For BMRB entry 19501: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.030 0.626 RESID 2 (C): CA 57.748 57.748 60.562 -2.814 RESID 2 (C): CB 41.793 41.793 25.712 16.081 RESID 2 (C): H 8.909 8.909 8.613 0.296 RESID 3 (C): HA 4.482 4.482 4.363 0.119 RESID 3 (C): CA 55.749 55.749 60.681 -4.932 RESID 3 (C): CB 36.486 36.486 27.066 9.420 RESID 3 (C): H 8.704 8.704 8.169 0.534 RESID 4 (S): HA 4.375 4.375 4.461 -0.086 RESID 4 (S): CA 58.952 58.952 59.939 -0.987 RESID 4 (S): CB 62.726 62.726 63.266 -0.540 RESID 4 (S): H 7.916 7.916 7.842 0.074 RESID 5 (H): HA 5.222 5.222 4.885 0.337 RESID 5 (H): CA 52.322 52.322 53.431 -1.109 RESID 5 (H): CB 29.081 29.081 30.435 -1.354 RESID 5 (H): H 8.131 8.131 7.370 0.761 RESID 6 (P): HA 4.295 4.295 4.132 0.163 RESID 6 (P): CA 66.072 66.072 65.721 0.351 RESID 6 (P): CB 32.134 32.134 31.955 0.179 RESID 7 (A): HA 4.183 4.183 4.194 -0.011 RESID 7 (A): CA 54.158 54.158 54.700 -0.542 RESID 7 (A): CB 18.250 18.250 18.108 0.142 RESID 7 (A): H 8.460 8.460 8.331 0.129 RESID 8 (C): HA 4.600 4.600 4.970 -0.370 RESID 8 (C): CA 55.872 55.872 59.192 -3.320 RESID 8 (C): CB 41.086 41.086 26.091 14.995 RESID 8 (C): H 7.571 7.571 8.413 -0.842 RESID 9 (N): HA 4.605 4.605 4.545 0.060 RESID 9 (N): CA 53.627 53.627 56.760 -3.133 RESID 9 (N): CB 39.242 39.242 38.532 0.710 RESID 9 (N): H 8.578 8.578 8.461 0.117 RESID 10 (V): HA 3.905 3.905 3.860 0.045 RESID 10 (V): CA 64.195 64.195 64.928 -0.733 RESID 10 (V): CB 31.926 31.926 31.808 0.117 RESID 10 (V): H 7.945 7.945 7.896 0.049 RESID 11 (D): HA 4.707 4.707 4.571 0.136 RESID 11 (D): CA 52.954 52.954 54.262 -1.308 RESID 11 (D): CB 38.561 38.561 41.227 -2.666 RESID 11 (D): H 7.565 7.565 7.742 -0.177 RESID 12 (H): HA 5.195 5.195 4.984 0.211 RESID 12 (H): CA 54.239 54.239 54.152 0.087 RESID 12 (H): CB 28.650 28.650 30.237 -1.587 RESID 12 (H): H 7.908 7.908 7.495 0.413 RESID 13 (P): HA 4.513 4.513 4.677 -0.164 RESID 13 (P): CA 64.665 64.665 64.319 0.346 RESID 13 (P): CB 31.442 31.442 31.930 -0.488 RESID 14 (E): HA 4.343 4.343 4.255 0.088 RESID 14 (E): CA 57.340 57.340 57.810 -0.470 RESID 14 (E): CB 27.903 27.903 29.375 -1.472 RESID 14 (E): H 9.151 9.151 8.509 0.642 RESID 15 (I): HA 4.301 4.301 4.200 0.101 RESID 15 (I): CA 61.870 61.870 61.379 0.491 RESID 15 (I): CB 39.198 39.198 39.149 0.049 RESID 15 (I): H 7.596 7.596 7.662 -0.066 N HA C CA CB H RESID 3 (C): ----- 0.119 ----- -4.932 9.420 0.534 RESID 4 (S): ----- -0.086 ----- -0.987 -0.540 0.074 RESID 5 (H): ----- 0.337 ----- -1.109 -1.354 0.761 RESID 6 (P): ----- 0.163 ----- 0.351 0.179 ----- RESID 7 (A): ----- -0.011 ----- -0.542 0.142 0.129 RESID 8 (C): ----- -0.370 ----- -3.320 14.995 -0.842 RESID 9 (N): ----- 0.060 ----- -3.133 0.710 0.117 RESID 10 (V): ----- 0.045 ----- -0.733 0.117 0.049 RESID 11 (D): ----- 0.136 ----- -1.308 -2.666 -0.177 RESID 12 (H): ----- 0.211 ----- 0.087 -1.587 0.413 RESID 13 (P): ----- -0.164 ----- 0.346 -0.488 ----- RESID 14 (E): ----- 0.088 ----- -0.470 -1.472 0.642 RESID 15 (I): ----- 0.101 ----- 0.491 0.049 -0.066 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: 14 Average Difference: -0.090 +/- 0.231 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: 2.045 ppm Count: 14 Average Difference: 1.291 +/- 1.646 ppm DATA CS_STAT_INFO CB RMS: 6.475 ppm Count: 14 Average Difference: -2.399 +/- 6.241 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 12 Average Difference: -0.161 +/- 0.427 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.424 0.232 RESID 2 (C): CA 57.748 57.748 60.775 -3.026 RESID 2 (C): CB 41.793 41.793 26.378 15.415 RESID 2 (C): H 8.909 8.909 8.739 0.170 RESID 3 (C): HA 4.482 4.482 4.259 0.223 RESID 3 (C): CA 55.749 55.749 60.698 -4.949 RESID 3 (C): CB 36.486 36.486 26.447 10.039 RESID 3 (C): H 8.704 8.704 8.428 0.276 RESID 4 (S): HA 4.375 4.375 4.412 -0.037 RESID 4 (S): CA 58.952 58.952 59.619 -0.667 RESID 4 (S): CB 62.726 62.726 62.820 -0.094 RESID 4 (S): H 7.916 7.916 7.861 0.055 RESID 5 (H): HA 5.222 5.222 4.930 0.292 RESID 5 (H): CA 52.322 52.322 53.759 -1.437 RESID 5 (H): CB 29.081 29.081 30.606 -1.525 RESID 5 (H): H 8.131 8.131 7.572 0.559 RESID 6 (P): HA 4.295 4.295 4.072 0.223 RESID 6 (P): CA 66.072 66.072 65.953 0.119 RESID 6 (P): CB 32.134 32.134 32.006 0.128 RESID 7 (A): HA 4.183 4.183 4.177 0.006 RESID 7 (A): CA 54.158 54.158 54.763 -0.605 RESID 7 (A): CB 18.250 18.250 18.276 -0.025 RESID 7 (A): H 8.460 8.460 8.308 0.152 RESID 8 (C): HA 4.600 4.600 4.994 -0.394 RESID 8 (C): CA 55.872 55.872 59.390 -3.518 RESID 8 (C): CB 41.086 41.086 26.111 14.975 RESID 8 (C): H 7.571 7.571 7.984 -0.413 RESID 9 (N): HA 4.605 4.605 4.591 0.014 RESID 9 (N): CA 53.627 53.627 56.135 -2.507 RESID 9 (N): CB 39.242 39.242 38.291 0.951 RESID 9 (N): H 8.578 8.578 8.170 0.408 RESID 10 (V): HA 3.905 3.905 3.799 0.106 RESID 10 (V): CA 64.195 64.195 65.707 -1.512 RESID 10 (V): CB 31.926 31.926 31.755 0.171 RESID 10 (V): H 7.945 7.945 7.709 0.236 RESID 11 (D): HA 4.707 4.707 4.493 0.214 RESID 11 (D): CA 52.954 52.954 54.434 -1.480 RESID 11 (D): CB 38.561 38.561 40.827 -2.266 RESID 11 (D): H 7.565 7.565 7.861 -0.296 RESID 12 (H): HA 5.195 5.195 5.233 -0.038 RESID 12 (H): CA 54.239 54.239 54.152 0.087 RESID 12 (H): CB 28.650 28.650 29.462 -0.812 RESID 12 (H): H 7.908 7.908 7.392 0.516 RESID 13 (P): HA 4.513 4.513 4.375 0.138 RESID 13 (P): CA 64.665 64.665 64.781 -0.117 RESID 13 (P): CB 31.442 31.442 32.041 -0.599 RESID 14 (E): HA 4.343 4.343 4.288 0.055 RESID 14 (E): CA 57.340 57.340 57.274 0.066 RESID 14 (E): CB 27.903 27.903 28.771 -0.868 RESID 14 (E): H 9.151 9.151 8.688 0.463 RESID 15 (I): HA 4.301 4.301 4.126 0.175 RESID 15 (I): CA 61.870 61.870 62.261 -0.391 RESID 15 (I): CB 39.198 39.198 39.476 -0.278 RESID 15 (I): H 7.596 7.596 7.542 0.054 N HA C CA CB H RESID 3 (C): ----- 0.223 ----- -4.949 10.039 0.276 RESID 4 (S): ----- -0.037 ----- -0.667 -0.094 0.055 RESID 5 (H): ----- 0.292 ----- -1.437 -1.525 0.559 RESID 6 (P): ----- 0.223 ----- 0.119 0.128 ----- RESID 7 (A): ----- 0.006 ----- -0.605 -0.025 0.152 RESID 8 (C): ----- -0.394 ----- -3.518 14.975 -0.413 RESID 9 (N): ----- 0.014 ----- -2.507 0.951 0.408 RESID 10 (V): ----- 0.106 ----- -1.512 0.171 0.236 RESID 11 (D): ----- 0.214 ----- -1.480 -2.266 -0.296 RESID 12 (H): ----- -0.038 ----- 0.087 -0.812 0.516 RESID 13 (P): ----- 0.138 ----- -0.117 -0.599 ----- RESID 14 (E): ----- 0.055 ----- 0.066 -0.868 0.463 RESID 15 (I): ----- 0.175 ----- -0.391 -0.278 0.054 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: 14 Average Difference: -0.086 +/- 0.176 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: 2.068 ppm Count: 14 Average Difference: 1.424 +/- 1.556 ppm DATA CS_STAT_INFO CB RMS: 6.397 ppm Count: 14 Average Difference: -2.515 +/- 6.104 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 12 Average Difference: -0.182 +/- 0.303 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.431 0.225 RESID 2 (C): CA 57.748 57.748 61.227 -3.479 RESID 2 (C): CB 41.793 41.793 25.961 15.832 RESID 2 (C): H 8.909 8.909 8.775 0.134 RESID 3 (C): HA 4.482 4.482 4.171 0.311 RESID 3 (C): CA 55.749 55.749 60.719 -4.970 RESID 3 (C): CB 36.486 36.486 26.453 10.033 RESID 3 (C): H 8.704 8.704 8.132 0.572 RESID 4 (S): HA 4.375 4.375 4.396 -0.021 RESID 4 (S): CA 58.952 58.952 59.619 -0.667 RESID 4 (S): CB 62.726 62.726 63.062 -0.336 RESID 4 (S): H 7.916 7.916 7.717 0.199 RESID 5 (H): HA 5.222 5.222 4.893 0.329 RESID 5 (H): CA 52.322 52.322 53.694 -1.372 RESID 5 (H): CB 29.081 29.081 30.404 -1.323 RESID 5 (H): H 8.131 8.131 7.753 0.378 RESID 6 (P): HA 4.295 4.295 4.087 0.208 RESID 6 (P): CA 66.072 66.072 65.652 0.420 RESID 6 (P): CB 32.134 32.134 32.031 0.103 RESID 7 (A): HA 4.183 4.183 4.293 -0.110 RESID 7 (A): CA 54.158 54.158 53.954 0.204 RESID 7 (A): CB 18.250 18.250 18.447 -0.197 RESID 7 (A): H 8.460 8.460 8.351 0.109 RESID 8 (C): HA 4.600 4.600 5.196 -0.596 RESID 8 (C): CA 55.872 55.872 58.048 -2.176 RESID 8 (C): CB 41.086 41.086 26.986 14.100 RESID 8 (C): H 7.571 7.571 7.950 -0.379 RESID 9 (N): HA 4.605 4.605 4.621 -0.016 RESID 9 (N): CA 53.627 53.627 56.083 -2.456 RESID 9 (N): CB 39.242 39.242 38.993 0.249 RESID 9 (N): H 8.578 8.578 7.832 0.746 RESID 10 (V): HA 3.905 3.905 3.836 0.069 RESID 10 (V): CA 64.195 64.195 64.635 -0.440 RESID 10 (V): CB 31.926 31.926 31.883 0.044 RESID 10 (V): H 7.945 7.945 7.547 0.398 RESID 11 (D): HA 4.707 4.707 4.501 0.206 RESID 11 (D): CA 52.954 52.954 53.892 -0.938 RESID 11 (D): CB 38.561 38.561 40.041 -1.480 RESID 11 (D): H 7.565 7.565 8.267 -0.702 RESID 12 (H): HA 5.195 5.195 5.159 0.036 RESID 12 (H): CA 54.239 54.239 54.524 -0.285 RESID 12 (H): CB 28.650 28.650 29.723 -1.073 RESID 12 (H): H 7.908 7.908 7.794 0.114 RESID 13 (P): HA 4.513 4.513 4.364 0.149 RESID 13 (P): CA 64.665 64.665 64.593 0.072 RESID 13 (P): CB 31.442 31.442 32.000 -0.558 RESID 14 (E): HA 4.343 4.343 4.368 -0.025 RESID 14 (E): CA 57.340 57.340 56.729 0.611 RESID 14 (E): CB 27.903 27.903 28.821 -0.918 RESID 14 (E): H 9.151 9.151 8.437 0.714 RESID 15 (I): HA 4.301 4.301 4.278 0.023 RESID 15 (I): CA 61.870 61.870 61.722 0.148 RESID 15 (I): CB 39.198 39.198 39.388 -0.190 RESID 15 (I): H 7.596 7.596 7.689 -0.093 N HA C CA CB H RESID 3 (C): ----- 0.311 ----- -4.970 10.033 0.572 RESID 4 (S): ----- -0.021 ----- -0.667 -0.336 0.199 RESID 5 (H): ----- 0.329 ----- -1.372 -1.323 0.378 RESID 6 (P): ----- 0.208 ----- 0.420 0.103 ----- RESID 7 (A): ----- -0.110 ----- 0.204 -0.197 0.109 RESID 8 (C): ----- -0.596 ----- -2.176 14.100 -0.379 RESID 9 (N): ----- -0.016 ----- -2.456 0.249 0.746 RESID 10 (V): ----- 0.069 ----- -0.440 0.044 0.398 RESID 11 (D): ----- 0.206 ----- -0.938 -1.480 -0.702 RESID 12 (H): ----- 0.036 ----- -0.285 -1.073 0.114 RESID 13 (P): ----- 0.149 ----- 0.072 -0.558 ----- RESID 14 (E): ----- -0.025 ----- 0.611 -0.918 0.714 RESID 15 (I): ----- 0.023 ----- 0.148 -0.190 -0.093 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: 14 Average Difference: -0.056 +/- 0.231 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: 1.921 ppm Count: 14 Average Difference: 1.095 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 6.305 ppm Count: 14 Average Difference: -2.449 +/- 6.030 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 12 Average Difference: -0.183 +/- 0.429 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.203 0.453 RESID 2 (C): CA 57.748 57.748 60.965 -3.217 RESID 2 (C): CB 41.793 41.793 25.717 16.076 RESID 2 (C): H 8.909 8.909 8.617 0.292 RESID 3 (C): HA 4.482 4.482 4.310 0.172 RESID 3 (C): CA 55.749 55.749 60.174 -4.425 RESID 3 (C): CB 36.486 36.486 27.246 9.240 RESID 3 (C): H 8.704 8.704 8.323 0.381 RESID 4 (S): HA 4.375 4.375 4.368 0.007 RESID 4 (S): CA 58.952 58.952 59.664 -0.712 RESID 4 (S): CB 62.726 62.726 63.121 -0.395 RESID 4 (S): H 7.916 7.916 7.841 0.075 RESID 5 (H): HA 5.222 5.222 4.823 0.399 RESID 5 (H): CA 52.322 52.322 53.964 -1.642 RESID 5 (H): CB 29.081 29.081 30.199 -1.118 RESID 5 (H): H 8.131 8.131 7.533 0.598 RESID 6 (P): HA 4.295 4.295 4.128 0.167 RESID 6 (P): CA 66.072 66.072 65.707 0.365 RESID 6 (P): CB 32.134 32.134 31.960 0.174 RESID 7 (A): HA 4.183 4.183 4.213 -0.030 RESID 7 (A): CA 54.158 54.158 54.646 -0.488 RESID 7 (A): CB 18.250 18.250 18.281 -0.031 RESID 7 (A): H 8.460 8.460 8.325 0.135 RESID 8 (C): HA 4.600 4.600 4.738 -0.138 RESID 8 (C): CA 55.872 55.872 59.536 -3.664 RESID 8 (C): CB 41.086 41.086 26.150 14.936 RESID 8 (C): H 7.571 7.571 7.942 -0.371 RESID 9 (N): HA 4.605 4.605 4.488 0.117 RESID 9 (N): CA 53.627 53.627 56.034 -2.407 RESID 9 (N): CB 39.242 39.242 38.735 0.507 RESID 9 (N): H 8.578 8.578 8.161 0.417 RESID 10 (V): HA 3.905 3.905 3.731 0.174 RESID 10 (V): CA 64.195 64.195 65.544 -1.349 RESID 10 (V): CB 31.926 31.926 31.820 0.106 RESID 10 (V): H 7.945 7.945 7.776 0.169 RESID 11 (D): HA 4.707 4.707 4.670 0.037 RESID 11 (D): CA 52.954 52.954 54.336 -1.382 RESID 11 (D): CB 38.561 38.561 40.889 -2.328 RESID 11 (D): H 7.565 7.565 7.846 -0.281 RESID 12 (H): HA 5.195 5.195 4.851 0.344 RESID 12 (H): CA 54.239 54.239 53.486 0.753 RESID 12 (H): CB 28.650 28.650 29.802 -1.152 RESID 12 (H): H 7.908 7.908 7.742 0.166 RESID 13 (P): HA 4.513 4.513 4.571 -0.058 RESID 13 (P): CA 64.665 64.665 63.868 0.797 RESID 13 (P): CB 31.442 31.442 32.299 -0.857 RESID 14 (E): HA 4.343 4.343 4.203 0.140 RESID 14 (E): CA 57.340 57.340 57.299 0.041 RESID 14 (E): CB 27.903 27.903 28.991 -1.088 RESID 14 (E): H 9.151 9.151 8.513 0.638 RESID 15 (I): HA 4.301 4.301 4.170 0.131 RESID 15 (I): CA 61.870 61.870 61.808 0.062 RESID 15 (I): CB 39.198 39.198 39.144 0.055 RESID 15 (I): H 7.596 7.596 7.494 0.102 N HA C CA CB H RESID 3 (C): ----- 0.172 ----- -4.425 9.240 0.381 RESID 4 (S): ----- 0.007 ----- -0.712 -0.395 0.075 RESID 5 (H): ----- 0.399 ----- -1.642 -1.118 0.598 RESID 6 (P): ----- 0.167 ----- 0.365 0.174 ----- RESID 7 (A): ----- -0.030 ----- -0.488 -0.031 0.135 RESID 8 (C): ----- -0.138 ----- -3.664 14.936 -0.371 RESID 9 (N): ----- 0.117 ----- -2.407 0.507 0.417 RESID 10 (V): ----- 0.174 ----- -1.349 0.106 0.169 RESID 11 (D): ----- 0.037 ----- -1.382 -2.328 -0.281 RESID 12 (H): ----- 0.344 ----- 0.753 -1.152 0.166 RESID 13 (P): ----- -0.058 ----- 0.797 -0.857 ----- RESID 14 (E): ----- 0.140 ----- 0.041 -1.088 0.638 RESID 15 (I): ----- 0.131 ----- 0.062 0.055 0.102 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: 14 Average Difference: -0.137 +/- 0.172 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: 2.029 ppm Count: 14 Average Difference: 1.233 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 6.421 ppm Count: 14 Average Difference: -2.437 +/- 6.165 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 12 Average Difference: -0.193 +/- 0.306 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.018 0.638 RESID 2 (C): CA 57.748 57.748 60.528 -2.780 RESID 2 (C): CB 41.793 41.793 26.183 15.610 RESID 2 (C): H 8.909 8.909 8.639 0.270 RESID 3 (C): HA 4.482 4.482 4.248 0.234 RESID 3 (C): CA 55.749 55.749 61.101 -5.352 RESID 3 (C): CB 36.486 36.486 26.471 10.015 RESID 3 (C): H 8.704 8.704 8.287 0.417 RESID 4 (S): HA 4.375 4.375 4.461 -0.086 RESID 4 (S): CA 58.952 58.952 59.784 -0.832 RESID 4 (S): CB 62.726 62.726 63.140 -0.414 RESID 4 (S): H 7.916 7.916 7.878 0.038 RESID 5 (H): HA 5.222 5.222 4.848 0.374 RESID 5 (H): CA 52.322 52.322 53.533 -1.211 RESID 5 (H): CB 29.081 29.081 30.588 -1.507 RESID 5 (H): H 8.131 8.131 7.625 0.506 RESID 6 (P): HA 4.295 4.295 4.159 0.136 RESID 6 (P): CA 66.072 66.072 65.411 0.661 RESID 6 (P): CB 32.134 32.134 32.095 0.039 RESID 7 (A): HA 4.183 4.183 4.319 -0.136 RESID 7 (A): CA 54.158 54.158 53.949 0.209 RESID 7 (A): CB 18.250 18.250 18.482 -0.232 RESID 7 (A): H 8.460 8.460 8.405 0.055 RESID 8 (C): HA 4.600 4.600 5.097 -0.497 RESID 8 (C): CA 55.872 55.872 57.651 -1.779 RESID 8 (C): CB 41.086 41.086 26.211 14.875 RESID 8 (C): H 7.571 7.571 7.740 -0.169 RESID 9 (N): HA 4.605 4.605 4.794 -0.189 RESID 9 (N): CA 53.627 53.627 56.210 -2.583 RESID 9 (N): CB 39.242 39.242 39.261 -0.019 RESID 9 (N): H 8.578 8.578 7.606 0.972 RESID 10 (V): HA 3.905 3.905 3.859 0.046 RESID 10 (V): CA 64.195 64.195 65.116 -0.921 RESID 10 (V): CB 31.926 31.926 32.103 -0.177 RESID 10 (V): H 7.945 7.945 7.759 0.186 RESID 11 (D): HA 4.707 4.707 4.512 0.195 RESID 11 (D): CA 52.954 52.954 54.523 -1.569 RESID 11 (D): CB 38.561 38.561 40.478 -1.917 RESID 11 (D): H 7.565 7.565 8.692 -1.127 RESID 12 (H): HA 5.195 5.195 4.999 0.196 RESID 12 (H): CA 54.239 54.239 54.276 -0.037 RESID 12 (H): CB 28.650 28.650 30.229 -1.579 RESID 12 (H): H 7.908 7.908 7.729 0.179 RESID 13 (P): HA 4.513 4.513 4.549 -0.036 RESID 13 (P): CA 64.665 64.665 64.419 0.246 RESID 13 (P): CB 31.442 31.442 31.916 -0.475 RESID 14 (E): HA 4.343 4.343 4.142 0.201 RESID 14 (E): CA 57.340 57.340 58.305 -0.965 RESID 14 (E): CB 27.903 27.903 29.024 -1.121 RESID 14 (E): H 9.151 9.151 8.746 0.405 RESID 15 (I): HA 4.301 4.301 4.220 0.081 RESID 15 (I): CA 61.870 61.870 62.121 -0.251 RESID 15 (I): CB 39.198 39.198 40.190 -0.992 RESID 15 (I): H 7.596 7.596 7.531 0.065 N HA C CA CB H RESID 3 (C): ----- 0.234 ----- -5.352 10.015 0.417 RESID 4 (S): ----- -0.086 ----- -0.832 -0.414 0.038 RESID 5 (H): ----- 0.374 ----- -1.211 -1.507 0.506 RESID 6 (P): ----- 0.136 ----- 0.661 0.039 ----- RESID 7 (A): ----- -0.136 ----- 0.209 -0.232 0.055 RESID 8 (C): ----- -0.497 ----- -1.779 14.875 -0.169 RESID 9 (N): ----- -0.189 ----- -2.583 -0.019 0.972 RESID 10 (V): ----- 0.046 ----- -0.921 -0.177 0.186 RESID 11 (D): ----- 0.195 ----- -1.569 -1.917 -1.127 RESID 12 (H): ----- 0.196 ----- -0.037 -1.579 0.179 RESID 13 (P): ----- -0.036 ----- 0.246 -0.475 ----- RESID 14 (E): ----- 0.201 ----- -0.965 -1.121 0.405 RESID 15 (I): ----- 0.081 ----- -0.251 -0.992 0.065 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: 14 Average Difference: -0.083 +/- 0.272 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: 1.950 ppm Count: 14 Average Difference: 1.226 +/- 1.573 ppm DATA CS_STAT_INFO CB RMS: 6.417 ppm Count: 14 Average Difference: -2.293 +/- 6.219 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 12 Average Difference: -0.150 +/- 0.497 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.408 0.248 RESID 2 (C): CA 57.748 57.748 60.992 -3.244 RESID 2 (C): CB 41.793 41.793 26.071 15.722 RESID 2 (C): H 8.909 8.909 8.596 0.313 RESID 3 (C): HA 4.482 4.482 4.297 0.185 RESID 3 (C): CA 55.749 55.749 60.695 -4.946 RESID 3 (C): CB 36.486 36.486 26.547 9.938 RESID 3 (C): H 8.704 8.704 8.313 0.391 RESID 4 (S): HA 4.375 4.375 4.372 0.003 RESID 4 (S): CA 58.952 58.952 59.748 -0.797 RESID 4 (S): CB 62.726 62.726 63.037 -0.311 RESID 4 (S): H 7.916 7.916 7.801 0.115 RESID 5 (H): HA 5.222 5.222 4.938 0.284 RESID 5 (H): CA 52.322 52.322 53.648 -1.327 RESID 5 (H): CB 29.081 29.081 30.590 -1.509 RESID 5 (H): H 8.131 8.131 7.723 0.408 RESID 6 (P): HA 4.295 4.295 4.093 0.202 RESID 6 (P): CA 66.072 66.072 65.876 0.196 RESID 6 (P): CB 32.134 32.134 32.001 0.133 RESID 7 (A): HA 4.183 4.183 4.265 -0.082 RESID 7 (A): CA 54.158 54.158 54.138 0.020 RESID 7 (A): CB 18.250 18.250 18.296 -0.046 RESID 7 (A): H 8.460 8.460 8.301 0.159 RESID 8 (C): HA 4.600 4.600 4.786 -0.186 RESID 8 (C): CA 55.872 55.872 59.149 -3.277 RESID 8 (C): CB 41.086 41.086 26.348 14.738 RESID 8 (C): H 7.571 7.571 7.972 -0.401 RESID 9 (N): HA 4.605 4.605 4.565 0.040 RESID 9 (N): CA 53.627 53.627 56.695 -3.068 RESID 9 (N): CB 39.242 39.242 38.462 0.781 RESID 9 (N): H 8.578 8.578 8.499 0.079 RESID 10 (V): HA 3.905 3.905 3.832 0.073 RESID 10 (V): CA 64.195 64.195 64.998 -0.803 RESID 10 (V): CB 31.926 31.926 31.800 0.126 RESID 10 (V): H 7.945 7.945 7.835 0.110 RESID 11 (D): HA 4.707 4.707 4.552 0.155 RESID 11 (D): CA 52.954 52.954 54.211 -1.257 RESID 11 (D): CB 38.561 38.561 41.196 -2.635 RESID 11 (D): H 7.565 7.565 7.812 -0.247 RESID 12 (H): HA 5.195 5.195 5.068 0.127 RESID 12 (H): CA 54.239 54.239 54.228 0.011 RESID 12 (H): CB 28.650 28.650 29.254 -0.604 RESID 12 (H): H 7.908 7.908 7.576 0.332 RESID 13 (P): HA 4.513 4.513 4.707 -0.194 RESID 13 (P): CA 64.665 64.665 64.026 0.639 RESID 13 (P): CB 31.442 31.442 31.900 -0.458 RESID 14 (E): HA 4.343 4.343 4.160 0.183 RESID 14 (E): CA 57.340 57.340 58.536 -1.196 RESID 14 (E): CB 27.903 27.903 29.275 -1.372 RESID 14 (E): H 9.151 9.151 8.673 0.478 RESID 15 (I): HA 4.301 4.301 4.204 0.097 RESID 15 (I): CA 61.870 61.870 61.508 0.362 RESID 15 (I): CB 39.198 39.198 39.146 0.052 RESID 15 (I): H 7.596 7.596 7.677 -0.081 N HA C CA CB H RESID 3 (C): ----- 0.185 ----- -4.946 9.938 0.391 RESID 4 (S): ----- 0.003 ----- -0.797 -0.311 0.115 RESID 5 (H): ----- 0.284 ----- -1.327 -1.509 0.408 RESID 6 (P): ----- 0.202 ----- 0.196 0.133 ----- RESID 7 (A): ----- -0.082 ----- 0.020 -0.046 0.159 RESID 8 (C): ----- -0.186 ----- -3.277 14.738 -0.401 RESID 9 (N): ----- 0.040 ----- -3.068 0.781 0.079 RESID 10 (V): ----- 0.073 ----- -0.803 0.126 0.110 RESID 11 (D): ----- 0.155 ----- -1.257 -2.635 -0.247 RESID 12 (H): ----- 0.127 ----- 0.011 -0.604 0.332 RESID 13 (P): ----- -0.194 ----- 0.639 -0.458 ----- RESID 14 (E): ----- 0.183 ----- -1.196 -1.372 0.478 RESID 15 (I): ----- 0.097 ----- 0.362 0.052 -0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 14 Average Difference: -0.081 +/- 0.150 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: 2.101 ppm Count: 14 Average Difference: 1.335 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 6.412 ppm Count: 14 Average Difference: -2.468 +/- 6.141 ppm DATA CS_STAT_INFO HN RMS: 0.295 ppm Count: 12 Average Difference: -0.138 +/- 0.272 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.261 0.395 RESID 2 (C): CA 57.748 57.748 60.484 -2.736 RESID 2 (C): CB 41.793 41.793 26.191 15.602 RESID 2 (C): H 8.909 8.909 8.117 0.792 RESID 3 (C): HA 4.482 4.482 4.306 0.176 RESID 3 (C): CA 55.749 55.749 60.201 -4.452 RESID 3 (C): CB 36.486 36.486 27.090 9.396 RESID 3 (C): H 8.704 8.704 8.087 0.617 RESID 4 (S): HA 4.375 4.375 4.346 0.029 RESID 4 (S): CA 58.952 58.952 60.376 -1.424 RESID 4 (S): CB 62.726 62.726 63.162 -0.436 RESID 4 (S): H 7.916 7.916 7.639 0.277 RESID 5 (H): HA 5.222 5.222 4.841 0.381 RESID 5 (H): CA 52.322 52.322 53.959 -1.637 RESID 5 (H): CB 29.081 29.081 30.225 -1.144 RESID 5 (H): H 8.131 8.131 7.517 0.614 RESID 6 (P): HA 4.295 4.295 4.126 0.169 RESID 6 (P): CA 66.072 66.072 65.614 0.458 RESID 6 (P): CB 32.134 32.134 31.995 0.139 RESID 7 (A): HA 4.183 4.183 4.259 -0.076 RESID 7 (A): CA 54.158 54.158 54.457 -0.299 RESID 7 (A): CB 18.250 18.250 18.311 -0.061 RESID 7 (A): H 8.460 8.460 8.348 0.113 RESID 8 (C): HA 4.600 4.600 4.936 -0.336 RESID 8 (C): CA 55.872 55.872 59.194 -3.322 RESID 8 (C): CB 41.086 41.086 25.837 15.249 RESID 8 (C): H 7.571 7.571 8.012 -0.441 RESID 9 (N): HA 4.605 4.605 4.575 0.030 RESID 9 (N): CA 53.627 53.627 56.847 -3.220 RESID 9 (N): CB 39.242 39.242 38.675 0.567 RESID 9 (N): H 8.578 8.578 8.005 0.573 RESID 10 (V): HA 3.905 3.905 3.874 0.031 RESID 10 (V): CA 64.195 64.195 65.498 -1.303 RESID 10 (V): CB 31.926 31.926 31.746 0.180 RESID 10 (V): H 7.945 7.945 7.820 0.125 RESID 11 (D): HA 4.707 4.707 4.511 0.196 RESID 11 (D): CA 52.954 52.954 54.449 -1.495 RESID 11 (D): CB 38.561 38.561 40.755 -2.194 RESID 11 (D): H 7.565 7.565 8.047 -0.482 RESID 12 (H): HA 5.195 5.195 4.999 0.196 RESID 12 (H): CA 54.239 54.239 54.273 -0.034 RESID 12 (H): CB 28.650 28.650 30.270 -1.621 RESID 12 (H): H 7.908 7.908 7.732 0.176 RESID 13 (P): HA 4.513 4.513 4.623 -0.110 RESID 13 (P): CA 64.665 64.665 64.294 0.371 RESID 13 (P): CB 31.442 31.442 31.944 -0.502 RESID 14 (E): HA 4.343 4.343 4.262 0.081 RESID 14 (E): CA 57.340 57.340 57.751 -0.411 RESID 14 (E): CB 27.903 27.903 29.071 -1.168 RESID 14 (E): H 9.151 9.151 8.696 0.455 RESID 15 (I): HA 4.301 4.301 4.203 0.098 RESID 15 (I): CA 61.870 61.870 62.260 -0.390 RESID 15 (I): CB 39.198 39.198 39.920 -0.723 RESID 15 (I): H 7.596 7.596 7.547 0.049 N HA C CA CB H RESID 3 (C): ----- 0.176 ----- -4.452 9.396 0.617 RESID 4 (S): ----- 0.029 ----- -1.424 -0.436 0.277 RESID 5 (H): ----- 0.381 ----- -1.637 -1.144 0.614 RESID 6 (P): ----- 0.169 ----- 0.458 0.139 ----- RESID 7 (A): ----- -0.076 ----- -0.299 -0.061 0.113 RESID 8 (C): ----- -0.336 ----- -3.322 15.249 -0.441 RESID 9 (N): ----- 0.030 ----- -3.220 0.567 0.573 RESID 10 (V): ----- 0.031 ----- -1.303 0.180 0.125 RESID 11 (D): ----- 0.196 ----- -1.495 -2.194 -0.482 RESID 12 (H): ----- 0.196 ----- -0.034 -1.621 0.176 RESID 13 (P): ----- -0.110 ----- 0.371 -0.502 ----- RESID 14 (E): ----- 0.081 ----- -0.411 -1.168 0.455 RESID 15 (I): ----- 0.098 ----- -0.390 -0.723 0.049 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 14 Average Difference: -0.090 +/- 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: 2.037 ppm Count: 14 Average Difference: 1.421 +/- 1.515 ppm DATA CS_STAT_INFO CB RMS: 6.413 ppm Count: 14 Average Difference: -2.378 +/- 6.181 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 12 Average Difference: -0.239 +/- 0.404 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.314 0.342 RESID 2 (C): CA 57.748 57.748 60.745 -2.997 RESID 2 (C): CB 41.793 41.793 26.679 15.114 RESID 2 (C): H 8.909 8.909 8.821 0.088 RESID 3 (C): HA 4.482 4.482 4.305 0.177 RESID 3 (C): CA 55.749 55.749 60.952 -5.203 RESID 3 (C): CB 36.486 36.486 26.505 9.981 RESID 3 (C): H 8.704 8.704 8.455 0.249 RESID 4 (S): HA 4.375 4.375 4.472 -0.097 RESID 4 (S): CA 58.952 58.952 59.606 -0.654 RESID 4 (S): CB 62.726 62.726 62.929 -0.203 RESID 4 (S): H 7.916 7.916 7.896 0.020 RESID 5 (H): HA 5.222 5.222 4.932 0.290 RESID 5 (H): CA 52.322 52.322 53.602 -1.280 RESID 5 (H): CB 29.081 29.081 30.513 -1.432 RESID 5 (H): H 8.131 8.131 7.683 0.448 RESID 6 (P): HA 4.295 4.295 4.110 0.185 RESID 6 (P): CA 66.072 66.072 65.768 0.304 RESID 6 (P): CB 32.134 32.134 31.956 0.178 RESID 7 (A): HA 4.183 4.183 4.244 -0.061 RESID 7 (A): CA 54.158 54.158 54.287 -0.129 RESID 7 (A): CB 18.250 18.250 18.284 -0.034 RESID 7 (A): H 8.460 8.460 8.346 0.114 RESID 8 (C): HA 4.600 4.600 5.045 -0.445 RESID 8 (C): CA 55.872 55.872 58.723 -2.851 RESID 8 (C): CB 41.086 41.086 27.599 13.487 RESID 8 (C): H 7.571 7.571 8.045 -0.474 RESID 9 (N): HA 4.605 4.605 4.687 -0.082 RESID 9 (N): CA 53.627 53.627 55.758 -2.131 RESID 9 (N): CB 39.242 39.242 38.573 0.669 RESID 9 (N): H 8.578 8.578 8.149 0.429 RESID 10 (V): HA 3.905 3.905 3.879 0.026 RESID 10 (V): CA 64.195 64.195 65.037 -0.842 RESID 10 (V): CB 31.926 31.926 31.921 0.006 RESID 10 (V): H 7.945 7.945 8.081 -0.136 RESID 11 (D): HA 4.707 4.707 4.621 0.086 RESID 11 (D): CA 52.954 52.954 53.744 -0.790 RESID 11 (D): CB 38.561 38.561 41.453 -2.892 RESID 11 (D): H 7.565 7.565 7.730 -0.165 RESID 12 (H): HA 5.195 5.195 5.043 0.152 RESID 12 (H): CA 54.239 54.239 54.046 0.193 RESID 12 (H): CB 28.650 28.650 29.809 -1.159 RESID 12 (H): H 7.908 7.908 7.716 0.192 RESID 13 (P): HA 4.513 4.513 4.490 0.023 RESID 13 (P): CA 64.665 64.665 64.116 0.549 RESID 13 (P): CB 31.442 31.442 32.155 -0.713 RESID 14 (E): HA 4.343 4.343 4.178 0.165 RESID 14 (E): CA 57.340 57.340 58.182 -0.842 RESID 14 (E): CB 27.903 27.903 29.267 -1.364 RESID 14 (E): H 9.151 9.151 8.422 0.729 RESID 15 (I): HA 4.301 4.301 4.159 0.142 RESID 15 (I): CA 61.870 61.870 61.687 0.183 RESID 15 (I): CB 39.198 39.198 39.075 0.124 RESID 15 (I): H 7.596 7.596 7.550 0.046 N HA C CA CB H RESID 3 (C): ----- 0.177 ----- -5.203 9.981 0.249 RESID 4 (S): ----- -0.097 ----- -0.654 -0.203 0.020 RESID 5 (H): ----- 0.290 ----- -1.280 -1.432 0.448 RESID 6 (P): ----- 0.185 ----- 0.304 0.178 ----- RESID 7 (A): ----- -0.061 ----- -0.129 -0.034 0.114 RESID 8 (C): ----- -0.445 ----- -2.851 13.487 -0.474 RESID 9 (N): ----- -0.082 ----- -2.131 0.669 0.429 RESID 10 (V): ----- 0.026 ----- -0.842 0.006 -0.136 RESID 11 (D): ----- 0.086 ----- -0.790 -2.892 -0.165 RESID 12 (H): ----- 0.152 ----- 0.193 -1.159 0.192 RESID 13 (P): ----- 0.023 ----- 0.549 -0.713 ----- RESID 14 (E): ----- 0.165 ----- -0.842 -1.364 0.729 RESID 15 (I): ----- 0.142 ----- 0.183 0.124 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 14 Average Difference: -0.065 +/- 0.197 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: 1.951 ppm Count: 14 Average Difference: 1.178 +/- 1.615 ppm DATA CS_STAT_INFO CB RMS: 6.121 ppm Count: 14 Average Difference: -2.269 +/- 5.900 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 12 Average Difference: -0.128 +/- 0.318 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.213 0.443 RESID 2 (C): CA 57.748 57.748 60.796 -3.048 RESID 2 (C): CB 41.793 41.793 26.334 15.459 RESID 2 (C): H 8.909 8.909 8.617 0.292 RESID 3 (C): HA 4.482 4.482 4.311 0.171 RESID 3 (C): CA 55.749 55.749 60.819 -5.070 RESID 3 (C): CB 36.486 36.486 26.489 9.997 RESID 3 (C): H 8.704 8.704 8.321 0.383 RESID 4 (S): HA 4.375 4.375 4.461 -0.086 RESID 4 (S): CA 58.952 58.952 59.711 -0.759 RESID 4 (S): CB 62.726 62.726 63.321 -0.595 RESID 4 (S): H 7.916 7.916 7.870 0.046 RESID 5 (H): HA 5.222 5.222 4.901 0.321 RESID 5 (H): CA 52.322 52.322 53.628 -1.306 RESID 5 (H): CB 29.081 29.081 30.379 -1.298 RESID 5 (H): H 8.131 8.131 7.651 0.480 RESID 6 (P): HA 4.295 4.295 4.096 0.199 RESID 6 (P): CA 66.072 66.072 65.865 0.206 RESID 6 (P): CB 32.134 32.134 31.944 0.190 RESID 7 (A): HA 4.183 4.183 4.256 -0.073 RESID 7 (A): CA 54.158 54.158 54.457 -0.299 RESID 7 (A): CB 18.250 18.250 18.367 -0.117 RESID 7 (A): H 8.460 8.460 8.308 0.152 RESID 8 (C): HA 4.600 4.600 4.956 -0.356 RESID 8 (C): CA 55.872 55.872 59.348 -3.476 RESID 8 (C): CB 41.086 41.086 26.217 14.869 RESID 8 (C): H 7.571 7.571 7.923 -0.352 RESID 9 (N): HA 4.605 4.605 4.548 0.057 RESID 9 (N): CA 53.627 53.627 56.656 -3.029 RESID 9 (N): CB 39.242 39.242 38.571 0.672 RESID 9 (N): H 8.578 8.578 8.360 0.218 RESID 10 (V): HA 3.905 3.905 3.842 0.063 RESID 10 (V): CA 64.195 64.195 65.650 -1.455 RESID 10 (V): CB 31.926 31.926 31.172 0.753 RESID 10 (V): H 7.945 7.945 7.694 0.251 RESID 11 (D): HA 4.707 4.707 4.498 0.209 RESID 11 (D): CA 52.954 52.954 54.614 -1.660 RESID 11 (D): CB 38.561 38.561 41.004 -2.443 RESID 11 (D): H 7.565 7.565 8.085 -0.520 RESID 12 (H): HA 5.195 5.195 5.008 0.187 RESID 12 (H): CA 54.239 54.239 54.260 -0.021 RESID 12 (H): CB 28.650 28.650 30.149 -1.499 RESID 12 (H): H 7.908 7.908 7.530 0.378 RESID 13 (P): HA 4.513 4.513 4.383 0.130 RESID 13 (P): CA 64.665 64.665 64.501 0.164 RESID 13 (P): CB 31.442 31.442 32.108 -0.666 RESID 14 (E): HA 4.343 4.343 4.173 0.170 RESID 14 (E): CA 57.340 57.340 57.825 -0.485 RESID 14 (E): CB 27.903 27.903 28.969 -1.066 RESID 14 (E): H 9.151 9.151 8.536 0.615 RESID 15 (I): HA 4.301 4.301 4.116 0.185 RESID 15 (I): CA 61.870 61.870 62.401 -0.531 RESID 15 (I): CB 39.198 39.198 39.585 -0.387 RESID 15 (I): H 7.596 7.596 7.509 0.087 N HA C CA CB H RESID 3 (C): ----- 0.171 ----- -5.070 9.997 0.383 RESID 4 (S): ----- -0.086 ----- -0.759 -0.595 0.046 RESID 5 (H): ----- 0.321 ----- -1.306 -1.298 0.480 RESID 6 (P): ----- 0.199 ----- 0.206 0.190 ----- RESID 7 (A): ----- -0.073 ----- -0.299 -0.117 0.152 RESID 8 (C): ----- -0.356 ----- -3.476 14.869 -0.352 RESID 9 (N): ----- 0.057 ----- -3.029 0.672 0.218 RESID 10 (V): ----- 0.063 ----- -1.455 0.753 0.251 RESID 11 (D): ----- 0.209 ----- -1.660 -2.443 -0.520 RESID 12 (H): ----- 0.187 ----- -0.021 -1.499 0.378 RESID 13 (P): ----- 0.130 ----- 0.164 -0.666 ----- RESID 14 (E): ----- 0.170 ----- -0.485 -1.066 0.615 RESID 15 (I): ----- 0.185 ----- -0.531 -0.387 0.087 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: 14 Average Difference: -0.116 +/- 0.193 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: 2.139 ppm Count: 14 Average Difference: 1.483 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 6.398 ppm Count: 14 Average Difference: -2.419 +/- 6.146 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 12 Average Difference: -0.169 +/- 0.327 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.203 0.453 RESID 2 (C): CA 57.748 57.748 61.593 -3.845 RESID 2 (C): CB 41.793 41.793 26.303 15.490 RESID 2 (C): H 8.909 8.909 8.141 0.768 RESID 3 (C): HA 4.482 4.482 4.311 0.171 RESID 3 (C): CA 55.749 55.749 60.544 -4.795 RESID 3 (C): CB 36.486 36.486 26.469 10.017 RESID 3 (C): H 8.704 8.704 8.293 0.411 RESID 4 (S): HA 4.375 4.375 4.397 -0.022 RESID 4 (S): CA 58.952 58.952 59.831 -0.879 RESID 4 (S): CB 62.726 62.726 63.042 -0.316 RESID 4 (S): H 7.916 7.916 7.768 0.148 RESID 5 (H): HA 5.222 5.222 4.894 0.328 RESID 5 (H): CA 52.322 52.322 53.681 -1.359 RESID 5 (H): CB 29.081 29.081 31.059 -1.978 RESID 5 (H): H 8.131 8.131 7.716 0.415 RESID 6 (P): HA 4.295 4.295 4.187 0.108 RESID 6 (P): CA 66.072 66.072 65.329 0.743 RESID 6 (P): CB 32.134 32.134 31.955 0.179 RESID 7 (A): HA 4.183 4.183 4.182 0.001 RESID 7 (A): CA 54.158 54.158 54.627 -0.469 RESID 7 (A): CB 18.250 18.250 18.144 0.106 RESID 7 (A): H 8.460 8.460 8.468 -0.008 RESID 8 (C): HA 4.600 4.600 4.994 -0.394 RESID 8 (C): CA 55.872 55.872 59.409 -3.537 RESID 8 (C): CB 41.086 41.086 25.658 15.428 RESID 8 (C): H 7.571 7.571 8.289 -0.718 RESID 9 (N): HA 4.605 4.605 4.503 0.102 RESID 9 (N): CA 53.627 53.627 56.561 -2.934 RESID 9 (N): CB 39.242 39.242 38.749 0.493 RESID 9 (N): H 8.578 8.578 8.102 0.476 RESID 10 (V): HA 3.905 3.905 3.879 0.026 RESID 10 (V): CA 64.195 64.195 65.172 -0.977 RESID 10 (V): CB 31.926 31.926 31.348 0.578 RESID 10 (V): H 7.945 7.945 7.569 0.376 RESID 11 (D): HA 4.707 4.707 4.520 0.187 RESID 11 (D): CA 52.954 52.954 54.044 -1.090 RESID 11 (D): CB 38.561 38.561 40.749 -2.188 RESID 11 (D): H 7.565 7.565 7.965 -0.400 RESID 12 (H): HA 5.195 5.195 4.999 0.196 RESID 12 (H): CA 54.239 54.239 54.397 -0.158 RESID 12 (H): CB 28.650 28.650 30.305 -1.655 RESID 12 (H): H 7.908 7.908 7.444 0.464 RESID 13 (P): HA 4.513 4.513 4.296 0.217 RESID 13 (P): CA 64.665 64.665 64.878 -0.213 RESID 13 (P): CB 31.442 31.442 31.843 -0.401 RESID 14 (E): HA 4.343 4.343 4.206 0.137 RESID 14 (E): CA 57.340 57.340 58.221 -0.881 RESID 14 (E): CB 27.903 27.903 29.187 -1.284 RESID 14 (E): H 9.151 9.151 8.745 0.406 RESID 15 (I): HA 4.301 4.301 4.253 0.048 RESID 15 (I): CA 61.870 61.870 61.527 0.343 RESID 15 (I): CB 39.198 39.198 39.787 -0.589 RESID 15 (I): H 7.596 7.596 7.612 -0.016 N HA C CA CB H RESID 3 (C): ----- 0.171 ----- -4.795 10.017 0.411 RESID 4 (S): ----- -0.022 ----- -0.879 -0.316 0.148 RESID 5 (H): ----- 0.328 ----- -1.359 -1.978 0.415 RESID 6 (P): ----- 0.108 ----- 0.743 0.179 ----- RESID 7 (A): ----- 0.001 ----- -0.469 0.106 -0.008 RESID 8 (C): ----- -0.394 ----- -3.537 15.428 -0.718 RESID 9 (N): ----- 0.102 ----- -2.934 0.493 0.476 RESID 10 (V): ----- 0.026 ----- -0.977 0.578 0.376 RESID 11 (D): ----- 0.187 ----- -1.090 -2.188 -0.400 RESID 12 (H): ----- 0.196 ----- -0.158 -1.655 0.464 RESID 13 (P): ----- 0.217 ----- -0.213 -0.401 ----- RESID 14 (E): ----- 0.137 ----- -0.881 -1.284 0.406 RESID 15 (I): ----- 0.048 ----- 0.343 -0.589 -0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 14 Average Difference: -0.111 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.161 ppm Count: 14 Average Difference: 1.432 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 6.506 ppm Count: 14 Average Difference: -2.420 +/- 6.267 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 12 Average Difference: -0.193 +/- 0.419 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.232 0.424 RESID 2 (C): CA 57.748 57.748 61.066 -3.318 RESID 2 (C): CB 41.793 41.793 25.552 16.241 RESID 2 (C): H 8.909 8.909 8.464 0.445 RESID 3 (C): HA 4.482 4.482 4.273 0.209 RESID 3 (C): CA 55.749 55.749 60.968 -5.220 RESID 3 (C): CB 36.486 36.486 26.633 9.853 RESID 3 (C): H 8.704 8.704 8.218 0.486 RESID 4 (S): HA 4.375 4.375 4.409 -0.034 RESID 4 (S): CA 58.952 58.952 59.178 -0.226 RESID 4 (S): CB 62.726 62.726 63.081 -0.355 RESID 4 (S): H 7.916 7.916 7.857 0.059 RESID 5 (H): HA 5.222 5.222 4.971 0.251 RESID 5 (H): CA 52.322 52.322 53.964 -1.642 RESID 5 (H): CB 29.081 29.081 30.744 -1.663 RESID 5 (H): H 8.131 8.131 7.717 0.414 RESID 6 (P): HA 4.295 4.295 4.096 0.199 RESID 6 (P): CA 66.072 66.072 65.825 0.247 RESID 6 (P): CB 32.134 32.134 32.008 0.126 RESID 7 (A): HA 4.183 4.183 4.199 -0.016 RESID 7 (A): CA 54.158 54.158 54.718 -0.560 RESID 7 (A): CB 18.250 18.250 18.292 -0.042 RESID 7 (A): H 8.460 8.460 8.352 0.108 RESID 8 (C): HA 4.600 4.600 4.966 -0.366 RESID 8 (C): CA 55.872 55.872 59.309 -3.437 RESID 8 (C): CB 41.086 41.086 26.151 14.934 RESID 8 (C): H 7.571 7.571 7.942 -0.371 RESID 9 (N): HA 4.605 4.605 4.578 0.027 RESID 9 (N): CA 53.627 53.627 56.525 -2.898 RESID 9 (N): CB 39.242 39.242 38.561 0.681 RESID 9 (N): H 8.578 8.578 8.247 0.331 RESID 10 (V): HA 3.905 3.905 3.796 0.109 RESID 10 (V): CA 64.195 64.195 65.835 -1.640 RESID 10 (V): CB 31.926 31.926 31.255 0.671 RESID 10 (V): H 7.945 7.945 7.630 0.315 RESID 11 (D): HA 4.707 4.707 4.455 0.252 RESID 11 (D): CA 52.954 52.954 54.349 -1.395 RESID 11 (D): CB 38.561 38.561 40.948 -2.387 RESID 11 (D): H 7.565 7.565 7.942 -0.377 RESID 12 (H): HA 5.195 5.195 5.197 -0.002 RESID 12 (H): CA 54.239 54.239 54.209 0.030 RESID 12 (H): CB 28.650 28.650 29.291 -0.641 RESID 12 (H): H 7.908 7.908 7.339 0.569 RESID 13 (P): HA 4.513 4.513 4.311 0.202 RESID 13 (P): CA 64.665 64.665 65.010 -0.345 RESID 13 (P): CB 31.442 31.442 31.915 -0.473 RESID 14 (E): HA 4.343 4.343 4.256 0.087 RESID 14 (E): CA 57.340 57.340 57.276 0.064 RESID 14 (E): CB 27.903 27.903 28.703 -0.800 RESID 14 (E): H 9.151 9.151 8.572 0.579 RESID 15 (I): HA 4.301 4.301 4.102 0.199 RESID 15 (I): CA 61.870 61.870 61.772 0.098 RESID 15 (I): CB 39.198 39.198 38.312 0.886 RESID 15 (I): H 7.596 7.596 7.509 0.087 N HA C CA CB H RESID 3 (C): ----- 0.209 ----- -5.220 9.853 0.486 RESID 4 (S): ----- -0.034 ----- -0.226 -0.355 0.059 RESID 5 (H): ----- 0.251 ----- -1.642 -1.663 0.414 RESID 6 (P): ----- 0.199 ----- 0.247 0.126 ----- RESID 7 (A): ----- -0.016 ----- -0.560 -0.042 0.108 RESID 8 (C): ----- -0.366 ----- -3.437 14.934 -0.371 RESID 9 (N): ----- 0.027 ----- -2.898 0.681 0.331 RESID 10 (V): ----- 0.109 ----- -1.640 0.671 0.315 RESID 11 (D): ----- 0.252 ----- -1.395 -2.387 -0.377 RESID 12 (H): ----- -0.002 ----- 0.030 -0.641 0.569 RESID 13 (P): ----- 0.202 ----- -0.345 -0.473 ----- RESID 14 (E): ----- 0.087 ----- 0.064 -0.800 0.579 RESID 15 (I): ----- 0.199 ----- 0.098 0.886 0.087 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 14 Average Difference: -0.110 +/- 0.187 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: 2.177 ppm Count: 14 Average Difference: 1.446 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 6.522 ppm Count: 14 Average Difference: -2.645 +/- 6.186 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 12 Average Difference: -0.220 +/- 0.329 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.413 0.243 RESID 2 (C): CA 57.748 57.748 60.116 -2.368 RESID 2 (C): CB 41.793 41.793 26.320 15.473 RESID 2 (C): H 8.909 8.909 8.636 0.273 RESID 3 (C): HA 4.482 4.482 4.492 -0.010 RESID 3 (C): CA 55.749 55.749 60.424 -4.675 RESID 3 (C): CB 36.486 36.486 26.629 9.857 RESID 3 (C): H 8.704 8.704 8.204 0.500 RESID 4 (S): HA 4.375 4.375 4.511 -0.136 RESID 4 (S): CA 58.952 58.952 58.679 0.273 RESID 4 (S): CB 62.726 62.726 62.875 -0.149 RESID 4 (S): H 7.916 7.916 7.615 0.301 RESID 5 (H): HA 5.222 5.222 4.911 0.311 RESID 5 (H): CA 52.322 52.322 52.846 -0.524 RESID 5 (H): CB 29.081 29.081 30.117 -1.036 RESID 5 (H): H 8.131 8.131 7.662 0.469 RESID 6 (P): HA 4.295 4.295 4.182 0.113 RESID 6 (P): CA 66.072 66.072 66.050 0.022 RESID 6 (P): CB 32.134 32.134 31.941 0.193 RESID 7 (A): HA 4.183 4.183 4.337 -0.154 RESID 7 (A): CA 54.158 54.158 54.205 -0.047 RESID 7 (A): CB 18.250 18.250 18.130 0.120 RESID 7 (A): H 8.460 8.460 8.448 0.012 RESID 8 (C): HA 4.600 4.600 4.816 -0.216 RESID 8 (C): CA 55.872 55.872 59.333 -3.461 RESID 8 (C): CB 41.086 41.086 27.532 13.554 RESID 8 (C): H 7.571 7.571 7.930 -0.359 RESID 9 (N): HA 4.605 4.605 4.840 -0.235 RESID 9 (N): CA 53.627 53.627 55.310 -1.683 RESID 9 (N): CB 39.242 39.242 38.528 0.714 RESID 9 (N): H 8.578 8.578 8.314 0.264 RESID 10 (V): HA 3.905 3.905 3.901 0.004 RESID 10 (V): CA 64.195 64.195 65.203 -1.008 RESID 10 (V): CB 31.926 31.926 32.267 -0.341 RESID 10 (V): H 7.945 7.945 7.855 0.090 RESID 11 (D): HA 4.707 4.707 4.669 0.038 RESID 11 (D): CA 52.954 52.954 54.061 -1.107 RESID 11 (D): CB 38.561 38.561 40.665 -2.104 RESID 11 (D): H 7.565 7.565 7.845 -0.280 RESID 12 (H): HA 5.195 5.195 4.908 0.287 RESID 12 (H): CA 54.239 54.239 53.781 0.458 RESID 12 (H): CB 28.650 28.650 29.446 -0.796 RESID 12 (H): H 7.908 7.908 8.116 -0.208 RESID 13 (P): HA 4.513 4.513 4.361 0.152 RESID 13 (P): CA 64.665 64.665 64.549 0.116 RESID 13 (P): CB 31.442 31.442 32.005 -0.563 RESID 14 (E): HA 4.343 4.343 4.275 0.068 RESID 14 (E): CA 57.340 57.340 56.645 0.695 RESID 14 (E): CB 27.903 27.903 28.953 -1.050 RESID 14 (E): H 9.151 9.151 8.547 0.604 RESID 15 (I): HA 4.301 4.301 4.246 0.055 RESID 15 (I): CA 61.870 61.870 61.733 0.137 RESID 15 (I): CB 39.198 39.198 39.115 0.083 RESID 15 (I): H 7.596 7.596 7.582 0.014 N HA C CA CB H RESID 3 (C): ----- -0.010 ----- -4.675 9.857 0.500 RESID 4 (S): ----- -0.136 ----- 0.273 -0.149 0.301 RESID 5 (H): ----- 0.311 ----- -0.524 -1.036 0.469 RESID 6 (P): ----- 0.113 ----- 0.022 0.193 ----- RESID 7 (A): ----- -0.154 ----- -0.047 0.120 0.012 RESID 8 (C): ----- -0.216 ----- -3.461 13.554 -0.359 RESID 9 (N): ----- -0.235 ----- -1.683 0.714 0.264 RESID 10 (V): ----- 0.004 ----- -1.008 -0.341 0.090 RESID 11 (D): ----- 0.038 ----- -1.107 -2.104 -0.280 RESID 12 (H): ----- 0.287 ----- 0.458 -0.796 -0.208 RESID 13 (P): ----- 0.152 ----- 0.116 -0.563 ----- RESID 14 (E): ----- 0.068 ----- 0.695 -1.050 0.604 RESID 15 (I): ----- 0.055 ----- 0.137 0.083 0.014 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: 14 Average Difference: -0.037 +/- 0.177 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: 1.805 ppm Count: 14 Average Difference: 0.941 +/- 1.598 ppm DATA CS_STAT_INFO CB RMS: 6.145 ppm Count: 14 Average Difference: -2.425 +/- 5.859 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 12 Average Difference: -0.140 +/- 0.315 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.332 0.324 RESID 2 (C): CA 57.748 57.748 60.736 -2.988 RESID 2 (C): CB 41.793 41.793 26.596 15.197 RESID 2 (C): H 8.909 8.909 8.508 0.401 RESID 3 (C): HA 4.482 4.482 4.425 0.057 RESID 3 (C): CA 55.749 55.749 60.447 -4.698 RESID 3 (C): CB 36.486 36.486 26.580 9.906 RESID 3 (C): H 8.704 8.704 8.242 0.462 RESID 4 (S): HA 4.375 4.375 4.383 -0.008 RESID 4 (S): CA 58.952 58.952 59.935 -0.983 RESID 4 (S): CB 62.726 62.726 62.883 -0.157 RESID 4 (S): H 7.916 7.916 7.919 -0.003 RESID 5 (H): HA 5.222 5.222 4.885 0.337 RESID 5 (H): CA 52.322 52.322 53.421 -1.099 RESID 5 (H): CB 29.081 29.081 31.843 -2.762 RESID 5 (H): H 8.131 8.131 7.485 0.646 RESID 6 (P): HA 4.295 4.295 4.355 -0.060 RESID 6 (P): CA 66.072 66.072 64.935 1.137 RESID 6 (P): CB 32.134 32.134 32.319 -0.185 RESID 7 (A): HA 4.183 4.183 4.207 -0.024 RESID 7 (A): CA 54.158 54.158 54.576 -0.418 RESID 7 (A): CB 18.250 18.250 18.219 0.031 RESID 7 (A): H 8.460 8.460 8.509 -0.049 RESID 8 (C): HA 4.600 4.600 5.016 -0.416 RESID 8 (C): CA 55.872 55.872 58.227 -2.355 RESID 8 (C): CB 41.086 41.086 25.169 15.917 RESID 8 (C): H 7.571 7.571 8.499 -0.928 RESID 9 (N): HA 4.605 4.605 4.670 -0.065 RESID 9 (N): CA 53.627 53.627 56.370 -2.743 RESID 9 (N): CB 39.242 39.242 38.933 0.309 RESID 9 (N): H 8.578 8.578 7.607 0.971 RESID 10 (V): HA 3.905 3.905 3.997 -0.092 RESID 10 (V): CA 64.195 64.195 64.809 -0.614 RESID 10 (V): CB 31.926 31.926 31.747 0.179 RESID 10 (V): H 7.945 7.945 7.773 0.172 RESID 11 (D): HA 4.707 4.707 4.543 0.164 RESID 11 (D): CA 52.954 52.954 54.465 -1.512 RESID 11 (D): CB 38.561 38.561 40.854 -2.293 RESID 11 (D): H 7.565 7.565 8.423 -0.858 RESID 12 (H): HA 5.195 5.195 5.011 0.184 RESID 12 (H): CA 54.239 54.239 54.155 0.084 RESID 12 (H): CB 28.650 28.650 30.031 -1.381 RESID 12 (H): H 7.908 7.908 7.376 0.532 RESID 13 (P): HA 4.513 4.513 4.400 0.113 RESID 13 (P): CA 64.665 64.665 64.711 -0.046 RESID 13 (P): CB 31.442 31.442 32.010 -0.568 RESID 14 (E): HA 4.343 4.343 4.199 0.144 RESID 14 (E): CA 57.340 57.340 57.736 -0.396 RESID 14 (E): CB 27.903 27.903 29.099 -1.196 RESID 14 (E): H 9.151 9.151 8.456 0.695 RESID 15 (I): HA 4.301 4.301 4.214 0.087 RESID 15 (I): CA 61.870 61.870 61.687 0.183 RESID 15 (I): CB 39.198 39.198 39.337 -0.139 RESID 15 (I): H 7.596 7.596 7.521 0.075 N HA C CA CB H RESID 3 (C): ----- 0.057 ----- -4.698 9.906 0.462 RESID 4 (S): ----- -0.008 ----- -0.983 -0.157 -0.003 RESID 5 (H): ----- 0.337 ----- -1.099 -2.762 0.646 RESID 6 (P): ----- -0.060 ----- 1.137 -0.185 ----- RESID 7 (A): ----- -0.024 ----- -0.418 0.031 -0.049 RESID 8 (C): ----- -0.416 ----- -2.355 15.917 -0.928 RESID 9 (N): ----- -0.065 ----- -2.743 0.309 0.971 RESID 10 (V): ----- -0.092 ----- -0.614 0.179 0.172 RESID 11 (D): ----- 0.164 ----- -1.512 -2.293 -0.858 RESID 12 (H): ----- 0.184 ----- 0.084 -1.381 0.532 RESID 13 (P): ----- 0.113 ----- -0.046 -0.568 ----- RESID 14 (E): ----- 0.144 ----- -0.396 -1.196 0.695 RESID 15 (I): ----- 0.087 ----- 0.183 -0.139 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: 0.192 ppm Count: 14 Average Difference: -0.053 +/- 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: 1.901 ppm Count: 14 Average Difference: 1.175 +/- 1.550 ppm DATA CS_STAT_INFO CB RMS: 6.542 ppm Count: 14 Average Difference: -2.347 +/- 6.337 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 12 Average Difference: -0.176 +/- 0.585 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.543 0.113 RESID 2 (C): CA 57.748 57.748 60.267 -2.519 RESID 2 (C): CB 41.793 41.793 25.788 16.005 RESID 2 (C): H 8.909 8.909 8.303 0.606 RESID 3 (C): HA 4.482 4.482 4.288 0.194 RESID 3 (C): CA 55.749 55.749 59.980 -4.231 RESID 3 (C): CB 36.486 36.486 26.944 9.542 RESID 3 (C): H 8.704 8.704 7.954 0.750 RESID 4 (S): HA 4.375 4.375 4.245 0.130 RESID 4 (S): CA 58.952 58.952 60.369 -1.417 RESID 4 (S): CB 62.726 62.726 62.947 -0.221 RESID 4 (S): H 7.916 7.916 7.482 0.434 RESID 5 (H): HA 5.222 5.222 4.827 0.395 RESID 5 (H): CA 52.322 52.322 53.160 -0.838 RESID 5 (H): CB 29.081 29.081 29.976 -0.895 RESID 5 (H): H 8.131 8.131 7.291 0.840 RESID 6 (P): HA 4.295 4.295 4.169 0.126 RESID 6 (P): CA 66.072 66.072 65.893 0.179 RESID 6 (P): CB 32.134 32.134 31.948 0.186 RESID 7 (A): HA 4.183 4.183 4.270 -0.087 RESID 7 (A): CA 54.158 54.158 54.443 -0.285 RESID 7 (A): CB 18.250 18.250 18.177 0.073 RESID 7 (A): H 8.460 8.460 8.353 0.107 RESID 8 (C): HA 4.600 4.600 4.866 -0.266 RESID 8 (C): CA 55.872 55.872 59.112 -3.240 RESID 8 (C): CB 41.086 41.086 26.207 14.879 RESID 8 (C): H 7.571 7.571 7.975 -0.404 RESID 9 (N): HA 4.605 4.605 4.483 0.122 RESID 9 (N): CA 53.627 53.627 56.939 -3.312 RESID 9 (N): CB 39.242 39.242 38.415 0.827 RESID 9 (N): H 8.578 8.578 8.221 0.357 RESID 10 (V): HA 3.905 3.905 3.836 0.069 RESID 10 (V): CA 64.195 64.195 65.384 -1.189 RESID 10 (V): CB 31.926 31.926 31.831 0.096 RESID 10 (V): H 7.945 7.945 7.881 0.064 RESID 11 (D): HA 4.707 4.707 4.513 0.194 RESID 11 (D): CA 52.954 52.954 53.995 -1.041 RESID 11 (D): CB 38.561 38.561 40.690 -2.128 RESID 11 (D): H 7.565 7.565 7.753 -0.188 RESID 12 (H): HA 5.195 5.195 4.991 0.204 RESID 12 (H): CA 54.239 54.239 54.159 0.080 RESID 12 (H): CB 28.650 28.650 30.353 -1.703 RESID 12 (H): H 7.908 7.908 7.605 0.303 RESID 13 (P): HA 4.513 4.513 4.376 0.137 RESID 13 (P): CA 64.665 64.665 64.864 -0.199 RESID 13 (P): CB 31.442 31.442 31.829 -0.387 RESID 14 (E): HA 4.343 4.343 4.252 0.091 RESID 14 (E): CA 57.340 57.340 57.741 -0.401 RESID 14 (E): CB 27.903 27.903 29.173 -1.270 RESID 14 (E): H 9.151 9.151 8.764 0.387 RESID 15 (I): HA 4.301 4.301 4.251 0.050 RESID 15 (I): CA 61.870 61.870 61.627 0.243 RESID 15 (I): CB 39.198 39.198 39.500 -0.302 RESID 15 (I): H 7.596 7.596 7.553 0.043 N HA C CA CB H RESID 3 (C): ----- 0.194 ----- -4.231 9.542 0.750 RESID 4 (S): ----- 0.130 ----- -1.417 -0.221 0.434 RESID 5 (H): ----- 0.395 ----- -0.838 -0.895 0.840 RESID 6 (P): ----- 0.126 ----- 0.179 0.186 ----- RESID 7 (A): ----- -0.087 ----- -0.285 0.073 0.107 RESID 8 (C): ----- -0.266 ----- -3.240 14.879 -0.404 RESID 9 (N): ----- 0.122 ----- -3.312 0.827 0.357 RESID 10 (V): ----- 0.069 ----- -1.189 0.096 0.064 RESID 11 (D): ----- 0.194 ----- -1.041 -2.128 -0.188 RESID 12 (H): ----- 0.204 ----- 0.080 -1.703 0.303 RESID 13 (P): ----- 0.137 ----- -0.199 -0.387 ----- RESID 14 (E): ----- 0.091 ----- -0.401 -1.270 0.387 RESID 15 (I): ----- 0.050 ----- 0.243 -0.302 0.043 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 14 Average Difference: -0.105 +/- 0.150 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: 1.914 ppm Count: 14 Average Difference: 1.298 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 6.434 ppm Count: 14 Average Difference: -2.479 +/- 6.161 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 12 Average Difference: -0.275 +/- 0.369 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.311 0.345 RESID 2 (C): CA 57.748 57.748 60.663 -2.915 RESID 2 (C): CB 41.793 41.793 25.976 15.817 RESID 2 (C): H 8.909 8.909 8.779 0.130 RESID 3 (C): HA 4.482 4.482 4.261 0.221 RESID 3 (C): CA 55.749 55.749 60.769 -5.020 RESID 3 (C): CB 36.486 36.486 26.757 9.729 RESID 3 (C): H 8.704 8.704 8.333 0.371 RESID 4 (S): HA 4.375 4.375 4.550 -0.175 RESID 4 (S): CA 58.952 58.952 59.153 -0.201 RESID 4 (S): CB 62.726 62.726 62.730 -0.004 RESID 4 (S): H 7.916 7.916 7.960 -0.044 RESID 5 (H): HA 5.222 5.222 4.901 0.321 RESID 5 (H): CA 52.322 52.322 53.796 -1.474 RESID 5 (H): CB 29.081 29.081 31.067 -1.986 RESID 5 (H): H 8.131 8.131 7.612 0.519 RESID 6 (P): HA 4.295 4.295 4.105 0.190 RESID 6 (P): CA 66.072 66.072 65.775 0.297 RESID 6 (P): CB 32.134 32.134 32.002 0.133 RESID 7 (A): HA 4.183 4.183 4.184 -0.001 RESID 7 (A): CA 54.158 54.158 54.706 -0.548 RESID 7 (A): CB 18.250 18.250 18.260 -0.010 RESID 7 (A): H 8.460 8.460 8.398 0.062 RESID 8 (C): HA 4.600 4.600 4.559 0.041 RESID 8 (C): CA 55.872 55.872 59.757 -3.885 RESID 8 (C): CB 41.086 41.086 26.219 14.867 RESID 8 (C): H 7.571 7.571 7.859 -0.288 RESID 9 (N): HA 4.605 4.605 4.727 -0.122 RESID 9 (N): CA 53.627 53.627 55.685 -2.058 RESID 9 (N): CB 39.242 39.242 38.794 0.448 RESID 9 (N): H 8.578 8.578 7.945 0.633 RESID 10 (V): HA 3.905 3.905 3.833 0.072 RESID 10 (V): CA 64.195 64.195 65.505 -1.310 RESID 10 (V): CB 31.926 31.926 31.654 0.272 RESID 10 (V): H 7.945 7.945 8.332 -0.387 RESID 11 (D): HA 4.707 4.707 4.585 0.122 RESID 11 (D): CA 52.954 52.954 54.062 -1.109 RESID 11 (D): CB 38.561 38.561 41.428 -2.867 RESID 11 (D): H 7.565 7.565 8.172 -0.607 RESID 12 (H): HA 5.195 5.195 5.050 0.145 RESID 12 (H): CA 54.239 54.239 53.099 1.140 RESID 12 (H): CB 28.650 28.650 29.674 -1.024 RESID 12 (H): H 7.908 7.908 7.720 0.188 RESID 13 (P): HA 4.513 4.513 4.448 0.065 RESID 13 (P): CA 64.665 64.665 64.578 0.087 RESID 13 (P): CB 31.442 31.442 32.089 -0.647 RESID 14 (E): HA 4.343 4.343 4.176 0.167 RESID 14 (E): CA 57.340 57.340 58.236 -0.896 RESID 14 (E): CB 27.903 27.903 29.009 -1.105 RESID 14 (E): H 9.151 9.151 8.538 0.613 RESID 15 (I): HA 4.301 4.301 4.124 0.177 RESID 15 (I): CA 61.870 61.870 61.601 0.269 RESID 15 (I): CB 39.198 39.198 39.245 -0.047 RESID 15 (I): H 7.596 7.596 7.505 0.091 N HA C CA CB H RESID 3 (C): ----- 0.221 ----- -5.020 9.729 0.371 RESID 4 (S): ----- -0.175 ----- -0.201 -0.004 -0.044 RESID 5 (H): ----- 0.321 ----- -1.474 -1.986 0.519 RESID 6 (P): ----- 0.190 ----- 0.297 0.133 ----- RESID 7 (A): ----- -0.001 ----- -0.548 -0.010 0.062 RESID 8 (C): ----- 0.041 ----- -3.885 14.867 -0.288 RESID 9 (N): ----- -0.122 ----- -2.058 0.448 0.633 RESID 10 (V): ----- 0.072 ----- -1.310 0.272 -0.387 RESID 11 (D): ----- 0.122 ----- -1.109 -2.867 -0.607 RESID 12 (H): ----- 0.145 ----- 1.140 -1.024 0.188 RESID 13 (P): ----- 0.065 ----- 0.087 -0.647 ----- RESID 14 (E): ----- 0.167 ----- -0.896 -1.105 0.613 RESID 15 (I): ----- 0.177 ----- 0.269 -0.047 0.091 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 14 Average Difference: -0.112 +/- 0.148 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: 2.083 ppm Count: 14 Average Difference: 1.259 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 6.442 ppm Count: 14 Average Difference: -2.398 +/- 6.205 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 12 Average Difference: -0.107 +/- 0.395 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.347 0.309 RESID 2 (C): CA 57.748 57.748 60.981 -3.233 RESID 2 (C): CB 41.793 41.793 25.737 16.056 RESID 2 (C): H 8.909 8.909 8.491 0.418 RESID 3 (C): HA 4.482 4.482 4.288 0.194 RESID 3 (C): CA 55.749 55.749 60.644 -4.895 RESID 3 (C): CB 36.486 36.486 26.790 9.696 RESID 3 (C): H 8.704 8.704 8.208 0.496 RESID 4 (S): HA 4.375 4.375 4.422 -0.047 RESID 4 (S): CA 58.952 58.952 59.337 -0.385 RESID 4 (S): CB 62.726 62.726 63.080 -0.354 RESID 4 (S): H 7.916 7.916 7.811 0.105 RESID 5 (H): HA 5.222 5.222 4.902 0.320 RESID 5 (H): CA 52.322 52.322 53.845 -1.523 RESID 5 (H): CB 29.081 29.081 30.983 -1.902 RESID 5 (H): H 8.131 8.131 7.640 0.491 RESID 6 (P): HA 4.295 4.295 4.114 0.181 RESID 6 (P): CA 66.072 66.072 65.842 0.230 RESID 6 (P): CB 32.134 32.134 32.048 0.086 RESID 7 (A): HA 4.183 4.183 4.172 0.011 RESID 7 (A): CA 54.158 54.158 54.770 -0.612 RESID 7 (A): CB 18.250 18.250 18.139 0.111 RESID 7 (A): H 8.460 8.460 8.443 0.017 RESID 8 (C): HA 4.600 4.600 5.067 -0.467 RESID 8 (C): CA 55.872 55.872 59.591 -3.719 RESID 8 (C): CB 41.086 41.086 25.920 15.166 RESID 8 (C): H 7.571 7.571 8.310 -0.739 RESID 9 (N): HA 4.605 4.605 4.513 0.092 RESID 9 (N): CA 53.627 53.627 56.662 -3.035 RESID 9 (N): CB 39.242 39.242 38.571 0.671 RESID 9 (N): H 8.578 8.578 8.425 0.153 RESID 10 (V): HA 3.905 3.905 3.877 0.028 RESID 10 (V): CA 64.195 64.195 65.165 -0.970 RESID 10 (V): CB 31.926 31.926 31.364 0.562 RESID 10 (V): H 7.945 7.945 7.605 0.340 RESID 11 (D): HA 4.707 4.707 4.459 0.248 RESID 11 (D): CA 52.954 52.954 54.441 -1.487 RESID 11 (D): CB 38.561 38.561 40.924 -2.363 RESID 11 (D): H 7.565 7.565 7.725 -0.160 RESID 12 (H): HA 5.195 5.195 4.991 0.204 RESID 12 (H): CA 54.239 54.239 54.313 -0.074 RESID 12 (H): CB 28.650 28.650 30.172 -1.522 RESID 12 (H): H 7.908 7.908 7.436 0.472 RESID 13 (P): HA 4.513 4.513 4.317 0.196 RESID 13 (P): CA 64.665 64.665 65.096 -0.431 RESID 13 (P): CB 31.442 31.442 31.799 -0.357 RESID 14 (E): HA 4.343 4.343 4.226 0.117 RESID 14 (E): CA 57.340 57.340 57.983 -0.643 RESID 14 (E): CB 27.903 27.903 29.206 -1.303 RESID 14 (E): H 9.151 9.151 8.831 0.320 RESID 15 (I): HA 4.301 4.301 4.172 0.129 RESID 15 (I): CA 61.870 61.870 61.528 0.342 RESID 15 (I): CB 39.198 39.198 38.691 0.507 RESID 15 (I): H 7.596 7.596 7.569 0.027 N HA C CA CB H RESID 3 (C): ----- 0.194 ----- -4.895 9.696 0.496 RESID 4 (S): ----- -0.047 ----- -0.385 -0.354 0.105 RESID 5 (H): ----- 0.320 ----- -1.523 -1.902 0.491 RESID 6 (P): ----- 0.181 ----- 0.230 0.086 ----- RESID 7 (A): ----- 0.011 ----- -0.612 0.111 0.017 RESID 8 (C): ----- -0.467 ----- -3.719 15.166 -0.739 RESID 9 (N): ----- 0.092 ----- -3.035 0.671 0.153 RESID 10 (V): ----- 0.028 ----- -0.970 0.562 0.340 RESID 11 (D): ----- 0.248 ----- -1.487 -2.363 -0.160 RESID 12 (H): ----- 0.204 ----- -0.074 -1.522 0.472 RESID 13 (P): ----- 0.196 ----- -0.431 -0.357 ----- RESID 14 (E): ----- 0.117 ----- -0.643 -1.303 0.320 RESID 15 (I): ----- 0.129 ----- 0.342 0.507 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: 0.219 ppm Count: 14 Average Difference: -0.108 +/- 0.197 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: 2.142 ppm Count: 14 Average Difference: 1.460 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 6.527 ppm Count: 14 Average Difference: -2.504 +/- 6.255 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 12 Average Difference: -0.162 +/- 0.356 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.254 0.402 RESID 2 (C): CA 57.748 57.748 60.723 -2.975 RESID 2 (C): CB 41.793 41.793 25.731 16.062 RESID 2 (C): H 8.909 8.909 8.648 0.261 RESID 3 (C): HA 4.482 4.482 4.319 0.163 RESID 3 (C): CA 55.749 55.749 60.606 -4.857 RESID 3 (C): CB 36.486 36.486 26.318 10.168 RESID 3 (C): H 8.704 8.704 8.067 0.637 RESID 4 (S): HA 4.375 4.375 4.453 -0.078 RESID 4 (S): CA 58.952 58.952 58.797 0.155 RESID 4 (S): CB 62.726 62.726 62.994 -0.268 RESID 4 (S): H 7.916 7.916 7.728 0.188 RESID 5 (H): HA 5.222 5.222 4.864 0.358 RESID 5 (H): CA 52.322 52.322 52.883 -0.561 RESID 5 (H): CB 29.081 29.081 30.547 -1.466 RESID 5 (H): H 8.131 8.131 7.481 0.650 RESID 6 (P): HA 4.295 4.295 4.165 0.130 RESID 6 (P): CA 66.072 66.072 66.182 -0.110 RESID 6 (P): CB 32.134 32.134 31.895 0.238 RESID 7 (A): HA 4.183 4.183 4.238 -0.055 RESID 7 (A): CA 54.158 54.158 54.550 -0.392 RESID 7 (A): CB 18.250 18.250 18.081 0.169 RESID 7 (A): H 8.460 8.460 8.436 0.024 RESID 8 (C): HA 4.600 4.600 4.958 -0.358 RESID 8 (C): CA 55.872 55.872 59.421 -3.549 RESID 8 (C): CB 41.086 41.086 25.854 15.232 RESID 8 (C): H 7.571 7.571 7.885 -0.314 RESID 9 (N): HA 4.605 4.605 4.454 0.151 RESID 9 (N): CA 53.627 53.627 56.280 -2.653 RESID 9 (N): CB 39.242 39.242 38.717 0.525 RESID 9 (N): H 8.578 8.578 8.178 0.400 RESID 10 (V): HA 3.905 3.905 3.886 0.019 RESID 10 (V): CA 64.195 64.195 65.769 -1.574 RESID 10 (V): CB 31.926 31.926 31.329 0.597 RESID 10 (V): H 7.945 7.945 7.709 0.236 RESID 11 (D): HA 4.707 4.707 4.630 0.077 RESID 11 (D): CA 52.954 52.954 54.805 -1.851 RESID 11 (D): CB 38.561 38.561 40.950 -2.389 RESID 11 (D): H 7.565 7.565 7.822 -0.257 RESID 12 (H): HA 5.195 5.195 4.847 0.348 RESID 12 (H): CA 54.239 54.239 52.829 1.410 RESID 12 (H): CB 28.650 28.650 29.544 -0.894 RESID 12 (H): H 7.908 7.908 7.711 0.197 RESID 13 (P): HA 4.513 4.513 4.561 -0.048 RESID 13 (P): CA 64.665 64.665 64.271 0.394 RESID 13 (P): CB 31.442 31.442 32.231 -0.789 RESID 14 (E): HA 4.343 4.343 4.349 -0.006 RESID 14 (E): CA 57.340 57.340 56.819 0.521 RESID 14 (E): CB 27.903 27.903 29.541 -1.638 RESID 14 (E): H 9.151 9.151 8.603 0.548 RESID 15 (I): HA 4.301 4.301 4.248 0.053 RESID 15 (I): CA 61.870 61.870 61.542 0.328 RESID 15 (I): CB 39.198 39.198 39.453 -0.254 RESID 15 (I): H 7.596 7.596 7.562 0.034 N HA C CA CB H RESID 3 (C): ----- 0.163 ----- -4.857 10.168 0.637 RESID 4 (S): ----- -0.078 ----- 0.155 -0.268 0.188 RESID 5 (H): ----- 0.358 ----- -0.561 -1.466 0.650 RESID 6 (P): ----- 0.130 ----- -0.110 0.238 ----- RESID 7 (A): ----- -0.055 ----- -0.392 0.169 0.024 RESID 8 (C): ----- -0.358 ----- -3.549 15.232 -0.314 RESID 9 (N): ----- 0.151 ----- -2.653 0.525 0.400 RESID 10 (V): ----- 0.019 ----- -1.574 0.597 0.236 RESID 11 (D): ----- 0.077 ----- -1.851 -2.389 -0.257 RESID 12 (H): ----- 0.348 ----- 1.410 -0.894 0.197 RESID 13 (P): ----- -0.048 ----- 0.394 -0.789 ----- RESID 14 (E): ----- -0.006 ----- 0.521 -1.638 0.548 RESID 15 (I): ----- 0.053 ----- 0.328 -0.254 0.034 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 14 Average Difference: -0.083 +/- 0.202 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: 2.087 ppm Count: 14 Average Difference: 1.122 +/- 1.826 ppm DATA CS_STAT_INFO CB RMS: 6.580 ppm Count: 14 Average Difference: -2.521 +/- 6.308 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 12 Average Difference: -0.217 +/- 0.314 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.208 0.448 RESID 2 (C): CA 57.748 57.748 60.854 -3.106 RESID 2 (C): CB 41.793 41.793 26.027 15.766 RESID 2 (C): H 8.909 8.909 8.623 0.286 RESID 3 (C): HA 4.482 4.482 4.241 0.241 RESID 3 (C): CA 55.749 55.749 60.708 -4.959 RESID 3 (C): CB 36.486 36.486 26.599 9.887 RESID 3 (C): H 8.704 8.704 8.271 0.433 RESID 4 (S): HA 4.375 4.375 4.351 0.024 RESID 4 (S): CA 58.952 58.952 59.942 -0.990 RESID 4 (S): CB 62.726 62.726 63.031 -0.305 RESID 4 (S): H 7.916 7.916 7.826 0.090 RESID 5 (H): HA 5.222 5.222 4.931 0.291 RESID 5 (H): CA 52.322 52.322 53.495 -1.173 RESID 5 (H): CB 29.081 29.081 30.839 -1.758 RESID 5 (H): H 8.131 8.131 7.658 0.473 RESID 6 (P): HA 4.295 4.295 4.159 0.136 RESID 6 (P): CA 66.072 66.072 65.466 0.606 RESID 6 (P): CB 32.134 32.134 31.942 0.192 RESID 7 (A): HA 4.183 4.183 4.245 -0.062 RESID 7 (A): CA 54.158 54.158 54.333 -0.175 RESID 7 (A): CB 18.250 18.250 18.359 -0.109 RESID 7 (A): H 8.460 8.460 8.377 0.083 RESID 8 (C): HA 4.600 4.600 5.244 -0.644 RESID 8 (C): CA 55.872 55.872 58.388 -2.516 RESID 8 (C): CB 41.086 41.086 27.289 13.797 RESID 8 (C): H 7.571 7.571 7.944 -0.373 RESID 9 (N): HA 4.605 4.605 4.497 0.108 RESID 9 (N): CA 53.627 53.627 56.721 -3.094 RESID 9 (N): CB 39.242 39.242 38.506 0.736 RESID 9 (N): H 8.578 8.578 8.403 0.175 RESID 10 (V): HA 3.905 3.905 3.934 -0.029 RESID 10 (V): CA 64.195 64.195 64.875 -0.680 RESID 10 (V): CB 31.926 31.926 31.999 -0.073 RESID 10 (V): H 7.945 7.945 7.599 0.346 RESID 11 (D): HA 4.707 4.707 4.539 0.168 RESID 11 (D): CA 52.954 52.954 54.375 -1.421 RESID 11 (D): CB 38.561 38.561 40.566 -2.005 RESID 11 (D): H 7.565 7.565 7.930 -0.365 RESID 12 (H): HA 5.195 5.195 5.025 0.170 RESID 12 (H): CA 54.239 54.239 53.677 0.562 RESID 12 (H): CB 28.650 28.650 29.973 -1.323 RESID 12 (H): H 7.908 7.908 7.702 0.206 RESID 13 (P): HA 4.513 4.513 4.482 0.031 RESID 13 (P): CA 64.665 64.665 64.391 0.274 RESID 13 (P): CB 31.442 31.442 31.954 -0.512 RESID 14 (E): HA 4.343 4.343 4.218 0.125 RESID 14 (E): CA 57.340 57.340 58.051 -0.711 RESID 14 (E): CB 27.903 27.903 28.922 -1.019 RESID 14 (E): H 9.151 9.151 8.570 0.581 RESID 15 (I): HA 4.301 4.301 4.194 0.107 RESID 15 (I): CA 61.870 61.870 62.343 -0.472 RESID 15 (I): CB 39.198 39.198 39.883 -0.685 RESID 15 (I): H 7.596 7.596 7.521 0.075 N HA C CA CB H RESID 3 (C): ----- 0.241 ----- -4.959 9.887 0.433 RESID 4 (S): ----- 0.024 ----- -0.990 -0.305 0.090 RESID 5 (H): ----- 0.291 ----- -1.173 -1.758 0.473 RESID 6 (P): ----- 0.136 ----- 0.606 0.192 ----- RESID 7 (A): ----- -0.062 ----- -0.175 -0.109 0.083 RESID 8 (C): ----- -0.644 ----- -2.516 13.797 -0.373 RESID 9 (N): ----- 0.108 ----- -3.094 0.736 0.175 RESID 10 (V): ----- -0.029 ----- -0.680 -0.073 0.346 RESID 11 (D): ----- 0.168 ----- -1.421 -2.005 -0.365 RESID 12 (H): ----- 0.170 ----- 0.562 -1.323 0.206 RESID 13 (P): ----- 0.031 ----- 0.274 -0.512 ----- RESID 14 (E): ----- 0.125 ----- -0.711 -1.019 0.581 RESID 15 (I): ----- 0.107 ----- -0.472 -0.685 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: 0.251 ppm Count: 14 Average Difference: -0.080 +/- 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: 2.009 ppm Count: 14 Average Difference: 1.275 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 6.256 ppm Count: 14 Average Difference: -2.328 +/- 6.026 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 12 Average Difference: -0.167 +/- 0.298 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.832 -0.176 RESID 2 (C): CA 57.748 57.748 60.158 -2.410 RESID 2 (C): CB 41.793 41.793 26.250 15.543 RESID 2 (C): H 8.909 8.909 8.546 0.363 RESID 3 (C): HA 4.482 4.482 4.338 0.144 RESID 3 (C): CA 55.749 55.749 59.836 -4.087 RESID 3 (C): CB 36.486 36.486 26.705 9.781 RESID 3 (C): H 8.704 8.704 7.888 0.816 RESID 4 (S): HA 4.375 4.375 4.264 0.111 RESID 4 (S): CA 58.952 58.952 60.229 -1.277 RESID 4 (S): CB 62.726 62.726 63.027 -0.301 RESID 4 (S): H 7.916 7.916 7.659 0.257 RESID 5 (H): HA 5.222 5.222 4.755 0.467 RESID 5 (H): CA 52.322 52.322 53.718 -1.397 RESID 5 (H): CB 29.081 29.081 30.570 -1.489 RESID 5 (H): H 8.131 8.131 7.260 0.871 RESID 6 (P): HA 4.295 4.295 4.432 -0.137 RESID 6 (P): CA 66.072 66.072 65.221 0.851 RESID 6 (P): CB 32.134 32.134 32.279 -0.145 RESID 7 (A): HA 4.183 4.183 4.236 -0.053 RESID 7 (A): CA 54.158 54.158 54.473 -0.315 RESID 7 (A): CB 18.250 18.250 18.080 0.170 RESID 7 (A): H 8.460 8.460 8.294 0.166 RESID 8 (C): HA 4.600 4.600 4.830 -0.230 RESID 8 (C): CA 55.872 55.872 58.918 -3.046 RESID 8 (C): CB 41.086 41.086 25.073 16.013 RESID 8 (C): H 7.571 7.571 8.396 -0.825 RESID 9 (N): HA 4.605 4.605 4.655 -0.050 RESID 9 (N): CA 53.627 53.627 56.400 -2.773 RESID 9 (N): CB 39.242 39.242 38.835 0.407 RESID 9 (N): H 8.578 8.578 7.558 1.020 RESID 10 (V): HA 3.905 3.905 3.786 0.119 RESID 10 (V): CA 64.195 64.195 65.752 -1.557 RESID 10 (V): CB 31.926 31.926 31.770 0.156 RESID 10 (V): H 7.945 7.945 7.436 0.509 RESID 11 (D): HA 4.707 4.707 4.452 0.255 RESID 11 (D): CA 52.954 52.954 54.667 -1.713 RESID 11 (D): CB 38.561 38.561 40.342 -1.781 RESID 11 (D): H 7.565 7.565 8.378 -0.813 RESID 12 (H): HA 5.195 5.195 5.002 0.193 RESID 12 (H): CA 54.239 54.239 54.085 0.154 RESID 12 (H): CB 28.650 28.650 29.920 -1.270 RESID 12 (H): H 7.908 7.908 7.844 0.064 RESID 13 (P): HA 4.513 4.513 4.384 0.129 RESID 13 (P): CA 64.665 64.665 64.971 -0.306 RESID 13 (P): CB 31.442 31.442 31.931 -0.489 RESID 14 (E): HA 4.343 4.343 4.286 0.057 RESID 14 (E): CA 57.340 57.340 57.453 -0.113 RESID 14 (E): CB 27.903 27.903 29.200 -1.297 RESID 14 (E): H 9.151 9.151 8.747 0.404 RESID 15 (I): HA 4.301 4.301 4.286 0.015 RESID 15 (I): CA 61.870 61.870 61.637 0.233 RESID 15 (I): CB 39.198 39.198 39.868 -0.670 RESID 15 (I): H 7.596 7.596 7.751 -0.155 N HA C CA CB H RESID 3 (C): ----- 0.144 ----- -4.087 9.781 0.816 RESID 4 (S): ----- 0.111 ----- -1.277 -0.301 0.257 RESID 5 (H): ----- 0.467 ----- -1.397 -1.489 0.871 RESID 6 (P): ----- -0.137 ----- 0.851 -0.145 ----- RESID 7 (A): ----- -0.053 ----- -0.315 0.170 0.166 RESID 8 (C): ----- -0.230 ----- -3.046 16.013 -0.825 RESID 9 (N): ----- -0.050 ----- -2.773 0.407 1.020 RESID 10 (V): ----- 0.119 ----- -1.557 0.156 0.509 RESID 11 (D): ----- 0.255 ----- -1.713 -1.781 -0.813 RESID 12 (H): ----- 0.193 ----- 0.154 -1.270 0.064 RESID 13 (P): ----- 0.129 ----- -0.306 -0.489 ----- RESID 14 (E): ----- 0.057 ----- -0.113 -1.297 0.404 RESID 15 (I): ----- 0.015 ----- 0.233 -0.670 -0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 14 Average Difference: -0.060 +/- 0.185 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: 1.879 ppm Count: 14 Average Difference: 1.268 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 6.565 ppm Count: 14 Average Difference: -2.473 +/- 6.311 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 12 Average Difference: -0.223 +/- 0.594 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.656 4.656 4.253 0.403 RESID 2 (C): CA 57.748 57.748 60.896 -3.148 RESID 2 (C): CB 41.793 41.793 26.011 15.782 RESID 2 (C): H 8.909 8.909 8.694 0.215 RESID 3 (C): HA 4.482 4.482 4.258 0.224 RESID 3 (C): CA 55.749 55.749 61.045 -5.296 RESID 3 (C): CB 36.486 36.486 26.692 9.794 RESID 3 (C): H 8.704 8.704 8.266 0.438 RESID 4 (S): HA 4.375 4.375 4.294 0.081 RESID 4 (S): CA 58.952 58.952 59.976 -1.024 RESID 4 (S): CB 62.726 62.726 62.941 -0.215 RESID 4 (S): H 7.916 7.916 7.780 0.136 RESID 5 (H): HA 5.222 5.222 4.857 0.365 RESID 5 (H): CA 52.322 52.322 53.962 -1.640 RESID 5 (H): CB 29.081 29.081 31.256 -2.175 RESID 5 (H): H 8.131 8.131 7.546 0.585 RESID 6 (P): HA 4.295 4.295 4.398 -0.103 RESID 6 (P): CA 66.072 66.072 64.727 1.345 RESID 6 (P): CB 32.134 32.134 32.413 -0.279 RESID 7 (A): HA 4.183 4.183 4.199 -0.016 RESID 7 (A): CA 54.158 54.158 54.569 -0.411 RESID 7 (A): CB 18.250 18.250 18.235 0.015 RESID 7 (A): H 8.460 8.460 8.525 -0.065 RESID 8 (C): HA 4.600 4.600 4.941 -0.341 RESID 8 (C): CA 55.872 55.872 58.676 -2.804 RESID 8 (C): CB 41.086 41.086 24.854 16.232 RESID 8 (C): H 7.571 7.571 8.531 -0.960 RESID 9 (N): HA 4.605 4.605 4.721 -0.116 RESID 9 (N): CA 53.627 53.627 55.764 -2.137 RESID 9 (N): CB 39.242 39.242 39.352 -0.110 RESID 9 (N): H 8.578 8.578 7.513 1.065 RESID 10 (V): HA 3.905 3.905 3.787 0.118 RESID 10 (V): CA 64.195 64.195 65.882 -1.687 RESID 10 (V): CB 31.926 31.926 31.702 0.224 RESID 10 (V): H 7.945 7.945 7.870 0.075 RESID 11 (D): HA 4.707 4.707 4.437 0.270 RESID 11 (D): CA 52.954 52.954 54.993 -2.039 RESID 11 (D): CB 38.561 38.561 40.721 -2.160 RESID 11 (D): H 7.565 7.565 8.468 -0.903 RESID 12 (H): HA 5.195 5.195 4.963 0.232 RESID 12 (H): CA 54.239 54.239 54.177 0.062 RESID 12 (H): CB 28.650 28.650 30.815 -2.165 RESID 12 (H): H 7.908 7.908 7.847 0.061 RESID 13 (P): HA 4.513 4.513 4.466 0.047 RESID 13 (P): CA 64.665 64.665 64.190 0.475 RESID 13 (P): CB 31.442 31.442 31.907 -0.465 RESID 14 (E): HA 4.343 4.343 4.355 -0.012 RESID 14 (E): CA 57.340 57.340 56.952 0.388 RESID 14 (E): CB 27.903 27.903 29.380 -1.477 RESID 14 (E): H 9.151 9.151 8.604 0.547 RESID 15 (I): HA 4.301 4.301 4.267 0.034 RESID 15 (I): CA 61.870 61.870 61.465 0.405 RESID 15 (I): CB 39.198 39.198 38.825 0.373 RESID 15 (I): H 7.596 7.596 7.554 0.042 N HA C CA CB H RESID 3 (C): ----- 0.224 ----- -5.296 9.794 0.438 RESID 4 (S): ----- 0.081 ----- -1.024 -0.215 0.136 RESID 5 (H): ----- 0.365 ----- -1.640 -2.175 0.585 RESID 6 (P): ----- -0.103 ----- 1.345 -0.279 ----- RESID 7 (A): ----- -0.016 ----- -0.411 0.015 -0.065 RESID 8 (C): ----- -0.341 ----- -2.804 16.232 -0.960 RESID 9 (N): ----- -0.116 ----- -2.137 -0.110 1.065 RESID 10 (V): ----- 0.118 ----- -1.687 0.224 0.075 RESID 11 (D): ----- 0.270 ----- -2.039 -2.160 -0.903 RESID 12 (H): ----- 0.232 ----- 0.062 -2.165 0.061 RESID 13 (P): ----- 0.047 ----- 0.475 -0.465 ----- RESID 14 (E): ----- -0.012 ----- 0.388 -1.477 0.547 RESID 15 (I): ----- 0.034 ----- 0.405 0.373 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: 0.213 ppm Count: 14 Average Difference: -0.085 +/- 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: 2.132 ppm Count: 14 Average Difference: 1.251 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 6.683 ppm Count: 14 Average Difference: -2.384 +/- 6.479 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 12 Average Difference: -0.103 +/- 0.577 ppm