For BMRB entry 19471: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.978 0.122 RESID 2 (K): H 8.017 8.017 8.830 -0.813 RESID 3 (L): HA 4.230 4.230 3.960 0.270 RESID 3 (L): H 7.929 7.929 6.890 1.039 RESID 4 (L): HA 4.376 4.376 4.175 0.201 RESID 4 (L): H 8.143 8.143 7.607 0.536 RESID 5 (S): HA 4.425 4.425 4.187 0.238 RESID 5 (S): H 8.205 8.205 8.684 -0.479 RESID 6 (K): HA 4.276 4.276 3.992 0.284 RESID 6 (K): H 8.284 8.284 7.988 0.296 RESID 7 (A): HA 4.274 4.274 3.992 0.282 RESID 7 (A): H 8.275 8.275 7.686 0.589 RESID 8 (Q): HA 4.276 4.276 4.222 0.054 RESID 8 (Q): H 8.350 8.350 7.821 0.529 RESID 9 (E): HA 4.315 4.315 4.020 0.295 RESID 9 (E): H 8.362 8.362 7.992 0.371 RESID 10 (K): HA 4.256 4.256 4.205 0.051 RESID 10 (K): H 8.364 8.364 7.437 0.927 RESID 11 (F): HA 4.633 4.633 4.770 -0.137 RESID 11 (F): H 8.363 8.363 8.119 0.244 N HA C CA CB H RESID 3 (L): ----- 0.270 ----- ----- ----- 1.039 RESID 4 (L): ----- 0.201 ----- ----- ----- 0.536 RESID 5 (S): ----- 0.238 ----- ----- ----- -0.479 RESID 6 (K): ----- 0.284 ----- ----- ----- 0.296 RESID 7 (A): ----- 0.282 ----- ----- ----- 0.589 RESID 8 (Q): ----- 0.054 ----- ----- ----- 0.529 RESID 9 (E): ----- 0.295 ----- ----- ----- 0.371 RESID 10 (K): ----- 0.051 ----- ----- ----- 0.927 RESID 11 (F): ----- -0.137 ----- ----- ----- 0.244 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 10 Average Difference: -0.166 +/- 0.142 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 10 Average Difference: -0.324 +/- 0.575 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.978 0.122 RESID 2 (K): H 8.017 8.017 8.831 -0.814 RESID 3 (L): HA 4.230 4.230 3.960 0.270 RESID 3 (L): H 7.929 7.929 6.889 1.040 RESID 4 (L): HA 4.376 4.376 4.186 0.190 RESID 4 (L): H 8.143 8.143 7.593 0.550 RESID 5 (S): HA 4.425 4.425 4.219 0.206 RESID 5 (S): H 8.205 8.205 8.697 -0.492 RESID 6 (K): HA 4.276 4.276 3.999 0.277 RESID 6 (K): H 8.284 8.284 8.071 0.213 RESID 7 (A): HA 4.274 4.274 3.986 0.288 RESID 7 (A): H 8.275 8.275 7.785 0.490 RESID 8 (Q): HA 4.276 4.276 4.226 0.050 RESID 8 (Q): H 8.350 8.350 7.822 0.528 RESID 9 (E): HA 4.315 4.315 4.021 0.294 RESID 9 (E): H 8.362 8.362 7.991 0.371 RESID 10 (K): HA 4.256 4.256 4.249 0.007 RESID 10 (K): H 8.364 8.364 7.418 0.946 RESID 11 (F): HA 4.633 4.633 4.762 -0.129 RESID 11 (F): H 8.363 8.363 8.118 0.245 N HA C CA CB H RESID 3 (L): ----- 0.270 ----- ----- ----- 1.040 RESID 4 (L): ----- 0.190 ----- ----- ----- 0.550 RESID 5 (S): ----- 0.206 ----- ----- ----- -0.492 RESID 6 (K): ----- 0.277 ----- ----- ----- 0.213 RESID 7 (A): ----- 0.288 ----- ----- ----- 0.490 RESID 8 (Q): ----- 0.050 ----- ----- ----- 0.528 RESID 9 (E): ----- 0.294 ----- ----- ----- 0.371 RESID 10 (K): ----- 0.007 ----- ----- ----- 0.946 RESID 11 (F): ----- -0.129 ----- ----- ----- 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: 0.208 ppm Count: 10 Average Difference: -0.158 +/- 0.143 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 10 Average Difference: -0.308 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.973 0.127 RESID 2 (K): H 8.017 8.017 8.828 -0.811 RESID 3 (L): HA 4.230 4.230 3.952 0.278 RESID 3 (L): H 7.929 7.929 6.898 1.031 RESID 4 (L): HA 4.376 4.376 4.169 0.207 RESID 4 (L): H 8.143 8.143 7.585 0.558 RESID 5 (S): HA 4.425 4.425 4.173 0.252 RESID 5 (S): H 8.205 8.205 8.701 -0.496 RESID 6 (K): HA 4.276 4.276 4.073 0.203 RESID 6 (K): H 8.284 8.284 7.959 0.325 RESID 7 (A): HA 4.274 4.274 4.052 0.222 RESID 7 (A): H 8.275 8.275 7.646 0.629 RESID 8 (Q): HA 4.276 4.276 4.203 0.073 RESID 8 (Q): H 8.350 8.350 7.736 0.614 RESID 9 (E): HA 4.315 4.315 4.017 0.298 RESID 9 (E): H 8.362 8.362 7.920 0.442 RESID 10 (K): HA 4.256 4.256 4.186 0.070 RESID 10 (K): H 8.364 8.364 7.549 0.815 RESID 11 (F): HA 4.633 4.633 4.780 -0.147 RESID 11 (F): H 8.363 8.363 8.126 0.237 N HA C CA CB H RESID 3 (L): ----- 0.278 ----- ----- ----- 1.031 RESID 4 (L): ----- 0.207 ----- ----- ----- 0.558 RESID 5 (S): ----- 0.252 ----- ----- ----- -0.496 RESID 6 (K): ----- 0.203 ----- ----- ----- 0.325 RESID 7 (A): ----- 0.222 ----- ----- ----- 0.629 RESID 8 (Q): ----- 0.073 ----- ----- ----- 0.614 RESID 9 (E): ----- 0.298 ----- ----- ----- 0.442 RESID 10 (K): ----- 0.070 ----- ----- ----- 0.815 RESID 11 (F): ----- -0.147 ----- ----- ----- 0.237 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 10 Average Difference: -0.158 +/- 0.134 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 10 Average Difference: -0.334 +/- 0.573 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.961 0.139 RESID 2 (K): H 8.017 8.017 8.848 -0.831 RESID 3 (L): HA 4.230 4.230 3.949 0.281 RESID 3 (L): H 7.929 7.929 6.905 1.024 RESID 4 (L): HA 4.376 4.376 4.136 0.240 RESID 4 (L): H 8.143 8.143 7.491 0.652 RESID 5 (S): HA 4.425 4.425 4.192 0.233 RESID 5 (S): H 8.205 8.205 8.697 -0.492 RESID 6 (K): HA 4.276 4.276 4.079 0.197 RESID 6 (K): H 8.284 8.284 8.092 0.192 RESID 7 (A): HA 4.274 4.274 4.000 0.274 RESID 7 (A): H 8.275 8.275 7.600 0.675 RESID 8 (Q): HA 4.276 4.276 4.154 0.122 RESID 8 (Q): H 8.350 8.350 7.670 0.680 RESID 9 (E): HA 4.315 4.315 4.013 0.302 RESID 9 (E): H 8.362 8.362 7.980 0.382 RESID 10 (K): HA 4.256 4.256 4.187 0.069 RESID 10 (K): H 8.364 8.364 7.618 0.746 RESID 11 (F): HA 4.633 4.633 4.770 -0.137 RESID 11 (F): H 8.363 8.363 8.089 0.274 N HA C CA CB H RESID 3 (L): ----- 0.281 ----- ----- ----- 1.024 RESID 4 (L): ----- 0.240 ----- ----- ----- 0.652 RESID 5 (S): ----- 0.233 ----- ----- ----- -0.492 RESID 6 (K): ----- 0.197 ----- ----- ----- 0.192 RESID 7 (A): ----- 0.274 ----- ----- ----- 0.675 RESID 8 (Q): ----- 0.122 ----- ----- ----- 0.680 RESID 9 (E): ----- 0.302 ----- ----- ----- 0.382 RESID 10 (K): ----- 0.069 ----- ----- ----- 0.746 RESID 11 (F): ----- -0.137 ----- ----- ----- 0.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 10 Average Difference: -0.172 +/- 0.133 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 10 Average Difference: -0.330 +/- 0.582 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.963 0.137 RESID 2 (K): H 8.017 8.017 8.849 -0.832 RESID 3 (L): HA 4.230 4.230 3.951 0.279 RESID 3 (L): H 7.929 7.929 6.904 1.025 RESID 4 (L): HA 4.376 4.376 4.148 0.228 RESID 4 (L): H 8.143 8.143 7.504 0.639 RESID 5 (S): HA 4.425 4.425 4.229 0.196 RESID 5 (S): H 8.205 8.205 8.673 -0.468 RESID 6 (K): HA 4.276 4.276 4.029 0.247 RESID 6 (K): H 8.284 8.284 8.106 0.178 RESID 7 (A): HA 4.274 4.274 3.999 0.275 RESID 7 (A): H 8.275 8.275 7.681 0.594 RESID 8 (Q): HA 4.276 4.276 4.125 0.151 RESID 8 (Q): H 8.350 8.350 7.818 0.532 RESID 9 (E): HA 4.315 4.315 3.978 0.337 RESID 9 (E): H 8.362 8.362 8.057 0.305 RESID 10 (K): HA 4.256 4.256 4.203 0.053 RESID 10 (K): H 8.364 8.364 7.422 0.942 RESID 11 (F): HA 4.633 4.633 4.749 -0.116 RESID 11 (F): H 8.363 8.363 8.130 0.233 N HA C CA CB H RESID 3 (L): ----- 0.279 ----- ----- ----- 1.025 RESID 4 (L): ----- 0.228 ----- ----- ----- 0.639 RESID 5 (S): ----- 0.196 ----- ----- ----- -0.468 RESID 6 (K): ----- 0.247 ----- ----- ----- 0.178 RESID 7 (A): ----- 0.275 ----- ----- ----- 0.594 RESID 8 (Q): ----- 0.151 ----- ----- ----- 0.532 RESID 9 (E): ----- 0.337 ----- ----- ----- 0.305 RESID 10 (K): ----- 0.053 ----- ----- ----- 0.942 RESID 11 (F): ----- -0.116 ----- ----- ----- 0.233 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: 10 Average Difference: -0.179 +/- 0.132 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 10 Average Difference: -0.315 +/- 0.585 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.977 0.123 RESID 2 (K): H 8.017 8.017 8.830 -0.813 RESID 3 (L): HA 4.230 4.230 3.959 0.271 RESID 3 (L): H 7.929 7.929 6.888 1.041 RESID 4 (L): HA 4.376 4.376 4.190 0.186 RESID 4 (L): H 8.143 8.143 7.672 0.471 RESID 5 (S): HA 4.425 4.425 4.228 0.197 RESID 5 (S): H 8.205 8.205 8.661 -0.456 RESID 6 (K): HA 4.276 4.276 3.991 0.285 RESID 6 (K): H 8.284 8.284 7.975 0.309 RESID 7 (A): HA 4.274 4.274 3.976 0.298 RESID 7 (A): H 8.275 8.275 7.725 0.550 RESID 8 (Q): HA 4.276 4.276 4.154 0.122 RESID 8 (Q): H 8.350 8.350 7.929 0.421 RESID 9 (E): HA 4.315 4.315 4.015 0.300 RESID 9 (E): H 8.362 8.362 7.976 0.386 RESID 10 (K): HA 4.256 4.256 4.213 0.043 RESID 10 (K): H 8.364 8.364 7.492 0.872 RESID 11 (F): HA 4.633 4.633 4.795 -0.162 RESID 11 (F): H 8.363 8.363 8.144 0.219 N HA C CA CB H RESID 3 (L): ----- 0.271 ----- ----- ----- 1.041 RESID 4 (L): ----- 0.186 ----- ----- ----- 0.471 RESID 5 (S): ----- 0.197 ----- ----- ----- -0.456 RESID 6 (K): ----- 0.285 ----- ----- ----- 0.309 RESID 7 (A): ----- 0.298 ----- ----- ----- 0.550 RESID 8 (Q): ----- 0.122 ----- ----- ----- 0.421 RESID 9 (E): ----- 0.300 ----- ----- ----- 0.386 RESID 10 (K): ----- 0.043 ----- ----- ----- 0.872 RESID 11 (F): ----- -0.162 ----- ----- ----- 0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 10 Average Difference: -0.166 +/- 0.145 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 10 Average Difference: -0.300 +/- 0.558 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.968 0.132 RESID 2 (K): H 8.017 8.017 8.824 -0.807 RESID 3 (L): HA 4.230 4.230 3.945 0.285 RESID 3 (L): H 7.929 7.929 6.879 1.050 RESID 4 (L): HA 4.376 4.376 4.128 0.248 RESID 4 (L): H 8.143 8.143 7.605 0.538 RESID 5 (S): HA 4.425 4.425 4.162 0.263 RESID 5 (S): H 8.205 8.205 8.659 -0.454 RESID 6 (K): HA 4.276 4.276 3.984 0.292 RESID 6 (K): H 8.284 8.284 7.978 0.306 RESID 7 (A): HA 4.274 4.274 3.852 0.422 RESID 7 (A): H 8.275 8.275 7.692 0.583 RESID 8 (Q): HA 4.276 4.276 3.905 0.371 RESID 8 (Q): H 8.350 8.350 7.828 0.522 RESID 9 (E): HA 4.315 4.315 4.015 0.300 RESID 9 (E): H 8.362 8.362 7.980 0.382 RESID 10 (K): HA 4.256 4.256 4.266 -0.011 RESID 10 (K): H 8.364 8.364 7.674 0.690 RESID 11 (F): HA 4.633 4.633 4.747 -0.114 RESID 11 (F): H 8.363 8.363 8.181 0.182 N HA C CA CB H RESID 3 (L): ----- 0.285 ----- ----- ----- 1.050 RESID 4 (L): ----- 0.248 ----- ----- ----- 0.538 RESID 5 (S): ----- 0.263 ----- ----- ----- -0.454 RESID 6 (K): ----- 0.292 ----- ----- ----- 0.306 RESID 7 (A): ----- 0.422 ----- ----- ----- 0.583 RESID 8 (Q): ----- 0.371 ----- ----- ----- 0.522 RESID 9 (E): ----- 0.300 ----- ----- ----- 0.382 RESID 10 (K): ----- -0.011 ----- ----- ----- 0.690 RESID 11 (F): ----- -0.114 ----- ----- ----- 0.182 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 10 Average Difference: -0.219 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 10 Average Difference: -0.299 +/- 0.549 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.954 0.146 RESID 2 (K): H 8.017 8.017 8.843 -0.826 RESID 3 (L): HA 4.230 4.230 3.935 0.295 RESID 3 (L): H 7.929 7.929 6.893 1.036 RESID 4 (L): HA 4.376 4.376 4.093 0.283 RESID 4 (L): H 8.143 8.143 7.565 0.578 RESID 5 (S): HA 4.425 4.425 4.148 0.277 RESID 5 (S): H 8.205 8.205 8.697 -0.492 RESID 6 (K): HA 4.276 4.276 3.997 0.279 RESID 6 (K): H 8.284 8.284 8.060 0.224 RESID 7 (A): HA 4.274 4.274 3.870 0.404 RESID 7 (A): H 8.275 8.275 7.484 0.791 RESID 8 (Q): HA 4.276 4.276 3.932 0.344 RESID 8 (Q): H 8.350 8.350 7.518 0.832 RESID 9 (E): HA 4.315 4.315 3.969 0.346 RESID 9 (E): H 8.362 8.362 7.998 0.364 RESID 10 (K): HA 4.256 4.256 4.268 -0.012 RESID 10 (K): H 8.364 8.364 7.630 0.734 RESID 11 (F): HA 4.633 4.633 4.718 -0.085 RESID 11 (F): H 8.363 8.363 8.279 0.084 N HA C CA CB H RESID 3 (L): ----- 0.295 ----- ----- ----- 1.036 RESID 4 (L): ----- 0.283 ----- ----- ----- 0.578 RESID 5 (S): ----- 0.277 ----- ----- ----- -0.492 RESID 6 (K): ----- 0.279 ----- ----- ----- 0.224 RESID 7 (A): ----- 0.404 ----- ----- ----- 0.791 RESID 8 (Q): ----- 0.344 ----- ----- ----- 0.832 RESID 9 (E): ----- 0.346 ----- ----- ----- 0.364 RESID 10 (K): ----- -0.012 ----- ----- ----- 0.734 RESID 11 (F): ----- -0.085 ----- ----- ----- 0.084 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 10 Average Difference: -0.228 +/- 0.161 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 10 Average Difference: -0.333 +/- 0.603 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.980 0.120 RESID 2 (K): H 8.017 8.017 8.832 -0.815 RESID 3 (L): HA 4.230 4.230 3.960 0.270 RESID 3 (L): H 7.929 7.929 6.891 1.038 RESID 4 (L): HA 4.376 4.376 4.190 0.186 RESID 4 (L): H 8.143 8.143 7.572 0.571 RESID 5 (S): HA 4.425 4.425 4.219 0.206 RESID 5 (S): H 8.205 8.205 8.668 -0.463 RESID 6 (K): HA 4.276 4.276 4.031 0.245 RESID 6 (K): H 8.284 8.284 8.008 0.276 RESID 7 (A): HA 4.274 4.274 3.989 0.285 RESID 7 (A): H 8.275 8.275 7.689 0.586 RESID 8 (Q): HA 4.276 4.276 4.317 -0.041 RESID 8 (Q): H 8.350 8.350 7.810 0.540 RESID 9 (E): HA 4.315 4.315 4.031 0.284 RESID 9 (E): H 8.362 8.362 8.103 0.259 RESID 10 (K): HA 4.256 4.256 4.234 0.022 RESID 10 (K): H 8.364 8.364 7.462 0.902 RESID 11 (F): HA 4.633 4.633 4.758 -0.125 RESID 11 (F): H 8.363 8.363 8.168 0.195 N HA C CA CB H RESID 3 (L): ----- 0.270 ----- ----- ----- 1.038 RESID 4 (L): ----- 0.186 ----- ----- ----- 0.571 RESID 5 (S): ----- 0.206 ----- ----- ----- -0.463 RESID 6 (K): ----- 0.245 ----- ----- ----- 0.276 RESID 7 (A): ----- 0.285 ----- ----- ----- 0.586 RESID 8 (Q): ----- -0.041 ----- ----- ----- 0.540 RESID 9 (E): ----- 0.284 ----- ----- ----- 0.259 RESID 10 (K): ----- 0.022 ----- ----- ----- 0.902 RESID 11 (F): ----- -0.125 ----- ----- ----- 0.195 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 10 Average Difference: -0.145 +/- 0.146 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 10 Average Difference: -0.309 +/- 0.573 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.100 4.100 3.965 0.135 RESID 2 (K): H 8.017 8.017 8.850 -0.833 RESID 3 (L): HA 4.230 4.230 3.961 0.269 RESID 3 (L): H 7.929 7.929 6.920 1.009 RESID 4 (L): HA 4.376 4.376 4.105 0.271 RESID 4 (L): H 8.143 8.143 7.640 0.503 RESID 5 (S): HA 4.425 4.425 4.186 0.239 RESID 5 (S): H 8.205 8.205 8.694 -0.489 RESID 6 (K): HA 4.276 4.276 3.975 0.301 RESID 6 (K): H 8.284 8.284 8.054 0.230 RESID 7 (A): HA 4.274 4.274 3.993 0.281 RESID 7 (A): H 8.275 8.275 7.560 0.715 RESID 8 (Q): HA 4.276 4.276 4.229 0.047 RESID 8 (Q): H 8.350 8.350 7.802 0.548 RESID 9 (E): HA 4.315 4.315 4.024 0.291 RESID 9 (E): H 8.362 8.362 8.053 0.309 RESID 10 (K): HA 4.256 4.256 4.186 0.070 RESID 10 (K): H 8.364 8.364 7.514 0.850 RESID 11 (F): HA 4.633 4.633 4.771 -0.138 RESID 11 (F): H 8.363 8.363 8.115 0.248 N HA C CA CB H RESID 3 (L): ----- 0.269 ----- ----- ----- 1.009 RESID 4 (L): ----- 0.271 ----- ----- ----- 0.503 RESID 5 (S): ----- 0.239 ----- ----- ----- -0.489 RESID 6 (K): ----- 0.301 ----- ----- ----- 0.230 RESID 7 (A): ----- 0.281 ----- ----- ----- 0.715 RESID 8 (Q): ----- 0.047 ----- ----- ----- 0.548 RESID 9 (E): ----- 0.291 ----- ----- ----- 0.309 RESID 10 (K): ----- 0.070 ----- ----- ----- 0.850 RESID 11 (F): ----- -0.138 ----- ----- ----- 0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 10 Average Difference: -0.177 +/- 0.145 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 10 Average Difference: -0.309 +/- 0.577 ppm