For BMRB entry 17642: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.341 0.195 RESID 3 (T): H 7.426 7.426 7.991 -0.565 RESID 4 (L): HA 4.366 4.366 4.290 0.076 RESID 4 (L): H 8.352 8.352 7.816 0.536 RESID 5 (E): HA 4.195 4.195 4.021 0.174 RESID 5 (E): H 8.198 8.198 8.511 -0.313 RESID 6 (K): HA 4.204 4.204 4.070 0.134 RESID 6 (K): H 7.899 7.899 8.397 -0.498 RESID 7 (L): HA 4.262 4.262 4.246 0.016 RESID 7 (L): H 8.138 8.138 7.735 0.403 RESID 8 (M): HA 4.487 4.487 3.882 0.605 RESID 8 (M): H 8.646 8.646 7.796 0.850 RESID 9 (K): HA 4.361 4.361 3.958 0.403 RESID 9 (K): H 8.232 8.232 8.313 -0.081 RESID 10 (A): HA 4.350 4.350 4.314 0.036 RESID 10 (A): H 8.403 8.403 7.831 0.572 RESID 11 (F): HA 4.594 4.594 4.538 0.056 RESID 11 (F): H 8.685 8.685 7.855 0.830 RESID 12 (E): HA 4.592 4.592 4.592 0.000 RESID 12 (E): H 8.841 8.841 7.531 1.310 RESID 13 (S): HA 4.202 4.202 4.565 -0.363 RESID 13 (S): H 8.638 8.638 8.492 0.146 RESID 14 (L): HA 4.489 4.489 4.186 0.303 RESID 14 (L): H 8.286 8.286 7.480 0.806 RESID 15 (K): HA 4.410 4.410 4.428 -0.018 RESID 15 (K): H 8.252 8.252 8.456 -0.204 RESID 16 (S): HA 4.277 4.277 4.136 0.141 RESID 16 (S): H 8.146 8.146 8.386 -0.240 N HA C CA CB H RESID 4 (L): ----- 0.076 ----- ----- ----- 0.536 RESID 5 (E): ----- 0.174 ----- ----- ----- -0.313 RESID 6 (K): ----- 0.134 ----- ----- ----- -0.498 RESID 7 (L): ----- 0.016 ----- ----- ----- 0.403 RESID 8 (M): ----- 0.605 ----- ----- ----- 0.850 RESID 9 (K): ----- 0.403 ----- ----- ----- -0.081 RESID 10 (A): ----- 0.036 ----- ----- ----- 0.572 RESID 11 (F): ----- 0.056 ----- ----- ----- 0.830 RESID 12 (E): ----- 0.000 ----- ----- ----- 1.310 RESID 13 (S): ----- -0.363 ----- ----- ----- 0.146 RESID 14 (L): ----- 0.303 ----- ----- ----- 0.806 RESID 15 (K): ----- -0.018 ----- ----- ----- -0.204 RESID 16 (S): ----- 0.141 ----- ----- ----- -0.240 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 14 Average Difference: -0.126 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 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: 0.618 ppm Count: 14 Average Difference: -0.254 +/- 0.585 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.561 -0.025 RESID 3 (T): H 7.426 7.426 8.275 -0.849 RESID 4 (L): HA 4.366 4.366 4.180 0.186 RESID 4 (L): H 8.352 8.352 7.699 0.653 RESID 5 (E): HA 4.195 4.195 3.946 0.249 RESID 5 (E): H 8.198 8.198 8.617 -0.419 RESID 6 (K): HA 4.204 4.204 4.021 0.183 RESID 6 (K): H 7.899 7.899 8.083 -0.184 RESID 7 (L): HA 4.262 4.262 4.112 0.150 RESID 7 (L): H 8.138 8.138 7.822 0.316 RESID 8 (M): HA 4.487 4.487 4.009 0.478 RESID 8 (M): H 8.646 8.646 7.614 1.032 RESID 9 (K): HA 4.361 4.361 3.940 0.421 RESID 9 (K): H 8.232 8.232 7.886 0.346 RESID 10 (A): HA 4.350 4.350 4.175 0.175 RESID 10 (A): H 8.403 8.403 7.926 0.477 RESID 11 (F): HA 4.594 4.594 4.308 0.286 RESID 11 (F): H 8.685 8.685 7.271 1.414 RESID 12 (E): HA 4.592 4.592 4.570 0.022 RESID 12 (E): H 8.841 8.841 7.435 1.406 RESID 13 (S): HA 4.202 4.202 4.862 -0.660 RESID 13 (S): H 8.638 8.638 8.567 0.071 RESID 14 (L): HA 4.489 4.489 4.325 0.164 RESID 14 (L): H 8.286 8.286 8.063 0.223 RESID 15 (K): HA 4.410 4.410 3.942 0.468 RESID 15 (K): H 8.252 8.252 7.863 0.389 RESID 16 (S): HA 4.277 4.277 4.151 0.126 RESID 16 (S): H 8.146 8.146 7.424 0.722 N HA C CA CB H RESID 4 (L): ----- 0.186 ----- ----- ----- 0.653 RESID 5 (E): ----- 0.249 ----- ----- ----- -0.419 RESID 6 (K): ----- 0.183 ----- ----- ----- -0.184 RESID 7 (L): ----- 0.150 ----- ----- ----- 0.316 RESID 8 (M): ----- 0.478 ----- ----- ----- 1.032 RESID 9 (K): ----- 0.421 ----- ----- ----- 0.346 RESID 10 (A): ----- 0.175 ----- ----- ----- 0.477 RESID 11 (F): ----- 0.286 ----- ----- ----- 1.414 RESID 12 (E): ----- 0.022 ----- ----- ----- 1.406 RESID 13 (S): ----- -0.660 ----- ----- ----- 0.071 RESID 14 (L): ----- 0.164 ----- ----- ----- 0.223 RESID 15 (K): ----- 0.468 ----- ----- ----- 0.389 RESID 16 (S): ----- 0.126 ----- ----- ----- 0.722 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 14 Average Difference: -0.159 +/- 0.279 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: 0.735 ppm Count: 14 Average Difference: -0.400 +/- 0.641 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.573 -0.037 RESID 3 (T): H 7.426 7.426 7.976 -0.550 RESID 4 (L): HA 4.366 4.366 4.301 0.065 RESID 4 (L): H 8.352 8.352 7.930 0.422 RESID 5 (E): HA 4.195 4.195 4.057 0.138 RESID 5 (E): H 8.198 8.198 8.597 -0.399 RESID 6 (K): HA 4.204 4.204 4.056 0.148 RESID 6 (K): H 7.899 7.899 8.356 -0.457 RESID 7 (L): HA 4.262 4.262 4.161 0.101 RESID 7 (L): H 8.138 8.138 7.920 0.218 RESID 8 (M): HA 4.487 4.487 3.974 0.513 RESID 8 (M): H 8.646 8.646 7.036 1.610 RESID 9 (K): HA 4.361 4.361 3.941 0.420 RESID 9 (K): H 8.232 8.232 8.314 -0.082 RESID 10 (A): HA 4.350 4.350 4.194 0.156 RESID 10 (A): H 8.403 8.403 7.789 0.614 RESID 11 (F): HA 4.594 4.594 4.293 0.301 RESID 11 (F): H 8.685 8.685 7.241 1.444 RESID 12 (E): HA 4.592 4.592 4.474 0.118 RESID 12 (E): H 8.841 8.841 7.453 1.388 RESID 13 (S): HA 4.202 4.202 4.406 -0.204 RESID 13 (S): H 8.638 8.638 8.551 0.087 RESID 14 (L): HA 4.489 4.489 4.161 0.328 RESID 14 (L): H 8.286 8.286 8.079 0.207 RESID 15 (K): HA 4.410 4.410 4.482 -0.072 RESID 15 (K): H 8.252 8.252 8.419 -0.167 RESID 16 (S): HA 4.277 4.277 4.160 0.117 RESID 16 (S): H 8.146 8.146 8.294 -0.148 N HA C CA CB H RESID 4 (L): ----- 0.065 ----- ----- ----- 0.422 RESID 5 (E): ----- 0.138 ----- ----- ----- -0.399 RESID 6 (K): ----- 0.148 ----- ----- ----- -0.457 RESID 7 (L): ----- 0.101 ----- ----- ----- 0.218 RESID 8 (M): ----- 0.513 ----- ----- ----- 1.610 RESID 9 (K): ----- 0.420 ----- ----- ----- -0.082 RESID 10 (A): ----- 0.156 ----- ----- ----- 0.614 RESID 11 (F): ----- 0.301 ----- ----- ----- 1.444 RESID 12 (E): ----- 0.118 ----- ----- ----- 1.388 RESID 13 (S): ----- -0.204 ----- ----- ----- 0.087 RESID 14 (L): ----- 0.328 ----- ----- ----- 0.207 RESID 15 (K): ----- -0.072 ----- ----- ----- -0.167 RESID 16 (S): ----- 0.117 ----- ----- ----- -0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 14 Average Difference: -0.149 +/- 0.192 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: 0.755 ppm Count: 14 Average Difference: -0.299 +/- 0.720 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.576 -0.040 RESID 3 (T): H 7.426 7.426 8.486 -1.060 RESID 4 (L): HA 4.366 4.366 4.179 0.187 RESID 4 (L): H 8.352 8.352 7.817 0.535 RESID 5 (E): HA 4.195 4.195 3.967 0.228 RESID 5 (E): H 8.198 8.198 8.556 -0.358 RESID 6 (K): HA 4.204 4.204 3.995 0.209 RESID 6 (K): H 7.899 7.899 8.163 -0.264 RESID 7 (L): HA 4.262 4.262 4.114 0.148 RESID 7 (L): H 8.138 8.138 7.810 0.328 RESID 8 (M): HA 4.487 4.487 3.957 0.530 RESID 8 (M): H 8.646 8.646 7.574 1.072 RESID 9 (K): HA 4.361 4.361 3.944 0.417 RESID 9 (K): H 8.232 8.232 7.961 0.271 RESID 10 (A): HA 4.350 4.350 4.230 0.120 RESID 10 (A): H 8.403 8.403 7.961 0.442 RESID 11 (F): HA 4.594 4.594 4.389 0.205 RESID 11 (F): H 8.685 8.685 7.592 1.093 RESID 12 (E): HA 4.592 4.592 4.463 0.129 RESID 12 (E): H 8.841 8.841 7.529 1.312 RESID 13 (S): HA 4.202 4.202 4.393 -0.191 RESID 13 (S): H 8.638 8.638 8.661 -0.023 RESID 14 (L): HA 4.489 4.489 4.490 -0.001 RESID 14 (L): H 8.286 8.286 7.692 0.594 RESID 15 (K): HA 4.410 4.410 4.496 -0.086 RESID 15 (K): H 8.252 8.252 8.018 0.234 RESID 16 (S): HA 4.277 4.277 3.883 0.394 RESID 16 (S): H 8.146 8.146 7.290 0.856 N HA C CA CB H RESID 4 (L): ----- 0.187 ----- ----- ----- 0.535 RESID 5 (E): ----- 0.228 ----- ----- ----- -0.358 RESID 6 (K): ----- 0.209 ----- ----- ----- -0.264 RESID 7 (L): ----- 0.148 ----- ----- ----- 0.328 RESID 8 (M): ----- 0.530 ----- ----- ----- 1.072 RESID 9 (K): ----- 0.417 ----- ----- ----- 0.271 RESID 10 (A): ----- 0.120 ----- ----- ----- 0.442 RESID 11 (F): ----- 0.205 ----- ----- ----- 1.093 RESID 12 (E): ----- 0.129 ----- ----- ----- 1.312 RESID 13 (S): ----- -0.191 ----- ----- ----- -0.023 RESID 14 (L): ----- -0.001 ----- ----- ----- 0.594 RESID 15 (K): ----- -0.086 ----- ----- ----- 0.234 RESID 16 (S): ----- 0.394 ----- ----- ----- 0.856 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: 14 Average Difference: -0.161 +/- 0.200 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: 0.717 ppm Count: 14 Average Difference: -0.360 +/- 0.643 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.520 0.016 RESID 3 (T): H 7.426 7.426 8.245 -0.819 RESID 4 (L): HA 4.366 4.366 4.319 0.047 RESID 4 (L): H 8.352 8.352 7.412 0.940 RESID 5 (E): HA 4.195 4.195 3.882 0.313 RESID 5 (E): H 8.198 8.198 8.517 -0.319 RESID 6 (K): HA 4.204 4.204 4.020 0.184 RESID 6 (K): H 7.899 7.899 8.184 -0.285 RESID 7 (L): HA 4.262 4.262 4.105 0.157 RESID 7 (L): H 8.138 8.138 7.945 0.193 RESID 8 (M): HA 4.487 4.487 3.929 0.558 RESID 8 (M): H 8.646 8.646 7.053 1.593 RESID 9 (K): HA 4.361 4.361 3.907 0.454 RESID 9 (K): H 8.232 8.232 8.167 0.065 RESID 10 (A): HA 4.350 4.350 4.270 0.080 RESID 10 (A): H 8.403 8.403 7.784 0.619 RESID 11 (F): HA 4.594 4.594 4.332 0.262 RESID 11 (F): H 8.685 8.685 7.341 1.344 RESID 12 (E): HA 4.592 4.592 4.521 0.071 RESID 12 (E): H 8.841 8.841 7.590 1.251 RESID 13 (S): HA 4.202 4.202 4.412 -0.210 RESID 13 (S): H 8.638 8.638 8.522 0.116 RESID 14 (L): HA 4.489 4.489 4.119 0.370 RESID 14 (L): H 8.286 8.286 8.008 0.278 RESID 15 (K): HA 4.410 4.410 4.521 -0.111 RESID 15 (K): H 8.252 8.252 8.490 -0.238 RESID 16 (S): HA 4.277 4.277 4.179 0.098 RESID 16 (S): H 8.146 8.146 8.277 -0.131 N HA C CA CB H RESID 4 (L): ----- 0.047 ----- ----- ----- 0.940 RESID 5 (E): ----- 0.313 ----- ----- ----- -0.319 RESID 6 (K): ----- 0.184 ----- ----- ----- -0.285 RESID 7 (L): ----- 0.157 ----- ----- ----- 0.193 RESID 8 (M): ----- 0.558 ----- ----- ----- 1.593 RESID 9 (K): ----- 0.454 ----- ----- ----- 0.065 RESID 10 (A): ----- 0.080 ----- ----- ----- 0.619 RESID 11 (F): ----- 0.262 ----- ----- ----- 1.344 RESID 12 (E): ----- 0.071 ----- ----- ----- 1.251 RESID 13 (S): ----- -0.210 ----- ----- ----- 0.116 RESID 14 (L): ----- 0.370 ----- ----- ----- 0.278 RESID 15 (K): ----- -0.111 ----- ----- ----- -0.238 RESID 16 (S): ----- 0.098 ----- ----- ----- -0.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 14 Average Difference: -0.163 +/- 0.212 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: 0.767 ppm Count: 14 Average Difference: -0.329 +/- 0.719 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.456 0.080 RESID 3 (T): H 7.426 7.426 8.115 -0.689 RESID 4 (L): HA 4.366 4.366 4.010 0.356 RESID 4 (L): H 8.352 8.352 7.871 0.481 RESID 5 (E): HA 4.195 4.195 3.841 0.354 RESID 5 (E): H 8.198 8.198 8.797 -0.599 RESID 6 (K): HA 4.204 4.204 4.058 0.146 RESID 6 (K): H 7.899 7.899 8.133 -0.234 RESID 7 (L): HA 4.262 4.262 4.298 -0.036 RESID 7 (L): H 8.138 8.138 7.845 0.293 RESID 8 (M): HA 4.487 4.487 3.722 0.765 RESID 8 (M): H 8.646 8.646 8.098 0.548 RESID 9 (K): HA 4.361 4.361 3.902 0.459 RESID 9 (K): H 8.232 8.232 8.399 -0.167 RESID 10 (A): HA 4.350 4.350 4.399 -0.049 RESID 10 (A): H 8.403 8.403 8.176 0.227 RESID 11 (F): HA 4.594 4.594 4.501 0.093 RESID 11 (F): H 8.685 8.685 8.055 0.630 RESID 12 (E): HA 4.592 4.592 4.501 0.091 RESID 12 (E): H 8.841 8.841 7.665 1.176 RESID 13 (S): HA 4.202 4.202 4.470 -0.268 RESID 13 (S): H 8.638 8.638 8.659 -0.021 RESID 14 (L): HA 4.489 4.489 4.121 0.368 RESID 14 (L): H 8.286 8.286 7.691 0.595 RESID 15 (K): HA 4.410 4.410 4.548 -0.138 RESID 15 (K): H 8.252 8.252 8.426 -0.174 RESID 16 (S): HA 4.277 4.277 4.144 0.133 RESID 16 (S): H 8.146 8.146 8.175 -0.029 N HA C CA CB H RESID 4 (L): ----- 0.356 ----- ----- ----- 0.481 RESID 5 (E): ----- 0.354 ----- ----- ----- -0.599 RESID 6 (K): ----- 0.146 ----- ----- ----- -0.234 RESID 7 (L): ----- -0.036 ----- ----- ----- 0.293 RESID 8 (M): ----- 0.765 ----- ----- ----- 0.548 RESID 9 (K): ----- 0.459 ----- ----- ----- -0.167 RESID 10 (A): ----- -0.049 ----- ----- ----- 0.227 RESID 11 (F): ----- 0.093 ----- ----- ----- 0.630 RESID 12 (E): ----- 0.091 ----- ----- ----- 1.176 RESID 13 (S): ----- -0.268 ----- ----- ----- -0.021 RESID 14 (L): ----- 0.368 ----- ----- ----- 0.595 RESID 15 (K): ----- -0.138 ----- ----- ----- -0.174 RESID 16 (S): ----- 0.133 ----- ----- ----- -0.029 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 14 Average Difference: -0.168 +/- 0.270 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: 0.518 ppm Count: 14 Average Difference: -0.146 +/- 0.516 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.612 -0.076 RESID 3 (T): H 7.426 7.426 8.253 -0.827 RESID 4 (L): HA 4.366 4.366 4.188 0.178 RESID 4 (L): H 8.352 8.352 7.901 0.451 RESID 5 (E): HA 4.195 4.195 4.030 0.165 RESID 5 (E): H 8.198 8.198 8.548 -0.350 RESID 6 (K): HA 4.204 4.204 4.061 0.143 RESID 6 (K): H 7.899 7.899 8.338 -0.439 RESID 7 (L): HA 4.262 4.262 4.160 0.102 RESID 7 (L): H 8.138 8.138 7.915 0.223 RESID 8 (M): HA 4.487 4.487 3.950 0.537 RESID 8 (M): H 8.646 8.646 7.556 1.090 RESID 9 (K): HA 4.361 4.361 3.960 0.401 RESID 9 (K): H 8.232 8.232 8.129 0.103 RESID 10 (A): HA 4.350 4.350 4.143 0.207 RESID 10 (A): H 8.403 8.403 7.934 0.469 RESID 11 (F): HA 4.594 4.594 4.352 0.242 RESID 11 (F): H 8.685 8.685 7.275 1.410 RESID 12 (E): HA 4.592 4.592 4.526 0.066 RESID 12 (E): H 8.841 8.841 7.567 1.274 RESID 13 (S): HA 4.202 4.202 4.707 -0.505 RESID 13 (S): H 8.638 8.638 8.773 -0.135 RESID 14 (L): HA 4.489 4.489 4.411 0.078 RESID 14 (L): H 8.286 8.286 7.888 0.398 RESID 15 (K): HA 4.410 4.410 3.982 0.428 RESID 15 (K): H 8.252 8.252 7.876 0.376 RESID 16 (S): HA 4.277 4.277 4.163 0.114 RESID 16 (S): H 8.146 8.146 7.486 0.660 N HA C CA CB H RESID 4 (L): ----- 0.178 ----- ----- ----- 0.451 RESID 5 (E): ----- 0.165 ----- ----- ----- -0.350 RESID 6 (K): ----- 0.143 ----- ----- ----- -0.439 RESID 7 (L): ----- 0.102 ----- ----- ----- 0.223 RESID 8 (M): ----- 0.537 ----- ----- ----- 1.090 RESID 9 (K): ----- 0.401 ----- ----- ----- 0.103 RESID 10 (A): ----- 0.207 ----- ----- ----- 0.469 RESID 11 (F): ----- 0.242 ----- ----- ----- 1.410 RESID 12 (E): ----- 0.066 ----- ----- ----- 1.274 RESID 13 (S): ----- -0.505 ----- ----- ----- -0.135 RESID 14 (L): ----- 0.078 ----- ----- ----- 0.398 RESID 15 (K): ----- 0.428 ----- ----- ----- 0.376 RESID 16 (S): ----- 0.114 ----- ----- ----- 0.660 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 14 Average Difference: -0.148 +/- 0.248 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: 0.709 ppm Count: 14 Average Difference: -0.336 +/- 0.648 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.596 -0.060 RESID 3 (T): H 7.426 7.426 8.112 -0.686 RESID 4 (L): HA 4.366 4.366 4.111 0.255 RESID 4 (L): H 8.352 8.352 7.806 0.546 RESID 5 (E): HA 4.195 4.195 3.948 0.247 RESID 5 (E): H 8.198 8.198 8.491 -0.293 RESID 6 (K): HA 4.204 4.204 4.113 0.091 RESID 6 (K): H 7.899 7.899 8.120 -0.221 RESID 7 (L): HA 4.262 4.262 4.589 -0.327 RESID 7 (L): H 8.138 8.138 7.912 0.226 RESID 8 (M): HA 4.487 4.487 3.819 0.668 RESID 8 (M): H 8.646 8.646 8.813 -0.167 RESID 9 (K): HA 4.361 4.361 4.090 0.271 RESID 9 (K): H 8.232 8.232 8.258 -0.026 RESID 10 (A): HA 4.350 4.350 4.383 -0.033 RESID 10 (A): H 8.403 8.403 7.506 0.897 RESID 11 (F): HA 4.594 4.594 4.614 -0.020 RESID 11 (F): H 8.685 8.685 8.446 0.239 RESID 12 (E): HA 4.592 4.592 4.687 -0.095 RESID 12 (E): H 8.841 8.841 7.612 1.229 RESID 13 (S): HA 4.202 4.202 4.518 -0.316 RESID 13 (S): H 8.638 8.638 8.458 0.180 RESID 14 (L): HA 4.489 4.489 4.065 0.424 RESID 14 (L): H 8.286 8.286 7.612 0.674 RESID 15 (K): HA 4.410 4.410 3.945 0.465 RESID 15 (K): H 8.252 8.252 7.854 0.398 RESID 16 (S): HA 4.277 4.277 4.173 0.104 RESID 16 (S): H 8.146 8.146 7.558 0.588 N HA C CA CB H RESID 4 (L): ----- 0.255 ----- ----- ----- 0.546 RESID 5 (E): ----- 0.247 ----- ----- ----- -0.293 RESID 6 (K): ----- 0.091 ----- ----- ----- -0.221 RESID 7 (L): ----- -0.327 ----- ----- ----- 0.226 RESID 8 (M): ----- 0.668 ----- ----- ----- -0.167 RESID 9 (K): ----- 0.271 ----- ----- ----- -0.026 RESID 10 (A): ----- -0.033 ----- ----- ----- 0.897 RESID 11 (F): ----- -0.020 ----- ----- ----- 0.239 RESID 12 (E): ----- -0.095 ----- ----- ----- 1.229 RESID 13 (S): ----- -0.316 ----- ----- ----- 0.180 RESID 14 (L): ----- 0.424 ----- ----- ----- 0.674 RESID 15 (K): ----- 0.465 ----- ----- ----- 0.398 RESID 16 (S): ----- 0.104 ----- ----- ----- 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: 0.303 ppm Count: 14 Average Difference: -0.120 +/- 0.288 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: 0.557 ppm Count: 14 Average Difference: -0.256 +/- 0.514 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.002 0.534 RESID 3 (T): H 7.426 7.426 8.187 -0.761 RESID 4 (L): HA 4.366 4.366 3.983 0.383 RESID 4 (L): H 8.352 8.352 7.988 0.364 RESID 5 (E): HA 4.195 4.195 3.958 0.237 RESID 5 (E): H 8.198 8.198 8.680 -0.482 RESID 6 (K): HA 4.204 4.204 4.066 0.138 RESID 6 (K): H 7.899 7.899 8.169 -0.270 RESID 7 (L): HA 4.262 4.262 4.156 0.106 RESID 7 (L): H 8.138 8.138 7.819 0.319 RESID 8 (M): HA 4.487 4.487 3.909 0.578 RESID 8 (M): H 8.646 8.646 7.939 0.707 RESID 9 (K): HA 4.361 4.361 3.961 0.400 RESID 9 (K): H 8.232 8.232 7.684 0.548 RESID 10 (A): HA 4.350 4.350 4.143 0.207 RESID 10 (A): H 8.403 8.403 7.968 0.435 RESID 11 (F): HA 4.594 4.594 4.370 0.224 RESID 11 (F): H 8.685 8.685 7.350 1.335 RESID 12 (E): HA 4.592 4.592 4.536 0.056 RESID 12 (E): H 8.841 8.841 7.508 1.333 RESID 13 (S): HA 4.202 4.202 4.521 -0.319 RESID 13 (S): H 8.638 8.638 8.830 -0.192 RESID 14 (L): HA 4.489 4.489 4.573 -0.084 RESID 14 (L): H 8.286 8.286 7.950 0.336 RESID 15 (K): HA 4.410 4.410 4.100 0.310 RESID 15 (K): H 8.252 8.252 7.623 0.629 RESID 16 (S): HA 4.277 4.277 4.207 0.070 RESID 16 (S): H 8.146 8.146 7.393 0.753 N HA C CA CB H RESID 4 (L): ----- 0.383 ----- ----- ----- 0.364 RESID 5 (E): ----- 0.237 ----- ----- ----- -0.482 RESID 6 (K): ----- 0.138 ----- ----- ----- -0.270 RESID 7 (L): ----- 0.106 ----- ----- ----- 0.319 RESID 8 (M): ----- 0.578 ----- ----- ----- 0.707 RESID 9 (K): ----- 0.400 ----- ----- ----- 0.548 RESID 10 (A): ----- 0.207 ----- ----- ----- 0.435 RESID 11 (F): ----- 0.224 ----- ----- ----- 1.335 RESID 12 (E): ----- 0.056 ----- ----- ----- 1.333 RESID 13 (S): ----- -0.319 ----- ----- ----- -0.192 RESID 14 (L): ----- -0.084 ----- ----- ----- 0.336 RESID 15 (K): ----- 0.310 ----- ----- ----- 0.629 RESID 16 (S): ----- 0.070 ----- ----- ----- 0.753 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 14 Average Difference: -0.203 +/- 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: 0.696 ppm Count: 14 Average Difference: -0.361 +/- 0.617 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.335 0.201 RESID 3 (T): H 7.426 7.426 8.247 -0.821 RESID 4 (L): HA 4.366 4.366 4.123 0.243 RESID 4 (L): H 8.352 8.352 8.183 0.169 RESID 5 (E): HA 4.195 4.195 3.994 0.201 RESID 5 (E): H 8.198 8.198 8.475 -0.277 RESID 6 (K): HA 4.204 4.204 4.067 0.137 RESID 6 (K): H 7.899 7.899 8.284 -0.385 RESID 7 (L): HA 4.262 4.262 4.257 0.005 RESID 7 (L): H 8.138 8.138 7.840 0.298 RESID 8 (M): HA 4.487 4.487 3.848 0.639 RESID 8 (M): H 8.646 8.646 7.969 0.677 RESID 9 (K): HA 4.361 4.361 3.871 0.490 RESID 9 (K): H 8.232 8.232 8.187 0.045 RESID 10 (A): HA 4.350 4.350 4.225 0.125 RESID 10 (A): H 8.403 8.403 8.200 0.203 RESID 11 (F): HA 4.594 4.594 4.453 0.141 RESID 11 (F): H 8.685 8.685 7.703 0.982 RESID 12 (E): HA 4.592 4.592 4.572 0.020 RESID 12 (E): H 8.841 8.841 7.480 1.361 RESID 13 (S): HA 4.202 4.202 4.794 -0.592 RESID 13 (S): H 8.638 8.638 8.675 -0.037 RESID 14 (L): HA 4.489 4.489 4.317 0.172 RESID 14 (L): H 8.286 8.286 7.540 0.746 RESID 15 (K): HA 4.410 4.410 3.926 0.484 RESID 15 (K): H 8.252 8.252 7.863 0.389 RESID 16 (S): HA 4.277 4.277 4.178 0.099 RESID 16 (S): H 8.146 8.146 7.339 0.807 N HA C CA CB H RESID 4 (L): ----- 0.243 ----- ----- ----- 0.169 RESID 5 (E): ----- 0.201 ----- ----- ----- -0.277 RESID 6 (K): ----- 0.137 ----- ----- ----- -0.385 RESID 7 (L): ----- 0.005 ----- ----- ----- 0.298 RESID 8 (M): ----- 0.639 ----- ----- ----- 0.677 RESID 9 (K): ----- 0.490 ----- ----- ----- 0.045 RESID 10 (A): ----- 0.125 ----- ----- ----- 0.203 RESID 11 (F): ----- 0.141 ----- ----- ----- 0.982 RESID 12 (E): ----- 0.020 ----- ----- ----- 1.361 RESID 13 (S): ----- -0.592 ----- ----- ----- -0.037 RESID 14 (L): ----- 0.172 ----- ----- ----- 0.746 RESID 15 (K): ----- 0.484 ----- ----- ----- 0.389 RESID 16 (S): ----- 0.099 ----- ----- ----- 0.807 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 14 Average Difference: -0.169 +/- 0.287 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: 14 Average Difference: -0.297 +/- 0.586 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.166 0.370 RESID 3 (T): H 7.426 7.426 7.921 -0.495 RESID 4 (L): HA 4.366 4.366 4.190 0.176 RESID 4 (L): H 8.352 8.352 7.877 0.475 RESID 5 (E): HA 4.195 4.195 3.988 0.207 RESID 5 (E): H 8.198 8.198 8.532 -0.334 RESID 6 (K): HA 4.204 4.204 4.058 0.146 RESID 6 (K): H 7.899 7.899 8.286 -0.387 RESID 7 (L): HA 4.262 4.262 4.239 0.024 RESID 7 (L): H 8.138 8.138 7.852 0.286 RESID 8 (M): HA 4.487 4.487 3.792 0.695 RESID 8 (M): H 8.646 8.646 8.263 0.383 RESID 9 (K): HA 4.361 4.361 3.910 0.451 RESID 9 (K): H 8.232 8.232 8.048 0.184 RESID 10 (A): HA 4.350 4.350 4.206 0.144 RESID 10 (A): H 8.403 8.403 8.203 0.200 RESID 11 (F): HA 4.594 4.594 4.414 0.180 RESID 11 (F): H 8.685 8.685 7.843 0.842 RESID 12 (E): HA 4.592 4.592 4.519 0.073 RESID 12 (E): H 8.841 8.841 7.575 1.266 RESID 13 (S): HA 4.202 4.202 4.719 -0.517 RESID 13 (S): H 8.638 8.638 8.752 -0.114 RESID 14 (L): HA 4.489 4.489 4.304 0.185 RESID 14 (L): H 8.286 8.286 7.466 0.820 RESID 15 (K): HA 4.410 4.410 3.910 0.500 RESID 15 (K): H 8.252 8.252 7.996 0.256 RESID 16 (S): HA 4.277 4.277 4.175 0.102 RESID 16 (S): H 8.146 8.146 7.554 0.592 N HA C CA CB H RESID 4 (L): ----- 0.176 ----- ----- ----- 0.475 RESID 5 (E): ----- 0.207 ----- ----- ----- -0.334 RESID 6 (K): ----- 0.146 ----- ----- ----- -0.387 RESID 7 (L): ----- 0.024 ----- ----- ----- 0.286 RESID 8 (M): ----- 0.695 ----- ----- ----- 0.383 RESID 9 (K): ----- 0.451 ----- ----- ----- 0.184 RESID 10 (A): ----- 0.144 ----- ----- ----- 0.200 RESID 11 (F): ----- 0.180 ----- ----- ----- 0.842 RESID 12 (E): ----- 0.073 ----- ----- ----- 1.266 RESID 13 (S): ----- -0.517 ----- ----- ----- -0.114 RESID 14 (L): ----- 0.185 ----- ----- ----- 0.820 RESID 15 (K): ----- 0.500 ----- ----- ----- 0.256 RESID 16 (S): ----- 0.102 ----- ----- ----- 0.592 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 14 Average Difference: -0.195 +/- 0.278 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: 0.564 ppm Count: 14 Average Difference: -0.284 +/- 0.505 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.379 0.157 RESID 3 (T): H 7.426 7.426 8.373 -0.947 RESID 4 (L): HA 4.366 4.366 4.431 -0.065 RESID 4 (L): H 8.352 8.352 8.097 0.255 RESID 5 (E): HA 4.195 4.195 4.026 0.169 RESID 5 (E): H 8.198 8.198 8.514 -0.316 RESID 6 (K): HA 4.204 4.204 4.051 0.153 RESID 6 (K): H 7.899 7.899 8.270 -0.371 RESID 7 (L): HA 4.262 4.262 4.209 0.053 RESID 7 (L): H 8.138 8.138 7.861 0.277 RESID 8 (M): HA 4.487 4.487 3.955 0.532 RESID 8 (M): H 8.646 8.646 7.826 0.820 RESID 9 (K): HA 4.361 4.361 3.879 0.482 RESID 9 (K): H 8.232 8.232 8.117 0.115 RESID 10 (A): HA 4.350 4.350 4.124 0.226 RESID 10 (A): H 8.403 8.403 8.087 0.316 RESID 11 (F): HA 4.594 4.594 4.434 0.160 RESID 11 (F): H 8.685 8.685 7.502 1.183 RESID 12 (E): HA 4.592 4.592 4.611 -0.019 RESID 12 (E): H 8.841 8.841 7.536 1.305 RESID 13 (S): HA 4.202 4.202 4.876 -0.674 RESID 13 (S): H 8.638 8.638 8.623 0.015 RESID 14 (L): HA 4.489 4.489 4.458 0.031 RESID 14 (L): H 8.286 8.286 7.603 0.683 RESID 15 (K): HA 4.410 4.410 4.048 0.362 RESID 15 (K): H 8.252 8.252 8.191 0.061 RESID 16 (S): HA 4.277 4.277 4.198 0.079 RESID 16 (S): H 8.146 8.146 7.103 1.044 N HA C CA CB H RESID 4 (L): ----- -0.065 ----- ----- ----- 0.255 RESID 5 (E): ----- 0.169 ----- ----- ----- -0.316 RESID 6 (K): ----- 0.153 ----- ----- ----- -0.371 RESID 7 (L): ----- 0.053 ----- ----- ----- 0.277 RESID 8 (M): ----- 0.532 ----- ----- ----- 0.820 RESID 9 (K): ----- 0.482 ----- ----- ----- 0.115 RESID 10 (A): ----- 0.226 ----- ----- ----- 0.316 RESID 11 (F): ----- 0.160 ----- ----- ----- 1.183 RESID 12 (E): ----- -0.019 ----- ----- ----- 1.305 RESID 13 (S): ----- -0.674 ----- ----- ----- 0.015 RESID 14 (L): ----- 0.031 ----- ----- ----- 0.683 RESID 15 (K): ----- 0.362 ----- ----- ----- 0.061 RESID 16 (S): ----- 0.079 ----- ----- ----- 1.044 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 14 Average Difference: -0.118 +/- 0.287 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: 0.693 ppm Count: 14 Average Difference: -0.317 +/- 0.639 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.502 0.034 RESID 3 (T): H 7.426 7.426 7.884 -0.458 RESID 4 (L): HA 4.366 4.366 4.066 0.300 RESID 4 (L): H 8.352 8.352 7.718 0.634 RESID 5 (E): HA 4.195 4.195 3.899 0.296 RESID 5 (E): H 8.198 8.198 8.591 -0.393 RESID 6 (K): HA 4.204 4.204 4.049 0.155 RESID 6 (K): H 7.899 7.899 8.214 -0.315 RESID 7 (L): HA 4.262 4.262 4.147 0.115 RESID 7 (L): H 8.138 8.138 7.657 0.481 RESID 8 (M): HA 4.487 4.487 4.015 0.472 RESID 8 (M): H 8.646 8.646 7.598 1.048 RESID 9 (K): HA 4.361 4.361 3.949 0.412 RESID 9 (K): H 8.232 8.232 8.132 0.100 RESID 10 (A): HA 4.350 4.350 4.160 0.190 RESID 10 (A): H 8.403 8.403 8.138 0.265 RESID 11 (F): HA 4.594 4.594 4.439 0.155 RESID 11 (F): H 8.685 8.685 7.453 1.232 RESID 12 (E): HA 4.592 4.592 4.578 0.014 RESID 12 (E): H 8.841 8.841 7.489 1.352 RESID 13 (S): HA 4.202 4.202 4.537 -0.335 RESID 13 (S): H 8.638 8.638 8.678 -0.040 RESID 14 (L): HA 4.489 4.489 4.620 -0.131 RESID 14 (L): H 8.286 8.286 7.853 0.433 RESID 15 (K): HA 4.410 4.410 4.114 0.296 RESID 15 (K): H 8.252 8.252 7.672 0.580 RESID 16 (S): HA 4.277 4.277 4.202 0.075 RESID 16 (S): H 8.146 8.146 7.426 0.720 N HA C CA CB H RESID 4 (L): ----- 0.300 ----- ----- ----- 0.634 RESID 5 (E): ----- 0.296 ----- ----- ----- -0.393 RESID 6 (K): ----- 0.155 ----- ----- ----- -0.315 RESID 7 (L): ----- 0.115 ----- ----- ----- 0.481 RESID 8 (M): ----- 0.472 ----- ----- ----- 1.048 RESID 9 (K): ----- 0.412 ----- ----- ----- 0.100 RESID 10 (A): ----- 0.190 ----- ----- ----- 0.265 RESID 11 (F): ----- 0.155 ----- ----- ----- 1.232 RESID 12 (E): ----- 0.014 ----- ----- ----- 1.352 RESID 13 (S): ----- -0.335 ----- ----- ----- -0.040 RESID 14 (L): ----- -0.131 ----- ----- ----- 0.433 RESID 15 (K): ----- 0.296 ----- ----- ----- 0.580 RESID 16 (S): ----- 0.075 ----- ----- ----- 0.720 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 14 Average Difference: -0.146 +/- 0.213 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: 0.690 ppm Count: 14 Average Difference: -0.403 +/- 0.582 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.582 -0.046 RESID 3 (T): H 7.426 7.426 8.145 -0.719 RESID 4 (L): HA 4.366 4.366 4.282 0.084 RESID 4 (L): H 8.352 8.352 7.853 0.499 RESID 5 (E): HA 4.195 4.195 4.003 0.192 RESID 5 (E): H 8.198 8.198 8.606 -0.408 RESID 6 (K): HA 4.204 4.204 4.030 0.174 RESID 6 (K): H 7.899 7.899 8.114 -0.215 RESID 7 (L): HA 4.262 4.262 4.200 0.062 RESID 7 (L): H 8.138 8.138 7.835 0.303 RESID 8 (M): HA 4.487 4.487 3.979 0.508 RESID 8 (M): H 8.646 8.646 7.823 0.823 RESID 9 (K): HA 4.361 4.361 3.942 0.419 RESID 9 (K): H 8.232 8.232 7.927 0.305 RESID 10 (A): HA 4.350 4.350 4.093 0.257 RESID 10 (A): H 8.403 8.403 8.032 0.371 RESID 11 (F): HA 4.594 4.594 4.264 0.330 RESID 11 (F): H 8.685 8.685 7.092 1.593 RESID 12 (E): HA 4.592 4.592 4.676 -0.084 RESID 12 (E): H 8.841 8.841 7.405 1.436 RESID 13 (S): HA 4.202 4.202 4.536 -0.334 RESID 13 (S): H 8.638 8.638 8.624 0.014 RESID 14 (L): HA 4.489 4.489 4.031 0.458 RESID 14 (L): H 8.286 8.286 8.025 0.261 RESID 15 (K): HA 4.410 4.410 3.994 0.416 RESID 15 (K): H 8.252 8.252 7.224 1.028 RESID 16 (S): HA 4.277 4.277 4.169 0.108 RESID 16 (S): H 8.146 8.146 7.133 1.013 N HA C CA CB H RESID 4 (L): ----- 0.084 ----- ----- ----- 0.499 RESID 5 (E): ----- 0.192 ----- ----- ----- -0.408 RESID 6 (K): ----- 0.174 ----- ----- ----- -0.215 RESID 7 (L): ----- 0.062 ----- ----- ----- 0.303 RESID 8 (M): ----- 0.508 ----- ----- ----- 0.823 RESID 9 (K): ----- 0.419 ----- ----- ----- 0.305 RESID 10 (A): ----- 0.257 ----- ----- ----- 0.371 RESID 11 (F): ----- 0.330 ----- ----- ----- 1.593 RESID 12 (E): ----- -0.084 ----- ----- ----- 1.436 RESID 13 (S): ----- -0.334 ----- ----- ----- 0.014 RESID 14 (L): ----- 0.458 ----- ----- ----- 0.261 RESID 15 (K): ----- 0.416 ----- ----- ----- 1.028 RESID 16 (S): ----- 0.108 ----- ----- ----- 1.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 14 Average Difference: -0.182 +/- 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: 0.790 ppm Count: 14 Average Difference: -0.450 +/- 0.673 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.563 -0.027 RESID 3 (T): H 7.426 7.426 7.927 -0.501 RESID 4 (L): HA 4.366 4.366 4.442 -0.076 RESID 4 (L): H 8.352 8.352 7.847 0.505 RESID 5 (E): HA 4.195 4.195 3.958 0.237 RESID 5 (E): H 8.198 8.198 8.410 -0.212 RESID 6 (K): HA 4.204 4.204 4.030 0.174 RESID 6 (K): H 7.899 7.899 8.095 -0.196 RESID 7 (L): HA 4.262 4.262 4.181 0.081 RESID 7 (L): H 8.138 8.138 7.779 0.359 RESID 8 (M): HA 4.487 4.487 3.963 0.524 RESID 8 (M): H 8.646 8.646 8.010 0.636 RESID 9 (K): HA 4.361 4.361 4.007 0.354 RESID 9 (K): H 8.232 8.232 7.783 0.449 RESID 10 (A): HA 4.350 4.350 4.140 0.210 RESID 10 (A): H 8.403 8.403 7.931 0.472 RESID 11 (F): HA 4.594 4.594 4.410 0.184 RESID 11 (F): H 8.685 8.685 7.566 1.119 RESID 12 (E): HA 4.592 4.592 4.567 0.025 RESID 12 (E): H 8.841 8.841 7.508 1.333 RESID 13 (S): HA 4.202 4.202 4.826 -0.624 RESID 13 (S): H 8.638 8.638 8.720 -0.082 RESID 14 (L): HA 4.489 4.489 4.468 0.021 RESID 14 (L): H 8.286 8.286 7.668 0.618 RESID 15 (K): HA 4.410 4.410 4.029 0.381 RESID 15 (K): H 8.252 8.252 8.084 0.168 RESID 16 (S): HA 4.277 4.277 4.185 0.092 RESID 16 (S): H 8.146 8.146 7.568 0.578 N HA C CA CB H RESID 4 (L): ----- -0.076 ----- ----- ----- 0.505 RESID 5 (E): ----- 0.237 ----- ----- ----- -0.212 RESID 6 (K): ----- 0.174 ----- ----- ----- -0.196 RESID 7 (L): ----- 0.081 ----- ----- ----- 0.359 RESID 8 (M): ----- 0.524 ----- ----- ----- 0.636 RESID 9 (K): ----- 0.354 ----- ----- ----- 0.449 RESID 10 (A): ----- 0.210 ----- ----- ----- 0.472 RESID 11 (F): ----- 0.184 ----- ----- ----- 1.119 RESID 12 (E): ----- 0.025 ----- ----- ----- 1.333 RESID 13 (S): ----- -0.624 ----- ----- ----- -0.082 RESID 14 (L): ----- 0.021 ----- ----- ----- 0.618 RESID 15 (K): ----- 0.381 ----- ----- ----- 0.168 RESID 16 (S): ----- 0.092 ----- ----- ----- 0.578 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 14 Average Difference: -0.111 +/- 0.270 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: 0.617 ppm Count: 14 Average Difference: -0.375 +/- 0.508 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.167 0.369 RESID 3 (T): H 7.426 7.426 7.935 -0.509 RESID 4 (L): HA 4.366 4.366 4.236 0.130 RESID 4 (L): H 8.352 8.352 7.851 0.501 RESID 5 (E): HA 4.195 4.195 3.987 0.208 RESID 5 (E): H 8.198 8.198 8.446 -0.248 RESID 6 (K): HA 4.204 4.204 4.060 0.144 RESID 6 (K): H 7.899 7.899 8.346 -0.447 RESID 7 (L): HA 4.262 4.262 4.214 0.048 RESID 7 (L): H 8.138 8.138 7.922 0.216 RESID 8 (M): HA 4.487 4.487 3.937 0.550 RESID 8 (M): H 8.646 8.646 7.204 1.442 RESID 9 (K): HA 4.361 4.361 3.933 0.428 RESID 9 (K): H 8.232 8.232 8.350 -0.118 RESID 10 (A): HA 4.350 4.350 4.245 0.105 RESID 10 (A): H 8.403 8.403 7.889 0.514 RESID 11 (F): HA 4.594 4.594 4.432 0.162 RESID 11 (F): H 8.685 8.685 7.413 1.272 RESID 12 (E): HA 4.592 4.592 4.573 0.019 RESID 12 (E): H 8.841 8.841 7.417 1.424 RESID 13 (S): HA 4.202 4.202 4.419 -0.217 RESID 13 (S): H 8.638 8.638 8.698 -0.060 RESID 14 (L): HA 4.489 4.489 4.130 0.359 RESID 14 (L): H 8.286 8.286 7.639 0.647 RESID 15 (K): HA 4.410 4.410 4.601 -0.191 RESID 15 (K): H 8.252 8.252 8.427 -0.175 RESID 16 (S): HA 4.277 4.277 4.171 0.106 RESID 16 (S): H 8.146 8.146 8.210 -0.064 N HA C CA CB H RESID 4 (L): ----- 0.130 ----- ----- ----- 0.501 RESID 5 (E): ----- 0.208 ----- ----- ----- -0.248 RESID 6 (K): ----- 0.144 ----- ----- ----- -0.447 RESID 7 (L): ----- 0.048 ----- ----- ----- 0.216 RESID 8 (M): ----- 0.550 ----- ----- ----- 1.442 RESID 9 (K): ----- 0.428 ----- ----- ----- -0.118 RESID 10 (A): ----- 0.105 ----- ----- ----- 0.514 RESID 11 (F): ----- 0.162 ----- ----- ----- 1.272 RESID 12 (E): ----- 0.019 ----- ----- ----- 1.424 RESID 13 (S): ----- -0.217 ----- ----- ----- -0.060 RESID 14 (L): ----- 0.359 ----- ----- ----- 0.647 RESID 15 (K): ----- -0.191 ----- ----- ----- -0.175 RESID 16 (S): ----- 0.106 ----- ----- ----- -0.064 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 14 Average Difference: -0.159 +/- 0.217 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: 0.721 ppm Count: 14 Average Difference: -0.314 +/- 0.674 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.056 0.480 RESID 3 (T): H 7.426 7.426 7.863 -0.437 RESID 4 (L): HA 4.366 4.366 4.096 0.270 RESID 4 (L): H 8.352 8.352 7.910 0.442 RESID 5 (E): HA 4.195 4.195 3.931 0.264 RESID 5 (E): H 8.198 8.198 8.670 -0.472 RESID 6 (K): HA 4.204 4.204 4.075 0.129 RESID 6 (K): H 7.899 7.899 8.288 -0.389 RESID 7 (L): HA 4.262 4.262 4.218 0.044 RESID 7 (L): H 8.138 8.138 7.889 0.249 RESID 8 (M): HA 4.487 4.487 3.892 0.595 RESID 8 (M): H 8.646 8.646 7.927 0.719 RESID 9 (K): HA 4.361 4.361 3.959 0.402 RESID 9 (K): H 8.232 8.232 7.970 0.262 RESID 10 (A): HA 4.350 4.350 4.155 0.195 RESID 10 (A): H 8.403 8.403 8.235 0.168 RESID 11 (F): HA 4.594 4.594 4.419 0.175 RESID 11 (F): H 8.685 8.685 7.454 1.231 RESID 12 (E): HA 4.592 4.592 4.597 -0.005 RESID 12 (E): H 8.841 8.841 7.515 1.326 RESID 13 (S): HA 4.202 4.202 4.631 -0.429 RESID 13 (S): H 8.638 8.638 8.581 0.057 RESID 14 (L): HA 4.489 4.489 4.572 -0.083 RESID 14 (L): H 8.286 8.286 7.772 0.514 RESID 15 (K): HA 4.410 4.410 4.082 0.328 RESID 15 (K): H 8.252 8.252 8.415 -0.163 RESID 16 (S): HA 4.277 4.277 4.189 0.088 RESID 16 (S): H 8.146 8.146 7.465 0.681 N HA C CA CB H RESID 4 (L): ----- 0.270 ----- ----- ----- 0.442 RESID 5 (E): ----- 0.264 ----- ----- ----- -0.472 RESID 6 (K): ----- 0.129 ----- ----- ----- -0.389 RESID 7 (L): ----- 0.044 ----- ----- ----- 0.249 RESID 8 (M): ----- 0.595 ----- ----- ----- 0.719 RESID 9 (K): ----- 0.402 ----- ----- ----- 0.262 RESID 10 (A): ----- 0.195 ----- ----- ----- 0.168 RESID 11 (F): ----- 0.175 ----- ----- ----- 1.231 RESID 12 (E): ----- -0.005 ----- ----- ----- 1.326 RESID 13 (S): ----- -0.429 ----- ----- ----- 0.057 RESID 14 (L): ----- -0.083 ----- ----- ----- 0.514 RESID 15 (K): ----- 0.328 ----- ----- ----- -0.163 RESID 16 (S): ----- 0.088 ----- ----- ----- 0.681 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 14 Average Difference: -0.175 +/- 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: 0.625 ppm Count: 14 Average Difference: -0.299 +/- 0.569 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.658 -0.122 RESID 3 (T): H 7.426 7.426 7.799 -0.373 RESID 4 (L): HA 4.366 4.366 4.296 0.070 RESID 4 (L): H 8.352 8.352 7.756 0.596 RESID 5 (E): HA 4.195 4.195 4.029 0.166 RESID 5 (E): H 8.198 8.198 8.633 -0.435 RESID 6 (K): HA 4.204 4.204 4.045 0.159 RESID 6 (K): H 7.899 7.899 8.325 -0.426 RESID 7 (L): HA 4.262 4.262 4.289 -0.027 RESID 7 (L): H 8.138 8.138 7.920 0.218 RESID 8 (M): HA 4.487 4.487 4.174 0.313 RESID 8 (M): H 8.646 8.646 7.741 0.905 RESID 9 (K): HA 4.361 4.361 3.873 0.488 RESID 9 (K): H 8.232 8.232 8.321 -0.089 RESID 10 (A): HA 4.350 4.350 4.148 0.202 RESID 10 (A): H 8.403 8.403 7.905 0.498 RESID 11 (F): HA 4.594 4.594 4.242 0.352 RESID 11 (F): H 8.685 8.685 7.148 1.537 RESID 12 (E): HA 4.592 4.592 4.353 0.239 RESID 12 (E): H 8.841 8.841 7.481 1.360 RESID 13 (S): HA 4.202 4.202 4.383 -0.181 RESID 13 (S): H 8.638 8.638 8.509 0.129 RESID 14 (L): HA 4.489 4.489 4.126 0.363 RESID 14 (L): H 8.286 8.286 7.929 0.357 RESID 15 (K): HA 4.410 4.410 4.450 -0.040 RESID 15 (K): H 8.252 8.252 8.461 -0.209 RESID 16 (S): HA 4.277 4.277 4.149 0.128 RESID 16 (S): H 8.146 8.146 8.306 -0.160 N HA C CA CB H RESID 4 (L): ----- 0.070 ----- ----- ----- 0.596 RESID 5 (E): ----- 0.166 ----- ----- ----- -0.435 RESID 6 (K): ----- 0.159 ----- ----- ----- -0.426 RESID 7 (L): ----- -0.027 ----- ----- ----- 0.218 RESID 8 (M): ----- 0.313 ----- ----- ----- 0.905 RESID 9 (K): ----- 0.488 ----- ----- ----- -0.089 RESID 10 (A): ----- 0.202 ----- ----- ----- 0.498 RESID 11 (F): ----- 0.352 ----- ----- ----- 1.537 RESID 12 (E): ----- 0.239 ----- ----- ----- 1.360 RESID 13 (S): ----- -0.181 ----- ----- ----- 0.129 RESID 14 (L): ----- 0.363 ----- ----- ----- 0.357 RESID 15 (K): ----- -0.040 ----- ----- ----- -0.209 RESID 16 (S): ----- 0.128 ----- ----- ----- -0.160 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 14 Average Difference: -0.151 +/- 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: 0.677 ppm Count: 14 Average Difference: -0.279 +/- 0.640 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.467 0.069 RESID 3 (T): H 7.426 7.426 8.266 -0.840 RESID 4 (L): HA 4.366 4.366 4.122 0.244 RESID 4 (L): H 8.352 8.352 7.730 0.622 RESID 5 (E): HA 4.195 4.195 3.924 0.271 RESID 5 (E): H 8.198 8.198 8.633 -0.435 RESID 6 (K): HA 4.204 4.204 4.069 0.135 RESID 6 (K): H 7.899 7.899 8.150 -0.251 RESID 7 (L): HA 4.262 4.262 4.347 -0.085 RESID 7 (L): H 8.138 8.138 7.784 0.354 RESID 8 (M): HA 4.487 4.487 3.947 0.540 RESID 8 (M): H 8.646 8.646 8.279 0.367 RESID 9 (K): HA 4.361 4.361 3.923 0.438 RESID 9 (K): H 8.232 8.232 7.915 0.317 RESID 10 (A): HA 4.350 4.350 4.086 0.264 RESID 10 (A): H 8.403 8.403 8.009 0.394 RESID 11 (F): HA 4.594 4.594 4.215 0.379 RESID 11 (F): H 8.685 8.685 7.382 1.303 RESID 12 (E): HA 4.592 4.592 4.672 -0.080 RESID 12 (E): H 8.841 8.841 7.721 1.120 RESID 13 (S): HA 4.202 4.202 4.651 -0.449 RESID 13 (S): H 8.638 8.638 8.613 0.025 RESID 14 (L): HA 4.489 4.489 4.022 0.467 RESID 14 (L): H 8.286 8.286 8.210 0.076 RESID 15 (K): HA 4.410 4.410 3.992 0.418 RESID 15 (K): H 8.252 8.252 7.912 0.340 RESID 16 (S): HA 4.277 4.277 4.203 0.074 RESID 16 (S): H 8.146 8.146 7.061 1.085 N HA C CA CB H RESID 4 (L): ----- 0.244 ----- ----- ----- 0.622 RESID 5 (E): ----- 0.271 ----- ----- ----- -0.435 RESID 6 (K): ----- 0.135 ----- ----- ----- -0.251 RESID 7 (L): ----- -0.085 ----- ----- ----- 0.354 RESID 8 (M): ----- 0.540 ----- ----- ----- 0.367 RESID 9 (K): ----- 0.438 ----- ----- ----- 0.317 RESID 10 (A): ----- 0.264 ----- ----- ----- 0.394 RESID 11 (F): ----- 0.379 ----- ----- ----- 1.303 RESID 12 (E): ----- -0.080 ----- ----- ----- 1.120 RESID 13 (S): ----- -0.449 ----- ----- ----- 0.025 RESID 14 (L): ----- 0.467 ----- ----- ----- 0.076 RESID 15 (K): ----- 0.418 ----- ----- ----- 0.340 RESID 16 (S): ----- 0.074 ----- ----- ----- 1.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 14 Average Difference: -0.192 +/- 0.271 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: 0.661 ppm Count: 14 Average Difference: -0.320 +/- 0.600 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.536 4.536 4.481 0.055 RESID 3 (T): H 7.426 7.426 7.533 -0.107 RESID 4 (L): HA 4.366 4.366 4.414 -0.048 RESID 4 (L): H 8.352 8.352 8.086 0.266 RESID 5 (E): HA 4.195 4.195 4.027 0.168 RESID 5 (E): H 8.198 8.198 8.582 -0.384 RESID 6 (K): HA 4.204 4.204 4.074 0.130 RESID 6 (K): H 7.899 7.899 8.242 -0.343 RESID 7 (L): HA 4.262 4.262 4.264 -0.002 RESID 7 (L): H 8.138 8.138 7.892 0.246 RESID 8 (M): HA 4.487 4.487 3.917 0.570 RESID 8 (M): H 8.646 8.646 8.051 0.595 RESID 9 (K): HA 4.361 4.361 3.982 0.379 RESID 9 (K): H 8.232 8.232 7.847 0.385 RESID 10 (A): HA 4.350 4.350 4.205 0.145 RESID 10 (A): H 8.403 8.403 8.139 0.264 RESID 11 (F): HA 4.594 4.594 4.376 0.218 RESID 11 (F): H 8.685 8.685 7.471 1.214 RESID 12 (E): HA 4.592 4.592 4.589 0.003 RESID 12 (E): H 8.841 8.841 7.479 1.362 RESID 13 (S): HA 4.202 4.202 4.811 -0.609 RESID 13 (S): H 8.638 8.638 8.578 0.060 RESID 14 (L): HA 4.489 4.489 4.415 0.074 RESID 14 (L): H 8.286 8.286 7.741 0.545 RESID 15 (K): HA 4.410 4.410 3.978 0.432 RESID 15 (K): H 8.252 8.252 8.024 0.228 RESID 16 (S): HA 4.277 4.277 4.137 0.140 RESID 16 (S): H 8.146 8.146 7.474 0.672 N HA C CA CB H RESID 4 (L): ----- -0.048 ----- ----- ----- 0.266 RESID 5 (E): ----- 0.168 ----- ----- ----- -0.384 RESID 6 (K): ----- 0.130 ----- ----- ----- -0.343 RESID 7 (L): ----- -0.002 ----- ----- ----- 0.246 RESID 8 (M): ----- 0.570 ----- ----- ----- 0.595 RESID 9 (K): ----- 0.379 ----- ----- ----- 0.385 RESID 10 (A): ----- 0.145 ----- ----- ----- 0.264 RESID 11 (F): ----- 0.218 ----- ----- ----- 1.214 RESID 12 (E): ----- 0.003 ----- ----- ----- 1.362 RESID 13 (S): ----- -0.609 ----- ----- ----- 0.060 RESID 14 (L): ----- 0.074 ----- ----- ----- 0.545 RESID 15 (K): ----- 0.432 ----- ----- ----- 0.228 RESID 16 (S): ----- 0.140 ----- ----- ----- 0.672 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 14 Average Difference: -0.118 +/- 0.274 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: 0.604 ppm Count: 14 Average Difference: -0.357 +/- 0.506 ppm