For BMRB entry 25631: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.267 -0.072 RESID 3 (E): H 8.385 8.385 8.788 -0.403 RESID 4 (D): HA 4.705 4.705 4.418 0.287 RESID 4 (D): H 8.149 8.149 8.601 -0.452 RESID 5 (L): HA 4.510 4.510 4.919 -0.409 RESID 5 (L): H 8.003 8.003 7.705 0.298 RESID 6 (P): HA 4.326 4.326 4.322 0.004 RESID 7 (N): HA 4.578 4.578 4.352 0.226 RESID 7 (N): H 8.013 8.013 8.089 -0.076 RESID 8 (F): HA 4.296 4.296 4.340 -0.044 RESID 8 (F): H 8.330 8.330 8.389 -0.059 RESID 9 (G): H 8.614 8.614 8.282 0.332 RESID 10 (H): HA 4.440 4.440 4.426 0.014 RESID 10 (H): H 8.085 8.085 7.272 0.813 RESID 11 (I): HA 3.697 3.697 3.848 -0.151 RESID 11 (I): H 7.952 7.952 7.365 0.587 RESID 12 (Q): HA 4.135 4.135 3.760 0.375 RESID 12 (Q): H 8.321 8.321 7.407 0.914 RESID 13 (V): HA 3.722 3.722 3.577 0.145 RESID 13 (V): H 8.013 8.013 7.019 0.994 RESID 14 (K): HA 4.108 4.108 4.098 0.010 RESID 14 (K): H 7.795 7.795 7.327 0.468 RESID 15 (V): HA 3.652 3.652 3.780 -0.128 RESID 15 (V): H 8.431 8.431 7.208 1.223 RESID 16 (F): HA 4.267 4.267 4.327 -0.060 RESID 16 (F): H 8.535 8.535 7.394 1.141 RESID 17 (N): HA 4.449 4.449 4.627 -0.178 RESID 17 (N): H 8.746 8.746 7.889 0.857 RESID 18 (H): HA 4.480 4.480 4.321 0.159 RESID 18 (H): H 8.637 8.637 7.782 0.855 RESID 19 (G): H 8.694 8.694 7.962 0.732 RESID 20 (E): HA 3.930 3.930 4.204 -0.274 RESID 20 (E): H 8.327 8.327 7.544 0.783 RESID 21 (H): HA 4.449 4.449 4.644 -0.195 RESID 21 (H): H 8.009 8.009 7.830 0.179 RESID 22 (I): HA 4.000 4.000 4.190 -0.190 RESID 22 (I): H 7.817 7.817 7.452 0.365 RESID 23 (H): HA 4.562 4.562 4.161 0.401 RESID 23 (H): H 7.997 7.997 7.130 0.867 N HA C CA CB H RESID 4 (D): ----- 0.287 ----- ----- ----- -0.452 RESID 5 (L): ----- -0.409 ----- ----- ----- 0.298 RESID 6 (P): ----- 0.004 ----- ----- ----- ----- RESID 7 (N): ----- 0.226 ----- ----- ----- -0.076 RESID 8 (F): ----- -0.044 ----- ----- ----- -0.059 RESID 9 (G): ----- ----- ----- ----- ----- 0.332 RESID 10 (H): ----- 0.014 ----- ----- ----- 0.813 RESID 11 (I): ----- -0.151 ----- ----- ----- 0.587 RESID 12 (Q): ----- 0.375 ----- ----- ----- 0.914 RESID 13 (V): ----- 0.145 ----- ----- ----- 0.994 RESID 14 (K): ----- 0.010 ----- ----- ----- 0.468 RESID 15 (V): ----- -0.128 ----- ----- ----- 1.223 RESID 16 (F): ----- -0.060 ----- ----- ----- 1.141 RESID 17 (N): ----- -0.178 ----- ----- ----- 0.857 RESID 18 (H): ----- 0.159 ----- ----- ----- 0.855 RESID 19 (G): ----- ----- ----- ----- ----- 0.732 RESID 20 (E): ----- -0.274 ----- ----- ----- 0.783 RESID 21 (H): ----- -0.195 ----- ----- ----- 0.179 RESID 22 (I): ----- -0.190 ----- ----- ----- 0.365 RESID 23 (H): ----- 0.401 ----- ----- ----- 0.867 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 23 Average Difference: -0.019 +/- 0.219 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: 0.705 ppm Count: 20 Average Difference: -0.521 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.386 -0.191 RESID 3 (E): H 8.385 8.385 8.608 -0.223 RESID 4 (D): HA 4.705 4.705 4.607 0.098 RESID 4 (D): H 8.149 8.149 8.509 -0.360 RESID 5 (L): HA 4.510 4.510 4.631 -0.121 RESID 5 (L): H 8.003 8.003 7.417 0.586 RESID 6 (P): HA 4.326 4.326 4.553 -0.227 RESID 7 (N): HA 4.578 4.578 4.787 -0.209 RESID 7 (N): H 8.013 8.013 8.327 -0.314 RESID 8 (F): HA 4.296 4.296 4.592 -0.296 RESID 8 (F): H 8.330 8.330 8.410 -0.080 RESID 9 (G): H 8.614 8.614 8.360 0.254 RESID 10 (H): HA 4.440 4.440 4.549 -0.109 RESID 10 (H): H 8.085 8.085 7.914 0.171 RESID 11 (I): HA 3.697 3.697 3.689 0.008 RESID 11 (I): H 7.952 7.952 7.434 0.518 RESID 12 (Q): HA 4.135 4.135 3.688 0.447 RESID 12 (Q): H 8.321 8.321 7.336 0.985 RESID 13 (V): HA 3.722 3.722 3.740 -0.018 RESID 13 (V): H 8.013 8.013 7.135 0.878 RESID 14 (K): HA 4.108 4.108 4.089 0.019 RESID 14 (K): H 7.795 7.795 7.140 0.655 RESID 15 (V): HA 3.652 3.652 3.760 -0.108 RESID 15 (V): H 8.431 8.431 7.192 1.239 RESID 16 (F): HA 4.267 4.267 4.517 -0.250 RESID 16 (F): H 8.535 8.535 7.460 1.075 RESID 17 (N): HA 4.449 4.449 4.686 -0.237 RESID 17 (N): H 8.746 8.746 7.704 1.042 RESID 18 (H): HA 4.480 4.480 4.594 -0.114 RESID 18 (H): H 8.637 8.637 7.560 1.077 RESID 19 (G): H 8.694 8.694 7.882 0.812 RESID 20 (E): HA 3.930 3.930 3.841 0.089 RESID 20 (E): H 8.327 8.327 7.997 0.330 RESID 21 (H): HA 4.449 4.449 4.554 -0.105 RESID 21 (H): H 8.009 8.009 7.950 0.059 RESID 22 (I): HA 4.000 4.000 3.560 0.440 RESID 22 (I): H 7.817 7.817 8.168 -0.351 RESID 23 (H): HA 4.562 4.562 4.911 -0.349 RESID 23 (H): H 7.997 7.997 7.922 0.075 N HA C CA CB H RESID 4 (D): ----- 0.098 ----- ----- ----- -0.360 RESID 5 (L): ----- -0.121 ----- ----- ----- 0.586 RESID 6 (P): ----- -0.227 ----- ----- ----- ----- RESID 7 (N): ----- -0.209 ----- ----- ----- -0.314 RESID 8 (F): ----- -0.296 ----- ----- ----- -0.080 RESID 9 (G): ----- ----- ----- ----- ----- 0.254 RESID 10 (H): ----- -0.109 ----- ----- ----- 0.171 RESID 11 (I): ----- 0.008 ----- ----- ----- 0.518 RESID 12 (Q): ----- 0.447 ----- ----- ----- 0.985 RESID 13 (V): ----- -0.018 ----- ----- ----- 0.878 RESID 14 (K): ----- 0.019 ----- ----- ----- 0.655 RESID 15 (V): ----- -0.108 ----- ----- ----- 1.239 RESID 16 (F): ----- -0.250 ----- ----- ----- 1.075 RESID 17 (N): ----- -0.237 ----- ----- ----- 1.042 RESID 18 (H): ----- -0.114 ----- ----- ----- 1.077 RESID 19 (G): ----- ----- ----- ----- ----- 0.812 RESID 20 (E): ----- 0.089 ----- ----- ----- 0.330 RESID 21 (H): ----- -0.105 ----- ----- ----- 0.059 RESID 22 (I): ----- 0.440 ----- ----- ----- -0.351 RESID 23 (H): ----- -0.349 ----- ----- ----- 0.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 23 Average Difference: 0.046 +/- 0.216 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: 0.671 ppm Count: 20 Average Difference: -0.421 +/- 0.535 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.467 -0.272 RESID 3 (E): H 8.385 8.385 8.112 0.273 RESID 4 (D): HA 4.705 4.705 4.694 0.011 RESID 4 (D): H 8.149 8.149 8.445 -0.296 RESID 5 (L): HA 4.510 4.510 4.711 -0.201 RESID 5 (L): H 8.003 8.003 7.149 0.854 RESID 6 (P): HA 4.326 4.326 4.510 -0.184 RESID 7 (N): HA 4.578 4.578 4.744 -0.166 RESID 7 (N): H 8.013 8.013 8.227 -0.214 RESID 8 (F): HA 4.296 4.296 4.280 0.016 RESID 8 (F): H 8.330 8.330 7.134 1.196 RESID 9 (G): H 8.614 8.614 7.941 0.673 RESID 10 (H): HA 4.440 4.440 4.435 0.005 RESID 10 (H): H 8.085 8.085 7.981 0.104 RESID 11 (I): HA 3.697 3.697 3.728 -0.031 RESID 11 (I): H 7.952 7.952 7.271 0.681 RESID 12 (Q): HA 4.135 4.135 3.762 0.373 RESID 12 (Q): H 8.321 8.321 7.526 0.795 RESID 13 (V): HA 3.722 3.722 3.656 0.066 RESID 13 (V): H 8.013 8.013 7.458 0.555 RESID 14 (K): HA 4.108 4.108 3.978 0.130 RESID 14 (K): H 7.795 7.795 7.238 0.557 RESID 15 (V): HA 3.652 3.652 3.774 -0.122 RESID 15 (V): H 8.431 8.431 7.212 1.219 RESID 16 (F): HA 4.267 4.267 4.342 -0.075 RESID 16 (F): H 8.535 8.535 7.404 1.131 RESID 17 (N): HA 4.449 4.449 4.591 -0.142 RESID 17 (N): H 8.746 8.746 8.060 0.686 RESID 18 (H): HA 4.480 4.480 4.397 0.083 RESID 18 (H): H 8.637 8.637 7.705 0.932 RESID 19 (G): H 8.694 8.694 8.168 0.526 RESID 20 (E): HA 3.930 3.930 4.230 -0.300 RESID 20 (E): H 8.327 8.327 7.541 0.786 RESID 21 (H): HA 4.449 4.449 4.180 0.269 RESID 21 (H): H 8.009 8.009 7.997 0.012 RESID 22 (I): HA 4.000 4.000 4.009 -0.009 RESID 22 (I): H 7.817 7.817 7.865 -0.048 RESID 23 (H): HA 4.562 4.562 4.611 -0.049 RESID 23 (H): H 7.997 7.997 8.096 -0.099 N HA C CA CB H RESID 4 (D): ----- 0.011 ----- ----- ----- -0.296 RESID 5 (L): ----- -0.201 ----- ----- ----- 0.854 RESID 6 (P): ----- -0.184 ----- ----- ----- ----- RESID 7 (N): ----- -0.166 ----- ----- ----- -0.214 RESID 8 (F): ----- 0.016 ----- ----- ----- 1.196 RESID 9 (G): ----- ----- ----- ----- ----- 0.673 RESID 10 (H): ----- 0.005 ----- ----- ----- 0.104 RESID 11 (I): ----- -0.031 ----- ----- ----- 0.681 RESID 12 (Q): ----- 0.373 ----- ----- ----- 0.795 RESID 13 (V): ----- 0.066 ----- ----- ----- 0.555 RESID 14 (K): ----- 0.130 ----- ----- ----- 0.557 RESID 15 (V): ----- -0.122 ----- ----- ----- 1.219 RESID 16 (F): ----- -0.075 ----- ----- ----- 1.131 RESID 17 (N): ----- -0.142 ----- ----- ----- 0.686 RESID 18 (H): ----- 0.083 ----- ----- ----- 0.932 RESID 19 (G): ----- ----- ----- ----- ----- 0.526 RESID 20 (E): ----- -0.300 ----- ----- ----- 0.786 RESID 21 (H): ----- 0.269 ----- ----- ----- 0.012 RESID 22 (I): ----- -0.009 ----- ----- ----- -0.048 RESID 23 (H): ----- -0.049 ----- ----- ----- -0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 23 Average Difference: 0.037 +/- 0.165 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: 0.691 ppm Count: 20 Average Difference: -0.516 +/- 0.472 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.198 -0.003 RESID 3 (E): H 8.385 8.385 8.381 0.004 RESID 4 (D): HA 4.705 4.705 4.801 -0.096 RESID 4 (D): H 8.149 8.149 8.339 -0.191 RESID 5 (L): HA 4.510 4.510 4.564 -0.054 RESID 5 (L): H 8.003 8.003 7.579 0.424 RESID 6 (P): HA 4.326 4.326 4.465 -0.139 RESID 7 (N): HA 4.578 4.578 4.435 0.143 RESID 7 (N): H 8.013 8.013 7.892 0.121 RESID 8 (F): HA 4.296 4.296 4.511 -0.215 RESID 8 (F): H 8.330 8.330 7.825 0.505 RESID 9 (G): H 8.614 8.614 8.293 0.321 RESID 10 (H): HA 4.440 4.440 4.520 -0.080 RESID 10 (H): H 8.085 8.085 7.374 0.711 RESID 11 (I): HA 3.697 3.697 3.780 -0.083 RESID 11 (I): H 7.952 7.952 7.399 0.553 RESID 12 (Q): HA 4.135 4.135 3.850 0.285 RESID 12 (Q): H 8.321 8.321 7.488 0.833 RESID 13 (V): HA 3.722 3.722 3.795 -0.073 RESID 13 (V): H 8.013 8.013 7.477 0.536 RESID 14 (K): HA 4.108 4.108 4.144 -0.036 RESID 14 (K): H 7.795 7.795 7.302 0.493 RESID 15 (V): HA 3.652 3.652 3.866 -0.214 RESID 15 (V): H 8.431 8.431 7.395 1.036 RESID 16 (F): HA 4.267 4.267 4.543 -0.276 RESID 16 (F): H 8.535 8.535 7.491 1.044 RESID 17 (N): HA 4.449 4.449 4.728 -0.279 RESID 17 (N): H 8.746 8.746 7.612 1.134 RESID 18 (H): HA 4.480 4.480 4.527 -0.047 RESID 18 (H): H 8.637 8.637 8.170 0.467 RESID 19 (G): H 8.694 8.694 7.962 0.732 RESID 20 (E): HA 3.930 3.930 4.094 -0.164 RESID 20 (E): H 8.327 8.327 8.161 0.166 RESID 21 (H): HA 4.449 4.449 4.200 0.249 RESID 21 (H): H 8.009 8.009 7.733 0.276 RESID 22 (I): HA 4.000 4.000 4.248 -0.248 RESID 22 (I): H 7.817 7.817 7.535 0.282 RESID 23 (H): HA 4.562 4.562 4.846 -0.284 RESID 23 (H): H 7.997 7.997 7.583 0.414 N HA C CA CB H RESID 4 (D): ----- -0.096 ----- ----- ----- -0.191 RESID 5 (L): ----- -0.054 ----- ----- ----- 0.424 RESID 6 (P): ----- -0.139 ----- ----- ----- ----- RESID 7 (N): ----- 0.143 ----- ----- ----- 0.121 RESID 8 (F): ----- -0.215 ----- ----- ----- 0.505 RESID 9 (G): ----- ----- ----- ----- ----- 0.321 RESID 10 (H): ----- -0.080 ----- ----- ----- 0.711 RESID 11 (I): ----- -0.083 ----- ----- ----- 0.553 RESID 12 (Q): ----- 0.285 ----- ----- ----- 0.833 RESID 13 (V): ----- -0.073 ----- ----- ----- 0.536 RESID 14 (K): ----- -0.036 ----- ----- ----- 0.493 RESID 15 (V): ----- -0.214 ----- ----- ----- 1.036 RESID 16 (F): ----- -0.276 ----- ----- ----- 1.044 RESID 17 (N): ----- -0.279 ----- ----- ----- 1.134 RESID 18 (H): ----- -0.047 ----- ----- ----- 0.467 RESID 19 (G): ----- ----- ----- ----- ----- 0.732 RESID 20 (E): ----- -0.164 ----- ----- ----- 0.166 RESID 21 (H): ----- 0.249 ----- ----- ----- 0.276 RESID 22 (I): ----- -0.248 ----- ----- ----- 0.282 RESID 23 (H): ----- -0.284 ----- ----- ----- 0.414 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 23 Average Difference: 0.086 +/- 0.156 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: 0.599 ppm Count: 20 Average Difference: -0.493 +/- 0.349 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 3.840 0.355 RESID 3 (E): H 8.385 8.385 7.822 0.563 RESID 4 (D): HA 4.705 4.705 4.731 -0.026 RESID 4 (D): H 8.149 8.149 8.349 -0.200 RESID 5 (L): HA 4.510 4.510 4.645 -0.135 RESID 5 (L): H 8.003 8.003 7.668 0.335 RESID 6 (P): HA 4.326 4.326 4.374 -0.048 RESID 7 (N): HA 4.578 4.578 4.338 0.240 RESID 7 (N): H 8.013 8.013 8.021 -0.008 RESID 8 (F): HA 4.296 4.296 4.650 -0.354 RESID 8 (F): H 8.330 8.330 8.054 0.276 RESID 9 (G): H 8.614 8.614 8.187 0.427 RESID 10 (H): HA 4.440 4.440 4.614 -0.174 RESID 10 (H): H 8.085 8.085 7.238 0.847 RESID 11 (I): HA 3.697 3.697 3.924 -0.227 RESID 11 (I): H 7.952 7.952 7.744 0.208 RESID 12 (Q): HA 4.135 4.135 3.990 0.145 RESID 12 (Q): H 8.321 8.321 7.780 0.541 RESID 13 (V): HA 3.722 3.722 3.858 -0.136 RESID 13 (V): H 8.013 8.013 7.383 0.630 RESID 14 (K): HA 4.108 4.108 4.178 -0.070 RESID 14 (K): H 7.795 7.795 7.391 0.404 RESID 15 (V): HA 3.652 3.652 4.007 -0.355 RESID 15 (V): H 8.431 8.431 7.670 0.761 RESID 16 (F): HA 4.267 4.267 4.410 -0.143 RESID 16 (F): H 8.535 8.535 8.044 0.491 RESID 17 (N): HA 4.449 4.449 4.507 -0.058 RESID 17 (N): H 8.746 8.746 8.088 0.658 RESID 18 (H): HA 4.480 4.480 4.440 0.040 RESID 18 (H): H 8.637 8.637 7.721 0.916 RESID 19 (G): H 8.694 8.694 7.681 1.013 RESID 20 (E): HA 3.930 3.930 3.594 0.336 RESID 20 (E): H 8.327 8.327 7.550 0.777 RESID 21 (H): HA 4.449 4.449 4.558 -0.109 RESID 21 (H): H 8.009 8.009 6.617 1.392 RESID 22 (I): HA 4.000 4.000 4.178 -0.178 RESID 22 (I): H 7.817 7.817 8.298 -0.481 RESID 23 (H): HA 4.562 4.562 4.913 -0.351 RESID 23 (H): H 7.997 7.997 8.033 -0.036 N HA C CA CB H RESID 4 (D): ----- -0.026 ----- ----- ----- -0.200 RESID 5 (L): ----- -0.135 ----- ----- ----- 0.335 RESID 6 (P): ----- -0.048 ----- ----- ----- ----- RESID 7 (N): ----- 0.240 ----- ----- ----- -0.008 RESID 8 (F): ----- -0.354 ----- ----- ----- 0.276 RESID 9 (G): ----- ----- ----- ----- ----- 0.427 RESID 10 (H): ----- -0.174 ----- ----- ----- 0.847 RESID 11 (I): ----- -0.227 ----- ----- ----- 0.208 RESID 12 (Q): ----- 0.145 ----- ----- ----- 0.541 RESID 13 (V): ----- -0.136 ----- ----- ----- 0.630 RESID 14 (K): ----- -0.070 ----- ----- ----- 0.404 RESID 15 (V): ----- -0.355 ----- ----- ----- 0.761 RESID 16 (F): ----- -0.143 ----- ----- ----- 0.491 RESID 17 (N): ----- -0.058 ----- ----- ----- 0.658 RESID 18 (H): ----- 0.040 ----- ----- ----- 0.916 RESID 19 (G): ----- ----- ----- ----- ----- 1.013 RESID 20 (E): ----- 0.336 ----- ----- ----- 0.777 RESID 21 (H): ----- -0.109 ----- ----- ----- 1.392 RESID 22 (I): ----- -0.178 ----- ----- ----- -0.481 RESID 23 (H): ----- -0.351 ----- ----- ----- -0.036 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 23 Average Difference: 0.055 +/- 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: 0.642 ppm Count: 20 Average Difference: -0.476 +/- 0.442 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.099 0.096 RESID 3 (E): H 8.385 8.385 8.864 -0.479 RESID 4 (D): HA 4.705 4.705 4.939 -0.234 RESID 4 (D): H 8.149 8.149 8.446 -0.297 RESID 5 (L): HA 4.510 4.510 4.766 -0.256 RESID 5 (L): H 8.003 8.003 7.707 0.296 RESID 6 (P): HA 4.326 4.326 3.348 0.978 RESID 7 (N): HA 4.578 4.578 4.214 0.364 RESID 7 (N): H 8.013 8.013 7.681 0.332 RESID 8 (F): HA 4.296 4.296 4.589 -0.293 RESID 8 (F): H 8.330 8.330 7.535 0.795 RESID 9 (G): H 8.614 8.614 7.503 1.111 RESID 10 (H): HA 4.440 4.440 4.421 0.019 RESID 10 (H): H 8.085 8.085 7.226 0.859 RESID 11 (I): HA 3.697 3.697 3.803 -0.106 RESID 11 (I): H 7.952 7.952 7.748 0.204 RESID 12 (Q): HA 4.135 4.135 3.941 0.194 RESID 12 (Q): H 8.321 8.321 7.974 0.347 RESID 13 (V): HA 3.722 3.722 3.694 0.028 RESID 13 (V): H 8.013 8.013 7.617 0.396 RESID 14 (K): HA 4.108 4.108 3.942 0.166 RESID 14 (K): H 7.795 7.795 7.387 0.408 RESID 15 (V): HA 3.652 3.652 3.580 0.072 RESID 15 (V): H 8.431 8.431 6.961 1.470 RESID 16 (F): HA 4.267 4.267 4.316 -0.049 RESID 16 (F): H 8.535 8.535 6.877 1.658 RESID 17 (N): HA 4.449 4.449 4.653 -0.204 RESID 17 (N): H 8.746 8.746 7.972 0.774 RESID 18 (H): HA 4.480 4.480 4.282 0.198 RESID 18 (H): H 8.637 8.637 7.359 1.278 RESID 19 (G): H 8.694 8.694 7.530 1.164 RESID 20 (E): HA 3.930 3.930 4.344 -0.414 RESID 20 (E): H 8.327 8.327 7.623 0.704 RESID 21 (H): HA 4.449 4.449 4.440 0.009 RESID 21 (H): H 8.009 8.009 7.462 0.547 RESID 22 (I): HA 4.000 4.000 3.995 0.005 RESID 22 (I): H 7.817 7.817 8.171 -0.354 RESID 23 (H): HA 4.562 4.562 4.890 -0.328 RESID 23 (H): H 7.997 7.997 7.795 0.202 N HA C CA CB H RESID 4 (D): ----- -0.234 ----- ----- ----- -0.297 RESID 5 (L): ----- -0.256 ----- ----- ----- 0.296 RESID 6 (P): ----- 0.978 ----- ----- ----- ----- RESID 7 (N): ----- 0.364 ----- ----- ----- 0.332 RESID 8 (F): ----- -0.293 ----- ----- ----- 0.795 RESID 9 (G): ----- ----- ----- ----- ----- 1.111 RESID 10 (H): ----- 0.019 ----- ----- ----- 0.859 RESID 11 (I): ----- -0.106 ----- ----- ----- 0.204 RESID 12 (Q): ----- 0.194 ----- ----- ----- 0.347 RESID 13 (V): ----- 0.028 ----- ----- ----- 0.396 RESID 14 (K): ----- 0.166 ----- ----- ----- 0.408 RESID 15 (V): ----- 0.072 ----- ----- ----- 1.470 RESID 16 (F): ----- -0.049 ----- ----- ----- 1.658 RESID 17 (N): ----- -0.204 ----- ----- ----- 0.774 RESID 18 (H): ----- 0.198 ----- ----- ----- 1.278 RESID 19 (G): ----- ----- ----- ----- ----- 1.164 RESID 20 (E): ----- -0.414 ----- ----- ----- 0.704 RESID 21 (H): ----- 0.009 ----- ----- ----- 0.547 RESID 22 (I): ----- 0.005 ----- ----- ----- -0.354 RESID 23 (H): ----- -0.328 ----- ----- ----- 0.202 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 23 Average Difference: -0.001 +/- 0.285 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: 0.808 ppm Count: 20 Average Difference: -0.571 +/- 0.587 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.403 -0.208 RESID 3 (E): H 8.385 8.385 8.392 -0.007 RESID 4 (D): HA 4.705 4.705 4.548 0.157 RESID 4 (D): H 8.149 8.149 8.469 -0.320 RESID 5 (L): HA 4.510 4.510 4.743 -0.233 RESID 5 (L): H 8.003 8.003 7.615 0.388 RESID 6 (P): HA 4.326 4.326 4.534 -0.208 RESID 7 (N): HA 4.578 4.578 4.529 0.049 RESID 7 (N): H 8.013 8.013 7.777 0.236 RESID 8 (F): HA 4.296 4.296 4.553 -0.257 RESID 8 (F): H 8.330 8.330 7.956 0.374 RESID 9 (G): H 8.614 8.614 8.382 0.232 RESID 10 (H): HA 4.440 4.440 4.631 -0.191 RESID 10 (H): H 8.085 8.085 7.260 0.825 RESID 11 (I): HA 3.697 3.697 3.912 -0.215 RESID 11 (I): H 7.952 7.952 7.480 0.472 RESID 12 (Q): HA 4.135 4.135 3.994 0.141 RESID 12 (Q): H 8.321 8.321 7.471 0.850 RESID 13 (V): HA 3.722 3.722 3.905 -0.183 RESID 13 (V): H 8.013 8.013 7.345 0.668 RESID 14 (K): HA 4.108 4.108 4.195 -0.087 RESID 14 (K): H 7.795 7.795 7.396 0.399 RESID 15 (V): HA 3.652 3.652 3.879 -0.227 RESID 15 (V): H 8.431 8.431 7.415 1.016 RESID 16 (F): HA 4.267 4.267 4.630 -0.363 RESID 16 (F): H 8.535 8.535 8.087 0.448 RESID 17 (N): HA 4.449 4.449 4.561 -0.112 RESID 17 (N): H 8.746 8.746 7.979 0.767 RESID 18 (H): HA 4.480 4.480 4.376 0.104 RESID 18 (H): H 8.637 8.637 7.804 0.833 RESID 19 (G): H 8.694 8.694 7.590 1.104 RESID 20 (E): HA 3.930 3.930 3.591 0.339 RESID 20 (E): H 8.327 8.327 7.489 0.838 RESID 21 (H): HA 4.449 4.449 4.519 -0.070 RESID 21 (H): H 8.009 8.009 6.985 1.024 RESID 22 (I): HA 4.000 4.000 4.208 -0.208 RESID 22 (I): H 7.817 7.817 8.367 -0.550 RESID 23 (H): HA 4.562 4.562 4.648 -0.086 RESID 23 (H): H 7.997 7.997 7.937 0.060 N HA C CA CB H RESID 4 (D): ----- 0.157 ----- ----- ----- -0.320 RESID 5 (L): ----- -0.233 ----- ----- ----- 0.388 RESID 6 (P): ----- -0.208 ----- ----- ----- ----- RESID 7 (N): ----- 0.049 ----- ----- ----- 0.236 RESID 8 (F): ----- -0.257 ----- ----- ----- 0.374 RESID 9 (G): ----- ----- ----- ----- ----- 0.232 RESID 10 (H): ----- -0.191 ----- ----- ----- 0.825 RESID 11 (I): ----- -0.215 ----- ----- ----- 0.472 RESID 12 (Q): ----- 0.141 ----- ----- ----- 0.850 RESID 13 (V): ----- -0.183 ----- ----- ----- 0.668 RESID 14 (K): ----- -0.087 ----- ----- ----- 0.399 RESID 15 (V): ----- -0.227 ----- ----- ----- 1.016 RESID 16 (F): ----- -0.363 ----- ----- ----- 0.448 RESID 17 (N): ----- -0.112 ----- ----- ----- 0.767 RESID 18 (H): ----- 0.104 ----- ----- ----- 0.833 RESID 19 (G): ----- ----- ----- ----- ----- 1.104 RESID 20 (E): ----- 0.339 ----- ----- ----- 0.838 RESID 21 (H): ----- -0.070 ----- ----- ----- 1.024 RESID 22 (I): ----- -0.208 ----- ----- ----- -0.550 RESID 23 (H): ----- -0.086 ----- ----- ----- 0.060 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: 23 Average Difference: 0.056 +/- 0.191 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: 0.653 ppm Count: 20 Average Difference: -0.483 +/- 0.451 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.403 -0.208 RESID 3 (E): H 8.385 8.385 7.914 0.471 RESID 4 (D): HA 4.705 4.705 4.405 0.300 RESID 4 (D): H 8.149 8.149 8.280 -0.131 RESID 5 (L): HA 4.510 4.510 4.684 -0.174 RESID 5 (L): H 8.003 8.003 7.881 0.122 RESID 6 (P): HA 4.326 4.326 4.403 -0.077 RESID 7 (N): HA 4.578 4.578 4.656 -0.078 RESID 7 (N): H 8.013 8.013 8.328 -0.315 RESID 8 (F): HA 4.296 4.296 4.519 -0.223 RESID 8 (F): H 8.330 8.330 7.480 0.850 RESID 9 (G): H 8.614 8.614 7.846 0.768 RESID 10 (H): HA 4.440 4.440 4.507 -0.067 RESID 10 (H): H 8.085 8.085 7.364 0.721 RESID 11 (I): HA 3.697 3.697 3.828 -0.131 RESID 11 (I): H 7.952 7.952 7.370 0.582 RESID 12 (Q): HA 4.135 4.135 3.993 0.142 RESID 12 (Q): H 8.321 8.321 7.746 0.575 RESID 13 (V): HA 3.722 3.722 3.823 -0.101 RESID 13 (V): H 8.013 8.013 7.738 0.275 RESID 14 (K): HA 4.108 4.108 3.940 0.168 RESID 14 (K): H 7.795 7.795 7.373 0.422 RESID 15 (V): HA 3.652 3.652 3.739 -0.087 RESID 15 (V): H 8.431 8.431 7.115 1.316 RESID 16 (F): HA 4.267 4.267 4.288 -0.021 RESID 16 (F): H 8.535 8.535 7.546 0.989 RESID 17 (N): HA 4.449 4.449 4.501 -0.052 RESID 17 (N): H 8.746 8.746 7.742 1.004 RESID 18 (H): HA 4.480 4.480 4.663 -0.183 RESID 18 (H): H 8.637 8.637 7.421 1.216 RESID 19 (G): H 8.694 8.694 7.302 1.392 RESID 20 (E): HA 3.930 3.930 3.934 -0.004 RESID 20 (E): H 8.327 8.327 7.594 0.733 RESID 21 (H): HA 4.449 4.449 4.344 0.105 RESID 21 (H): H 8.009 8.009 7.648 0.361 RESID 22 (I): HA 4.000 4.000 3.453 0.547 RESID 22 (I): H 7.817 7.817 7.629 0.188 RESID 23 (H): HA 4.562 4.562 4.489 0.073 RESID 23 (H): H 7.997 7.997 7.343 0.654 N HA C CA CB H RESID 4 (D): ----- 0.300 ----- ----- ----- -0.131 RESID 5 (L): ----- -0.174 ----- ----- ----- 0.122 RESID 6 (P): ----- -0.077 ----- ----- ----- ----- RESID 7 (N): ----- -0.078 ----- ----- ----- -0.315 RESID 8 (F): ----- -0.223 ----- ----- ----- 0.850 RESID 9 (G): ----- ----- ----- ----- ----- 0.768 RESID 10 (H): ----- -0.067 ----- ----- ----- 0.721 RESID 11 (I): ----- -0.131 ----- ----- ----- 0.582 RESID 12 (Q): ----- 0.142 ----- ----- ----- 0.575 RESID 13 (V): ----- -0.101 ----- ----- ----- 0.275 RESID 14 (K): ----- 0.168 ----- ----- ----- 0.422 RESID 15 (V): ----- -0.087 ----- ----- ----- 1.316 RESID 16 (F): ----- -0.021 ----- ----- ----- 0.989 RESID 17 (N): ----- -0.052 ----- ----- ----- 1.004 RESID 18 (H): ----- -0.183 ----- ----- ----- 1.216 RESID 19 (G): ----- ----- ----- ----- ----- 1.392 RESID 20 (E): ----- -0.004 ----- ----- ----- 0.733 RESID 21 (H): ----- 0.105 ----- ----- ----- 0.361 RESID 22 (I): ----- 0.547 ----- ----- ----- 0.188 RESID 23 (H): ----- 0.073 ----- ----- ----- 0.654 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: 23 Average Difference: 0.013 +/- 0.203 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: 0.754 ppm Count: 20 Average Difference: -0.610 +/- 0.455 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.234 -0.039 RESID 3 (E): H 8.385 8.385 8.538 -0.153 RESID 4 (D): HA 4.705 4.705 5.035 -0.330 RESID 4 (D): H 8.149 8.149 8.571 -0.422 RESID 5 (L): HA 4.510 4.510 4.824 -0.314 RESID 5 (L): H 8.003 8.003 8.113 -0.110 RESID 6 (P): HA 4.326 4.326 4.587 -0.261 RESID 7 (N): HA 4.578 4.578 4.859 -0.281 RESID 7 (N): H 8.013 8.013 8.207 -0.194 RESID 8 (F): HA 4.296 4.296 4.613 -0.317 RESID 8 (F): H 8.330 8.330 8.324 0.006 RESID 9 (G): H 8.614 8.614 8.206 0.408 RESID 10 (H): HA 4.440 4.440 4.506 -0.066 RESID 10 (H): H 8.085 8.085 7.556 0.529 RESID 11 (I): HA 3.697 3.697 3.786 -0.089 RESID 11 (I): H 7.952 7.952 7.437 0.515 RESID 12 (Q): HA 4.135 4.135 3.850 0.285 RESID 12 (Q): H 8.321 8.321 7.451 0.870 RESID 13 (V): HA 3.722 3.722 3.808 -0.086 RESID 13 (V): H 8.013 8.013 7.516 0.497 RESID 14 (K): HA 4.108 4.108 4.138 -0.030 RESID 14 (K): H 7.795 7.795 7.482 0.313 RESID 15 (V): HA 3.652 3.652 3.727 -0.075 RESID 15 (V): H 8.431 8.431 7.376 1.055 RESID 16 (F): HA 4.267 4.267 4.182 0.085 RESID 16 (F): H 8.535 8.535 7.803 0.732 RESID 17 (N): HA 4.449 4.449 4.397 0.052 RESID 17 (N): H 8.746 8.746 8.009 0.737 RESID 18 (H): HA 4.480 4.480 4.434 0.046 RESID 18 (H): H 8.637 8.637 7.430 1.207 RESID 19 (G): H 8.694 8.694 7.613 1.081 RESID 20 (E): HA 3.930 3.930 3.838 0.092 RESID 20 (E): H 8.327 8.327 7.112 1.215 RESID 21 (H): HA 4.449 4.449 4.538 -0.089 RESID 21 (H): H 8.009 8.009 7.291 0.718 RESID 22 (I): HA 4.000 4.000 4.058 -0.058 RESID 22 (I): H 7.817 7.817 8.384 -0.567 RESID 23 (H): HA 4.562 4.562 4.447 0.115 RESID 23 (H): H 7.997 7.997 7.970 0.027 N HA C CA CB H RESID 4 (D): ----- -0.330 ----- ----- ----- -0.422 RESID 5 (L): ----- -0.314 ----- ----- ----- -0.110 RESID 6 (P): ----- -0.261 ----- ----- ----- ----- RESID 7 (N): ----- -0.281 ----- ----- ----- -0.194 RESID 8 (F): ----- -0.317 ----- ----- ----- 0.006 RESID 9 (G): ----- ----- ----- ----- ----- 0.408 RESID 10 (H): ----- -0.066 ----- ----- ----- 0.529 RESID 11 (I): ----- -0.089 ----- ----- ----- 0.515 RESID 12 (Q): ----- 0.285 ----- ----- ----- 0.870 RESID 13 (V): ----- -0.086 ----- ----- ----- 0.497 RESID 14 (K): ----- -0.030 ----- ----- ----- 0.313 RESID 15 (V): ----- -0.075 ----- ----- ----- 1.055 RESID 16 (F): ----- 0.085 ----- ----- ----- 0.732 RESID 17 (N): ----- 0.052 ----- ----- ----- 0.737 RESID 18 (H): ----- 0.046 ----- ----- ----- 1.207 RESID 19 (G): ----- ----- ----- ----- ----- 1.081 RESID 20 (E): ----- 0.092 ----- ----- ----- 1.215 RESID 21 (H): ----- -0.089 ----- ----- ----- 0.718 RESID 22 (I): ----- -0.058 ----- ----- ----- -0.567 RESID 23 (H): ----- 0.115 ----- ----- ----- 0.027 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 23 Average Difference: 0.000 +/- 0.232 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: 0.678 ppm Count: 20 Average Difference: -0.423 +/- 0.544 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.275 -0.080 RESID 3 (E): H 8.385 8.385 8.570 -0.185 RESID 4 (D): HA 4.705 4.705 4.723 -0.018 RESID 4 (D): H 8.149 8.149 8.417 -0.268 RESID 5 (L): HA 4.510 4.510 4.740 -0.230 RESID 5 (L): H 8.003 8.003 7.846 0.157 RESID 6 (P): HA 4.326 4.326 4.680 -0.354 RESID 7 (N): HA 4.578 4.578 4.528 0.050 RESID 7 (N): H 8.013 8.013 8.122 -0.109 RESID 8 (F): HA 4.296 4.296 4.609 -0.313 RESID 8 (F): H 8.330 8.330 8.044 0.286 RESID 9 (G): H 8.614 8.614 7.948 0.666 RESID 10 (H): HA 4.440 4.440 4.684 -0.244 RESID 10 (H): H 8.085 8.085 7.681 0.404 RESID 11 (I): HA 3.697 3.697 3.912 -0.215 RESID 11 (I): H 7.952 7.952 8.028 -0.076 RESID 12 (Q): HA 4.135 4.135 4.127 0.008 RESID 12 (Q): H 8.321 8.321 8.240 0.081 RESID 13 (V): HA 3.722 3.722 3.811 -0.089 RESID 13 (V): H 8.013 8.013 8.027 -0.014 RESID 14 (K): HA 4.108 4.108 4.058 0.050 RESID 14 (K): H 7.795 7.795 7.324 0.471 RESID 15 (V): HA 3.652 3.652 3.868 -0.216 RESID 15 (V): H 8.431 8.431 7.419 1.012 RESID 16 (F): HA 4.267 4.267 4.131 0.136 RESID 16 (F): H 8.535 8.535 8.261 0.274 RESID 17 (N): HA 4.449 4.449 4.462 -0.013 RESID 17 (N): H 8.746 8.746 8.248 0.498 RESID 18 (H): HA 4.480 4.480 4.448 0.032 RESID 18 (H): H 8.637 8.637 7.719 0.918 RESID 19 (G): H 8.694 8.694 7.957 0.737 RESID 20 (E): HA 3.930 3.930 4.010 -0.080 RESID 20 (E): H 8.327 8.327 7.622 0.705 RESID 21 (H): HA 4.449 4.449 4.271 0.178 RESID 21 (H): H 8.009 8.009 7.937 0.072 RESID 22 (I): HA 4.000 4.000 4.102 -0.102 RESID 22 (I): H 7.817 7.817 8.513 -0.696 RESID 23 (H): HA 4.562 4.562 3.763 0.799 RESID 23 (H): H 7.997 7.997 7.335 0.662 N HA C CA CB H RESID 4 (D): ----- -0.018 ----- ----- ----- -0.268 RESID 5 (L): ----- -0.230 ----- ----- ----- 0.157 RESID 6 (P): ----- -0.354 ----- ----- ----- ----- RESID 7 (N): ----- 0.050 ----- ----- ----- -0.109 RESID 8 (F): ----- -0.313 ----- ----- ----- 0.286 RESID 9 (G): ----- ----- ----- ----- ----- 0.666 RESID 10 (H): ----- -0.244 ----- ----- ----- 0.404 RESID 11 (I): ----- -0.215 ----- ----- ----- -0.076 RESID 12 (Q): ----- 0.008 ----- ----- ----- 0.081 RESID 13 (V): ----- -0.089 ----- ----- ----- -0.014 RESID 14 (K): ----- 0.050 ----- ----- ----- 0.471 RESID 15 (V): ----- -0.216 ----- ----- ----- 1.012 RESID 16 (F): ----- 0.136 ----- ----- ----- 0.274 RESID 17 (N): ----- -0.013 ----- ----- ----- 0.498 RESID 18 (H): ----- 0.032 ----- ----- ----- 0.918 RESID 19 (G): ----- ----- ----- ----- ----- 0.737 RESID 20 (E): ----- -0.080 ----- ----- ----- 0.705 RESID 21 (H): ----- 0.178 ----- ----- ----- 0.072 RESID 22 (I): ----- -0.102 ----- ----- ----- -0.696 RESID 23 (H): ----- 0.799 ----- ----- ----- 0.662 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: 23 Average Difference: 0.039 +/- 0.242 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: 0.511 ppm Count: 20 Average Difference: -0.280 +/- 0.439 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.219 -0.024 RESID 3 (E): H 8.385 8.385 8.506 -0.121 RESID 4 (D): HA 4.705 4.705 4.771 -0.066 RESID 4 (D): H 8.149 8.149 8.387 -0.238 RESID 5 (L): HA 4.510 4.510 4.479 0.031 RESID 5 (L): H 8.003 8.003 7.621 0.382 RESID 6 (P): HA 4.326 4.326 4.498 -0.172 RESID 7 (N): HA 4.578 4.578 4.584 -0.006 RESID 7 (N): H 8.013 8.013 8.348 -0.335 RESID 8 (F): HA 4.296 4.296 4.587 -0.291 RESID 8 (F): H 8.330 8.330 8.334 -0.004 RESID 9 (G): H 8.614 8.614 8.269 0.345 RESID 10 (H): HA 4.440 4.440 4.580 -0.140 RESID 10 (H): H 8.085 8.085 7.666 0.419 RESID 11 (I): HA 3.697 3.697 3.701 -0.004 RESID 11 (I): H 7.952 7.952 7.359 0.593 RESID 12 (Q): HA 4.135 4.135 4.052 0.083 RESID 12 (Q): H 8.321 8.321 7.553 0.768 RESID 13 (V): HA 3.722 3.722 4.076 -0.354 RESID 13 (V): H 8.013 8.013 7.990 0.023 RESID 14 (K): HA 4.108 4.108 4.218 -0.110 RESID 14 (K): H 7.795 7.795 7.276 0.519 RESID 15 (V): HA 3.652 3.652 3.634 0.018 RESID 15 (V): H 8.431 8.431 7.101 1.330 RESID 16 (F): HA 4.267 4.267 4.367 -0.100 RESID 16 (F): H 8.535 8.535 7.153 1.382 RESID 17 (N): HA 4.449 4.449 4.597 -0.148 RESID 17 (N): H 8.746 8.746 8.138 0.608 RESID 18 (H): HA 4.480 4.480 5.038 -0.558 RESID 18 (H): H 8.637 8.637 7.755 0.882 RESID 19 (G): H 8.694 8.694 7.809 0.885 RESID 20 (E): HA 3.930 3.930 4.302 -0.372 RESID 20 (E): H 8.327 8.327 7.715 0.612 RESID 21 (H): HA 4.449 4.449 4.861 -0.412 RESID 21 (H): H 8.009 8.009 7.896 0.113 RESID 22 (I): HA 4.000 4.000 4.166 -0.166 RESID 22 (I): H 7.817 7.817 7.677 0.140 RESID 23 (H): HA 4.562 4.562 4.718 -0.156 RESID 23 (H): H 7.997 7.997 7.614 0.383 N HA C CA CB H RESID 4 (D): ----- -0.066 ----- ----- ----- -0.238 RESID 5 (L): ----- 0.031 ----- ----- ----- 0.382 RESID 6 (P): ----- -0.172 ----- ----- ----- ----- RESID 7 (N): ----- -0.006 ----- ----- ----- -0.335 RESID 8 (F): ----- -0.291 ----- ----- ----- -0.004 RESID 9 (G): ----- ----- ----- ----- ----- 0.345 RESID 10 (H): ----- -0.140 ----- ----- ----- 0.419 RESID 11 (I): ----- -0.004 ----- ----- ----- 0.593 RESID 12 (Q): ----- 0.083 ----- ----- ----- 0.768 RESID 13 (V): ----- -0.354 ----- ----- ----- 0.023 RESID 14 (K): ----- -0.110 ----- ----- ----- 0.519 RESID 15 (V): ----- 0.018 ----- ----- ----- 1.330 RESID 16 (F): ----- -0.100 ----- ----- ----- 1.382 RESID 17 (N): ----- -0.148 ----- ----- ----- 0.608 RESID 18 (H): ----- -0.558 ----- ----- ----- 0.882 RESID 19 (G): ----- ----- ----- ----- ----- 0.885 RESID 20 (E): ----- -0.372 ----- ----- ----- 0.612 RESID 21 (H): ----- -0.412 ----- ----- ----- 0.113 RESID 22 (I): ----- -0.166 ----- ----- ----- 0.140 RESID 23 (H): ----- -0.156 ----- ----- ----- 0.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 23 Average Difference: 0.156 +/- 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: 0.632 ppm Count: 20 Average Difference: -0.434 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.306 -0.111 RESID 3 (E): H 8.385 8.385 8.765 -0.380 RESID 4 (D): HA 4.705 4.705 4.290 0.415 RESID 4 (D): H 8.149 8.149 8.103 0.046 RESID 5 (L): HA 4.510 4.510 4.755 -0.245 RESID 5 (L): H 8.003 8.003 7.404 0.599 RESID 6 (P): HA 4.326 4.326 4.845 -0.519 RESID 7 (N): HA 4.578 4.578 4.665 -0.087 RESID 7 (N): H 8.013 8.013 8.427 -0.414 RESID 8 (F): HA 4.296 4.296 4.665 -0.369 RESID 8 (F): H 8.330 8.330 7.778 0.552 RESID 9 (G): H 8.614 8.614 8.364 0.250 RESID 10 (H): HA 4.440 4.440 4.497 -0.057 RESID 10 (H): H 8.085 8.085 7.363 0.722 RESID 11 (I): HA 3.697 3.697 3.750 -0.053 RESID 11 (I): H 7.952 7.952 7.786 0.166 RESID 12 (Q): HA 4.135 4.135 3.901 0.234 RESID 12 (Q): H 8.321 8.321 7.469 0.852 RESID 13 (V): HA 3.722 3.722 3.758 -0.036 RESID 13 (V): H 8.013 8.013 7.341 0.672 RESID 14 (K): HA 4.108 4.108 4.109 -0.001 RESID 14 (K): H 7.795 7.795 7.254 0.541 RESID 15 (V): HA 3.652 3.652 3.772 -0.120 RESID 15 (V): H 8.431 8.431 7.456 0.975 RESID 16 (F): HA 4.267 4.267 4.242 0.025 RESID 16 (F): H 8.535 8.535 8.045 0.490 RESID 17 (N): HA 4.449 4.449 4.700 -0.251 RESID 17 (N): H 8.746 8.746 8.024 0.722 RESID 18 (H): HA 4.480 4.480 4.437 0.043 RESID 18 (H): H 8.637 8.637 7.793 0.845 RESID 19 (G): H 8.694 8.694 7.881 0.813 RESID 20 (E): HA 3.930 3.930 3.851 0.079 RESID 20 (E): H 8.327 8.327 7.682 0.645 RESID 21 (H): HA 4.449 4.449 4.528 -0.079 RESID 21 (H): H 8.009 8.009 7.852 0.157 RESID 22 (I): HA 4.000 4.000 3.968 0.032 RESID 22 (I): H 7.817 7.817 8.405 -0.588 RESID 23 (H): HA 4.562 4.562 4.499 0.063 RESID 23 (H): H 7.997 7.997 8.446 -0.449 N HA C CA CB H RESID 4 (D): ----- 0.415 ----- ----- ----- 0.046 RESID 5 (L): ----- -0.245 ----- ----- ----- 0.599 RESID 6 (P): ----- -0.519 ----- ----- ----- ----- RESID 7 (N): ----- -0.087 ----- ----- ----- -0.414 RESID 8 (F): ----- -0.369 ----- ----- ----- 0.552 RESID 9 (G): ----- ----- ----- ----- ----- 0.250 RESID 10 (H): ----- -0.057 ----- ----- ----- 0.722 RESID 11 (I): ----- -0.053 ----- ----- ----- 0.166 RESID 12 (Q): ----- 0.234 ----- ----- ----- 0.852 RESID 13 (V): ----- -0.036 ----- ----- ----- 0.672 RESID 14 (K): ----- -0.001 ----- ----- ----- 0.541 RESID 15 (V): ----- -0.120 ----- ----- ----- 0.975 RESID 16 (F): ----- 0.025 ----- ----- ----- 0.490 RESID 17 (N): ----- -0.251 ----- ----- ----- 0.722 RESID 18 (H): ----- 0.043 ----- ----- ----- 0.845 RESID 19 (G): ----- ----- ----- ----- ----- 0.813 RESID 20 (E): ----- 0.079 ----- ----- ----- 0.645 RESID 21 (H): ----- -0.079 ----- ----- ----- 0.157 RESID 22 (I): ----- 0.032 ----- ----- ----- -0.588 RESID 23 (H): ----- 0.063 ----- ----- ----- -0.449 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 23 Average Difference: 0.049 +/- 0.191 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: 0.597 ppm Count: 20 Average Difference: -0.361 +/- 0.489 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.498 -0.303 RESID 3 (E): H 8.385 8.385 8.797 -0.412 RESID 4 (D): HA 4.705 4.705 4.706 -0.001 RESID 4 (D): H 8.149 8.149 8.261 -0.112 RESID 5 (L): HA 4.510 4.510 4.609 -0.099 RESID 5 (L): H 8.003 8.003 7.575 0.428 RESID 6 (P): HA 4.326 4.326 4.427 -0.101 RESID 7 (N): HA 4.578 4.578 3.504 1.074 RESID 7 (N): H 8.013 8.013 7.954 0.059 RESID 8 (F): HA 4.296 4.296 4.481 -0.185 RESID 8 (F): H 8.330 8.330 7.688 0.642 RESID 9 (G): H 8.614 8.614 7.297 1.317 RESID 10 (H): HA 4.440 4.440 4.583 -0.143 RESID 10 (H): H 8.085 8.085 7.503 0.582 RESID 11 (I): HA 3.697 3.697 3.928 -0.231 RESID 11 (I): H 7.952 7.952 7.649 0.303 RESID 12 (Q): HA 4.135 4.135 3.831 0.304 RESID 12 (Q): H 8.321 8.321 7.533 0.788 RESID 13 (V): HA 3.722 3.722 3.629 0.093 RESID 13 (V): H 8.013 8.013 7.637 0.376 RESID 14 (K): HA 4.108 4.108 4.100 0.008 RESID 14 (K): H 7.795 7.795 7.405 0.390 RESID 15 (V): HA 3.652 3.652 3.864 -0.212 RESID 15 (V): H 8.431 8.431 7.122 1.309 RESID 16 (F): HA 4.267 4.267 4.321 -0.054 RESID 16 (F): H 8.535 8.535 7.370 1.165 RESID 17 (N): HA 4.449 4.449 4.745 -0.296 RESID 17 (N): H 8.746 8.746 8.071 0.675 RESID 18 (H): HA 4.480 4.480 4.493 -0.013 RESID 18 (H): H 8.637 8.637 7.690 0.947 RESID 19 (G): H 8.694 8.694 8.080 0.614 RESID 20 (E): HA 3.930 3.930 4.200 -0.270 RESID 20 (E): H 8.327 8.327 7.700 0.627 RESID 21 (H): HA 4.449 4.449 4.304 0.145 RESID 21 (H): H 8.009 8.009 8.272 -0.263 RESID 22 (I): HA 4.000 4.000 4.260 -0.260 RESID 22 (I): H 7.817 7.817 7.971 -0.154 RESID 23 (H): HA 4.562 4.562 4.614 -0.052 RESID 23 (H): H 7.997 7.997 8.079 -0.082 N HA C CA CB H RESID 4 (D): ----- -0.001 ----- ----- ----- -0.112 RESID 5 (L): ----- -0.099 ----- ----- ----- 0.428 RESID 6 (P): ----- -0.101 ----- ----- ----- ----- RESID 7 (N): ----- 1.074 ----- ----- ----- 0.059 RESID 8 (F): ----- -0.185 ----- ----- ----- 0.642 RESID 9 (G): ----- ----- ----- ----- ----- 1.317 RESID 10 (H): ----- -0.143 ----- ----- ----- 0.582 RESID 11 (I): ----- -0.231 ----- ----- ----- 0.303 RESID 12 (Q): ----- 0.304 ----- ----- ----- 0.788 RESID 13 (V): ----- 0.093 ----- ----- ----- 0.376 RESID 14 (K): ----- 0.008 ----- ----- ----- 0.390 RESID 15 (V): ----- -0.212 ----- ----- ----- 1.309 RESID 16 (F): ----- -0.054 ----- ----- ----- 1.165 RESID 17 (N): ----- -0.296 ----- ----- ----- 0.675 RESID 18 (H): ----- -0.013 ----- ----- ----- 0.947 RESID 19 (G): ----- ----- ----- ----- ----- 0.614 RESID 20 (E): ----- -0.270 ----- ----- ----- 0.627 RESID 21 (H): ----- 0.145 ----- ----- ----- -0.263 RESID 22 (I): ----- -0.260 ----- ----- ----- -0.154 RESID 23 (H): ----- -0.052 ----- ----- ----- -0.082 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 23 Average Difference: 0.036 +/- 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: 0.677 ppm Count: 20 Average Difference: -0.460 +/- 0.509 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.367 -0.172 RESID 3 (E): H 8.385 8.385 9.030 -0.645 RESID 4 (D): HA 4.705 4.705 4.460 0.245 RESID 4 (D): H 8.149 8.149 8.402 -0.253 RESID 5 (L): HA 4.510 4.510 4.716 -0.206 RESID 5 (L): H 8.003 8.003 7.762 0.241 RESID 6 (P): HA 4.326 4.326 4.752 -0.426 RESID 7 (N): HA 4.578 4.578 4.656 -0.078 RESID 7 (N): H 8.013 8.013 8.323 -0.310 RESID 8 (F): HA 4.296 4.296 4.523 -0.227 RESID 8 (F): H 8.330 8.330 8.631 -0.301 RESID 9 (G): H 8.614 8.614 8.743 -0.129 RESID 10 (H): HA 4.440 4.440 4.437 0.003 RESID 10 (H): H 8.085 8.085 8.124 -0.039 RESID 11 (I): HA 3.697 3.697 3.504 0.193 RESID 11 (I): H 7.952 7.952 7.358 0.594 RESID 12 (Q): HA 4.135 4.135 3.545 0.590 RESID 12 (Q): H 8.321 8.321 7.277 1.044 RESID 13 (V): HA 3.722 3.722 3.629 0.093 RESID 13 (V): H 8.013 8.013 7.395 0.618 RESID 14 (K): HA 4.108 4.108 3.974 0.134 RESID 14 (K): H 7.795 7.795 7.201 0.594 RESID 15 (V): HA 3.652 3.652 3.743 -0.091 RESID 15 (V): H 8.431 8.431 7.260 1.171 RESID 16 (F): HA 4.267 4.267 4.299 -0.032 RESID 16 (F): H 8.535 8.535 7.208 1.327 RESID 17 (N): HA 4.449 4.449 4.685 -0.236 RESID 17 (N): H 8.746 8.746 8.016 0.730 RESID 18 (H): HA 4.480 4.480 4.828 -0.348 RESID 18 (H): H 8.637 8.637 7.720 0.917 RESID 19 (G): H 8.694 8.694 7.820 0.874 RESID 20 (E): HA 3.930 3.930 4.133 -0.203 RESID 20 (E): H 8.327 8.327 7.631 0.696 RESID 21 (H): HA 4.449 4.449 4.630 -0.181 RESID 21 (H): H 8.009 8.009 8.011 -0.002 RESID 22 (I): HA 4.000 4.000 4.115 -0.115 RESID 22 (I): H 7.817 7.817 8.644 -0.827 RESID 23 (H): HA 4.562 4.562 4.119 0.443 RESID 23 (H): H 7.997 7.997 8.079 -0.082 N HA C CA CB H RESID 4 (D): ----- 0.245 ----- ----- ----- -0.253 RESID 5 (L): ----- -0.206 ----- ----- ----- 0.241 RESID 6 (P): ----- -0.426 ----- ----- ----- ----- RESID 7 (N): ----- -0.078 ----- ----- ----- -0.310 RESID 8 (F): ----- -0.227 ----- ----- ----- -0.301 RESID 9 (G): ----- ----- ----- ----- ----- -0.129 RESID 10 (H): ----- 0.003 ----- ----- ----- -0.039 RESID 11 (I): ----- 0.193 ----- ----- ----- 0.594 RESID 12 (Q): ----- 0.590 ----- ----- ----- 1.044 RESID 13 (V): ----- 0.093 ----- ----- ----- 0.618 RESID 14 (K): ----- 0.134 ----- ----- ----- 0.594 RESID 15 (V): ----- -0.091 ----- ----- ----- 1.171 RESID 16 (F): ----- -0.032 ----- ----- ----- 1.327 RESID 17 (N): ----- -0.236 ----- ----- ----- 0.730 RESID 18 (H): ----- -0.348 ----- ----- ----- 0.917 RESID 19 (G): ----- ----- ----- ----- ----- 0.874 RESID 20 (E): ----- -0.203 ----- ----- ----- 0.696 RESID 21 (H): ----- -0.181 ----- ----- ----- -0.002 RESID 22 (I): ----- -0.115 ----- ----- ----- -0.827 RESID 23 (H): ----- 0.443 ----- ----- ----- -0.082 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 23 Average Difference: 0.003 +/- 0.254 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: 0.684 ppm Count: 20 Average Difference: -0.311 +/- 0.625 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.459 -0.264 RESID 3 (E): H 8.385 8.385 8.872 -0.487 RESID 4 (D): HA 4.705 4.705 4.624 0.081 RESID 4 (D): H 8.149 8.149 8.094 0.055 RESID 5 (L): HA 4.510 4.510 4.697 -0.187 RESID 5 (L): H 8.003 8.003 8.179 -0.176 RESID 6 (P): HA 4.326 4.326 4.625 -0.299 RESID 7 (N): HA 4.578 4.578 4.665 -0.087 RESID 7 (N): H 8.013 8.013 7.990 0.023 RESID 8 (F): HA 4.296 4.296 4.595 -0.299 RESID 8 (F): H 8.330 8.330 7.204 1.126 RESID 9 (G): H 8.614 8.614 7.617 0.997 RESID 10 (H): HA 4.440 4.440 4.620 -0.180 RESID 10 (H): H 8.085 8.085 7.603 0.482 RESID 11 (I): HA 3.697 3.697 3.868 -0.171 RESID 11 (I): H 7.952 7.952 8.169 -0.217 RESID 12 (Q): HA 4.135 4.135 4.144 -0.009 RESID 12 (Q): H 8.321 8.321 8.429 -0.108 RESID 13 (V): HA 3.722 3.722 3.581 0.141 RESID 13 (V): H 8.013 8.013 7.809 0.204 RESID 14 (K): HA 4.108 4.108 3.848 0.260 RESID 14 (K): H 7.795 7.795 7.284 0.511 RESID 15 (V): HA 3.652 3.652 3.717 -0.065 RESID 15 (V): H 8.431 8.431 7.347 1.084 RESID 16 (F): HA 4.267 4.267 4.203 0.064 RESID 16 (F): H 8.535 8.535 8.057 0.478 RESID 17 (N): HA 4.449 4.449 4.500 -0.051 RESID 17 (N): H 8.746 8.746 7.673 1.073 RESID 18 (H): HA 4.480 4.480 4.446 0.034 RESID 18 (H): H 8.637 8.637 7.795 0.842 RESID 19 (G): H 8.694 8.694 7.945 0.749 RESID 20 (E): HA 3.930 3.930 3.728 0.202 RESID 20 (E): H 8.327 8.327 7.587 0.740 RESID 21 (H): HA 4.449 4.449 2.845 1.604 RESID 21 (H): H 8.009 8.009 7.785 0.224 RESID 22 (I): HA 4.000 4.000 4.468 -0.468 RESID 22 (I): H 7.817 7.817 8.183 -0.366 RESID 23 (H): HA 4.562 4.562 4.738 -0.176 RESID 23 (H): H 7.997 7.997 7.712 0.285 N HA C CA CB H RESID 4 (D): ----- 0.081 ----- ----- ----- 0.055 RESID 5 (L): ----- -0.187 ----- ----- ----- -0.176 RESID 6 (P): ----- -0.299 ----- ----- ----- ----- RESID 7 (N): ----- -0.087 ----- ----- ----- 0.023 RESID 8 (F): ----- -0.299 ----- ----- ----- 1.126 RESID 9 (G): ----- ----- ----- ----- ----- 0.997 RESID 10 (H): ----- -0.180 ----- ----- ----- 0.482 RESID 11 (I): ----- -0.171 ----- ----- ----- -0.217 RESID 12 (Q): ----- -0.009 ----- ----- ----- -0.108 RESID 13 (V): ----- 0.141 ----- ----- ----- 0.204 RESID 14 (K): ----- 0.260 ----- ----- ----- 0.511 RESID 15 (V): ----- -0.065 ----- ----- ----- 1.084 RESID 16 (F): ----- 0.064 ----- ----- ----- 0.478 RESID 17 (N): ----- -0.051 ----- ----- ----- 1.073 RESID 18 (H): ----- 0.034 ----- ----- ----- 0.842 RESID 19 (G): ----- ----- ----- ----- ----- 0.749 RESID 20 (E): ----- 0.202 ----- ----- ----- 0.740 RESID 21 (H): ----- 1.604 ----- ----- ----- 0.224 RESID 22 (I): ----- -0.468 ----- ----- ----- -0.366 RESID 23 (H): ----- -0.176 ----- ----- ----- 0.285 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 23 Average Difference: -0.003 +/- 0.393 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: 0.623 ppm Count: 20 Average Difference: -0.376 +/- 0.510 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.135 0.060 RESID 3 (E): H 8.385 8.385 7.180 1.205 RESID 4 (D): HA 4.705 4.705 4.367 0.338 RESID 4 (D): H 8.149 8.149 8.127 0.022 RESID 5 (L): HA 4.510 4.510 4.889 -0.379 RESID 5 (L): H 8.003 8.003 7.442 0.561 RESID 6 (P): HA 4.326 4.326 4.709 -0.383 RESID 7 (N): HA 4.578 4.578 4.623 -0.045 RESID 7 (N): H 8.013 8.013 8.162 -0.149 RESID 8 (F): HA 4.296 4.296 4.591 -0.295 RESID 8 (F): H 8.330 8.330 8.534 -0.204 RESID 9 (G): H 8.614 8.614 8.612 0.002 RESID 10 (H): HA 4.440 4.440 4.528 -0.088 RESID 10 (H): H 8.085 8.085 7.326 0.759 RESID 11 (I): HA 3.697 3.697 3.609 0.088 RESID 11 (I): H 7.952 7.952 7.396 0.556 RESID 12 (Q): HA 4.135 4.135 3.827 0.308 RESID 12 (Q): H 8.321 8.321 7.364 0.957 RESID 13 (V): HA 3.722 3.722 3.638 0.084 RESID 13 (V): H 8.013 8.013 7.145 0.868 RESID 14 (K): HA 4.108 4.108 3.920 0.188 RESID 14 (K): H 7.795 7.795 7.124 0.671 RESID 15 (V): HA 3.652 3.652 3.621 0.031 RESID 15 (V): H 8.431 8.431 7.344 1.087 RESID 16 (F): HA 4.267 4.267 4.116 0.151 RESID 16 (F): H 8.535 8.535 7.709 0.826 RESID 17 (N): HA 4.449 4.449 4.385 0.064 RESID 17 (N): H 8.746 8.746 7.824 0.922 RESID 18 (H): HA 4.480 4.480 4.140 0.340 RESID 18 (H): H 8.637 8.637 7.335 1.302 RESID 19 (G): H 8.694 8.694 7.567 1.127 RESID 20 (E): HA 3.930 3.930 4.387 -0.457 RESID 20 (E): H 8.327 8.327 7.193 1.134 RESID 21 (H): HA 4.449 4.449 4.411 0.038 RESID 21 (H): H 8.009 8.009 8.593 -0.584 RESID 22 (I): HA 4.000 4.000 4.190 -0.190 RESID 22 (I): H 7.817 7.817 8.628 -0.811 RESID 23 (H): HA 4.562 4.562 4.674 -0.112 RESID 23 (H): H 7.997 7.997 8.039 -0.042 N HA C CA CB H RESID 4 (D): ----- 0.338 ----- ----- ----- 0.022 RESID 5 (L): ----- -0.379 ----- ----- ----- 0.561 RESID 6 (P): ----- -0.383 ----- ----- ----- ----- RESID 7 (N): ----- -0.045 ----- ----- ----- -0.149 RESID 8 (F): ----- -0.295 ----- ----- ----- -0.204 RESID 9 (G): ----- ----- ----- ----- ----- 0.002 RESID 10 (H): ----- -0.088 ----- ----- ----- 0.759 RESID 11 (I): ----- 0.088 ----- ----- ----- 0.556 RESID 12 (Q): ----- 0.308 ----- ----- ----- 0.957 RESID 13 (V): ----- 0.084 ----- ----- ----- 0.868 RESID 14 (K): ----- 0.188 ----- ----- ----- 0.671 RESID 15 (V): ----- 0.031 ----- ----- ----- 1.087 RESID 16 (F): ----- 0.151 ----- ----- ----- 0.826 RESID 17 (N): ----- 0.064 ----- ----- ----- 0.922 RESID 18 (H): ----- 0.340 ----- ----- ----- 1.302 RESID 19 (G): ----- ----- ----- ----- ----- 1.127 RESID 20 (E): ----- -0.457 ----- ----- ----- 1.134 RESID 21 (H): ----- 0.038 ----- ----- ----- -0.584 RESID 22 (I): ----- -0.190 ----- ----- ----- -0.811 RESID 23 (H): ----- -0.112 ----- ----- ----- -0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 23 Average Difference: 0.001 +/- 0.233 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: 0.800 ppm Count: 20 Average Difference: -0.510 +/- 0.632 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.460 -0.265 RESID 3 (E): H 8.385 8.385 7.491 0.894 RESID 4 (D): HA 4.705 4.705 4.674 0.031 RESID 4 (D): H 8.149 8.149 8.652 -0.503 RESID 5 (L): HA 4.510 4.510 4.509 0.001 RESID 5 (L): H 8.003 8.003 7.584 0.419 RESID 6 (P): HA 4.326 4.326 3.294 1.032 RESID 7 (N): HA 4.578 4.578 4.528 0.050 RESID 7 (N): H 8.013 8.013 7.750 0.263 RESID 8 (F): HA 4.296 4.296 4.521 -0.225 RESID 8 (F): H 8.330 8.330 7.322 1.008 RESID 9 (G): H 8.614 8.614 7.715 0.899 RESID 10 (H): HA 4.440 4.440 4.573 -0.133 RESID 10 (H): H 8.085 8.085 7.761 0.324 RESID 11 (I): HA 3.697 3.697 3.833 -0.136 RESID 11 (I): H 7.952 7.952 7.759 0.193 RESID 12 (Q): HA 4.135 4.135 4.102 0.033 RESID 12 (Q): H 8.321 8.321 7.836 0.485 RESID 13 (V): HA 3.722 3.722 3.793 -0.071 RESID 13 (V): H 8.013 8.013 7.377 0.636 RESID 14 (K): HA 4.108 4.108 4.142 -0.034 RESID 14 (K): H 7.795 7.795 7.286 0.509 RESID 15 (V): HA 3.652 3.652 3.845 -0.193 RESID 15 (V): H 8.431 8.431 7.647 0.784 RESID 16 (F): HA 4.267 4.267 4.233 0.034 RESID 16 (F): H 8.535 8.535 8.042 0.493 RESID 17 (N): HA 4.449 4.449 4.318 0.131 RESID 17 (N): H 8.746 8.746 7.978 0.768 RESID 18 (H): HA 4.480 4.480 4.522 -0.042 RESID 18 (H): H 8.637 8.637 7.657 0.980 RESID 19 (G): H 8.694 8.694 7.972 0.722 RESID 20 (E): HA 3.930 3.930 4.013 -0.083 RESID 20 (E): H 8.327 8.327 7.559 0.768 RESID 21 (H): HA 4.449 4.449 4.089 0.360 RESID 21 (H): H 8.009 8.009 8.052 -0.043 RESID 22 (I): HA 4.000 4.000 3.939 0.061 RESID 22 (I): H 7.817 7.817 8.422 -0.605 RESID 23 (H): HA 4.562 4.562 4.150 0.412 RESID 23 (H): H 7.997 7.997 8.629 -0.632 N HA C CA CB H RESID 4 (D): ----- 0.031 ----- ----- ----- -0.503 RESID 5 (L): ----- 0.001 ----- ----- ----- 0.419 RESID 6 (P): ----- 1.032 ----- ----- ----- ----- RESID 7 (N): ----- 0.050 ----- ----- ----- 0.263 RESID 8 (F): ----- -0.225 ----- ----- ----- 1.008 RESID 9 (G): ----- ----- ----- ----- ----- 0.899 RESID 10 (H): ----- -0.133 ----- ----- ----- 0.324 RESID 11 (I): ----- -0.136 ----- ----- ----- 0.193 RESID 12 (Q): ----- 0.033 ----- ----- ----- 0.485 RESID 13 (V): ----- -0.071 ----- ----- ----- 0.636 RESID 14 (K): ----- -0.034 ----- ----- ----- 0.509 RESID 15 (V): ----- -0.193 ----- ----- ----- 0.784 RESID 16 (F): ----- 0.034 ----- ----- ----- 0.493 RESID 17 (N): ----- 0.131 ----- ----- ----- 0.768 RESID 18 (H): ----- -0.042 ----- ----- ----- 0.980 RESID 19 (G): ----- ----- ----- ----- ----- 0.722 RESID 20 (E): ----- -0.083 ----- ----- ----- 0.768 RESID 21 (H): ----- 0.360 ----- ----- ----- -0.043 RESID 22 (I): ----- 0.061 ----- ----- ----- -0.605 RESID 23 (H): ----- 0.412 ----- ----- ----- -0.632 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 23 Average Difference: -0.052 +/- 0.268 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: 0.650 ppm Count: 20 Average Difference: -0.418 +/- 0.511 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.546 -0.351 RESID 3 (E): H 8.385 8.385 8.731 -0.346 RESID 4 (D): HA 4.705 4.705 4.590 0.115 RESID 4 (D): H 8.149 8.149 8.090 0.059 RESID 5 (L): HA 4.510 4.510 4.810 -0.300 RESID 5 (L): H 8.003 8.003 7.714 0.289 RESID 6 (P): HA 4.326 4.326 4.764 -0.438 RESID 7 (N): HA 4.578 4.578 4.885 -0.307 RESID 7 (N): H 8.013 8.013 8.372 -0.359 RESID 8 (F): HA 4.296 4.296 4.555 -0.259 RESID 8 (F): H 8.330 8.330 7.411 0.919 RESID 9 (G): H 8.614 8.614 8.344 0.270 RESID 10 (H): HA 4.440 4.440 4.657 -0.217 RESID 10 (H): H 8.085 8.085 7.575 0.510 RESID 11 (I): HA 3.697 3.697 3.850 -0.153 RESID 11 (I): H 7.952 7.952 7.444 0.508 RESID 12 (Q): HA 4.135 4.135 3.736 0.399 RESID 12 (Q): H 8.321 8.321 8.136 0.185 RESID 13 (V): HA 3.722 3.722 3.473 0.249 RESID 13 (V): H 8.013 8.013 7.791 0.222 RESID 14 (K): HA 4.108 4.108 4.232 -0.124 RESID 14 (K): H 7.795 7.795 7.193 0.602 RESID 15 (V): HA 3.652 3.652 3.747 -0.095 RESID 15 (V): H 8.431 8.431 7.295 1.136 RESID 16 (F): HA 4.267 4.267 4.487 -0.220 RESID 16 (F): H 8.535 8.535 7.309 1.226 RESID 17 (N): HA 4.449 4.449 4.869 -0.420 RESID 17 (N): H 8.746 8.746 8.116 0.630 RESID 18 (H): HA 4.480 4.480 4.490 -0.010 RESID 18 (H): H 8.637 8.637 7.882 0.755 RESID 19 (G): H 8.694 8.694 7.999 0.695 RESID 20 (E): HA 3.930 3.930 4.289 -0.359 RESID 20 (E): H 8.327 8.327 8.025 0.302 RESID 21 (H): HA 4.449 4.449 4.353 0.096 RESID 21 (H): H 8.009 8.009 7.653 0.356 RESID 22 (I): HA 4.000 4.000 3.559 0.441 RESID 22 (I): H 7.817 7.817 8.374 -0.557 RESID 23 (H): HA 4.562 4.562 4.243 0.319 RESID 23 (H): H 7.997 7.997 8.198 -0.201 N HA C CA CB H RESID 4 (D): ----- 0.115 ----- ----- ----- 0.059 RESID 5 (L): ----- -0.300 ----- ----- ----- 0.289 RESID 6 (P): ----- -0.438 ----- ----- ----- ----- RESID 7 (N): ----- -0.307 ----- ----- ----- -0.359 RESID 8 (F): ----- -0.259 ----- ----- ----- 0.919 RESID 9 (G): ----- ----- ----- ----- ----- 0.270 RESID 10 (H): ----- -0.217 ----- ----- ----- 0.510 RESID 11 (I): ----- -0.153 ----- ----- ----- 0.508 RESID 12 (Q): ----- 0.399 ----- ----- ----- 0.185 RESID 13 (V): ----- 0.249 ----- ----- ----- 0.222 RESID 14 (K): ----- -0.124 ----- ----- ----- 0.602 RESID 15 (V): ----- -0.095 ----- ----- ----- 1.136 RESID 16 (F): ----- -0.220 ----- ----- ----- 1.226 RESID 17 (N): ----- -0.420 ----- ----- ----- 0.630 RESID 18 (H): ----- -0.010 ----- ----- ----- 0.755 RESID 19 (G): ----- ----- ----- ----- ----- 0.695 RESID 20 (E): ----- -0.359 ----- ----- ----- 0.302 RESID 21 (H): ----- 0.096 ----- ----- ----- 0.356 RESID 22 (I): ----- 0.441 ----- ----- ----- -0.557 RESID 23 (H): ----- 0.319 ----- ----- ----- -0.201 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 23 Average Difference: 0.067 +/- 0.262 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: 0.593 ppm Count: 20 Average Difference: -0.360 +/- 0.483 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.216 -0.021 RESID 3 (E): H 8.385 8.385 8.167 0.218 RESID 4 (D): HA 4.705 4.705 4.508 0.197 RESID 4 (D): H 8.149 8.149 8.052 0.097 RESID 5 (L): HA 4.510 4.510 4.469 0.041 RESID 5 (L): H 8.003 8.003 7.454 0.549 RESID 6 (P): HA 4.326 4.326 4.763 -0.436 RESID 7 (N): HA 4.578 4.578 4.656 -0.078 RESID 7 (N): H 8.013 8.013 8.598 -0.585 RESID 8 (F): HA 4.296 4.296 4.713 -0.417 RESID 8 (F): H 8.330 8.330 8.466 -0.136 RESID 9 (G): H 8.614 8.614 8.335 0.279 RESID 10 (H): HA 4.440 4.440 4.723 -0.283 RESID 10 (H): H 8.085 8.085 8.242 -0.157 RESID 11 (I): HA 3.697 3.697 3.949 -0.252 RESID 11 (I): H 7.952 7.952 7.945 0.007 RESID 12 (Q): HA 4.135 4.135 4.121 0.014 RESID 12 (Q): H 8.321 8.321 7.842 0.479 RESID 13 (V): HA 3.722 3.722 3.831 -0.109 RESID 13 (V): H 8.013 8.013 8.037 -0.024 RESID 14 (K): HA 4.108 4.108 4.108 -0.000 RESID 14 (K): H 7.795 7.795 7.610 0.185 RESID 15 (V): HA 3.652 3.652 3.847 -0.195 RESID 15 (V): H 8.431 8.431 7.402 1.029 RESID 16 (F): HA 4.267 4.267 4.139 0.128 RESID 16 (F): H 8.535 8.535 8.067 0.468 RESID 17 (N): HA 4.449 4.449 4.534 -0.085 RESID 17 (N): H 8.746 8.746 8.081 0.665 RESID 18 (H): HA 4.480 4.480 4.463 0.017 RESID 18 (H): H 8.637 8.637 7.471 1.166 RESID 19 (G): H 8.694 8.694 7.780 0.914 RESID 20 (E): HA 3.930 3.930 3.927 0.003 RESID 20 (E): H 8.327 8.327 7.402 0.925 RESID 21 (H): HA 4.449 4.449 4.501 -0.052 RESID 21 (H): H 8.009 8.009 7.736 0.273 RESID 22 (I): HA 4.000 4.000 3.827 0.173 RESID 22 (I): H 7.817 7.817 8.210 -0.393 RESID 23 (H): HA 4.562 4.562 4.810 -0.248 RESID 23 (H): H 7.997 7.997 7.984 0.013 N HA C CA CB H RESID 4 (D): ----- 0.197 ----- ----- ----- 0.097 RESID 5 (L): ----- 0.041 ----- ----- ----- 0.549 RESID 6 (P): ----- -0.436 ----- ----- ----- ----- RESID 7 (N): ----- -0.078 ----- ----- ----- -0.585 RESID 8 (F): ----- -0.417 ----- ----- ----- -0.136 RESID 9 (G): ----- ----- ----- ----- ----- 0.279 RESID 10 (H): ----- -0.283 ----- ----- ----- -0.157 RESID 11 (I): ----- -0.252 ----- ----- ----- 0.007 RESID 12 (Q): ----- 0.014 ----- ----- ----- 0.479 RESID 13 (V): ----- -0.109 ----- ----- ----- -0.024 RESID 14 (K): ----- -0.000 ----- ----- ----- 0.185 RESID 15 (V): ----- -0.195 ----- ----- ----- 1.029 RESID 16 (F): ----- 0.128 ----- ----- ----- 0.468 RESID 17 (N): ----- -0.085 ----- ----- ----- 0.665 RESID 18 (H): ----- 0.017 ----- ----- ----- 1.166 RESID 19 (G): ----- ----- ----- ----- ----- 0.914 RESID 20 (E): ----- 0.003 ----- ----- ----- 0.925 RESID 21 (H): ----- -0.052 ----- ----- ----- 0.273 RESID 22 (I): ----- 0.173 ----- ----- ----- -0.393 RESID 23 (H): ----- -0.248 ----- ----- ----- 0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 23 Average Difference: 0.061 +/- 0.178 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: 0.551 ppm Count: 20 Average Difference: -0.299 +/- 0.476 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (E): HA 4.195 4.195 4.320 -0.125 RESID 3 (E): H 8.385 8.385 8.515 -0.130 RESID 4 (D): HA 4.705 4.705 4.826 -0.121 RESID 4 (D): H 8.149 8.149 8.569 -0.420 RESID 5 (L): HA 4.510 4.510 4.879 -0.369 RESID 5 (L): H 8.003 8.003 7.787 0.216 RESID 6 (P): HA 4.326 4.326 4.543 -0.217 RESID 7 (N): HA 4.578 4.578 4.583 -0.005 RESID 7 (N): H 8.013 8.013 8.117 -0.104 RESID 8 (F): HA 4.296 4.296 4.442 -0.146 RESID 8 (F): H 8.330 8.330 8.073 0.257 RESID 9 (G): H 8.614 8.614 8.389 0.225 RESID 10 (H): HA 4.440 4.440 4.496 -0.056 RESID 10 (H): H 8.085 8.085 7.371 0.714 RESID 11 (I): HA 3.697 3.697 3.608 0.089 RESID 11 (I): H 7.952 7.952 7.142 0.810 RESID 12 (Q): HA 4.135 4.135 3.659 0.476 RESID 12 (Q): H 8.321 8.321 7.519 0.802 RESID 13 (V): HA 3.722 3.722 3.555 0.167 RESID 13 (V): H 8.013 8.013 7.349 0.664 RESID 14 (K): HA 4.108 4.108 4.032 0.076 RESID 14 (K): H 7.795 7.795 7.316 0.479 RESID 15 (V): HA 3.652 3.652 3.625 0.027 RESID 15 (V): H 8.431 8.431 7.160 1.271 RESID 16 (F): HA 4.267 4.267 4.231 0.036 RESID 16 (F): H 8.535 8.535 7.290 1.245 RESID 17 (N): HA 4.449 4.449 4.514 -0.065 RESID 17 (N): H 8.746 8.746 7.952 0.794 RESID 18 (H): HA 4.480 4.480 4.453 0.027 RESID 18 (H): H 8.637 8.637 7.873 0.764 RESID 19 (G): H 8.694 8.694 7.849 0.845 RESID 20 (E): HA 3.930 3.930 4.446 -0.516 RESID 20 (E): H 8.327 8.327 8.244 0.083 RESID 21 (H): HA 4.449 4.449 5.090 -0.641 RESID 21 (H): H 8.009 8.009 8.024 -0.015 RESID 22 (I): HA 4.000 4.000 4.244 -0.244 RESID 22 (I): H 7.817 7.817 7.744 0.073 RESID 23 (H): HA 4.562 4.562 4.524 0.038 RESID 23 (H): H 7.997 7.997 7.720 0.277 N HA C CA CB H RESID 4 (D): ----- -0.121 ----- ----- ----- -0.420 RESID 5 (L): ----- -0.369 ----- ----- ----- 0.216 RESID 6 (P): ----- -0.217 ----- ----- ----- ----- RESID 7 (N): ----- -0.005 ----- ----- ----- -0.104 RESID 8 (F): ----- -0.146 ----- ----- ----- 0.257 RESID 9 (G): ----- ----- ----- ----- ----- 0.225 RESID 10 (H): ----- -0.056 ----- ----- ----- 0.714 RESID 11 (I): ----- 0.089 ----- ----- ----- 0.810 RESID 12 (Q): ----- 0.476 ----- ----- ----- 0.802 RESID 13 (V): ----- 0.167 ----- ----- ----- 0.664 RESID 14 (K): ----- 0.076 ----- ----- ----- 0.479 RESID 15 (V): ----- 0.027 ----- ----- ----- 1.271 RESID 16 (F): ----- 0.036 ----- ----- ----- 1.245 RESID 17 (N): ----- -0.065 ----- ----- ----- 0.794 RESID 18 (H): ----- 0.027 ----- ----- ----- 0.764 RESID 19 (G): ----- ----- ----- ----- ----- 0.845 RESID 20 (E): ----- -0.516 ----- ----- ----- 0.083 RESID 21 (H): ----- -0.641 ----- ----- ----- -0.015 RESID 22 (I): ----- -0.244 ----- ----- ----- 0.073 RESID 23 (H): ----- 0.038 ----- ----- ----- 0.277 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 23 Average Difference: 0.055 +/- 0.244 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: 0.634 ppm Count: 20 Average Difference: -0.443 +/- 0.465 ppm