For BMRB entry 19192: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.330 0.365 RESID 2 (W): CA 57.250 57.250 58.071 -0.821 RESID 2 (W): CB 30.220 30.220 29.402 0.817 RESID 2 (W): H 8.187 8.187 8.512 -0.325 RESID 3 (L): HA 4.293 4.293 3.361 0.932 RESID 3 (L): CA 56.300 56.300 55.138 1.162 RESID 3 (L): CB 42.470 42.470 42.609 -0.139 RESID 3 (L): H 8.058 8.058 7.395 0.663 RESID 4 (K): HA 4.275 4.275 4.097 0.178 RESID 4 (K): CA 57.000 57.000 56.955 0.045 RESID 4 (K): CB 32.750 32.750 31.605 1.145 RESID 4 (K): H 8.175 8.175 7.902 0.273 RESID 5 (K): HA 4.285 4.285 4.300 -0.015 RESID 5 (K): CA 56.200 56.200 56.637 -0.437 RESID 5 (K): CB 33.040 33.040 33.892 -0.853 RESID 5 (K): H 8.173 8.173 8.507 -0.334 RESID 6 (R): HA 4.111 4.111 4.414 -0.303 RESID 6 (R): CA 56.850 56.850 56.035 0.814 RESID 6 (R): CB 30.000 30.000 29.488 0.512 RESID 6 (R): H 8.140 8.140 8.436 -0.296 RESID 7 (R): HA 4.166 4.166 3.933 0.233 RESID 7 (R): CA 56.670 56.670 57.475 -0.805 RESID 7 (R): CB 30.000 30.000 29.397 0.603 RESID 7 (R): H 8.191 8.191 8.591 -0.400 RESID 8 (W): CA 56.840 56.840 56.971 -0.132 RESID 8 (W): CB 30.190 30.190 29.531 0.659 RESID 8 (W): H 7.917 7.917 7.998 -0.081 RESID 9 (K): HA 4.460 4.460 4.672 -0.212 RESID 9 (K): CA 56.770 56.770 55.445 1.325 RESID 9 (K): CB 33.800 33.800 35.165 -1.365 RESID 9 (K): H 8.291 8.291 8.193 0.098 RESID 10 (K): HA 4.285 4.285 4.459 -0.174 RESID 10 (K): CA 56.200 56.200 57.054 -0.854 RESID 10 (K): CB 34.010 34.010 32.779 1.231 RESID 10 (K): H 8.059 8.059 8.303 -0.244 RESID 11 (A): HA 4.115 4.115 4.323 -0.208 RESID 11 (A): CA 52.520 52.520 53.844 -1.324 RESID 11 (A): CB 19.750 19.750 18.689 1.061 RESID 11 (A): H 8.169 8.169 8.400 -0.231 N HA C CA CB H RESID 3 (L): ----- 0.932 ----- 1.162 -0.139 0.663 RESID 4 (K): ----- 0.178 ----- 0.045 1.145 0.273 RESID 5 (K): ----- -0.015 ----- -0.437 -0.853 -0.334 RESID 6 (R): ----- -0.303 ----- 0.814 0.512 -0.296 RESID 7 (R): ----- 0.233 ----- -0.805 0.603 -0.400 RESID 8 (W): ----- ----- ----- -0.132 0.659 -0.081 RESID 9 (K): ----- -0.212 ----- 1.325 -1.365 0.098 RESID 10 (K): ----- -0.174 ----- -0.854 1.231 -0.244 RESID 11 (A): ----- -0.208 ----- -1.324 1.061 -0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 9 Average Difference: -0.088 +/- 0.392 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: 0.882 ppm Count: 10 Average Difference: 0.103 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 10 Average Difference: -0.367 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 10 Average Difference: 0.088 +/- 0.338 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.537 0.158 RESID 2 (W): CA 57.250 57.250 58.922 -1.672 RESID 2 (W): CB 30.220 30.220 30.233 -0.013 RESID 2 (W): H 8.187 8.187 8.371 -0.184 RESID 3 (L): HA 4.293 4.293 3.857 0.436 RESID 3 (L): CA 56.300 56.300 55.513 0.787 RESID 3 (L): CB 42.470 42.470 40.531 1.940 RESID 3 (L): H 8.058 8.058 7.749 0.309 RESID 4 (K): HA 4.275 4.275 4.874 -0.599 RESID 4 (K): CA 57.000 57.000 55.381 1.619 RESID 4 (K): CB 32.750 32.750 34.214 -1.464 RESID 4 (K): H 8.175 8.175 7.991 0.184 RESID 5 (K): HA 4.285 4.285 4.674 -0.389 RESID 5 (K): CA 56.200 56.200 57.123 -0.923 RESID 5 (K): CB 33.040 33.040 34.391 -1.351 RESID 5 (K): H 8.173 8.173 9.197 -1.024 RESID 6 (R): HA 4.111 4.111 4.702 -0.591 RESID 6 (R): CA 56.850 56.850 55.801 1.049 RESID 6 (R): CB 30.000 30.000 32.244 -2.244 RESID 6 (R): H 8.140 8.140 8.395 -0.255 RESID 7 (R): HA 4.166 4.166 4.187 -0.021 RESID 7 (R): CA 56.670 56.670 56.550 0.120 RESID 7 (R): CB 30.000 30.000 29.583 0.417 RESID 7 (R): H 8.191 8.191 8.480 -0.289 RESID 8 (W): CA 56.840 56.840 57.516 -0.676 RESID 8 (W): CB 30.190 30.190 29.478 0.712 RESID 8 (W): H 7.917 7.917 7.705 0.212 RESID 9 (K): HA 4.460 4.460 4.236 0.224 RESID 9 (K): CA 56.770 56.770 57.638 -0.868 RESID 9 (K): CB 33.800 33.800 31.766 2.034 RESID 9 (K): H 8.291 8.291 8.738 -0.447 RESID 10 (K): HA 4.285 4.285 4.218 0.067 RESID 10 (K): CA 56.200 56.200 55.860 0.340 RESID 10 (K): CB 34.010 34.010 33.271 0.739 RESID 10 (K): H 8.059 8.059 8.064 -0.005 RESID 11 (A): HA 4.115 4.115 2.879 1.236 RESID 11 (A): CA 52.520 52.520 51.852 0.668 RESID 11 (A): CB 19.750 19.750 16.586 3.164 RESID 11 (A): H 8.169 8.169 7.511 0.658 N HA C CA CB H RESID 3 (L): ----- 0.436 ----- 0.787 1.940 0.309 RESID 4 (K): ----- -0.599 ----- 1.619 -1.464 0.184 RESID 5 (K): ----- -0.389 ----- -0.923 -1.351 -1.024 RESID 6 (R): ----- -0.591 ----- 1.049 -2.244 -0.255 RESID 7 (R): ----- -0.021 ----- 0.120 0.417 -0.289 RESID 8 (W): ----- ----- ----- -0.676 0.712 0.212 RESID 9 (K): ----- 0.224 ----- -0.868 2.034 -0.447 RESID 10 (K): ----- 0.067 ----- 0.340 0.739 -0.005 RESID 11 (A): ----- 1.236 ----- 0.668 3.164 0.658 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 9 Average Difference: -0.058 +/- 0.573 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: 0.989 ppm Count: 10 Average Difference: -0.044 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.677 ppm Count: 10 Average Difference: -0.393 +/- 1.719 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 10 Average Difference: 0.084 +/- 0.467 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.543 0.152 RESID 2 (W): CA 57.250 57.250 57.889 -0.639 RESID 2 (W): CB 30.220 30.220 29.470 0.750 RESID 2 (W): H 8.187 8.187 8.772 -0.585 RESID 3 (L): HA 4.293 4.293 4.157 0.136 RESID 3 (L): CA 56.300 56.300 53.742 2.558 RESID 3 (L): CB 42.470 42.470 44.979 -2.509 RESID 3 (L): H 8.058 8.058 7.045 1.013 RESID 4 (K): HA 4.275 4.275 4.683 -0.408 RESID 4 (K): CA 57.000 57.000 55.139 1.861 RESID 4 (K): CB 32.750 32.750 34.344 -1.594 RESID 4 (K): H 8.175 8.175 8.035 0.140 RESID 5 (K): HA 4.285 4.285 4.446 -0.161 RESID 5 (K): CA 56.200 56.200 56.978 -0.778 RESID 5 (K): CB 33.040 33.040 35.531 -2.491 RESID 5 (K): H 8.173 8.173 8.356 -0.183 RESID 6 (R): HA 4.111 4.111 4.588 -0.476 RESID 6 (R): CA 56.850 56.850 56.345 0.505 RESID 6 (R): CB 30.000 30.000 31.492 -1.492 RESID 6 (R): H 8.140 8.140 8.309 -0.169 RESID 7 (R): HA 4.166 4.166 4.112 0.054 RESID 7 (R): CA 56.670 56.670 56.291 0.379 RESID 7 (R): CB 30.000 30.000 29.962 0.038 RESID 7 (R): H 8.191 8.191 8.127 0.064 RESID 8 (W): CA 56.840 56.840 56.639 0.201 RESID 8 (W): CB 30.190 30.190 29.663 0.527 RESID 8 (W): H 7.917 7.917 7.875 0.042 RESID 9 (K): HA 4.460 4.460 4.245 0.215 RESID 9 (K): CA 56.770 56.770 56.117 0.653 RESID 9 (K): CB 33.800 33.800 33.313 0.487 RESID 9 (K): H 8.291 8.291 8.465 -0.174 RESID 10 (K): HA 4.285 4.285 4.263 0.022 RESID 10 (K): CA 56.200 56.200 57.911 -1.711 RESID 10 (K): CB 34.010 34.010 32.686 1.324 RESID 10 (K): H 8.059 8.059 8.023 0.036 RESID 11 (A): HA 4.115 4.115 4.183 -0.068 RESID 11 (A): CA 52.520 52.520 51.754 0.766 RESID 11 (A): CB 19.750 19.750 19.229 0.521 RESID 11 (A): H 8.169 8.169 7.642 0.527 N HA C CA CB H RESID 3 (L): ----- 0.136 ----- 2.558 -2.509 1.013 RESID 4 (K): ----- -0.408 ----- 1.861 -1.594 0.140 RESID 5 (K): ----- -0.161 ----- -0.778 -2.491 -0.183 RESID 6 (R): ----- -0.476 ----- 0.505 -1.492 -0.169 RESID 7 (R): ----- 0.054 ----- 0.379 0.038 0.064 RESID 8 (W): ----- ----- ----- 0.201 0.527 0.042 RESID 9 (K): ----- 0.215 ----- 0.653 0.487 -0.174 RESID 10 (K): ----- 0.022 ----- -1.711 1.324 0.036 RESID 11 (A): ----- -0.068 ----- 0.766 0.521 0.527 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 9 Average Difference: 0.059 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 10 Average Difference: -0.379 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 10 Average Difference: 0.444 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 10 Average Difference: -0.071 +/- 0.437 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.710 -0.015 RESID 2 (W): CA 57.250 57.250 58.141 -0.891 RESID 2 (W): CB 30.220 30.220 27.925 2.295 RESID 2 (W): H 8.187 8.187 8.082 0.105 RESID 3 (L): HA 4.293 4.293 3.191 1.102 RESID 3 (L): CA 56.300 56.300 55.034 1.266 RESID 3 (L): CB 42.470 42.470 41.980 0.490 RESID 3 (L): H 8.058 8.058 6.327 1.731 RESID 4 (K): HA 4.275 4.275 4.945 -0.670 RESID 4 (K): CA 57.000 57.000 55.230 1.770 RESID 4 (K): CB 32.750 32.750 33.926 -1.176 RESID 4 (K): H 8.175 8.175 7.929 0.246 RESID 5 (K): HA 4.285 4.285 4.137 0.148 RESID 5 (K): CA 56.200 56.200 57.464 -1.264 RESID 5 (K): CB 33.040 33.040 31.019 2.021 RESID 5 (K): H 8.173 8.173 8.660 -0.487 RESID 6 (R): HA 4.111 4.111 4.377 -0.266 RESID 6 (R): CA 56.850 56.850 55.504 1.346 RESID 6 (R): CB 30.000 30.000 31.087 -1.087 RESID 6 (R): H 8.140 8.140 7.865 0.275 RESID 7 (R): HA 4.166 4.166 4.074 0.092 RESID 7 (R): CA 56.670 56.670 57.552 -0.882 RESID 7 (R): CB 30.000 30.000 29.845 0.155 RESID 7 (R): H 8.191 8.191 8.296 -0.105 RESID 8 (W): CA 56.840 56.840 57.094 -0.254 RESID 8 (W): CB 30.190 30.190 29.282 0.908 RESID 8 (W): H 7.917 7.917 7.646 0.271 RESID 9 (K): HA 4.460 4.460 4.585 -0.125 RESID 9 (K): CA 56.770 56.770 57.028 -0.258 RESID 9 (K): CB 33.800 33.800 33.279 0.520 RESID 9 (K): H 8.291 8.291 8.800 -0.509 RESID 10 (K): HA 4.285 4.285 4.509 -0.224 RESID 10 (K): CA 56.200 56.200 56.919 -0.719 RESID 10 (K): CB 34.010 34.010 33.231 0.779 RESID 10 (K): H 8.059 8.059 8.807 -0.748 RESID 11 (A): HA 4.115 4.115 4.303 -0.188 RESID 11 (A): CA 52.520 52.520 51.952 0.568 RESID 11 (A): CB 19.750 19.750 19.494 0.256 RESID 11 (A): H 8.169 8.169 7.829 0.340 N HA C CA CB H RESID 3 (L): ----- 1.102 ----- 1.266 0.490 1.731 RESID 4 (K): ----- -0.670 ----- 1.770 -1.176 0.246 RESID 5 (K): ----- 0.148 ----- -1.264 2.021 -0.487 RESID 6 (R): ----- -0.266 ----- 1.346 -1.087 0.275 RESID 7 (R): ----- 0.092 ----- -0.882 0.155 -0.105 RESID 8 (W): ----- ----- ----- -0.254 0.908 0.271 RESID 9 (K): ----- -0.125 ----- -0.258 0.520 -0.509 RESID 10 (K): ----- -0.224 ----- -0.719 0.779 -0.748 RESID 11 (A): ----- -0.188 ----- 0.568 0.256 0.340 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 9 Average Difference: 0.016 +/- 0.483 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: 1.034 ppm Count: 10 Average Difference: -0.068 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 10 Average Difference: -0.516 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 10 Average Difference: -0.112 +/- 0.689 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.909 -0.214 RESID 2 (W): CA 57.250 57.250 55.745 1.506 RESID 2 (W): CB 30.220 30.220 28.813 1.407 RESID 2 (W): H 8.187 8.187 7.594 0.593 RESID 3 (L): HA 4.293 4.293 4.396 -0.103 RESID 3 (L): CA 56.300 56.300 55.170 1.130 RESID 3 (L): CB 42.470 42.470 42.636 -0.166 RESID 3 (L): H 8.058 8.058 8.033 0.025 RESID 4 (K): HA 4.275 4.275 4.346 -0.071 RESID 4 (K): CA 57.000 57.000 57.222 -0.223 RESID 4 (K): CB 32.750 32.750 31.628 1.122 RESID 4 (K): H 8.175 8.175 8.186 -0.011 RESID 5 (K): HA 4.285 4.285 4.304 -0.019 RESID 5 (K): CA 56.200 56.200 57.979 -1.779 RESID 5 (K): CB 33.040 33.040 33.390 -0.350 RESID 5 (K): H 8.173 8.173 8.563 -0.390 RESID 6 (R): HA 4.111 4.111 4.427 -0.316 RESID 6 (R): CA 56.850 56.850 56.203 0.647 RESID 6 (R): CB 30.000 30.000 29.514 0.486 RESID 6 (R): H 8.140 8.140 8.424 -0.284 RESID 7 (R): HA 4.166 4.166 4.006 0.160 RESID 7 (R): CA 56.670 56.670 57.468 -0.798 RESID 7 (R): CB 30.000 30.000 29.562 0.438 RESID 7 (R): H 8.191 8.191 8.616 -0.425 RESID 8 (W): CA 56.840 56.840 57.139 -0.299 RESID 8 (W): CB 30.190 30.190 29.817 0.374 RESID 8 (W): H 7.917 7.917 7.770 0.147 RESID 9 (K): HA 4.460 4.460 4.336 0.124 RESID 9 (K): CA 56.770 56.770 56.639 0.131 RESID 9 (K): CB 33.800 33.800 33.028 0.772 RESID 9 (K): H 8.291 8.291 8.688 -0.397 RESID 10 (K): HA 4.285 4.285 4.524 -0.239 RESID 10 (K): CA 56.200 56.200 54.838 1.362 RESID 10 (K): CB 34.010 34.010 32.191 1.819 RESID 10 (K): H 8.059 8.059 8.400 -0.341 RESID 11 (A): HA 4.115 4.115 3.991 0.124 RESID 11 (A): CA 52.520 52.520 53.794 -1.274 RESID 11 (A): CB 19.750 19.750 18.814 0.937 RESID 11 (A): H 8.169 8.169 8.043 0.126 N HA C CA CB H RESID 3 (L): ----- -0.103 ----- 1.130 -0.166 0.025 RESID 4 (K): ----- -0.071 ----- -0.223 1.122 -0.011 RESID 5 (K): ----- -0.019 ----- -1.779 -0.350 -0.390 RESID 6 (R): ----- -0.316 ----- 0.647 0.486 -0.284 RESID 7 (R): ----- 0.160 ----- -0.798 0.438 -0.425 RESID 8 (W): ----- ----- ----- -0.299 0.374 0.147 RESID 9 (K): ----- 0.124 ----- 0.131 0.772 -0.397 RESID 10 (K): ----- -0.239 ----- 1.362 1.819 -0.341 RESID 11 (A): ----- 0.124 ----- -1.274 0.937 0.126 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 9 Average Difference: 0.062 +/- 0.174 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: 1.068 ppm Count: 10 Average Difference: -0.040 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 10 Average Difference: -0.684 +/- 0.672 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 10 Average Difference: 0.096 +/- 0.331 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.927 -0.232 RESID 2 (W): CA 57.250 57.250 55.335 1.915 RESID 2 (W): CB 30.220 30.220 29.465 0.755 RESID 2 (W): H 8.187 8.187 7.503 0.684 RESID 3 (L): HA 4.293 4.293 4.662 -0.369 RESID 3 (L): CA 56.300 56.300 54.127 2.173 RESID 3 (L): CB 42.470 42.470 43.654 -1.185 RESID 3 (L): H 8.058 8.058 8.435 -0.377 RESID 4 (K): HA 4.275 4.275 4.822 -0.547 RESID 4 (K): CA 57.000 57.000 56.234 0.766 RESID 4 (K): CB 32.750 32.750 34.207 -1.457 RESID 4 (K): H 8.175 8.175 8.290 -0.115 RESID 5 (K): HA 4.285 4.285 4.607 -0.322 RESID 5 (K): CA 56.200 56.200 57.073 -0.873 RESID 5 (K): CB 33.040 33.040 34.399 -1.359 RESID 5 (K): H 8.173 8.173 8.869 -0.696 RESID 6 (R): HA 4.111 4.111 4.538 -0.427 RESID 6 (R): CA 56.850 56.850 56.549 0.301 RESID 6 (R): CB 30.000 30.000 31.029 -1.029 RESID 6 (R): H 8.140 8.140 8.156 -0.016 RESID 7 (R): HA 4.166 4.166 4.153 0.013 RESID 7 (R): CA 56.670 56.670 56.269 0.401 RESID 7 (R): CB 30.000 30.000 30.065 -0.065 RESID 7 (R): H 8.191 8.191 8.246 -0.055 RESID 8 (W): CA 56.840 56.840 56.744 0.096 RESID 8 (W): CB 30.190 30.190 29.852 0.338 RESID 8 (W): H 7.917 7.917 7.992 -0.075 RESID 9 (K): HA 4.460 4.460 4.808 -0.348 RESID 9 (K): CA 56.770 56.770 56.529 0.241 RESID 9 (K): CB 33.800 33.800 33.344 0.456 RESID 9 (K): H 8.291 8.291 8.522 -0.231 RESID 10 (K): HA 4.285 4.285 4.614 -0.329 RESID 10 (K): CA 56.200 56.200 55.137 1.063 RESID 10 (K): CB 34.010 34.010 34.842 -0.832 RESID 10 (K): H 8.059 8.059 8.006 0.053 RESID 11 (A): HA 4.115 4.115 4.213 -0.098 RESID 11 (A): CA 52.520 52.520 51.436 1.084 RESID 11 (A): CB 19.750 19.750 20.038 -0.288 RESID 11 (A): H 8.169 8.169 8.041 0.128 N HA C CA CB H RESID 3 (L): ----- -0.369 ----- 2.173 -1.185 -0.377 RESID 4 (K): ----- -0.547 ----- 0.766 -1.457 -0.115 RESID 5 (K): ----- -0.322 ----- -0.873 -1.359 -0.696 RESID 6 (R): ----- -0.427 ----- 0.301 -1.029 -0.016 RESID 7 (R): ----- 0.013 ----- 0.401 -0.065 -0.055 RESID 8 (W): ----- ----- ----- 0.096 0.338 -0.075 RESID 9 (K): ----- -0.348 ----- 0.241 0.456 -0.231 RESID 10 (K): ----- -0.329 ----- 1.063 -0.832 0.053 RESID 11 (A): ----- -0.098 ----- 1.084 -0.288 0.128 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 9 Average Difference: 0.295 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 10 Average Difference: -0.717 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 10 Average Difference: 0.467 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 10 Average Difference: 0.070 +/- 0.356 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.622 0.073 RESID 2 (W): CA 57.250 57.250 57.772 -0.522 RESID 2 (W): CB 30.220 30.220 30.275 -0.055 RESID 2 (W): H 8.187 8.187 8.335 -0.148 RESID 3 (L): HA 4.293 4.293 4.004 0.289 RESID 3 (L): CA 56.300 56.300 55.252 1.048 RESID 3 (L): CB 42.470 42.470 42.084 0.386 RESID 3 (L): H 8.058 8.058 7.753 0.305 RESID 4 (K): HA 4.275 4.275 4.631 -0.356 RESID 4 (K): CA 57.000 57.000 55.442 1.558 RESID 4 (K): CB 32.750 32.750 32.332 0.418 RESID 4 (K): H 8.175 8.175 8.476 -0.301 RESID 5 (K): HA 4.285 4.285 4.352 -0.067 RESID 5 (K): CA 56.200 56.200 57.976 -1.776 RESID 5 (K): CB 33.040 33.040 33.483 -0.443 RESID 5 (K): H 8.173 8.173 8.425 -0.252 RESID 6 (R): HA 4.111 4.111 4.394 -0.283 RESID 6 (R): CA 56.850 56.850 56.268 0.582 RESID 6 (R): CB 30.000 30.000 29.977 0.023 RESID 6 (R): H 8.140 8.140 8.619 -0.479 RESID 7 (R): HA 4.166 4.166 3.946 0.220 RESID 7 (R): CA 56.670 56.670 57.556 -0.886 RESID 7 (R): CB 30.000 30.000 29.505 0.495 RESID 7 (R): H 8.191 8.191 8.580 -0.389 RESID 8 (W): CA 56.840 56.840 57.145 -0.305 RESID 8 (W): CB 30.190 30.190 29.989 0.201 RESID 8 (W): H 7.917 7.917 7.585 0.332 RESID 9 (K): HA 4.460 4.460 4.659 -0.199 RESID 9 (K): CA 56.770 56.770 54.901 1.869 RESID 9 (K): CB 33.800 33.800 35.730 -1.929 RESID 9 (K): H 8.291 8.291 8.839 -0.548 RESID 10 (K): HA 4.285 4.285 4.015 0.270 RESID 10 (K): CA 56.200 56.200 60.041 -3.841 RESID 10 (K): CB 34.010 34.010 32.801 1.208 RESID 10 (K): H 8.059 8.059 8.542 -0.483 RESID 11 (A): HA 4.115 4.115 4.483 -0.368 RESID 11 (A): CA 52.520 52.520 52.204 0.316 RESID 11 (A): CB 19.750 19.750 19.561 0.189 RESID 11 (A): H 8.169 8.169 7.963 0.206 N HA C CA CB H RESID 3 (L): ----- 0.289 ----- 1.048 0.386 0.305 RESID 4 (K): ----- -0.356 ----- 1.558 0.418 -0.301 RESID 5 (K): ----- -0.067 ----- -1.776 -0.443 -0.252 RESID 6 (R): ----- -0.283 ----- 0.582 0.023 -0.479 RESID 7 (R): ----- 0.220 ----- -0.886 0.495 -0.389 RESID 8 (W): ----- ----- ----- -0.305 0.201 0.332 RESID 9 (K): ----- -0.199 ----- 1.869 -1.929 -0.548 RESID 10 (K): ----- 0.270 ----- -3.841 1.208 -0.483 RESID 11 (A): ----- -0.368 ----- 0.316 0.189 0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 9 Average Difference: 0.047 +/- 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: 1.628 ppm Count: 10 Average Difference: 0.196 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 10 Average Difference: -0.049 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 10 Average Difference: 0.176 +/- 0.338 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 5.068 -0.373 RESID 2 (W): CA 57.250 57.250 55.535 1.715 RESID 2 (W): CB 30.220 30.220 29.804 0.416 RESID 2 (W): H 8.187 8.187 7.851 0.336 RESID 3 (L): HA 4.293 4.293 4.339 -0.046 RESID 3 (L): CA 56.300 56.300 55.084 1.216 RESID 3 (L): CB 42.470 42.470 42.809 -0.339 RESID 3 (L): H 8.058 8.058 8.219 -0.161 RESID 4 (K): HA 4.275 4.275 4.355 -0.080 RESID 4 (K): CA 57.000 57.000 57.370 -0.370 RESID 4 (K): CB 32.750 32.750 32.969 -0.219 RESID 4 (K): H 8.175 8.175 8.005 0.170 RESID 5 (K): HA 4.285 4.285 4.517 -0.232 RESID 5 (K): CA 56.200 56.200 57.308 -1.108 RESID 5 (K): CB 33.040 33.040 34.283 -1.243 RESID 5 (K): H 8.173 8.173 8.503 -0.330 RESID 6 (R): HA 4.111 4.111 4.611 -0.500 RESID 6 (R): CA 56.850 56.850 56.666 0.184 RESID 6 (R): CB 30.000 30.000 30.735 -0.735 RESID 6 (R): H 8.140 8.140 8.241 -0.101 RESID 7 (R): HA 4.166 4.166 4.125 0.041 RESID 7 (R): CA 56.670 56.670 56.145 0.525 RESID 7 (R): CB 30.000 30.000 29.936 0.064 RESID 7 (R): H 8.191 8.191 8.271 -0.080 RESID 8 (W): CA 56.840 56.840 56.514 0.326 RESID 8 (W): CB 30.190 30.190 28.513 1.677 RESID 8 (W): H 7.917 7.917 8.245 -0.328 RESID 9 (K): HA 4.460 4.460 4.499 -0.039 RESID 9 (K): CA 56.770 56.770 56.016 0.754 RESID 9 (K): CB 33.800 33.800 32.846 0.954 RESID 9 (K): H 8.291 8.291 7.596 0.695 RESID 10 (K): HA 4.285 4.285 4.249 0.036 RESID 10 (K): CA 56.200 56.200 55.885 0.315 RESID 10 (K): CB 34.010 34.010 32.943 1.067 RESID 10 (K): H 8.059 8.059 7.912 0.147 RESID 11 (A): HA 4.115 4.115 3.902 0.213 RESID 11 (A): CA 52.520 52.520 52.716 -0.196 RESID 11 (A): CB 19.750 19.750 17.975 1.775 RESID 11 (A): H 8.169 8.169 7.899 0.270 N HA C CA CB H RESID 3 (L): ----- -0.046 ----- 1.216 -0.339 -0.161 RESID 4 (K): ----- -0.080 ----- -0.370 -0.219 0.170 RESID 5 (K): ----- -0.232 ----- -1.108 -1.243 -0.330 RESID 6 (R): ----- -0.500 ----- 0.184 -0.735 -0.101 RESID 7 (R): ----- 0.041 ----- 0.525 0.064 -0.080 RESID 8 (W): ----- ----- ----- 0.326 1.677 -0.328 RESID 9 (K): ----- -0.039 ----- 0.754 0.954 0.695 RESID 10 (K): ----- 0.036 ----- 0.315 1.067 0.147 RESID 11 (A): ----- 0.213 ----- -0.196 1.775 0.270 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 9 Average Difference: 0.109 +/- 0.222 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: 0.831 ppm Count: 10 Average Difference: -0.336 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 10 Average Difference: -0.342 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 10 Average Difference: -0.062 +/- 0.323 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.610 0.085 RESID 2 (W): CA 57.250 57.250 57.851 -0.601 RESID 2 (W): CB 30.220 30.220 29.791 0.429 RESID 2 (W): H 8.187 8.187 8.610 -0.423 RESID 3 (L): HA 4.293 4.293 4.715 -0.422 RESID 3 (L): CA 56.300 56.300 54.650 1.650 RESID 3 (L): CB 42.470 42.470 44.298 -1.829 RESID 3 (L): H 8.058 8.058 8.464 -0.406 RESID 4 (K): HA 4.275 4.275 4.905 -0.630 RESID 4 (K): CA 57.000 57.000 55.589 1.411 RESID 4 (K): CB 32.750 32.750 34.583 -1.833 RESID 4 (K): H 8.175 8.175 8.461 -0.286 RESID 5 (K): HA 4.285 4.285 4.413 -0.128 RESID 5 (K): CA 56.200 56.200 57.029 -0.829 RESID 5 (K): CB 33.040 33.040 34.971 -1.931 RESID 5 (K): H 8.173 8.173 8.940 -0.767 RESID 6 (R): HA 4.111 4.111 4.447 -0.337 RESID 6 (R): CA 56.850 56.850 56.273 0.577 RESID 6 (R): CB 30.000 30.000 29.573 0.427 RESID 6 (R): H 8.140 8.140 8.361 -0.221 RESID 7 (R): HA 4.166 4.166 4.021 0.145 RESID 7 (R): CA 56.670 56.670 57.394 -0.724 RESID 7 (R): CB 30.000 30.000 29.437 0.563 RESID 7 (R): H 8.191 8.191 8.568 -0.377 RESID 8 (W): CA 56.840 56.840 57.438 -0.598 RESID 8 (W): CB 30.190 30.190 29.641 0.549 RESID 8 (W): H 7.917 7.917 7.652 0.265 RESID 9 (K): HA 4.460 4.460 4.557 -0.097 RESID 9 (K): CA 56.770 56.770 55.992 0.777 RESID 9 (K): CB 33.800 33.800 32.773 1.027 RESID 9 (K): H 8.291 8.291 8.518 -0.227 RESID 10 (K): HA 4.285 4.285 4.372 -0.087 RESID 10 (K): CA 56.200 56.200 56.714 -0.514 RESID 10 (K): CB 34.010 34.010 33.833 0.177 RESID 10 (K): H 8.059 8.059 8.037 0.022 RESID 11 (A): HA 4.115 4.115 3.769 0.346 RESID 11 (A): CA 52.520 52.520 52.197 0.323 RESID 11 (A): CB 19.750 19.750 18.821 0.929 RESID 11 (A): H 8.169 8.169 8.444 -0.275 N HA C CA CB H RESID 3 (L): ----- -0.422 ----- 1.650 -1.829 -0.406 RESID 4 (K): ----- -0.630 ----- 1.411 -1.833 -0.286 RESID 5 (K): ----- -0.128 ----- -0.829 -1.931 -0.767 RESID 6 (R): ----- -0.337 ----- 0.577 0.427 -0.221 RESID 7 (R): ----- 0.145 ----- -0.724 0.563 -0.377 RESID 8 (W): ----- ----- ----- -0.598 0.549 0.265 RESID 9 (K): ----- -0.097 ----- 0.777 1.027 -0.227 RESID 10 (K): ----- -0.087 ----- -0.514 0.177 0.022 RESID 11 (A): ----- 0.346 ----- 0.323 0.929 -0.275 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 9 Average Difference: 0.125 +/- 0.302 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: 0.892 ppm Count: 10 Average Difference: -0.147 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 10 Average Difference: 0.149 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 10 Average Difference: 0.270 +/- 0.274 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.893 -0.198 RESID 2 (W): CA 57.250 57.250 55.194 2.056 RESID 2 (W): CB 30.220 30.220 29.317 0.903 RESID 2 (W): H 8.187 8.187 7.762 0.425 RESID 3 (L): HA 4.293 4.293 4.376 -0.083 RESID 3 (L): CA 56.300 56.300 53.877 2.423 RESID 3 (L): CB 42.470 42.470 40.835 1.635 RESID 3 (L): H 8.058 8.058 8.537 -0.479 RESID 4 (K): HA 4.275 4.275 4.601 -0.326 RESID 4 (K): CA 57.000 57.000 56.695 0.305 RESID 4 (K): CB 32.750 32.750 33.391 -0.641 RESID 4 (K): H 8.175 8.175 7.803 0.372 RESID 5 (K): HA 4.285 4.285 4.508 -0.223 RESID 5 (K): CA 56.200 56.200 56.565 -0.365 RESID 5 (K): CB 33.040 33.040 34.360 -1.320 RESID 5 (K): H 8.173 8.173 8.641 -0.468 RESID 6 (R): HA 4.111 4.111 4.433 -0.322 RESID 6 (R): CA 56.850 56.850 56.336 0.514 RESID 6 (R): CB 30.000 30.000 29.235 0.765 RESID 6 (R): H 8.140 8.140 8.716 -0.576 RESID 7 (R): HA 4.166 4.166 3.964 0.202 RESID 7 (R): CA 56.670 56.670 57.510 -0.840 RESID 7 (R): CB 30.000 30.000 29.392 0.608 RESID 7 (R): H 8.191 8.191 8.645 -0.454 RESID 8 (W): CA 56.840 56.840 56.688 0.152 RESID 8 (W): CB 30.190 30.190 29.662 0.528 RESID 8 (W): H 7.917 7.917 7.913 0.004 RESID 9 (K): HA 4.460 4.460 4.393 0.067 RESID 9 (K): CA 56.770 56.770 56.799 -0.029 RESID 9 (K): CB 33.800 33.800 33.261 0.539 RESID 9 (K): H 8.291 8.291 8.290 0.001 RESID 10 (K): HA 4.285 4.285 4.229 0.056 RESID 10 (K): CA 56.200 56.200 58.663 -2.463 RESID 10 (K): CB 34.010 34.010 32.572 1.438 RESID 10 (K): H 8.059 8.059 8.625 -0.566 RESID 11 (A): HA 4.115 4.115 4.003 0.112 RESID 11 (A): CA 52.520 52.520 53.422 -0.902 RESID 11 (A): CB 19.750 19.750 16.767 2.983 RESID 11 (A): H 8.169 8.169 8.296 -0.127 N HA C CA CB H RESID 3 (L): ----- -0.083 ----- 2.423 1.635 -0.479 RESID 4 (K): ----- -0.326 ----- 0.305 -0.641 0.372 RESID 5 (K): ----- -0.223 ----- -0.365 -1.320 -0.468 RESID 6 (R): ----- -0.322 ----- 0.514 0.765 -0.576 RESID 7 (R): ----- 0.202 ----- -0.840 0.608 -0.454 RESID 8 (W): ----- ----- ----- 0.152 0.528 0.004 RESID 9 (K): ----- 0.067 ----- -0.029 0.539 0.001 RESID 10 (K): ----- 0.056 ----- -2.463 1.438 -0.566 RESID 11 (A): ----- 0.112 ----- -0.902 2.983 -0.127 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 9 Average Difference: 0.079 +/- 0.197 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: 1.349 ppm Count: 10 Average Difference: -0.085 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.347 ppm Count: 10 Average Difference: -0.744 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 10 Average Difference: 0.187 +/- 0.379 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.651 0.044 RESID 2 (W): CA 57.250 57.250 56.117 1.133 RESID 2 (W): CB 30.220 30.220 30.023 0.197 RESID 2 (W): H 8.187 8.187 8.307 -0.120 RESID 3 (L): HA 4.293 4.293 4.433 -0.140 RESID 3 (L): CA 56.300 56.300 54.359 1.941 RESID 3 (L): CB 42.470 42.470 42.968 -0.498 RESID 3 (L): H 8.058 8.058 8.236 -0.178 RESID 4 (K): HA 4.275 4.275 4.135 0.140 RESID 4 (K): CA 57.000 57.000 57.056 -0.056 RESID 4 (K): CB 32.750 32.750 29.910 2.840 RESID 4 (K): H 8.175 8.175 7.868 0.307 RESID 5 (K): HA 4.285 4.285 4.137 0.148 RESID 5 (K): CA 56.200 56.200 56.450 -0.250 RESID 5 (K): CB 33.040 33.040 33.449 -0.409 RESID 5 (K): H 8.173 8.173 8.184 -0.011 RESID 6 (R): HA 4.111 4.111 4.244 -0.133 RESID 6 (R): CA 56.850 56.850 57.411 -0.561 RESID 6 (R): CB 30.000 30.000 30.204 -0.204 RESID 6 (R): H 8.140 8.140 8.434 -0.294 RESID 7 (R): HA 4.166 4.166 3.913 0.253 RESID 7 (R): CA 56.670 56.670 57.382 -0.712 RESID 7 (R): CB 30.000 30.000 29.053 0.947 RESID 7 (R): H 8.191 8.191 8.808 -0.617 RESID 8 (W): CA 56.840 56.840 55.377 1.463 RESID 8 (W): CB 30.190 30.190 29.113 1.077 RESID 8 (W): H 7.917 7.917 7.848 0.069 RESID 9 (K): HA 4.460 4.460 4.393 0.067 RESID 9 (K): CA 56.770 56.770 55.726 1.044 RESID 9 (K): CB 33.800 33.800 33.561 0.239 RESID 9 (K): H 8.291 8.291 8.585 -0.294 RESID 10 (K): HA 4.285 4.285 4.109 0.176 RESID 10 (K): CA 56.200 56.200 57.578 -1.379 RESID 10 (K): CB 34.010 34.010 32.645 1.365 RESID 10 (K): H 8.059 8.059 8.454 -0.395 RESID 11 (A): HA 4.115 4.115 4.266 -0.151 RESID 11 (A): CA 52.520 52.520 54.501 -1.981 RESID 11 (A): CB 19.750 19.750 19.164 0.586 RESID 11 (A): H 8.169 8.169 8.609 -0.440 N HA C CA CB H RESID 3 (L): ----- -0.140 ----- 1.941 -0.498 -0.178 RESID 4 (K): ----- 0.140 ----- -0.056 2.840 0.307 RESID 5 (K): ----- 0.148 ----- -0.250 -0.409 -0.011 RESID 6 (R): ----- -0.133 ----- -0.561 -0.204 -0.294 RESID 7 (R): ----- 0.253 ----- -0.712 0.947 -0.617 RESID 8 (W): ----- ----- ----- 1.463 1.077 0.069 RESID 9 (K): ----- 0.067 ----- 1.044 0.239 -0.294 RESID 10 (K): ----- 0.176 ----- -1.379 1.365 -0.395 RESID 11 (A): ----- -0.151 ----- -1.981 0.586 -0.440 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 9 Average Difference: -0.045 +/- 0.152 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: 1.224 ppm Count: 10 Average Difference: -0.064 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 10 Average Difference: -0.614 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 10 Average Difference: 0.197 +/- 0.271 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.437 0.258 RESID 2 (W): CA 57.250 57.250 57.175 0.075 RESID 2 (W): CB 30.220 30.220 29.756 0.464 RESID 2 (W): H 8.187 8.187 8.505 -0.318 RESID 3 (L): HA 4.293 4.293 4.649 -0.356 RESID 3 (L): CA 56.300 56.300 53.191 3.109 RESID 3 (L): CB 42.470 42.470 41.805 0.665 RESID 3 (L): H 8.058 8.058 7.887 0.171 RESID 4 (K): HA 4.275 4.275 4.352 -0.077 RESID 4 (K): CA 57.000 57.000 57.433 -0.433 RESID 4 (K): CB 32.750 32.750 32.938 -0.188 RESID 4 (K): H 8.175 8.175 8.350 -0.175 RESID 5 (K): HA 4.285 4.285 4.442 -0.157 RESID 5 (K): CA 56.200 56.200 57.446 -1.246 RESID 5 (K): CB 33.040 33.040 33.835 -0.795 RESID 5 (K): H 8.173 8.173 8.637 -0.464 RESID 6 (R): HA 4.111 4.111 4.459 -0.348 RESID 6 (R): CA 56.850 56.850 56.715 0.135 RESID 6 (R): CB 30.000 30.000 30.128 -0.128 RESID 6 (R): H 8.140 8.140 8.569 -0.429 RESID 7 (R): HA 4.166 4.166 4.176 -0.010 RESID 7 (R): CA 56.670 56.670 56.186 0.484 RESID 7 (R): CB 30.000 30.000 29.906 0.094 RESID 7 (R): H 8.191 8.191 8.381 -0.190 RESID 8 (W): CA 56.840 56.840 57.071 -0.231 RESID 8 (W): CB 30.190 30.190 30.342 -0.152 RESID 8 (W): H 7.917 7.917 8.187 -0.270 RESID 9 (K): HA 4.460 4.460 4.390 0.070 RESID 9 (K): CA 56.770 56.770 55.659 1.111 RESID 9 (K): CB 33.800 33.800 35.211 -1.411 RESID 9 (K): H 8.291 8.291 8.484 -0.193 RESID 10 (K): HA 4.285 4.285 4.001 0.284 RESID 10 (K): CA 56.200 56.200 56.895 -0.695 RESID 10 (K): CB 34.010 34.010 31.773 2.237 RESID 10 (K): H 8.059 8.059 8.306 -0.247 RESID 11 (A): HA 4.115 4.115 4.406 -0.291 RESID 11 (A): CA 52.520 52.520 52.691 -0.171 RESID 11 (A): CB 19.750 19.750 19.901 -0.151 RESID 11 (A): H 8.169 8.169 8.143 0.026 N HA C CA CB H RESID 3 (L): ----- -0.356 ----- 3.109 0.665 0.171 RESID 4 (K): ----- -0.077 ----- -0.433 -0.188 -0.175 RESID 5 (K): ----- -0.157 ----- -1.246 -0.795 -0.464 RESID 6 (R): ----- -0.348 ----- 0.135 -0.128 -0.429 RESID 7 (R): ----- -0.010 ----- 0.484 0.094 -0.190 RESID 8 (W): ----- ----- ----- -0.231 -0.152 -0.270 RESID 9 (K): ----- 0.070 ----- 1.111 -1.411 -0.193 RESID 10 (K): ----- 0.284 ----- -0.695 2.237 -0.247 RESID 11 (A): ----- -0.291 ----- -0.171 -0.151 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 9 Average Difference: 0.070 +/- 0.243 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: 1.160 ppm Count: 10 Average Difference: -0.214 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 10 Average Difference: -0.064 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.277 ppm Count: 10 Average Difference: 0.209 +/- 0.192 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 5.079 -0.384 RESID 2 (W): CA 57.250 57.250 58.118 -0.868 RESID 2 (W): CB 30.220 30.220 29.190 1.030 RESID 2 (W): H 8.187 8.187 7.966 0.221 RESID 3 (L): HA 4.293 4.293 3.719 0.574 RESID 3 (L): CA 56.300 56.300 55.876 0.424 RESID 3 (L): CB 42.470 42.470 40.132 2.338 RESID 3 (L): H 8.058 8.058 7.107 0.951 RESID 4 (K): HA 4.275 4.275 4.410 -0.135 RESID 4 (K): CA 57.000 57.000 56.536 0.464 RESID 4 (K): CB 32.750 32.750 30.804 1.946 RESID 4 (K): H 8.175 8.175 8.648 -0.473 RESID 5 (K): HA 4.285 4.285 4.558 -0.273 RESID 5 (K): CA 56.200 56.200 56.187 0.013 RESID 5 (K): CB 33.040 33.040 32.598 0.442 RESID 5 (K): H 8.173 8.173 8.348 -0.175 RESID 6 (R): HA 4.111 4.111 4.405 -0.294 RESID 6 (R): CA 56.850 56.850 55.878 0.972 RESID 6 (R): CB 30.000 30.000 31.094 -1.094 RESID 6 (R): H 8.140 8.140 7.886 0.254 RESID 7 (R): HA 4.166 4.166 3.944 0.222 RESID 7 (R): CA 56.670 56.670 58.663 -1.994 RESID 7 (R): CB 30.000 30.000 29.657 0.343 RESID 7 (R): H 8.191 8.191 8.610 -0.419 RESID 8 (W): CA 56.840 56.840 57.739 -0.899 RESID 8 (W): CB 30.190 30.190 29.448 0.742 RESID 8 (W): H 7.917 7.917 7.656 0.261 RESID 9 (K): HA 4.460 4.460 4.253 0.207 RESID 9 (K): CA 56.770 56.770 57.781 -1.011 RESID 9 (K): CB 33.800 33.800 32.066 1.734 RESID 9 (K): H 8.291 8.291 8.322 -0.031 RESID 10 (K): HA 4.285 4.285 4.348 -0.063 RESID 10 (K): CA 56.200 56.200 56.953 -0.753 RESID 10 (K): CB 34.010 34.010 33.502 0.508 RESID 10 (K): H 8.059 8.059 8.346 -0.287 RESID 11 (A): HA 4.115 4.115 4.363 -0.248 RESID 11 (A): CA 52.520 52.520 51.991 0.529 RESID 11 (A): CB 19.750 19.750 19.973 -0.223 RESID 11 (A): H 8.169 8.169 7.859 0.310 N HA C CA CB H RESID 3 (L): ----- 0.574 ----- 0.424 2.338 0.951 RESID 4 (K): ----- -0.135 ----- 0.464 1.946 -0.473 RESID 5 (K): ----- -0.273 ----- 0.013 0.442 -0.175 RESID 6 (R): ----- -0.294 ----- 0.972 -1.094 0.254 RESID 7 (R): ----- 0.222 ----- -1.994 0.343 -0.419 RESID 8 (W): ----- ----- ----- -0.899 0.742 0.261 RESID 9 (K): ----- 0.207 ----- -1.011 1.734 -0.031 RESID 10 (K): ----- -0.063 ----- -0.753 0.508 -0.287 RESID 11 (A): ----- -0.248 ----- 0.529 -0.223 0.310 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 9 Average Difference: 0.044 +/- 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: 0.935 ppm Count: 10 Average Difference: 0.312 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 10 Average Difference: -0.777 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 10 Average Difference: -0.061 +/- 0.429 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.994 -0.299 RESID 2 (W): CA 57.250 57.250 57.235 0.015 RESID 2 (W): CB 30.220 30.220 30.660 -0.440 RESID 2 (W): H 8.187 8.187 8.456 -0.269 RESID 3 (L): HA 4.293 4.293 4.513 -0.220 RESID 3 (L): CA 56.300 56.300 54.287 2.013 RESID 3 (L): CB 42.470 42.470 42.668 -0.198 RESID 3 (L): H 8.058 8.058 7.966 0.092 RESID 4 (K): HA 4.275 4.275 4.577 -0.302 RESID 4 (K): CA 57.000 57.000 57.316 -0.316 RESID 4 (K): CB 32.750 32.750 33.149 -0.399 RESID 4 (K): H 8.175 8.175 8.302 -0.127 RESID 5 (K): HA 4.285 4.285 4.074 0.211 RESID 5 (K): CA 56.200 56.200 57.501 -1.301 RESID 5 (K): CB 33.040 33.040 30.663 2.377 RESID 5 (K): H 8.173 8.173 8.431 -0.258 RESID 6 (R): HA 4.111 4.111 4.358 -0.247 RESID 6 (R): CA 56.850 56.850 55.477 1.373 RESID 6 (R): CB 30.000 30.000 31.000 -1.000 RESID 6 (R): H 8.140 8.140 8.054 0.086 RESID 7 (R): HA 4.166 4.166 4.127 0.039 RESID 7 (R): CA 56.670 56.670 57.249 -0.579 RESID 7 (R): CB 30.000 30.000 30.076 -0.076 RESID 7 (R): H 8.191 8.191 8.311 -0.120 RESID 8 (W): CA 56.840 56.840 57.414 -0.574 RESID 8 (W): CB 30.190 30.190 29.300 0.890 RESID 8 (W): H 7.917 7.917 7.959 -0.042 RESID 9 (K): HA 4.460 4.460 4.443 0.017 RESID 9 (K): CA 56.770 56.770 56.466 0.304 RESID 9 (K): CB 33.800 33.800 34.338 -0.538 RESID 9 (K): H 8.291 8.291 8.646 -0.355 RESID 10 (K): HA 4.285 4.285 4.062 0.223 RESID 10 (K): CA 56.200 56.200 53.955 2.245 RESID 10 (K): CB 34.010 34.010 31.229 2.781 RESID 10 (K): H 8.059 8.059 8.099 -0.040 RESID 11 (A): HA 4.115 4.115 3.535 0.580 RESID 11 (A): CA 52.520 52.520 53.528 -1.008 RESID 11 (A): CB 19.750 19.750 18.862 0.888 RESID 11 (A): H 8.169 8.169 7.334 0.835 N HA C CA CB H RESID 3 (L): ----- -0.220 ----- 2.013 -0.198 0.092 RESID 4 (K): ----- -0.302 ----- -0.316 -0.399 -0.127 RESID 5 (K): ----- 0.211 ----- -1.301 2.377 -0.258 RESID 6 (R): ----- -0.247 ----- 1.373 -1.000 0.086 RESID 7 (R): ----- 0.039 ----- -0.579 -0.076 -0.120 RESID 8 (W): ----- ----- ----- -0.574 0.890 -0.042 RESID 9 (K): ----- 0.017 ----- 0.304 -0.538 -0.355 RESID 10 (K): ----- 0.223 ----- 2.245 2.781 -0.040 RESID 11 (A): ----- 0.580 ----- -1.008 0.888 0.835 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: 9 Average Difference: -0.000 +/- 0.300 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: 1.206 ppm Count: 10 Average Difference: -0.217 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 10 Average Difference: -0.428 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 10 Average Difference: 0.020 +/- 0.335 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.769 -0.074 RESID 2 (W): CA 57.250 57.250 55.260 1.990 RESID 2 (W): CB 30.220 30.220 28.782 1.438 RESID 2 (W): H 8.187 8.187 7.914 0.273 RESID 3 (L): HA 4.293 4.293 4.211 0.082 RESID 3 (L): CA 56.300 56.300 55.440 0.860 RESID 3 (L): CB 42.470 42.470 42.477 -0.007 RESID 3 (L): H 8.058 8.058 8.380 -0.322 RESID 4 (K): HA 4.275 4.275 4.579 -0.304 RESID 4 (K): CA 57.000 57.000 57.721 -0.721 RESID 4 (K): CB 32.750 32.750 33.488 -0.738 RESID 4 (K): H 8.175 8.175 8.384 -0.209 RESID 5 (K): HA 4.285 4.285 4.074 0.211 RESID 5 (K): CA 56.200 56.200 58.848 -2.648 RESID 5 (K): CB 33.040 33.040 32.393 0.647 RESID 5 (K): H 8.173 8.173 8.610 -0.437 RESID 6 (R): HA 4.111 4.111 4.463 -0.352 RESID 6 (R): CA 56.850 56.850 56.379 0.471 RESID 6 (R): CB 30.000 30.000 30.744 -0.744 RESID 6 (R): H 8.140 8.140 8.722 -0.582 RESID 7 (R): HA 4.166 4.166 4.164 0.002 RESID 7 (R): CA 56.670 56.670 56.501 0.169 RESID 7 (R): CB 30.000 30.000 31.009 -1.010 RESID 7 (R): H 8.191 8.191 8.091 0.100 RESID 8 (W): CA 56.840 56.840 56.742 0.098 RESID 8 (W): CB 30.190 30.190 30.695 -0.505 RESID 8 (W): H 7.917 7.917 8.231 -0.314 RESID 9 (K): HA 4.460 4.460 4.679 -0.219 RESID 9 (K): CA 56.770 56.770 56.537 0.233 RESID 9 (K): CB 33.800 33.800 32.818 0.982 RESID 9 (K): H 8.291 8.291 8.496 -0.205 RESID 10 (K): HA 4.285 4.285 4.669 -0.384 RESID 10 (K): CA 56.200 56.200 57.125 -0.925 RESID 10 (K): CB 34.010 34.010 33.464 0.546 RESID 10 (K): H 8.059 8.059 8.286 -0.227 RESID 11 (A): HA 4.115 4.115 3.960 0.155 RESID 11 (A): CA 52.520 52.520 52.059 0.462 RESID 11 (A): CB 19.750 19.750 18.785 0.965 RESID 11 (A): H 8.169 8.169 7.924 0.245 N HA C CA CB H RESID 3 (L): ----- 0.082 ----- 0.860 -0.007 -0.322 RESID 4 (K): ----- -0.304 ----- -0.721 -0.738 -0.209 RESID 5 (K): ----- 0.211 ----- -2.648 0.647 -0.437 RESID 6 (R): ----- -0.352 ----- 0.471 -0.744 -0.582 RESID 7 (R): ----- 0.002 ----- 0.169 -1.010 0.100 RESID 8 (W): ----- ----- ----- 0.098 -0.505 -0.314 RESID 9 (K): ----- -0.219 ----- 0.233 0.982 -0.205 RESID 10 (K): ----- -0.384 ----- -0.925 0.546 -0.227 RESID 11 (A): ----- 0.155 ----- 0.462 0.965 0.245 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 9 Average Difference: 0.098 +/- 0.225 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: 1.167 ppm Count: 10 Average Difference: 0.001 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 10 Average Difference: -0.157 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 10 Average Difference: 0.168 +/- 0.285 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.772 -0.077 RESID 2 (W): CA 57.250 57.250 57.449 -0.199 RESID 2 (W): CB 30.220 30.220 28.362 1.858 RESID 2 (W): H 8.187 8.187 7.684 0.503 RESID 3 (L): HA 4.293 4.293 3.701 0.592 RESID 3 (L): CA 56.300 56.300 54.896 1.404 RESID 3 (L): CB 42.470 42.470 41.532 0.938 RESID 3 (L): H 8.058 8.058 7.108 0.950 RESID 4 (K): HA 4.275 4.275 4.030 0.245 RESID 4 (K): CA 57.000 57.000 57.459 -0.459 RESID 4 (K): CB 32.750 32.750 32.768 -0.018 RESID 4 (K): H 8.175 8.175 8.163 0.012 RESID 5 (K): HA 4.285 4.285 4.612 -0.327 RESID 5 (K): CA 56.200 56.200 55.419 0.781 RESID 5 (K): CB 33.040 33.040 35.689 -2.649 RESID 5 (K): H 8.173 8.173 8.535 -0.362 RESID 6 (R): HA 4.111 4.111 4.066 0.045 RESID 6 (R): CA 56.850 56.850 57.799 -0.949 RESID 6 (R): CB 30.000 30.000 29.930 0.070 RESID 6 (R): H 8.140 8.140 8.547 -0.407 RESID 7 (R): HA 4.166 4.166 3.942 0.224 RESID 7 (R): CA 56.670 56.670 58.799 -2.129 RESID 7 (R): CB 30.000 30.000 29.811 0.189 RESID 7 (R): H 8.191 8.191 8.598 -0.407 RESID 8 (W): CA 56.840 56.840 58.212 -1.372 RESID 8 (W): CB 30.190 30.190 29.836 0.354 RESID 8 (W): H 7.917 7.917 7.534 0.383 RESID 9 (K): HA 4.460 4.460 4.141 0.319 RESID 9 (K): CA 56.770 56.770 57.168 -0.398 RESID 9 (K): CB 33.800 33.800 31.507 2.293 RESID 9 (K): H 8.291 8.291 8.355 -0.064 RESID 10 (K): HA 4.285 4.285 4.471 -0.186 RESID 10 (K): CA 56.200 56.200 54.952 1.248 RESID 10 (K): CB 34.010 34.010 35.323 -1.313 RESID 10 (K): H 8.059 8.059 7.952 0.107 RESID 11 (A): HA 4.115 4.115 4.727 -0.612 RESID 11 (A): CA 52.520 52.520 51.475 1.045 RESID 11 (A): CB 19.750 19.750 20.405 -0.655 RESID 11 (A): H 8.169 8.169 8.599 -0.430 N HA C CA CB H RESID 3 (L): ----- 0.592 ----- 1.404 0.938 0.950 RESID 4 (K): ----- 0.245 ----- -0.459 -0.018 0.012 RESID 5 (K): ----- -0.327 ----- 0.781 -2.649 -0.362 RESID 6 (R): ----- 0.045 ----- -0.949 0.070 -0.407 RESID 7 (R): ----- 0.224 ----- -2.129 0.189 -0.407 RESID 8 (W): ----- ----- ----- -1.372 0.354 0.383 RESID 9 (K): ----- 0.319 ----- -0.398 2.293 -0.064 RESID 10 (K): ----- -0.186 ----- 1.248 -1.313 0.107 RESID 11 (A): ----- -0.612 ----- 1.045 -0.655 -0.430 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 9 Average Difference: -0.025 +/- 0.368 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: 1.138 ppm Count: 10 Average Difference: 0.103 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 10 Average Difference: -0.107 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 10 Average Difference: -0.028 +/- 0.466 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.972 -0.277 RESID 2 (W): CA 57.250 57.250 57.393 -0.143 RESID 2 (W): CB 30.220 30.220 29.830 0.390 RESID 2 (W): H 8.187 8.187 8.723 -0.536 RESID 3 (L): HA 4.293 4.293 4.400 -0.107 RESID 3 (L): CA 56.300 56.300 55.976 0.324 RESID 3 (L): CB 42.470 42.470 43.208 -0.738 RESID 3 (L): H 8.058 8.058 8.236 -0.178 RESID 4 (K): HA 4.275 4.275 4.493 -0.218 RESID 4 (K): CA 57.000 57.000 56.997 0.003 RESID 4 (K): CB 32.750 32.750 31.320 1.430 RESID 4 (K): H 8.175 8.175 8.327 -0.152 RESID 5 (K): HA 4.285 4.285 4.461 -0.176 RESID 5 (K): CA 56.200 56.200 56.809 -0.609 RESID 5 (K): CB 33.040 33.040 34.547 -1.507 RESID 5 (K): H 8.173 8.173 8.574 -0.401 RESID 6 (R): HA 4.111 4.111 4.390 -0.279 RESID 6 (R): CA 56.850 56.850 55.824 1.026 RESID 6 (R): CB 30.000 30.000 30.270 -0.270 RESID 6 (R): H 8.140 8.140 8.565 -0.425 RESID 7 (R): HA 4.166 4.166 3.962 0.204 RESID 7 (R): CA 56.670 56.670 57.521 -0.851 RESID 7 (R): CB 30.000 30.000 29.297 0.703 RESID 7 (R): H 8.191 8.191 8.745 -0.554 RESID 8 (W): CA 56.840 56.840 56.078 0.762 RESID 8 (W): CB 30.190 30.190 29.497 0.693 RESID 8 (W): H 7.917 7.917 7.796 0.121 RESID 9 (K): HA 4.460 4.460 4.472 -0.012 RESID 9 (K): CA 56.770 56.770 55.860 0.910 RESID 9 (K): CB 33.800 33.800 33.896 -0.096 RESID 9 (K): H 8.291 8.291 8.964 -0.673 RESID 10 (K): HA 4.285 4.285 4.041 0.244 RESID 10 (K): CA 56.200 56.200 59.558 -3.358 RESID 10 (K): CB 34.010 34.010 32.651 1.359 RESID 10 (K): H 8.059 8.059 8.595 -0.536 RESID 11 (A): HA 4.115 4.115 4.397 -0.282 RESID 11 (A): CA 52.520 52.520 51.963 0.557 RESID 11 (A): CB 19.750 19.750 19.168 0.582 RESID 11 (A): H 8.169 8.169 7.824 0.345 N HA C CA CB H RESID 3 (L): ----- -0.107 ----- 0.324 -0.738 -0.178 RESID 4 (K): ----- -0.218 ----- 0.003 1.430 -0.152 RESID 5 (K): ----- -0.176 ----- -0.609 -1.507 -0.401 RESID 6 (R): ----- -0.279 ----- 1.026 -0.270 -0.425 RESID 7 (R): ----- 0.204 ----- -0.851 0.703 -0.554 RESID 8 (W): ----- ----- ----- 0.762 0.693 0.121 RESID 9 (K): ----- -0.012 ----- 0.910 -0.096 -0.673 RESID 10 (K): ----- 0.244 ----- -3.358 1.359 -0.536 RESID 11 (A): ----- -0.282 ----- 0.557 0.582 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: 0.218 ppm Count: 9 Average Difference: 0.101 +/- 0.205 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: 1.236 ppm Count: 10 Average Difference: 0.138 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 10 Average Difference: -0.255 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 10 Average Difference: 0.299 +/- 0.328 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.611 0.084 RESID 2 (W): CA 57.250 57.250 56.828 0.422 RESID 2 (W): CB 30.220 30.220 29.212 1.008 RESID 2 (W): H 8.187 8.187 7.959 0.228 RESID 3 (L): HA 4.293 4.293 4.065 0.228 RESID 3 (L): CA 56.300 56.300 54.734 1.566 RESID 3 (L): CB 42.470 42.470 42.467 0.003 RESID 3 (L): H 8.058 8.058 8.114 -0.056 RESID 4 (K): HA 4.275 4.275 4.682 -0.407 RESID 4 (K): CA 57.000 57.000 55.252 1.748 RESID 4 (K): CB 32.750 32.750 34.586 -1.836 RESID 4 (K): H 8.175 8.175 8.201 -0.026 RESID 5 (K): HA 4.285 4.285 4.490 -0.205 RESID 5 (K): CA 56.200 56.200 56.837 -0.637 RESID 5 (K): CB 33.040 33.040 34.599 -1.559 RESID 5 (K): H 8.173 8.173 8.693 -0.520 RESID 6 (R): HA 4.111 4.111 4.428 -0.317 RESID 6 (R): CA 56.850 56.850 56.152 0.698 RESID 6 (R): CB 30.000 30.000 29.701 0.299 RESID 6 (R): H 8.140 8.140 8.703 -0.563 RESID 7 (R): HA 4.166 4.166 3.953 0.213 RESID 7 (R): CA 56.670 56.670 57.306 -0.636 RESID 7 (R): CB 30.000 30.000 29.047 0.953 RESID 7 (R): H 8.191 8.191 8.699 -0.508 RESID 8 (W): CA 56.840 56.840 56.599 0.241 RESID 8 (W): CB 30.190 30.190 29.847 0.343 RESID 8 (W): H 7.917 7.917 7.944 -0.027 RESID 9 (K): HA 4.460 4.460 4.445 0.015 RESID 9 (K): CA 56.770 56.770 56.345 0.425 RESID 9 (K): CB 33.800 33.800 32.589 1.211 RESID 9 (K): H 8.291 8.291 8.398 -0.107 RESID 10 (K): HA 4.285 4.285 4.288 -0.003 RESID 10 (K): CA 56.200 56.200 56.733 -0.534 RESID 10 (K): CB 34.010 34.010 32.609 1.401 RESID 10 (K): H 8.059 8.059 8.479 -0.420 RESID 11 (A): HA 4.115 4.115 4.240 -0.125 RESID 11 (A): CA 52.520 52.520 51.584 0.936 RESID 11 (A): CB 19.750 19.750 19.924 -0.174 RESID 11 (A): H 8.169 8.169 7.898 0.271 N HA C CA CB H RESID 3 (L): ----- 0.228 ----- 1.566 0.003 -0.056 RESID 4 (K): ----- -0.407 ----- 1.748 -1.836 -0.026 RESID 5 (K): ----- -0.205 ----- -0.637 -1.559 -0.520 RESID 6 (R): ----- -0.317 ----- 0.698 0.299 -0.563 RESID 7 (R): ----- 0.213 ----- -0.636 0.953 -0.508 RESID 8 (W): ----- ----- ----- 0.241 0.343 -0.027 RESID 9 (K): ----- 0.015 ----- 0.425 1.211 -0.107 RESID 10 (K): ----- -0.003 ----- -0.534 1.401 -0.420 RESID 11 (A): ----- -0.125 ----- 0.936 -0.174 0.271 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 9 Average Difference: 0.057 +/- 0.223 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: 0.916 ppm Count: 10 Average Difference: -0.423 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 10 Average Difference: -0.165 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 10 Average Difference: 0.173 +/- 0.310 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 4.344 0.351 RESID 2 (W): CA 57.250 57.250 57.876 -0.626 RESID 2 (W): CB 30.220 30.220 28.900 1.320 RESID 2 (W): H 8.187 8.187 8.368 -0.181 RESID 3 (L): HA 4.293 4.293 3.909 0.384 RESID 3 (L): CA 56.300 56.300 54.373 1.927 RESID 3 (L): CB 42.470 42.470 41.765 0.705 RESID 3 (L): H 8.058 8.058 7.507 0.551 RESID 4 (K): HA 4.275 4.275 3.912 0.363 RESID 4 (K): CA 57.000 57.000 56.798 0.202 RESID 4 (K): CB 32.750 32.750 31.063 1.687 RESID 4 (K): H 8.175 8.175 6.189 1.986 RESID 5 (K): HA 4.285 4.285 4.368 -0.083 RESID 5 (K): CA 56.200 56.200 56.661 -0.461 RESID 5 (K): CB 33.040 33.040 34.613 -1.573 RESID 5 (K): H 8.173 8.173 8.250 -0.077 RESID 6 (R): HA 4.111 4.111 4.534 -0.423 RESID 6 (R): CA 56.850 56.850 56.063 0.787 RESID 6 (R): CB 30.000 30.000 29.421 0.579 RESID 6 (R): H 8.140 8.140 8.803 -0.663 RESID 7 (R): HA 4.166 4.166 3.952 0.214 RESID 7 (R): CA 56.670 56.670 57.511 -0.841 RESID 7 (R): CB 30.000 30.000 29.444 0.556 RESID 7 (R): H 8.191 8.191 8.651 -0.460 RESID 8 (W): CA 56.840 56.840 56.528 0.312 RESID 8 (W): CB 30.190 30.190 29.350 0.840 RESID 8 (W): H 7.917 7.917 7.841 0.076 RESID 9 (K): HA 4.460 4.460 4.357 0.102 RESID 9 (K): CA 56.770 56.770 56.735 0.035 RESID 9 (K): CB 33.800 33.800 34.625 -0.825 RESID 9 (K): H 8.291 8.291 8.615 -0.324 RESID 10 (K): HA 4.285 4.285 4.624 -0.339 RESID 10 (K): CA 56.200 56.200 55.204 0.996 RESID 10 (K): CB 34.010 34.010 32.616 1.394 RESID 10 (K): H 8.059 8.059 8.170 -0.111 RESID 11 (A): HA 4.115 4.115 4.665 -0.550 RESID 11 (A): CA 52.520 52.520 52.361 0.159 RESID 11 (A): CB 19.750 19.750 19.434 0.316 RESID 11 (A): H 8.169 8.169 8.452 -0.283 N HA C CA CB H RESID 3 (L): ----- 0.384 ----- 1.927 0.705 0.551 RESID 4 (K): ----- 0.363 ----- 0.202 1.687 1.986 RESID 5 (K): ----- -0.083 ----- -0.461 -1.573 -0.077 RESID 6 (R): ----- -0.423 ----- 0.787 0.579 -0.663 RESID 7 (R): ----- 0.214 ----- -0.841 0.556 -0.460 RESID 8 (W): ----- ----- ----- 0.312 0.840 0.076 RESID 9 (K): ----- 0.102 ----- 0.035 -0.825 -0.324 RESID 10 (K): ----- -0.339 ----- 0.996 1.394 -0.111 RESID 11 (A): ----- -0.550 ----- 0.159 0.316 -0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 9 Average Difference: -0.002 +/- 0.364 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: 0.825 ppm Count: 10 Average Difference: -0.249 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 10 Average Difference: -0.500 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 10 Average Difference: -0.052 +/- 0.754 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.695 4.695 5.108 -0.413 RESID 2 (W): CA 57.250 57.250 56.399 0.851 RESID 2 (W): CB 30.220 30.220 28.860 1.360 RESID 2 (W): H 8.187 8.187 7.633 0.554 RESID 3 (L): HA 4.293 4.293 3.965 0.328 RESID 3 (L): CA 56.300 56.300 54.824 1.476 RESID 3 (L): CB 42.470 42.470 42.956 -0.485 RESID 3 (L): H 8.058 8.058 7.592 0.466 RESID 4 (K): HA 4.275 4.275 4.654 -0.379 RESID 4 (K): CA 57.000 57.000 56.992 0.008 RESID 4 (K): CB 32.750 32.750 33.848 -1.098 RESID 4 (K): H 8.175 8.175 8.499 -0.324 RESID 5 (K): HA 4.285 4.285 4.070 0.215 RESID 5 (K): CA 56.200 56.200 58.835 -2.635 RESID 5 (K): CB 33.040 33.040 31.410 1.630 RESID 5 (K): H 8.173 8.173 8.237 -0.064 RESID 6 (R): HA 4.111 4.111 4.405 -0.294 RESID 6 (R): CA 56.850 56.850 55.766 1.084 RESID 6 (R): CB 30.000 30.000 30.773 -0.773 RESID 6 (R): H 8.140 8.140 8.217 -0.077 RESID 7 (R): HA 4.166 4.166 4.021 0.145 RESID 7 (R): CA 56.670 56.670 57.720 -1.050 RESID 7 (R): CB 30.000 30.000 29.008 0.992 RESID 7 (R): H 8.191 8.191 8.512 -0.321 RESID 8 (W): CA 56.840 56.840 56.248 0.592 RESID 8 (W): CB 30.190 30.190 26.881 3.309 RESID 8 (W): H 7.917 7.917 7.857 0.060 RESID 9 (K): HA 4.460 4.460 4.870 -0.410 RESID 9 (K): CA 56.770 56.770 55.400 1.371 RESID 9 (K): CB 33.800 33.800 31.482 2.318 RESID 9 (K): H 8.291 8.291 8.714 -0.423 RESID 10 (K): HA 4.285 4.285 4.288 -0.003 RESID 10 (K): CA 56.200 56.200 56.012 0.188 RESID 10 (K): CB 34.010 34.010 32.508 1.502 RESID 10 (K): H 8.059 8.059 8.034 0.025 RESID 11 (A): HA 4.115 4.115 4.413 -0.298 RESID 11 (A): CA 52.520 52.520 52.525 -0.005 RESID 11 (A): CB 19.750 19.750 18.639 1.111 RESID 11 (A): H 8.169 8.169 8.592 -0.423 N HA C CA CB H RESID 3 (L): ----- 0.328 ----- 1.476 -0.485 0.466 RESID 4 (K): ----- -0.379 ----- 0.008 -1.098 -0.324 RESID 5 (K): ----- 0.215 ----- -2.635 1.630 -0.064 RESID 6 (R): ----- -0.294 ----- 1.084 -0.773 -0.077 RESID 7 (R): ----- 0.145 ----- -1.050 0.992 -0.321 RESID 8 (W): ----- ----- ----- 0.592 3.309 0.060 RESID 9 (K): ----- -0.410 ----- 1.371 2.318 -0.423 RESID 10 (K): ----- -0.003 ----- 0.188 1.502 0.025 RESID 11 (A): ----- -0.298 ----- -0.005 1.111 -0.423 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 9 Average Difference: 0.123 +/- 0.295 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: 1.199 ppm Count: 10 Average Difference: -0.188 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.654 ppm Count: 10 Average Difference: -0.987 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 10 Average Difference: 0.053 +/- 0.346 ppm