For BMRB entry 25898: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.169 0.172 RESID 2 (L): H 8.923 8.923 8.220 0.703 RESID 3 (L): HA 4.162 4.162 4.059 0.103 RESID 3 (L): H 7.833 7.833 7.987 -0.154 RESID 4 (S): HA 4.209 4.209 4.447 -0.238 RESID 4 (S): H 7.825 7.825 7.838 -0.013 RESID 5 (L): HA 4.275 4.275 4.453 -0.178 RESID 5 (L): H 7.650 7.650 7.506 0.144 RESID 6 (I): HA 3.740 3.740 3.636 0.104 RESID 6 (I): H 8.328 8.328 7.692 0.636 RESID 7 (R): HA 4.019 4.019 3.965 0.054 RESID 7 (R): H 8.274 8.274 8.472 -0.198 RESID 8 (K): HA 4.115 4.115 4.410 -0.295 RESID 8 (K): H 7.816 7.816 7.694 0.122 RESID 9 (L): HA 4.214 4.214 4.284 -0.070 RESID 9 (L): H 8.362 8.362 7.841 0.521 RESID 10 (I): HA 4.130 4.130 4.552 -0.422 RESID 10 (I): H 8.391 8.391 7.381 1.010 N HA C CA CB H RESID 3 (L): ----- 0.103 ----- ----- ----- -0.154 RESID 4 (S): ----- -0.238 ----- ----- ----- -0.013 RESID 5 (L): ----- -0.178 ----- ----- ----- 0.144 RESID 6 (I): ----- 0.104 ----- ----- ----- 0.636 RESID 7 (R): ----- 0.054 ----- ----- ----- -0.198 RESID 8 (K): ----- -0.295 ----- ----- ----- 0.122 RESID 9 (L): ----- -0.070 ----- ----- ----- 0.521 RESID 10 (I): ----- -0.422 ----- ----- ----- 1.010 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: 9 Average Difference: 0.086 +/- 0.208 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: 0.504 ppm Count: 9 Average Difference: -0.308 +/- 0.424 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.244 0.097 RESID 2 (L): H 8.923 8.923 8.357 0.566 RESID 3 (L): HA 4.162 4.162 3.946 0.216 RESID 3 (L): H 7.833 7.833 8.242 -0.409 RESID 4 (S): HA 4.209 4.209 4.207 0.002 RESID 4 (S): H 7.825 7.825 7.687 0.138 RESID 5 (L): HA 4.275 4.275 4.242 0.033 RESID 5 (L): H 7.650 7.650 7.767 -0.117 RESID 6 (I): HA 3.740 3.740 3.588 0.152 RESID 6 (I): H 8.328 8.328 7.429 0.899 RESID 7 (R): HA 4.019 4.019 3.921 0.098 RESID 7 (R): H 8.274 8.274 7.734 0.540 RESID 8 (K): HA 4.115 4.115 4.174 -0.059 RESID 8 (K): H 7.816 7.816 7.621 0.195 RESID 9 (L): HA 4.214 4.214 4.351 -0.137 RESID 9 (L): H 8.362 8.362 7.825 0.537 RESID 10 (I): HA 4.130 4.130 4.300 -0.170 RESID 10 (I): H 8.391 8.391 8.090 0.301 N HA C CA CB H RESID 3 (L): ----- 0.216 ----- ----- ----- -0.409 RESID 4 (S): ----- 0.002 ----- ----- ----- 0.138 RESID 5 (L): ----- 0.033 ----- ----- ----- -0.117 RESID 6 (I): ----- 0.152 ----- ----- ----- 0.899 RESID 7 (R): ----- 0.098 ----- ----- ----- 0.540 RESID 8 (K): ----- -0.059 ----- ----- ----- 0.195 RESID 9 (L): ----- -0.137 ----- ----- ----- 0.537 RESID 10 (I): ----- -0.170 ----- ----- ----- 0.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 9 Average Difference: -0.026 +/- 0.130 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: 0.476 ppm Count: 9 Average Difference: -0.294 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.095 0.246 RESID 2 (L): H 8.923 8.923 8.483 0.440 RESID 3 (L): HA 4.162 4.162 4.059 0.103 RESID 3 (L): H 7.833 7.833 7.966 -0.133 RESID 4 (S): HA 4.209 4.209 4.396 -0.187 RESID 4 (S): H 7.825 7.825 8.009 -0.184 RESID 5 (L): HA 4.275 4.275 4.301 -0.026 RESID 5 (L): H 7.650 7.650 7.393 0.257 RESID 6 (I): HA 3.740 3.740 3.717 0.023 RESID 6 (I): H 8.328 8.328 7.765 0.563 RESID 7 (R): HA 4.019 4.019 4.045 -0.026 RESID 7 (R): H 8.274 8.274 8.418 -0.144 RESID 8 (K): HA 4.115 4.115 4.225 -0.110 RESID 8 (K): H 7.816 7.816 7.564 0.252 RESID 9 (L): HA 4.214 4.214 4.425 -0.211 RESID 9 (L): H 8.362 8.362 7.703 0.659 RESID 10 (I): HA 4.130 4.130 4.421 -0.291 RESID 10 (I): H 8.391 8.391 7.721 0.670 N HA C CA CB H RESID 3 (L): ----- 0.103 ----- ----- ----- -0.133 RESID 4 (S): ----- -0.187 ----- ----- ----- -0.184 RESID 5 (L): ----- -0.026 ----- ----- ----- 0.257 RESID 6 (I): ----- 0.023 ----- ----- ----- 0.563 RESID 7 (R): ----- -0.026 ----- ----- ----- -0.144 RESID 8 (K): ----- -0.110 ----- ----- ----- 0.252 RESID 9 (L): ----- -0.211 ----- ----- ----- 0.659 RESID 10 (I): ----- -0.291 ----- ----- ----- 0.670 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 9 Average Difference: 0.053 +/- 0.167 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: 0.421 ppm Count: 9 Average Difference: -0.264 +/- 0.348 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.146 0.195 RESID 2 (L): H 8.923 8.923 8.258 0.665 RESID 3 (L): HA 4.162 4.162 4.118 0.044 RESID 3 (L): H 7.833 7.833 8.038 -0.205 RESID 4 (S): HA 4.209 4.209 4.452 -0.243 RESID 4 (S): H 7.825 7.825 7.926 -0.101 RESID 5 (L): HA 4.275 4.275 4.441 -0.166 RESID 5 (L): H 7.650 7.650 7.448 0.202 RESID 6 (I): HA 3.740 3.740 3.677 0.063 RESID 6 (I): H 8.328 8.328 7.648 0.680 RESID 7 (R): HA 4.019 4.019 4.022 -0.003 RESID 7 (R): H 8.274 8.274 8.394 -0.120 RESID 8 (K): HA 4.115 4.115 4.228 -0.113 RESID 8 (K): H 7.816 7.816 7.760 0.056 RESID 9 (L): HA 4.214 4.214 4.446 -0.232 RESID 9 (L): H 8.362 8.362 7.846 0.516 RESID 10 (I): HA 4.130 4.130 4.365 -0.235 RESID 10 (I): H 8.391 8.391 7.708 0.683 N HA C CA CB H RESID 3 (L): ----- 0.044 ----- ----- ----- -0.205 RESID 4 (S): ----- -0.243 ----- ----- ----- -0.101 RESID 5 (L): ----- -0.166 ----- ----- ----- 0.202 RESID 6 (I): ----- 0.063 ----- ----- ----- 0.680 RESID 7 (R): ----- -0.003 ----- ----- ----- -0.120 RESID 8 (K): ----- -0.113 ----- ----- ----- 0.056 RESID 9 (L): ----- -0.232 ----- ----- ----- 0.516 RESID 10 (I): ----- -0.235 ----- ----- ----- 0.683 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 9 Average Difference: 0.077 +/- 0.158 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: 0.441 ppm Count: 9 Average Difference: -0.264 +/- 0.374 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.120 0.221 RESID 2 (L): H 8.923 8.923 8.306 0.617 RESID 3 (L): HA 4.162 4.162 4.108 0.054 RESID 3 (L): H 7.833 7.833 8.045 -0.212 RESID 4 (S): HA 4.209 4.209 4.438 -0.229 RESID 4 (S): H 7.825 7.825 7.960 -0.135 RESID 5 (L): HA 4.275 4.275 4.514 -0.239 RESID 5 (L): H 7.650 7.650 7.509 0.141 RESID 6 (I): HA 3.740 3.740 3.684 0.056 RESID 6 (I): H 8.328 8.328 7.592 0.736 RESID 7 (R): HA 4.019 4.019 4.053 -0.034 RESID 7 (R): H 8.274 8.274 8.491 -0.217 RESID 8 (K): HA 4.115 4.115 4.273 -0.158 RESID 8 (K): H 7.816 7.816 7.646 0.170 RESID 9 (L): HA 4.214 4.214 4.230 -0.016 RESID 9 (L): H 8.362 8.362 7.660 0.702 RESID 10 (I): HA 4.130 4.130 4.547 -0.417 RESID 10 (I): H 8.391 8.391 7.506 0.885 N HA C CA CB H RESID 3 (L): ----- 0.054 ----- ----- ----- -0.212 RESID 4 (S): ----- -0.229 ----- ----- ----- -0.135 RESID 5 (L): ----- -0.239 ----- ----- ----- 0.141 RESID 6 (I): ----- 0.056 ----- ----- ----- 0.736 RESID 7 (R): ----- -0.034 ----- ----- ----- -0.217 RESID 8 (K): ----- -0.158 ----- ----- ----- 0.170 RESID 9 (L): ----- -0.016 ----- ----- ----- 0.702 RESID 10 (I): ----- -0.417 ----- ----- ----- 0.885 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: 9 Average Difference: 0.085 +/- 0.194 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: 0.512 ppm Count: 9 Average Difference: -0.299 +/- 0.441 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.506 -0.165 RESID 2 (L): H 8.923 8.923 8.526 0.397 RESID 3 (L): HA 4.162 4.162 4.073 0.089 RESID 3 (L): H 7.833 7.833 8.095 -0.262 RESID 4 (S): HA 4.209 4.209 4.277 -0.068 RESID 4 (S): H 7.825 7.825 8.229 -0.404 RESID 5 (L): HA 4.275 4.275 4.451 -0.176 RESID 5 (L): H 7.650 7.650 7.510 0.140 RESID 6 (I): HA 3.740 3.740 3.641 0.099 RESID 6 (I): H 8.328 8.328 7.803 0.525 RESID 7 (R): HA 4.019 4.019 3.945 0.074 RESID 7 (R): H 8.274 8.274 7.776 0.498 RESID 8 (K): HA 4.115 4.115 4.276 -0.161 RESID 8 (K): H 7.816 7.816 7.445 0.371 RESID 9 (L): HA 4.214 4.214 4.315 -0.101 RESID 9 (L): H 8.362 8.362 7.959 0.403 RESID 10 (I): HA 4.130 4.130 4.346 -0.216 RESID 10 (I): H 8.391 8.391 7.785 0.606 N HA C CA CB H RESID 3 (L): ----- 0.089 ----- ----- ----- -0.262 RESID 4 (S): ----- -0.068 ----- ----- ----- -0.404 RESID 5 (L): ----- -0.176 ----- ----- ----- 0.140 RESID 6 (I): ----- 0.099 ----- ----- ----- 0.525 RESID 7 (R): ----- 0.074 ----- ----- ----- 0.498 RESID 8 (K): ----- -0.161 ----- ----- ----- 0.371 RESID 9 (L): ----- -0.101 ----- ----- ----- 0.403 RESID 10 (I): ----- -0.216 ----- ----- ----- 0.606 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 9 Average Difference: 0.069 +/- 0.125 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: 0.422 ppm Count: 9 Average Difference: -0.253 +/- 0.358 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.064 0.277 RESID 2 (L): H 8.923 8.923 8.674 0.249 RESID 3 (L): HA 4.162 4.162 4.519 -0.357 RESID 3 (L): H 7.833 7.833 7.950 -0.117 RESID 4 (S): HA 4.209 4.209 4.374 -0.165 RESID 4 (S): H 7.825 7.825 8.333 -0.508 RESID 5 (L): HA 4.275 4.275 4.327 -0.052 RESID 5 (L): H 7.650 7.650 7.508 0.142 RESID 6 (I): HA 3.740 3.740 3.685 0.055 RESID 6 (I): H 8.328 8.328 7.547 0.781 RESID 7 (R): HA 4.019 4.019 3.949 0.071 RESID 7 (R): H 8.274 8.274 7.708 0.566 RESID 8 (K): HA 4.115 4.115 4.271 -0.156 RESID 8 (K): H 7.816 7.816 7.611 0.205 RESID 9 (L): HA 4.214 4.214 4.389 -0.175 RESID 9 (L): H 8.362 8.362 7.861 0.501 RESID 10 (I): HA 4.130 4.130 4.217 -0.087 RESID 10 (I): H 8.391 8.391 8.146 0.245 N HA C CA CB H RESID 3 (L): ----- -0.357 ----- ----- ----- -0.117 RESID 4 (S): ----- -0.165 ----- ----- ----- -0.508 RESID 5 (L): ----- -0.052 ----- ----- ----- 0.142 RESID 6 (I): ----- 0.055 ----- ----- ----- 0.781 RESID 7 (R): ----- 0.071 ----- ----- ----- 0.566 RESID 8 (K): ----- -0.156 ----- ----- ----- 0.205 RESID 9 (L): ----- -0.175 ----- ----- ----- 0.501 RESID 10 (I): ----- -0.087 ----- ----- ----- 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: 0.184 ppm Count: 9 Average Difference: 0.065 +/- 0.183 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: 0.426 ppm Count: 9 Average Difference: -0.229 +/- 0.381 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.609 -0.268 RESID 2 (L): H 8.923 8.923 8.329 0.594 RESID 3 (L): HA 4.162 4.162 4.277 -0.115 RESID 3 (L): H 7.833 7.833 8.122 -0.289 RESID 4 (S): HA 4.209 4.209 4.457 -0.248 RESID 4 (S): H 7.825 7.825 7.866 -0.041 RESID 5 (L): HA 4.275 4.275 4.378 -0.103 RESID 5 (L): H 7.650 7.650 7.589 0.061 RESID 6 (I): HA 3.740 3.740 3.660 0.080 RESID 6 (I): H 8.328 8.328 7.491 0.837 RESID 7 (R): HA 4.019 4.019 4.023 -0.004 RESID 7 (R): H 8.274 8.274 8.514 -0.240 RESID 8 (K): HA 4.115 4.115 4.194 -0.079 RESID 8 (K): H 7.816 7.816 7.584 0.232 RESID 9 (L): HA 4.214 4.214 4.239 -0.025 RESID 9 (L): H 8.362 8.362 7.439 0.923 RESID 10 (I): HA 4.130 4.130 4.155 -0.025 RESID 10 (I): H 8.391 8.391 7.847 0.544 N HA C CA CB H RESID 3 (L): ----- -0.115 ----- ----- ----- -0.289 RESID 4 (S): ----- -0.248 ----- ----- ----- -0.041 RESID 5 (L): ----- -0.103 ----- ----- ----- 0.061 RESID 6 (I): ----- 0.080 ----- ----- ----- 0.837 RESID 7 (R): ----- -0.004 ----- ----- ----- -0.240 RESID 8 (K): ----- -0.079 ----- ----- ----- 0.232 RESID 9 (L): ----- -0.025 ----- ----- ----- 0.923 RESID 10 (I): ----- -0.025 ----- ----- ----- 0.544 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 9 Average Difference: 0.088 +/- 0.113 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: 0.517 ppm Count: 9 Average Difference: -0.291 +/- 0.453 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.603 -0.262 RESID 2 (L): H 8.923 8.923 8.708 0.215 RESID 3 (L): HA 4.162 4.162 4.324 -0.162 RESID 3 (L): H 7.833 7.833 8.327 -0.494 RESID 4 (S): HA 4.209 4.209 4.380 -0.171 RESID 4 (S): H 7.825 7.825 8.254 -0.429 RESID 5 (L): HA 4.275 4.275 4.480 -0.205 RESID 5 (L): H 7.650 7.650 7.489 0.161 RESID 6 (I): HA 3.740 3.740 3.695 0.045 RESID 6 (I): H 8.328 8.328 7.637 0.691 RESID 7 (R): HA 4.019 4.019 4.096 -0.077 RESID 7 (R): H 8.274 8.274 7.765 0.509 RESID 8 (K): HA 4.115 4.115 4.167 -0.052 RESID 8 (K): H 7.816 7.816 7.598 0.218 RESID 9 (L): HA 4.214 4.214 4.211 0.003 RESID 9 (L): H 8.362 8.362 7.399 0.963 RESID 10 (I): HA 4.130 4.130 4.113 0.017 RESID 10 (I): H 8.391 8.391 7.734 0.657 N HA C CA CB H RESID 3 (L): ----- -0.162 ----- ----- ----- -0.494 RESID 4 (S): ----- -0.171 ----- ----- ----- -0.429 RESID 5 (L): ----- -0.205 ----- ----- ----- 0.161 RESID 6 (I): ----- 0.045 ----- ----- ----- 0.691 RESID 7 (R): ----- -0.077 ----- ----- ----- 0.509 RESID 8 (K): ----- -0.052 ----- ----- ----- 0.218 RESID 9 (L): ----- 0.003 ----- ----- ----- 0.963 RESID 10 (I): ----- 0.017 ----- ----- ----- 0.657 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 9 Average Difference: 0.096 +/- 0.109 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: 0.542 ppm Count: 9 Average Difference: -0.277 +/- 0.494 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.425 -0.084 RESID 2 (L): H 8.923 8.923 8.637 0.286 RESID 3 (L): HA 4.162 4.162 3.968 0.194 RESID 3 (L): H 7.833 7.833 8.293 -0.460 RESID 4 (S): HA 4.209 4.209 4.275 -0.066 RESID 4 (S): H 7.825 7.825 7.812 0.013 RESID 5 (L): HA 4.275 4.275 4.477 -0.202 RESID 5 (L): H 7.650 7.650 7.681 -0.031 RESID 6 (I): HA 3.740 3.740 3.810 -0.070 RESID 6 (I): H 8.328 8.328 7.923 0.405 RESID 7 (R): HA 4.019 4.019 4.036 -0.017 RESID 7 (R): H 8.274 8.274 7.744 0.530 RESID 8 (K): HA 4.115 4.115 4.444 -0.329 RESID 8 (K): H 7.816 7.816 7.417 0.399 RESID 9 (L): HA 4.214 4.214 4.237 -0.023 RESID 9 (L): H 8.362 8.362 7.560 0.802 RESID 10 (I): HA 4.130 4.130 4.451 -0.321 RESID 10 (I): H 8.391 8.391 7.705 0.686 N HA C CA CB H RESID 3 (L): ----- 0.194 ----- ----- ----- -0.460 RESID 4 (S): ----- -0.066 ----- ----- ----- 0.013 RESID 5 (L): ----- -0.202 ----- ----- ----- -0.031 RESID 6 (I): ----- -0.070 ----- ----- ----- 0.405 RESID 7 (R): ----- -0.017 ----- ----- ----- 0.530 RESID 8 (K): ----- -0.329 ----- ----- ----- 0.399 RESID 9 (L): ----- -0.023 ----- ----- ----- 0.802 RESID 10 (I): ----- -0.321 ----- ----- ----- 0.686 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 9 Average Difference: 0.102 +/- 0.163 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: 0.473 ppm Count: 9 Average Difference: -0.292 +/- 0.394 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.505 -0.164 RESID 2 (L): H 8.923 8.923 8.500 0.423 RESID 3 (L): HA 4.162 4.162 4.175 -0.013 RESID 3 (L): H 7.833 7.833 8.126 -0.293 RESID 4 (S): HA 4.209 4.209 4.305 -0.096 RESID 4 (S): H 7.825 7.825 8.035 -0.210 RESID 5 (L): HA 4.275 4.275 4.476 -0.201 RESID 5 (L): H 7.650 7.650 7.466 0.183 RESID 6 (I): HA 3.740 3.740 3.681 0.059 RESID 6 (I): H 8.328 8.328 7.876 0.452 RESID 7 (R): HA 4.019 4.019 4.051 -0.032 RESID 7 (R): H 8.274 8.274 7.854 0.420 RESID 8 (K): HA 4.115 4.115 4.245 -0.130 RESID 8 (K): H 7.816 7.816 7.714 0.102 RESID 9 (L): HA 4.214 4.214 4.238 -0.024 RESID 9 (L): H 8.362 8.362 7.690 0.672 RESID 10 (I): HA 4.130 4.130 4.467 -0.337 RESID 10 (I): H 8.391 8.391 7.694 0.697 N HA C CA CB H RESID 3 (L): ----- -0.013 ----- ----- ----- -0.293 RESID 4 (S): ----- -0.096 ----- ----- ----- -0.210 RESID 5 (L): ----- -0.201 ----- ----- ----- 0.183 RESID 6 (I): ----- 0.059 ----- ----- ----- 0.452 RESID 7 (R): ----- -0.032 ----- ----- ----- 0.420 RESID 8 (K): ----- -0.130 ----- ----- ----- 0.102 RESID 9 (L): ----- -0.024 ----- ----- ----- 0.672 RESID 10 (I): ----- -0.337 ----- ----- ----- 0.697 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 9 Average Difference: 0.104 +/- 0.120 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: 0.431 ppm Count: 9 Average Difference: -0.272 +/- 0.354 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.605 -0.264 RESID 2 (L): H 8.923 8.923 8.715 0.208 RESID 3 (L): HA 4.162 4.162 4.172 -0.010 RESID 3 (L): H 7.833 7.833 8.138 -0.305 RESID 4 (S): HA 4.209 4.209 4.602 -0.393 RESID 4 (S): H 7.825 7.825 7.861 -0.036 RESID 5 (L): HA 4.275 4.275 4.470 -0.195 RESID 5 (L): H 7.650 7.650 7.672 -0.022 RESID 6 (I): HA 3.740 3.740 3.637 0.103 RESID 6 (I): H 8.328 8.328 8.155 0.173 RESID 7 (R): HA 4.019 4.019 4.006 0.013 RESID 7 (R): H 8.274 8.274 8.253 0.021 RESID 8 (K): HA 4.115 4.115 4.408 -0.293 RESID 8 (K): H 7.816 7.816 7.508 0.308 RESID 9 (L): HA 4.214 4.214 4.255 -0.041 RESID 9 (L): H 8.362 8.362 7.469 0.893 RESID 10 (I): HA 4.130 4.130 4.433 -0.303 RESID 10 (I): H 8.391 8.391 7.609 0.782 N HA C CA CB H RESID 3 (L): ----- -0.010 ----- ----- ----- -0.305 RESID 4 (S): ----- -0.393 ----- ----- ----- -0.036 RESID 5 (L): ----- -0.195 ----- ----- ----- -0.022 RESID 6 (I): ----- 0.103 ----- ----- ----- 0.173 RESID 7 (R): ----- 0.013 ----- ----- ----- 0.021 RESID 8 (K): ----- -0.293 ----- ----- ----- 0.308 RESID 9 (L): ----- -0.041 ----- ----- ----- 0.893 RESID 10 (I): ----- -0.303 ----- ----- ----- 0.782 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: 9 Average Difference: 0.154 +/- 0.173 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: 0.431 ppm Count: 9 Average Difference: -0.225 +/- 0.390 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.124 0.217 RESID 2 (L): H 8.923 8.923 8.464 0.459 RESID 3 (L): HA 4.162 4.162 4.529 -0.367 RESID 3 (L): H 7.833 7.833 7.883 -0.050 RESID 4 (S): HA 4.209 4.209 4.335 -0.126 RESID 4 (S): H 7.825 7.825 8.152 -0.327 RESID 5 (L): HA 4.275 4.275 4.318 -0.043 RESID 5 (L): H 7.650 7.650 7.543 0.107 RESID 6 (I): HA 3.740 3.740 3.721 0.019 RESID 6 (I): H 8.328 8.328 8.081 0.247 RESID 7 (R): HA 4.019 4.019 4.077 -0.058 RESID 7 (R): H 8.274 8.274 7.742 0.532 RESID 8 (K): HA 4.115 4.115 4.237 -0.122 RESID 8 (K): H 7.816 7.816 7.596 0.220 RESID 9 (L): HA 4.214 4.214 4.329 -0.115 RESID 9 (L): H 8.362 8.362 7.714 0.648 RESID 10 (I): HA 4.130 4.130 4.228 -0.098 RESID 10 (I): H 8.391 8.391 7.653 0.738 N HA C CA CB H RESID 3 (L): ----- -0.367 ----- ----- ----- -0.050 RESID 4 (S): ----- -0.126 ----- ----- ----- -0.327 RESID 5 (L): ----- -0.043 ----- ----- ----- 0.107 RESID 6 (I): ----- 0.019 ----- ----- ----- 0.247 RESID 7 (R): ----- -0.058 ----- ----- ----- 0.532 RESID 8 (K): ----- -0.122 ----- ----- ----- 0.220 RESID 9 (L): ----- -0.115 ----- ----- ----- 0.648 RESID 10 (I): ----- -0.098 ----- ----- ----- 0.738 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 9 Average Difference: 0.077 +/- 0.153 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: 0.433 ppm Count: 9 Average Difference: -0.286 +/- 0.345 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.137 0.204 RESID 2 (L): H 8.923 8.923 8.222 0.701 RESID 3 (L): HA 4.162 4.162 3.969 0.193 RESID 3 (L): H 7.833 7.833 8.061 -0.228 RESID 4 (S): HA 4.209 4.209 4.136 0.073 RESID 4 (S): H 7.825 7.825 7.728 0.097 RESID 5 (L): HA 4.275 4.275 4.286 -0.011 RESID 5 (L): H 7.650 7.650 7.711 -0.061 RESID 6 (I): HA 3.740 3.740 3.742 -0.002 RESID 6 (I): H 8.328 8.328 7.571 0.757 RESID 7 (R): HA 4.019 4.019 4.033 -0.014 RESID 7 (R): H 8.274 8.274 8.350 -0.076 RESID 8 (K): HA 4.115 4.115 4.248 -0.133 RESID 8 (K): H 7.816 7.816 7.786 0.030 RESID 9 (L): HA 4.214 4.214 4.233 -0.019 RESID 9 (L): H 8.362 8.362 7.768 0.594 RESID 10 (I): HA 4.130 4.130 4.464 -0.334 RESID 10 (I): H 8.391 8.391 7.650 0.741 N HA C CA CB H RESID 3 (L): ----- 0.193 ----- ----- ----- -0.228 RESID 4 (S): ----- 0.073 ----- ----- ----- 0.097 RESID 5 (L): ----- -0.011 ----- ----- ----- -0.061 RESID 6 (I): ----- -0.002 ----- ----- ----- 0.757 RESID 7 (R): ----- -0.014 ----- ----- ----- -0.076 RESID 8 (K): ----- -0.133 ----- ----- ----- 0.030 RESID 9 (L): ----- -0.019 ----- ----- ----- 0.594 RESID 10 (I): ----- -0.334 ----- ----- ----- 0.741 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 9 Average Difference: 0.005 +/- 0.163 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: 0.476 ppm Count: 9 Average Difference: -0.284 +/- 0.405 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.588 -0.247 RESID 2 (L): H 8.923 8.923 8.571 0.352 RESID 3 (L): HA 4.162 4.162 4.162 0.000 RESID 3 (L): H 7.833 7.833 8.153 -0.320 RESID 4 (S): HA 4.209 4.209 4.556 -0.347 RESID 4 (S): H 7.825 7.825 7.915 -0.090 RESID 5 (L): HA 4.275 4.275 4.531 -0.256 RESID 5 (L): H 7.650 7.650 7.622 0.028 RESID 6 (I): HA 3.740 3.740 3.672 0.068 RESID 6 (I): H 8.328 8.328 8.116 0.212 RESID 7 (R): HA 4.019 4.019 4.023 -0.004 RESID 7 (R): H 8.274 8.274 8.253 0.021 RESID 8 (K): HA 4.115 4.115 4.252 -0.137 RESID 8 (K): H 7.816 7.816 7.500 0.316 RESID 9 (L): HA 4.214 4.214 4.251 -0.037 RESID 9 (L): H 8.362 8.362 7.548 0.814 RESID 10 (I): HA 4.130 4.130 4.419 -0.289 RESID 10 (I): H 8.391 8.391 7.717 0.674 N HA C CA CB H RESID 3 (L): ----- 0.000 ----- ----- ----- -0.320 RESID 4 (S): ----- -0.347 ----- ----- ----- -0.090 RESID 5 (L): ----- -0.256 ----- ----- ----- 0.028 RESID 6 (I): ----- 0.068 ----- ----- ----- 0.212 RESID 7 (R): ----- -0.004 ----- ----- ----- 0.021 RESID 8 (K): ----- -0.137 ----- ----- ----- 0.316 RESID 9 (L): ----- -0.037 ----- ----- ----- 0.814 RESID 10 (I): ----- -0.289 ----- ----- ----- 0.674 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 9 Average Difference: 0.139 +/- 0.151 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: 0.408 ppm Count: 9 Average Difference: -0.223 +/- 0.362 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.216 0.125 RESID 2 (L): H 8.923 8.923 8.303 0.620 RESID 3 (L): HA 4.162 4.162 3.942 0.220 RESID 3 (L): H 7.833 7.833 8.230 -0.397 RESID 4 (S): HA 4.209 4.209 4.249 -0.040 RESID 4 (S): H 7.825 7.825 7.819 0.006 RESID 5 (L): HA 4.275 4.275 4.389 -0.114 RESID 5 (L): H 7.650 7.650 7.522 0.128 RESID 6 (I): HA 3.740 3.740 3.638 0.102 RESID 6 (I): H 8.328 8.328 7.474 0.854 RESID 7 (R): HA 4.019 4.019 3.912 0.107 RESID 7 (R): H 8.274 8.274 7.849 0.425 RESID 8 (K): HA 4.115 4.115 4.222 -0.107 RESID 8 (K): H 7.816 7.816 7.562 0.254 RESID 9 (L): HA 4.214 4.214 4.392 -0.178 RESID 9 (L): H 8.362 8.362 7.984 0.378 RESID 10 (I): HA 4.130 4.130 4.485 -0.355 RESID 10 (I): H 8.391 8.391 7.556 0.835 N HA C CA CB H RESID 3 (L): ----- 0.220 ----- ----- ----- -0.397 RESID 4 (S): ----- -0.040 ----- ----- ----- 0.006 RESID 5 (L): ----- -0.114 ----- ----- ----- 0.128 RESID 6 (I): ----- 0.102 ----- ----- ----- 0.854 RESID 7 (R): ----- 0.107 ----- ----- ----- 0.425 RESID 8 (K): ----- -0.107 ----- ----- ----- 0.254 RESID 9 (L): ----- -0.178 ----- ----- ----- 0.378 RESID 10 (I): ----- -0.355 ----- ----- ----- 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: 0.173 ppm Count: 9 Average Difference: 0.027 +/- 0.181 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: 0.513 ppm Count: 9 Average Difference: -0.345 +/- 0.403 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.238 0.103 RESID 2 (L): H 8.923 8.923 8.146 0.777 RESID 3 (L): HA 4.162 4.162 4.075 0.087 RESID 3 (L): H 7.833 7.833 8.075 -0.242 RESID 4 (S): HA 4.209 4.209 4.477 -0.268 RESID 4 (S): H 7.825 7.825 7.670 0.155 RESID 5 (L): HA 4.275 4.275 4.454 -0.179 RESID 5 (L): H 7.650 7.650 7.659 -0.009 RESID 6 (I): HA 3.740 3.740 3.718 0.022 RESID 6 (I): H 8.328 8.328 7.646 0.682 RESID 7 (R): HA 4.019 4.019 3.940 0.079 RESID 7 (R): H 8.274 8.274 8.319 -0.045 RESID 8 (K): HA 4.115 4.115 4.409 -0.294 RESID 8 (K): H 7.816 7.816 7.406 0.410 RESID 9 (L): HA 4.214 4.214 4.285 -0.071 RESID 9 (L): H 8.362 8.362 7.810 0.552 RESID 10 (I): HA 4.130 4.130 4.447 -0.317 RESID 10 (I): H 8.391 8.391 7.803 0.588 N HA C CA CB H RESID 3 (L): ----- 0.087 ----- ----- ----- -0.242 RESID 4 (S): ----- -0.268 ----- ----- ----- 0.155 RESID 5 (L): ----- -0.179 ----- ----- ----- -0.009 RESID 6 (I): ----- 0.022 ----- ----- ----- 0.682 RESID 7 (R): ----- 0.079 ----- ----- ----- -0.045 RESID 8 (K): ----- -0.294 ----- ----- ----- 0.410 RESID 9 (L): ----- -0.071 ----- ----- ----- 0.552 RESID 10 (I): ----- -0.317 ----- ----- ----- 0.588 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 9 Average Difference: 0.093 +/- 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: 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: 0.468 ppm Count: 9 Average Difference: -0.319 +/- 0.364 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.589 -0.248 RESID 2 (L): H 8.923 8.923 8.613 0.310 RESID 3 (L): HA 4.162 4.162 4.121 0.041 RESID 3 (L): H 7.833 7.833 8.143 -0.310 RESID 4 (S): HA 4.209 4.209 4.515 -0.306 RESID 4 (S): H 7.825 7.825 8.000 -0.175 RESID 5 (L): HA 4.275 4.275 4.484 -0.209 RESID 5 (L): H 7.650 7.650 7.694 -0.044 RESID 6 (I): HA 3.740 3.740 3.620 0.120 RESID 6 (I): H 8.328 8.328 8.469 -0.141 RESID 7 (R): HA 4.019 4.019 4.035 -0.016 RESID 7 (R): H 8.274 8.274 8.247 0.027 RESID 8 (K): HA 4.115 4.115 4.241 -0.126 RESID 8 (K): H 7.816 7.816 7.527 0.289 RESID 9 (L): HA 4.214 4.214 4.305 -0.091 RESID 9 (L): H 8.362 8.362 7.564 0.798 RESID 10 (I): HA 4.130 4.130 4.283 -0.153 RESID 10 (I): H 8.391 8.391 7.795 0.596 N HA C CA CB H RESID 3 (L): ----- 0.041 ----- ----- ----- -0.310 RESID 4 (S): ----- -0.306 ----- ----- ----- -0.175 RESID 5 (L): ----- -0.209 ----- ----- ----- -0.044 RESID 6 (I): ----- 0.120 ----- ----- ----- -0.141 RESID 7 (R): ----- -0.016 ----- ----- ----- 0.027 RESID 8 (K): ----- -0.126 ----- ----- ----- 0.289 RESID 9 (L): ----- -0.091 ----- ----- ----- 0.798 RESID 10 (I): ----- -0.153 ----- ----- ----- 0.596 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 9 Average Difference: 0.110 +/- 0.139 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: 0.383 ppm Count: 9 Average Difference: -0.150 +/- 0.374 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.667 -0.326 RESID 2 (L): H 8.923 8.923 8.590 0.333 RESID 3 (L): HA 4.162 4.162 4.145 0.017 RESID 3 (L): H 7.833 7.833 8.007 -0.174 RESID 4 (S): HA 4.209 4.209 4.383 -0.174 RESID 4 (S): H 7.825 7.825 8.293 -0.468 RESID 5 (L): HA 4.275 4.275 4.427 -0.152 RESID 5 (L): H 7.650 7.650 7.694 -0.044 RESID 6 (I): HA 3.740 3.740 3.588 0.152 RESID 6 (I): H 8.328 8.328 8.517 -0.189 RESID 7 (R): HA 4.019 4.019 4.038 -0.019 RESID 7 (R): H 8.274 8.274 8.221 0.053 RESID 8 (K): HA 4.115 4.115 4.252 -0.137 RESID 8 (K): H 7.816 7.816 7.426 0.390 RESID 9 (L): HA 4.214 4.214 4.234 -0.020 RESID 9 (L): H 8.362 8.362 7.579 0.783 RESID 10 (I): HA 4.130 4.130 4.209 -0.079 RESID 10 (I): H 8.391 8.391 7.927 0.464 N HA C CA CB H RESID 3 (L): ----- 0.017 ----- ----- ----- -0.174 RESID 4 (S): ----- -0.174 ----- ----- ----- -0.468 RESID 5 (L): ----- -0.152 ----- ----- ----- -0.044 RESID 6 (I): ----- 0.152 ----- ----- ----- -0.189 RESID 7 (R): ----- -0.019 ----- ----- ----- 0.053 RESID 8 (K): ----- -0.137 ----- ----- ----- 0.390 RESID 9 (L): ----- -0.020 ----- ----- ----- 0.783 RESID 10 (I): ----- -0.079 ----- ----- ----- 0.464 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 9 Average Difference: 0.082 +/- 0.136 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: 0.392 ppm Count: 9 Average Difference: -0.127 +/- 0.393 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.341 4.341 4.213 0.128 RESID 2 (L): H 8.923 8.923 8.424 0.499 RESID 3 (L): HA 4.162 4.162 4.510 -0.348 RESID 3 (L): H 7.833 7.833 8.222 -0.389 RESID 4 (S): HA 4.209 4.209 4.286 -0.077 RESID 4 (S): H 7.825 7.825 8.284 -0.459 RESID 5 (L): HA 4.275 4.275 4.357 -0.082 RESID 5 (L): H 7.650 7.650 7.748 -0.098 RESID 6 (I): HA 3.740 3.740 3.765 -0.025 RESID 6 (I): H 8.328 8.328 7.990 0.338 RESID 7 (R): HA 4.019 4.019 4.028 -0.009 RESID 7 (R): H 8.274 8.274 7.848 0.426 RESID 8 (K): HA 4.115 4.115 4.430 -0.315 RESID 8 (K): H 7.816 7.816 7.566 0.250 RESID 9 (L): HA 4.214 4.214 4.178 0.036 RESID 9 (L): H 8.362 8.362 7.542 0.820 RESID 10 (I): HA 4.130 4.130 4.433 -0.303 RESID 10 (I): H 8.391 8.391 7.668 0.723 N HA C CA CB H RESID 3 (L): ----- -0.348 ----- ----- ----- -0.389 RESID 4 (S): ----- -0.077 ----- ----- ----- -0.459 RESID 5 (L): ----- -0.082 ----- ----- ----- -0.098 RESID 6 (I): ----- -0.025 ----- ----- ----- 0.338 RESID 7 (R): ----- -0.009 ----- ----- ----- 0.426 RESID 8 (K): ----- -0.315 ----- ----- ----- 0.250 RESID 9 (L): ----- 0.036 ----- ----- ----- 0.820 RESID 10 (I): ----- -0.303 ----- ----- ----- 0.723 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 9 Average Difference: 0.111 +/- 0.171 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: 0.491 ppm Count: 9 Average Difference: -0.234 +/- 0.458 ppm