For BMRB entry 17969: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.465 0.093 RESID 2 (F): H 8.336 8.336 9.025 -0.689 RESID 3 (E): HA 4.282 4.282 4.022 0.260 RESID 3 (E): H 8.032 8.032 8.188 -0.156 RESID 4 (D): HA 4.432 4.432 5.331 -0.899 RESID 4 (D): H 8.089 8.089 7.946 0.143 RESID 5 (W): HA 4.865 4.865 5.045 -0.180 RESID 5 (W): H 8.350 8.350 8.504 -0.154 RESID 6 (L): HA 4.381 4.381 5.196 -0.815 RESID 6 (L): H 8.634 8.634 8.531 0.103 RESID 7 (C): HA 4.487 4.487 4.866 -0.379 RESID 7 (C): H 8.442 8.442 9.047 -0.605 RESID 8 (N): HA 4.375 4.375 4.741 -0.366 RESID 8 (N): H 8.949 8.949 9.032 -0.083 RESID 9 (K): HA 4.241 4.241 4.481 -0.240 RESID 9 (K): H 9.070 9.070 8.047 1.023 RESID 10 (C): HA 4.070 4.070 4.839 -0.769 RESID 10 (C): H 8.811 8.811 8.598 0.213 RESID 11 (C): HA 3.975 3.975 4.191 -0.216 RESID 11 (C): H 7.612 7.612 7.946 -0.334 RESID 12 (L): HA 3.978 3.978 4.398 -0.420 RESID 12 (L): H 7.611 7.611 7.441 0.170 RESID 13 (N): HA 4.538 4.538 4.889 -0.351 RESID 13 (N): H 8.373 8.373 8.569 -0.196 RESID 14 (N): HA 4.195 4.195 4.725 -0.530 RESID 14 (N): H 9.053 9.053 8.283 0.770 RESID 15 (F): HA 4.333 4.333 4.699 -0.366 RESID 15 (F): H 7.646 7.646 8.854 -1.208 RESID 16 (R): HA 3.976 3.976 4.395 -0.419 RESID 16 (R): H 8.165 8.165 8.491 -0.326 RESID 17 (K): HA 4.008 4.008 4.283 -0.275 RESID 17 (K): H 5.940 5.940 8.405 -2.465 RESID 18 (R): HA 4.176 4.176 4.251 -0.075 RESID 18 (R): H 8.261 8.261 7.735 0.526 RESID 19 (L): HA 4.139 4.139 4.731 -0.592 RESID 19 (L): H 8.696 8.696 8.373 0.323 RESID 20 (K): HA 4.960 4.960 4.519 0.441 RESID 20 (K): H 7.487 7.487 7.675 -0.188 RESID 21 (C): HA 3.933 3.933 4.986 -1.053 RESID 21 (C): H 9.615 9.615 9.028 0.587 RESID 22 (F): HA 4.011 4.011 4.529 -0.518 RESID 22 (F): H 9.007 9.007 8.981 0.026 RESID 23 (R): HA 4.071 4.071 4.261 -0.190 RESID 23 (R): H 8.787 8.787 8.080 0.707 RESID 24 (C): HA 4.745 4.745 4.894 -0.149 RESID 24 (C): H 8.257 8.257 8.342 -0.085 RESID 25 (G): H 7.512 7.512 8.258 -0.746 RESID 26 (A): HA 4.091 4.091 4.342 -0.251 RESID 26 (A): H 8.702 8.702 7.329 1.373 RESID 27 (D): HA 4.401 4.401 4.725 -0.324 RESID 27 (D): H 8.457 8.457 8.664 -0.207 RESID 28 (K): HA 2.481 2.481 3.963 -1.482 RESID 28 (K): H 7.308 7.308 8.529 -1.221 RESID 29 (F): HA 4.298 4.298 4.581 -0.283 RESID 29 (F): H 7.708 7.708 7.978 -0.270 N HA C CA CB H RESID 3 (E): ----- 0.260 ----- ----- ----- -0.156 RESID 4 (D): ----- -0.899 ----- ----- ----- 0.143 RESID 5 (W): ----- -0.180 ----- ----- ----- -0.154 RESID 6 (L): ----- -0.815 ----- ----- ----- 0.103 RESID 7 (C): ----- -0.379 ----- ----- ----- -0.605 RESID 8 (N): ----- -0.366 ----- ----- ----- -0.083 RESID 9 (K): ----- -0.240 ----- ----- ----- 1.023 RESID 10 (C): ----- -0.769 ----- ----- ----- 0.213 RESID 11 (C): ----- -0.216 ----- ----- ----- -0.334 RESID 12 (L): ----- -0.420 ----- ----- ----- 0.170 RESID 13 (N): ----- -0.351 ----- ----- ----- -0.196 RESID 14 (N): ----- -0.530 ----- ----- ----- 0.770 RESID 15 (F): ----- -0.366 ----- ----- ----- -1.208 RESID 16 (R): ----- -0.419 ----- ----- ----- -0.326 RESID 17 (K): ----- -0.275 ----- ----- ----- -2.465 RESID 18 (R): ----- -0.075 ----- ----- ----- 0.526 RESID 19 (L): ----- -0.592 ----- ----- ----- 0.323 RESID 20 (K): ----- 0.441 ----- ----- ----- -0.188 RESID 21 (C): ----- -1.053 ----- ----- ----- 0.587 RESID 22 (F): ----- -0.518 ----- ----- ----- 0.026 RESID 23 (R): ----- -0.190 ----- ----- ----- 0.707 RESID 24 (C): ----- -0.149 ----- ----- ----- -0.085 RESID 25 (G): ----- ----- ----- ----- ----- -0.746 RESID 26 (A): ----- -0.251 ----- ----- ----- 1.373 RESID 27 (D): ----- -0.324 ----- ----- ----- -0.207 RESID 28 (K): ----- -1.482 ----- ----- ----- -1.221 RESID 29 (F): ----- -0.283 ----- ----- ----- -0.270 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.528 ppm Count: 29 Average Difference: 0.342 +/- 0.409 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: 0.750 ppm Count: 28 Average Difference: 0.106 +/- 0.756 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.452 0.106 RESID 2 (F): H 8.336 8.336 9.137 -0.801 RESID 3 (E): HA 4.282 4.282 3.941 0.341 RESID 3 (E): H 8.032 8.032 7.973 0.059 RESID 4 (D): HA 4.432 4.432 5.358 -0.926 RESID 4 (D): H 8.089 8.089 7.977 0.112 RESID 5 (W): HA 4.865 4.865 4.995 -0.130 RESID 5 (W): H 8.350 8.350 8.439 -0.089 RESID 6 (L): HA 4.381 4.381 4.639 -0.258 RESID 6 (L): H 8.634 8.634 8.566 0.068 RESID 7 (C): HA 4.487 4.487 4.774 -0.287 RESID 7 (C): H 8.442 8.442 8.457 -0.015 RESID 8 (N): HA 4.375 4.375 4.799 -0.424 RESID 8 (N): H 8.949 8.949 9.071 -0.122 RESID 9 (K): HA 4.241 4.241 4.415 -0.174 RESID 9 (K): H 9.070 9.070 8.064 1.006 RESID 10 (C): HA 4.070 4.070 4.933 -0.863 RESID 10 (C): H 8.811 8.811 8.299 0.512 RESID 11 (C): HA 3.975 3.975 4.201 -0.226 RESID 11 (C): H 7.612 7.612 7.973 -0.361 RESID 12 (L): HA 3.978 3.978 4.462 -0.484 RESID 12 (L): H 7.611 7.611 7.386 0.225 RESID 13 (N): HA 4.538 4.538 4.779 -0.241 RESID 13 (N): H 8.373 8.373 8.654 -0.281 RESID 14 (N): HA 4.195 4.195 4.802 -0.607 RESID 14 (N): H 9.053 9.053 8.360 0.693 RESID 15 (F): HA 4.333 4.333 4.566 -0.233 RESID 15 (F): H 7.646 7.646 8.936 -1.290 RESID 16 (R): HA 3.976 3.976 4.511 -0.535 RESID 16 (R): H 8.165 8.165 8.405 -0.240 RESID 17 (K): HA 4.008 4.008 4.264 -0.256 RESID 17 (K): H 5.940 5.940 8.455 -2.515 RESID 18 (R): HA 4.176 4.176 4.413 -0.237 RESID 18 (R): H 8.261 8.261 7.943 0.318 RESID 19 (L): HA 4.139 4.139 4.271 -0.132 RESID 19 (L): H 8.696 8.696 8.939 -0.243 RESID 20 (K): HA 4.960 4.960 4.456 0.504 RESID 20 (K): H 7.487 7.487 7.367 0.120 RESID 21 (C): HA 3.933 3.933 4.780 -0.847 RESID 21 (C): H 9.615 9.615 8.856 0.759 RESID 22 (F): HA 4.011 4.011 4.640 -0.629 RESID 22 (F): H 9.007 9.007 8.833 0.174 RESID 23 (R): HA 4.071 4.071 4.543 -0.472 RESID 23 (R): H 8.787 8.787 7.962 0.825 RESID 24 (C): HA 4.745 4.745 5.070 -0.325 RESID 24 (C): H 8.257 8.257 8.079 0.178 RESID 25 (G): H 7.512 7.512 8.068 -0.556 RESID 26 (A): HA 4.091 4.091 4.223 -0.132 RESID 26 (A): H 8.702 8.702 7.580 1.122 RESID 27 (D): HA 4.401 4.401 4.706 -0.305 RESID 27 (D): H 8.457 8.457 8.609 -0.152 RESID 28 (K): HA 2.481 2.481 3.814 -1.333 RESID 28 (K): H 7.308 7.308 8.568 -1.260 RESID 29 (F): HA 4.298 4.298 4.494 -0.196 RESID 29 (F): H 7.708 7.708 8.003 -0.295 N HA C CA CB H RESID 3 (E): ----- 0.341 ----- ----- ----- 0.059 RESID 4 (D): ----- -0.926 ----- ----- ----- 0.112 RESID 5 (W): ----- -0.130 ----- ----- ----- -0.089 RESID 6 (L): ----- -0.258 ----- ----- ----- 0.068 RESID 7 (C): ----- -0.287 ----- ----- ----- -0.015 RESID 8 (N): ----- -0.424 ----- ----- ----- -0.122 RESID 9 (K): ----- -0.174 ----- ----- ----- 1.006 RESID 10 (C): ----- -0.863 ----- ----- ----- 0.512 RESID 11 (C): ----- -0.226 ----- ----- ----- -0.361 RESID 12 (L): ----- -0.484 ----- ----- ----- 0.225 RESID 13 (N): ----- -0.241 ----- ----- ----- -0.281 RESID 14 (N): ----- -0.607 ----- ----- ----- 0.693 RESID 15 (F): ----- -0.233 ----- ----- ----- -1.290 RESID 16 (R): ----- -0.535 ----- ----- ----- -0.240 RESID 17 (K): ----- -0.256 ----- ----- ----- -2.515 RESID 18 (R): ----- -0.237 ----- ----- ----- 0.318 RESID 19 (L): ----- -0.132 ----- ----- ----- -0.243 RESID 20 (K): ----- 0.504 ----- ----- ----- 0.120 RESID 21 (C): ----- -0.847 ----- ----- ----- 0.759 RESID 22 (F): ----- -0.629 ----- ----- ----- 0.174 RESID 23 (R): ----- -0.472 ----- ----- ----- 0.825 RESID 24 (C): ----- -0.325 ----- ----- ----- 0.178 RESID 25 (G): ----- ----- ----- ----- ----- -0.556 RESID 26 (A): ----- -0.132 ----- ----- ----- 1.122 RESID 27 (D): ----- -0.305 ----- ----- ----- -0.152 RESID 28 (K): ----- -1.333 ----- ----- ----- -1.260 RESID 29 (F): ----- -0.196 ----- ----- ----- -0.295 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.492 ppm Count: 29 Average Difference: 0.310 +/- 0.389 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: 0.744 ppm Count: 28 Average Difference: 0.073 +/- 0.754 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.630 -0.072 RESID 2 (F): H 8.336 8.336 8.664 -0.328 RESID 3 (E): HA 4.282 4.282 4.355 -0.073 RESID 3 (E): H 8.032 8.032 7.560 0.472 RESID 4 (D): HA 4.432 4.432 5.271 -0.839 RESID 4 (D): H 8.089 8.089 7.854 0.235 RESID 5 (W): HA 4.865 4.865 4.960 -0.095 RESID 5 (W): H 8.350 8.350 8.483 -0.133 RESID 6 (L): HA 4.381 4.381 4.789 -0.408 RESID 6 (L): H 8.634 8.634 8.572 0.062 RESID 7 (C): HA 4.487 4.487 4.811 -0.324 RESID 7 (C): H 8.442 8.442 8.585 -0.143 RESID 8 (N): HA 4.375 4.375 4.804 -0.429 RESID 8 (N): H 8.949 8.949 9.047 -0.098 RESID 9 (K): HA 4.241 4.241 4.471 -0.230 RESID 9 (K): H 9.070 9.070 8.028 1.042 RESID 10 (C): HA 4.070 4.070 4.904 -0.834 RESID 10 (C): H 8.811 8.811 8.479 0.332 RESID 11 (C): HA 3.975 3.975 4.225 -0.250 RESID 11 (C): H 7.612 7.612 8.042 -0.430 RESID 12 (L): HA 3.978 3.978 4.495 -0.517 RESID 12 (L): H 7.611 7.611 7.359 0.252 RESID 13 (N): HA 4.538 4.538 4.768 -0.230 RESID 13 (N): H 8.373 8.373 8.614 -0.241 RESID 14 (N): HA 4.195 4.195 4.725 -0.530 RESID 14 (N): H 9.053 9.053 8.256 0.797 RESID 15 (F): HA 4.333 4.333 4.491 -0.158 RESID 15 (F): H 7.646 7.646 8.684 -1.038 RESID 16 (R): HA 3.976 3.976 4.464 -0.488 RESID 16 (R): H 8.165 8.165 8.488 -0.323 RESID 17 (K): HA 4.008 4.008 4.361 -0.353 RESID 17 (K): H 5.940 5.940 8.448 -2.508 RESID 18 (R): HA 4.176 4.176 4.369 -0.193 RESID 18 (R): H 8.261 8.261 8.167 0.094 RESID 19 (L): HA 4.139 4.139 4.114 0.025 RESID 19 (L): H 8.696 8.696 8.711 -0.015 RESID 20 (K): HA 4.960 4.960 4.588 0.372 RESID 20 (K): H 7.487 7.487 7.603 -0.116 RESID 21 (C): HA 3.933 3.933 4.567 -0.634 RESID 21 (C): H 9.615 9.615 8.867 0.748 RESID 22 (F): HA 4.011 4.011 4.563 -0.552 RESID 22 (F): H 9.007 9.007 9.478 -0.471 RESID 23 (R): HA 4.071 4.071 4.448 -0.377 RESID 23 (R): H 8.787 8.787 7.929 0.858 RESID 24 (C): HA 4.745 4.745 5.013 -0.268 RESID 24 (C): H 8.257 8.257 8.007 0.250 RESID 25 (G): H 7.512 7.512 8.082 -0.570 RESID 26 (A): HA 4.091 4.091 4.181 -0.090 RESID 26 (A): H 8.702 8.702 7.648 1.054 RESID 27 (D): HA 4.401 4.401 4.613 -0.212 RESID 27 (D): H 8.457 8.457 8.521 -0.064 RESID 28 (K): HA 2.481 2.481 3.872 -1.391 RESID 28 (K): H 7.308 7.308 8.591 -1.283 RESID 29 (F): HA 4.298 4.298 4.603 -0.305 RESID 29 (F): H 7.708 7.708 7.814 -0.106 N HA C CA CB H RESID 3 (E): ----- -0.073 ----- ----- ----- 0.472 RESID 4 (D): ----- -0.839 ----- ----- ----- 0.235 RESID 5 (W): ----- -0.095 ----- ----- ----- -0.133 RESID 6 (L): ----- -0.408 ----- ----- ----- 0.062 RESID 7 (C): ----- -0.324 ----- ----- ----- -0.143 RESID 8 (N): ----- -0.429 ----- ----- ----- -0.098 RESID 9 (K): ----- -0.230 ----- ----- ----- 1.042 RESID 10 (C): ----- -0.834 ----- ----- ----- 0.332 RESID 11 (C): ----- -0.250 ----- ----- ----- -0.430 RESID 12 (L): ----- -0.517 ----- ----- ----- 0.252 RESID 13 (N): ----- -0.230 ----- ----- ----- -0.241 RESID 14 (N): ----- -0.530 ----- ----- ----- 0.797 RESID 15 (F): ----- -0.158 ----- ----- ----- -1.038 RESID 16 (R): ----- -0.488 ----- ----- ----- -0.323 RESID 17 (K): ----- -0.353 ----- ----- ----- -2.508 RESID 18 (R): ----- -0.193 ----- ----- ----- 0.094 RESID 19 (L): ----- 0.025 ----- ----- ----- -0.015 RESID 20 (K): ----- 0.372 ----- ----- ----- -0.116 RESID 21 (C): ----- -0.634 ----- ----- ----- 0.748 RESID 22 (F): ----- -0.552 ----- ----- ----- -0.471 RESID 23 (R): ----- -0.377 ----- ----- ----- 0.858 RESID 24 (C): ----- -0.268 ----- ----- ----- 0.250 RESID 25 (G): ----- ----- ----- ----- ----- -0.570 RESID 26 (A): ----- -0.090 ----- ----- ----- 1.054 RESID 27 (D): ----- -0.212 ----- ----- ----- -0.064 RESID 28 (K): ----- -1.391 ----- ----- ----- -1.283 RESID 29 (F): ----- -0.305 ----- ----- ----- -0.106 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 29 Average Difference: 0.313 +/- 0.350 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: 0.726 ppm Count: 28 Average Difference: 0.060 +/- 0.736 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.413 0.145 RESID 2 (F): H 8.336 8.336 8.661 -0.325 RESID 3 (E): HA 4.282 4.282 4.005 0.277 RESID 3 (E): H 8.032 8.032 8.155 -0.123 RESID 4 (D): HA 4.432 4.432 5.408 -0.976 RESID 4 (D): H 8.089 8.089 7.994 0.095 RESID 5 (W): HA 4.865 4.865 4.992 -0.127 RESID 5 (W): H 8.350 8.350 8.462 -0.112 RESID 6 (L): HA 4.381 4.381 4.572 -0.191 RESID 6 (L): H 8.634 8.634 8.561 0.073 RESID 7 (C): HA 4.487 4.487 4.820 -0.333 RESID 7 (C): H 8.442 8.442 8.700 -0.258 RESID 8 (N): HA 4.375 4.375 4.787 -0.412 RESID 8 (N): H 8.949 8.949 9.042 -0.093 RESID 9 (K): HA 4.241 4.241 4.510 -0.269 RESID 9 (K): H 9.070 9.070 8.133 0.937 RESID 10 (C): HA 4.070 4.070 4.720 -0.650 RESID 10 (C): H 8.811 8.811 8.509 0.302 RESID 11 (C): HA 3.975 3.975 4.201 -0.226 RESID 11 (C): H 7.612 7.612 8.110 -0.498 RESID 12 (L): HA 3.978 3.978 4.550 -0.572 RESID 12 (L): H 7.611 7.611 7.380 0.231 RESID 13 (N): HA 4.538 4.538 4.892 -0.354 RESID 13 (N): H 8.373 8.373 8.658 -0.285 RESID 14 (N): HA 4.195 4.195 4.771 -0.576 RESID 14 (N): H 9.053 9.053 8.260 0.793 RESID 15 (F): HA 4.333 4.333 4.542 -0.209 RESID 15 (F): H 7.646 7.646 8.844 -1.198 RESID 16 (R): HA 3.976 3.976 4.432 -0.456 RESID 16 (R): H 8.165 8.165 8.543 -0.378 RESID 17 (K): HA 4.008 4.008 4.291 -0.283 RESID 17 (K): H 5.940 5.940 8.430 -2.490 RESID 18 (R): HA 4.176 4.176 4.344 -0.168 RESID 18 (R): H 8.261 8.261 7.970 0.291 RESID 19 (L): HA 4.139 4.139 4.137 0.002 RESID 19 (L): H 8.696 8.696 8.162 0.534 RESID 20 (K): HA 4.960 4.960 4.608 0.352 RESID 20 (K): H 7.487 7.487 7.575 -0.088 RESID 21 (C): HA 3.933 3.933 4.888 -0.955 RESID 21 (C): H 9.615 9.615 8.648 0.967 RESID 22 (F): HA 4.011 4.011 4.661 -0.650 RESID 22 (F): H 9.007 9.007 9.382 -0.375 RESID 23 (R): HA 4.071 4.071 4.440 -0.369 RESID 23 (R): H 8.787 8.787 7.978 0.809 RESID 24 (C): HA 4.745 4.745 5.006 -0.261 RESID 24 (C): H 8.257 8.257 8.093 0.164 RESID 25 (G): H 7.512 7.512 8.067 -0.555 RESID 26 (A): HA 4.091 4.091 4.511 -0.420 RESID 26 (A): H 8.702 8.702 7.341 1.361 RESID 27 (D): HA 4.401 4.401 4.539 -0.138 RESID 27 (D): H 8.457 8.457 8.574 -0.117 RESID 28 (K): HA 2.481 2.481 3.935 -1.454 RESID 28 (K): H 7.308 7.308 8.679 -1.371 RESID 29 (F): HA 4.298 4.298 4.557 -0.259 RESID 29 (F): H 7.708 7.708 7.912 -0.204 N HA C CA CB H RESID 3 (E): ----- 0.277 ----- ----- ----- -0.123 RESID 4 (D): ----- -0.976 ----- ----- ----- 0.095 RESID 5 (W): ----- -0.127 ----- ----- ----- -0.112 RESID 6 (L): ----- -0.191 ----- ----- ----- 0.073 RESID 7 (C): ----- -0.333 ----- ----- ----- -0.258 RESID 8 (N): ----- -0.412 ----- ----- ----- -0.093 RESID 9 (K): ----- -0.269 ----- ----- ----- 0.937 RESID 10 (C): ----- -0.650 ----- ----- ----- 0.302 RESID 11 (C): ----- -0.226 ----- ----- ----- -0.498 RESID 12 (L): ----- -0.572 ----- ----- ----- 0.231 RESID 13 (N): ----- -0.354 ----- ----- ----- -0.285 RESID 14 (N): ----- -0.576 ----- ----- ----- 0.793 RESID 15 (F): ----- -0.209 ----- ----- ----- -1.198 RESID 16 (R): ----- -0.456 ----- ----- ----- -0.378 RESID 17 (K): ----- -0.283 ----- ----- ----- -2.490 RESID 18 (R): ----- -0.168 ----- ----- ----- 0.291 RESID 19 (L): ----- 0.002 ----- ----- ----- 0.534 RESID 20 (K): ----- 0.352 ----- ----- ----- -0.088 RESID 21 (C): ----- -0.955 ----- ----- ----- 0.967 RESID 22 (F): ----- -0.650 ----- ----- ----- -0.375 RESID 23 (R): ----- -0.369 ----- ----- ----- 0.809 RESID 24 (C): ----- -0.261 ----- ----- ----- 0.164 RESID 25 (G): ----- ----- ----- ----- ----- -0.555 RESID 26 (A): ----- -0.420 ----- ----- ----- 1.361 RESID 27 (D): ----- -0.138 ----- ----- ----- -0.117 RESID 28 (K): ----- -1.454 ----- ----- ----- -1.371 RESID 29 (F): ----- -0.259 ----- ----- ----- -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: 0.498 ppm Count: 29 Average Difference: 0.316 +/- 0.392 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: 0.761 ppm Count: 28 Average Difference: 0.068 +/- 0.772 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.826 -0.268 RESID 2 (F): H 8.336 8.336 8.063 0.273 RESID 3 (E): HA 4.282 4.282 4.341 -0.059 RESID 3 (E): H 8.032 8.032 7.515 0.517 RESID 4 (D): HA 4.432 4.432 4.433 -0.001 RESID 4 (D): H 8.089 8.089 7.665 0.424 RESID 5 (W): HA 4.865 4.865 4.993 -0.128 RESID 5 (W): H 8.350 8.350 8.077 0.273 RESID 6 (L): HA 4.381 4.381 4.727 -0.346 RESID 6 (L): H 8.634 8.634 8.619 0.015 RESID 7 (C): HA 4.487 4.487 4.611 -0.124 RESID 7 (C): H 8.442 8.442 8.560 -0.118 RESID 8 (N): HA 4.375 4.375 4.774 -0.399 RESID 8 (N): H 8.949 8.949 8.974 -0.025 RESID 9 (K): HA 4.241 4.241 4.505 -0.264 RESID 9 (K): H 9.070 9.070 8.099 0.971 RESID 10 (C): HA 4.070 4.070 4.863 -0.793 RESID 10 (C): H 8.811 8.811 8.605 0.206 RESID 11 (C): HA 3.975 3.975 4.274 -0.299 RESID 11 (C): H 7.612 7.612 8.047 -0.435 RESID 12 (L): HA 3.978 3.978 4.368 -0.390 RESID 12 (L): H 7.611 7.611 7.446 0.165 RESID 13 (N): HA 4.538 4.538 4.675 -0.137 RESID 13 (N): H 8.373 8.373 8.662 -0.289 RESID 14 (N): HA 4.195 4.195 4.730 -0.535 RESID 14 (N): H 9.053 9.053 8.321 0.732 RESID 15 (F): HA 4.333 4.333 4.284 0.049 RESID 15 (F): H 7.646 7.646 8.879 -1.233 RESID 16 (R): HA 3.976 3.976 4.323 -0.347 RESID 16 (R): H 8.165 8.165 8.467 -0.302 RESID 17 (K): HA 4.008 4.008 4.185 -0.177 RESID 17 (K): H 5.940 5.940 8.279 -2.339 RESID 18 (R): HA 4.176 4.176 4.381 -0.205 RESID 18 (R): H 8.261 8.261 7.784 0.477 RESID 19 (L): HA 4.139 4.139 4.736 -0.597 RESID 19 (L): H 8.696 8.696 8.607 0.089 RESID 20 (K): HA 4.960 4.960 4.567 0.393 RESID 20 (K): H 7.487 7.487 7.696 -0.209 RESID 21 (C): HA 3.933 3.933 4.801 -0.868 RESID 21 (C): H 9.615 9.615 8.986 0.629 RESID 22 (F): HA 4.011 4.011 4.463 -0.452 RESID 22 (F): H 9.007 9.007 9.154 -0.147 RESID 23 (R): HA 4.071 4.071 4.243 -0.172 RESID 23 (R): H 8.787 8.787 8.264 0.523 RESID 24 (C): HA 4.745 4.745 4.884 -0.139 RESID 24 (C): H 8.257 8.257 8.276 -0.019 RESID 25 (G): H 7.512 7.512 8.389 -0.877 RESID 26 (A): HA 4.091 4.091 4.445 -0.354 RESID 26 (A): H 8.702 8.702 7.335 1.367 RESID 27 (D): HA 4.401 4.401 4.554 -0.153 RESID 27 (D): H 8.457 8.457 8.631 -0.174 RESID 28 (K): HA 2.481 2.481 3.854 -1.373 RESID 28 (K): H 7.308 7.308 8.156 -0.848 RESID 29 (F): HA 4.298 4.298 4.625 -0.327 RESID 29 (F): H 7.708 7.708 7.662 0.046 N HA C CA CB H RESID 3 (E): ----- -0.059 ----- ----- ----- 0.517 RESID 4 (D): ----- -0.001 ----- ----- ----- 0.424 RESID 5 (W): ----- -0.128 ----- ----- ----- 0.273 RESID 6 (L): ----- -0.346 ----- ----- ----- 0.015 RESID 7 (C): ----- -0.124 ----- ----- ----- -0.118 RESID 8 (N): ----- -0.399 ----- ----- ----- -0.025 RESID 9 (K): ----- -0.264 ----- ----- ----- 0.971 RESID 10 (C): ----- -0.793 ----- ----- ----- 0.206 RESID 11 (C): ----- -0.299 ----- ----- ----- -0.435 RESID 12 (L): ----- -0.390 ----- ----- ----- 0.165 RESID 13 (N): ----- -0.137 ----- ----- ----- -0.289 RESID 14 (N): ----- -0.535 ----- ----- ----- 0.732 RESID 15 (F): ----- 0.049 ----- ----- ----- -1.233 RESID 16 (R): ----- -0.347 ----- ----- ----- -0.302 RESID 17 (K): ----- -0.177 ----- ----- ----- -2.339 RESID 18 (R): ----- -0.205 ----- ----- ----- 0.477 RESID 19 (L): ----- -0.597 ----- ----- ----- 0.089 RESID 20 (K): ----- 0.393 ----- ----- ----- -0.209 RESID 21 (C): ----- -0.868 ----- ----- ----- 0.629 RESID 22 (F): ----- -0.452 ----- ----- ----- -0.147 RESID 23 (R): ----- -0.172 ----- ----- ----- 0.523 RESID 24 (C): ----- -0.139 ----- ----- ----- -0.019 RESID 25 (G): ----- ----- ----- ----- ----- -0.877 RESID 26 (A): ----- -0.354 ----- ----- ----- 1.367 RESID 27 (D): ----- -0.153 ----- ----- ----- -0.174 RESID 28 (K): ----- -1.373 ----- ----- ----- -0.848 RESID 29 (F): ----- -0.327 ----- ----- ----- 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: 0.443 ppm Count: 29 Average Difference: 0.273 +/- 0.355 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: 0.704 ppm Count: 28 Average Difference: 0.011 +/- 0.717 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.526 0.032 RESID 2 (F): H 8.336 8.336 8.345 -0.009 RESID 3 (E): HA 4.282 4.282 4.473 -0.191 RESID 3 (E): H 8.032 8.032 7.728 0.304 RESID 4 (D): HA 4.432 4.432 5.288 -0.856 RESID 4 (D): H 8.089 8.089 7.949 0.140 RESID 5 (W): HA 4.865 4.865 5.058 -0.193 RESID 5 (W): H 8.350 8.350 8.852 -0.502 RESID 6 (L): HA 4.381 4.381 5.046 -0.665 RESID 6 (L): H 8.634 8.634 8.182 0.452 RESID 7 (C): HA 4.487 4.487 4.916 -0.429 RESID 7 (C): H 8.442 8.442 8.560 -0.118 RESID 8 (N): HA 4.375 4.375 4.808 -0.433 RESID 8 (N): H 8.949 8.949 9.083 -0.134 RESID 9 (K): HA 4.241 4.241 4.540 -0.299 RESID 9 (K): H 9.070 9.070 7.984 1.086 RESID 10 (C): HA 4.070 4.070 4.994 -0.924 RESID 10 (C): H 8.811 8.811 8.432 0.379 RESID 11 (C): HA 3.975 3.975 4.126 -0.151 RESID 11 (C): H 7.612 7.612 8.065 -0.453 RESID 12 (L): HA 3.978 3.978 4.455 -0.476 RESID 12 (L): H 7.611 7.611 7.367 0.244 RESID 13 (N): HA 4.538 4.538 4.804 -0.266 RESID 13 (N): H 8.373 8.373 8.556 -0.183 RESID 14 (N): HA 4.195 4.195 4.732 -0.537 RESID 14 (N): H 9.053 9.053 8.287 0.766 RESID 15 (F): HA 4.333 4.333 4.440 -0.107 RESID 15 (F): H 7.646 7.646 8.882 -1.236 RESID 16 (R): HA 3.976 3.976 4.417 -0.441 RESID 16 (R): H 8.165 8.165 8.201 -0.036 RESID 17 (K): HA 4.008 4.008 4.313 -0.305 RESID 17 (K): H 5.940 5.940 8.487 -2.547 RESID 18 (R): HA 4.176 4.176 4.442 -0.266 RESID 18 (R): H 8.261 8.261 7.682 0.579 RESID 19 (L): HA 4.139 4.139 4.524 -0.385 RESID 19 (L): H 8.696 8.696 8.668 0.028 RESID 20 (K): HA 4.960 4.960 4.532 0.428 RESID 20 (K): H 7.487 7.487 7.606 -0.119 RESID 21 (C): HA 3.933 3.933 4.740 -0.807 RESID 21 (C): H 9.615 9.615 9.104 0.511 RESID 22 (F): HA 4.011 4.011 4.602 -0.591 RESID 22 (F): H 9.007 9.007 9.021 -0.014 RESID 23 (R): HA 4.071 4.071 4.424 -0.353 RESID 23 (R): H 8.787 8.787 7.748 1.039 RESID 24 (C): HA 4.745 4.745 5.040 -0.295 RESID 24 (C): H 8.257 8.257 8.192 0.065 RESID 25 (G): H 7.512 7.512 8.100 -0.588 RESID 26 (A): HA 4.091 4.091 4.192 -0.101 RESID 26 (A): H 8.702 8.702 7.551 1.151 RESID 27 (D): HA 4.401 4.401 4.603 -0.202 RESID 27 (D): H 8.457 8.457 8.723 -0.266 RESID 28 (K): HA 2.481 2.481 3.760 -1.279 RESID 28 (K): H 7.308 7.308 8.138 -0.830 RESID 29 (F): HA 4.298 4.298 4.591 -0.293 RESID 29 (F): H 7.708 7.708 7.829 -0.121 N HA C CA CB H RESID 3 (E): ----- -0.191 ----- ----- ----- 0.304 RESID 4 (D): ----- -0.856 ----- ----- ----- 0.140 RESID 5 (W): ----- -0.193 ----- ----- ----- -0.502 RESID 6 (L): ----- -0.665 ----- ----- ----- 0.452 RESID 7 (C): ----- -0.429 ----- ----- ----- -0.118 RESID 8 (N): ----- -0.433 ----- ----- ----- -0.134 RESID 9 (K): ----- -0.299 ----- ----- ----- 1.086 RESID 10 (C): ----- -0.924 ----- ----- ----- 0.379 RESID 11 (C): ----- -0.151 ----- ----- ----- -0.453 RESID 12 (L): ----- -0.476 ----- ----- ----- 0.244 RESID 13 (N): ----- -0.266 ----- ----- ----- -0.183 RESID 14 (N): ----- -0.537 ----- ----- ----- 0.766 RESID 15 (F): ----- -0.107 ----- ----- ----- -1.236 RESID 16 (R): ----- -0.441 ----- ----- ----- -0.036 RESID 17 (K): ----- -0.305 ----- ----- ----- -2.547 RESID 18 (R): ----- -0.266 ----- ----- ----- 0.579 RESID 19 (L): ----- -0.385 ----- ----- ----- 0.028 RESID 20 (K): ----- 0.428 ----- ----- ----- -0.119 RESID 21 (C): ----- -0.807 ----- ----- ----- 0.511 RESID 22 (F): ----- -0.591 ----- ----- ----- -0.014 RESID 23 (R): ----- -0.353 ----- ----- ----- 1.039 RESID 24 (C): ----- -0.295 ----- ----- ----- 0.065 RESID 25 (G): ----- ----- ----- ----- ----- -0.588 RESID 26 (A): ----- -0.101 ----- ----- ----- 1.151 RESID 27 (D): ----- -0.202 ----- ----- ----- -0.266 RESID 28 (K): ----- -1.279 ----- ----- ----- -0.830 RESID 29 (F): ----- -0.293 ----- ----- ----- -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: 0.491 ppm Count: 29 Average Difference: 0.345 +/- 0.356 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: 0.731 ppm Count: 28 Average Difference: 0.015 +/- 0.744 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.476 0.082 RESID 2 (F): H 8.336 8.336 8.813 -0.477 RESID 3 (E): HA 4.282 4.282 4.000 0.282 RESID 3 (E): H 8.032 8.032 8.068 -0.036 RESID 4 (D): HA 4.432 4.432 5.505 -1.073 RESID 4 (D): H 8.089 8.089 7.992 0.097 RESID 5 (W): HA 4.865 4.865 5.108 -0.243 RESID 5 (W): H 8.350 8.350 8.624 -0.274 RESID 6 (L): HA 4.381 4.381 4.736 -0.355 RESID 6 (L): H 8.634 8.634 8.447 0.187 RESID 7 (C): HA 4.487 4.487 4.601 -0.114 RESID 7 (C): H 8.442 8.442 8.582 -0.140 RESID 8 (N): HA 4.375 4.375 4.722 -0.347 RESID 8 (N): H 8.949 8.949 8.836 0.113 RESID 9 (K): HA 4.241 4.241 4.515 -0.274 RESID 9 (K): H 9.070 9.070 8.121 0.949 RESID 10 (C): HA 4.070 4.070 4.845 -0.775 RESID 10 (C): H 8.811 8.811 8.556 0.255 RESID 11 (C): HA 3.975 3.975 4.240 -0.265 RESID 11 (C): H 7.612 7.612 8.016 -0.404 RESID 12 (L): HA 3.978 3.978 4.337 -0.359 RESID 12 (L): H 7.611 7.611 7.338 0.273 RESID 13 (N): HA 4.538 4.538 4.699 -0.161 RESID 13 (N): H 8.373 8.373 8.556 -0.183 RESID 14 (N): HA 4.195 4.195 4.661 -0.466 RESID 14 (N): H 9.053 9.053 8.156 0.897 RESID 15 (F): HA 4.333 4.333 4.628 -0.295 RESID 15 (F): H 7.646 7.646 8.828 -1.182 RESID 16 (R): HA 3.976 3.976 4.405 -0.429 RESID 16 (R): H 8.165 8.165 8.783 -0.618 RESID 17 (K): HA 4.008 4.008 4.197 -0.189 RESID 17 (K): H 5.940 5.940 8.308 -2.368 RESID 18 (R): HA 4.176 4.176 4.469 -0.293 RESID 18 (R): H 8.261 8.261 8.177 0.084 RESID 19 (L): HA 4.139 4.139 4.342 -0.203 RESID 19 (L): H 8.696 8.696 8.903 -0.207 RESID 20 (K): HA 4.960 4.960 4.474 0.486 RESID 20 (K): H 7.487 7.487 7.528 -0.041 RESID 21 (C): HA 3.933 3.933 5.214 -1.281 RESID 21 (C): H 9.615 9.615 8.923 0.692 RESID 22 (F): HA 4.011 4.011 4.554 -0.543 RESID 22 (F): H 9.007 9.007 9.009 -0.002 RESID 23 (R): HA 4.071 4.071 4.186 -0.115 RESID 23 (R): H 8.787 8.787 8.147 0.640 RESID 24 (C): HA 4.745 4.745 4.898 -0.153 RESID 24 (C): H 8.257 8.257 8.323 -0.066 RESID 25 (G): H 7.512 7.512 8.233 -0.721 RESID 26 (A): HA 4.091 4.091 4.432 -0.341 RESID 26 (A): H 8.702 8.702 7.365 1.337 RESID 27 (D): HA 4.401 4.401 4.557 -0.156 RESID 27 (D): H 8.457 8.457 8.733 -0.276 RESID 28 (K): HA 2.481 2.481 3.735 -1.254 RESID 28 (K): H 7.308 7.308 8.466 -1.158 RESID 29 (F): HA 4.298 4.298 4.548 -0.250 RESID 29 (F): H 7.708 7.708 7.796 -0.088 N HA C CA CB H RESID 3 (E): ----- 0.282 ----- ----- ----- -0.036 RESID 4 (D): ----- -1.073 ----- ----- ----- 0.097 RESID 5 (W): ----- -0.243 ----- ----- ----- -0.274 RESID 6 (L): ----- -0.355 ----- ----- ----- 0.187 RESID 7 (C): ----- -0.114 ----- ----- ----- -0.140 RESID 8 (N): ----- -0.347 ----- ----- ----- 0.113 RESID 9 (K): ----- -0.274 ----- ----- ----- 0.949 RESID 10 (C): ----- -0.775 ----- ----- ----- 0.255 RESID 11 (C): ----- -0.265 ----- ----- ----- -0.404 RESID 12 (L): ----- -0.359 ----- ----- ----- 0.273 RESID 13 (N): ----- -0.161 ----- ----- ----- -0.183 RESID 14 (N): ----- -0.466 ----- ----- ----- 0.897 RESID 15 (F): ----- -0.295 ----- ----- ----- -1.182 RESID 16 (R): ----- -0.429 ----- ----- ----- -0.618 RESID 17 (K): ----- -0.189 ----- ----- ----- -2.368 RESID 18 (R): ----- -0.293 ----- ----- ----- 0.084 RESID 19 (L): ----- -0.203 ----- ----- ----- -0.207 RESID 20 (K): ----- 0.486 ----- ----- ----- -0.041 RESID 21 (C): ----- -1.281 ----- ----- ----- 0.692 RESID 22 (F): ----- -0.543 ----- ----- ----- -0.002 RESID 23 (R): ----- -0.115 ----- ----- ----- 0.640 RESID 24 (C): ----- -0.153 ----- ----- ----- -0.066 RESID 25 (G): ----- ----- ----- ----- ----- -0.721 RESID 26 (A): ----- -0.341 ----- ----- ----- 1.337 RESID 27 (D): ----- -0.156 ----- ----- ----- -0.276 RESID 28 (K): ----- -1.254 ----- ----- ----- -1.158 RESID 29 (F): ----- -0.250 ----- ----- ----- -0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 29 Average Difference: 0.299 +/- 0.407 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: 0.719 ppm Count: 28 Average Difference: 0.097 +/- 0.726 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.573 -0.015 RESID 2 (F): H 8.336 8.336 8.112 0.224 RESID 3 (E): HA 4.282 4.282 4.448 -0.166 RESID 3 (E): H 8.032 8.032 7.684 0.348 RESID 4 (D): HA 4.432 4.432 5.270 -0.838 RESID 4 (D): H 8.089 8.089 7.901 0.188 RESID 5 (W): HA 4.865 4.865 5.063 -0.198 RESID 5 (W): H 8.350 8.350 8.522 -0.172 RESID 6 (L): HA 4.381 4.381 4.693 -0.312 RESID 6 (L): H 8.634 8.634 8.571 0.063 RESID 7 (C): HA 4.487 4.487 4.671 -0.184 RESID 7 (C): H 8.442 8.442 8.299 0.143 RESID 8 (N): HA 4.375 4.375 4.639 -0.264 RESID 8 (N): H 8.949 8.949 8.820 0.129 RESID 9 (K): HA 4.241 4.241 4.430 -0.189 RESID 9 (K): H 9.070 9.070 8.084 0.986 RESID 10 (C): HA 4.070 4.070 4.997 -0.927 RESID 10 (C): H 8.811 8.811 8.144 0.667 RESID 11 (C): HA 3.975 3.975 4.197 -0.222 RESID 11 (C): H 7.612 7.612 7.976 -0.364 RESID 12 (L): HA 3.978 3.978 4.380 -0.402 RESID 12 (L): H 7.611 7.611 7.379 0.232 RESID 13 (N): HA 4.538 4.538 4.620 -0.082 RESID 13 (N): H 8.373 8.373 8.671 -0.298 RESID 14 (N): HA 4.195 4.195 4.761 -0.566 RESID 14 (N): H 9.053 9.053 8.240 0.813 RESID 15 (F): HA 4.333 4.333 4.389 -0.056 RESID 15 (F): H 7.646 7.646 8.710 -1.064 RESID 16 (R): HA 3.976 3.976 4.556 -0.580 RESID 16 (R): H 8.165 8.165 8.447 -0.282 RESID 17 (K): HA 4.008 4.008 4.387 -0.379 RESID 17 (K): H 5.940 5.940 8.739 -2.799 RESID 18 (R): HA 4.176 4.176 4.264 -0.088 RESID 18 (R): H 8.261 8.261 8.260 0.001 RESID 19 (L): HA 4.139 4.139 4.091 0.048 RESID 19 (L): H 8.696 8.696 8.480 0.216 RESID 20 (K): HA 4.960 4.960 4.553 0.407 RESID 20 (K): H 7.487 7.487 7.579 -0.092 RESID 21 (C): HA 3.933 3.933 4.630 -0.697 RESID 21 (C): H 9.615 9.615 8.818 0.797 RESID 22 (F): HA 4.011 4.011 4.462 -0.451 RESID 22 (F): H 9.007 9.007 8.704 0.303 RESID 23 (R): HA 4.071 4.071 4.143 -0.072 RESID 23 (R): H 8.787 8.787 8.162 0.625 RESID 24 (C): HA 4.745 4.745 4.820 -0.075 RESID 24 (C): H 8.257 8.257 8.039 0.218 RESID 25 (G): H 7.512 7.512 8.238 -0.726 RESID 26 (A): HA 4.091 4.091 4.493 -0.402 RESID 26 (A): H 8.702 8.702 7.243 1.459 RESID 27 (D): HA 4.401 4.401 4.523 -0.122 RESID 27 (D): H 8.457 8.457 8.758 -0.300 RESID 28 (K): HA 2.481 2.481 4.026 -1.545 RESID 28 (K): H 7.308 7.308 8.541 -1.233 RESID 29 (F): HA 4.298 4.298 4.591 -0.293 RESID 29 (F): H 7.708 7.708 7.883 -0.175 N HA C CA CB H RESID 3 (E): ----- -0.166 ----- ----- ----- 0.348 RESID 4 (D): ----- -0.838 ----- ----- ----- 0.188 RESID 5 (W): ----- -0.198 ----- ----- ----- -0.172 RESID 6 (L): ----- -0.312 ----- ----- ----- 0.063 RESID 7 (C): ----- -0.184 ----- ----- ----- 0.143 RESID 8 (N): ----- -0.264 ----- ----- ----- 0.129 RESID 9 (K): ----- -0.189 ----- ----- ----- 0.986 RESID 10 (C): ----- -0.927 ----- ----- ----- 0.667 RESID 11 (C): ----- -0.222 ----- ----- ----- -0.364 RESID 12 (L): ----- -0.402 ----- ----- ----- 0.232 RESID 13 (N): ----- -0.082 ----- ----- ----- -0.298 RESID 14 (N): ----- -0.566 ----- ----- ----- 0.813 RESID 15 (F): ----- -0.056 ----- ----- ----- -1.064 RESID 16 (R): ----- -0.580 ----- ----- ----- -0.282 RESID 17 (K): ----- -0.379 ----- ----- ----- -2.799 RESID 18 (R): ----- -0.088 ----- ----- ----- 0.001 RESID 19 (L): ----- 0.048 ----- ----- ----- 0.216 RESID 20 (K): ----- 0.407 ----- ----- ----- -0.092 RESID 21 (C): ----- -0.697 ----- ----- ----- 0.797 RESID 22 (F): ----- -0.451 ----- ----- ----- 0.303 RESID 23 (R): ----- -0.072 ----- ----- ----- 0.625 RESID 24 (C): ----- -0.075 ----- ----- ----- 0.218 RESID 25 (G): ----- ----- ----- ----- ----- -0.726 RESID 26 (A): ----- -0.402 ----- ----- ----- 1.459 RESID 27 (D): ----- -0.122 ----- ----- ----- -0.300 RESID 28 (K): ----- -1.545 ----- ----- ----- -1.233 RESID 29 (F): ----- -0.293 ----- ----- ----- -0.175 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 29 Average Difference: 0.284 +/- 0.388 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: 0.784 ppm Count: 28 Average Difference: 0.003 +/- 0.798 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.577 -0.019 RESID 2 (F): H 8.336 8.336 8.766 -0.430 RESID 3 (E): HA 4.282 4.282 4.344 -0.062 RESID 3 (E): H 8.032 8.032 7.542 0.490 RESID 4 (D): HA 4.432 4.432 5.312 -0.880 RESID 4 (D): H 8.089 8.089 7.894 0.195 RESID 5 (W): HA 4.865 4.865 5.106 -0.241 RESID 5 (W): H 8.350 8.350 8.318 0.032 RESID 6 (L): HA 4.381 4.381 4.640 -0.259 RESID 6 (L): H 8.634 8.634 8.610 0.024 RESID 7 (C): HA 4.487 4.487 4.602 -0.115 RESID 7 (C): H 8.442 8.442 8.487 -0.045 RESID 8 (N): HA 4.375 4.375 4.695 -0.320 RESID 8 (N): H 8.949 8.949 8.626 0.323 RESID 9 (K): HA 4.241 4.241 4.490 -0.249 RESID 9 (K): H 9.070 9.070 8.087 0.983 RESID 10 (C): HA 4.070 4.070 5.001 -0.931 RESID 10 (C): H 8.811 8.811 8.499 0.312 RESID 11 (C): HA 3.975 3.975 4.182 -0.207 RESID 11 (C): H 7.612 7.612 8.066 -0.454 RESID 12 (L): HA 3.978 3.978 4.410 -0.432 RESID 12 (L): H 7.611 7.611 7.301 0.310 RESID 13 (N): HA 4.538 4.538 4.663 -0.125 RESID 13 (N): H 8.373 8.373 8.708 -0.335 RESID 14 (N): HA 4.195 4.195 4.665 -0.470 RESID 14 (N): H 9.053 9.053 8.281 0.772 RESID 15 (F): HA 4.333 4.333 4.326 0.007 RESID 15 (F): H 7.646 7.646 8.866 -1.220 RESID 16 (R): HA 3.976 3.976 4.506 -0.530 RESID 16 (R): H 8.165 8.165 8.589 -0.424 RESID 17 (K): HA 4.008 4.008 4.282 -0.274 RESID 17 (K): H 5.940 5.940 8.373 -2.433 RESID 18 (R): HA 4.176 4.176 4.551 -0.375 RESID 18 (R): H 8.261 8.261 7.791 0.470 RESID 19 (L): HA 4.139 4.139 4.504 -0.365 RESID 19 (L): H 8.696 8.696 8.868 -0.172 RESID 20 (K): HA 4.960 4.960 4.558 0.402 RESID 20 (K): H 7.487 7.487 7.650 -0.163 RESID 21 (C): HA 3.933 3.933 4.682 -0.749 RESID 21 (C): H 9.615 9.615 9.060 0.555 RESID 22 (F): HA 4.011 4.011 4.485 -0.474 RESID 22 (F): H 9.007 9.007 8.925 0.082 RESID 23 (R): HA 4.071 4.071 4.145 -0.074 RESID 23 (R): H 8.787 8.787 8.184 0.603 RESID 24 (C): HA 4.745 4.745 4.845 -0.100 RESID 24 (C): H 8.257 8.257 8.042 0.215 RESID 25 (G): H 7.512 7.512 8.231 -0.719 RESID 26 (A): HA 4.091 4.091 4.443 -0.352 RESID 26 (A): H 8.702 8.702 7.382 1.320 RESID 27 (D): HA 4.401 4.401 4.605 -0.204 RESID 27 (D): H 8.457 8.457 8.691 -0.234 RESID 28 (K): HA 2.481 2.481 3.857 -1.376 RESID 28 (K): H 7.308 7.308 8.658 -1.350 RESID 29 (F): HA 4.298 4.298 4.554 -0.256 RESID 29 (F): H 7.708 7.708 8.057 -0.349 N HA C CA CB H RESID 3 (E): ----- -0.062 ----- ----- ----- 0.490 RESID 4 (D): ----- -0.880 ----- ----- ----- 0.195 RESID 5 (W): ----- -0.241 ----- ----- ----- 0.032 RESID 6 (L): ----- -0.259 ----- ----- ----- 0.024 RESID 7 (C): ----- -0.115 ----- ----- ----- -0.045 RESID 8 (N): ----- -0.320 ----- ----- ----- 0.323 RESID 9 (K): ----- -0.249 ----- ----- ----- 0.983 RESID 10 (C): ----- -0.931 ----- ----- ----- 0.312 RESID 11 (C): ----- -0.207 ----- ----- ----- -0.454 RESID 12 (L): ----- -0.432 ----- ----- ----- 0.310 RESID 13 (N): ----- -0.125 ----- ----- ----- -0.335 RESID 14 (N): ----- -0.470 ----- ----- ----- 0.772 RESID 15 (F): ----- 0.007 ----- ----- ----- -1.220 RESID 16 (R): ----- -0.530 ----- ----- ----- -0.424 RESID 17 (K): ----- -0.274 ----- ----- ----- -2.433 RESID 18 (R): ----- -0.375 ----- ----- ----- 0.470 RESID 19 (L): ----- -0.365 ----- ----- ----- -0.172 RESID 20 (K): ----- 0.402 ----- ----- ----- -0.163 RESID 21 (C): ----- -0.749 ----- ----- ----- 0.555 RESID 22 (F): ----- -0.474 ----- ----- ----- 0.082 RESID 23 (R): ----- -0.074 ----- ----- ----- 0.603 RESID 24 (C): ----- -0.100 ----- ----- ----- 0.215 RESID 25 (G): ----- ----- ----- ----- ----- -0.719 RESID 26 (A): ----- -0.352 ----- ----- ----- 1.320 RESID 27 (D): ----- -0.204 ----- ----- ----- -0.234 RESID 28 (K): ----- -1.376 ----- ----- ----- -1.350 RESID 29 (F): ----- -0.256 ----- ----- ----- -0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 29 Average Difference: 0.297 +/- 0.365 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: 0.744 ppm Count: 28 Average Difference: 0.059 +/- 0.755 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.503 0.055 RESID 2 (F): H 8.336 8.336 8.845 -0.509 RESID 3 (E): HA 4.282 4.282 4.560 -0.278 RESID 3 (E): H 8.032 8.032 7.647 0.385 RESID 4 (D): HA 4.432 4.432 5.459 -1.027 RESID 4 (D): H 8.089 8.089 8.073 0.016 RESID 5 (W): HA 4.865 4.865 4.996 -0.131 RESID 5 (W): H 8.350 8.350 8.270 0.080 RESID 6 (L): HA 4.381 4.381 4.601 -0.220 RESID 6 (L): H 8.634 8.634 8.564 0.070 RESID 7 (C): HA 4.487 4.487 4.679 -0.192 RESID 7 (C): H 8.442 8.442 8.795 -0.353 RESID 8 (N): HA 4.375 4.375 4.752 -0.377 RESID 8 (N): H 8.949 8.949 9.086 -0.137 RESID 9 (K): HA 4.241 4.241 4.549 -0.308 RESID 9 (K): H 9.070 9.070 8.148 0.922 RESID 10 (C): HA 4.070 4.070 4.964 -0.894 RESID 10 (C): H 8.811 8.811 8.623 0.188 RESID 11 (C): HA 3.975 3.975 4.210 -0.235 RESID 11 (C): H 7.612 7.612 8.137 -0.525 RESID 12 (L): HA 3.978 3.978 4.452 -0.474 RESID 12 (L): H 7.611 7.611 7.315 0.296 RESID 13 (N): HA 4.538 4.538 4.758 -0.220 RESID 13 (N): H 8.373 8.373 8.619 -0.246 RESID 14 (N): HA 4.195 4.195 4.685 -0.490 RESID 14 (N): H 9.053 9.053 8.274 0.779 RESID 15 (F): HA 4.333 4.333 4.506 -0.173 RESID 15 (F): H 7.646 7.646 8.802 -1.156 RESID 16 (R): HA 3.976 3.976 4.443 -0.467 RESID 16 (R): H 8.165 8.165 8.782 -0.617 RESID 17 (K): HA 4.008 4.008 4.204 -0.196 RESID 17 (K): H 5.940 5.940 8.258 -2.318 RESID 18 (R): HA 4.176 4.176 4.332 -0.156 RESID 18 (R): H 8.261 8.261 8.071 0.190 RESID 19 (L): HA 4.139 4.139 4.328 -0.189 RESID 19 (L): H 8.696 8.696 8.909 -0.213 RESID 20 (K): HA 4.960 4.960 4.700 0.260 RESID 20 (K): H 7.487 7.487 7.515 -0.028 RESID 21 (C): HA 3.933 3.933 4.870 -0.937 RESID 21 (C): H 9.615 9.615 8.806 0.809 RESID 22 (F): HA 4.011 4.011 4.635 -0.624 RESID 22 (F): H 9.007 9.007 8.944 0.063 RESID 23 (R): HA 4.071 4.071 4.438 -0.367 RESID 23 (R): H 8.787 8.787 7.956 0.831 RESID 24 (C): HA 4.745 4.745 5.046 -0.301 RESID 24 (C): H 8.257 8.257 8.162 0.095 RESID 25 (G): H 7.512 7.512 8.153 -0.641 RESID 26 (A): HA 4.091 4.091 4.252 -0.161 RESID 26 (A): H 8.702 8.702 7.471 1.231 RESID 27 (D): HA 4.401 4.401 4.769 -0.368 RESID 27 (D): H 8.457 8.457 8.670 -0.213 RESID 28 (K): HA 2.481 2.481 3.872 -1.391 RESID 28 (K): H 7.308 7.308 8.244 -0.936 RESID 29 (F): HA 4.298 4.298 4.618 -0.320 RESID 29 (F): H 7.708 7.708 7.750 -0.042 N HA C CA CB H RESID 3 (E): ----- -0.278 ----- ----- ----- 0.385 RESID 4 (D): ----- -1.027 ----- ----- ----- 0.016 RESID 5 (W): ----- -0.131 ----- ----- ----- 0.080 RESID 6 (L): ----- -0.220 ----- ----- ----- 0.070 RESID 7 (C): ----- -0.192 ----- ----- ----- -0.353 RESID 8 (N): ----- -0.377 ----- ----- ----- -0.137 RESID 9 (K): ----- -0.308 ----- ----- ----- 0.922 RESID 10 (C): ----- -0.894 ----- ----- ----- 0.188 RESID 11 (C): ----- -0.235 ----- ----- ----- -0.525 RESID 12 (L): ----- -0.474 ----- ----- ----- 0.296 RESID 13 (N): ----- -0.220 ----- ----- ----- -0.246 RESID 14 (N): ----- -0.490 ----- ----- ----- 0.779 RESID 15 (F): ----- -0.173 ----- ----- ----- -1.156 RESID 16 (R): ----- -0.467 ----- ----- ----- -0.617 RESID 17 (K): ----- -0.196 ----- ----- ----- -2.318 RESID 18 (R): ----- -0.156 ----- ----- ----- 0.190 RESID 19 (L): ----- -0.189 ----- ----- ----- -0.213 RESID 20 (K): ----- 0.260 ----- ----- ----- -0.028 RESID 21 (C): ----- -0.937 ----- ----- ----- 0.809 RESID 22 (F): ----- -0.624 ----- ----- ----- 0.063 RESID 23 (R): ----- -0.367 ----- ----- ----- 0.831 RESID 24 (C): ----- -0.301 ----- ----- ----- 0.095 RESID 25 (G): ----- ----- ----- ----- ----- -0.641 RESID 26 (A): ----- -0.161 ----- ----- ----- 1.231 RESID 27 (D): ----- -0.368 ----- ----- ----- -0.213 RESID 28 (K): ----- -1.391 ----- ----- ----- -0.936 RESID 29 (F): ----- -0.320 ----- ----- ----- -0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 29 Average Difference: 0.340 +/- 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: 0.703 ppm Count: 28 Average Difference: 0.071 +/- 0.713 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.476 0.082 RESID 2 (F): H 8.336 8.336 9.071 -0.735 RESID 3 (E): HA 4.282 4.282 4.045 0.236 RESID 3 (E): H 8.032 8.032 8.140 -0.108 RESID 4 (D): HA 4.432 4.432 5.414 -0.982 RESID 4 (D): H 8.089 8.089 7.964 0.125 RESID 5 (W): HA 4.865 4.865 5.101 -0.236 RESID 5 (W): H 8.350 8.350 8.506 -0.156 RESID 6 (L): HA 4.381 4.381 5.180 -0.799 RESID 6 (L): H 8.634 8.634 8.546 0.088 RESID 7 (C): HA 4.487 4.487 4.852 -0.365 RESID 7 (C): H 8.442 8.442 8.908 -0.466 RESID 8 (N): HA 4.375 4.375 4.682 -0.307 RESID 8 (N): H 8.949 8.949 9.047 -0.098 RESID 9 (K): HA 4.241 4.241 4.485 -0.244 RESID 9 (K): H 9.070 9.070 8.090 0.980 RESID 10 (C): HA 4.070 4.070 4.846 -0.776 RESID 10 (C): H 8.811 8.811 8.626 0.185 RESID 11 (C): HA 3.975 3.975 4.227 -0.252 RESID 11 (C): H 7.612 7.612 8.005 -0.394 RESID 12 (L): HA 3.978 3.978 4.332 -0.354 RESID 12 (L): H 7.611 7.611 7.419 0.192 RESID 13 (N): HA 4.538 4.538 4.920 -0.382 RESID 13 (N): H 8.373 8.373 8.591 -0.218 RESID 14 (N): HA 4.195 4.195 4.750 -0.555 RESID 14 (N): H 9.053 9.053 8.231 0.822 RESID 15 (F): HA 4.333 4.333 4.619 -0.286 RESID 15 (F): H 7.646 7.646 8.865 -1.219 RESID 16 (R): HA 3.976 3.976 4.414 -0.438 RESID 16 (R): H 8.165 8.165 8.490 -0.325 RESID 17 (K): HA 4.008 4.008 4.272 -0.264 RESID 17 (K): H 5.940 5.940 8.414 -2.474 RESID 18 (R): HA 4.176 4.176 4.282 -0.106 RESID 18 (R): H 8.261 8.261 7.731 0.530 RESID 19 (L): HA 4.139 4.139 4.689 -0.550 RESID 19 (L): H 8.696 8.696 8.461 0.235 RESID 20 (K): HA 4.960 4.960 4.539 0.421 RESID 20 (K): H 7.487 7.487 7.678 -0.191 RESID 21 (C): HA 3.933 3.933 4.951 -1.018 RESID 21 (C): H 9.615 9.615 8.742 0.873 RESID 22 (F): HA 4.011 4.011 4.456 -0.445 RESID 22 (F): H 9.007 9.007 8.879 0.128 RESID 23 (R): HA 4.071 4.071 4.224 -0.153 RESID 23 (R): H 8.787 8.787 8.099 0.688 RESID 24 (C): HA 4.745 4.745 4.863 -0.118 RESID 24 (C): H 8.257 8.257 8.391 -0.134 RESID 25 (G): H 7.512 7.512 8.227 -0.715 RESID 26 (A): HA 4.091 4.091 4.299 -0.208 RESID 26 (A): H 8.702 8.702 7.403 1.299 RESID 27 (D): HA 4.401 4.401 4.650 -0.249 RESID 27 (D): H 8.457 8.457 8.633 -0.176 RESID 28 (K): HA 2.481 2.481 3.906 -1.425 RESID 28 (K): H 7.308 7.308 8.524 -1.216 RESID 29 (F): HA 4.298 4.298 4.590 -0.292 RESID 29 (F): H 7.708 7.708 7.984 -0.276 N HA C CA CB H RESID 3 (E): ----- 0.236 ----- ----- ----- -0.108 RESID 4 (D): ----- -0.982 ----- ----- ----- 0.125 RESID 5 (W): ----- -0.236 ----- ----- ----- -0.156 RESID 6 (L): ----- -0.799 ----- ----- ----- 0.088 RESID 7 (C): ----- -0.365 ----- ----- ----- -0.466 RESID 8 (N): ----- -0.307 ----- ----- ----- -0.098 RESID 9 (K): ----- -0.244 ----- ----- ----- 0.980 RESID 10 (C): ----- -0.776 ----- ----- ----- 0.185 RESID 11 (C): ----- -0.252 ----- ----- ----- -0.394 RESID 12 (L): ----- -0.354 ----- ----- ----- 0.192 RESID 13 (N): ----- -0.382 ----- ----- ----- -0.218 RESID 14 (N): ----- -0.555 ----- ----- ----- 0.822 RESID 15 (F): ----- -0.286 ----- ----- ----- -1.219 RESID 16 (R): ----- -0.438 ----- ----- ----- -0.325 RESID 17 (K): ----- -0.264 ----- ----- ----- -2.474 RESID 18 (R): ----- -0.106 ----- ----- ----- 0.530 RESID 19 (L): ----- -0.550 ----- ----- ----- 0.235 RESID 20 (K): ----- 0.421 ----- ----- ----- -0.191 RESID 21 (C): ----- -1.018 ----- ----- ----- 0.873 RESID 22 (F): ----- -0.445 ----- ----- ----- 0.128 RESID 23 (R): ----- -0.153 ----- ----- ----- 0.688 RESID 24 (C): ----- -0.118 ----- ----- ----- -0.134 RESID 25 (G): ----- ----- ----- ----- ----- -0.715 RESID 26 (A): ----- -0.208 ----- ----- ----- 1.299 RESID 27 (D): ----- -0.249 ----- ----- ----- -0.176 RESID 28 (K): ----- -1.425 ----- ----- ----- -1.216 RESID 29 (F): ----- -0.292 ----- ----- ----- -0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.516 ppm Count: 29 Average Difference: 0.333 +/- 0.401 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: 0.753 ppm Count: 28 Average Difference: 0.098 +/- 0.760 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.444 0.114 RESID 2 (F): H 8.336 8.336 8.407 -0.071 RESID 3 (E): HA 4.282 4.282 3.969 0.313 RESID 3 (E): H 8.032 8.032 8.284 -0.252 RESID 4 (D): HA 4.432 4.432 5.373 -0.941 RESID 4 (D): H 8.089 8.089 7.900 0.189 RESID 5 (W): HA 4.865 4.865 5.087 -0.222 RESID 5 (W): H 8.350 8.350 8.259 0.091 RESID 6 (L): HA 4.381 4.381 4.799 -0.418 RESID 6 (L): H 8.634 8.634 8.487 0.147 RESID 7 (C): HA 4.487 4.487 4.745 -0.258 RESID 7 (C): H 8.442 8.442 8.774 -0.332 RESID 8 (N): HA 4.375 4.375 4.736 -0.361 RESID 8 (N): H 8.949 8.949 9.028 -0.079 RESID 9 (K): HA 4.241 4.241 4.523 -0.282 RESID 9 (K): H 9.070 9.070 8.183 0.887 RESID 10 (C): HA 4.070 4.070 4.971 -0.901 RESID 10 (C): H 8.811 8.811 8.271 0.540 RESID 11 (C): HA 3.975 3.975 4.225 -0.250 RESID 11 (C): H 7.612 7.612 8.050 -0.438 RESID 12 (L): HA 3.978 3.978 4.440 -0.462 RESID 12 (L): H 7.611 7.611 7.319 0.292 RESID 13 (N): HA 4.538 4.538 4.748 -0.210 RESID 13 (N): H 8.373 8.373 8.605 -0.232 RESID 14 (N): HA 4.195 4.195 4.755 -0.560 RESID 14 (N): H 9.053 9.053 8.272 0.781 RESID 15 (F): HA 4.333 4.333 4.404 -0.071 RESID 15 (F): H 7.646 7.646 8.823 -1.177 RESID 16 (R): HA 3.976 3.976 4.496 -0.520 RESID 16 (R): H 8.165 8.165 8.604 -0.439 RESID 17 (K): HA 4.008 4.008 4.350 -0.342 RESID 17 (K): H 5.940 5.940 8.318 -2.378 RESID 18 (R): HA 4.176 4.176 4.451 -0.275 RESID 18 (R): H 8.261 8.261 7.968 0.293 RESID 19 (L): HA 4.139 4.139 4.305 -0.166 RESID 19 (L): H 8.696 8.696 8.800 -0.104 RESID 20 (K): HA 4.960 4.960 4.627 0.333 RESID 20 (K): H 7.487 7.487 7.678 -0.191 RESID 21 (C): HA 3.933 3.933 4.582 -0.649 RESID 21 (C): H 9.615 9.615 8.848 0.767 RESID 22 (F): HA 4.011 4.011 4.441 -0.430 RESID 22 (F): H 9.007 9.007 9.309 -0.302 RESID 23 (R): HA 4.071 4.071 4.402 -0.331 RESID 23 (R): H 8.787 8.787 7.965 0.822 RESID 24 (C): HA 4.745 4.745 4.890 -0.145 RESID 24 (C): H 8.257 8.257 8.141 0.116 RESID 25 (G): H 7.512 7.512 8.104 -0.592 RESID 26 (A): HA 4.091 4.091 4.294 -0.203 RESID 26 (A): H 8.702 8.702 7.435 1.267 RESID 27 (D): HA 4.401 4.401 4.613 -0.212 RESID 27 (D): H 8.457 8.457 8.751 -0.294 RESID 28 (K): HA 2.481 2.481 3.899 -1.418 RESID 28 (K): H 7.308 7.308 8.598 -1.290 RESID 29 (F): HA 4.298 4.298 4.690 -0.392 RESID 29 (F): H 7.708 7.708 7.794 -0.086 N HA C CA CB H RESID 3 (E): ----- 0.313 ----- ----- ----- -0.252 RESID 4 (D): ----- -0.941 ----- ----- ----- 0.189 RESID 5 (W): ----- -0.222 ----- ----- ----- 0.091 RESID 6 (L): ----- -0.418 ----- ----- ----- 0.147 RESID 7 (C): ----- -0.258 ----- ----- ----- -0.332 RESID 8 (N): ----- -0.361 ----- ----- ----- -0.079 RESID 9 (K): ----- -0.282 ----- ----- ----- 0.887 RESID 10 (C): ----- -0.901 ----- ----- ----- 0.540 RESID 11 (C): ----- -0.250 ----- ----- ----- -0.438 RESID 12 (L): ----- -0.462 ----- ----- ----- 0.292 RESID 13 (N): ----- -0.210 ----- ----- ----- -0.232 RESID 14 (N): ----- -0.560 ----- ----- ----- 0.781 RESID 15 (F): ----- -0.071 ----- ----- ----- -1.177 RESID 16 (R): ----- -0.520 ----- ----- ----- -0.439 RESID 17 (K): ----- -0.342 ----- ----- ----- -2.378 RESID 18 (R): ----- -0.275 ----- ----- ----- 0.293 RESID 19 (L): ----- -0.166 ----- ----- ----- -0.104 RESID 20 (K): ----- 0.333 ----- ----- ----- -0.191 RESID 21 (C): ----- -0.649 ----- ----- ----- 0.767 RESID 22 (F): ----- -0.430 ----- ----- ----- -0.302 RESID 23 (R): ----- -0.331 ----- ----- ----- 0.822 RESID 24 (C): ----- -0.145 ----- ----- ----- 0.116 RESID 25 (G): ----- ----- ----- ----- ----- -0.592 RESID 26 (A): ----- -0.203 ----- ----- ----- 1.267 RESID 27 (D): ----- -0.212 ----- ----- ----- -0.294 RESID 28 (K): ----- -1.418 ----- ----- ----- -1.290 RESID 29 (F): ----- -0.392 ----- ----- ----- -0.086 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 29 Average Difference: 0.304 +/- 0.378 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: 0.725 ppm Count: 28 Average Difference: 0.074 +/- 0.734 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.442 0.116 RESID 2 (F): H 8.336 8.336 8.412 -0.076 RESID 3 (E): HA 4.282 4.282 3.900 0.382 RESID 3 (E): H 8.032 8.032 8.218 -0.186 RESID 4 (D): HA 4.432 4.432 5.295 -0.863 RESID 4 (D): H 8.089 8.089 7.826 0.263 RESID 5 (W): HA 4.865 4.865 5.070 -0.205 RESID 5 (W): H 8.350 8.350 8.444 -0.094 RESID 6 (L): HA 4.381 4.381 4.747 -0.366 RESID 6 (L): H 8.634 8.634 8.440 0.194 RESID 7 (C): HA 4.487 4.487 4.716 -0.229 RESID 7 (C): H 8.442 8.442 8.642 -0.200 RESID 8 (N): HA 4.375 4.375 4.802 -0.427 RESID 8 (N): H 8.949 8.949 9.015 -0.066 RESID 9 (K): HA 4.241 4.241 4.522 -0.281 RESID 9 (K): H 9.070 9.070 8.198 0.872 RESID 10 (C): HA 4.070 4.070 4.830 -0.760 RESID 10 (C): H 8.811 8.811 8.290 0.521 RESID 11 (C): HA 3.975 3.975 4.184 -0.209 RESID 11 (C): H 7.612 7.612 8.080 -0.468 RESID 12 (L): HA 3.978 3.978 4.433 -0.455 RESID 12 (L): H 7.611 7.611 7.326 0.285 RESID 13 (N): HA 4.538 4.538 4.797 -0.259 RESID 13 (N): H 8.373 8.373 8.591 -0.218 RESID 14 (N): HA 4.195 4.195 4.637 -0.442 RESID 14 (N): H 9.053 9.053 8.199 0.854 RESID 15 (F): HA 4.333 4.333 4.150 0.183 RESID 15 (F): H 7.646 7.646 8.956 -1.310 RESID 16 (R): HA 3.976 3.976 4.422 -0.446 RESID 16 (R): H 8.165 8.165 8.917 -0.752 RESID 17 (K): HA 4.008 4.008 4.256 -0.248 RESID 17 (K): H 5.940 5.940 8.358 -2.418 RESID 18 (R): HA 4.176 4.176 4.283 -0.107 RESID 18 (R): H 8.261 8.261 7.714 0.547 RESID 19 (L): HA 4.139 4.139 4.603 -0.464 RESID 19 (L): H 8.696 8.696 8.466 0.230 RESID 20 (K): HA 4.960 4.960 4.667 0.293 RESID 20 (K): H 7.487 7.487 7.284 0.203 RESID 21 (C): HA 3.933 3.933 4.662 -0.729 RESID 21 (C): H 9.615 9.615 8.805 0.810 RESID 22 (F): HA 4.011 4.011 4.641 -0.630 RESID 22 (F): H 9.007 9.007 8.940 0.067 RESID 23 (R): HA 4.071 4.071 4.534 -0.463 RESID 23 (R): H 8.787 8.787 8.005 0.782 RESID 24 (C): HA 4.745 4.745 5.082 -0.337 RESID 24 (C): H 8.257 8.257 8.200 0.057 RESID 25 (G): H 7.512 7.512 8.127 -0.615 RESID 26 (A): HA 4.091 4.091 4.237 -0.146 RESID 26 (A): H 8.702 8.702 7.470 1.232 RESID 27 (D): HA 4.401 4.401 4.674 -0.273 RESID 27 (D): H 8.457 8.457 8.562 -0.105 RESID 28 (K): HA 2.481 2.481 3.791 -1.310 RESID 28 (K): H 7.308 7.308 8.154 -0.846 RESID 29 (F): HA 4.298 4.298 4.631 -0.333 RESID 29 (F): H 7.708 7.708 7.859 -0.151 N HA C CA CB H RESID 3 (E): ----- 0.382 ----- ----- ----- -0.186 RESID 4 (D): ----- -0.863 ----- ----- ----- 0.263 RESID 5 (W): ----- -0.205 ----- ----- ----- -0.094 RESID 6 (L): ----- -0.366 ----- ----- ----- 0.194 RESID 7 (C): ----- -0.229 ----- ----- ----- -0.200 RESID 8 (N): ----- -0.427 ----- ----- ----- -0.066 RESID 9 (K): ----- -0.281 ----- ----- ----- 0.872 RESID 10 (C): ----- -0.760 ----- ----- ----- 0.521 RESID 11 (C): ----- -0.209 ----- ----- ----- -0.468 RESID 12 (L): ----- -0.455 ----- ----- ----- 0.285 RESID 13 (N): ----- -0.259 ----- ----- ----- -0.218 RESID 14 (N): ----- -0.442 ----- ----- ----- 0.854 RESID 15 (F): ----- 0.183 ----- ----- ----- -1.310 RESID 16 (R): ----- -0.446 ----- ----- ----- -0.752 RESID 17 (K): ----- -0.248 ----- ----- ----- -2.418 RESID 18 (R): ----- -0.107 ----- ----- ----- 0.547 RESID 19 (L): ----- -0.464 ----- ----- ----- 0.230 RESID 20 (K): ----- 0.293 ----- ----- ----- 0.203 RESID 21 (C): ----- -0.729 ----- ----- ----- 0.810 RESID 22 (F): ----- -0.630 ----- ----- ----- 0.067 RESID 23 (R): ----- -0.463 ----- ----- ----- 0.782 RESID 24 (C): ----- -0.337 ----- ----- ----- 0.057 RESID 25 (G): ----- ----- ----- ----- ----- -0.615 RESID 26 (A): ----- -0.146 ----- ----- ----- 1.232 RESID 27 (D): ----- -0.273 ----- ----- ----- -0.105 RESID 28 (K): ----- -1.310 ----- ----- ----- -0.846 RESID 29 (F): ----- -0.333 ----- ----- ----- -0.151 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 29 Average Difference: 0.297 +/- 0.370 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: 0.726 ppm Count: 28 Average Difference: 0.021 +/- 0.739 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.654 -0.096 RESID 2 (F): H 8.336 8.336 9.137 -0.801 RESID 3 (E): HA 4.282 4.282 4.480 -0.198 RESID 3 (E): H 8.032 8.032 7.867 0.165 RESID 4 (D): HA 4.432 4.432 5.298 -0.866 RESID 4 (D): H 8.089 8.089 7.964 0.125 RESID 5 (W): HA 4.865 4.865 5.104 -0.239 RESID 5 (W): H 8.350 8.350 8.261 0.089 RESID 6 (L): HA 4.381 4.381 4.724 -0.343 RESID 6 (L): H 8.634 8.634 8.467 0.167 RESID 7 (C): HA 4.487 4.487 4.668 -0.181 RESID 7 (C): H 8.442 8.442 8.640 -0.198 RESID 8 (N): HA 4.375 4.375 4.763 -0.388 RESID 8 (N): H 8.949 8.949 9.101 -0.152 RESID 9 (K): HA 4.241 4.241 4.433 -0.192 RESID 9 (K): H 9.070 9.070 8.154 0.916 RESID 10 (C): HA 4.070 4.070 4.909 -0.839 RESID 10 (C): H 8.811 8.811 8.540 0.271 RESID 11 (C): HA 3.975 3.975 4.209 -0.234 RESID 11 (C): H 7.612 7.612 7.921 -0.309 RESID 12 (L): HA 3.978 3.978 4.355 -0.377 RESID 12 (L): H 7.611 7.611 7.391 0.220 RESID 13 (N): HA 4.538 4.538 4.771 -0.233 RESID 13 (N): H 8.373 8.373 8.638 -0.265 RESID 14 (N): HA 4.195 4.195 4.588 -0.393 RESID 14 (N): H 9.053 9.053 8.293 0.761 RESID 15 (F): HA 4.333 4.333 4.198 0.135 RESID 15 (F): H 7.646 7.646 8.870 -1.224 RESID 16 (R): HA 3.976 3.976 4.233 -0.257 RESID 16 (R): H 8.165 8.165 8.180 -0.015 RESID 17 (K): HA 4.008 4.008 4.120 -0.112 RESID 17 (K): H 5.940 5.940 7.512 -1.572 RESID 18 (R): HA 4.176 4.176 4.347 -0.171 RESID 18 (R): H 8.261 8.261 7.705 0.556 RESID 19 (L): HA 4.139 4.139 4.510 -0.371 RESID 19 (L): H 8.696 8.696 8.745 -0.049 RESID 20 (K): HA 4.960 4.960 4.655 0.305 RESID 20 (K): H 7.487 7.487 7.469 0.018 RESID 21 (C): HA 3.933 3.933 4.823 -0.890 RESID 21 (C): H 9.615 9.615 8.853 0.762 RESID 22 (F): HA 4.011 4.011 4.515 -0.504 RESID 22 (F): H 9.007 9.007 9.121 -0.114 RESID 23 (R): HA 4.071 4.071 4.310 -0.239 RESID 23 (R): H 8.787 8.787 8.051 0.736 RESID 24 (C): HA 4.745 4.745 4.905 -0.161 RESID 24 (C): H 8.257 8.257 8.328 -0.071 RESID 25 (G): H 7.512 7.512 8.225 -0.713 RESID 26 (A): HA 4.091 4.091 4.323 -0.232 RESID 26 (A): H 8.702 8.702 7.441 1.261 RESID 27 (D): HA 4.401 4.401 4.587 -0.186 RESID 27 (D): H 8.457 8.457 8.485 -0.028 RESID 28 (K): HA 2.481 2.481 3.791 -1.310 RESID 28 (K): H 7.308 7.308 8.491 -1.183 RESID 29 (F): HA 4.298 4.298 4.579 -0.281 RESID 29 (F): H 7.708 7.708 7.526 0.182 N HA C CA CB H RESID 3 (E): ----- -0.198 ----- ----- ----- 0.165 RESID 4 (D): ----- -0.866 ----- ----- ----- 0.125 RESID 5 (W): ----- -0.239 ----- ----- ----- 0.089 RESID 6 (L): ----- -0.343 ----- ----- ----- 0.167 RESID 7 (C): ----- -0.181 ----- ----- ----- -0.198 RESID 8 (N): ----- -0.388 ----- ----- ----- -0.152 RESID 9 (K): ----- -0.192 ----- ----- ----- 0.916 RESID 10 (C): ----- -0.839 ----- ----- ----- 0.271 RESID 11 (C): ----- -0.234 ----- ----- ----- -0.309 RESID 12 (L): ----- -0.377 ----- ----- ----- 0.220 RESID 13 (N): ----- -0.233 ----- ----- ----- -0.265 RESID 14 (N): ----- -0.393 ----- ----- ----- 0.761 RESID 15 (F): ----- 0.135 ----- ----- ----- -1.224 RESID 16 (R): ----- -0.257 ----- ----- ----- -0.015 RESID 17 (K): ----- -0.112 ----- ----- ----- -1.572 RESID 18 (R): ----- -0.171 ----- ----- ----- 0.556 RESID 19 (L): ----- -0.371 ----- ----- ----- -0.049 RESID 20 (K): ----- 0.305 ----- ----- ----- 0.018 RESID 21 (C): ----- -0.890 ----- ----- ----- 0.762 RESID 22 (F): ----- -0.504 ----- ----- ----- -0.114 RESID 23 (R): ----- -0.239 ----- ----- ----- 0.736 RESID 24 (C): ----- -0.161 ----- ----- ----- -0.071 RESID 25 (G): ----- ----- ----- ----- ----- -0.713 RESID 26 (A): ----- -0.232 ----- ----- ----- 1.261 RESID 27 (D): ----- -0.186 ----- ----- ----- -0.028 RESID 28 (K): ----- -1.310 ----- ----- ----- -1.183 RESID 29 (F): ----- -0.281 ----- ----- ----- 0.182 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 29 Average Difference: 0.290 +/- 0.348 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: 0.639 ppm Count: 28 Average Difference: 0.017 +/- 0.651 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.422 0.136 RESID 2 (F): H 8.336 8.336 9.077 -0.741 RESID 3 (E): HA 4.282 4.282 3.922 0.360 RESID 3 (E): H 8.032 8.032 7.903 0.129 RESID 4 (D): HA 4.432 4.432 5.229 -0.797 RESID 4 (D): H 8.089 8.089 7.828 0.261 RESID 5 (W): HA 4.865 4.865 4.996 -0.131 RESID 5 (W): H 8.350 8.350 8.210 0.140 RESID 6 (L): HA 4.381 4.381 4.648 -0.267 RESID 6 (L): H 8.634 8.634 8.301 0.333 RESID 7 (C): HA 4.487 4.487 4.920 -0.433 RESID 7 (C): H 8.442 8.442 8.682 -0.240 RESID 8 (N): HA 4.375 4.375 4.768 -0.393 RESID 8 (N): H 8.949 8.949 9.063 -0.114 RESID 9 (K): HA 4.241 4.241 4.525 -0.284 RESID 9 (K): H 9.070 9.070 7.915 1.155 RESID 10 (C): HA 4.070 4.070 4.929 -0.859 RESID 10 (C): H 8.811 8.811 8.395 0.416 RESID 11 (C): HA 3.975 3.975 4.125 -0.150 RESID 11 (C): H 7.612 7.612 8.052 -0.440 RESID 12 (L): HA 3.978 3.978 4.488 -0.510 RESID 12 (L): H 7.611 7.611 7.317 0.294 RESID 13 (N): HA 4.538 4.538 4.935 -0.397 RESID 13 (N): H 8.373 8.373 8.622 -0.249 RESID 14 (N): HA 4.195 4.195 4.734 -0.539 RESID 14 (N): H 9.053 9.053 8.300 0.753 RESID 15 (F): HA 4.333 4.333 4.184 0.149 RESID 15 (F): H 7.646 7.646 8.900 -1.254 RESID 16 (R): HA 3.976 3.976 4.461 -0.485 RESID 16 (R): H 8.165 8.165 8.906 -0.741 RESID 17 (K): HA 4.008 4.008 4.303 -0.295 RESID 17 (K): H 5.940 5.940 8.364 -2.424 RESID 18 (R): HA 4.176 4.176 4.348 -0.172 RESID 18 (R): H 8.261 8.261 7.886 0.374 RESID 19 (L): HA 4.139 4.139 4.368 -0.229 RESID 19 (L): H 8.696 8.696 8.743 -0.047 RESID 20 (K): HA 4.960 4.960 4.527 0.433 RESID 20 (K): H 7.487 7.487 7.461 0.026 RESID 21 (C): HA 3.933 3.933 4.601 -0.668 RESID 21 (C): H 9.615 9.615 8.871 0.744 RESID 22 (F): HA 4.011 4.011 4.537 -0.526 RESID 22 (F): H 9.007 9.007 8.759 0.248 RESID 23 (R): HA 4.071 4.071 4.473 -0.402 RESID 23 (R): H 8.787 8.787 7.976 0.811 RESID 24 (C): HA 4.745 4.745 5.041 -0.296 RESID 24 (C): H 8.257 8.257 8.027 0.230 RESID 25 (G): H 7.512 7.512 8.142 -0.630 RESID 26 (A): HA 4.091 4.091 4.232 -0.141 RESID 26 (A): H 8.702 8.702 7.579 1.123 RESID 27 (D): HA 4.401 4.401 4.566 -0.165 RESID 27 (D): H 8.457 8.457 8.508 -0.051 RESID 28 (K): HA 2.481 2.481 3.704 -1.223 RESID 28 (K): H 7.308 7.308 8.491 -1.183 RESID 29 (F): HA 4.298 4.298 4.699 -0.401 RESID 29 (F): H 7.708 7.708 8.860 -1.152 N HA C CA CB H RESID 3 (E): ----- 0.360 ----- ----- ----- 0.129 RESID 4 (D): ----- -0.797 ----- ----- ----- 0.261 RESID 5 (W): ----- -0.131 ----- ----- ----- 0.140 RESID 6 (L): ----- -0.267 ----- ----- ----- 0.333 RESID 7 (C): ----- -0.433 ----- ----- ----- -0.240 RESID 8 (N): ----- -0.393 ----- ----- ----- -0.114 RESID 9 (K): ----- -0.284 ----- ----- ----- 1.155 RESID 10 (C): ----- -0.859 ----- ----- ----- 0.416 RESID 11 (C): ----- -0.150 ----- ----- ----- -0.440 RESID 12 (L): ----- -0.510 ----- ----- ----- 0.294 RESID 13 (N): ----- -0.397 ----- ----- ----- -0.249 RESID 14 (N): ----- -0.539 ----- ----- ----- 0.753 RESID 15 (F): ----- 0.149 ----- ----- ----- -1.254 RESID 16 (R): ----- -0.485 ----- ----- ----- -0.741 RESID 17 (K): ----- -0.295 ----- ----- ----- -2.424 RESID 18 (R): ----- -0.172 ----- ----- ----- 0.374 RESID 19 (L): ----- -0.229 ----- ----- ----- -0.047 RESID 20 (K): ----- 0.433 ----- ----- ----- 0.026 RESID 21 (C): ----- -0.668 ----- ----- ----- 0.744 RESID 22 (F): ----- -0.526 ----- ----- ----- 0.248 RESID 23 (R): ----- -0.402 ----- ----- ----- 0.811 RESID 24 (C): ----- -0.296 ----- ----- ----- 0.230 RESID 25 (G): ----- ----- ----- ----- ----- -0.630 RESID 26 (A): ----- -0.141 ----- ----- ----- 1.123 RESID 27 (D): ----- -0.165 ----- ----- ----- -0.051 RESID 28 (K): ----- -1.223 ----- ----- ----- -1.183 RESID 29 (F): ----- -0.401 ----- ----- ----- -1.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 29 Average Difference: 0.285 +/- 0.371 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: 0.782 ppm Count: 28 Average Difference: 0.080 +/- 0.792 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.534 0.024 RESID 2 (F): H 8.336 8.336 8.483 -0.147 RESID 3 (E): HA 4.282 4.282 4.032 0.250 RESID 3 (E): H 8.032 8.032 8.157 -0.125 RESID 4 (D): HA 4.432 4.432 5.410 -0.978 RESID 4 (D): H 8.089 8.089 7.901 0.188 RESID 5 (W): HA 4.865 4.865 5.005 -0.140 RESID 5 (W): H 8.350 8.350 8.259 0.091 RESID 6 (L): HA 4.381 4.381 4.687 -0.306 RESID 6 (L): H 8.634 8.634 8.385 0.249 RESID 7 (C): HA 4.487 4.487 4.568 -0.081 RESID 7 (C): H 8.442 8.442 8.593 -0.151 RESID 8 (N): HA 4.375 4.375 4.678 -0.303 RESID 8 (N): H 8.949 8.949 8.717 0.232 RESID 9 (K): HA 4.241 4.241 4.501 -0.260 RESID 9 (K): H 9.070 9.070 8.149 0.921 RESID 10 (C): HA 4.070 4.070 4.927 -0.857 RESID 10 (C): H 8.811 8.811 8.556 0.255 RESID 11 (C): HA 3.975 3.975 4.171 -0.196 RESID 11 (C): H 7.612 7.612 8.041 -0.429 RESID 12 (L): HA 3.978 3.978 4.329 -0.351 RESID 12 (L): H 7.611 7.611 7.321 0.290 RESID 13 (N): HA 4.538 4.538 4.805 -0.267 RESID 13 (N): H 8.373 8.373 8.535 -0.162 RESID 14 (N): HA 4.195 4.195 4.605 -0.410 RESID 14 (N): H 9.053 9.053 8.118 0.935 RESID 15 (F): HA 4.333 4.333 4.226 0.107 RESID 15 (F): H 7.646 7.646 8.919 -1.273 RESID 16 (R): HA 3.976 3.976 4.434 -0.458 RESID 16 (R): H 8.165 8.165 8.973 -0.808 RESID 17 (K): HA 4.008 4.008 4.206 -0.198 RESID 17 (K): H 5.940 5.940 8.381 -2.441 RESID 18 (R): HA 4.176 4.176 4.518 -0.342 RESID 18 (R): H 8.261 8.261 7.897 0.364 RESID 19 (L): HA 4.139 4.139 4.435 -0.296 RESID 19 (L): H 8.696 8.696 8.877 -0.181 RESID 20 (K): HA 4.960 4.960 4.525 0.435 RESID 20 (K): H 7.487 7.487 7.664 -0.177 RESID 21 (C): HA 3.933 3.933 4.801 -0.868 RESID 21 (C): H 9.615 9.615 9.134 0.481 RESID 22 (F): HA 4.011 4.011 4.472 -0.461 RESID 22 (F): H 9.007 9.007 9.132 -0.125 RESID 23 (R): HA 4.071 4.071 4.226 -0.155 RESID 23 (R): H 8.787 8.787 8.195 0.592 RESID 24 (C): HA 4.745 4.745 4.900 -0.155 RESID 24 (C): H 8.257 8.257 8.264 -0.007 RESID 25 (G): H 7.512 7.512 8.275 -0.763 RESID 26 (A): HA 4.091 4.091 4.442 -0.351 RESID 26 (A): H 8.702 8.702 7.360 1.342 RESID 27 (D): HA 4.401 4.401 4.577 -0.176 RESID 27 (D): H 8.457 8.457 8.701 -0.244 RESID 28 (K): HA 2.481 2.481 3.713 -1.232 RESID 28 (K): H 7.308 7.308 8.559 -1.251 RESID 29 (F): HA 4.298 4.298 4.577 -0.279 RESID 29 (F): H 7.708 7.708 7.919 -0.211 N HA C CA CB H RESID 3 (E): ----- 0.250 ----- ----- ----- -0.125 RESID 4 (D): ----- -0.978 ----- ----- ----- 0.188 RESID 5 (W): ----- -0.140 ----- ----- ----- 0.091 RESID 6 (L): ----- -0.306 ----- ----- ----- 0.249 RESID 7 (C): ----- -0.081 ----- ----- ----- -0.151 RESID 8 (N): ----- -0.303 ----- ----- ----- 0.232 RESID 9 (K): ----- -0.260 ----- ----- ----- 0.921 RESID 10 (C): ----- -0.857 ----- ----- ----- 0.255 RESID 11 (C): ----- -0.196 ----- ----- ----- -0.429 RESID 12 (L): ----- -0.351 ----- ----- ----- 0.290 RESID 13 (N): ----- -0.267 ----- ----- ----- -0.162 RESID 14 (N): ----- -0.410 ----- ----- ----- 0.935 RESID 15 (F): ----- 0.107 ----- ----- ----- -1.273 RESID 16 (R): ----- -0.458 ----- ----- ----- -0.808 RESID 17 (K): ----- -0.198 ----- ----- ----- -2.441 RESID 18 (R): ----- -0.342 ----- ----- ----- 0.364 RESID 19 (L): ----- -0.296 ----- ----- ----- -0.181 RESID 20 (K): ----- 0.435 ----- ----- ----- -0.177 RESID 21 (C): ----- -0.868 ----- ----- ----- 0.481 RESID 22 (F): ----- -0.461 ----- ----- ----- -0.125 RESID 23 (R): ----- -0.155 ----- ----- ----- 0.592 RESID 24 (C): ----- -0.155 ----- ----- ----- -0.007 RESID 25 (G): ----- ----- ----- ----- ----- -0.763 RESID 26 (A): ----- -0.351 ----- ----- ----- 1.342 RESID 27 (D): ----- -0.176 ----- ----- ----- -0.244 RESID 28 (K): ----- -1.232 ----- ----- ----- -1.251 RESID 29 (F): ----- -0.279 ----- ----- ----- -0.211 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 29 Average Difference: 0.269 +/- 0.375 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: 0.741 ppm Count: 28 Average Difference: 0.091 +/- 0.749 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.379 0.179 RESID 2 (F): H 8.336 8.336 8.532 -0.196 RESID 3 (E): HA 4.282 4.282 3.885 0.397 RESID 3 (E): H 8.032 8.032 8.267 -0.235 RESID 4 (D): HA 4.432 4.432 5.320 -0.888 RESID 4 (D): H 8.089 8.089 7.843 0.246 RESID 5 (W): HA 4.865 4.865 5.086 -0.221 RESID 5 (W): H 8.350 8.350 8.400 -0.050 RESID 6 (L): HA 4.381 4.381 4.697 -0.316 RESID 6 (L): H 8.634 8.634 8.543 0.091 RESID 7 (C): HA 4.487 4.487 4.848 -0.361 RESID 7 (C): H 8.442 8.442 9.023 -0.581 RESID 8 (N): HA 4.375 4.375 4.739 -0.364 RESID 8 (N): H 8.949 8.949 9.075 -0.126 RESID 9 (K): HA 4.241 4.241 4.479 -0.238 RESID 9 (K): H 9.070 9.070 8.123 0.947 RESID 10 (C): HA 4.070 4.070 4.937 -0.867 RESID 10 (C): H 8.811 8.811 8.645 0.166 RESID 11 (C): HA 3.975 3.975 4.243 -0.268 RESID 11 (C): H 7.612 7.612 8.093 -0.481 RESID 12 (L): HA 3.978 3.978 4.423 -0.445 RESID 12 (L): H 7.611 7.611 7.337 0.274 RESID 13 (N): HA 4.538 4.538 4.841 -0.303 RESID 13 (N): H 8.373 8.373 8.609 -0.236 RESID 14 (N): HA 4.195 4.195 4.629 -0.434 RESID 14 (N): H 9.053 9.053 8.114 0.939 RESID 15 (F): HA 4.333 4.333 4.209 0.124 RESID 15 (F): H 7.646 7.646 8.983 -1.337 RESID 16 (R): HA 3.976 3.976 4.403 -0.427 RESID 16 (R): H 8.165 8.165 8.643 -0.478 RESID 17 (K): HA 4.008 4.008 4.258 -0.250 RESID 17 (K): H 5.940 5.940 8.462 -2.522 RESID 18 (R): HA 4.176 4.176 4.317 -0.141 RESID 18 (R): H 8.261 8.261 7.650 0.611 RESID 19 (L): HA 4.139 4.139 4.770 -0.631 RESID 19 (L): H 8.696 8.696 8.498 0.198 RESID 20 (K): HA 4.960 4.960 4.598 0.362 RESID 20 (K): H 7.487 7.487 7.692 -0.205 RESID 21 (C): HA 3.933 3.933 4.740 -0.807 RESID 21 (C): H 9.615 9.615 8.820 0.795 RESID 22 (F): HA 4.011 4.011 4.613 -0.602 RESID 22 (F): H 9.007 9.007 9.013 -0.006 RESID 23 (R): HA 4.071 4.071 4.419 -0.348 RESID 23 (R): H 8.787 8.787 8.012 0.775 RESID 24 (C): HA 4.745 4.745 5.037 -0.292 RESID 24 (C): H 8.257 8.257 8.193 0.064 RESID 25 (G): H 7.512 7.512 8.108 -0.596 RESID 26 (A): HA 4.091 4.091 4.226 -0.135 RESID 26 (A): H 8.702 8.702 7.563 1.139 RESID 27 (D): HA 4.401 4.401 4.675 -0.274 RESID 27 (D): H 8.457 8.457 8.438 0.019 RESID 28 (K): HA 2.481 2.481 3.837 -1.356 RESID 28 (K): H 7.308 7.308 8.201 -0.893 RESID 29 (F): HA 4.298 4.298 4.711 -0.413 RESID 29 (F): H 7.708 7.708 7.935 -0.227 N HA C CA CB H RESID 3 (E): ----- 0.397 ----- ----- ----- -0.235 RESID 4 (D): ----- -0.888 ----- ----- ----- 0.246 RESID 5 (W): ----- -0.221 ----- ----- ----- -0.050 RESID 6 (L): ----- -0.316 ----- ----- ----- 0.091 RESID 7 (C): ----- -0.361 ----- ----- ----- -0.581 RESID 8 (N): ----- -0.364 ----- ----- ----- -0.126 RESID 9 (K): ----- -0.238 ----- ----- ----- 0.947 RESID 10 (C): ----- -0.867 ----- ----- ----- 0.166 RESID 11 (C): ----- -0.268 ----- ----- ----- -0.481 RESID 12 (L): ----- -0.445 ----- ----- ----- 0.274 RESID 13 (N): ----- -0.303 ----- ----- ----- -0.236 RESID 14 (N): ----- -0.434 ----- ----- ----- 0.939 RESID 15 (F): ----- 0.124 ----- ----- ----- -1.337 RESID 16 (R): ----- -0.427 ----- ----- ----- -0.478 RESID 17 (K): ----- -0.250 ----- ----- ----- -2.522 RESID 18 (R): ----- -0.141 ----- ----- ----- 0.611 RESID 19 (L): ----- -0.631 ----- ----- ----- 0.198 RESID 20 (K): ----- 0.362 ----- ----- ----- -0.205 RESID 21 (C): ----- -0.807 ----- ----- ----- 0.795 RESID 22 (F): ----- -0.602 ----- ----- ----- -0.006 RESID 23 (R): ----- -0.348 ----- ----- ----- 0.775 RESID 24 (C): ----- -0.292 ----- ----- ----- 0.064 RESID 25 (G): ----- ----- ----- ----- ----- -0.596 RESID 26 (A): ----- -0.135 ----- ----- ----- 1.139 RESID 27 (D): ----- -0.274 ----- ----- ----- 0.019 RESID 28 (K): ----- -1.356 ----- ----- ----- -0.893 RESID 29 (F): ----- -0.413 ----- ----- ----- -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: 0.491 ppm Count: 29 Average Difference: 0.308 +/- 0.390 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: 0.738 ppm Count: 28 Average Difference: 0.068 +/- 0.749 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.633 -0.075 RESID 2 (F): H 8.336 8.336 8.949 -0.613 RESID 3 (E): HA 4.282 4.282 4.287 -0.005 RESID 3 (E): H 8.032 8.032 7.689 0.343 RESID 4 (D): HA 4.432 4.432 5.416 -0.984 RESID 4 (D): H 8.089 8.089 7.848 0.241 RESID 5 (W): HA 4.865 4.865 4.920 -0.055 RESID 5 (W): H 8.350 8.350 8.569 -0.219 RESID 6 (L): HA 4.381 4.381 4.883 -0.502 RESID 6 (L): H 8.634 8.634 8.185 0.449 RESID 7 (C): HA 4.487 4.487 4.749 -0.262 RESID 7 (C): H 8.442 8.442 8.834 -0.392 RESID 8 (N): HA 4.375 4.375 4.785 -0.410 RESID 8 (N): H 8.949 8.949 9.046 -0.097 RESID 9 (K): HA 4.241 4.241 4.435 -0.194 RESID 9 (K): H 9.070 9.070 8.134 0.936 RESID 10 (C): HA 4.070 4.070 4.899 -0.829 RESID 10 (C): H 8.811 8.811 8.578 0.233 RESID 11 (C): HA 3.975 3.975 4.221 -0.246 RESID 11 (C): H 7.612 7.612 8.088 -0.476 RESID 12 (L): HA 3.978 3.978 4.359 -0.381 RESID 12 (L): H 7.611 7.611 7.307 0.304 RESID 13 (N): HA 4.538 4.538 4.808 -0.270 RESID 13 (N): H 8.373 8.373 8.527 -0.154 RESID 14 (N): HA 4.195 4.195 4.583 -0.388 RESID 14 (N): H 9.053 9.053 8.213 0.840 RESID 15 (F): HA 4.333 4.333 4.252 0.081 RESID 15 (F): H 7.646 7.646 8.743 -1.097 RESID 16 (R): HA 3.976 3.976 4.372 -0.396 RESID 16 (R): H 8.165 8.165 9.038 -0.873 RESID 17 (K): HA 4.008 4.008 4.287 -0.279 RESID 17 (K): H 5.940 5.940 8.434 -2.494 RESID 18 (R): HA 4.176 4.176 4.315 -0.139 RESID 18 (R): H 8.261 8.261 7.766 0.495 RESID 19 (L): HA 4.139 4.139 4.443 -0.304 RESID 19 (L): H 8.696 8.696 8.651 0.045 RESID 20 (K): HA 4.960 4.960 4.521 0.439 RESID 20 (K): H 7.487 7.487 7.664 -0.177 RESID 21 (C): HA 3.933 3.933 4.982 -1.049 RESID 21 (C): H 9.615 9.615 8.963 0.652 RESID 22 (F): HA 4.011 4.011 4.520 -0.509 RESID 22 (F): H 9.007 9.007 8.906 0.101 RESID 23 (R): HA 4.071 4.071 4.343 -0.272 RESID 23 (R): H 8.787 8.787 8.025 0.762 RESID 24 (C): HA 4.745 4.745 4.899 -0.154 RESID 24 (C): H 8.257 8.257 8.413 -0.156 RESID 25 (G): H 7.512 7.512 8.109 -0.597 RESID 26 (A): HA 4.091 4.091 4.413 -0.322 RESID 26 (A): H 8.702 8.702 7.375 1.327 RESID 27 (D): HA 4.401 4.401 4.592 -0.191 RESID 27 (D): H 8.457 8.457 8.664 -0.207 RESID 28 (K): HA 2.481 2.481 3.847 -1.366 RESID 28 (K): H 7.308 7.308 8.489 -1.181 RESID 29 (F): HA 4.298 4.298 4.599 -0.301 RESID 29 (F): H 7.708 7.708 7.816 -0.108 N HA C CA CB H RESID 3 (E): ----- -0.005 ----- ----- ----- 0.343 RESID 4 (D): ----- -0.984 ----- ----- ----- 0.241 RESID 5 (W): ----- -0.055 ----- ----- ----- -0.219 RESID 6 (L): ----- -0.502 ----- ----- ----- 0.449 RESID 7 (C): ----- -0.262 ----- ----- ----- -0.392 RESID 8 (N): ----- -0.410 ----- ----- ----- -0.097 RESID 9 (K): ----- -0.194 ----- ----- ----- 0.936 RESID 10 (C): ----- -0.829 ----- ----- ----- 0.233 RESID 11 (C): ----- -0.246 ----- ----- ----- -0.476 RESID 12 (L): ----- -0.381 ----- ----- ----- 0.304 RESID 13 (N): ----- -0.270 ----- ----- ----- -0.154 RESID 14 (N): ----- -0.388 ----- ----- ----- 0.840 RESID 15 (F): ----- 0.081 ----- ----- ----- -1.097 RESID 16 (R): ----- -0.396 ----- ----- ----- -0.873 RESID 17 (K): ----- -0.279 ----- ----- ----- -2.494 RESID 18 (R): ----- -0.139 ----- ----- ----- 0.495 RESID 19 (L): ----- -0.304 ----- ----- ----- 0.045 RESID 20 (K): ----- 0.439 ----- ----- ----- -0.177 RESID 21 (C): ----- -1.049 ----- ----- ----- 0.652 RESID 22 (F): ----- -0.509 ----- ----- ----- 0.101 RESID 23 (R): ----- -0.272 ----- ----- ----- 0.762 RESID 24 (C): ----- -0.154 ----- ----- ----- -0.156 RESID 25 (G): ----- ----- ----- ----- ----- -0.597 RESID 26 (A): ----- -0.322 ----- ----- ----- 1.327 RESID 27 (D): ----- -0.191 ----- ----- ----- -0.207 RESID 28 (K): ----- -1.366 ----- ----- ----- -1.181 RESID 29 (F): ----- -0.301 ----- ----- ----- -0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 29 Average Difference: 0.313 +/- 0.377 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: 0.756 ppm Count: 28 Average Difference: 0.075 +/- 0.766 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.557 0.001 RESID 2 (F): H 8.336 8.336 8.249 0.087 RESID 3 (E): HA 4.282 4.282 4.371 -0.089 RESID 3 (E): H 8.032 8.032 7.525 0.507 RESID 4 (D): HA 4.432 4.432 4.988 -0.556 RESID 4 (D): H 8.089 8.089 7.949 0.140 RESID 5 (W): HA 4.865 4.865 4.930 -0.065 RESID 5 (W): H 8.350 8.350 8.387 -0.037 RESID 6 (L): HA 4.381 4.381 4.780 -0.399 RESID 6 (L): H 8.634 8.634 8.424 0.210 RESID 7 (C): HA 4.487 4.487 4.841 -0.354 RESID 7 (C): H 8.442 8.442 8.650 -0.208 RESID 8 (N): HA 4.375 4.375 4.764 -0.389 RESID 8 (N): H 8.949 8.949 8.989 -0.040 RESID 9 (K): HA 4.241 4.241 4.452 -0.211 RESID 9 (K): H 9.070 9.070 8.090 0.980 RESID 10 (C): HA 4.070 4.070 4.874 -0.804 RESID 10 (C): H 8.811 8.811 8.404 0.407 RESID 11 (C): HA 3.975 3.975 4.235 -0.260 RESID 11 (C): H 7.612 7.612 7.903 -0.291 RESID 12 (L): HA 3.978 3.978 4.420 -0.442 RESID 12 (L): H 7.611 7.611 7.397 0.214 RESID 13 (N): HA 4.538 4.538 4.724 -0.186 RESID 13 (N): H 8.373 8.373 8.662 -0.289 RESID 14 (N): HA 4.195 4.195 4.788 -0.593 RESID 14 (N): H 9.053 9.053 8.203 0.850 RESID 15 (F): HA 4.333 4.333 4.456 -0.123 RESID 15 (F): H 7.646 7.646 8.755 -1.109 RESID 16 (R): HA 3.976 3.976 4.483 -0.507 RESID 16 (R): H 8.165 8.165 8.445 -0.280 RESID 17 (K): HA 4.008 4.008 4.171 -0.163 RESID 17 (K): H 5.940 5.940 8.536 -2.596 RESID 18 (R): HA 4.176 4.176 4.314 -0.138 RESID 18 (R): H 8.261 8.261 7.762 0.499 RESID 19 (L): HA 4.139 4.139 4.083 0.056 RESID 19 (L): H 8.696 8.696 8.686 0.010 RESID 20 (K): HA 4.960 4.960 4.547 0.413 RESID 20 (K): H 7.487 7.487 7.705 -0.218 RESID 21 (C): HA 3.933 3.933 4.686 -0.753 RESID 21 (C): H 9.615 9.615 9.067 0.548 RESID 22 (F): HA 4.011 4.011 4.603 -0.592 RESID 22 (F): H 9.007 9.007 9.430 -0.423 RESID 23 (R): HA 4.071 4.071 4.424 -0.353 RESID 23 (R): H 8.787 8.787 7.931 0.856 RESID 24 (C): HA 4.745 4.745 4.963 -0.218 RESID 24 (C): H 8.257 8.257 7.988 0.269 RESID 25 (G): H 7.512 7.512 7.954 -0.442 RESID 26 (A): HA 4.091 4.091 4.198 -0.107 RESID 26 (A): H 8.702 8.702 7.654 1.048 RESID 27 (D): HA 4.401 4.401 4.549 -0.148 RESID 27 (D): H 8.457 8.457 8.523 -0.066 RESID 28 (K): HA 2.481 2.481 3.763 -1.282 RESID 28 (K): H 7.308 7.308 8.185 -0.877 RESID 29 (F): HA 4.298 4.298 4.616 -0.318 RESID 29 (F): H 7.708 7.708 8.796 -1.088 N HA C CA CB H RESID 3 (E): ----- -0.089 ----- ----- ----- 0.507 RESID 4 (D): ----- -0.556 ----- ----- ----- 0.140 RESID 5 (W): ----- -0.065 ----- ----- ----- -0.037 RESID 6 (L): ----- -0.399 ----- ----- ----- 0.210 RESID 7 (C): ----- -0.354 ----- ----- ----- -0.208 RESID 8 (N): ----- -0.389 ----- ----- ----- -0.040 RESID 9 (K): ----- -0.211 ----- ----- ----- 0.980 RESID 10 (C): ----- -0.804 ----- ----- ----- 0.407 RESID 11 (C): ----- -0.260 ----- ----- ----- -0.291 RESID 12 (L): ----- -0.442 ----- ----- ----- 0.214 RESID 13 (N): ----- -0.186 ----- ----- ----- -0.289 RESID 14 (N): ----- -0.593 ----- ----- ----- 0.850 RESID 15 (F): ----- -0.123 ----- ----- ----- -1.109 RESID 16 (R): ----- -0.507 ----- ----- ----- -0.280 RESID 17 (K): ----- -0.163 ----- ----- ----- -2.596 RESID 18 (R): ----- -0.138 ----- ----- ----- 0.499 RESID 19 (L): ----- 0.056 ----- ----- ----- 0.010 RESID 20 (K): ----- 0.413 ----- ----- ----- -0.218 RESID 21 (C): ----- -0.753 ----- ----- ----- 0.548 RESID 22 (F): ----- -0.592 ----- ----- ----- -0.423 RESID 23 (R): ----- -0.353 ----- ----- ----- 0.856 RESID 24 (C): ----- -0.218 ----- ----- ----- 0.269 RESID 25 (G): ----- ----- ----- ----- ----- -0.442 RESID 26 (A): ----- -0.107 ----- ----- ----- 1.048 RESID 27 (D): ----- -0.148 ----- ----- ----- -0.066 RESID 28 (K): ----- -1.282 ----- ----- ----- -0.877 RESID 29 (F): ----- -0.318 ----- ----- ----- -1.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 29 Average Difference: 0.289 +/- 0.333 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: 0.740 ppm Count: 28 Average Difference: 0.048 +/- 0.752 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.558 4.558 4.443 0.115 RESID 2 (F): H 8.336 8.336 8.141 0.195 RESID 3 (E): HA 4.282 4.282 3.940 0.342 RESID 3 (E): H 8.032 8.032 8.313 -0.281 RESID 4 (D): HA 4.432 4.432 5.395 -0.963 RESID 4 (D): H 8.089 8.089 7.807 0.282 RESID 5 (W): HA 4.865 4.865 5.075 -0.210 RESID 5 (W): H 8.350 8.350 8.283 0.067 RESID 6 (L): HA 4.381 4.381 4.752 -0.371 RESID 6 (L): H 8.634 8.634 8.594 0.040 RESID 7 (C): HA 4.487 4.487 4.909 -0.422 RESID 7 (C): H 8.442 8.442 8.869 -0.427 RESID 8 (N): HA 4.375 4.375 4.707 -0.332 RESID 8 (N): H 8.949 8.949 9.055 -0.106 RESID 9 (K): HA 4.241 4.241 4.459 -0.218 RESID 9 (K): H 9.070 9.070 7.986 1.084 RESID 10 (C): HA 4.070 4.070 4.997 -0.927 RESID 10 (C): H 8.811 8.811 8.626 0.185 RESID 11 (C): HA 3.975 3.975 4.230 -0.255 RESID 11 (C): H 7.612 7.612 8.203 -0.591 RESID 12 (L): HA 3.978 3.978 4.418 -0.440 RESID 12 (L): H 7.611 7.611 7.325 0.286 RESID 13 (N): HA 4.538 4.538 4.904 -0.366 RESID 13 (N): H 8.373 8.373 8.605 -0.232 RESID 14 (N): HA 4.195 4.195 4.746 -0.551 RESID 14 (N): H 9.053 9.053 8.165 0.888 RESID 15 (F): HA 4.333 4.333 4.256 0.077 RESID 15 (F): H 7.646 7.646 8.908 -1.262 RESID 16 (R): HA 3.976 3.976 4.377 -0.401 RESID 16 (R): H 8.165 8.165 8.777 -0.612 RESID 17 (K): HA 4.008 4.008 4.330 -0.322 RESID 17 (K): H 5.940 5.940 8.439 -2.499 RESID 18 (R): HA 4.176 4.176 4.362 -0.186 RESID 18 (R): H 8.261 8.261 7.860 0.401 RESID 19 (L): HA 4.139 4.139 4.363 -0.224 RESID 19 (L): H 8.696 8.696 8.809 -0.113 RESID 20 (K): HA 4.960 4.960 4.608 0.352 RESID 20 (K): H 7.487 7.487 7.670 -0.183 RESID 21 (C): HA 3.933 3.933 4.843 -0.910 RESID 21 (C): H 9.615 9.615 8.847 0.768 RESID 22 (F): HA 4.011 4.011 4.561 -0.550 RESID 22 (F): H 9.007 9.007 8.871 0.136 RESID 23 (R): HA 4.071 4.071 4.458 -0.387 RESID 23 (R): H 8.787 8.787 7.983 0.804 RESID 24 (C): HA 4.745 4.745 5.033 -0.288 RESID 24 (C): H 8.257 8.257 8.211 0.046 RESID 25 (G): H 7.512 7.512 8.098 -0.586 RESID 26 (A): HA 4.091 4.091 4.246 -0.155 RESID 26 (A): H 8.702 8.702 7.672 1.030 RESID 27 (D): HA 4.401 4.401 4.752 -0.351 RESID 27 (D): H 8.457 8.457 8.359 0.098 RESID 28 (K): HA 2.481 2.481 3.796 -1.315 RESID 28 (K): H 7.308 7.308 8.603 -1.295 RESID 29 (F): HA 4.298 4.298 4.591 -0.293 RESID 29 (F): H 7.708 7.708 7.820 -0.112 N HA C CA CB H RESID 3 (E): ----- 0.342 ----- ----- ----- -0.281 RESID 4 (D): ----- -0.963 ----- ----- ----- 0.282 RESID 5 (W): ----- -0.210 ----- ----- ----- 0.067 RESID 6 (L): ----- -0.371 ----- ----- ----- 0.040 RESID 7 (C): ----- -0.422 ----- ----- ----- -0.427 RESID 8 (N): ----- -0.332 ----- ----- ----- -0.106 RESID 9 (K): ----- -0.218 ----- ----- ----- 1.084 RESID 10 (C): ----- -0.927 ----- ----- ----- 0.185 RESID 11 (C): ----- -0.255 ----- ----- ----- -0.591 RESID 12 (L): ----- -0.440 ----- ----- ----- 0.286 RESID 13 (N): ----- -0.366 ----- ----- ----- -0.232 RESID 14 (N): ----- -0.551 ----- ----- ----- 0.888 RESID 15 (F): ----- 0.077 ----- ----- ----- -1.262 RESID 16 (R): ----- -0.401 ----- ----- ----- -0.612 RESID 17 (K): ----- -0.322 ----- ----- ----- -2.499 RESID 18 (R): ----- -0.186 ----- ----- ----- 0.401 RESID 19 (L): ----- -0.224 ----- ----- ----- -0.113 RESID 20 (K): ----- 0.352 ----- ----- ----- -0.183 RESID 21 (C): ----- -0.910 ----- ----- ----- 0.768 RESID 22 (F): ----- -0.550 ----- ----- ----- 0.136 RESID 23 (R): ----- -0.387 ----- ----- ----- 0.804 RESID 24 (C): ----- -0.288 ----- ----- ----- 0.046 RESID 25 (G): ----- ----- ----- ----- ----- -0.586 RESID 26 (A): ----- -0.155 ----- ----- ----- 1.030 RESID 27 (D): ----- -0.351 ----- ----- ----- 0.098 RESID 28 (K): ----- -1.315 ----- ----- ----- -1.295 RESID 29 (F): ----- -0.293 ----- ----- ----- -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: 0.494 ppm Count: 29 Average Difference: 0.315 +/- 0.387 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: 0.748 ppm Count: 28 Average Difference: 0.071 +/- 0.758 ppm