For BMRB entry 17661: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.730 0.004 RESID 2 (S): H 8.942 8.942 8.606 0.336 RESID 3 (C): HA 4.897 4.897 4.932 -0.035 RESID 3 (C): H 8.728 8.728 9.016 -0.288 RESID 4 (T): HA 4.104 4.104 4.541 -0.437 RESID 4 (T): H 8.058 8.058 8.399 -0.341 RESID 5 (D): HA 4.494 4.494 4.649 -0.155 RESID 5 (D): H 8.871 8.871 8.421 0.450 RESID 6 (M): HA 4.630 4.630 4.593 0.037 RESID 6 (M): H 7.903 7.903 7.539 0.364 RESID 7 (S): HA 4.471 4.471 4.634 -0.163 RESID 7 (S): H 8.179 8.179 8.383 -0.204 RESID 8 (D): HA 4.385 4.385 4.501 -0.116 RESID 8 (D): H 8.809 8.809 8.818 -0.009 RESID 9 (L): HA 4.048 4.048 4.112 -0.064 RESID 9 (L): H 8.331 8.331 7.891 0.440 RESID 10 (E): HA 4.069 4.069 4.091 -0.022 RESID 10 (E): H 7.757 7.757 7.927 -0.170 RESID 11 (C): HA 4.585 4.585 4.754 -0.169 RESID 11 (C): H 8.510 8.510 7.666 0.844 RESID 12 (M): HA 4.097 4.097 3.668 0.429 RESID 12 (M): H 8.203 8.203 8.380 -0.177 RESID 13 (N): HA 4.469 4.469 4.451 0.018 RESID 13 (N): H 7.819 7.819 8.091 -0.272 RESID 14 (F): HA 4.375 4.375 4.600 -0.225 RESID 14 (F): H 8.408 8.408 8.004 0.404 RESID 15 (C): HA 4.631 4.631 3.905 0.726 RESID 15 (C): H 8.416 8.416 7.680 0.736 RESID 16 (H): HA 4.628 4.628 4.714 -0.086 RESID 16 (H): H 7.847 7.847 7.879 -0.032 RESID 17 (K): HA 4.268 4.268 4.278 -0.010 RESID 17 (K): H 7.969 7.969 7.910 0.059 RESID 18 (D): HA 4.650 4.650 4.693 -0.043 RESID 18 (D): H 8.353 8.353 8.075 0.278 RESID 19 (V): HA 4.029 4.029 3.896 0.133 RESID 19 (V): H 7.901 7.901 6.973 0.928 RESID 20 (I): HA 4.108 4.108 4.114 -0.006 RESID 20 (I): H 8.032 8.032 8.331 -0.299 RESID 21 (W): HA 4.657 4.657 5.094 -0.437 RESID 21 (W): H 8.230 8.230 7.763 0.467 RESID 22 (V): HA 3.958 3.958 4.124 -0.166 RESID 22 (V): H 7.795 7.795 7.295 0.500 RESID 23 (N): HA 4.510 4.510 4.760 -0.250 RESID 23 (N): H 8.308 8.308 8.052 0.256 RESID 24 (R): HA 4.282 4.282 4.668 -0.386 RESID 24 (R): H 8.214 8.214 8.253 -0.039 N HA C CA CB H RESID 3 (C): ----- -0.035 ----- ----- ----- -0.288 RESID 4 (T): ----- -0.437 ----- ----- ----- -0.341 RESID 5 (D): ----- -0.155 ----- ----- ----- 0.450 RESID 6 (M): ----- 0.037 ----- ----- ----- 0.364 RESID 7 (S): ----- -0.163 ----- ----- ----- -0.204 RESID 8 (D): ----- -0.116 ----- ----- ----- -0.009 RESID 9 (L): ----- -0.064 ----- ----- ----- 0.440 RESID 10 (E): ----- -0.022 ----- ----- ----- -0.170 RESID 11 (C): ----- -0.169 ----- ----- ----- 0.844 RESID 12 (M): ----- 0.429 ----- ----- ----- -0.177 RESID 13 (N): ----- 0.018 ----- ----- ----- -0.272 RESID 14 (F): ----- -0.225 ----- ----- ----- 0.404 RESID 15 (C): ----- 0.726 ----- ----- ----- 0.736 RESID 16 (H): ----- -0.086 ----- ----- ----- -0.032 RESID 17 (K): ----- -0.010 ----- ----- ----- 0.059 RESID 18 (D): ----- -0.043 ----- ----- ----- 0.278 RESID 19 (V): ----- 0.133 ----- ----- ----- 0.928 RESID 20 (I): ----- -0.006 ----- ----- ----- -0.299 RESID 21 (W): ----- -0.437 ----- ----- ----- 0.467 RESID 22 (V): ----- -0.166 ----- ----- ----- 0.500 RESID 23 (N): ----- -0.250 ----- ----- ----- 0.256 RESID 24 (R): ----- -0.386 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 23 Average Difference: 0.062 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 23 Average Difference: -0.184 +/- 0.383 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.747 -0.013 RESID 2 (S): H 8.942 8.942 8.611 0.331 RESID 3 (C): HA 4.897 4.897 4.695 0.202 RESID 3 (C): H 8.728 8.728 9.034 -0.306 RESID 4 (T): HA 4.104 4.104 4.180 -0.076 RESID 4 (T): H 8.058 8.058 8.566 -0.508 RESID 5 (D): HA 4.494 4.494 4.256 0.238 RESID 5 (D): H 8.871 8.871 8.599 0.272 RESID 6 (M): HA 4.630 4.630 4.760 -0.130 RESID 6 (M): H 7.903 7.903 7.498 0.405 RESID 7 (S): HA 4.471 4.471 4.469 0.002 RESID 7 (S): H 8.179 8.179 8.601 -0.422 RESID 8 (D): HA 4.385 4.385 4.358 0.027 RESID 8 (D): H 8.809 8.809 8.948 -0.139 RESID 9 (L): HA 4.048 4.048 4.156 -0.108 RESID 9 (L): H 8.331 8.331 7.984 0.347 RESID 10 (E): HA 4.069 4.069 3.969 0.100 RESID 10 (E): H 7.757 7.757 8.000 -0.243 RESID 11 (C): HA 4.585 4.585 4.718 -0.133 RESID 11 (C): H 8.510 8.510 8.660 -0.150 RESID 12 (M): HA 4.097 4.097 3.741 0.356 RESID 12 (M): H 8.203 8.203 7.918 0.285 RESID 13 (N): HA 4.469 4.469 4.485 -0.016 RESID 13 (N): H 7.819 7.819 7.799 0.020 RESID 14 (F): HA 4.375 4.375 4.355 0.020 RESID 14 (F): H 8.408 8.408 8.540 -0.132 RESID 15 (C): HA 4.631 4.631 3.503 1.128 RESID 15 (C): H 8.416 8.416 8.008 0.408 RESID 16 (H): HA 4.628 4.628 4.248 0.380 RESID 16 (H): H 7.847 7.847 7.759 0.088 RESID 17 (K): HA 4.268 4.268 4.304 -0.036 RESID 17 (K): H 7.969 7.969 7.530 0.439 RESID 18 (D): HA 4.650 4.650 4.818 -0.168 RESID 18 (D): H 8.353 8.353 7.642 0.711 RESID 19 (V): HA 4.029 4.029 3.764 0.265 RESID 19 (V): H 7.901 7.901 6.915 0.986 RESID 20 (I): HA 4.108 4.108 4.016 0.092 RESID 20 (I): H 8.032 8.032 8.624 -0.593 RESID 21 (W): HA 4.657 4.657 4.675 -0.018 RESID 21 (W): H 8.230 8.230 7.198 1.032 RESID 22 (V): HA 3.958 3.958 3.514 0.444 RESID 22 (V): H 7.795 7.795 7.316 0.479 RESID 23 (N): HA 4.510 4.510 4.504 0.006 RESID 23 (N): H 8.308 8.308 8.614 -0.306 RESID 24 (R): HA 4.282 4.282 3.867 0.415 RESID 24 (R): H 8.214 8.214 8.828 -0.614 N HA C CA CB H RESID 3 (C): ----- 0.202 ----- ----- ----- -0.306 RESID 4 (T): ----- -0.076 ----- ----- ----- -0.508 RESID 5 (D): ----- 0.238 ----- ----- ----- 0.272 RESID 6 (M): ----- -0.130 ----- ----- ----- 0.405 RESID 7 (S): ----- 0.002 ----- ----- ----- -0.422 RESID 8 (D): ----- 0.027 ----- ----- ----- -0.139 RESID 9 (L): ----- -0.108 ----- ----- ----- 0.347 RESID 10 (E): ----- 0.100 ----- ----- ----- -0.243 RESID 11 (C): ----- -0.133 ----- ----- ----- -0.150 RESID 12 (M): ----- 0.356 ----- ----- ----- 0.285 RESID 13 (N): ----- -0.016 ----- ----- ----- 0.020 RESID 14 (F): ----- 0.020 ----- ----- ----- -0.132 RESID 15 (C): ----- 1.128 ----- ----- ----- 0.408 RESID 16 (H): ----- 0.380 ----- ----- ----- 0.088 RESID 17 (K): ----- -0.036 ----- ----- ----- 0.439 RESID 18 (D): ----- -0.168 ----- ----- ----- 0.711 RESID 19 (V): ----- 0.265 ----- ----- ----- 0.986 RESID 20 (I): ----- 0.092 ----- ----- ----- -0.593 RESID 21 (W): ----- -0.018 ----- ----- ----- 1.032 RESID 22 (V): ----- 0.444 ----- ----- ----- 0.479 RESID 23 (N): ----- 0.006 ----- ----- ----- -0.306 RESID 24 (R): ----- 0.415 ----- ----- ----- -0.614 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 23 Average Difference: -0.130 +/- 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: 0.474 ppm Count: 23 Average Difference: -0.104 +/- 0.472 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.674 0.060 RESID 2 (S): H 8.942 8.942 8.665 0.277 RESID 3 (C): HA 4.897 4.897 4.584 0.313 RESID 3 (C): H 8.728 8.728 8.980 -0.252 RESID 4 (T): HA 4.104 4.104 4.430 -0.326 RESID 4 (T): H 8.058 8.058 8.473 -0.415 RESID 5 (D): HA 4.494 4.494 4.254 0.240 RESID 5 (D): H 8.871 8.871 8.735 0.136 RESID 6 (M): HA 4.630 4.630 4.560 0.070 RESID 6 (M): H 7.903 7.903 7.627 0.276 RESID 7 (S): HA 4.471 4.471 4.377 0.094 RESID 7 (S): H 8.179 8.179 8.750 -0.571 RESID 8 (D): HA 4.385 4.385 4.110 0.275 RESID 8 (D): H 8.809 8.809 8.686 0.123 RESID 9 (L): HA 4.048 4.048 4.096 -0.048 RESID 9 (L): H 8.331 8.331 7.890 0.441 RESID 10 (E): HA 4.069 4.069 4.016 0.053 RESID 10 (E): H 7.757 7.757 8.800 -1.043 RESID 11 (C): HA 4.585 4.585 4.571 0.014 RESID 11 (C): H 8.510 8.510 7.959 0.551 RESID 12 (M): HA 4.097 4.097 4.221 -0.124 RESID 12 (M): H 8.203 8.203 7.695 0.508 RESID 13 (N): HA 4.469 4.469 4.396 0.073 RESID 13 (N): H 7.819 7.819 8.489 -0.670 RESID 14 (F): HA 4.375 4.375 4.356 0.019 RESID 14 (F): H 8.408 8.408 8.640 -0.232 RESID 15 (C): HA 4.631 4.631 3.232 1.399 RESID 15 (C): H 8.416 8.416 7.701 0.715 RESID 16 (H): HA 4.628 4.628 4.463 0.165 RESID 16 (H): H 7.847 7.847 8.243 -0.396 RESID 17 (K): HA 4.268 4.268 4.040 0.228 RESID 17 (K): H 7.969 7.969 8.153 -0.184 RESID 18 (D): HA 4.650 4.650 4.724 -0.074 RESID 18 (D): H 8.353 8.353 8.529 -0.176 RESID 19 (V): HA 4.029 4.029 3.241 0.788 RESID 19 (V): H 7.901 7.901 7.594 0.307 RESID 20 (I): HA 4.108 4.108 4.084 0.024 RESID 20 (I): H 8.032 8.032 7.739 0.293 RESID 21 (W): HA 4.657 4.657 4.664 -0.007 RESID 21 (W): H 8.230 8.230 7.393 0.837 RESID 22 (V): HA 3.958 3.958 4.194 -0.236 RESID 22 (V): H 7.795 7.795 7.176 0.619 RESID 23 (N): HA 4.510 4.510 4.710 -0.200 RESID 23 (N): H 8.308 8.308 7.587 0.721 RESID 24 (R): HA 4.282 4.282 4.488 -0.206 RESID 24 (R): H 8.214 8.214 8.512 -0.298 N HA C CA CB H RESID 3 (C): ----- 0.313 ----- ----- ----- -0.252 RESID 4 (T): ----- -0.326 ----- ----- ----- -0.415 RESID 5 (D): ----- 0.240 ----- ----- ----- 0.136 RESID 6 (M): ----- 0.070 ----- ----- ----- 0.276 RESID 7 (S): ----- 0.094 ----- ----- ----- -0.571 RESID 8 (D): ----- 0.275 ----- ----- ----- 0.123 RESID 9 (L): ----- -0.048 ----- ----- ----- 0.441 RESID 10 (E): ----- 0.053 ----- ----- ----- -1.043 RESID 11 (C): ----- 0.014 ----- ----- ----- 0.551 RESID 12 (M): ----- -0.124 ----- ----- ----- 0.508 RESID 13 (N): ----- 0.073 ----- ----- ----- -0.670 RESID 14 (F): ----- 0.019 ----- ----- ----- -0.232 RESID 15 (C): ----- 1.399 ----- ----- ----- 0.715 RESID 16 (H): ----- 0.165 ----- ----- ----- -0.396 RESID 17 (K): ----- 0.228 ----- ----- ----- -0.184 RESID 18 (D): ----- -0.074 ----- ----- ----- -0.176 RESID 19 (V): ----- 0.788 ----- ----- ----- 0.307 RESID 20 (I): ----- 0.024 ----- ----- ----- 0.293 RESID 21 (W): ----- -0.007 ----- ----- ----- 0.837 RESID 22 (V): ----- -0.236 ----- ----- ----- 0.619 RESID 23 (N): ----- -0.200 ----- ----- ----- 0.721 RESID 24 (R): ----- -0.206 ----- ----- ----- -0.298 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 23 Average Difference: -0.113 +/- 0.362 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: 0.498 ppm Count: 23 Average Difference: -0.068 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.706 0.028 RESID 2 (S): H 8.942 8.942 8.401 0.541 RESID 3 (C): HA 4.897 4.897 4.748 0.149 RESID 3 (C): H 8.728 8.728 9.005 -0.277 RESID 4 (T): HA 4.104 4.104 4.381 -0.277 RESID 4 (T): H 8.058 8.058 8.562 -0.504 RESID 5 (D): HA 4.494 4.494 4.221 0.273 RESID 5 (D): H 8.871 8.871 8.648 0.223 RESID 6 (M): HA 4.630 4.630 4.685 -0.055 RESID 6 (M): H 7.903 7.903 7.613 0.290 RESID 7 (S): HA 4.471 4.471 4.583 -0.112 RESID 7 (S): H 8.179 8.179 9.040 -0.861 RESID 8 (D): HA 4.385 4.385 4.478 -0.093 RESID 8 (D): H 8.809 8.809 8.508 0.301 RESID 9 (L): HA 4.048 4.048 4.160 -0.112 RESID 9 (L): H 8.331 8.331 7.827 0.503 RESID 10 (E): HA 4.069 4.069 4.036 0.033 RESID 10 (E): H 7.757 7.757 8.839 -1.082 RESID 11 (C): HA 4.585 4.585 4.720 -0.135 RESID 11 (C): H 8.510 8.510 7.566 0.944 RESID 12 (M): HA 4.097 4.097 3.742 0.355 RESID 12 (M): H 8.203 8.203 7.869 0.334 RESID 13 (N): HA 4.469 4.469 4.467 0.002 RESID 13 (N): H 7.819 7.819 8.243 -0.424 RESID 14 (F): HA 4.375 4.375 4.481 -0.106 RESID 14 (F): H 8.408 8.408 7.976 0.432 RESID 15 (C): HA 4.631 4.631 3.812 0.819 RESID 15 (C): H 8.416 8.416 7.310 1.106 RESID 16 (H): HA 4.628 4.628 4.386 0.242 RESID 16 (H): H 7.847 7.847 8.173 -0.326 RESID 17 (K): HA 4.268 4.268 4.259 0.009 RESID 17 (K): H 7.969 7.969 7.676 0.293 RESID 18 (D): HA 4.650 4.650 4.770 -0.120 RESID 18 (D): H 8.353 8.353 7.720 0.633 RESID 19 (V): HA 4.029 4.029 3.600 0.429 RESID 19 (V): H 7.901 7.901 6.807 1.094 RESID 20 (I): HA 4.108 4.108 3.942 0.166 RESID 20 (I): H 8.032 8.032 8.114 -0.082 RESID 21 (W): HA 4.657 4.657 4.807 -0.150 RESID 21 (W): H 8.230 8.230 6.914 1.316 RESID 22 (V): HA 3.958 3.958 3.892 0.066 RESID 22 (V): H 7.795 7.795 7.671 0.124 RESID 23 (N): HA 4.510 4.510 4.535 -0.025 RESID 23 (N): H 8.308 8.308 8.453 -0.145 RESID 24 (R): HA 4.282 4.282 4.458 -0.176 RESID 24 (R): H 8.214 8.214 8.600 -0.386 N HA C CA CB H RESID 3 (C): ----- 0.149 ----- ----- ----- -0.277 RESID 4 (T): ----- -0.277 ----- ----- ----- -0.504 RESID 5 (D): ----- 0.273 ----- ----- ----- 0.223 RESID 6 (M): ----- -0.055 ----- ----- ----- 0.290 RESID 7 (S): ----- -0.112 ----- ----- ----- -0.861 RESID 8 (D): ----- -0.093 ----- ----- ----- 0.301 RESID 9 (L): ----- -0.112 ----- ----- ----- 0.503 RESID 10 (E): ----- 0.033 ----- ----- ----- -1.082 RESID 11 (C): ----- -0.135 ----- ----- ----- 0.944 RESID 12 (M): ----- 0.355 ----- ----- ----- 0.334 RESID 13 (N): ----- 0.002 ----- ----- ----- -0.424 RESID 14 (F): ----- -0.106 ----- ----- ----- 0.432 RESID 15 (C): ----- 0.819 ----- ----- ----- 1.106 RESID 16 (H): ----- 0.242 ----- ----- ----- -0.326 RESID 17 (K): ----- 0.009 ----- ----- ----- 0.293 RESID 18 (D): ----- -0.120 ----- ----- ----- 0.633 RESID 19 (V): ----- 0.429 ----- ----- ----- 1.094 RESID 20 (I): ----- 0.166 ----- ----- ----- -0.082 RESID 21 (W): ----- -0.150 ----- ----- ----- 1.316 RESID 22 (V): ----- 0.066 ----- ----- ----- 0.124 RESID 23 (N): ----- -0.025 ----- ----- ----- -0.145 RESID 24 (R): ----- -0.176 ----- ----- ----- -0.386 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 23 Average Difference: -0.053 +/- 0.245 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: 0.637 ppm Count: 23 Average Difference: -0.176 +/- 0.626 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.628 0.106 RESID 2 (S): H 8.942 8.942 8.681 0.261 RESID 3 (C): HA 4.897 4.897 4.585 0.312 RESID 3 (C): H 8.728 8.728 8.670 0.058 RESID 4 (T): HA 4.104 4.104 4.428 -0.324 RESID 4 (T): H 8.058 8.058 8.387 -0.329 RESID 5 (D): HA 4.494 4.494 4.222 0.272 RESID 5 (D): H 8.871 8.871 8.920 -0.049 RESID 6 (M): HA 4.630 4.630 4.578 0.052 RESID 6 (M): H 7.903 7.903 7.816 0.087 RESID 7 (S): HA 4.471 4.471 4.713 -0.242 RESID 7 (S): H 8.179 8.179 9.009 -0.830 RESID 8 (D): HA 4.385 4.385 4.426 -0.041 RESID 8 (D): H 8.809 8.809 8.769 0.040 RESID 9 (L): HA 4.048 4.048 4.032 0.016 RESID 9 (L): H 8.331 8.331 8.118 0.213 RESID 10 (E): HA 4.069 4.069 3.926 0.143 RESID 10 (E): H 7.757 7.757 8.007 -0.250 RESID 11 (C): HA 4.585 4.585 4.650 -0.065 RESID 11 (C): H 8.510 8.510 8.155 0.355 RESID 12 (M): HA 4.097 4.097 3.846 0.251 RESID 12 (M): H 8.203 8.203 8.611 -0.408 RESID 13 (N): HA 4.469 4.469 4.485 -0.016 RESID 13 (N): H 7.819 7.819 8.447 -0.628 RESID 14 (F): HA 4.375 4.375 4.349 0.026 RESID 14 (F): H 8.408 8.408 8.347 0.061 RESID 15 (C): HA 4.631 4.631 3.845 0.786 RESID 15 (C): H 8.416 8.416 7.667 0.749 RESID 16 (H): HA 4.628 4.628 5.083 -0.455 RESID 16 (H): H 7.847 7.847 8.286 -0.439 RESID 17 (K): HA 4.268 4.268 4.265 0.003 RESID 17 (K): H 7.969 7.969 7.975 -0.006 RESID 18 (D): HA 4.650 4.650 4.621 0.029 RESID 18 (D): H 8.353 8.353 8.075 0.278 RESID 19 (V): HA 4.029 4.029 2.427 1.602 RESID 19 (V): H 7.901 7.901 7.238 0.663 RESID 20 (I): HA 4.108 4.108 3.842 0.266 RESID 20 (I): H 8.032 8.032 8.075 -0.043 RESID 21 (W): HA 4.657 4.657 4.703 -0.046 RESID 21 (W): H 8.230 8.230 7.030 1.200 RESID 22 (V): HA 3.958 3.958 3.694 0.264 RESID 22 (V): H 7.795 7.795 7.080 0.715 RESID 23 (N): HA 4.510 4.510 4.956 -0.446 RESID 23 (N): H 8.308 8.308 8.432 -0.124 RESID 24 (R): HA 4.282 4.282 4.412 -0.130 RESID 24 (R): H 8.214 8.214 8.678 -0.464 N HA C CA CB H RESID 3 (C): ----- 0.312 ----- ----- ----- 0.058 RESID 4 (T): ----- -0.324 ----- ----- ----- -0.329 RESID 5 (D): ----- 0.272 ----- ----- ----- -0.049 RESID 6 (M): ----- 0.052 ----- ----- ----- 0.087 RESID 7 (S): ----- -0.242 ----- ----- ----- -0.830 RESID 8 (D): ----- -0.041 ----- ----- ----- 0.040 RESID 9 (L): ----- 0.016 ----- ----- ----- 0.213 RESID 10 (E): ----- 0.143 ----- ----- ----- -0.250 RESID 11 (C): ----- -0.065 ----- ----- ----- 0.355 RESID 12 (M): ----- 0.251 ----- ----- ----- -0.408 RESID 13 (N): ----- -0.016 ----- ----- ----- -0.628 RESID 14 (F): ----- 0.026 ----- ----- ----- 0.061 RESID 15 (C): ----- 0.786 ----- ----- ----- 0.749 RESID 16 (H): ----- -0.455 ----- ----- ----- -0.439 RESID 17 (K): ----- 0.003 ----- ----- ----- -0.006 RESID 18 (D): ----- 0.029 ----- ----- ----- 0.278 RESID 19 (V): ----- 1.602 ----- ----- ----- 0.663 RESID 20 (I): ----- 0.266 ----- ----- ----- -0.043 RESID 21 (W): ----- -0.046 ----- ----- ----- 1.200 RESID 22 (V): ----- 0.264 ----- ----- ----- 0.715 RESID 23 (N): ----- -0.446 ----- ----- ----- -0.124 RESID 24 (R): ----- -0.130 ----- ----- ----- -0.464 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 23 Average Difference: -0.103 +/- 0.424 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: 0.472 ppm Count: 23 Average Difference: -0.048 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.688 0.046 RESID 2 (S): H 8.942 8.942 8.701 0.241 RESID 3 (C): HA 4.897 4.897 4.712 0.185 RESID 3 (C): H 8.728 8.728 9.005 -0.277 RESID 4 (T): HA 4.104 4.104 4.314 -0.210 RESID 4 (T): H 8.058 8.058 8.248 -0.190 RESID 5 (D): HA 4.494 4.494 4.321 0.173 RESID 5 (D): H 8.871 8.871 8.692 0.179 RESID 6 (M): HA 4.630 4.630 4.544 0.086 RESID 6 (M): H 7.903 7.903 7.690 0.213 RESID 7 (S): HA 4.471 4.471 4.420 0.051 RESID 7 (S): H 8.179 8.179 8.979 -0.800 RESID 8 (D): HA 4.385 4.385 4.108 0.277 RESID 8 (D): H 8.809 8.809 8.468 0.341 RESID 9 (L): HA 4.048 4.048 4.071 -0.023 RESID 9 (L): H 8.331 8.331 7.902 0.429 RESID 10 (E): HA 4.069 4.069 4.184 -0.115 RESID 10 (E): H 7.757 7.757 8.754 -0.997 RESID 11 (C): HA 4.585 4.585 4.793 -0.208 RESID 11 (C): H 8.510 8.510 7.919 0.591 RESID 12 (M): HA 4.097 4.097 4.142 -0.045 RESID 12 (M): H 8.203 8.203 7.981 0.222 RESID 13 (N): HA 4.469 4.469 4.522 -0.053 RESID 13 (N): H 7.819 7.819 7.973 -0.154 RESID 14 (F): HA 4.375 4.375 4.378 -0.003 RESID 14 (F): H 8.408 8.408 8.133 0.275 RESID 15 (C): HA 4.631 4.631 4.064 0.567 RESID 15 (C): H 8.416 8.416 7.439 0.977 RESID 16 (H): HA 4.628 4.628 4.540 0.088 RESID 16 (H): H 7.847 7.847 7.976 -0.129 RESID 17 (K): HA 4.268 4.268 4.334 -0.066 RESID 17 (K): H 7.969 7.969 7.674 0.295 RESID 18 (D): HA 4.650 4.650 4.654 -0.004 RESID 18 (D): H 8.353 8.353 7.980 0.373 RESID 19 (V): HA 4.029 4.029 3.759 0.270 RESID 19 (V): H 7.901 7.901 7.320 0.581 RESID 20 (I): HA 4.108 4.108 4.171 -0.063 RESID 20 (I): H 8.032 8.032 8.159 -0.127 RESID 21 (W): HA 4.657 4.657 4.766 -0.109 RESID 21 (W): H 8.230 8.230 7.709 0.521 RESID 22 (V): HA 3.958 3.958 4.216 -0.258 RESID 22 (V): H 7.795 7.795 7.338 0.457 RESID 23 (N): HA 4.510 4.510 4.793 -0.283 RESID 23 (N): H 8.308 8.308 7.821 0.487 RESID 24 (R): HA 4.282 4.282 4.145 0.137 RESID 24 (R): H 8.214 8.214 8.660 -0.446 N HA C CA CB H RESID 3 (C): ----- 0.185 ----- ----- ----- -0.277 RESID 4 (T): ----- -0.210 ----- ----- ----- -0.190 RESID 5 (D): ----- 0.173 ----- ----- ----- 0.179 RESID 6 (M): ----- 0.086 ----- ----- ----- 0.213 RESID 7 (S): ----- 0.051 ----- ----- ----- -0.800 RESID 8 (D): ----- 0.277 ----- ----- ----- 0.341 RESID 9 (L): ----- -0.023 ----- ----- ----- 0.429 RESID 10 (E): ----- -0.115 ----- ----- ----- -0.997 RESID 11 (C): ----- -0.208 ----- ----- ----- 0.591 RESID 12 (M): ----- -0.045 ----- ----- ----- 0.222 RESID 13 (N): ----- -0.053 ----- ----- ----- -0.154 RESID 14 (F): ----- -0.003 ----- ----- ----- 0.275 RESID 15 (C): ----- 0.567 ----- ----- ----- 0.977 RESID 16 (H): ----- 0.088 ----- ----- ----- -0.129 RESID 17 (K): ----- -0.066 ----- ----- ----- 0.295 RESID 18 (D): ----- -0.004 ----- ----- ----- 0.373 RESID 19 (V): ----- 0.270 ----- ----- ----- 0.581 RESID 20 (I): ----- -0.063 ----- ----- ----- -0.127 RESID 21 (W): ----- -0.109 ----- ----- ----- 0.521 RESID 22 (V): ----- -0.258 ----- ----- ----- 0.457 RESID 23 (N): ----- -0.283 ----- ----- ----- 0.487 RESID 24 (R): ----- 0.137 ----- ----- ----- -0.446 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: 23 Average Difference: -0.019 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 23 Average Difference: -0.133 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.692 0.042 RESID 2 (S): H 8.942 8.942 8.592 0.350 RESID 3 (C): HA 4.897 4.897 4.882 0.015 RESID 3 (C): H 8.728 8.728 8.794 -0.066 RESID 4 (T): HA 4.104 4.104 4.485 -0.381 RESID 4 (T): H 8.058 8.058 8.645 -0.587 RESID 5 (D): HA 4.494 4.494 4.246 0.248 RESID 5 (D): H 8.871 8.871 8.971 -0.100 RESID 6 (M): HA 4.630 4.630 4.370 0.260 RESID 6 (M): H 7.903 7.903 7.382 0.521 RESID 7 (S): HA 4.471 4.471 4.625 -0.154 RESID 7 (S): H 8.179 8.179 8.555 -0.376 RESID 8 (D): HA 4.385 4.385 4.108 0.277 RESID 8 (D): H 8.809 8.809 8.552 0.257 RESID 9 (L): HA 4.048 4.048 4.091 -0.043 RESID 9 (L): H 8.331 8.331 8.093 0.238 RESID 10 (E): HA 4.069 4.069 4.164 -0.095 RESID 10 (E): H 7.757 7.757 8.270 -0.513 RESID 11 (C): HA 4.585 4.585 4.559 0.026 RESID 11 (C): H 8.510 8.510 7.485 1.025 RESID 12 (M): HA 4.097 4.097 3.867 0.230 RESID 12 (M): H 8.203 8.203 8.204 -0.001 RESID 13 (N): HA 4.469 4.469 4.830 -0.361 RESID 13 (N): H 7.819 7.819 7.935 -0.116 RESID 14 (F): HA 4.375 4.375 4.595 -0.220 RESID 14 (F): H 8.408 8.408 8.115 0.293 RESID 15 (C): HA 4.631 4.631 3.980 0.651 RESID 15 (C): H 8.416 8.416 7.985 0.431 RESID 16 (H): HA 4.628 4.628 4.560 0.068 RESID 16 (H): H 7.847 7.847 8.603 -0.756 RESID 17 (K): HA 4.268 4.268 3.844 0.424 RESID 17 (K): H 7.969 7.969 7.702 0.267 RESID 18 (D): HA 4.650 4.650 4.048 0.602 RESID 18 (D): H 8.353 8.353 6.873 1.480 RESID 19 (V): HA 4.029 4.029 2.001 2.028 RESID 19 (V): H 7.901 7.901 8.062 -0.161 RESID 20 (I): HA 4.108 4.108 3.839 0.269 RESID 20 (I): H 8.032 8.032 7.401 0.631 RESID 21 (W): HA 4.657 4.657 4.686 -0.029 RESID 21 (W): H 8.230 8.230 7.008 1.222 RESID 22 (V): HA 3.958 3.958 4.126 -0.168 RESID 22 (V): H 7.795 7.795 7.359 0.436 RESID 23 (N): HA 4.510 4.510 4.916 -0.406 RESID 23 (N): H 8.308 8.308 7.694 0.614 RESID 24 (R): HA 4.282 4.282 4.711 -0.429 RESID 24 (R): H 8.214 8.214 8.471 -0.257 N HA C CA CB H RESID 3 (C): ----- 0.015 ----- ----- ----- -0.066 RESID 4 (T): ----- -0.381 ----- ----- ----- -0.587 RESID 5 (D): ----- 0.248 ----- ----- ----- -0.100 RESID 6 (M): ----- 0.260 ----- ----- ----- 0.521 RESID 7 (S): ----- -0.154 ----- ----- ----- -0.376 RESID 8 (D): ----- 0.277 ----- ----- ----- 0.257 RESID 9 (L): ----- -0.043 ----- ----- ----- 0.238 RESID 10 (E): ----- -0.095 ----- ----- ----- -0.513 RESID 11 (C): ----- 0.026 ----- ----- ----- 1.025 RESID 12 (M): ----- 0.230 ----- ----- ----- -0.001 RESID 13 (N): ----- -0.361 ----- ----- ----- -0.116 RESID 14 (F): ----- -0.220 ----- ----- ----- 0.293 RESID 15 (C): ----- 0.651 ----- ----- ----- 0.431 RESID 16 (H): ----- 0.068 ----- ----- ----- -0.756 RESID 17 (K): ----- 0.424 ----- ----- ----- 0.267 RESID 18 (D): ----- 0.602 ----- ----- ----- 1.480 RESID 19 (V): ----- 2.028 ----- ----- ----- -0.161 RESID 20 (I): ----- 0.269 ----- ----- ----- 0.631 RESID 21 (W): ----- -0.029 ----- ----- ----- 1.222 RESID 22 (V): ----- -0.168 ----- ----- ----- 0.436 RESID 23 (N): ----- -0.406 ----- ----- ----- 0.614 RESID 24 (R): ----- -0.429 ----- ----- ----- -0.257 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 23 Average Difference: -0.124 +/- 0.513 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: 0.590 ppm Count: 23 Average Difference: -0.210 +/- 0.563 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.713 0.021 RESID 2 (S): H 8.942 8.942 8.565 0.377 RESID 3 (C): HA 4.897 4.897 4.688 0.209 RESID 3 (C): H 8.728 8.728 9.049 -0.321 RESID 4 (T): HA 4.104 4.104 4.411 -0.307 RESID 4 (T): H 8.058 8.058 8.667 -0.609 RESID 5 (D): HA 4.494 4.494 4.318 0.176 RESID 5 (D): H 8.871 8.871 8.693 0.178 RESID 6 (M): HA 4.630 4.630 4.576 0.054 RESID 6 (M): H 7.903 7.903 7.547 0.356 RESID 7 (S): HA 4.471 4.471 4.608 -0.137 RESID 7 (S): H 8.179 8.179 8.694 -0.515 RESID 8 (D): HA 4.385 4.385 4.106 0.279 RESID 8 (D): H 8.809 8.809 8.566 0.243 RESID 9 (L): HA 4.048 4.048 4.137 -0.089 RESID 9 (L): H 8.331 8.331 7.922 0.409 RESID 10 (E): HA 4.069 4.069 4.123 -0.054 RESID 10 (E): H 7.757 7.757 8.831 -1.074 RESID 11 (C): HA 4.585 4.585 4.833 -0.248 RESID 11 (C): H 8.510 8.510 7.560 0.950 RESID 12 (M): HA 4.097 4.097 4.249 -0.152 RESID 12 (M): H 8.203 8.203 8.094 0.109 RESID 13 (N): HA 4.469 4.469 4.530 -0.061 RESID 13 (N): H 7.819 7.819 8.251 -0.432 RESID 14 (F): HA 4.375 4.375 4.518 -0.143 RESID 14 (F): H 8.408 8.408 8.242 0.166 RESID 15 (C): HA 4.631 4.631 3.513 1.118 RESID 15 (C): H 8.416 8.416 7.563 0.853 RESID 16 (H): HA 4.628 4.628 4.849 -0.221 RESID 16 (H): H 7.847 7.847 7.759 0.088 RESID 17 (K): HA 4.268 4.268 3.960 0.308 RESID 17 (K): H 7.969 7.969 7.315 0.654 RESID 18 (D): HA 4.650 4.650 4.220 0.430 RESID 18 (D): H 8.353 8.353 8.371 -0.018 RESID 19 (V): HA 4.029 4.029 2.763 1.266 RESID 19 (V): H 7.901 7.901 7.798 0.103 RESID 20 (I): HA 4.108 4.108 3.990 0.118 RESID 20 (I): H 8.032 8.032 7.940 0.092 RESID 21 (W): HA 4.657 4.657 4.715 -0.058 RESID 21 (W): H 8.230 8.230 7.514 0.716 RESID 22 (V): HA 3.958 3.958 3.950 0.008 RESID 22 (V): H 7.795 7.795 7.487 0.308 RESID 23 (N): HA 4.510 4.510 4.469 0.041 RESID 23 (N): H 8.308 8.308 8.812 -0.504 RESID 24 (R): HA 4.282 4.282 4.574 -0.292 RESID 24 (R): H 8.214 8.214 7.692 0.522 N HA C CA CB H RESID 3 (C): ----- 0.209 ----- ----- ----- -0.321 RESID 4 (T): ----- -0.307 ----- ----- ----- -0.609 RESID 5 (D): ----- 0.176 ----- ----- ----- 0.178 RESID 6 (M): ----- 0.054 ----- ----- ----- 0.356 RESID 7 (S): ----- -0.137 ----- ----- ----- -0.515 RESID 8 (D): ----- 0.279 ----- ----- ----- 0.243 RESID 9 (L): ----- -0.089 ----- ----- ----- 0.409 RESID 10 (E): ----- -0.054 ----- ----- ----- -1.074 RESID 11 (C): ----- -0.248 ----- ----- ----- 0.950 RESID 12 (M): ----- -0.152 ----- ----- ----- 0.109 RESID 13 (N): ----- -0.061 ----- ----- ----- -0.432 RESID 14 (F): ----- -0.143 ----- ----- ----- 0.166 RESID 15 (C): ----- 1.118 ----- ----- ----- 0.853 RESID 16 (H): ----- -0.221 ----- ----- ----- 0.088 RESID 17 (K): ----- 0.308 ----- ----- ----- 0.654 RESID 18 (D): ----- 0.430 ----- ----- ----- -0.018 RESID 19 (V): ----- 1.266 ----- ----- ----- 0.103 RESID 20 (I): ----- 0.118 ----- ----- ----- 0.092 RESID 21 (W): ----- -0.058 ----- ----- ----- 0.716 RESID 22 (V): ----- 0.008 ----- ----- ----- 0.308 RESID 23 (N): ----- 0.041 ----- ----- ----- -0.504 RESID 24 (R): ----- -0.292 ----- ----- ----- 0.522 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 23 Average Difference: -0.099 +/- 0.396 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: 0.505 ppm Count: 23 Average Difference: -0.115 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.673 0.061 RESID 2 (S): H 8.942 8.942 8.719 0.223 RESID 3 (C): HA 4.897 4.897 4.469 0.428 RESID 3 (C): H 8.728 8.728 8.903 -0.175 RESID 4 (T): HA 4.104 4.104 4.444 -0.340 RESID 4 (T): H 8.058 8.058 8.481 -0.423 RESID 5 (D): HA 4.494 4.494 4.276 0.218 RESID 5 (D): H 8.871 8.871 8.751 0.120 RESID 6 (M): HA 4.630 4.630 4.595 0.035 RESID 6 (M): H 7.903 7.903 7.498 0.405 RESID 7 (S): HA 4.471 4.471 4.550 -0.079 RESID 7 (S): H 8.179 8.179 8.800 -0.621 RESID 8 (D): HA 4.385 4.385 4.077 0.308 RESID 8 (D): H 8.809 8.809 8.561 0.248 RESID 9 (L): HA 4.048 4.048 4.015 0.033 RESID 9 (L): H 8.331 8.331 7.999 0.332 RESID 10 (E): HA 4.069 4.069 4.110 -0.041 RESID 10 (E): H 7.757 7.757 8.743 -0.986 RESID 11 (C): HA 4.585 4.585 4.410 0.175 RESID 11 (C): H 8.510 8.510 7.650 0.860 RESID 12 (M): HA 4.097 4.097 3.941 0.156 RESID 12 (M): H 8.203 8.203 8.366 -0.163 RESID 13 (N): HA 4.469 4.469 4.510 -0.041 RESID 13 (N): H 7.819 7.819 8.380 -0.561 RESID 14 (F): HA 4.375 4.375 4.694 -0.319 RESID 14 (F): H 8.408 8.408 7.873 0.535 RESID 15 (C): HA 4.631 4.631 3.812 0.819 RESID 15 (C): H 8.416 8.416 8.043 0.373 RESID 16 (H): HA 4.628 4.628 4.446 0.182 RESID 16 (H): H 7.847 7.847 8.462 -0.615 RESID 17 (K): HA 4.268 4.268 4.272 -0.004 RESID 17 (K): H 7.969 7.969 7.808 0.161 RESID 18 (D): HA 4.650 4.650 4.704 -0.054 RESID 18 (D): H 8.353 8.353 7.591 0.762 RESID 19 (V): HA 4.029 4.029 3.653 0.376 RESID 19 (V): H 7.901 7.901 7.014 0.887 RESID 20 (I): HA 4.108 4.108 3.993 0.115 RESID 20 (I): H 8.032 8.032 8.326 -0.294 RESID 21 (W): HA 4.657 4.657 4.780 -0.123 RESID 21 (W): H 8.230 8.230 7.381 0.849 RESID 22 (V): HA 3.958 3.958 3.773 0.185 RESID 22 (V): H 7.795 7.795 7.491 0.304 RESID 23 (N): HA 4.510 4.510 4.853 -0.343 RESID 23 (N): H 8.308 8.308 8.609 -0.301 RESID 24 (R): HA 4.282 4.282 4.568 -0.286 RESID 24 (R): H 8.214 8.214 8.630 -0.416 N HA C CA CB H RESID 3 (C): ----- 0.428 ----- ----- ----- -0.175 RESID 4 (T): ----- -0.340 ----- ----- ----- -0.423 RESID 5 (D): ----- 0.218 ----- ----- ----- 0.120 RESID 6 (M): ----- 0.035 ----- ----- ----- 0.405 RESID 7 (S): ----- -0.079 ----- ----- ----- -0.621 RESID 8 (D): ----- 0.308 ----- ----- ----- 0.248 RESID 9 (L): ----- 0.033 ----- ----- ----- 0.332 RESID 10 (E): ----- -0.041 ----- ----- ----- -0.986 RESID 11 (C): ----- 0.175 ----- ----- ----- 0.860 RESID 12 (M): ----- 0.156 ----- ----- ----- -0.163 RESID 13 (N): ----- -0.041 ----- ----- ----- -0.561 RESID 14 (F): ----- -0.319 ----- ----- ----- 0.535 RESID 15 (C): ----- 0.819 ----- ----- ----- 0.373 RESID 16 (H): ----- 0.182 ----- ----- ----- -0.615 RESID 17 (K): ----- -0.004 ----- ----- ----- 0.161 RESID 18 (D): ----- -0.054 ----- ----- ----- 0.762 RESID 19 (V): ----- 0.376 ----- ----- ----- 0.887 RESID 20 (I): ----- 0.115 ----- ----- ----- -0.294 RESID 21 (W): ----- -0.123 ----- ----- ----- 0.849 RESID 22 (V): ----- 0.185 ----- ----- ----- 0.304 RESID 23 (N): ----- -0.343 ----- ----- ----- -0.301 RESID 24 (R): ----- -0.286 ----- ----- ----- -0.416 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 23 Average Difference: -0.064 +/- 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: 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: 0.528 ppm Count: 23 Average Difference: -0.065 +/- 0.536 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.734 4.734 4.824 -0.090 RESID 2 (S): H 8.942 8.942 8.541 0.401 RESID 3 (C): HA 4.897 4.897 4.754 0.143 RESID 3 (C): H 8.728 8.728 8.697 0.031 RESID 4 (T): HA 4.104 4.104 4.507 -0.403 RESID 4 (T): H 8.058 8.058 8.577 -0.519 RESID 5 (D): HA 4.494 4.494 4.343 0.151 RESID 5 (D): H 8.871 8.871 8.730 0.141 RESID 6 (M): HA 4.630 4.630 4.705 -0.075 RESID 6 (M): H 7.903 7.903 7.645 0.258 RESID 7 (S): HA 4.471 4.471 4.719 -0.248 RESID 7 (S): H 8.179 8.179 8.486 -0.307 RESID 8 (D): HA 4.385 4.385 4.471 -0.086 RESID 8 (D): H 8.809 8.809 8.849 -0.040 RESID 9 (L): HA 4.048 4.048 4.160 -0.112 RESID 9 (L): H 8.331 8.331 7.971 0.360 RESID 10 (E): HA 4.069 4.069 4.060 0.009 RESID 10 (E): H 7.757 7.757 8.217 -0.460 RESID 11 (C): HA 4.585 4.585 4.572 0.013 RESID 11 (C): H 8.510 8.510 8.401 0.109 RESID 12 (M): HA 4.097 4.097 3.471 0.626 RESID 12 (M): H 8.203 8.203 7.641 0.562 RESID 13 (N): HA 4.469 4.469 4.473 -0.004 RESID 13 (N): H 7.819 7.819 8.153 -0.334 RESID 14 (F): HA 4.375 4.375 4.351 0.024 RESID 14 (F): H 8.408 8.408 7.859 0.549 RESID 15 (C): HA 4.631 4.631 3.868 0.763 RESID 15 (C): H 8.416 8.416 7.283 1.133 RESID 16 (H): HA 4.628 4.628 4.609 0.019 RESID 16 (H): H 7.847 7.847 8.023 -0.176 RESID 17 (K): HA 4.268 4.268 4.264 0.004 RESID 17 (K): H 7.969 7.969 7.488 0.481 RESID 18 (D): HA 4.650 4.650 4.743 -0.093 RESID 18 (D): H 8.353 8.353 7.867 0.486 RESID 19 (V): HA 4.029 4.029 3.699 0.330 RESID 19 (V): H 7.901 7.901 7.869 0.032 RESID 20 (I): HA 4.108 4.108 3.980 0.128 RESID 20 (I): H 8.032 8.032 8.209 -0.177 RESID 21 (W): HA 4.657 4.657 4.769 -0.112 RESID 21 (W): H 8.230 8.230 7.749 0.481 RESID 22 (V): HA 3.958 3.958 3.727 0.231 RESID 22 (V): H 7.795 7.795 7.337 0.458 RESID 23 (N): HA 4.510 4.510 4.718 -0.208 RESID 23 (N): H 8.308 8.308 7.671 0.637 RESID 24 (R): HA 4.282 4.282 4.069 0.213 RESID 24 (R): H 8.214 8.214 8.125 0.089 N HA C CA CB H RESID 3 (C): ----- 0.143 ----- ----- ----- 0.031 RESID 4 (T): ----- -0.403 ----- ----- ----- -0.519 RESID 5 (D): ----- 0.151 ----- ----- ----- 0.141 RESID 6 (M): ----- -0.075 ----- ----- ----- 0.258 RESID 7 (S): ----- -0.248 ----- ----- ----- -0.307 RESID 8 (D): ----- -0.086 ----- ----- ----- -0.040 RESID 9 (L): ----- -0.112 ----- ----- ----- 0.360 RESID 10 (E): ----- 0.009 ----- ----- ----- -0.460 RESID 11 (C): ----- 0.013 ----- ----- ----- 0.109 RESID 12 (M): ----- 0.626 ----- ----- ----- 0.562 RESID 13 (N): ----- -0.004 ----- ----- ----- -0.334 RESID 14 (F): ----- 0.024 ----- ----- ----- 0.549 RESID 15 (C): ----- 0.763 ----- ----- ----- 1.133 RESID 16 (H): ----- 0.019 ----- ----- ----- -0.176 RESID 17 (K): ----- 0.004 ----- ----- ----- 0.481 RESID 18 (D): ----- -0.093 ----- ----- ----- 0.486 RESID 19 (V): ----- 0.330 ----- ----- ----- 0.032 RESID 20 (I): ----- 0.128 ----- ----- ----- -0.177 RESID 21 (W): ----- -0.112 ----- ----- ----- 0.481 RESID 22 (V): ----- 0.231 ----- ----- ----- 0.458 RESID 23 (N): ----- -0.208 ----- ----- ----- 0.637 RESID 24 (R): ----- 0.213 ----- ----- ----- 0.089 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 23 Average Difference: -0.053 +/- 0.261 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: 0.436 ppm Count: 23 Average Difference: -0.182 +/- 0.405 ppm