For BMRB entry 19176: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.914 -0.034 RESID 2 (F): CA 56.917 56.917 56.738 0.179 RESID 2 (F): CB 40.772 40.772 42.011 -1.239 RESID 2 (F): H 7.941 7.941 8.001 -0.060 RESID 3 (C): HA 5.346 5.346 5.254 0.092 RESID 3 (C): CA 55.462 55.462 57.074 -1.611 RESID 3 (C): CB 47.082 47.082 28.847 18.235 RESID 3 (C): H 8.708 8.708 8.230 0.478 RESID 4 (R): HA 4.583 4.583 4.717 -0.134 RESID 4 (R): CA 55.071 55.071 54.208 0.863 RESID 4 (R): CB 32.315 32.315 31.982 0.333 RESID 4 (R): H 8.617 8.617 9.075 -0.458 RESID 5 (C): HA 5.454 5.454 5.049 0.405 RESID 5 (C): CA 55.579 55.579 58.080 -2.501 RESID 5 (C): CB 47.910 47.910 28.890 19.020 RESID 5 (C): H 9.031 9.031 8.481 0.550 RESID 6 (L): HA 4.678 4.678 5.044 -0.366 RESID 6 (L): CA 54.557 54.557 53.768 0.789 RESID 6 (L): CB 44.253 44.253 45.923 -1.670 RESID 6 (L): H 8.684 8.684 9.225 -0.541 RESID 7 (C): HA 5.464 5.464 5.147 0.317 RESID 7 (C): CA 55.556 55.556 58.033 -2.477 RESID 7 (C): CB 47.723 47.723 27.845 19.878 RESID 7 (C): H 9.033 9.033 8.811 0.222 RESID 8 (R): HA 4.510 4.510 4.517 -0.007 RESID 8 (R): CA 55.553 55.553 54.674 0.879 RESID 8 (R): CB 32.290 32.290 30.550 1.740 RESID 8 (R): H 8.554 8.554 9.020 -0.466 RESID 9 (R): HA 3.911 3.911 4.051 -0.140 RESID 9 (R): CA 57.249 57.249 57.098 0.151 RESID 9 (R): CB 28.280 28.280 28.691 -0.411 RESID 9 (R): H 9.370 9.370 9.317 0.053 RESID 10 (G): CA 45.352 45.352 44.727 0.625 RESID 10 (G): H 8.603 8.603 8.405 0.198 RESID 11 (D): HA 4.962 4.962 4.777 0.185 RESID 11 (D): CA 52.407 52.407 53.375 -0.968 RESID 11 (D): CB 40.121 40.121 40.845 -0.724 RESID 11 (D): H 7.897 7.897 7.730 0.167 RESID 12 (C): HA 5.378 5.378 5.572 -0.194 RESID 12 (C): CA 55.685 55.685 57.954 -2.269 RESID 12 (C): CB 46.912 46.912 27.510 19.402 RESID 12 (C): H 8.848 8.848 8.375 0.473 RESID 13 (R): HA 4.653 4.653 4.768 -0.115 RESID 13 (R): CA 55.068 55.068 54.981 0.087 RESID 13 (R): CB 32.264 32.264 32.101 0.163 RESID 13 (R): H 8.595 8.595 9.205 -0.610 RESID 14 (C): HA 5.488 5.488 5.090 0.398 RESID 14 (C): CA 55.661 55.661 58.285 -2.623 RESID 14 (C): CB 47.903 47.903 29.077 18.826 RESID 14 (C): H 9.037 9.037 8.539 0.498 RESID 15 (I): HA 4.385 4.385 4.625 -0.240 RESID 15 (I): CA 60.399 60.399 60.043 0.356 RESID 15 (I): CB 40.347 40.347 41.833 -1.486 RESID 15 (I): H 8.761 8.761 9.260 -0.499 RESID 16 (C): HA 5.573 5.573 5.644 -0.071 RESID 16 (C): CA 55.501 55.501 57.539 -2.038 RESID 16 (C): CB 47.716 47.716 29.930 17.786 RESID 16 (C): H 9.090 9.090 8.742 0.348 RESID 17 (T): HA 4.472 4.472 4.588 -0.116 RESID 17 (T): CA 61.147 61.147 61.649 -0.502 RESID 17 (T): CB 70.436 70.436 70.136 0.300 RESID 17 (T): H 8.784 8.784 9.269 -0.485 N HA C CA CB H RESID 3 (C): ----- 0.092 ----- -1.611 18.235 0.478 RESID 4 (R): ----- -0.134 ----- 0.863 0.333 -0.458 RESID 5 (C): ----- 0.405 ----- -2.501 19.020 0.550 RESID 6 (L): ----- -0.366 ----- 0.789 -1.670 -0.541 RESID 7 (C): ----- 0.317 ----- -2.477 19.878 0.222 RESID 8 (R): ----- -0.007 ----- 0.879 1.740 -0.466 RESID 9 (R): ----- -0.140 ----- 0.151 -0.411 0.053 RESID 10 (G): ----- ----- ----- 0.625 ----- 0.198 RESID 11 (D): ----- 0.185 ----- -0.968 -0.724 0.167 RESID 12 (C): ----- -0.194 ----- -2.269 19.402 0.473 RESID 13 (R): ----- -0.115 ----- 0.087 0.163 -0.610 RESID 14 (C): ----- 0.398 ----- -2.623 18.826 0.498 RESID 15 (I): ----- -0.240 ----- 0.356 -1.486 -0.499 RESID 16 (C): ----- -0.071 ----- -2.038 17.786 0.348 RESID 17 (T): ----- -0.116 ----- -0.502 0.300 -0.485 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 17 Average Difference: -0.043 +/- 0.265 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: 1.481 ppm Count: 16 Average Difference: 0.691 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 11.964 ppm Count: 15 Average Difference: -7.344 +/- 9.777 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 16 Average Difference: 0.008 +/- 0.434 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.744 0.136 RESID 2 (F): CA 56.917 56.917 57.731 -0.814 RESID 2 (F): CB 40.772 40.772 40.994 -0.222 RESID 2 (F): H 7.941 7.941 7.858 0.083 RESID 3 (C): HA 5.346 5.346 5.303 0.043 RESID 3 (C): CA 55.462 55.462 57.129 -1.667 RESID 3 (C): CB 47.082 47.082 29.527 17.555 RESID 3 (C): H 8.708 8.708 8.110 0.598 RESID 4 (R): HA 4.583 4.583 4.657 -0.074 RESID 4 (R): CA 55.071 55.071 53.958 1.113 RESID 4 (R): CB 32.315 32.315 31.238 1.077 RESID 4 (R): H 8.617 8.617 8.879 -0.262 RESID 5 (C): HA 5.454 5.454 5.146 0.308 RESID 5 (C): CA 55.579 55.579 58.399 -2.820 RESID 5 (C): CB 47.910 47.910 27.912 19.998 RESID 5 (C): H 9.031 9.031 8.466 0.565 RESID 6 (L): HA 4.678 4.678 4.875 -0.197 RESID 6 (L): CA 54.557 54.557 54.063 0.493 RESID 6 (L): CB 44.253 44.253 46.939 -2.686 RESID 6 (L): H 8.684 8.684 9.305 -0.621 RESID 7 (C): HA 5.464 5.464 5.204 0.260 RESID 7 (C): CA 55.556 55.556 57.988 -2.432 RESID 7 (C): CB 47.723 47.723 26.456 21.267 RESID 7 (C): H 9.033 9.033 8.844 0.189 RESID 8 (R): HA 4.510 4.510 4.512 -0.002 RESID 8 (R): CA 55.553 55.553 55.080 0.473 RESID 8 (R): CB 32.290 32.290 31.931 0.359 RESID 8 (R): H 8.554 8.554 9.104 -0.550 RESID 9 (R): HA 3.911 3.911 4.001 -0.090 RESID 9 (R): CA 57.249 57.249 56.756 0.493 RESID 9 (R): CB 28.280 28.280 28.875 -0.595 RESID 9 (R): H 9.370 9.370 9.287 0.083 RESID 10 (G): CA 45.352 45.352 44.688 0.664 RESID 10 (G): H 8.603 8.603 8.202 0.401 RESID 11 (D): HA 4.962 4.962 4.819 0.143 RESID 11 (D): CA 52.407 52.407 53.435 -1.028 RESID 11 (D): CB 40.121 40.121 41.674 -1.553 RESID 11 (D): H 7.897 7.897 7.740 0.157 RESID 12 (C): HA 5.378 5.378 5.497 -0.119 RESID 12 (C): CA 55.685 55.685 57.770 -2.085 RESID 12 (C): CB 46.912 46.912 26.948 19.964 RESID 12 (C): H 8.848 8.848 8.768 0.080 RESID 13 (R): HA 4.653 4.653 4.745 -0.092 RESID 13 (R): CA 55.068 55.068 54.562 0.506 RESID 13 (R): CB 32.264 32.264 33.742 -1.478 RESID 13 (R): H 8.595 8.595 9.163 -0.568 RESID 14 (C): HA 5.488 5.488 4.980 0.508 RESID 14 (C): CA 55.661 55.661 58.224 -2.563 RESID 14 (C): CB 47.903 47.903 28.116 19.787 RESID 14 (C): H 9.037 9.037 8.563 0.474 RESID 15 (I): HA 4.385 4.385 4.395 -0.010 RESID 15 (I): CA 60.399 60.399 59.287 1.112 RESID 15 (I): CB 40.347 40.347 38.378 1.969 RESID 15 (I): H 8.761 8.761 9.147 -0.386 RESID 16 (C): HA 5.573 5.573 5.528 0.045 RESID 16 (C): CA 55.501 55.501 57.594 -2.093 RESID 16 (C): CB 47.716 47.716 30.644 17.072 RESID 16 (C): H 9.090 9.090 8.891 0.199 RESID 17 (T): HA 4.472 4.472 4.648 -0.176 RESID 17 (T): CA 61.147 61.147 62.022 -0.875 RESID 17 (T): CB 70.436 70.436 71.398 -0.962 RESID 17 (T): H 8.784 8.784 9.245 -0.461 N HA C CA CB H RESID 3 (C): ----- 0.043 ----- -1.667 17.555 0.598 RESID 4 (R): ----- -0.074 ----- 1.113 1.077 -0.262 RESID 5 (C): ----- 0.308 ----- -2.820 19.998 0.565 RESID 6 (L): ----- -0.197 ----- 0.493 -2.686 -0.621 RESID 7 (C): ----- 0.260 ----- -2.432 21.267 0.189 RESID 8 (R): ----- -0.002 ----- 0.473 0.359 -0.550 RESID 9 (R): ----- -0.090 ----- 0.493 -0.595 0.083 RESID 10 (G): ----- ----- ----- 0.664 ----- 0.401 RESID 11 (D): ----- 0.143 ----- -1.028 -1.553 0.157 RESID 12 (C): ----- -0.119 ----- -2.085 19.964 0.080 RESID 13 (R): ----- -0.092 ----- 0.506 -1.478 -0.568 RESID 14 (C): ----- 0.508 ----- -2.563 19.787 0.474 RESID 15 (I): ----- -0.010 ----- 1.112 1.969 -0.386 RESID 16 (C): ----- 0.045 ----- -2.093 17.072 0.199 RESID 17 (T): ----- -0.176 ----- -0.875 -0.962 -0.461 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 17 Average Difference: -0.083 +/- 0.228 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: 1.547 ppm Count: 16 Average Difference: 0.720 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 12.275 ppm Count: 15 Average Difference: -7.437 +/- 10.109 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 16 Average Difference: 0.001 +/- 0.418 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.678 0.202 RESID 2 (F): CA 56.917 56.917 58.060 -1.143 RESID 2 (F): CB 40.772 40.772 40.143 0.629 RESID 2 (F): H 7.941 7.941 7.824 0.117 RESID 3 (C): HA 5.346 5.346 5.285 0.061 RESID 3 (C): CA 55.462 55.462 57.557 -2.095 RESID 3 (C): CB 47.082 47.082 28.756 18.326 RESID 3 (C): H 8.708 8.708 8.520 0.188 RESID 4 (R): HA 4.583 4.583 4.710 -0.127 RESID 4 (R): CA 55.071 55.071 54.631 0.440 RESID 4 (R): CB 32.315 32.315 32.348 -0.033 RESID 4 (R): H 8.617 8.617 9.029 -0.412 RESID 5 (C): HA 5.454 5.454 5.027 0.427 RESID 5 (C): CA 55.579 55.579 58.752 -3.172 RESID 5 (C): CB 47.910 47.910 28.501 19.409 RESID 5 (C): H 9.031 9.031 8.727 0.304 RESID 6 (L): HA 4.678 4.678 4.805 -0.127 RESID 6 (L): CA 54.557 54.557 54.862 -0.305 RESID 6 (L): CB 44.253 44.253 46.643 -2.390 RESID 6 (L): H 8.684 8.684 9.316 -0.632 RESID 7 (C): HA 5.464 5.464 5.025 0.439 RESID 7 (C): CA 55.556 55.556 58.614 -3.058 RESID 7 (C): CB 47.723 47.723 26.086 21.637 RESID 7 (C): H 9.033 9.033 8.788 0.245 RESID 8 (R): HA 4.510 4.510 4.546 -0.036 RESID 8 (R): CA 55.553 55.553 54.382 1.171 RESID 8 (R): CB 32.290 32.290 31.954 0.336 RESID 8 (R): H 8.554 8.554 8.954 -0.400 RESID 9 (R): HA 3.911 3.911 3.983 -0.072 RESID 9 (R): CA 57.249 57.249 56.669 0.580 RESID 9 (R): CB 28.280 28.280 29.103 -0.823 RESID 9 (R): H 9.370 9.370 9.243 0.127 RESID 10 (G): CA 45.352 45.352 44.816 0.536 RESID 10 (G): H 8.603 8.603 8.260 0.343 RESID 11 (D): HA 4.962 4.962 4.865 0.097 RESID 11 (D): CA 52.407 52.407 53.084 -0.677 RESID 11 (D): CB 40.121 40.121 42.245 -2.124 RESID 11 (D): H 7.897 7.897 7.749 0.148 RESID 12 (C): HA 5.378 5.378 5.378 0.000 RESID 12 (C): CA 55.685 55.685 57.764 -2.079 RESID 12 (C): CB 46.912 46.912 27.809 19.103 RESID 12 (C): H 8.848 8.848 8.902 -0.054 RESID 13 (R): HA 4.653 4.653 4.830 -0.177 RESID 13 (R): CA 55.068 55.068 53.806 1.262 RESID 13 (R): CB 32.264 32.264 33.757 -1.493 RESID 13 (R): H 8.595 8.595 9.205 -0.610 RESID 14 (C): HA 5.488 5.488 5.020 0.468 RESID 14 (C): CA 55.661 55.661 58.234 -2.573 RESID 14 (C): CB 47.903 47.903 29.203 18.700 RESID 14 (C): H 9.037 9.037 8.530 0.507 RESID 15 (I): HA 4.385 4.385 4.450 -0.065 RESID 15 (I): CA 60.399 60.399 60.209 0.190 RESID 15 (I): CB 40.347 40.347 41.017 -0.670 RESID 15 (I): H 8.761 8.761 9.201 -0.440 RESID 16 (C): HA 5.573 5.573 5.591 -0.018 RESID 16 (C): CA 55.501 55.501 57.773 -2.272 RESID 16 (C): CB 47.716 47.716 29.411 18.305 RESID 16 (C): H 9.090 9.090 9.073 0.017 RESID 17 (T): HA 4.472 4.472 4.610 -0.138 RESID 17 (T): CA 61.147 61.147 61.739 -0.592 RESID 17 (T): CB 70.436 70.436 71.116 -0.680 RESID 17 (T): H 8.784 8.784 9.240 -0.456 N HA C CA CB H RESID 3 (C): ----- 0.061 ----- -2.095 18.326 0.188 RESID 4 (R): ----- -0.127 ----- 0.440 -0.033 -0.412 RESID 5 (C): ----- 0.427 ----- -3.172 19.409 0.304 RESID 6 (L): ----- -0.127 ----- -0.305 -2.390 -0.632 RESID 7 (C): ----- 0.439 ----- -3.058 21.637 0.245 RESID 8 (R): ----- -0.036 ----- 1.171 0.336 -0.400 RESID 9 (R): ----- -0.072 ----- 0.580 -0.823 0.127 RESID 10 (G): ----- ----- ----- 0.536 ----- 0.343 RESID 11 (D): ----- 0.097 ----- -0.677 -2.124 0.148 RESID 12 (C): ----- 0.000 ----- -2.079 19.103 -0.054 RESID 13 (R): ----- -0.177 ----- 1.262 -1.493 -0.610 RESID 14 (C): ----- 0.468 ----- -2.573 18.700 0.507 RESID 15 (I): ----- -0.065 ----- 0.190 -0.670 -0.440 RESID 16 (C): ----- -0.018 ----- -2.272 18.305 0.017 RESID 17 (T): ----- -0.138 ----- -0.592 -0.680 -0.456 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 17 Average Difference: -0.098 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.694 ppm Count: 16 Average Difference: 0.862 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 12.234 ppm Count: 15 Average Difference: -7.215 +/- 10.226 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 16 Average Difference: 0.063 +/- 0.370 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.819 0.061 RESID 2 (F): CA 56.917 56.917 57.096 -0.180 RESID 2 (F): CB 40.772 40.772 41.740 -0.968 RESID 2 (F): H 7.941 7.941 7.807 0.134 RESID 3 (C): HA 5.346 5.346 4.980 0.366 RESID 3 (C): CA 55.462 55.462 57.721 -2.259 RESID 3 (C): CB 47.082 47.082 27.049 20.033 RESID 3 (C): H 8.708 8.708 8.119 0.589 RESID 4 (R): HA 4.583 4.583 4.778 -0.195 RESID 4 (R): CA 55.071 55.071 55.150 -0.079 RESID 4 (R): CB 32.315 32.315 33.930 -1.615 RESID 4 (R): H 8.617 8.617 9.117 -0.500 RESID 5 (C): HA 5.454 5.454 5.008 0.446 RESID 5 (C): CA 55.579 55.579 58.826 -3.247 RESID 5 (C): CB 47.910 47.910 28.212 19.698 RESID 5 (C): H 9.031 9.031 8.768 0.264 RESID 6 (L): HA 4.678 4.678 4.769 -0.091 RESID 6 (L): CA 54.557 54.557 53.588 0.969 RESID 6 (L): CB 44.253 44.253 44.882 -0.629 RESID 6 (L): H 8.684 8.684 9.302 -0.618 RESID 7 (C): HA 5.464 5.464 5.353 0.111 RESID 7 (C): CA 55.556 55.556 57.794 -2.237 RESID 7 (C): CB 47.723 47.723 29.622 18.101 RESID 7 (C): H 9.033 9.033 8.807 0.226 RESID 8 (R): HA 4.510 4.510 4.486 0.024 RESID 8 (R): CA 55.553 55.553 55.661 -0.108 RESID 8 (R): CB 32.290 32.290 31.901 0.389 RESID 8 (R): H 8.554 8.554 9.065 -0.511 RESID 9 (R): HA 3.911 3.911 4.030 -0.119 RESID 9 (R): CA 57.249 57.249 56.261 0.988 RESID 9 (R): CB 28.280 28.280 28.228 0.052 RESID 9 (R): H 9.370 9.370 9.332 0.038 RESID 10 (G): CA 45.352 45.352 44.785 0.567 RESID 10 (G): H 8.603 8.603 8.535 0.068 RESID 11 (D): HA 4.962 4.962 4.692 0.270 RESID 11 (D): CA 52.407 52.407 54.066 -1.659 RESID 11 (D): CB 40.121 40.121 40.851 -0.730 RESID 11 (D): H 7.897 7.897 7.746 0.151 RESID 12 (C): HA 5.378 5.378 5.480 -0.102 RESID 12 (C): CA 55.685 55.685 57.577 -1.892 RESID 12 (C): CB 46.912 46.912 28.041 18.871 RESID 12 (C): H 8.848 8.848 8.303 0.545 RESID 13 (R): HA 4.653 4.653 4.715 -0.062 RESID 13 (R): CA 55.068 55.068 54.723 0.345 RESID 13 (R): CB 32.264 32.264 31.421 0.843 RESID 13 (R): H 8.595 8.595 9.126 -0.531 RESID 14 (C): HA 5.488 5.488 5.125 0.363 RESID 14 (C): CA 55.661 55.661 58.603 -2.942 RESID 14 (C): CB 47.903 47.903 27.590 20.313 RESID 14 (C): H 9.037 9.037 8.649 0.388 RESID 15 (I): HA 4.385 4.385 4.439 -0.054 RESID 15 (I): CA 60.399 60.399 60.276 0.123 RESID 15 (I): CB 40.347 40.347 41.865 -1.518 RESID 15 (I): H 8.761 8.761 9.212 -0.451 RESID 16 (C): HA 5.573 5.573 5.584 -0.011 RESID 16 (C): CA 55.501 55.501 57.702 -2.201 RESID 16 (C): CB 47.716 47.716 29.042 18.674 RESID 16 (C): H 9.090 9.090 8.851 0.239 RESID 17 (T): HA 4.472 4.472 4.696 -0.224 RESID 17 (T): CA 61.147 61.147 61.790 -0.643 RESID 17 (T): CB 70.436 70.436 71.615 -1.179 RESID 17 (T): H 8.784 8.784 9.316 -0.532 N HA C CA CB H RESID 3 (C): ----- 0.366 ----- -2.259 20.033 0.589 RESID 4 (R): ----- -0.195 ----- -0.079 -1.615 -0.500 RESID 5 (C): ----- 0.446 ----- -3.247 19.698 0.264 RESID 6 (L): ----- -0.091 ----- 0.969 -0.629 -0.618 RESID 7 (C): ----- 0.111 ----- -2.237 18.101 0.226 RESID 8 (R): ----- 0.024 ----- -0.108 0.389 -0.511 RESID 9 (R): ----- -0.119 ----- 0.988 0.052 0.038 RESID 10 (G): ----- ----- ----- 0.567 ----- 0.068 RESID 11 (D): ----- 0.270 ----- -1.659 -0.730 0.151 RESID 12 (C): ----- -0.102 ----- -1.892 18.871 0.545 RESID 13 (R): ----- -0.062 ----- 0.345 0.843 -0.531 RESID 14 (C): ----- 0.363 ----- -2.942 20.313 0.388 RESID 15 (I): ----- -0.054 ----- 0.123 -1.518 -0.451 RESID 16 (C): ----- -0.011 ----- -2.201 18.674 0.239 RESID 17 (T): ----- -0.224 ----- -0.643 -1.179 -0.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 17 Average Difference: -0.098 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 16 Average Difference: 0.903 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 12.230 ppm Count: 15 Average Difference: -7.356 +/- 10.113 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 16 Average Difference: 0.031 +/- 0.421 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.918 -0.038 RESID 2 (F): CA 56.917 56.917 56.988 -0.071 RESID 2 (F): CB 40.772 40.772 41.646 -0.874 RESID 2 (F): H 7.941 7.941 7.861 0.080 RESID 3 (C): HA 5.346 5.346 5.262 0.084 RESID 3 (C): CA 55.462 55.462 57.397 -1.935 RESID 3 (C): CB 47.082 47.082 29.764 17.318 RESID 3 (C): H 8.708 8.708 8.357 0.351 RESID 4 (R): HA 4.583 4.583 4.631 -0.048 RESID 4 (R): CA 55.071 55.071 55.547 -0.476 RESID 4 (R): CB 32.315 32.315 33.569 -1.254 RESID 4 (R): H 8.617 8.617 8.930 -0.313 RESID 5 (C): HA 5.454 5.454 5.152 0.302 RESID 5 (C): CA 55.579 55.579 57.877 -2.299 RESID 5 (C): CB 47.910 47.910 29.146 18.764 RESID 5 (C): H 9.031 9.031 8.559 0.472 RESID 6 (L): HA 4.678 4.678 4.899 -0.221 RESID 6 (L): CA 54.557 54.557 53.696 0.861 RESID 6 (L): CB 44.253 44.253 45.435 -1.182 RESID 6 (L): H 8.684 8.684 9.305 -0.621 RESID 7 (C): HA 5.464 5.464 5.429 0.035 RESID 7 (C): CA 55.556 55.556 57.783 -2.227 RESID 7 (C): CB 47.723 47.723 29.898 17.825 RESID 7 (C): H 9.033 9.033 8.796 0.237 RESID 8 (R): HA 4.510 4.510 4.575 -0.065 RESID 8 (R): CA 55.553 55.553 55.337 0.216 RESID 8 (R): CB 32.290 32.290 31.810 0.480 RESID 8 (R): H 8.554 8.554 9.047 -0.493 RESID 9 (R): HA 3.911 3.911 4.014 -0.103 RESID 9 (R): CA 57.249 57.249 57.008 0.241 RESID 9 (R): CB 28.280 28.280 28.725 -0.445 RESID 9 (R): H 9.370 9.370 9.262 0.108 RESID 10 (G): CA 45.352 45.352 44.771 0.581 RESID 10 (G): H 8.603 8.603 8.422 0.181 RESID 11 (D): HA 4.962 4.962 4.731 0.231 RESID 11 (D): CA 52.407 52.407 53.772 -1.365 RESID 11 (D): CB 40.121 40.121 41.021 -0.900 RESID 11 (D): H 7.897 7.897 7.755 0.142 RESID 12 (C): HA 5.378 5.378 5.427 -0.049 RESID 12 (C): CA 55.685 55.685 57.499 -1.814 RESID 12 (C): CB 46.912 46.912 28.914 17.998 RESID 12 (C): H 8.848 8.848 8.494 0.354 RESID 13 (R): HA 4.653 4.653 4.726 -0.073 RESID 13 (R): CA 55.068 55.068 55.401 -0.333 RESID 13 (R): CB 32.264 32.264 33.028 -0.764 RESID 13 (R): H 8.595 8.595 9.393 -0.798 RESID 14 (C): HA 5.488 5.488 5.137 0.351 RESID 14 (C): CA 55.661 55.661 57.981 -2.320 RESID 14 (C): CB 47.903 47.903 28.194 19.709 RESID 14 (C): H 9.037 9.037 8.649 0.388 RESID 15 (I): HA 4.385 4.385 4.568 -0.183 RESID 15 (I): CA 60.399 60.399 60.280 0.119 RESID 15 (I): CB 40.347 40.347 40.255 0.092 RESID 15 (I): H 8.761 8.761 9.236 -0.475 RESID 16 (C): HA 5.573 5.573 5.650 -0.077 RESID 16 (C): CA 55.501 55.501 57.294 -1.793 RESID 16 (C): CB 47.716 47.716 29.442 18.274 RESID 16 (C): H 9.090 9.090 8.966 0.124 RESID 17 (T): HA 4.472 4.472 4.637 -0.165 RESID 17 (T): CA 61.147 61.147 61.751 -0.604 RESID 17 (T): CB 70.436 70.436 70.580 -0.144 RESID 17 (T): H 8.784 8.784 9.127 -0.343 N HA C CA CB H RESID 3 (C): ----- 0.084 ----- -1.935 17.318 0.351 RESID 4 (R): ----- -0.048 ----- -0.476 -1.254 -0.313 RESID 5 (C): ----- 0.302 ----- -2.299 18.764 0.472 RESID 6 (L): ----- -0.221 ----- 0.861 -1.182 -0.621 RESID 7 (C): ----- 0.035 ----- -2.227 17.825 0.237 RESID 8 (R): ----- -0.065 ----- 0.216 0.480 -0.493 RESID 9 (R): ----- -0.103 ----- 0.241 -0.445 0.108 RESID 10 (G): ----- ----- ----- 0.581 ----- 0.181 RESID 11 (D): ----- 0.231 ----- -1.365 -0.900 0.142 RESID 12 (C): ----- -0.049 ----- -1.814 17.998 0.354 RESID 13 (R): ----- -0.073 ----- -0.333 -0.764 -0.798 RESID 14 (C): ----- 0.351 ----- -2.320 19.709 0.388 RESID 15 (I): ----- -0.183 ----- 0.119 0.092 -0.475 RESID 16 (C): ----- -0.077 ----- -1.793 18.274 0.124 RESID 17 (T): ----- -0.165 ----- -0.604 -0.144 -0.343 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 17 Average Difference: -0.046 +/- 0.225 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: 1.361 ppm Count: 16 Average Difference: 0.826 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 11.609 ppm Count: 15 Average Difference: -6.993 +/- 9.592 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 16 Average Difference: 0.038 +/- 0.404 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.917 -0.037 RESID 2 (F): CA 56.917 56.917 56.880 0.037 RESID 2 (F): CB 40.772 40.772 42.199 -1.427 RESID 2 (F): H 7.941 7.941 7.924 0.017 RESID 3 (C): HA 5.346 5.346 5.537 -0.191 RESID 3 (C): CA 55.462 55.462 57.096 -1.634 RESID 3 (C): CB 47.082 47.082 30.822 16.260 RESID 3 (C): H 8.708 8.708 7.991 0.717 RESID 4 (R): HA 4.583 4.583 4.706 -0.123 RESID 4 (R): CA 55.071 55.071 53.791 1.280 RESID 4 (R): CB 32.315 32.315 33.565 -1.250 RESID 4 (R): H 8.617 8.617 9.004 -0.387 RESID 5 (C): HA 5.454 5.454 5.022 0.432 RESID 5 (C): CA 55.579 55.579 58.029 -2.450 RESID 5 (C): CB 47.910 47.910 29.115 18.795 RESID 5 (C): H 9.031 9.031 8.459 0.572 RESID 6 (L): HA 4.678 4.678 4.855 -0.177 RESID 6 (L): CA 54.557 54.557 54.326 0.231 RESID 6 (L): CB 44.253 44.253 46.458 -2.205 RESID 6 (L): H 8.684 8.684 9.209 -0.525 RESID 7 (C): HA 5.464 5.464 5.143 0.321 RESID 7 (C): CA 55.556 55.556 57.954 -2.398 RESID 7 (C): CB 47.723 47.723 27.239 20.484 RESID 7 (C): H 9.033 9.033 8.824 0.209 RESID 8 (R): HA 4.510 4.510 4.562 -0.052 RESID 8 (R): CA 55.553 55.553 53.664 1.889 RESID 8 (R): CB 32.290 32.290 30.211 2.079 RESID 8 (R): H 8.554 8.554 9.020 -0.466 RESID 9 (R): HA 3.911 3.911 3.994 -0.083 RESID 9 (R): CA 57.249 57.249 57.130 0.119 RESID 9 (R): CB 28.280 28.280 28.653 -0.373 RESID 9 (R): H 9.370 9.370 9.323 0.047 RESID 10 (G): CA 45.352 45.352 44.761 0.591 RESID 10 (G): H 8.603 8.603 8.435 0.168 RESID 11 (D): HA 4.962 4.962 4.776 0.186 RESID 11 (D): CA 52.407 52.407 53.199 -0.792 RESID 11 (D): CB 40.121 40.121 40.790 -0.669 RESID 11 (D): H 7.897 7.897 7.784 0.113 RESID 12 (C): HA 5.378 5.378 5.350 0.028 RESID 12 (C): CA 55.685 55.685 57.895 -2.209 RESID 12 (C): CB 46.912 46.912 27.108 19.805 RESID 12 (C): H 8.848 8.848 8.460 0.388 RESID 13 (R): HA 4.653 4.653 4.727 -0.074 RESID 13 (R): CA 55.068 55.068 54.276 0.792 RESID 13 (R): CB 32.264 32.264 33.920 -1.656 RESID 13 (R): H 8.595 8.595 9.336 -0.741 RESID 14 (C): HA 5.488 5.488 5.055 0.433 RESID 14 (C): CA 55.661 55.661 58.177 -2.516 RESID 14 (C): CB 47.903 47.903 29.082 18.820 RESID 14 (C): H 9.037 9.037 8.542 0.495 RESID 15 (I): HA 4.385 4.385 4.385 0.000 RESID 15 (I): CA 60.399 60.399 60.798 -0.399 RESID 15 (I): CB 40.347 40.347 38.717 1.630 RESID 15 (I): H 8.761 8.761 9.255 -0.494 RESID 16 (C): HA 5.573 5.573 5.658 -0.085 RESID 16 (C): CA 55.501 55.501 57.624 -2.123 RESID 16 (C): CB 47.716 47.716 29.831 17.885 RESID 16 (C): H 9.090 9.090 8.982 0.108 RESID 17 (T): HA 4.472 4.472 4.665 -0.193 RESID 17 (T): CA 61.147 61.147 61.728 -0.581 RESID 17 (T): CB 70.436 70.436 70.929 -0.493 RESID 17 (T): H 8.784 8.784 9.209 -0.425 N HA C CA CB H RESID 3 (C): ----- -0.191 ----- -1.634 16.260 0.717 RESID 4 (R): ----- -0.123 ----- 1.280 -1.250 -0.387 RESID 5 (C): ----- 0.432 ----- -2.450 18.795 0.572 RESID 6 (L): ----- -0.177 ----- 0.231 -2.205 -0.525 RESID 7 (C): ----- 0.321 ----- -2.398 20.484 0.209 RESID 8 (R): ----- -0.052 ----- 1.889 2.079 -0.466 RESID 9 (R): ----- -0.083 ----- 0.119 -0.373 0.047 RESID 10 (G): ----- ----- ----- 0.591 ----- 0.168 RESID 11 (D): ----- 0.186 ----- -0.792 -0.669 0.113 RESID 12 (C): ----- 0.028 ----- -2.209 19.805 0.388 RESID 13 (R): ----- -0.074 ----- 0.792 -1.656 -0.741 RESID 14 (C): ----- 0.433 ----- -2.516 18.820 0.495 RESID 15 (I): ----- 0.000 ----- -0.399 1.630 -0.494 RESID 16 (C): ----- -0.085 ----- -2.123 17.885 0.108 RESID 17 (T): ----- -0.193 ----- -0.581 -0.493 -0.425 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 17 Average Difference: -0.069 +/- 0.250 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: 1.531 ppm Count: 16 Average Difference: 0.635 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 11.896 ppm Count: 15 Average Difference: -7.179 +/- 9.818 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 16 Average Difference: 0.013 +/- 0.444 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.860 0.020 RESID 2 (F): CA 56.917 56.917 57.036 -0.119 RESID 2 (F): CB 40.772 40.772 41.961 -1.189 RESID 2 (F): H 7.941 7.941 7.983 -0.042 RESID 3 (C): HA 5.346 5.346 5.238 0.108 RESID 3 (C): CA 55.462 55.462 57.968 -2.506 RESID 3 (C): CB 47.082 47.082 27.070 20.012 RESID 3 (C): H 8.708 8.708 8.037 0.671 RESID 4 (R): HA 4.583 4.583 4.861 -0.278 RESID 4 (R): CA 55.071 55.071 55.127 -0.056 RESID 4 (R): CB 32.315 32.315 34.166 -1.851 RESID 4 (R): H 8.617 8.617 9.104 -0.487 RESID 5 (C): HA 5.454 5.454 5.197 0.257 RESID 5 (C): CA 55.579 55.579 57.432 -1.853 RESID 5 (C): CB 47.910 47.910 27.841 20.069 RESID 5 (C): H 9.031 9.031 8.658 0.373 RESID 6 (L): HA 4.678 4.678 4.814 -0.136 RESID 6 (L): CA 54.557 54.557 53.893 0.664 RESID 6 (L): CB 44.253 44.253 45.611 -1.358 RESID 6 (L): H 8.684 8.684 9.123 -0.439 RESID 7 (C): HA 5.464 5.464 5.358 0.106 RESID 7 (C): CA 55.556 55.556 57.545 -1.990 RESID 7 (C): CB 47.723 47.723 28.319 19.404 RESID 7 (C): H 9.033 9.033 8.456 0.577 RESID 8 (R): HA 4.510 4.510 4.544 -0.034 RESID 8 (R): CA 55.553 55.553 53.938 1.615 RESID 8 (R): CB 32.290 32.290 30.357 1.933 RESID 8 (R): H 8.554 8.554 8.987 -0.433 RESID 9 (R): HA 3.911 3.911 4.031 -0.120 RESID 9 (R): CA 57.249 57.249 56.632 0.617 RESID 9 (R): CB 28.280 28.280 28.360 -0.080 RESID 9 (R): H 9.370 9.370 9.189 0.181 RESID 10 (G): CA 45.352 45.352 44.797 0.555 RESID 10 (G): H 8.603 8.603 8.437 0.166 RESID 11 (D): HA 4.962 4.962 4.806 0.156 RESID 11 (D): CA 52.407 52.407 53.275 -0.868 RESID 11 (D): CB 40.121 40.121 40.930 -0.809 RESID 11 (D): H 7.897 7.897 7.703 0.194 RESID 12 (C): HA 5.378 5.378 5.271 0.107 RESID 12 (C): CA 55.685 55.685 58.034 -2.349 RESID 12 (C): CB 46.912 46.912 26.841 20.071 RESID 12 (C): H 8.848 8.848 8.463 0.385 RESID 13 (R): HA 4.653 4.653 4.748 -0.095 RESID 13 (R): CA 55.068 55.068 55.362 -0.294 RESID 13 (R): CB 32.264 32.264 34.077 -1.813 RESID 13 (R): H 8.595 8.595 9.242 -0.647 RESID 14 (C): HA 5.488 5.488 5.188 0.300 RESID 14 (C): CA 55.661 55.661 57.808 -2.147 RESID 14 (C): CB 47.903 47.903 27.209 20.695 RESID 14 (C): H 9.037 9.037 8.647 0.390 RESID 15 (I): HA 4.385 4.385 4.516 -0.131 RESID 15 (I): CA 60.399 60.399 59.564 0.835 RESID 15 (I): CB 40.347 40.347 42.522 -2.175 RESID 15 (I): H 8.761 8.761 9.183 -0.422 RESID 16 (C): HA 5.573 5.573 5.285 0.288 RESID 16 (C): CA 55.501 55.501 57.779 -2.278 RESID 16 (C): CB 47.716 47.716 27.820 19.896 RESID 16 (C): H 9.090 9.090 8.649 0.441 RESID 17 (T): HA 4.472 4.472 4.710 -0.238 RESID 17 (T): CA 61.147 61.147 61.561 -0.414 RESID 17 (T): CB 70.436 70.436 71.022 -0.586 RESID 17 (T): H 8.784 8.784 9.123 -0.339 N HA C CA CB H RESID 3 (C): ----- 0.108 ----- -2.506 20.012 0.671 RESID 4 (R): ----- -0.278 ----- -0.056 -1.851 -0.487 RESID 5 (C): ----- 0.257 ----- -1.853 20.069 0.373 RESID 6 (L): ----- -0.136 ----- 0.664 -1.358 -0.439 RESID 7 (C): ----- 0.106 ----- -1.990 19.404 0.577 RESID 8 (R): ----- -0.034 ----- 1.615 1.933 -0.433 RESID 9 (R): ----- -0.120 ----- 0.617 -0.080 0.181 RESID 10 (G): ----- ----- ----- 0.555 ----- 0.166 RESID 11 (D): ----- 0.156 ----- -0.868 -0.809 0.194 RESID 12 (C): ----- 0.107 ----- -2.349 20.071 0.385 RESID 13 (R): ----- -0.095 ----- -0.294 -1.813 -0.647 RESID 14 (C): ----- 0.300 ----- -2.147 20.695 0.390 RESID 15 (I): ----- -0.131 ----- 0.835 -2.175 -0.422 RESID 16 (C): ----- 0.288 ----- -2.278 19.896 0.441 RESID 17 (T): ----- -0.238 ----- -0.414 -0.586 -0.339 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 17 Average Difference: -0.065 +/- 0.230 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: 1.467 ppm Count: 16 Average Difference: 0.662 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 12.718 ppm Count: 15 Average Difference: -7.481 +/- 10.646 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 16 Average Difference: -0.036 +/- 0.434 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.910 -0.030 RESID 2 (F): CA 56.917 56.917 56.810 0.107 RESID 2 (F): CB 40.772 40.772 42.535 -1.763 RESID 2 (F): H 7.941 7.941 7.884 0.057 RESID 3 (C): HA 5.346 5.346 5.403 -0.057 RESID 3 (C): CA 55.462 55.462 57.449 -1.987 RESID 3 (C): CB 47.082 47.082 28.300 18.782 RESID 3 (C): H 8.708 8.708 8.098 0.610 RESID 4 (R): HA 4.583 4.583 4.852 -0.269 RESID 4 (R): CA 55.071 55.071 54.498 0.573 RESID 4 (R): CB 32.315 32.315 32.233 0.082 RESID 4 (R): H 8.617 8.617 9.219 -0.602 RESID 5 (C): HA 5.454 5.454 5.248 0.206 RESID 5 (C): CA 55.579 55.579 57.769 -2.190 RESID 5 (C): CB 47.910 47.910 28.576 19.334 RESID 5 (C): H 9.031 9.031 8.818 0.213 RESID 6 (L): HA 4.678 4.678 4.915 -0.237 RESID 6 (L): CA 54.557 54.557 53.813 0.744 RESID 6 (L): CB 44.253 44.253 46.493 -2.240 RESID 6 (L): H 8.684 8.684 9.296 -0.612 RESID 7 (C): HA 5.464 5.464 5.392 0.072 RESID 7 (C): CA 55.556 55.556 57.533 -1.977 RESID 7 (C): CB 47.723 47.723 29.030 18.693 RESID 7 (C): H 9.033 9.033 8.638 0.395 RESID 8 (R): HA 4.510 4.510 4.739 -0.229 RESID 8 (R): CA 55.553 55.553 54.796 0.757 RESID 8 (R): CB 32.290 32.290 32.549 -0.259 RESID 8 (R): H 8.554 8.554 9.028 -0.474 RESID 9 (R): HA 3.911 3.911 4.021 -0.110 RESID 9 (R): CA 57.249 57.249 57.407 -0.158 RESID 9 (R): CB 28.280 28.280 28.831 -0.551 RESID 9 (R): H 9.370 9.370 9.268 0.102 RESID 10 (G): CA 45.352 45.352 44.713 0.639 RESID 10 (G): H 8.603 8.603 8.175 0.428 RESID 11 (D): HA 4.962 4.962 4.888 0.074 RESID 11 (D): CA 52.407 52.407 53.061 -0.654 RESID 11 (D): CB 40.121 40.121 42.203 -2.082 RESID 11 (D): H 7.897 7.897 8.110 -0.213 RESID 12 (C): HA 5.378 5.378 5.043 0.335 RESID 12 (C): CA 55.685 55.685 58.701 -3.016 RESID 12 (C): CB 46.912 46.912 28.120 18.792 RESID 12 (C): H 8.848 8.848 8.933 -0.085 RESID 13 (R): HA 4.653 4.653 4.737 -0.084 RESID 13 (R): CA 55.068 55.068 55.711 -0.643 RESID 13 (R): CB 32.264 32.264 33.899 -1.635 RESID 13 (R): H 8.595 8.595 9.203 -0.608 RESID 14 (C): HA 5.488 5.488 5.028 0.460 RESID 14 (C): CA 55.661 55.661 58.067 -2.406 RESID 14 (C): CB 47.903 47.903 28.988 18.915 RESID 14 (C): H 9.037 9.037 8.604 0.433 RESID 15 (I): HA 4.385 4.385 4.437 -0.052 RESID 15 (I): CA 60.399 60.399 59.313 1.086 RESID 15 (I): CB 40.347 40.347 39.465 0.882 RESID 15 (I): H 8.761 8.761 9.229 -0.468 RESID 16 (C): HA 5.573 5.573 5.653 -0.080 RESID 16 (C): CA 55.501 55.501 57.711 -2.209 RESID 16 (C): CB 47.716 47.716 30.426 17.290 RESID 16 (C): H 9.090 9.090 8.840 0.250 RESID 17 (T): HA 4.472 4.472 4.604 -0.132 RESID 17 (T): CA 61.147 61.147 61.927 -0.780 RESID 17 (T): CB 70.436 70.436 70.475 -0.039 RESID 17 (T): H 8.784 8.784 9.346 -0.562 N HA C CA CB H RESID 3 (C): ----- -0.057 ----- -1.987 18.782 0.610 RESID 4 (R): ----- -0.269 ----- 0.573 0.082 -0.602 RESID 5 (C): ----- 0.206 ----- -2.190 19.334 0.213 RESID 6 (L): ----- -0.237 ----- 0.744 -2.240 -0.612 RESID 7 (C): ----- 0.072 ----- -1.977 18.693 0.395 RESID 8 (R): ----- -0.229 ----- 0.757 -0.259 -0.474 RESID 9 (R): ----- -0.110 ----- -0.158 -0.551 0.102 RESID 10 (G): ----- ----- ----- 0.639 ----- 0.428 RESID 11 (D): ----- 0.074 ----- -0.654 -2.082 -0.213 RESID 12 (C): ----- 0.335 ----- -3.016 18.792 -0.085 RESID 13 (R): ----- -0.084 ----- -0.643 -1.635 -0.608 RESID 14 (C): ----- 0.460 ----- -2.406 18.915 0.433 RESID 15 (I): ----- -0.052 ----- 1.086 0.882 -0.468 RESID 16 (C): ----- -0.080 ----- -2.209 17.290 0.250 RESID 17 (T): ----- -0.132 ----- -0.780 -0.039 -0.562 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 17 Average Difference: -0.030 +/- 0.239 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: 1.520 ppm Count: 16 Average Difference: 0.757 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 11.838 ppm Count: 15 Average Difference: -6.947 +/- 9.922 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 16 Average Difference: 0.071 +/- 0.437 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.792 0.088 RESID 2 (F): CA 56.917 56.917 57.579 -0.662 RESID 2 (F): CB 40.772 40.772 41.174 -0.402 RESID 2 (F): H 7.941 7.941 7.847 0.094 RESID 3 (C): HA 5.346 5.346 5.423 -0.077 RESID 3 (C): CA 55.462 55.462 57.299 -1.837 RESID 3 (C): CB 47.082 47.082 29.836 17.246 RESID 3 (C): H 8.708 8.708 8.201 0.507 RESID 4 (R): HA 4.583 4.583 4.681 -0.098 RESID 4 (R): CA 55.071 55.071 55.650 -0.579 RESID 4 (R): CB 32.315 32.315 34.030 -1.715 RESID 4 (R): H 8.617 8.617 9.147 -0.530 RESID 5 (C): HA 5.454 5.454 5.017 0.437 RESID 5 (C): CA 55.579 55.579 58.076 -2.497 RESID 5 (C): CB 47.910 47.910 28.177 19.733 RESID 5 (C): H 9.031 9.031 8.558 0.473 RESID 6 (L): HA 4.678 4.678 4.768 -0.090 RESID 6 (L): CA 54.557 54.557 53.920 0.637 RESID 6 (L): CB 44.253 44.253 45.932 -1.679 RESID 6 (L): H 8.684 8.684 9.125 -0.441 RESID 7 (C): HA 5.464 5.464 5.087 0.377 RESID 7 (C): CA 55.556 55.556 57.928 -2.372 RESID 7 (C): CB 47.723 47.723 27.327 20.396 RESID 7 (C): H 9.033 9.033 9.004 0.029 RESID 8 (R): HA 4.510 4.510 4.545 -0.035 RESID 8 (R): CA 55.553 55.553 54.641 0.912 RESID 8 (R): CB 32.290 32.290 30.705 1.585 RESID 8 (R): H 8.554 8.554 9.092 -0.538 RESID 9 (R): HA 3.911 3.911 3.980 -0.069 RESID 9 (R): CA 57.249 57.249 57.111 0.138 RESID 9 (R): CB 28.280 28.280 28.607 -0.327 RESID 9 (R): H 9.370 9.370 9.391 -0.021 RESID 10 (G): CA 45.352 45.352 44.713 0.639 RESID 10 (G): H 8.603 8.603 8.439 0.164 RESID 11 (D): HA 4.962 4.962 4.782 0.180 RESID 11 (D): CA 52.407 52.407 53.635 -1.228 RESID 11 (D): CB 40.121 40.121 41.094 -0.973 RESID 11 (D): H 7.897 7.897 7.784 0.113 RESID 12 (C): HA 5.378 5.378 5.489 -0.111 RESID 12 (C): CA 55.685 55.685 57.591 -1.906 RESID 12 (C): CB 46.912 46.912 28.441 18.471 RESID 12 (C): H 8.848 8.848 8.569 0.279 RESID 13 (R): HA 4.653 4.653 4.691 -0.038 RESID 13 (R): CA 55.068 55.068 55.815 -0.747 RESID 13 (R): CB 32.264 32.264 33.679 -1.415 RESID 13 (R): H 8.595 8.595 9.175 -0.580 RESID 14 (C): HA 5.488 5.488 4.904 0.584 RESID 14 (C): CA 55.661 55.661 58.539 -2.878 RESID 14 (C): CB 47.903 47.903 26.996 20.907 RESID 14 (C): H 9.037 9.037 8.570 0.467 RESID 15 (I): HA 4.385 4.385 4.577 -0.192 RESID 15 (I): CA 60.399 60.399 59.580 0.820 RESID 15 (I): CB 40.347 40.347 42.541 -2.194 RESID 15 (I): H 8.761 8.761 9.155 -0.394 RESID 16 (C): HA 5.573 5.573 5.544 0.029 RESID 16 (C): CA 55.501 55.501 57.673 -2.172 RESID 16 (C): CB 47.716 47.716 29.577 18.139 RESID 16 (C): H 9.090 9.090 8.780 0.310 RESID 17 (T): HA 4.472 4.472 4.623 -0.151 RESID 17 (T): CA 61.147 61.147 61.192 -0.045 RESID 17 (T): CB 70.436 70.436 70.820 -0.384 RESID 17 (T): H 8.784 8.784 9.228 -0.444 N HA C CA CB H RESID 3 (C): ----- -0.077 ----- -1.837 17.246 0.507 RESID 4 (R): ----- -0.098 ----- -0.579 -1.715 -0.530 RESID 5 (C): ----- 0.437 ----- -2.497 19.733 0.473 RESID 6 (L): ----- -0.090 ----- 0.637 -1.679 -0.441 RESID 7 (C): ----- 0.377 ----- -2.372 20.396 0.029 RESID 8 (R): ----- -0.035 ----- 0.912 1.585 -0.538 RESID 9 (R): ----- -0.069 ----- 0.138 -0.327 -0.021 RESID 10 (G): ----- ----- ----- 0.639 ----- 0.164 RESID 11 (D): ----- 0.180 ----- -1.228 -0.973 0.113 RESID 12 (C): ----- -0.111 ----- -1.906 18.471 0.279 RESID 13 (R): ----- -0.038 ----- -0.747 -1.415 -0.580 RESID 14 (C): ----- 0.584 ----- -2.878 20.907 0.467 RESID 15 (I): ----- -0.192 ----- 0.820 -2.194 -0.394 RESID 16 (C): ----- 0.029 ----- -2.172 18.139 0.310 RESID 17 (T): ----- -0.151 ----- -0.045 -0.384 -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 17 Average Difference: -0.093 +/- 0.258 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: 1.522 ppm Count: 16 Average Difference: 0.861 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 12.183 ppm Count: 15 Average Difference: -7.159 +/- 10.204 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 16 Average Difference: 0.032 +/- 0.397 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.831 0.049 RESID 2 (F): CA 56.917 56.917 57.292 -0.375 RESID 2 (F): CB 40.772 40.772 41.944 -1.172 RESID 2 (F): H 7.941 7.941 8.029 -0.088 RESID 3 (C): HA 5.346 5.346 5.481 -0.135 RESID 3 (C): CA 55.462 55.462 57.279 -1.817 RESID 3 (C): CB 47.082 47.082 29.101 17.981 RESID 3 (C): H 8.708 8.708 8.158 0.550 RESID 4 (R): HA 4.583 4.583 4.836 -0.253 RESID 4 (R): CA 55.071 55.071 54.410 0.661 RESID 4 (R): CB 32.315 32.315 32.208 0.107 RESID 4 (R): H 8.617 8.617 9.245 -0.628 RESID 5 (C): HA 5.454 5.454 5.011 0.443 RESID 5 (C): CA 55.579 55.579 57.886 -2.307 RESID 5 (C): CB 47.910 47.910 29.471 18.439 RESID 5 (C): H 9.031 9.031 8.649 0.382 RESID 6 (L): HA 4.678 4.678 4.763 -0.085 RESID 6 (L): CA 54.557 54.557 53.810 0.746 RESID 6 (L): CB 44.253 44.253 44.990 -0.738 RESID 6 (L): H 8.684 8.684 9.124 -0.440 RESID 7 (C): HA 5.464 5.464 5.228 0.236 RESID 7 (C): CA 55.556 55.556 58.009 -2.453 RESID 7 (C): CB 47.723 47.723 28.023 19.700 RESID 7 (C): H 9.033 9.033 8.965 0.068 RESID 8 (R): HA 4.510 4.510 4.525 -0.015 RESID 8 (R): CA 55.553 55.553 54.954 0.599 RESID 8 (R): CB 32.290 32.290 30.809 1.481 RESID 8 (R): H 8.554 8.554 9.003 -0.449 RESID 9 (R): HA 3.911 3.911 3.989 -0.078 RESID 9 (R): CA 57.249 57.249 56.713 0.536 RESID 9 (R): CB 28.280 28.280 28.319 -0.039 RESID 9 (R): H 9.370 9.370 9.362 0.008 RESID 10 (G): CA 45.352 45.352 44.688 0.664 RESID 10 (G): H 8.603 8.603 8.354 0.249 RESID 11 (D): HA 4.962 4.962 4.758 0.204 RESID 11 (D): CA 52.407 52.407 53.738 -1.331 RESID 11 (D): CB 40.121 40.121 40.724 -0.603 RESID 11 (D): H 7.897 7.897 7.788 0.109 RESID 12 (C): HA 5.378 5.378 5.476 -0.098 RESID 12 (C): CA 55.685 55.685 57.833 -2.148 RESID 12 (C): CB 46.912 46.912 28.115 18.797 RESID 12 (C): H 8.848 8.848 8.370 0.478 RESID 13 (R): HA 4.653 4.653 4.652 0.001 RESID 13 (R): CA 55.068 55.068 56.076 -1.008 RESID 13 (R): CB 32.264 32.264 33.667 -1.403 RESID 13 (R): H 8.595 8.595 9.202 -0.607 RESID 14 (C): HA 5.488 5.488 4.706 0.782 RESID 14 (C): CA 55.661 55.661 58.270 -2.609 RESID 14 (C): CB 47.903 47.903 28.581 19.323 RESID 14 (C): H 9.037 9.037 8.634 0.403 RESID 15 (I): HA 4.385 4.385 4.437 -0.052 RESID 15 (I): CA 60.399 60.399 59.376 1.023 RESID 15 (I): CB 40.347 40.347 39.127 1.220 RESID 15 (I): H 8.761 8.761 9.059 -0.298 RESID 16 (C): HA 5.573 5.573 5.665 -0.092 RESID 16 (C): CA 55.501 55.501 57.699 -2.198 RESID 16 (C): CB 47.716 47.716 30.005 17.711 RESID 16 (C): H 9.090 9.090 8.951 0.139 RESID 17 (T): HA 4.472 4.472 4.619 -0.147 RESID 17 (T): CA 61.147 61.147 61.599 -0.452 RESID 17 (T): CB 70.436 70.436 70.082 0.354 RESID 17 (T): H 8.784 8.784 9.249 -0.465 N HA C CA CB H RESID 3 (C): ----- -0.135 ----- -1.817 17.981 0.550 RESID 4 (R): ----- -0.253 ----- 0.661 0.107 -0.628 RESID 5 (C): ----- 0.443 ----- -2.307 18.439 0.382 RESID 6 (L): ----- -0.085 ----- 0.746 -0.738 -0.440 RESID 7 (C): ----- 0.236 ----- -2.453 19.700 0.068 RESID 8 (R): ----- -0.015 ----- 0.599 1.481 -0.449 RESID 9 (R): ----- -0.078 ----- 0.536 -0.039 0.008 RESID 10 (G): ----- ----- ----- 0.664 ----- 0.249 RESID 11 (D): ----- 0.204 ----- -1.331 -0.603 0.109 RESID 12 (C): ----- -0.098 ----- -2.148 18.797 0.478 RESID 13 (R): ----- 0.001 ----- -1.008 -1.403 -0.607 RESID 14 (C): ----- 0.782 ----- -2.609 19.323 0.403 RESID 15 (I): ----- -0.052 ----- 1.023 1.220 -0.298 RESID 16 (C): ----- -0.092 ----- -2.198 17.711 0.139 RESID 17 (T): ----- -0.147 ----- -0.452 0.354 -0.465 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 17 Average Difference: -0.087 +/- 0.283 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: 1.524 ppm Count: 16 Average Difference: 0.779 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 11.832 ppm Count: 15 Average Difference: -7.410 +/- 9.547 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 16 Average Difference: 0.037 +/- 0.399 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.763 0.117 RESID 2 (F): CA 56.917 56.917 57.703 -0.786 RESID 2 (F): CB 40.772 40.772 40.387 0.385 RESID 2 (F): H 7.941 7.941 8.052 -0.111 RESID 3 (C): HA 5.346 5.346 5.283 0.063 RESID 3 (C): CA 55.462 55.462 57.137 -1.675 RESID 3 (C): CB 47.082 47.082 30.805 16.277 RESID 3 (C): H 8.708 8.708 8.339 0.369 RESID 4 (R): HA 4.583 4.583 4.602 -0.019 RESID 4 (R): CA 55.071 55.071 54.028 1.043 RESID 4 (R): CB 32.315 32.315 32.824 -0.509 RESID 4 (R): H 8.617 8.617 8.925 -0.308 RESID 5 (C): HA 5.454 5.454 5.221 0.233 RESID 5 (C): CA 55.579 55.579 57.894 -2.315 RESID 5 (C): CB 47.910 47.910 28.665 19.245 RESID 5 (C): H 9.031 9.031 8.509 0.522 RESID 6 (L): HA 4.678 4.678 4.815 -0.137 RESID 6 (L): CA 54.557 54.557 54.357 0.200 RESID 6 (L): CB 44.253 44.253 46.463 -2.210 RESID 6 (L): H 8.684 8.684 9.270 -0.586 RESID 7 (C): HA 5.464 5.464 5.169 0.295 RESID 7 (C): CA 55.556 55.556 58.220 -2.664 RESID 7 (C): CB 47.723 47.723 26.682 21.041 RESID 7 (C): H 9.033 9.033 8.795 0.238 RESID 8 (R): HA 4.510 4.510 4.528 -0.018 RESID 8 (R): CA 55.553 55.553 54.129 1.424 RESID 8 (R): CB 32.290 32.290 30.610 1.680 RESID 8 (R): H 8.554 8.554 9.043 -0.489 RESID 9 (R): HA 3.911 3.911 4.018 -0.107 RESID 9 (R): CA 57.249 57.249 57.185 0.063 RESID 9 (R): CB 28.280 28.280 29.092 -0.812 RESID 9 (R): H 9.370 9.370 9.398 -0.028 RESID 10 (G): CA 45.352 45.352 44.684 0.669 RESID 10 (G): H 8.603 8.603 8.303 0.300 RESID 11 (D): HA 4.962 4.962 4.820 0.142 RESID 11 (D): CA 52.407 52.407 53.303 -0.896 RESID 11 (D): CB 40.121 40.121 41.067 -0.946 RESID 11 (D): H 7.897 7.897 7.797 0.100 RESID 12 (C): HA 5.378 5.378 5.148 0.230 RESID 12 (C): CA 55.685 55.685 58.279 -2.594 RESID 12 (C): CB 46.912 46.912 27.291 19.621 RESID 12 (C): H 8.848 8.848 8.536 0.312 RESID 13 (R): HA 4.653 4.653 4.711 -0.058 RESID 13 (R): CA 55.068 55.068 55.736 -0.668 RESID 13 (R): CB 32.264 32.264 34.169 -1.905 RESID 13 (R): H 8.595 8.595 8.969 -0.374 RESID 14 (C): HA 5.488 5.488 5.026 0.462 RESID 14 (C): CA 55.661 55.661 57.929 -2.268 RESID 14 (C): CB 47.903 47.903 28.824 19.079 RESID 14 (C): H 9.037 9.037 8.611 0.426 RESID 15 (I): HA 4.385 4.385 4.372 0.013 RESID 15 (I): CA 60.399 60.399 59.565 0.834 RESID 15 (I): CB 40.347 40.347 37.314 3.033 RESID 15 (I): H 8.761 8.761 9.133 -0.372 RESID 16 (C): HA 5.573 5.573 5.675 -0.102 RESID 16 (C): CA 55.501 55.501 57.397 -1.896 RESID 16 (C): CB 47.716 47.716 31.835 15.881 RESID 16 (C): H 9.090 9.090 8.780 0.310 RESID 17 (T): HA 4.472 4.472 4.585 -0.113 RESID 17 (T): CA 61.147 61.147 61.715 -0.568 RESID 17 (T): CB 70.436 70.436 70.030 0.406 RESID 17 (T): H 8.784 8.784 9.174 -0.390 N HA C CA CB H RESID 3 (C): ----- 0.063 ----- -1.675 16.277 0.369 RESID 4 (R): ----- -0.019 ----- 1.043 -0.509 -0.308 RESID 5 (C): ----- 0.233 ----- -2.315 19.245 0.522 RESID 6 (L): ----- -0.137 ----- 0.200 -2.210 -0.586 RESID 7 (C): ----- 0.295 ----- -2.664 21.041 0.238 RESID 8 (R): ----- -0.018 ----- 1.424 1.680 -0.489 RESID 9 (R): ----- -0.107 ----- 0.063 -0.812 -0.028 RESID 10 (G): ----- ----- ----- 0.669 ----- 0.300 RESID 11 (D): ----- 0.142 ----- -0.896 -0.946 0.100 RESID 12 (C): ----- 0.230 ----- -2.594 19.621 0.312 RESID 13 (R): ----- -0.058 ----- -0.668 -1.905 -0.374 RESID 14 (C): ----- 0.462 ----- -2.268 19.079 0.426 RESID 15 (I): ----- 0.013 ----- 0.834 3.033 -0.372 RESID 16 (C): ----- -0.102 ----- -1.896 15.881 0.310 RESID 17 (T): ----- -0.113 ----- -0.568 0.406 -0.390 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 17 Average Difference: -0.098 +/- 0.205 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: 1.525 ppm Count: 16 Average Difference: 0.756 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 11.837 ppm Count: 15 Average Difference: -7.351 +/- 9.604 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 16 Average Difference: 0.005 +/- 0.371 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.939 -0.059 RESID 2 (F): CA 56.917 56.917 56.339 0.578 RESID 2 (F): CB 40.772 40.772 41.504 -0.732 RESID 2 (F): H 7.941 7.941 7.877 0.064 RESID 3 (C): HA 5.346 5.346 5.064 0.282 RESID 3 (C): CA 55.462 55.462 57.301 -1.839 RESID 3 (C): CB 47.082 47.082 28.980 18.102 RESID 3 (C): H 8.708 8.708 8.535 0.173 RESID 4 (R): HA 4.583 4.583 4.506 0.077 RESID 4 (R): CA 55.071 55.071 55.414 -0.344 RESID 4 (R): CB 32.315 32.315 32.864 -0.549 RESID 4 (R): H 8.617 8.617 8.583 0.034 RESID 5 (C): HA 5.454 5.454 5.181 0.273 RESID 5 (C): CA 55.579 55.579 57.461 -1.882 RESID 5 (C): CB 47.910 47.910 28.214 19.696 RESID 5 (C): H 9.031 9.031 8.566 0.465 RESID 6 (L): HA 4.678 4.678 4.949 -0.271 RESID 6 (L): CA 54.557 54.557 53.651 0.906 RESID 6 (L): CB 44.253 44.253 44.457 -0.204 RESID 6 (L): H 8.684 8.684 9.062 -0.378 RESID 7 (C): HA 5.464 5.464 5.156 0.308 RESID 7 (C): CA 55.556 55.556 58.364 -2.808 RESID 7 (C): CB 47.723 47.723 28.298 19.425 RESID 7 (C): H 9.033 9.033 8.586 0.447 RESID 8 (R): HA 4.510 4.510 4.537 -0.027 RESID 8 (R): CA 55.553 55.553 55.193 0.360 RESID 8 (R): CB 32.290 32.290 31.991 0.299 RESID 8 (R): H 8.554 8.554 9.096 -0.542 RESID 9 (R): HA 3.911 3.911 4.060 -0.149 RESID 9 (R): CA 57.249 57.249 56.982 0.267 RESID 9 (R): CB 28.280 28.280 28.688 -0.408 RESID 9 (R): H 9.370 9.370 9.460 -0.090 RESID 10 (G): CA 45.352 45.352 44.866 0.486 RESID 10 (G): H 8.603 8.603 8.482 0.121 RESID 11 (D): HA 4.962 4.962 4.887 0.075 RESID 11 (D): CA 52.407 52.407 52.735 -0.328 RESID 11 (D): CB 40.121 40.121 41.316 -1.195 RESID 11 (D): H 7.897 7.897 7.770 0.127 RESID 12 (C): HA 5.378 5.378 5.396 -0.018 RESID 12 (C): CA 55.685 55.685 57.928 -2.243 RESID 12 (C): CB 46.912 46.912 28.080 18.832 RESID 12 (C): H 8.848 8.848 8.745 0.103 RESID 13 (R): HA 4.653 4.653 4.714 -0.061 RESID 13 (R): CA 55.068 55.068 55.194 -0.126 RESID 13 (R): CB 32.264 32.264 33.489 -1.225 RESID 13 (R): H 8.595 8.595 9.310 -0.715 RESID 14 (C): HA 5.488 5.488 4.873 0.615 RESID 14 (C): CA 55.661 55.661 57.943 -2.282 RESID 14 (C): CB 47.903 47.903 28.848 19.055 RESID 14 (C): H 9.037 9.037 8.636 0.401 RESID 15 (I): HA 4.385 4.385 4.350 0.035 RESID 15 (I): CA 60.399 60.399 59.241 1.158 RESID 15 (I): CB 40.347 40.347 36.133 4.214 RESID 15 (I): H 8.761 8.761 9.037 -0.276 RESID 16 (C): HA 5.573 5.573 5.518 0.055 RESID 16 (C): CA 55.501 55.501 57.549 -2.048 RESID 16 (C): CB 47.716 47.716 29.327 18.389 RESID 16 (C): H 9.090 9.090 8.822 0.268 RESID 17 (T): HA 4.472 4.472 4.616 -0.144 RESID 17 (T): CA 61.147 61.147 61.800 -0.653 RESID 17 (T): CB 70.436 70.436 70.948 -0.512 RESID 17 (T): H 8.784 8.784 9.111 -0.327 N HA C CA CB H RESID 3 (C): ----- 0.282 ----- -1.839 18.102 0.173 RESID 4 (R): ----- 0.077 ----- -0.344 -0.549 0.034 RESID 5 (C): ----- 0.273 ----- -1.882 19.696 0.465 RESID 6 (L): ----- -0.271 ----- 0.906 -0.204 -0.378 RESID 7 (C): ----- 0.308 ----- -2.808 19.425 0.447 RESID 8 (R): ----- -0.027 ----- 0.360 0.299 -0.542 RESID 9 (R): ----- -0.149 ----- 0.267 -0.408 -0.090 RESID 10 (G): ----- ----- ----- 0.486 ----- 0.121 RESID 11 (D): ----- 0.075 ----- -0.328 -1.195 0.127 RESID 12 (C): ----- -0.018 ----- -2.243 18.832 0.103 RESID 13 (R): ----- -0.061 ----- -0.126 -1.225 -0.715 RESID 14 (C): ----- 0.615 ----- -2.282 19.055 0.401 RESID 15 (I): ----- 0.035 ----- 1.158 4.214 -0.276 RESID 16 (C): ----- 0.055 ----- -2.048 18.389 0.268 RESID 17 (T): ----- -0.144 ----- -0.653 -0.512 -0.327 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 17 Average Difference: -0.103 +/- 0.249 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: 1.433 ppm Count: 16 Average Difference: 0.675 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 12.030 ppm Count: 15 Average Difference: -7.546 +/- 9.698 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 16 Average Difference: 0.008 +/- 0.352 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.840 0.040 RESID 2 (F): CA 56.917 56.917 57.048 -0.131 RESID 2 (F): CB 40.772 40.772 40.883 -0.111 RESID 2 (F): H 7.941 7.941 7.818 0.123 RESID 3 (C): HA 5.346 5.346 5.208 0.138 RESID 3 (C): CA 55.462 55.462 57.634 -2.172 RESID 3 (C): CB 47.082 47.082 28.577 18.505 RESID 3 (C): H 8.708 8.708 8.535 0.173 RESID 4 (R): HA 4.583 4.583 4.634 -0.051 RESID 4 (R): CA 55.071 55.071 54.914 0.157 RESID 4 (R): CB 32.315 32.315 32.836 -0.521 RESID 4 (R): H 8.617 8.617 9.224 -0.607 RESID 5 (C): HA 5.454 5.454 4.992 0.462 RESID 5 (C): CA 55.579 55.579 58.734 -3.155 RESID 5 (C): CB 47.910 47.910 28.261 19.649 RESID 5 (C): H 9.031 9.031 8.722 0.309 RESID 6 (L): HA 4.678 4.678 4.857 -0.179 RESID 6 (L): CA 54.557 54.557 54.357 0.200 RESID 6 (L): CB 44.253 44.253 46.906 -2.653 RESID 6 (L): H 8.684 8.684 9.304 -0.620 RESID 7 (C): HA 5.464 5.464 5.522 -0.058 RESID 7 (C): CA 55.556 55.556 57.819 -2.263 RESID 7 (C): CB 47.723 47.723 27.904 19.819 RESID 7 (C): H 9.033 9.033 8.725 0.308 RESID 8 (R): HA 4.510 4.510 4.565 -0.055 RESID 8 (R): CA 55.553 55.553 55.498 0.055 RESID 8 (R): CB 32.290 32.290 33.245 -0.955 RESID 8 (R): H 8.554 8.554 9.147 -0.593 RESID 9 (R): HA 3.911 3.911 4.062 -0.151 RESID 9 (R): CA 57.249 57.249 56.718 0.531 RESID 9 (R): CB 28.280 28.280 29.154 -0.874 RESID 9 (R): H 9.370 9.370 9.277 0.093 RESID 10 (G): CA 45.352 45.352 44.654 0.698 RESID 10 (G): H 8.603 8.603 8.216 0.387 RESID 11 (D): HA 4.962 4.962 4.940 0.022 RESID 11 (D): CA 52.407 52.407 53.016 -0.609 RESID 11 (D): CB 40.121 40.121 42.880 -2.759 RESID 11 (D): H 7.897 7.897 7.727 0.170 RESID 12 (C): HA 5.378 5.378 5.546 -0.168 RESID 12 (C): CA 55.685 55.685 57.837 -2.152 RESID 12 (C): CB 46.912 46.912 28.420 18.492 RESID 12 (C): H 8.848 8.848 8.918 -0.070 RESID 13 (R): HA 4.653 4.653 4.778 -0.125 RESID 13 (R): CA 55.068 55.068 54.780 0.288 RESID 13 (R): CB 32.264 32.264 32.121 0.143 RESID 13 (R): H 8.595 8.595 9.265 -0.670 RESID 14 (C): HA 5.488 5.488 4.764 0.724 RESID 14 (C): CA 55.661 55.661 58.305 -2.644 RESID 14 (C): CB 47.903 47.903 28.472 19.431 RESID 14 (C): H 9.037 9.037 8.570 0.467 RESID 15 (I): HA 4.385 4.385 4.470 -0.085 RESID 15 (I): CA 60.399 60.399 60.170 0.229 RESID 15 (I): CB 40.347 40.347 41.721 -1.375 RESID 15 (I): H 8.761 8.761 8.817 -0.056 RESID 16 (C): HA 5.573 5.573 5.483 0.090 RESID 16 (C): CA 55.501 55.501 57.632 -2.131 RESID 16 (C): CB 47.716 47.716 31.114 16.602 RESID 16 (C): H 9.090 9.090 8.810 0.280 RESID 17 (T): HA 4.472 4.472 4.669 -0.197 RESID 17 (T): CA 61.147 61.147 61.794 -0.647 RESID 17 (T): CB 70.436 70.436 70.659 -0.223 RESID 17 (T): H 8.784 8.784 9.147 -0.363 N HA C CA CB H RESID 3 (C): ----- 0.138 ----- -2.172 18.505 0.173 RESID 4 (R): ----- -0.051 ----- 0.157 -0.521 -0.607 RESID 5 (C): ----- 0.462 ----- -3.155 19.649 0.309 RESID 6 (L): ----- -0.179 ----- 0.200 -2.653 -0.620 RESID 7 (C): ----- -0.058 ----- -2.263 19.819 0.308 RESID 8 (R): ----- -0.055 ----- 0.055 -0.955 -0.593 RESID 9 (R): ----- -0.151 ----- 0.531 -0.874 0.093 RESID 10 (G): ----- ----- ----- 0.698 ----- 0.387 RESID 11 (D): ----- 0.022 ----- -0.609 -2.759 0.170 RESID 12 (C): ----- -0.168 ----- -2.152 18.492 -0.070 RESID 13 (R): ----- -0.125 ----- 0.288 0.143 -0.670 RESID 14 (C): ----- 0.724 ----- -2.644 19.431 0.467 RESID 15 (I): ----- -0.085 ----- 0.229 -1.375 -0.056 RESID 16 (C): ----- 0.090 ----- -2.131 16.602 0.280 RESID 17 (T): ----- -0.197 ----- -0.647 -0.223 -0.363 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 17 Average Difference: -0.062 +/- 0.271 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: 1.536 ppm Count: 16 Average Difference: 0.859 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 11.930 ppm Count: 15 Average Difference: -6.878 +/- 10.090 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 16 Average Difference: 0.042 +/- 0.399 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.894 -0.014 RESID 2 (F): CA 56.917 56.917 57.005 -0.088 RESID 2 (F): CB 40.772 40.772 41.994 -1.222 RESID 2 (F): H 7.941 7.941 7.809 0.132 RESID 3 (C): HA 5.346 5.346 5.354 -0.008 RESID 3 (C): CA 55.462 55.462 57.430 -1.968 RESID 3 (C): CB 47.082 47.082 30.302 16.780 RESID 3 (C): H 8.708 8.708 8.001 0.707 RESID 4 (R): HA 4.583 4.583 4.694 -0.111 RESID 4 (R): CA 55.071 55.071 54.437 0.634 RESID 4 (R): CB 32.315 32.315 33.087 -0.772 RESID 4 (R): H 8.617 8.617 9.049 -0.432 RESID 5 (C): HA 5.454 5.454 5.139 0.315 RESID 5 (C): CA 55.579 55.579 57.633 -2.054 RESID 5 (C): CB 47.910 47.910 28.142 19.768 RESID 5 (C): H 9.031 9.031 8.609 0.422 RESID 6 (L): HA 4.678 4.678 4.834 -0.156 RESID 6 (L): CA 54.557 54.557 54.245 0.312 RESID 6 (L): CB 44.253 44.253 45.763 -1.510 RESID 6 (L): H 8.684 8.684 9.191 -0.507 RESID 7 (C): HA 5.464 5.464 5.340 0.124 RESID 7 (C): CA 55.556 55.556 57.390 -1.834 RESID 7 (C): CB 47.723 47.723 27.761 19.962 RESID 7 (C): H 9.033 9.033 8.623 0.410 RESID 8 (R): HA 4.510 4.510 4.459 0.051 RESID 8 (R): CA 55.553 55.553 55.362 0.191 RESID 8 (R): CB 32.290 32.290 31.341 0.949 RESID 8 (R): H 8.554 8.554 9.093 -0.539 RESID 9 (R): HA 3.911 3.911 4.036 -0.125 RESID 9 (R): CA 57.249 57.249 56.376 0.873 RESID 9 (R): CB 28.280 28.280 28.266 0.014 RESID 9 (R): H 9.370 9.370 9.422 -0.052 RESID 10 (G): CA 45.352 45.352 44.758 0.594 RESID 10 (G): H 8.603 8.603 8.406 0.197 RESID 11 (D): HA 4.962 4.962 4.896 0.066 RESID 11 (D): CA 52.407 52.407 52.926 -0.519 RESID 11 (D): CB 40.121 40.121 41.757 -1.636 RESID 11 (D): H 7.897 7.897 7.788 0.109 RESID 12 (C): HA 5.378 5.378 5.071 0.307 RESID 12 (C): CA 55.685 55.685 58.273 -2.588 RESID 12 (C): CB 46.912 46.912 27.034 19.878 RESID 12 (C): H 8.848 8.848 8.849 -0.001 RESID 13 (R): HA 4.653 4.653 4.845 -0.192 RESID 13 (R): CA 55.068 55.068 54.444 0.624 RESID 13 (R): CB 32.264 32.264 32.454 -0.190 RESID 13 (R): H 8.595 8.595 9.071 -0.476 RESID 14 (C): HA 5.488 5.488 5.080 0.408 RESID 14 (C): CA 55.661 55.661 58.159 -2.498 RESID 14 (C): CB 47.903 47.903 28.424 19.479 RESID 14 (C): H 9.037 9.037 8.587 0.450 RESID 15 (I): HA 4.385 4.385 4.474 -0.089 RESID 15 (I): CA 60.399 60.399 60.474 -0.075 RESID 15 (I): CB 40.347 40.347 41.079 -0.732 RESID 15 (I): H 8.761 8.761 9.198 -0.437 RESID 16 (C): HA 5.573 5.573 5.669 -0.096 RESID 16 (C): CA 55.501 55.501 57.685 -2.184 RESID 16 (C): CB 47.716 47.716 30.958 16.758 RESID 16 (C): H 9.090 9.090 8.802 0.288 RESID 17 (T): HA 4.472 4.472 4.661 -0.189 RESID 17 (T): CA 61.147 61.147 62.071 -0.924 RESID 17 (T): CB 70.436 70.436 71.580 -1.144 RESID 17 (T): H 8.784 8.784 9.313 -0.529 N HA C CA CB H RESID 3 (C): ----- -0.008 ----- -1.968 16.780 0.707 RESID 4 (R): ----- -0.111 ----- 0.634 -0.772 -0.432 RESID 5 (C): ----- 0.315 ----- -2.054 19.768 0.422 RESID 6 (L): ----- -0.156 ----- 0.312 -1.510 -0.507 RESID 7 (C): ----- 0.124 ----- -1.834 19.962 0.410 RESID 8 (R): ----- 0.051 ----- 0.191 0.949 -0.539 RESID 9 (R): ----- -0.125 ----- 0.873 0.014 -0.052 RESID 10 (G): ----- ----- ----- 0.594 ----- 0.197 RESID 11 (D): ----- 0.066 ----- -0.519 -1.636 0.109 RESID 12 (C): ----- 0.307 ----- -2.588 19.878 -0.001 RESID 13 (R): ----- -0.192 ----- 0.624 -0.190 -0.476 RESID 14 (C): ----- 0.408 ----- -2.498 19.479 0.450 RESID 15 (I): ----- -0.089 ----- -0.075 -0.732 -0.437 RESID 16 (C): ----- -0.096 ----- -2.184 16.758 0.288 RESID 17 (T): ----- -0.189 ----- -0.924 -1.144 -0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 17 Average Difference: -0.059 +/- 0.228 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: 1.422 ppm Count: 16 Average Difference: 0.719 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 11.933 ppm Count: 15 Average Difference: -7.092 +/- 9.934 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 16 Average Difference: 0.016 +/- 0.419 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.902 -0.022 RESID 2 (F): CA 56.917 56.917 56.663 0.254 RESID 2 (F): CB 40.772 40.772 41.549 -0.777 RESID 2 (F): H 7.941 7.941 7.797 0.144 RESID 3 (C): HA 5.346 5.346 5.027 0.319 RESID 3 (C): CA 55.462 55.462 57.530 -2.068 RESID 3 (C): CB 47.082 47.082 27.863 19.219 RESID 3 (C): H 8.708 8.708 8.435 0.273 RESID 4 (R): HA 4.583 4.583 4.651 -0.068 RESID 4 (R): CA 55.071 55.071 54.483 0.587 RESID 4 (R): CB 32.315 32.315 32.306 0.009 RESID 4 (R): H 8.617 8.617 9.063 -0.446 RESID 5 (C): HA 5.454 5.454 5.102 0.352 RESID 5 (C): CA 55.579 55.579 58.228 -2.649 RESID 5 (C): CB 47.910 47.910 27.127 20.783 RESID 5 (C): H 9.031 9.031 8.659 0.372 RESID 6 (L): HA 4.678 4.678 4.809 -0.131 RESID 6 (L): CA 54.557 54.557 53.799 0.758 RESID 6 (L): CB 44.253 44.253 46.268 -2.015 RESID 6 (L): H 8.684 8.684 9.289 -0.605 RESID 7 (C): HA 5.464 5.464 5.266 0.198 RESID 7 (C): CA 55.556 55.556 57.904 -2.348 RESID 7 (C): CB 47.723 47.723 28.056 19.667 RESID 7 (C): H 9.033 9.033 8.902 0.131 RESID 8 (R): HA 4.510 4.510 4.477 0.033 RESID 8 (R): CA 55.553 55.553 55.070 0.483 RESID 8 (R): CB 32.290 32.290 31.037 1.253 RESID 8 (R): H 8.554 8.554 9.052 -0.498 RESID 9 (R): HA 3.911 3.911 4.049 -0.138 RESID 9 (R): CA 57.249 57.249 57.280 -0.031 RESID 9 (R): CB 28.280 28.280 28.895 -0.615 RESID 9 (R): H 9.370 9.370 9.269 0.101 RESID 10 (G): CA 45.352 45.352 44.715 0.637 RESID 10 (G): H 8.603 8.603 8.466 0.137 RESID 11 (D): HA 4.962 4.962 4.814 0.148 RESID 11 (D): CA 52.407 52.407 53.849 -1.442 RESID 11 (D): CB 40.121 40.121 41.438 -1.317 RESID 11 (D): H 7.897 7.897 7.800 0.097 RESID 12 (C): HA 5.378 5.378 5.599 -0.221 RESID 12 (C): CA 55.685 55.685 57.615 -1.930 RESID 12 (C): CB 46.912 46.912 28.855 18.057 RESID 12 (C): H 8.848 8.848 8.648 0.200 RESID 13 (R): HA 4.653 4.653 4.715 -0.062 RESID 13 (R): CA 55.068 55.068 55.070 -0.002 RESID 13 (R): CB 32.264 32.264 32.083 0.181 RESID 13 (R): H 8.595 8.595 9.223 -0.628 RESID 14 (C): HA 5.488 5.488 5.168 0.320 RESID 14 (C): CA 55.661 55.661 58.223 -2.562 RESID 14 (C): CB 47.903 47.903 26.927 20.977 RESID 14 (C): H 9.037 9.037 8.665 0.372 RESID 15 (I): HA 4.385 4.385 4.462 -0.077 RESID 15 (I): CA 60.399 60.399 60.267 0.132 RESID 15 (I): CB 40.347 40.347 41.848 -1.501 RESID 15 (I): H 8.761 8.761 9.300 -0.539 RESID 16 (C): HA 5.573 5.573 5.424 0.149 RESID 16 (C): CA 55.501 55.501 57.734 -2.233 RESID 16 (C): CB 47.716 47.716 29.501 18.215 RESID 16 (C): H 9.090 9.090 8.877 0.213 RESID 17 (T): HA 4.472 4.472 4.656 -0.184 RESID 17 (T): CA 61.147 61.147 61.755 -0.608 RESID 17 (T): CB 70.436 70.436 70.886 -0.450 RESID 17 (T): H 8.784 8.784 9.117 -0.333 N HA C CA CB H RESID 3 (C): ----- 0.319 ----- -2.068 19.219 0.273 RESID 4 (R): ----- -0.068 ----- 0.587 0.009 -0.446 RESID 5 (C): ----- 0.352 ----- -2.649 20.783 0.372 RESID 6 (L): ----- -0.131 ----- 0.758 -2.015 -0.605 RESID 7 (C): ----- 0.198 ----- -2.348 19.667 0.131 RESID 8 (R): ----- 0.033 ----- 0.483 1.253 -0.498 RESID 9 (R): ----- -0.138 ----- -0.031 -0.615 0.101 RESID 10 (G): ----- ----- ----- 0.637 ----- 0.137 RESID 11 (D): ----- 0.148 ----- -1.442 -1.317 0.097 RESID 12 (C): ----- -0.221 ----- -1.930 18.057 0.200 RESID 13 (R): ----- -0.062 ----- -0.002 0.181 -0.628 RESID 14 (C): ----- 0.320 ----- -2.562 20.977 0.372 RESID 15 (I): ----- -0.077 ----- 0.132 -1.501 -0.539 RESID 16 (C): ----- 0.149 ----- -2.233 18.215 0.213 RESID 17 (T): ----- -0.184 ----- -0.608 -0.450 -0.333 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 17 Average Difference: -0.081 +/- 0.229 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: 1.504 ppm Count: 16 Average Difference: 0.814 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 12.374 ppm Count: 15 Average Difference: -7.446 +/- 10.230 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 16 Average Difference: 0.063 +/- 0.371 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.865 0.015 RESID 2 (F): CA 56.917 56.917 57.140 -0.223 RESID 2 (F): CB 40.772 40.772 41.973 -1.201 RESID 2 (F): H 7.941 7.941 7.922 0.019 RESID 3 (C): HA 5.346 5.346 5.393 -0.047 RESID 3 (C): CA 55.462 55.462 57.205 -1.742 RESID 3 (C): CB 47.082 47.082 29.512 17.570 RESID 3 (C): H 8.708 8.708 8.011 0.697 RESID 4 (R): HA 4.583 4.583 4.755 -0.172 RESID 4 (R): CA 55.071 55.071 55.161 -0.090 RESID 4 (R): CB 32.315 32.315 33.051 -0.736 RESID 4 (R): H 8.617 8.617 9.012 -0.395 RESID 5 (C): HA 5.454 5.454 5.105 0.349 RESID 5 (C): CA 55.579 55.579 57.998 -2.419 RESID 5 (C): CB 47.910 47.910 28.691 19.219 RESID 5 (C): H 9.031 9.031 8.467 0.564 RESID 6 (L): HA 4.678 4.678 4.814 -0.136 RESID 6 (L): CA 54.557 54.557 53.725 0.832 RESID 6 (L): CB 44.253 44.253 45.137 -0.884 RESID 6 (L): H 8.684 8.684 9.228 -0.544 RESID 7 (C): HA 5.464 5.464 4.954 0.510 RESID 7 (C): CA 55.556 55.556 58.168 -2.612 RESID 7 (C): CB 47.723 47.723 26.619 21.104 RESID 7 (C): H 9.033 9.033 9.059 -0.026 RESID 8 (R): HA 4.510 4.510 4.568 -0.058 RESID 8 (R): CA 55.553 55.553 54.916 0.637 RESID 8 (R): CB 32.290 32.290 31.628 0.662 RESID 8 (R): H 8.554 8.554 8.970 -0.416 RESID 9 (R): HA 3.911 3.911 4.001 -0.090 RESID 9 (R): CA 57.249 57.249 57.176 0.073 RESID 9 (R): CB 28.280 28.280 28.836 -0.556 RESID 9 (R): H 9.370 9.370 9.355 0.015 RESID 10 (G): CA 45.352 45.352 44.754 0.598 RESID 10 (G): H 8.603 8.603 8.370 0.233 RESID 11 (D): HA 4.962 4.962 4.822 0.140 RESID 11 (D): CA 52.407 52.407 53.371 -0.964 RESID 11 (D): CB 40.121 40.121 41.596 -1.475 RESID 11 (D): H 7.897 7.897 7.780 0.117 RESID 12 (C): HA 5.378 5.378 5.436 -0.058 RESID 12 (C): CA 55.685 55.685 57.462 -1.777 RESID 12 (C): CB 46.912 46.912 27.960 18.952 RESID 12 (C): H 8.848 8.848 8.803 0.045 RESID 13 (R): HA 4.653 4.653 4.700 -0.047 RESID 13 (R): CA 55.068 55.068 54.861 0.207 RESID 13 (R): CB 32.264 32.264 33.467 -1.203 RESID 13 (R): H 8.595 8.595 9.181 -0.586 RESID 14 (C): HA 5.488 5.488 5.156 0.332 RESID 14 (C): CA 55.661 55.661 58.238 -2.577 RESID 14 (C): CB 47.903 47.903 27.773 20.130 RESID 14 (C): H 9.037 9.037 8.578 0.459 RESID 15 (I): HA 4.385 4.385 4.396 -0.011 RESID 15 (I): CA 60.399 60.399 60.153 0.246 RESID 15 (I): CB 40.347 40.347 40.170 0.176 RESID 15 (I): H 8.761 8.761 9.285 -0.524 RESID 16 (C): HA 5.573 5.573 5.565 0.008 RESID 16 (C): CA 55.501 55.501 57.602 -2.100 RESID 16 (C): CB 47.716 47.716 30.114 17.602 RESID 16 (C): H 9.090 9.090 8.902 0.188 RESID 17 (T): HA 4.472 4.472 4.660 -0.188 RESID 17 (T): CA 61.147 61.147 61.769 -0.622 RESID 17 (T): CB 70.436 70.436 70.863 -0.427 RESID 17 (T): H 8.784 8.784 9.264 -0.480 N HA C CA CB H RESID 3 (C): ----- -0.047 ----- -1.742 17.570 0.697 RESID 4 (R): ----- -0.172 ----- -0.090 -0.736 -0.395 RESID 5 (C): ----- 0.349 ----- -2.419 19.219 0.564 RESID 6 (L): ----- -0.136 ----- 0.832 -0.884 -0.544 RESID 7 (C): ----- 0.510 ----- -2.612 21.104 -0.026 RESID 8 (R): ----- -0.058 ----- 0.637 0.662 -0.416 RESID 9 (R): ----- -0.090 ----- 0.073 -0.556 0.015 RESID 10 (G): ----- ----- ----- 0.598 ----- 0.233 RESID 11 (D): ----- 0.140 ----- -0.964 -1.475 0.117 RESID 12 (C): ----- -0.058 ----- -1.777 18.952 0.045 RESID 13 (R): ----- -0.047 ----- 0.207 -1.203 -0.586 RESID 14 (C): ----- 0.332 ----- -2.577 20.130 0.459 RESID 15 (I): ----- -0.011 ----- 0.246 0.176 -0.524 RESID 16 (C): ----- 0.008 ----- -2.100 17.602 0.188 RESID 17 (T): ----- -0.188 ----- -0.622 -0.427 -0.480 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 17 Average Difference: -0.076 +/- 0.238 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: 1.433 ppm Count: 16 Average Difference: 0.783 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 12.125 ppm Count: 15 Average Difference: -7.262 +/- 10.050 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 16 Average Difference: 0.040 +/- 0.414 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.878 0.002 RESID 2 (F): CA 56.917 56.917 57.064 -0.147 RESID 2 (F): CB 40.772 40.772 40.937 -0.165 RESID 2 (F): H 7.941 7.941 7.873 0.068 RESID 3 (C): HA 5.346 5.346 5.391 -0.045 RESID 3 (C): CA 55.462 55.462 57.351 -1.889 RESID 3 (C): CB 47.082 47.082 29.014 18.068 RESID 3 (C): H 8.708 8.708 8.456 0.252 RESID 4 (R): HA 4.583 4.583 4.668 -0.085 RESID 4 (R): CA 55.071 55.071 54.813 0.258 RESID 4 (R): CB 32.315 32.315 32.167 0.148 RESID 4 (R): H 8.617 8.617 9.067 -0.450 RESID 5 (C): HA 5.454 5.454 5.201 0.253 RESID 5 (C): CA 55.579 55.579 58.320 -2.741 RESID 5 (C): CB 47.910 47.910 28.127 19.783 RESID 5 (C): H 9.031 9.031 8.565 0.466 RESID 6 (L): HA 4.678 4.678 4.893 -0.215 RESID 6 (L): CA 54.557 54.557 54.179 0.378 RESID 6 (L): CB 44.253 44.253 47.053 -2.800 RESID 6 (L): H 8.684 8.684 9.252 -0.568 RESID 7 (C): HA 5.464 5.464 5.398 0.066 RESID 7 (C): CA 55.556 55.556 57.750 -2.194 RESID 7 (C): CB 47.723 47.723 28.759 18.964 RESID 7 (C): H 9.033 9.033 8.773 0.261 RESID 8 (R): HA 4.510 4.510 4.544 -0.034 RESID 8 (R): CA 55.553 55.553 55.467 0.086 RESID 8 (R): CB 32.290 32.290 32.073 0.217 RESID 8 (R): H 8.554 8.554 8.918 -0.364 RESID 9 (R): HA 3.911 3.911 4.027 -0.116 RESID 9 (R): CA 57.249 57.249 56.497 0.752 RESID 9 (R): CB 28.280 28.280 28.370 -0.090 RESID 9 (R): H 9.370 9.370 9.255 0.115 RESID 10 (G): CA 45.352 45.352 44.794 0.558 RESID 10 (G): H 8.603 8.603 8.445 0.158 RESID 11 (D): HA 4.962 4.962 4.907 0.055 RESID 11 (D): CA 52.407 52.407 53.033 -0.626 RESID 11 (D): CB 40.121 40.121 41.638 -1.517 RESID 11 (D): H 7.897 7.897 7.769 0.128 RESID 12 (C): HA 5.378 5.378 5.473 -0.095 RESID 12 (C): CA 55.685 55.685 57.778 -2.093 RESID 12 (C): CB 46.912 46.912 28.376 18.536 RESID 12 (C): H 8.848 8.848 8.840 0.008 RESID 13 (R): HA 4.653 4.653 4.725 -0.072 RESID 13 (R): CA 55.068 55.068 54.893 0.175 RESID 13 (R): CB 32.264 32.264 33.323 -1.059 RESID 13 (R): H 8.595 8.595 9.193 -0.598 RESID 14 (C): HA 5.488 5.488 5.059 0.429 RESID 14 (C): CA 55.661 55.661 58.369 -2.708 RESID 14 (C): CB 47.903 47.903 28.304 19.599 RESID 14 (C): H 9.037 9.037 8.534 0.503 RESID 15 (I): HA 4.385 4.385 4.428 -0.043 RESID 15 (I): CA 60.399 60.399 60.194 0.205 RESID 15 (I): CB 40.347 40.347 40.953 -0.606 RESID 15 (I): H 8.761 8.761 9.265 -0.504 RESID 16 (C): HA 5.573 5.573 5.509 0.064 RESID 16 (C): CA 55.501 55.501 57.803 -2.302 RESID 16 (C): CB 47.716 47.716 29.487 18.229 RESID 16 (C): H 9.090 9.090 9.009 0.081 RESID 17 (T): HA 4.472 4.472 4.599 -0.127 RESID 17 (T): CA 61.147 61.147 61.939 -0.792 RESID 17 (T): CB 70.436 70.436 71.698 -1.262 RESID 17 (T): H 8.784 8.784 9.176 -0.392 N HA C CA CB H RESID 3 (C): ----- -0.045 ----- -1.889 18.068 0.252 RESID 4 (R): ----- -0.085 ----- 0.258 0.148 -0.450 RESID 5 (C): ----- 0.253 ----- -2.741 19.783 0.466 RESID 6 (L): ----- -0.215 ----- 0.378 -2.800 -0.568 RESID 7 (C): ----- 0.066 ----- -2.194 18.964 0.261 RESID 8 (R): ----- -0.034 ----- 0.086 0.217 -0.364 RESID 9 (R): ----- -0.116 ----- 0.752 -0.090 0.115 RESID 10 (G): ----- ----- ----- 0.558 ----- 0.158 RESID 11 (D): ----- 0.055 ----- -0.626 -1.517 0.128 RESID 12 (C): ----- -0.095 ----- -2.093 18.536 0.008 RESID 13 (R): ----- -0.072 ----- 0.175 -1.059 -0.598 RESID 14 (C): ----- 0.429 ----- -2.708 19.599 0.503 RESID 15 (I): ----- -0.043 ----- 0.205 -0.606 -0.504 RESID 16 (C): ----- 0.064 ----- -2.302 18.229 0.081 RESID 17 (T): ----- -0.127 ----- -0.792 -1.262 -0.392 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 17 Average Difference: -0.046 +/- 0.211 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: 1.481 ppm Count: 16 Average Difference: 0.817 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 11.974 ppm Count: 15 Average Difference: -7.070 +/- 10.004 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 16 Average Difference: 0.052 +/- 0.369 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.917 -0.037 RESID 2 (F): CA 56.917 56.917 56.818 0.099 RESID 2 (F): CB 40.772 40.772 42.328 -1.556 RESID 2 (F): H 7.941 7.941 7.880 0.061 RESID 3 (C): HA 5.346 5.346 5.310 0.036 RESID 3 (C): CA 55.462 55.462 57.493 -2.031 RESID 3 (C): CB 47.082 47.082 27.641 19.441 RESID 3 (C): H 8.708 8.708 8.152 0.556 RESID 4 (R): HA 4.583 4.583 4.777 -0.194 RESID 4 (R): CA 55.071 55.071 54.905 0.166 RESID 4 (R): CB 32.315 32.315 34.270 -1.955 RESID 4 (R): H 8.617 8.617 9.152 -0.535 RESID 5 (C): HA 5.454 5.454 5.073 0.381 RESID 5 (C): CA 55.579 55.579 57.761 -2.183 RESID 5 (C): CB 47.910 47.910 27.910 20.000 RESID 5 (C): H 9.031 9.031 8.739 0.292 RESID 6 (L): HA 4.678 4.678 5.023 -0.345 RESID 6 (L): CA 54.557 54.557 53.282 1.275 RESID 6 (L): CB 44.253 44.253 44.600 -0.347 RESID 6 (L): H 8.684 8.684 9.116 -0.432 RESID 7 (C): HA 5.464 5.464 5.305 0.159 RESID 7 (C): CA 55.556 55.556 58.168 -2.612 RESID 7 (C): CB 47.723 47.723 28.135 19.588 RESID 7 (C): H 9.033 9.033 8.563 0.470 RESID 8 (R): HA 4.510 4.510 4.602 -0.092 RESID 8 (R): CA 55.553 55.553 54.763 0.790 RESID 8 (R): CB 32.290 32.290 31.836 0.454 RESID 8 (R): H 8.554 8.554 9.021 -0.467 RESID 9 (R): HA 3.911 3.911 4.012 -0.101 RESID 9 (R): CA 57.249 57.249 57.023 0.226 RESID 9 (R): CB 28.280 28.280 28.729 -0.449 RESID 9 (R): H 9.370 9.370 9.397 -0.027 RESID 10 (G): CA 45.352 45.352 44.860 0.492 RESID 10 (G): H 8.603 8.603 8.453 0.150 RESID 11 (D): HA 4.962 4.962 4.819 0.143 RESID 11 (D): CA 52.407 52.407 53.522 -1.115 RESID 11 (D): CB 40.121 40.121 41.594 -1.473 RESID 11 (D): H 7.897 7.897 7.724 0.173 RESID 12 (C): HA 5.378 5.378 5.518 -0.140 RESID 12 (C): CA 55.685 55.685 57.589 -1.904 RESID 12 (C): CB 46.912 46.912 28.558 18.354 RESID 12 (C): H 8.848 8.848 8.745 0.103 RESID 13 (R): HA 4.653 4.653 4.698 -0.045 RESID 13 (R): CA 55.068 55.068 54.958 0.110 RESID 13 (R): CB 32.264 32.264 33.194 -0.930 RESID 13 (R): H 8.595 8.595 9.135 -0.540 RESID 14 (C): HA 5.488 5.488 5.065 0.423 RESID 14 (C): CA 55.661 55.661 58.426 -2.765 RESID 14 (C): CB 47.903 47.903 28.054 19.849 RESID 14 (C): H 9.037 9.037 8.491 0.546 RESID 15 (I): HA 4.385 4.385 4.542 -0.157 RESID 15 (I): CA 60.399 60.399 59.536 0.863 RESID 15 (I): CB 40.347 40.347 42.587 -2.240 RESID 15 (I): H 8.761 8.761 9.220 -0.459 RESID 16 (C): HA 5.573 5.573 5.530 0.043 RESID 16 (C): CA 55.501 55.501 57.727 -2.226 RESID 16 (C): CB 47.716 47.716 27.825 19.891 RESID 16 (C): H 9.090 9.090 8.919 0.171 RESID 17 (T): HA 4.472 4.472 4.681 -0.209 RESID 17 (T): CA 61.147 61.147 61.602 -0.455 RESID 17 (T): CB 70.436 70.436 71.114 -0.678 RESID 17 (T): H 8.784 8.784 9.321 -0.537 N HA C CA CB H RESID 3 (C): ----- 0.036 ----- -2.031 19.441 0.556 RESID 4 (R): ----- -0.194 ----- 0.166 -1.955 -0.535 RESID 5 (C): ----- 0.381 ----- -2.183 20.000 0.292 RESID 6 (L): ----- -0.345 ----- 1.275 -0.347 -0.432 RESID 7 (C): ----- 0.159 ----- -2.612 19.588 0.470 RESID 8 (R): ----- -0.092 ----- 0.790 0.454 -0.467 RESID 9 (R): ----- -0.101 ----- 0.226 -0.449 -0.027 RESID 10 (G): ----- ----- ----- 0.492 ----- 0.150 RESID 11 (D): ----- 0.143 ----- -1.115 -1.473 0.173 RESID 12 (C): ----- -0.140 ----- -1.904 18.354 0.103 RESID 13 (R): ----- -0.045 ----- 0.110 -0.930 -0.540 RESID 14 (C): ----- 0.423 ----- -2.765 19.849 0.546 RESID 15 (I): ----- -0.157 ----- 0.863 -2.240 -0.459 RESID 16 (C): ----- 0.043 ----- -2.226 19.891 0.171 RESID 17 (T): ----- -0.209 ----- -0.455 -0.678 -0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 17 Average Difference: -0.039 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 16 Average Difference: 0.704 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 12.392 ppm Count: 15 Average Difference: -7.197 +/- 10.442 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 16 Average Difference: 0.030 +/- 0.406 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.827 0.053 RESID 2 (F): CA 56.917 56.917 57.227 -0.310 RESID 2 (F): CB 40.772 40.772 41.203 -0.431 RESID 2 (F): H 7.941 7.941 7.823 0.118 RESID 3 (C): HA 5.346 5.346 5.208 0.138 RESID 3 (C): CA 55.462 55.462 57.845 -2.383 RESID 3 (C): CB 47.082 47.082 28.091 18.991 RESID 3 (C): H 8.708 8.708 8.292 0.416 RESID 4 (R): HA 4.583 4.583 4.738 -0.155 RESID 4 (R): CA 55.071 55.071 54.421 0.650 RESID 4 (R): CB 32.315 32.315 33.987 -1.672 RESID 4 (R): H 8.617 8.617 9.093 -0.476 RESID 5 (C): HA 5.454 5.454 4.954 0.500 RESID 5 (C): CA 55.579 55.579 58.886 -3.307 RESID 5 (C): CB 47.910 47.910 28.114 19.796 RESID 5 (C): H 9.031 9.031 8.765 0.266 RESID 6 (L): HA 4.678 4.678 4.789 -0.111 RESID 6 (L): CA 54.557 54.557 53.986 0.571 RESID 6 (L): CB 44.253 44.253 44.631 -0.378 RESID 6 (L): H 8.684 8.684 9.128 -0.444 RESID 7 (C): HA 5.464 5.464 5.346 0.118 RESID 7 (C): CA 55.556 55.556 57.655 -2.099 RESID 7 (C): CB 47.723 47.723 28.751 18.972 RESID 7 (C): H 9.033 9.033 8.867 0.166 RESID 8 (R): HA 4.510 4.510 4.520 -0.010 RESID 8 (R): CA 55.553 55.553 56.043 -0.490 RESID 8 (R): CB 32.290 32.290 32.628 -0.338 RESID 8 (R): H 8.554 8.554 9.026 -0.472 RESID 9 (R): HA 3.911 3.911 4.061 -0.150 RESID 9 (R): CA 57.249 57.249 56.895 0.354 RESID 9 (R): CB 28.280 28.280 28.745 -0.465 RESID 9 (R): H 9.370 9.370 9.317 0.053 RESID 10 (G): CA 45.352 45.352 44.848 0.504 RESID 10 (G): H 8.603 8.603 8.481 0.122 RESID 11 (D): HA 4.962 4.962 4.824 0.138 RESID 11 (D): CA 52.407 52.407 53.604 -1.197 RESID 11 (D): CB 40.121 40.121 41.543 -1.422 RESID 11 (D): H 7.897 7.897 7.717 0.180 RESID 12 (C): HA 5.378 5.378 5.461 -0.083 RESID 12 (C): CA 55.685 55.685 57.733 -2.048 RESID 12 (C): CB 46.912 46.912 28.605 18.307 RESID 12 (C): H 8.848 8.848 8.718 0.130 RESID 13 (R): HA 4.653 4.653 4.756 -0.103 RESID 13 (R): CA 55.068 55.068 54.429 0.639 RESID 13 (R): CB 32.264 32.264 32.786 -0.522 RESID 13 (R): H 8.595 8.595 9.207 -0.612 RESID 14 (C): HA 5.488 5.488 4.709 0.779 RESID 14 (C): CA 55.661 55.661 58.777 -3.116 RESID 14 (C): CB 47.903 47.903 27.660 20.243 RESID 14 (C): H 9.037 9.037 8.877 0.161 RESID 15 (I): HA 4.385 4.385 4.443 -0.058 RESID 15 (I): CA 60.399 60.399 59.285 1.114 RESID 15 (I): CB 40.347 40.347 40.706 -0.359 RESID 15 (I): H 8.761 8.761 9.006 -0.245 RESID 16 (C): HA 5.573 5.573 5.047 0.526 RESID 16 (C): CA 55.501 55.501 57.973 -2.472 RESID 16 (C): CB 47.716 47.716 28.655 19.061 RESID 16 (C): H 9.090 9.090 9.010 0.080 RESID 17 (T): HA 4.472 4.472 4.599 -0.127 RESID 17 (T): CA 61.147 61.147 61.100 0.047 RESID 17 (T): CB 70.436 70.436 70.813 -0.377 RESID 17 (T): H 8.784 8.784 9.165 -0.381 N HA C CA CB H RESID 3 (C): ----- 0.138 ----- -2.383 18.991 0.416 RESID 4 (R): ----- -0.155 ----- 0.650 -1.672 -0.476 RESID 5 (C): ----- 0.500 ----- -3.307 19.796 0.266 RESID 6 (L): ----- -0.111 ----- 0.571 -0.378 -0.444 RESID 7 (C): ----- 0.118 ----- -2.099 18.972 0.166 RESID 8 (R): ----- -0.010 ----- -0.490 -0.338 -0.472 RESID 9 (R): ----- -0.150 ----- 0.354 -0.465 0.053 RESID 10 (G): ----- ----- ----- 0.504 ----- 0.122 RESID 11 (D): ----- 0.138 ----- -1.197 -1.422 0.180 RESID 12 (C): ----- -0.083 ----- -2.048 18.307 0.130 RESID 13 (R): ----- -0.103 ----- 0.639 -0.522 -0.612 RESID 14 (C): ----- 0.779 ----- -3.116 20.243 0.161 RESID 15 (I): ----- -0.058 ----- 1.114 -0.359 -0.245 RESID 16 (C): ----- 0.526 ----- -2.472 19.061 0.080 RESID 17 (T): ----- -0.127 ----- 0.047 -0.377 -0.381 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 17 Average Difference: -0.133 +/- 0.298 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: 1.688 ppm Count: 16 Average Difference: 0.846 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 12.184 ppm Count: 15 Average Difference: -7.294 +/- 10.102 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 16 Average Difference: 0.059 +/- 0.322 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.880 4.880 4.913 -0.033 RESID 2 (F): CA 56.917 56.917 56.534 0.383 RESID 2 (F): CB 40.772 40.772 41.867 -1.095 RESID 2 (F): H 7.941 7.941 7.816 0.125 RESID 3 (C): HA 5.346 5.346 5.271 0.075 RESID 3 (C): CA 55.462 55.462 57.251 -1.789 RESID 3 (C): CB 47.082 47.082 28.955 18.127 RESID 3 (C): H 8.708 8.708 8.394 0.314 RESID 4 (R): HA 4.583 4.583 4.564 0.019 RESID 4 (R): CA 55.071 55.071 54.826 0.245 RESID 4 (R): CB 32.315 32.315 33.411 -1.097 RESID 4 (R): H 8.617 8.617 9.062 -0.445 RESID 5 (C): HA 5.454 5.454 5.116 0.338 RESID 5 (C): CA 55.579 55.579 58.153 -2.574 RESID 5 (C): CB 47.910 47.910 27.130 20.780 RESID 5 (C): H 9.031 9.031 8.599 0.432 RESID 6 (L): HA 4.678 4.678 4.825 -0.147 RESID 6 (L): CA 54.557 54.557 53.723 0.834 RESID 6 (L): CB 44.253 44.253 46.590 -2.337 RESID 6 (L): H 8.684 8.684 9.294 -0.610 RESID 7 (C): HA 5.464 5.464 5.444 0.020 RESID 7 (C): CA 55.556 55.556 57.772 -2.216 RESID 7 (C): CB 47.723 47.723 28.857 18.866 RESID 7 (C): H 9.033 9.033 8.825 0.208 RESID 8 (R): HA 4.510 4.510 4.541 -0.031 RESID 8 (R): CA 55.553 55.553 55.093 0.461 RESID 8 (R): CB 32.290 32.290 31.020 1.270 RESID 8 (R): H 8.554 8.554 9.043 -0.489 RESID 9 (R): HA 3.911 3.911 4.020 -0.109 RESID 9 (R): CA 57.249 57.249 56.742 0.507 RESID 9 (R): CB 28.280 28.280 28.439 -0.160 RESID 9 (R): H 9.370 9.370 9.340 0.030 RESID 10 (G): CA 45.352 45.352 44.691 0.661 RESID 10 (G): H 8.603 8.603 8.314 0.289 RESID 11 (D): HA 4.962 4.962 4.796 0.166 RESID 11 (D): CA 52.407 52.407 53.482 -1.075 RESID 11 (D): CB 40.121 40.121 41.041 -0.920 RESID 11 (D): H 7.897 7.897 7.761 0.136 RESID 12 (C): HA 5.378 5.378 5.515 -0.137 RESID 12 (C): CA 55.685 55.685 57.809 -2.124 RESID 12 (C): CB 46.912 46.912 28.363 18.549 RESID 12 (C): H 8.848 8.848 8.553 0.294 RESID 13 (R): HA 4.653 4.653 4.699 -0.046 RESID 13 (R): CA 55.068 55.068 55.802 -0.734 RESID 13 (R): CB 32.264 32.264 34.025 -1.761 RESID 13 (R): H 8.595 8.595 9.298 -0.703 RESID 14 (C): HA 5.488 5.488 5.208 0.280 RESID 14 (C): CA 55.661 55.661 58.005 -2.344 RESID 14 (C): CB 47.903 47.903 27.716 20.187 RESID 14 (C): H 9.037 9.037 8.610 0.427 RESID 15 (I): HA 4.385 4.385 4.469 -0.084 RESID 15 (I): CA 60.399 60.399 59.353 1.046 RESID 15 (I): CB 40.347 40.347 40.940 -0.593 RESID 15 (I): H 8.761 8.761 9.236 -0.475 RESID 16 (C): HA 5.573 5.573 5.518 0.055 RESID 16 (C): CA 55.501 55.501 57.635 -2.134 RESID 16 (C): CB 47.716 47.716 30.794 16.922 RESID 16 (C): H 9.090 9.090 8.745 0.345 RESID 17 (T): HA 4.472 4.472 4.607 -0.135 RESID 17 (T): CA 61.147 61.147 61.662 -0.515 RESID 17 (T): CB 70.436 70.436 70.431 0.004 RESID 17 (T): H 8.784 8.784 9.176 -0.392 N HA C CA CB H RESID 3 (C): ----- 0.075 ----- -1.789 18.127 0.314 RESID 4 (R): ----- 0.019 ----- 0.245 -1.097 -0.445 RESID 5 (C): ----- 0.338 ----- -2.574 20.780 0.432 RESID 6 (L): ----- -0.147 ----- 0.834 -2.337 -0.610 RESID 7 (C): ----- 0.020 ----- -2.216 18.866 0.208 RESID 8 (R): ----- -0.031 ----- 0.461 1.270 -0.489 RESID 9 (R): ----- -0.109 ----- 0.507 -0.160 0.030 RESID 10 (G): ----- ----- ----- 0.661 ----- 0.289 RESID 11 (D): ----- 0.166 ----- -1.075 -0.920 0.136 RESID 12 (C): ----- -0.137 ----- -2.124 18.549 0.294 RESID 13 (R): ----- -0.046 ----- -0.734 -1.761 -0.703 RESID 14 (C): ----- 0.280 ----- -2.344 20.187 0.427 RESID 15 (I): ----- -0.084 ----- 1.046 -0.593 -0.475 RESID 16 (C): ----- 0.055 ----- -2.134 16.922 0.345 RESID 17 (T): ----- -0.135 ----- -0.515 0.004 -0.392 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 17 Average Difference: -0.053 +/- 0.194 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: 1.461 ppm Count: 16 Average Difference: 0.710 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 12.022 ppm Count: 15 Average Difference: -7.116 +/- 10.030 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 16 Average Difference: 0.032 +/- 0.408 ppm