA C CA CB H RESID 3 (A): ----- -0.192 ----- 0.705 -0.180 0.752 RESID 4 (Q): ----- 0.457 ----- ----- 1.656 -0.113 RESID 11 (S): ----- 0.181 ----- -0.127 0.725 0.340 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 4 Average Difference: -0.107 +/- 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: 0.438 ppm Count: 3 Average Difference: -0.109 +/- 0.520 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 4 Average Difference: -0.500 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 3 Average Difference: -0.327 +/- 0.433 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.662 -0.175 RESID 2 (P): CA 63.450 63.450 62.999 0.451 RESID 2 (P): CB 32.080 32.080 32.252 -0.171 RESID 3 (A): HA 4.276 4.276 4.411 -0.135 RESID 3 (A): CA 52.660 52.660 52.744 -0.084 RESID 3 (A): CB 18.980 18.980 20.343 -1.363 RESID 3 (A): H 8.544 8.544 7.831 0.713 RESID 4 (Q): HA 4.315 4.315 4.304 0.011 RESID 4 (Q): CB 29.600 29.600 30.217 -0.617 RESID 4 (Q): H 8.452 8.452 8.357 0.095 RESID 11 (S): HA 4.430 4.430 4.205 0.225 RESID 11 (S): CA 58.350 58.350 59.433 -1.083 RESID 11 (S): CB 63.930 63.930 62.634 1.296 RESID 11 (S): H 8.448 8.448 8.905 -0.457 N HA C CA CB H RESID 3 (A): ----- -0.135 ----- -0.084 -1.363 0.713 RESID 4 (Q): ----- 0.011 ----- ----- -0.617 0.095 RESID 11 (S): ----- 0.225 ----- -1.083 1.296 -0.457 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 4 Average Difference: 0.018 +/- 0.181 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: 0.679 ppm Count: 3 Average Difference: 0.239 +/- 0.779 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 4 Average Difference: 0.214 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 3 Average Difference: -0.117 +/- 0.585 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.533 -0.046 RESID 2 (P): CA 63.450 63.450 63.826 -0.376 RESID 2 (P): CB 32.080 32.080 32.137 -0.057 RESID 3 (A): HA 4.276 4.276 4.487 -0.211 RESID 3 (A): CA 52.660 52.660 53.649 -0.989 RESID 3 (A): CB 18.980 18.980 19.961 -0.981 RESID 3 (A): H 8.544 8.544 7.996 0.548 RESID 4 (Q): HA 4.315 4.315 4.275 0.040 RESID 4 (Q): CB 29.600 29.600 28.814 0.786 RESID 4 (Q): H 8.452 8.452 8.711 -0.259 RESID 11 (S): HA 4.430 4.430 4.236 0.194 RESID 11 (S): CA 58.350 58.350 59.221 -0.871 RESID 11 (S): CB 63.930 63.930 62.592 1.338 RESID 11 (S): H 8.448 8.448 8.886 -0.438 N HA C CA CB H RESID 3 (A): ----- -0.211 ----- -0.989 -0.981 0.548 RESID 4 (Q): ----- 0.040 ----- ----- 0.786 -0.259 RESID 11 (S): ----- 0.194 ----- -0.871 1.338 -0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 4 Average Difference: 0.006 +/- 0.169 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: 0.791 ppm Count: 3 Average Difference: 0.745 +/- 0.325 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 4 Average Difference: -0.271 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 3 Average Difference: 0.050 +/- 0.525 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.567 -0.080 RESID 2 (P): CA 63.450 63.450 62.829 0.621 RESID 2 (P): CB 32.080 32.080 32.329 -0.249 RESID 3 (A): HA 4.276 4.276 4.520 -0.244 RESID 3 (A): CA 52.660 52.660 51.433 1.227 RESID 3 (A): CB 18.980 18.980 19.554 -0.574 RESID 3 (A): H 8.544 8.544 8.170 0.374 RESID 4 (Q): HA 4.315 4.315 4.324 -0.009 RESID 4 (Q): CB 29.600 29.600 29.352 0.248 RESID 4 (Q): H 8.452 8.452 8.882 -0.430 RESID 11 (S): HA 4.430 4.430 4.299 0.131 RESID 11 (S): CA 58.350 58.350 59.658 -1.308 RESID 11 (S): CB 63.930 63.930 63.524 0.406 RESID 11 (S): H 8.448 8.448 8.587 -0.139 N HA C CA CB H RESID 3 (A): ----- -0.244 ----- 1.227 -0.574 0.374 RESID 4 (Q): ----- -0.009 ----- ----- 0.248 -0.430 RESID 11 (S): ----- 0.131 ----- -1.308 0.406 -0.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 4 Average Difference: 0.050 +/- 0.156 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: 1.096 ppm Count: 3 Average Difference: -0.180 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 0.393 ppm Count: 4 Average Difference: 0.042 +/- 0.451 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 3 Average Difference: 0.065 +/- 0.407 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.666 -0.179 RESID 2 (P): CA 63.450 63.450 63.322 0.128 RESID 2 (P): CB 32.080 32.080 32.396 -0.316 RESID 3 (A): HA 4.276 4.276 4.494 -0.218 RESID 3 (A): CA 52.660 52.660 53.485 -0.825 RESID 3 (A): CB 18.980 18.980 19.882 -0.902 RESID 3 (A): H 8.544 8.544 7.983 0.561 RESID 4 (Q): HA 4.315 4.315 4.269 0.047 RESID 4 (Q): CB 29.600 29.600 29.272 0.328 RESID 4 (Q): H 8.452 8.452 8.371 0.081 RESID 11 (S): HA 4.430 4.430 4.360 0.070 RESID 11 (S): CA 58.350 58.350 58.285 0.065 RESID 11 (S): CB 63.930 63.930 63.714 0.216 RESID 11 (S): H 8.448 8.448 8.336 0.112 N HA C CA CB H RESID 3 (A): ----- -0.218 ----- -0.825 -0.902 0.561 RESID 4 (Q): ----- 0.047 ----- ----- 0.328 0.081 RESID 11 (S): ----- 0.070 ----- 0.065 0.216 0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 4 Average Difference: 0.070 +/- 0.149 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: 0.484 ppm Count: 3 Average Difference: 0.211 +/- 0.533 ppm DATA CS_STAT_INFO CB RMS: 0.516 ppm Count: 4 Average Difference: 0.168 +/- 0.564 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 3 Average Difference: -0.251 +/- 0.268 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.636 -0.149 RESID 2 (P): CA 63.450 63.450 62.461 0.989 RESID 2 (P): CB 32.080 32.080 30.654 1.425 RESID 3 (A): HA 4.276 4.276 3.896 0.380 RESID 3 (A): CA 52.660 52.660 54.340 -1.681 RESID 3 (A): CB 18.980 18.980 17.617 1.363 RESID 3 (A): H 8.544 8.544 8.032 0.512 RESID 4 (Q): HA 4.315 4.315 4.301 0.014 RESID 4 (Q): CB 29.600 29.600 29.923 -0.323 RESID 4 (Q): H 8.452 8.452 8.719 -0.267 RESID 11 (S): HA 4.430 4.430 4.223 0.207 RESID 11 (S): CA 58.350 58.350 59.083 -0.733 RESID 11 (S): CB 63.930 63.930 62.669 1.261 RESID 11 (S): H 8.448 8.448 8.851 -0.403 N HA C CA CB H RESID 3 (A): ----- 0.380 ----- -1.681 1.363 0.512 RESID 4 (Q): ----- 0.014 ----- ----- -0.323 -0.267 RESID 11 (S): ----- 0.207 ----- -0.733 1.261 -0.403 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 4 Average Difference: -0.113 +/- 0.230 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: 1.203 ppm Count: 3 Average Difference: 0.475 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 4 Average Difference: -0.932 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 3 Average Difference: 0.053 +/- 0.494 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.511 -0.024 RESID 2 (P): CA 63.450 63.450 63.714 -0.264 RESID 2 (P): CB 32.080 32.080 32.480 -0.399 RESID 3 (A): HA 4.276 4.276 4.285 -0.009 RESID 3 (A): CA 52.660 52.660 52.345 0.315 RESID 3 (A): CB 18.980 18.980 19.335 -0.356 RESID 3 (A): H 8.544 8.544 7.608 0.936 RESID 4 (Q): HA 4.315 4.315 4.531 -0.216 RESID 4 (Q): CB 29.600 29.600 28.871 0.729 RESID 4 (Q): H 8.452 8.452 9.625 -1.173 RESID 11 (S): HA 4.430 4.430 4.369 0.061 RESID 11 (S): CA 58.350 58.350 58.294 0.056 RESID 11 (S): CB 63.930 63.930 63.631 0.299 RESID 11 (S): H 8.448 8.448 8.372 0.076 N HA C CA CB H RESID 3 (A): ----- -0.009 ----- 0.315 -0.356 0.936 RESID 4 (Q): ----- -0.216 ----- ----- 0.729 -1.173 RESID 11 (S): ----- 0.061 ----- 0.056 0.299 0.076 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.113 ppm Count: 4 Average Difference: 0.047 +/- 0.119 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: 0.239 ppm Count: 3 Average Difference: -0.036 +/- 0.290 ppm DATA CS_STAT_INFO CB RMS: 0.476 ppm Count: 4 Average Difference: -0.068 +/- 0.544 ppm DATA CS_STAT_INFO HN RMS: 0.867 ppm Count: 3 Average Difference: 0.054 +/- 1.060 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.819 -0.332 RESID 2 (P): CA 63.450 63.450 63.160 0.290 RESID 2 (P): CB 32.080 32.080 32.506 -0.426 RESID 3 (A): HA 4.276 4.276 4.416 -0.140 RESID 3 (A): CA 52.660 52.660 52.497 0.163 RESID 3 (A): CB 18.980 18.980 19.674 -0.694 RESID 3 (A): H 8.544 8.544 7.701 0.843 RESID 4 (Q): HA 4.315 4.315 4.266 0.049 RESID 4 (Q): CB 29.600 29.600 29.550 0.050 RESID 4 (Q): H 8.452 8.452 8.381 0.071 RESID 11 (S): HA 4.430 4.430 4.145 0.285 RESID 11 (S): CA 58.350 58.350 59.908 -1.558 RESID 11 (S): CB 63.930 63.930 61.634 2.296 RESID 11 (S): H 8.448 8.448 8.768 -0.320 N HA C CA CB H RESID 3 (A): ----- -0.140 ----- 0.163 -0.694 0.843 RESID 4 (Q): ----- 0.049 ----- ----- 0.050 0.071 RESID 11 (S): ----- 0.285 ----- -1.558 2.296 -0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 4 Average Difference: 0.034 +/- 0.264 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: 0.920 ppm Count: 3 Average Difference: 0.368 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 4 Average Difference: -0.306 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 3 Average Difference: -0.198 +/- 0.592 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.722 -0.235 RESID 2 (P): CA 63.450 63.450 62.732 0.718 RESID 2 (P): CB 32.080 32.080 31.820 0.260 RESID 3 (A): HA 4.276 4.276 3.870 0.406 RESID 3 (A): CA 52.660 52.660 54.372 -1.712 RESID 3 (A): CB 18.980 18.980 17.548 1.432 RESID 3 (A): H 8.544 8.544 7.911 0.633 RESID 4 (Q): HA 4.315 4.315 4.333 -0.018 RESID 4 (Q): CB 29.600 29.600 29.973 -0.373 RESID 4 (Q): H 8.452 8.452 8.768 -0.316 RESID 11 (S): HA 4.430 4.430 4.197 0.233 RESID 11 (S): CA 58.350 58.350 58.461 -0.111 RESID 11 (S): CB 63.930 63.930 63.141 0.789 RESID 11 (S): H 8.448 8.448 8.196 0.252 N HA C CA CB H RESID 3 (A): ----- 0.406 ----- -1.712 1.432 0.633 RESID 4 (Q): ----- -0.018 ----- ----- -0.373 -0.316 RESID 11 (S): ----- 0.233 ----- -0.111 0.789 0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 4 Average Difference: -0.097 +/- 0.281 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: 1.074 ppm Count: 3 Average Difference: 0.368 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 4 Average Difference: -0.527 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 3 Average Difference: -0.190 +/- 0.477 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.654 -0.167 RESID 2 (P): CA 63.450 63.450 62.819 0.631 RESID 2 (P): CB 32.080 32.080 30.379 1.701 RESID 3 (A): HA 4.276 4.276 4.172 0.104 RESID 3 (A): CA 52.660 52.660 53.691 -1.032 RESID 3 (A): CB 18.980 18.980 19.653 -0.673 RESID 3 (A): H 8.544 8.544 8.055 0.489 RESID 4 (Q): HA 4.315 4.315 4.244 0.071 RESID 4 (Q): CB 29.600 29.600 28.937 0.663 RESID 4 (Q): H 8.452 8.452 8.486 -0.034 RESID 11 (S): HA 4.430 4.430 4.195 0.235 RESID 11 (S): CA 58.350 58.350 59.282 -0.933 RESID 11 (S): CB 63.930 63.930 63.071 0.859 RESID 11 (S): H 8.448 8.448 8.483 -0.035 N HA C CA CB H RESID 3 (A): ----- 0.104 ----- -1.032 -0.673 0.489 RESID 4 (Q): ----- 0.071 ----- ----- 0.663 -0.034 RESID 11 (S): ----- 0.235 ----- -0.933 0.859 -0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 4 Average Difference: -0.061 +/- 0.167 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: 0.881 ppm Count: 3 Average Difference: 0.445 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 4 Average Difference: -0.638 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.283 ppm Count: 3 Average Difference: -0.140 +/- 0.302 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.690 -0.203 RESID 2 (P): CA 63.450 63.450 63.696 -0.246 RESID 2 (P): CB 32.080 32.080 31.908 0.172 RESID 3 (A): HA 4.276 4.276 4.383 -0.107 RESID 3 (A): CA 52.660 52.660 51.911 0.749 RESID 3 (A): CB 18.980 18.980 19.631 -0.651 RESID 3 (A): H 8.544 8.544 7.843 0.701 RESID 4 (Q): HA 4.315 4.315 4.053 0.262 RESID 4 (Q): CB 29.600 29.600 27.857 1.743 RESID 4 (Q): H 8.452 8.452 8.787 -0.335 RESID 11 (S): HA 4.430 4.430 4.161 0.269 RESID 11 (S): CA 58.350 58.350 59.588 -1.238 RESID 11 (S): CB 63.930 63.930 62.777 1.153 RESID 11 (S): H 8.448 8.448 8.325 0.123 N HA C CA CB H RESID 3 (A): ----- -0.107 ----- 0.749 -0.651 0.701 RESID 4 (Q): ----- 0.262 ----- ----- 1.743 -0.335 RESID 11 (S): ----- 0.269 ----- -1.238 1.153 0.123 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 4 Average Difference: -0.055 +/- 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: 0.847 ppm Count: 3 Average Difference: 0.245 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 4 Average Difference: -0.604 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 3 Average Difference: -0.163 +/- 0.519 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.457 0.030 RESID 2 (P): CA 63.450 63.450 62.916 0.534 RESID 2 (P): CB 32.080 32.080 30.933 1.147 RESID 3 (A): HA 4.276 4.276 4.617 -0.341 RESID 3 (A): CA 52.660 52.660 51.594 1.066 RESID 3 (A): CB 18.980 18.980 20.334 -1.354 RESID 3 (A): H 8.544 8.544 8.074 0.470 RESID 4 (Q): HA 4.315 4.315 4.291 0.024 RESID 4 (Q): CB 29.600 29.600 28.852 0.748 RESID 4 (Q): H 8.452 8.452 8.966 -0.514 RESID 11 (S): HA 4.430 4.430 4.042 0.388 RESID 11 (S): CA 58.350 58.350 59.226 -0.876 RESID 11 (S): CB 63.930 63.930 62.979 0.951 RESID 11 (S): H 8.448 8.448 8.283 0.165 N HA C CA CB H RESID 3 (A): ----- -0.341 ----- 1.066 -1.354 0.470 RESID 4 (Q): ----- 0.024 ----- ----- 0.748 -0.514 RESID 11 (S): ----- 0.388 ----- -0.876 0.951 0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 4 Average Difference: -0.026 +/- 0.298 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: 0.854 ppm Count: 3 Average Difference: -0.241 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 4 Average Difference: -0.373 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 3 Average Difference: -0.040 +/- 0.504 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.632 -0.145 RESID 2 (P): CA 63.450 63.450 63.708 -0.258 RESID 2 (P): CB 32.080 32.080 32.131 -0.051 RESID 3 (A): HA 4.276 4.276 4.515 -0.239 RESID 3 (A): CA 52.660 52.660 53.536 -0.876 RESID 3 (A): CB 18.980 18.980 19.769 -0.789 RESID 3 (A): H 8.544 8.544 8.075 0.469 RESID 4 (Q): HA 4.315 4.315 4.296 0.019 RESID 4 (Q): CB 29.600 29.600 29.358 0.242 RESID 4 (Q): H 8.452 8.452 8.595 -0.143 RESID 11 (S): HA 4.430 4.430 4.444 -0.014 RESID 11 (S): CA 58.350 58.350 58.471 -0.121 RESID 11 (S): CB 63.930 63.930 63.811 0.119 RESID 11 (S): H 8.448 8.448 8.239 0.209 N HA C CA CB H RESID 3 (A): ----- -0.239 ----- -0.876 -0.789 0.469 RESID 4 (Q): ----- 0.019 ----- ----- 0.242 -0.143 RESID 11 (S): ----- -0.014 ----- -0.121 0.119 0.209 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 4 Average Difference: 0.095 +/- 0.119 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: 0.532 ppm Count: 3 Average Difference: 0.418 +/- 0.402 ppm DATA CS_STAT_INFO CB RMS: 0.418 ppm Count: 4 Average Difference: 0.120 +/- 0.462 ppm DATA CS_STAT_INFO HN RMS: 0.308 ppm Count: 3 Average Difference: -0.178 +/- 0.307 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.714 -0.227 RESID 2 (P): CA 63.450 63.450 63.037 0.413 RESID 2 (P): CB 32.080 32.080 30.569 1.511 RESID 3 (A): HA 4.276 4.276 4.353 -0.077 RESID 3 (A): CA 52.660 52.660 52.692 -0.032 RESID 3 (A): CB 18.980 18.980 19.764 -0.784 RESID 3 (A): H 8.544 8.544 7.918 0.626 RESID 4 (Q): HA 4.315 4.315 4.494 -0.179 RESID 4 (Q): CB 29.600 29.600 28.728 0.872 RESID 4 (Q): H 8.452 8.452 9.202 -0.750 RESID 11 (S): HA 4.430 4.430 4.243 0.187 RESID 11 (S): CA 58.350 58.350 59.902 -1.552 RESID 11 (S): CB 63.930 63.930 63.538 0.392 RESID 11 (S): H 8.448 8.448 8.614 -0.166 N HA C CA CB H RESID 3 (A): ----- -0.077 ----- -0.032 -0.784 0.626 RESID 4 (Q): ----- -0.179 ----- ----- 0.872 -0.750 RESID 11 (S): ----- 0.187 ----- -1.552 0.392 -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: 0.176 ppm Count: 4 Average Difference: 0.074 +/- 0.185 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: 0.927 ppm Count: 3 Average Difference: 0.390 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 4 Average Difference: -0.498 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 3 Average Difference: 0.097 +/- 0.691 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.487 4.487 4.782 -0.295 RESID 2 (P): CA 63.450 63.450 63.427 0.023 RESID 2 (P): CB 32.080 32.080 31.471 0.609 RESID 3 (A): HA 4.276 4.276 4.333 -0.057 RESID 3 (A): CA 52.660 52.660 52.474 0.186 RESID 3 (A): CB 18.980 18.980 19.926 -0.946 RESID 3 (A): H 8.544 8.544 7.716 0.828 RESID 4 (Q): HA 4.315 4.315 4.267 0.048 RESID 4 (Q): CB 29.600 29.600 29.507 0.093 RESID 4 (Q): H 8.452 8.452 8.498 -0.046 RESID 11 (S): HA 4.430 4.430 4.132 0.298 RESID 11 (S): CA 58.350 58.350 59.228 -0.879 RESID 11 (S): CB 63.930 63.930 62.077 1.853 RESID 11 (S): H 8.448 8.448 8.635 -0.187 N HA C CA CB H RESID 3 (A): ----- -0.057 ----- 0.186 -0.946 0.828 RESID 4 (Q): ----- 0.048 ----- ----- 0.093 -0.046 RESID 11 (S): ----- 0.298 ----- -0.879 1.853 -0.187 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 4 Average Difference: 0.001 +/- 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: 0.519 ppm Count: 3 Average Difference: 0.223 +/- 0.573 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 4 Average Difference: -0.402 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 3 Average Difference: -0.198 +/- 0.550 ppm