For BMRB entry 25128: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.750 0.145 RESID 2 (C): H 8.045 8.045 8.370 -0.325 RESID 3 (N): HA 4.913 4.913 4.896 0.017 RESID 3 (N): H 8.361 8.361 8.669 -0.308 RESID 4 (N): HA 4.831 4.831 4.866 -0.035 RESID 4 (N): H 8.363 8.363 7.756 0.607 RESID 5 (S): HA 4.551 4.551 4.519 0.032 RESID 5 (S): H 8.574 8.574 8.464 0.110 RESID 6 (C): HA 5.005 5.005 4.716 0.289 RESID 6 (C): H 8.741 8.741 8.621 0.120 RESID 7 (Q): HA 4.523 4.523 4.648 -0.125 RESID 7 (Q): H 9.149 9.149 8.447 0.702 RESID 8 (S): HA 4.657 4.657 4.717 -0.060 RESID 8 (S): H 8.271 8.271 7.757 0.514 RESID 9 (H): HA 4.370 4.370 4.241 0.129 RESID 9 (H): H 9.107 9.107 8.597 0.510 RESID 10 (S): HA 4.340 4.340 4.351 -0.011 RESID 10 (S): H 7.900 7.900 8.340 -0.440 RESID 11 (D): HA 4.769 4.769 4.815 -0.046 RESID 11 (D): H 7.734 7.734 8.553 -0.819 RESID 12 (C): HA 5.222 5.222 4.284 0.938 RESID 12 (C): H 7.824 7.824 8.109 -0.285 RESID 13 (A): HA 4.393 4.393 4.408 -0.015 RESID 13 (A): H 8.675 8.675 8.106 0.569 RESID 14 (S): HA 4.161 4.161 4.090 0.071 RESID 14 (S): H 8.455 8.455 8.408 0.047 RESID 15 (H): HA 4.620 4.620 4.202 0.418 RESID 15 (H): H 8.197 8.197 8.298 -0.101 RESID 16 (C): HA 5.141 5.141 4.792 0.349 RESID 16 (C): H 8.223 8.223 8.344 -0.121 RESID 17 (I): HA 4.540 4.540 3.981 0.559 RESID 17 (I): H 9.065 9.065 8.330 0.735 RESID 18 (C): HA 4.951 4.951 4.994 -0.043 RESID 18 (C): H 9.192 9.192 8.410 0.782 RESID 19 (T): HA 4.920 4.920 4.819 0.101 RESID 19 (T): H 8.236 8.236 8.635 -0.399 RESID 20 (F): HA 4.544 4.544 4.469 0.075 RESID 20 (F): H 8.949 8.949 8.290 0.659 RESID 21 (R): HA 4.352 4.352 4.512 -0.160 RESID 21 (R): H 7.716 7.716 6.978 0.738 RESID 22 (G): H 7.794 7.794 7.660 0.134 RESID 23 (C): HA 5.222 5.222 5.372 -0.150 RESID 23 (C): H 8.893 8.893 8.303 0.590 RESID 24 (G): H 9.297 9.297 8.652 0.645 RESID 25 (A): HA 4.801 4.801 4.788 0.013 RESID 25 (A): H 8.617 8.617 8.101 0.516 RESID 26 (V): HA 4.174 4.174 4.518 -0.344 RESID 26 (V): H 8.468 8.468 8.373 0.095 RESID 27 (N): HA 4.688 4.688 4.452 0.236 RESID 27 (N): H 8.324 8.324 9.011 -0.687 RESID 28 (G): H 8.329 8.329 8.404 -0.075 RESID 29 (L): HA 4.638 4.638 4.656 -0.018 RESID 29 (L): H 7.774 7.774 7.550 0.224 N HA C CA CB H RESID 3 (N): ----- 0.017 ----- ----- ----- -0.308 RESID 4 (N): ----- -0.035 ----- ----- ----- 0.607 RESID 5 (S): ----- 0.032 ----- ----- ----- 0.110 RESID 6 (C): ----- 0.289 ----- ----- ----- 0.120 RESID 7 (Q): ----- -0.125 ----- ----- ----- 0.702 RESID 8 (S): ----- -0.060 ----- ----- ----- 0.514 RESID 9 (H): ----- 0.129 ----- ----- ----- 0.510 RESID 10 (S): ----- -0.011 ----- ----- ----- -0.440 RESID 11 (D): ----- -0.046 ----- ----- ----- -0.819 RESID 12 (C): ----- 0.938 ----- ----- ----- -0.285 RESID 13 (A): ----- -0.015 ----- ----- ----- 0.569 RESID 14 (S): ----- 0.071 ----- ----- ----- 0.047 RESID 15 (H): ----- 0.418 ----- ----- ----- -0.101 RESID 16 (C): ----- 0.349 ----- ----- ----- -0.121 RESID 17 (I): ----- 0.559 ----- ----- ----- 0.735 RESID 18 (C): ----- -0.043 ----- ----- ----- 0.782 RESID 19 (T): ----- 0.101 ----- ----- ----- -0.399 RESID 20 (F): ----- 0.075 ----- ----- ----- 0.659 RESID 21 (R): ----- -0.160 ----- ----- ----- 0.738 RESID 22 (G): ----- ----- ----- ----- ----- 0.134 RESID 23 (C): ----- -0.150 ----- ----- ----- 0.590 RESID 24 (G): ----- ----- ----- ----- ----- 0.645 RESID 25 (A): ----- 0.013 ----- ----- ----- 0.516 RESID 26 (V): ----- -0.344 ----- ----- ----- 0.095 RESID 27 (N): ----- 0.236 ----- ----- ----- -0.687 RESID 28 (G): ----- ----- ----- ----- ----- -0.075 RESID 29 (L): ----- -0.018 ----- ----- ----- 0.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 31 Average Difference: -0.145 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 28 Average Difference: -0.169 +/- 0.471 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.591 0.304 RESID 2 (C): H 8.045 8.045 8.653 -0.608 RESID 3 (N): HA 4.913 4.913 4.779 0.134 RESID 3 (N): H 8.361 8.361 8.690 -0.329 RESID 4 (N): HA 4.831 4.831 4.599 0.232 RESID 4 (N): H 8.363 8.363 8.202 0.161 RESID 5 (S): HA 4.551 4.551 4.569 -0.018 RESID 5 (S): H 8.574 8.574 8.419 0.155 RESID 6 (C): HA 5.005 5.005 4.750 0.255 RESID 6 (C): H 8.741 8.741 8.578 0.163 RESID 7 (Q): HA 4.523 4.523 4.543 -0.020 RESID 7 (Q): H 9.149 9.149 8.417 0.732 RESID 8 (S): HA 4.657 4.657 4.840 -0.183 RESID 8 (S): H 8.271 8.271 7.935 0.336 RESID 9 (H): HA 4.370 4.370 4.275 0.095 RESID 9 (H): H 9.107 9.107 8.662 0.445 RESID 10 (S): HA 4.340 4.340 4.435 -0.095 RESID 10 (S): H 7.900 7.900 8.473 -0.573 RESID 11 (D): HA 4.769 4.769 4.854 -0.085 RESID 11 (D): H 7.734 7.734 8.538 -0.804 RESID 12 (C): HA 5.222 5.222 4.265 0.957 RESID 12 (C): H 7.824 7.824 8.056 -0.232 RESID 13 (A): HA 4.393 4.393 4.477 -0.084 RESID 13 (A): H 8.675 8.675 8.228 0.447 RESID 14 (S): HA 4.161 4.161 4.186 -0.025 RESID 14 (S): H 8.455 8.455 8.547 -0.092 RESID 15 (H): HA 4.620 4.620 4.378 0.242 RESID 15 (H): H 8.197 8.197 8.549 -0.352 RESID 16 (C): HA 5.141 5.141 4.706 0.435 RESID 16 (C): H 8.223 8.223 8.302 -0.079 RESID 17 (I): HA 4.540 4.540 3.883 0.657 RESID 17 (I): H 9.065 9.065 8.473 0.592 RESID 18 (C): HA 4.951 4.951 4.800 0.151 RESID 18 (C): H 9.192 9.192 8.748 0.444 RESID 19 (T): HA 4.920 4.920 4.725 0.195 RESID 19 (T): H 8.236 8.236 8.497 -0.261 RESID 20 (F): HA 4.544 4.544 4.408 0.136 RESID 20 (F): H 8.949 8.949 8.060 0.889 RESID 21 (R): HA 4.352 4.352 4.380 -0.028 RESID 21 (R): H 7.716 7.716 7.351 0.365 RESID 22 (G): H 7.794 7.794 7.588 0.206 RESID 23 (C): HA 5.222 5.222 5.493 -0.271 RESID 23 (C): H 8.893 8.893 8.110 0.783 RESID 24 (G): H 9.297 9.297 7.896 1.401 RESID 25 (A): HA 4.801 4.801 4.875 -0.074 RESID 25 (A): H 8.617 8.617 8.278 0.339 RESID 26 (V): HA 4.174 4.174 3.679 0.495 RESID 26 (V): H 8.468 8.468 8.203 0.265 RESID 27 (N): HA 4.688 4.688 4.387 0.301 RESID 27 (N): H 8.324 8.324 8.906 -0.582 RESID 28 (G): H 8.329 8.329 8.119 0.210 RESID 29 (L): HA 4.638 4.638 4.642 -0.004 RESID 29 (L): H 7.774 7.774 7.570 0.204 N HA C CA CB H RESID 3 (N): ----- 0.134 ----- ----- ----- -0.329 RESID 4 (N): ----- 0.232 ----- ----- ----- 0.161 RESID 5 (S): ----- -0.018 ----- ----- ----- 0.155 RESID 6 (C): ----- 0.255 ----- ----- ----- 0.163 RESID 7 (Q): ----- -0.020 ----- ----- ----- 0.732 RESID 8 (S): ----- -0.183 ----- ----- ----- 0.336 RESID 9 (H): ----- 0.095 ----- ----- ----- 0.445 RESID 10 (S): ----- -0.095 ----- ----- ----- -0.573 RESID 11 (D): ----- -0.085 ----- ----- ----- -0.804 RESID 12 (C): ----- 0.957 ----- ----- ----- -0.232 RESID 13 (A): ----- -0.084 ----- ----- ----- 0.447 RESID 14 (S): ----- -0.025 ----- ----- ----- -0.092 RESID 15 (H): ----- 0.242 ----- ----- ----- -0.352 RESID 16 (C): ----- 0.435 ----- ----- ----- -0.079 RESID 17 (I): ----- 0.657 ----- ----- ----- 0.592 RESID 18 (C): ----- 0.151 ----- ----- ----- 0.444 RESID 19 (T): ----- 0.195 ----- ----- ----- -0.261 RESID 20 (F): ----- 0.136 ----- ----- ----- 0.889 RESID 21 (R): ----- -0.028 ----- ----- ----- 0.365 RESID 22 (G): ----- ----- ----- ----- ----- 0.206 RESID 23 (C): ----- -0.271 ----- ----- ----- 0.783 RESID 24 (G): ----- ----- ----- ----- ----- 1.401 RESID 25 (A): ----- -0.074 ----- ----- ----- 0.339 RESID 26 (V): ----- 0.495 ----- ----- ----- 0.265 RESID 27 (N): ----- 0.301 ----- ----- ----- -0.582 RESID 28 (G): ----- ----- ----- ----- ----- 0.210 RESID 29 (L): ----- -0.004 ----- ----- ----- 0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 31 Average Difference: -0.192 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 28 Average Difference: -0.151 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.728 0.167 RESID 2 (C): H 8.045 8.045 8.470 -0.425 RESID 3 (N): HA 4.913 4.913 4.835 0.078 RESID 3 (N): H 8.361 8.361 8.765 -0.404 RESID 4 (N): HA 4.831 4.831 4.812 0.019 RESID 4 (N): H 8.363 8.363 7.824 0.539 RESID 5 (S): HA 4.551 4.551 4.579 -0.028 RESID 5 (S): H 8.574 8.574 8.622 -0.048 RESID 6 (C): HA 5.005 5.005 4.839 0.166 RESID 6 (C): H 8.741 8.741 8.671 0.070 RESID 7 (Q): HA 4.523 4.523 4.456 0.067 RESID 7 (Q): H 9.149 9.149 8.536 0.613 RESID 8 (S): HA 4.657 4.657 4.745 -0.088 RESID 8 (S): H 8.271 8.271 8.100 0.171 RESID 9 (H): HA 4.370 4.370 4.294 0.076 RESID 9 (H): H 9.107 9.107 8.835 0.272 RESID 10 (S): HA 4.340 4.340 4.455 -0.115 RESID 10 (S): H 7.900 7.900 8.530 -0.630 RESID 11 (D): HA 4.769 4.769 4.774 -0.005 RESID 11 (D): H 7.734 7.734 8.583 -0.849 RESID 12 (C): HA 5.222 5.222 4.125 1.097 RESID 12 (C): H 7.824 7.824 7.908 -0.084 RESID 13 (A): HA 4.393 4.393 4.455 -0.062 RESID 13 (A): H 8.675 8.675 7.872 0.803 RESID 14 (S): HA 4.161 4.161 3.929 0.232 RESID 14 (S): H 8.455 8.455 8.654 -0.199 RESID 15 (H): HA 4.620 4.620 4.417 0.203 RESID 15 (H): H 8.197 8.197 8.345 -0.148 RESID 16 (C): HA 5.141 5.141 4.588 0.553 RESID 16 (C): H 8.223 8.223 7.992 0.231 RESID 17 (I): HA 4.540 4.540 4.097 0.443 RESID 17 (I): H 9.065 9.065 8.245 0.820 RESID 18 (C): HA 4.951 4.951 5.031 -0.080 RESID 18 (C): H 9.192 9.192 8.674 0.518 RESID 19 (T): HA 4.920 4.920 4.855 0.065 RESID 19 (T): H 8.236 8.236 8.813 -0.577 RESID 20 (F): HA 4.544 4.544 4.348 0.197 RESID 20 (F): H 8.949 8.949 8.449 0.500 RESID 21 (R): HA 4.352 4.352 4.275 0.077 RESID 21 (R): H 7.716 7.716 7.273 0.443 RESID 22 (G): H 7.794 7.794 7.583 0.211 RESID 23 (C): HA 5.222 5.222 5.637 -0.415 RESID 23 (C): H 8.893 8.893 8.500 0.393 RESID 24 (G): H 9.297 9.297 7.953 1.344 RESID 25 (A): HA 4.801 4.801 4.840 -0.039 RESID 25 (A): H 8.617 8.617 8.276 0.341 RESID 26 (V): HA 4.174 4.174 3.713 0.461 RESID 26 (V): H 8.468 8.468 8.320 0.148 RESID 27 (N): HA 4.688 4.688 4.411 0.277 RESID 27 (N): H 8.324 8.324 8.895 -0.571 RESID 28 (G): H 8.329 8.329 8.096 0.233 RESID 29 (L): HA 4.638 4.638 4.642 -0.004 RESID 29 (L): H 7.774 7.774 7.578 0.196 N HA C CA CB H RESID 3 (N): ----- 0.078 ----- ----- ----- -0.404 RESID 4 (N): ----- 0.019 ----- ----- ----- 0.539 RESID 5 (S): ----- -0.028 ----- ----- ----- -0.048 RESID 6 (C): ----- 0.166 ----- ----- ----- 0.070 RESID 7 (Q): ----- 0.067 ----- ----- ----- 0.613 RESID 8 (S): ----- -0.088 ----- ----- ----- 0.171 RESID 9 (H): ----- 0.076 ----- ----- ----- 0.272 RESID 10 (S): ----- -0.115 ----- ----- ----- -0.630 RESID 11 (D): ----- -0.005 ----- ----- ----- -0.849 RESID 12 (C): ----- 1.097 ----- ----- ----- -0.084 RESID 13 (A): ----- -0.062 ----- ----- ----- 0.803 RESID 14 (S): ----- 0.232 ----- ----- ----- -0.199 RESID 15 (H): ----- 0.203 ----- ----- ----- -0.148 RESID 16 (C): ----- 0.553 ----- ----- ----- 0.231 RESID 17 (I): ----- 0.443 ----- ----- ----- 0.820 RESID 18 (C): ----- -0.080 ----- ----- ----- 0.518 RESID 19 (T): ----- 0.065 ----- ----- ----- -0.577 RESID 20 (F): ----- 0.197 ----- ----- ----- 0.500 RESID 21 (R): ----- 0.077 ----- ----- ----- 0.443 RESID 22 (G): ----- ----- ----- ----- ----- 0.211 RESID 23 (C): ----- -0.415 ----- ----- ----- 0.393 RESID 24 (G): ----- ----- ----- ----- ----- 1.344 RESID 25 (A): ----- -0.039 ----- ----- ----- 0.341 RESID 26 (V): ----- 0.461 ----- ----- ----- 0.148 RESID 27 (N): ----- 0.277 ----- ----- ----- -0.571 RESID 28 (G): ----- ----- ----- ----- ----- 0.233 RESID 29 (L): ----- -0.004 ----- ----- ----- 0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 31 Average Difference: -0.183 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 28 Average Difference: -0.140 +/- 0.500 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.683 0.212 RESID 2 (C): H 8.045 8.045 7.692 0.353 RESID 3 (N): HA 4.913 4.913 4.905 0.008 RESID 3 (N): H 8.361 8.361 8.843 -0.482 RESID 4 (N): HA 4.831 4.831 4.890 -0.059 RESID 4 (N): H 8.363 8.363 8.044 0.319 RESID 5 (S): HA 4.551 4.551 4.726 -0.175 RESID 5 (S): H 8.574 8.574 8.515 0.059 RESID 6 (C): HA 5.005 5.005 4.857 0.148 RESID 6 (C): H 8.741 8.741 8.597 0.144 RESID 7 (Q): HA 4.523 4.523 4.412 0.111 RESID 7 (Q): H 9.149 9.149 8.492 0.657 RESID 8 (S): HA 4.657 4.657 4.582 0.075 RESID 8 (S): H 8.271 8.271 7.616 0.655 RESID 9 (H): HA 4.370 4.370 4.268 0.102 RESID 9 (H): H 9.107 9.107 8.674 0.433 RESID 10 (S): HA 4.340 4.340 4.396 -0.056 RESID 10 (S): H 7.900 7.900 8.526 -0.626 RESID 11 (D): HA 4.769 4.769 4.705 0.064 RESID 11 (D): H 7.734 7.734 8.440 -0.706 RESID 12 (C): HA 5.222 5.222 4.250 0.972 RESID 12 (C): H 7.824 7.824 8.085 -0.261 RESID 13 (A): HA 4.393 4.393 4.408 -0.015 RESID 13 (A): H 8.675 8.675 8.131 0.544 RESID 14 (S): HA 4.161 4.161 4.256 -0.095 RESID 14 (S): H 8.455 8.455 8.433 0.022 RESID 15 (H): HA 4.620 4.620 4.221 0.399 RESID 15 (H): H 8.197 8.197 8.121 0.076 RESID 16 (C): HA 5.141 5.141 4.548 0.593 RESID 16 (C): H 8.223 8.223 7.902 0.321 RESID 17 (I): HA 4.540 4.540 4.272 0.268 RESID 17 (I): H 9.065 9.065 8.431 0.634 RESID 18 (C): HA 4.951 4.951 4.986 -0.035 RESID 18 (C): H 9.192 9.192 8.185 1.007 RESID 19 (T): HA 4.920 4.920 4.601 0.319 RESID 19 (T): H 8.236 8.236 8.679 -0.443 RESID 20 (F): HA 4.544 4.544 4.509 0.035 RESID 20 (F): H 8.949 8.949 8.120 0.829 RESID 21 (R): HA 4.352 4.352 4.566 -0.214 RESID 21 (R): H 7.716 7.716 7.040 0.676 RESID 22 (G): H 7.794 7.794 7.736 0.058 RESID 23 (C): HA 5.222 5.222 5.391 -0.169 RESID 23 (C): H 8.893 8.893 8.048 0.845 RESID 24 (G): H 9.297 9.297 8.564 0.733 RESID 25 (A): HA 4.801 4.801 4.822 -0.021 RESID 25 (A): H 8.617 8.617 8.437 0.180 RESID 26 (V): HA 4.174 4.174 3.754 0.420 RESID 26 (V): H 8.468 8.468 8.137 0.331 RESID 27 (N): HA 4.688 4.688 4.398 0.290 RESID 27 (N): H 8.324 8.324 8.974 -0.650 RESID 28 (G): H 8.329 8.329 7.944 0.385 RESID 29 (L): HA 4.638 4.638 4.683 -0.045 RESID 29 (L): H 7.774 7.774 7.697 0.077 N HA C CA CB H RESID 3 (N): ----- 0.008 ----- ----- ----- -0.482 RESID 4 (N): ----- -0.059 ----- ----- ----- 0.319 RESID 5 (S): ----- -0.175 ----- ----- ----- 0.059 RESID 6 (C): ----- 0.148 ----- ----- ----- 0.144 RESID 7 (Q): ----- 0.111 ----- ----- ----- 0.657 RESID 8 (S): ----- 0.075 ----- ----- ----- 0.655 RESID 9 (H): ----- 0.102 ----- ----- ----- 0.433 RESID 10 (S): ----- -0.056 ----- ----- ----- -0.626 RESID 11 (D): ----- 0.064 ----- ----- ----- -0.706 RESID 12 (C): ----- 0.972 ----- ----- ----- -0.261 RESID 13 (A): ----- -0.015 ----- ----- ----- 0.544 RESID 14 (S): ----- -0.095 ----- ----- ----- 0.022 RESID 15 (H): ----- 0.399 ----- ----- ----- 0.076 RESID 16 (C): ----- 0.593 ----- ----- ----- 0.321 RESID 17 (I): ----- 0.268 ----- ----- ----- 0.634 RESID 18 (C): ----- -0.035 ----- ----- ----- 1.007 RESID 19 (T): ----- 0.319 ----- ----- ----- -0.443 RESID 20 (F): ----- 0.035 ----- ----- ----- 0.829 RESID 21 (R): ----- -0.214 ----- ----- ----- 0.676 RESID 22 (G): ----- ----- ----- ----- ----- 0.058 RESID 23 (C): ----- -0.169 ----- ----- ----- 0.845 RESID 24 (G): ----- ----- ----- ----- ----- 0.733 RESID 25 (A): ----- -0.021 ----- ----- ----- 0.180 RESID 26 (V): ----- 0.420 ----- ----- ----- 0.331 RESID 27 (N): ----- 0.290 ----- ----- ----- -0.650 RESID 28 (G): ----- ----- ----- ----- ----- 0.385 RESID 29 (L): ----- -0.045 ----- ----- ----- 0.077 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 31 Average Difference: -0.142 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 28 Average Difference: -0.220 +/- 0.482 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.647 0.248 RESID 2 (C): H 8.045 8.045 8.017 0.028 RESID 3 (N): HA 4.913 4.913 4.855 0.058 RESID 3 (N): H 8.361 8.361 8.800 -0.439 RESID 4 (N): HA 4.831 4.831 4.882 -0.051 RESID 4 (N): H 8.363 8.363 7.940 0.423 RESID 5 (S): HA 4.551 4.551 4.460 0.091 RESID 5 (S): H 8.574 8.574 8.461 0.113 RESID 6 (C): HA 5.005 5.005 4.754 0.251 RESID 6 (C): H 8.741 8.741 8.893 -0.152 RESID 7 (Q): HA 4.523 4.523 4.496 0.027 RESID 7 (Q): H 9.149 9.149 8.720 0.429 RESID 8 (S): HA 4.657 4.657 4.714 -0.057 RESID 8 (S): H 8.271 8.271 8.118 0.153 RESID 9 (H): HA 4.370 4.370 4.254 0.116 RESID 9 (H): H 9.107 9.107 8.879 0.228 RESID 10 (S): HA 4.340 4.340 4.417 -0.077 RESID 10 (S): H 7.900 7.900 8.526 -0.626 RESID 11 (D): HA 4.769 4.769 4.818 -0.049 RESID 11 (D): H 7.734 7.734 8.569 -0.835 RESID 12 (C): HA 5.222 5.222 4.154 1.068 RESID 12 (C): H 7.824 7.824 7.910 -0.086 RESID 13 (A): HA 4.393 4.393 4.423 -0.030 RESID 13 (A): H 8.675 8.675 8.297 0.378 RESID 14 (S): HA 4.161 4.161 3.998 0.163 RESID 14 (S): H 8.455 8.455 8.538 -0.083 RESID 15 (H): HA 4.620 4.620 4.385 0.235 RESID 15 (H): H 8.197 8.197 8.428 -0.231 RESID 16 (C): HA 5.141 5.141 4.760 0.381 RESID 16 (C): H 8.223 8.223 8.258 -0.035 RESID 17 (I): HA 4.540 4.540 4.042 0.498 RESID 17 (I): H 9.065 9.065 8.592 0.473 RESID 18 (C): HA 4.951 4.951 4.827 0.124 RESID 18 (C): H 9.192 9.192 8.759 0.433 RESID 19 (T): HA 4.920 4.920 4.814 0.106 RESID 19 (T): H 8.236 8.236 8.085 0.151 RESID 20 (F): HA 4.544 4.544 4.378 0.166 RESID 20 (F): H 8.949 8.949 8.565 0.384 RESID 21 (R): HA 4.352 4.352 4.048 0.304 RESID 21 (R): H 7.716 7.716 7.031 0.685 RESID 22 (G): H 7.794 7.794 7.583 0.211 RESID 23 (C): HA 5.222 5.222 5.264 -0.042 RESID 23 (C): H 8.893 8.893 8.490 0.403 RESID 24 (G): H 9.297 9.297 7.984 1.313 RESID 25 (A): HA 4.801 4.801 4.928 -0.127 RESID 25 (A): H 8.617 8.617 8.311 0.306 RESID 26 (V): HA 4.174 4.174 3.788 0.386 RESID 26 (V): H 8.468 8.468 8.538 -0.070 RESID 27 (N): HA 4.688 4.688 4.428 0.260 RESID 27 (N): H 8.324 8.324 8.946 -0.622 RESID 28 (G): H 8.329 8.329 8.110 0.219 RESID 29 (L): HA 4.638 4.638 4.669 -0.031 RESID 29 (L): H 7.774 7.774 7.547 0.227 N HA C CA CB H RESID 3 (N): ----- 0.058 ----- ----- ----- -0.439 RESID 4 (N): ----- -0.051 ----- ----- ----- 0.423 RESID 5 (S): ----- 0.091 ----- ----- ----- 0.113 RESID 6 (C): ----- 0.251 ----- ----- ----- -0.152 RESID 7 (Q): ----- 0.027 ----- ----- ----- 0.429 RESID 8 (S): ----- -0.057 ----- ----- ----- 0.153 RESID 9 (H): ----- 0.116 ----- ----- ----- 0.228 RESID 10 (S): ----- -0.077 ----- ----- ----- -0.626 RESID 11 (D): ----- -0.049 ----- ----- ----- -0.835 RESID 12 (C): ----- 1.068 ----- ----- ----- -0.086 RESID 13 (A): ----- -0.030 ----- ----- ----- 0.378 RESID 14 (S): ----- 0.163 ----- ----- ----- -0.083 RESID 15 (H): ----- 0.235 ----- ----- ----- -0.231 RESID 16 (C): ----- 0.381 ----- ----- ----- -0.035 RESID 17 (I): ----- 0.498 ----- ----- ----- 0.473 RESID 18 (C): ----- 0.124 ----- ----- ----- 0.433 RESID 19 (T): ----- 0.106 ----- ----- ----- 0.151 RESID 20 (F): ----- 0.166 ----- ----- ----- 0.384 RESID 21 (R): ----- 0.304 ----- ----- ----- 0.685 RESID 22 (G): ----- ----- ----- ----- ----- 0.211 RESID 23 (C): ----- -0.042 ----- ----- ----- 0.403 RESID 24 (G): ----- ----- ----- ----- ----- 1.313 RESID 25 (A): ----- -0.127 ----- ----- ----- 0.306 RESID 26 (V): ----- 0.386 ----- ----- ----- -0.070 RESID 27 (N): ----- 0.260 ----- ----- ----- -0.622 RESID 28 (G): ----- ----- ----- ----- ----- 0.219 RESID 29 (L): ----- -0.031 ----- ----- ----- 0.227 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 31 Average Difference: -0.208 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 28 Average Difference: -0.121 +/- 0.436 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.729 0.166 RESID 2 (C): H 8.045 8.045 8.425 -0.380 RESID 3 (N): HA 4.913 4.913 4.929 -0.016 RESID 3 (N): H 8.361 8.361 8.528 -0.167 RESID 4 (N): HA 4.831 4.831 4.896 -0.065 RESID 4 (N): H 8.363 8.363 7.903 0.460 RESID 5 (S): HA 4.551 4.551 4.637 -0.086 RESID 5 (S): H 8.574 8.574 8.361 0.213 RESID 6 (C): HA 5.005 5.005 4.996 0.009 RESID 6 (C): H 8.741 8.741 8.859 -0.118 RESID 7 (Q): HA 4.523 4.523 4.474 0.049 RESID 7 (Q): H 9.149 9.149 8.585 0.564 RESID 8 (S): HA 4.657 4.657 4.763 -0.106 RESID 8 (S): H 8.271 8.271 7.941 0.330 RESID 9 (H): HA 4.370 4.370 4.234 0.136 RESID 9 (H): H 9.107 9.107 8.840 0.267 RESID 10 (S): HA 4.340 4.340 4.415 -0.075 RESID 10 (S): H 7.900 7.900 8.473 -0.573 RESID 11 (D): HA 4.769 4.769 4.726 0.043 RESID 11 (D): H 7.734 7.734 8.569 -0.835 RESID 12 (C): HA 5.222 5.222 4.143 1.079 RESID 12 (C): H 7.824 7.824 7.984 -0.160 RESID 13 (A): HA 4.393 4.393 4.498 -0.105 RESID 13 (A): H 8.675 8.675 7.886 0.789 RESID 14 (S): HA 4.161 4.161 4.075 0.086 RESID 14 (S): H 8.455 8.455 8.472 -0.017 RESID 15 (H): HA 4.620 4.620 4.295 0.325 RESID 15 (H): H 8.197 8.197 8.436 -0.239 RESID 16 (C): HA 5.141 5.141 4.797 0.344 RESID 16 (C): H 8.223 8.223 7.991 0.232 RESID 17 (I): HA 4.540 4.540 4.362 0.178 RESID 17 (I): H 9.065 9.065 8.344 0.721 RESID 18 (C): HA 4.951 4.951 4.853 0.098 RESID 18 (C): H 9.192 9.192 8.448 0.744 RESID 19 (T): HA 4.920 4.920 4.842 0.078 RESID 19 (T): H 8.236 8.236 8.560 -0.324 RESID 20 (F): HA 4.544 4.544 4.496 0.048 RESID 20 (F): H 8.949 8.949 8.225 0.724 RESID 21 (R): HA 4.352 4.352 4.548 -0.196 RESID 21 (R): H 7.716 7.716 7.034 0.682 RESID 22 (G): H 7.794 7.794 7.629 0.165 RESID 23 (C): HA 5.222 5.222 5.200 0.022 RESID 23 (C): H 8.893 8.893 8.454 0.439 RESID 24 (G): H 9.297 9.297 7.897 1.400 RESID 25 (A): HA 4.801 4.801 4.887 -0.086 RESID 25 (A): H 8.617 8.617 8.357 0.260 RESID 26 (V): HA 4.174 4.174 3.835 0.339 RESID 26 (V): H 8.468 8.468 8.254 0.214 RESID 27 (N): HA 4.688 4.688 4.424 0.264 RESID 27 (N): H 8.324 8.324 9.013 -0.689 RESID 28 (G): H 8.329 8.329 7.962 0.367 RESID 29 (L): HA 4.638 4.638 4.649 -0.011 RESID 29 (L): H 7.774 7.774 7.728 0.046 N HA C CA CB H RESID 3 (N): ----- -0.016 ----- ----- ----- -0.167 RESID 4 (N): ----- -0.065 ----- ----- ----- 0.460 RESID 5 (S): ----- -0.086 ----- ----- ----- 0.213 RESID 6 (C): ----- 0.009 ----- ----- ----- -0.118 RESID 7 (Q): ----- 0.049 ----- ----- ----- 0.564 RESID 8 (S): ----- -0.106 ----- ----- ----- 0.330 RESID 9 (H): ----- 0.136 ----- ----- ----- 0.267 RESID 10 (S): ----- -0.075 ----- ----- ----- -0.573 RESID 11 (D): ----- 0.043 ----- ----- ----- -0.835 RESID 12 (C): ----- 1.079 ----- ----- ----- -0.160 RESID 13 (A): ----- -0.105 ----- ----- ----- 0.789 RESID 14 (S): ----- 0.086 ----- ----- ----- -0.017 RESID 15 (H): ----- 0.325 ----- ----- ----- -0.239 RESID 16 (C): ----- 0.344 ----- ----- ----- 0.232 RESID 17 (I): ----- 0.178 ----- ----- ----- 0.721 RESID 18 (C): ----- 0.098 ----- ----- ----- 0.744 RESID 19 (T): ----- 0.078 ----- ----- ----- -0.324 RESID 20 (F): ----- 0.048 ----- ----- ----- 0.724 RESID 21 (R): ----- -0.196 ----- ----- ----- 0.682 RESID 22 (G): ----- ----- ----- ----- ----- 0.165 RESID 23 (C): ----- 0.022 ----- ----- ----- 0.439 RESID 24 (G): ----- ----- ----- ----- ----- 1.400 RESID 25 (A): ----- -0.086 ----- ----- ----- 0.260 RESID 26 (V): ----- 0.339 ----- ----- ----- 0.214 RESID 27 (N): ----- 0.264 ----- ----- ----- -0.689 RESID 28 (G): ----- ----- ----- ----- ----- 0.367 RESID 29 (L): ----- -0.011 ----- ----- ----- 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 31 Average Difference: -0.159 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 28 Average Difference: -0.183 +/- 0.504 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.674 0.221 RESID 2 (C): H 8.045 8.045 8.155 -0.110 RESID 3 (N): HA 4.913 4.913 4.983 -0.070 RESID 3 (N): H 8.361 8.361 8.642 -0.281 RESID 4 (N): HA 4.831 4.831 5.027 -0.196 RESID 4 (N): H 8.363 8.363 8.568 -0.205 RESID 5 (S): HA 4.551 4.551 4.514 0.037 RESID 5 (S): H 8.574 8.574 8.714 -0.140 RESID 6 (C): HA 5.005 5.005 4.455 0.550 RESID 6 (C): H 8.741 8.741 8.200 0.541 RESID 7 (Q): HA 4.523 4.523 4.340 0.183 RESID 7 (Q): H 9.149 9.149 8.662 0.487 RESID 8 (S): HA 4.657 4.657 4.619 0.038 RESID 8 (S): H 8.271 8.271 7.737 0.534 RESID 9 (H): HA 4.370 4.370 4.314 0.056 RESID 9 (H): H 9.107 9.107 8.671 0.436 RESID 10 (S): HA 4.340 4.340 4.341 -0.001 RESID 10 (S): H 7.900 7.900 8.266 -0.366 RESID 11 (D): HA 4.769 4.769 4.602 0.167 RESID 11 (D): H 7.734 7.734 8.616 -0.882 RESID 12 (C): HA 5.222 5.222 4.143 1.079 RESID 12 (C): H 7.824 7.824 7.926 -0.102 RESID 13 (A): HA 4.393 4.393 4.298 0.095 RESID 13 (A): H 8.675 8.675 8.180 0.495 RESID 14 (S): HA 4.161 4.161 4.226 -0.065 RESID 14 (S): H 8.455 8.455 8.630 -0.175 RESID 15 (H): HA 4.620 4.620 4.341 0.279 RESID 15 (H): H 8.197 8.197 8.478 -0.281 RESID 16 (C): HA 5.141 5.141 4.712 0.429 RESID 16 (C): H 8.223 8.223 8.169 0.054 RESID 17 (I): HA 4.540 4.540 4.023 0.517 RESID 17 (I): H 9.065 9.065 8.671 0.394 RESID 18 (C): HA 4.951 4.951 4.953 -0.002 RESID 18 (C): H 9.192 9.192 8.868 0.324 RESID 19 (T): HA 4.920 4.920 4.755 0.165 RESID 19 (T): H 8.236 8.236 8.712 -0.476 RESID 20 (F): HA 4.544 4.544 4.778 -0.234 RESID 20 (F): H 8.949 8.949 8.028 0.921 RESID 21 (R): HA 4.352 4.352 4.407 -0.055 RESID 21 (R): H 7.716 7.716 7.372 0.344 RESID 22 (G): H 7.794 7.794 7.760 0.034 RESID 23 (C): HA 5.222 5.222 5.563 -0.341 RESID 23 (C): H 8.893 8.893 8.194 0.699 RESID 24 (G): H 9.297 9.297 8.130 1.167 RESID 25 (A): HA 4.801 4.801 4.864 -0.063 RESID 25 (A): H 8.617 8.617 8.044 0.573 RESID 26 (V): HA 4.174 4.174 3.790 0.384 RESID 26 (V): H 8.468 8.468 7.906 0.562 RESID 27 (N): HA 4.688 4.688 4.402 0.286 RESID 27 (N): H 8.324 8.324 9.018 -0.694 RESID 28 (G): H 8.329 8.329 7.952 0.377 RESID 29 (L): HA 4.638 4.638 4.712 -0.074 RESID 29 (L): H 7.774 7.774 7.626 0.148 N HA C CA CB H RESID 3 (N): ----- -0.070 ----- ----- ----- -0.281 RESID 4 (N): ----- -0.196 ----- ----- ----- -0.205 RESID 5 (S): ----- 0.037 ----- ----- ----- -0.140 RESID 6 (C): ----- 0.550 ----- ----- ----- 0.541 RESID 7 (Q): ----- 0.183 ----- ----- ----- 0.487 RESID 8 (S): ----- 0.038 ----- ----- ----- 0.534 RESID 9 (H): ----- 0.056 ----- ----- ----- 0.436 RESID 10 (S): ----- -0.001 ----- ----- ----- -0.366 RESID 11 (D): ----- 0.167 ----- ----- ----- -0.882 RESID 12 (C): ----- 1.079 ----- ----- ----- -0.102 RESID 13 (A): ----- 0.095 ----- ----- ----- 0.495 RESID 14 (S): ----- -0.065 ----- ----- ----- -0.175 RESID 15 (H): ----- 0.279 ----- ----- ----- -0.281 RESID 16 (C): ----- 0.429 ----- ----- ----- 0.054 RESID 17 (I): ----- 0.517 ----- ----- ----- 0.394 RESID 18 (C): ----- -0.002 ----- ----- ----- 0.324 RESID 19 (T): ----- 0.165 ----- ----- ----- -0.476 RESID 20 (F): ----- -0.234 ----- ----- ----- 0.921 RESID 21 (R): ----- -0.055 ----- ----- ----- 0.344 RESID 22 (G): ----- ----- ----- ----- ----- 0.034 RESID 23 (C): ----- -0.341 ----- ----- ----- 0.699 RESID 24 (G): ----- ----- ----- ----- ----- 1.167 RESID 25 (A): ----- -0.063 ----- ----- ----- 0.573 RESID 26 (V): ----- 0.384 ----- ----- ----- 0.562 RESID 27 (N): ----- 0.286 ----- ----- ----- -0.694 RESID 28 (G): ----- ----- ----- ----- ----- 0.377 RESID 29 (L): ----- -0.074 ----- ----- ----- 0.148 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 31 Average Difference: -0.163 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 28 Average Difference: -0.156 +/- 0.485 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.747 0.148 RESID 2 (C): H 8.045 8.045 7.754 0.291 RESID 3 (N): HA 4.913 4.913 4.747 0.166 RESID 3 (N): H 8.361 8.361 8.790 -0.429 RESID 4 (N): HA 4.831 4.831 4.887 -0.056 RESID 4 (N): H 8.363 8.363 8.139 0.224 RESID 5 (S): HA 4.551 4.551 4.792 -0.241 RESID 5 (S): H 8.574 8.574 8.559 0.015 RESID 6 (C): HA 5.005 5.005 4.872 0.133 RESID 6 (C): H 8.741 8.741 8.726 0.015 RESID 7 (Q): HA 4.523 4.523 4.376 0.147 RESID 7 (Q): H 9.149 9.149 8.733 0.416 RESID 8 (S): HA 4.657 4.657 4.760 -0.103 RESID 8 (S): H 8.271 8.271 7.702 0.569 RESID 9 (H): HA 4.370 4.370 4.264 0.106 RESID 9 (H): H 9.107 9.107 9.099 0.008 RESID 10 (S): HA 4.340 4.340 4.308 0.032 RESID 10 (S): H 7.900 7.900 8.496 -0.596 RESID 11 (D): HA 4.769 4.769 4.753 0.016 RESID 11 (D): H 7.734 7.734 8.501 -0.767 RESID 12 (C): HA 5.222 5.222 4.392 0.830 RESID 12 (C): H 7.824 7.824 7.763 0.061 RESID 13 (A): HA 4.393 4.393 4.423 -0.030 RESID 13 (A): H 8.675 8.675 8.287 0.388 RESID 14 (S): HA 4.161 4.161 4.254 -0.093 RESID 14 (S): H 8.455 8.455 8.548 -0.093 RESID 15 (H): HA 4.620 4.620 4.296 0.324 RESID 15 (H): H 8.197 8.197 8.370 -0.173 RESID 16 (C): HA 5.141 5.141 5.511 -0.370 RESID 16 (C): H 8.223 8.223 8.226 -0.003 RESID 17 (I): HA 4.540 4.540 4.719 -0.179 RESID 17 (I): H 9.065 9.065 8.038 1.027 RESID 18 (C): HA 4.951 4.951 5.145 -0.194 RESID 18 (C): H 9.192 9.192 8.966 0.226 RESID 19 (T): HA 4.920 4.920 4.756 0.164 RESID 19 (T): H 8.236 8.236 8.212 0.024 RESID 20 (F): HA 4.544 4.544 4.981 -0.437 RESID 20 (F): H 8.949 8.949 8.111 0.838 RESID 21 (R): HA 4.352 4.352 4.133 0.219 RESID 21 (R): H 7.716 7.716 7.071 0.645 RESID 22 (G): H 7.794 7.794 8.014 -0.220 RESID 23 (C): HA 5.222 5.222 4.927 0.295 RESID 23 (C): H 8.893 8.893 8.452 0.441 RESID 24 (G): H 9.297 9.297 7.977 1.320 RESID 25 (A): HA 4.801 4.801 5.213 -0.412 RESID 25 (A): H 8.617 8.617 8.322 0.295 RESID 26 (V): HA 4.174 4.174 3.754 0.420 RESID 26 (V): H 8.468 8.468 8.281 0.187 RESID 27 (N): HA 4.688 4.688 4.410 0.278 RESID 27 (N): H 8.324 8.324 8.926 -0.602 RESID 28 (G): H 8.329 8.329 7.866 0.463 RESID 29 (L): HA 4.638 4.638 4.649 -0.011 RESID 29 (L): H 7.774 7.774 7.769 0.005 N HA C CA CB H RESID 3 (N): ----- 0.166 ----- ----- ----- -0.429 RESID 4 (N): ----- -0.056 ----- ----- ----- 0.224 RESID 5 (S): ----- -0.241 ----- ----- ----- 0.015 RESID 6 (C): ----- 0.133 ----- ----- ----- 0.015 RESID 7 (Q): ----- 0.147 ----- ----- ----- 0.416 RESID 8 (S): ----- -0.103 ----- ----- ----- 0.569 RESID 9 (H): ----- 0.106 ----- ----- ----- 0.008 RESID 10 (S): ----- 0.032 ----- ----- ----- -0.596 RESID 11 (D): ----- 0.016 ----- ----- ----- -0.767 RESID 12 (C): ----- 0.830 ----- ----- ----- 0.061 RESID 13 (A): ----- -0.030 ----- ----- ----- 0.388 RESID 14 (S): ----- -0.093 ----- ----- ----- -0.093 RESID 15 (H): ----- 0.324 ----- ----- ----- -0.173 RESID 16 (C): ----- -0.370 ----- ----- ----- -0.003 RESID 17 (I): ----- -0.179 ----- ----- ----- 1.027 RESID 18 (C): ----- -0.194 ----- ----- ----- 0.226 RESID 19 (T): ----- 0.164 ----- ----- ----- 0.024 RESID 20 (F): ----- -0.437 ----- ----- ----- 0.838 RESID 21 (R): ----- 0.219 ----- ----- ----- 0.645 RESID 22 (G): ----- ----- ----- ----- ----- -0.220 RESID 23 (C): ----- 0.295 ----- ----- ----- 0.441 RESID 24 (G): ----- ----- ----- ----- ----- 1.320 RESID 25 (A): ----- -0.412 ----- ----- ----- 0.295 RESID 26 (V): ----- 0.420 ----- ----- ----- 0.187 RESID 27 (N): ----- 0.278 ----- ----- ----- -0.602 RESID 28 (G): ----- ----- ----- ----- ----- 0.463 RESID 29 (L): ----- -0.011 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 31 Average Difference: -0.092 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 28 Average Difference: -0.163 +/- 0.476 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.606 0.289 RESID 2 (C): H 8.045 8.045 8.502 -0.457 RESID 3 (N): HA 4.913 4.913 4.918 -0.005 RESID 3 (N): H 8.361 8.361 8.773 -0.412 RESID 4 (N): HA 4.831 4.831 4.997 -0.166 RESID 4 (N): H 8.363 8.363 7.818 0.545 RESID 5 (S): HA 4.551 4.551 4.764 -0.213 RESID 5 (S): H 8.574 8.574 8.338 0.236 RESID 6 (C): HA 5.005 5.005 4.800 0.205 RESID 6 (C): H 8.741 8.741 8.676 0.065 RESID 7 (Q): HA 4.523 4.523 4.441 0.082 RESID 7 (Q): H 9.149 9.149 8.523 0.626 RESID 8 (S): HA 4.657 4.657 4.714 -0.057 RESID 8 (S): H 8.271 8.271 7.929 0.342 RESID 9 (H): HA 4.370 4.370 4.278 0.092 RESID 9 (H): H 9.107 9.107 8.699 0.408 RESID 10 (S): HA 4.340 4.340 4.403 -0.063 RESID 10 (S): H 7.900 7.900 8.488 -0.588 RESID 11 (D): HA 4.769 4.769 4.842 -0.073 RESID 11 (D): H 7.734 7.734 8.547 -0.813 RESID 12 (C): HA 5.222 5.222 4.184 1.038 RESID 12 (C): H 7.824 7.824 7.946 -0.122 RESID 13 (A): HA 4.393 4.393 4.627 -0.234 RESID 13 (A): H 8.675 8.675 8.182 0.493 RESID 14 (S): HA 4.161 4.161 4.274 -0.113 RESID 14 (S): H 8.455 8.455 8.783 -0.328 RESID 15 (H): HA 4.620 4.620 4.396 0.224 RESID 15 (H): H 8.197 8.197 8.764 -0.567 RESID 16 (C): HA 5.141 5.141 4.670 0.471 RESID 16 (C): H 8.223 8.223 8.272 -0.049 RESID 17 (I): HA 4.540 4.540 4.000 0.539 RESID 17 (I): H 9.065 9.065 8.560 0.505 RESID 18 (C): HA 4.951 4.951 4.856 0.095 RESID 18 (C): H 9.192 9.192 8.654 0.538 RESID 19 (T): HA 4.920 4.920 4.836 0.084 RESID 19 (T): H 8.236 8.236 8.142 0.094 RESID 20 (F): HA 4.544 4.544 4.520 0.024 RESID 20 (F): H 8.949 8.949 8.798 0.151 RESID 21 (R): HA 4.352 4.352 4.171 0.181 RESID 21 (R): H 7.716 7.716 6.911 0.805 RESID 22 (G): H 7.794 7.794 7.559 0.235 RESID 23 (C): HA 5.222 5.222 5.327 -0.105 RESID 23 (C): H 8.893 8.893 8.140 0.753 RESID 24 (G): H 9.297 9.297 7.938 1.359 RESID 25 (A): HA 4.801 4.801 4.679 0.122 RESID 25 (A): H 8.617 8.617 8.239 0.378 RESID 26 (V): HA 4.174 4.174 4.087 0.087 RESID 26 (V): H 8.468 8.468 8.091 0.377 RESID 27 (N): HA 4.688 4.688 4.451 0.237 RESID 27 (N): H 8.324 8.324 8.954 -0.630 RESID 28 (G): H 8.329 8.329 8.126 0.203 RESID 29 (L): HA 4.638 4.638 4.764 -0.126 RESID 29 (L): H 7.774 7.774 7.642 0.132 N HA C CA CB H RESID 3 (N): ----- -0.005 ----- ----- ----- -0.412 RESID 4 (N): ----- -0.166 ----- ----- ----- 0.545 RESID 5 (S): ----- -0.213 ----- ----- ----- 0.236 RESID 6 (C): ----- 0.205 ----- ----- ----- 0.065 RESID 7 (Q): ----- 0.082 ----- ----- ----- 0.626 RESID 8 (S): ----- -0.057 ----- ----- ----- 0.342 RESID 9 (H): ----- 0.092 ----- ----- ----- 0.408 RESID 10 (S): ----- -0.063 ----- ----- ----- -0.588 RESID 11 (D): ----- -0.073 ----- ----- ----- -0.813 RESID 12 (C): ----- 1.038 ----- ----- ----- -0.122 RESID 13 (A): ----- -0.234 ----- ----- ----- 0.493 RESID 14 (S): ----- -0.113 ----- ----- ----- -0.328 RESID 15 (H): ----- 0.224 ----- ----- ----- -0.567 RESID 16 (C): ----- 0.471 ----- ----- ----- -0.049 RESID 17 (I): ----- 0.539 ----- ----- ----- 0.505 RESID 18 (C): ----- 0.095 ----- ----- ----- 0.538 RESID 19 (T): ----- 0.084 ----- ----- ----- 0.094 RESID 20 (F): ----- 0.024 ----- ----- ----- 0.151 RESID 21 (R): ----- 0.181 ----- ----- ----- 0.805 RESID 22 (G): ----- ----- ----- ----- ----- 0.235 RESID 23 (C): ----- -0.105 ----- ----- ----- 0.753 RESID 24 (G): ----- ----- ----- ----- ----- 1.359 RESID 25 (A): ----- 0.122 ----- ----- ----- 0.378 RESID 26 (V): ----- 0.087 ----- ----- ----- 0.377 RESID 27 (N): ----- 0.237 ----- ----- ----- -0.630 RESID 28 (G): ----- ----- ----- ----- ----- 0.203 RESID 29 (L): ----- -0.126 ----- ----- ----- 0.132 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 31 Average Difference: -0.165 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 28 Average Difference: -0.153 +/- 0.505 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.724 0.171 RESID 2 (C): H 8.045 8.045 8.111 -0.066 RESID 3 (N): HA 4.913 4.913 4.708 0.205 RESID 3 (N): H 8.361 8.361 8.721 -0.360 RESID 4 (N): HA 4.831 4.831 4.793 0.038 RESID 4 (N): H 8.363 8.363 7.711 0.652 RESID 5 (S): HA 4.551 4.551 4.522 0.029 RESID 5 (S): H 8.574 8.574 8.332 0.242 RESID 6 (C): HA 5.005 5.005 5.120 -0.115 RESID 6 (C): H 8.741 8.741 8.714 0.027 RESID 7 (Q): HA 4.523 4.523 4.554 -0.031 RESID 7 (Q): H 9.149 9.149 8.865 0.284 RESID 8 (S): HA 4.657 4.657 4.783 -0.126 RESID 8 (S): H 8.271 8.271 8.234 0.037 RESID 9 (H): HA 4.370 4.370 4.250 0.120 RESID 9 (H): H 9.107 9.107 8.786 0.321 RESID 10 (S): HA 4.340 4.340 4.423 -0.083 RESID 10 (S): H 7.900 7.900 8.471 -0.571 RESID 11 (D): HA 4.769 4.769 4.795 -0.026 RESID 11 (D): H 7.734 7.734 8.406 -0.672 RESID 12 (C): HA 5.222 5.222 4.133 1.089 RESID 12 (C): H 7.824 7.824 7.861 -0.037 RESID 13 (A): HA 4.393 4.393 4.458 -0.065 RESID 13 (A): H 8.675 8.675 8.066 0.609 RESID 14 (S): HA 4.161 4.161 4.253 -0.092 RESID 14 (S): H 8.455 8.455 8.582 -0.127 RESID 15 (H): HA 4.620 4.620 4.312 0.308 RESID 15 (H): H 8.197 8.197 8.667 -0.470 RESID 16 (C): HA 5.141 5.141 4.710 0.431 RESID 16 (C): H 8.223 8.223 8.195 0.028 RESID 17 (I): HA 4.540 4.540 4.027 0.513 RESID 17 (I): H 9.065 9.065 8.580 0.485 RESID 18 (C): HA 4.951 4.951 4.870 0.081 RESID 18 (C): H 9.192 9.192 8.406 0.786 RESID 19 (T): HA 4.920 4.920 4.815 0.105 RESID 19 (T): H 8.236 8.236 8.392 -0.156 RESID 20 (F): HA 4.544 4.544 4.515 0.029 RESID 20 (F): H 8.949 8.949 8.522 0.427 RESID 21 (R): HA 4.352 4.352 4.396 -0.044 RESID 21 (R): H 7.716 7.716 6.795 0.921 RESID 22 (G): H 7.794 7.794 7.626 0.168 RESID 23 (C): HA 5.222 5.222 5.561 -0.339 RESID 23 (C): H 8.893 8.893 8.336 0.557 RESID 24 (G): H 9.297 9.297 7.899 1.398 RESID 25 (A): HA 4.801 4.801 4.874 -0.073 RESID 25 (A): H 8.617 8.617 8.263 0.354 RESID 26 (V): HA 4.174 4.174 3.944 0.230 RESID 26 (V): H 8.468 8.468 8.432 0.036 RESID 27 (N): HA 4.688 4.688 4.436 0.252 RESID 27 (N): H 8.324 8.324 8.950 -0.626 RESID 28 (G): H 8.329 8.329 7.914 0.415 RESID 29 (L): HA 4.638 4.638 4.720 -0.082 RESID 29 (L): H 7.774 7.774 7.462 0.312 N HA C CA CB H RESID 3 (N): ----- 0.205 ----- ----- ----- -0.360 RESID 4 (N): ----- 0.038 ----- ----- ----- 0.652 RESID 5 (S): ----- 0.029 ----- ----- ----- 0.242 RESID 6 (C): ----- -0.115 ----- ----- ----- 0.027 RESID 7 (Q): ----- -0.031 ----- ----- ----- 0.284 RESID 8 (S): ----- -0.126 ----- ----- ----- 0.037 RESID 9 (H): ----- 0.120 ----- ----- ----- 0.321 RESID 10 (S): ----- -0.083 ----- ----- ----- -0.571 RESID 11 (D): ----- -0.026 ----- ----- ----- -0.672 RESID 12 (C): ----- 1.089 ----- ----- ----- -0.037 RESID 13 (A): ----- -0.065 ----- ----- ----- 0.609 RESID 14 (S): ----- -0.092 ----- ----- ----- -0.127 RESID 15 (H): ----- 0.308 ----- ----- ----- -0.470 RESID 16 (C): ----- 0.431 ----- ----- ----- 0.028 RESID 17 (I): ----- 0.513 ----- ----- ----- 0.485 RESID 18 (C): ----- 0.081 ----- ----- ----- 0.786 RESID 19 (T): ----- 0.105 ----- ----- ----- -0.156 RESID 20 (F): ----- 0.029 ----- ----- ----- 0.427 RESID 21 (R): ----- -0.044 ----- ----- ----- 0.921 RESID 22 (G): ----- ----- ----- ----- ----- 0.168 RESID 23 (C): ----- -0.339 ----- ----- ----- 0.557 RESID 24 (G): ----- ----- ----- ----- ----- 1.398 RESID 25 (A): ----- -0.073 ----- ----- ----- 0.354 RESID 26 (V): ----- 0.230 ----- ----- ----- 0.036 RESID 27 (N): ----- 0.252 ----- ----- ----- -0.626 RESID 28 (G): ----- ----- ----- ----- ----- 0.415 RESID 29 (L): ----- -0.082 ----- ----- ----- 0.312 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 31 Average Difference: -0.157 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 28 Average Difference: -0.178 +/- 0.483 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.752 0.143 RESID 2 (C): H 8.045 8.045 7.980 0.065 RESID 3 (N): HA 4.913 4.913 4.876 0.037 RESID 3 (N): H 8.361 8.361 8.719 -0.358 RESID 4 (N): HA 4.831 4.831 4.859 -0.028 RESID 4 (N): H 8.363 8.363 8.017 0.346 RESID 5 (S): HA 4.551 4.551 4.712 -0.161 RESID 5 (S): H 8.574 8.574 8.510 0.064 RESID 6 (C): HA 5.005 5.005 4.762 0.243 RESID 6 (C): H 8.741 8.741 8.834 -0.093 RESID 7 (Q): HA 4.523 4.523 4.455 0.068 RESID 7 (Q): H 9.149 9.149 8.589 0.560 RESID 8 (S): HA 4.657 4.657 4.842 -0.185 RESID 8 (S): H 8.271 8.271 7.920 0.351 RESID 9 (H): HA 4.370 4.370 4.250 0.120 RESID 9 (H): H 9.107 9.107 8.796 0.311 RESID 10 (S): HA 4.340 4.340 4.238 0.102 RESID 10 (S): H 7.900 7.900 8.229 -0.329 RESID 11 (D): HA 4.769 4.769 4.802 -0.033 RESID 11 (D): H 7.734 7.734 8.349 -0.615 RESID 12 (C): HA 5.222 5.222 4.282 0.940 RESID 12 (C): H 7.824 7.824 8.124 -0.300 RESID 13 (A): HA 4.393 4.393 4.396 -0.003 RESID 13 (A): H 8.675 8.675 8.257 0.418 RESID 14 (S): HA 4.161 4.161 4.061 0.100 RESID 14 (S): H 8.455 8.455 8.746 -0.291 RESID 15 (H): HA 4.620 4.620 4.216 0.404 RESID 15 (H): H 8.197 8.197 8.401 -0.204 RESID 16 (C): HA 5.141 5.141 4.344 0.797 RESID 16 (C): H 8.223 8.223 7.937 0.286 RESID 17 (I): HA 4.540 4.540 4.061 0.479 RESID 17 (I): H 9.065 9.065 8.213 0.852 RESID 18 (C): HA 4.951 4.951 4.877 0.074 RESID 18 (C): H 9.192 9.192 8.546 0.646 RESID 19 (T): HA 4.920 4.920 5.006 -0.086 RESID 19 (T): H 8.236 8.236 7.874 0.362 RESID 20 (F): HA 4.544 4.544 4.453 0.091 RESID 20 (F): H 8.949 8.949 8.812 0.137 RESID 21 (R): HA 4.352 4.352 4.066 0.286 RESID 21 (R): H 7.716 7.716 6.967 0.749 RESID 22 (G): H 7.794 7.794 7.529 0.265 RESID 23 (C): HA 5.222 5.222 5.046 0.176 RESID 23 (C): H 8.893 8.893 8.500 0.393 RESID 24 (G): H 9.297 9.297 7.913 1.384 RESID 25 (A): HA 4.801 4.801 4.996 -0.195 RESID 25 (A): H 8.617 8.617 8.079 0.538 RESID 26 (V): HA 4.174 4.174 3.691 0.483 RESID 26 (V): H 8.468 8.468 8.301 0.167 RESID 27 (N): HA 4.688 4.688 4.397 0.291 RESID 27 (N): H 8.324 8.324 8.936 -0.612 RESID 28 (G): H 8.329 8.329 8.222 0.107 RESID 29 (L): HA 4.638 4.638 4.650 -0.012 RESID 29 (L): H 7.774 7.774 7.769 0.005 N HA C CA CB H RESID 3 (N): ----- 0.037 ----- ----- ----- -0.358 RESID 4 (N): ----- -0.028 ----- ----- ----- 0.346 RESID 5 (S): ----- -0.161 ----- ----- ----- 0.064 RESID 6 (C): ----- 0.243 ----- ----- ----- -0.093 RESID 7 (Q): ----- 0.068 ----- ----- ----- 0.560 RESID 8 (S): ----- -0.185 ----- ----- ----- 0.351 RESID 9 (H): ----- 0.120 ----- ----- ----- 0.311 RESID 10 (S): ----- 0.102 ----- ----- ----- -0.329 RESID 11 (D): ----- -0.033 ----- ----- ----- -0.615 RESID 12 (C): ----- 0.940 ----- ----- ----- -0.300 RESID 13 (A): ----- -0.003 ----- ----- ----- 0.418 RESID 14 (S): ----- 0.100 ----- ----- ----- -0.291 RESID 15 (H): ----- 0.404 ----- ----- ----- -0.204 RESID 16 (C): ----- 0.797 ----- ----- ----- 0.286 RESID 17 (I): ----- 0.479 ----- ----- ----- 0.852 RESID 18 (C): ----- 0.074 ----- ----- ----- 0.646 RESID 19 (T): ----- -0.086 ----- ----- ----- 0.362 RESID 20 (F): ----- 0.091 ----- ----- ----- 0.137 RESID 21 (R): ----- 0.286 ----- ----- ----- 0.749 RESID 22 (G): ----- ----- ----- ----- ----- 0.265 RESID 23 (C): ----- 0.176 ----- ----- ----- 0.393 RESID 24 (G): ----- ----- ----- ----- ----- 1.384 RESID 25 (A): ----- -0.195 ----- ----- ----- 0.538 RESID 26 (V): ----- 0.483 ----- ----- ----- 0.167 RESID 27 (N): ----- 0.291 ----- ----- ----- -0.612 RESID 28 (G): ----- ----- ----- ----- ----- 0.107 RESID 29 (L): ----- -0.012 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 31 Average Difference: -0.207 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 28 Average Difference: -0.186 +/- 0.451 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.804 0.091 RESID 2 (C): H 8.045 8.045 8.061 -0.016 RESID 3 (N): HA 4.913 4.913 4.866 0.047 RESID 3 (N): H 8.361 8.361 8.754 -0.393 RESID 4 (N): HA 4.831 4.831 4.876 -0.045 RESID 4 (N): H 8.363 8.363 7.974 0.389 RESID 5 (S): HA 4.551 4.551 4.567 -0.016 RESID 5 (S): H 8.574 8.574 8.663 -0.089 RESID 6 (C): HA 5.005 5.005 5.033 -0.028 RESID 6 (C): H 8.741 8.741 8.664 0.077 RESID 7 (Q): HA 4.523 4.523 4.530 -0.007 RESID 7 (Q): H 9.149 9.149 8.667 0.482 RESID 8 (S): HA 4.657 4.657 4.470 0.187 RESID 8 (S): H 8.271 8.271 7.944 0.327 RESID 9 (H): HA 4.370 4.370 4.359 0.011 RESID 9 (H): H 9.107 9.107 8.599 0.508 RESID 10 (S): HA 4.340 4.340 4.424 -0.084 RESID 10 (S): H 7.900 7.900 8.486 -0.586 RESID 11 (D): HA 4.769 4.769 4.792 -0.023 RESID 11 (D): H 7.734 7.734 8.682 -0.948 RESID 12 (C): HA 5.222 5.222 4.323 0.899 RESID 12 (C): H 7.824 7.824 8.092 -0.268 RESID 13 (A): HA 4.393 4.393 4.384 0.009 RESID 13 (A): H 8.675 8.675 8.166 0.509 RESID 14 (S): HA 4.161 4.161 4.049 0.112 RESID 14 (S): H 8.455 8.455 8.451 0.004 RESID 15 (H): HA 4.620 4.620 4.172 0.448 RESID 15 (H): H 8.197 8.197 8.227 -0.030 RESID 16 (C): HA 5.141 5.141 4.706 0.435 RESID 16 (C): H 8.223 8.223 8.168 0.055 RESID 17 (I): HA 4.540 4.540 4.067 0.473 RESID 17 (I): H 9.065 9.065 8.559 0.506 RESID 18 (C): HA 4.951 4.951 4.877 0.074 RESID 18 (C): H 9.192 9.192 8.511 0.681 RESID 19 (T): HA 4.920 4.920 4.736 0.184 RESID 19 (T): H 8.236 8.236 7.782 0.454 RESID 20 (F): HA 4.544 4.544 4.431 0.113 RESID 20 (F): H 8.949 8.949 8.684 0.265 RESID 21 (R): HA 4.352 4.352 4.121 0.231 RESID 21 (R): H 7.716 7.716 6.961 0.755 RESID 22 (G): H 7.794 7.794 7.514 0.280 RESID 23 (C): HA 5.222 5.222 5.061 0.161 RESID 23 (C): H 8.893 8.893 8.348 0.545 RESID 24 (G): H 9.297 9.297 8.138 1.159 RESID 25 (A): HA 4.801 4.801 4.855 -0.054 RESID 25 (A): H 8.617 8.617 8.190 0.427 RESID 26 (V): HA 4.174 4.174 3.785 0.389 RESID 26 (V): H 8.468 8.468 8.144 0.324 RESID 27 (N): HA 4.688 4.688 4.358 0.330 RESID 27 (N): H 8.324 8.324 9.043 -0.719 RESID 28 (G): H 8.329 8.329 8.001 0.328 RESID 29 (L): HA 4.638 4.638 4.739 -0.101 RESID 29 (L): H 7.774 7.774 7.415 0.359 N HA C CA CB H RESID 3 (N): ----- 0.047 ----- ----- ----- -0.393 RESID 4 (N): ----- -0.045 ----- ----- ----- 0.389 RESID 5 (S): ----- -0.016 ----- ----- ----- -0.089 RESID 6 (C): ----- -0.028 ----- ----- ----- 0.077 RESID 7 (Q): ----- -0.007 ----- ----- ----- 0.482 RESID 8 (S): ----- 0.187 ----- ----- ----- 0.327 RESID 9 (H): ----- 0.011 ----- ----- ----- 0.508 RESID 10 (S): ----- -0.084 ----- ----- ----- -0.586 RESID 11 (D): ----- -0.023 ----- ----- ----- -0.948 RESID 12 (C): ----- 0.899 ----- ----- ----- -0.268 RESID 13 (A): ----- 0.009 ----- ----- ----- 0.509 RESID 14 (S): ----- 0.112 ----- ----- ----- 0.004 RESID 15 (H): ----- 0.448 ----- ----- ----- -0.030 RESID 16 (C): ----- 0.435 ----- ----- ----- 0.055 RESID 17 (I): ----- 0.473 ----- ----- ----- 0.506 RESID 18 (C): ----- 0.074 ----- ----- ----- 0.681 RESID 19 (T): ----- 0.184 ----- ----- ----- 0.454 RESID 20 (F): ----- 0.113 ----- ----- ----- 0.265 RESID 21 (R): ----- 0.231 ----- ----- ----- 0.755 RESID 22 (G): ----- ----- ----- ----- ----- 0.280 RESID 23 (C): ----- 0.161 ----- ----- ----- 0.545 RESID 24 (G): ----- ----- ----- ----- ----- 1.159 RESID 25 (A): ----- -0.054 ----- ----- ----- 0.427 RESID 26 (V): ----- 0.389 ----- ----- ----- 0.324 RESID 27 (N): ----- 0.330 ----- ----- ----- -0.719 RESID 28 (G): ----- ----- ----- ----- ----- 0.328 RESID 29 (L): ----- -0.101 ----- ----- ----- 0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 31 Average Difference: -0.195 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 28 Average Difference: -0.192 +/- 0.463 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.750 0.145 RESID 2 (C): H 8.045 8.045 7.991 0.054 RESID 3 (N): HA 4.913 4.913 4.820 0.093 RESID 3 (N): H 8.361 8.361 8.416 -0.055 RESID 4 (N): HA 4.831 4.831 4.891 -0.060 RESID 4 (N): H 8.363 8.363 7.979 0.384 RESID 5 (S): HA 4.551 4.551 4.712 -0.161 RESID 5 (S): H 8.574 8.574 8.276 0.298 RESID 6 (C): HA 5.005 5.005 4.672 0.333 RESID 6 (C): H 8.741 8.741 8.504 0.237 RESID 7 (Q): HA 4.523 4.523 4.442 0.081 RESID 7 (Q): H 9.149 9.149 8.544 0.605 RESID 8 (S): HA 4.657 4.657 4.895 -0.238 RESID 8 (S): H 8.271 8.271 8.125 0.146 RESID 9 (H): HA 4.370 4.370 4.303 0.067 RESID 9 (H): H 9.107 9.107 8.790 0.317 RESID 10 (S): HA 4.340 4.340 4.393 -0.053 RESID 10 (S): H 7.900 7.900 8.562 -0.662 RESID 11 (D): HA 4.769 4.769 4.818 -0.049 RESID 11 (D): H 7.734 7.734 8.515 -0.781 RESID 12 (C): HA 5.222 5.222 4.316 0.906 RESID 12 (C): H 7.824 7.824 7.817 0.007 RESID 13 (A): HA 4.393 4.393 4.354 0.039 RESID 13 (A): H 8.675 8.675 8.060 0.615 RESID 14 (S): HA 4.161 4.161 4.077 0.084 RESID 14 (S): H 8.455 8.455 8.678 -0.223 RESID 15 (H): HA 4.620 4.620 4.471 0.149 RESID 15 (H): H 8.197 8.197 8.378 -0.181 RESID 16 (C): HA 5.141 5.141 4.310 0.831 RESID 16 (C): H 8.223 8.223 7.936 0.287 RESID 17 (I): HA 4.540 4.540 4.036 0.504 RESID 17 (I): H 9.065 9.065 7.876 1.189 RESID 18 (C): HA 4.951 4.951 4.831 0.120 RESID 18 (C): H 9.192 9.192 8.511 0.681 RESID 19 (T): HA 4.920 4.920 4.940 -0.020 RESID 19 (T): H 8.236 8.236 8.531 -0.295 RESID 20 (F): HA 4.544 4.544 4.473 0.071 RESID 20 (F): H 8.949 8.949 8.348 0.601 RESID 21 (R): HA 4.352 4.352 4.536 -0.184 RESID 21 (R): H 7.716 7.716 6.959 0.757 RESID 22 (G): H 7.794 7.794 7.732 0.062 RESID 23 (C): HA 5.222 5.222 5.197 0.025 RESID 23 (C): H 8.893 8.893 8.132 0.761 RESID 24 (G): H 9.297 9.297 7.787 1.510 RESID 25 (A): HA 4.801 4.801 4.566 0.235 RESID 25 (A): H 8.617 8.617 8.112 0.505 RESID 26 (V): HA 4.174 4.174 4.270 -0.096 RESID 26 (V): H 8.468 8.468 7.665 0.802 RESID 27 (N): HA 4.688 4.688 4.477 0.211 RESID 27 (N): H 8.324 8.324 8.986 -0.662 RESID 28 (G): H 8.329 8.329 8.378 -0.049 RESID 29 (L): HA 4.638 4.638 4.857 -0.219 RESID 29 (L): H 7.774 7.774 7.807 -0.033 N HA C CA CB H RESID 3 (N): ----- 0.093 ----- ----- ----- -0.055 RESID 4 (N): ----- -0.060 ----- ----- ----- 0.384 RESID 5 (S): ----- -0.161 ----- ----- ----- 0.298 RESID 6 (C): ----- 0.333 ----- ----- ----- 0.237 RESID 7 (Q): ----- 0.081 ----- ----- ----- 0.605 RESID 8 (S): ----- -0.238 ----- ----- ----- 0.146 RESID 9 (H): ----- 0.067 ----- ----- ----- 0.317 RESID 10 (S): ----- -0.053 ----- ----- ----- -0.662 RESID 11 (D): ----- -0.049 ----- ----- ----- -0.781 RESID 12 (C): ----- 0.906 ----- ----- ----- 0.007 RESID 13 (A): ----- 0.039 ----- ----- ----- 0.615 RESID 14 (S): ----- 0.084 ----- ----- ----- -0.223 RESID 15 (H): ----- 0.149 ----- ----- ----- -0.181 RESID 16 (C): ----- 0.831 ----- ----- ----- 0.287 RESID 17 (I): ----- 0.504 ----- ----- ----- 1.189 RESID 18 (C): ----- 0.120 ----- ----- ----- 0.681 RESID 19 (T): ----- -0.020 ----- ----- ----- -0.295 RESID 20 (F): ----- 0.071 ----- ----- ----- 0.601 RESID 21 (R): ----- -0.184 ----- ----- ----- 0.757 RESID 22 (G): ----- ----- ----- ----- ----- 0.062 RESID 23 (C): ----- 0.025 ----- ----- ----- 0.761 RESID 24 (G): ----- ----- ----- ----- ----- 1.510 RESID 25 (A): ----- 0.235 ----- ----- ----- 0.505 RESID 26 (V): ----- -0.096 ----- ----- ----- 0.802 RESID 27 (N): ----- 0.211 ----- ----- ----- -0.662 RESID 28 (G): ----- ----- ----- ----- ----- -0.049 RESID 29 (L): ----- -0.219 ----- ----- ----- -0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 31 Average Difference: -0.163 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 28 Average Difference: -0.246 +/- 0.537 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.703 0.192 RESID 2 (C): H 8.045 8.045 8.499 -0.454 RESID 3 (N): HA 4.913 4.913 4.945 -0.032 RESID 3 (N): H 8.361 8.361 8.594 -0.233 RESID 4 (N): HA 4.831 4.831 4.890 -0.059 RESID 4 (N): H 8.363 8.363 7.851 0.512 RESID 5 (S): HA 4.551 4.551 4.780 -0.229 RESID 5 (S): H 8.574 8.574 8.412 0.162 RESID 6 (C): HA 5.005 5.005 4.795 0.210 RESID 6 (C): H 8.741 8.741 8.741 -0.000 RESID 7 (Q): HA 4.523 4.523 4.466 0.057 RESID 7 (Q): H 9.149 9.149 8.641 0.508 RESID 8 (S): HA 4.657 4.657 4.649 0.008 RESID 8 (S): H 8.271 8.271 8.031 0.240 RESID 9 (H): HA 4.370 4.370 4.240 0.130 RESID 9 (H): H 9.107 9.107 8.800 0.307 RESID 10 (S): HA 4.340 4.340 4.357 -0.017 RESID 10 (S): H 7.900 7.900 8.514 -0.614 RESID 11 (D): HA 4.769 4.769 4.776 -0.007 RESID 11 (D): H 7.734 7.734 8.485 -0.751 RESID 12 (C): HA 5.222 5.222 4.191 1.031 RESID 12 (C): H 7.824 7.824 7.756 0.068 RESID 13 (A): HA 4.393 4.393 4.389 0.004 RESID 13 (A): H 8.675 8.675 8.036 0.639 RESID 14 (S): HA 4.161 4.161 3.990 0.171 RESID 14 (S): H 8.455 8.455 8.490 -0.035 RESID 15 (H): HA 4.620 4.620 4.342 0.278 RESID 15 (H): H 8.197 8.197 8.450 -0.254 RESID 16 (C): HA 5.141 5.141 4.707 0.434 RESID 16 (C): H 8.223 8.223 7.745 0.478 RESID 17 (I): HA 4.540 4.540 4.098 0.442 RESID 17 (I): H 9.065 9.065 8.506 0.559 RESID 18 (C): HA 4.951 4.951 5.058 -0.107 RESID 18 (C): H 9.192 9.192 8.497 0.695 RESID 19 (T): HA 4.920 4.920 4.712 0.208 RESID 19 (T): H 8.236 8.236 8.587 -0.351 RESID 20 (F): HA 4.544 4.544 4.542 0.002 RESID 20 (F): H 8.949 8.949 7.882 1.067 RESID 21 (R): HA 4.352 4.352 4.540 -0.188 RESID 21 (R): H 7.716 7.716 7.169 0.547 RESID 22 (G): H 7.794 7.794 7.665 0.129 RESID 23 (C): HA 5.222 5.222 5.415 -0.193 RESID 23 (C): H 8.893 8.893 8.445 0.448 RESID 24 (G): H 9.297 9.297 7.900 1.397 RESID 25 (A): HA 4.801 4.801 4.901 -0.100 RESID 25 (A): H 8.617 8.617 8.218 0.399 RESID 26 (V): HA 4.174 4.174 3.728 0.446 RESID 26 (V): H 8.468 8.468 8.430 0.038 RESID 27 (N): HA 4.688 4.688 4.360 0.328 RESID 27 (N): H 8.324 8.324 8.863 -0.539 RESID 28 (G): H 8.329 8.329 8.184 0.145 RESID 29 (L): HA 4.638 4.638 4.611 0.027 RESID 29 (L): H 7.774 7.774 7.823 -0.049 N HA C CA CB H RESID 3 (N): ----- -0.032 ----- ----- ----- -0.233 RESID 4 (N): ----- -0.059 ----- ----- ----- 0.512 RESID 5 (S): ----- -0.229 ----- ----- ----- 0.162 RESID 6 (C): ----- 0.210 ----- ----- ----- -0.000 RESID 7 (Q): ----- 0.057 ----- ----- ----- 0.508 RESID 8 (S): ----- 0.008 ----- ----- ----- 0.240 RESID 9 (H): ----- 0.130 ----- ----- ----- 0.307 RESID 10 (S): ----- -0.017 ----- ----- ----- -0.614 RESID 11 (D): ----- -0.007 ----- ----- ----- -0.751 RESID 12 (C): ----- 1.031 ----- ----- ----- 0.068 RESID 13 (A): ----- 0.004 ----- ----- ----- 0.639 RESID 14 (S): ----- 0.171 ----- ----- ----- -0.035 RESID 15 (H): ----- 0.278 ----- ----- ----- -0.254 RESID 16 (C): ----- 0.434 ----- ----- ----- 0.478 RESID 17 (I): ----- 0.442 ----- ----- ----- 0.559 RESID 18 (C): ----- -0.107 ----- ----- ----- 0.695 RESID 19 (T): ----- 0.208 ----- ----- ----- -0.351 RESID 20 (F): ----- 0.002 ----- ----- ----- 1.067 RESID 21 (R): ----- -0.188 ----- ----- ----- 0.547 RESID 22 (G): ----- ----- ----- ----- ----- 0.129 RESID 23 (C): ----- -0.193 ----- ----- ----- 0.448 RESID 24 (G): ----- ----- ----- ----- ----- 1.397 RESID 25 (A): ----- -0.100 ----- ----- ----- 0.399 RESID 26 (V): ----- 0.446 ----- ----- ----- 0.038 RESID 27 (N): ----- 0.328 ----- ----- ----- -0.539 RESID 28 (G): ----- ----- ----- ----- ----- 0.145 RESID 29 (L): ----- 0.027 ----- ----- ----- -0.049 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 31 Average Difference: -0.175 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 28 Average Difference: -0.181 +/- 0.498 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.772 0.123 RESID 2 (C): H 8.045 8.045 7.749 0.296 RESID 3 (N): HA 4.913 4.913 4.937 -0.024 RESID 3 (N): H 8.361 8.361 8.726 -0.365 RESID 4 (N): HA 4.831 4.831 5.080 -0.249 RESID 4 (N): H 8.363 8.363 7.945 0.418 RESID 5 (S): HA 4.551 4.551 4.692 -0.141 RESID 5 (S): H 8.574 8.574 8.475 0.099 RESID 6 (C): HA 5.005 5.005 4.842 0.163 RESID 6 (C): H 8.741 8.741 8.671 0.070 RESID 7 (Q): HA 4.523 4.523 4.523 -0.000 RESID 7 (Q): H 9.149 9.149 8.577 0.572 RESID 8 (S): HA 4.657 4.657 4.772 -0.115 RESID 8 (S): H 8.271 8.271 8.215 0.056 RESID 9 (H): HA 4.370 4.370 4.283 0.087 RESID 9 (H): H 9.107 9.107 8.655 0.452 RESID 10 (S): HA 4.340 4.340 4.415 -0.075 RESID 10 (S): H 7.900 7.900 8.362 -0.462 RESID 11 (D): HA 4.769 4.769 4.630 0.139 RESID 11 (D): H 7.734 7.734 8.401 -0.667 RESID 12 (C): HA 5.222 5.222 4.135 1.087 RESID 12 (C): H 7.824 7.824 8.085 -0.261 RESID 13 (A): HA 4.393 4.393 4.544 -0.151 RESID 13 (A): H 8.675 8.675 8.253 0.422 RESID 14 (S): HA 4.161 4.161 4.265 -0.104 RESID 14 (S): H 8.455 8.455 8.429 0.026 RESID 15 (H): HA 4.620 4.620 4.422 0.198 RESID 15 (H): H 8.197 8.197 8.346 -0.149 RESID 16 (C): HA 5.141 5.141 4.619 0.522 RESID 16 (C): H 8.223 8.223 8.259 -0.036 RESID 17 (I): HA 4.540 4.540 4.088 0.452 RESID 17 (I): H 9.065 9.065 8.598 0.467 RESID 18 (C): HA 4.951 4.951 5.068 -0.117 RESID 18 (C): H 9.192 9.192 8.354 0.838 RESID 19 (T): HA 4.920 4.920 4.933 -0.013 RESID 19 (T): H 8.236 8.236 8.768 -0.532 RESID 20 (F): HA 4.544 4.544 4.555 -0.011 RESID 20 (F): H 8.949 8.949 8.850 0.099 RESID 21 (R): HA 4.352 4.352 4.152 0.200 RESID 21 (R): H 7.716 7.716 6.938 0.778 RESID 22 (G): H 7.794 7.794 7.580 0.214 RESID 23 (C): HA 5.222 5.222 5.387 -0.165 RESID 23 (C): H 8.893 8.893 8.367 0.526 RESID 24 (G): H 9.297 9.297 8.979 0.318 RESID 25 (A): HA 4.801 4.801 4.723 0.078 RESID 25 (A): H 8.617 8.617 7.932 0.685 RESID 26 (V): HA 4.174 4.174 3.774 0.400 RESID 26 (V): H 8.468 8.468 8.514 -0.046 RESID 27 (N): HA 4.688 4.688 4.418 0.270 RESID 27 (N): H 8.324 8.324 8.856 -0.532 RESID 28 (G): H 8.329 8.329 8.103 0.226 RESID 29 (L): HA 4.638 4.638 4.703 -0.065 RESID 29 (L): H 7.774 7.774 7.376 0.398 N HA C CA CB H RESID 3 (N): ----- -0.024 ----- ----- ----- -0.365 RESID 4 (N): ----- -0.249 ----- ----- ----- 0.418 RESID 5 (S): ----- -0.141 ----- ----- ----- 0.099 RESID 6 (C): ----- 0.163 ----- ----- ----- 0.070 RESID 7 (Q): ----- -0.000 ----- ----- ----- 0.572 RESID 8 (S): ----- -0.115 ----- ----- ----- 0.056 RESID 9 (H): ----- 0.087 ----- ----- ----- 0.452 RESID 10 (S): ----- -0.075 ----- ----- ----- -0.462 RESID 11 (D): ----- 0.139 ----- ----- ----- -0.667 RESID 12 (C): ----- 1.087 ----- ----- ----- -0.261 RESID 13 (A): ----- -0.151 ----- ----- ----- 0.422 RESID 14 (S): ----- -0.104 ----- ----- ----- 0.026 RESID 15 (H): ----- 0.198 ----- ----- ----- -0.149 RESID 16 (C): ----- 0.522 ----- ----- ----- -0.036 RESID 17 (I): ----- 0.452 ----- ----- ----- 0.467 RESID 18 (C): ----- -0.117 ----- ----- ----- 0.838 RESID 19 (T): ----- -0.013 ----- ----- ----- -0.532 RESID 20 (F): ----- -0.011 ----- ----- ----- 0.099 RESID 21 (R): ----- 0.200 ----- ----- ----- 0.778 RESID 22 (G): ----- ----- ----- ----- ----- 0.214 RESID 23 (C): ----- -0.165 ----- ----- ----- 0.526 RESID 24 (G): ----- ----- ----- ----- ----- 0.318 RESID 25 (A): ----- 0.078 ----- ----- ----- 0.685 RESID 26 (V): ----- 0.400 ----- ----- ----- -0.046 RESID 27 (N): ----- 0.270 ----- ----- ----- -0.532 RESID 28 (G): ----- ----- ----- ----- ----- 0.226 RESID 29 (L): ----- -0.065 ----- ----- ----- 0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 31 Average Difference: -0.151 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 28 Average Difference: -0.140 +/- 0.410 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.756 0.139 RESID 2 (C): H 8.045 8.045 8.403 -0.358 RESID 3 (N): HA 4.913 4.913 4.945 -0.032 RESID 3 (N): H 8.361 8.361 8.725 -0.364 RESID 4 (N): HA 4.831 4.831 4.903 -0.072 RESID 4 (N): H 8.363 8.363 8.011 0.352 RESID 5 (S): HA 4.551 4.551 4.616 -0.065 RESID 5 (S): H 8.574 8.574 8.620 -0.046 RESID 6 (C): HA 5.005 5.005 5.029 -0.024 RESID 6 (C): H 8.741 8.741 8.795 -0.054 RESID 7 (Q): HA 4.523 4.523 4.499 0.024 RESID 7 (Q): H 9.149 9.149 8.869 0.280 RESID 8 (S): HA 4.657 4.657 4.769 -0.112 RESID 8 (S): H 8.271 8.271 8.235 0.036 RESID 9 (H): HA 4.370 4.370 4.222 0.148 RESID 9 (H): H 9.107 9.107 8.748 0.359 RESID 10 (S): HA 4.340 4.340 4.439 -0.099 RESID 10 (S): H 7.900 7.900 8.496 -0.596 RESID 11 (D): HA 4.769 4.769 4.786 -0.017 RESID 11 (D): H 7.734 7.734 8.389 -0.655 RESID 12 (C): HA 5.222 5.222 4.124 1.098 RESID 12 (C): H 7.824 7.824 7.882 -0.058 RESID 13 (A): HA 4.393 4.393 4.568 -0.175 RESID 13 (A): H 8.675 8.675 7.663 1.012 RESID 14 (S): HA 4.161 4.161 4.180 -0.019 RESID 14 (S): H 8.455 8.455 8.825 -0.370 RESID 15 (H): HA 4.620 4.620 4.462 0.158 RESID 15 (H): H 8.197 8.197 8.565 -0.368 RESID 16 (C): HA 5.141 5.141 4.441 0.700 RESID 16 (C): H 8.223 8.223 7.974 0.249 RESID 17 (I): HA 4.540 4.540 4.205 0.335 RESID 17 (I): H 9.065 9.065 8.562 0.503 RESID 18 (C): HA 4.951 4.951 4.631 0.320 RESID 18 (C): H 9.192 9.192 8.503 0.689 RESID 19 (T): HA 4.920 4.920 4.758 0.162 RESID 19 (T): H 8.236 8.236 8.186 0.050 RESID 20 (F): HA 4.544 4.544 4.437 0.107 RESID 20 (F): H 8.949 8.949 8.535 0.414 RESID 21 (R): HA 4.352 4.352 4.338 0.014 RESID 21 (R): H 7.716 7.716 7.357 0.359 RESID 22 (G): H 7.794 7.794 7.621 0.173 RESID 23 (C): HA 5.222 5.222 5.342 -0.120 RESID 23 (C): H 8.893 8.893 8.382 0.511 RESID 24 (G): H 9.297 9.297 8.203 1.094 RESID 25 (A): HA 4.801 4.801 4.842 -0.041 RESID 25 (A): H 8.617 8.617 8.243 0.374 RESID 26 (V): HA 4.174 4.174 4.291 -0.117 RESID 26 (V): H 8.468 8.468 8.274 0.194 RESID 27 (N): HA 4.688 4.688 4.448 0.240 RESID 27 (N): H 8.324 8.324 8.914 -0.590 RESID 28 (G): H 8.329 8.329 8.348 -0.019 RESID 29 (L): HA 4.638 4.638 4.621 0.017 RESID 29 (L): H 7.774 7.774 7.527 0.247 N HA C CA CB H RESID 3 (N): ----- -0.032 ----- ----- ----- -0.364 RESID 4 (N): ----- -0.072 ----- ----- ----- 0.352 RESID 5 (S): ----- -0.065 ----- ----- ----- -0.046 RESID 6 (C): ----- -0.024 ----- ----- ----- -0.054 RESID 7 (Q): ----- 0.024 ----- ----- ----- 0.280 RESID 8 (S): ----- -0.112 ----- ----- ----- 0.036 RESID 9 (H): ----- 0.148 ----- ----- ----- 0.359 RESID 10 (S): ----- -0.099 ----- ----- ----- -0.596 RESID 11 (D): ----- -0.017 ----- ----- ----- -0.655 RESID 12 (C): ----- 1.098 ----- ----- ----- -0.058 RESID 13 (A): ----- -0.175 ----- ----- ----- 1.012 RESID 14 (S): ----- -0.019 ----- ----- ----- -0.370 RESID 15 (H): ----- 0.158 ----- ----- ----- -0.368 RESID 16 (C): ----- 0.700 ----- ----- ----- 0.249 RESID 17 (I): ----- 0.335 ----- ----- ----- 0.503 RESID 18 (C): ----- 0.320 ----- ----- ----- 0.689 RESID 19 (T): ----- 0.162 ----- ----- ----- 0.050 RESID 20 (F): ----- 0.107 ----- ----- ----- 0.414 RESID 21 (R): ----- 0.014 ----- ----- ----- 0.359 RESID 22 (G): ----- ----- ----- ----- ----- 0.173 RESID 23 (C): ----- -0.120 ----- ----- ----- 0.511 RESID 24 (G): ----- ----- ----- ----- ----- 1.094 RESID 25 (A): ----- -0.041 ----- ----- ----- 0.374 RESID 26 (V): ----- -0.117 ----- ----- ----- 0.194 RESID 27 (N): ----- 0.240 ----- ----- ----- -0.590 RESID 28 (G): ----- ----- ----- ----- ----- -0.019 RESID 29 (L): ----- 0.017 ----- ----- ----- 0.247 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 31 Average Difference: -0.154 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 28 Average Difference: -0.122 +/- 0.449 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.684 0.211 RESID 2 (C): H 8.045 8.045 8.543 -0.498 RESID 3 (N): HA 4.913 4.913 4.888 0.025 RESID 3 (N): H 8.361 8.361 8.758 -0.397 RESID 4 (N): HA 4.831 4.831 4.838 -0.007 RESID 4 (N): H 8.363 8.363 7.830 0.533 RESID 5 (S): HA 4.551 4.551 4.484 0.067 RESID 5 (S): H 8.574 8.574 8.438 0.136 RESID 6 (C): HA 5.005 5.005 4.954 0.051 RESID 6 (C): H 8.741 8.741 8.766 -0.025 RESID 7 (Q): HA 4.523 4.523 4.357 0.166 RESID 7 (Q): H 9.149 9.149 8.529 0.620 RESID 8 (S): HA 4.657 4.657 4.735 -0.078 RESID 8 (S): H 8.271 8.271 7.959 0.312 RESID 9 (H): HA 4.370 4.370 4.293 0.077 RESID 9 (H): H 9.107 9.107 8.791 0.316 RESID 10 (S): HA 4.340 4.340 4.364 -0.024 RESID 10 (S): H 7.900 7.900 8.429 -0.529 RESID 11 (D): HA 4.769 4.769 4.753 0.016 RESID 11 (D): H 7.734 7.734 8.502 -0.768 RESID 12 (C): HA 5.222 5.222 4.162 1.060 RESID 12 (C): H 7.824 7.824 7.744 0.080 RESID 13 (A): HA 4.393 4.393 4.487 -0.094 RESID 13 (A): H 8.675 8.675 8.102 0.573 RESID 14 (S): HA 4.161 4.161 4.084 0.077 RESID 14 (S): H 8.455 8.455 8.618 -0.163 RESID 15 (H): HA 4.620 4.620 4.366 0.254 RESID 15 (H): H 8.197 8.197 8.379 -0.182 RESID 16 (C): HA 5.141 5.141 4.696 0.445 RESID 16 (C): H 8.223 8.223 8.101 0.122 RESID 17 (I): HA 4.540 4.540 4.360 0.180 RESID 17 (I): H 9.065 9.065 8.414 0.651 RESID 18 (C): HA 4.951 4.951 4.868 0.083 RESID 18 (C): H 9.192 9.192 8.585 0.607 RESID 19 (T): HA 4.920 4.920 4.816 0.104 RESID 19 (T): H 8.236 8.236 8.198 0.038 RESID 20 (F): HA 4.544 4.544 4.356 0.188 RESID 20 (F): H 8.949 8.949 8.666 0.283 RESID 21 (R): HA 4.352 4.352 4.050 0.302 RESID 21 (R): H 7.716 7.716 6.931 0.785 RESID 22 (G): H 7.794 7.794 7.523 0.271 RESID 23 (C): HA 5.222 5.222 5.385 -0.163 RESID 23 (C): H 8.893 8.893 8.360 0.533 RESID 24 (G): H 9.297 9.297 8.157 1.140 RESID 25 (A): HA 4.801 4.801 4.886 -0.085 RESID 25 (A): H 8.617 8.617 8.355 0.262 RESID 26 (V): HA 4.174 4.174 3.773 0.401 RESID 26 (V): H 8.468 8.468 8.231 0.237 RESID 27 (N): HA 4.688 4.688 4.404 0.284 RESID 27 (N): H 8.324 8.324 9.001 -0.677 RESID 28 (G): H 8.329 8.329 8.008 0.321 RESID 29 (L): HA 4.638 4.638 4.683 -0.045 RESID 29 (L): H 7.774 7.774 7.645 0.129 N HA C CA CB H RESID 3 (N): ----- 0.025 ----- ----- ----- -0.397 RESID 4 (N): ----- -0.007 ----- ----- ----- 0.533 RESID 5 (S): ----- 0.067 ----- ----- ----- 0.136 RESID 6 (C): ----- 0.051 ----- ----- ----- -0.025 RESID 7 (Q): ----- 0.166 ----- ----- ----- 0.620 RESID 8 (S): ----- -0.078 ----- ----- ----- 0.312 RESID 9 (H): ----- 0.077 ----- ----- ----- 0.316 RESID 10 (S): ----- -0.024 ----- ----- ----- -0.529 RESID 11 (D): ----- 0.016 ----- ----- ----- -0.768 RESID 12 (C): ----- 1.060 ----- ----- ----- 0.080 RESID 13 (A): ----- -0.094 ----- ----- ----- 0.573 RESID 14 (S): ----- 0.077 ----- ----- ----- -0.163 RESID 15 (H): ----- 0.254 ----- ----- ----- -0.182 RESID 16 (C): ----- 0.445 ----- ----- ----- 0.122 RESID 17 (I): ----- 0.180 ----- ----- ----- 0.651 RESID 18 (C): ----- 0.083 ----- ----- ----- 0.607 RESID 19 (T): ----- 0.104 ----- ----- ----- 0.038 RESID 20 (F): ----- 0.188 ----- ----- ----- 0.283 RESID 21 (R): ----- 0.302 ----- ----- ----- 0.785 RESID 22 (G): ----- ----- ----- ----- ----- 0.271 RESID 23 (C): ----- -0.163 ----- ----- ----- 0.533 RESID 24 (G): ----- ----- ----- ----- ----- 1.140 RESID 25 (A): ----- -0.085 ----- ----- ----- 0.262 RESID 26 (V): ----- 0.401 ----- ----- ----- 0.237 RESID 27 (N): ----- 0.284 ----- ----- ----- -0.677 RESID 28 (G): ----- ----- ----- ----- ----- 0.321 RESID 29 (L): ----- -0.045 ----- ----- ----- 0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 31 Average Difference: -0.182 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 28 Average Difference: -0.168 +/- 0.457 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.701 0.194 RESID 2 (C): H 8.045 8.045 8.408 -0.363 RESID 3 (N): HA 4.913 4.913 4.880 0.033 RESID 3 (N): H 8.361 8.361 8.499 -0.138 RESID 4 (N): HA 4.831 4.831 4.944 -0.113 RESID 4 (N): H 8.363 8.363 7.824 0.539 RESID 5 (S): HA 4.551 4.551 4.801 -0.250 RESID 5 (S): H 8.574 8.574 8.541 0.033 RESID 6 (C): HA 5.005 5.005 5.282 -0.277 RESID 6 (C): H 8.741 8.741 8.702 0.039 RESID 7 (Q): HA 4.523 4.523 4.446 0.077 RESID 7 (Q): H 9.149 9.149 8.593 0.556 RESID 8 (S): HA 4.657 4.657 4.871 -0.214 RESID 8 (S): H 8.271 8.271 7.619 0.652 RESID 9 (H): HA 4.370 4.370 4.253 0.117 RESID 9 (H): H 9.107 9.107 8.975 0.132 RESID 10 (S): HA 4.340 4.340 4.429 -0.089 RESID 10 (S): H 7.900 7.900 8.455 -0.555 RESID 11 (D): HA 4.769 4.769 4.691 0.078 RESID 11 (D): H 7.734 7.734 8.640 -0.906 RESID 12 (C): HA 5.222 5.222 4.222 1.000 RESID 12 (C): H 7.824 7.824 8.088 -0.264 RESID 13 (A): HA 4.393 4.393 4.289 0.104 RESID 13 (A): H 8.675 8.675 8.049 0.626 RESID 14 (S): HA 4.161 4.161 4.157 0.004 RESID 14 (S): H 8.455 8.455 8.350 0.105 RESID 15 (H): HA 4.620 4.620 4.363 0.257 RESID 15 (H): H 8.197 8.197 8.167 0.030 RESID 16 (C): HA 5.141 5.141 4.622 0.519 RESID 16 (C): H 8.223 8.223 8.149 0.074 RESID 17 (I): HA 4.540 4.540 3.936 0.604 RESID 17 (I): H 9.065 9.065 8.431 0.634 RESID 18 (C): HA 4.951 4.951 4.827 0.124 RESID 18 (C): H 9.192 9.192 9.029 0.163 RESID 19 (T): HA 4.920 4.920 4.761 0.159 RESID 19 (T): H 8.236 8.236 7.999 0.237 RESID 20 (F): HA 4.544 4.544 4.346 0.198 RESID 20 (F): H 8.949 8.949 7.967 0.982 RESID 21 (R): HA 4.352 4.352 4.477 -0.125 RESID 21 (R): H 7.716 7.716 7.348 0.368 RESID 22 (G): H 7.794 7.794 7.585 0.209 RESID 23 (C): HA 5.222 5.222 5.230 -0.008 RESID 23 (C): H 8.893 8.893 8.239 0.653 RESID 24 (G): H 9.297 9.297 7.955 1.342 RESID 25 (A): HA 4.801 4.801 4.849 -0.048 RESID 25 (A): H 8.617 8.617 8.275 0.342 RESID 26 (V): HA 4.174 4.174 3.836 0.338 RESID 26 (V): H 8.468 8.468 8.471 -0.003 RESID 27 (N): HA 4.688 4.688 4.369 0.319 RESID 27 (N): H 8.324 8.324 8.993 -0.669 RESID 28 (G): H 8.329 8.329 8.146 0.183 RESID 29 (L): HA 4.638 4.638 4.387 0.251 RESID 29 (L): H 7.774 7.774 7.443 0.331 N HA C CA CB H RESID 3 (N): ----- 0.033 ----- ----- ----- -0.138 RESID 4 (N): ----- -0.113 ----- ----- ----- 0.539 RESID 5 (S): ----- -0.250 ----- ----- ----- 0.033 RESID 6 (C): ----- -0.277 ----- ----- ----- 0.039 RESID 7 (Q): ----- 0.077 ----- ----- ----- 0.556 RESID 8 (S): ----- -0.214 ----- ----- ----- 0.652 RESID 9 (H): ----- 0.117 ----- ----- ----- 0.132 RESID 10 (S): ----- -0.089 ----- ----- ----- -0.555 RESID 11 (D): ----- 0.078 ----- ----- ----- -0.906 RESID 12 (C): ----- 1.000 ----- ----- ----- -0.264 RESID 13 (A): ----- 0.104 ----- ----- ----- 0.626 RESID 14 (S): ----- 0.004 ----- ----- ----- 0.105 RESID 15 (H): ----- 0.257 ----- ----- ----- 0.030 RESID 16 (C): ----- 0.519 ----- ----- ----- 0.074 RESID 17 (I): ----- 0.604 ----- ----- ----- 0.634 RESID 18 (C): ----- 0.124 ----- ----- ----- 0.163 RESID 19 (T): ----- 0.159 ----- ----- ----- 0.237 RESID 20 (F): ----- 0.198 ----- ----- ----- 0.982 RESID 21 (R): ----- -0.125 ----- ----- ----- 0.368 RESID 22 (G): ----- ----- ----- ----- ----- 0.209 RESID 23 (C): ----- -0.008 ----- ----- ----- 0.653 RESID 24 (G): ----- ----- ----- ----- ----- 1.342 RESID 25 (A): ----- -0.048 ----- ----- ----- 0.342 RESID 26 (V): ----- 0.338 ----- ----- ----- -0.003 RESID 27 (N): ----- 0.319 ----- ----- ----- -0.669 RESID 28 (G): ----- ----- ----- ----- ----- 0.183 RESID 29 (L): ----- 0.251 ----- ----- ----- 0.331 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 31 Average Difference: -0.200 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 28 Average Difference: -0.190 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.703 0.192 RESID 2 (C): H 8.045 8.045 8.292 -0.247 RESID 3 (N): HA 4.913 4.913 4.948 -0.035 RESID 3 (N): H 8.361 8.361 8.649 -0.288 RESID 4 (N): HA 4.831 4.831 5.210 -0.379 RESID 4 (N): H 8.363 8.363 7.939 0.424 RESID 5 (S): HA 4.551 4.551 4.759 -0.208 RESID 5 (S): H 8.574 8.574 8.543 0.031 RESID 6 (C): HA 5.005 5.005 4.686 0.319 RESID 6 (C): H 8.741 8.741 8.649 0.092 RESID 7 (Q): HA 4.523 4.523 4.532 -0.009 RESID 7 (Q): H 9.149 9.149 8.694 0.455 RESID 8 (S): HA 4.657 4.657 4.660 -0.003 RESID 8 (S): H 8.271 8.271 7.677 0.594 RESID 9 (H): HA 4.370 4.370 4.296 0.074 RESID 9 (H): H 9.107 9.107 8.624 0.483 RESID 10 (S): HA 4.340 4.340 4.374 -0.034 RESID 10 (S): H 7.900 7.900 8.335 -0.435 RESID 11 (D): HA 4.769 4.769 4.625 0.144 RESID 11 (D): H 7.734 7.734 8.494 -0.760 RESID 12 (C): HA 5.222 5.222 4.003 1.219 RESID 12 (C): H 7.824 7.824 7.972 -0.148 RESID 13 (A): HA 4.393 4.393 4.429 -0.036 RESID 13 (A): H 8.675 8.675 7.940 0.735 RESID 14 (S): HA 4.161 4.161 4.259 -0.098 RESID 14 (S): H 8.455 8.455 8.470 -0.015 RESID 15 (H): HA 4.620 4.620 4.301 0.319 RESID 15 (H): H 8.197 8.197 8.429 -0.232 RESID 16 (C): HA 5.141 5.141 4.619 0.522 RESID 16 (C): H 8.223 8.223 8.110 0.113 RESID 17 (I): HA 4.540 4.540 4.249 0.291 RESID 17 (I): H 9.065 9.065 8.271 0.794 RESID 18 (C): HA 4.951 4.951 4.730 0.221 RESID 18 (C): H 9.192 9.192 8.542 0.650 RESID 19 (T): HA 4.920 4.920 4.655 0.265 RESID 19 (T): H 8.236 8.236 8.212 0.024 RESID 20 (F): HA 4.544 4.544 4.506 0.038 RESID 20 (F): H 8.949 8.949 8.093 0.856 RESID 21 (R): HA 4.352 4.352 4.554 -0.202 RESID 21 (R): H 7.716 7.716 7.145 0.571 RESID 22 (G): H 7.794 7.794 7.641 0.153 RESID 23 (C): HA 5.222 5.222 5.098 0.124 RESID 23 (C): H 8.893 8.893 8.368 0.525 RESID 24 (G): H 9.297 9.297 8.562 0.735 RESID 25 (A): HA 4.801 4.801 4.661 0.140 RESID 25 (A): H 8.617 8.617 8.028 0.589 RESID 26 (V): HA 4.174 4.174 4.475 -0.301 RESID 26 (V): H 8.468 8.468 7.704 0.764 RESID 27 (N): HA 4.688 4.688 4.521 0.167 RESID 27 (N): H 8.324 8.324 9.111 -0.787 RESID 28 (G): H 8.329 8.329 8.221 0.108 RESID 29 (L): HA 4.638 4.638 4.865 -0.227 RESID 29 (L): H 7.774 7.774 7.547 0.227 N HA C CA CB H RESID 3 (N): ----- -0.035 ----- ----- ----- -0.288 RESID 4 (N): ----- -0.379 ----- ----- ----- 0.424 RESID 5 (S): ----- -0.208 ----- ----- ----- 0.031 RESID 6 (C): ----- 0.319 ----- ----- ----- 0.092 RESID 7 (Q): ----- -0.009 ----- ----- ----- 0.455 RESID 8 (S): ----- -0.003 ----- ----- ----- 0.594 RESID 9 (H): ----- 0.074 ----- ----- ----- 0.483 RESID 10 (S): ----- -0.034 ----- ----- ----- -0.435 RESID 11 (D): ----- 0.144 ----- ----- ----- -0.760 RESID 12 (C): ----- 1.219 ----- ----- ----- -0.148 RESID 13 (A): ----- -0.036 ----- ----- ----- 0.735 RESID 14 (S): ----- -0.098 ----- ----- ----- -0.015 RESID 15 (H): ----- 0.319 ----- ----- ----- -0.232 RESID 16 (C): ----- 0.522 ----- ----- ----- 0.113 RESID 17 (I): ----- 0.291 ----- ----- ----- 0.794 RESID 18 (C): ----- 0.221 ----- ----- ----- 0.650 RESID 19 (T): ----- 0.265 ----- ----- ----- 0.024 RESID 20 (F): ----- 0.038 ----- ----- ----- 0.856 RESID 21 (R): ----- -0.202 ----- ----- ----- 0.571 RESID 22 (G): ----- ----- ----- ----- ----- 0.153 RESID 23 (C): ----- 0.124 ----- ----- ----- 0.525 RESID 24 (G): ----- ----- ----- ----- ----- 0.735 RESID 25 (A): ----- 0.140 ----- ----- ----- 0.589 RESID 26 (V): ----- -0.301 ----- ----- ----- 0.764 RESID 27 (N): ----- 0.167 ----- ----- ----- -0.787 RESID 28 (G): ----- ----- ----- ----- ----- 0.108 RESID 29 (L): ----- -0.227 ----- ----- ----- 0.227 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 31 Average Difference: -0.151 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 28 Average Difference: -0.215 +/- 0.463 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.895 4.895 4.684 0.211 RESID 2 (C): H 8.045 8.045 8.536 -0.491 RESID 3 (N): HA 4.913 4.913 4.886 0.027 RESID 3 (N): H 8.361 8.361 8.331 0.030 RESID 4 (N): HA 4.831 4.831 4.917 -0.086 RESID 4 (N): H 8.363 8.363 8.443 -0.080 RESID 5 (S): HA 4.551 4.551 4.571 -0.020 RESID 5 (S): H 8.574 8.574 8.513 0.061 RESID 6 (C): HA 5.005 5.005 4.353 0.652 RESID 6 (C): H 8.741 8.741 8.212 0.529 RESID 7 (Q): HA 4.523 4.523 4.302 0.221 RESID 7 (Q): H 9.149 9.149 8.492 0.657 RESID 8 (S): HA 4.657 4.657 4.780 -0.123 RESID 8 (S): H 8.271 8.271 7.798 0.473 RESID 9 (H): HA 4.370 4.370 4.267 0.103 RESID 9 (H): H 9.107 9.107 8.666 0.441 RESID 10 (S): HA 4.340 4.340 4.320 0.020 RESID 10 (S): H 7.900 7.900 8.421 -0.521 RESID 11 (D): HA 4.769 4.769 4.700 0.069 RESID 11 (D): H 7.734 7.734 8.447 -0.713 RESID 12 (C): HA 5.222 5.222 4.286 0.936 RESID 12 (C): H 7.824 7.824 8.225 -0.401 RESID 13 (A): HA 4.393 4.393 4.408 -0.015 RESID 13 (A): H 8.675 8.675 8.112 0.563 RESID 14 (S): HA 4.161 4.161 4.140 0.021 RESID 14 (S): H 8.455 8.455 8.307 0.148 RESID 15 (H): HA 4.620 4.620 4.284 0.336 RESID 15 (H): H 8.197 8.197 7.921 0.276 RESID 16 (C): HA 5.141 5.141 4.700 0.441 RESID 16 (C): H 8.223 8.223 7.931 0.292 RESID 17 (I): HA 4.540 4.540 3.999 0.541 RESID 17 (I): H 9.065 9.065 8.521 0.544 RESID 18 (C): HA 4.951 4.951 4.789 0.162 RESID 18 (C): H 9.192 9.192 8.559 0.633 RESID 19 (T): HA 4.920 4.920 4.766 0.154 RESID 19 (T): H 8.236 8.236 8.282 -0.046 RESID 20 (F): HA 4.544 4.544 4.338 0.205 RESID 20 (F): H 8.949 8.949 8.017 0.932 RESID 21 (R): HA 4.352 4.352 4.408 -0.056 RESID 21 (R): H 7.716 7.716 7.379 0.337 RESID 22 (G): H 7.794 7.794 7.663 0.131 RESID 23 (C): HA 5.222 5.222 5.210 0.012 RESID 23 (C): H 8.893 8.893 8.267 0.626 RESID 24 (G): H 9.297 9.297 8.132 1.165 RESID 25 (A): HA 4.801 4.801 4.926 -0.125 RESID 25 (A): H 8.617 8.617 8.158 0.459 RESID 26 (V): HA 4.174 4.174 3.735 0.439 RESID 26 (V): H 8.468 8.468 8.390 0.078 RESID 27 (N): HA 4.688 4.688 4.430 0.258 RESID 27 (N): H 8.324 8.324 8.942 -0.618 RESID 28 (G): H 8.329 8.329 7.914 0.415 RESID 29 (L): HA 4.638 4.638 4.679 -0.041 RESID 29 (L): H 7.774 7.774 7.675 0.099 N HA C CA CB H RESID 3 (N): ----- 0.027 ----- ----- ----- 0.030 RESID 4 (N): ----- -0.086 ----- ----- ----- -0.080 RESID 5 (S): ----- -0.020 ----- ----- ----- 0.061 RESID 6 (C): ----- 0.652 ----- ----- ----- 0.529 RESID 7 (Q): ----- 0.221 ----- ----- ----- 0.657 RESID 8 (S): ----- -0.123 ----- ----- ----- 0.473 RESID 9 (H): ----- 0.103 ----- ----- ----- 0.441 RESID 10 (S): ----- 0.020 ----- ----- ----- -0.521 RESID 11 (D): ----- 0.069 ----- ----- ----- -0.713 RESID 12 (C): ----- 0.936 ----- ----- ----- -0.401 RESID 13 (A): ----- -0.015 ----- ----- ----- 0.563 RESID 14 (S): ----- 0.021 ----- ----- ----- 0.148 RESID 15 (H): ----- 0.336 ----- ----- ----- 0.276 RESID 16 (C): ----- 0.441 ----- ----- ----- 0.292 RESID 17 (I): ----- 0.541 ----- ----- ----- 0.544 RESID 18 (C): ----- 0.162 ----- ----- ----- 0.633 RESID 19 (T): ----- 0.154 ----- ----- ----- -0.046 RESID 20 (F): ----- 0.205 ----- ----- ----- 0.932 RESID 21 (R): ----- -0.056 ----- ----- ----- 0.337 RESID 22 (G): ----- ----- ----- ----- ----- 0.131 RESID 23 (C): ----- 0.012 ----- ----- ----- 0.626 RESID 24 (G): ----- ----- ----- ----- ----- 1.165 RESID 25 (A): ----- -0.125 ----- ----- ----- 0.459 RESID 26 (V): ----- 0.439 ----- ----- ----- 0.078 RESID 27 (N): ----- 0.258 ----- ----- ----- -0.618 RESID 28 (G): ----- ----- ----- ----- ----- 0.415 RESID 29 (L): ----- -0.041 ----- ----- ----- 0.099 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 31 Average Difference: -0.203 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 28 Average Difference: -0.215 +/- 0.462 ppm