For BMRB entry 25726: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.091 0.106 RESID 3 (R): HA 4.117 4.117 4.371 -0.254 RESID 3 (R): H 8.397 8.397 7.851 0.546 RESID 4 (F): HA 4.453 4.453 4.540 -0.087 RESID 4 (F): H 8.250 8.250 8.604 -0.354 RESID 5 (D): HA 4.398 4.398 4.649 -0.251 RESID 5 (D): H 8.198 8.198 8.747 -0.549 RESID 6 (L): HA 4.070 4.070 4.277 -0.207 RESID 6 (L): H 7.938 7.938 8.225 -0.287 RESID 7 (L): HA 4.152 4.152 4.230 -0.078 RESID 7 (L): H 8.060 8.060 7.689 0.371 RESID 8 (K): HA 4.125 4.125 4.036 0.089 RESID 8 (K): H 7.905 7.905 8.307 -0.402 RESID 9 (R): HA 4.148 4.148 4.283 -0.135 RESID 9 (R): H 8.061 8.061 7.812 0.249 RESID 10 (I): HA 3.989 3.989 3.882 0.107 RESID 10 (I): H 8.085 8.085 7.377 0.708 RESID 11 (L): HA 4.249 4.249 4.397 -0.148 RESID 11 (L): H 8.217 8.217 7.829 0.388 N HA C CA CB H RESID 3 (R): ----- -0.254 ----- ----- ----- 0.546 RESID 4 (F): ----- -0.087 ----- ----- ----- -0.354 RESID 5 (D): ----- -0.251 ----- ----- ----- -0.549 RESID 6 (L): ----- -0.207 ----- ----- ----- -0.287 RESID 7 (L): ----- -0.078 ----- ----- ----- 0.371 RESID 8 (K): ----- 0.089 ----- ----- ----- -0.402 RESID 9 (R): ----- -0.135 ----- ----- ----- 0.249 RESID 10 (I): ----- 0.107 ----- ----- ----- 0.708 RESID 11 (L): ----- -0.148 ----- ----- ----- 0.388 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 10 Average Difference: 0.086 +/- 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: 0.450 ppm Count: 9 Average Difference: -0.074 +/- 0.470 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.482 -0.285 RESID 3 (R): HA 4.117 4.117 4.595 -0.478 RESID 3 (R): H 8.397 8.397 7.775 0.622 RESID 4 (F): HA 4.453 4.453 4.885 -0.432 RESID 4 (F): H 8.250 8.250 8.390 -0.140 RESID 5 (D): HA 4.398 4.398 4.941 -0.543 RESID 5 (D): H 8.198 8.198 8.927 -0.729 RESID 6 (L): HA 4.070 4.070 4.916 -0.846 RESID 6 (L): H 7.938 7.938 7.713 0.225 RESID 7 (L): HA 4.152 4.152 3.886 0.266 RESID 7 (L): H 8.060 8.060 8.765 -0.705 RESID 8 (K): HA 4.125 4.125 3.877 0.248 RESID 8 (K): H 7.905 7.905 8.522 -0.617 RESID 9 (R): HA 4.148 4.148 4.225 -0.077 RESID 9 (R): H 8.061 8.061 8.210 -0.149 RESID 10 (I): HA 3.989 3.989 4.141 -0.152 RESID 10 (I): H 8.085 8.085 8.078 0.007 RESID 11 (L): HA 4.249 4.249 4.086 0.163 RESID 11 (L): H 8.217 8.217 7.676 0.541 N HA C CA CB H RESID 3 (R): ----- -0.478 ----- ----- ----- 0.622 RESID 4 (F): ----- -0.432 ----- ----- ----- -0.140 RESID 5 (D): ----- -0.543 ----- ----- ----- -0.729 RESID 6 (L): ----- -0.846 ----- ----- ----- 0.225 RESID 7 (L): ----- 0.266 ----- ----- ----- -0.705 RESID 8 (K): ----- 0.248 ----- ----- ----- -0.617 RESID 9 (R): ----- -0.077 ----- ----- ----- -0.149 RESID 10 (I): ----- -0.152 ----- ----- ----- 0.007 RESID 11 (L): ----- 0.163 ----- ----- ----- 0.541 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 10 Average Difference: 0.214 +/- 0.371 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: 0.492 ppm Count: 9 Average Difference: 0.105 +/- 0.510 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.102 0.095 RESID 3 (R): HA 4.117 4.117 4.404 -0.287 RESID 3 (R): H 8.397 8.397 7.759 0.638 RESID 4 (F): HA 4.453 4.453 4.678 -0.225 RESID 4 (F): H 8.250 8.250 8.325 -0.075 RESID 5 (D): HA 4.398 4.398 4.730 -0.332 RESID 5 (D): H 8.198 8.198 7.999 0.199 RESID 6 (L): HA 4.070 4.070 4.831 -0.761 RESID 6 (L): H 7.938 7.938 7.554 0.384 RESID 7 (L): HA 4.152 4.152 3.852 0.300 RESID 7 (L): H 8.060 8.060 8.768 -0.708 RESID 8 (K): HA 4.125 4.125 3.838 0.287 RESID 8 (K): H 7.905 7.905 8.454 -0.549 RESID 9 (R): HA 4.148 4.148 4.307 -0.159 RESID 9 (R): H 8.061 8.061 7.846 0.215 RESID 10 (I): HA 3.989 3.989 3.872 0.117 RESID 10 (I): H 8.085 8.085 8.036 0.049 RESID 11 (L): HA 4.249 4.249 4.059 0.190 RESID 11 (L): H 8.217 8.217 7.895 0.322 N HA C CA CB H RESID 3 (R): ----- -0.287 ----- ----- ----- 0.638 RESID 4 (F): ----- -0.225 ----- ----- ----- -0.075 RESID 5 (D): ----- -0.332 ----- ----- ----- 0.199 RESID 6 (L): ----- -0.761 ----- ----- ----- 0.384 RESID 7 (L): ----- 0.300 ----- ----- ----- -0.708 RESID 8 (K): ----- 0.287 ----- ----- ----- -0.549 RESID 9 (R): ----- -0.159 ----- ----- ----- 0.215 RESID 10 (I): ----- 0.117 ----- ----- ----- 0.049 RESID 11 (L): ----- 0.190 ----- ----- ----- 0.322 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 10 Average Difference: 0.078 +/- 0.336 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: 0.416 ppm Count: 9 Average Difference: -0.053 +/- 0.437 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.484 -0.287 RESID 3 (R): HA 4.117 4.117 4.482 -0.365 RESID 3 (R): H 8.397 8.397 7.776 0.621 RESID 4 (F): HA 4.453 4.453 4.771 -0.318 RESID 4 (F): H 8.250 8.250 8.579 -0.329 RESID 5 (D): HA 4.398 4.398 4.532 -0.134 RESID 5 (D): H 8.198 8.198 8.507 -0.309 RESID 6 (L): HA 4.070 4.070 4.115 -0.045 RESID 6 (L): H 7.938 7.938 8.095 -0.157 RESID 7 (L): HA 4.152 4.152 4.669 -0.517 RESID 7 (L): H 8.060 8.060 7.445 0.615 RESID 8 (K): HA 4.125 4.125 4.076 0.049 RESID 8 (K): H 7.905 7.905 8.528 -0.623 RESID 9 (R): HA 4.148 4.148 4.162 -0.014 RESID 9 (R): H 8.061 8.061 7.886 0.175 RESID 10 (I): HA 3.989 3.989 3.917 0.072 RESID 10 (I): H 8.085 8.085 7.370 0.715 RESID 11 (L): HA 4.249 4.249 4.387 -0.138 RESID 11 (L): H 8.217 8.217 7.618 0.599 N HA C CA CB H RESID 3 (R): ----- -0.365 ----- ----- ----- 0.621 RESID 4 (F): ----- -0.318 ----- ----- ----- -0.329 RESID 5 (D): ----- -0.134 ----- ----- ----- -0.309 RESID 6 (L): ----- -0.045 ----- ----- ----- -0.157 RESID 7 (L): ----- -0.517 ----- ----- ----- 0.615 RESID 8 (K): ----- 0.049 ----- ----- ----- -0.623 RESID 9 (R): ----- -0.014 ----- ----- ----- 0.175 RESID 10 (I): ----- 0.072 ----- ----- ----- 0.715 RESID 11 (L): ----- -0.138 ----- ----- ----- 0.599 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 10 Average Difference: 0.170 +/- 0.195 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: 0.503 ppm Count: 9 Average Difference: -0.145 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.134 0.063 RESID 3 (R): HA 4.117 4.117 4.140 -0.023 RESID 3 (R): H 8.397 8.397 7.572 0.825 RESID 4 (F): HA 4.453 4.453 4.385 0.068 RESID 4 (F): H 8.250 8.250 8.156 0.094 RESID 5 (D): HA 4.398 4.398 4.759 -0.361 RESID 5 (D): H 8.198 8.198 8.145 0.053 RESID 6 (L): HA 4.070 4.070 4.819 -0.749 RESID 6 (L): H 7.938 7.938 7.804 0.134 RESID 7 (L): HA 4.152 4.152 4.667 -0.515 RESID 7 (L): H 8.060 8.060 8.104 -0.044 RESID 8 (K): HA 4.125 4.125 4.213 -0.088 RESID 8 (K): H 7.905 7.905 8.700 -0.795 RESID 9 (R): HA 4.148 4.148 4.272 -0.124 RESID 9 (R): H 8.061 8.061 8.160 -0.099 RESID 10 (I): HA 3.989 3.989 3.848 0.141 RESID 10 (I): H 8.085 8.085 7.502 0.583 RESID 11 (L): HA 4.249 4.249 4.413 -0.164 RESID 11 (L): H 8.217 8.217 7.866 0.351 N HA C CA CB H RESID 3 (R): ----- -0.023 ----- ----- ----- 0.825 RESID 4 (F): ----- 0.068 ----- ----- ----- 0.094 RESID 5 (D): ----- -0.361 ----- ----- ----- 0.053 RESID 6 (L): ----- -0.749 ----- ----- ----- 0.134 RESID 7 (L): ----- -0.515 ----- ----- ----- -0.044 RESID 8 (K): ----- -0.088 ----- ----- ----- -0.795 RESID 9 (R): ----- -0.124 ----- ----- ----- -0.099 RESID 10 (I): ----- 0.141 ----- ----- ----- 0.583 RESID 11 (L): ----- -0.164 ----- ----- ----- 0.351 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 10 Average Difference: 0.175 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.449 ppm Count: 9 Average Difference: -0.122 +/- 0.458 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.071 0.126 RESID 3 (R): HA 4.117 4.117 4.536 -0.419 RESID 3 (R): H 8.397 8.397 7.699 0.699 RESID 4 (F): HA 4.453 4.453 4.727 -0.274 RESID 4 (F): H 8.250 8.250 8.439 -0.189 RESID 5 (D): HA 4.398 4.398 4.712 -0.314 RESID 5 (D): H 8.198 8.198 7.909 0.289 RESID 6 (L): HA 4.070 4.070 4.779 -0.709 RESID 6 (L): H 7.938 7.938 7.923 0.015 RESID 7 (L): HA 4.152 4.152 3.927 0.225 RESID 7 (L): H 8.060 8.060 8.815 -0.755 RESID 8 (K): HA 4.125 4.125 4.277 -0.152 RESID 8 (K): H 7.905 7.905 8.200 -0.295 RESID 9 (R): HA 4.148 4.148 4.677 -0.529 RESID 9 (R): H 8.061 8.061 8.030 0.031 RESID 10 (I): HA 3.989 3.989 3.859 0.130 RESID 10 (I): H 8.085 8.085 8.022 0.063 RESID 11 (L): HA 4.249 4.249 4.189 0.060 RESID 11 (L): H 8.217 8.217 7.511 0.706 N HA C CA CB H RESID 3 (R): ----- -0.419 ----- ----- ----- 0.699 RESID 4 (F): ----- -0.274 ----- ----- ----- -0.189 RESID 5 (D): ----- -0.314 ----- ----- ----- 0.289 RESID 6 (L): ----- -0.709 ----- ----- ----- 0.015 RESID 7 (L): ----- 0.225 ----- ----- ----- -0.755 RESID 8 (K): ----- -0.152 ----- ----- ----- -0.295 RESID 9 (R): ----- -0.529 ----- ----- ----- 0.031 RESID 10 (I): ----- 0.130 ----- ----- ----- 0.063 RESID 11 (L): ----- 0.060 ----- ----- ----- 0.706 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 10 Average Difference: 0.186 +/- 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: 0.000 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: 0.443 ppm Count: 9 Average Difference: -0.063 +/- 0.465 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.111 0.086 RESID 3 (R): HA 4.117 4.117 4.460 -0.343 RESID 3 (R): H 8.397 8.397 7.844 0.553 RESID 4 (F): HA 4.453 4.453 4.400 0.053 RESID 4 (F): H 8.250 8.250 8.567 -0.317 RESID 5 (D): HA 4.398 4.398 4.736 -0.338 RESID 5 (D): H 8.198 8.198 8.424 -0.226 RESID 6 (L): HA 4.070 4.070 4.613 -0.543 RESID 6 (L): H 7.938 7.938 7.730 0.208 RESID 7 (L): HA 4.152 4.152 4.577 -0.425 RESID 7 (L): H 8.060 8.060 7.785 0.275 RESID 8 (K): HA 4.125 4.125 4.222 -0.097 RESID 8 (K): H 7.905 7.905 8.266 -0.361 RESID 9 (R): HA 4.148 4.148 4.419 -0.271 RESID 9 (R): H 8.061 8.061 7.830 0.231 RESID 10 (I): HA 3.989 3.989 3.797 0.192 RESID 10 (I): H 8.085 8.085 7.350 0.735 RESID 11 (L): HA 4.249 4.249 4.154 0.095 RESID 11 (L): H 8.217 8.217 7.988 0.229 N HA C CA CB H RESID 3 (R): ----- -0.343 ----- ----- ----- 0.553 RESID 4 (F): ----- 0.053 ----- ----- ----- -0.317 RESID 5 (D): ----- -0.338 ----- ----- ----- -0.226 RESID 6 (L): ----- -0.543 ----- ----- ----- 0.208 RESID 7 (L): ----- -0.425 ----- ----- ----- 0.275 RESID 8 (K): ----- -0.097 ----- ----- ----- -0.361 RESID 9 (R): ----- -0.271 ----- ----- ----- 0.231 RESID 10 (I): ----- 0.192 ----- ----- ----- 0.735 RESID 11 (L): ----- 0.095 ----- ----- ----- 0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 10 Average Difference: 0.159 +/- 0.257 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: 0.388 ppm Count: 9 Average Difference: -0.148 +/- 0.380 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.476 -0.279 RESID 3 (R): HA 4.117 4.117 4.540 -0.423 RESID 3 (R): H 8.397 8.397 7.860 0.537 RESID 4 (F): HA 4.453 4.453 4.688 -0.235 RESID 4 (F): H 8.250 8.250 8.419 -0.169 RESID 5 (D): HA 4.398 4.398 4.818 -0.420 RESID 5 (D): H 8.198 8.198 8.250 -0.052 RESID 6 (L): HA 4.070 4.070 4.498 -0.428 RESID 6 (L): H 7.938 7.938 8.024 -0.086 RESID 7 (L): HA 4.152 4.152 4.154 -0.002 RESID 7 (L): H 8.060 8.060 7.845 0.215 RESID 8 (K): HA 4.125 4.125 4.172 -0.047 RESID 8 (K): H 7.905 7.905 8.372 -0.467 RESID 9 (R): HA 4.148 4.148 4.413 -0.265 RESID 9 (R): H 8.061 8.061 7.546 0.515 RESID 10 (I): HA 3.989 3.989 3.731 0.258 RESID 10 (I): H 8.085 8.085 7.726 0.359 RESID 11 (L): HA 4.249 4.249 4.263 -0.014 RESID 11 (L): H 8.217 8.217 7.900 0.317 N HA C CA CB H RESID 3 (R): ----- -0.423 ----- ----- ----- 0.537 RESID 4 (F): ----- -0.235 ----- ----- ----- -0.169 RESID 5 (D): ----- -0.420 ----- ----- ----- -0.052 RESID 6 (L): ----- -0.428 ----- ----- ----- -0.086 RESID 7 (L): ----- -0.002 ----- ----- ----- 0.215 RESID 8 (K): ----- -0.047 ----- ----- ----- -0.467 RESID 9 (R): ----- -0.265 ----- ----- ----- 0.515 RESID 10 (I): ----- 0.258 ----- ----- ----- 0.359 RESID 11 (L): ----- -0.014 ----- ----- ----- 0.317 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 10 Average Difference: 0.185 +/- 0.228 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: 0.347 ppm Count: 9 Average Difference: -0.130 +/- 0.342 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.471 -0.274 RESID 3 (R): HA 4.117 4.117 4.454 -0.337 RESID 3 (R): H 8.397 8.397 7.650 0.747 RESID 4 (F): HA 4.453 4.453 4.606 -0.153 RESID 4 (F): H 8.250 8.250 8.351 -0.101 RESID 5 (D): HA 4.398 4.398 4.844 -0.446 RESID 5 (D): H 8.198 8.198 8.571 -0.373 RESID 6 (L): HA 4.070 4.070 4.737 -0.667 RESID 6 (L): H 7.938 7.938 8.013 -0.075 RESID 7 (L): HA 4.152 4.152 4.553 -0.401 RESID 7 (L): H 8.060 8.060 7.741 0.319 RESID 8 (K): HA 4.125 4.125 4.002 0.123 RESID 8 (K): H 7.905 7.905 8.202 -0.297 RESID 9 (R): HA 4.148 4.148 4.092 0.056 RESID 9 (R): H 8.061 8.061 7.891 0.170 RESID 10 (I): HA 3.989 3.989 3.942 0.047 RESID 10 (I): H 8.085 8.085 7.232 0.853 RESID 11 (L): HA 4.249 4.249 4.327 -0.078 RESID 11 (L): H 8.217 8.217 7.911 0.306 N HA C CA CB H RESID 3 (R): ----- -0.337 ----- ----- ----- 0.747 RESID 4 (F): ----- -0.153 ----- ----- ----- -0.101 RESID 5 (D): ----- -0.446 ----- ----- ----- -0.373 RESID 6 (L): ----- -0.667 ----- ----- ----- -0.075 RESID 7 (L): ----- -0.401 ----- ----- ----- 0.319 RESID 8 (K): ----- 0.123 ----- ----- ----- -0.297 RESID 9 (R): ----- 0.056 ----- ----- ----- 0.170 RESID 10 (I): ----- 0.047 ----- ----- ----- 0.853 RESID 11 (L): ----- -0.078 ----- ----- ----- 0.306 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 10 Average Difference: 0.213 +/- 0.256 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: -0.172 +/- 0.431 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.127 0.070 RESID 3 (R): HA 4.117 4.117 4.776 -0.659 RESID 3 (R): H 8.397 8.397 7.845 0.552 RESID 4 (F): HA 4.453 4.453 4.567 -0.114 RESID 4 (F): H 8.250 8.250 8.547 -0.297 RESID 5 (D): HA 4.398 4.398 4.814 -0.416 RESID 5 (D): H 8.198 8.198 8.503 -0.305 RESID 6 (L): HA 4.070 4.070 4.663 -0.593 RESID 6 (L): H 7.938 7.938 7.689 0.249 RESID 7 (L): HA 4.152 4.152 4.713 -0.561 RESID 7 (L): H 8.060 8.060 7.505 0.555 RESID 8 (K): HA 4.125 4.125 3.953 0.172 RESID 8 (K): H 7.905 7.905 8.254 -0.349 RESID 9 (R): HA 4.148 4.148 4.251 -0.103 RESID 9 (R): H 8.061 8.061 7.876 0.185 RESID 10 (I): HA 3.989 3.989 3.921 0.068 RESID 10 (I): H 8.085 8.085 7.329 0.756 RESID 11 (L): HA 4.249 4.249 4.163 0.086 RESID 11 (L): H 8.217 8.217 7.608 0.609 N HA C CA CB H RESID 3 (R): ----- -0.659 ----- ----- ----- 0.552 RESID 4 (F): ----- -0.114 ----- ----- ----- -0.297 RESID 5 (D): ----- -0.416 ----- ----- ----- -0.305 RESID 6 (L): ----- -0.593 ----- ----- ----- 0.249 RESID 7 (L): ----- -0.561 ----- ----- ----- 0.555 RESID 8 (K): ----- 0.172 ----- ----- ----- -0.349 RESID 9 (R): ----- -0.103 ----- ----- ----- 0.185 RESID 10 (I): ----- 0.068 ----- ----- ----- 0.756 RESID 11 (L): ----- 0.086 ----- ----- ----- 0.609 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 10 Average Difference: 0.205 +/- 0.320 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: 0.466 ppm Count: 9 Average Difference: -0.217 +/- 0.437 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.197 0.000 RESID 3 (R): HA 4.117 4.117 4.290 -0.173 RESID 3 (R): H 8.397 8.397 7.758 0.639 RESID 4 (F): HA 4.453 4.453 4.386 0.067 RESID 4 (F): H 8.250 8.250 8.458 -0.208 RESID 5 (D): HA 4.398 4.398 4.691 -0.293 RESID 5 (D): H 8.198 8.198 8.605 -0.407 RESID 6 (L): HA 4.070 4.070 4.693 -0.623 RESID 6 (L): H 7.938 7.938 8.151 -0.213 RESID 7 (L): HA 4.152 4.152 4.351 -0.199 RESID 7 (L): H 8.060 8.060 8.171 -0.111 RESID 8 (K): HA 4.125 4.125 4.325 -0.200 RESID 8 (K): H 7.905 7.905 8.139 -0.234 RESID 9 (R): HA 4.148 4.148 4.111 0.037 RESID 9 (R): H 8.061 8.061 7.400 0.661 RESID 10 (I): HA 3.989 3.989 3.748 0.241 RESID 10 (I): H 8.085 8.085 8.154 -0.069 RESID 11 (L): HA 4.249 4.249 4.256 -0.007 RESID 11 (L): H 8.217 8.217 7.702 0.515 N HA C CA CB H RESID 3 (R): ----- -0.173 ----- ----- ----- 0.639 RESID 4 (F): ----- 0.067 ----- ----- ----- -0.208 RESID 5 (D): ----- -0.293 ----- ----- ----- -0.407 RESID 6 (L): ----- -0.623 ----- ----- ----- -0.213 RESID 7 (L): ----- -0.199 ----- ----- ----- -0.111 RESID 8 (K): ----- -0.200 ----- ----- ----- -0.234 RESID 9 (R): ----- 0.037 ----- ----- ----- 0.661 RESID 10 (I): ----- 0.241 ----- ----- ----- -0.069 RESID 11 (L): ----- -0.007 ----- ----- ----- 0.515 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 10 Average Difference: 0.115 +/- 0.239 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: 0.400 ppm Count: 9 Average Difference: -0.064 +/- 0.418 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.591 -0.394 RESID 3 (R): HA 4.117 4.117 4.606 -0.489 RESID 3 (R): H 8.397 8.397 7.765 0.632 RESID 4 (F): HA 4.453 4.453 4.720 -0.267 RESID 4 (F): H 8.250 8.250 8.701 -0.451 RESID 5 (D): HA 4.398 4.398 4.716 -0.318 RESID 5 (D): H 8.198 8.198 8.625 -0.427 RESID 6 (L): HA 4.070 4.070 4.570 -0.500 RESID 6 (L): H 7.938 7.938 7.875 0.063 RESID 7 (L): HA 4.152 4.152 4.221 -0.069 RESID 7 (L): H 8.060 8.060 7.681 0.379 RESID 8 (K): HA 4.125 4.125 4.100 0.025 RESID 8 (K): H 7.905 7.905 8.331 -0.426 RESID 9 (R): HA 4.148 4.148 4.321 -0.173 RESID 9 (R): H 8.061 8.061 7.789 0.272 RESID 10 (I): HA 3.989 3.989 3.928 0.061 RESID 10 (I): H 8.085 8.085 7.191 0.894 RESID 11 (L): HA 4.249 4.249 4.388 -0.139 RESID 11 (L): H 8.217 8.217 7.823 0.394 N HA C CA CB H RESID 3 (R): ----- -0.489 ----- ----- ----- 0.632 RESID 4 (F): ----- -0.267 ----- ----- ----- -0.451 RESID 5 (D): ----- -0.318 ----- ----- ----- -0.427 RESID 6 (L): ----- -0.500 ----- ----- ----- 0.063 RESID 7 (L): ----- -0.069 ----- ----- ----- 0.379 RESID 8 (K): ----- 0.025 ----- ----- ----- -0.426 RESID 9 (R): ----- -0.173 ----- ----- ----- 0.272 RESID 10 (I): ----- 0.061 ----- ----- ----- 0.894 RESID 11 (L): ----- -0.139 ----- ----- ----- 0.394 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 10 Average Difference: 0.226 +/- 0.201 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: 0.488 ppm Count: 9 Average Difference: -0.148 +/- 0.493 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.135 0.062 RESID 3 (R): HA 4.117 4.117 4.317 -0.200 RESID 3 (R): H 8.397 8.397 8.023 0.374 RESID 4 (F): HA 4.453 4.453 4.512 -0.059 RESID 4 (F): H 8.250 8.250 8.320 -0.070 RESID 5 (D): HA 4.398 4.398 4.665 -0.267 RESID 5 (D): H 8.198 8.198 8.004 0.194 RESID 6 (L): HA 4.070 4.070 4.596 -0.526 RESID 6 (L): H 7.938 7.938 7.945 -0.007 RESID 7 (L): HA 4.152 4.152 3.923 0.229 RESID 7 (L): H 8.060 8.060 7.092 0.968 RESID 8 (K): HA 4.125 4.125 4.022 0.103 RESID 8 (K): H 7.905 7.905 8.190 -0.285 RESID 9 (R): HA 4.148 4.148 4.271 -0.123 RESID 9 (R): H 8.061 8.061 7.509 0.552 RESID 10 (I): HA 3.989 3.989 3.852 0.137 RESID 10 (I): H 8.085 8.085 7.906 0.179 RESID 11 (L): HA 4.249 4.249 4.445 -0.196 RESID 11 (L): H 8.217 8.217 8.036 0.181 N HA C CA CB H RESID 3 (R): ----- -0.200 ----- ----- ----- 0.374 RESID 4 (F): ----- -0.059 ----- ----- ----- -0.070 RESID 5 (D): ----- -0.267 ----- ----- ----- 0.194 RESID 6 (L): ----- -0.526 ----- ----- ----- -0.007 RESID 7 (L): ----- 0.229 ----- ----- ----- 0.968 RESID 8 (K): ----- 0.103 ----- ----- ----- -0.285 RESID 9 (R): ----- -0.123 ----- ----- ----- 0.552 RESID 10 (I): ----- 0.137 ----- ----- ----- 0.179 RESID 11 (L): ----- -0.196 ----- ----- ----- 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 10 Average Difference: 0.084 +/- 0.226 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: 0.418 ppm Count: 9 Average Difference: -0.232 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.062 0.135 RESID 3 (R): HA 4.117 4.117 4.415 -0.298 RESID 3 (R): H 8.397 8.397 7.748 0.649 RESID 4 (F): HA 4.453 4.453 4.546 -0.093 RESID 4 (F): H 8.250 8.250 8.610 -0.360 RESID 5 (D): HA 4.398 4.398 4.706 -0.308 RESID 5 (D): H 8.198 8.198 8.365 -0.167 RESID 6 (L): HA 4.070 4.070 4.678 -0.608 RESID 6 (L): H 7.938 7.938 7.703 0.235 RESID 7 (L): HA 4.152 4.152 4.516 -0.364 RESID 7 (L): H 8.060 8.060 7.820 0.240 RESID 8 (K): HA 4.125 4.125 4.142 -0.017 RESID 8 (K): H 7.905 7.905 8.435 -0.530 RESID 9 (R): HA 4.148 4.148 4.225 -0.077 RESID 9 (R): H 8.061 8.061 7.434 0.627 RESID 10 (I): HA 3.989 3.989 3.808 0.181 RESID 10 (I): H 8.085 8.085 7.476 0.609 RESID 11 (L): HA 4.249 4.249 4.160 0.089 RESID 11 (L): H 8.217 8.217 7.975 0.242 N HA C CA CB H RESID 3 (R): ----- -0.298 ----- ----- ----- 0.649 RESID 4 (F): ----- -0.093 ----- ----- ----- -0.360 RESID 5 (D): ----- -0.308 ----- ----- ----- -0.167 RESID 6 (L): ----- -0.608 ----- ----- ----- 0.235 RESID 7 (L): ----- -0.364 ----- ----- ----- 0.240 RESID 8 (K): ----- -0.017 ----- ----- ----- -0.530 RESID 9 (R): ----- -0.077 ----- ----- ----- 0.627 RESID 10 (I): ----- 0.181 ----- ----- ----- 0.609 RESID 11 (L): ----- 0.089 ----- ----- ----- 0.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 10 Average Difference: 0.136 +/- 0.253 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: 0.447 ppm Count: 9 Average Difference: -0.172 +/- 0.437 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.055 0.142 RESID 3 (R): HA 4.117 4.117 4.503 -0.386 RESID 3 (R): H 8.397 8.397 7.700 0.697 RESID 4 (F): HA 4.453 4.453 4.476 -0.023 RESID 4 (F): H 8.250 8.250 8.252 -0.002 RESID 5 (D): HA 4.398 4.398 4.716 -0.318 RESID 5 (D): H 8.198 8.198 8.316 -0.118 RESID 6 (L): HA 4.070 4.070 4.408 -0.338 RESID 6 (L): H 7.938 7.938 7.523 0.415 RESID 7 (L): HA 4.152 4.152 4.276 -0.124 RESID 7 (L): H 8.060 8.060 7.696 0.364 RESID 8 (K): HA 4.125 4.125 4.112 0.013 RESID 8 (K): H 7.905 7.905 7.848 0.057 RESID 9 (R): HA 4.148 4.148 4.539 -0.391 RESID 9 (R): H 8.061 8.061 7.622 0.439 RESID 10 (I): HA 3.989 3.989 3.846 0.143 RESID 10 (I): H 8.085 8.085 7.485 0.600 RESID 11 (L): HA 4.249 4.249 4.299 -0.050 RESID 11 (L): H 8.217 8.217 7.981 0.236 N HA C CA CB H RESID 3 (R): ----- -0.386 ----- ----- ----- 0.697 RESID 4 (F): ----- -0.023 ----- ----- ----- -0.002 RESID 5 (D): ----- -0.318 ----- ----- ----- -0.118 RESID 6 (L): ----- -0.338 ----- ----- ----- 0.415 RESID 7 (L): ----- -0.124 ----- ----- ----- 0.364 RESID 8 (K): ----- 0.013 ----- ----- ----- 0.057 RESID 9 (R): ----- -0.391 ----- ----- ----- 0.439 RESID 10 (I): ----- 0.143 ----- ----- ----- 0.600 RESID 11 (L): ----- -0.050 ----- ----- ----- 0.236 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 10 Average Difference: 0.133 +/- 0.211 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: 0.397 ppm Count: 9 Average Difference: -0.298 +/- 0.277 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.340 -0.143 RESID 3 (R): HA 4.117 4.117 4.630 -0.513 RESID 3 (R): H 8.397 8.397 8.202 0.195 RESID 4 (F): HA 4.453 4.453 4.372 0.081 RESID 4 (F): H 8.250 8.250 8.471 -0.221 RESID 5 (D): HA 4.398 4.398 4.663 -0.265 RESID 5 (D): H 8.198 8.198 8.418 -0.220 RESID 6 (L): HA 4.070 4.070 4.672 -0.602 RESID 6 (L): H 7.938 7.938 7.637 0.301 RESID 7 (L): HA 4.152 4.152 4.752 -0.600 RESID 7 (L): H 8.060 8.060 7.863 0.197 RESID 8 (K): HA 4.125 4.125 4.364 -0.239 RESID 8 (K): H 7.905 7.905 8.442 -0.537 RESID 9 (R): HA 4.148 4.148 4.237 -0.089 RESID 9 (R): H 8.061 8.061 7.870 0.191 RESID 10 (I): HA 3.989 3.989 3.749 0.240 RESID 10 (I): H 8.085 8.085 7.505 0.580 RESID 11 (L): HA 4.249 4.249 4.287 -0.038 RESID 11 (L): H 8.217 8.217 7.929 0.288 N HA C CA CB H RESID 3 (R): ----- -0.513 ----- ----- ----- 0.195 RESID 4 (F): ----- 0.081 ----- ----- ----- -0.221 RESID 5 (D): ----- -0.265 ----- ----- ----- -0.220 RESID 6 (L): ----- -0.602 ----- ----- ----- 0.301 RESID 7 (L): ----- -0.600 ----- ----- ----- 0.197 RESID 8 (K): ----- -0.239 ----- ----- ----- -0.537 RESID 9 (R): ----- -0.089 ----- ----- ----- 0.191 RESID 10 (I): ----- 0.240 ----- ----- ----- 0.580 RESID 11 (L): ----- -0.038 ----- ----- ----- 0.288 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: 10 Average Difference: 0.217 +/- 0.286 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: 0.335 ppm Count: 9 Average Difference: -0.086 +/- 0.343 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.112 0.085 RESID 3 (R): HA 4.117 4.117 4.139 -0.022 RESID 3 (R): H 8.397 8.397 7.667 0.730 RESID 4 (F): HA 4.453 4.453 4.459 -0.006 RESID 4 (F): H 8.250 8.250 8.518 -0.268 RESID 5 (D): HA 4.398 4.398 4.774 -0.376 RESID 5 (D): H 8.198 8.198 8.301 -0.103 RESID 6 (L): HA 4.070 4.070 4.693 -0.623 RESID 6 (L): H 7.938 7.938 8.029 -0.091 RESID 7 (L): HA 4.152 4.152 4.624 -0.472 RESID 7 (L): H 8.060 8.060 8.306 -0.246 RESID 8 (K): HA 4.125 4.125 4.092 0.033 RESID 8 (K): H 7.905 7.905 8.680 -0.775 RESID 9 (R): HA 4.148 4.148 4.328 -0.180 RESID 9 (R): H 8.061 8.061 7.828 0.233 RESID 10 (I): HA 3.989 3.989 3.972 0.017 RESID 10 (I): H 8.085 8.085 7.771 0.314 RESID 11 (L): HA 4.249 4.249 4.198 0.051 RESID 11 (L): H 8.217 8.217 8.336 -0.119 N HA C CA CB H RESID 3 (R): ----- -0.022 ----- ----- ----- 0.730 RESID 4 (F): ----- -0.006 ----- ----- ----- -0.268 RESID 5 (D): ----- -0.376 ----- ----- ----- -0.103 RESID 6 (L): ----- -0.623 ----- ----- ----- -0.091 RESID 7 (L): ----- -0.472 ----- ----- ----- -0.246 RESID 8 (K): ----- 0.033 ----- ----- ----- -0.775 RESID 9 (R): ----- -0.180 ----- ----- ----- 0.233 RESID 10 (I): ----- 0.017 ----- ----- ----- 0.314 RESID 11 (L): ----- 0.051 ----- ----- ----- -0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 10 Average Difference: 0.149 +/- 0.253 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: 0.402 ppm Count: 9 Average Difference: 0.036 +/- 0.424 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.044 0.153 RESID 3 (R): HA 4.117 4.117 4.384 -0.267 RESID 3 (R): H 8.397 8.397 7.930 0.467 RESID 4 (F): HA 4.453 4.453 4.788 -0.335 RESID 4 (F): H 8.250 8.250 8.560 -0.310 RESID 5 (D): HA 4.398 4.398 4.654 -0.256 RESID 5 (D): H 8.198 8.198 8.431 -0.233 RESID 6 (L): HA 4.070 4.070 4.283 -0.213 RESID 6 (L): H 7.938 7.938 8.157 -0.219 RESID 7 (L): HA 4.152 4.152 4.595 -0.443 RESID 7 (L): H 8.060 8.060 7.756 0.304 RESID 8 (K): HA 4.125 4.125 4.089 0.036 RESID 8 (K): H 7.905 7.905 8.108 -0.203 RESID 9 (R): HA 4.148 4.148 4.300 -0.152 RESID 9 (R): H 8.061 8.061 7.785 0.276 RESID 10 (I): HA 3.989 3.989 4.029 -0.040 RESID 10 (I): H 8.085 8.085 7.848 0.237 RESID 11 (L): HA 4.249 4.249 4.275 -0.026 RESID 11 (L): H 8.217 8.217 7.961 0.256 N HA C CA CB H RESID 3 (R): ----- -0.267 ----- ----- ----- 0.467 RESID 4 (F): ----- -0.335 ----- ----- ----- -0.310 RESID 5 (D): ----- -0.256 ----- ----- ----- -0.233 RESID 6 (L): ----- -0.213 ----- ----- ----- -0.219 RESID 7 (L): ----- -0.443 ----- ----- ----- 0.304 RESID 8 (K): ----- 0.036 ----- ----- ----- -0.203 RESID 9 (R): ----- -0.152 ----- ----- ----- 0.276 RESID 10 (I): ----- -0.040 ----- ----- ----- 0.237 RESID 11 (L): ----- -0.026 ----- ----- ----- 0.256 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 10 Average Difference: 0.154 +/- 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: 0.288 ppm Count: 9 Average Difference: -0.064 +/- 0.298 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.727 -0.530 RESID 3 (R): HA 4.117 4.117 4.629 -0.512 RESID 3 (R): H 8.397 8.397 7.791 0.606 RESID 4 (F): HA 4.453 4.453 4.755 -0.302 RESID 4 (F): H 8.250 8.250 8.552 -0.302 RESID 5 (D): HA 4.398 4.398 4.637 -0.239 RESID 5 (D): H 8.198 8.198 8.504 -0.306 RESID 6 (L): HA 4.070 4.070 4.476 -0.406 RESID 6 (L): H 7.938 7.938 7.900 0.038 RESID 7 (L): HA 4.152 4.152 4.220 -0.068 RESID 7 (L): H 8.060 8.060 7.727 0.333 RESID 8 (K): HA 4.125 4.125 4.115 0.010 RESID 8 (K): H 7.905 7.905 8.118 -0.213 RESID 9 (R): HA 4.148 4.148 4.583 -0.435 RESID 9 (R): H 8.061 8.061 7.195 0.866 RESID 10 (I): HA 3.989 3.989 3.786 0.203 RESID 10 (I): H 8.085 8.085 7.529 0.556 RESID 11 (L): HA 4.249 4.249 4.199 0.050 RESID 11 (L): H 8.217 8.217 7.722 0.495 N HA C CA CB H RESID 3 (R): ----- -0.512 ----- ----- ----- 0.606 RESID 4 (F): ----- -0.302 ----- ----- ----- -0.302 RESID 5 (D): ----- -0.239 ----- ----- ----- -0.306 RESID 6 (L): ----- -0.406 ----- ----- ----- 0.038 RESID 7 (L): ----- -0.068 ----- ----- ----- 0.333 RESID 8 (K): ----- 0.010 ----- ----- ----- -0.213 RESID 9 (R): ----- -0.435 ----- ----- ----- 0.866 RESID 10 (I): ----- 0.203 ----- ----- ----- 0.556 RESID 11 (L): ----- 0.050 ----- ----- ----- 0.495 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 10 Average Difference: 0.223 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: -0.230 +/- 0.438 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.317 -0.120 RESID 3 (R): HA 4.117 4.117 4.675 -0.558 RESID 3 (R): H 8.397 8.397 8.133 0.264 RESID 4 (F): HA 4.453 4.453 4.514 -0.061 RESID 4 (F): H 8.250 8.250 8.405 -0.155 RESID 5 (D): HA 4.398 4.398 4.882 -0.484 RESID 5 (D): H 8.198 8.198 8.406 -0.208 RESID 6 (L): HA 4.070 4.070 4.583 -0.513 RESID 6 (L): H 7.938 7.938 7.804 0.134 RESID 7 (L): HA 4.152 4.152 4.256 -0.104 RESID 7 (L): H 8.060 8.060 7.728 0.332 RESID 8 (K): HA 4.125 4.125 4.277 -0.152 RESID 8 (K): H 7.905 7.905 8.368 -0.463 RESID 9 (R): HA 4.148 4.148 4.505 -0.357 RESID 9 (R): H 8.061 8.061 7.725 0.336 RESID 10 (I): HA 3.989 3.989 4.070 -0.081 RESID 10 (I): H 8.085 8.085 7.500 0.585 RESID 11 (L): HA 4.249 4.249 4.288 -0.039 RESID 11 (L): H 8.217 8.217 7.550 0.667 N HA C CA CB H RESID 3 (R): ----- -0.558 ----- ----- ----- 0.264 RESID 4 (F): ----- -0.061 ----- ----- ----- -0.155 RESID 5 (D): ----- -0.484 ----- ----- ----- -0.208 RESID 6 (L): ----- -0.513 ----- ----- ----- 0.134 RESID 7 (L): ----- -0.104 ----- ----- ----- 0.332 RESID 8 (K): ----- -0.152 ----- ----- ----- -0.463 RESID 9 (R): ----- -0.357 ----- ----- ----- 0.336 RESID 10 (I): ----- -0.081 ----- ----- ----- 0.585 RESID 11 (L): ----- -0.039 ----- ----- ----- 0.667 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 10 Average Difference: 0.247 +/- 0.207 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: 0.391 ppm Count: 9 Average Difference: -0.166 +/- 0.376 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.197 4.197 4.059 0.138 RESID 3 (R): HA 4.117 4.117 4.427 -0.310 RESID 3 (R): H 8.397 8.397 7.796 0.601 RESID 4 (F): HA 4.453 4.453 4.549 -0.096 RESID 4 (F): H 8.250 8.250 8.488 -0.238 RESID 5 (D): HA 4.398 4.398 4.700 -0.302 RESID 5 (D): H 8.198 8.198 8.319 -0.121 RESID 6 (L): HA 4.070 4.070 4.648 -0.578 RESID 6 (L): H 7.938 7.938 7.567 0.371 RESID 7 (L): HA 4.152 4.152 4.305 -0.153 RESID 7 (L): H 8.060 8.060 7.959 0.101 RESID 8 (K): HA 4.125 4.125 4.148 -0.023 RESID 8 (K): H 7.905 7.905 8.218 -0.313 RESID 9 (R): HA 4.148 4.148 4.298 -0.150 RESID 9 (R): H 8.061 8.061 7.751 0.310 RESID 10 (I): HA 3.989 3.989 3.738 0.251 RESID 10 (I): H 8.085 8.085 7.708 0.377 RESID 11 (L): HA 4.249 4.249 4.270 -0.021 RESID 11 (L): H 8.217 8.217 7.965 0.252 N HA C CA CB H RESID 3 (R): ----- -0.310 ----- ----- ----- 0.601 RESID 4 (F): ----- -0.096 ----- ----- ----- -0.238 RESID 5 (D): ----- -0.302 ----- ----- ----- -0.121 RESID 6 (L): ----- -0.578 ----- ----- ----- 0.371 RESID 7 (L): ----- -0.153 ----- ----- ----- 0.101 RESID 8 (K): ----- -0.023 ----- ----- ----- -0.313 RESID 9 (R): ----- -0.150 ----- ----- ----- 0.310 RESID 10 (I): ----- 0.251 ----- ----- ----- 0.377 RESID 11 (L): ----- -0.021 ----- ----- ----- 0.252 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: 10 Average Difference: 0.125 +/- 0.237 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: 0.330 ppm Count: 9 Average Difference: -0.149 +/- 0.312 ppm