For BMRB entry 18914: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.406 0.100 RESID 5 (C): CA 55.473 55.473 57.434 -1.960 RESID 5 (C): CB 46.967 46.967 26.958 20.009 RESID 5 (C): H 9.053 9.053 8.725 0.328 RESID 9 (R): HA 3.928 3.928 4.022 -0.094 RESID 9 (R): CA 56.907 56.907 57.018 -0.111 RESID 9 (R): CB 28.198 28.198 29.051 -0.853 RESID 9 (R): H 9.525 9.525 8.899 0.626 RESID 10 (G): CA 45.271 45.271 44.763 0.508 RESID 10 (G): H 8.487 8.487 8.298 0.189 RESID 14 (C): HA 5.506 5.506 5.448 0.058 RESID 14 (C): CA 55.473 55.473 57.587 -2.114 RESID 14 (C): CB 46.967 46.967 27.071 19.896 RESID 14 (C): H 9.053 9.053 8.789 0.264 N HA C CA CB H RESID 9 (R): ----- -0.094 ----- -0.111 -0.853 0.626 RESID 10 (G): ----- ----- ----- 0.508 ----- 0.189 RESID 14 (C): ----- 0.058 ----- -2.114 19.896 0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 5 Average Difference: -0.117 +/- 0.258 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: 1.465 ppm Count: 4 Average Difference: 0.919 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 16.299 ppm Count: 3 Average Difference: -13.017 +/- 12.012 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 4 Average Difference: -0.352 +/- 0.192 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.474 0.032 RESID 5 (C): CA 55.473 55.473 57.243 -1.770 RESID 5 (C): CB 46.967 46.967 27.417 19.550 RESID 5 (C): H 9.053 9.053 8.753 0.300 RESID 9 (R): HA 3.928 3.928 4.056 -0.128 RESID 9 (R): CA 56.907 56.907 56.542 0.365 RESID 9 (R): CB 28.198 28.198 28.361 -0.163 RESID 9 (R): H 9.525 9.525 9.172 0.353 RESID 10 (G): CA 45.271 45.271 44.971 0.300 RESID 10 (G): H 8.487 8.487 8.278 0.209 RESID 14 (C): HA 5.506 5.506 5.531 -0.025 RESID 14 (C): CA 55.473 55.473 57.290 -1.817 RESID 14 (C): CB 46.967 46.967 27.615 19.352 RESID 14 (C): H 9.053 9.053 8.701 0.352 N HA C CA CB H RESID 9 (R): ----- -0.128 ----- 0.365 -0.163 0.353 RESID 10 (G): ----- ----- ----- 0.300 ----- 0.209 RESID 14 (C): ----- -0.025 ----- -1.817 19.352 0.352 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 5 Average Difference: -0.092 +/- 0.284 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: 1.290 ppm Count: 4 Average Difference: 0.730 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 15.882 ppm Count: 3 Average Difference: -12.913 +/- 11.325 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 4 Average Difference: -0.304 +/- 0.067 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.079 0.427 RESID 5 (C): CA 55.473 55.473 57.634 -2.161 RESID 5 (C): CB 46.967 46.967 26.779 20.188 RESID 5 (C): H 9.053 9.053 8.796 0.257 RESID 9 (R): HA 3.928 3.928 4.029 -0.102 RESID 9 (R): CA 56.907 56.907 56.970 -0.063 RESID 9 (R): CB 28.198 28.198 29.052 -0.854 RESID 9 (R): H 9.525 9.525 8.992 0.533 RESID 10 (G): CA 45.271 45.271 44.942 0.329 RESID 10 (G): H 8.487 8.487 8.434 0.053 RESID 14 (C): HA 5.506 5.506 5.409 0.097 RESID 14 (C): CA 55.473 55.473 57.292 -1.819 RESID 14 (C): CB 46.967 46.967 27.563 19.404 RESID 14 (C): H 9.053 9.053 8.732 0.321 N HA C CA CB H RESID 9 (R): ----- -0.102 ----- -0.063 -0.854 0.533 RESID 10 (G): ----- ----- ----- 0.329 ----- 0.053 RESID 14 (C): ----- 0.097 ----- -1.819 19.404 0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 5 Average Difference: -0.187 +/- 0.290 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: 1.422 ppm Count: 4 Average Difference: 0.928 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 16.174 ppm Count: 3 Average Difference: -12.913 +/- 11.929 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 4 Average Difference: -0.291 +/- 0.198 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.563 -0.057 RESID 5 (C): CA 55.473 55.473 57.486 -2.013 RESID 5 (C): CB 46.967 46.967 27.699 19.268 RESID 5 (C): H 9.053 9.053 8.764 0.289 RESID 9 (R): HA 3.928 3.928 4.023 -0.095 RESID 9 (R): CA 56.907 56.907 56.958 -0.051 RESID 9 (R): CB 28.198 28.198 29.064 -0.867 RESID 9 (R): H 9.525 9.525 8.979 0.546 RESID 10 (G): CA 45.271 45.271 44.833 0.438 RESID 10 (G): H 8.487 8.487 8.468 0.019 RESID 14 (C): HA 5.506 5.506 5.410 0.096 RESID 14 (C): CA 55.473 55.473 57.556 -2.083 RESID 14 (C): CB 46.967 46.967 27.388 19.579 RESID 14 (C): H 9.053 9.053 8.694 0.359 N HA C CA CB H RESID 9 (R): ----- -0.095 ----- -0.051 -0.867 0.546 RESID 10 (G): ----- ----- ----- 0.438 ----- 0.019 RESID 14 (C): ----- 0.096 ----- -2.083 19.579 0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 5 Average Difference: -0.095 +/- 0.271 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: 1.465 ppm Count: 4 Average Difference: 0.927 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 15.868 ppm Count: 3 Average Difference: -12.660 +/- 11.716 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 4 Average Difference: -0.303 +/- 0.218 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.523 -0.017 RESID 5 (C): CA 55.473 55.473 57.157 -1.684 RESID 5 (C): CB 46.967 46.967 27.119 19.848 RESID 5 (C): H 9.053 9.053 8.725 0.329 RESID 9 (R): HA 3.928 3.928 4.054 -0.126 RESID 9 (R): CA 56.907 56.907 56.663 0.244 RESID 9 (R): CB 28.198 28.198 28.618 -0.420 RESID 9 (R): H 9.525 9.525 8.974 0.551 RESID 10 (G): CA 45.271 45.271 44.841 0.430 RESID 10 (G): H 8.487 8.487 8.389 0.098 RESID 14 (C): HA 5.506 5.506 5.117 0.389 RESID 14 (C): CA 55.473 55.473 57.617 -2.144 RESID 14 (C): CB 46.967 46.967 26.837 20.130 RESID 14 (C): H 9.053 9.053 8.758 0.295 N HA C CA CB H RESID 9 (R): ----- -0.126 ----- 0.244 -0.420 0.551 RESID 10 (G): ----- ----- ----- 0.430 ----- 0.098 RESID 14 (C): ----- 0.389 ----- -2.144 20.130 0.295 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 5 Average Difference: -0.159 +/- 0.304 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: 1.385 ppm Count: 4 Average Difference: 0.789 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 16.323 ppm Count: 3 Average Difference: -13.186 +/- 11.784 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 4 Average Difference: -0.318 +/- 0.185 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.547 -0.041 RESID 5 (C): CA 55.473 55.473 57.565 -2.092 RESID 5 (C): CB 46.967 46.967 27.580 19.387 RESID 5 (C): H 9.053 9.053 8.785 0.268 RESID 9 (R): HA 3.928 3.928 4.059 -0.131 RESID 9 (R): CA 56.907 56.907 56.910 -0.002 RESID 9 (R): CB 28.198 28.198 29.076 -0.878 RESID 9 (R): H 9.525 9.525 9.097 0.428 RESID 10 (G): CA 45.271 45.271 45.118 0.153 RESID 10 (G): H 8.487 8.487 8.346 0.141 RESID 14 (C): HA 5.506 5.506 5.613 -0.107 RESID 14 (C): CA 55.473 55.473 57.436 -1.963 RESID 14 (C): CB 46.967 46.967 27.614 19.352 RESID 14 (C): H 9.053 9.053 8.726 0.327 N HA C CA CB H RESID 9 (R): ----- -0.131 ----- -0.002 -0.878 0.428 RESID 10 (G): ----- ----- ----- 0.153 ----- 0.141 RESID 14 (C): ----- -0.107 ----- -1.963 19.352 0.327 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 5 Average Difference: -0.041 +/- 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: 1.436 ppm Count: 4 Average Difference: 0.976 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 15.823 ppm Count: 3 Average Difference: -12.620 +/- 11.690 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 4 Average Difference: -0.291 +/- 0.120 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.298 0.208 RESID 5 (C): CA 55.473 55.473 57.471 -1.998 RESID 5 (C): CB 46.967 46.967 27.415 19.552 RESID 5 (C): H 9.053 9.053 8.750 0.303 RESID 9 (R): HA 3.928 3.928 4.031 -0.103 RESID 9 (R): CA 56.907 56.907 56.991 -0.084 RESID 9 (R): CB 28.198 28.198 28.842 -0.644 RESID 9 (R): H 9.525 9.525 9.167 0.358 RESID 10 (G): CA 45.271 45.271 44.697 0.574 RESID 10 (G): H 8.487 8.487 8.262 0.225 RESID 14 (C): HA 5.506 5.506 5.526 -0.020 RESID 14 (C): CA 55.473 55.473 57.219 -1.746 RESID 14 (C): CB 46.967 46.967 27.901 19.066 RESID 14 (C): H 9.053 9.053 8.716 0.337 N HA C CA CB H RESID 9 (R): ----- -0.103 ----- -0.084 -0.644 0.358 RESID 10 (G): ----- ----- ----- 0.574 ----- 0.225 RESID 14 (C): ----- -0.020 ----- -1.746 19.066 0.337 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 5 Average Difference: -0.116 +/- 0.268 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: 1.358 ppm Count: 4 Average Difference: 0.813 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 15.771 ppm Count: 3 Average Difference: -12.658 +/- 11.523 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 4 Average Difference: -0.306 +/- 0.058 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.567 -0.061 RESID 5 (C): CA 55.473 55.473 57.352 -1.879 RESID 5 (C): CB 46.967 46.967 27.632 19.335 RESID 5 (C): H 9.053 9.053 8.671 0.382 RESID 9 (R): HA 3.928 3.928 4.043 -0.115 RESID 9 (R): CA 56.907 56.907 56.922 -0.015 RESID 9 (R): CB 28.198 28.198 29.073 -0.875 RESID 9 (R): H 9.525 9.525 8.990 0.535 RESID 10 (G): CA 45.271 45.271 44.953 0.318 RESID 10 (G): H 8.487 8.487 8.397 0.090 RESID 14 (C): HA 5.506 5.506 5.448 0.058 RESID 14 (C): CA 55.473 55.473 57.485 -2.012 RESID 14 (C): CB 46.967 46.967 27.332 19.635 RESID 14 (C): H 9.053 9.053 8.789 0.264 N HA C CA CB H RESID 9 (R): ----- -0.115 ----- -0.015 -0.875 0.535 RESID 10 (G): ----- ----- ----- 0.318 ----- 0.090 RESID 14 (C): ----- 0.058 ----- -2.012 19.635 0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 5 Average Difference: -0.074 +/- 0.269 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: 1.386 ppm Count: 4 Average Difference: 0.897 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 15.918 ppm Count: 3 Average Difference: -12.698 +/- 11.756 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 4 Average Difference: -0.318 +/- 0.188 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.362 0.144 RESID 5 (C): CA 55.473 55.473 57.438 -1.965 RESID 5 (C): CB 46.967 46.967 27.233 19.734 RESID 5 (C): H 9.053 9.053 8.744 0.309 RESID 9 (R): HA 3.928 3.928 4.058 -0.130 RESID 9 (R): CA 56.907 56.907 56.745 0.162 RESID 9 (R): CB 28.198 28.198 28.567 -0.369 RESID 9 (R): H 9.525 9.525 8.992 0.533 RESID 10 (G): CA 45.271 45.271 44.674 0.597 RESID 10 (G): H 8.487 8.487 8.219 0.268 RESID 14 (C): HA 5.506 5.506 5.243 0.263 RESID 14 (C): CA 55.473 55.473 57.492 -2.019 RESID 14 (C): CB 46.967 46.967 26.886 20.081 RESID 14 (C): H 9.053 9.053 8.756 0.297 N HA C CA CB H RESID 9 (R): ----- -0.130 ----- 0.162 -0.369 0.533 RESID 10 (G): ----- ----- ----- 0.597 ----- 0.268 RESID 14 (C): ----- 0.263 ----- -2.019 20.081 0.297 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: 5 Average Difference: -0.162 +/- 0.271 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: 1.442 ppm Count: 4 Average Difference: 0.806 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 16.257 ppm Count: 3 Average Difference: -13.149 +/- 11.708 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 4 Average Difference: -0.352 +/- 0.122 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 4.935 0.571 RESID 5 (C): CA 55.473 55.473 57.934 -2.461 RESID 5 (C): CB 46.967 46.967 26.418 20.549 RESID 5 (C): H 9.053 9.053 8.715 0.338 RESID 9 (R): HA 3.928 3.928 4.084 -0.156 RESID 9 (R): CA 56.907 56.907 57.075 -0.168 RESID 9 (R): CB 28.198 28.198 29.068 -0.870 RESID 9 (R): H 9.525 9.525 9.165 0.360 RESID 10 (G): CA 45.271 45.271 45.003 0.268 RESID 10 (G): H 8.487 8.487 8.377 0.110 RESID 14 (C): HA 5.506 5.506 5.238 0.268 RESID 14 (C): CA 55.473 55.473 57.855 -2.381 RESID 14 (C): CB 46.967 46.967 26.721 20.245 RESID 14 (C): H 9.053 9.053 8.467 0.586 N HA C CA CB H RESID 9 (R): ----- -0.156 ----- -0.168 -0.870 0.360 RESID 10 (G): ----- ----- ----- 0.268 ----- 0.110 RESID 14 (C): ----- 0.268 ----- -2.381 20.245 0.586 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 5 Average Difference: -0.231 +/- 0.333 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: 1.720 ppm Count: 4 Average Difference: 1.186 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 16.662 ppm Count: 3 Average Difference: -13.308 +/- 12.279 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 4 Average Difference: -0.348 +/- 0.194 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.318 0.188 RESID 5 (C): CA 55.473 55.473 57.422 -1.948 RESID 5 (C): CB 46.967 46.967 27.335 19.631 RESID 5 (C): H 9.053 9.053 8.768 0.285 RESID 9 (R): HA 3.928 3.928 4.029 -0.101 RESID 9 (R): CA 56.907 56.907 57.012 -0.105 RESID 9 (R): CB 28.198 28.198 29.097 -0.899 RESID 9 (R): H 9.525 9.525 9.058 0.467 RESID 10 (G): CA 45.271 45.271 44.732 0.539 RESID 10 (G): H 8.487 8.487 8.427 0.060 RESID 14 (C): HA 5.506 5.506 5.513 -0.007 RESID 14 (C): CA 55.473 55.473 57.391 -1.918 RESID 14 (C): CB 46.967 46.967 27.654 19.313 RESID 14 (C): H 9.053 9.053 8.755 0.298 N HA C CA CB H RESID 9 (R): ----- -0.101 ----- -0.105 -0.899 0.467 RESID 10 (G): ----- ----- ----- 0.539 ----- 0.060 RESID 14 (C): ----- -0.007 ----- -1.918 19.313 0.298 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 5 Average Difference: -0.119 +/- 0.267 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: 1.394 ppm Count: 4 Average Difference: 0.858 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 15.908 ppm Count: 3 Average Difference: -12.682 +/- 11.762 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 4 Average Difference: -0.278 +/- 0.167 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.264 0.242 RESID 5 (C): CA 55.473 55.473 57.396 -1.923 RESID 5 (C): CB 46.967 46.967 26.987 19.980 RESID 5 (C): H 9.053 9.053 8.640 0.413 RESID 9 (R): HA 3.928 3.928 4.067 -0.139 RESID 9 (R): CA 56.907 56.907 57.084 -0.177 RESID 9 (R): CB 28.198 28.198 29.062 -0.864 RESID 9 (R): H 9.525 9.525 9.153 0.372 RESID 10 (G): CA 45.271 45.271 44.848 0.423 RESID 10 (G): H 8.487 8.487 8.403 0.084 RESID 14 (C): HA 5.506 5.506 5.412 0.094 RESID 14 (C): CA 55.473 55.473 57.741 -2.268 RESID 14 (C): CB 46.967 46.967 27.312 19.655 RESID 14 (C): H 9.053 9.053 8.648 0.405 N HA C CA CB H RESID 9 (R): ----- -0.139 ----- -0.177 -0.864 0.372 RESID 10 (G): ----- ----- ----- 0.423 ----- 0.084 RESID 14 (C): ----- 0.094 ----- -2.268 19.655 0.405 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 5 Average Difference: -0.140 +/- 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: 1.504 ppm Count: 4 Average Difference: 0.986 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 16.189 ppm Count: 3 Average Difference: -12.924 +/- 11.941 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 4 Average Difference: -0.319 +/- 0.158 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.689 -0.183 RESID 5 (C): CA 55.473 55.473 57.361 -1.888 RESID 5 (C): CB 46.967 46.967 28.072 18.895 RESID 5 (C): H 9.053 9.053 8.736 0.317 RESID 9 (R): HA 3.928 3.928 4.080 -0.152 RESID 9 (R): CA 56.907 56.907 56.550 0.357 RESID 9 (R): CB 28.198 28.198 28.677 -0.479 RESID 9 (R): H 9.525 9.525 9.124 0.401 RESID 10 (G): CA 45.271 45.271 44.946 0.325 RESID 10 (G): H 8.487 8.487 8.347 0.140 RESID 14 (C): HA 5.506 5.506 5.263 0.243 RESID 14 (C): CA 55.473 55.473 57.841 -2.368 RESID 14 (C): CB 46.967 46.967 27.492 19.475 RESID 14 (C): H 9.053 9.053 8.771 0.282 N HA C CA CB H RESID 9 (R): ----- -0.152 ----- 0.357 -0.479 0.401 RESID 10 (G): ----- ----- ----- 0.325 ----- 0.140 RESID 14 (C): ----- 0.243 ----- -2.368 19.475 0.282 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 5 Average Difference: -0.090 +/- 0.316 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: 1.533 ppm Count: 4 Average Difference: 0.894 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 15.669 ppm Count: 3 Average Difference: -12.630 +/- 11.357 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 4 Average Difference: -0.285 +/- 0.109 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.557 -0.051 RESID 5 (C): CA 55.473 55.473 57.586 -2.113 RESID 5 (C): CB 46.967 46.967 27.506 19.461 RESID 5 (C): H 9.053 9.053 8.634 0.419 RESID 9 (R): HA 3.928 3.928 4.055 -0.127 RESID 9 (R): CA 56.907 56.907 56.577 0.330 RESID 9 (R): CB 28.198 28.198 28.588 -0.390 RESID 9 (R): H 9.525 9.525 8.993 0.532 RESID 10 (G): CA 45.271 45.271 44.870 0.401 RESID 10 (G): H 8.487 8.487 8.288 0.199 RESID 14 (C): HA 5.506 5.506 5.358 0.148 RESID 14 (C): CA 55.473 55.473 57.255 -1.782 RESID 14 (C): CB 46.967 46.967 27.642 19.326 RESID 14 (C): H 9.053 9.053 8.735 0.318 N HA C CA CB H RESID 9 (R): ----- -0.127 ----- 0.330 -0.390 0.532 RESID 10 (G): ----- ----- ----- 0.401 ----- 0.199 RESID 14 (C): ----- 0.148 ----- -1.782 19.326 0.318 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 5 Average Difference: -0.110 +/- 0.285 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: 1.406 ppm Count: 4 Average Difference: 0.791 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 15.836 ppm Count: 3 Average Difference: -12.799 +/- 11.422 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 4 Average Difference: -0.367 +/- 0.142 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.592 -0.086 RESID 5 (C): CA 55.473 55.473 57.547 -2.074 RESID 5 (C): CB 46.967 46.967 28.305 18.662 RESID 5 (C): H 9.053 9.053 8.661 0.392 RESID 9 (R): HA 3.928 3.928 4.107 -0.179 RESID 9 (R): CA 56.907 56.907 56.729 0.178 RESID 9 (R): CB 28.198 28.198 28.641 -0.443 RESID 9 (R): H 9.525 9.525 9.178 0.347 RESID 10 (G): CA 45.271 45.271 44.907 0.364 RESID 10 (G): H 8.487 8.487 8.421 0.066 RESID 14 (C): HA 5.506 5.506 5.754 -0.248 RESID 14 (C): CA 55.473 55.473 57.552 -2.079 RESID 14 (C): CB 46.967 46.967 28.940 18.027 RESID 14 (C): H 9.053 9.053 8.708 0.345 N HA C CA CB H RESID 9 (R): ----- -0.179 ----- 0.178 -0.443 0.347 RESID 10 (G): ----- ----- ----- 0.364 ----- 0.066 RESID 14 (C): ----- -0.248 ----- -2.079 18.027 0.345 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 5 Average Difference: 0.002 +/- 0.318 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: 1.482 ppm Count: 4 Average Difference: 0.903 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 14.983 ppm Count: 3 Average Difference: -12.082 +/- 10.851 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 4 Average Difference: -0.288 +/- 0.149 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.274 0.232 RESID 5 (C): CA 55.473 55.473 57.384 -1.911 RESID 5 (C): CB 46.967 46.967 27.494 19.473 RESID 5 (C): H 9.053 9.053 8.657 0.396 RESID 9 (R): HA 3.928 3.928 4.072 -0.144 RESID 9 (R): CA 56.907 56.907 57.018 -0.111 RESID 9 (R): CB 28.198 28.198 29.013 -0.815 RESID 9 (R): H 9.525 9.525 9.180 0.345 RESID 10 (G): CA 45.271 45.271 45.064 0.207 RESID 10 (G): H 8.487 8.487 8.405 0.083 RESID 14 (C): HA 5.506 5.506 5.470 0.036 RESID 14 (C): CA 55.473 55.473 57.557 -2.084 RESID 14 (C): CB 46.967 46.967 27.277 19.690 RESID 14 (C): H 9.053 9.053 8.752 0.301 N HA C CA CB H RESID 9 (R): ----- -0.144 ----- -0.111 -0.815 0.345 RESID 10 (G): ----- ----- ----- 0.207 ----- 0.083 RESID 14 (C): ----- 0.036 ----- -2.084 19.690 0.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 5 Average Difference: -0.119 +/- 0.271 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: 1.419 ppm Count: 4 Average Difference: 0.975 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 15.995 ppm Count: 3 Average Difference: -12.783 +/- 11.776 ppm DATA CS_STAT_INFO HN RMS: 0.306 ppm Count: 4 Average Difference: -0.281 +/- 0.138 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.502 0.004 RESID 5 (C): CA 55.473 55.473 57.880 -2.407 RESID 5 (C): CB 46.967 46.967 28.895 18.072 RESID 5 (C): H 9.053 9.053 8.624 0.429 RESID 9 (R): HA 3.928 3.928 4.064 -0.136 RESID 9 (R): CA 56.907 56.907 57.056 -0.149 RESID 9 (R): CB 28.198 28.198 28.999 -0.801 RESID 9 (R): H 9.525 9.525 9.138 0.387 RESID 10 (G): CA 45.271 45.271 44.852 0.419 RESID 10 (G): H 8.487 8.487 8.419 0.068 RESID 14 (C): HA 5.506 5.506 5.602 -0.096 RESID 14 (C): CA 55.473 55.473 57.703 -2.231 RESID 14 (C): CB 46.967 46.967 27.624 19.343 RESID 14 (C): H 9.053 9.053 8.684 0.369 N HA C CA CB H RESID 9 (R): ----- -0.136 ----- -0.149 -0.801 0.387 RESID 10 (G): ----- ----- ----- 0.419 ----- 0.068 RESID 14 (C): ----- -0.096 ----- -2.231 19.343 0.369 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 5 Average Difference: -0.051 +/- 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: 1.656 ppm Count: 4 Average Difference: 1.092 +/- 1.437 ppm DATA CS_STAT_INFO CB RMS: 15.290 ppm Count: 3 Average Difference: -12.205 +/- 11.281 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 4 Average Difference: -0.313 +/- 0.165 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.026 0.480 RESID 5 (C): CA 55.473 55.473 57.705 -2.232 RESID 5 (C): CB 46.967 46.967 26.839 20.128 RESID 5 (C): H 9.053 9.053 8.750 0.303 RESID 9 (R): HA 3.928 3.928 4.032 -0.104 RESID 9 (R): CA 56.907 56.907 56.974 -0.067 RESID 9 (R): CB 28.198 28.198 28.869 -0.671 RESID 9 (R): H 9.525 9.525 9.205 0.320 RESID 10 (G): CA 45.271 45.271 44.795 0.476 RESID 10 (G): H 8.487 8.487 8.312 0.175 RESID 14 (C): HA 5.506 5.506 5.378 0.128 RESID 14 (C): CA 55.473 55.473 57.418 -1.945 RESID 14 (C): CB 46.967 46.967 27.228 19.739 RESID 14 (C): H 9.053 9.053 8.819 0.234 N HA C CA CB H RESID 9 (R): ----- -0.104 ----- -0.067 -0.671 0.320 RESID 10 (G): ----- ----- ----- 0.476 ----- 0.175 RESID 14 (C): ----- 0.128 ----- -1.945 19.739 0.234 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 5 Average Difference: -0.201 +/- 0.299 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: 1.500 ppm Count: 4 Average Difference: 0.942 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 16.281 ppm Count: 3 Average Difference: -13.065 +/- 11.897 ppm DATA CS_STAT_INFO HN RMS: 0.265 ppm Count: 4 Average Difference: -0.258 +/- 0.067 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.676 -0.170 RESID 5 (C): CA 55.473 55.473 57.447 -1.974 RESID 5 (C): CB 46.967 46.967 27.564 19.403 RESID 5 (C): H 9.053 9.053 8.756 0.297 RESID 9 (R): HA 3.928 3.928 4.089 -0.161 RESID 9 (R): CA 56.907 56.907 56.651 0.256 RESID 9 (R): CB 28.198 28.198 28.585 -0.387 RESID 9 (R): H 9.525 9.525 9.111 0.414 RESID 10 (G): CA 45.271 45.271 45.068 0.203 RESID 10 (G): H 8.487 8.487 8.475 0.012 RESID 14 (C): HA 5.506 5.506 5.485 0.021 RESID 14 (C): CA 55.473 55.473 57.819 -2.345 RESID 14 (C): CB 46.967 46.967 28.147 18.820 RESID 14 (C): H 9.053 9.053 8.673 0.380 N HA C CA CB H RESID 9 (R): ----- -0.161 ----- 0.256 -0.387 0.414 RESID 10 (G): ----- ----- ----- 0.203 ----- 0.012 RESID 14 (C): ----- 0.021 ----- -2.345 18.820 0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 5 Average Difference: -0.041 +/- 0.299 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: 1.541 ppm Count: 4 Average Difference: 0.965 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 15.608 ppm Count: 3 Average Difference: -12.612 +/- 11.261 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 4 Average Difference: -0.276 +/- 0.182 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.506 5.506 5.612 -0.106 RESID 5 (C): CA 55.473 55.473 57.658 -2.185 RESID 5 (C): CB 46.967 46.967 27.884 19.083 RESID 5 (C): H 9.053 9.053 8.757 0.296 RESID 9 (R): HA 3.928 3.928 4.076 -0.148 RESID 9 (R): CA 56.907 56.907 56.702 0.205 RESID 9 (R): CB 28.198 28.198 28.642 -0.444 RESID 9 (R): H 9.525 9.525 9.014 0.511 RESID 10 (G): CA 45.271 45.271 44.695 0.576 RESID 10 (G): H 8.487 8.487 8.345 0.142 RESID 14 (C): HA 5.506 5.506 5.620 -0.114 RESID 14 (C): CA 55.473 55.473 57.626 -2.153 RESID 14 (C): CB 46.967 46.967 28.233 18.734 RESID 14 (C): H 9.053 9.053 8.673 0.380 N HA C CA CB H RESID 9 (R): ----- -0.148 ----- 0.205 -0.444 0.511 RESID 10 (G): ----- ----- ----- 0.576 ----- 0.142 RESID 14 (C): ----- -0.114 ----- -2.153 18.734 0.380 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 5 Average Difference: -0.031 +/- 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: 1.564 ppm Count: 4 Average Difference: 0.889 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 15.442 ppm Count: 3 Average Difference: -12.458 +/- 11.175 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 4 Average Difference: -0.332 +/- 0.154 ppm