For BMRB entry 19062: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.539 -0.539 RESID 2 (T): C 173.500 173.500 173.744 -0.244 RESID 2 (T): CA 62.600 62.600 61.968 0.632 RESID 2 (T): CB 72.500 72.500 70.082 2.418 RESID 3 (I): N 127.000 127.000 123.793 3.207 RESID 3 (I): C 174.100 174.100 175.011 -0.911 RESID 3 (I): CA 60.200 60.200 61.736 -1.536 RESID 3 (I): CB 41.800 41.800 39.907 1.893 RESID 4 (A): N 128.000 128.000 130.134 -2.134 RESID 4 (A): C 174.500 174.500 176.192 -1.692 RESID 4 (A): CA 49.900 49.900 52.160 -2.260 RESID 4 (A): CB 22.100 22.100 20.058 2.042 RESID 5 (A): N 125.100 125.100 126.625 -1.525 RESID 5 (A): C 173.300 173.300 176.158 -2.858 RESID 5 (A): CA 50.300 50.300 52.032 -1.732 RESID 5 (A): CB 22.900 22.900 20.224 2.676 RESID 6 (L): N 127.000 127.000 120.601 6.399 RESID 6 (L): C 174.200 174.200 175.879 -1.679 RESID 6 (L): CA 54.400 54.400 55.132 -0.732 RESID 6 (L): CB 45.500 45.500 43.436 2.064 RESID 7 (L): N 127.500 127.500 121.300 6.200 RESID 7 (L): C 173.900 173.900 177.119 -3.219 RESID 7 (L): CA 54.100 54.100 54.921 -0.821 RESID 7 (L): CB 44.300 44.300 42.979 1.321 RESID 8 (S): N 117.200 117.200 119.163 -1.963 RESID 8 (S): C 173.600 173.600 172.681 0.919 RESID 8 (S): CA 55.400 55.400 57.131 -1.731 RESID 8 (S): CB 63.200 63.200 63.614 -0.414 RESID 9 (P): C 174.800 174.800 175.855 -1.055 RESID 9 (P): CA 62.600 62.600 63.228 -0.628 RESID 9 (P): CB 32.600 32.600 32.201 0.399 RESID 10 (Y): N 127.300 127.300 120.409 6.891 RESID 10 (Y): C 173.600 173.600 176.013 -2.413 RESID 10 (Y): CA 57.700 57.700 57.924 -0.224 RESID 10 (Y): CB 43.800 43.800 40.329 3.471 N HA C CA CB H RESID 3 (I): 3.207 ----- -0.911 -1.536 1.893 ----- RESID 4 (A): -2.134 ----- -1.692 -2.260 2.042 ----- RESID 5 (A): -1.525 ----- -2.858 -1.732 2.676 ----- RESID 6 (L): 6.399 ----- -1.679 -0.732 2.064 ----- RESID 7 (L): 6.200 ----- -3.219 -0.821 1.321 ----- RESID 8 (S): -1.963 ----- 0.919 -1.731 -0.414 ----- RESID 9 (P): ----- ----- -1.055 -0.628 0.399 ----- RESID 10 (Y): 6.891 ----- -2.413 -0.224 3.471 ----- DATA CS_STAT_INFO N RMS: 4.304 ppm Count: 8 Average Difference: -2.067 +/- 4.036 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.911 ppm Count: 9 Average Difference: 1.461 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 9 Average Difference: 1.004 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 2.085 ppm Count: 9 Average Difference: -1.763 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.024 -0.024 RESID 2 (T): C 173.500 173.500 173.636 -0.136 RESID 2 (T): CA 62.600 62.600 61.982 0.618 RESID 2 (T): CB 72.500 72.500 70.037 2.463 RESID 3 (I): N 127.000 127.000 123.953 3.047 RESID 3 (I): C 174.100 174.100 175.003 -0.903 RESID 3 (I): CA 60.200 60.200 61.655 -1.455 RESID 3 (I): CB 41.800 41.800 39.899 1.901 RESID 4 (A): N 128.000 128.000 130.183 -2.183 RESID 4 (A): C 174.500 174.500 176.194 -1.694 RESID 4 (A): CA 49.900 49.900 52.156 -2.256 RESID 4 (A): CB 22.100 22.100 20.068 2.032 RESID 5 (A): N 125.100 125.100 126.617 -1.517 RESID 5 (A): C 173.300 173.300 176.166 -2.866 RESID 5 (A): CA 50.300 50.300 52.031 -1.730 RESID 5 (A): CB 22.900 22.900 20.218 2.683 RESID 6 (L): N 127.000 127.000 120.640 6.360 RESID 6 (L): C 174.200 174.200 175.875 -1.675 RESID 6 (L): CA 54.400 54.400 55.132 -0.732 RESID 6 (L): CB 45.500 45.500 43.444 2.056 RESID 7 (L): N 127.500 127.500 121.342 6.158 RESID 7 (L): C 173.900 173.900 177.133 -3.233 RESID 7 (L): CA 54.100 54.100 54.929 -0.829 RESID 7 (L): CB 44.300 44.300 43.005 1.295 RESID 8 (S): N 117.200 117.200 119.165 -1.965 RESID 8 (S): C 173.600 173.600 172.687 0.913 RESID 8 (S): CA 55.400 55.400 57.217 -1.817 RESID 8 (S): CB 63.200 63.200 63.662 -0.462 RESID 9 (P): C 174.800 174.800 175.855 -1.055 RESID 9 (P): CA 62.600 62.600 63.243 -0.643 RESID 9 (P): CB 32.600 32.600 32.195 0.405 RESID 10 (Y): N 127.300 127.300 120.373 6.927 RESID 10 (Y): C 173.600 173.600 175.955 -2.355 RESID 10 (Y): CA 57.700 57.700 57.958 -0.258 RESID 10 (Y): CB 43.800 43.800 40.354 3.446 N HA C CA CB H RESID 3 (I): 3.047 ----- -0.903 -1.455 1.901 ----- RESID 4 (A): -2.183 ----- -1.694 -2.256 2.032 ----- RESID 5 (A): -1.517 ----- -2.866 -1.730 2.683 ----- RESID 6 (L): 6.360 ----- -1.675 -0.732 2.056 ----- RESID 7 (L): 6.158 ----- -3.233 -0.829 1.295 ----- RESID 8 (S): -1.965 ----- 0.913 -1.817 -0.462 ----- RESID 9 (P): ----- ----- -1.055 -0.643 0.405 ----- RESID 10 (Y): 6.927 ----- -2.355 -0.258 3.446 ----- DATA CS_STAT_INFO N RMS: 4.280 ppm Count: 8 Average Difference: -2.100 +/- 3.987 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.905 ppm Count: 9 Average Difference: 1.445 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 9 Average Difference: 1.011 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 2.086 ppm Count: 9 Average Difference: -1.758 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.180 -0.180 RESID 2 (T): C 173.500 173.500 173.778 -0.278 RESID 2 (T): CA 62.600 62.600 61.983 0.617 RESID 2 (T): CB 72.500 72.500 69.986 2.514 RESID 3 (I): N 127.000 127.000 124.078 2.922 RESID 3 (I): C 174.100 174.100 175.072 -0.972 RESID 3 (I): CA 60.200 60.200 61.718 -1.518 RESID 3 (I): CB 41.800 41.800 39.968 1.832 RESID 4 (A): N 128.000 128.000 130.204 -2.204 RESID 4 (A): C 174.500 174.500 176.191 -1.691 RESID 4 (A): CA 49.900 49.900 52.160 -2.260 RESID 4 (A): CB 22.100 22.100 20.059 2.041 RESID 5 (A): N 125.100 125.100 126.616 -1.516 RESID 5 (A): C 173.300 173.300 176.160 -2.860 RESID 5 (A): CA 50.300 50.300 52.024 -1.724 RESID 5 (A): CB 22.900 22.900 20.232 2.668 RESID 6 (L): N 127.000 127.000 120.621 6.379 RESID 6 (L): C 174.200 174.200 175.879 -1.679 RESID 6 (L): CA 54.400 54.400 55.128 -0.728 RESID 6 (L): CB 45.500 45.500 43.441 2.059 RESID 7 (L): N 127.500 127.500 122.268 5.232 RESID 7 (L): C 173.900 173.900 177.007 -3.107 RESID 7 (L): CA 54.100 54.100 54.843 -0.743 RESID 7 (L): CB 44.300 44.300 43.146 1.154 RESID 8 (S): N 117.200 117.200 118.517 -1.317 RESID 8 (S): C 173.600 173.600 172.688 0.912 RESID 8 (S): CA 55.400 55.400 56.741 -1.341 RESID 8 (S): CB 63.200 63.200 63.278 -0.078 RESID 9 (P): C 174.800 174.800 175.869 -1.069 RESID 9 (P): CA 62.600 62.600 63.118 -0.518 RESID 9 (P): CB 32.600 32.600 32.221 0.379 RESID 10 (Y): N 127.300 127.300 120.422 6.878 RESID 10 (Y): C 173.600 173.600 175.894 -2.294 RESID 10 (Y): CA 57.700 57.700 57.964 -0.264 RESID 10 (Y): CB 43.800 43.800 40.332 3.468 N HA C CA CB H RESID 3 (I): 2.922 ----- -0.972 -1.518 1.832 ----- RESID 4 (A): -2.204 ----- -1.691 -2.260 2.041 ----- RESID 5 (A): -1.516 ----- -2.860 -1.724 2.668 ----- RESID 6 (L): 6.379 ----- -1.679 -0.728 2.059 ----- RESID 7 (L): 5.232 ----- -3.107 -0.743 1.154 ----- RESID 8 (S): -1.317 ----- 0.912 -1.341 -0.078 ----- RESID 9 (P): ----- ----- -1.069 -0.518 0.379 ----- RESID 10 (Y): 6.878 ----- -2.294 -0.264 3.468 ----- DATA CS_STAT_INFO N RMS: 4.075 ppm Count: 8 Average Difference: -2.024 +/- 3.781 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.879 ppm Count: 9 Average Difference: 1.449 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 9 Average Difference: 0.942 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 2.074 ppm Count: 9 Average Difference: -1.782 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.591 -0.591 RESID 2 (T): C 173.500 173.500 173.673 -0.173 RESID 2 (T): CA 62.600 62.600 62.074 0.526 RESID 2 (T): CB 72.500 72.500 70.133 2.367 RESID 3 (I): N 127.000 127.000 123.766 3.234 RESID 3 (I): C 174.100 174.100 174.974 -0.874 RESID 3 (I): CA 60.200 60.200 61.696 -1.496 RESID 3 (I): CB 41.800 41.800 39.834 1.966 RESID 4 (A): N 128.000 128.000 130.181 -2.181 RESID 4 (A): C 174.500 174.500 176.189 -1.689 RESID 4 (A): CA 49.900 49.900 52.167 -2.267 RESID 4 (A): CB 22.100 22.100 20.059 2.041 RESID 5 (A): N 125.100 125.100 126.672 -1.572 RESID 5 (A): C 173.300 173.300 176.170 -2.870 RESID 5 (A): CA 50.300 50.300 52.048 -1.748 RESID 5 (A): CB 22.900 22.900 20.202 2.698 RESID 6 (L): N 127.000 127.000 120.767 6.233 RESID 6 (L): C 174.200 174.200 175.884 -1.684 RESID 6 (L): CA 54.400 54.400 55.130 -0.730 RESID 6 (L): CB 45.500 45.500 43.415 2.085 RESID 7 (L): N 127.500 127.500 122.474 5.026 RESID 7 (L): C 173.900 173.900 177.026 -3.126 RESID 7 (L): CA 54.100 54.100 54.852 -0.752 RESID 7 (L): CB 44.300 44.300 43.175 1.125 RESID 8 (S): N 117.200 117.200 118.680 -1.480 RESID 8 (S): C 173.600 173.600 172.711 0.889 RESID 8 (S): CA 55.400 55.400 56.766 -1.366 RESID 8 (S): CB 63.200 63.200 63.333 -0.133 RESID 9 (P): C 174.800 174.800 175.863 -1.063 RESID 9 (P): CA 62.600 62.600 63.127 -0.527 RESID 9 (P): CB 32.600 32.600 32.221 0.378 RESID 10 (Y): N 127.300 127.300 120.264 7.036 RESID 10 (Y): C 173.600 173.600 176.009 -2.409 RESID 10 (Y): CA 57.700 57.700 57.948 -0.248 RESID 10 (Y): CB 43.800 43.800 40.368 3.432 N HA C CA CB H RESID 3 (I): 3.234 ----- -0.874 -1.496 1.966 ----- RESID 4 (A): -2.181 ----- -1.689 -2.267 2.041 ----- RESID 5 (A): -1.572 ----- -2.870 -1.748 2.698 ----- RESID 6 (L): 6.233 ----- -1.684 -0.730 2.085 ----- RESID 7 (L): 5.026 ----- -3.126 -0.752 1.125 ----- RESID 8 (S): -1.480 ----- 0.889 -1.366 -0.133 ----- RESID 9 (P): ----- ----- -1.063 -0.527 0.378 ----- RESID 10 (Y): 7.036 ----- -2.409 -0.248 3.432 ----- DATA CS_STAT_INFO N RMS: 4.090 ppm Count: 8 Average Difference: -1.963 +/- 3.836 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.892 ppm Count: 9 Average Difference: 1.444 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 9 Average Difference: 0.957 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 2.067 ppm Count: 9 Average Difference: -1.773 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.557 -0.557 RESID 2 (T): C 173.500 173.500 173.749 -0.249 RESID 2 (T): CA 62.600 62.600 61.940 0.660 RESID 2 (T): CB 72.500 72.500 70.060 2.440 RESID 3 (I): N 127.000 127.000 123.835 3.165 RESID 3 (I): C 174.100 174.100 175.022 -0.922 RESID 3 (I): CA 60.200 60.200 61.718 -1.518 RESID 3 (I): CB 41.800 41.800 39.931 1.869 RESID 4 (A): N 128.000 128.000 130.115 -2.115 RESID 4 (A): C 174.500 174.500 176.196 -1.696 RESID 4 (A): CA 49.900 49.900 52.163 -2.263 RESID 4 (A): CB 22.100 22.100 20.055 2.045 RESID 5 (A): N 125.100 125.100 126.672 -1.572 RESID 5 (A): C 173.300 173.300 176.177 -2.877 RESID 5 (A): CA 50.300 50.300 52.050 -1.750 RESID 5 (A): CB 22.900 22.900 20.199 2.701 RESID 6 (L): N 127.000 127.000 120.875 6.125 RESID 6 (L): C 174.200 174.200 175.889 -1.689 RESID 6 (L): CA 54.400 54.400 55.120 -0.720 RESID 6 (L): CB 45.500 45.500 43.413 2.087 RESID 7 (L): N 127.500 127.500 121.626 5.874 RESID 7 (L): C 173.900 173.900 177.038 -3.138 RESID 7 (L): CA 54.100 54.100 54.898 -0.798 RESID 7 (L): CB 44.300 44.300 42.893 1.407 RESID 8 (S): N 117.200 117.200 117.584 -0.384 RESID 8 (S): C 173.600 173.600 172.783 0.817 RESID 8 (S): CA 55.400 55.400 56.879 -1.479 RESID 8 (S): CB 63.200 63.200 63.267 -0.067 RESID 9 (P): C 174.800 174.800 175.783 -0.983 RESID 9 (P): CA 62.600 62.600 63.192 -0.592 RESID 9 (P): CB 32.600 32.600 32.150 0.450 RESID 10 (Y): N 127.300 127.300 120.400 6.900 RESID 10 (Y): C 173.600 173.600 175.895 -2.295 RESID 10 (Y): CA 57.700 57.700 57.914 -0.214 RESID 10 (Y): CB 43.800 43.800 40.339 3.461 N HA C CA CB H RESID 3 (I): 3.165 ----- -0.922 -1.518 1.869 ----- RESID 4 (A): -2.115 ----- -1.696 -2.263 2.045 ----- RESID 5 (A): -1.572 ----- -2.877 -1.750 2.701 ----- RESID 6 (L): 6.125 ----- -1.689 -0.720 2.087 ----- RESID 7 (L): 5.874 ----- -3.138 -0.798 1.407 ----- RESID 8 (S): -0.384 ----- 0.817 -1.479 -0.067 ----- RESID 9 (P): ----- ----- -0.983 -0.592 0.450 ----- RESID 10 (Y): 6.900 ----- -2.295 -0.214 3.461 ----- DATA CS_STAT_INFO N RMS: 4.139 ppm Count: 8 Average Difference: -2.179 +/- 3.762 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.876 ppm Count: 9 Average Difference: 1.448 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 9 Average Difference: 0.964 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 2.094 ppm Count: 9 Average Difference: -1.822 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.171 -0.171 RESID 2 (T): C 173.500 173.500 173.624 -0.124 RESID 2 (T): CA 62.600 62.600 61.996 0.604 RESID 2 (T): CB 72.500 72.500 70.051 2.449 RESID 3 (I): N 127.000 127.000 123.843 3.157 RESID 3 (I): C 174.100 174.100 175.003 -0.903 RESID 3 (I): CA 60.200 60.200 61.637 -1.437 RESID 3 (I): CB 41.800 41.800 39.929 1.871 RESID 4 (A): N 128.000 128.000 130.019 -2.019 RESID 4 (A): C 174.500 174.500 176.198 -1.698 RESID 4 (A): CA 49.900 49.900 52.161 -2.261 RESID 4 (A): CB 22.100 22.100 20.044 2.056 RESID 5 (A): N 125.100 125.100 126.635 -1.535 RESID 5 (A): C 173.300 173.300 176.152 -2.852 RESID 5 (A): CA 50.300 50.300 52.023 -1.723 RESID 5 (A): CB 22.900 22.900 20.237 2.663 RESID 6 (L): N 127.000 127.000 120.556 6.444 RESID 6 (L): C 174.200 174.200 175.902 -1.702 RESID 6 (L): CA 54.400 54.400 55.118 -0.718 RESID 6 (L): CB 45.500 45.500 43.417 2.083 RESID 7 (L): N 127.500 127.500 121.327 6.173 RESID 7 (L): C 173.900 173.900 177.169 -3.269 RESID 7 (L): CA 54.100 54.100 54.910 -0.810 RESID 7 (L): CB 44.300 44.300 42.942 1.358 RESID 8 (S): N 117.200 117.200 119.009 -1.809 RESID 8 (S): C 173.600 173.600 172.710 0.890 RESID 8 (S): CA 55.400 55.400 56.815 -1.415 RESID 8 (S): CB 63.200 63.200 63.764 -0.564 RESID 9 (P): C 174.800 174.800 175.851 -1.051 RESID 9 (P): CA 62.600 62.600 63.290 -0.690 RESID 9 (P): CB 32.600 32.600 32.254 0.346 RESID 10 (Y): N 127.300 127.300 120.109 7.191 RESID 10 (Y): C 173.600 173.600 175.989 -2.389 RESID 10 (Y): CA 57.700 57.700 57.809 -0.109 RESID 10 (Y): CB 43.800 43.800 40.151 3.648 N HA C CA CB H RESID 3 (I): 3.157 ----- -0.903 -1.437 1.871 ----- RESID 4 (A): -2.019 ----- -1.698 -2.261 2.056 ----- RESID 5 (A): -1.535 ----- -2.852 -1.723 2.663 ----- RESID 6 (L): 6.444 ----- -1.702 -0.718 2.083 ----- RESID 7 (L): 6.173 ----- -3.269 -0.810 1.358 ----- RESID 8 (S): -1.809 ----- 0.890 -1.415 -0.564 ----- RESID 9 (P): ----- ----- -1.051 -0.690 0.346 ----- RESID 10 (Y): 7.191 ----- -2.389 -0.109 3.648 ----- DATA CS_STAT_INFO N RMS: 4.345 ppm Count: 8 Average Difference: -2.179 +/- 4.019 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.916 ppm Count: 9 Average Difference: 1.455 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 9 Average Difference: 0.951 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 2.128 ppm Count: 9 Average Difference: -1.768 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.049 -0.049 RESID 2 (T): C 173.500 173.500 173.750 -0.250 RESID 2 (T): CA 62.600 62.600 62.098 0.502 RESID 2 (T): CB 72.500 72.500 69.989 2.511 RESID 3 (I): N 127.000 127.000 123.966 3.034 RESID 3 (I): C 174.100 174.100 175.080 -0.980 RESID 3 (I): CA 60.200 60.200 61.678 -1.478 RESID 3 (I): CB 41.800 41.800 40.061 1.739 RESID 4 (A): N 128.000 128.000 130.029 -2.029 RESID 4 (A): C 174.500 174.500 176.195 -1.695 RESID 4 (A): CA 49.900 49.900 52.153 -2.253 RESID 4 (A): CB 22.100 22.100 20.048 2.052 RESID 5 (A): N 125.100 125.100 126.616 -1.516 RESID 5 (A): C 173.300 173.300 176.154 -2.854 RESID 5 (A): CA 50.300 50.300 52.024 -1.724 RESID 5 (A): CB 22.900 22.900 20.236 2.664 RESID 6 (L): N 127.000 127.000 120.603 6.397 RESID 6 (L): C 174.200 174.200 175.881 -1.681 RESID 6 (L): CA 54.400 54.400 55.126 -0.726 RESID 6 (L): CB 45.500 45.500 43.436 2.064 RESID 7 (L): N 127.500 127.500 121.367 6.133 RESID 7 (L): C 173.900 173.900 177.132 -3.232 RESID 7 (L): CA 54.100 54.100 54.915 -0.815 RESID 7 (L): CB 44.300 44.300 42.943 1.357 RESID 8 (S): N 117.200 117.200 119.134 -1.934 RESID 8 (S): C 173.600 173.600 172.671 0.929 RESID 8 (S): CA 55.400 55.400 57.123 -1.724 RESID 8 (S): CB 63.200 63.200 63.725 -0.525 RESID 9 (P): C 174.800 174.800 175.850 -1.050 RESID 9 (P): CA 62.600 62.600 63.281 -0.681 RESID 9 (P): CB 32.600 32.600 32.230 0.370 RESID 10 (Y): N 127.300 127.300 120.278 7.022 RESID 10 (Y): C 173.600 173.600 176.228 -2.628 RESID 10 (Y): CA 57.700 57.700 57.724 -0.023 RESID 10 (Y): CB 43.800 43.800 39.896 3.904 N HA C CA CB H RESID 3 (I): 3.034 ----- -0.980 -1.478 1.739 ----- RESID 4 (A): -2.029 ----- -1.695 -2.253 2.052 ----- RESID 5 (A): -1.516 ----- -2.854 -1.724 2.664 ----- RESID 6 (L): 6.397 ----- -1.681 -0.726 2.064 ----- RESID 7 (L): 6.133 ----- -3.232 -0.815 1.357 ----- RESID 8 (S): -1.934 ----- 0.929 -1.724 -0.525 ----- RESID 9 (P): ----- ----- -1.050 -0.681 0.370 ----- RESID 10 (Y): 7.022 ----- -2.628 -0.023 3.904 ----- DATA CS_STAT_INFO N RMS: 4.290 ppm Count: 8 Average Difference: -2.132 +/- 3.979 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.949 ppm Count: 9 Average Difference: 1.493 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 9 Average Difference: 0.991 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 2.170 ppm Count: 9 Average Difference: -1.793 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.098 -0.098 RESID 2 (T): C 173.500 173.500 173.627 -0.127 RESID 2 (T): CA 62.600 62.600 61.985 0.615 RESID 2 (T): CB 72.500 72.500 70.047 2.453 RESID 3 (I): N 127.000 127.000 123.868 3.132 RESID 3 (I): C 174.100 174.100 175.014 -0.914 RESID 3 (I): CA 60.200 60.200 61.626 -1.426 RESID 3 (I): CB 41.800 41.800 39.944 1.856 RESID 4 (A): N 128.000 128.000 130.001 -2.001 RESID 4 (A): C 174.500 174.500 176.201 -1.701 RESID 4 (A): CA 49.900 49.900 52.160 -2.260 RESID 4 (A): CB 22.100 22.100 20.039 2.061 RESID 5 (A): N 125.100 125.100 126.664 -1.564 RESID 5 (A): C 173.300 173.300 176.160 -2.860 RESID 5 (A): CA 50.300 50.300 52.038 -1.738 RESID 5 (A): CB 22.900 22.900 20.224 2.676 RESID 6 (L): N 127.000 127.000 120.699 6.301 RESID 6 (L): C 174.200 174.200 175.880 -1.680 RESID 6 (L): CA 54.400 54.400 55.114 -0.714 RESID 6 (L): CB 45.500 45.500 43.436 2.064 RESID 7 (L): N 127.500 127.500 121.351 6.149 RESID 7 (L): C 173.900 173.900 177.077 -3.177 RESID 7 (L): CA 54.100 54.100 54.916 -0.816 RESID 7 (L): CB 44.300 44.300 42.946 1.355 RESID 8 (S): N 117.200 117.200 118.917 -1.717 RESID 8 (S): C 173.600 173.600 172.665 0.935 RESID 8 (S): CA 55.400 55.400 57.085 -1.685 RESID 8 (S): CB 63.200 63.200 63.504 -0.304 RESID 9 (P): C 174.800 174.800 175.826 -1.026 RESID 9 (P): CA 62.600 62.600 63.240 -0.640 RESID 9 (P): CB 32.600 32.600 32.222 0.378 RESID 10 (Y): N 127.300 127.300 120.267 7.033 RESID 10 (Y): C 173.600 173.600 175.797 -2.197 RESID 10 (Y): CA 57.700 57.700 57.753 -0.053 RESID 10 (Y): CB 43.800 43.800 40.103 3.697 N HA C CA CB H RESID 3 (I): 3.132 ----- -0.914 -1.426 1.856 ----- RESID 4 (A): -2.001 ----- -1.701 -2.260 2.061 ----- RESID 5 (A): -1.564 ----- -2.860 -1.738 2.676 ----- RESID 6 (L): 6.301 ----- -1.680 -0.714 2.064 ----- RESID 7 (L): 6.149 ----- -3.177 -0.816 1.355 ----- RESID 8 (S): -1.717 ----- 0.935 -1.685 -0.304 ----- RESID 9 (P): ----- ----- -1.026 -0.640 0.378 ----- RESID 10 (Y): 7.033 ----- -2.197 -0.053 3.697 ----- DATA CS_STAT_INFO N RMS: 4.275 ppm Count: 8 Average Difference: -2.154 +/- 3.947 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.874 ppm Count: 9 Average Difference: 1.416 +/- 1.301 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 9 Average Difference: 0.969 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 2.131 ppm Count: 9 Average Difference: -1.804 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.046 -0.046 RESID 2 (T): C 173.500 173.500 173.759 -0.259 RESID 2 (T): CA 62.600 62.600 62.075 0.525 RESID 2 (T): CB 72.500 72.500 69.964 2.536 RESID 3 (I): N 127.000 127.000 124.011 2.989 RESID 3 (I): C 174.100 174.100 175.087 -0.987 RESID 3 (I): CA 60.200 60.200 61.687 -1.487 RESID 3 (I): CB 41.800 41.800 40.059 1.741 RESID 4 (A): N 128.000 128.000 130.036 -2.036 RESID 4 (A): C 174.500 174.500 176.199 -1.699 RESID 4 (A): CA 49.900 49.900 52.156 -2.256 RESID 4 (A): CB 22.100 22.100 20.049 2.051 RESID 5 (A): N 125.100 125.100 126.614 -1.514 RESID 5 (A): C 173.300 173.300 176.154 -2.854 RESID 5 (A): CA 50.300 50.300 52.020 -1.720 RESID 5 (A): CB 22.900 22.900 20.237 2.663 RESID 6 (L): N 127.000 127.000 120.526 6.474 RESID 6 (L): C 174.200 174.200 175.889 -1.689 RESID 6 (L): CA 54.400 54.400 55.118 -0.718 RESID 6 (L): CB 45.500 45.500 43.431 2.069 RESID 7 (L): N 127.500 127.500 122.334 5.166 RESID 7 (L): C 173.900 173.900 177.019 -3.119 RESID 7 (L): CA 54.100 54.100 54.861 -0.761 RESID 7 (L): CB 44.300 44.300 43.141 1.159 RESID 8 (S): N 117.200 117.200 118.497 -1.297 RESID 8 (S): C 173.600 173.600 172.693 0.907 RESID 8 (S): CA 55.400 55.400 56.803 -1.403 RESID 8 (S): CB 63.200 63.200 63.305 -0.105 RESID 9 (P): C 174.800 174.800 175.895 -1.095 RESID 9 (P): CA 62.600 62.600 63.184 -0.585 RESID 9 (P): CB 32.600 32.600 32.245 0.355 RESID 10 (Y): N 127.300 127.300 120.252 7.048 RESID 10 (Y): C 173.600 173.600 176.098 -2.498 RESID 10 (Y): CA 57.700 57.700 57.784 -0.084 RESID 10 (Y): CB 43.800 43.800 39.999 3.801 N HA C CA CB H RESID 3 (I): 2.989 ----- -0.987 -1.487 1.741 ----- RESID 4 (A): -2.036 ----- -1.699 -2.256 2.051 ----- RESID 5 (A): -1.514 ----- -2.854 -1.720 2.663 ----- RESID 6 (L): 6.474 ----- -1.689 -0.718 2.069 ----- RESID 7 (L): 5.166 ----- -3.119 -0.761 1.159 ----- RESID 8 (S): -1.297 ----- 0.907 -1.403 -0.105 ----- RESID 9 (P): ----- ----- -1.095 -0.585 0.355 ----- RESID 10 (Y): 7.048 ----- -2.498 -0.084 3.801 ----- DATA CS_STAT_INFO N RMS: 4.113 ppm Count: 8 Average Difference: -2.098 +/- 3.782 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.912 ppm Count: 9 Average Difference: 1.477 +/- 1.289 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 9 Average Difference: 0.943 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 2.134 ppm Count: 9 Average Difference: -1.808 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.565 -0.565 RESID 2 (T): C 173.500 173.500 173.739 -0.239 RESID 2 (T): CA 62.600 62.600 61.974 0.626 RESID 2 (T): CB 72.500 72.500 70.083 2.417 RESID 3 (I): N 127.000 127.000 123.755 3.245 RESID 3 (I): C 174.100 174.100 175.032 -0.932 RESID 3 (I): CA 60.200 60.200 61.703 -1.503 RESID 3 (I): CB 41.800 41.800 39.928 1.872 RESID 4 (A): N 128.000 128.000 130.047 -2.047 RESID 4 (A): C 174.500 174.500 176.198 -1.698 RESID 4 (A): CA 49.900 49.900 52.159 -2.259 RESID 4 (A): CB 22.100 22.100 20.049 2.051 RESID 5 (A): N 125.100 125.100 126.643 -1.543 RESID 5 (A): C 173.300 173.300 176.157 -2.857 RESID 5 (A): CA 50.300 50.300 52.028 -1.728 RESID 5 (A): CB 22.900 22.900 20.230 2.670 RESID 6 (L): N 127.000 127.000 120.620 6.380 RESID 6 (L): C 174.200 174.200 175.901 -1.701 RESID 6 (L): CA 54.400 54.400 55.114 -0.714 RESID 6 (L): CB 45.500 45.500 43.414 2.086 RESID 7 (L): N 127.500 127.500 121.412 6.088 RESID 7 (L): C 173.900 173.900 177.146 -3.246 RESID 7 (L): CA 54.100 54.100 54.924 -0.824 RESID 7 (L): CB 44.300 44.300 42.978 1.322 RESID 8 (S): N 117.200 117.200 119.124 -1.924 RESID 8 (S): C 173.600 173.600 172.691 0.909 RESID 8 (S): CA 55.400 55.400 57.132 -1.732 RESID 8 (S): CB 63.200 63.200 63.804 -0.604 RESID 9 (P): C 174.800 174.800 175.847 -1.047 RESID 9 (P): CA 62.600 62.600 63.283 -0.683 RESID 9 (P): CB 32.600 32.600 32.227 0.373 RESID 10 (Y): N 127.300 127.300 120.065 7.235 RESID 10 (Y): C 173.600 173.600 176.052 -2.452 RESID 10 (Y): CA 57.700 57.700 57.522 0.178 RESID 10 (Y): CB 43.800 43.800 40.185 3.615 N HA C CA CB H RESID 3 (I): 3.245 ----- -0.932 -1.503 1.872 ----- RESID 4 (A): -2.047 ----- -1.698 -2.259 2.051 ----- RESID 5 (A): -1.543 ----- -2.857 -1.728 2.670 ----- RESID 6 (L): 6.380 ----- -1.701 -0.714 2.086 ----- RESID 7 (L): 6.088 ----- -3.246 -0.824 1.322 ----- RESID 8 (S): -1.924 ----- 0.909 -1.732 -0.604 ----- RESID 9 (P): ----- ----- -1.047 -0.683 0.373 ----- RESID 10 (Y): 7.235 ----- -2.452 0.178 3.615 ----- DATA CS_STAT_INFO N RMS: 4.348 ppm Count: 8 Average Difference: -2.109 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.925 ppm Count: 9 Average Difference: 1.474 +/- 1.313 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 9 Average Difference: 0.960 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 2.118 ppm Count: 9 Average Difference: -1.756 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.904 -0.904 RESID 2 (T): C 173.500 173.500 173.761 -0.261 RESID 2 (T): CA 62.600 62.600 61.967 0.633 RESID 2 (T): CB 72.500 72.500 70.039 2.461 RESID 3 (I): N 127.000 127.000 124.208 2.792 RESID 3 (I): C 174.100 174.100 174.901 -0.801 RESID 3 (I): CA 60.200 60.200 61.851 -1.651 RESID 3 (I): CB 41.800 41.800 39.894 1.907 RESID 4 (A): N 128.000 128.000 130.374 -2.374 RESID 4 (A): C 174.500 174.500 176.196 -1.696 RESID 4 (A): CA 49.900 49.900 52.147 -2.247 RESID 4 (A): CB 22.100 22.100 20.074 2.026 RESID 5 (A): N 125.100 125.100 126.938 -1.838 RESID 5 (A): C 173.300 173.300 176.222 -2.922 RESID 5 (A): CA 50.300 50.300 52.149 -1.849 RESID 5 (A): CB 22.900 22.900 20.015 2.885 RESID 6 (L): N 127.000 127.000 121.279 5.721 RESID 6 (L): C 174.200 174.200 175.968 -1.768 RESID 6 (L): CA 54.400 54.400 55.063 -0.663 RESID 6 (L): CB 45.500 45.500 43.454 2.046 RESID 7 (L): N 127.500 127.500 122.727 4.773 RESID 7 (L): C 173.900 173.900 177.179 -3.279 RESID 7 (L): CA 54.100 54.100 54.628 -0.528 RESID 7 (L): CB 44.300 44.300 42.843 1.457 RESID 8 (S): N 117.200 117.200 119.413 -2.213 RESID 8 (S): C 173.600 173.600 172.664 0.936 RESID 8 (S): CA 55.400 55.400 56.780 -1.380 RESID 8 (S): CB 63.200 63.200 63.209 -0.009 RESID 9 (P): C 174.800 174.800 175.991 -1.191 RESID 9 (P): CA 62.600 62.600 63.160 -0.560 RESID 9 (P): CB 32.600 32.600 32.223 0.377 RESID 10 (Y): N 127.300 127.300 120.070 7.230 RESID 10 (Y): C 173.600 173.600 175.752 -2.152 RESID 10 (Y): CA 57.700 57.700 57.874 -0.174 RESID 10 (Y): CB 43.800 43.800 40.797 3.003 N HA C CA CB H RESID 3 (I): 2.792 ----- -0.801 -1.651 1.907 ----- RESID 4 (A): -2.374 ----- -1.696 -2.247 2.026 ----- RESID 5 (A): -1.838 ----- -2.922 -1.849 2.885 ----- RESID 6 (L): 5.721 ----- -1.768 -0.663 2.046 ----- RESID 7 (L): 4.773 ----- -3.279 -0.528 1.457 ----- RESID 8 (S): -2.213 ----- 0.936 -1.380 -0.009 ----- RESID 9 (P): ----- ----- -1.191 -0.560 0.377 ----- RESID 10 (Y): 7.230 ----- -2.152 -0.174 3.003 ----- DATA CS_STAT_INFO N RMS: 4.036 ppm Count: 8 Average Difference: -1.648 +/- 3.938 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.913 ppm Count: 9 Average Difference: 1.459 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 9 Average Difference: 0.935 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 2.044 ppm Count: 9 Average Difference: -1.795 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 116.984 0.016 RESID 2 (T): C 173.500 173.500 173.735 -0.235 RESID 2 (T): CA 62.600 62.600 62.115 0.485 RESID 2 (T): CB 72.500 72.500 70.012 2.488 RESID 3 (I): N 127.000 127.000 123.990 3.010 RESID 3 (I): C 174.100 174.100 175.056 -0.956 RESID 3 (I): CA 60.200 60.200 61.579 -1.379 RESID 3 (I): CB 41.800 41.800 40.030 1.770 RESID 4 (A): N 128.000 128.000 129.744 -1.744 RESID 4 (A): C 174.500 174.500 176.135 -1.635 RESID 4 (A): CA 49.900 49.900 52.045 -2.146 RESID 4 (A): CB 22.100 22.100 20.227 1.873 RESID 5 (A): N 125.100 125.100 125.738 -0.638 RESID 5 (A): C 173.300 173.300 176.227 -2.927 RESID 5 (A): CA 50.300 50.300 52.028 -1.728 RESID 5 (A): CB 22.900 22.900 20.270 2.630 RESID 6 (L): N 127.000 127.000 123.983 3.017 RESID 6 (L): C 174.200 174.200 175.729 -1.529 RESID 6 (L): CA 54.400 54.400 54.786 -0.386 RESID 6 (L): CB 45.500 45.500 42.452 3.048 RESID 7 (L): N 127.500 127.500 122.936 4.564 RESID 7 (L): C 173.900 173.900 176.989 -3.089 RESID 7 (L): CA 54.100 54.100 54.782 -0.682 RESID 7 (L): CB 44.300 44.300 42.531 1.769 RESID 8 (S): N 117.200 117.200 119.647 -2.447 RESID 8 (S): C 173.600 173.600 172.593 1.007 RESID 8 (S): CA 55.400 55.400 57.125 -1.725 RESID 8 (S): CB 63.200 63.200 63.754 -0.554 RESID 9 (P): C 174.800 174.800 175.809 -1.009 RESID 9 (P): CA 62.600 62.600 63.210 -0.610 RESID 9 (P): CB 32.600 32.600 32.183 0.417 RESID 10 (Y): N 127.300 127.300 119.936 7.364 RESID 10 (Y): C 173.600 173.600 175.802 -2.202 RESID 10 (Y): CA 57.700 57.700 57.849 -0.149 RESID 10 (Y): CB 43.800 43.800 40.402 3.398 N HA C CA CB H RESID 3 (I): 3.010 ----- -0.956 -1.379 1.770 ----- RESID 4 (A): -1.744 ----- -1.635 -2.146 1.873 ----- RESID 5 (A): -0.638 ----- -2.927 -1.728 2.630 ----- RESID 6 (L): 3.017 ----- -1.529 -0.386 3.048 ----- RESID 7 (L): 4.564 ----- -3.089 -0.682 1.769 ----- RESID 8 (S): -2.447 ----- 1.007 -1.725 -0.554 ----- RESID 9 (P): ----- ----- -1.009 -0.610 0.417 ----- RESID 10 (Y): 7.364 ----- -2.202 -0.149 3.398 ----- DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 8 Average Difference: -1.643 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.855 ppm Count: 9 Average Difference: 1.397 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 9 Average Difference: 0.924 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 2.216 ppm Count: 9 Average Difference: -1.871 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.603 -0.603 RESID 2 (T): C 173.500 173.500 173.662 -0.162 RESID 2 (T): CA 62.600 62.600 62.077 0.523 RESID 2 (T): CB 72.500 72.500 70.162 2.338 RESID 3 (I): N 127.000 127.000 123.719 3.281 RESID 3 (I): C 174.100 174.100 174.947 -0.847 RESID 3 (I): CA 60.200 60.200 61.595 -1.395 RESID 3 (I): CB 41.800 41.800 39.873 1.927 RESID 4 (A): N 128.000 128.000 129.754 -1.754 RESID 4 (A): C 174.500 174.500 176.132 -1.632 RESID 4 (A): CA 49.900 49.900 52.041 -2.140 RESID 4 (A): CB 22.100 22.100 20.227 1.873 RESID 5 (A): N 125.100 125.100 125.742 -0.642 RESID 5 (A): C 173.300 173.300 176.225 -2.925 RESID 5 (A): CA 50.300 50.300 52.029 -1.729 RESID 5 (A): CB 22.900 22.900 20.275 2.625 RESID 6 (L): N 127.000 127.000 123.651 3.349 RESID 6 (L): C 174.200 174.200 175.903 -1.703 RESID 6 (L): CA 54.400 54.400 54.656 -0.256 RESID 6 (L): CB 45.500 45.500 41.843 3.657 RESID 7 (L): N 127.500 127.500 124.012 3.488 RESID 7 (L): C 173.900 173.900 177.119 -3.219 RESID 7 (L): CA 54.100 54.100 54.769 -0.669 RESID 7 (L): CB 44.300 44.300 42.602 1.698 RESID 8 (S): N 117.200 117.200 119.101 -1.901 RESID 8 (S): C 173.600 173.600 172.601 0.999 RESID 8 (S): CA 55.400 55.400 56.831 -1.431 RESID 8 (S): CB 63.200 63.200 63.563 -0.363 RESID 9 (P): C 174.800 174.800 175.841 -1.041 RESID 9 (P): CA 62.600 62.600 63.101 -0.501 RESID 9 (P): CB 32.600 32.600 32.227 0.373 RESID 10 (Y): N 127.300 127.300 120.367 6.933 RESID 10 (Y): C 173.600 173.600 176.035 -2.435 RESID 10 (Y): CA 57.700 57.700 57.955 -0.255 RESID 10 (Y): CB 43.800 43.800 40.232 3.568 N HA C CA CB H RESID 3 (I): 3.281 ----- -0.847 -1.395 1.927 ----- RESID 4 (A): -1.754 ----- -1.632 -2.140 1.873 ----- RESID 5 (A): -0.642 ----- -2.925 -1.729 2.625 ----- RESID 6 (L): 3.349 ----- -1.703 -0.256 3.657 ----- RESID 7 (L): 3.488 ----- -3.219 -0.669 1.698 ----- RESID 8 (S): -1.901 ----- 0.999 -1.431 -0.363 ----- RESID 9 (P): ----- ----- -1.041 -0.501 0.373 ----- RESID 10 (Y): 6.933 ----- -2.435 -0.255 3.568 ----- DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 8 Average Difference: -1.519 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.922 ppm Count: 9 Average Difference: 1.441 +/- 1.349 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 9 Average Difference: 0.873 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 2.329 ppm Count: 9 Average Difference: -1.966 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.006 -0.006 RESID 2 (T): C 173.500 173.500 173.661 -0.161 RESID 2 (T): CA 62.600 62.600 61.985 0.615 RESID 2 (T): CB 72.500 72.500 70.065 2.435 RESID 3 (I): N 127.000 127.000 123.957 3.043 RESID 3 (I): C 174.100 174.100 175.024 -0.924 RESID 3 (I): CA 60.200 60.200 61.511 -1.311 RESID 3 (I): CB 41.800 41.800 39.931 1.869 RESID 4 (A): N 128.000 128.000 129.765 -1.765 RESID 4 (A): C 174.500 174.500 176.119 -1.619 RESID 4 (A): CA 49.900 49.900 52.046 -2.146 RESID 4 (A): CB 22.100 22.100 20.232 1.868 RESID 5 (A): N 125.100 125.100 125.779 -0.679 RESID 5 (A): C 173.300 173.300 176.222 -2.922 RESID 5 (A): CA 50.300 50.300 52.032 -1.732 RESID 5 (A): CB 22.900 22.900 20.271 2.629 RESID 6 (L): N 127.000 127.000 123.991 3.009 RESID 6 (L): C 174.200 174.200 175.724 -1.524 RESID 6 (L): CA 54.400 54.400 54.752 -0.352 RESID 6 (L): CB 45.500 45.500 42.467 3.033 RESID 7 (L): N 127.500 127.500 123.198 4.302 RESID 7 (L): C 173.900 173.900 176.804 -2.904 RESID 7 (L): CA 54.100 54.100 54.767 -0.667 RESID 7 (L): CB 44.300 44.300 42.315 1.985 RESID 8 (S): N 117.200 117.200 118.583 -1.383 RESID 8 (S): C 173.600 173.600 172.637 0.963 RESID 8 (S): CA 55.400 55.400 56.886 -1.486 RESID 8 (S): CB 63.200 63.200 63.315 -0.115 RESID 9 (P): C 174.800 174.800 175.733 -0.933 RESID 9 (P): CA 62.600 62.600 63.175 -0.575 RESID 9 (P): CB 32.600 32.600 32.139 0.460 RESID 10 (Y): N 127.300 127.300 120.395 6.905 RESID 10 (Y): C 173.600 173.600 175.893 -2.293 RESID 10 (Y): CA 57.700 57.700 57.975 -0.275 RESID 10 (Y): CB 43.800 43.800 40.266 3.534 N HA C CA CB H RESID 3 (I): 3.043 ----- -0.924 -1.311 1.869 ----- RESID 4 (A): -1.765 ----- -1.619 -2.146 1.868 ----- RESID 5 (A): -0.679 ----- -2.922 -1.732 2.629 ----- RESID 6 (L): 3.009 ----- -1.524 -0.352 3.033 ----- RESID 7 (L): 4.302 ----- -2.904 -0.667 1.985 ----- RESID 8 (S): -1.383 ----- 0.963 -1.486 -0.115 ----- RESID 9 (P): ----- ----- -0.933 -0.575 0.460 ----- RESID 10 (Y): 6.905 ----- -2.293 -0.275 3.534 ----- DATA CS_STAT_INFO N RMS: 3.354 ppm Count: 8 Average Difference: -1.678 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.821 ppm Count: 9 Average Difference: 1.369 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 9 Average Difference: 0.881 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 2.253 ppm Count: 9 Average Difference: -1.967 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.006 -0.006 RESID 2 (T): C 173.500 173.500 173.746 -0.246 RESID 2 (T): CA 62.600 62.600 62.109 0.491 RESID 2 (T): CB 72.500 72.500 70.020 2.480 RESID 3 (I): N 127.000 127.000 123.983 3.017 RESID 3 (I): C 174.100 174.100 175.041 -0.941 RESID 3 (I): CA 60.200 60.200 61.585 -1.385 RESID 3 (I): CB 41.800 41.800 40.030 1.770 RESID 4 (A): N 128.000 128.000 129.679 -1.679 RESID 4 (A): C 174.500 174.500 176.126 -1.626 RESID 4 (A): CA 49.900 49.900 52.033 -2.134 RESID 4 (A): CB 22.100 22.100 20.268 1.832 RESID 5 (A): N 125.100 125.100 125.655 -0.555 RESID 5 (A): C 173.300 173.300 176.230 -2.930 RESID 5 (A): CA 50.300 50.300 52.026 -1.726 RESID 5 (A): CB 22.900 22.900 20.264 2.636 RESID 6 (L): N 127.000 127.000 123.977 3.023 RESID 6 (L): C 174.200 174.200 175.721 -1.521 RESID 6 (L): CA 54.400 54.400 54.780 -0.380 RESID 6 (L): CB 45.500 45.500 42.465 3.035 RESID 7 (L): N 127.500 127.500 122.860 4.640 RESID 7 (L): C 173.900 173.900 176.938 -3.038 RESID 7 (L): CA 54.100 54.100 54.782 -0.682 RESID 7 (L): CB 44.300 44.300 42.495 1.806 RESID 8 (S): N 117.200 117.200 119.607 -2.407 RESID 8 (S): C 173.600 173.600 172.604 0.996 RESID 8 (S): CA 55.400 55.400 57.040 -1.640 RESID 8 (S): CB 63.200 63.200 63.630 -0.430 RESID 9 (P): C 174.800 174.800 175.808 -1.008 RESID 9 (P): CA 62.600 62.600 63.212 -0.612 RESID 9 (P): CB 32.600 32.600 32.195 0.405 RESID 10 (Y): N 127.300 127.300 120.367 6.933 RESID 10 (Y): C 173.600 173.600 175.902 -2.302 RESID 10 (Y): CA 57.700 57.700 57.972 -0.272 RESID 10 (Y): CB 43.800 43.800 40.287 3.513 N HA C CA CB H RESID 3 (I): 3.017 ----- -0.941 -1.385 1.770 ----- RESID 4 (A): -1.679 ----- -1.626 -2.134 1.832 ----- RESID 5 (A): -0.555 ----- -2.930 -1.726 2.636 ----- RESID 6 (L): 3.023 ----- -1.521 -0.380 3.035 ----- RESID 7 (L): 4.640 ----- -3.038 -0.682 1.806 ----- RESID 8 (S): -2.407 ----- 0.996 -1.640 -0.430 ----- RESID 9 (P): ----- ----- -1.008 -0.612 0.405 ----- RESID 10 (Y): 6.933 ----- -2.302 -0.272 3.513 ----- DATA CS_STAT_INFO N RMS: 3.478 ppm Count: 8 Average Difference: -1.621 +/- 3.289 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.857 ppm Count: 9 Average Difference: 1.402 +/- 1.291 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 9 Average Difference: 0.927 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 2.230 ppm Count: 9 Average Difference: -1.894 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.611 -0.611 RESID 2 (T): C 173.500 173.500 173.744 -0.244 RESID 2 (T): CA 62.600 62.600 61.956 0.644 RESID 2 (T): CB 72.500 72.500 70.097 2.403 RESID 3 (I): N 127.000 127.000 123.774 3.226 RESID 3 (I): C 174.100 174.100 174.975 -0.875 RESID 3 (I): CA 60.200 60.200 61.648 -1.448 RESID 3 (I): CB 41.800 41.800 39.947 1.853 RESID 4 (A): N 128.000 128.000 129.727 -1.727 RESID 4 (A): C 174.500 174.500 176.137 -1.637 RESID 4 (A): CA 49.900 49.900 52.051 -2.151 RESID 4 (A): CB 22.100 22.100 20.233 1.867 RESID 5 (A): N 125.100 125.100 125.715 -0.615 RESID 5 (A): C 173.300 173.300 176.222 -2.922 RESID 5 (A): CA 50.300 50.300 52.026 -1.726 RESID 5 (A): CB 22.900 22.900 20.272 2.628 RESID 6 (L): N 127.000 127.000 123.966 3.034 RESID 6 (L): C 174.200 174.200 175.721 -1.521 RESID 6 (L): CA 54.400 54.400 54.791 -0.391 RESID 6 (L): CB 45.500 45.500 42.462 3.038 RESID 7 (L): N 127.500 127.500 124.090 3.410 RESID 7 (L): C 173.900 173.900 176.992 -3.092 RESID 7 (L): CA 54.100 54.100 54.798 -0.698 RESID 7 (L): CB 44.300 44.300 42.592 1.708 RESID 8 (S): N 117.200 117.200 118.935 -1.735 RESID 8 (S): C 173.600 173.600 172.619 0.981 RESID 8 (S): CA 55.400 55.400 56.863 -1.463 RESID 8 (S): CB 63.200 63.200 63.189 0.011 RESID 9 (P): C 174.800 174.800 175.846 -1.046 RESID 9 (P): CA 62.600 62.600 63.118 -0.518 RESID 9 (P): CB 32.600 32.600 32.201 0.399 RESID 10 (Y): N 127.300 127.300 120.487 6.813 RESID 10 (Y): C 173.600 173.600 175.850 -2.250 RESID 10 (Y): CA 57.700 57.700 57.964 -0.264 RESID 10 (Y): CB 43.800 43.800 40.256 3.544 N HA C CA CB H RESID 3 (I): 3.226 ----- -0.875 -1.448 1.853 ----- RESID 4 (A): -1.727 ----- -1.637 -2.151 1.867 ----- RESID 5 (A): -0.615 ----- -2.922 -1.726 2.628 ----- RESID 6 (L): 3.034 ----- -1.521 -0.391 3.038 ----- RESID 7 (L): 3.410 ----- -3.092 -0.698 1.708 ----- RESID 8 (S): -1.735 ----- 0.981 -1.463 0.011 ----- RESID 9 (P): ----- ----- -1.046 -0.518 0.399 ----- RESID 10 (Y): 6.813 ----- -2.250 -0.264 3.544 ----- DATA CS_STAT_INFO N RMS: 3.248 ppm Count: 8 Average Difference: -1.474 +/- 3.094 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.857 ppm Count: 9 Average Difference: 1.401 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 9 Average Difference: 0.890 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 2.223 ppm Count: 9 Average Difference: -1.939 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.608 -0.608 RESID 2 (T): C 173.500 173.500 173.706 -0.206 RESID 2 (T): CA 62.600 62.600 61.995 0.605 RESID 2 (T): CB 72.500 72.500 70.127 2.373 RESID 3 (I): N 127.000 127.000 123.705 3.295 RESID 3 (I): C 174.100 174.100 174.943 -0.843 RESID 3 (I): CA 60.200 60.200 61.654 -1.454 RESID 3 (I): CB 41.800 41.800 39.931 1.869 RESID 4 (A): N 128.000 128.000 129.748 -1.748 RESID 4 (A): C 174.500 174.500 176.128 -1.628 RESID 4 (A): CA 49.900 49.900 52.045 -2.145 RESID 4 (A): CB 22.100 22.100 20.231 1.869 RESID 5 (A): N 125.100 125.100 125.760 -0.660 RESID 5 (A): C 173.300 173.300 176.231 -2.931 RESID 5 (A): CA 50.300 50.300 52.039 -1.739 RESID 5 (A): CB 22.900 22.900 20.265 2.635 RESID 6 (L): N 127.000 127.000 123.675 3.325 RESID 6 (L): C 174.200 174.200 175.902 -1.702 RESID 6 (L): CA 54.400 54.400 54.653 -0.253 RESID 6 (L): CB 45.500 45.500 41.883 3.616 RESID 7 (L): N 127.500 127.500 123.882 3.618 RESID 7 (L): C 173.900 173.900 177.099 -3.199 RESID 7 (L): CA 54.100 54.100 54.772 -0.672 RESID 7 (L): CB 44.300 44.300 42.650 1.650 RESID 8 (S): N 117.200 117.200 119.098 -1.898 RESID 8 (S): C 173.600 173.600 172.589 1.011 RESID 8 (S): CA 55.400 55.400 56.735 -1.335 RESID 8 (S): CB 63.200 63.200 63.518 -0.318 RESID 9 (P): C 174.800 174.800 175.839 -1.039 RESID 9 (P): CA 62.600 62.600 63.088 -0.488 RESID 9 (P): CB 32.600 32.600 32.231 0.369 RESID 10 (Y): N 127.300 127.300 120.369 6.931 RESID 10 (Y): C 173.600 173.600 175.993 -2.393 RESID 10 (Y): CA 57.700 57.700 57.973 -0.273 RESID 10 (Y): CB 43.800 43.800 40.209 3.591 N HA C CA CB H RESID 3 (I): 3.295 ----- -0.843 -1.454 1.869 ----- RESID 4 (A): -1.748 ----- -1.628 -2.145 1.869 ----- RESID 5 (A): -0.660 ----- -2.931 -1.739 2.635 ----- RESID 6 (L): 3.325 ----- -1.702 -0.253 3.616 ----- RESID 7 (L): 3.618 ----- -3.199 -0.672 1.650 ----- RESID 8 (S): -1.898 ----- 1.011 -1.335 -0.318 ----- RESID 9 (P): ----- ----- -1.039 -0.488 0.369 ----- RESID 10 (Y): 6.931 ----- -2.393 -0.273 3.591 ----- DATA CS_STAT_INFO N RMS: 3.363 ppm Count: 8 Average Difference: -1.532 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.913 ppm Count: 9 Average Difference: 1.437 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 9 Average Difference: 0.862 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 2.321 ppm Count: 9 Average Difference: -1.962 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.624 -0.624 RESID 2 (T): C 173.500 173.500 173.727 -0.227 RESID 2 (T): CA 62.600 62.600 61.958 0.642 RESID 2 (T): CB 72.500 72.500 70.112 2.388 RESID 3 (I): N 127.000 127.000 123.745 3.255 RESID 3 (I): C 174.100 174.100 174.963 -0.863 RESID 3 (I): CA 60.200 60.200 61.634 -1.434 RESID 3 (I): CB 41.800 41.800 39.945 1.855 RESID 4 (A): N 128.000 128.000 129.668 -1.668 RESID 4 (A): C 174.500 174.500 176.130 -1.630 RESID 4 (A): CA 49.900 49.900 52.021 -2.121 RESID 4 (A): CB 22.100 22.100 20.268 1.832 RESID 5 (A): N 125.100 125.100 125.661 -0.561 RESID 5 (A): C 173.300 173.300 176.228 -2.928 RESID 5 (A): CA 50.300 50.300 52.040 -1.740 RESID 5 (A): CB 22.900 22.900 20.258 2.642 RESID 6 (L): N 127.000 127.000 124.003 2.997 RESID 6 (L): C 174.200 174.200 175.732 -1.532 RESID 6 (L): CA 54.400 54.400 54.782 -0.382 RESID 6 (L): CB 45.500 45.500 42.480 3.020 RESID 7 (L): N 127.500 127.500 123.360 4.140 RESID 7 (L): C 173.900 173.900 177.049 -3.149 RESID 7 (L): CA 54.100 54.100 54.786 -0.686 RESID 7 (L): CB 44.300 44.300 42.593 1.706 RESID 8 (S): N 117.200 117.200 119.465 -2.265 RESID 8 (S): C 173.600 173.600 172.610 0.990 RESID 8 (S): CA 55.400 55.400 57.391 -1.991 RESID 8 (S): CB 63.200 63.200 63.726 -0.526 RESID 9 (P): C 174.800 174.800 175.845 -1.045 RESID 9 (P): CA 62.600 62.600 63.217 -0.617 RESID 9 (P): CB 32.600 32.600 32.167 0.433 RESID 10 (Y): N 127.300 127.300 120.514 6.786 RESID 10 (Y): C 173.600 173.600 175.900 -2.300 RESID 10 (Y): CA 57.700 57.700 57.985 -0.285 RESID 10 (Y): CB 43.800 43.800 40.264 3.536 N HA C CA CB H RESID 3 (I): 3.255 ----- -0.863 -1.434 1.855 ----- RESID 4 (A): -1.668 ----- -1.630 -2.121 1.832 ----- RESID 5 (A): -0.561 ----- -2.928 -1.740 2.642 ----- RESID 6 (L): 2.997 ----- -1.532 -0.382 3.020 ----- RESID 7 (L): 4.140 ----- -3.149 -0.686 1.706 ----- RESID 8 (S): -2.265 ----- 0.990 -1.991 -0.526 ----- RESID 9 (P): ----- ----- -1.045 -0.617 0.433 ----- RESID 10 (Y): 6.786 ----- -2.300 -0.285 3.536 ----- DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 8 Average Difference: -1.507 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.875 ppm Count: 9 Average Difference: 1.409 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 9 Average Difference: 0.957 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 2.223 ppm Count: 9 Average Difference: -1.876 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 116.959 0.041 RESID 2 (T): C 173.500 173.500 173.732 -0.232 RESID 2 (T): CA 62.600 62.600 62.122 0.478 RESID 2 (T): CB 72.500 72.500 70.018 2.482 RESID 3 (I): N 127.000 127.000 123.926 3.074 RESID 3 (I): C 174.100 174.100 175.054 -0.954 RESID 3 (I): CA 60.200 60.200 61.587 -1.387 RESID 3 (I): CB 41.800 41.800 40.052 1.748 RESID 4 (A): N 128.000 128.000 129.717 -1.717 RESID 4 (A): C 174.500 174.500 176.140 -1.640 RESID 4 (A): CA 49.900 49.900 52.043 -2.143 RESID 4 (A): CB 22.100 22.100 20.225 1.875 RESID 5 (A): N 125.100 125.100 125.746 -0.646 RESID 5 (A): C 173.300 173.300 176.224 -2.924 RESID 5 (A): CA 50.300 50.300 52.025 -1.725 RESID 5 (A): CB 22.900 22.900 20.276 2.624 RESID 6 (L): N 127.000 127.000 123.647 3.353 RESID 6 (L): C 174.200 174.200 175.898 -1.698 RESID 6 (L): CA 54.400 54.400 54.636 -0.236 RESID 6 (L): CB 45.500 45.500 41.886 3.614 RESID 7 (L): N 127.500 127.500 123.985 3.515 RESID 7 (L): C 173.900 173.900 177.078 -3.178 RESID 7 (L): CA 54.100 54.100 54.771 -0.671 RESID 7 (L): CB 44.300 44.300 42.628 1.672 RESID 8 (S): N 117.200 117.200 119.136 -1.936 RESID 8 (S): C 173.600 173.600 172.600 1.000 RESID 8 (S): CA 55.400 55.400 56.798 -1.398 RESID 8 (S): CB 63.200 63.200 63.477 -0.277 RESID 9 (P): C 174.800 174.800 175.811 -1.011 RESID 9 (P): CA 62.600 62.600 63.092 -0.492 RESID 9 (P): CB 32.600 32.600 32.227 0.373 RESID 10 (Y): N 127.300 127.300 120.216 7.084 RESID 10 (Y): C 173.600 173.600 175.943 -2.343 RESID 10 (Y): CA 57.700 57.700 58.005 -0.305 RESID 10 (Y): CB 43.800 43.800 40.270 3.530 N HA C CA CB H RESID 3 (I): 3.074 ----- -0.954 -1.387 1.748 ----- RESID 4 (A): -1.717 ----- -1.640 -2.143 1.875 ----- RESID 5 (A): -0.646 ----- -2.924 -1.725 2.624 ----- RESID 6 (L): 3.353 ----- -1.698 -0.236 3.614 ----- RESID 7 (L): 3.515 ----- -3.178 -0.671 1.672 ----- RESID 8 (S): -1.936 ----- 1.000 -1.398 -0.277 ----- RESID 9 (P): ----- ----- -1.011 -0.492 0.373 ----- RESID 10 (Y): 7.084 ----- -2.343 -0.305 3.530 ----- DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 8 Average Difference: -1.596 +/- 3.162 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.906 ppm Count: 9 Average Difference: 1.442 +/- 1.322 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 9 Average Difference: 0.875 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 2.313 ppm Count: 9 Average Difference: -1.960 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.000 117.000 117.025 -0.025 RESID 2 (T): C 173.500 173.500 173.748 -0.248 RESID 2 (T): CA 62.600 62.600 62.089 0.511 RESID 2 (T): CB 72.500 72.500 70.008 2.492 RESID 3 (I): N 127.000 127.000 123.952 3.048 RESID 3 (I): C 174.100 174.100 175.039 -0.939 RESID 3 (I): CA 60.200 60.200 61.603 -1.403 RESID 3 (I): CB 41.800 41.800 40.057 1.743 RESID 4 (A): N 128.000 128.000 129.693 -1.693 RESID 4 (A): C 174.500 174.500 176.137 -1.637 RESID 4 (A): CA 49.900 49.900 52.031 -2.131 RESID 4 (A): CB 22.100 22.100 20.242 1.858 RESID 5 (A): N 125.100 125.100 125.710 -0.610 RESID 5 (A): C 173.300 173.300 176.226 -2.926 RESID 5 (A): CA 50.300 50.300 52.038 -1.738 RESID 5 (A): CB 22.900 22.900 20.267 2.633 RESID 6 (L): N 127.000 127.000 123.994 3.006 RESID 6 (L): C 174.200 174.200 175.729 -1.529 RESID 6 (L): CA 54.400 54.400 54.767 -0.367 RESID 6 (L): CB 45.500 45.500 42.467 3.033 RESID 7 (L): N 127.500 127.500 123.088 4.412 RESID 7 (L): C 173.900 173.900 176.775 -2.875 RESID 7 (L): CA 54.100 54.100 54.762 -0.662 RESID 7 (L): CB 44.300 44.300 42.301 1.999 RESID 8 (S): N 117.200 117.200 118.386 -1.186 RESID 8 (S): C 173.600 173.600 172.663 0.937 RESID 8 (S): CA 55.400 55.400 56.820 -1.420 RESID 8 (S): CB 63.200 63.200 63.346 -0.146 RESID 9 (P): C 174.800 174.800 175.778 -0.978 RESID 9 (P): CA 62.600 62.600 63.170 -0.570 RESID 9 (P): CB 32.600 32.600 32.155 0.445 RESID 10 (Y): N 127.300 127.300 120.567 6.733 RESID 10 (Y): C 173.600 173.600 175.812 -2.212 RESID 10 (Y): CA 57.700 57.700 57.945 -0.245 RESID 10 (Y): CB 43.800 43.800 40.239 3.561 N HA C CA CB H RESID 3 (I): 3.048 ----- -0.939 -1.403 1.743 ----- RESID 4 (A): -1.693 ----- -1.637 -2.131 1.858 ----- RESID 5 (A): -0.610 ----- -2.926 -1.738 2.633 ----- RESID 6 (L): 3.006 ----- -1.529 -0.367 3.033 ----- RESID 7 (L): 4.412 ----- -2.875 -0.662 1.999 ----- RESID 8 (S): -1.186 ----- 0.937 -1.420 -0.146 ----- RESID 9 (P): ----- ----- -0.978 -0.570 0.445 ----- RESID 10 (Y): 6.733 ----- -2.212 -0.245 3.561 ----- DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 8 Average Difference: -1.711 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.811 ppm Count: 9 Average Difference: 1.379 +/- 1.246 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 9 Average Difference: 0.892 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 2.254 ppm Count: 9 Average Difference: -1.957 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm