For BMRB entry 18858: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.459 0.429 RESID 2 (I): H 8.399 8.399 7.915 0.484 RESID 3 (V): HA 3.635 3.635 3.686 -0.051 RESID 3 (V): H 7.945 7.945 8.048 -0.103 RESID 4 (E): HA 4.197 4.197 4.079 0.118 RESID 4 (E): H 8.038 8.038 8.158 -0.120 RESID 5 (Q): HA 3.994 3.994 4.286 -0.292 RESID 5 (Q): H 8.207 8.207 7.812 0.395 RESID 6 (C): HA 4.841 4.841 4.614 0.227 RESID 6 (C): H 8.159 8.159 8.396 -0.237 RESID 7 (C): HA 4.781 4.781 4.332 0.449 RESID 7 (C): H 8.232 8.232 8.347 -0.115 RESID 8 (T): HA 4.010 4.010 4.257 -0.247 RESID 8 (T): H 8.079 8.079 7.851 0.228 RESID 9 (S): HA 4.701 4.701 4.693 0.008 RESID 9 (S): H 7.384 7.384 7.656 -0.272 RESID 10 (I): HA 4.386 4.386 4.322 0.064 RESID 10 (I): H 7.751 7.751 8.288 -0.537 RESID 11 (C): HA 5.013 5.013 4.953 0.060 RESID 11 (C): H 9.481 9.481 8.628 0.853 RESID 12 (S): HA 4.564 4.564 4.689 -0.125 RESID 12 (S): H 8.572 8.572 8.093 0.479 RESID 13 (L): HA 3.926 3.926 3.934 -0.008 RESID 13 (L): H 8.635 8.635 8.635 -0.000 RESID 14 (Y): HA 4.119 4.119 4.412 -0.293 RESID 14 (Y): H 7.466 7.466 7.399 0.067 RESID 15 (Q): HA 3.947 3.947 4.332 -0.385 RESID 15 (Q): H 7.507 7.507 7.939 -0.432 RESID 16 (L): HA 4.112 4.112 4.144 -0.032 RESID 16 (L): H 7.991 7.991 8.937 -0.946 RESID 17 (E): HA 4.122 4.122 4.053 0.069 RESID 17 (E): H 8.014 8.014 8.066 -0.052 RESID 18 (N): HA 4.412 4.412 4.450 -0.038 RESID 18 (N): H 7.399 7.399 7.807 -0.408 RESID 19 (Y): HA 4.359 4.359 4.682 -0.323 RESID 19 (Y): H 7.846 7.846 7.457 0.389 RESID 20 (C): HA 4.753 4.753 4.509 0.244 RESID 20 (C): H 7.363 7.363 7.628 -0.265 N HA C CA CB H RESID 3 (V): ----- -0.051 ----- ----- ----- -0.103 RESID 4 (E): ----- 0.118 ----- ----- ----- -0.120 RESID 5 (Q): ----- -0.292 ----- ----- ----- 0.395 RESID 6 (C): ----- 0.227 ----- ----- ----- -0.237 RESID 7 (C): ----- 0.449 ----- ----- ----- -0.115 RESID 8 (T): ----- -0.247 ----- ----- ----- 0.228 RESID 9 (S): ----- 0.008 ----- ----- ----- -0.272 RESID 10 (I): ----- 0.064 ----- ----- ----- -0.537 RESID 11 (C): ----- 0.060 ----- ----- ----- 0.853 RESID 12 (S): ----- -0.125 ----- ----- ----- 0.479 RESID 13 (L): ----- -0.008 ----- ----- ----- -0.000 RESID 14 (Y): ----- -0.293 ----- ----- ----- 0.067 RESID 15 (Q): ----- -0.385 ----- ----- ----- -0.432 RESID 16 (L): ----- -0.032 ----- ----- ----- -0.946 RESID 17 (E): ----- 0.069 ----- ----- ----- -0.052 RESID 18 (N): ----- -0.038 ----- ----- ----- -0.408 RESID 19 (Y): ----- -0.323 ----- ----- ----- 0.389 RESID 20 (C): ----- 0.244 ----- ----- ----- -0.265 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 19 Average Difference: 0.007 +/- 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: 0.419 ppm Count: 19 Average Difference: 0.031 +/- 0.429 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.788 0.100 RESID 2 (I): H 8.399 8.399 8.197 0.202 RESID 3 (V): HA 3.635 3.635 3.642 -0.007 RESID 3 (V): H 7.945 7.945 7.976 -0.031 RESID 4 (E): HA 4.197 4.197 4.135 0.062 RESID 4 (E): H 8.038 8.038 8.698 -0.660 RESID 5 (Q): HA 3.994 3.994 4.364 -0.370 RESID 5 (Q): H 8.207 8.207 7.670 0.537 RESID 6 (C): HA 4.841 4.841 4.804 0.037 RESID 6 (C): H 8.159 8.159 8.289 -0.130 RESID 7 (C): HA 4.781 4.781 4.534 0.247 RESID 7 (C): H 8.232 8.232 8.016 0.216 RESID 8 (T): HA 4.010 4.010 4.297 -0.287 RESID 8 (T): H 8.079 8.079 7.872 0.207 RESID 9 (S): HA 4.701 4.701 4.699 0.002 RESID 9 (S): H 7.384 7.384 7.704 -0.320 RESID 10 (I): HA 4.386 4.386 4.034 0.352 RESID 10 (I): H 7.751 7.751 8.236 -0.485 RESID 11 (C): HA 5.013 5.013 4.845 0.168 RESID 11 (C): H 9.481 9.481 8.396 1.085 RESID 12 (S): HA 4.564 4.564 4.838 -0.274 RESID 12 (S): H 8.572 8.572 8.201 0.370 RESID 13 (L): HA 3.926 3.926 4.118 -0.192 RESID 13 (L): H 8.635 8.635 8.639 -0.004 RESID 14 (Y): HA 4.119 4.119 4.498 -0.379 RESID 14 (Y): H 7.466 7.466 7.486 -0.020 RESID 15 (Q): HA 3.947 3.947 4.288 -0.341 RESID 15 (Q): H 7.507 7.507 8.014 -0.507 RESID 16 (L): HA 4.112 4.112 4.214 -0.102 RESID 16 (L): H 7.991 7.991 8.833 -0.842 RESID 17 (E): HA 4.122 4.122 4.065 0.057 RESID 17 (E): H 8.014 8.014 8.120 -0.106 RESID 18 (N): HA 4.412 4.412 4.430 -0.018 RESID 18 (N): H 7.399 7.399 7.901 -0.502 RESID 19 (Y): HA 4.359 4.359 4.703 -0.344 RESID 19 (Y): H 7.846 7.846 7.498 0.348 RESID 20 (C): HA 4.753 4.753 4.486 0.267 RESID 20 (C): H 7.363 7.363 7.940 -0.577 N HA C CA CB H RESID 3 (V): ----- -0.007 ----- ----- ----- -0.031 RESID 4 (E): ----- 0.062 ----- ----- ----- -0.660 RESID 5 (Q): ----- -0.370 ----- ----- ----- 0.537 RESID 6 (C): ----- 0.037 ----- ----- ----- -0.130 RESID 7 (C): ----- 0.247 ----- ----- ----- 0.216 RESID 8 (T): ----- -0.287 ----- ----- ----- 0.207 RESID 9 (S): ----- 0.002 ----- ----- ----- -0.320 RESID 10 (I): ----- 0.352 ----- ----- ----- -0.485 RESID 11 (C): ----- 0.168 ----- ----- ----- 1.085 RESID 12 (S): ----- -0.274 ----- ----- ----- 0.370 RESID 13 (L): ----- -0.192 ----- ----- ----- -0.004 RESID 14 (Y): ----- -0.379 ----- ----- ----- -0.020 RESID 15 (Q): ----- -0.341 ----- ----- ----- -0.507 RESID 16 (L): ----- -0.102 ----- ----- ----- -0.842 RESID 17 (E): ----- 0.057 ----- ----- ----- -0.106 RESID 18 (N): ----- -0.018 ----- ----- ----- -0.502 RESID 19 (Y): ----- -0.344 ----- ----- ----- 0.348 RESID 20 (C): ----- 0.267 ----- ----- ----- -0.577 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 19 Average Difference: 0.054 +/- 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: 0.471 ppm Count: 19 Average Difference: 0.064 +/- 0.479 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.398 0.490 RESID 2 (I): H 8.399 8.399 8.059 0.340 RESID 3 (V): HA 3.635 3.635 3.591 0.044 RESID 3 (V): H 7.945 7.945 7.933 0.012 RESID 4 (E): HA 4.197 4.197 4.045 0.152 RESID 4 (E): H 8.038 8.038 7.945 0.093 RESID 5 (Q): HA 3.994 3.994 4.298 -0.304 RESID 5 (Q): H 8.207 8.207 7.839 0.368 RESID 6 (C): HA 4.841 4.841 4.919 -0.078 RESID 6 (C): H 8.159 8.159 8.408 -0.249 RESID 7 (C): HA 4.781 4.781 4.305 0.476 RESID 7 (C): H 8.232 8.232 8.118 0.114 RESID 8 (T): HA 4.010 4.010 4.239 -0.229 RESID 8 (T): H 8.079 8.079 7.799 0.280 RESID 9 (S): HA 4.701 4.701 4.671 0.030 RESID 9 (S): H 7.384 7.384 7.641 -0.257 RESID 10 (I): HA 4.386 4.386 4.087 0.299 RESID 10 (I): H 7.751 7.751 8.259 -0.508 RESID 11 (C): HA 5.013 5.013 4.923 0.090 RESID 11 (C): H 9.481 9.481 8.292 1.189 RESID 12 (S): HA 4.564 4.564 4.796 -0.232 RESID 12 (S): H 8.572 8.572 8.258 0.314 RESID 13 (L): HA 3.926 3.926 4.087 -0.161 RESID 13 (L): H 8.635 8.635 8.535 0.100 RESID 14 (Y): HA 4.119 4.119 4.462 -0.343 RESID 14 (Y): H 7.466 7.466 7.207 0.259 RESID 15 (Q): HA 3.947 3.947 4.222 -0.275 RESID 15 (Q): H 7.507 7.507 7.980 -0.473 RESID 16 (L): HA 4.112 4.112 4.167 -0.055 RESID 16 (L): H 7.991 7.991 8.755 -0.764 RESID 17 (E): HA 4.122 4.122 4.053 0.069 RESID 17 (E): H 8.014 8.014 8.327 -0.313 RESID 18 (N): HA 4.412 4.412 4.429 -0.017 RESID 18 (N): H 7.399 7.399 7.819 -0.420 RESID 19 (Y): HA 4.359 4.359 4.706 -0.347 RESID 19 (Y): H 7.846 7.846 7.608 0.238 RESID 20 (C): HA 4.753 4.753 4.525 0.228 RESID 20 (C): H 7.363 7.363 7.921 -0.558 N HA C CA CB H RESID 3 (V): ----- 0.044 ----- ----- ----- 0.012 RESID 4 (E): ----- 0.152 ----- ----- ----- 0.093 RESID 5 (Q): ----- -0.304 ----- ----- ----- 0.368 RESID 6 (C): ----- -0.078 ----- ----- ----- -0.249 RESID 7 (C): ----- 0.476 ----- ----- ----- 0.114 RESID 8 (T): ----- -0.229 ----- ----- ----- 0.280 RESID 9 (S): ----- 0.030 ----- ----- ----- -0.257 RESID 10 (I): ----- 0.299 ----- ----- ----- -0.508 RESID 11 (C): ----- 0.090 ----- ----- ----- 1.189 RESID 12 (S): ----- -0.232 ----- ----- ----- 0.314 RESID 13 (L): ----- -0.161 ----- ----- ----- 0.100 RESID 14 (Y): ----- -0.343 ----- ----- ----- 0.259 RESID 15 (Q): ----- -0.275 ----- ----- ----- -0.473 RESID 16 (L): ----- -0.055 ----- ----- ----- -0.764 RESID 17 (E): ----- 0.069 ----- ----- ----- -0.313 RESID 18 (N): ----- -0.017 ----- ----- ----- -0.420 RESID 19 (Y): ----- -0.347 ----- ----- ----- 0.238 RESID 20 (C): ----- 0.228 ----- ----- ----- -0.558 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: 19 Average Difference: 0.009 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 19 Average Difference: 0.012 +/- 0.458 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.577 0.311 RESID 2 (I): H 8.399 8.399 8.442 -0.043 RESID 3 (V): HA 3.635 3.635 3.592 0.043 RESID 3 (V): H 7.945 7.945 7.836 0.109 RESID 4 (E): HA 4.197 4.197 4.166 0.031 RESID 4 (E): H 8.038 8.038 7.796 0.242 RESID 5 (Q): HA 3.994 3.994 4.293 -0.299 RESID 5 (Q): H 8.207 8.207 7.520 0.687 RESID 6 (C): HA 4.841 4.841 4.935 -0.094 RESID 6 (C): H 8.159 8.159 8.499 -0.341 RESID 7 (C): HA 4.781 4.781 4.447 0.334 RESID 7 (C): H 8.232 8.232 8.147 0.085 RESID 8 (T): HA 4.010 4.010 4.301 -0.291 RESID 8 (T): H 8.079 8.079 7.948 0.131 RESID 9 (S): HA 4.701 4.701 4.665 0.036 RESID 9 (S): H 7.384 7.384 7.588 -0.204 RESID 10 (I): HA 4.386 4.386 4.078 0.308 RESID 10 (I): H 7.751 7.751 8.253 -0.502 RESID 11 (C): HA 5.013 5.013 4.827 0.186 RESID 11 (C): H 9.481 9.481 8.428 1.053 RESID 12 (S): HA 4.564 4.564 4.888 -0.324 RESID 12 (S): H 8.572 8.572 8.184 0.388 RESID 13 (L): HA 3.926 3.926 4.074 -0.148 RESID 13 (L): H 8.635 8.635 8.635 0.000 RESID 14 (Y): HA 4.119 4.119 4.383 -0.264 RESID 14 (Y): H 7.466 7.466 8.091 -0.625 RESID 15 (Q): HA 3.947 3.947 4.336 -0.389 RESID 15 (Q): H 7.507 7.507 8.203 -0.696 RESID 16 (L): HA 4.112 4.112 4.229 -0.117 RESID 16 (L): H 7.991 7.991 8.780 -0.789 RESID 17 (E): HA 4.122 4.122 4.005 0.117 RESID 17 (E): H 8.014 8.014 8.209 -0.195 RESID 18 (N): HA 4.412 4.412 4.398 0.014 RESID 18 (N): H 7.399 7.399 7.625 -0.226 RESID 19 (Y): HA 4.359 4.359 4.699 -0.340 RESID 19 (Y): H 7.846 7.846 7.599 0.247 RESID 20 (C): HA 4.753 4.753 4.933 -0.180 RESID 20 (C): H 7.363 7.363 7.813 -0.450 N HA C CA CB H RESID 3 (V): ----- 0.043 ----- ----- ----- 0.109 RESID 4 (E): ----- 0.031 ----- ----- ----- 0.242 RESID 5 (Q): ----- -0.299 ----- ----- ----- 0.687 RESID 6 (C): ----- -0.094 ----- ----- ----- -0.341 RESID 7 (C): ----- 0.334 ----- ----- ----- 0.085 RESID 8 (T): ----- -0.291 ----- ----- ----- 0.131 RESID 9 (S): ----- 0.036 ----- ----- ----- -0.204 RESID 10 (I): ----- 0.308 ----- ----- ----- -0.502 RESID 11 (C): ----- 0.186 ----- ----- ----- 1.053 RESID 12 (S): ----- -0.324 ----- ----- ----- 0.388 RESID 13 (L): ----- -0.148 ----- ----- ----- 0.000 RESID 14 (Y): ----- -0.264 ----- ----- ----- -0.625 RESID 15 (Q): ----- -0.389 ----- ----- ----- -0.696 RESID 16 (L): ----- -0.117 ----- ----- ----- -0.789 RESID 17 (E): ----- 0.117 ----- ----- ----- -0.195 RESID 18 (N): ----- 0.014 ----- ----- ----- -0.226 RESID 19 (Y): ----- -0.340 ----- ----- ----- 0.247 RESID 20 (C): ----- -0.180 ----- ----- ----- -0.450 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 19 Average Difference: 0.056 +/- 0.234 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: 0.464 ppm Count: 19 Average Difference: 0.059 +/- 0.473 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.621 0.267 RESID 2 (I): H 8.399 8.399 8.616 -0.217 RESID 3 (V): HA 3.635 3.635 3.525 0.110 RESID 3 (V): H 7.945 7.945 7.873 0.072 RESID 4 (E): HA 4.197 4.197 4.085 0.112 RESID 4 (E): H 8.038 8.038 7.977 0.061 RESID 5 (Q): HA 3.994 3.994 4.291 -0.297 RESID 5 (Q): H 8.207 8.207 7.823 0.384 RESID 6 (C): HA 4.841 4.841 4.895 -0.054 RESID 6 (C): H 8.159 8.159 8.418 -0.259 RESID 7 (C): HA 4.781 4.781 4.411 0.370 RESID 7 (C): H 8.232 8.232 8.094 0.138 RESID 8 (T): HA 4.010 4.010 4.305 -0.295 RESID 8 (T): H 8.079 8.079 7.748 0.331 RESID 9 (S): HA 4.701 4.701 4.680 0.021 RESID 9 (S): H 7.384 7.384 7.608 -0.224 RESID 10 (I): HA 4.386 4.386 4.010 0.376 RESID 10 (I): H 7.751 7.751 8.210 -0.459 RESID 11 (C): HA 5.013 5.013 4.755 0.258 RESID 11 (C): H 9.481 9.481 8.643 0.838 RESID 12 (S): HA 4.564 4.564 4.770 -0.206 RESID 12 (S): H 8.572 8.572 8.304 0.268 RESID 13 (L): HA 3.926 3.926 3.884 0.042 RESID 13 (L): H 8.635 8.635 8.601 0.034 RESID 14 (Y): HA 4.119 4.119 4.302 -0.183 RESID 14 (Y): H 7.466 7.466 7.997 -0.531 RESID 15 (Q): HA 3.947 3.947 4.361 -0.414 RESID 15 (Q): H 7.507 7.507 8.004 -0.497 RESID 16 (L): HA 4.112 4.112 4.314 -0.202 RESID 16 (L): H 7.991 7.991 8.821 -0.830 RESID 17 (E): HA 4.122 4.122 4.060 0.062 RESID 17 (E): H 8.014 8.014 8.346 -0.332 RESID 18 (N): HA 4.412 4.412 4.437 -0.025 RESID 18 (N): H 7.399 7.399 7.640 -0.241 RESID 19 (Y): HA 4.359 4.359 4.628 -0.269 RESID 19 (Y): H 7.846 7.846 7.584 0.262 RESID 20 (C): HA 4.753 4.753 4.477 0.276 RESID 20 (C): H 7.363 7.363 7.653 -0.290 N HA C CA CB H RESID 3 (V): ----- 0.110 ----- ----- ----- 0.072 RESID 4 (E): ----- 0.112 ----- ----- ----- 0.061 RESID 5 (Q): ----- -0.297 ----- ----- ----- 0.384 RESID 6 (C): ----- -0.054 ----- ----- ----- -0.259 RESID 7 (C): ----- 0.370 ----- ----- ----- 0.138 RESID 8 (T): ----- -0.295 ----- ----- ----- 0.331 RESID 9 (S): ----- 0.021 ----- ----- ----- -0.224 RESID 10 (I): ----- 0.376 ----- ----- ----- -0.459 RESID 11 (C): ----- 0.258 ----- ----- ----- 0.838 RESID 12 (S): ----- -0.206 ----- ----- ----- 0.268 RESID 13 (L): ----- 0.042 ----- ----- ----- 0.034 RESID 14 (Y): ----- -0.183 ----- ----- ----- -0.531 RESID 15 (Q): ----- -0.414 ----- ----- ----- -0.497 RESID 16 (L): ----- -0.202 ----- ----- ----- -0.830 RESID 17 (E): ----- 0.062 ----- ----- ----- -0.332 RESID 18 (N): ----- -0.025 ----- ----- ----- -0.241 RESID 19 (Y): ----- -0.269 ----- ----- ----- 0.262 RESID 20 (C): ----- 0.276 ----- ----- ----- -0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 19 Average Difference: 0.003 +/- 0.243 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: 0.396 ppm Count: 19 Average Difference: 0.079 +/- 0.398 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.383 0.505 RESID 2 (I): H 8.399 8.399 8.055 0.344 RESID 3 (V): HA 3.635 3.635 3.664 -0.029 RESID 3 (V): H 7.945 7.945 7.758 0.187 RESID 4 (E): HA 4.197 4.197 4.190 0.007 RESID 4 (E): H 8.038 8.038 8.082 -0.044 RESID 5 (Q): HA 3.994 3.994 4.346 -0.352 RESID 5 (Q): H 8.207 8.207 7.939 0.268 RESID 6 (C): HA 4.841 4.841 4.772 0.069 RESID 6 (C): H 8.159 8.159 8.436 -0.277 RESID 7 (C): HA 4.781 4.781 4.369 0.412 RESID 7 (C): H 8.232 8.232 8.173 0.059 RESID 8 (T): HA 4.010 4.010 4.188 -0.178 RESID 8 (T): H 8.079 8.079 8.000 0.079 RESID 9 (S): HA 4.701 4.701 4.681 0.020 RESID 9 (S): H 7.384 7.384 7.606 -0.222 RESID 10 (I): HA 4.386 4.386 4.116 0.270 RESID 10 (I): H 7.751 7.751 8.258 -0.507 RESID 11 (C): HA 5.013 5.013 4.912 0.101 RESID 11 (C): H 9.481 9.481 8.350 1.131 RESID 12 (S): HA 4.564 4.564 4.788 -0.224 RESID 12 (S): H 8.572 8.572 8.185 0.387 RESID 13 (L): HA 3.926 3.926 3.982 -0.056 RESID 13 (L): H 8.635 8.635 8.691 -0.056 RESID 14 (Y): HA 4.119 4.119 4.424 -0.305 RESID 14 (Y): H 7.466 7.466 7.665 -0.199 RESID 15 (Q): HA 3.947 3.947 4.232 -0.285 RESID 15 (Q): H 7.507 7.507 8.122 -0.615 RESID 16 (L): HA 4.112 4.112 4.170 -0.058 RESID 16 (L): H 7.991 7.991 8.755 -0.764 RESID 17 (E): HA 4.122 4.122 4.072 0.050 RESID 17 (E): H 8.014 8.014 8.244 -0.230 RESID 18 (N): HA 4.412 4.412 4.465 -0.052 RESID 18 (N): H 7.399 7.399 7.758 -0.359 RESID 19 (Y): HA 4.359 4.359 4.705 -0.346 RESID 19 (Y): H 7.846 7.846 7.491 0.355 RESID 20 (C): HA 4.753 4.753 4.456 0.297 RESID 20 (C): H 7.363 7.363 8.055 -0.692 N HA C CA CB H RESID 3 (V): ----- -0.029 ----- ----- ----- 0.187 RESID 4 (E): ----- 0.007 ----- ----- ----- -0.044 RESID 5 (Q): ----- -0.352 ----- ----- ----- 0.268 RESID 6 (C): ----- 0.069 ----- ----- ----- -0.277 RESID 7 (C): ----- 0.412 ----- ----- ----- 0.059 RESID 8 (T): ----- -0.178 ----- ----- ----- 0.079 RESID 9 (S): ----- 0.020 ----- ----- ----- -0.222 RESID 10 (I): ----- 0.270 ----- ----- ----- -0.507 RESID 11 (C): ----- 0.101 ----- ----- ----- 1.131 RESID 12 (S): ----- -0.224 ----- ----- ----- 0.387 RESID 13 (L): ----- -0.056 ----- ----- ----- -0.056 RESID 14 (Y): ----- -0.305 ----- ----- ----- -0.199 RESID 15 (Q): ----- -0.285 ----- ----- ----- -0.615 RESID 16 (L): ----- -0.058 ----- ----- ----- -0.764 RESID 17 (E): ----- 0.050 ----- ----- ----- -0.230 RESID 18 (N): ----- -0.052 ----- ----- ----- -0.359 RESID 19 (Y): ----- -0.346 ----- ----- ----- 0.355 RESID 20 (C): ----- 0.297 ----- ----- ----- -0.692 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 19 Average Difference: 0.008 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 19 Average Difference: 0.061 +/- 0.458 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.603 0.285 RESID 2 (I): H 8.399 8.399 8.401 -0.002 RESID 3 (V): HA 3.635 3.635 3.493 0.142 RESID 3 (V): H 7.945 7.945 7.839 0.106 RESID 4 (E): HA 4.197 4.197 4.230 -0.033 RESID 4 (E): H 8.038 8.038 7.795 0.243 RESID 5 (Q): HA 3.994 3.994 4.423 -0.429 RESID 5 (Q): H 8.207 8.207 7.955 0.252 RESID 6 (C): HA 4.841 4.841 4.750 0.091 RESID 6 (C): H 8.159 8.159 8.593 -0.434 RESID 7 (C): HA 4.781 4.781 4.479 0.302 RESID 7 (C): H 8.232 8.232 8.125 0.107 RESID 8 (T): HA 4.010 4.010 4.233 -0.223 RESID 8 (T): H 8.079 8.079 7.918 0.161 RESID 9 (S): HA 4.701 4.701 4.661 0.040 RESID 9 (S): H 7.384 7.384 7.479 -0.095 RESID 10 (I): HA 4.386 4.386 4.116 0.270 RESID 10 (I): H 7.751 7.751 8.233 -0.482 RESID 11 (C): HA 5.013 5.013 4.917 0.096 RESID 11 (C): H 9.481 9.481 8.481 1.000 RESID 12 (S): HA 4.564 4.564 4.670 -0.106 RESID 12 (S): H 8.572 8.572 8.168 0.404 RESID 13 (L): HA 3.926 3.926 3.991 -0.065 RESID 13 (L): H 8.635 8.635 8.604 0.031 RESID 14 (Y): HA 4.119 4.119 4.486 -0.367 RESID 14 (Y): H 7.466 7.466 7.441 0.025 RESID 15 (Q): HA 3.947 3.947 4.416 -0.469 RESID 15 (Q): H 7.507 7.507 8.049 -0.542 RESID 16 (L): HA 4.112 4.112 4.190 -0.078 RESID 16 (L): H 7.991 7.991 8.882 -0.891 RESID 17 (E): HA 4.122 4.122 4.060 0.062 RESID 17 (E): H 8.014 8.014 8.137 -0.123 RESID 18 (N): HA 4.412 4.412 4.505 -0.093 RESID 18 (N): H 7.399 7.399 7.860 -0.461 RESID 19 (Y): HA 4.359 4.359 4.650 -0.291 RESID 19 (Y): H 7.846 7.846 7.694 0.152 RESID 20 (C): HA 4.753 4.753 4.657 0.096 RESID 20 (C): H 7.363 7.363 8.039 -0.676 N HA C CA CB H RESID 3 (V): ----- 0.142 ----- ----- ----- 0.106 RESID 4 (E): ----- -0.033 ----- ----- ----- 0.243 RESID 5 (Q): ----- -0.429 ----- ----- ----- 0.252 RESID 6 (C): ----- 0.091 ----- ----- ----- -0.434 RESID 7 (C): ----- 0.302 ----- ----- ----- 0.107 RESID 8 (T): ----- -0.223 ----- ----- ----- 0.161 RESID 9 (S): ----- 0.040 ----- ----- ----- -0.095 RESID 10 (I): ----- 0.270 ----- ----- ----- -0.482 RESID 11 (C): ----- 0.096 ----- ----- ----- 1.000 RESID 12 (S): ----- -0.106 ----- ----- ----- 0.404 RESID 13 (L): ----- -0.065 ----- ----- ----- 0.031 RESID 14 (Y): ----- -0.367 ----- ----- ----- 0.025 RESID 15 (Q): ----- -0.469 ----- ----- ----- -0.542 RESID 16 (L): ----- -0.078 ----- ----- ----- -0.891 RESID 17 (E): ----- 0.062 ----- ----- ----- -0.123 RESID 18 (N): ----- -0.093 ----- ----- ----- -0.461 RESID 19 (Y): ----- -0.291 ----- ----- ----- 0.152 RESID 20 (C): ----- 0.096 ----- ----- ----- -0.676 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 19 Average Difference: 0.040 +/- 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: 0.433 ppm Count: 19 Average Difference: 0.064 +/- 0.440 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.576 0.312 RESID 2 (I): H 8.399 8.399 8.569 -0.170 RESID 3 (V): HA 3.635 3.635 3.535 0.100 RESID 3 (V): H 7.945 7.945 7.883 0.062 RESID 4 (E): HA 4.197 4.197 4.205 -0.008 RESID 4 (E): H 8.038 8.038 7.844 0.194 RESID 5 (Q): HA 3.994 3.994 4.315 -0.321 RESID 5 (Q): H 8.207 8.207 7.791 0.416 RESID 6 (C): HA 4.841 4.841 4.937 -0.096 RESID 6 (C): H 8.159 8.159 8.398 -0.239 RESID 7 (C): HA 4.781 4.781 4.513 0.268 RESID 7 (C): H 8.232 8.232 8.104 0.128 RESID 8 (T): HA 4.010 4.010 4.232 -0.222 RESID 8 (T): H 8.079 8.079 7.986 0.093 RESID 9 (S): HA 4.701 4.701 4.689 0.012 RESID 9 (S): H 7.384 7.384 7.517 -0.133 RESID 10 (I): HA 4.386 4.386 4.087 0.299 RESID 10 (I): H 7.751 7.751 8.253 -0.502 RESID 11 (C): HA 5.013 5.013 4.856 0.157 RESID 11 (C): H 9.481 9.481 8.376 1.105 RESID 12 (S): HA 4.564 4.564 4.916 -0.352 RESID 12 (S): H 8.572 8.572 8.244 0.328 RESID 13 (L): HA 3.926 3.926 4.041 -0.115 RESID 13 (L): H 8.635 8.635 8.677 -0.042 RESID 14 (Y): HA 4.119 4.119 4.380 -0.261 RESID 14 (Y): H 7.466 7.466 8.118 -0.652 RESID 15 (Q): HA 3.947 3.947 4.350 -0.403 RESID 15 (Q): H 7.507 7.507 8.104 -0.597 RESID 16 (L): HA 4.112 4.112 4.234 -0.122 RESID 16 (L): H 7.991 7.991 8.745 -0.754 RESID 17 (E): HA 4.122 4.122 4.074 0.048 RESID 17 (E): H 8.014 8.014 8.285 -0.271 RESID 18 (N): HA 4.412 4.412 4.492 -0.080 RESID 18 (N): H 7.399 7.399 7.923 -0.524 RESID 19 (Y): HA 4.359 4.359 4.648 -0.289 RESID 19 (Y): H 7.846 7.846 7.752 0.094 RESID 20 (C): HA 4.753 4.753 4.591 0.162 RESID 20 (C): H 7.363 7.363 7.911 -0.548 N HA C CA CB H RESID 3 (V): ----- 0.100 ----- ----- ----- 0.062 RESID 4 (E): ----- -0.008 ----- ----- ----- 0.194 RESID 5 (Q): ----- -0.321 ----- ----- ----- 0.416 RESID 6 (C): ----- -0.096 ----- ----- ----- -0.239 RESID 7 (C): ----- 0.268 ----- ----- ----- 0.128 RESID 8 (T): ----- -0.222 ----- ----- ----- 0.093 RESID 9 (S): ----- 0.012 ----- ----- ----- -0.133 RESID 10 (I): ----- 0.299 ----- ----- ----- -0.502 RESID 11 (C): ----- 0.157 ----- ----- ----- 1.105 RESID 12 (S): ----- -0.352 ----- ----- ----- 0.328 RESID 13 (L): ----- -0.115 ----- ----- ----- -0.042 RESID 14 (Y): ----- -0.261 ----- ----- ----- -0.652 RESID 15 (Q): ----- -0.403 ----- ----- ----- -0.597 RESID 16 (L): ----- -0.122 ----- ----- ----- -0.754 RESID 17 (E): ----- 0.048 ----- ----- ----- -0.271 RESID 18 (N): ----- -0.080 ----- ----- ----- -0.524 RESID 19 (Y): ----- -0.289 ----- ----- ----- 0.094 RESID 20 (C): ----- 0.162 ----- ----- ----- -0.548 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 19 Average Difference: 0.048 +/- 0.225 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: 0.455 ppm Count: 19 Average Difference: 0.106 +/- 0.455 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.625 0.263 RESID 2 (I): H 8.399 8.399 8.525 -0.126 RESID 3 (V): HA 3.635 3.635 3.476 0.159 RESID 3 (V): H 7.945 7.945 7.882 0.063 RESID 4 (E): HA 4.197 4.197 4.240 -0.043 RESID 4 (E): H 8.038 8.038 7.873 0.165 RESID 5 (Q): HA 3.994 3.994 4.304 -0.310 RESID 5 (Q): H 8.207 8.207 7.714 0.493 RESID 6 (C): HA 4.841 4.841 4.818 0.023 RESID 6 (C): H 8.159 8.159 8.534 -0.375 RESID 7 (C): HA 4.781 4.781 4.560 0.221 RESID 7 (C): H 8.232 8.232 8.190 0.042 RESID 8 (T): HA 4.010 4.010 4.249 -0.239 RESID 8 (T): H 8.079 8.079 7.970 0.109 RESID 9 (S): HA 4.701 4.701 4.658 0.043 RESID 9 (S): H 7.384 7.384 7.560 -0.176 RESID 10 (I): HA 4.386 4.386 4.093 0.293 RESID 10 (I): H 7.751 7.751 8.263 -0.512 RESID 11 (C): HA 5.013 5.013 4.869 0.144 RESID 11 (C): H 9.481 9.481 8.446 1.035 RESID 12 (S): HA 4.564 4.564 4.861 -0.297 RESID 12 (S): H 8.572 8.572 8.339 0.233 RESID 13 (L): HA 3.926 3.926 3.974 -0.048 RESID 13 (L): H 8.635 8.635 8.748 -0.113 RESID 14 (Y): HA 4.119 4.119 4.358 -0.239 RESID 14 (Y): H 7.466 7.466 8.233 -0.767 RESID 15 (Q): HA 3.947 3.947 4.388 -0.441 RESID 15 (Q): H 7.507 7.507 8.092 -0.585 RESID 16 (L): HA 4.112 4.112 4.201 -0.089 RESID 16 (L): H 7.991 7.991 8.818 -0.827 RESID 17 (E): HA 4.122 4.122 4.037 0.085 RESID 17 (E): H 8.014 8.014 8.316 -0.302 RESID 18 (N): HA 4.412 4.412 4.475 -0.063 RESID 18 (N): H 7.399 7.399 7.903 -0.504 RESID 19 (Y): HA 4.359 4.359 4.630 -0.271 RESID 19 (Y): H 7.846 7.846 7.388 0.458 RESID 20 (C): HA 4.753 4.753 4.616 0.137 RESID 20 (C): H 7.363 7.363 7.852 -0.489 N HA C CA CB H RESID 3 (V): ----- 0.159 ----- ----- ----- 0.063 RESID 4 (E): ----- -0.043 ----- ----- ----- 0.165 RESID 5 (Q): ----- -0.310 ----- ----- ----- 0.493 RESID 6 (C): ----- 0.023 ----- ----- ----- -0.375 RESID 7 (C): ----- 0.221 ----- ----- ----- 0.042 RESID 8 (T): ----- -0.239 ----- ----- ----- 0.109 RESID 9 (S): ----- 0.043 ----- ----- ----- -0.176 RESID 10 (I): ----- 0.293 ----- ----- ----- -0.512 RESID 11 (C): ----- 0.144 ----- ----- ----- 1.035 RESID 12 (S): ----- -0.297 ----- ----- ----- 0.233 RESID 13 (L): ----- -0.048 ----- ----- ----- -0.113 RESID 14 (Y): ----- -0.239 ----- ----- ----- -0.767 RESID 15 (Q): ----- -0.441 ----- ----- ----- -0.585 RESID 16 (L): ----- -0.089 ----- ----- ----- -0.827 RESID 17 (E): ----- 0.085 ----- ----- ----- -0.302 RESID 18 (N): ----- -0.063 ----- ----- ----- -0.504 RESID 19 (Y): ----- -0.271 ----- ----- ----- 0.458 RESID 20 (C): ----- 0.137 ----- ----- ----- -0.489 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 19 Average Difference: 0.035 +/- 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: 0.475 ppm Count: 19 Average Difference: 0.115 +/- 0.473 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.501 0.387 RESID 2 (I): H 8.399 8.399 7.883 0.516 RESID 3 (V): HA 3.635 3.635 3.708 -0.073 RESID 3 (V): H 7.945 7.945 8.065 -0.120 RESID 4 (E): HA 4.197 4.197 4.144 0.053 RESID 4 (E): H 8.038 8.038 8.456 -0.418 RESID 5 (Q): HA 3.994 3.994 4.312 -0.318 RESID 5 (Q): H 8.207 8.207 8.101 0.106 RESID 6 (C): HA 4.841 4.841 4.617 0.224 RESID 6 (C): H 8.159 8.159 8.313 -0.154 RESID 7 (C): HA 4.781 4.781 4.332 0.449 RESID 7 (C): H 8.232 8.232 8.296 -0.064 RESID 8 (T): HA 4.010 4.010 4.394 -0.384 RESID 8 (T): H 8.079 8.079 7.765 0.314 RESID 9 (S): HA 4.701 4.701 4.715 -0.013 RESID 9 (S): H 7.384 7.384 7.637 -0.253 RESID 10 (I): HA 4.386 4.386 4.197 0.189 RESID 10 (I): H 7.751 7.751 8.257 -0.506 RESID 11 (C): HA 5.013 5.013 4.976 0.037 RESID 11 (C): H 9.481 9.481 8.340 1.141 RESID 12 (S): HA 4.564 4.564 4.755 -0.191 RESID 12 (S): H 8.572 8.572 8.326 0.246 RESID 13 (L): HA 3.926 3.926 4.063 -0.137 RESID 13 (L): H 8.635 8.635 8.664 -0.029 RESID 14 (Y): HA 4.119 4.119 4.352 -0.233 RESID 14 (Y): H 7.466 7.466 7.424 0.042 RESID 15 (Q): HA 3.947 3.947 4.203 -0.256 RESID 15 (Q): H 7.507 7.507 7.701 -0.194 RESID 16 (L): HA 4.112 4.112 4.212 -0.100 RESID 16 (L): H 7.991 7.991 8.887 -0.896 RESID 17 (E): HA 4.122 4.122 4.088 0.034 RESID 17 (E): H 8.014 8.014 8.393 -0.379 RESID 18 (N): HA 4.412 4.412 4.465 -0.053 RESID 18 (N): H 7.399 7.399 7.524 -0.125 RESID 19 (Y): HA 4.359 4.359 4.639 -0.280 RESID 19 (Y): H 7.846 7.846 7.361 0.485 RESID 20 (C): HA 4.753 4.753 4.522 0.231 RESID 20 (C): H 7.363 7.363 7.617 -0.254 N HA C CA CB H RESID 3 (V): ----- -0.073 ----- ----- ----- -0.120 RESID 4 (E): ----- 0.053 ----- ----- ----- -0.418 RESID 5 (Q): ----- -0.318 ----- ----- ----- 0.106 RESID 6 (C): ----- 0.224 ----- ----- ----- -0.154 RESID 7 (C): ----- 0.449 ----- ----- ----- -0.064 RESID 8 (T): ----- -0.384 ----- ----- ----- 0.314 RESID 9 (S): ----- -0.013 ----- ----- ----- -0.253 RESID 10 (I): ----- 0.189 ----- ----- ----- -0.506 RESID 11 (C): ----- 0.037 ----- ----- ----- 1.141 RESID 12 (S): ----- -0.191 ----- ----- ----- 0.246 RESID 13 (L): ----- -0.137 ----- ----- ----- -0.029 RESID 14 (Y): ----- -0.233 ----- ----- ----- 0.042 RESID 15 (Q): ----- -0.256 ----- ----- ----- -0.194 RESID 16 (L): ----- -0.100 ----- ----- ----- -0.896 RESID 17 (E): ----- 0.034 ----- ----- ----- -0.379 RESID 18 (N): ----- -0.053 ----- ----- ----- -0.125 RESID 19 (Y): ----- -0.280 ----- ----- ----- 0.485 RESID 20 (C): ----- 0.231 ----- ----- ----- -0.254 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 19 Average Difference: 0.023 +/- 0.236 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: 0.434 ppm Count: 19 Average Difference: 0.028 +/- 0.445 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.262 0.626 RESID 2 (I): H 8.399 8.399 8.008 0.391 RESID 3 (V): HA 3.635 3.635 3.553 0.082 RESID 3 (V): H 7.945 7.945 7.995 -0.050 RESID 4 (E): HA 4.197 4.197 4.202 -0.005 RESID 4 (E): H 8.038 8.038 7.971 0.067 RESID 5 (Q): HA 3.994 3.994 4.351 -0.357 RESID 5 (Q): H 8.207 8.207 7.462 0.745 RESID 6 (C): HA 4.841 4.841 4.751 0.090 RESID 6 (C): H 8.159 8.159 8.587 -0.428 RESID 7 (C): HA 4.781 4.781 4.321 0.460 RESID 7 (C): H 8.232 8.232 8.079 0.153 RESID 8 (T): HA 4.010 4.010 4.274 -0.264 RESID 8 (T): H 8.079 8.079 7.932 0.147 RESID 9 (S): HA 4.701 4.701 4.693 0.008 RESID 9 (S): H 7.384 7.384 7.546 -0.162 RESID 10 (I): HA 4.386 4.386 4.118 0.268 RESID 10 (I): H 7.751 7.751 8.255 -0.504 RESID 11 (C): HA 5.013 5.013 4.924 0.089 RESID 11 (C): H 9.481 9.481 8.405 1.076 RESID 12 (S): HA 4.564 4.564 4.770 -0.206 RESID 12 (S): H 8.572 8.572 8.109 0.463 RESID 13 (L): HA 3.926 3.926 3.971 -0.045 RESID 13 (L): H 8.635 8.635 8.627 0.008 RESID 14 (Y): HA 4.119 4.119 4.479 -0.360 RESID 14 (Y): H 7.466 7.466 7.568 -0.102 RESID 15 (Q): HA 3.947 3.947 4.397 -0.450 RESID 15 (Q): H 7.507 7.507 8.075 -0.568 RESID 16 (L): HA 4.112 4.112 4.196 -0.084 RESID 16 (L): H 7.991 7.991 8.818 -0.827 RESID 17 (E): HA 4.122 4.122 3.989 0.133 RESID 17 (E): H 8.014 8.014 8.344 -0.330 RESID 18 (N): HA 4.412 4.412 4.411 0.001 RESID 18 (N): H 7.399 7.399 7.816 -0.417 RESID 19 (Y): HA 4.359 4.359 4.682 -0.323 RESID 19 (Y): H 7.846 7.846 7.569 0.277 RESID 20 (C): HA 4.753 4.753 4.496 0.257 RESID 20 (C): H 7.363 7.363 7.863 -0.500 N HA C CA CB H RESID 3 (V): ----- 0.082 ----- ----- ----- -0.050 RESID 4 (E): ----- -0.005 ----- ----- ----- 0.067 RESID 5 (Q): ----- -0.357 ----- ----- ----- 0.745 RESID 6 (C): ----- 0.090 ----- ----- ----- -0.428 RESID 7 (C): ----- 0.460 ----- ----- ----- 0.153 RESID 8 (T): ----- -0.264 ----- ----- ----- 0.147 RESID 9 (S): ----- 0.008 ----- ----- ----- -0.162 RESID 10 (I): ----- 0.268 ----- ----- ----- -0.504 RESID 11 (C): ----- 0.089 ----- ----- ----- 1.076 RESID 12 (S): ----- -0.206 ----- ----- ----- 0.463 RESID 13 (L): ----- -0.045 ----- ----- ----- 0.008 RESID 14 (Y): ----- -0.360 ----- ----- ----- -0.102 RESID 15 (Q): ----- -0.450 ----- ----- ----- -0.568 RESID 16 (L): ----- -0.084 ----- ----- ----- -0.827 RESID 17 (E): ----- 0.133 ----- ----- ----- -0.330 RESID 18 (N): ----- 0.001 ----- ----- ----- -0.417 RESID 19 (Y): ----- -0.323 ----- ----- ----- 0.277 RESID 20 (C): ----- 0.257 ----- ----- ----- -0.500 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: 19 Average Difference: 0.004 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 19 Average Difference: 0.029 +/- 0.483 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.455 0.433 RESID 2 (I): H 8.399 8.399 7.938 0.461 RESID 3 (V): HA 3.635 3.635 3.790 -0.155 RESID 3 (V): H 7.945 7.945 7.763 0.182 RESID 4 (E): HA 4.197 4.197 4.067 0.130 RESID 4 (E): H 8.038 8.038 8.684 -0.646 RESID 5 (Q): HA 3.994 3.994 4.444 -0.450 RESID 5 (Q): H 8.207 8.207 7.433 0.774 RESID 6 (C): HA 4.841 4.841 4.732 0.109 RESID 6 (C): H 8.159 8.159 8.678 -0.519 RESID 7 (C): HA 4.781 4.781 4.515 0.266 RESID 7 (C): H 8.232 8.232 8.078 0.154 RESID 8 (T): HA 4.010 4.010 4.177 -0.167 RESID 8 (T): H 8.079 8.079 8.011 0.068 RESID 9 (S): HA 4.701 4.701 4.677 0.024 RESID 9 (S): H 7.384 7.384 7.651 -0.267 RESID 10 (I): HA 4.386 4.386 4.322 0.064 RESID 10 (I): H 7.751 7.751 8.305 -0.554 RESID 11 (C): HA 5.013 5.013 4.923 0.090 RESID 11 (C): H 9.481 9.481 8.544 0.937 RESID 12 (S): HA 4.564 4.564 4.974 -0.410 RESID 12 (S): H 8.572 8.572 8.418 0.154 RESID 13 (L): HA 3.926 3.926 4.081 -0.155 RESID 13 (L): H 8.635 8.635 8.774 -0.139 RESID 14 (Y): HA 4.119 4.119 4.316 -0.197 RESID 14 (Y): H 7.466 7.466 8.186 -0.720 RESID 15 (Q): HA 3.947 3.947 4.253 -0.306 RESID 15 (Q): H 7.507 7.507 8.037 -0.530 RESID 16 (L): HA 4.112 4.112 4.139 -0.027 RESID 16 (L): H 7.991 7.991 8.682 -0.691 RESID 17 (E): HA 4.122 4.122 4.062 0.060 RESID 17 (E): H 8.014 8.014 8.290 -0.276 RESID 18 (N): HA 4.412 4.412 4.462 -0.050 RESID 18 (N): H 7.399 7.399 7.722 -0.323 RESID 19 (Y): HA 4.359 4.359 4.699 -0.340 RESID 19 (Y): H 7.846 7.846 7.375 0.471 RESID 20 (C): HA 4.753 4.753 4.457 0.296 RESID 20 (C): H 7.363 7.363 7.852 -0.489 N HA C CA CB H RESID 3 (V): ----- -0.155 ----- ----- ----- 0.182 RESID 4 (E): ----- 0.130 ----- ----- ----- -0.646 RESID 5 (Q): ----- -0.450 ----- ----- ----- 0.774 RESID 6 (C): ----- 0.109 ----- ----- ----- -0.519 RESID 7 (C): ----- 0.266 ----- ----- ----- 0.154 RESID 8 (T): ----- -0.167 ----- ----- ----- 0.068 RESID 9 (S): ----- 0.024 ----- ----- ----- -0.267 RESID 10 (I): ----- 0.064 ----- ----- ----- -0.554 RESID 11 (C): ----- 0.090 ----- ----- ----- 0.937 RESID 12 (S): ----- -0.410 ----- ----- ----- 0.154 RESID 13 (L): ----- -0.155 ----- ----- ----- -0.139 RESID 14 (Y): ----- -0.197 ----- ----- ----- -0.720 RESID 15 (Q): ----- -0.306 ----- ----- ----- -0.530 RESID 16 (L): ----- -0.027 ----- ----- ----- -0.691 RESID 17 (E): ----- 0.060 ----- ----- ----- -0.276 RESID 18 (N): ----- -0.050 ----- ----- ----- -0.323 RESID 19 (Y): ----- -0.340 ----- ----- ----- 0.471 RESID 20 (C): ----- 0.296 ----- ----- ----- -0.489 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 19 Average Difference: 0.041 +/- 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: 0.501 ppm Count: 19 Average Difference: 0.103 +/- 0.504 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.764 0.124 RESID 2 (I): H 8.399 8.399 8.018 0.381 RESID 3 (V): HA 3.635 3.635 3.576 0.059 RESID 3 (V): H 7.945 7.945 7.917 0.028 RESID 4 (E): HA 4.197 4.197 4.114 0.083 RESID 4 (E): H 8.038 8.038 8.442 -0.404 RESID 5 (Q): HA 3.994 3.994 4.365 -0.371 RESID 5 (Q): H 8.207 8.207 7.694 0.513 RESID 6 (C): HA 4.841 4.841 5.018 -0.177 RESID 6 (C): H 8.159 8.159 8.566 -0.407 RESID 7 (C): HA 4.781 4.781 4.461 0.320 RESID 7 (C): H 8.232 8.232 8.057 0.175 RESID 8 (T): HA 4.010 4.010 4.321 -0.311 RESID 8 (T): H 8.079 8.079 7.777 0.302 RESID 9 (S): HA 4.701 4.701 4.696 0.005 RESID 9 (S): H 7.384 7.384 7.574 -0.190 RESID 10 (I): HA 4.386 4.386 4.133 0.253 RESID 10 (I): H 7.751 7.751 8.245 -0.493 RESID 11 (C): HA 5.013 5.013 4.881 0.132 RESID 11 (C): H 9.481 9.481 8.301 1.180 RESID 12 (S): HA 4.564 4.564 4.813 -0.249 RESID 12 (S): H 8.572 8.572 8.100 0.472 RESID 13 (L): HA 3.926 3.926 3.911 0.015 RESID 13 (L): H 8.635 8.635 8.688 -0.054 RESID 14 (Y): HA 4.119 4.119 4.337 -0.218 RESID 14 (Y): H 7.466 7.466 7.720 -0.254 RESID 15 (Q): HA 3.947 3.947 4.313 -0.366 RESID 15 (Q): H 7.507 7.507 8.134 -0.627 RESID 16 (L): HA 4.112 4.112 4.198 -0.086 RESID 16 (L): H 7.991 7.991 8.865 -0.874 RESID 17 (E): HA 4.122 4.122 4.084 0.038 RESID 17 (E): H 8.014 8.014 8.370 -0.356 RESID 18 (N): HA 4.412 4.412 4.467 -0.055 RESID 18 (N): H 7.399 7.399 7.820 -0.421 RESID 19 (Y): HA 4.359 4.359 4.704 -0.345 RESID 19 (Y): H 7.846 7.846 7.526 0.320 RESID 20 (C): HA 4.753 4.753 4.502 0.251 RESID 20 (C): H 7.363 7.363 8.005 -0.642 N HA C CA CB H RESID 3 (V): ----- 0.059 ----- ----- ----- 0.028 RESID 4 (E): ----- 0.083 ----- ----- ----- -0.404 RESID 5 (Q): ----- -0.371 ----- ----- ----- 0.513 RESID 6 (C): ----- -0.177 ----- ----- ----- -0.407 RESID 7 (C): ----- 0.320 ----- ----- ----- 0.175 RESID 8 (T): ----- -0.311 ----- ----- ----- 0.302 RESID 9 (S): ----- 0.005 ----- ----- ----- -0.190 RESID 10 (I): ----- 0.253 ----- ----- ----- -0.493 RESID 11 (C): ----- 0.132 ----- ----- ----- 1.180 RESID 12 (S): ----- -0.249 ----- ----- ----- 0.472 RESID 13 (L): ----- 0.015 ----- ----- ----- -0.054 RESID 14 (Y): ----- -0.218 ----- ----- ----- -0.254 RESID 15 (Q): ----- -0.366 ----- ----- ----- -0.627 RESID 16 (L): ----- -0.086 ----- ----- ----- -0.874 RESID 17 (E): ----- 0.038 ----- ----- ----- -0.356 RESID 18 (N): ----- -0.055 ----- ----- ----- -0.421 RESID 19 (Y): ----- -0.345 ----- ----- ----- 0.320 RESID 20 (C): ----- 0.251 ----- ----- ----- -0.642 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: 19 Average Difference: 0.047 +/- 0.220 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: 0.502 ppm Count: 19 Average Difference: 0.071 +/- 0.511 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.724 0.164 RESID 2 (I): H 8.399 8.399 8.500 -0.101 RESID 3 (V): HA 3.635 3.635 3.650 -0.015 RESID 3 (V): H 7.945 7.945 7.997 -0.052 RESID 4 (E): HA 4.197 4.197 4.010 0.187 RESID 4 (E): H 8.038 8.038 8.533 -0.495 RESID 5 (Q): HA 3.994 3.994 4.290 -0.296 RESID 5 (Q): H 8.207 8.207 7.871 0.336 RESID 6 (C): HA 4.841 4.841 4.847 -0.006 RESID 6 (C): H 8.159 8.159 8.335 -0.176 RESID 7 (C): HA 4.781 4.781 4.325 0.456 RESID 7 (C): H 8.232 8.232 8.244 -0.012 RESID 8 (T): HA 4.010 4.010 4.258 -0.248 RESID 8 (T): H 8.079 8.079 7.887 0.192 RESID 9 (S): HA 4.701 4.701 4.690 0.011 RESID 9 (S): H 7.384 7.384 7.809 -0.425 RESID 10 (I): HA 4.386 4.386 4.009 0.377 RESID 10 (I): H 7.751 7.751 8.324 -0.573 RESID 11 (C): HA 5.013 5.013 4.968 0.045 RESID 11 (C): H 9.481 9.481 8.180 1.301 RESID 12 (S): HA 4.564 4.564 4.653 -0.089 RESID 12 (S): H 8.572 8.572 8.286 0.286 RESID 13 (L): HA 3.926 3.926 3.993 -0.067 RESID 13 (L): H 8.635 8.635 8.594 0.041 RESID 14 (Y): HA 4.119 4.119 4.433 -0.314 RESID 14 (Y): H 7.466 7.466 7.398 0.068 RESID 15 (Q): HA 3.947 3.947 4.319 -0.372 RESID 15 (Q): H 7.507 7.507 8.099 -0.592 RESID 16 (L): HA 4.112 4.112 4.221 -0.109 RESID 16 (L): H 7.991 7.991 8.944 -0.953 RESID 17 (E): HA 4.122 4.122 4.122 0.000 RESID 17 (E): H 8.014 8.014 7.976 0.038 RESID 18 (N): HA 4.412 4.412 4.494 -0.082 RESID 18 (N): H 7.399 7.399 8.071 -0.672 RESID 19 (Y): HA 4.359 4.359 4.598 -0.239 RESID 19 (Y): H 7.846 7.846 7.413 0.433 RESID 20 (C): HA 4.753 4.753 4.458 0.295 RESID 20 (C): H 7.363 7.363 7.961 -0.598 N HA C CA CB H RESID 3 (V): ----- -0.015 ----- ----- ----- -0.052 RESID 4 (E): ----- 0.187 ----- ----- ----- -0.495 RESID 5 (Q): ----- -0.296 ----- ----- ----- 0.336 RESID 6 (C): ----- -0.006 ----- ----- ----- -0.176 RESID 7 (C): ----- 0.456 ----- ----- ----- -0.012 RESID 8 (T): ----- -0.248 ----- ----- ----- 0.192 RESID 9 (S): ----- 0.011 ----- ----- ----- -0.425 RESID 10 (I): ----- 0.377 ----- ----- ----- -0.573 RESID 11 (C): ----- 0.045 ----- ----- ----- 1.301 RESID 12 (S): ----- -0.089 ----- ----- ----- 0.286 RESID 13 (L): ----- -0.067 ----- ----- ----- 0.041 RESID 14 (Y): ----- -0.314 ----- ----- ----- 0.068 RESID 15 (Q): ----- -0.372 ----- ----- ----- -0.592 RESID 16 (L): ----- -0.109 ----- ----- ----- -0.953 RESID 17 (E): ----- 0.000 ----- ----- ----- 0.038 RESID 18 (N): ----- -0.082 ----- ----- ----- -0.672 RESID 19 (Y): ----- -0.239 ----- ----- ----- 0.433 RESID 20 (C): ----- 0.295 ----- ----- ----- -0.598 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: 19 Average Difference: 0.016 +/- 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: 0.512 ppm Count: 19 Average Difference: 0.103 +/- 0.516 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.561 0.327 RESID 2 (I): H 8.399 8.399 8.224 0.175 RESID 3 (V): HA 3.635 3.635 3.556 0.079 RESID 3 (V): H 7.945 7.945 7.795 0.150 RESID 4 (E): HA 4.197 4.197 4.244 -0.047 RESID 4 (E): H 8.038 8.038 7.732 0.306 RESID 5 (Q): HA 3.994 3.994 4.448 -0.454 RESID 5 (Q): H 8.207 8.207 7.977 0.230 RESID 6 (C): HA 4.841 4.841 4.939 -0.098 RESID 6 (C): H 8.159 8.159 8.344 -0.185 RESID 7 (C): HA 4.781 4.781 4.464 0.317 RESID 7 (C): H 8.232 8.232 8.262 -0.030 RESID 8 (T): HA 4.010 4.010 4.228 -0.218 RESID 8 (T): H 8.079 8.079 8.260 -0.181 RESID 9 (S): HA 4.701 4.701 4.663 0.038 RESID 9 (S): H 7.384 7.384 7.470 -0.086 RESID 10 (I): HA 4.386 4.386 4.051 0.335 RESID 10 (I): H 7.751 7.751 8.255 -0.504 RESID 11 (C): HA 5.013 5.013 4.786 0.227 RESID 11 (C): H 9.481 9.481 8.520 0.961 RESID 12 (S): HA 4.564 4.564 4.783 -0.219 RESID 12 (S): H 8.572 8.572 8.343 0.229 RESID 13 (L): HA 3.926 3.926 3.912 0.014 RESID 13 (L): H 8.635 8.635 8.687 -0.052 RESID 14 (Y): HA 4.119 4.119 4.463 -0.344 RESID 14 (Y): H 7.466 7.466 7.645 -0.179 RESID 15 (Q): HA 3.947 3.947 4.379 -0.432 RESID 15 (Q): H 7.507 7.507 8.002 -0.495 RESID 16 (L): HA 4.112 4.112 4.225 -0.113 RESID 16 (L): H 7.991 7.991 8.820 -0.829 RESID 17 (E): HA 4.122 4.122 4.061 0.061 RESID 17 (E): H 8.014 8.014 8.235 -0.221 RESID 18 (N): HA 4.412 4.412 4.430 -0.018 RESID 18 (N): H 7.399 7.399 7.863 -0.464 RESID 19 (Y): HA 4.359 4.359 4.705 -0.346 RESID 19 (Y): H 7.846 7.846 7.535 0.311 RESID 20 (C): HA 4.753 4.753 4.513 0.240 RESID 20 (C): H 7.363 7.363 7.926 -0.563 N HA C CA CB H RESID 3 (V): ----- 0.079 ----- ----- ----- 0.150 RESID 4 (E): ----- -0.047 ----- ----- ----- 0.306 RESID 5 (Q): ----- -0.454 ----- ----- ----- 0.230 RESID 6 (C): ----- -0.098 ----- ----- ----- -0.185 RESID 7 (C): ----- 0.317 ----- ----- ----- -0.030 RESID 8 (T): ----- -0.218 ----- ----- ----- -0.181 RESID 9 (S): ----- 0.038 ----- ----- ----- -0.086 RESID 10 (I): ----- 0.335 ----- ----- ----- -0.504 RESID 11 (C): ----- 0.227 ----- ----- ----- 0.961 RESID 12 (S): ----- -0.219 ----- ----- ----- 0.229 RESID 13 (L): ----- 0.014 ----- ----- ----- -0.052 RESID 14 (Y): ----- -0.344 ----- ----- ----- -0.179 RESID 15 (Q): ----- -0.432 ----- ----- ----- -0.495 RESID 16 (L): ----- -0.113 ----- ----- ----- -0.829 RESID 17 (E): ----- 0.061 ----- ----- ----- -0.221 RESID 18 (N): ----- -0.018 ----- ----- ----- -0.464 RESID 19 (Y): ----- -0.346 ----- ----- ----- 0.311 RESID 20 (C): ----- 0.240 ----- ----- ----- -0.563 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 19 Average Difference: 0.034 +/- 0.255 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: 0.407 ppm Count: 19 Average Difference: 0.075 +/- 0.411 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.806 0.082 RESID 2 (I): H 8.399 8.399 8.025 0.374 RESID 3 (V): HA 3.635 3.635 3.741 -0.106 RESID 3 (V): H 7.945 7.945 7.861 0.084 RESID 4 (E): HA 4.197 4.197 4.154 0.043 RESID 4 (E): H 8.038 8.038 8.600 -0.562 RESID 5 (Q): HA 3.994 3.994 4.325 -0.331 RESID 5 (Q): H 8.207 8.207 7.811 0.396 RESID 6 (C): HA 4.841 4.841 4.898 -0.057 RESID 6 (C): H 8.159 8.159 8.271 -0.112 RESID 7 (C): HA 4.781 4.781 4.361 0.420 RESID 7 (C): H 8.232 8.232 8.232 0.000 RESID 8 (T): HA 4.010 4.010 4.290 -0.280 RESID 8 (T): H 8.079 8.079 7.993 0.086 RESID 9 (S): HA 4.701 4.701 4.666 0.035 RESID 9 (S): H 7.384 7.384 7.475 -0.091 RESID 10 (I): HA 4.386 4.386 4.020 0.366 RESID 10 (I): H 7.751 7.751 8.229 -0.478 RESID 11 (C): HA 5.013 5.013 4.800 0.213 RESID 11 (C): H 9.481 9.481 8.491 0.990 RESID 12 (S): HA 4.564 4.564 4.775 -0.211 RESID 12 (S): H 8.572 8.572 8.246 0.326 RESID 13 (L): HA 3.926 3.926 3.923 0.003 RESID 13 (L): H 8.635 8.635 8.653 -0.018 RESID 14 (Y): HA 4.119 4.119 4.492 -0.373 RESID 14 (Y): H 7.466 7.466 7.533 -0.067 RESID 15 (Q): HA 3.947 3.947 4.315 -0.368 RESID 15 (Q): H 7.507 7.507 8.180 -0.673 RESID 16 (L): HA 4.112 4.112 4.213 -0.101 RESID 16 (L): H 7.991 7.991 8.861 -0.870 RESID 17 (E): HA 4.122 4.122 4.074 0.048 RESID 17 (E): H 8.014 8.014 8.165 -0.151 RESID 18 (N): HA 4.412 4.412 4.454 -0.042 RESID 18 (N): H 7.399 7.399 8.024 -0.625 RESID 19 (Y): HA 4.359 4.359 4.706 -0.347 RESID 19 (Y): H 7.846 7.846 7.448 0.398 RESID 20 (C): HA 4.753 4.753 4.471 0.282 RESID 20 (C): H 7.363 7.363 8.101 -0.738 N HA C CA CB H RESID 3 (V): ----- -0.106 ----- ----- ----- 0.084 RESID 4 (E): ----- 0.043 ----- ----- ----- -0.562 RESID 5 (Q): ----- -0.331 ----- ----- ----- 0.396 RESID 6 (C): ----- -0.057 ----- ----- ----- -0.112 RESID 7 (C): ----- 0.420 ----- ----- ----- 0.000 RESID 8 (T): ----- -0.280 ----- ----- ----- 0.086 RESID 9 (S): ----- 0.035 ----- ----- ----- -0.091 RESID 10 (I): ----- 0.366 ----- ----- ----- -0.478 RESID 11 (C): ----- 0.213 ----- ----- ----- 0.990 RESID 12 (S): ----- -0.211 ----- ----- ----- 0.326 RESID 13 (L): ----- 0.003 ----- ----- ----- -0.018 RESID 14 (Y): ----- -0.373 ----- ----- ----- -0.067 RESID 15 (Q): ----- -0.368 ----- ----- ----- -0.673 RESID 16 (L): ----- -0.101 ----- ----- ----- -0.870 RESID 17 (E): ----- 0.048 ----- ----- ----- -0.151 RESID 18 (N): ----- -0.042 ----- ----- ----- -0.625 RESID 19 (Y): ----- -0.347 ----- ----- ----- 0.398 RESID 20 (C): ----- 0.282 ----- ----- ----- -0.738 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 19 Average Difference: 0.038 +/- 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: 0.475 ppm Count: 19 Average Difference: 0.091 +/- 0.479 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.350 0.538 RESID 2 (I): H 8.399 8.399 7.956 0.443 RESID 3 (V): HA 3.635 3.635 3.651 -0.016 RESID 3 (V): H 7.945 7.945 7.942 0.003 RESID 4 (E): HA 4.197 4.197 4.157 0.040 RESID 4 (E): H 8.038 8.038 7.795 0.243 RESID 5 (Q): HA 3.994 3.994 4.508 -0.514 RESID 5 (Q): H 8.207 8.207 7.495 0.712 RESID 6 (C): HA 4.841 4.841 4.638 0.203 RESID 6 (C): H 8.159 8.159 8.496 -0.337 RESID 7 (C): HA 4.781 4.781 4.334 0.447 RESID 7 (C): H 8.232 8.232 8.136 0.096 RESID 8 (T): HA 4.010 4.010 4.311 -0.301 RESID 8 (T): H 8.079 8.079 7.832 0.247 RESID 9 (S): HA 4.701 4.701 4.669 0.032 RESID 9 (S): H 7.384 7.384 7.424 -0.040 RESID 10 (I): HA 4.386 4.386 4.152 0.234 RESID 10 (I): H 7.751 7.751 8.227 -0.476 RESID 11 (C): HA 5.013 5.013 4.922 0.091 RESID 11 (C): H 9.481 9.481 8.496 0.985 RESID 12 (S): HA 4.564 4.564 4.779 -0.215 RESID 12 (S): H 8.572 8.572 8.111 0.461 RESID 13 (L): HA 3.926 3.926 3.964 -0.038 RESID 13 (L): H 8.635 8.635 8.670 -0.035 RESID 14 (Y): HA 4.119 4.119 4.423 -0.304 RESID 14 (Y): H 7.466 7.466 7.585 -0.119 RESID 15 (Q): HA 3.947 3.947 4.327 -0.380 RESID 15 (Q): H 7.507 7.507 8.032 -0.525 RESID 16 (L): HA 4.112 4.112 4.147 -0.035 RESID 16 (L): H 7.991 7.991 8.794 -0.803 RESID 17 (E): HA 4.122 4.122 4.061 0.061 RESID 17 (E): H 8.014 8.014 8.259 -0.245 RESID 18 (N): HA 4.412 4.412 4.453 -0.041 RESID 18 (N): H 7.399 7.399 7.732 -0.333 RESID 19 (Y): HA 4.359 4.359 4.707 -0.348 RESID 19 (Y): H 7.846 7.846 7.472 0.374 RESID 20 (C): HA 4.753 4.753 4.483 0.270 RESID 20 (C): H 7.363 7.363 7.957 -0.595 N HA C CA CB H RESID 3 (V): ----- -0.016 ----- ----- ----- 0.003 RESID 4 (E): ----- 0.040 ----- ----- ----- 0.243 RESID 5 (Q): ----- -0.514 ----- ----- ----- 0.712 RESID 6 (C): ----- 0.203 ----- ----- ----- -0.337 RESID 7 (C): ----- 0.447 ----- ----- ----- 0.096 RESID 8 (T): ----- -0.301 ----- ----- ----- 0.247 RESID 9 (S): ----- 0.032 ----- ----- ----- -0.040 RESID 10 (I): ----- 0.234 ----- ----- ----- -0.476 RESID 11 (C): ----- 0.091 ----- ----- ----- 0.985 RESID 12 (S): ----- -0.215 ----- ----- ----- 0.461 RESID 13 (L): ----- -0.038 ----- ----- ----- -0.035 RESID 14 (Y): ----- -0.304 ----- ----- ----- -0.119 RESID 15 (Q): ----- -0.380 ----- ----- ----- -0.525 RESID 16 (L): ----- -0.035 ----- ----- ----- -0.803 RESID 17 (E): ----- 0.061 ----- ----- ----- -0.245 RESID 18 (N): ----- -0.041 ----- ----- ----- -0.333 RESID 19 (Y): ----- -0.348 ----- ----- ----- 0.374 RESID 20 (C): ----- 0.270 ----- ----- ----- -0.595 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 19 Average Difference: 0.015 +/- 0.282 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: 0.456 ppm Count: 19 Average Difference: -0.003 +/- 0.469 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.563 0.325 RESID 2 (I): H 8.399 8.399 7.860 0.539 RESID 3 (V): HA 3.635 3.635 3.649 -0.014 RESID 3 (V): H 7.945 7.945 8.010 -0.065 RESID 4 (E): HA 4.197 4.197 4.322 -0.125 RESID 4 (E): H 8.038 8.038 8.323 -0.285 RESID 5 (Q): HA 3.994 3.994 4.334 -0.340 RESID 5 (Q): H 8.207 8.207 7.797 0.410 RESID 6 (C): HA 4.841 4.841 4.895 -0.054 RESID 6 (C): H 8.159 8.159 8.246 -0.087 RESID 7 (C): HA 4.781 4.781 4.449 0.332 RESID 7 (C): H 8.232 8.232 8.164 0.068 RESID 8 (T): HA 4.010 4.010 4.192 -0.182 RESID 8 (T): H 8.079 8.079 7.941 0.138 RESID 9 (S): HA 4.701 4.701 4.698 0.003 RESID 9 (S): H 7.384 7.384 7.590 -0.206 RESID 10 (I): HA 4.386 4.386 4.103 0.283 RESID 10 (I): H 7.751 7.751 8.278 -0.527 RESID 11 (C): HA 5.013 5.013 4.886 0.127 RESID 11 (C): H 9.481 9.481 8.571 0.910 RESID 12 (S): HA 4.564 4.564 4.592 -0.028 RESID 12 (S): H 8.572 8.572 8.112 0.460 RESID 13 (L): HA 3.926 3.926 3.987 -0.061 RESID 13 (L): H 8.635 8.635 8.698 -0.063 RESID 14 (Y): HA 4.119 4.119 4.325 -0.206 RESID 14 (Y): H 7.466 7.466 7.350 0.116 RESID 15 (Q): HA 3.947 3.947 4.138 -0.191 RESID 15 (Q): H 7.507 7.507 7.794 -0.287 RESID 16 (L): HA 4.112 4.112 4.173 -0.061 RESID 16 (L): H 7.991 7.991 8.789 -0.798 RESID 17 (E): HA 4.122 4.122 4.048 0.074 RESID 17 (E): H 8.014 8.014 8.201 -0.187 RESID 18 (N): HA 4.412 4.412 4.537 -0.125 RESID 18 (N): H 7.399 7.399 7.638 -0.239 RESID 19 (Y): HA 4.359 4.359 4.660 -0.301 RESID 19 (Y): H 7.846 7.846 7.515 0.331 RESID 20 (C): HA 4.753 4.753 4.844 -0.091 RESID 20 (C): H 7.363 7.363 7.744 -0.381 N HA C CA CB H RESID 3 (V): ----- -0.014 ----- ----- ----- -0.065 RESID 4 (E): ----- -0.125 ----- ----- ----- -0.285 RESID 5 (Q): ----- -0.340 ----- ----- ----- 0.410 RESID 6 (C): ----- -0.054 ----- ----- ----- -0.087 RESID 7 (C): ----- 0.332 ----- ----- ----- 0.068 RESID 8 (T): ----- -0.182 ----- ----- ----- 0.138 RESID 9 (S): ----- 0.003 ----- ----- ----- -0.206 RESID 10 (I): ----- 0.283 ----- ----- ----- -0.527 RESID 11 (C): ----- 0.127 ----- ----- ----- 0.910 RESID 12 (S): ----- -0.028 ----- ----- ----- 0.460 RESID 13 (L): ----- -0.061 ----- ----- ----- -0.063 RESID 14 (Y): ----- -0.206 ----- ----- ----- 0.116 RESID 15 (Q): ----- -0.191 ----- ----- ----- -0.287 RESID 16 (L): ----- -0.061 ----- ----- ----- -0.798 RESID 17 (E): ----- 0.074 ----- ----- ----- -0.187 RESID 18 (N): ----- -0.125 ----- ----- ----- -0.239 RESID 19 (Y): ----- -0.301 ----- ----- ----- 0.331 RESID 20 (C): ----- -0.091 ----- ----- ----- -0.381 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 19 Average Difference: 0.033 +/- 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: 0.399 ppm Count: 19 Average Difference: 0.008 +/- 0.409 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.189 0.699 RESID 2 (I): H 8.399 8.399 7.844 0.555 RESID 3 (V): HA 3.635 3.635 3.611 0.024 RESID 3 (V): H 7.945 7.945 8.073 -0.128 RESID 4 (E): HA 4.197 4.197 4.248 -0.051 RESID 4 (E): H 8.038 8.038 7.775 0.263 RESID 5 (Q): HA 3.994 3.994 4.420 -0.426 RESID 5 (Q): H 8.207 8.207 7.561 0.646 RESID 6 (C): HA 4.841 4.841 4.673 0.168 RESID 6 (C): H 8.159 8.159 8.690 -0.531 RESID 7 (C): HA 4.781 4.781 4.308 0.473 RESID 7 (C): H 8.232 8.232 8.102 0.130 RESID 8 (T): HA 4.010 4.010 4.227 -0.217 RESID 8 (T): H 8.079 8.079 7.933 0.146 RESID 9 (S): HA 4.701 4.701 4.696 0.005 RESID 9 (S): H 7.384 7.384 7.533 -0.149 RESID 10 (I): HA 4.386 4.386 4.151 0.235 RESID 10 (I): H 7.751 7.751 8.234 -0.483 RESID 11 (C): HA 5.013 5.013 4.910 0.103 RESID 11 (C): H 9.481 9.481 8.445 1.036 RESID 12 (S): HA 4.564 4.564 4.860 -0.296 RESID 12 (S): H 8.572 8.572 8.159 0.413 RESID 13 (L): HA 3.926 3.926 3.975 -0.049 RESID 13 (L): H 8.635 8.635 8.710 -0.075 RESID 14 (Y): HA 4.119 4.119 4.346 -0.227 RESID 14 (Y): H 7.466 7.466 7.749 -0.283 RESID 15 (Q): HA 3.947 3.947 4.332 -0.385 RESID 15 (Q): H 7.507 7.507 8.004 -0.497 RESID 16 (L): HA 4.112 4.112 4.158 -0.046 RESID 16 (L): H 7.991 7.991 8.773 -0.782 RESID 17 (E): HA 4.122 4.122 4.070 0.052 RESID 17 (E): H 8.014 8.014 8.207 -0.193 RESID 18 (N): HA 4.412 4.412 4.446 -0.034 RESID 18 (N): H 7.399 7.399 7.856 -0.457 RESID 19 (Y): HA 4.359 4.359 4.666 -0.307 RESID 19 (Y): H 7.846 7.846 7.666 0.180 RESID 20 (C): HA 4.753 4.753 4.507 0.246 RESID 20 (C): H 7.363 7.363 8.158 -0.795 N HA C CA CB H RESID 3 (V): ----- 0.024 ----- ----- ----- -0.128 RESID 4 (E): ----- -0.051 ----- ----- ----- 0.263 RESID 5 (Q): ----- -0.426 ----- ----- ----- 0.646 RESID 6 (C): ----- 0.168 ----- ----- ----- -0.531 RESID 7 (C): ----- 0.473 ----- ----- ----- 0.130 RESID 8 (T): ----- -0.217 ----- ----- ----- 0.146 RESID 9 (S): ----- 0.005 ----- ----- ----- -0.149 RESID 10 (I): ----- 0.235 ----- ----- ----- -0.483 RESID 11 (C): ----- 0.103 ----- ----- ----- 1.036 RESID 12 (S): ----- -0.296 ----- ----- ----- 0.413 RESID 13 (L): ----- -0.049 ----- ----- ----- -0.075 RESID 14 (Y): ----- -0.227 ----- ----- ----- -0.283 RESID 15 (Q): ----- -0.385 ----- ----- ----- -0.497 RESID 16 (L): ----- -0.046 ----- ----- ----- -0.782 RESID 17 (E): ----- 0.052 ----- ----- ----- -0.193 RESID 18 (N): ----- -0.034 ----- ----- ----- -0.457 RESID 19 (Y): ----- -0.307 ----- ----- ----- 0.180 RESID 20 (C): ----- 0.246 ----- ----- ----- -0.795 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: 19 Average Difference: 0.002 +/- 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: 0.486 ppm Count: 19 Average Difference: 0.053 +/- 0.496 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 3.888 3.888 3.638 0.250 RESID 2 (I): H 8.399 8.399 8.477 -0.078 RESID 3 (V): HA 3.635 3.635 3.503 0.132 RESID 3 (V): H 7.945 7.945 7.868 0.077 RESID 4 (E): HA 4.197 4.197 4.156 0.041 RESID 4 (E): H 8.038 8.038 7.935 0.103 RESID 5 (Q): HA 3.994 3.994 4.425 -0.431 RESID 5 (Q): H 8.207 8.207 8.056 0.151 RESID 6 (C): HA 4.841 4.841 4.900 -0.059 RESID 6 (C): H 8.159 8.159 8.634 -0.475 RESID 7 (C): HA 4.781 4.781 4.521 0.260 RESID 7 (C): H 8.232 8.232 7.969 0.263 RESID 8 (T): HA 4.010 4.010 4.189 -0.179 RESID 8 (T): H 8.079 8.079 7.906 0.173 RESID 9 (S): HA 4.701 4.701 4.672 0.029 RESID 9 (S): H 7.384 7.384 7.730 -0.346 RESID 10 (I): HA 4.386 4.386 4.002 0.384 RESID 10 (I): H 7.751 7.751 8.327 -0.576 RESID 11 (C): HA 5.013 5.013 4.901 0.112 RESID 11 (C): H 9.481 9.481 8.331 1.150 RESID 12 (S): HA 4.564 4.564 4.917 -0.353 RESID 12 (S): H 8.572 8.572 8.189 0.383 RESID 13 (L): HA 3.926 3.926 4.115 -0.189 RESID 13 (L): H 8.635 8.635 8.723 -0.088 RESID 14 (Y): HA 4.119 4.119 4.414 -0.295 RESID 14 (Y): H 7.466 7.466 7.560 -0.094 RESID 15 (Q): HA 3.947 3.947 4.365 -0.418 RESID 15 (Q): H 7.507 7.507 8.069 -0.562 RESID 16 (L): HA 4.112 4.112 4.214 -0.102 RESID 16 (L): H 7.991 7.991 8.815 -0.824 RESID 17 (E): HA 4.122 4.122 4.074 0.048 RESID 17 (E): H 8.014 8.014 8.077 -0.063 RESID 18 (N): HA 4.412 4.412 4.480 -0.068 RESID 18 (N): H 7.399 7.399 8.064 -0.665 RESID 19 (Y): HA 4.359 4.359 4.692 -0.333 RESID 19 (Y): H 7.846 7.846 7.628 0.218 RESID 20 (C): HA 4.753 4.753 4.501 0.252 RESID 20 (C): H 7.363 7.363 7.812 -0.449 N HA C CA CB H RESID 3 (V): ----- 0.132 ----- ----- ----- 0.077 RESID 4 (E): ----- 0.041 ----- ----- ----- 0.103 RESID 5 (Q): ----- -0.431 ----- ----- ----- 0.151 RESID 6 (C): ----- -0.059 ----- ----- ----- -0.475 RESID 7 (C): ----- 0.260 ----- ----- ----- 0.263 RESID 8 (T): ----- -0.179 ----- ----- ----- 0.173 RESID 9 (S): ----- 0.029 ----- ----- ----- -0.346 RESID 10 (I): ----- 0.384 ----- ----- ----- -0.576 RESID 11 (C): ----- 0.112 ----- ----- ----- 1.150 RESID 12 (S): ----- -0.353 ----- ----- ----- 0.383 RESID 13 (L): ----- -0.189 ----- ----- ----- -0.088 RESID 14 (Y): ----- -0.295 ----- ----- ----- -0.094 RESID 15 (Q): ----- -0.418 ----- ----- ----- -0.562 RESID 16 (L): ----- -0.102 ----- ----- ----- -0.824 RESID 17 (E): ----- 0.048 ----- ----- ----- -0.063 RESID 18 (N): ----- -0.068 ----- ----- ----- -0.665 RESID 19 (Y): ----- -0.333 ----- ----- ----- 0.218 RESID 20 (C): ----- 0.252 ----- ----- ----- -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: 0.246 ppm Count: 19 Average Difference: 0.048 +/- 0.247 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: 0.459 ppm Count: 19 Average Difference: 0.090 +/- 0.462 ppm