For BMRB entry 18937: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.300 -0.122 RESID 9 (R): CA 56.614 56.614 57.065 -0.451 RESID 9 (R): CB 29.835 29.835 29.514 0.321 RESID 9 (R): H 8.739 8.739 8.716 0.023 RESID 10 (G): CA 45.245 45.245 44.826 0.419 RESID 10 (G): H 8.527 8.527 8.595 -0.068 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.419 ----- -0.068 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 3 Average Difference: -0.143 +/- 0.286 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: 0.435 ppm Count: 2 Average Difference: 0.016 +/- 0.615 ppm DATA CS_STAT_INFO CB RMS: 0.321 ppm Count: 1 Average Difference: -0.321 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.051 ppm Count: 2 Average Difference: 0.022 +/- 0.064 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.124 0.054 RESID 9 (R): CA 56.614 56.614 57.687 -1.073 RESID 9 (R): CB 29.835 29.835 29.410 0.425 RESID 9 (R): H 8.739 8.739 8.784 -0.045 RESID 10 (G): CA 45.245 45.245 44.898 0.347 RESID 10 (G): H 8.527 8.527 8.682 -0.155 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.347 ----- -0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 3 Average Difference: -0.226 +/- 0.226 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: 0.797 ppm Count: 2 Average Difference: 0.363 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.425 ppm Count: 1 Average Difference: -0.425 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.114 ppm Count: 2 Average Difference: 0.100 +/- 0.078 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.289 -0.111 RESID 9 (R): CA 56.614 56.614 57.096 -0.482 RESID 9 (R): CB 29.835 29.835 29.515 0.320 RESID 9 (R): H 8.739 8.739 8.720 0.019 RESID 10 (G): CA 45.245 45.245 44.769 0.476 RESID 10 (G): H 8.527 8.527 8.584 -0.057 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.476 ----- -0.057 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 3 Average Difference: -0.096 +/- 0.247 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: 0.479 ppm Count: 2 Average Difference: 0.003 +/- 0.677 ppm DATA CS_STAT_INFO CB RMS: 0.320 ppm Count: 1 Average Difference: -0.320 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.042 ppm Count: 2 Average Difference: 0.019 +/- 0.053 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.353 -0.175 RESID 9 (R): CA 56.614 56.614 55.719 0.895 RESID 9 (R): CB 29.835 29.835 28.531 1.304 RESID 9 (R): H 8.739 8.739 8.804 -0.065 RESID 10 (G): CA 45.245 45.245 45.540 -0.295 RESID 10 (G): H 8.527 8.527 8.563 -0.036 N HA C CA CB H RESID 10 (G): ----- ----- ----- -0.295 ----- -0.036 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 3 Average Difference: -0.036 +/- 0.250 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: 0.666 ppm Count: 2 Average Difference: -0.300 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 1 Average Difference: -1.304 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.053 ppm Count: 2 Average Difference: 0.050 +/- 0.021 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.260 -0.082 RESID 9 (R): CA 56.614 56.614 56.486 0.128 RESID 9 (R): CB 29.835 29.835 28.640 1.195 RESID 9 (R): H 8.739 8.739 8.884 -0.145 RESID 10 (G): CA 45.245 45.245 44.799 0.446 RESID 10 (G): H 8.527 8.527 8.705 -0.178 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.446 ----- -0.178 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 3 Average Difference: -0.186 +/- 0.288 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: 0.328 ppm Count: 2 Average Difference: -0.287 +/- 0.225 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 1 Average Difference: -1.195 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.162 ppm Count: 2 Average Difference: 0.161 +/- 0.023 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.288 -0.110 RESID 9 (R): CA 56.614 56.614 57.281 -0.667 RESID 9 (R): CB 29.835 29.835 29.467 0.368 RESID 9 (R): H 8.739 8.739 8.739 -0.000 RESID 10 (G): CA 45.245 45.245 44.675 0.570 RESID 10 (G): H 8.527 8.527 8.568 -0.041 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.570 ----- -0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 3 Average Difference: -0.156 +/- 0.286 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: 0.621 ppm Count: 2 Average Difference: 0.048 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.368 ppm Count: 1 Average Difference: -0.368 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.029 ppm Count: 2 Average Difference: 0.021 +/- 0.029 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.208 -0.030 RESID 9 (R): CA 56.614 56.614 57.161 -0.547 RESID 9 (R): CB 29.835 29.835 29.274 0.561 RESID 9 (R): H 8.739 8.739 8.768 -0.029 RESID 10 (G): CA 45.245 45.245 44.873 0.372 RESID 10 (G): H 8.527 8.527 8.525 0.002 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.372 ----- 0.002 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 3 Average Difference: -0.089 +/- 0.199 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: 0.468 ppm Count: 2 Average Difference: 0.088 +/- 0.650 ppm DATA CS_STAT_INFO CB RMS: 0.561 ppm Count: 1 Average Difference: -0.561 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.021 ppm Count: 2 Average Difference: 0.014 +/- 0.022 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.361 -0.183 RESID 9 (R): CA 56.614 56.614 57.315 -0.701 RESID 9 (R): CB 29.835 29.835 29.816 0.019 RESID 9 (R): H 8.739 8.739 8.778 -0.039 RESID 10 (G): CA 45.245 45.245 44.697 0.548 RESID 10 (G): H 8.527 8.527 8.545 -0.018 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.548 ----- -0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 3 Average Difference: -0.071 +/- 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: 0.629 ppm Count: 2 Average Difference: 0.076 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.019 ppm Count: 1 Average Difference: -0.019 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.030 ppm Count: 2 Average Difference: 0.029 +/- 0.015 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.094 0.084 RESID 9 (R): CA 56.614 56.614 57.685 -1.071 RESID 9 (R): CB 29.835 29.835 29.362 0.473 RESID 9 (R): H 8.739 8.739 8.852 -0.113 RESID 10 (G): CA 45.245 45.245 44.573 0.672 RESID 10 (G): H 8.527 8.527 8.452 0.075 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.672 ----- 0.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 3 Average Difference: -0.189 +/- 0.193 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: 0.894 ppm Count: 2 Average Difference: 0.199 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 0.473 ppm Count: 1 Average Difference: -0.473 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.096 ppm Count: 2 Average Difference: 0.019 +/- 0.133 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.300 -0.122 RESID 9 (R): CA 56.614 56.614 56.718 -0.104 RESID 9 (R): CB 29.835 29.835 29.454 0.381 RESID 9 (R): H 8.739 8.739 8.714 0.025 RESID 10 (G): CA 45.245 45.245 45.013 0.232 RESID 10 (G): H 8.527 8.527 8.424 0.103 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.232 ----- 0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 3 Average Difference: -0.060 +/- 0.232 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: 0.180 ppm Count: 2 Average Difference: -0.064 +/- 0.238 ppm DATA CS_STAT_INFO CB RMS: 0.381 ppm Count: 1 Average Difference: -0.381 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.075 ppm Count: 2 Average Difference: -0.064 +/- 0.055 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.387 -0.209 RESID 9 (R): CA 56.614 56.614 55.554 1.060 RESID 9 (R): CB 29.835 29.835 28.523 1.312 RESID 9 (R): H 8.739 8.739 8.791 -0.052 RESID 10 (G): CA 45.245 45.245 44.824 0.421 RESID 10 (G): H 8.527 8.527 8.274 0.253 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.421 ----- 0.253 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: 3 Average Difference: -0.081 +/- 0.303 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: 0.806 ppm Count: 2 Average Difference: -0.741 +/- 0.451 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 1 Average Difference: -1.312 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.182 ppm Count: 2 Average Difference: -0.100 +/- 0.216 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.397 -0.219 RESID 9 (R): CA 56.614 56.614 55.596 1.018 RESID 9 (R): CB 29.835 29.835 28.586 1.249 RESID 9 (R): H 8.739 8.739 8.788 -0.049 RESID 10 (G): CA 45.245 45.245 44.892 0.353 RESID 10 (G): H 8.527 8.527 8.237 0.290 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.353 ----- 0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 3 Average Difference: -0.063 +/- 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: 0.762 ppm Count: 2 Average Difference: -0.685 +/- 0.470 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 1 Average Difference: -1.249 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.208 ppm Count: 2 Average Difference: -0.120 +/- 0.240 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.407 -0.229 RESID 9 (R): CA 56.614 56.614 55.589 1.025 RESID 9 (R): CB 29.835 29.835 28.643 1.192 RESID 9 (R): H 8.739 8.739 8.692 0.047 RESID 10 (G): CA 45.245 45.245 44.777 0.468 RESID 10 (G): H 8.527 8.527 8.172 0.355 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.468 ----- 0.355 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 3 Average Difference: -0.094 +/- 0.327 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: 0.797 ppm Count: 2 Average Difference: -0.746 +/- 0.394 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 1 Average Difference: -1.192 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.253 ppm Count: 2 Average Difference: -0.201 +/- 0.218 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.147 0.031 RESID 9 (R): CA 56.614 56.614 57.730 -1.116 RESID 9 (R): CB 29.835 29.835 29.519 0.316 RESID 9 (R): H 8.739 8.739 8.863 -0.124 RESID 10 (G): CA 45.245 45.245 44.603 0.642 RESID 10 (G): H 8.527 8.527 8.856 -0.329 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.642 ----- -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: 0.263 ppm Count: 3 Average Difference: -0.192 +/- 0.220 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: 0.910 ppm Count: 2 Average Difference: 0.237 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 0.316 ppm Count: 1 Average Difference: -0.316 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.249 ppm Count: 2 Average Difference: 0.226 +/- 0.146 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.326 -0.148 RESID 9 (R): CA 56.614 56.614 55.660 0.954 RESID 9 (R): CB 29.835 29.835 28.819 1.016 RESID 9 (R): H 8.739 8.739 8.728 0.011 RESID 10 (G): CA 45.245 45.245 45.231 0.014 RESID 10 (G): H 8.527 8.527 8.440 0.087 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.014 ----- 0.087 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: 3 Average Difference: -0.062 +/- 0.249 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: 0.675 ppm Count: 2 Average Difference: -0.484 +/- 0.665 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 1 Average Difference: -1.016 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.062 ppm Count: 2 Average Difference: -0.049 +/- 0.054 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.247 -0.069 RESID 9 (R): CA 56.614 56.614 56.837 -0.223 RESID 9 (R): CB 29.835 29.835 29.506 0.329 RESID 9 (R): H 8.739 8.739 8.718 0.021 RESID 10 (G): CA 45.245 45.245 44.996 0.249 RESID 10 (G): H 8.527 8.527 8.565 -0.038 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.249 ----- -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 3 Average Difference: -0.082 +/- 0.215 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: 0.236 ppm Count: 2 Average Difference: -0.013 +/- 0.333 ppm DATA CS_STAT_INFO CB RMS: 0.329 ppm Count: 1 Average Difference: -0.329 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.031 ppm Count: 2 Average Difference: 0.009 +/- 0.042 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.165 0.013 RESID 9 (R): CA 56.614 56.614 57.674 -1.060 RESID 9 (R): CB 29.835 29.835 29.582 0.253 RESID 9 (R): H 8.739 8.739 8.755 -0.016 RESID 10 (G): CA 45.245 45.245 44.641 0.604 RESID 10 (G): H 8.527 8.527 8.531 -0.004 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.604 ----- -0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 3 Average Difference: -0.165 +/- 0.215 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: 0.863 ppm Count: 2 Average Difference: 0.228 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 0.253 ppm Count: 1 Average Difference: -0.253 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.012 ppm Count: 2 Average Difference: 0.010 +/- 0.008 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.326 -0.148 RESID 9 (R): CA 56.614 56.614 56.413 0.201 RESID 9 (R): CB 29.835 29.835 28.873 0.962 RESID 9 (R): H 8.739 8.739 8.818 -0.079 RESID 10 (G): CA 45.245 45.245 45.004 0.241 RESID 10 (G): H 8.527 8.527 8.322 0.205 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.241 ----- 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: 0.226 ppm Count: 3 Average Difference: -0.079 +/- 0.260 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: 0.222 ppm Count: 2 Average Difference: -0.221 +/- 0.028 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 1 Average Difference: -0.962 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.155 ppm Count: 2 Average Difference: -0.063 +/- 0.201 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.392 -0.214 RESID 9 (R): CA 56.614 56.614 55.997 0.617 RESID 9 (R): CB 29.835 29.835 29.143 0.692 RESID 9 (R): H 8.739 8.739 8.724 0.015 RESID 10 (G): CA 45.245 45.245 45.328 -0.083 RESID 10 (G): H 8.527 8.527 8.380 0.147 N HA C CA CB H RESID 10 (G): ----- ----- ----- -0.083 ----- 0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 3 Average Difference: -0.028 +/- 0.270 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: 0.440 ppm Count: 2 Average Difference: -0.267 +/- 0.495 ppm DATA CS_STAT_INFO CB RMS: 0.692 ppm Count: 1 Average Difference: -0.692 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.105 ppm Count: 2 Average Difference: -0.081 +/- 0.093 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 9 (R): HA 4.178 4.178 4.272 -0.094 RESID 9 (R): CA 56.614 56.614 56.730 -0.116 RESID 9 (R): CB 29.835 29.835 29.495 0.340 RESID 9 (R): H 8.739 8.739 8.705 0.034 RESID 10 (G): CA 45.245 45.245 44.804 0.441 RESID 10 (G): H 8.527 8.527 8.280 0.247 N HA C CA CB H RESID 10 (G): ----- ----- ----- 0.441 ----- 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: 0.206 ppm Count: 3 Average Difference: -0.084 +/- 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: 0.323 ppm Count: 2 Average Difference: -0.163 +/- 0.394 ppm DATA CS_STAT_INFO CB RMS: 0.340 ppm Count: 1 Average Difference: -0.340 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.176 ppm Count: 2 Average Difference: -0.141 +/- 0.150 ppm