For BMRB entry 25050: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.222 -0.299 RESID 2 (C): CA 53.693 53.693 56.677 -2.984 RESID 2 (C): CB 42.729 42.729 30.063 12.666 RESID 2 (C): H 8.404 8.404 8.095 0.309 RESID 3 (I): HA 3.929 3.929 4.339 -0.410 RESID 3 (I): CA 61.148 61.148 61.139 0.009 RESID 3 (I): CB 38.040 38.040 38.979 -0.939 RESID 3 (I): H 8.924 8.924 8.476 0.448 RESID 4 (A): HA 3.969 3.969 4.399 -0.430 RESID 4 (A): CA 50.824 50.824 51.449 -0.625 RESID 4 (A): CB 20.002 20.002 20.043 -0.041 RESID 4 (A): H 7.989 7.989 8.657 -0.668 RESID 5 (K): HA 3.738 3.738 4.156 -0.418 RESID 5 (K): CA 57.064 57.064 57.123 -0.060 RESID 5 (K): CB 32.180 32.180 30.508 1.672 RESID 5 (K): H 7.690 7.690 8.433 -0.743 RESID 6 (N): HA 4.151 4.151 4.676 -0.525 RESID 6 (N): CA 54.899 54.899 54.146 0.753 RESID 6 (N): CB 36.680 36.680 40.712 -4.032 RESID 6 (N): H 9.818 9.818 8.746 1.072 RESID 7 (K): HA 4.507 4.507 4.496 0.011 RESID 7 (K): CB 32.089 32.089 33.310 -1.222 RESID 7 (K): H 7.801 7.801 7.546 0.255 RESID 8 (E): HA 4.699 4.699 4.483 0.216 RESID 8 (E): CB 36.344 36.344 30.160 6.184 RESID 8 (E): H 8.370 8.370 8.519 -0.149 RESID 9 (C): HA 4.870 4.870 4.716 0.154 RESID 9 (C): CA 53.222 53.222 58.438 -5.216 RESID 9 (C): CB 47.025 47.025 29.084 17.941 RESID 9 (C): H 8.157 8.157 8.315 -0.158 RESID 10 (A): HA 4.219 4.219 4.701 -0.482 RESID 10 (A): CA 51.034 51.034 51.354 -0.320 RESID 10 (A): CB 20.222 20.222 19.799 0.423 RESID 10 (A): H 8.169 8.169 8.210 -0.041 RESID 11 (W): HA 4.592 4.592 4.561 0.031 RESID 11 (W): CB 28.323 28.323 29.190 -0.867 RESID 11 (W): H 8.070 8.070 8.916 -0.846 RESID 12 (F): HA 4.511 4.511 4.803 -0.292 RESID 12 (F): CB 37.701 37.701 40.425 -2.724 RESID 12 (F): H 8.019 8.019 7.815 0.204 RESID 13 (S): HA 4.366 4.366 4.301 0.065 RESID 13 (S): CB 63.656 63.656 63.683 -0.027 RESID 13 (S): H 7.860 7.860 7.968 -0.108 RESID 14 (G): CA 44.585 44.585 44.850 -0.265 RESID 14 (G): H 7.866 7.866 8.619 -0.753 RESID 15 (E): HA 4.305 4.305 3.926 0.379 RESID 15 (E): CA 54.899 54.899 54.969 -0.070 RESID 15 (E): CB 30.697 30.697 31.003 -0.306 RESID 15 (E): H 7.719 7.719 7.346 0.373 RESID 16 (W): HA 4.927 4.927 5.060 -0.133 RESID 16 (W): CA 54.769 54.769 54.498 0.271 RESID 16 (W): CB 30.442 30.442 30.868 -0.426 RESID 16 (W): H 8.423 8.423 7.948 0.475 RESID 17 (C): HA 5.056 5.056 4.784 0.272 RESID 17 (C): CA 54.656 54.656 59.254 -4.598 RESID 17 (C): CB 38.961 38.961 27.711 11.250 RESID 17 (C): H 8.749 8.749 8.916 -0.167 RESID 18 (C): HA 4.486 4.486 4.470 0.016 RESID 18 (C): CB 40.878 40.878 27.501 13.377 RESID 18 (C): H 9.360 9.360 8.538 0.822 RESID 19 (G): CA 46.925 46.925 47.253 -0.328 RESID 19 (G): H 8.577 8.577 8.836 -0.259 RESID 20 (A): HA 4.445 4.445 4.489 -0.044 RESID 20 (A): CB 17.578 17.578 20.108 -2.530 RESID 20 (A): H 8.625 8.625 8.184 0.441 RESID 21 (L): HA 4.368 4.368 4.547 -0.179 RESID 21 (L): CB 42.127 42.127 43.134 -1.007 RESID 21 (L): H 7.637 7.637 7.570 0.067 RESID 22 (S): HA 4.712 4.712 4.698 0.014 RESID 22 (S): CB 65.549 65.549 65.116 0.433 RESID 22 (S): H 9.351 9.351 8.489 0.862 RESID 23 (C): HA 4.888 4.888 4.728 0.160 RESID 23 (C): CA 54.909 54.909 58.143 -3.234 RESID 23 (C): CB 39.453 39.453 26.656 12.797 RESID 23 (C): H 8.690 8.690 8.716 -0.026 RESID 24 (K): HA 4.868 4.868 4.828 0.040 RESID 24 (K): CA 54.213 54.213 54.499 -0.286 RESID 24 (K): CB 36.333 36.333 35.359 0.973 RESID 24 (K): H 9.202 9.202 8.573 0.629 RESID 25 (Y): HA 4.167 4.167 4.533 -0.366 RESID 25 (Y): CA 59.208 59.208 58.878 0.330 RESID 25 (Y): CB 37.979 37.979 39.448 -1.469 RESID 25 (Y): H 8.912 8.912 8.554 0.358 RESID 26 (S): HA 4.597 4.597 4.674 -0.077 RESID 26 (S): CB 63.103 63.103 63.199 -0.096 RESID 26 (S): H 8.099 8.099 8.583 -0.484 RESID 27 (I): HA 3.795 3.795 3.764 0.031 RESID 27 (I): CB 37.740 37.740 37.818 -0.078 RESID 27 (I): H 8.475 8.475 8.528 -0.053 RESID 28 (K): HA 4.040 4.040 4.047 -0.007 RESID 28 (K): CA 57.634 57.634 59.113 -1.479 RESID 28 (K): CB 31.955 31.955 31.673 0.282 RESID 28 (K): H 7.774 7.774 8.477 -0.703 RESID 29 (R): HA 4.195 4.195 4.386 -0.192 RESID 29 (R): CB 30.228 30.228 30.174 0.055 RESID 29 (R): H 7.301 7.301 7.520 -0.219 RESID 30 (N): HA 4.192 4.192 4.349 -0.157 RESID 30 (N): CA 54.629 54.629 54.375 0.254 RESID 30 (N): CB 36.462 36.462 36.906 -0.444 RESID 30 (N): H 8.223 8.223 8.106 0.117 RESID 31 (L): HA 4.559 4.559 4.502 0.057 RESID 31 (L): CB 46.311 46.311 46.701 -0.390 RESID 31 (L): H 7.075 7.075 7.346 -0.271 RESID 32 (K): HA 4.734 4.734 4.811 -0.077 RESID 32 (K): CB 31.938 31.938 32.511 -0.573 RESID 32 (K): H 8.248 8.248 8.234 0.014 RESID 33 (I): HA 4.992 4.992 5.076 -0.084 RESID 33 (I): CA 58.504 58.504 58.397 0.107 RESID 33 (I): H 8.480 8.480 8.234 0.246 RESID 34 (C): HA 5.108 5.108 5.436 -0.328 RESID 34 (C): CA 54.418 54.418 59.310 -4.892 RESID 34 (C): CB 39.191 39.191 27.572 11.619 RESID 34 (C): H 7.758 7.758 7.897 -0.139 N HA C CA CB H RESID 3 (I): ----- -0.410 ----- 0.009 -0.939 0.448 RESID 4 (A): ----- -0.430 ----- -0.625 -0.041 -0.668 RESID 5 (K): ----- -0.418 ----- -0.060 1.672 -0.743 RESID 6 (N): ----- -0.525 ----- 0.753 -4.032 1.072 RESID 7 (K): ----- 0.011 ----- ----- -1.222 0.255 RESID 8 (E): ----- 0.216 ----- ----- 6.184 -0.149 RESID 9 (C): ----- 0.154 ----- -5.216 17.941 -0.158 RESID 10 (A): ----- -0.482 ----- -0.320 0.423 -0.041 RESID 11 (W): ----- 0.031 ----- ----- -0.867 -0.846 RESID 12 (F): ----- -0.292 ----- ----- -2.724 0.204 RESID 13 (S): ----- 0.065 ----- ----- -0.027 -0.108 RESID 14 (G): ----- ----- ----- -0.265 ----- -0.753 RESID 15 (E): ----- 0.379 ----- -0.070 -0.306 0.373 RESID 16 (W): ----- -0.133 ----- 0.271 -0.426 0.475 RESID 17 (C): ----- 0.272 ----- -4.598 11.250 -0.167 RESID 18 (C): ----- 0.016 ----- ----- 13.377 0.822 RESID 19 (G): ----- ----- ----- -0.328 ----- -0.259 RESID 20 (A): ----- -0.044 ----- ----- -2.530 0.441 RESID 21 (L): ----- -0.179 ----- ----- -1.007 0.067 RESID 22 (S): ----- 0.014 ----- ----- 0.433 0.862 RESID 23 (C): ----- 0.160 ----- -3.234 12.797 -0.026 RESID 24 (K): ----- 0.040 ----- -0.286 0.973 0.629 RESID 25 (Y): ----- -0.366 ----- 0.330 -1.469 0.358 RESID 26 (S): ----- -0.077 ----- ----- -0.096 -0.484 RESID 27 (I): ----- 0.031 ----- ----- -0.078 -0.053 RESID 28 (K): ----- -0.007 ----- -1.479 0.282 -0.703 RESID 29 (R): ----- -0.192 ----- ----- 0.055 -0.219 RESID 30 (N): ----- -0.157 ----- 0.254 -0.444 0.117 RESID 31 (L): ----- 0.057 ----- ----- -0.390 -0.271 RESID 32 (K): ----- -0.077 ----- ----- -0.573 0.014 RESID 33 (I): ----- -0.084 ----- 0.107 ----- 0.246 RESID 34 (C): ----- -0.328 ----- -4.892 11.619 -0.139 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: 35 Average Difference: 0.052 +/- 0.259 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: 2.241 ppm Count: 19 Average Difference: 1.191 +/- 1.950 ppm DATA CS_STAT_INFO CB RMS: 6.235 ppm Count: 30 Average Difference: -2.417 +/- 5.846 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 33 Average Difference: -0.027 +/- 0.481 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.159 -0.236 RESID 2 (C): CA 53.693 53.693 56.720 -3.027 RESID 2 (C): CB 42.729 42.729 30.024 12.705 RESID 2 (C): H 8.404 8.404 8.057 0.347 RESID 3 (I): HA 3.929 3.929 4.300 -0.371 RESID 3 (I): CA 61.148 61.148 61.299 -0.151 RESID 3 (I): CB 38.040 38.040 39.050 -1.010 RESID 3 (I): H 8.924 8.924 8.441 0.483 RESID 4 (A): HA 3.969 3.969 4.398 -0.429 RESID 4 (A): CA 50.824 50.824 51.437 -0.613 RESID 4 (A): CB 20.002 20.002 20.046 -0.044 RESID 4 (A): H 7.989 7.989 8.653 -0.664 RESID 5 (K): HA 3.738 3.738 4.179 -0.441 RESID 5 (K): CA 57.064 57.064 57.108 -0.044 RESID 5 (K): CB 32.180 32.180 30.418 1.762 RESID 5 (K): H 7.690 7.690 8.509 -0.819 RESID 6 (N): HA 4.151 4.151 4.667 -0.516 RESID 6 (N): CA 54.899 54.899 54.106 0.793 RESID 6 (N): CB 36.680 36.680 40.748 -4.068 RESID 6 (N): H 9.818 9.818 8.720 1.098 RESID 7 (K): HA 4.507 4.507 4.501 0.006 RESID 7 (K): CB 32.089 32.089 33.252 -1.163 RESID 7 (K): H 7.801 7.801 7.576 0.225 RESID 8 (E): HA 4.699 4.699 4.497 0.202 RESID 8 (E): CB 36.344 36.344 30.176 6.168 RESID 8 (E): H 8.370 8.370 8.518 -0.148 RESID 9 (C): HA 4.870 4.870 4.761 0.109 RESID 9 (C): CA 53.222 53.222 58.524 -5.302 RESID 9 (C): CB 47.025 47.025 29.076 17.949 RESID 9 (C): H 8.157 8.157 8.174 -0.017 RESID 10 (A): HA 4.219 4.219 4.745 -0.526 RESID 10 (A): CA 51.034 51.034 51.195 -0.161 RESID 10 (A): CB 20.222 20.222 19.942 0.280 RESID 10 (A): H 8.169 8.169 8.244 -0.075 RESID 11 (W): HA 4.592 4.592 4.559 0.033 RESID 11 (W): CB 28.323 28.323 29.198 -0.875 RESID 11 (W): H 8.070 8.070 8.927 -0.857 RESID 12 (F): HA 4.511 4.511 4.791 -0.280 RESID 12 (F): CB 37.701 37.701 40.398 -2.697 RESID 12 (F): H 8.019 8.019 7.805 0.214 RESID 13 (S): HA 4.366 4.366 4.321 0.045 RESID 13 (S): CB 63.656 63.656 63.785 -0.129 RESID 13 (S): H 7.860 7.860 7.992 -0.132 RESID 14 (G): CA 44.585 44.585 44.678 -0.093 RESID 14 (G): H 7.866 7.866 8.526 -0.660 RESID 15 (E): HA 4.305 4.305 3.980 0.325 RESID 15 (E): CA 54.899 54.899 54.791 0.108 RESID 15 (E): CB 30.697 30.697 31.218 -0.521 RESID 15 (E): H 7.719 7.719 7.536 0.183 RESID 16 (W): HA 4.927 4.927 5.073 -0.146 RESID 16 (W): CA 54.769 54.769 55.042 -0.273 RESID 16 (W): CB 30.442 30.442 31.289 -0.847 RESID 16 (W): H 8.423 8.423 7.926 0.497 RESID 17 (C): HA 5.056 5.056 4.810 0.246 RESID 17 (C): CA 54.656 54.656 59.284 -4.628 RESID 17 (C): CB 38.961 38.961 27.545 11.416 RESID 17 (C): H 8.749 8.749 8.952 -0.203 RESID 18 (C): HA 4.486 4.486 4.424 0.062 RESID 18 (C): CB 40.878 40.878 27.375 13.503 RESID 18 (C): H 9.360 9.360 8.532 0.828 RESID 19 (G): CA 46.925 46.925 47.186 -0.261 RESID 19 (G): H 8.577 8.577 8.833 -0.256 RESID 20 (A): HA 4.445 4.445 4.501 -0.056 RESID 20 (A): CB 17.578 17.578 20.085 -2.507 RESID 20 (A): H 8.625 8.625 8.195 0.430 RESID 21 (L): HA 4.368 4.368 4.580 -0.212 RESID 21 (L): CB 42.127 42.127 43.037 -0.910 RESID 21 (L): H 7.637 7.637 7.584 0.053 RESID 22 (S): HA 4.712 4.712 4.673 0.039 RESID 22 (S): CB 65.549 65.549 65.587 -0.038 RESID 22 (S): H 9.351 9.351 8.319 1.032 RESID 23 (C): HA 4.888 4.888 4.706 0.182 RESID 23 (C): CA 54.909 54.909 58.157 -3.248 RESID 23 (C): CB 39.453 39.453 26.363 13.090 RESID 23 (C): H 8.690 8.690 8.740 -0.050 RESID 24 (K): HA 4.868 4.868 4.793 0.075 RESID 24 (K): CA 54.213 54.213 54.040 0.173 RESID 24 (K): CB 36.333 36.333 34.757 1.576 RESID 24 (K): H 9.202 9.202 8.221 0.981 RESID 25 (Y): HA 4.167 4.167 4.510 -0.343 RESID 25 (Y): CA 59.208 59.208 58.929 0.279 RESID 25 (Y): CB 37.979 37.979 39.531 -1.552 RESID 25 (Y): H 8.912 8.912 8.523 0.389 RESID 26 (S): HA 4.597 4.597 4.675 -0.078 RESID 26 (S): CB 63.103 63.103 62.949 0.154 RESID 26 (S): H 8.099 8.099 8.555 -0.456 RESID 27 (I): HA 3.795 3.795 3.767 0.028 RESID 27 (I): CB 37.740 37.740 37.740 0.000 RESID 27 (I): H 8.475 8.475 8.531 -0.056 RESID 28 (K): HA 4.040 4.040 4.064 -0.024 RESID 28 (K): CA 57.634 57.634 58.916 -1.282 RESID 28 (K): CB 31.955 31.955 31.544 0.411 RESID 28 (K): H 7.774 7.774 8.478 -0.704 RESID 29 (R): HA 4.195 4.195 4.444 -0.249 RESID 29 (R): CB 30.228 30.228 30.428 -0.200 RESID 29 (R): H 7.301 7.301 7.479 -0.178 RESID 30 (N): HA 4.192 4.192 4.278 -0.086 RESID 30 (N): CA 54.629 54.629 54.393 0.236 RESID 30 (N): CB 36.462 36.462 36.858 -0.396 RESID 30 (N): H 8.223 8.223 8.020 0.203 RESID 31 (L): HA 4.559 4.559 4.527 0.032 RESID 31 (L): CB 46.311 46.311 46.018 0.293 RESID 31 (L): H 7.075 7.075 7.382 -0.307 RESID 32 (K): HA 4.734 4.734 4.795 -0.061 RESID 32 (K): CB 31.938 31.938 32.488 -0.550 RESID 32 (K): H 8.248 8.248 8.238 0.010 RESID 33 (I): HA 4.992 4.992 4.968 0.024 RESID 33 (I): CA 58.504 58.504 58.392 0.112 RESID 33 (I): H 8.480 8.480 8.176 0.304 RESID 34 (C): HA 5.108 5.108 5.411 -0.303 RESID 34 (C): CA 54.418 54.418 59.398 -4.980 RESID 34 (C): CB 39.191 39.191 27.709 11.482 RESID 34 (C): H 7.758 7.758 7.921 -0.163 N HA C CA CB H RESID 3 (I): ----- -0.371 ----- -0.151 -1.010 0.483 RESID 4 (A): ----- -0.429 ----- -0.613 -0.044 -0.664 RESID 5 (K): ----- -0.441 ----- -0.044 1.762 -0.819 RESID 6 (N): ----- -0.516 ----- 0.793 -4.068 1.098 RESID 7 (K): ----- 0.006 ----- ----- -1.163 0.225 RESID 8 (E): ----- 0.202 ----- ----- 6.168 -0.148 RESID 9 (C): ----- 0.109 ----- -5.302 17.949 -0.017 RESID 10 (A): ----- -0.526 ----- -0.161 0.280 -0.075 RESID 11 (W): ----- 0.033 ----- ----- -0.875 -0.857 RESID 12 (F): ----- -0.280 ----- ----- -2.697 0.214 RESID 13 (S): ----- 0.045 ----- ----- -0.129 -0.132 RESID 14 (G): ----- ----- ----- -0.093 ----- -0.660 RESID 15 (E): ----- 0.325 ----- 0.108 -0.521 0.183 RESID 16 (W): ----- -0.146 ----- -0.273 -0.847 0.497 RESID 17 (C): ----- 0.246 ----- -4.628 11.416 -0.203 RESID 18 (C): ----- 0.062 ----- ----- 13.503 0.828 RESID 19 (G): ----- ----- ----- -0.261 ----- -0.256 RESID 20 (A): ----- -0.056 ----- ----- -2.507 0.430 RESID 21 (L): ----- -0.212 ----- ----- -0.910 0.053 RESID 22 (S): ----- 0.039 ----- ----- -0.038 1.032 RESID 23 (C): ----- 0.182 ----- -3.248 13.090 -0.050 RESID 24 (K): ----- 0.075 ----- 0.173 1.576 0.981 RESID 25 (Y): ----- -0.343 ----- 0.279 -1.552 0.389 RESID 26 (S): ----- -0.078 ----- ----- 0.154 -0.456 RESID 27 (I): ----- 0.028 ----- ----- 0.000 -0.056 RESID 28 (K): ----- -0.024 ----- -1.282 0.411 -0.704 RESID 29 (R): ----- -0.249 ----- ----- -0.200 -0.178 RESID 30 (N): ----- -0.086 ----- 0.236 -0.396 0.203 RESID 31 (L): ----- 0.032 ----- ----- 0.293 -0.307 RESID 32 (K): ----- -0.061 ----- ----- -0.550 0.010 RESID 33 (I): ----- 0.024 ----- 0.112 ----- 0.304 RESID 34 (C): ----- -0.303 ----- -4.980 11.482 -0.163 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: 35 Average Difference: 0.049 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.260 ppm Count: 19 Average Difference: 1.177 +/- 1.983 ppm DATA CS_STAT_INFO CB RMS: 6.275 ppm Count: 30 Average Difference: -2.443 +/- 5.879 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 33 Average Difference: -0.046 +/- 0.511 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.245 -0.322 RESID 2 (C): CA 53.693 53.693 57.052 -3.359 RESID 2 (C): CB 42.729 42.729 29.808 12.921 RESID 2 (C): H 8.404 8.404 7.721 0.683 RESID 3 (I): HA 3.929 3.929 4.329 -0.400 RESID 3 (I): CA 61.148 61.148 61.143 0.005 RESID 3 (I): CB 38.040 38.040 38.905 -0.865 RESID 3 (I): H 8.924 8.924 8.493 0.431 RESID 4 (A): HA 3.969 3.969 4.405 -0.436 RESID 4 (A): CA 50.824 50.824 51.524 -0.700 RESID 4 (A): CB 20.002 20.002 19.889 0.113 RESID 4 (A): H 7.989 7.989 8.631 -0.642 RESID 5 (K): HA 3.738 3.738 4.130 -0.392 RESID 5 (K): CA 57.064 57.064 57.084 -0.020 RESID 5 (K): CB 32.180 32.180 30.612 1.568 RESID 5 (K): H 7.690 7.690 8.484 -0.794 RESID 6 (N): HA 4.151 4.151 4.648 -0.497 RESID 6 (N): CA 54.899 54.899 54.376 0.523 RESID 6 (N): CB 36.680 36.680 40.028 -3.348 RESID 6 (N): H 9.818 9.818 8.642 1.176 RESID 7 (K): HA 4.507 4.507 4.508 -0.001 RESID 7 (K): CB 32.089 32.089 33.387 -1.298 RESID 7 (K): H 7.801 7.801 7.628 0.173 RESID 8 (E): HA 4.699 4.699 4.456 0.243 RESID 8 (E): CB 36.344 36.344 30.138 6.206 RESID 8 (E): H 8.370 8.370 8.528 -0.158 RESID 9 (C): HA 4.870 4.870 4.726 0.144 RESID 9 (C): CA 53.222 53.222 58.534 -5.312 RESID 9 (C): CB 47.025 47.025 29.438 17.587 RESID 9 (C): H 8.157 8.157 8.340 -0.183 RESID 10 (A): HA 4.219 4.219 4.767 -0.548 RESID 10 (A): CA 51.034 51.034 51.060 -0.026 RESID 10 (A): CB 20.222 20.222 20.153 0.069 RESID 10 (A): H 8.169 8.169 8.230 -0.061 RESID 11 (W): HA 4.592 4.592 4.548 0.044 RESID 11 (W): CB 28.323 28.323 29.315 -0.992 RESID 11 (W): H 8.070 8.070 8.894 -0.824 RESID 12 (F): HA 4.511 4.511 4.803 -0.292 RESID 12 (F): CB 37.701 37.701 40.463 -2.762 RESID 12 (F): H 8.019 8.019 7.818 0.201 RESID 13 (S): HA 4.366 4.366 4.308 0.058 RESID 13 (S): CB 63.656 63.656 63.743 -0.087 RESID 13 (S): H 7.860 7.860 8.004 -0.144 RESID 14 (G): CA 44.585 44.585 44.884 -0.299 RESID 14 (G): H 7.866 7.866 8.615 -0.749 RESID 15 (E): HA 4.305 4.305 3.909 0.396 RESID 15 (E): CA 54.899 54.899 54.977 -0.078 RESID 15 (E): CB 30.697 30.697 30.994 -0.297 RESID 15 (E): H 7.719 7.719 7.334 0.385 RESID 16 (W): HA 4.927 4.927 5.067 -0.140 RESID 16 (W): CA 54.769 54.769 54.538 0.231 RESID 16 (W): CB 30.442 30.442 30.849 -0.407 RESID 16 (W): H 8.423 8.423 7.974 0.449 RESID 17 (C): HA 5.056 5.056 4.782 0.274 RESID 17 (C): CA 54.656 54.656 59.295 -4.639 RESID 17 (C): CB 38.961 38.961 27.734 11.227 RESID 17 (C): H 8.749 8.749 8.888 -0.139 RESID 18 (C): HA 4.486 4.486 4.499 -0.013 RESID 18 (C): CB 40.878 40.878 27.668 13.210 RESID 18 (C): H 9.360 9.360 8.538 0.822 RESID 19 (G): CA 46.925 46.925 47.242 -0.317 RESID 19 (G): H 8.577 8.577 8.828 -0.251 RESID 20 (A): HA 4.445 4.445 4.489 -0.044 RESID 20 (A): CB 17.578 17.578 20.044 -2.466 RESID 20 (A): H 8.625 8.625 8.175 0.450 RESID 21 (L): HA 4.368 4.368 4.567 -0.199 RESID 21 (L): CB 42.127 42.127 43.440 -1.312 RESID 21 (L): H 7.637 7.637 7.575 0.062 RESID 22 (S): HA 4.712 4.712 4.742 -0.030 RESID 22 (S): CB 65.549 65.549 65.588 -0.039 RESID 22 (S): H 9.351 9.351 8.517 0.834 RESID 23 (C): HA 4.888 4.888 4.725 0.163 RESID 23 (C): CA 54.909 54.909 58.122 -3.213 RESID 23 (C): CB 39.453 39.453 26.457 12.996 RESID 23 (C): H 8.690 8.690 8.755 -0.065 RESID 24 (K): HA 4.868 4.868 4.802 0.066 RESID 24 (K): CA 54.213 54.213 53.967 0.247 RESID 24 (K): CB 36.333 36.333 34.968 1.365 RESID 24 (K): H 9.202 9.202 8.376 0.826 RESID 25 (Y): HA 4.167 4.167 4.636 -0.469 RESID 25 (Y): CA 59.208 59.208 58.833 0.375 RESID 25 (Y): CB 37.979 37.979 39.421 -1.442 RESID 25 (Y): H 8.912 8.912 8.557 0.355 RESID 26 (S): HA 4.597 4.597 4.650 -0.053 RESID 26 (S): CB 63.103 63.103 62.993 0.110 RESID 26 (S): H 8.099 8.099 8.565 -0.466 RESID 27 (I): HA 3.795 3.795 3.700 0.095 RESID 27 (I): CB 37.740 37.740 37.767 -0.028 RESID 27 (I): H 8.475 8.475 8.431 0.044 RESID 28 (K): HA 4.040 4.040 4.056 -0.016 RESID 28 (K): CA 57.634 57.634 58.933 -1.299 RESID 28 (K): CB 31.955 31.955 31.520 0.435 RESID 28 (K): H 7.774 7.774 8.488 -0.714 RESID 29 (R): HA 4.195 4.195 4.443 -0.248 RESID 29 (R): CB 30.228 30.228 30.319 -0.091 RESID 29 (R): H 7.301 7.301 7.514 -0.213 RESID 30 (N): HA 4.192 4.192 4.322 -0.130 RESID 30 (N): CA 54.629 54.629 54.401 0.228 RESID 30 (N): CB 36.462 36.462 36.913 -0.451 RESID 30 (N): H 8.223 8.223 8.138 0.085 RESID 31 (L): HA 4.559 4.559 4.514 0.045 RESID 31 (L): CB 46.311 46.311 46.694 -0.383 RESID 31 (L): H 7.075 7.075 7.304 -0.229 RESID 32 (K): HA 4.734 4.734 4.810 -0.076 RESID 32 (K): CB 31.938 31.938 32.531 -0.593 RESID 32 (K): H 8.248 8.248 8.241 0.007 RESID 33 (I): HA 4.992 4.992 5.057 -0.065 RESID 33 (I): CA 58.504 58.504 58.429 0.075 RESID 33 (I): H 8.480 8.480 8.239 0.241 RESID 34 (C): HA 5.108 5.108 5.400 -0.292 RESID 34 (C): CA 54.418 54.418 59.423 -5.005 RESID 34 (C): CB 39.191 39.191 27.380 11.811 RESID 34 (C): H 7.758 7.758 7.879 -0.121 N HA C CA CB H RESID 3 (I): ----- -0.400 ----- 0.005 -0.865 0.431 RESID 4 (A): ----- -0.436 ----- -0.700 0.113 -0.642 RESID 5 (K): ----- -0.392 ----- -0.020 1.568 -0.794 RESID 6 (N): ----- -0.497 ----- 0.523 -3.348 1.176 RESID 7 (K): ----- -0.001 ----- ----- -1.298 0.173 RESID 8 (E): ----- 0.243 ----- ----- 6.206 -0.158 RESID 9 (C): ----- 0.144 ----- -5.312 17.587 -0.183 RESID 10 (A): ----- -0.548 ----- -0.026 0.069 -0.061 RESID 11 (W): ----- 0.044 ----- ----- -0.992 -0.824 RESID 12 (F): ----- -0.292 ----- ----- -2.762 0.201 RESID 13 (S): ----- 0.058 ----- ----- -0.087 -0.144 RESID 14 (G): ----- ----- ----- -0.299 ----- -0.749 RESID 15 (E): ----- 0.396 ----- -0.078 -0.297 0.385 RESID 16 (W): ----- -0.140 ----- 0.231 -0.407 0.449 RESID 17 (C): ----- 0.274 ----- -4.639 11.227 -0.139 RESID 18 (C): ----- -0.013 ----- ----- 13.210 0.822 RESID 19 (G): ----- ----- ----- -0.317 ----- -0.251 RESID 20 (A): ----- -0.044 ----- ----- -2.466 0.450 RESID 21 (L): ----- -0.199 ----- ----- -1.312 0.062 RESID 22 (S): ----- -0.030 ----- ----- -0.039 0.834 RESID 23 (C): ----- 0.163 ----- -3.213 12.996 -0.065 RESID 24 (K): ----- 0.066 ----- 0.247 1.365 0.826 RESID 25 (Y): ----- -0.469 ----- 0.375 -1.442 0.355 RESID 26 (S): ----- -0.053 ----- ----- 0.110 -0.466 RESID 27 (I): ----- 0.095 ----- ----- -0.028 0.044 RESID 28 (K): ----- -0.016 ----- -1.299 0.435 -0.714 RESID 29 (R): ----- -0.248 ----- ----- -0.091 -0.213 RESID 30 (N): ----- -0.130 ----- 0.228 -0.451 0.085 RESID 31 (L): ----- 0.045 ----- ----- -0.383 -0.229 RESID 32 (K): ----- -0.076 ----- ----- -0.593 0.007 RESID 33 (I): ----- -0.065 ----- 0.075 ----- 0.241 RESID 34 (C): ----- -0.292 ----- -5.005 11.811 -0.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 35 Average Difference: 0.055 +/- 0.267 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: 2.287 ppm Count: 19 Average Difference: 1.189 +/- 2.007 ppm DATA CS_STAT_INFO CB RMS: 6.222 ppm Count: 30 Average Difference: -2.425 +/- 5.828 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 33 Average Difference: -0.045 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.020 -0.097 RESID 2 (C): CA 53.693 53.693 56.713 -3.020 RESID 2 (C): CB 42.729 42.729 29.430 13.299 RESID 2 (C): H 8.404 8.404 7.576 0.828 RESID 3 (I): HA 3.929 3.929 4.350 -0.421 RESID 3 (I): CA 61.148 61.148 61.107 0.041 RESID 3 (I): CB 38.040 38.040 38.938 -0.898 RESID 3 (I): H 8.924 8.924 8.403 0.521 RESID 4 (A): HA 3.969 3.969 4.405 -0.436 RESID 4 (A): CA 50.824 50.824 51.422 -0.598 RESID 4 (A): CB 20.002 20.002 20.023 -0.020 RESID 4 (A): H 7.989 7.989 8.654 -0.665 RESID 5 (K): HA 3.738 3.738 4.164 -0.426 RESID 5 (K): CA 57.064 57.064 57.210 -0.146 RESID 5 (K): CB 32.180 32.180 30.637 1.542 RESID 5 (K): H 7.690 7.690 8.537 -0.847 RESID 6 (N): HA 4.151 4.151 4.681 -0.530 RESID 6 (N): CA 54.899 54.899 54.047 0.852 RESID 6 (N): CB 36.680 36.680 40.753 -4.073 RESID 6 (N): H 9.818 9.818 8.790 1.028 RESID 7 (K): HA 4.507 4.507 4.500 0.007 RESID 7 (K): CB 32.089 32.089 33.280 -1.191 RESID 7 (K): H 7.801 7.801 7.597 0.204 RESID 8 (E): HA 4.699 4.699 4.503 0.196 RESID 8 (E): CB 36.344 36.344 30.052 6.292 RESID 8 (E): H 8.370 8.370 8.474 -0.104 RESID 9 (C): HA 4.870 4.870 4.879 -0.009 RESID 9 (C): CA 53.222 53.222 56.618 -3.396 RESID 9 (C): CB 47.025 47.025 31.345 15.680 RESID 9 (C): H 8.157 8.157 8.277 -0.120 RESID 10 (A): HA 4.219 4.219 4.811 -0.592 RESID 10 (A): CA 51.034 51.034 50.946 0.088 RESID 10 (A): CB 20.222 20.222 21.255 -1.033 RESID 10 (A): H 8.169 8.169 8.025 0.144 RESID 11 (W): HA 4.592 4.592 4.547 0.045 RESID 11 (W): CB 28.323 28.323 29.126 -0.803 RESID 11 (W): H 8.070 8.070 8.865 -0.795 RESID 12 (F): HA 4.511 4.511 4.729 -0.218 RESID 12 (F): CB 37.701 37.701 40.715 -3.014 RESID 12 (F): H 8.019 8.019 7.766 0.253 RESID 13 (S): HA 4.366 4.366 4.357 0.009 RESID 13 (S): CB 63.656 63.656 63.596 0.060 RESID 13 (S): H 7.860 7.860 7.930 -0.070 RESID 14 (G): CA 44.585 44.585 44.779 -0.194 RESID 14 (G): H 7.866 7.866 8.562 -0.696 RESID 15 (E): HA 4.305 4.305 3.960 0.345 RESID 15 (E): CA 54.899 54.899 54.626 0.273 RESID 15 (E): CB 30.697 30.697 31.058 -0.361 RESID 15 (E): H 7.719 7.719 7.384 0.335 RESID 16 (W): HA 4.927 4.927 5.124 -0.197 RESID 16 (W): CA 54.769 54.769 55.498 -0.729 RESID 16 (W): CB 30.442 30.442 31.728 -1.286 RESID 16 (W): H 8.423 8.423 7.928 0.495 RESID 17 (C): HA 5.056 5.056 4.860 0.196 RESID 17 (C): CA 54.656 54.656 59.280 -4.624 RESID 17 (C): CB 38.961 38.961 27.432 11.529 RESID 17 (C): H 8.749 8.749 8.955 -0.206 RESID 18 (C): HA 4.486 4.486 4.416 0.070 RESID 18 (C): CB 40.878 40.878 27.373 13.505 RESID 18 (C): H 9.360 9.360 8.536 0.824 RESID 19 (G): CA 46.925 46.925 47.243 -0.318 RESID 19 (G): H 8.577 8.577 8.834 -0.257 RESID 20 (A): HA 4.445 4.445 4.494 -0.049 RESID 20 (A): CB 17.578 17.578 20.088 -2.510 RESID 20 (A): H 8.625 8.625 8.194 0.431 RESID 21 (L): HA 4.368 4.368 4.664 -0.296 RESID 21 (L): CB 42.127 42.127 43.081 -0.955 RESID 21 (L): H 7.637 7.637 7.591 0.046 RESID 22 (S): HA 4.712 4.712 4.569 0.143 RESID 22 (S): CB 65.549 65.549 64.813 0.736 RESID 22 (S): H 9.351 9.351 8.162 1.189 RESID 23 (C): HA 4.888 4.888 4.874 0.014 RESID 23 (C): CA 54.909 54.909 58.409 -3.500 RESID 23 (C): CB 39.453 39.453 26.718 12.735 RESID 23 (C): H 8.690 8.690 8.514 0.176 RESID 24 (K): HA 4.868 4.868 4.896 -0.028 RESID 24 (K): CA 54.213 54.213 54.789 -0.576 RESID 24 (K): CB 36.333 36.333 36.236 0.097 RESID 24 (K): H 9.202 9.202 8.832 0.370 RESID 25 (Y): HA 4.167 4.167 4.538 -0.371 RESID 25 (Y): CA 59.208 59.208 59.137 0.071 RESID 25 (Y): CB 37.979 37.979 39.300 -1.321 RESID 25 (Y): H 8.912 8.912 8.735 0.177 RESID 26 (S): HA 4.597 4.597 4.668 -0.071 RESID 26 (S): CB 63.103 63.103 63.043 0.060 RESID 26 (S): H 8.099 8.099 8.512 -0.413 RESID 27 (I): HA 3.795 3.795 3.827 -0.032 RESID 27 (I): CB 37.740 37.740 37.809 -0.069 RESID 27 (I): H 8.475 8.475 8.538 -0.063 RESID 28 (K): HA 4.040 4.040 4.069 -0.029 RESID 28 (K): CA 57.634 57.634 59.113 -1.479 RESID 28 (K): CB 31.955 31.955 31.562 0.393 RESID 28 (K): H 7.774 7.774 8.481 -0.707 RESID 29 (R): HA 4.195 4.195 4.358 -0.163 RESID 29 (R): CB 30.228 30.228 29.497 0.731 RESID 29 (R): H 7.301 7.301 7.867 -0.566 RESID 30 (N): HA 4.192 4.192 4.294 -0.102 RESID 30 (N): CA 54.629 54.629 54.069 0.560 RESID 30 (N): CB 36.462 36.462 36.695 -0.233 RESID 30 (N): H 8.223 8.223 7.873 0.350 RESID 31 (L): HA 4.559 4.559 4.517 0.042 RESID 31 (L): CB 46.311 46.311 46.986 -0.675 RESID 31 (L): H 7.075 7.075 7.563 -0.488 RESID 32 (K): HA 4.734 4.734 4.824 -0.090 RESID 32 (K): CB 31.938 31.938 32.801 -0.863 RESID 32 (K): H 8.248 8.248 8.211 0.037 RESID 33 (I): HA 4.992 4.992 5.069 -0.077 RESID 33 (I): CA 58.504 58.504 58.390 0.114 RESID 33 (I): H 8.480 8.480 8.354 0.126 RESID 34 (C): HA 5.108 5.108 5.393 -0.285 RESID 34 (C): CA 54.418 54.418 59.718 -5.300 RESID 34 (C): CB 39.191 39.191 27.172 12.019 RESID 34 (C): H 7.758 7.758 7.952 -0.194 N HA C CA CB H RESID 3 (I): ----- -0.421 ----- 0.041 -0.898 0.521 RESID 4 (A): ----- -0.436 ----- -0.598 -0.020 -0.665 RESID 5 (K): ----- -0.426 ----- -0.146 1.542 -0.847 RESID 6 (N): ----- -0.530 ----- 0.852 -4.073 1.028 RESID 7 (K): ----- 0.007 ----- ----- -1.191 0.204 RESID 8 (E): ----- 0.196 ----- ----- 6.292 -0.104 RESID 9 (C): ----- -0.009 ----- -3.396 15.680 -0.120 RESID 10 (A): ----- -0.592 ----- 0.088 -1.033 0.144 RESID 11 (W): ----- 0.045 ----- ----- -0.803 -0.795 RESID 12 (F): ----- -0.218 ----- ----- -3.014 0.253 RESID 13 (S): ----- 0.009 ----- ----- 0.060 -0.070 RESID 14 (G): ----- ----- ----- -0.194 ----- -0.696 RESID 15 (E): ----- 0.345 ----- 0.273 -0.361 0.335 RESID 16 (W): ----- -0.197 ----- -0.729 -1.286 0.495 RESID 17 (C): ----- 0.196 ----- -4.624 11.529 -0.206 RESID 18 (C): ----- 0.070 ----- ----- 13.505 0.824 RESID 19 (G): ----- ----- ----- -0.318 ----- -0.257 RESID 20 (A): ----- -0.049 ----- ----- -2.510 0.431 RESID 21 (L): ----- -0.296 ----- ----- -0.955 0.046 RESID 22 (S): ----- 0.143 ----- ----- 0.736 1.189 RESID 23 (C): ----- 0.014 ----- -3.500 12.735 0.176 RESID 24 (K): ----- -0.028 ----- -0.576 0.097 0.370 RESID 25 (Y): ----- -0.371 ----- 0.071 -1.321 0.177 RESID 26 (S): ----- -0.071 ----- ----- 0.060 -0.413 RESID 27 (I): ----- -0.032 ----- ----- -0.069 -0.063 RESID 28 (K): ----- -0.029 ----- -1.479 0.393 -0.707 RESID 29 (R): ----- -0.163 ----- ----- 0.731 -0.566 RESID 30 (N): ----- -0.102 ----- 0.560 -0.233 0.350 RESID 31 (L): ----- 0.042 ----- ----- -0.675 -0.488 RESID 32 (K): ----- -0.090 ----- ----- -0.863 0.037 RESID 33 (I): ----- -0.077 ----- 0.114 ----- 0.126 RESID 34 (C): ----- -0.285 ----- -5.300 12.019 -0.194 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 35 Average Difference: 0.064 +/- 0.253 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: 2.141 ppm Count: 19 Average Difference: 1.152 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 6.136 ppm Count: 30 Average Difference: -2.312 +/- 5.781 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 33 Average Difference: -0.041 +/- 0.523 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.180 -0.257 RESID 2 (C): CA 53.693 53.693 56.578 -2.885 RESID 2 (C): CB 42.729 42.729 29.975 12.754 RESID 2 (C): H 8.404 8.404 7.939 0.465 RESID 3 (I): HA 3.929 3.929 4.336 -0.407 RESID 3 (I): CA 61.148 61.148 61.097 0.051 RESID 3 (I): CB 38.040 38.040 38.974 -0.933 RESID 3 (I): H 8.924 8.924 8.401 0.523 RESID 4 (A): HA 3.969 3.969 4.410 -0.441 RESID 4 (A): CA 50.824 50.824 51.502 -0.678 RESID 4 (A): CB 20.002 20.002 19.886 0.116 RESID 4 (A): H 7.989 7.989 8.632 -0.643 RESID 5 (K): HA 3.738 3.738 4.150 -0.412 RESID 5 (K): CA 57.064 57.064 57.185 -0.121 RESID 5 (K): CB 32.180 32.180 30.655 1.525 RESID 5 (K): H 7.690 7.690 8.609 -0.919 RESID 6 (N): HA 4.151 4.151 4.652 -0.501 RESID 6 (N): CA 54.899 54.899 54.046 0.853 RESID 6 (N): CB 36.680 36.680 40.168 -3.488 RESID 6 (N): H 9.818 9.818 8.647 1.171 RESID 7 (K): HA 4.507 4.507 4.528 -0.021 RESID 7 (K): CB 32.089 32.089 33.323 -1.234 RESID 7 (K): H 7.801 7.801 7.733 0.068 RESID 8 (E): HA 4.699 4.699 4.479 0.220 RESID 8 (E): CB 36.344 36.344 30.020 6.324 RESID 8 (E): H 8.370 8.370 8.459 -0.089 RESID 9 (C): HA 4.870 4.870 4.867 0.003 RESID 9 (C): CA 53.222 53.222 56.728 -3.506 RESID 9 (C): CB 47.025 47.025 31.248 15.777 RESID 9 (C): H 8.157 8.157 8.388 -0.231 RESID 10 (A): HA 4.219 4.219 4.905 -0.686 RESID 10 (A): CA 51.034 51.034 50.916 0.118 RESID 10 (A): CB 20.222 20.222 21.099 -0.876 RESID 10 (A): H 8.169 8.169 8.021 0.148 RESID 11 (W): HA 4.592 4.592 4.571 0.021 RESID 11 (W): CB 28.323 28.323 29.071 -0.748 RESID 11 (W): H 8.070 8.070 8.930 -0.860 RESID 12 (F): HA 4.511 4.511 4.909 -0.398 RESID 12 (F): CB 37.701 37.701 40.214 -2.513 RESID 12 (F): H 8.019 8.019 7.885 0.134 RESID 13 (S): HA 4.366 4.366 4.334 0.032 RESID 13 (S): CB 63.656 63.656 63.684 -0.029 RESID 13 (S): H 7.860 7.860 8.096 -0.236 RESID 14 (G): CA 44.585 44.585 44.758 -0.173 RESID 14 (G): H 7.866 7.866 8.615 -0.749 RESID 15 (E): HA 4.305 4.305 3.920 0.385 RESID 15 (E): CA 54.899 54.899 54.990 -0.091 RESID 15 (E): CB 30.697 30.697 31.183 -0.486 RESID 15 (E): H 7.719 7.719 7.332 0.387 RESID 16 (W): HA 4.927 4.927 5.078 -0.151 RESID 16 (W): CA 54.769 54.769 54.805 -0.036 RESID 16 (W): CB 30.442 30.442 31.183 -0.741 RESID 16 (W): H 8.423 8.423 7.939 0.484 RESID 17 (C): HA 5.056 5.056 4.839 0.217 RESID 17 (C): CA 54.656 54.656 59.273 -4.617 RESID 17 (C): CB 38.961 38.961 27.545 11.416 RESID 17 (C): H 8.749 8.749 8.960 -0.211 RESID 18 (C): HA 4.486 4.486 4.407 0.079 RESID 18 (C): CB 40.878 40.878 27.413 13.465 RESID 18 (C): H 9.360 9.360 8.528 0.832 RESID 19 (G): CA 46.925 46.925 47.241 -0.316 RESID 19 (G): H 8.577 8.577 8.830 -0.253 RESID 20 (A): HA 4.445 4.445 4.488 -0.043 RESID 20 (A): CB 17.578 17.578 20.117 -2.539 RESID 20 (A): H 8.625 8.625 8.188 0.437 RESID 21 (L): HA 4.368 4.368 4.595 -0.227 RESID 21 (L): CB 42.127 42.127 42.989 -0.862 RESID 21 (L): H 7.637 7.637 7.581 0.056 RESID 22 (S): HA 4.712 4.712 4.586 0.126 RESID 22 (S): CB 65.549 65.549 64.825 0.724 RESID 22 (S): H 9.351 9.351 8.240 1.111 RESID 23 (C): HA 4.888 4.888 4.848 0.041 RESID 23 (C): CA 54.909 54.909 58.587 -3.678 RESID 23 (C): CB 39.453 39.453 26.663 12.790 RESID 23 (C): H 8.690 8.690 8.546 0.144 RESID 24 (K): HA 4.868 4.868 4.867 0.001 RESID 24 (K): CA 54.213 54.213 54.661 -0.448 RESID 24 (K): CB 36.333 36.333 35.907 0.426 RESID 24 (K): H 9.202 9.202 8.813 0.389 RESID 25 (Y): HA 4.167 4.167 4.553 -0.386 RESID 25 (Y): CA 59.208 59.208 59.001 0.207 RESID 25 (Y): CB 37.979 37.979 39.142 -1.163 RESID 25 (Y): H 8.912 8.912 8.821 0.091 RESID 26 (S): HA 4.597 4.597 4.620 -0.023 RESID 26 (S): CB 63.103 63.103 63.055 0.048 RESID 26 (S): H 8.099 8.099 8.398 -0.299 RESID 27 (I): HA 3.795 3.795 3.685 0.110 RESID 27 (I): CB 37.740 37.740 37.762 -0.022 RESID 27 (I): H 8.475 8.475 8.359 0.116 RESID 28 (K): HA 4.040 4.040 4.046 -0.006 RESID 28 (K): CA 57.634 57.634 59.106 -1.472 RESID 28 (K): CB 31.955 31.955 31.608 0.347 RESID 28 (K): H 7.774 7.774 8.442 -0.668 RESID 29 (R): HA 4.195 4.195 4.332 -0.137 RESID 29 (R): CB 30.228 30.228 30.089 0.139 RESID 29 (R): H 7.301 7.301 7.442 -0.141 RESID 30 (N): HA 4.192 4.192 4.328 -0.136 RESID 30 (N): CA 54.629 54.629 54.087 0.542 RESID 30 (N): CB 36.462 36.462 36.625 -0.163 RESID 30 (N): H 8.223 8.223 7.960 0.263 RESID 31 (L): HA 4.559 4.559 4.507 0.052 RESID 31 (L): CB 46.311 46.311 46.319 -0.008 RESID 31 (L): H 7.075 7.075 7.344 -0.269 RESID 32 (K): HA 4.734 4.734 4.667 0.067 RESID 32 (K): CB 31.938 31.938 32.819 -0.881 RESID 32 (K): H 8.248 8.248 8.218 0.030 RESID 33 (I): HA 4.992 4.992 5.122 -0.130 RESID 33 (I): CA 58.504 58.504 58.391 0.113 RESID 33 (I): H 8.480 8.480 8.338 0.142 RESID 34 (C): HA 5.108 5.108 5.362 -0.254 RESID 34 (C): CA 54.418 54.418 59.703 -5.285 RESID 34 (C): CB 39.191 39.191 27.150 12.041 RESID 34 (C): H 7.758 7.758 7.958 -0.200 N HA C CA CB H RESID 3 (I): ----- -0.407 ----- 0.051 -0.933 0.523 RESID 4 (A): ----- -0.441 ----- -0.678 0.116 -0.643 RESID 5 (K): ----- -0.412 ----- -0.121 1.525 -0.919 RESID 6 (N): ----- -0.501 ----- 0.853 -3.488 1.171 RESID 7 (K): ----- -0.021 ----- ----- -1.234 0.068 RESID 8 (E): ----- 0.220 ----- ----- 6.324 -0.089 RESID 9 (C): ----- 0.003 ----- -3.506 15.777 -0.231 RESID 10 (A): ----- -0.686 ----- 0.118 -0.876 0.148 RESID 11 (W): ----- 0.021 ----- ----- -0.748 -0.860 RESID 12 (F): ----- -0.398 ----- ----- -2.513 0.134 RESID 13 (S): ----- 0.032 ----- ----- -0.029 -0.236 RESID 14 (G): ----- ----- ----- -0.173 ----- -0.749 RESID 15 (E): ----- 0.385 ----- -0.091 -0.486 0.387 RESID 16 (W): ----- -0.151 ----- -0.036 -0.741 0.484 RESID 17 (C): ----- 0.217 ----- -4.617 11.416 -0.211 RESID 18 (C): ----- 0.079 ----- ----- 13.465 0.832 RESID 19 (G): ----- ----- ----- -0.316 ----- -0.253 RESID 20 (A): ----- -0.043 ----- ----- -2.539 0.437 RESID 21 (L): ----- -0.227 ----- ----- -0.862 0.056 RESID 22 (S): ----- 0.126 ----- ----- 0.724 1.111 RESID 23 (C): ----- 0.041 ----- -3.678 12.790 0.144 RESID 24 (K): ----- 0.001 ----- -0.448 0.426 0.389 RESID 25 (Y): ----- -0.386 ----- 0.207 -1.163 0.091 RESID 26 (S): ----- -0.023 ----- ----- 0.048 -0.299 RESID 27 (I): ----- 0.110 ----- ----- -0.022 0.116 RESID 28 (K): ----- -0.006 ----- -1.472 0.347 -0.668 RESID 29 (R): ----- -0.137 ----- ----- 0.139 -0.141 RESID 30 (N): ----- -0.136 ----- 0.542 -0.163 0.263 RESID 31 (L): ----- 0.052 ----- ----- -0.008 -0.269 RESID 32 (K): ----- 0.067 ----- ----- -0.881 0.030 RESID 33 (I): ----- -0.130 ----- 0.113 ----- 0.142 RESID 34 (C): ----- -0.254 ----- -5.285 12.041 -0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 35 Average Difference: 0.059 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.146 ppm Count: 19 Average Difference: 1.128 +/- 1.875 ppm DATA CS_STAT_INFO CB RMS: 6.075 ppm Count: 30 Average Difference: -2.374 +/- 5.688 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 33 Average Difference: -0.037 +/- 0.503 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 4.873 0.050 RESID 2 (C): CA 53.693 53.693 56.984 -3.291 RESID 2 (C): CB 42.729 42.729 29.771 12.958 RESID 2 (C): H 8.404 8.404 8.181 0.223 RESID 3 (I): HA 3.929 3.929 4.307 -0.378 RESID 3 (I): CA 61.148 61.148 61.368 -0.220 RESID 3 (I): CB 38.040 38.040 38.713 -0.673 RESID 3 (I): H 8.924 8.924 8.476 0.448 RESID 4 (A): HA 3.969 3.969 4.400 -0.431 RESID 4 (A): CA 50.824 50.824 51.423 -0.599 RESID 4 (A): CB 20.002 20.002 20.053 -0.051 RESID 4 (A): H 7.989 7.989 8.658 -0.669 RESID 5 (K): HA 3.738 3.738 4.169 -0.431 RESID 5 (K): CA 57.064 57.064 57.180 -0.116 RESID 5 (K): CB 32.180 32.180 30.563 1.617 RESID 5 (K): H 7.690 7.690 8.538 -0.848 RESID 6 (N): HA 4.151 4.151 4.636 -0.485 RESID 6 (N): CA 54.899 54.899 54.022 0.877 RESID 6 (N): CB 36.680 36.680 40.235 -3.555 RESID 6 (N): H 9.818 9.818 8.634 1.184 RESID 7 (K): HA 4.507 4.507 4.512 -0.005 RESID 7 (K): CB 32.089 32.089 33.336 -1.247 RESID 7 (K): H 7.801 7.801 7.694 0.107 RESID 8 (E): HA 4.699 4.699 4.561 0.138 RESID 8 (E): CB 36.344 36.344 30.243 6.101 RESID 8 (E): H 8.370 8.370 8.517 -0.147 RESID 9 (C): HA 4.870 4.870 4.896 -0.026 RESID 9 (C): CA 53.222 53.222 56.197 -2.975 RESID 9 (C): CB 47.025 47.025 30.243 16.782 RESID 9 (C): H 8.157 8.157 7.964 0.193 RESID 10 (A): HA 4.219 4.219 4.686 -0.467 RESID 10 (A): CA 51.034 51.034 50.862 0.172 RESID 10 (A): CB 20.222 20.222 20.410 -0.188 RESID 10 (A): H 8.169 8.169 8.262 -0.093 RESID 11 (W): HA 4.592 4.592 4.388 0.204 RESID 11 (W): CB 28.323 28.323 29.128 -0.805 RESID 11 (W): H 8.070 8.070 8.863 -0.793 RESID 12 (F): HA 4.511 4.511 4.794 -0.283 RESID 12 (F): CB 37.701 37.701 40.188 -2.487 RESID 12 (F): H 8.019 8.019 7.773 0.246 RESID 13 (S): HA 4.366 4.366 4.341 0.025 RESID 13 (S): CB 63.656 63.656 63.870 -0.214 RESID 13 (S): H 7.860 7.860 8.129 -0.269 RESID 14 (G): CA 44.585 44.585 44.959 -0.374 RESID 14 (G): H 7.866 7.866 8.616 -0.750 RESID 15 (E): HA 4.305 4.305 4.705 -0.400 RESID 15 (E): CA 54.899 54.899 55.246 -0.347 RESID 15 (E): CB 30.697 30.697 31.601 -0.904 RESID 15 (E): H 7.719 7.719 7.486 0.233 RESID 16 (W): HA 4.927 4.927 5.050 -0.123 RESID 16 (W): CA 54.769 54.769 56.376 -1.607 RESID 16 (W): CB 30.442 30.442 31.548 -1.106 RESID 16 (W): H 8.423 8.423 8.224 0.199 RESID 17 (C): HA 5.056 5.056 5.034 0.022 RESID 17 (C): CA 54.656 54.656 58.977 -4.321 RESID 17 (C): CB 38.961 38.961 27.525 11.436 RESID 17 (C): H 8.749 8.749 8.871 -0.122 RESID 18 (C): HA 4.486 4.486 4.456 0.030 RESID 18 (C): CB 40.878 40.878 27.657 13.220 RESID 18 (C): H 9.360 9.360 8.565 0.795 RESID 19 (G): CA 46.925 46.925 47.166 -0.241 RESID 19 (G): H 8.577 8.577 8.805 -0.228 RESID 20 (A): HA 4.445 4.445 4.547 -0.102 RESID 20 (A): CB 17.578 17.578 19.987 -2.409 RESID 20 (A): H 8.625 8.625 8.190 0.435 RESID 21 (L): HA 4.368 4.368 4.648 -0.280 RESID 21 (L): CB 42.127 42.127 43.200 -1.073 RESID 21 (L): H 7.637 7.637 7.599 0.038 RESID 22 (S): HA 4.712 4.712 4.638 0.074 RESID 22 (S): CB 65.549 65.549 65.294 0.255 RESID 22 (S): H 9.351 9.351 8.143 1.208 RESID 23 (C): HA 4.888 4.888 4.593 0.295 RESID 23 (C): CA 54.909 54.909 58.357 -3.448 RESID 23 (C): CB 39.453 39.453 26.053 13.400 RESID 23 (C): H 8.690 8.690 8.492 0.198 RESID 24 (K): HA 4.868 4.868 4.783 0.085 RESID 24 (K): CA 54.213 54.213 54.073 0.140 RESID 24 (K): CB 36.333 36.333 34.788 1.545 RESID 24 (K): H 9.202 9.202 8.229 0.973 RESID 25 (Y): HA 4.167 4.167 4.485 -0.318 RESID 25 (Y): CA 59.208 59.208 58.884 0.324 RESID 25 (Y): CB 37.979 37.979 39.587 -1.608 RESID 25 (Y): H 8.912 8.912 8.554 0.358 RESID 26 (S): HA 4.597 4.597 4.633 -0.036 RESID 26 (S): CB 63.103 63.103 63.066 0.037 RESID 26 (S): H 8.099 8.099 8.512 -0.413 RESID 27 (I): HA 3.795 3.795 3.761 0.034 RESID 27 (I): CB 37.740 37.740 37.715 0.025 RESID 27 (I): H 8.475 8.475 8.457 0.018 RESID 28 (K): HA 4.040 4.040 4.043 -0.003 RESID 28 (K): CA 57.634 57.634 59.111 -1.477 RESID 28 (K): CB 31.955 31.955 31.612 0.343 RESID 28 (K): H 7.774 7.774 8.435 -0.661 RESID 29 (R): HA 4.195 4.195 4.353 -0.158 RESID 29 (R): CB 30.228 30.228 30.049 0.179 RESID 29 (R): H 7.301 7.301 7.463 -0.162 RESID 30 (N): HA 4.192 4.192 4.303 -0.111 RESID 30 (N): CA 54.629 54.629 54.224 0.405 RESID 30 (N): CB 36.462 36.462 36.596 -0.134 RESID 30 (N): H 8.223 8.223 8.019 0.204 RESID 31 (L): HA 4.559 4.559 4.602 -0.043 RESID 31 (L): CB 46.311 46.311 46.139 0.172 RESID 31 (L): H 7.075 7.075 7.397 -0.322 RESID 32 (K): HA 4.734 4.734 4.782 -0.048 RESID 32 (K): CB 31.938 31.938 32.527 -0.589 RESID 32 (K): H 8.248 8.248 8.221 0.027 RESID 33 (I): HA 4.992 4.992 4.936 0.056 RESID 33 (I): CA 58.504 58.504 58.431 0.073 RESID 33 (I): H 8.480 8.480 8.165 0.315 RESID 34 (C): HA 5.108 5.108 5.358 -0.250 RESID 34 (C): CA 54.418 54.418 59.380 -4.962 RESID 34 (C): CB 39.191 39.191 27.672 11.519 RESID 34 (C): H 7.758 7.758 7.921 -0.163 N HA C CA CB H RESID 3 (I): ----- -0.378 ----- -0.220 -0.673 0.448 RESID 4 (A): ----- -0.431 ----- -0.599 -0.051 -0.669 RESID 5 (K): ----- -0.431 ----- -0.116 1.617 -0.848 RESID 6 (N): ----- -0.485 ----- 0.877 -3.555 1.184 RESID 7 (K): ----- -0.005 ----- ----- -1.247 0.107 RESID 8 (E): ----- 0.138 ----- ----- 6.101 -0.147 RESID 9 (C): ----- -0.026 ----- -2.975 16.782 0.193 RESID 10 (A): ----- -0.467 ----- 0.172 -0.188 -0.093 RESID 11 (W): ----- 0.204 ----- ----- -0.805 -0.793 RESID 12 (F): ----- -0.283 ----- ----- -2.487 0.246 RESID 13 (S): ----- 0.025 ----- ----- -0.214 -0.269 RESID 14 (G): ----- ----- ----- -0.374 ----- -0.750 RESID 15 (E): ----- -0.400 ----- -0.347 -0.904 0.233 RESID 16 (W): ----- -0.123 ----- -1.607 -1.106 0.199 RESID 17 (C): ----- 0.022 ----- -4.321 11.436 -0.122 RESID 18 (C): ----- 0.030 ----- ----- 13.220 0.795 RESID 19 (G): ----- ----- ----- -0.241 ----- -0.228 RESID 20 (A): ----- -0.102 ----- ----- -2.409 0.435 RESID 21 (L): ----- -0.280 ----- ----- -1.073 0.038 RESID 22 (S): ----- 0.074 ----- ----- 0.255 1.208 RESID 23 (C): ----- 0.295 ----- -3.448 13.400 0.198 RESID 24 (K): ----- 0.085 ----- 0.140 1.545 0.973 RESID 25 (Y): ----- -0.318 ----- 0.324 -1.608 0.358 RESID 26 (S): ----- -0.036 ----- ----- 0.037 -0.413 RESID 27 (I): ----- 0.034 ----- ----- 0.025 0.018 RESID 28 (K): ----- -0.003 ----- -1.477 0.343 -0.661 RESID 29 (R): ----- -0.158 ----- ----- 0.179 -0.162 RESID 30 (N): ----- -0.111 ----- 0.405 -0.134 0.204 RESID 31 (L): ----- -0.043 ----- ----- 0.172 -0.322 RESID 32 (K): ----- -0.048 ----- ----- -0.589 0.027 RESID 33 (I): ----- 0.056 ----- 0.073 ----- 0.315 RESID 34 (C): ----- -0.250 ----- -4.962 11.519 -0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 35 Average Difference: 0.065 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.071 ppm Count: 19 Average Difference: 1.157 +/- 1.764 ppm DATA CS_STAT_INFO CB RMS: 6.173 ppm Count: 30 Average Difference: -2.418 +/- 5.777 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 33 Average Difference: -0.053 +/- 0.518 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.181 -0.258 RESID 2 (C): CA 53.693 53.693 56.968 -3.275 RESID 2 (C): CB 42.729 42.729 30.196 12.533 RESID 2 (C): H 8.404 8.404 8.057 0.347 RESID 3 (I): HA 3.929 3.929 4.285 -0.356 RESID 3 (I): CA 61.148 61.148 61.296 -0.148 RESID 3 (I): CB 38.040 38.040 38.414 -0.374 RESID 3 (I): H 8.924 8.924 8.352 0.572 RESID 4 (A): HA 3.969 3.969 4.395 -0.426 RESID 4 (A): CA 50.824 50.824 51.447 -0.622 RESID 4 (A): CB 20.002 20.002 20.066 -0.064 RESID 4 (A): H 7.989 7.989 8.644 -0.655 RESID 5 (K): HA 3.738 3.738 4.158 -0.420 RESID 5 (K): CA 57.064 57.064 57.077 -0.013 RESID 5 (K): CB 32.180 32.180 30.430 1.750 RESID 5 (K): H 7.690 7.690 8.465 -0.775 RESID 6 (N): HA 4.151 4.151 4.637 -0.486 RESID 6 (N): CA 54.899 54.899 54.033 0.866 RESID 6 (N): CB 36.680 36.680 40.173 -3.493 RESID 6 (N): H 9.818 9.818 8.668 1.150 RESID 7 (K): HA 4.507 4.507 4.520 -0.013 RESID 7 (K): CB 32.089 32.089 33.441 -1.352 RESID 7 (K): H 7.801 7.801 7.728 0.073 RESID 8 (E): HA 4.699 4.699 4.495 0.204 RESID 8 (E): CB 36.344 36.344 30.179 6.165 RESID 8 (E): H 8.370 8.370 8.541 -0.171 RESID 9 (C): HA 4.870 4.870 4.934 -0.064 RESID 9 (C): CA 53.222 53.222 56.605 -3.383 RESID 9 (C): CB 47.025 47.025 30.361 16.664 RESID 9 (C): H 8.157 8.157 8.273 -0.116 RESID 10 (A): HA 4.219 4.219 4.729 -0.510 RESID 10 (A): CA 51.034 51.034 50.834 0.200 RESID 10 (A): CB 20.222 20.222 21.203 -0.981 RESID 10 (A): H 8.169 8.169 8.263 -0.094 RESID 11 (W): HA 4.592 4.592 4.466 0.126 RESID 11 (W): CB 28.323 28.323 29.344 -1.021 RESID 11 (W): H 8.070 8.070 8.844 -0.774 RESID 12 (F): HA 4.511 4.511 4.736 -0.225 RESID 12 (F): CB 37.701 37.701 40.732 -3.031 RESID 12 (F): H 8.019 8.019 7.716 0.303 RESID 13 (S): HA 4.366 4.366 4.310 0.056 RESID 13 (S): CB 63.656 63.656 63.768 -0.112 RESID 13 (S): H 7.860 7.860 8.041 -0.181 RESID 14 (G): CA 44.585 44.585 44.851 -0.266 RESID 14 (G): H 7.866 7.866 8.645 -0.779 RESID 15 (E): HA 4.305 4.305 4.127 0.178 RESID 15 (E): CA 54.899 54.899 54.613 0.286 RESID 15 (E): CB 30.697 30.697 30.972 -0.275 RESID 15 (E): H 7.719 7.719 7.571 0.148 RESID 16 (W): HA 4.927 4.927 5.139 -0.212 RESID 16 (W): CA 54.769 54.769 55.636 -0.867 RESID 16 (W): CB 30.442 30.442 31.521 -1.079 RESID 16 (W): H 8.423 8.423 8.008 0.415 RESID 17 (C): HA 5.056 5.056 4.743 0.313 RESID 17 (C): CA 54.656 54.656 59.408 -4.753 RESID 17 (C): CB 38.961 38.961 27.482 11.479 RESID 17 (C): H 8.749 8.749 8.876 -0.127 RESID 18 (C): HA 4.486 4.486 4.489 -0.003 RESID 18 (C): CB 40.878 40.878 27.649 13.229 RESID 18 (C): H 9.360 9.360 8.518 0.842 RESID 19 (G): CA 46.925 46.925 47.255 -0.330 RESID 19 (G): H 8.577 8.577 8.798 -0.221 RESID 20 (A): HA 4.445 4.445 4.495 -0.050 RESID 20 (A): CB 17.578 17.578 20.006 -2.428 RESID 20 (A): H 8.625 8.625 8.173 0.452 RESID 21 (L): HA 4.368 4.368 4.533 -0.165 RESID 21 (L): CB 42.127 42.127 43.317 -1.190 RESID 21 (L): H 7.637 7.637 7.601 0.036 RESID 22 (S): HA 4.712 4.712 4.728 -0.016 RESID 22 (S): CB 65.549 65.549 65.036 0.513 RESID 22 (S): H 9.351 9.351 8.534 0.817 RESID 23 (C): HA 4.888 4.888 4.645 0.243 RESID 23 (C): CA 54.909 54.909 58.295 -3.386 RESID 23 (C): CB 39.453 39.453 26.870 12.583 RESID 23 (C): H 8.690 8.690 8.491 0.199 RESID 24 (K): HA 4.868 4.868 4.740 0.128 RESID 24 (K): CA 54.213 54.213 54.245 -0.032 RESID 24 (K): CB 36.333 36.333 35.440 0.893 RESID 24 (K): H 9.202 9.202 8.380 0.822 RESID 25 (Y): HA 4.167 4.167 4.477 -0.310 RESID 25 (Y): CA 59.208 59.208 58.898 0.310 RESID 25 (Y): CB 37.979 37.979 39.729 -1.750 RESID 25 (Y): H 8.912 8.912 8.581 0.331 RESID 26 (S): HA 4.597 4.597 4.672 -0.075 RESID 26 (S): CB 63.103 63.103 63.145 -0.042 RESID 26 (S): H 8.099 8.099 8.523 -0.424 RESID 27 (I): HA 3.795 3.795 3.826 -0.031 RESID 27 (I): CB 37.740 37.740 37.941 -0.201 RESID 27 (I): H 8.475 8.475 8.577 -0.102 RESID 28 (K): HA 4.040 4.040 4.058 -0.018 RESID 28 (K): CA 57.634 57.634 59.297 -1.663 RESID 28 (K): CB 31.955 31.955 31.568 0.387 RESID 28 (K): H 7.774 7.774 8.409 -0.635 RESID 29 (R): HA 4.195 4.195 4.372 -0.177 RESID 29 (R): CB 30.228 30.228 29.724 0.504 RESID 29 (R): H 7.301 7.301 7.966 -0.665 RESID 30 (N): HA 4.192 4.192 4.294 -0.102 RESID 30 (N): CA 54.629 54.629 54.178 0.452 RESID 30 (N): CB 36.462 36.462 36.564 -0.102 RESID 30 (N): H 8.223 8.223 7.916 0.307 RESID 31 (L): HA 4.559 4.559 4.579 -0.020 RESID 31 (L): CB 46.311 46.311 45.968 0.343 RESID 31 (L): H 7.075 7.075 7.486 -0.411 RESID 32 (K): HA 4.734 4.734 4.787 -0.053 RESID 32 (K): CB 31.938 31.938 32.740 -0.802 RESID 32 (K): H 8.248 8.248 8.233 0.015 RESID 33 (I): HA 4.992 4.992 5.048 -0.056 RESID 33 (I): CA 58.504 58.504 58.410 0.094 RESID 33 (I): H 8.480 8.480 8.181 0.299 RESID 34 (C): HA 5.108 5.108 5.292 -0.184 RESID 34 (C): CA 54.418 54.418 59.581 -5.163 RESID 34 (C): CB 39.191 39.191 27.304 11.887 RESID 34 (C): H 7.758 7.758 7.946 -0.188 N HA C CA CB H RESID 3 (I): ----- -0.356 ----- -0.148 -0.374 0.572 RESID 4 (A): ----- -0.426 ----- -0.622 -0.064 -0.655 RESID 5 (K): ----- -0.420 ----- -0.013 1.750 -0.775 RESID 6 (N): ----- -0.486 ----- 0.866 -3.493 1.150 RESID 7 (K): ----- -0.013 ----- ----- -1.352 0.073 RESID 8 (E): ----- 0.204 ----- ----- 6.165 -0.171 RESID 9 (C): ----- -0.064 ----- -3.383 16.664 -0.116 RESID 10 (A): ----- -0.510 ----- 0.200 -0.981 -0.094 RESID 11 (W): ----- 0.126 ----- ----- -1.021 -0.774 RESID 12 (F): ----- -0.225 ----- ----- -3.031 0.303 RESID 13 (S): ----- 0.056 ----- ----- -0.112 -0.181 RESID 14 (G): ----- ----- ----- -0.266 ----- -0.779 RESID 15 (E): ----- 0.178 ----- 0.286 -0.275 0.148 RESID 16 (W): ----- -0.212 ----- -0.867 -1.079 0.415 RESID 17 (C): ----- 0.313 ----- -4.753 11.479 -0.127 RESID 18 (C): ----- -0.003 ----- ----- 13.229 0.842 RESID 19 (G): ----- ----- ----- -0.330 ----- -0.221 RESID 20 (A): ----- -0.050 ----- ----- -2.428 0.452 RESID 21 (L): ----- -0.165 ----- ----- -1.190 0.036 RESID 22 (S): ----- -0.016 ----- ----- 0.513 0.817 RESID 23 (C): ----- 0.243 ----- -3.386 12.583 0.199 RESID 24 (K): ----- 0.128 ----- -0.032 0.893 0.822 RESID 25 (Y): ----- -0.310 ----- 0.310 -1.750 0.331 RESID 26 (S): ----- -0.075 ----- ----- -0.042 -0.424 RESID 27 (I): ----- -0.031 ----- ----- -0.201 -0.102 RESID 28 (K): ----- -0.018 ----- -1.663 0.387 -0.635 RESID 29 (R): ----- -0.177 ----- ----- 0.504 -0.665 RESID 30 (N): ----- -0.102 ----- 0.452 -0.102 0.307 RESID 31 (L): ----- -0.020 ----- ----- 0.343 -0.411 RESID 32 (K): ----- -0.053 ----- ----- -0.802 0.015 RESID 33 (I): ----- -0.056 ----- 0.094 ----- 0.299 RESID 34 (C): ----- -0.184 ----- -5.163 11.887 -0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 35 Average Difference: 0.050 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.154 ppm Count: 19 Average Difference: 1.142 +/- 1.877 ppm DATA CS_STAT_INFO CB RMS: 6.114 ppm Count: 30 Average Difference: -2.354 +/- 5.739 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 33 Average Difference: -0.025 +/- 0.508 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.268 -0.345 RESID 2 (C): CA 53.693 53.693 56.505 -2.812 RESID 2 (C): CB 42.729 42.729 30.373 12.356 RESID 2 (C): H 8.404 8.404 8.298 0.106 RESID 3 (I): HA 3.929 3.929 4.369 -0.440 RESID 3 (I): CA 61.148 61.148 61.327 -0.179 RESID 3 (I): CB 38.040 38.040 38.297 -0.257 RESID 3 (I): H 8.924 8.924 8.296 0.628 RESID 4 (A): HA 3.969 3.969 4.403 -0.434 RESID 4 (A): CA 50.824 50.824 51.426 -0.602 RESID 4 (A): CB 20.002 20.002 20.031 -0.029 RESID 4 (A): H 7.989 7.989 8.661 -0.672 RESID 5 (K): HA 3.738 3.738 4.156 -0.418 RESID 5 (K): CA 57.064 57.064 57.392 -0.327 RESID 5 (K): CB 32.180 32.180 30.558 1.622 RESID 5 (K): H 7.690 7.690 8.595 -0.905 RESID 6 (N): HA 4.151 4.151 4.696 -0.545 RESID 6 (N): CA 54.899 54.899 53.833 1.066 RESID 6 (N): CB 36.680 36.680 40.604 -3.924 RESID 6 (N): H 9.818 9.818 8.610 1.208 RESID 7 (K): HA 4.507 4.507 4.519 -0.012 RESID 7 (K): CB 32.089 32.089 33.262 -1.173 RESID 7 (K): H 7.801 7.801 7.695 0.106 RESID 8 (E): HA 4.699 4.699 4.457 0.242 RESID 8 (E): CB 36.344 36.344 30.164 6.180 RESID 8 (E): H 8.370 8.370 8.567 -0.197 RESID 9 (C): HA 4.870 4.870 4.789 0.081 RESID 9 (C): CA 53.222 53.222 57.055 -3.833 RESID 9 (C): CB 47.025 47.025 30.427 16.598 RESID 9 (C): H 8.157 8.157 7.967 0.190 RESID 10 (A): HA 4.219 4.219 4.640 -0.421 RESID 10 (A): CA 51.034 51.034 51.229 -0.195 RESID 10 (A): CB 20.222 20.222 20.629 -0.407 RESID 10 (A): H 8.169 8.169 8.181 -0.012 RESID 11 (W): HA 4.592 4.592 4.310 0.282 RESID 11 (W): CB 28.323 28.323 29.268 -0.945 RESID 11 (W): H 8.070 8.070 8.740 -0.670 RESID 12 (F): HA 4.511 4.511 4.675 -0.164 RESID 12 (F): CB 37.701 37.701 40.105 -2.404 RESID 12 (F): H 8.019 8.019 7.577 0.442 RESID 13 (S): HA 4.366 4.366 4.357 0.009 RESID 13 (S): CB 63.656 63.656 63.878 -0.222 RESID 13 (S): H 7.860 7.860 8.084 -0.224 RESID 14 (G): CA 44.585 44.585 44.963 -0.378 RESID 14 (G): H 7.866 7.866 8.551 -0.685 RESID 15 (E): HA 4.305 4.305 4.855 -0.550 RESID 15 (E): CA 54.899 54.899 54.947 -0.049 RESID 15 (E): CB 30.697 30.697 31.432 -0.735 RESID 15 (E): H 7.719 7.719 7.636 0.083 RESID 16 (W): HA 4.927 4.927 5.054 -0.127 RESID 16 (W): CA 54.769 54.769 56.769 -2.000 RESID 16 (W): CB 30.442 30.442 32.050 -1.608 RESID 16 (W): H 8.423 8.423 8.291 0.132 RESID 17 (C): HA 5.056 5.056 5.110 -0.054 RESID 17 (C): CA 54.656 54.656 59.041 -4.385 RESID 17 (C): CB 38.961 38.961 27.386 11.575 RESID 17 (C): H 8.749 8.749 8.913 -0.164 RESID 18 (C): HA 4.486 4.486 4.417 0.069 RESID 18 (C): CB 40.878 40.878 27.484 13.394 RESID 18 (C): H 9.360 9.360 8.555 0.805 RESID 19 (G): CA 46.925 46.925 47.193 -0.268 RESID 19 (G): H 8.577 8.577 8.844 -0.267 RESID 20 (A): HA 4.445 4.445 4.541 -0.096 RESID 20 (A): CB 17.578 17.578 20.111 -2.533 RESID 20 (A): H 8.625 8.625 8.212 0.413 RESID 21 (L): HA 4.368 4.368 4.652 -0.284 RESID 21 (L): CB 42.127 42.127 43.796 -1.669 RESID 21 (L): H 7.637 7.637 7.541 0.096 RESID 22 (S): HA 4.712 4.712 4.687 0.025 RESID 22 (S): CB 65.549 65.549 64.804 0.745 RESID 22 (S): H 9.351 9.351 8.481 0.870 RESID 23 (C): HA 4.888 4.888 4.687 0.201 RESID 23 (C): CA 54.909 54.909 58.581 -3.672 RESID 23 (C): CB 39.453 39.453 26.179 13.274 RESID 23 (C): H 8.690 8.690 8.527 0.163 RESID 24 (K): HA 4.868 4.868 4.719 0.149 RESID 24 (K): CA 54.213 54.213 54.071 0.142 RESID 24 (K): CB 36.333 36.333 35.197 1.136 RESID 24 (K): H 9.202 9.202 8.226 0.976 RESID 25 (Y): HA 4.167 4.167 4.535 -0.368 RESID 25 (Y): CA 59.208 59.208 58.781 0.427 RESID 25 (Y): CB 37.979 37.979 39.504 -1.525 RESID 25 (Y): H 8.912 8.912 8.555 0.357 RESID 26 (S): HA 4.597 4.597 4.658 -0.061 RESID 26 (S): CB 63.103 63.103 63.174 -0.071 RESID 26 (S): H 8.099 8.099 8.580 -0.481 RESID 27 (I): HA 3.795 3.795 3.758 0.037 RESID 27 (I): CB 37.740 37.740 37.963 -0.223 RESID 27 (I): H 8.475 8.475 8.527 -0.052 RESID 28 (K): HA 4.040 4.040 4.029 0.011 RESID 28 (K): CA 57.634 57.634 59.309 -1.675 RESID 28 (K): CB 31.955 31.955 31.796 0.159 RESID 28 (K): H 7.774 7.774 8.383 -0.609 RESID 29 (R): HA 4.195 4.195 4.366 -0.171 RESID 29 (R): CB 30.228 30.228 30.181 0.047 RESID 29 (R): H 7.301 7.301 7.506 -0.205 RESID 30 (N): HA 4.192 4.192 4.266 -0.074 RESID 30 (N): CA 54.629 54.629 54.064 0.565 RESID 30 (N): CB 36.462 36.462 36.711 -0.249 RESID 30 (N): H 8.223 8.223 7.981 0.242 RESID 31 (L): HA 4.559 4.559 4.518 0.041 RESID 31 (L): CB 46.311 46.311 46.972 -0.661 RESID 31 (L): H 7.075 7.075 7.460 -0.385 RESID 32 (K): HA 4.734 4.734 4.764 -0.030 RESID 32 (K): CB 31.938 31.938 32.483 -0.545 RESID 32 (K): H 8.248 8.248 8.229 0.019 RESID 33 (I): HA 4.992 4.992 4.921 0.071 RESID 33 (I): CA 58.504 58.504 58.452 0.052 RESID 33 (I): H 8.480 8.480 8.132 0.348 RESID 34 (C): HA 5.108 5.108 5.199 -0.091 RESID 34 (C): CA 54.418 54.418 59.989 -5.571 RESID 34 (C): CB 39.191 39.191 27.134 12.057 RESID 34 (C): H 7.758 7.758 7.870 -0.112 N HA C CA CB H RESID 3 (I): ----- -0.440 ----- -0.179 -0.257 0.628 RESID 4 (A): ----- -0.434 ----- -0.602 -0.029 -0.672 RESID 5 (K): ----- -0.418 ----- -0.327 1.622 -0.905 RESID 6 (N): ----- -0.545 ----- 1.066 -3.924 1.208 RESID 7 (K): ----- -0.012 ----- ----- -1.173 0.106 RESID 8 (E): ----- 0.242 ----- ----- 6.180 -0.197 RESID 9 (C): ----- 0.081 ----- -3.833 16.598 0.190 RESID 10 (A): ----- -0.421 ----- -0.195 -0.407 -0.012 RESID 11 (W): ----- 0.282 ----- ----- -0.945 -0.670 RESID 12 (F): ----- -0.164 ----- ----- -2.404 0.442 RESID 13 (S): ----- 0.009 ----- ----- -0.222 -0.224 RESID 14 (G): ----- ----- ----- -0.378 ----- -0.685 RESID 15 (E): ----- -0.550 ----- -0.049 -0.735 0.083 RESID 16 (W): ----- -0.127 ----- -2.000 -1.608 0.132 RESID 17 (C): ----- -0.054 ----- -4.385 11.575 -0.164 RESID 18 (C): ----- 0.069 ----- ----- 13.394 0.805 RESID 19 (G): ----- ----- ----- -0.268 ----- -0.267 RESID 20 (A): ----- -0.096 ----- ----- -2.533 0.413 RESID 21 (L): ----- -0.284 ----- ----- -1.669 0.096 RESID 22 (S): ----- 0.025 ----- ----- 0.745 0.870 RESID 23 (C): ----- 0.201 ----- -3.672 13.274 0.163 RESID 24 (K): ----- 0.149 ----- 0.142 1.136 0.976 RESID 25 (Y): ----- -0.368 ----- 0.427 -1.525 0.357 RESID 26 (S): ----- -0.061 ----- ----- -0.071 -0.481 RESID 27 (I): ----- 0.037 ----- ----- -0.223 -0.052 RESID 28 (K): ----- 0.011 ----- -1.675 0.159 -0.609 RESID 29 (R): ----- -0.171 ----- ----- 0.047 -0.205 RESID 30 (N): ----- -0.074 ----- 0.565 -0.249 0.242 RESID 31 (L): ----- 0.041 ----- ----- -0.661 -0.385 RESID 32 (K): ----- -0.030 ----- ----- -0.545 0.019 RESID 33 (I): ----- 0.071 ----- 0.052 ----- 0.348 RESID 34 (C): ----- -0.091 ----- -5.571 12.057 -0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 35 Average Difference: 0.067 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.243 ppm Count: 19 Average Difference: 1.247 +/- 1.915 ppm DATA CS_STAT_INFO CB RMS: 6.178 ppm Count: 30 Average Difference: -2.332 +/- 5.819 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 33 Average Difference: -0.047 +/- 0.504 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.433 -0.510 RESID 2 (C): CA 53.693 53.693 56.293 -2.600 RESID 2 (C): CB 42.729 42.729 30.099 12.630 RESID 2 (C): H 8.404 8.404 7.870 0.534 RESID 3 (I): HA 3.929 3.929 4.323 -0.394 RESID 3 (I): CA 61.148 61.148 61.130 0.018 RESID 3 (I): CB 38.040 38.040 39.022 -0.982 RESID 3 (I): H 8.924 8.924 8.584 0.340 RESID 4 (A): HA 3.969 3.969 4.395 -0.426 RESID 4 (A): CA 50.824 50.824 51.448 -0.624 RESID 4 (A): CB 20.002 20.002 20.053 -0.051 RESID 4 (A): H 7.989 7.989 8.650 -0.661 RESID 5 (K): HA 3.738 3.738 4.170 -0.432 RESID 5 (K): CA 57.064 57.064 56.977 0.087 RESID 5 (K): CB 32.180 32.180 30.353 1.827 RESID 5 (K): H 7.690 7.690 8.464 -0.774 RESID 6 (N): HA 4.151 4.151 4.635 -0.484 RESID 6 (N): CA 54.899 54.899 54.044 0.855 RESID 6 (N): CB 36.680 36.680 40.157 -3.477 RESID 6 (N): H 9.818 9.818 8.653 1.165 RESID 7 (K): HA 4.507 4.507 4.511 -0.004 RESID 7 (K): CB 32.089 32.089 33.446 -1.357 RESID 7 (K): H 7.801 7.801 7.702 0.099 RESID 8 (E): HA 4.699 4.699 4.461 0.238 RESID 8 (E): CB 36.344 36.344 30.124 6.220 RESID 8 (E): H 8.370 8.370 8.517 -0.147 RESID 9 (C): HA 4.870 4.870 4.709 0.161 RESID 9 (C): CA 53.222 53.222 58.481 -5.259 RESID 9 (C): CB 47.025 47.025 28.834 18.191 RESID 9 (C): H 8.157 8.157 8.495 -0.338 RESID 10 (A): HA 4.219 4.219 4.702 -0.483 RESID 10 (A): CA 51.034 51.034 51.339 -0.305 RESID 10 (A): CB 20.222 20.222 19.983 0.239 RESID 10 (A): H 8.169 8.169 8.171 -0.002 RESID 11 (W): HA 4.592 4.592 4.547 0.045 RESID 11 (W): CB 28.323 28.323 29.351 -1.028 RESID 11 (W): H 8.070 8.070 8.826 -0.756 RESID 12 (F): HA 4.511 4.511 4.783 -0.272 RESID 12 (F): CB 37.701 37.701 40.336 -2.635 RESID 12 (F): H 8.019 8.019 7.832 0.187 RESID 13 (S): HA 4.366 4.366 4.322 0.044 RESID 13 (S): CB 63.656 63.656 63.638 0.018 RESID 13 (S): H 7.860 7.860 7.922 -0.062 RESID 14 (G): CA 44.585 44.585 44.877 -0.292 RESID 14 (G): H 7.866 7.866 8.556 -0.690 RESID 15 (E): HA 4.305 4.305 3.931 0.374 RESID 15 (E): CA 54.899 54.899 54.827 0.072 RESID 15 (E): CB 30.697 30.697 30.909 -0.212 RESID 15 (E): H 7.719 7.719 7.392 0.327 RESID 16 (W): HA 4.927 4.927 5.087 -0.160 RESID 16 (W): CA 54.769 54.769 55.262 -0.493 RESID 16 (W): CB 30.442 30.442 31.263 -0.821 RESID 16 (W): H 8.423 8.423 8.039 0.385 RESID 17 (C): HA 5.056 5.056 4.816 0.240 RESID 17 (C): CA 54.656 54.656 59.295 -4.639 RESID 17 (C): CB 38.961 38.961 27.679 11.282 RESID 17 (C): H 8.749 8.749 8.890 -0.141 RESID 18 (C): HA 4.486 4.486 4.504 -0.018 RESID 18 (C): CB 40.878 40.878 27.614 13.264 RESID 18 (C): H 9.360 9.360 8.561 0.799 RESID 19 (G): CA 46.925 46.925 47.240 -0.315 RESID 19 (G): H 8.577 8.577 8.843 -0.266 RESID 20 (A): HA 4.445 4.445 4.491 -0.046 RESID 20 (A): CB 17.578 17.578 20.096 -2.518 RESID 20 (A): H 8.625 8.625 8.177 0.448 RESID 21 (L): HA 4.368 4.368 4.537 -0.169 RESID 21 (L): CB 42.127 42.127 43.420 -1.293 RESID 21 (L): H 7.637 7.637 7.538 0.099 RESID 22 (S): HA 4.712 4.712 4.752 -0.040 RESID 22 (S): CB 65.549 65.549 65.858 -0.309 RESID 22 (S): H 9.351 9.351 8.474 0.877 RESID 23 (C): HA 4.888 4.888 4.670 0.218 RESID 23 (C): CA 54.909 54.909 58.659 -3.750 RESID 23 (C): CB 39.453 39.453 26.061 13.393 RESID 23 (C): H 8.690 8.690 8.782 -0.092 RESID 24 (K): HA 4.868 4.868 4.783 0.085 RESID 24 (K): CA 54.213 54.213 54.007 0.206 RESID 24 (K): CB 36.333 36.333 34.849 1.484 RESID 24 (K): H 9.202 9.202 8.375 0.827 RESID 25 (Y): HA 4.167 4.167 4.608 -0.441 RESID 25 (Y): CA 59.208 59.208 58.888 0.320 RESID 25 (Y): CB 37.979 37.979 39.551 -1.572 RESID 25 (Y): H 8.912 8.912 8.578 0.334 RESID 26 (S): HA 4.597 4.597 4.646 -0.049 RESID 26 (S): CB 63.103 63.103 62.822 0.281 RESID 26 (S): H 8.099 8.099 8.550 -0.451 RESID 27 (I): HA 3.795 3.795 3.676 0.119 RESID 27 (I): CB 37.740 37.740 37.782 -0.042 RESID 27 (I): H 8.475 8.475 8.310 0.165 RESID 28 (K): HA 4.040 4.040 4.038 0.002 RESID 28 (K): CA 57.634 57.634 59.126 -1.492 RESID 28 (K): CB 31.955 31.955 31.643 0.312 RESID 28 (K): H 7.774 7.774 8.470 -0.696 RESID 29 (R): HA 4.195 4.195 4.369 -0.174 RESID 29 (R): CB 30.228 30.228 30.104 0.124 RESID 29 (R): H 7.301 7.301 7.533 -0.232 RESID 30 (N): HA 4.192 4.192 4.342 -0.150 RESID 30 (N): CA 54.629 54.629 54.366 0.263 RESID 30 (N): CB 36.462 36.462 36.881 -0.419 RESID 30 (N): H 8.223 8.223 8.115 0.108 RESID 31 (L): HA 4.559 4.559 4.510 0.049 RESID 31 (L): CB 46.311 46.311 46.686 -0.375 RESID 31 (L): H 7.075 7.075 7.305 -0.230 RESID 32 (K): HA 4.734 4.734 4.807 -0.073 RESID 32 (K): CB 31.938 31.938 32.607 -0.669 RESID 32 (K): H 8.248 8.248 8.246 0.002 RESID 33 (I): HA 4.992 4.992 5.120 -0.128 RESID 33 (I): CA 58.504 58.504 58.358 0.145 RESID 33 (I): H 8.480 8.480 8.257 0.223 RESID 34 (C): HA 5.108 5.108 5.312 -0.204 RESID 34 (C): CA 54.418 54.418 59.522 -5.104 RESID 34 (C): CB 39.191 39.191 27.466 11.725 RESID 34 (C): H 7.758 7.758 7.859 -0.101 N HA C CA CB H RESID 3 (I): ----- -0.394 ----- 0.018 -0.982 0.340 RESID 4 (A): ----- -0.426 ----- -0.624 -0.051 -0.661 RESID 5 (K): ----- -0.432 ----- 0.087 1.827 -0.774 RESID 6 (N): ----- -0.484 ----- 0.855 -3.477 1.165 RESID 7 (K): ----- -0.004 ----- ----- -1.357 0.099 RESID 8 (E): ----- 0.238 ----- ----- 6.220 -0.147 RESID 9 (C): ----- 0.161 ----- -5.259 18.191 -0.338 RESID 10 (A): ----- -0.483 ----- -0.305 0.239 -0.002 RESID 11 (W): ----- 0.045 ----- ----- -1.028 -0.756 RESID 12 (F): ----- -0.272 ----- ----- -2.635 0.187 RESID 13 (S): ----- 0.044 ----- ----- 0.018 -0.062 RESID 14 (G): ----- ----- ----- -0.292 ----- -0.690 RESID 15 (E): ----- 0.374 ----- 0.072 -0.212 0.327 RESID 16 (W): ----- -0.160 ----- -0.493 -0.821 0.385 RESID 17 (C): ----- 0.240 ----- -4.639 11.282 -0.141 RESID 18 (C): ----- -0.018 ----- ----- 13.264 0.799 RESID 19 (G): ----- ----- ----- -0.315 ----- -0.266 RESID 20 (A): ----- -0.046 ----- ----- -2.518 0.448 RESID 21 (L): ----- -0.169 ----- ----- -1.293 0.099 RESID 22 (S): ----- -0.040 ----- ----- -0.309 0.877 RESID 23 (C): ----- 0.218 ----- -3.750 13.393 -0.092 RESID 24 (K): ----- 0.085 ----- 0.206 1.484 0.827 RESID 25 (Y): ----- -0.441 ----- 0.320 -1.572 0.334 RESID 26 (S): ----- -0.049 ----- ----- 0.281 -0.451 RESID 27 (I): ----- 0.119 ----- ----- -0.042 0.165 RESID 28 (K): ----- 0.002 ----- -1.492 0.312 -0.696 RESID 29 (R): ----- -0.174 ----- ----- 0.124 -0.232 RESID 30 (N): ----- -0.150 ----- 0.263 -0.419 0.108 RESID 31 (L): ----- 0.049 ----- ----- -0.375 -0.230 RESID 32 (K): ----- -0.073 ----- ----- -0.669 0.002 RESID 33 (I): ----- -0.128 ----- 0.145 ----- 0.223 RESID 34 (C): ----- -0.204 ----- -5.104 11.725 -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 35 Average Difference: 0.054 +/- 0.266 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: 2.296 ppm Count: 19 Average Difference: 1.206 +/- 2.008 ppm DATA CS_STAT_INFO CB RMS: 6.298 ppm Count: 30 Average Difference: -2.441 +/- 5.905 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 33 Average Difference: -0.039 +/- 0.489 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.019 -0.096 RESID 2 (C): CA 53.693 53.693 57.528 -3.835 RESID 2 (C): CB 42.729 42.729 29.751 12.978 RESID 2 (C): H 8.404 8.404 8.180 0.224 RESID 3 (I): HA 3.929 3.929 4.336 -0.407 RESID 3 (I): CA 61.148 61.148 61.356 -0.208 RESID 3 (I): CB 38.040 38.040 38.753 -0.713 RESID 3 (I): H 8.924 8.924 8.319 0.605 RESID 4 (A): HA 3.969 3.969 4.392 -0.423 RESID 4 (A): CA 50.824 50.824 51.464 -0.640 RESID 4 (A): CB 20.002 20.002 20.054 -0.052 RESID 4 (A): H 7.989 7.989 8.656 -0.667 RESID 5 (K): HA 3.738 3.738 4.175 -0.437 RESID 5 (K): CA 57.064 57.064 57.179 -0.115 RESID 5 (K): CB 32.180 32.180 30.479 1.701 RESID 5 (K): H 7.690 7.690 8.490 -0.800 RESID 6 (N): HA 4.151 4.151 4.682 -0.531 RESID 6 (N): CA 54.899 54.899 54.084 0.815 RESID 6 (N): CB 36.680 36.680 40.648 -3.968 RESID 6 (N): H 9.818 9.818 8.780 1.038 RESID 7 (K): HA 4.507 4.507 4.476 0.031 RESID 7 (K): CB 32.089 32.089 33.264 -1.175 RESID 7 (K): H 7.801 7.801 7.552 0.249 RESID 8 (E): HA 4.699 4.699 4.573 0.126 RESID 8 (E): CB 36.344 36.344 30.275 6.069 RESID 8 (E): H 8.370 8.370 8.522 -0.152 RESID 9 (C): HA 4.870 4.870 4.911 -0.041 RESID 9 (C): CA 53.222 53.222 56.178 -2.956 RESID 9 (C): CB 47.025 47.025 30.340 16.685 RESID 9 (C): H 8.157 8.157 7.998 0.159 RESID 10 (A): HA 4.219 4.219 4.722 -0.503 RESID 10 (A): CA 51.034 51.034 51.057 -0.023 RESID 10 (A): CB 20.222 20.222 20.151 0.071 RESID 10 (A): H 8.169 8.169 8.339 -0.170 RESID 11 (W): HA 4.592 4.592 4.544 0.048 RESID 11 (W): CB 28.323 28.323 29.108 -0.784 RESID 11 (W): H 8.070 8.070 8.930 -0.860 RESID 12 (F): HA 4.511 4.511 4.776 -0.265 RESID 12 (F): CB 37.701 37.701 40.234 -2.533 RESID 12 (F): H 8.019 8.019 7.835 0.184 RESID 13 (S): HA 4.366 4.366 4.345 0.021 RESID 13 (S): CB 63.656 63.656 63.620 0.036 RESID 13 (S): H 7.860 7.860 8.001 -0.141 RESID 14 (G): CA 44.585 44.585 44.883 -0.298 RESID 14 (G): H 7.866 7.866 8.534 -0.668 RESID 15 (E): HA 4.305 4.305 3.936 0.369 RESID 15 (E): CA 54.899 54.899 54.595 0.304 RESID 15 (E): CB 30.697 30.697 30.913 -0.216 RESID 15 (E): H 7.719 7.719 7.387 0.332 RESID 16 (W): HA 4.927 4.927 5.132 -0.205 RESID 16 (W): CA 54.769 54.769 55.491 -0.722 RESID 16 (W): CB 30.442 30.442 31.481 -1.039 RESID 16 (W): H 8.423 8.423 7.934 0.489 RESID 17 (C): HA 5.056 5.056 4.813 0.243 RESID 17 (C): CA 54.656 54.656 59.375 -4.719 RESID 17 (C): CB 38.961 38.961 27.392 11.569 RESID 17 (C): H 8.749 8.749 8.866 -0.117 RESID 18 (C): HA 4.486 4.486 4.498 -0.012 RESID 18 (C): CB 40.878 40.878 27.646 13.232 RESID 18 (C): H 9.360 9.360 8.545 0.815 RESID 19 (G): CA 46.925 46.925 47.215 -0.290 RESID 19 (G): H 8.577 8.577 8.803 -0.226 RESID 20 (A): HA 4.445 4.445 4.515 -0.070 RESID 20 (A): CB 17.578 17.578 19.959 -2.381 RESID 20 (A): H 8.625 8.625 8.157 0.468 RESID 21 (L): HA 4.368 4.368 4.564 -0.196 RESID 21 (L): CB 42.127 42.127 43.100 -0.973 RESID 21 (L): H 7.637 7.637 7.513 0.124 RESID 22 (S): HA 4.712 4.712 4.694 0.018 RESID 22 (S): CB 65.549 65.549 65.200 0.349 RESID 22 (S): H 9.351 9.351 8.404 0.947 RESID 23 (C): HA 4.888 4.888 4.591 0.297 RESID 23 (C): CA 54.909 54.909 58.521 -3.612 RESID 23 (C): CB 39.453 39.453 26.270 13.183 RESID 23 (C): H 8.690 8.690 8.526 0.164 RESID 24 (K): HA 4.868 4.868 4.805 0.063 RESID 24 (K): CA 54.213 54.213 54.078 0.135 RESID 24 (K): CB 36.333 36.333 35.014 1.319 RESID 24 (K): H 9.202 9.202 8.473 0.729 RESID 25 (Y): HA 4.167 4.167 4.670 -0.503 RESID 25 (Y): CA 59.208 59.208 58.786 0.422 RESID 25 (Y): CB 37.979 37.979 39.430 -1.451 RESID 25 (Y): H 8.912 8.912 8.587 0.325 RESID 26 (S): HA 4.597 4.597 4.651 -0.054 RESID 26 (S): CB 63.103 63.103 63.172 -0.069 RESID 26 (S): H 8.099 8.099 8.564 -0.465 RESID 27 (I): HA 3.795 3.795 3.736 0.059 RESID 27 (I): CB 37.740 37.740 37.728 0.012 RESID 27 (I): H 8.475 8.475 8.515 -0.040 RESID 28 (K): HA 4.040 4.040 4.056 -0.016 RESID 28 (K): CA 57.634 57.634 58.940 -1.306 RESID 28 (K): CB 31.955 31.955 31.527 0.428 RESID 28 (K): H 7.774 7.774 8.496 -0.722 RESID 29 (R): HA 4.195 4.195 4.458 -0.263 RESID 29 (R): CB 30.228 30.228 30.205 0.023 RESID 29 (R): H 7.301 7.301 7.505 -0.204 RESID 30 (N): HA 4.192 4.192 4.277 -0.085 RESID 30 (N): CA 54.629 54.629 54.369 0.260 RESID 30 (N): CB 36.462 36.462 36.830 -0.368 RESID 30 (N): H 8.223 8.223 8.037 0.186 RESID 31 (L): HA 4.559 4.559 4.540 0.019 RESID 31 (L): CB 46.311 46.311 46.229 0.082 RESID 31 (L): H 7.075 7.075 7.326 -0.251 RESID 32 (K): HA 4.734 4.734 4.828 -0.094 RESID 32 (K): CB 31.938 31.938 32.566 -0.628 RESID 32 (K): H 8.248 8.248 8.230 0.018 RESID 33 (I): HA 4.992 4.992 4.957 0.035 RESID 33 (I): CA 58.504 58.504 58.446 0.058 RESID 33 (I): H 8.480 8.480 8.250 0.230 RESID 34 (C): HA 5.108 5.108 5.434 -0.326 RESID 34 (C): CA 54.418 54.418 59.288 -4.870 RESID 34 (C): CB 39.191 39.191 27.453 11.738 RESID 34 (C): H 7.758 7.758 7.903 -0.145 N HA C CA CB H RESID 3 (I): ----- -0.407 ----- -0.208 -0.713 0.605 RESID 4 (A): ----- -0.423 ----- -0.640 -0.052 -0.667 RESID 5 (K): ----- -0.437 ----- -0.115 1.701 -0.800 RESID 6 (N): ----- -0.531 ----- 0.815 -3.968 1.038 RESID 7 (K): ----- 0.031 ----- ----- -1.175 0.249 RESID 8 (E): ----- 0.126 ----- ----- 6.069 -0.152 RESID 9 (C): ----- -0.041 ----- -2.956 16.685 0.159 RESID 10 (A): ----- -0.503 ----- -0.023 0.071 -0.170 RESID 11 (W): ----- 0.048 ----- ----- -0.784 -0.860 RESID 12 (F): ----- -0.265 ----- ----- -2.533 0.184 RESID 13 (S): ----- 0.021 ----- ----- 0.036 -0.141 RESID 14 (G): ----- ----- ----- -0.298 ----- -0.668 RESID 15 (E): ----- 0.369 ----- 0.304 -0.216 0.332 RESID 16 (W): ----- -0.205 ----- -0.722 -1.039 0.489 RESID 17 (C): ----- 0.243 ----- -4.719 11.569 -0.117 RESID 18 (C): ----- -0.012 ----- ----- 13.232 0.815 RESID 19 (G): ----- ----- ----- -0.290 ----- -0.226 RESID 20 (A): ----- -0.070 ----- ----- -2.381 0.468 RESID 21 (L): ----- -0.196 ----- ----- -0.973 0.124 RESID 22 (S): ----- 0.018 ----- ----- 0.349 0.947 RESID 23 (C): ----- 0.297 ----- -3.612 13.183 0.164 RESID 24 (K): ----- 0.063 ----- 0.135 1.319 0.729 RESID 25 (Y): ----- -0.503 ----- 0.422 -1.451 0.325 RESID 26 (S): ----- -0.054 ----- ----- -0.069 -0.465 RESID 27 (I): ----- 0.059 ----- ----- 0.012 -0.040 RESID 28 (K): ----- -0.016 ----- -1.306 0.428 -0.722 RESID 29 (R): ----- -0.263 ----- ----- 0.023 -0.204 RESID 30 (N): ----- -0.085 ----- 0.260 -0.368 0.186 RESID 31 (L): ----- 0.019 ----- ----- 0.082 -0.251 RESID 32 (K): ----- -0.094 ----- ----- -0.628 0.018 RESID 33 (I): ----- 0.035 ----- 0.058 ----- 0.230 RESID 34 (C): ----- -0.326 ----- -4.870 11.738 -0.145 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 35 Average Difference: 0.058 +/- 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: 2.132 ppm Count: 19 Average Difference: 1.137 +/- 1.853 ppm DATA CS_STAT_INFO CB RMS: 6.176 ppm Count: 30 Average Difference: -2.438 +/- 5.771 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 33 Average Difference: -0.050 +/- 0.491 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.140 -0.217 RESID 2 (C): CA 53.693 53.693 56.544 -2.851 RESID 2 (C): CB 42.729 42.729 30.156 12.573 RESID 2 (C): H 8.404 8.404 8.151 0.253 RESID 3 (I): HA 3.929 3.929 4.288 -0.359 RESID 3 (I): CA 61.148 61.148 61.338 -0.190 RESID 3 (I): CB 38.040 38.040 38.694 -0.654 RESID 3 (I): H 8.924 8.924 8.363 0.561 RESID 4 (A): HA 3.969 3.969 4.406 -0.437 RESID 4 (A): CA 50.824 50.824 51.474 -0.650 RESID 4 (A): CB 20.002 20.002 19.907 0.095 RESID 4 (A): H 7.989 7.989 8.640 -0.651 RESID 5 (K): HA 3.738 3.738 4.134 -0.396 RESID 5 (K): CA 57.064 57.064 57.011 0.053 RESID 5 (K): CB 32.180 32.180 30.884 1.296 RESID 5 (K): H 7.690 7.690 8.592 -0.902 RESID 6 (N): HA 4.151 4.151 4.649 -0.498 RESID 6 (N): CA 54.899 54.899 54.044 0.855 RESID 6 (N): CB 36.680 36.680 40.213 -3.533 RESID 6 (N): H 9.818 9.818 8.641 1.177 RESID 7 (K): HA 4.507 4.507 4.507 0.000 RESID 7 (K): CB 32.089 32.089 33.386 -1.297 RESID 7 (K): H 7.801 7.801 7.722 0.079 RESID 8 (E): HA 4.699 4.699 4.622 0.077 RESID 8 (E): CB 36.344 36.344 30.300 6.044 RESID 8 (E): H 8.370 8.370 8.503 -0.133 RESID 9 (C): HA 4.870 4.870 4.952 -0.082 RESID 9 (C): CA 53.222 53.222 56.420 -3.199 RESID 9 (C): CB 47.025 47.025 30.529 16.496 RESID 9 (C): H 8.157 8.157 8.185 -0.028 RESID 10 (A): HA 4.219 4.219 4.796 -0.577 RESID 10 (A): CA 51.034 51.034 50.850 0.184 RESID 10 (A): CB 20.222 20.222 20.792 -0.570 RESID 10 (A): H 8.169 8.169 8.415 -0.246 RESID 11 (W): HA 4.592 4.592 4.541 0.051 RESID 11 (W): CB 28.323 28.323 29.208 -0.885 RESID 11 (W): H 8.070 8.070 8.907 -0.837 RESID 12 (F): HA 4.511 4.511 4.805 -0.294 RESID 12 (F): CB 37.701 37.701 40.514 -2.813 RESID 12 (F): H 8.019 8.019 7.824 0.195 RESID 13 (S): HA 4.366 4.366 4.309 0.057 RESID 13 (S): CB 63.656 63.656 63.714 -0.058 RESID 13 (S): H 7.860 7.860 8.006 -0.146 RESID 14 (G): CA 44.585 44.585 44.724 -0.139 RESID 14 (G): H 7.866 7.866 8.657 -0.791 RESID 15 (E): HA 4.305 4.305 3.885 0.420 RESID 15 (E): CA 54.899 54.899 55.149 -0.250 RESID 15 (E): CB 30.697 30.697 31.140 -0.443 RESID 15 (E): H 7.719 7.719 7.318 0.401 RESID 16 (W): HA 4.927 4.927 5.097 -0.170 RESID 16 (W): CA 54.769 54.769 54.728 0.041 RESID 16 (W): CB 30.442 30.442 30.882 -0.440 RESID 16 (W): H 8.423 8.423 7.905 0.518 RESID 17 (C): HA 5.056 5.056 4.841 0.215 RESID 17 (C): CA 54.656 54.656 59.332 -4.676 RESID 17 (C): CB 38.961 38.961 27.516 11.445 RESID 17 (C): H 8.749 8.749 8.858 -0.109 RESID 18 (C): HA 4.486 4.486 4.499 -0.013 RESID 18 (C): CB 40.878 40.878 27.758 13.120 RESID 18 (C): H 9.360 9.360 8.543 0.817 RESID 19 (G): CA 46.925 46.925 47.185 -0.260 RESID 19 (G): H 8.577 8.577 8.786 -0.209 RESID 20 (A): HA 4.445 4.445 4.501 -0.056 RESID 20 (A): CB 17.578 17.578 19.851 -2.273 RESID 20 (A): H 8.625 8.625 8.144 0.481 RESID 21 (L): HA 4.368 4.368 4.617 -0.249 RESID 21 (L): CB 42.127 42.127 43.180 -1.053 RESID 21 (L): H 7.637 7.637 7.565 0.072 RESID 22 (S): HA 4.712 4.712 4.652 0.060 RESID 22 (S): CB 65.549 65.549 65.268 0.281 RESID 22 (S): H 9.351 9.351 8.132 1.219 RESID 23 (C): HA 4.888 4.888 4.618 0.270 RESID 23 (C): CA 54.909 54.909 58.419 -3.510 RESID 23 (C): CB 39.453 39.453 26.207 13.246 RESID 23 (C): H 8.690 8.690 8.595 0.095 RESID 24 (K): HA 4.868 4.868 4.867 0.001 RESID 24 (K): CA 54.213 54.213 54.398 -0.185 RESID 24 (K): CB 36.333 36.333 35.120 1.213 RESID 24 (K): H 9.202 9.202 8.266 0.936 RESID 25 (Y): HA 4.167 4.167 4.686 -0.519 RESID 25 (Y): CA 59.208 59.208 58.962 0.246 RESID 25 (Y): CB 37.979 37.979 39.044 -1.065 RESID 25 (Y): H 8.912 8.912 8.704 0.208 RESID 26 (S): HA 4.597 4.597 4.623 -0.026 RESID 26 (S): CB 63.103 63.103 62.846 0.257 RESID 26 (S): H 8.099 8.099 8.523 -0.424 RESID 27 (I): HA 3.795 3.795 3.661 0.134 RESID 27 (I): CB 37.740 37.740 37.845 -0.105 RESID 27 (I): H 8.475 8.475 8.253 0.222 RESID 28 (K): HA 4.040 4.040 4.038 0.002 RESID 28 (K): CA 57.634 57.634 59.124 -1.490 RESID 28 (K): CB 31.955 31.955 31.649 0.306 RESID 28 (K): H 7.774 7.774 8.474 -0.700 RESID 29 (R): HA 4.195 4.195 4.368 -0.173 RESID 29 (R): CB 30.228 30.228 30.009 0.219 RESID 29 (R): H 7.301 7.301 7.483 -0.182 RESID 30 (N): HA 4.192 4.192 4.289 -0.097 RESID 30 (N): CA 54.629 54.629 54.000 0.629 RESID 30 (N): CB 36.462 36.462 36.516 -0.053 RESID 30 (N): H 8.223 8.223 7.912 0.311 RESID 31 (L): HA 4.559 4.559 4.560 -0.001 RESID 31 (L): CB 46.311 46.311 46.371 -0.060 RESID 31 (L): H 7.075 7.075 7.363 -0.288 RESID 32 (K): HA 4.734 4.734 4.800 -0.066 RESID 32 (K): CB 31.938 31.938 32.628 -0.690 RESID 32 (K): H 8.248 8.248 8.241 0.007 RESID 33 (I): HA 4.992 4.992 5.033 -0.041 RESID 33 (I): CA 58.504 58.504 58.386 0.118 RESID 33 (I): H 8.480 8.480 8.238 0.242 RESID 34 (C): HA 5.108 5.108 5.432 -0.324 RESID 34 (C): CA 54.418 54.418 59.296 -4.878 RESID 34 (C): CB 39.191 39.191 27.734 11.457 RESID 34 (C): H 7.758 7.758 7.937 -0.179 N HA C CA CB H RESID 3 (I): ----- -0.359 ----- -0.190 -0.654 0.561 RESID 4 (A): ----- -0.437 ----- -0.650 0.095 -0.651 RESID 5 (K): ----- -0.396 ----- 0.053 1.296 -0.902 RESID 6 (N): ----- -0.498 ----- 0.855 -3.533 1.177 RESID 7 (K): ----- 0.000 ----- ----- -1.297 0.079 RESID 8 (E): ----- 0.077 ----- ----- 6.044 -0.133 RESID 9 (C): ----- -0.082 ----- -3.199 16.496 -0.028 RESID 10 (A): ----- -0.577 ----- 0.184 -0.570 -0.246 RESID 11 (W): ----- 0.051 ----- ----- -0.885 -0.837 RESID 12 (F): ----- -0.294 ----- ----- -2.813 0.195 RESID 13 (S): ----- 0.057 ----- ----- -0.058 -0.146 RESID 14 (G): ----- ----- ----- -0.139 ----- -0.791 RESID 15 (E): ----- 0.420 ----- -0.250 -0.443 0.401 RESID 16 (W): ----- -0.170 ----- 0.041 -0.440 0.518 RESID 17 (C): ----- 0.215 ----- -4.676 11.445 -0.109 RESID 18 (C): ----- -0.013 ----- ----- 13.120 0.817 RESID 19 (G): ----- ----- ----- -0.260 ----- -0.209 RESID 20 (A): ----- -0.056 ----- ----- -2.273 0.481 RESID 21 (L): ----- -0.249 ----- ----- -1.053 0.072 RESID 22 (S): ----- 0.060 ----- ----- 0.281 1.219 RESID 23 (C): ----- 0.270 ----- -3.510 13.246 0.095 RESID 24 (K): ----- 0.001 ----- -0.185 1.213 0.936 RESID 25 (Y): ----- -0.519 ----- 0.246 -1.065 0.208 RESID 26 (S): ----- -0.026 ----- ----- 0.257 -0.424 RESID 27 (I): ----- 0.134 ----- ----- -0.105 0.222 RESID 28 (K): ----- 0.002 ----- -1.490 0.306 -0.700 RESID 29 (R): ----- -0.173 ----- ----- 0.219 -0.182 RESID 30 (N): ----- -0.097 ----- 0.629 -0.053 0.311 RESID 31 (L): ----- -0.001 ----- ----- -0.060 -0.288 RESID 32 (K): ----- -0.066 ----- ----- -0.690 0.007 RESID 33 (I): ----- -0.041 ----- 0.118 ----- 0.242 RESID 34 (C): ----- -0.324 ----- -4.878 11.457 -0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 35 Average Difference: 0.061 +/- 0.263 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: 2.058 ppm Count: 19 Average Difference: 1.061 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 6.088 ppm Count: 30 Average Difference: -2.402 +/- 5.690 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 33 Average Difference: -0.060 +/- 0.536 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 4.855 0.068 RESID 2 (C): CA 53.693 53.693 57.389 -3.696 RESID 2 (C): CB 42.729 42.729 29.906 12.823 RESID 2 (C): H 8.404 8.404 8.225 0.179 RESID 3 (I): HA 3.929 3.929 4.300 -0.371 RESID 3 (I): CA 61.148 61.148 61.365 -0.217 RESID 3 (I): CB 38.040 38.040 38.492 -0.452 RESID 3 (I): H 8.924 8.924 8.339 0.585 RESID 4 (A): HA 3.969 3.969 4.404 -0.435 RESID 4 (A): CA 50.824 50.824 51.513 -0.689 RESID 4 (A): CB 20.002 20.002 19.925 0.077 RESID 4 (A): H 7.989 7.989 8.629 -0.640 RESID 5 (K): HA 3.738 3.738 4.133 -0.395 RESID 5 (K): CA 57.064 57.064 57.103 -0.039 RESID 5 (K): CB 32.180 32.180 30.495 1.685 RESID 5 (K): H 7.690 7.690 8.490 -0.800 RESID 6 (N): HA 4.151 4.151 4.649 -0.498 RESID 6 (N): CA 54.899 54.899 54.275 0.624 RESID 6 (N): CB 36.680 36.680 39.975 -3.295 RESID 6 (N): H 9.818 9.818 8.773 1.045 RESID 7 (K): HA 4.507 4.507 4.467 0.040 RESID 7 (K): CB 32.089 32.089 33.322 -1.234 RESID 7 (K): H 7.801 7.801 7.644 0.157 RESID 8 (E): HA 4.699 4.699 4.465 0.234 RESID 8 (E): CB 36.344 36.344 30.159 6.185 RESID 8 (E): H 8.370 8.370 8.536 -0.166 RESID 9 (C): HA 4.870 4.870 4.936 -0.066 RESID 9 (C): CA 53.222 53.222 56.746 -3.525 RESID 9 (C): CB 47.025 47.025 30.603 16.422 RESID 9 (C): H 8.157 8.157 8.311 -0.154 RESID 10 (A): HA 4.219 4.219 4.711 -0.492 RESID 10 (A): CA 51.034 51.034 50.949 0.085 RESID 10 (A): CB 20.222 20.222 21.428 -1.206 RESID 10 (A): H 8.169 8.169 8.133 0.036 RESID 11 (W): HA 4.592 4.592 4.514 0.078 RESID 11 (W): CB 28.323 28.323 29.380 -1.057 RESID 11 (W): H 8.070 8.070 8.814 -0.744 RESID 12 (F): HA 4.511 4.511 4.725 -0.214 RESID 12 (F): CB 37.701 37.701 40.799 -3.098 RESID 12 (F): H 8.019 8.019 7.688 0.331 RESID 13 (S): HA 4.366 4.366 4.315 0.051 RESID 13 (S): CB 63.656 63.656 63.828 -0.172 RESID 13 (S): H 7.860 7.860 8.059 -0.199 RESID 14 (G): CA 44.585 44.585 44.723 -0.138 RESID 14 (G): H 7.866 7.866 8.565 -0.699 RESID 15 (E): HA 4.305 4.305 4.131 0.174 RESID 15 (E): CA 54.899 54.899 54.550 0.349 RESID 15 (E): CB 30.697 30.697 31.074 -0.377 RESID 15 (E): H 7.719 7.719 7.542 0.177 RESID 16 (W): HA 4.927 4.927 5.118 -0.191 RESID 16 (W): CA 54.769 54.769 55.524 -0.755 RESID 16 (W): CB 30.442 30.442 31.593 -1.151 RESID 16 (W): H 8.423 8.423 7.912 0.511 RESID 17 (C): HA 5.056 5.056 4.817 0.239 RESID 17 (C): CA 54.656 54.656 59.346 -4.690 RESID 17 (C): CB 38.961 38.961 27.382 11.579 RESID 17 (C): H 8.749 8.749 8.893 -0.144 RESID 18 (C): HA 4.486 4.486 4.464 0.022 RESID 18 (C): CB 40.878 40.878 27.501 13.377 RESID 18 (C): H 9.360 9.360 8.529 0.831 RESID 19 (G): CA 46.925 46.925 47.259 -0.334 RESID 19 (G): H 8.577 8.577 8.844 -0.267 RESID 20 (A): HA 4.445 4.445 4.489 -0.044 RESID 20 (A): CB 17.578 17.578 20.116 -2.538 RESID 20 (A): H 8.625 8.625 8.191 0.434 RESID 21 (L): HA 4.368 4.368 4.565 -0.197 RESID 21 (L): CB 42.127 42.127 43.214 -1.087 RESID 21 (L): H 7.637 7.637 7.547 0.090 RESID 22 (S): HA 4.712 4.712 4.634 0.078 RESID 22 (S): CB 65.549 65.549 64.919 0.630 RESID 22 (S): H 9.351 9.351 8.441 0.910 RESID 23 (C): HA 4.888 4.888 4.702 0.186 RESID 23 (C): CA 54.909 54.909 58.280 -3.371 RESID 23 (C): CB 39.453 39.453 26.389 13.064 RESID 23 (C): H 8.690 8.690 8.501 0.189 RESID 24 (K): HA 4.868 4.868 4.807 0.061 RESID 24 (K): CA 54.213 54.213 54.615 -0.402 RESID 24 (K): CB 36.333 36.333 35.687 0.646 RESID 24 (K): H 9.202 9.202 8.496 0.706 RESID 25 (Y): HA 4.167 4.167 4.491 -0.324 RESID 25 (Y): CA 59.208 59.208 58.855 0.353 RESID 25 (Y): CB 37.979 37.979 39.660 -1.681 RESID 25 (Y): H 8.912 8.912 8.604 0.308 RESID 26 (S): HA 4.597 4.597 4.653 -0.056 RESID 26 (S): CB 63.103 63.103 63.103 -0.000 RESID 26 (S): H 8.099 8.099 8.544 -0.445 RESID 27 (I): HA 3.795 3.795 3.781 0.014 RESID 27 (I): CB 37.740 37.740 37.879 -0.139 RESID 27 (I): H 8.475 8.475 8.524 -0.049 RESID 28 (K): HA 4.040 4.040 4.039 0.001 RESID 28 (K): CA 57.634 57.634 59.278 -1.644 RESID 28 (K): CB 31.955 31.955 31.713 0.242 RESID 28 (K): H 7.774 7.774 8.344 -0.570 RESID 29 (R): HA 4.195 4.195 4.331 -0.136 RESID 29 (R): CB 30.228 30.228 29.831 0.397 RESID 29 (R): H 7.301 7.301 7.619 -0.318 RESID 30 (N): HA 4.192 4.192 4.333 -0.141 RESID 30 (N): CA 54.629 54.629 54.029 0.600 RESID 30 (N): CB 36.462 36.462 36.422 0.040 RESID 30 (N): H 8.223 8.223 7.913 0.310 RESID 31 (L): HA 4.559 4.559 4.547 0.012 RESID 31 (L): CB 46.311 46.311 46.339 -0.028 RESID 31 (L): H 7.075 7.075 7.431 -0.356 RESID 32 (K): HA 4.734 4.734 4.771 -0.037 RESID 32 (K): CB 31.938 31.938 32.618 -0.680 RESID 32 (K): H 8.248 8.248 8.245 0.003 RESID 33 (I): HA 4.992 4.992 5.147 -0.155 RESID 33 (I): CA 58.504 58.504 58.385 0.119 RESID 33 (I): H 8.480 8.480 8.189 0.291 RESID 34 (C): HA 5.108 5.108 5.332 -0.224 RESID 34 (C): CA 54.418 54.418 59.877 -5.460 RESID 34 (C): CB 39.191 39.191 27.338 11.853 RESID 34 (C): H 7.758 7.758 7.923 -0.165 N HA C CA CB H RESID 3 (I): ----- -0.371 ----- -0.217 -0.452 0.585 RESID 4 (A): ----- -0.435 ----- -0.689 0.077 -0.640 RESID 5 (K): ----- -0.395 ----- -0.039 1.685 -0.800 RESID 6 (N): ----- -0.498 ----- 0.624 -3.295 1.045 RESID 7 (K): ----- 0.040 ----- ----- -1.234 0.157 RESID 8 (E): ----- 0.234 ----- ----- 6.185 -0.166 RESID 9 (C): ----- -0.066 ----- -3.525 16.422 -0.154 RESID 10 (A): ----- -0.492 ----- 0.085 -1.206 0.036 RESID 11 (W): ----- 0.078 ----- ----- -1.057 -0.744 RESID 12 (F): ----- -0.214 ----- ----- -3.098 0.331 RESID 13 (S): ----- 0.051 ----- ----- -0.172 -0.199 RESID 14 (G): ----- ----- ----- -0.138 ----- -0.699 RESID 15 (E): ----- 0.174 ----- 0.349 -0.377 0.177 RESID 16 (W): ----- -0.191 ----- -0.755 -1.151 0.511 RESID 17 (C): ----- 0.239 ----- -4.690 11.579 -0.144 RESID 18 (C): ----- 0.022 ----- ----- 13.377 0.831 RESID 19 (G): ----- ----- ----- -0.334 ----- -0.267 RESID 20 (A): ----- -0.044 ----- ----- -2.538 0.434 RESID 21 (L): ----- -0.197 ----- ----- -1.087 0.090 RESID 22 (S): ----- 0.078 ----- ----- 0.630 0.910 RESID 23 (C): ----- 0.186 ----- -3.371 13.064 0.189 RESID 24 (K): ----- 0.061 ----- -0.402 0.646 0.706 RESID 25 (Y): ----- -0.324 ----- 0.353 -1.681 0.308 RESID 26 (S): ----- -0.056 ----- ----- -0.000 -0.445 RESID 27 (I): ----- 0.014 ----- ----- -0.139 -0.049 RESID 28 (K): ----- 0.001 ----- -1.644 0.242 -0.570 RESID 29 (R): ----- -0.136 ----- ----- 0.397 -0.318 RESID 30 (N): ----- -0.141 ----- 0.600 0.040 0.310 RESID 31 (L): ----- 0.012 ----- ----- -0.028 -0.356 RESID 32 (K): ----- -0.037 ----- ----- -0.680 0.003 RESID 33 (I): ----- -0.155 ----- 0.119 ----- 0.291 RESID 34 (C): ----- -0.224 ----- -5.460 11.853 -0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 35 Average Difference: 0.041 +/- 0.240 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: 2.228 ppm Count: 19 Average Difference: 1.201 +/- 1.928 ppm DATA CS_STAT_INFO CB RMS: 6.158 ppm Count: 30 Average Difference: -2.361 +/- 5.785 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 33 Average Difference: -0.042 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 4.967 -0.044 RESID 2 (C): CA 53.693 53.693 56.780 -3.087 RESID 2 (C): CB 42.729 42.729 29.886 12.844 RESID 2 (C): H 8.404 8.404 8.145 0.259 RESID 3 (I): HA 3.929 3.929 4.354 -0.425 RESID 3 (I): CA 61.148 61.148 61.174 -0.026 RESID 3 (I): CB 38.040 38.040 38.882 -0.842 RESID 3 (I): H 8.924 8.924 8.456 0.468 RESID 4 (A): HA 3.969 3.969 4.398 -0.429 RESID 4 (A): CA 50.824 50.824 51.559 -0.735 RESID 4 (A): CB 20.002 20.002 19.901 0.101 RESID 4 (A): H 7.989 7.989 8.648 -0.659 RESID 5 (K): HA 3.738 3.738 4.138 -0.400 RESID 5 (K): CA 57.064 57.064 57.009 0.055 RESID 5 (K): CB 32.180 32.180 30.700 1.480 RESID 5 (K): H 7.690 7.690 8.601 -0.911 RESID 6 (N): HA 4.151 4.151 4.647 -0.496 RESID 6 (N): CA 54.899 54.899 54.354 0.545 RESID 6 (N): CB 36.680 36.680 40.014 -3.334 RESID 6 (N): H 9.818 9.818 8.645 1.173 RESID 7 (K): HA 4.507 4.507 4.520 -0.013 RESID 7 (K): CB 32.089 32.089 33.375 -1.286 RESID 7 (K): H 7.801 7.801 7.630 0.171 RESID 8 (E): HA 4.699 4.699 4.391 0.308 RESID 8 (E): CB 36.344 36.344 30.037 6.307 RESID 8 (E): H 8.370 8.370 8.521 -0.151 RESID 9 (C): HA 4.870 4.870 4.630 0.240 RESID 9 (C): CA 53.222 53.222 58.443 -5.221 RESID 9 (C): CB 47.025 47.025 27.952 19.073 RESID 9 (C): H 8.157 8.157 8.422 -0.265 RESID 10 (A): HA 4.219 4.219 4.614 -0.395 RESID 10 (A): CA 51.034 51.034 51.452 -0.417 RESID 10 (A): CB 20.222 20.222 19.661 0.561 RESID 10 (A): H 8.169 8.169 8.120 0.049 RESID 11 (W): HA 4.592 4.592 4.417 0.175 RESID 11 (W): CB 28.323 28.323 29.145 -0.823 RESID 11 (W): H 8.070 8.070 8.837 -0.767 RESID 12 (F): HA 4.511 4.511 4.659 -0.148 RESID 12 (F): CB 37.701 37.701 39.966 -2.265 RESID 12 (F): H 8.019 8.019 7.752 0.267 RESID 13 (S): HA 4.366 4.366 4.352 0.014 RESID 13 (S): CB 63.656 63.656 63.517 0.138 RESID 13 (S): H 7.860 7.860 7.856 0.004 RESID 14 (G): CA 44.585 44.585 45.130 -0.545 RESID 14 (G): H 7.866 7.866 8.517 -0.651 RESID 15 (E): HA 4.305 4.305 4.746 -0.441 RESID 15 (E): CA 54.899 54.899 54.927 -0.028 RESID 15 (E): CB 30.697 30.697 31.135 -0.438 RESID 15 (E): H 7.719 7.719 7.473 0.246 RESID 16 (W): HA 4.927 4.927 5.029 -0.102 RESID 16 (W): CA 54.769 54.769 56.507 -1.738 RESID 16 (W): CB 30.442 30.442 31.954 -1.512 RESID 16 (W): H 8.423 8.423 8.378 0.045 RESID 17 (C): HA 5.056 5.056 4.980 0.076 RESID 17 (C): CA 54.656 54.656 58.984 -4.328 RESID 17 (C): CB 38.961 38.961 27.451 11.510 RESID 17 (C): H 8.749 8.749 8.925 -0.176 RESID 18 (C): HA 4.486 4.486 4.413 0.073 RESID 18 (C): CB 40.878 40.878 27.471 13.407 RESID 18 (C): H 9.360 9.360 8.525 0.835 RESID 19 (G): CA 46.925 46.925 47.205 -0.280 RESID 19 (G): H 8.577 8.577 8.830 -0.253 RESID 20 (A): HA 4.445 4.445 4.548 -0.103 RESID 20 (A): CB 17.578 17.578 20.117 -2.539 RESID 20 (A): H 8.625 8.625 8.221 0.404 RESID 21 (L): HA 4.368 4.368 4.659 -0.291 RESID 21 (L): CB 42.127 42.127 43.902 -1.775 RESID 21 (L): H 7.637 7.637 7.626 0.011 RESID 22 (S): HA 4.712 4.712 4.748 -0.036 RESID 22 (S): CB 65.549 65.549 65.441 0.108 RESID 22 (S): H 9.351 9.351 8.448 0.903 RESID 23 (C): HA 4.888 4.888 4.670 0.218 RESID 23 (C): CA 54.909 54.909 58.209 -3.300 RESID 23 (C): CB 39.453 39.453 26.423 13.030 RESID 23 (C): H 8.690 8.690 8.611 0.079 RESID 24 (K): HA 4.868 4.868 4.844 0.024 RESID 24 (K): CA 54.213 54.213 54.450 -0.237 RESID 24 (K): CB 36.333 36.333 35.330 1.003 RESID 24 (K): H 9.202 9.202 8.539 0.663 RESID 25 (Y): HA 4.167 4.167 4.482 -0.315 RESID 25 (Y): CA 59.208 59.208 59.149 0.059 RESID 25 (Y): CB 37.979 37.979 39.304 -1.325 RESID 25 (Y): H 8.912 8.912 8.690 0.222 RESID 26 (S): HA 4.597 4.597 4.677 -0.080 RESID 26 (S): CB 63.103 63.103 63.201 -0.098 RESID 26 (S): H 8.099 8.099 8.499 -0.400 RESID 27 (I): HA 3.795 3.795 3.849 -0.054 RESID 27 (I): CB 37.740 37.740 37.949 -0.208 RESID 27 (I): H 8.475 8.475 8.616 -0.141 RESID 28 (K): HA 4.040 4.040 4.064 -0.024 RESID 28 (K): CA 57.634 57.634 59.287 -1.653 RESID 28 (K): CB 31.955 31.955 31.596 0.359 RESID 28 (K): H 7.774 7.774 8.408 -0.634 RESID 29 (R): HA 4.195 4.195 4.365 -0.170 RESID 29 (R): CB 30.228 30.228 29.616 0.612 RESID 29 (R): H 7.301 7.301 7.975 -0.674 RESID 30 (N): HA 4.192 4.192 4.286 -0.094 RESID 30 (N): CA 54.629 54.629 54.054 0.575 RESID 30 (N): CB 36.462 36.462 36.656 -0.194 RESID 30 (N): H 8.223 8.223 7.786 0.437 RESID 31 (L): HA 4.559 4.559 4.484 0.075 RESID 31 (L): CB 46.311 46.311 46.408 -0.097 RESID 31 (L): H 7.075 7.075 7.574 -0.499 RESID 32 (K): HA 4.734 4.734 4.792 -0.058 RESID 32 (K): CB 31.938 31.938 32.849 -0.911 RESID 32 (K): H 8.248 8.248 8.188 0.060 RESID 33 (I): HA 4.992 4.992 5.097 -0.105 RESID 33 (I): CA 58.504 58.504 58.270 0.234 RESID 33 (I): H 8.480 8.480 8.262 0.218 RESID 34 (C): HA 5.108 5.108 5.358 -0.250 RESID 34 (C): CA 54.418 54.418 59.523 -5.105 RESID 34 (C): CB 39.191 39.191 27.327 11.864 RESID 34 (C): H 7.758 7.758 7.899 -0.141 N HA C CA CB H RESID 3 (I): ----- -0.425 ----- -0.026 -0.842 0.468 RESID 4 (A): ----- -0.429 ----- -0.735 0.101 -0.659 RESID 5 (K): ----- -0.400 ----- 0.055 1.480 -0.911 RESID 6 (N): ----- -0.496 ----- 0.545 -3.334 1.173 RESID 7 (K): ----- -0.013 ----- ----- -1.286 0.171 RESID 8 (E): ----- 0.308 ----- ----- 6.307 -0.151 RESID 9 (C): ----- 0.240 ----- -5.221 19.073 -0.265 RESID 10 (A): ----- -0.395 ----- -0.417 0.561 0.049 RESID 11 (W): ----- 0.175 ----- ----- -0.823 -0.767 RESID 12 (F): ----- -0.148 ----- ----- -2.265 0.267 RESID 13 (S): ----- 0.014 ----- ----- 0.138 0.004 RESID 14 (G): ----- ----- ----- -0.545 ----- -0.651 RESID 15 (E): ----- -0.441 ----- -0.028 -0.438 0.246 RESID 16 (W): ----- -0.102 ----- -1.738 -1.512 0.045 RESID 17 (C): ----- 0.076 ----- -4.328 11.510 -0.176 RESID 18 (C): ----- 0.073 ----- ----- 13.407 0.835 RESID 19 (G): ----- ----- ----- -0.280 ----- -0.253 RESID 20 (A): ----- -0.103 ----- ----- -2.539 0.404 RESID 21 (L): ----- -0.291 ----- ----- -1.775 0.011 RESID 22 (S): ----- -0.036 ----- ----- 0.108 0.903 RESID 23 (C): ----- 0.218 ----- -3.300 13.030 0.079 RESID 24 (K): ----- 0.024 ----- -0.237 1.003 0.663 RESID 25 (Y): ----- -0.315 ----- 0.059 -1.325 0.222 RESID 26 (S): ----- -0.080 ----- ----- -0.098 -0.400 RESID 27 (I): ----- -0.054 ----- ----- -0.208 -0.141 RESID 28 (K): ----- -0.024 ----- -1.653 0.359 -0.634 RESID 29 (R): ----- -0.170 ----- ----- 0.612 -0.674 RESID 30 (N): ----- -0.094 ----- 0.575 -0.194 0.437 RESID 31 (L): ----- 0.075 ----- ----- -0.097 -0.499 RESID 32 (K): ----- -0.058 ----- ----- -0.911 0.060 RESID 33 (I): ----- -0.105 ----- 0.234 ----- 0.218 RESID 34 (C): ----- -0.250 ----- -5.105 11.864 -0.141 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: 35 Average Difference: 0.061 +/- 0.241 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: 2.295 ppm Count: 19 Average Difference: 1.328 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 6.401 ppm Count: 30 Average Difference: -2.492 +/- 5.997 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 33 Average Difference: -0.006 +/- 0.500 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.097 -0.174 RESID 2 (C): CA 53.693 53.693 57.323 -3.630 RESID 2 (C): CB 42.729 42.729 29.587 13.142 RESID 2 (C): H 8.404 8.404 7.796 0.608 RESID 3 (I): HA 3.929 3.929 4.337 -0.408 RESID 3 (I): CA 61.148 61.148 61.347 -0.199 RESID 3 (I): CB 38.040 38.040 38.663 -0.623 RESID 3 (I): H 8.924 8.924 8.360 0.564 RESID 4 (A): HA 3.969 3.969 4.399 -0.430 RESID 4 (A): CA 50.824 50.824 51.468 -0.644 RESID 4 (A): CB 20.002 20.002 19.999 0.003 RESID 4 (A): H 7.989 7.989 8.655 -0.666 RESID 5 (K): HA 3.738 3.738 4.153 -0.415 RESID 5 (K): CA 57.064 57.064 57.147 -0.083 RESID 5 (K): CB 32.180 32.180 30.596 1.584 RESID 5 (K): H 7.690 7.690 8.433 -0.743 RESID 6 (N): HA 4.151 4.151 4.684 -0.533 RESID 6 (N): CA 54.899 54.899 54.158 0.741 RESID 6 (N): CB 36.680 36.680 40.717 -4.037 RESID 6 (N): H 9.818 9.818 8.704 1.114 RESID 7 (K): HA 4.507 4.507 4.490 0.017 RESID 7 (K): CB 32.089 32.089 33.236 -1.147 RESID 7 (K): H 7.801 7.801 7.520 0.281 RESID 8 (E): HA 4.699 4.699 4.521 0.178 RESID 8 (E): CB 36.344 36.344 30.184 6.160 RESID 8 (E): H 8.370 8.370 8.517 -0.147 RESID 9 (C): HA 4.870 4.870 4.914 -0.044 RESID 9 (C): CA 53.222 53.222 56.227 -3.006 RESID 9 (C): CB 47.025 47.025 30.430 16.595 RESID 9 (C): H 8.157 8.157 8.174 -0.017 RESID 10 (A): HA 4.219 4.219 4.720 -0.501 RESID 10 (A): CA 51.034 51.034 51.029 0.005 RESID 10 (A): CB 20.222 20.222 20.187 0.035 RESID 10 (A): H 8.169 8.169 8.332 -0.163 RESID 11 (W): HA 4.592 4.592 4.542 0.050 RESID 11 (W): CB 28.323 28.323 29.123 -0.800 RESID 11 (W): H 8.070 8.070 8.929 -0.859 RESID 12 (F): HA 4.511 4.511 4.798 -0.287 RESID 12 (F): CB 37.701 37.701 40.255 -2.554 RESID 12 (F): H 8.019 8.019 7.820 0.199 RESID 13 (S): HA 4.366 4.366 4.334 0.032 RESID 13 (S): CB 63.656 63.656 63.623 0.033 RESID 13 (S): H 7.860 7.860 7.997 -0.137 RESID 14 (G): CA 44.585 44.585 44.880 -0.295 RESID 14 (G): H 7.866 7.866 8.584 -0.718 RESID 15 (E): HA 4.305 4.305 3.881 0.424 RESID 15 (E): CA 54.899 54.899 54.871 0.028 RESID 15 (E): CB 30.697 30.697 31.035 -0.338 RESID 15 (E): H 7.719 7.719 7.323 0.396 RESID 16 (W): HA 4.927 4.927 5.082 -0.155 RESID 16 (W): CA 54.769 54.769 54.678 0.091 RESID 16 (W): CB 30.442 30.442 30.969 -0.527 RESID 16 (W): H 8.423 8.423 7.910 0.513 RESID 17 (C): HA 5.056 5.056 4.782 0.274 RESID 17 (C): CA 54.656 54.656 59.340 -4.684 RESID 17 (C): CB 38.961 38.961 27.495 11.466 RESID 17 (C): H 8.749 8.749 8.911 -0.162 RESID 18 (C): HA 4.486 4.486 4.445 0.041 RESID 18 (C): CB 40.878 40.878 27.567 13.311 RESID 18 (C): H 9.360 9.360 8.520 0.840 RESID 19 (G): CA 46.925 46.925 47.255 -0.330 RESID 19 (G): H 8.577 8.577 8.824 -0.247 RESID 20 (A): HA 4.445 4.445 4.492 -0.047 RESID 20 (A): CB 17.578 17.578 20.038 -2.460 RESID 20 (A): H 8.625 8.625 8.183 0.442 RESID 21 (L): HA 4.368 4.368 4.580 -0.212 RESID 21 (L): CB 42.127 42.127 43.488 -1.361 RESID 21 (L): H 7.637 7.637 7.574 0.063 RESID 22 (S): HA 4.712 4.712 4.731 -0.019 RESID 22 (S): CB 65.549 65.549 65.160 0.389 RESID 22 (S): H 9.351 9.351 8.457 0.894 RESID 23 (C): HA 4.888 4.888 4.607 0.281 RESID 23 (C): CA 54.909 54.909 58.500 -3.591 RESID 23 (C): CB 39.453 39.453 26.618 12.835 RESID 23 (C): H 8.690 8.690 8.543 0.147 RESID 24 (K): HA 4.868 4.868 4.887 -0.019 RESID 24 (K): CA 54.213 54.213 54.511 -0.298 RESID 24 (K): CB 36.333 36.333 35.561 0.772 RESID 24 (K): H 9.202 9.202 8.811 0.391 RESID 25 (Y): HA 4.167 4.167 4.526 -0.359 RESID 25 (Y): CA 59.208 59.208 59.092 0.116 RESID 25 (Y): CB 37.979 37.979 39.228 -1.249 RESID 25 (Y): H 8.912 8.912 8.730 0.182 RESID 26 (S): HA 4.597 4.597 4.686 -0.089 RESID 26 (S): CB 63.103 63.103 63.162 -0.059 RESID 26 (S): H 8.099 8.099 8.536 -0.437 RESID 27 (I): HA 3.795 3.795 3.836 -0.041 RESID 27 (I): CB 37.740 37.740 37.767 -0.027 RESID 27 (I): H 8.475 8.475 8.574 -0.099 RESID 28 (K): HA 4.040 4.040 4.058 -0.018 RESID 28 (K): CA 57.634 57.634 59.120 -1.486 RESID 28 (K): CB 31.955 31.955 31.498 0.457 RESID 28 (K): H 7.774 7.774 8.483 -0.709 RESID 29 (R): HA 4.195 4.195 4.353 -0.158 RESID 29 (R): CB 30.228 30.228 29.666 0.562 RESID 29 (R): H 7.301 7.301 7.858 -0.557 RESID 30 (N): HA 4.192 4.192 4.292 -0.100 RESID 30 (N): CA 54.629 54.629 54.077 0.552 RESID 30 (N): CB 36.462 36.462 36.691 -0.229 RESID 30 (N): H 8.223 8.223 7.949 0.274 RESID 31 (L): HA 4.559 4.559 4.534 0.025 RESID 31 (L): CB 46.311 46.311 46.878 -0.567 RESID 31 (L): H 7.075 7.075 7.571 -0.496 RESID 32 (K): HA 4.734 4.734 4.794 -0.060 RESID 32 (K): CB 31.938 31.938 32.988 -1.050 RESID 32 (K): H 8.248 8.248 8.458 -0.210 RESID 33 (I): HA 4.992 4.992 4.998 -0.006 RESID 33 (I): CA 58.504 58.504 58.311 0.193 RESID 33 (I): H 8.480 8.480 8.279 0.201 RESID 34 (C): HA 5.108 5.108 5.398 -0.290 RESID 34 (C): CA 54.418 54.418 59.687 -5.269 RESID 34 (C): CB 39.191 39.191 27.593 11.598 RESID 34 (C): H 7.758 7.758 7.874 -0.116 N HA C CA CB H RESID 3 (I): ----- -0.408 ----- -0.199 -0.623 0.564 RESID 4 (A): ----- -0.430 ----- -0.644 0.003 -0.666 RESID 5 (K): ----- -0.415 ----- -0.083 1.584 -0.743 RESID 6 (N): ----- -0.533 ----- 0.741 -4.037 1.114 RESID 7 (K): ----- 0.017 ----- ----- -1.147 0.281 RESID 8 (E): ----- 0.178 ----- ----- 6.160 -0.147 RESID 9 (C): ----- -0.044 ----- -3.006 16.595 -0.017 RESID 10 (A): ----- -0.501 ----- 0.005 0.035 -0.163 RESID 11 (W): ----- 0.050 ----- ----- -0.800 -0.859 RESID 12 (F): ----- -0.287 ----- ----- -2.554 0.199 RESID 13 (S): ----- 0.032 ----- ----- 0.033 -0.137 RESID 14 (G): ----- ----- ----- -0.295 ----- -0.718 RESID 15 (E): ----- 0.424 ----- 0.028 -0.338 0.396 RESID 16 (W): ----- -0.155 ----- 0.091 -0.527 0.513 RESID 17 (C): ----- 0.274 ----- -4.684 11.466 -0.162 RESID 18 (C): ----- 0.041 ----- ----- 13.311 0.840 RESID 19 (G): ----- ----- ----- -0.330 ----- -0.247 RESID 20 (A): ----- -0.047 ----- ----- -2.460 0.442 RESID 21 (L): ----- -0.212 ----- ----- -1.361 0.063 RESID 22 (S): ----- -0.019 ----- ----- 0.389 0.894 RESID 23 (C): ----- 0.281 ----- -3.591 12.835 0.147 RESID 24 (K): ----- -0.019 ----- -0.298 0.772 0.391 RESID 25 (Y): ----- -0.359 ----- 0.116 -1.249 0.182 RESID 26 (S): ----- -0.089 ----- ----- -0.059 -0.437 RESID 27 (I): ----- -0.041 ----- ----- -0.027 -0.099 RESID 28 (K): ----- -0.018 ----- -1.486 0.457 -0.709 RESID 29 (R): ----- -0.158 ----- ----- 0.562 -0.557 RESID 30 (N): ----- -0.100 ----- 0.552 -0.229 0.274 RESID 31 (L): ----- 0.025 ----- ----- -0.567 -0.496 RESID 32 (K): ----- -0.060 ----- ----- -1.050 -0.210 RESID 33 (I): ----- -0.006 ----- 0.193 ----- 0.201 RESID 34 (C): ----- -0.290 ----- -5.269 11.598 -0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 35 Average Difference: 0.052 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.160 ppm Count: 19 Average Difference: 1.147 +/- 1.881 ppm DATA CS_STAT_INFO CB RMS: 6.149 ppm Count: 30 Average Difference: -2.397 +/- 5.759 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 33 Average Difference: -0.019 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.340 -0.417 RESID 2 (C): CA 53.693 53.693 56.434 -2.741 RESID 2 (C): CB 42.729 42.729 29.823 12.906 RESID 2 (C): H 8.404 8.404 7.650 0.754 RESID 3 (I): HA 3.929 3.929 4.274 -0.345 RESID 3 (I): CA 61.148 61.148 61.335 -0.187 RESID 3 (I): CB 38.040 38.040 38.822 -0.782 RESID 3 (I): H 8.924 8.924 8.450 0.474 RESID 4 (A): HA 3.969 3.969 4.401 -0.432 RESID 4 (A): CA 50.824 50.824 51.428 -0.604 RESID 4 (A): CB 20.002 20.002 20.009 -0.007 RESID 4 (A): H 7.989 7.989 8.660 -0.671 RESID 5 (K): HA 3.738 3.738 4.144 -0.406 RESID 5 (K): CA 57.064 57.064 57.049 0.015 RESID 5 (K): CB 32.180 32.180 30.792 1.388 RESID 5 (K): H 7.690 7.690 8.538 -0.848 RESID 6 (N): HA 4.151 4.151 4.669 -0.518 RESID 6 (N): CA 54.899 54.899 53.966 0.933 RESID 6 (N): CB 36.680 36.680 40.480 -3.800 RESID 6 (N): H 9.818 9.818 8.656 1.162 RESID 7 (K): HA 4.507 4.507 4.518 -0.011 RESID 7 (K): CB 32.089 32.089 33.359 -1.270 RESID 7 (K): H 7.801 7.801 7.689 0.112 RESID 8 (E): HA 4.699 4.699 4.438 0.261 RESID 8 (E): CB 36.344 36.344 30.093 6.251 RESID 8 (E): H 8.370 8.370 8.519 -0.149 RESID 9 (C): HA 4.870 4.870 4.746 0.124 RESID 9 (C): CA 53.222 53.222 58.462 -5.240 RESID 9 (C): CB 47.025 47.025 28.119 18.905 RESID 9 (C): H 8.157 8.157 8.423 -0.266 RESID 10 (A): HA 4.219 4.219 4.651 -0.432 RESID 10 (A): CA 51.034 51.034 51.551 -0.517 RESID 10 (A): CB 20.222 20.222 19.674 0.548 RESID 10 (A): H 8.169 8.169 8.164 0.005 RESID 11 (W): HA 4.592 4.592 4.557 0.035 RESID 11 (W): CB 28.323 28.323 29.197 -0.874 RESID 11 (W): H 8.070 8.070 8.903 -0.833 RESID 12 (F): HA 4.511 4.511 4.803 -0.292 RESID 12 (F): CB 37.701 37.701 40.366 -2.665 RESID 12 (F): H 8.019 8.019 7.813 0.206 RESID 13 (S): HA 4.366 4.366 4.301 0.065 RESID 13 (S): CB 63.656 63.656 63.628 0.028 RESID 13 (S): H 7.860 7.860 7.994 -0.134 RESID 14 (G): CA 44.585 44.585 44.733 -0.148 RESID 14 (G): H 7.866 7.866 8.664 -0.798 RESID 15 (E): HA 4.305 4.305 3.897 0.408 RESID 15 (E): CA 54.899 54.899 55.176 -0.277 RESID 15 (E): CB 30.697 30.697 31.111 -0.414 RESID 15 (E): H 7.719 7.719 7.307 0.412 RESID 16 (W): HA 4.927 4.927 5.080 -0.153 RESID 16 (W): CA 54.769 54.769 54.629 0.140 RESID 16 (W): CB 30.442 30.442 30.836 -0.394 RESID 16 (W): H 8.423 8.423 7.968 0.455 RESID 17 (C): HA 5.056 5.056 4.754 0.302 RESID 17 (C): CA 54.656 54.656 59.160 -4.504 RESID 17 (C): CB 38.961 38.961 28.057 10.904 RESID 17 (C): H 8.749 8.749 8.885 -0.136 RESID 18 (C): HA 4.486 4.486 4.516 -0.030 RESID 18 (C): CB 40.878 40.878 27.772 13.106 RESID 18 (C): H 9.360 9.360 8.557 0.803 RESID 19 (G): CA 46.925 46.925 47.302 -0.377 RESID 19 (G): H 8.577 8.577 8.829 -0.252 RESID 20 (A): HA 4.445 4.445 4.477 -0.032 RESID 20 (A): CB 17.578 17.578 20.152 -2.574 RESID 20 (A): H 8.625 8.625 8.180 0.445 RESID 21 (L): HA 4.368 4.368 4.528 -0.160 RESID 21 (L): CB 42.127 42.127 43.186 -1.059 RESID 21 (L): H 7.637 7.637 7.560 0.077 RESID 22 (S): HA 4.712 4.712 4.682 0.030 RESID 22 (S): CB 65.549 65.549 65.059 0.490 RESID 22 (S): H 9.351 9.351 8.424 0.927 RESID 23 (C): HA 4.888 4.888 4.746 0.142 RESID 23 (C): CA 54.909 54.909 58.125 -3.216 RESID 23 (C): CB 39.453 39.453 26.803 12.650 RESID 23 (C): H 8.690 8.690 8.686 0.004 RESID 24 (K): HA 4.868 4.868 4.906 -0.038 RESID 24 (K): CA 54.213 54.213 54.789 -0.576 RESID 24 (K): CB 36.333 36.333 36.077 0.257 RESID 24 (K): H 9.202 9.202 8.870 0.332 RESID 25 (Y): HA 4.167 4.167 4.518 -0.351 RESID 25 (Y): CA 59.208 59.208 59.023 0.185 RESID 25 (Y): CB 37.979 37.979 39.233 -1.254 RESID 25 (Y): H 8.912 8.912 8.751 0.161 RESID 26 (S): HA 4.597 4.597 4.666 -0.069 RESID 26 (S): CB 63.103 63.103 63.359 -0.256 RESID 26 (S): H 8.099 8.099 8.550 -0.451 RESID 27 (I): HA 3.795 3.795 3.848 -0.053 RESID 27 (I): CB 37.740 37.740 37.940 -0.200 RESID 27 (I): H 8.475 8.475 8.654 -0.179 RESID 28 (K): HA 4.040 4.040 4.063 -0.023 RESID 28 (K): CA 57.634 57.634 59.291 -1.657 RESID 28 (K): CB 31.955 31.955 31.581 0.374 RESID 28 (K): H 7.774 7.774 8.426 -0.652 RESID 29 (R): HA 4.195 4.195 4.375 -0.180 RESID 29 (R): CB 30.228 30.228 29.667 0.561 RESID 29 (R): H 7.301 7.301 7.958 -0.657 RESID 30 (N): HA 4.192 4.192 4.282 -0.090 RESID 30 (N): CA 54.629 54.629 53.985 0.644 RESID 30 (N): CB 36.462 36.462 36.425 0.038 RESID 30 (N): H 8.223 8.223 7.802 0.421 RESID 31 (L): HA 4.559 4.559 4.525 0.034 RESID 31 (L): CB 46.311 46.311 46.312 -0.001 RESID 31 (L): H 7.075 7.075 7.504 -0.429 RESID 32 (K): HA 4.734 4.734 4.821 -0.087 RESID 32 (K): CB 31.938 31.938 32.834 -0.896 RESID 32 (K): H 8.248 8.248 8.212 0.036 RESID 33 (I): HA 4.992 4.992 5.140 -0.148 RESID 33 (I): CA 58.504 58.504 58.305 0.199 RESID 33 (I): H 8.480 8.480 8.332 0.148 RESID 34 (C): HA 5.108 5.108 5.380 -0.272 RESID 34 (C): CA 54.418 54.418 59.777 -5.359 RESID 34 (C): CB 39.191 39.191 27.235 11.956 RESID 34 (C): H 7.758 7.758 7.872 -0.114 N HA C CA CB H RESID 3 (I): ----- -0.345 ----- -0.187 -0.782 0.474 RESID 4 (A): ----- -0.432 ----- -0.604 -0.007 -0.671 RESID 5 (K): ----- -0.406 ----- 0.015 1.388 -0.848 RESID 6 (N): ----- -0.518 ----- 0.933 -3.800 1.162 RESID 7 (K): ----- -0.011 ----- ----- -1.270 0.112 RESID 8 (E): ----- 0.261 ----- ----- 6.251 -0.149 RESID 9 (C): ----- 0.124 ----- -5.240 18.905 -0.266 RESID 10 (A): ----- -0.432 ----- -0.517 0.548 0.005 RESID 11 (W): ----- 0.035 ----- ----- -0.874 -0.833 RESID 12 (F): ----- -0.292 ----- ----- -2.665 0.206 RESID 13 (S): ----- 0.065 ----- ----- 0.028 -0.134 RESID 14 (G): ----- ----- ----- -0.148 ----- -0.798 RESID 15 (E): ----- 0.408 ----- -0.277 -0.414 0.412 RESID 16 (W): ----- -0.153 ----- 0.140 -0.394 0.455 RESID 17 (C): ----- 0.302 ----- -4.504 10.904 -0.136 RESID 18 (C): ----- -0.030 ----- ----- 13.106 0.803 RESID 19 (G): ----- ----- ----- -0.377 ----- -0.252 RESID 20 (A): ----- -0.032 ----- ----- -2.574 0.445 RESID 21 (L): ----- -0.160 ----- ----- -1.059 0.077 RESID 22 (S): ----- 0.030 ----- ----- 0.490 0.927 RESID 23 (C): ----- 0.142 ----- -3.216 12.650 0.004 RESID 24 (K): ----- -0.038 ----- -0.576 0.257 0.332 RESID 25 (Y): ----- -0.351 ----- 0.185 -1.254 0.161 RESID 26 (S): ----- -0.069 ----- ----- -0.256 -0.451 RESID 27 (I): ----- -0.053 ----- ----- -0.200 -0.179 RESID 28 (K): ----- -0.023 ----- -1.657 0.374 -0.652 RESID 29 (R): ----- -0.180 ----- ----- 0.561 -0.657 RESID 30 (N): ----- -0.090 ----- 0.644 0.038 0.421 RESID 31 (L): ----- 0.034 ----- ----- -0.001 -0.429 RESID 32 (K): ----- -0.087 ----- ----- -0.896 0.036 RESID 33 (I): ----- -0.148 ----- 0.199 ----- 0.148 RESID 34 (C): ----- -0.272 ----- -5.359 11.956 -0.114 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 35 Average Difference: 0.055 +/- 0.257 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: 2.291 ppm Count: 19 Average Difference: 1.226 +/- 1.988 ppm DATA CS_STAT_INFO CB RMS: 6.311 ppm Count: 30 Average Difference: -2.464 +/- 5.909 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 33 Average Difference: -0.011 +/- 0.518 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 4.969 -0.046 RESID 2 (C): CA 53.693 53.693 56.884 -3.191 RESID 2 (C): CB 42.729 42.729 30.347 12.382 RESID 2 (C): H 8.404 8.404 8.337 0.067 RESID 3 (I): HA 3.929 3.929 4.306 -0.377 RESID 3 (I): CA 61.148 61.148 61.298 -0.151 RESID 3 (I): CB 38.040 38.040 37.863 0.177 RESID 3 (I): H 8.924 8.924 8.280 0.644 RESID 4 (A): HA 3.969 3.969 4.348 -0.379 RESID 4 (A): CA 50.824 50.824 51.415 -0.591 RESID 4 (A): CB 20.002 20.002 20.051 -0.049 RESID 4 (A): H 7.989 7.989 8.610 -0.621 RESID 5 (K): HA 3.738 3.738 4.231 -0.493 RESID 5 (K): CA 57.064 57.064 57.220 -0.156 RESID 5 (K): CB 32.180 32.180 30.448 1.732 RESID 5 (K): H 7.690 7.690 8.532 -0.842 RESID 6 (N): HA 4.151 4.151 4.684 -0.533 RESID 6 (N): CA 54.899 54.899 53.792 1.107 RESID 6 (N): CB 36.680 36.680 40.187 -3.507 RESID 6 (N): H 9.818 9.818 8.606 1.212 RESID 7 (K): HA 4.507 4.507 4.510 -0.003 RESID 7 (K): CB 32.089 32.089 33.350 -1.261 RESID 7 (K): H 7.801 7.801 7.705 0.096 RESID 8 (E): HA 4.699 4.699 4.496 0.203 RESID 8 (E): CB 36.344 36.344 30.250 6.094 RESID 8 (E): H 8.370 8.370 8.544 -0.174 RESID 9 (C): HA 4.870 4.870 4.941 -0.071 RESID 9 (C): CA 53.222 53.222 56.610 -3.388 RESID 9 (C): CB 47.025 47.025 30.258 16.767 RESID 9 (C): H 8.157 8.157 8.172 -0.015 RESID 10 (A): HA 4.219 4.219 4.721 -0.502 RESID 10 (A): CA 51.034 51.034 50.840 0.194 RESID 10 (A): CB 20.222 20.222 21.256 -1.034 RESID 10 (A): H 8.169 8.169 8.211 -0.042 RESID 11 (W): HA 4.592 4.592 4.500 0.092 RESID 11 (W): CB 28.323 28.323 29.370 -1.047 RESID 11 (W): H 8.070 8.070 8.829 -0.759 RESID 12 (F): HA 4.511 4.511 4.730 -0.219 RESID 12 (F): CB 37.701 37.701 40.794 -3.093 RESID 12 (F): H 8.019 8.019 7.693 0.326 RESID 13 (S): HA 4.366 4.366 4.308 0.058 RESID 13 (S): CB 63.656 63.656 63.864 -0.207 RESID 13 (S): H 7.860 7.860 8.106 -0.246 RESID 14 (G): CA 44.585 44.585 44.722 -0.137 RESID 14 (G): H 7.866 7.866 8.567 -0.701 RESID 15 (E): HA 4.305 4.305 4.137 0.168 RESID 15 (E): CA 54.899 54.899 54.541 0.358 RESID 15 (E): CB 30.697 30.697 31.023 -0.326 RESID 15 (E): H 7.719 7.719 7.595 0.124 RESID 16 (W): HA 4.927 4.927 5.140 -0.213 RESID 16 (W): CA 54.769 54.769 55.625 -0.856 RESID 16 (W): CB 30.442 30.442 31.611 -1.169 RESID 16 (W): H 8.423 8.423 7.952 0.471 RESID 17 (C): HA 5.056 5.056 4.756 0.300 RESID 17 (C): CA 54.656 54.656 59.400 -4.744 RESID 17 (C): CB 38.961 38.961 27.396 11.565 RESID 17 (C): H 8.749 8.749 8.858 -0.109 RESID 18 (C): HA 4.486 4.486 4.480 0.006 RESID 18 (C): CB 40.878 40.878 27.756 13.122 RESID 18 (C): H 9.360 9.360 8.490 0.870 RESID 19 (G): CA 46.925 46.925 47.259 -0.334 RESID 19 (G): H 8.577 8.577 8.846 -0.269 RESID 20 (A): HA 4.445 4.445 4.481 -0.036 RESID 20 (A): CB 17.578 17.578 20.162 -2.584 RESID 20 (A): H 8.625 8.625 8.186 0.439 RESID 21 (L): HA 4.368 4.368 4.525 -0.157 RESID 21 (L): CB 42.127 42.127 43.193 -1.066 RESID 21 (L): H 7.637 7.637 7.574 0.063 RESID 22 (S): HA 4.712 4.712 4.588 0.124 RESID 22 (S): CB 65.549 65.549 64.874 0.675 RESID 22 (S): H 9.351 9.351 8.351 1.000 RESID 23 (C): HA 4.888 4.888 4.742 0.146 RESID 23 (C): CA 54.909 54.909 58.284 -3.375 RESID 23 (C): CB 39.453 39.453 26.761 12.692 RESID 23 (C): H 8.690 8.690 8.421 0.269 RESID 24 (K): HA 4.868 4.868 4.802 0.066 RESID 24 (K): CA 54.213 54.213 54.864 -0.651 RESID 24 (K): CB 36.333 36.333 35.785 0.548 RESID 24 (K): H 9.202 9.202 8.466 0.736 RESID 25 (Y): HA 4.167 4.167 4.487 -0.320 RESID 25 (Y): CA 59.208 59.208 58.923 0.285 RESID 25 (Y): CB 37.979 37.979 39.731 -1.752 RESID 25 (Y): H 8.912 8.912 8.570 0.342 RESID 26 (S): HA 4.597 4.597 4.702 -0.105 RESID 26 (S): CB 63.103 63.103 63.157 -0.054 RESID 26 (S): H 8.099 8.099 8.531 -0.432 RESID 27 (I): HA 3.795 3.795 3.831 -0.036 RESID 27 (I): CB 37.740 37.740 37.787 -0.047 RESID 27 (I): H 8.475 8.475 8.605 -0.130 RESID 28 (K): HA 4.040 4.040 4.058 -0.018 RESID 28 (K): CA 57.634 57.634 59.095 -1.461 RESID 28 (K): CB 31.955 31.955 31.635 0.320 RESID 28 (K): H 7.774 7.774 8.402 -0.628 RESID 29 (R): HA 4.195 4.195 4.356 -0.161 RESID 29 (R): CB 30.228 30.228 30.105 0.123 RESID 29 (R): H 7.301 7.301 7.485 -0.184 RESID 30 (N): HA 4.192 4.192 4.331 -0.139 RESID 30 (N): CA 54.629 54.629 54.380 0.249 RESID 30 (N): CB 36.462 36.462 36.924 -0.462 RESID 30 (N): H 8.223 8.223 8.051 0.172 RESID 31 (L): HA 4.559 4.559 4.499 0.060 RESID 31 (L): CB 46.311 46.311 46.686 -0.375 RESID 31 (L): H 7.075 7.075 7.432 -0.357 RESID 32 (K): HA 4.734 4.734 4.757 -0.023 RESID 32 (K): CB 31.938 31.938 32.557 -0.619 RESID 32 (K): H 8.248 8.248 8.245 0.003 RESID 33 (I): HA 4.992 4.992 5.017 -0.025 RESID 33 (I): CA 58.504 58.504 58.375 0.129 RESID 33 (I): H 8.480 8.480 8.114 0.366 RESID 34 (C): HA 5.108 5.108 5.364 -0.256 RESID 34 (C): CA 54.418 54.418 59.358 -4.940 RESID 34 (C): CB 39.191 39.191 26.919 12.272 RESID 34 (C): H 7.758 7.758 8.023 -0.265 N HA C CA CB H RESID 3 (I): ----- -0.377 ----- -0.151 0.177 0.644 RESID 4 (A): ----- -0.379 ----- -0.591 -0.049 -0.621 RESID 5 (K): ----- -0.493 ----- -0.156 1.732 -0.842 RESID 6 (N): ----- -0.533 ----- 1.107 -3.507 1.212 RESID 7 (K): ----- -0.003 ----- ----- -1.261 0.096 RESID 8 (E): ----- 0.203 ----- ----- 6.094 -0.174 RESID 9 (C): ----- -0.071 ----- -3.388 16.767 -0.015 RESID 10 (A): ----- -0.502 ----- 0.194 -1.034 -0.042 RESID 11 (W): ----- 0.092 ----- ----- -1.047 -0.759 RESID 12 (F): ----- -0.219 ----- ----- -3.093 0.326 RESID 13 (S): ----- 0.058 ----- ----- -0.207 -0.246 RESID 14 (G): ----- ----- ----- -0.137 ----- -0.701 RESID 15 (E): ----- 0.168 ----- 0.358 -0.326 0.124 RESID 16 (W): ----- -0.213 ----- -0.856 -1.169 0.471 RESID 17 (C): ----- 0.300 ----- -4.744 11.565 -0.109 RESID 18 (C): ----- 0.006 ----- ----- 13.122 0.870 RESID 19 (G): ----- ----- ----- -0.334 ----- -0.269 RESID 20 (A): ----- -0.036 ----- ----- -2.584 0.439 RESID 21 (L): ----- -0.157 ----- ----- -1.066 0.063 RESID 22 (S): ----- 0.124 ----- ----- 0.675 1.000 RESID 23 (C): ----- 0.146 ----- -3.375 12.692 0.269 RESID 24 (K): ----- 0.066 ----- -0.651 0.548 0.736 RESID 25 (Y): ----- -0.320 ----- 0.285 -1.752 0.342 RESID 26 (S): ----- -0.105 ----- ----- -0.054 -0.432 RESID 27 (I): ----- -0.036 ----- ----- -0.047 -0.130 RESID 28 (K): ----- -0.018 ----- -1.461 0.320 -0.628 RESID 29 (R): ----- -0.161 ----- ----- 0.123 -0.184 RESID 30 (N): ----- -0.139 ----- 0.249 -0.462 0.172 RESID 31 (L): ----- 0.060 ----- ----- -0.375 -0.357 RESID 32 (K): ----- -0.023 ----- ----- -0.619 0.003 RESID 33 (I): ----- -0.025 ----- 0.129 ----- 0.366 RESID 34 (C): ----- -0.256 ----- -4.940 12.272 -0.265 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 35 Average Difference: 0.046 +/- 0.246 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: 2.119 ppm Count: 19 Average Difference: 1.140 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 6.142 ppm Count: 30 Average Difference: -2.327 +/- 5.782 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 33 Average Difference: -0.043 +/- 0.506 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 4.957 -0.034 RESID 2 (C): CA 53.693 53.693 57.114 -3.421 RESID 2 (C): CB 42.729 42.729 30.136 12.593 RESID 2 (C): H 8.404 8.404 8.214 0.190 RESID 3 (I): HA 3.929 3.929 4.339 -0.410 RESID 3 (I): CA 61.148 61.148 61.181 -0.033 RESID 3 (I): CB 38.040 38.040 38.313 -0.273 RESID 3 (I): H 8.924 8.924 8.350 0.574 RESID 4 (A): HA 3.969 3.969 4.401 -0.432 RESID 4 (A): CA 50.824 50.824 51.527 -0.703 RESID 4 (A): CB 20.002 20.002 19.919 0.083 RESID 4 (A): H 7.989 7.989 8.624 -0.635 RESID 5 (K): HA 3.738 3.738 4.121 -0.383 RESID 5 (K): CA 57.064 57.064 57.248 -0.184 RESID 5 (K): CB 32.180 32.180 30.444 1.736 RESID 5 (K): H 7.690 7.690 8.566 -0.876 RESID 6 (N): HA 4.151 4.151 4.694 -0.543 RESID 6 (N): CA 54.899 54.899 53.865 1.034 RESID 6 (N): CB 36.680 36.680 40.676 -3.996 RESID 6 (N): H 9.818 9.818 8.583 1.235 RESID 7 (K): HA 4.507 4.507 4.516 -0.009 RESID 7 (K): CB 32.089 32.089 33.395 -1.306 RESID 7 (K): H 7.801 7.801 7.707 0.094 RESID 8 (E): HA 4.699 4.699 4.462 0.237 RESID 8 (E): CB 36.344 36.344 30.140 6.204 RESID 8 (E): H 8.370 8.370 8.540 -0.170 RESID 9 (C): HA 4.870 4.870 4.796 0.074 RESID 9 (C): CA 53.222 53.222 56.253 -3.031 RESID 9 (C): CB 47.025 47.025 30.309 16.716 RESID 9 (C): H 8.157 8.157 8.228 -0.071 RESID 10 (A): HA 4.219 4.219 4.705 -0.486 RESID 10 (A): CA 51.034 51.034 50.852 0.182 RESID 10 (A): CB 20.222 20.222 21.034 -0.812 RESID 10 (A): H 8.169 8.169 7.937 0.232 RESID 11 (W): HA 4.592 4.592 4.377 0.215 RESID 11 (W): CB 28.323 28.323 29.079 -0.756 RESID 11 (W): H 8.070 8.070 8.803 -0.733 RESID 12 (F): HA 4.511 4.511 4.630 -0.119 RESID 12 (F): CB 37.701 37.701 40.482 -2.781 RESID 12 (F): H 8.019 8.019 7.684 0.335 RESID 13 (S): HA 4.366 4.366 4.319 0.047 RESID 13 (S): CB 63.656 63.656 63.631 0.025 RESID 13 (S): H 7.860 7.860 7.963 -0.103 RESID 14 (G): CA 44.585 44.585 45.171 -0.586 RESID 14 (G): H 7.866 7.866 8.619 -0.753 RESID 15 (E): HA 4.305 4.305 4.715 -0.410 RESID 15 (E): CA 54.899 54.899 55.216 -0.317 RESID 15 (E): CB 30.697 30.697 31.227 -0.530 RESID 15 (E): H 7.719 7.719 7.460 0.259 RESID 16 (W): HA 4.927 4.927 5.026 -0.099 RESID 16 (W): CA 54.769 54.769 55.857 -1.088 RESID 16 (W): CB 30.442 30.442 31.126 -0.684 RESID 16 (W): H 8.423 8.423 8.284 0.139 RESID 17 (C): HA 5.056 5.056 4.985 0.071 RESID 17 (C): CA 54.656 54.656 59.004 -4.348 RESID 17 (C): CB 38.961 38.961 27.597 11.364 RESID 17 (C): H 8.749 8.749 8.865 -0.116 RESID 18 (C): HA 4.486 4.486 4.468 0.018 RESID 18 (C): CB 40.878 40.878 27.738 13.139 RESID 18 (C): H 9.360 9.360 8.543 0.817 RESID 19 (G): CA 46.925 46.925 47.259 -0.334 RESID 19 (G): H 8.577 8.577 8.817 -0.240 RESID 20 (A): HA 4.445 4.445 4.533 -0.088 RESID 20 (A): CB 17.578 17.578 20.067 -2.489 RESID 20 (A): H 8.625 8.625 8.200 0.425 RESID 21 (L): HA 4.368 4.368 4.631 -0.263 RESID 21 (L): CB 42.127 42.127 43.687 -1.560 RESID 21 (L): H 7.637 7.637 7.602 0.035 RESID 22 (S): HA 4.712 4.712 4.650 0.062 RESID 22 (S): CB 65.549 65.549 65.035 0.514 RESID 22 (S): H 9.351 9.351 8.362 0.989 RESID 23 (C): HA 4.888 4.888 4.641 0.247 RESID 23 (C): CA 54.909 54.909 58.320 -3.411 RESID 23 (C): CB 39.453 39.453 26.697 12.756 RESID 23 (C): H 8.690 8.690 8.368 0.322 RESID 24 (K): HA 4.868 4.868 4.707 0.161 RESID 24 (K): CA 54.213 54.213 54.292 -0.079 RESID 24 (K): CB 36.333 36.333 35.519 0.814 RESID 24 (K): H 9.202 9.202 8.346 0.856 RESID 25 (Y): HA 4.167 4.167 4.490 -0.323 RESID 25 (Y): CA 59.208 59.208 58.779 0.430 RESID 25 (Y): CB 37.979 37.979 39.616 -1.637 RESID 25 (Y): H 8.912 8.912 8.559 0.353 RESID 26 (S): HA 4.597 4.597 4.668 -0.071 RESID 26 (S): CB 63.103 63.103 63.253 -0.150 RESID 26 (S): H 8.099 8.099 8.538 -0.439 RESID 27 (I): HA 3.795 3.795 3.801 -0.006 RESID 27 (I): CB 37.740 37.740 37.870 -0.130 RESID 27 (I): H 8.475 8.475 8.564 -0.089 RESID 28 (K): HA 4.040 4.040 4.058 -0.018 RESID 28 (K): CA 57.634 57.634 59.110 -1.476 RESID 28 (K): CB 31.955 31.955 31.529 0.426 RESID 28 (K): H 7.774 7.774 8.467 -0.693 RESID 29 (R): HA 4.195 4.195 4.348 -0.153 RESID 29 (R): CB 30.228 30.228 29.702 0.526 RESID 29 (R): H 7.301 7.301 7.862 -0.561 RESID 30 (N): HA 4.192 4.192 4.297 -0.105 RESID 30 (N): CA 54.629 54.629 54.200 0.429 RESID 30 (N): CB 36.462 36.462 36.612 -0.150 RESID 30 (N): H 8.223 8.223 7.944 0.279 RESID 31 (L): HA 4.559 4.559 4.567 -0.008 RESID 31 (L): CB 46.311 46.311 46.004 0.307 RESID 31 (L): H 7.075 7.075 7.471 -0.396 RESID 32 (K): HA 4.734 4.734 4.770 -0.036 RESID 32 (K): CB 31.938 31.938 32.643 -0.705 RESID 32 (K): H 8.248 8.248 8.223 0.025 RESID 33 (I): HA 4.992 4.992 5.082 -0.090 RESID 33 (I): CA 58.504 58.504 58.422 0.082 RESID 33 (I): H 8.480 8.480 8.161 0.319 RESID 34 (C): HA 5.108 5.108 5.217 -0.109 RESID 34 (C): CA 54.418 54.418 59.552 -5.134 RESID 34 (C): CB 39.191 39.191 27.058 12.133 RESID 34 (C): H 7.758 7.758 7.885 -0.127 N HA C CA CB H RESID 3 (I): ----- -0.410 ----- -0.033 -0.273 0.574 RESID 4 (A): ----- -0.432 ----- -0.703 0.083 -0.635 RESID 5 (K): ----- -0.383 ----- -0.184 1.736 -0.876 RESID 6 (N): ----- -0.543 ----- 1.034 -3.996 1.235 RESID 7 (K): ----- -0.009 ----- ----- -1.306 0.094 RESID 8 (E): ----- 0.237 ----- ----- 6.204 -0.170 RESID 9 (C): ----- 0.074 ----- -3.031 16.716 -0.071 RESID 10 (A): ----- -0.486 ----- 0.182 -0.812 0.232 RESID 11 (W): ----- 0.215 ----- ----- -0.756 -0.733 RESID 12 (F): ----- -0.119 ----- ----- -2.781 0.335 RESID 13 (S): ----- 0.047 ----- ----- 0.025 -0.103 RESID 14 (G): ----- ----- ----- -0.586 ----- -0.753 RESID 15 (E): ----- -0.410 ----- -0.317 -0.530 0.259 RESID 16 (W): ----- -0.099 ----- -1.088 -0.684 0.139 RESID 17 (C): ----- 0.071 ----- -4.348 11.364 -0.116 RESID 18 (C): ----- 0.018 ----- ----- 13.139 0.817 RESID 19 (G): ----- ----- ----- -0.334 ----- -0.240 RESID 20 (A): ----- -0.088 ----- ----- -2.489 0.425 RESID 21 (L): ----- -0.263 ----- ----- -1.560 0.035 RESID 22 (S): ----- 0.062 ----- ----- 0.514 0.989 RESID 23 (C): ----- 0.247 ----- -3.411 12.756 0.322 RESID 24 (K): ----- 0.161 ----- -0.079 0.814 0.856 RESID 25 (Y): ----- -0.323 ----- 0.430 -1.637 0.353 RESID 26 (S): ----- -0.071 ----- ----- -0.150 -0.439 RESID 27 (I): ----- -0.006 ----- ----- -0.130 -0.089 RESID 28 (K): ----- -0.018 ----- -1.476 0.426 -0.693 RESID 29 (R): ----- -0.153 ----- ----- 0.526 -0.561 RESID 30 (N): ----- -0.105 ----- 0.429 -0.150 0.279 RESID 31 (L): ----- -0.008 ----- ----- 0.307 -0.396 RESID 32 (K): ----- -0.036 ----- ----- -0.705 0.025 RESID 33 (I): ----- -0.090 ----- 0.082 ----- 0.319 RESID 34 (C): ----- -0.109 ----- -5.134 12.133 -0.127 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 35 Average Difference: 0.054 +/- 0.241 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: 2.099 ppm Count: 19 Average Difference: 1.157 +/- 1.799 ppm DATA CS_STAT_INFO CB RMS: 6.143 ppm Count: 30 Average Difference: -2.379 +/- 5.760 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 33 Average Difference: -0.045 +/- 0.519 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.164 -0.241 RESID 2 (C): CA 53.693 53.693 57.315 -3.622 RESID 2 (C): CB 42.729 42.729 30.135 12.594 RESID 2 (C): H 8.404 8.404 8.317 0.087 RESID 3 (I): HA 3.929 3.929 4.333 -0.404 RESID 3 (I): CA 61.148 61.148 61.323 -0.175 RESID 3 (I): CB 38.040 38.040 38.686 -0.646 RESID 3 (I): H 8.924 8.924 8.352 0.572 RESID 4 (A): HA 3.969 3.969 4.400 -0.431 RESID 4 (A): CA 50.824 50.824 51.576 -0.752 RESID 4 (A): CB 20.002 20.002 19.871 0.131 RESID 4 (A): H 7.989 7.989 8.635 -0.646 RESID 5 (K): HA 3.738 3.738 4.179 -0.441 RESID 5 (K): CA 57.064 57.064 57.260 -0.196 RESID 5 (K): CB 32.180 32.180 30.389 1.791 RESID 5 (K): H 7.690 7.690 8.587 -0.897 RESID 6 (N): HA 4.151 4.151 4.717 -0.566 RESID 6 (N): CA 54.899 54.899 54.060 0.839 RESID 6 (N): CB 36.680 36.680 40.855 -4.175 RESID 6 (N): H 9.818 9.818 8.587 1.231 RESID 7 (K): HA 4.507 4.507 4.512 -0.005 RESID 7 (K): CB 32.089 32.089 33.277 -1.188 RESID 7 (K): H 7.801 7.801 7.576 0.225 RESID 8 (E): HA 4.699 4.699 4.527 0.172 RESID 8 (E): CB 36.344 36.344 30.175 6.169 RESID 8 (E): H 8.370 8.370 8.511 -0.141 RESID 9 (C): HA 4.870 4.870 4.913 -0.043 RESID 9 (C): CA 53.222 53.222 56.232 -3.010 RESID 9 (C): CB 47.025 47.025 30.423 16.602 RESID 9 (C): H 8.157 8.157 8.200 -0.043 RESID 10 (A): HA 4.219 4.219 4.716 -0.497 RESID 10 (A): CA 51.034 51.034 51.030 0.004 RESID 10 (A): CB 20.222 20.222 20.173 0.049 RESID 10 (A): H 8.169 8.169 8.332 -0.163 RESID 11 (W): HA 4.592 4.592 4.541 0.051 RESID 11 (W): CB 28.323 28.323 29.118 -0.795 RESID 11 (W): H 8.070 8.070 8.930 -0.860 RESID 12 (F): HA 4.511 4.511 4.756 -0.245 RESID 12 (F): CB 37.701 37.701 40.026 -2.325 RESID 12 (F): H 8.019 8.019 7.831 0.188 RESID 13 (S): HA 4.366 4.366 4.364 0.002 RESID 13 (S): CB 63.656 63.656 63.522 0.134 RESID 13 (S): H 7.860 7.860 7.940 -0.080 RESID 14 (G): CA 44.585 44.585 44.910 -0.325 RESID 14 (G): H 7.866 7.866 8.506 -0.640 RESID 15 (E): HA 4.305 4.305 3.923 0.382 RESID 15 (E): CA 54.899 54.899 54.572 0.327 RESID 15 (E): CB 30.697 30.697 30.790 -0.093 RESID 15 (E): H 7.719 7.719 7.365 0.354 RESID 16 (W): HA 4.927 4.927 5.133 -0.206 RESID 16 (W): CA 54.769 54.769 55.479 -0.710 RESID 16 (W): CB 30.442 30.442 31.569 -1.127 RESID 16 (W): H 8.423 8.423 8.038 0.385 RESID 17 (C): HA 5.056 5.056 4.763 0.293 RESID 17 (C): CA 54.656 54.656 59.377 -4.721 RESID 17 (C): CB 38.961 38.961 27.490 11.471 RESID 17 (C): H 8.749 8.749 8.912 -0.163 RESID 18 (C): HA 4.486 4.486 4.455 0.031 RESID 18 (C): CB 40.878 40.878 27.557 13.321 RESID 18 (C): H 9.360 9.360 8.519 0.841 RESID 19 (G): CA 46.925 46.925 47.228 -0.303 RESID 19 (G): H 8.577 8.577 8.830 -0.253 RESID 20 (A): HA 4.445 4.445 4.494 -0.049 RESID 20 (A): CB 17.578 17.578 20.053 -2.475 RESID 20 (A): H 8.625 8.625 8.190 0.435 RESID 21 (L): HA 4.368 4.368 4.554 -0.186 RESID 21 (L): CB 42.127 42.127 43.454 -1.327 RESID 21 (L): H 7.637 7.637 7.617 0.020 RESID 22 (S): HA 4.712 4.712 4.739 -0.027 RESID 22 (S): CB 65.549 65.549 65.013 0.536 RESID 22 (S): H 9.351 9.351 8.516 0.835 RESID 23 (C): HA 4.888 4.888 4.760 0.128 RESID 23 (C): CA 54.909 54.909 58.413 -3.504 RESID 23 (C): CB 39.453 39.453 26.822 12.631 RESID 23 (C): H 8.690 8.690 8.564 0.126 RESID 24 (K): HA 4.868 4.868 4.884 -0.016 RESID 24 (K): CA 54.213 54.213 54.521 -0.308 RESID 24 (K): CB 36.333 36.333 35.542 0.791 RESID 24 (K): H 9.202 9.202 8.847 0.355 RESID 25 (Y): HA 4.167 4.167 4.539 -0.372 RESID 25 (Y): CA 59.208 59.208 59.110 0.098 RESID 25 (Y): CB 37.979 37.979 39.183 -1.204 RESID 25 (Y): H 8.912 8.912 8.750 0.162 RESID 26 (S): HA 4.597 4.597 4.699 -0.102 RESID 26 (S): CB 63.103 63.103 63.219 -0.117 RESID 26 (S): H 8.099 8.099 8.546 -0.447 RESID 27 (I): HA 3.795 3.795 3.824 -0.029 RESID 27 (I): CB 37.740 37.740 37.782 -0.042 RESID 27 (I): H 8.475 8.475 8.628 -0.153 RESID 28 (K): HA 4.040 4.040 4.077 -0.037 RESID 28 (K): CA 57.634 57.634 58.921 -1.287 RESID 28 (K): CB 31.955 31.955 31.551 0.404 RESID 28 (K): H 7.774 7.774 8.442 -0.668 RESID 29 (R): HA 4.195 4.195 4.378 -0.183 RESID 29 (R): CB 30.228 30.228 29.954 0.274 RESID 29 (R): H 7.301 7.301 7.309 -0.008 RESID 30 (N): HA 4.192 4.192 4.293 -0.101 RESID 30 (N): CA 54.629 54.629 54.050 0.580 RESID 30 (N): CB 36.462 36.462 36.452 0.010 RESID 30 (N): H 8.223 8.223 7.921 0.302 RESID 31 (L): HA 4.559 4.559 4.514 0.045 RESID 31 (L): CB 46.311 46.311 46.173 0.138 RESID 31 (L): H 7.075 7.075 7.506 -0.431 RESID 32 (K): HA 4.734 4.734 4.791 -0.057 RESID 32 (K): CB 31.938 31.938 33.081 -1.143 RESID 32 (K): H 8.248 8.248 8.441 -0.193 RESID 33 (I): HA 4.992 4.992 5.018 -0.026 RESID 33 (I): CA 58.504 58.504 58.273 0.231 RESID 33 (I): H 8.480 8.480 8.292 0.188 RESID 34 (C): HA 5.108 5.108 5.445 -0.337 RESID 34 (C): CA 54.418 54.418 59.387 -4.969 RESID 34 (C): CB 39.191 39.191 27.578 11.613 RESID 34 (C): H 7.758 7.758 7.926 -0.168 N HA C CA CB H RESID 3 (I): ----- -0.404 ----- -0.175 -0.646 0.572 RESID 4 (A): ----- -0.431 ----- -0.752 0.131 -0.646 RESID 5 (K): ----- -0.441 ----- -0.196 1.791 -0.897 RESID 6 (N): ----- -0.566 ----- 0.839 -4.175 1.231 RESID 7 (K): ----- -0.005 ----- ----- -1.188 0.225 RESID 8 (E): ----- 0.172 ----- ----- 6.169 -0.141 RESID 9 (C): ----- -0.043 ----- -3.010 16.602 -0.043 RESID 10 (A): ----- -0.497 ----- 0.004 0.049 -0.163 RESID 11 (W): ----- 0.051 ----- ----- -0.795 -0.860 RESID 12 (F): ----- -0.245 ----- ----- -2.325 0.188 RESID 13 (S): ----- 0.002 ----- ----- 0.134 -0.080 RESID 14 (G): ----- ----- ----- -0.325 ----- -0.640 RESID 15 (E): ----- 0.382 ----- 0.327 -0.093 0.354 RESID 16 (W): ----- -0.206 ----- -0.710 -1.127 0.385 RESID 17 (C): ----- 0.293 ----- -4.721 11.471 -0.163 RESID 18 (C): ----- 0.031 ----- ----- 13.321 0.841 RESID 19 (G): ----- ----- ----- -0.303 ----- -0.253 RESID 20 (A): ----- -0.049 ----- ----- -2.475 0.435 RESID 21 (L): ----- -0.186 ----- ----- -1.327 0.020 RESID 22 (S): ----- -0.027 ----- ----- 0.536 0.835 RESID 23 (C): ----- 0.128 ----- -3.504 12.631 0.126 RESID 24 (K): ----- -0.016 ----- -0.308 0.791 0.355 RESID 25 (Y): ----- -0.372 ----- 0.098 -1.204 0.162 RESID 26 (S): ----- -0.102 ----- ----- -0.117 -0.447 RESID 27 (I): ----- -0.029 ----- ----- -0.042 -0.153 RESID 28 (K): ----- -0.037 ----- -1.287 0.404 -0.668 RESID 29 (R): ----- -0.183 ----- ----- 0.274 -0.008 RESID 30 (N): ----- -0.101 ----- 0.580 0.010 0.302 RESID 31 (L): ----- 0.045 ----- ----- 0.138 -0.431 RESID 32 (K): ----- -0.057 ----- ----- -1.143 -0.193 RESID 33 (I): ----- -0.026 ----- 0.231 ----- 0.188 RESID 34 (C): ----- -0.337 ----- -4.969 11.613 -0.168 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 35 Average Difference: 0.066 +/- 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: 2.124 ppm Count: 19 Average Difference: 1.148 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 6.103 ppm Count: 30 Average Difference: -2.400 +/- 5.707 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 33 Average Difference: -0.011 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.180 -0.257 RESID 2 (C): CA 53.693 53.693 57.202 -3.509 RESID 2 (C): CB 42.729 42.729 29.727 13.002 RESID 2 (C): H 8.404 8.404 7.745 0.659 RESID 3 (I): HA 3.929 3.929 4.342 -0.413 RESID 3 (I): CA 61.148 61.148 61.135 0.013 RESID 3 (I): CB 38.040 38.040 39.009 -0.969 RESID 3 (I): H 8.924 8.924 8.429 0.495 RESID 4 (A): HA 3.969 3.969 4.415 -0.446 RESID 4 (A): CA 50.824 50.824 51.420 -0.596 RESID 4 (A): CB 20.002 20.002 19.951 0.051 RESID 4 (A): H 7.989 7.989 8.657 -0.668 RESID 5 (K): HA 3.738 3.738 4.155 -0.417 RESID 5 (K): CA 57.064 57.064 57.329 -0.265 RESID 5 (K): CB 32.180 32.180 30.429 1.751 RESID 5 (K): H 7.690 7.690 8.576 -0.886 RESID 6 (N): HA 4.151 4.151 4.716 -0.565 RESID 6 (N): CA 54.899 54.899 54.047 0.852 RESID 6 (N): CB 36.680 36.680 41.017 -4.337 RESID 6 (N): H 9.818 9.818 8.600 1.218 RESID 7 (K): HA 4.507 4.507 4.476 0.031 RESID 7 (K): CB 32.089 32.089 33.441 -1.353 RESID 7 (K): H 7.801 7.801 7.529 0.272 RESID 8 (E): HA 4.699 4.699 4.441 0.258 RESID 8 (E): CB 36.344 36.344 30.082 6.262 RESID 8 (E): H 8.370 8.370 8.522 -0.152 RESID 9 (C): HA 4.870 4.870 4.693 0.177 RESID 9 (C): CA 53.222 53.222 58.399 -5.177 RESID 9 (C): CB 47.025 47.025 28.652 18.373 RESID 9 (C): H 8.157 8.157 8.365 -0.208 RESID 10 (A): HA 4.219 4.219 4.660 -0.441 RESID 10 (A): CA 51.034 51.034 51.478 -0.444 RESID 10 (A): CB 20.222 20.222 19.700 0.522 RESID 10 (A): H 8.169 8.169 8.159 0.010 RESID 11 (W): HA 4.592 4.592 4.551 0.041 RESID 11 (W): CB 28.323 28.323 29.203 -0.880 RESID 11 (W): H 8.070 8.070 8.902 -0.832 RESID 12 (F): HA 4.511 4.511 4.778 -0.267 RESID 12 (F): CB 37.701 37.701 40.261 -2.559 RESID 12 (F): H 8.019 8.019 7.823 0.196 RESID 13 (S): HA 4.366 4.366 4.317 0.049 RESID 13 (S): CB 63.656 63.656 63.591 0.065 RESID 13 (S): H 7.860 7.860 7.975 -0.115 RESID 14 (G): CA 44.585 44.585 44.888 -0.303 RESID 14 (G): H 7.866 7.866 8.547 -0.681 RESID 15 (E): HA 4.305 4.305 3.953 0.352 RESID 15 (E): CA 54.899 54.899 54.755 0.144 RESID 15 (E): CB 30.697 30.697 30.911 -0.214 RESID 15 (E): H 7.719 7.719 7.380 0.339 RESID 16 (W): HA 4.927 4.927 5.097 -0.170 RESID 16 (W): CA 54.769 54.769 55.303 -0.534 RESID 16 (W): CB 30.442 30.442 31.390 -0.948 RESID 16 (W): H 8.423 8.423 7.990 0.433 RESID 17 (C): HA 5.056 5.056 4.778 0.278 RESID 17 (C): CA 54.656 54.656 59.234 -4.578 RESID 17 (C): CB 38.961 38.961 27.707 11.254 RESID 17 (C): H 8.749 8.749 8.904 -0.155 RESID 18 (C): HA 4.486 4.486 4.492 -0.006 RESID 18 (C): CB 40.878 40.878 27.572 13.306 RESID 18 (C): H 9.360 9.360 8.548 0.812 RESID 19 (G): CA 46.925 46.925 47.236 -0.311 RESID 19 (G): H 8.577 8.577 8.832 -0.255 RESID 20 (A): HA 4.445 4.445 4.493 -0.048 RESID 20 (A): CB 17.578 17.578 20.044 -2.466 RESID 20 (A): H 8.625 8.625 8.182 0.443 RESID 21 (L): HA 4.368 4.368 4.605 -0.237 RESID 21 (L): CB 42.127 42.127 43.500 -1.373 RESID 21 (L): H 7.637 7.637 7.577 0.060 RESID 22 (S): HA 4.712 4.712 4.712 -0.000 RESID 22 (S): CB 65.549 65.549 65.142 0.407 RESID 22 (S): H 9.351 9.351 8.497 0.854 RESID 23 (C): HA 4.888 4.888 4.790 0.098 RESID 23 (C): CA 54.909 54.909 58.064 -3.155 RESID 23 (C): CB 39.453 39.453 26.536 12.917 RESID 23 (C): H 8.690 8.690 8.732 -0.042 RESID 24 (K): HA 4.868 4.868 4.836 0.032 RESID 24 (K): CA 54.213 54.213 54.488 -0.275 RESID 24 (K): CB 36.333 36.333 35.441 0.892 RESID 24 (K): H 9.202 9.202 8.708 0.494 RESID 25 (Y): HA 4.167 4.167 4.530 -0.363 RESID 25 (Y): CA 59.208 59.208 59.002 0.206 RESID 25 (Y): CB 37.979 37.979 39.616 -1.637 RESID 25 (Y): H 8.912 8.912 8.536 0.376 RESID 26 (S): HA 4.597 4.597 4.737 -0.140 RESID 26 (S): CB 63.103 63.103 63.717 -0.614 RESID 26 (S): H 8.099 8.099 8.407 -0.308 RESID 27 (I): HA 3.795 3.795 3.901 -0.106 RESID 27 (I): CB 37.740 37.740 37.834 -0.094 RESID 27 (I): H 8.475 8.475 8.757 -0.282 RESID 28 (K): HA 4.040 4.040 4.067 -0.027 RESID 28 (K): CA 57.634 57.634 59.140 -1.506 RESID 28 (K): CB 31.955 31.955 31.538 0.417 RESID 28 (K): H 7.774 7.774 8.476 -0.702 RESID 29 (R): HA 4.195 4.195 4.364 -0.169 RESID 29 (R): CB 30.228 30.228 29.963 0.265 RESID 29 (R): H 7.301 7.301 7.908 -0.607 RESID 30 (N): HA 4.192 4.192 4.296 -0.104 RESID 30 (N): CA 54.629 54.629 54.174 0.455 RESID 30 (N): CB 36.462 36.462 36.779 -0.317 RESID 30 (N): H 8.223 8.223 7.974 0.249 RESID 31 (L): HA 4.559 4.559 4.449 0.110 RESID 31 (L): CB 46.311 46.311 46.003 0.308 RESID 31 (L): H 7.075 7.075 7.454 -0.379 RESID 32 (K): HA 4.734 4.734 4.754 -0.020 RESID 32 (K): CB 31.938 31.938 31.671 0.268 RESID 32 (K): H 8.248 8.248 8.202 0.046 RESID 33 (I): HA 4.992 4.992 5.003 -0.011 RESID 33 (I): CA 58.504 58.504 58.654 -0.150 RESID 33 (I): H 8.480 8.480 8.204 0.276 RESID 34 (C): HA 5.108 5.108 5.453 -0.345 RESID 34 (C): CA 54.418 54.418 59.235 -4.817 RESID 34 (C): CB 39.191 39.191 27.652 11.539 RESID 34 (C): H 7.758 7.758 7.860 -0.102 N HA C CA CB H RESID 3 (I): ----- -0.413 ----- 0.013 -0.969 0.495 RESID 4 (A): ----- -0.446 ----- -0.596 0.051 -0.668 RESID 5 (K): ----- -0.417 ----- -0.265 1.751 -0.886 RESID 6 (N): ----- -0.565 ----- 0.852 -4.337 1.218 RESID 7 (K): ----- 0.031 ----- ----- -1.353 0.272 RESID 8 (E): ----- 0.258 ----- ----- 6.262 -0.152 RESID 9 (C): ----- 0.177 ----- -5.177 18.373 -0.208 RESID 10 (A): ----- -0.441 ----- -0.444 0.522 0.010 RESID 11 (W): ----- 0.041 ----- ----- -0.880 -0.832 RESID 12 (F): ----- -0.267 ----- ----- -2.559 0.196 RESID 13 (S): ----- 0.049 ----- ----- 0.065 -0.115 RESID 14 (G): ----- ----- ----- -0.303 ----- -0.681 RESID 15 (E): ----- 0.352 ----- 0.144 -0.214 0.339 RESID 16 (W): ----- -0.170 ----- -0.534 -0.948 0.433 RESID 17 (C): ----- 0.278 ----- -4.578 11.254 -0.155 RESID 18 (C): ----- -0.006 ----- ----- 13.306 0.812 RESID 19 (G): ----- ----- ----- -0.311 ----- -0.255 RESID 20 (A): ----- -0.048 ----- ----- -2.466 0.443 RESID 21 (L): ----- -0.237 ----- ----- -1.373 0.060 RESID 22 (S): ----- -0.000 ----- ----- 0.407 0.854 RESID 23 (C): ----- 0.098 ----- -3.155 12.917 -0.042 RESID 24 (K): ----- 0.032 ----- -0.275 0.892 0.494 RESID 25 (Y): ----- -0.363 ----- 0.206 -1.637 0.376 RESID 26 (S): ----- -0.140 ----- ----- -0.614 -0.308 RESID 27 (I): ----- -0.106 ----- ----- -0.094 -0.282 RESID 28 (K): ----- -0.027 ----- -1.506 0.417 -0.702 RESID 29 (R): ----- -0.169 ----- ----- 0.265 -0.607 RESID 30 (N): ----- -0.104 ----- 0.455 -0.317 0.249 RESID 31 (L): ----- 0.110 ----- ----- 0.308 -0.379 RESID 32 (K): ----- -0.020 ----- ----- 0.268 0.046 RESID 33 (I): ----- -0.011 ----- -0.150 ----- 0.276 RESID 34 (C): ----- -0.345 ----- -4.817 11.539 -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: 0.261 ppm Count: 35 Average Difference: 0.055 +/- 0.259 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: 2.267 ppm Count: 19 Average Difference: 1.261 +/- 1.936 ppm DATA CS_STAT_INFO CB RMS: 6.312 ppm Count: 30 Average Difference: -2.461 +/- 5.912 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 33 Average Difference: -0.026 +/- 0.513 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.923 4.923 5.196 -0.273 RESID 2 (C): CA 53.693 53.693 57.191 -3.498 RESID 2 (C): CB 42.729 42.729 30.243 12.486 RESID 2 (C): H 8.404 8.404 8.310 0.094 RESID 3 (I): HA 3.929 3.929 4.328 -0.399 RESID 3 (I): CA 61.148 61.148 61.304 -0.156 RESID 3 (I): CB 38.040 38.040 38.580 -0.540 RESID 3 (I): H 8.924 8.924 8.291 0.633 RESID 4 (A): HA 3.969 3.969 4.391 -0.422 RESID 4 (A): CA 50.824 50.824 51.490 -0.666 RESID 4 (A): CB 20.002 20.002 20.045 -0.043 RESID 4 (A): H 7.989 7.989 8.654 -0.665 RESID 5 (K): HA 3.738 3.738 4.165 -0.427 RESID 5 (K): CA 57.064 57.064 57.044 0.020 RESID 5 (K): CB 32.180 32.180 30.430 1.750 RESID 5 (K): H 7.690 7.690 8.421 -0.731 RESID 6 (N): HA 4.151 4.151 4.678 -0.527 RESID 6 (N): CA 54.899 54.899 54.193 0.706 RESID 6 (N): CB 36.680 36.680 40.694 -4.013 RESID 6 (N): H 9.818 9.818 8.718 1.100 RESID 7 (K): HA 4.507 4.507 4.491 0.016 RESID 7 (K): CB 32.089 32.089 33.273 -1.184 RESID 7 (K): H 7.801 7.801 7.530 0.271 RESID 8 (E): HA 4.699 4.699 4.523 0.176 RESID 8 (E): CB 36.344 36.344 30.201 6.143 RESID 8 (E): H 8.370 8.370 8.501 -0.131 RESID 9 (C): HA 4.870 4.870 4.918 -0.048 RESID 9 (C): CA 53.222 53.222 56.241 -3.019 RESID 9 (C): CB 47.025 47.025 30.464 16.561 RESID 9 (C): H 8.157 8.157 8.478 -0.321 RESID 10 (A): HA 4.219 4.219 4.725 -0.506 RESID 10 (A): CA 51.034 51.034 51.003 0.031 RESID 10 (A): CB 20.222 20.222 20.185 0.037 RESID 10 (A): H 8.169 8.169 8.337 -0.168 RESID 11 (W): HA 4.592 4.592 4.538 0.054 RESID 11 (W): CB 28.323 28.323 29.106 -0.783 RESID 11 (W): H 8.070 8.070 8.949 -0.879 RESID 12 (F): HA 4.511 4.511 4.776 -0.265 RESID 12 (F): CB 37.701 37.701 40.224 -2.523 RESID 12 (F): H 8.019 8.019 7.831 0.188 RESID 13 (S): HA 4.366 4.366 4.341 0.025 RESID 13 (S): CB 63.656 63.656 63.639 0.017 RESID 13 (S): H 7.860 7.860 8.058 -0.198 RESID 14 (G): CA 44.585 44.585 44.881 -0.296 RESID 14 (G): H 7.866 7.866 8.529 -0.663 RESID 15 (E): HA 4.305 4.305 3.917 0.388 RESID 15 (E): CA 54.899 54.899 54.725 0.174 RESID 15 (E): CB 30.697 30.697 30.854 -0.157 RESID 15 (E): H 7.719 7.719 7.381 0.338 RESID 16 (W): HA 4.927 4.927 5.122 -0.195 RESID 16 (W): CA 54.769 54.769 55.497 -0.728 RESID 16 (W): CB 30.442 30.442 31.420 -0.978 RESID 16 (W): H 8.423 8.423 7.998 0.425 RESID 17 (C): HA 5.056 5.056 4.792 0.264 RESID 17 (C): CA 54.656 54.656 59.411 -4.755 RESID 17 (C): CB 38.961 38.961 27.394 11.567 RESID 17 (C): H 8.749 8.749 8.879 -0.130 RESID 18 (C): HA 4.486 4.486 4.482 0.004 RESID 18 (C): CB 40.878 40.878 27.686 13.192 RESID 18 (C): H 9.360 9.360 8.522 0.838 RESID 19 (G): CA 46.925 46.925 47.262 -0.337 RESID 19 (G): H 8.577 8.577 8.822 -0.245 RESID 20 (A): HA 4.445 4.445 4.490 -0.045 RESID 20 (A): CB 17.578 17.578 20.037 -2.459 RESID 20 (A): H 8.625 8.625 8.181 0.444 RESID 21 (L): HA 4.368 4.368 4.581 -0.213 RESID 21 (L): CB 42.127 42.127 43.455 -1.328 RESID 21 (L): H 7.637 7.637 7.572 0.065 RESID 22 (S): HA 4.712 4.712 4.725 -0.013 RESID 22 (S): CB 65.549 65.549 65.181 0.367 RESID 22 (S): H 9.351 9.351 8.451 0.900 RESID 23 (C): HA 4.888 4.888 4.590 0.298 RESID 23 (C): CA 54.909 54.909 58.543 -3.634 RESID 23 (C): CB 39.453 39.453 26.688 12.765 RESID 23 (C): H 8.690 8.690 8.522 0.168 RESID 24 (K): HA 4.868 4.868 4.884 -0.016 RESID 24 (K): CA 54.213 54.213 54.518 -0.305 RESID 24 (K): CB 36.333 36.333 35.575 0.758 RESID 24 (K): H 9.202 9.202 8.891 0.311 RESID 25 (Y): HA 4.167 4.167 4.635 -0.468 RESID 25 (Y): CA 59.208 59.208 59.079 0.129 RESID 25 (Y): CB 37.979 37.979 39.213 -1.234 RESID 25 (Y): H 8.912 8.912 8.747 0.165 RESID 26 (S): HA 4.597 4.597 4.684 -0.087 RESID 26 (S): CB 63.103 63.103 63.224 -0.121 RESID 26 (S): H 8.099 8.099 8.568 -0.469 RESID 27 (I): HA 3.795 3.795 3.814 -0.019 RESID 27 (I): CB 37.740 37.740 37.724 0.016 RESID 27 (I): H 8.475 8.475 8.576 -0.101 RESID 28 (K): HA 4.040 4.040 4.054 -0.014 RESID 28 (K): CA 57.634 57.634 59.097 -1.463 RESID 28 (K): CB 31.955 31.955 31.591 0.364 RESID 28 (K): H 7.774 7.774 8.412 -0.638 RESID 29 (R): HA 4.195 4.195 4.331 -0.136 RESID 29 (R): CB 30.228 30.228 29.949 0.279 RESID 29 (R): H 7.301 7.301 7.478 -0.177 RESID 30 (N): HA 4.192 4.192 4.313 -0.121 RESID 30 (N): CA 54.629 54.629 53.994 0.635 RESID 30 (N): CB 36.462 36.462 36.380 0.082 RESID 30 (N): H 8.223 8.223 7.950 0.273 RESID 31 (L): HA 4.559 4.559 4.536 0.023 RESID 31 (L): CB 46.311 46.311 46.137 0.174 RESID 31 (L): H 7.075 7.075 7.475 -0.400 RESID 32 (K): HA 4.734 4.734 4.805 -0.071 RESID 32 (K): CB 31.938 31.938 32.935 -0.997 RESID 32 (K): H 8.248 8.248 8.495 -0.247 RESID 33 (I): HA 4.992 4.992 5.067 -0.075 RESID 33 (I): CA 58.504 58.504 58.243 0.261 RESID 33 (I): H 8.480 8.480 8.304 0.176 RESID 34 (C): HA 5.108 5.108 5.423 -0.315 RESID 34 (C): CA 54.418 54.418 59.703 -5.285 RESID 34 (C): CB 39.191 39.191 27.566 11.625 RESID 34 (C): H 7.758 7.758 7.929 -0.171 N HA C CA CB H RESID 3 (I): ----- -0.399 ----- -0.156 -0.540 0.633 RESID 4 (A): ----- -0.422 ----- -0.666 -0.043 -0.665 RESID 5 (K): ----- -0.427 ----- 0.020 1.750 -0.731 RESID 6 (N): ----- -0.527 ----- 0.706 -4.013 1.100 RESID 7 (K): ----- 0.016 ----- ----- -1.184 0.271 RESID 8 (E): ----- 0.176 ----- ----- 6.143 -0.131 RESID 9 (C): ----- -0.048 ----- -3.019 16.561 -0.321 RESID 10 (A): ----- -0.506 ----- 0.031 0.037 -0.168 RESID 11 (W): ----- 0.054 ----- ----- -0.783 -0.879 RESID 12 (F): ----- -0.265 ----- ----- -2.523 0.188 RESID 13 (S): ----- 0.025 ----- ----- 0.017 -0.198 RESID 14 (G): ----- ----- ----- -0.296 ----- -0.663 RESID 15 (E): ----- 0.388 ----- 0.174 -0.157 0.338 RESID 16 (W): ----- -0.195 ----- -0.728 -0.978 0.425 RESID 17 (C): ----- 0.264 ----- -4.755 11.567 -0.130 RESID 18 (C): ----- 0.004 ----- ----- 13.192 0.838 RESID 19 (G): ----- ----- ----- -0.337 ----- -0.245 RESID 20 (A): ----- -0.045 ----- ----- -2.459 0.444 RESID 21 (L): ----- -0.213 ----- ----- -1.328 0.065 RESID 22 (S): ----- -0.013 ----- ----- 0.367 0.900 RESID 23 (C): ----- 0.298 ----- -3.634 12.765 0.168 RESID 24 (K): ----- -0.016 ----- -0.305 0.758 0.311 RESID 25 (Y): ----- -0.468 ----- 0.129 -1.234 0.165 RESID 26 (S): ----- -0.087 ----- ----- -0.121 -0.469 RESID 27 (I): ----- -0.019 ----- ----- 0.016 -0.101 RESID 28 (K): ----- -0.014 ----- -1.463 0.364 -0.638 RESID 29 (R): ----- -0.136 ----- ----- 0.279 -0.177 RESID 30 (N): ----- -0.121 ----- 0.635 0.082 0.273 RESID 31 (L): ----- 0.023 ----- ----- 0.174 -0.400 RESID 32 (K): ----- -0.071 ----- ----- -0.997 -0.247 RESID 33 (I): ----- -0.075 ----- 0.261 ----- 0.176 RESID 34 (C): ----- -0.315 ----- -5.285 11.625 -0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 35 Average Difference: 0.063 +/- 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: 2.171 ppm Count: 19 Average Difference: 1.168 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 6.094 ppm Count: 30 Average Difference: -2.394 +/- 5.699 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 33 Average Difference: -0.002 +/- 0.480 ppm