For BMRB entry 18926: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.592 0.133 RESID 2 (C): H 8.622 8.622 8.413 0.209 RESID 3 (A): HA 3.964 3.964 4.284 -0.320 RESID 3 (A): H 8.124 8.124 7.807 0.317 RESID 4 (G): H 9.234 9.234 8.583 0.651 RESID 5 (K): HA 4.408 4.408 4.295 0.113 RESID 5 (K): H 6.842 6.842 7.914 -1.072 RESID 6 (S): HA 4.785 4.785 4.780 0.005 RESID 6 (S): H 8.575 8.575 8.322 0.253 RESID 7 (C): HA 5.094 5.094 5.013 0.081 RESID 7 (C): H 8.023 8.023 8.707 -0.684 RESID 8 (N): HA 5.068 5.068 5.526 -0.458 RESID 8 (N): H 8.496 8.496 8.114 0.382 RESID 9 (I): HA 4.485 4.485 3.860 0.625 RESID 9 (I): H 8.298 8.298 8.906 -0.608 RESID 10 (L): HA 4.461 4.461 4.025 0.436 RESID 10 (L): H 8.291 8.291 7.716 0.575 RESID 11 (G): H 7.943 7.943 7.936 0.007 RESID 12 (S): HA 4.602 4.602 4.378 0.224 RESID 12 (S): H 7.679 7.679 8.206 -0.527 RESID 13 (D): HA 5.099 5.099 5.161 -0.062 RESID 13 (D): H 8.288 8.288 8.528 -0.240 RESID 14 (P): HA 4.748 4.748 4.521 0.227 RESID 15 (C): HA 4.727 4.727 4.751 -0.024 RESID 15 (C): H 8.626 8.626 8.336 0.290 RESID 16 (D): HA 4.725 4.725 4.535 0.190 RESID 16 (D): H 8.782 8.782 8.517 0.265 RESID 17 (A): HA 4.209 4.209 4.106 0.103 RESID 17 (A): H 8.142 8.142 8.486 -0.344 RESID 18 (G): H 8.691 8.691 8.384 0.307 RESID 19 (C): HA 5.527 5.527 4.781 0.746 RESID 19 (C): H 8.027 8.027 7.697 0.330 RESID 20 (F): HA 4.987 4.987 4.961 0.026 RESID 20 (F): H 8.387 8.387 8.327 0.060 RESID 21 (C): HA 4.612 4.612 4.636 -0.024 RESID 21 (C): H 8.895 8.895 8.933 -0.038 RESID 22 (L): HA 4.953 4.953 5.056 -0.103 RESID 22 (L): H 9.023 9.023 8.670 0.353 RESID 23 (P): HA 4.597 4.597 4.519 0.078 RESID 24 (V): HA 4.439 4.439 4.381 0.058 RESID 24 (V): H 8.829 8.829 8.778 0.051 RESID 25 (G): H 8.070 8.070 7.889 0.181 RESID 26 (I): HA 4.070 4.070 4.226 -0.155 RESID 26 (I): H 8.317 8.317 7.978 0.340 RESID 27 (V): HA 4.531 4.531 4.435 0.096 RESID 27 (V): H 8.045 8.045 7.743 0.302 RESID 28 (A): HA 4.867 4.867 4.836 0.031 RESID 28 (A): H 7.707 7.707 7.851 -0.144 RESID 29 (G): H 8.317 8.317 8.944 -0.627 RESID 30 (V): HA 4.840 4.840 5.231 -0.391 RESID 30 (V): H 8.832 8.832 8.880 -0.048 RESID 31 (C): HA 5.030 5.030 4.789 0.241 RESID 31 (C): H 9.092 9.092 8.866 0.226 N HA C CA CB H RESID 3 (A): ----- -0.320 ----- ----- ----- 0.317 RESID 4 (G): ----- ----- ----- ----- ----- 0.651 RESID 5 (K): ----- 0.113 ----- ----- ----- -1.072 RESID 6 (S): ----- 0.005 ----- ----- ----- 0.253 RESID 7 (C): ----- 0.081 ----- ----- ----- -0.684 RESID 8 (N): ----- -0.458 ----- ----- ----- 0.382 RESID 9 (I): ----- 0.625 ----- ----- ----- -0.608 RESID 10 (L): ----- 0.436 ----- ----- ----- 0.575 RESID 11 (G): ----- ----- ----- ----- ----- 0.007 RESID 12 (S): ----- 0.224 ----- ----- ----- -0.527 RESID 13 (D): ----- -0.062 ----- ----- ----- -0.240 RESID 14 (P): ----- 0.227 ----- ----- ----- ----- RESID 15 (C): ----- -0.024 ----- ----- ----- 0.290 RESID 16 (D): ----- 0.190 ----- ----- ----- 0.265 RESID 17 (A): ----- 0.103 ----- ----- ----- -0.344 RESID 18 (G): ----- ----- ----- ----- ----- 0.307 RESID 19 (C): ----- 0.746 ----- ----- ----- 0.330 RESID 20 (F): ----- 0.026 ----- ----- ----- 0.060 RESID 21 (C): ----- -0.024 ----- ----- ----- -0.038 RESID 22 (L): ----- -0.103 ----- ----- ----- 0.353 RESID 23 (P): ----- 0.078 ----- ----- ----- ----- RESID 24 (V): ----- 0.058 ----- ----- ----- 0.051 RESID 25 (G): ----- ----- ----- ----- ----- 0.181 RESID 26 (I): ----- -0.155 ----- ----- ----- 0.340 RESID 27 (V): ----- 0.096 ----- ----- ----- 0.302 RESID 28 (A): ----- 0.031 ----- ----- ----- -0.144 RESID 29 (G): ----- ----- ----- ----- ----- -0.627 RESID 30 (V): ----- -0.391 ----- ----- ----- -0.048 RESID 31 (C): ----- 0.241 ----- ----- ----- 0.226 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: 35 Average Difference: -0.100 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 28 Average Difference: -0.027 +/- 0.418 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.509 0.216 RESID 2 (C): H 8.622 8.622 8.359 0.263 RESID 3 (A): HA 3.964 3.964 4.187 -0.223 RESID 3 (A): H 8.124 8.124 7.941 0.183 RESID 4 (G): H 9.234 9.234 9.033 0.201 RESID 5 (K): HA 4.408 4.408 4.333 0.075 RESID 5 (K): H 6.842 6.842 7.716 -0.874 RESID 6 (S): HA 4.785 4.785 4.845 -0.060 RESID 6 (S): H 8.575 8.575 8.399 0.176 RESID 7 (C): HA 5.094 5.094 4.996 0.098 RESID 7 (C): H 8.023 8.023 8.463 -0.440 RESID 8 (N): HA 5.068 5.068 5.573 -0.505 RESID 8 (N): H 8.496 8.496 8.053 0.443 RESID 9 (I): HA 4.485 4.485 3.696 0.789 RESID 9 (I): H 8.298 8.298 8.940 -0.642 RESID 10 (L): HA 4.461 4.461 4.012 0.449 RESID 10 (L): H 8.291 8.291 7.731 0.560 RESID 11 (G): H 7.943 7.943 8.137 -0.194 RESID 12 (S): HA 4.602 4.602 4.315 0.287 RESID 12 (S): H 7.679 7.679 8.134 -0.455 RESID 13 (D): HA 5.099 5.099 5.146 -0.047 RESID 13 (D): H 8.288 8.288 8.035 0.253 RESID 14 (P): HA 4.748 4.748 4.520 0.228 RESID 15 (C): HA 4.727 4.727 4.841 -0.114 RESID 15 (C): H 8.626 8.626 8.359 0.267 RESID 16 (D): HA 4.725 4.725 4.549 0.176 RESID 16 (D): H 8.782 8.782 8.544 0.238 RESID 17 (A): HA 4.209 4.209 4.175 0.034 RESID 17 (A): H 8.142 8.142 8.269 -0.127 RESID 18 (G): H 8.691 8.691 8.504 0.187 RESID 19 (C): HA 5.527 5.527 4.792 0.735 RESID 19 (C): H 8.027 8.027 7.937 0.090 RESID 20 (F): HA 4.987 4.987 5.015 -0.028 RESID 20 (F): H 8.387 8.387 8.610 -0.223 RESID 21 (C): HA 4.612 4.612 4.597 0.015 RESID 21 (C): H 8.895 8.895 8.962 -0.067 RESID 22 (L): HA 4.953 4.953 5.051 -0.098 RESID 22 (L): H 9.023 9.023 8.643 0.380 RESID 23 (P): HA 4.597 4.597 4.525 0.072 RESID 24 (V): HA 4.439 4.439 4.357 0.082 RESID 24 (V): H 8.829 8.829 8.781 0.048 RESID 25 (G): H 8.070 8.070 7.873 0.197 RESID 26 (I): HA 4.070 4.070 4.233 -0.163 RESID 26 (I): H 8.317 8.317 7.984 0.333 RESID 27 (V): HA 4.531 4.531 4.382 0.149 RESID 27 (V): H 8.045 8.045 7.748 0.297 RESID 28 (A): HA 4.867 4.867 4.867 0.000 RESID 28 (A): H 7.707 7.707 7.899 -0.192 RESID 29 (G): H 8.317 8.317 8.919 -0.602 RESID 30 (V): HA 4.840 4.840 5.022 -0.182 RESID 30 (V): H 8.832 8.832 8.726 0.106 RESID 31 (C): HA 5.030 5.030 4.902 0.128 RESID 31 (C): H 9.092 9.092 8.937 0.155 N HA C CA CB H RESID 3 (A): ----- -0.223 ----- ----- ----- 0.183 RESID 4 (G): ----- ----- ----- ----- ----- 0.201 RESID 5 (K): ----- 0.075 ----- ----- ----- -0.874 RESID 6 (S): ----- -0.060 ----- ----- ----- 0.176 RESID 7 (C): ----- 0.098 ----- ----- ----- -0.440 RESID 8 (N): ----- -0.505 ----- ----- ----- 0.443 RESID 9 (I): ----- 0.789 ----- ----- ----- -0.642 RESID 10 (L): ----- 0.449 ----- ----- ----- 0.560 RESID 11 (G): ----- ----- ----- ----- ----- -0.194 RESID 12 (S): ----- 0.287 ----- ----- ----- -0.455 RESID 13 (D): ----- -0.047 ----- ----- ----- 0.253 RESID 14 (P): ----- 0.228 ----- ----- ----- ----- RESID 15 (C): ----- -0.114 ----- ----- ----- 0.267 RESID 16 (D): ----- 0.176 ----- ----- ----- 0.238 RESID 17 (A): ----- 0.034 ----- ----- ----- -0.127 RESID 18 (G): ----- ----- ----- ----- ----- 0.187 RESID 19 (C): ----- 0.735 ----- ----- ----- 0.090 RESID 20 (F): ----- -0.028 ----- ----- ----- -0.223 RESID 21 (C): ----- 0.015 ----- ----- ----- -0.067 RESID 22 (L): ----- -0.098 ----- ----- ----- 0.380 RESID 23 (P): ----- 0.072 ----- ----- ----- ----- RESID 24 (V): ----- 0.082 ----- ----- ----- 0.048 RESID 25 (G): ----- ----- ----- ----- ----- 0.197 RESID 26 (I): ----- -0.163 ----- ----- ----- 0.333 RESID 27 (V): ----- 0.149 ----- ----- ----- 0.297 RESID 28 (A): ----- 0.000 ----- ----- ----- -0.192 RESID 29 (G): ----- ----- ----- ----- ----- -0.602 RESID 30 (V): ----- -0.182 ----- ----- ----- 0.106 RESID 31 (C): ----- 0.128 ----- ----- ----- 0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 35 Average Difference: -0.100 +/- 0.353 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: 0.350 ppm Count: 28 Average Difference: -0.020 +/- 0.355 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.491 0.234 RESID 2 (C): H 8.622 8.622 8.276 0.346 RESID 3 (A): HA 3.964 3.964 4.029 -0.065 RESID 3 (A): H 8.124 8.124 7.786 0.338 RESID 4 (G): H 9.234 9.234 8.832 0.402 RESID 5 (K): HA 4.408 4.408 4.148 0.260 RESID 5 (K): H 6.842 6.842 7.490 -0.648 RESID 6 (S): HA 4.785 4.785 4.897 -0.112 RESID 6 (S): H 8.575 8.575 8.305 0.270 RESID 7 (C): HA 5.094 5.094 4.779 0.315 RESID 7 (C): H 8.023 8.023 9.035 -1.012 RESID 8 (N): HA 5.068 5.068 5.459 -0.391 RESID 8 (N): H 8.496 8.496 8.079 0.417 RESID 9 (I): HA 4.485 4.485 3.759 0.726 RESID 9 (I): H 8.298 8.298 8.869 -0.571 RESID 10 (L): HA 4.461 4.461 4.093 0.368 RESID 10 (L): H 8.291 8.291 7.880 0.411 RESID 11 (G): H 7.943 7.943 8.100 -0.157 RESID 12 (S): HA 4.602 4.602 4.401 0.201 RESID 12 (S): H 7.679 7.679 8.271 -0.592 RESID 13 (D): HA 5.099 5.099 5.121 -0.022 RESID 13 (D): H 8.288 8.288 8.194 0.094 RESID 14 (P): HA 4.748 4.748 4.484 0.264 RESID 15 (C): HA 4.727 4.727 4.598 0.129 RESID 15 (C): H 8.626 8.626 8.378 0.248 RESID 16 (D): HA 4.725 4.725 4.504 0.221 RESID 16 (D): H 8.782 8.782 8.341 0.441 RESID 17 (A): HA 4.209 4.209 4.083 0.126 RESID 17 (A): H 8.142 8.142 8.496 -0.354 RESID 18 (G): H 8.691 8.691 8.545 0.146 RESID 19 (C): HA 5.527 5.527 4.875 0.652 RESID 19 (C): H 8.027 8.027 7.887 0.140 RESID 20 (F): HA 4.987 4.987 5.011 -0.024 RESID 20 (F): H 8.387 8.387 8.216 0.171 RESID 21 (C): HA 4.612 4.612 4.537 0.075 RESID 21 (C): H 8.895 8.895 9.016 -0.121 RESID 22 (L): HA 4.953 4.953 5.079 -0.126 RESID 22 (L): H 9.023 9.023 8.782 0.241 RESID 23 (P): HA 4.597 4.597 4.521 0.076 RESID 24 (V): HA 4.439 4.439 4.355 0.084 RESID 24 (V): H 8.829 8.829 8.670 0.159 RESID 25 (G): H 8.070 8.070 7.950 0.120 RESID 26 (I): HA 4.070 4.070 4.232 -0.162 RESID 26 (I): H 8.317 8.317 7.966 0.351 RESID 27 (V): HA 4.531 4.531 4.413 0.118 RESID 27 (V): H 8.045 8.045 7.752 0.293 RESID 28 (A): HA 4.867 4.867 4.736 0.131 RESID 28 (A): H 7.707 7.707 7.968 -0.261 RESID 29 (G): H 8.317 8.317 8.475 -0.158 RESID 30 (V): HA 4.840 4.840 5.203 -0.363 RESID 30 (V): H 8.832 8.832 8.826 0.006 RESID 31 (C): HA 5.030 5.030 4.979 0.051 RESID 31 (C): H 9.092 9.092 8.936 0.156 N HA C CA CB H RESID 3 (A): ----- -0.065 ----- ----- ----- 0.338 RESID 4 (G): ----- ----- ----- ----- ----- 0.402 RESID 5 (K): ----- 0.260 ----- ----- ----- -0.648 RESID 6 (S): ----- -0.112 ----- ----- ----- 0.270 RESID 7 (C): ----- 0.315 ----- ----- ----- -1.012 RESID 8 (N): ----- -0.391 ----- ----- ----- 0.417 RESID 9 (I): ----- 0.726 ----- ----- ----- -0.571 RESID 10 (L): ----- 0.368 ----- ----- ----- 0.411 RESID 11 (G): ----- ----- ----- ----- ----- -0.157 RESID 12 (S): ----- 0.201 ----- ----- ----- -0.592 RESID 13 (D): ----- -0.022 ----- ----- ----- 0.094 RESID 14 (P): ----- 0.264 ----- ----- ----- ----- RESID 15 (C): ----- 0.129 ----- ----- ----- 0.248 RESID 16 (D): ----- 0.221 ----- ----- ----- 0.441 RESID 17 (A): ----- 0.126 ----- ----- ----- -0.354 RESID 18 (G): ----- ----- ----- ----- ----- 0.146 RESID 19 (C): ----- 0.652 ----- ----- ----- 0.140 RESID 20 (F): ----- -0.024 ----- ----- ----- 0.171 RESID 21 (C): ----- 0.075 ----- ----- ----- -0.121 RESID 22 (L): ----- -0.126 ----- ----- ----- 0.241 RESID 23 (P): ----- 0.076 ----- ----- ----- ----- RESID 24 (V): ----- 0.084 ----- ----- ----- 0.159 RESID 25 (G): ----- ----- ----- ----- ----- 0.120 RESID 26 (I): ----- -0.162 ----- ----- ----- 0.351 RESID 27 (V): ----- 0.118 ----- ----- ----- 0.293 RESID 28 (A): ----- 0.131 ----- ----- ----- -0.261 RESID 29 (G): ----- ----- ----- ----- ----- -0.158 RESID 30 (V): ----- -0.363 ----- ----- ----- 0.006 RESID 31 (C): ----- 0.051 ----- ----- ----- 0.156 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 35 Average Difference: -0.116 +/- 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: 0.371 ppm Count: 28 Average Difference: -0.031 +/- 0.377 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.723 0.002 RESID 2 (C): H 8.622 8.622 8.392 0.230 RESID 3 (A): HA 3.964 3.964 3.894 0.070 RESID 3 (A): H 8.124 8.124 7.949 0.175 RESID 4 (G): H 9.234 9.234 9.096 0.138 RESID 5 (K): HA 4.408 4.408 4.161 0.247 RESID 5 (K): H 6.842 6.842 7.641 -0.799 RESID 6 (S): HA 4.785 4.785 4.724 0.061 RESID 6 (S): H 8.575 8.575 8.423 0.152 RESID 7 (C): HA 5.094 5.094 4.720 0.374 RESID 7 (C): H 8.023 8.023 8.825 -0.802 RESID 8 (N): HA 5.068 5.068 5.261 -0.193 RESID 8 (N): H 8.496 8.496 8.378 0.118 RESID 9 (I): HA 4.485 4.485 3.848 0.637 RESID 9 (I): H 8.298 8.298 8.804 -0.506 RESID 10 (L): HA 4.461 4.461 4.062 0.399 RESID 10 (L): H 8.291 8.291 7.927 0.364 RESID 11 (G): H 7.943 7.943 7.888 0.055 RESID 12 (S): HA 4.602 4.602 4.364 0.238 RESID 12 (S): H 7.679 7.679 8.273 -0.594 RESID 13 (D): HA 5.099 5.099 5.168 -0.069 RESID 13 (D): H 8.288 8.288 8.262 0.026 RESID 14 (P): HA 4.748 4.748 4.504 0.244 RESID 15 (C): HA 4.727 4.727 4.724 0.003 RESID 15 (C): H 8.626 8.626 8.275 0.351 RESID 16 (D): HA 4.725 4.725 4.560 0.165 RESID 16 (D): H 8.782 8.782 8.624 0.158 RESID 17 (A): HA 4.209 4.209 4.097 0.112 RESID 17 (A): H 8.142 8.142 8.498 -0.356 RESID 18 (G): H 8.691 8.691 8.464 0.227 RESID 19 (C): HA 5.527 5.527 4.872 0.655 RESID 19 (C): H 8.027 8.027 7.894 0.133 RESID 20 (F): HA 4.987 4.987 4.974 0.013 RESID 20 (F): H 8.387 8.387 8.400 -0.013 RESID 21 (C): HA 4.612 4.612 4.633 -0.021 RESID 21 (C): H 8.895 8.895 8.945 -0.050 RESID 22 (L): HA 4.953 4.953 5.057 -0.104 RESID 22 (L): H 9.023 9.023 8.815 0.208 RESID 23 (P): HA 4.597 4.597 4.558 0.039 RESID 24 (V): HA 4.439 4.439 4.226 0.213 RESID 24 (V): H 8.829 8.829 8.779 0.050 RESID 25 (G): H 8.070 8.070 7.940 0.130 RESID 26 (I): HA 4.070 4.070 4.219 -0.149 RESID 26 (I): H 8.317 8.317 8.063 0.254 RESID 27 (V): HA 4.531 4.531 4.492 0.039 RESID 27 (V): H 8.045 8.045 7.700 0.345 RESID 28 (A): HA 4.867 4.867 4.636 0.231 RESID 28 (A): H 7.707 7.707 7.818 -0.111 RESID 29 (G): H 8.317 8.317 8.653 -0.336 RESID 30 (V): HA 4.840 4.840 5.140 -0.300 RESID 30 (V): H 8.832 8.832 8.761 0.071 RESID 31 (C): HA 5.030 5.030 4.932 0.098 RESID 31 (C): H 9.092 9.092 8.929 0.163 N HA C CA CB H RESID 3 (A): ----- 0.070 ----- ----- ----- 0.175 RESID 4 (G): ----- ----- ----- ----- ----- 0.138 RESID 5 (K): ----- 0.247 ----- ----- ----- -0.799 RESID 6 (S): ----- 0.061 ----- ----- ----- 0.152 RESID 7 (C): ----- 0.374 ----- ----- ----- -0.802 RESID 8 (N): ----- -0.193 ----- ----- ----- 0.118 RESID 9 (I): ----- 0.637 ----- ----- ----- -0.506 RESID 10 (L): ----- 0.399 ----- ----- ----- 0.364 RESID 11 (G): ----- ----- ----- ----- ----- 0.055 RESID 12 (S): ----- 0.238 ----- ----- ----- -0.594 RESID 13 (D): ----- -0.069 ----- ----- ----- 0.026 RESID 14 (P): ----- 0.244 ----- ----- ----- ----- RESID 15 (C): ----- 0.003 ----- ----- ----- 0.351 RESID 16 (D): ----- 0.165 ----- ----- ----- 0.158 RESID 17 (A): ----- 0.112 ----- ----- ----- -0.356 RESID 18 (G): ----- ----- ----- ----- ----- 0.227 RESID 19 (C): ----- 0.655 ----- ----- ----- 0.133 RESID 20 (F): ----- 0.013 ----- ----- ----- -0.013 RESID 21 (C): ----- -0.021 ----- ----- ----- -0.050 RESID 22 (L): ----- -0.104 ----- ----- ----- 0.208 RESID 23 (P): ----- 0.039 ----- ----- ----- ----- RESID 24 (V): ----- 0.213 ----- ----- ----- 0.050 RESID 25 (G): ----- ----- ----- ----- ----- 0.130 RESID 26 (I): ----- -0.149 ----- ----- ----- 0.254 RESID 27 (V): ----- 0.039 ----- ----- ----- 0.345 RESID 28 (A): ----- 0.231 ----- ----- ----- -0.111 RESID 29 (G): ----- ----- ----- ----- ----- -0.336 RESID 30 (V): ----- -0.300 ----- ----- ----- 0.071 RESID 31 (C): ----- 0.098 ----- ----- ----- 0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 35 Average Difference: -0.131 +/- 0.351 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: 0.323 ppm Count: 28 Average Difference: 0.008 +/- 0.328 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.521 0.204 RESID 2 (C): H 8.622 8.622 8.371 0.251 RESID 3 (A): HA 3.964 3.964 4.110 -0.146 RESID 3 (A): H 8.124 8.124 7.960 0.164 RESID 4 (G): H 9.234 9.234 8.998 0.236 RESID 5 (K): HA 4.408 4.408 4.230 0.178 RESID 5 (K): H 6.842 6.842 7.710 -0.868 RESID 6 (S): HA 4.785 4.785 4.866 -0.081 RESID 6 (S): H 8.575 8.575 8.405 0.170 RESID 7 (C): HA 5.094 5.094 5.040 0.054 RESID 7 (C): H 8.023 8.023 8.970 -0.947 RESID 8 (N): HA 5.068 5.068 5.548 -0.480 RESID 8 (N): H 8.496 8.496 8.180 0.316 RESID 9 (I): HA 4.485 4.485 3.861 0.624 RESID 9 (I): H 8.298 8.298 8.865 -0.567 RESID 10 (L): HA 4.461 4.461 4.027 0.434 RESID 10 (L): H 8.291 8.291 7.697 0.594 RESID 11 (G): H 7.943 7.943 7.936 0.007 RESID 12 (S): HA 4.602 4.602 4.375 0.227 RESID 12 (S): H 7.679 7.679 8.211 -0.532 RESID 13 (D): HA 5.099 5.099 5.163 -0.064 RESID 13 (D): H 8.288 8.288 8.510 -0.222 RESID 14 (P): HA 4.748 4.748 4.514 0.234 RESID 15 (C): HA 4.727 4.727 4.719 0.008 RESID 15 (C): H 8.626 8.626 8.267 0.359 RESID 16 (D): HA 4.725 4.725 4.543 0.182 RESID 16 (D): H 8.782 8.782 8.546 0.236 RESID 17 (A): HA 4.209 4.209 4.153 0.056 RESID 17 (A): H 8.142 8.142 8.272 -0.130 RESID 18 (G): H 8.691 8.691 8.515 0.176 RESID 19 (C): HA 5.527 5.527 4.736 0.791 RESID 19 (C): H 8.027 8.027 7.852 0.175 RESID 20 (F): HA 4.987 4.987 5.000 -0.013 RESID 20 (F): H 8.387 8.387 8.520 -0.133 RESID 21 (C): HA 4.612 4.612 4.609 0.003 RESID 21 (C): H 8.895 8.895 8.928 -0.033 RESID 22 (L): HA 4.953 4.953 5.053 -0.100 RESID 22 (L): H 9.023 9.023 8.639 0.384 RESID 23 (P): HA 4.597 4.597 4.548 0.049 RESID 24 (V): HA 4.439 4.439 4.299 0.140 RESID 24 (V): H 8.829 8.829 8.850 -0.021 RESID 25 (G): H 8.070 8.070 7.913 0.157 RESID 26 (I): HA 4.070 4.070 4.221 -0.151 RESID 26 (I): H 8.317 8.317 7.983 0.334 RESID 27 (V): HA 4.531 4.531 4.423 0.108 RESID 27 (V): H 8.045 8.045 7.736 0.309 RESID 28 (A): HA 4.867 4.867 4.855 0.012 RESID 28 (A): H 7.707 7.707 7.844 -0.137 RESID 29 (G): H 8.317 8.317 8.975 -0.658 RESID 30 (V): HA 4.840 4.840 5.145 -0.305 RESID 30 (V): H 8.832 8.832 8.962 -0.130 RESID 31 (C): HA 5.030 5.030 4.939 0.091 RESID 31 (C): H 9.092 9.092 8.972 0.120 N HA C CA CB H RESID 3 (A): ----- -0.146 ----- ----- ----- 0.164 RESID 4 (G): ----- ----- ----- ----- ----- 0.236 RESID 5 (K): ----- 0.178 ----- ----- ----- -0.868 RESID 6 (S): ----- -0.081 ----- ----- ----- 0.170 RESID 7 (C): ----- 0.054 ----- ----- ----- -0.947 RESID 8 (N): ----- -0.480 ----- ----- ----- 0.316 RESID 9 (I): ----- 0.624 ----- ----- ----- -0.567 RESID 10 (L): ----- 0.434 ----- ----- ----- 0.594 RESID 11 (G): ----- ----- ----- ----- ----- 0.007 RESID 12 (S): ----- 0.227 ----- ----- ----- -0.532 RESID 13 (D): ----- -0.064 ----- ----- ----- -0.222 RESID 14 (P): ----- 0.234 ----- ----- ----- ----- RESID 15 (C): ----- 0.008 ----- ----- ----- 0.359 RESID 16 (D): ----- 0.182 ----- ----- ----- 0.236 RESID 17 (A): ----- 0.056 ----- ----- ----- -0.130 RESID 18 (G): ----- ----- ----- ----- ----- 0.176 RESID 19 (C): ----- 0.791 ----- ----- ----- 0.175 RESID 20 (F): ----- -0.013 ----- ----- ----- -0.133 RESID 21 (C): ----- 0.003 ----- ----- ----- -0.033 RESID 22 (L): ----- -0.100 ----- ----- ----- 0.384 RESID 23 (P): ----- 0.049 ----- ----- ----- ----- RESID 24 (V): ----- 0.140 ----- ----- ----- -0.021 RESID 25 (G): ----- ----- ----- ----- ----- 0.157 RESID 26 (I): ----- -0.151 ----- ----- ----- 0.334 RESID 27 (V): ----- 0.108 ----- ----- ----- 0.309 RESID 28 (A): ----- 0.012 ----- ----- ----- -0.137 RESID 29 (G): ----- ----- ----- ----- ----- -0.658 RESID 30 (V): ----- -0.305 ----- ----- ----- -0.130 RESID 31 (C): ----- 0.091 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 35 Average Difference: -0.099 +/- 0.353 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: 0.382 ppm Count: 28 Average Difference: 0.014 +/- 0.388 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.410 0.315 RESID 2 (C): H 8.622 8.622 8.423 0.199 RESID 3 (A): HA 3.964 3.964 4.328 -0.364 RESID 3 (A): H 8.124 8.124 7.773 0.351 RESID 4 (G): H 9.234 9.234 8.653 0.581 RESID 5 (K): HA 4.408 4.408 4.329 0.079 RESID 5 (K): H 6.842 6.842 7.782 -0.940 RESID 6 (S): HA 4.785 4.785 4.932 -0.147 RESID 6 (S): H 8.575 8.575 8.407 0.168 RESID 7 (C): HA 5.094 5.094 4.958 0.136 RESID 7 (C): H 8.023 8.023 8.320 -0.297 RESID 8 (N): HA 5.068 5.068 5.664 -0.596 RESID 8 (N): H 8.496 8.496 8.069 0.427 RESID 9 (I): HA 4.485 4.485 3.694 0.791 RESID 9 (I): H 8.298 8.298 8.807 -0.509 RESID 10 (L): HA 4.461 4.461 4.013 0.448 RESID 10 (L): H 8.291 8.291 7.686 0.605 RESID 11 (G): H 7.943 7.943 8.112 -0.169 RESID 12 (S): HA 4.602 4.602 4.313 0.289 RESID 12 (S): H 7.679 7.679 8.129 -0.450 RESID 13 (D): HA 5.099 5.099 5.143 -0.044 RESID 13 (D): H 8.288 8.288 8.177 0.111 RESID 14 (P): HA 4.748 4.748 4.517 0.231 RESID 15 (C): HA 4.727 4.727 4.795 -0.068 RESID 15 (C): H 8.626 8.626 8.385 0.241 RESID 16 (D): HA 4.725 4.725 4.516 0.209 RESID 16 (D): H 8.782 8.782 8.506 0.276 RESID 17 (A): HA 4.209 4.209 4.085 0.124 RESID 17 (A): H 8.142 8.142 8.497 -0.355 RESID 18 (G): H 8.691 8.691 8.490 0.201 RESID 19 (C): HA 5.527 5.527 4.817 0.710 RESID 19 (C): H 8.027 8.027 7.653 0.374 RESID 20 (F): HA 4.987 4.987 4.953 0.034 RESID 20 (F): H 8.387 8.387 8.372 0.015 RESID 21 (C): HA 4.612 4.612 4.607 0.005 RESID 21 (C): H 8.895 8.895 8.960 -0.065 RESID 22 (L): HA 4.953 4.953 5.058 -0.105 RESID 22 (L): H 9.023 9.023 8.669 0.354 RESID 23 (P): HA 4.597 4.597 4.517 0.080 RESID 24 (V): HA 4.439 4.439 4.386 0.053 RESID 24 (V): H 8.829 8.829 8.725 0.104 RESID 25 (G): H 8.070 8.070 7.902 0.168 RESID 26 (I): HA 4.070 4.070 4.208 -0.138 RESID 26 (I): H 8.317 8.317 8.022 0.295 RESID 27 (V): HA 4.531 4.531 4.325 0.206 RESID 27 (V): H 8.045 8.045 7.698 0.347 RESID 28 (A): HA 4.867 4.867 4.868 -0.001 RESID 28 (A): H 7.707 7.707 7.925 -0.218 RESID 29 (G): H 8.317 8.317 8.697 -0.380 RESID 30 (V): HA 4.840 4.840 5.030 -0.190 RESID 30 (V): H 8.832 8.832 8.769 0.063 RESID 31 (C): HA 5.030 5.030 4.896 0.134 RESID 31 (C): H 9.092 9.092 8.885 0.207 N HA C CA CB H RESID 3 (A): ----- -0.364 ----- ----- ----- 0.351 RESID 4 (G): ----- ----- ----- ----- ----- 0.581 RESID 5 (K): ----- 0.079 ----- ----- ----- -0.940 RESID 6 (S): ----- -0.147 ----- ----- ----- 0.168 RESID 7 (C): ----- 0.136 ----- ----- ----- -0.297 RESID 8 (N): ----- -0.596 ----- ----- ----- 0.427 RESID 9 (I): ----- 0.791 ----- ----- ----- -0.509 RESID 10 (L): ----- 0.448 ----- ----- ----- 0.605 RESID 11 (G): ----- ----- ----- ----- ----- -0.169 RESID 12 (S): ----- 0.289 ----- ----- ----- -0.450 RESID 13 (D): ----- -0.044 ----- ----- ----- 0.111 RESID 14 (P): ----- 0.231 ----- ----- ----- ----- RESID 15 (C): ----- -0.068 ----- ----- ----- 0.241 RESID 16 (D): ----- 0.209 ----- ----- ----- 0.276 RESID 17 (A): ----- 0.124 ----- ----- ----- -0.355 RESID 18 (G): ----- ----- ----- ----- ----- 0.201 RESID 19 (C): ----- 0.710 ----- ----- ----- 0.374 RESID 20 (F): ----- 0.034 ----- ----- ----- 0.015 RESID 21 (C): ----- 0.005 ----- ----- ----- -0.065 RESID 22 (L): ----- -0.105 ----- ----- ----- 0.354 RESID 23 (P): ----- 0.080 ----- ----- ----- ----- RESID 24 (V): ----- 0.053 ----- ----- ----- 0.104 RESID 25 (G): ----- ----- ----- ----- ----- 0.168 RESID 26 (I): ----- -0.138 ----- ----- ----- 0.295 RESID 27 (V): ----- 0.206 ----- ----- ----- 0.347 RESID 28 (A): ----- -0.001 ----- ----- ----- -0.218 RESID 29 (G): ----- ----- ----- ----- ----- -0.380 RESID 30 (V): ----- -0.190 ----- ----- ----- 0.063 RESID 31 (C): ----- 0.134 ----- ----- ----- 0.207 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 35 Average Difference: -0.104 +/- 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: 0.359 ppm Count: 28 Average Difference: -0.061 +/- 0.360 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.625 0.100 RESID 2 (C): H 8.622 8.622 8.774 -0.152 RESID 3 (A): HA 3.964 3.964 4.205 -0.241 RESID 3 (A): H 8.124 8.124 7.963 0.161 RESID 4 (G): H 9.234 9.234 9.063 0.171 RESID 5 (K): HA 4.408 4.408 4.332 0.076 RESID 5 (K): H 6.842 6.842 7.697 -0.855 RESID 6 (S): HA 4.785 4.785 4.826 -0.041 RESID 6 (S): H 8.575 8.575 8.399 0.176 RESID 7 (C): HA 5.094 5.094 5.020 0.074 RESID 7 (C): H 8.023 8.023 8.456 -0.433 RESID 8 (N): HA 5.068 5.068 5.587 -0.519 RESID 8 (N): H 8.496 8.496 8.082 0.414 RESID 9 (I): HA 4.485 4.485 3.822 0.663 RESID 9 (I): H 8.298 8.298 8.943 -0.645 RESID 10 (L): HA 4.461 4.461 4.033 0.428 RESID 10 (L): H 8.291 8.291 7.706 0.585 RESID 11 (G): H 7.943 7.943 8.103 -0.160 RESID 12 (S): HA 4.602 4.602 4.314 0.288 RESID 12 (S): H 7.679 7.679 8.129 -0.450 RESID 13 (D): HA 5.099 5.099 5.149 -0.050 RESID 13 (D): H 8.288 8.288 7.957 0.331 RESID 14 (P): HA 4.748 4.748 4.529 0.219 RESID 15 (C): HA 4.727 4.727 4.816 -0.089 RESID 15 (C): H 8.626 8.626 8.349 0.277 RESID 16 (D): HA 4.725 4.725 4.556 0.169 RESID 16 (D): H 8.782 8.782 8.558 0.224 RESID 17 (A): HA 4.209 4.209 4.147 0.062 RESID 17 (A): H 8.142 8.142 8.334 -0.192 RESID 18 (G): H 8.691 8.691 8.518 0.173 RESID 19 (C): HA 5.527 5.527 4.771 0.756 RESID 19 (C): H 8.027 8.027 7.908 0.119 RESID 20 (F): HA 4.987 4.987 5.011 -0.024 RESID 20 (F): H 8.387 8.387 8.603 -0.216 RESID 21 (C): HA 4.612 4.612 4.605 0.007 RESID 21 (C): H 8.895 8.895 8.958 -0.063 RESID 22 (L): HA 4.953 4.953 5.041 -0.088 RESID 22 (L): H 9.023 9.023 8.606 0.417 RESID 23 (P): HA 4.597 4.597 4.544 0.053 RESID 24 (V): HA 4.439 4.439 4.291 0.148 RESID 24 (V): H 8.829 8.829 8.919 -0.090 RESID 25 (G): H 8.070 8.070 7.881 0.189 RESID 26 (I): HA 4.070 4.070 4.227 -0.157 RESID 26 (I): H 8.317 8.317 7.998 0.319 RESID 27 (V): HA 4.531 4.531 4.353 0.178 RESID 27 (V): H 8.045 8.045 7.750 0.295 RESID 28 (A): HA 4.867 4.867 4.848 0.019 RESID 28 (A): H 7.707 7.707 7.908 -0.201 RESID 29 (G): H 8.317 8.317 8.943 -0.626 RESID 30 (V): HA 4.840 4.840 5.018 -0.178 RESID 30 (V): H 8.832 8.832 8.785 0.047 RESID 31 (C): HA 5.030 5.030 4.952 0.078 RESID 31 (C): H 9.092 9.092 8.925 0.167 N HA C CA CB H RESID 3 (A): ----- -0.241 ----- ----- ----- 0.161 RESID 4 (G): ----- ----- ----- ----- ----- 0.171 RESID 5 (K): ----- 0.076 ----- ----- ----- -0.855 RESID 6 (S): ----- -0.041 ----- ----- ----- 0.176 RESID 7 (C): ----- 0.074 ----- ----- ----- -0.433 RESID 8 (N): ----- -0.519 ----- ----- ----- 0.414 RESID 9 (I): ----- 0.663 ----- ----- ----- -0.645 RESID 10 (L): ----- 0.428 ----- ----- ----- 0.585 RESID 11 (G): ----- ----- ----- ----- ----- -0.160 RESID 12 (S): ----- 0.288 ----- ----- ----- -0.450 RESID 13 (D): ----- -0.050 ----- ----- ----- 0.331 RESID 14 (P): ----- 0.219 ----- ----- ----- ----- RESID 15 (C): ----- -0.089 ----- ----- ----- 0.277 RESID 16 (D): ----- 0.169 ----- ----- ----- 0.224 RESID 17 (A): ----- 0.062 ----- ----- ----- -0.192 RESID 18 (G): ----- ----- ----- ----- ----- 0.173 RESID 19 (C): ----- 0.756 ----- ----- ----- 0.119 RESID 20 (F): ----- -0.024 ----- ----- ----- -0.216 RESID 21 (C): ----- 0.007 ----- ----- ----- -0.063 RESID 22 (L): ----- -0.088 ----- ----- ----- 0.417 RESID 23 (P): ----- 0.053 ----- ----- ----- ----- RESID 24 (V): ----- 0.148 ----- ----- ----- -0.090 RESID 25 (G): ----- ----- ----- ----- ----- 0.189 RESID 26 (I): ----- -0.157 ----- ----- ----- 0.319 RESID 27 (V): ----- 0.178 ----- ----- ----- 0.295 RESID 28 (A): ----- 0.019 ----- ----- ----- -0.201 RESID 29 (G): ----- ----- ----- ----- ----- -0.626 RESID 30 (V): ----- -0.178 ----- ----- ----- 0.047 RESID 31 (C): ----- 0.078 ----- ----- ----- 0.167 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: 35 Average Difference: -0.094 +/- 0.349 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: 0.350 ppm Count: 28 Average Difference: 0.001 +/- 0.356 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.671 0.054 RESID 2 (C): H 8.622 8.622 8.362 0.260 RESID 3 (A): HA 3.964 3.964 4.251 -0.287 RESID 3 (A): H 8.124 8.124 7.804 0.320 RESID 4 (G): H 9.234 9.234 8.724 0.510 RESID 5 (K): HA 4.408 4.408 4.252 0.156 RESID 5 (K): H 6.842 6.842 7.705 -0.863 RESID 6 (S): HA 4.785 4.785 4.960 -0.175 RESID 6 (S): H 8.575 8.575 8.431 0.144 RESID 7 (C): HA 5.094 5.094 4.997 0.097 RESID 7 (C): H 8.023 8.023 9.197 -1.174 RESID 8 (N): HA 5.068 5.068 5.371 -0.303 RESID 8 (N): H 8.496 8.496 7.985 0.511 RESID 9 (I): HA 4.485 4.485 3.791 0.694 RESID 9 (I): H 8.298 8.298 8.822 -0.524 RESID 10 (L): HA 4.461 4.461 4.045 0.416 RESID 10 (L): H 8.291 8.291 7.902 0.389 RESID 11 (G): H 7.943 7.943 8.058 -0.115 RESID 12 (S): HA 4.602 4.602 4.351 0.251 RESID 12 (S): H 7.679 7.679 8.184 -0.505 RESID 13 (D): HA 5.099 5.099 5.123 -0.024 RESID 13 (D): H 8.288 8.288 8.481 -0.193 RESID 14 (P): HA 4.748 4.748 4.467 0.281 RESID 15 (C): HA 4.727 4.727 4.693 0.034 RESID 15 (C): H 8.626 8.626 8.353 0.273 RESID 16 (D): HA 4.725 4.725 4.521 0.204 RESID 16 (D): H 8.782 8.782 8.331 0.451 RESID 17 (A): HA 4.209 4.209 4.075 0.134 RESID 17 (A): H 8.142 8.142 8.521 -0.379 RESID 18 (G): H 8.691 8.691 8.522 0.169 RESID 19 (C): HA 5.527 5.527 4.785 0.742 RESID 19 (C): H 8.027 8.027 8.065 -0.038 RESID 20 (F): HA 4.987 4.987 5.029 -0.042 RESID 20 (F): H 8.387 8.387 8.233 0.154 RESID 21 (C): HA 4.612 4.612 4.556 0.056 RESID 21 (C): H 8.895 8.895 8.979 -0.084 RESID 22 (L): HA 4.953 4.953 5.070 -0.117 RESID 22 (L): H 9.023 9.023 8.710 0.313 RESID 23 (P): HA 4.597 4.597 4.509 0.088 RESID 24 (V): HA 4.439 4.439 4.382 0.057 RESID 24 (V): H 8.829 8.829 8.638 0.191 RESID 25 (G): H 8.070 8.070 7.934 0.136 RESID 26 (I): HA 4.070 4.070 4.223 -0.153 RESID 26 (I): H 8.317 8.317 7.980 0.337 RESID 27 (V): HA 4.531 4.531 4.370 0.161 RESID 27 (V): H 8.045 8.045 7.747 0.298 RESID 28 (A): HA 4.867 4.867 4.683 0.184 RESID 28 (A): H 7.707 7.707 7.987 -0.280 RESID 29 (G): H 8.317 8.317 8.531 -0.214 RESID 30 (V): HA 4.840 4.840 5.348 -0.508 RESID 30 (V): H 8.832 8.832 8.839 -0.007 RESID 31 (C): HA 5.030 5.030 4.947 0.083 RESID 31 (C): H 9.092 9.092 8.846 0.246 N HA C CA CB H RESID 3 (A): ----- -0.287 ----- ----- ----- 0.320 RESID 4 (G): ----- ----- ----- ----- ----- 0.510 RESID 5 (K): ----- 0.156 ----- ----- ----- -0.863 RESID 6 (S): ----- -0.175 ----- ----- ----- 0.144 RESID 7 (C): ----- 0.097 ----- ----- ----- -1.174 RESID 8 (N): ----- -0.303 ----- ----- ----- 0.511 RESID 9 (I): ----- 0.694 ----- ----- ----- -0.524 RESID 10 (L): ----- 0.416 ----- ----- ----- 0.389 RESID 11 (G): ----- ----- ----- ----- ----- -0.115 RESID 12 (S): ----- 0.251 ----- ----- ----- -0.505 RESID 13 (D): ----- -0.024 ----- ----- ----- -0.193 RESID 14 (P): ----- 0.281 ----- ----- ----- ----- RESID 15 (C): ----- 0.034 ----- ----- ----- 0.273 RESID 16 (D): ----- 0.204 ----- ----- ----- 0.451 RESID 17 (A): ----- 0.134 ----- ----- ----- -0.379 RESID 18 (G): ----- ----- ----- ----- ----- 0.169 RESID 19 (C): ----- 0.742 ----- ----- ----- -0.038 RESID 20 (F): ----- -0.042 ----- ----- ----- 0.154 RESID 21 (C): ----- 0.056 ----- ----- ----- -0.084 RESID 22 (L): ----- -0.117 ----- ----- ----- 0.313 RESID 23 (P): ----- 0.088 ----- ----- ----- ----- RESID 24 (V): ----- 0.057 ----- ----- ----- 0.191 RESID 25 (G): ----- ----- ----- ----- ----- 0.136 RESID 26 (I): ----- -0.153 ----- ----- ----- 0.337 RESID 27 (V): ----- 0.161 ----- ----- ----- 0.298 RESID 28 (A): ----- 0.184 ----- ----- ----- -0.280 RESID 29 (G): ----- ----- ----- ----- ----- -0.214 RESID 30 (V): ----- -0.508 ----- ----- ----- -0.007 RESID 31 (C): ----- 0.083 ----- ----- ----- 0.246 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: 35 Average Difference: -0.105 +/- 0.369 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: 0.405 ppm Count: 28 Average Difference: -0.012 +/- 0.412 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.863 -0.138 RESID 2 (C): H 8.622 8.622 8.799 -0.177 RESID 3 (A): HA 3.964 3.964 3.915 0.049 RESID 3 (A): H 8.124 8.124 7.938 0.186 RESID 4 (G): H 9.234 9.234 9.096 0.138 RESID 5 (K): HA 4.408 4.408 4.175 0.233 RESID 5 (K): H 6.842 6.842 7.622 -0.780 RESID 6 (S): HA 4.785 4.785 4.808 -0.023 RESID 6 (S): H 8.575 8.575 8.399 0.176 RESID 7 (C): HA 5.094 5.094 5.128 -0.034 RESID 7 (C): H 8.023 8.023 8.889 -0.866 RESID 8 (N): HA 5.068 5.068 5.543 -0.475 RESID 8 (N): H 8.496 8.496 8.280 0.216 RESID 9 (I): HA 4.485 4.485 3.859 0.626 RESID 9 (I): H 8.298 8.298 8.851 -0.553 RESID 10 (L): HA 4.461 4.461 4.022 0.439 RESID 10 (L): H 8.291 8.291 7.713 0.578 RESID 11 (G): H 7.943 7.943 7.933 0.010 RESID 12 (S): HA 4.602 4.602 4.376 0.226 RESID 12 (S): H 7.679 7.679 8.205 -0.526 RESID 13 (D): HA 5.099 5.099 5.161 -0.062 RESID 13 (D): H 8.288 8.288 8.532 -0.244 RESID 14 (P): HA 4.748 4.748 4.528 0.220 RESID 15 (C): HA 4.727 4.727 4.748 -0.021 RESID 15 (C): H 8.626 8.626 8.260 0.366 RESID 16 (D): HA 4.725 4.725 4.540 0.185 RESID 16 (D): H 8.782 8.782 8.557 0.225 RESID 17 (A): HA 4.209 4.209 4.106 0.103 RESID 17 (A): H 8.142 8.142 8.518 -0.376 RESID 18 (G): H 8.691 8.691 8.435 0.256 RESID 19 (C): HA 5.527 5.527 4.825 0.702 RESID 19 (C): H 8.027 8.027 7.895 0.132 RESID 20 (F): HA 4.987 4.987 4.958 0.029 RESID 20 (F): H 8.387 8.387 8.275 0.112 RESID 21 (C): HA 4.612 4.612 4.669 -0.057 RESID 21 (C): H 8.895 8.895 8.873 0.022 RESID 22 (L): HA 4.953 4.953 5.058 -0.105 RESID 22 (L): H 9.023 9.023 8.847 0.176 RESID 23 (P): HA 4.597 4.597 4.551 0.046 RESID 24 (V): HA 4.439 4.439 4.287 0.152 RESID 24 (V): H 8.829 8.829 8.889 -0.060 RESID 25 (G): H 8.070 8.070 7.886 0.184 RESID 26 (I): HA 4.070 4.070 4.223 -0.153 RESID 26 (I): H 8.317 8.317 8.002 0.315 RESID 27 (V): HA 4.531 4.531 4.344 0.187 RESID 27 (V): H 8.045 8.045 7.741 0.304 RESID 28 (A): HA 4.867 4.867 4.761 0.106 RESID 28 (A): H 7.707 7.707 7.911 -0.204 RESID 29 (G): H 8.317 8.317 8.946 -0.629 RESID 30 (V): HA 4.840 4.840 5.167 -0.327 RESID 30 (V): H 8.832 8.832 8.784 0.048 RESID 31 (C): HA 5.030 5.030 4.976 0.054 RESID 31 (C): H 9.092 9.092 8.922 0.170 N HA C CA CB H RESID 3 (A): ----- 0.049 ----- ----- ----- 0.186 RESID 4 (G): ----- ----- ----- ----- ----- 0.138 RESID 5 (K): ----- 0.233 ----- ----- ----- -0.780 RESID 6 (S): ----- -0.023 ----- ----- ----- 0.176 RESID 7 (C): ----- -0.034 ----- ----- ----- -0.866 RESID 8 (N): ----- -0.475 ----- ----- ----- 0.216 RESID 9 (I): ----- 0.626 ----- ----- ----- -0.553 RESID 10 (L): ----- 0.439 ----- ----- ----- 0.578 RESID 11 (G): ----- ----- ----- ----- ----- 0.010 RESID 12 (S): ----- 0.226 ----- ----- ----- -0.526 RESID 13 (D): ----- -0.062 ----- ----- ----- -0.244 RESID 14 (P): ----- 0.220 ----- ----- ----- ----- RESID 15 (C): ----- -0.021 ----- ----- ----- 0.366 RESID 16 (D): ----- 0.185 ----- ----- ----- 0.225 RESID 17 (A): ----- 0.103 ----- ----- ----- -0.376 RESID 18 (G): ----- ----- ----- ----- ----- 0.256 RESID 19 (C): ----- 0.702 ----- ----- ----- 0.132 RESID 20 (F): ----- 0.029 ----- ----- ----- 0.112 RESID 21 (C): ----- -0.057 ----- ----- ----- 0.022 RESID 22 (L): ----- -0.105 ----- ----- ----- 0.176 RESID 23 (P): ----- 0.046 ----- ----- ----- ----- RESID 24 (V): ----- 0.152 ----- ----- ----- -0.060 RESID 25 (G): ----- ----- ----- ----- ----- 0.184 RESID 26 (I): ----- -0.153 ----- ----- ----- 0.315 RESID 27 (V): ----- 0.187 ----- ----- ----- 0.304 RESID 28 (A): ----- 0.106 ----- ----- ----- -0.204 RESID 29 (G): ----- ----- ----- ----- ----- -0.629 RESID 30 (V): ----- -0.327 ----- ----- ----- 0.048 RESID 31 (C): ----- 0.054 ----- ----- ----- 0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 35 Average Difference: -0.108 +/- 0.349 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: 0.361 ppm Count: 28 Average Difference: 0.029 +/- 0.366 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 5.022 -0.297 RESID 2 (C): H 8.622 8.622 8.426 0.196 RESID 3 (A): HA 3.964 3.964 3.924 0.040 RESID 3 (A): H 8.124 8.124 7.826 0.298 RESID 4 (G): H 9.234 9.234 9.083 0.151 RESID 5 (K): HA 4.408 4.408 4.263 0.145 RESID 5 (K): H 6.842 6.842 7.506 -0.664 RESID 6 (S): HA 4.785 4.785 4.929 -0.144 RESID 6 (S): H 8.575 8.575 8.393 0.182 RESID 7 (C): HA 5.094 5.094 5.078 0.016 RESID 7 (C): H 8.023 8.023 8.799 -0.776 RESID 8 (N): HA 5.068 5.068 5.334 -0.266 RESID 8 (N): H 8.496 8.496 8.208 0.288 RESID 9 (I): HA 4.485 4.485 3.845 0.640 RESID 9 (I): H 8.298 8.298 8.855 -0.557 RESID 10 (L): HA 4.461 4.461 4.047 0.414 RESID 10 (L): H 8.291 8.291 7.973 0.318 RESID 11 (G): H 7.943 7.943 7.996 -0.053 RESID 12 (S): HA 4.602 4.602 4.371 0.231 RESID 12 (S): H 7.679 7.679 8.193 -0.514 RESID 13 (D): HA 5.099 5.099 5.155 -0.056 RESID 13 (D): H 8.288 8.288 8.530 -0.242 RESID 14 (P): HA 4.748 4.748 4.508 0.240 RESID 15 (C): HA 4.727 4.727 4.746 -0.019 RESID 15 (C): H 8.626 8.626 8.309 0.317 RESID 16 (D): HA 4.725 4.725 4.521 0.204 RESID 16 (D): H 8.782 8.782 8.556 0.226 RESID 17 (A): HA 4.209 4.209 4.090 0.119 RESID 17 (A): H 8.142 8.142 8.507 -0.365 RESID 18 (G): H 8.691 8.691 8.463 0.228 RESID 19 (C): HA 5.527 5.527 4.766 0.761 RESID 19 (C): H 8.027 8.027 7.909 0.118 RESID 20 (F): HA 4.987 4.987 4.976 0.011 RESID 20 (F): H 8.387 8.387 8.345 0.042 RESID 21 (C): HA 4.612 4.612 4.708 -0.096 RESID 21 (C): H 8.895 8.895 8.874 0.021 RESID 22 (L): HA 4.953 4.953 5.076 -0.123 RESID 22 (L): H 9.023 9.023 8.890 0.133 RESID 23 (P): HA 4.597 4.597 4.545 0.052 RESID 24 (V): HA 4.439 4.439 4.322 0.117 RESID 24 (V): H 8.829 8.829 8.690 0.139 RESID 25 (G): H 8.070 8.070 7.935 0.135 RESID 26 (I): HA 4.070 4.070 4.205 -0.135 RESID 26 (I): H 8.317 8.317 8.074 0.243 RESID 27 (V): HA 4.531 4.531 4.443 0.088 RESID 27 (V): H 8.045 8.045 7.704 0.341 RESID 28 (A): HA 4.867 4.867 4.788 0.079 RESID 28 (A): H 7.707 7.707 7.869 -0.162 RESID 29 (G): H 8.317 8.317 8.709 -0.392 RESID 30 (V): HA 4.840 4.840 5.054 -0.214 RESID 30 (V): H 8.832 8.832 8.787 0.045 RESID 31 (C): HA 5.030 5.030 4.972 0.058 RESID 31 (C): H 9.092 9.092 8.720 0.372 N HA C CA CB H RESID 3 (A): ----- 0.040 ----- ----- ----- 0.298 RESID 4 (G): ----- ----- ----- ----- ----- 0.151 RESID 5 (K): ----- 0.145 ----- ----- ----- -0.664 RESID 6 (S): ----- -0.144 ----- ----- ----- 0.182 RESID 7 (C): ----- 0.016 ----- ----- ----- -0.776 RESID 8 (N): ----- -0.266 ----- ----- ----- 0.288 RESID 9 (I): ----- 0.640 ----- ----- ----- -0.557 RESID 10 (L): ----- 0.414 ----- ----- ----- 0.318 RESID 11 (G): ----- ----- ----- ----- ----- -0.053 RESID 12 (S): ----- 0.231 ----- ----- ----- -0.514 RESID 13 (D): ----- -0.056 ----- ----- ----- -0.242 RESID 14 (P): ----- 0.240 ----- ----- ----- ----- RESID 15 (C): ----- -0.019 ----- ----- ----- 0.317 RESID 16 (D): ----- 0.204 ----- ----- ----- 0.226 RESID 17 (A): ----- 0.119 ----- ----- ----- -0.365 RESID 18 (G): ----- ----- ----- ----- ----- 0.228 RESID 19 (C): ----- 0.761 ----- ----- ----- 0.118 RESID 20 (F): ----- 0.011 ----- ----- ----- 0.042 RESID 21 (C): ----- -0.096 ----- ----- ----- 0.021 RESID 22 (L): ----- -0.123 ----- ----- ----- 0.133 RESID 23 (P): ----- 0.052 ----- ----- ----- ----- RESID 24 (V): ----- 0.117 ----- ----- ----- 0.139 RESID 25 (G): ----- ----- ----- ----- ----- 0.135 RESID 26 (I): ----- -0.135 ----- ----- ----- 0.243 RESID 27 (V): ----- 0.088 ----- ----- ----- 0.341 RESID 28 (A): ----- 0.079 ----- ----- ----- -0.162 RESID 29 (G): ----- ----- ----- ----- ----- -0.392 RESID 30 (V): ----- -0.214 ----- ----- ----- 0.045 RESID 31 (C): ----- 0.058 ----- ----- ----- 0.372 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 35 Average Difference: -0.096 +/- 0.354 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: 0.325 ppm Count: 28 Average Difference: -0.002 +/- 0.330 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.787 -0.062 RESID 2 (C): H 8.622 8.622 8.367 0.255 RESID 3 (A): HA 3.964 3.964 3.886 0.078 RESID 3 (A): H 8.124 8.124 7.850 0.274 RESID 4 (G): H 9.234 9.234 9.038 0.196 RESID 5 (K): HA 4.408 4.408 4.292 0.116 RESID 5 (K): H 6.842 6.842 7.571 -0.729 RESID 6 (S): HA 4.785 4.785 4.981 -0.196 RESID 6 (S): H 8.575 8.575 8.381 0.194 RESID 7 (C): HA 5.094 5.094 5.151 -0.057 RESID 7 (C): H 8.023 8.023 8.819 -0.796 RESID 8 (N): HA 5.068 5.068 5.530 -0.462 RESID 8 (N): H 8.496 8.496 8.157 0.339 RESID 9 (I): HA 4.485 4.485 3.732 0.753 RESID 9 (I): H 8.298 8.298 8.821 -0.523 RESID 10 (L): HA 4.461 4.461 3.997 0.464 RESID 10 (L): H 8.291 8.291 7.732 0.559 RESID 11 (G): H 7.943 7.943 7.959 -0.016 RESID 12 (S): HA 4.602 4.602 4.377 0.225 RESID 12 (S): H 7.679 7.679 8.195 -0.516 RESID 13 (D): HA 5.099 5.099 5.158 -0.059 RESID 13 (D): H 8.288 8.288 8.553 -0.265 RESID 14 (P): HA 4.748 4.748 4.536 0.212 RESID 15 (C): HA 4.727 4.727 4.755 -0.028 RESID 15 (C): H 8.626 8.626 8.281 0.345 RESID 16 (D): HA 4.725 4.725 4.541 0.184 RESID 16 (D): H 8.782 8.782 8.550 0.232 RESID 17 (A): HA 4.209 4.209 4.092 0.117 RESID 17 (A): H 8.142 8.142 8.500 -0.358 RESID 18 (G): H 8.691 8.691 8.453 0.238 RESID 19 (C): HA 5.527 5.527 4.833 0.694 RESID 19 (C): H 8.027 8.027 7.906 0.121 RESID 20 (F): HA 4.987 4.987 4.986 0.001 RESID 20 (F): H 8.387 8.387 8.497 -0.110 RESID 21 (C): HA 4.612 4.612 4.677 -0.065 RESID 21 (C): H 8.895 8.895 8.871 0.024 RESID 22 (L): HA 4.953 4.953 5.066 -0.113 RESID 22 (L): H 9.023 9.023 8.936 0.087 RESID 23 (P): HA 4.597 4.597 4.538 0.059 RESID 24 (V): HA 4.439 4.439 4.335 0.104 RESID 24 (V): H 8.829 8.829 8.793 0.036 RESID 25 (G): H 8.070 8.070 7.925 0.145 RESID 26 (I): HA 4.070 4.070 4.221 -0.151 RESID 26 (I): H 8.317 8.317 8.019 0.298 RESID 27 (V): HA 4.531 4.531 4.372 0.159 RESID 27 (V): H 8.045 8.045 7.701 0.344 RESID 28 (A): HA 4.867 4.867 4.834 0.033 RESID 28 (A): H 7.707 7.707 7.848 -0.141 RESID 29 (G): H 8.317 8.317 8.874 -0.557 RESID 30 (V): HA 4.840 4.840 5.049 -0.209 RESID 30 (V): H 8.832 8.832 8.795 0.037 RESID 31 (C): HA 5.030 5.030 4.993 0.037 RESID 31 (C): H 9.092 9.092 8.786 0.306 N HA C CA CB H RESID 3 (A): ----- 0.078 ----- ----- ----- 0.274 RESID 4 (G): ----- ----- ----- ----- ----- 0.196 RESID 5 (K): ----- 0.116 ----- ----- ----- -0.729 RESID 6 (S): ----- -0.196 ----- ----- ----- 0.194 RESID 7 (C): ----- -0.057 ----- ----- ----- -0.796 RESID 8 (N): ----- -0.462 ----- ----- ----- 0.339 RESID 9 (I): ----- 0.753 ----- ----- ----- -0.523 RESID 10 (L): ----- 0.464 ----- ----- ----- 0.559 RESID 11 (G): ----- ----- ----- ----- ----- -0.016 RESID 12 (S): ----- 0.225 ----- ----- ----- -0.516 RESID 13 (D): ----- -0.059 ----- ----- ----- -0.265 RESID 14 (P): ----- 0.212 ----- ----- ----- ----- RESID 15 (C): ----- -0.028 ----- ----- ----- 0.345 RESID 16 (D): ----- 0.184 ----- ----- ----- 0.232 RESID 17 (A): ----- 0.117 ----- ----- ----- -0.358 RESID 18 (G): ----- ----- ----- ----- ----- 0.238 RESID 19 (C): ----- 0.694 ----- ----- ----- 0.121 RESID 20 (F): ----- 0.001 ----- ----- ----- -0.110 RESID 21 (C): ----- -0.065 ----- ----- ----- 0.024 RESID 22 (L): ----- -0.113 ----- ----- ----- 0.087 RESID 23 (P): ----- 0.059 ----- ----- ----- ----- RESID 24 (V): ----- 0.104 ----- ----- ----- 0.036 RESID 25 (G): ----- ----- ----- ----- ----- 0.145 RESID 26 (I): ----- -0.151 ----- ----- ----- 0.298 RESID 27 (V): ----- 0.159 ----- ----- ----- 0.344 RESID 28 (A): ----- 0.033 ----- ----- ----- -0.141 RESID 29 (G): ----- ----- ----- ----- ----- -0.557 RESID 30 (V): ----- -0.209 ----- ----- ----- 0.037 RESID 31 (C): ----- 0.037 ----- ----- ----- 0.306 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 35 Average Difference: -0.094 +/- 0.361 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: 0.352 ppm Count: 28 Average Difference: -0.001 +/- 0.358 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 5.045 -0.320 RESID 2 (C): H 8.622 8.622 8.222 0.400 RESID 3 (A): HA 3.964 3.964 4.285 -0.321 RESID 3 (A): H 8.124 8.124 7.971 0.153 RESID 4 (G): H 9.234 9.234 9.018 0.216 RESID 5 (K): HA 4.408 4.408 4.341 0.067 RESID 5 (K): H 6.842 6.842 7.798 -0.956 RESID 6 (S): HA 4.785 4.785 5.044 -0.259 RESID 6 (S): H 8.575 8.575 8.388 0.187 RESID 7 (C): HA 5.094 5.094 5.234 -0.140 RESID 7 (C): H 8.023 8.023 8.850 -0.827 RESID 8 (N): HA 5.068 5.068 5.548 -0.480 RESID 8 (N): H 8.496 8.496 8.164 0.333 RESID 9 (I): HA 4.485 4.485 3.725 0.760 RESID 9 (I): H 8.298 8.298 8.838 -0.540 RESID 10 (L): HA 4.461 4.461 3.999 0.462 RESID 10 (L): H 8.291 8.291 7.712 0.580 RESID 11 (G): H 7.943 7.943 7.994 -0.051 RESID 12 (S): HA 4.602 4.602 4.369 0.233 RESID 12 (S): H 7.679 7.679 8.200 -0.521 RESID 13 (D): HA 5.099 5.099 5.157 -0.058 RESID 13 (D): H 8.288 8.288 8.515 -0.227 RESID 14 (P): HA 4.748 4.748 4.492 0.256 RESID 15 (C): HA 4.727 4.727 4.747 -0.020 RESID 15 (C): H 8.626 8.626 8.261 0.365 RESID 16 (D): HA 4.725 4.725 4.545 0.180 RESID 16 (D): H 8.782 8.782 8.592 0.190 RESID 17 (A): HA 4.209 4.209 4.149 0.060 RESID 17 (A): H 8.142 8.142 8.349 -0.207 RESID 18 (G): H 8.691 8.691 8.471 0.220 RESID 19 (C): HA 5.527 5.527 4.723 0.804 RESID 19 (C): H 8.027 8.027 7.857 0.170 RESID 20 (F): HA 4.987 4.987 4.995 -0.008 RESID 20 (F): H 8.387 8.387 8.627 -0.240 RESID 21 (C): HA 4.612 4.612 4.663 -0.051 RESID 21 (C): H 8.895 8.895 8.885 0.010 RESID 22 (L): HA 4.953 4.953 5.058 -0.105 RESID 22 (L): H 9.023 9.023 8.827 0.196 RESID 23 (P): HA 4.597 4.597 4.527 0.070 RESID 24 (V): HA 4.439 4.439 4.326 0.113 RESID 24 (V): H 8.829 8.829 8.807 0.022 RESID 25 (G): H 8.070 8.070 7.904 0.166 RESID 26 (I): HA 4.070 4.070 4.233 -0.163 RESID 26 (I): H 8.317 8.317 7.981 0.336 RESID 27 (V): HA 4.531 4.531 4.391 0.140 RESID 27 (V): H 8.045 8.045 7.741 0.304 RESID 28 (A): HA 4.867 4.867 4.815 0.052 RESID 28 (A): H 7.707 7.707 7.897 -0.190 RESID 29 (G): H 8.317 8.317 8.876 -0.559 RESID 30 (V): HA 4.840 4.840 4.999 -0.159 RESID 30 (V): H 8.832 8.832 8.922 -0.090 RESID 31 (C): HA 5.030 5.030 5.080 -0.050 RESID 31 (C): H 9.092 9.092 8.529 0.563 N HA C CA CB H RESID 3 (A): ----- -0.321 ----- ----- ----- 0.153 RESID 4 (G): ----- ----- ----- ----- ----- 0.216 RESID 5 (K): ----- 0.067 ----- ----- ----- -0.956 RESID 6 (S): ----- -0.259 ----- ----- ----- 0.187 RESID 7 (C): ----- -0.140 ----- ----- ----- -0.827 RESID 8 (N): ----- -0.480 ----- ----- ----- 0.333 RESID 9 (I): ----- 0.760 ----- ----- ----- -0.540 RESID 10 (L): ----- 0.462 ----- ----- ----- 0.580 RESID 11 (G): ----- ----- ----- ----- ----- -0.051 RESID 12 (S): ----- 0.233 ----- ----- ----- -0.521 RESID 13 (D): ----- -0.058 ----- ----- ----- -0.227 RESID 14 (P): ----- 0.256 ----- ----- ----- ----- RESID 15 (C): ----- -0.020 ----- ----- ----- 0.365 RESID 16 (D): ----- 0.180 ----- ----- ----- 0.190 RESID 17 (A): ----- 0.060 ----- ----- ----- -0.207 RESID 18 (G): ----- ----- ----- ----- ----- 0.220 RESID 19 (C): ----- 0.804 ----- ----- ----- 0.170 RESID 20 (F): ----- -0.008 ----- ----- ----- -0.240 RESID 21 (C): ----- -0.051 ----- ----- ----- 0.010 RESID 22 (L): ----- -0.105 ----- ----- ----- 0.196 RESID 23 (P): ----- 0.070 ----- ----- ----- ----- RESID 24 (V): ----- 0.113 ----- ----- ----- 0.022 RESID 25 (G): ----- ----- ----- ----- ----- 0.166 RESID 26 (I): ----- -0.163 ----- ----- ----- 0.336 RESID 27 (V): ----- 0.140 ----- ----- ----- 0.304 RESID 28 (A): ----- 0.052 ----- ----- ----- -0.190 RESID 29 (G): ----- ----- ----- ----- ----- -0.559 RESID 30 (V): ----- -0.159 ----- ----- ----- -0.090 RESID 31 (C): ----- -0.050 ----- ----- ----- 0.563 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 35 Average Difference: -0.066 +/- 0.374 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: 0.388 ppm Count: 28 Average Difference: -0.000 +/- 0.395 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.891 -0.166 RESID 2 (C): H 8.622 8.622 8.607 0.015 RESID 3 (A): HA 3.964 3.964 3.877 0.087 RESID 3 (A): H 8.124 8.124 7.872 0.252 RESID 4 (G): H 9.234 9.234 9.142 0.092 RESID 5 (K): HA 4.408 4.408 4.212 0.196 RESID 5 (K): H 6.842 6.842 7.565 -0.723 RESID 6 (S): HA 4.785 4.785 4.889 -0.104 RESID 6 (S): H 8.575 8.575 8.397 0.178 RESID 7 (C): HA 5.094 5.094 4.986 0.108 RESID 7 (C): H 8.023 8.023 8.868 -0.845 RESID 8 (N): HA 5.068 5.068 5.316 -0.248 RESID 8 (N): H 8.496 8.496 8.073 0.423 RESID 9 (I): HA 4.485 4.485 3.868 0.617 RESID 9 (I): H 8.298 8.298 8.863 -0.565 RESID 10 (L): HA 4.461 4.461 4.043 0.418 RESID 10 (L): H 8.291 8.291 7.918 0.373 RESID 11 (G): H 7.943 7.943 7.986 -0.043 RESID 12 (S): HA 4.602 4.602 4.376 0.226 RESID 12 (S): H 7.679 7.679 8.180 -0.501 RESID 13 (D): HA 5.099 5.099 5.152 -0.053 RESID 13 (D): H 8.288 8.288 8.526 -0.238 RESID 14 (P): HA 4.748 4.748 4.509 0.239 RESID 15 (C): HA 4.727 4.727 4.734 -0.007 RESID 15 (C): H 8.626 8.626 8.306 0.320 RESID 16 (D): HA 4.725 4.725 4.531 0.194 RESID 16 (D): H 8.782 8.782 8.552 0.230 RESID 17 (A): HA 4.209 4.209 4.092 0.117 RESID 17 (A): H 8.142 8.142 8.525 -0.383 RESID 18 (G): H 8.691 8.691 8.450 0.241 RESID 19 (C): HA 5.527 5.527 4.817 0.710 RESID 19 (C): H 8.027 8.027 7.926 0.101 RESID 20 (F): HA 4.987 4.987 4.976 0.011 RESID 20 (F): H 8.387 8.387 8.314 0.073 RESID 21 (C): HA 4.612 4.612 4.675 -0.063 RESID 21 (C): H 8.895 8.895 8.892 0.003 RESID 22 (L): HA 4.953 4.953 5.076 -0.123 RESID 22 (L): H 9.023 9.023 8.889 0.134 RESID 23 (P): HA 4.597 4.597 4.515 0.082 RESID 24 (V): HA 4.439 4.439 4.307 0.132 RESID 24 (V): H 8.829 8.829 8.764 0.065 RESID 25 (G): H 8.070 8.070 7.981 0.089 RESID 26 (I): HA 4.070 4.070 4.253 -0.183 RESID 26 (I): H 8.317 8.317 8.009 0.308 RESID 27 (V): HA 4.531 4.531 4.407 0.124 RESID 27 (V): H 8.045 8.045 7.722 0.323 RESID 28 (A): HA 4.867 4.867 4.795 0.072 RESID 28 (A): H 7.707 7.707 7.824 -0.117 RESID 29 (G): H 8.317 8.317 8.788 -0.471 RESID 30 (V): HA 4.840 4.840 5.102 -0.262 RESID 30 (V): H 8.832 8.832 8.936 -0.104 RESID 31 (C): HA 5.030 5.030 4.962 0.068 RESID 31 (C): H 9.092 9.092 8.905 0.187 N HA C CA CB H RESID 3 (A): ----- 0.087 ----- ----- ----- 0.252 RESID 4 (G): ----- ----- ----- ----- ----- 0.092 RESID 5 (K): ----- 0.196 ----- ----- ----- -0.723 RESID 6 (S): ----- -0.104 ----- ----- ----- 0.178 RESID 7 (C): ----- 0.108 ----- ----- ----- -0.845 RESID 8 (N): ----- -0.248 ----- ----- ----- 0.423 RESID 9 (I): ----- 0.617 ----- ----- ----- -0.565 RESID 10 (L): ----- 0.418 ----- ----- ----- 0.373 RESID 11 (G): ----- ----- ----- ----- ----- -0.043 RESID 12 (S): ----- 0.226 ----- ----- ----- -0.501 RESID 13 (D): ----- -0.053 ----- ----- ----- -0.238 RESID 14 (P): ----- 0.239 ----- ----- ----- ----- RESID 15 (C): ----- -0.007 ----- ----- ----- 0.320 RESID 16 (D): ----- 0.194 ----- ----- ----- 0.230 RESID 17 (A): ----- 0.117 ----- ----- ----- -0.383 RESID 18 (G): ----- ----- ----- ----- ----- 0.241 RESID 19 (C): ----- 0.710 ----- ----- ----- 0.101 RESID 20 (F): ----- 0.011 ----- ----- ----- 0.073 RESID 21 (C): ----- -0.063 ----- ----- ----- 0.003 RESID 22 (L): ----- -0.123 ----- ----- ----- 0.134 RESID 23 (P): ----- 0.082 ----- ----- ----- ----- RESID 24 (V): ----- 0.132 ----- ----- ----- 0.065 RESID 25 (G): ----- ----- ----- ----- ----- 0.089 RESID 26 (I): ----- -0.183 ----- ----- ----- 0.308 RESID 27 (V): ----- 0.124 ----- ----- ----- 0.323 RESID 28 (A): ----- 0.072 ----- ----- ----- -0.117 RESID 29 (G): ----- ----- ----- ----- ----- -0.471 RESID 30 (V): ----- -0.262 ----- ----- ----- -0.104 RESID 31 (C): ----- 0.068 ----- ----- ----- 0.187 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 35 Average Difference: -0.105 +/- 0.358 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: 0.337 ppm Count: 28 Average Difference: 0.021 +/- 0.342 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.986 -0.261 RESID 2 (C): H 8.622 8.622 8.437 0.185 RESID 3 (A): HA 3.964 3.964 3.900 0.064 RESID 3 (A): H 8.124 8.124 7.841 0.283 RESID 4 (G): H 9.234 9.234 9.069 0.165 RESID 5 (K): HA 4.408 4.408 4.120 0.288 RESID 5 (K): H 6.842 6.842 7.418 -0.576 RESID 6 (S): HA 4.785 4.785 4.739 0.046 RESID 6 (S): H 8.575 8.575 8.370 0.205 RESID 7 (C): HA 5.094 5.094 5.130 -0.036 RESID 7 (C): H 8.023 8.023 8.928 -0.905 RESID 8 (N): HA 5.068 5.068 5.545 -0.477 RESID 8 (N): H 8.496 8.496 8.253 0.243 RESID 9 (I): HA 4.485 4.485 3.742 0.743 RESID 9 (I): H 8.298 8.298 8.788 -0.490 RESID 10 (L): HA 4.461 4.461 3.998 0.463 RESID 10 (L): H 8.291 8.291 7.708 0.583 RESID 11 (G): H 7.943 7.943 7.947 -0.004 RESID 12 (S): HA 4.602 4.602 4.361 0.241 RESID 12 (S): H 7.679 7.679 8.249 -0.570 RESID 13 (D): HA 5.099 5.099 5.159 -0.060 RESID 13 (D): H 8.288 8.288 8.295 -0.007 RESID 14 (P): HA 4.748 4.748 4.486 0.262 RESID 15 (C): HA 4.727 4.727 4.744 -0.017 RESID 15 (C): H 8.626 8.626 8.237 0.389 RESID 16 (D): HA 4.725 4.725 4.537 0.188 RESID 16 (D): H 8.782 8.782 8.599 0.183 RESID 17 (A): HA 4.209 4.209 4.075 0.134 RESID 17 (A): H 8.142 8.142 8.590 -0.448 RESID 18 (G): H 8.691 8.691 8.484 0.207 RESID 19 (C): HA 5.527 5.527 4.810 0.717 RESID 19 (C): H 8.027 8.027 7.911 0.116 RESID 20 (F): HA 4.987 4.987 4.962 0.025 RESID 20 (F): H 8.387 8.387 8.255 0.132 RESID 21 (C): HA 4.612 4.612 4.677 -0.065 RESID 21 (C): H 8.895 8.895 8.856 0.039 RESID 22 (L): HA 4.953 4.953 5.063 -0.110 RESID 22 (L): H 9.023 9.023 8.770 0.253 RESID 23 (P): HA 4.597 4.597 4.537 0.060 RESID 24 (V): HA 4.439 4.439 4.352 0.087 RESID 24 (V): H 8.829 8.829 8.783 0.046 RESID 25 (G): H 8.070 8.070 7.854 0.216 RESID 26 (I): HA 4.070 4.070 4.226 -0.156 RESID 26 (I): H 8.317 8.317 7.974 0.343 RESID 27 (V): HA 4.531 4.531 4.428 0.103 RESID 27 (V): H 8.045 8.045 7.727 0.318 RESID 28 (A): HA 4.867 4.867 4.816 0.051 RESID 28 (A): H 7.707 7.707 7.852 -0.145 RESID 29 (G): H 8.317 8.317 8.957 -0.640 RESID 30 (V): HA 4.840 4.840 5.178 -0.338 RESID 30 (V): H 8.832 8.832 8.868 -0.036 RESID 31 (C): HA 5.030 5.030 4.954 0.076 RESID 31 (C): H 9.092 9.092 8.958 0.134 N HA C CA CB H RESID 3 (A): ----- 0.064 ----- ----- ----- 0.283 RESID 4 (G): ----- ----- ----- ----- ----- 0.165 RESID 5 (K): ----- 0.288 ----- ----- ----- -0.576 RESID 6 (S): ----- 0.046 ----- ----- ----- 0.205 RESID 7 (C): ----- -0.036 ----- ----- ----- -0.905 RESID 8 (N): ----- -0.477 ----- ----- ----- 0.243 RESID 9 (I): ----- 0.743 ----- ----- ----- -0.490 RESID 10 (L): ----- 0.463 ----- ----- ----- 0.583 RESID 11 (G): ----- ----- ----- ----- ----- -0.004 RESID 12 (S): ----- 0.241 ----- ----- ----- -0.570 RESID 13 (D): ----- -0.060 ----- ----- ----- -0.007 RESID 14 (P): ----- 0.262 ----- ----- ----- ----- RESID 15 (C): ----- -0.017 ----- ----- ----- 0.389 RESID 16 (D): ----- 0.188 ----- ----- ----- 0.183 RESID 17 (A): ----- 0.134 ----- ----- ----- -0.448 RESID 18 (G): ----- ----- ----- ----- ----- 0.207 RESID 19 (C): ----- 0.717 ----- ----- ----- 0.116 RESID 20 (F): ----- 0.025 ----- ----- ----- 0.132 RESID 21 (C): ----- -0.065 ----- ----- ----- 0.039 RESID 22 (L): ----- -0.110 ----- ----- ----- 0.253 RESID 23 (P): ----- 0.060 ----- ----- ----- ----- RESID 24 (V): ----- 0.087 ----- ----- ----- 0.046 RESID 25 (G): ----- ----- ----- ----- ----- 0.216 RESID 26 (I): ----- -0.156 ----- ----- ----- 0.343 RESID 27 (V): ----- 0.103 ----- ----- ----- 0.318 RESID 28 (A): ----- 0.051 ----- ----- ----- -0.145 RESID 29 (G): ----- ----- ----- ----- ----- -0.640 RESID 30 (V): ----- -0.338 ----- ----- ----- -0.036 RESID 31 (C): ----- 0.076 ----- ----- ----- 0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 35 Average Difference: -0.104 +/- 0.358 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: 0.356 ppm Count: 28 Average Difference: -0.008 +/- 0.362 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.984 -0.259 RESID 2 (C): H 8.622 8.622 8.428 0.194 RESID 3 (A): HA 3.964 3.964 3.872 0.092 RESID 3 (A): H 8.124 8.124 7.841 0.283 RESID 4 (G): H 9.234 9.234 9.100 0.134 RESID 5 (K): HA 4.408 4.408 4.170 0.238 RESID 5 (K): H 6.842 6.842 7.827 -0.985 RESID 6 (S): HA 4.785 4.785 4.755 0.030 RESID 6 (S): H 8.575 8.575 8.413 0.162 RESID 7 (C): HA 5.094 5.094 5.135 -0.041 RESID 7 (C): H 8.023 8.023 8.931 -0.908 RESID 8 (N): HA 5.068 5.068 5.549 -0.481 RESID 8 (N): H 8.496 8.496 8.382 0.114 RESID 9 (I): HA 4.485 4.485 3.867 0.618 RESID 9 (I): H 8.298 8.298 8.846 -0.548 RESID 10 (L): HA 4.461 4.461 4.023 0.438 RESID 10 (L): H 8.291 8.291 7.704 0.587 RESID 11 (G): H 7.943 7.943 7.920 0.023 RESID 12 (S): HA 4.602 4.602 4.374 0.228 RESID 12 (S): H 7.679 7.679 8.211 -0.532 RESID 13 (D): HA 5.099 5.099 5.159 -0.060 RESID 13 (D): H 8.288 8.288 8.521 -0.233 RESID 14 (P): HA 4.748 4.748 4.517 0.231 RESID 15 (C): HA 4.727 4.727 4.734 -0.007 RESID 15 (C): H 8.626 8.626 8.284 0.342 RESID 16 (D): HA 4.725 4.725 4.523 0.202 RESID 16 (D): H 8.782 8.782 8.530 0.252 RESID 17 (A): HA 4.209 4.209 4.077 0.132 RESID 17 (A): H 8.142 8.142 8.519 -0.377 RESID 18 (G): H 8.691 8.691 8.544 0.147 RESID 19 (C): HA 5.527 5.527 4.573 0.954 RESID 19 (C): H 8.027 8.027 7.864 0.163 RESID 20 (F): HA 4.987 4.987 4.967 0.020 RESID 20 (F): H 8.387 8.387 7.805 0.582 RESID 21 (C): HA 4.612 4.612 4.750 -0.138 RESID 21 (C): H 8.895 8.895 8.855 0.040 RESID 22 (L): HA 4.953 4.953 5.059 -0.106 RESID 22 (L): H 9.023 9.023 8.887 0.136 RESID 23 (P): HA 4.597 4.597 4.540 0.057 RESID 24 (V): HA 4.439 4.439 4.360 0.079 RESID 24 (V): H 8.829 8.829 8.803 0.026 RESID 25 (G): H 8.070 8.070 7.857 0.213 RESID 26 (I): HA 4.070 4.070 4.223 -0.153 RESID 26 (I): H 8.317 8.317 7.982 0.335 RESID 27 (V): HA 4.531 4.531 4.424 0.107 RESID 27 (V): H 8.045 8.045 7.732 0.313 RESID 28 (A): HA 4.867 4.867 4.794 0.073 RESID 28 (A): H 7.707 7.707 7.845 -0.138 RESID 29 (G): H 8.317 8.317 8.958 -0.641 RESID 30 (V): HA 4.840 4.840 5.215 -0.375 RESID 30 (V): H 8.832 8.832 8.886 -0.054 RESID 31 (C): HA 5.030 5.030 4.999 0.031 RESID 31 (C): H 9.092 9.092 8.948 0.144 N HA C CA CB H RESID 3 (A): ----- 0.092 ----- ----- ----- 0.283 RESID 4 (G): ----- ----- ----- ----- ----- 0.134 RESID 5 (K): ----- 0.238 ----- ----- ----- -0.985 RESID 6 (S): ----- 0.030 ----- ----- ----- 0.162 RESID 7 (C): ----- -0.041 ----- ----- ----- -0.908 RESID 8 (N): ----- -0.481 ----- ----- ----- 0.114 RESID 9 (I): ----- 0.618 ----- ----- ----- -0.548 RESID 10 (L): ----- 0.438 ----- ----- ----- 0.587 RESID 11 (G): ----- ----- ----- ----- ----- 0.023 RESID 12 (S): ----- 0.228 ----- ----- ----- -0.532 RESID 13 (D): ----- -0.060 ----- ----- ----- -0.233 RESID 14 (P): ----- 0.231 ----- ----- ----- ----- RESID 15 (C): ----- -0.007 ----- ----- ----- 0.342 RESID 16 (D): ----- 0.202 ----- ----- ----- 0.252 RESID 17 (A): ----- 0.132 ----- ----- ----- -0.377 RESID 18 (G): ----- ----- ----- ----- ----- 0.147 RESID 19 (C): ----- 0.954 ----- ----- ----- 0.163 RESID 20 (F): ----- 0.020 ----- ----- ----- 0.582 RESID 21 (C): ----- -0.138 ----- ----- ----- 0.040 RESID 22 (L): ----- -0.106 ----- ----- ----- 0.136 RESID 23 (P): ----- 0.057 ----- ----- ----- ----- RESID 24 (V): ----- 0.079 ----- ----- ----- 0.026 RESID 25 (G): ----- ----- ----- ----- ----- 0.213 RESID 26 (I): ----- -0.153 ----- ----- ----- 0.335 RESID 27 (V): ----- 0.107 ----- ----- ----- 0.313 RESID 28 (A): ----- 0.073 ----- ----- ----- -0.138 RESID 29 (G): ----- ----- ----- ----- ----- -0.641 RESID 30 (V): ----- -0.375 ----- ----- ----- -0.054 RESID 31 (C): ----- 0.031 ----- ----- ----- 0.144 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 35 Average Difference: -0.107 +/- 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: 0.396 ppm Count: 28 Average Difference: 0.008 +/- 0.403 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.467 0.258 RESID 2 (C): H 8.622 8.622 8.219 0.403 RESID 3 (A): HA 3.964 3.964 4.005 -0.041 RESID 3 (A): H 8.124 8.124 7.927 0.197 RESID 4 (G): H 9.234 9.234 8.984 0.250 RESID 5 (K): HA 4.408 4.408 4.226 0.182 RESID 5 (K): H 6.842 6.842 7.601 -0.759 RESID 6 (S): HA 4.785 4.785 4.889 -0.104 RESID 6 (S): H 8.575 8.575 8.425 0.150 RESID 7 (C): HA 5.094 5.094 4.844 0.250 RESID 7 (C): H 8.023 8.023 9.114 -1.091 RESID 8 (N): HA 5.068 5.068 5.412 -0.344 RESID 8 (N): H 8.496 8.496 8.202 0.294 RESID 9 (I): HA 4.485 4.485 3.694 0.791 RESID 9 (I): H 8.298 8.298 8.855 -0.557 RESID 10 (L): HA 4.461 4.461 4.041 0.420 RESID 10 (L): H 8.291 8.291 7.796 0.495 RESID 11 (G): H 7.943 7.943 8.098 -0.155 RESID 12 (S): HA 4.602 4.602 4.354 0.248 RESID 12 (S): H 7.679 7.679 8.199 -0.520 RESID 13 (D): HA 5.099 5.099 5.139 -0.040 RESID 13 (D): H 8.288 8.288 8.293 -0.005 RESID 14 (P): HA 4.748 4.748 4.485 0.263 RESID 15 (C): HA 4.727 4.727 4.645 0.082 RESID 15 (C): H 8.626 8.626 8.281 0.345 RESID 16 (D): HA 4.725 4.725 4.527 0.198 RESID 16 (D): H 8.782 8.782 8.396 0.386 RESID 17 (A): HA 4.209 4.209 4.089 0.120 RESID 17 (A): H 8.142 8.142 8.495 -0.353 RESID 18 (G): H 8.691 8.691 8.474 0.217 RESID 19 (C): HA 5.527 5.527 5.286 0.241 RESID 19 (C): H 8.027 8.027 7.960 0.067 RESID 20 (F): HA 4.987 4.987 4.967 0.020 RESID 20 (F): H 8.387 8.387 8.347 0.040 RESID 21 (C): HA 4.612 4.612 4.488 0.124 RESID 21 (C): H 8.895 8.895 8.974 -0.079 RESID 22 (L): HA 4.953 4.953 5.081 -0.128 RESID 22 (L): H 9.023 9.023 8.852 0.171 RESID 23 (P): HA 4.597 4.597 4.506 0.091 RESID 24 (V): HA 4.439 4.439 4.307 0.132 RESID 24 (V): H 8.829 8.829 8.646 0.183 RESID 25 (G): H 8.070 8.070 7.953 0.117 RESID 26 (I): HA 4.070 4.070 4.215 -0.145 RESID 26 (I): H 8.317 8.317 8.011 0.306 RESID 27 (V): HA 4.531 4.531 4.470 0.061 RESID 27 (V): H 8.045 8.045 7.751 0.294 RESID 28 (A): HA 4.867 4.867 4.836 0.031 RESID 28 (A): H 7.707 7.707 7.841 -0.134 RESID 29 (G): H 8.317 8.317 8.527 -0.210 RESID 30 (V): HA 4.840 4.840 5.218 -0.378 RESID 30 (V): H 8.832 8.832 8.974 -0.142 RESID 31 (C): HA 5.030 5.030 4.905 0.125 RESID 31 (C): H 9.092 9.092 8.912 0.180 N HA C CA CB H RESID 3 (A): ----- -0.041 ----- ----- ----- 0.197 RESID 4 (G): ----- ----- ----- ----- ----- 0.250 RESID 5 (K): ----- 0.182 ----- ----- ----- -0.759 RESID 6 (S): ----- -0.104 ----- ----- ----- 0.150 RESID 7 (C): ----- 0.250 ----- ----- ----- -1.091 RESID 8 (N): ----- -0.344 ----- ----- ----- 0.294 RESID 9 (I): ----- 0.791 ----- ----- ----- -0.557 RESID 10 (L): ----- 0.420 ----- ----- ----- 0.495 RESID 11 (G): ----- ----- ----- ----- ----- -0.155 RESID 12 (S): ----- 0.248 ----- ----- ----- -0.520 RESID 13 (D): ----- -0.040 ----- ----- ----- -0.005 RESID 14 (P): ----- 0.263 ----- ----- ----- ----- RESID 15 (C): ----- 0.082 ----- ----- ----- 0.345 RESID 16 (D): ----- 0.198 ----- ----- ----- 0.386 RESID 17 (A): ----- 0.120 ----- ----- ----- -0.353 RESID 18 (G): ----- ----- ----- ----- ----- 0.217 RESID 19 (C): ----- 0.241 ----- ----- ----- 0.067 RESID 20 (F): ----- 0.020 ----- ----- ----- 0.040 RESID 21 (C): ----- 0.124 ----- ----- ----- -0.079 RESID 22 (L): ----- -0.128 ----- ----- ----- 0.171 RESID 23 (P): ----- 0.091 ----- ----- ----- ----- RESID 24 (V): ----- 0.132 ----- ----- ----- 0.183 RESID 25 (G): ----- ----- ----- ----- ----- 0.117 RESID 26 (I): ----- -0.145 ----- ----- ----- 0.306 RESID 27 (V): ----- 0.061 ----- ----- ----- 0.294 RESID 28 (A): ----- 0.031 ----- ----- ----- -0.134 RESID 29 (G): ----- ----- ----- ----- ----- -0.210 RESID 30 (V): ----- -0.378 ----- ----- ----- -0.142 RESID 31 (C): ----- 0.125 ----- ----- ----- 0.180 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: 35 Average Difference: -0.111 +/- 0.351 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: 0.369 ppm Count: 28 Average Difference: -0.003 +/- 0.376 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.456 0.269 RESID 2 (C): H 8.622 8.622 8.240 0.382 RESID 3 (A): HA 3.964 3.964 4.044 -0.080 RESID 3 (A): H 8.124 8.124 7.956 0.168 RESID 4 (G): H 9.234 9.234 9.087 0.147 RESID 5 (K): HA 4.408 4.408 4.149 0.259 RESID 5 (K): H 6.842 6.842 7.575 -0.733 RESID 6 (S): HA 4.785 4.785 4.952 -0.167 RESID 6 (S): H 8.575 8.575 8.474 0.101 RESID 7 (C): HA 5.094 5.094 5.073 0.021 RESID 7 (C): H 8.023 8.023 9.118 -1.095 RESID 8 (N): HA 5.068 5.068 5.477 -0.409 RESID 8 (N): H 8.496 8.496 8.153 0.343 RESID 9 (I): HA 4.485 4.485 3.683 0.802 RESID 9 (I): H 8.298 8.298 8.885 -0.587 RESID 10 (L): HA 4.461 4.461 4.039 0.422 RESID 10 (L): H 8.291 8.291 7.792 0.499 RESID 11 (G): H 7.943 7.943 8.043 -0.100 RESID 12 (S): HA 4.602 4.602 4.371 0.231 RESID 12 (S): H 7.679 7.679 8.330 -0.651 RESID 13 (D): HA 5.099 5.099 5.136 -0.037 RESID 13 (D): H 8.288 8.288 8.273 0.015 RESID 14 (P): HA 4.748 4.748 4.511 0.237 RESID 15 (C): HA 4.727 4.727 4.647 0.080 RESID 15 (C): H 8.626 8.626 8.448 0.178 RESID 16 (D): HA 4.725 4.725 4.554 0.171 RESID 16 (D): H 8.782 8.782 8.476 0.306 RESID 17 (A): HA 4.209 4.209 4.125 0.084 RESID 17 (A): H 8.142 8.142 8.490 -0.348 RESID 18 (G): H 8.691 8.691 8.468 0.223 RESID 19 (C): HA 5.527 5.527 5.327 0.200 RESID 19 (C): H 8.027 8.027 7.969 0.058 RESID 20 (F): HA 4.987 4.987 4.978 0.009 RESID 20 (F): H 8.387 8.387 8.477 -0.090 RESID 21 (C): HA 4.612 4.612 4.496 0.116 RESID 21 (C): H 8.895 8.895 9.000 -0.105 RESID 22 (L): HA 4.953 4.953 5.072 -0.119 RESID 22 (L): H 9.023 9.023 8.859 0.164 RESID 23 (P): HA 4.597 4.597 4.510 0.087 RESID 24 (V): HA 4.439 4.439 4.344 0.095 RESID 24 (V): H 8.829 8.829 8.755 0.074 RESID 25 (G): H 8.070 8.070 7.930 0.140 RESID 26 (I): HA 4.070 4.070 4.211 -0.141 RESID 26 (I): H 8.317 8.317 8.016 0.301 RESID 27 (V): HA 4.531 4.531 4.368 0.163 RESID 27 (V): H 8.045 8.045 7.693 0.352 RESID 28 (A): HA 4.867 4.867 4.782 0.085 RESID 28 (A): H 7.707 7.707 7.929 -0.222 RESID 29 (G): H 8.317 8.317 8.490 -0.173 RESID 30 (V): HA 4.840 4.840 5.238 -0.398 RESID 30 (V): H 8.832 8.832 8.830 0.002 RESID 31 (C): HA 5.030 5.030 4.898 0.132 RESID 31 (C): H 9.092 9.092 8.890 0.202 N HA C CA CB H RESID 3 (A): ----- -0.080 ----- ----- ----- 0.168 RESID 4 (G): ----- ----- ----- ----- ----- 0.147 RESID 5 (K): ----- 0.259 ----- ----- ----- -0.733 RESID 6 (S): ----- -0.167 ----- ----- ----- 0.101 RESID 7 (C): ----- 0.021 ----- ----- ----- -1.095 RESID 8 (N): ----- -0.409 ----- ----- ----- 0.343 RESID 9 (I): ----- 0.802 ----- ----- ----- -0.587 RESID 10 (L): ----- 0.422 ----- ----- ----- 0.499 RESID 11 (G): ----- ----- ----- ----- ----- -0.100 RESID 12 (S): ----- 0.231 ----- ----- ----- -0.651 RESID 13 (D): ----- -0.037 ----- ----- ----- 0.015 RESID 14 (P): ----- 0.237 ----- ----- ----- ----- RESID 15 (C): ----- 0.080 ----- ----- ----- 0.178 RESID 16 (D): ----- 0.171 ----- ----- ----- 0.306 RESID 17 (A): ----- 0.084 ----- ----- ----- -0.348 RESID 18 (G): ----- ----- ----- ----- ----- 0.223 RESID 19 (C): ----- 0.200 ----- ----- ----- 0.058 RESID 20 (F): ----- 0.009 ----- ----- ----- -0.090 RESID 21 (C): ----- 0.116 ----- ----- ----- -0.105 RESID 22 (L): ----- -0.119 ----- ----- ----- 0.164 RESID 23 (P): ----- 0.087 ----- ----- ----- ----- RESID 24 (V): ----- 0.095 ----- ----- ----- 0.074 RESID 25 (G): ----- ----- ----- ----- ----- 0.140 RESID 26 (I): ----- -0.141 ----- ----- ----- 0.301 RESID 27 (V): ----- 0.163 ----- ----- ----- 0.352 RESID 28 (A): ----- 0.085 ----- ----- ----- -0.222 RESID 29 (G): ----- ----- ----- ----- ----- -0.173 RESID 30 (V): ----- -0.398 ----- ----- ----- 0.002 RESID 31 (C): ----- 0.132 ----- ----- ----- 0.202 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 35 Average Difference: -0.109 +/- 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: 0.368 ppm Count: 28 Average Difference: 0.016 +/- 0.374 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.486 0.239 RESID 2 (C): H 8.622 8.622 8.598 0.024 RESID 3 (A): HA 3.964 3.964 4.046 -0.082 RESID 3 (A): H 8.124 8.124 7.967 0.157 RESID 4 (G): H 9.234 9.234 9.075 0.159 RESID 5 (K): HA 4.408 4.408 4.140 0.268 RESID 5 (K): H 6.842 6.842 7.637 -0.795 RESID 6 (S): HA 4.785 4.785 4.812 -0.027 RESID 6 (S): H 8.575 8.575 8.493 0.082 RESID 7 (C): HA 5.094 5.094 4.833 0.261 RESID 7 (C): H 8.023 8.023 9.066 -1.043 RESID 8 (N): HA 5.068 5.068 5.538 -0.470 RESID 8 (N): H 8.496 8.496 8.046 0.450 RESID 9 (I): HA 4.485 4.485 3.769 0.716 RESID 9 (I): H 8.298 8.298 8.798 -0.500 RESID 10 (L): HA 4.461 4.461 4.045 0.416 RESID 10 (L): H 8.291 8.291 7.654 0.637 RESID 11 (G): H 7.943 7.943 8.069 -0.126 RESID 12 (S): HA 4.602 4.602 4.367 0.235 RESID 12 (S): H 7.679 7.679 8.233 -0.554 RESID 13 (D): HA 5.099 5.099 5.139 -0.040 RESID 13 (D): H 8.288 8.288 8.430 -0.142 RESID 14 (P): HA 4.748 4.748 4.490 0.258 RESID 15 (C): HA 4.727 4.727 4.749 -0.022 RESID 15 (C): H 8.626 8.626 8.286 0.340 RESID 16 (D): HA 4.725 4.725 4.607 0.118 RESID 16 (D): H 8.782 8.782 8.463 0.319 RESID 17 (A): HA 4.209 4.209 4.199 0.010 RESID 17 (A): H 8.142 8.142 8.466 -0.324 RESID 18 (G): H 8.691 8.691 8.469 0.222 RESID 19 (C): HA 5.527 5.527 5.297 0.230 RESID 19 (C): H 8.027 8.027 7.836 0.191 RESID 20 (F): HA 4.987 4.987 4.989 -0.002 RESID 20 (F): H 8.387 8.387 8.532 -0.145 RESID 21 (C): HA 4.612 4.612 4.468 0.144 RESID 21 (C): H 8.895 8.895 8.961 -0.066 RESID 22 (L): HA 4.953 4.953 5.067 -0.114 RESID 22 (L): H 9.023 9.023 8.867 0.157 RESID 23 (P): HA 4.597 4.597 4.524 0.073 RESID 24 (V): HA 4.439 4.439 4.385 0.054 RESID 24 (V): H 8.829 8.829 8.760 0.069 RESID 25 (G): H 8.070 8.070 7.926 0.144 RESID 26 (I): HA 4.070 4.070 4.222 -0.152 RESID 26 (I): H 8.317 8.317 8.014 0.303 RESID 27 (V): HA 4.531 4.531 4.384 0.147 RESID 27 (V): H 8.045 8.045 7.698 0.347 RESID 28 (A): HA 4.867 4.867 4.787 0.080 RESID 28 (A): H 7.707 7.707 7.918 -0.211 RESID 29 (G): H 8.317 8.317 8.648 -0.331 RESID 30 (V): HA 4.840 4.840 5.233 -0.393 RESID 30 (V): H 8.832 8.832 8.904 -0.072 RESID 31 (C): HA 5.030 5.030 4.841 0.189 RESID 31 (C): H 9.092 9.092 8.962 0.130 N HA C CA CB H RESID 3 (A): ----- -0.082 ----- ----- ----- 0.157 RESID 4 (G): ----- ----- ----- ----- ----- 0.159 RESID 5 (K): ----- 0.268 ----- ----- ----- -0.795 RESID 6 (S): ----- -0.027 ----- ----- ----- 0.082 RESID 7 (C): ----- 0.261 ----- ----- ----- -1.043 RESID 8 (N): ----- -0.470 ----- ----- ----- 0.450 RESID 9 (I): ----- 0.716 ----- ----- ----- -0.500 RESID 10 (L): ----- 0.416 ----- ----- ----- 0.637 RESID 11 (G): ----- ----- ----- ----- ----- -0.126 RESID 12 (S): ----- 0.235 ----- ----- ----- -0.554 RESID 13 (D): ----- -0.040 ----- ----- ----- -0.142 RESID 14 (P): ----- 0.258 ----- ----- ----- ----- RESID 15 (C): ----- -0.022 ----- ----- ----- 0.340 RESID 16 (D): ----- 0.118 ----- ----- ----- 0.319 RESID 17 (A): ----- 0.010 ----- ----- ----- -0.324 RESID 18 (G): ----- ----- ----- ----- ----- 0.222 RESID 19 (C): ----- 0.230 ----- ----- ----- 0.191 RESID 20 (F): ----- -0.002 ----- ----- ----- -0.145 RESID 21 (C): ----- 0.144 ----- ----- ----- -0.066 RESID 22 (L): ----- -0.114 ----- ----- ----- 0.157 RESID 23 (P): ----- 0.073 ----- ----- ----- ----- RESID 24 (V): ----- 0.054 ----- ----- ----- 0.069 RESID 25 (G): ----- ----- ----- ----- ----- 0.144 RESID 26 (I): ----- -0.152 ----- ----- ----- 0.303 RESID 27 (V): ----- 0.147 ----- ----- ----- 0.347 RESID 28 (A): ----- 0.080 ----- ----- ----- -0.211 RESID 29 (G): ----- ----- ----- ----- ----- -0.331 RESID 30 (V): ----- -0.393 ----- ----- ----- -0.072 RESID 31 (C): ----- 0.189 ----- ----- ----- 0.130 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 35 Average Difference: -0.107 +/- 0.347 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: 0.371 ppm Count: 28 Average Difference: 0.021 +/- 0.377 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.449 0.276 RESID 2 (C): H 8.622 8.622 8.660 -0.038 RESID 3 (A): HA 3.964 3.964 3.975 -0.011 RESID 3 (A): H 8.124 8.124 7.736 0.388 RESID 4 (G): H 9.234 9.234 9.135 0.099 RESID 5 (K): HA 4.408 4.408 4.253 0.155 RESID 5 (K): H 6.842 6.842 7.745 -0.903 RESID 6 (S): HA 4.785 4.785 4.798 -0.013 RESID 6 (S): H 8.575 8.575 8.399 0.176 RESID 7 (C): HA 5.094 5.094 5.034 0.060 RESID 7 (C): H 8.023 8.023 8.360 -0.337 RESID 8 (N): HA 5.068 5.068 5.671 -0.603 RESID 8 (N): H 8.496 8.496 7.978 0.518 RESID 9 (I): HA 4.485 4.485 3.798 0.687 RESID 9 (I): H 8.298 8.298 8.758 -0.460 RESID 10 (L): HA 4.461 4.461 4.028 0.433 RESID 10 (L): H 8.291 8.291 7.674 0.617 RESID 11 (G): H 7.943 7.943 7.974 -0.031 RESID 12 (S): HA 4.602 4.602 4.386 0.216 RESID 12 (S): H 7.679 7.679 8.325 -0.646 RESID 13 (D): HA 5.099 5.099 5.112 -0.013 RESID 13 (D): H 8.288 8.288 7.974 0.314 RESID 14 (P): HA 4.748 4.748 4.555 0.193 RESID 15 (C): HA 4.727 4.727 4.837 -0.110 RESID 15 (C): H 8.626 8.626 8.363 0.263 RESID 16 (D): HA 4.725 4.725 4.526 0.199 RESID 16 (D): H 8.782 8.782 8.492 0.290 RESID 17 (A): HA 4.209 4.209 4.112 0.097 RESID 17 (A): H 8.142 8.142 8.480 -0.338 RESID 18 (G): H 8.691 8.691 8.559 0.132 RESID 19 (C): HA 5.527 5.527 4.706 0.821 RESID 19 (C): H 8.027 8.027 7.771 0.256 RESID 20 (F): HA 4.987 4.987 4.989 -0.002 RESID 20 (F): H 8.387 8.387 8.315 0.072 RESID 21 (C): HA 4.612 4.612 4.656 -0.044 RESID 21 (C): H 8.895 8.895 8.937 -0.042 RESID 22 (L): HA 4.953 4.953 5.026 -0.073 RESID 22 (L): H 9.023 9.023 8.814 0.209 RESID 23 (P): HA 4.597 4.597 4.538 0.059 RESID 24 (V): HA 4.439 4.439 4.395 0.044 RESID 24 (V): H 8.829 8.829 8.666 0.163 RESID 25 (G): H 8.070 8.070 7.891 0.179 RESID 26 (I): HA 4.070 4.070 4.229 -0.159 RESID 26 (I): H 8.317 8.317 7.989 0.328 RESID 27 (V): HA 4.531 4.531 4.364 0.167 RESID 27 (V): H 8.045 8.045 7.741 0.304 RESID 28 (A): HA 4.867 4.867 4.823 0.044 RESID 28 (A): H 7.707 7.707 7.934 -0.227 RESID 29 (G): H 8.317 8.317 8.792 -0.475 RESID 30 (V): HA 4.840 4.840 5.048 -0.208 RESID 30 (V): H 8.832 8.832 8.872 -0.040 RESID 31 (C): HA 5.030 5.030 4.819 0.211 RESID 31 (C): H 9.092 9.092 8.946 0.146 N HA C CA CB H RESID 3 (A): ----- -0.011 ----- ----- ----- 0.388 RESID 4 (G): ----- ----- ----- ----- ----- 0.099 RESID 5 (K): ----- 0.155 ----- ----- ----- -0.903 RESID 6 (S): ----- -0.013 ----- ----- ----- 0.176 RESID 7 (C): ----- 0.060 ----- ----- ----- -0.337 RESID 8 (N): ----- -0.603 ----- ----- ----- 0.518 RESID 9 (I): ----- 0.687 ----- ----- ----- -0.460 RESID 10 (L): ----- 0.433 ----- ----- ----- 0.617 RESID 11 (G): ----- ----- ----- ----- ----- -0.031 RESID 12 (S): ----- 0.216 ----- ----- ----- -0.646 RESID 13 (D): ----- -0.013 ----- ----- ----- 0.314 RESID 14 (P): ----- 0.193 ----- ----- ----- ----- RESID 15 (C): ----- -0.110 ----- ----- ----- 0.263 RESID 16 (D): ----- 0.199 ----- ----- ----- 0.290 RESID 17 (A): ----- 0.097 ----- ----- ----- -0.338 RESID 18 (G): ----- ----- ----- ----- ----- 0.132 RESID 19 (C): ----- 0.821 ----- ----- ----- 0.256 RESID 20 (F): ----- -0.002 ----- ----- ----- 0.072 RESID 21 (C): ----- -0.044 ----- ----- ----- -0.042 RESID 22 (L): ----- -0.073 ----- ----- ----- 0.209 RESID 23 (P): ----- 0.059 ----- ----- ----- ----- RESID 24 (V): ----- 0.044 ----- ----- ----- 0.163 RESID 25 (G): ----- ----- ----- ----- ----- 0.179 RESID 26 (I): ----- -0.159 ----- ----- ----- 0.328 RESID 27 (V): ----- 0.167 ----- ----- ----- 0.304 RESID 28 (A): ----- 0.044 ----- ----- ----- -0.227 RESID 29 (G): ----- ----- ----- ----- ----- -0.475 RESID 30 (V): ----- -0.208 ----- ----- ----- -0.040 RESID 31 (C): ----- 0.211 ----- ----- ----- 0.146 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 35 Average Difference: -0.123 +/- 0.369 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: 0.351 ppm Count: 28 Average Difference: -0.033 +/- 0.356 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.725 4.725 4.891 -0.166 RESID 2 (C): H 8.622 8.622 8.308 0.314 RESID 3 (A): HA 3.964 3.964 4.219 -0.255 RESID 3 (A): H 8.124 8.124 7.932 0.192 RESID 4 (G): H 9.234 9.234 8.703 0.531 RESID 5 (K): HA 4.408 4.408 4.246 0.162 RESID 5 (K): H 6.842 6.842 7.626 -0.784 RESID 6 (S): HA 4.785 4.785 5.013 -0.228 RESID 6 (S): H 8.575 8.575 8.406 0.169 RESID 7 (C): HA 5.094 5.094 5.015 0.079 RESID 7 (C): H 8.023 8.023 8.731 -0.708 RESID 8 (N): HA 5.068 5.068 5.392 -0.324 RESID 8 (N): H 8.496 8.496 8.035 0.461 RESID 9 (I): HA 4.485 4.485 3.873 0.612 RESID 9 (I): H 8.298 8.298 8.776 -0.478 RESID 10 (L): HA 4.461 4.461 4.044 0.417 RESID 10 (L): H 8.291 8.291 7.838 0.453 RESID 11 (G): H 7.943 7.943 7.888 0.055 RESID 12 (S): HA 4.602 4.602 4.338 0.264 RESID 12 (S): H 7.679 7.679 8.268 -0.589 RESID 13 (D): HA 5.099 5.099 5.190 -0.091 RESID 13 (D): H 8.288 8.288 8.386 -0.098 RESID 14 (P): HA 4.748 4.748 4.364 0.384 RESID 15 (C): HA 4.727 4.727 4.758 -0.031 RESID 15 (C): H 8.626 8.626 8.331 0.295 RESID 16 (D): HA 4.725 4.725 4.553 0.172 RESID 16 (D): H 8.782 8.782 8.551 0.231 RESID 17 (A): HA 4.209 4.209 4.135 0.074 RESID 17 (A): H 8.142 8.142 8.326 -0.184 RESID 18 (G): H 8.691 8.691 8.496 0.195 RESID 19 (C): HA 5.527 5.527 4.758 0.769 RESID 19 (C): H 8.027 8.027 7.914 0.113 RESID 20 (F): HA 4.987 4.987 4.982 0.004 RESID 20 (F): H 8.387 8.387 8.609 -0.222 RESID 21 (C): HA 4.612 4.612 4.598 0.014 RESID 21 (C): H 8.895 8.895 9.018 -0.122 RESID 22 (L): HA 4.953 4.953 5.053 -0.100 RESID 22 (L): H 9.023 9.023 8.642 0.381 RESID 23 (P): HA 4.597 4.597 4.524 0.073 RESID 24 (V): HA 4.439 4.439 4.338 0.101 RESID 24 (V): H 8.829 8.829 8.739 0.090 RESID 25 (G): H 8.070 8.070 8.075 -0.005 RESID 26 (I): HA 4.070 4.070 4.313 -0.243 RESID 26 (I): H 8.317 8.317 8.274 0.043 RESID 27 (V): HA 4.531 4.531 4.441 0.090 RESID 27 (V): H 8.045 8.045 7.738 0.307 RESID 28 (A): HA 4.867 4.867 4.777 0.090 RESID 28 (A): H 7.707 7.707 7.927 -0.220 RESID 29 (G): H 8.317 8.317 8.806 -0.489 RESID 30 (V): HA 4.840 4.840 5.174 -0.334 RESID 30 (V): H 8.832 8.832 8.943 -0.111 RESID 31 (C): HA 5.030 5.030 4.946 0.084 RESID 31 (C): H 9.092 9.092 8.953 0.139 N HA C CA CB H RESID 3 (A): ----- -0.255 ----- ----- ----- 0.192 RESID 4 (G): ----- ----- ----- ----- ----- 0.531 RESID 5 (K): ----- 0.162 ----- ----- ----- -0.784 RESID 6 (S): ----- -0.228 ----- ----- ----- 0.169 RESID 7 (C): ----- 0.079 ----- ----- ----- -0.708 RESID 8 (N): ----- -0.324 ----- ----- ----- 0.461 RESID 9 (I): ----- 0.612 ----- ----- ----- -0.478 RESID 10 (L): ----- 0.417 ----- ----- ----- 0.453 RESID 11 (G): ----- ----- ----- ----- ----- 0.055 RESID 12 (S): ----- 0.264 ----- ----- ----- -0.589 RESID 13 (D): ----- -0.091 ----- ----- ----- -0.098 RESID 14 (P): ----- 0.384 ----- ----- ----- ----- RESID 15 (C): ----- -0.031 ----- ----- ----- 0.295 RESID 16 (D): ----- 0.172 ----- ----- ----- 0.231 RESID 17 (A): ----- 0.074 ----- ----- ----- -0.184 RESID 18 (G): ----- ----- ----- ----- ----- 0.195 RESID 19 (C): ----- 0.769 ----- ----- ----- 0.113 RESID 20 (F): ----- 0.004 ----- ----- ----- -0.222 RESID 21 (C): ----- 0.014 ----- ----- ----- -0.122 RESID 22 (L): ----- -0.100 ----- ----- ----- 0.381 RESID 23 (P): ----- 0.073 ----- ----- ----- ----- RESID 24 (V): ----- 0.101 ----- ----- ----- 0.090 RESID 25 (G): ----- ----- ----- ----- ----- -0.005 RESID 26 (I): ----- -0.243 ----- ----- ----- 0.043 RESID 27 (V): ----- 0.090 ----- ----- ----- 0.307 RESID 28 (A): ----- 0.090 ----- ----- ----- -0.220 RESID 29 (G): ----- ----- ----- ----- ----- -0.489 RESID 30 (V): ----- -0.334 ----- ----- ----- -0.111 RESID 31 (C): ----- 0.084 ----- ----- ----- 0.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 35 Average Difference: -0.082 +/- 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: 0.350 ppm Count: 28 Average Difference: 0.001 +/- 0.356 ppm