For BMRB entry 18783: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.677 -0.153 RESID 3 (C): CA 53.061 53.061 58.015 -4.954 RESID 3 (C): CB 43.713 43.713 28.632 15.081 RESID 3 (C): H 7.424 7.424 7.373 0.051 RESID 4 (A): HA 4.245 4.245 5.007 -0.762 RESID 4 (A): CA 50.669 50.669 50.607 0.062 RESID 4 (A): CB 21.598 21.598 22.133 -0.535 RESID 4 (A): H 8.691 8.691 8.055 0.636 RESID 5 (F): HA 4.551 4.551 4.509 0.042 RESID 5 (F): CA 53.409 53.409 57.274 -3.865 RESID 5 (F): CB 39.896 39.896 41.463 -1.567 RESID 6 (E): HA 3.340 3.340 4.305 -0.965 RESID 6 (E): CA 57.472 57.472 57.749 -0.277 RESID 6 (E): CB 29.012 29.012 29.973 -0.961 RESID 6 (E): H 8.221 8.221 8.590 -0.369 RESID 7 (G): CA 45.431 45.431 44.938 0.493 RESID 7 (G): H 8.717 8.717 8.696 0.021 RESID 8 (E): HA 4.316 4.316 4.604 -0.288 RESID 8 (E): CA 54.126 54.126 54.745 -0.619 RESID 8 (E): CB 32.851 32.851 32.399 0.452 RESID 8 (E): H 7.304 7.304 7.606 -0.302 RESID 9 (S): HA 4.728 4.728 5.494 -0.766 RESID 9 (S): CA 58.770 58.770 57.986 0.784 RESID 9 (S): CB 64.148 64.148 63.424 0.724 RESID 9 (S): H 8.066 8.066 8.418 -0.352 RESID 10 (C): HA 5.048 5.048 4.822 0.226 RESID 10 (C): CA 52.824 52.824 55.932 -3.108 RESID 10 (C): CB 49.151 49.151 31.583 17.568 RESID 10 (C): H 8.073 8.073 9.165 -1.092 RESID 11 (N): HA 5.064 5.064 5.187 -0.123 RESID 11 (N): CA 52.811 52.811 52.312 0.499 RESID 11 (N): CB 42.653 42.653 40.226 2.427 RESID 11 (N): H 8.092 8.092 8.628 -0.536 RESID 12 (V): HA 3.547 3.547 4.236 -0.689 RESID 12 (V): CA 65.361 65.361 62.102 3.259 RESID 12 (V): CB 31.332 31.332 30.963 0.369 RESID 12 (V): H 8.440 8.440 8.134 0.306 RESID 13 (E): HA 4.191 4.191 4.325 -0.134 RESID 13 (E): CA 56.098 56.098 57.288 -1.190 RESID 13 (E): CB 29.580 29.580 31.288 -1.708 RESID 13 (E): H 7.542 7.542 8.142 -0.600 RESID 14 (F): HA 4.486 4.486 4.648 -0.162 RESID 14 (F): CA 57.897 57.897 57.955 -0.058 RESID 14 (F): CB 41.999 41.999 39.848 2.151 RESID 14 (F): H 7.461 7.461 6.829 0.632 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.923 1.226 RESID 15 (Y): CB 39.039 39.039 38.939 0.100 RESID 15 (Y): H 8.283 8.283 7.340 0.943 RESID 16 (P): HA 4.159 4.159 4.696 -0.537 RESID 16 (P): CA 62.079 62.079 62.290 -0.211 RESID 16 (P): CB 31.985 31.985 32.879 -0.894 RESID 17 (C): HA 4.533 4.533 4.241 0.292 RESID 17 (C): CA 55.788 55.788 59.461 -3.672 RESID 17 (C): CB 40.604 40.604 27.654 12.950 RESID 17 (C): H 8.030 8.030 8.255 -0.225 RESID 18 (C): HA 4.634 4.634 4.494 0.140 RESID 18 (C): CA 52.026 52.026 57.925 -5.899 RESID 18 (C): CB 39.573 39.573 25.893 13.680 RESID 18 (C): H 8.804 8.804 8.298 0.506 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.275 1.043 RESID 19 (P): CB 31.693 31.693 32.285 -0.592 RESID 20 (G): CA 45.927 45.927 44.977 0.950 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.375 -0.086 RESID 21 (L): CA 53.036 53.036 55.606 -2.570 RESID 21 (L): CB 41.762 41.762 42.873 -1.111 RESID 21 (L): H 6.553 6.553 7.670 -1.117 RESID 22 (G): CA 45.766 45.766 44.635 1.131 RESID 22 (G): H 7.843 7.843 7.744 0.099 RESID 23 (L): HA 5.104 5.104 5.276 -0.172 RESID 23 (L): CA 52.230 52.230 53.608 -1.379 RESID 23 (L): CB 45.956 45.956 42.698 3.258 RESID 23 (L): H 6.269 6.269 7.429 -1.160 RESID 24 (T): HA 4.337 4.337 4.440 -0.103 RESID 24 (T): CA 59.771 59.771 60.707 -0.936 RESID 24 (T): CB 70.307 70.307 70.966 -0.659 RESID 24 (T): H 8.542 8.542 8.739 -0.197 RESID 25 (C): HA 4.423 4.423 4.763 -0.340 RESID 25 (C): CA 54.919 54.919 58.982 -4.063 RESID 25 (C): CB 39.336 39.336 27.360 11.976 RESID 25 (C): H 7.102 7.102 8.897 -1.795 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.484 -1.700 RESID 26 (I): CB 39.794 39.794 39.358 0.436 RESID 26 (I): H 8.296 8.296 8.897 -0.601 RESID 27 (P): HA 4.295 4.295 4.420 -0.125 RESID 27 (P): CA 64.106 64.106 63.775 0.331 RESID 27 (P): CB 33.966 33.966 32.387 1.579 RESID 28 (G): CA 46.610 46.610 45.236 1.375 RESID 28 (G): H 7.219 7.219 7.751 -0.532 RESID 29 (N): HA 4.895 4.895 4.946 -0.051 RESID 29 (N): CA 50.211 50.211 51.192 -0.981 RESID 29 (N): CB 39.545 39.545 39.543 0.002 RESID 29 (N): H 7.452 7.452 8.141 -0.689 RESID 30 (P): HA 4.217 4.217 4.397 -0.180 RESID 30 (P): CA 63.046 63.046 64.395 -1.349 RESID 30 (P): CB 34.331 34.331 32.559 1.772 RESID 31 (D): HA 5.630 5.630 4.937 0.693 RESID 31 (D): CA 51.560 51.560 52.689 -1.129 RESID 31 (D): CB 41.579 41.579 44.419 -2.840 RESID 31 (D): H 7.854 7.854 7.641 0.213 RESID 32 (G): CA 47.102 47.102 44.477 2.625 RESID 32 (G): H 7.902 7.902 8.915 -1.013 RESID 33 (T): HA 4.791 4.791 5.168 -0.377 RESID 33 (T): CA 61.391 61.391 60.131 1.260 RESID 33 (T): CB 71.350 71.350 69.747 1.603 RESID 33 (T): H 8.388 8.388 8.316 0.072 RESID 34 (C): HA 5.026 5.026 4.552 0.474 RESID 34 (C): CA 54.902 54.902 59.725 -4.823 RESID 34 (C): CB 40.910 40.910 25.176 15.734 RESID 34 (C): H 8.342 8.342 8.820 -0.478 RESID 35 (Y): HA 4.627 4.627 4.815 -0.188 RESID 35 (Y): CA 56.073 56.073 56.145 -0.071 RESID 35 (Y): CB 41.999 41.999 41.802 0.197 RESID 35 (Y): H 8.976 8.976 9.161 -0.185 RESID 36 (Y): HA 4.617 4.617 4.681 -0.064 RESID 36 (Y): CA 57.167 57.167 60.157 -2.990 RESID 36 (Y): CB 39.064 39.064 38.856 0.208 RESID 36 (Y): H 8.567 8.567 8.772 -0.205 N HA C CA CB H RESID 4 (A): ----- -0.762 ----- 0.062 -0.535 0.636 RESID 5 (F): ----- 0.042 ----- -3.865 -1.567 ----- RESID 6 (E): ----- -0.965 ----- -0.277 -0.961 -0.369 RESID 7 (G): ----- ----- ----- 0.493 ----- 0.021 RESID 8 (E): ----- -0.288 ----- -0.619 0.452 -0.302 RESID 9 (S): ----- -0.766 ----- 0.784 0.724 -0.352 RESID 10 (C): ----- 0.226 ----- -3.108 17.568 -1.092 RESID 11 (N): ----- -0.123 ----- 0.499 2.427 -0.536 RESID 12 (V): ----- -0.689 ----- 3.259 0.369 0.306 RESID 13 (E): ----- -0.134 ----- -1.190 -1.708 -0.600 RESID 14 (F): ----- -0.162 ----- -0.058 2.151 0.632 RESID 15 (Y): ----- -0.468 ----- 1.226 0.100 0.943 RESID 16 (P): ----- -0.537 ----- -0.211 -0.894 ----- RESID 17 (C): ----- 0.292 ----- -3.672 12.950 -0.225 RESID 18 (C): ----- 0.140 ----- -5.899 13.680 0.506 RESID 19 (P): ----- 0.219 ----- 1.043 -0.592 ----- RESID 20 (G): ----- ----- ----- 0.950 ----- 0.141 RESID 21 (L): ----- -0.086 ----- -2.570 -1.111 -1.117 RESID 22 (G): ----- ----- ----- 1.131 ----- 0.099 RESID 23 (L): ----- -0.172 ----- -1.379 3.258 -1.160 RESID 24 (T): ----- -0.103 ----- -0.936 -0.659 -0.197 RESID 25 (C): ----- -0.340 ----- -4.063 11.976 -1.795 RESID 26 (I): ----- -0.200 ----- -1.700 0.436 -0.601 RESID 27 (P): ----- -0.125 ----- 0.331 1.579 ----- RESID 28 (G): ----- ----- ----- 1.375 ----- -0.532 RESID 29 (N): ----- -0.051 ----- -0.981 0.002 -0.689 RESID 30 (P): ----- -0.180 ----- -1.349 1.772 ----- RESID 31 (D): ----- 0.693 ----- -1.129 -2.840 0.213 RESID 32 (G): ----- ----- ----- 2.625 ----- -1.013 RESID 33 (T): ----- -0.377 ----- 1.260 1.603 0.072 RESID 34 (C): ----- 0.474 ----- -4.823 15.734 -0.478 RESID 35 (Y): ----- -0.188 ----- -0.071 0.197 -0.185 RESID 36 (Y): ----- -0.064 ----- -2.990 0.208 -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 39 Average Difference: 0.208 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.373 ppm Count: 34 Average Difference: 0.906 +/- 2.226 ppm DATA CS_STAT_INFO CB RMS: 6.772 ppm Count: 29 Average Difference: -3.152 +/- 6.100 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 29 Average Difference: 0.270 +/- 0.614 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.677 -0.153 RESID 3 (C): CA 53.061 53.061 58.019 -4.958 RESID 3 (C): CB 43.713 43.713 28.614 15.098 RESID 3 (C): H 7.424 7.424 7.375 0.049 RESID 4 (A): HA 4.245 4.245 5.006 -0.761 RESID 4 (A): CA 50.669 50.669 50.609 0.060 RESID 4 (A): CB 21.598 21.598 22.116 -0.519 RESID 4 (A): H 8.691 8.691 8.057 0.634 RESID 5 (F): HA 4.551 4.551 4.504 0.047 RESID 5 (F): CA 53.409 53.409 57.295 -3.886 RESID 5 (F): CB 39.896 39.896 41.420 -1.524 RESID 6 (E): HA 3.340 3.340 4.296 -0.956 RESID 6 (E): CA 57.472 57.472 57.763 -0.291 RESID 6 (E): CB 29.012 29.012 29.973 -0.961 RESID 6 (E): H 8.221 8.221 8.588 -0.367 RESID 7 (G): CA 45.431 45.431 44.898 0.533 RESID 7 (G): H 8.717 8.717 8.638 0.079 RESID 8 (E): HA 4.316 4.316 4.560 -0.244 RESID 8 (E): CA 54.126 54.126 55.045 -0.919 RESID 8 (E): CB 32.851 32.851 31.817 1.034 RESID 8 (E): H 7.304 7.304 7.678 -0.374 RESID 9 (S): HA 4.728 4.728 5.503 -0.775 RESID 9 (S): CA 58.770 58.770 57.281 1.489 RESID 9 (S): CB 64.148 64.148 63.113 1.035 RESID 9 (S): H 8.066 8.066 8.424 -0.358 RESID 10 (C): HA 5.048 5.048 4.828 0.220 RESID 10 (C): CA 52.824 52.824 56.041 -3.217 RESID 10 (C): CB 49.151 49.151 31.726 17.425 RESID 10 (C): H 8.073 8.073 9.185 -1.112 RESID 11 (N): HA 5.064 5.064 5.186 -0.122 RESID 11 (N): CA 52.811 52.811 52.313 0.498 RESID 11 (N): CB 42.653 42.653 40.216 2.437 RESID 11 (N): H 8.092 8.092 8.629 -0.537 RESID 12 (V): HA 3.547 3.547 4.235 -0.688 RESID 12 (V): CA 65.361 65.361 62.114 3.247 RESID 12 (V): CB 31.332 31.332 30.966 0.366 RESID 12 (V): H 8.440 8.440 8.133 0.307 RESID 13 (E): HA 4.191 4.191 4.351 -0.160 RESID 13 (E): CA 56.098 56.098 57.878 -1.780 RESID 13 (E): CB 29.580 29.580 30.882 -1.302 RESID 13 (E): H 7.542 7.542 8.226 -0.684 RESID 14 (F): HA 4.486 4.486 4.647 -0.161 RESID 14 (F): CA 57.897 57.897 57.966 -0.069 RESID 14 (F): CB 41.999 41.999 39.848 2.151 RESID 14 (F): H 7.461 7.461 6.829 0.632 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.918 1.231 RESID 15 (Y): CB 39.039 39.039 38.963 0.076 RESID 15 (Y): H 8.283 8.283 7.335 0.948 RESID 16 (P): HA 4.159 4.159 4.695 -0.536 RESID 16 (P): CA 62.079 62.079 62.292 -0.214 RESID 16 (P): CB 31.985 31.985 32.878 -0.893 RESID 17 (C): HA 4.533 4.533 4.242 0.291 RESID 17 (C): CA 55.788 55.788 59.460 -3.672 RESID 17 (C): CB 40.604 40.604 27.658 12.946 RESID 17 (C): H 8.030 8.030 8.254 -0.224 RESID 18 (C): HA 4.634 4.634 4.495 0.139 RESID 18 (C): CA 52.026 52.026 57.918 -5.892 RESID 18 (C): CB 39.573 39.573 25.897 13.676 RESID 18 (C): H 8.804 8.804 8.299 0.505 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.275 1.043 RESID 19 (P): CB 31.693 31.693 32.285 -0.592 RESID 20 (G): CA 45.927 45.927 44.976 0.951 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.374 -0.085 RESID 21 (L): CA 53.036 53.036 55.613 -2.577 RESID 21 (L): CB 41.762 41.762 42.874 -1.112 RESID 21 (L): H 6.553 6.553 7.670 -1.117 RESID 22 (G): CA 45.766 45.766 44.639 1.127 RESID 22 (G): H 7.843 7.843 7.745 0.098 RESID 23 (L): HA 5.104 5.104 5.189 -0.085 RESID 23 (L): CA 52.230 52.230 53.616 -1.386 RESID 23 (L): CB 45.956 45.956 42.880 3.076 RESID 23 (L): H 6.269 6.269 7.419 -1.150 RESID 24 (T): HA 4.337 4.337 4.464 -0.127 RESID 24 (T): CA 59.771 59.771 60.364 -0.593 RESID 24 (T): CB 70.307 70.307 71.031 -0.724 RESID 24 (T): H 8.542 8.542 8.722 -0.180 RESID 25 (C): HA 4.423 4.423 4.792 -0.369 RESID 25 (C): CA 54.919 54.919 58.822 -3.903 RESID 25 (C): CB 39.336 39.336 27.156 12.180 RESID 25 (C): H 7.102 7.102 8.960 -1.858 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.486 -1.702 RESID 26 (I): CB 39.794 39.794 39.356 0.438 RESID 26 (I): H 8.296 8.296 8.898 -0.602 RESID 27 (P): HA 4.295 4.295 4.421 -0.126 RESID 27 (P): CA 64.106 64.106 63.773 0.333 RESID 27 (P): CB 33.966 33.966 32.389 1.577 RESID 28 (G): CA 46.610 46.610 45.355 1.256 RESID 28 (G): H 7.219 7.219 7.760 -0.541 RESID 29 (N): HA 4.895 4.895 4.990 -0.095 RESID 29 (N): CA 50.211 50.211 51.124 -0.913 RESID 29 (N): CB 39.545 39.545 39.378 0.167 RESID 29 (N): H 7.452 7.452 8.084 -0.632 RESID 30 (P): HA 4.217 4.217 4.354 -0.137 RESID 30 (P): CA 63.046 63.046 64.200 -1.154 RESID 30 (P): CB 34.331 34.331 32.524 1.807 RESID 31 (D): HA 5.630 5.630 4.938 0.692 RESID 31 (D): CA 51.560 51.560 52.688 -1.128 RESID 31 (D): CB 41.579 41.579 44.421 -2.842 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.488 2.614 RESID 32 (G): H 7.902 7.902 8.902 -1.000 RESID 33 (T): HA 4.791 4.791 5.121 -0.330 RESID 33 (T): CA 61.391 61.391 60.016 1.375 RESID 33 (T): CB 71.350 71.350 69.631 1.719 RESID 33 (T): H 8.388 8.388 8.399 -0.011 RESID 34 (C): HA 5.026 5.026 4.512 0.514 RESID 34 (C): CA 54.902 54.902 59.589 -4.687 RESID 34 (C): CB 40.910 40.910 25.078 15.832 RESID 34 (C): H 8.342 8.342 8.816 -0.474 RESID 35 (Y): HA 4.627 4.627 4.815 -0.188 RESID 35 (Y): CA 56.073 56.073 56.143 -0.070 RESID 35 (Y): CB 41.999 41.999 41.808 0.191 RESID 35 (Y): H 8.976 8.976 9.164 -0.188 RESID 36 (Y): HA 4.617 4.617 4.684 -0.067 RESID 36 (Y): CA 57.167 57.167 60.142 -2.975 RESID 36 (Y): CB 39.064 39.064 38.860 0.204 RESID 36 (Y): H 8.567 8.567 8.779 -0.212 N HA C CA CB H RESID 4 (A): ----- -0.761 ----- 0.060 -0.519 0.634 RESID 5 (F): ----- 0.047 ----- -3.886 -1.524 ----- RESID 6 (E): ----- -0.956 ----- -0.291 -0.961 -0.367 RESID 7 (G): ----- ----- ----- 0.533 ----- 0.079 RESID 8 (E): ----- -0.244 ----- -0.919 1.034 -0.374 RESID 9 (S): ----- -0.775 ----- 1.489 1.035 -0.358 RESID 10 (C): ----- 0.220 ----- -3.217 17.425 -1.112 RESID 11 (N): ----- -0.122 ----- 0.498 2.437 -0.537 RESID 12 (V): ----- -0.688 ----- 3.247 0.366 0.307 RESID 13 (E): ----- -0.160 ----- -1.780 -1.302 -0.684 RESID 14 (F): ----- -0.161 ----- -0.069 2.151 0.632 RESID 15 (Y): ----- -0.468 ----- 1.231 0.076 0.948 RESID 16 (P): ----- -0.536 ----- -0.214 -0.893 ----- RESID 17 (C): ----- 0.291 ----- -3.672 12.946 -0.224 RESID 18 (C): ----- 0.139 ----- -5.892 13.676 0.505 RESID 19 (P): ----- 0.219 ----- 1.043 -0.592 ----- RESID 20 (G): ----- ----- ----- 0.951 ----- 0.141 RESID 21 (L): ----- -0.085 ----- -2.577 -1.112 -1.117 RESID 22 (G): ----- ----- ----- 1.127 ----- 0.098 RESID 23 (L): ----- -0.085 ----- -1.386 3.076 -1.150 RESID 24 (T): ----- -0.127 ----- -0.593 -0.724 -0.180 RESID 25 (C): ----- -0.369 ----- -3.903 12.180 -1.858 RESID 26 (I): ----- -0.200 ----- -1.702 0.438 -0.602 RESID 27 (P): ----- -0.126 ----- 0.333 1.577 ----- RESID 28 (G): ----- ----- ----- 1.256 ----- -0.541 RESID 29 (N): ----- -0.095 ----- -0.913 0.167 -0.632 RESID 30 (P): ----- -0.137 ----- -1.154 1.807 ----- RESID 31 (D): ----- 0.692 ----- -1.128 -2.842 0.212 RESID 32 (G): ----- ----- ----- 2.614 ----- -1.000 RESID 33 (T): ----- -0.330 ----- 1.375 1.719 -0.011 RESID 34 (C): ----- 0.514 ----- -4.687 15.832 -0.474 RESID 35 (Y): ----- -0.188 ----- -0.070 0.191 -0.188 RESID 36 (Y): ----- -0.067 ----- -2.975 0.204 -0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 39 Average Difference: 0.202 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.377 ppm Count: 34 Average Difference: 0.889 +/- 2.238 ppm DATA CS_STAT_INFO CB RMS: 6.779 ppm Count: 29 Average Difference: -3.206 +/- 6.079 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 29 Average Difference: 0.276 +/- 0.620 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.627 -0.103 RESID 3 (C): CA 53.061 53.061 58.173 -5.112 RESID 3 (C): CB 43.713 43.713 28.037 15.676 RESID 3 (C): H 7.424 7.424 7.387 0.037 RESID 4 (A): HA 4.245 4.245 4.898 -0.653 RESID 4 (A): CA 50.669 50.669 50.500 0.169 RESID 4 (A): CB 21.598 21.598 21.843 -0.246 RESID 4 (A): H 8.691 8.691 7.814 0.877 RESID 5 (F): HA 4.551 4.551 4.507 0.044 RESID 5 (F): CA 53.409 53.409 57.282 -3.873 RESID 5 (F): CB 39.896 39.896 41.447 -1.551 RESID 6 (E): HA 3.340 3.340 4.300 -0.960 RESID 6 (E): CA 57.472 57.472 57.763 -0.291 RESID 6 (E): CB 29.012 29.012 29.974 -0.962 RESID 6 (E): H 8.221 8.221 8.588 -0.367 RESID 7 (G): CA 45.431 45.431 44.944 0.487 RESID 7 (G): H 8.717 8.717 8.696 0.021 RESID 8 (E): HA 4.316 4.316 4.602 -0.286 RESID 8 (E): CA 54.126 54.126 54.741 -0.615 RESID 8 (E): CB 32.851 32.851 32.417 0.434 RESID 8 (E): H 7.304 7.304 7.612 -0.308 RESID 9 (S): HA 4.728 4.728 5.494 -0.766 RESID 9 (S): CA 58.770 58.770 58.024 0.746 RESID 9 (S): CB 64.148 64.148 63.452 0.696 RESID 9 (S): H 8.066 8.066 8.419 -0.353 RESID 10 (C): HA 5.048 5.048 4.822 0.226 RESID 10 (C): CA 52.824 52.824 55.932 -3.108 RESID 10 (C): CB 49.151 49.151 31.573 17.578 RESID 10 (C): H 8.073 8.073 9.166 -1.093 RESID 11 (N): HA 5.064 5.064 5.186 -0.122 RESID 11 (N): CA 52.811 52.811 52.313 0.498 RESID 11 (N): CB 42.653 42.653 40.223 2.430 RESID 11 (N): H 8.092 8.092 8.632 -0.540 RESID 12 (V): HA 3.547 3.547 4.235 -0.688 RESID 12 (V): CA 65.361 65.361 62.108 3.253 RESID 12 (V): CB 31.332 31.332 30.966 0.366 RESID 12 (V): H 8.440 8.440 8.134 0.306 RESID 13 (E): HA 4.191 4.191 4.350 -0.159 RESID 13 (E): CA 56.098 56.098 57.875 -1.777 RESID 13 (E): CB 29.580 29.580 30.874 -1.294 RESID 13 (E): H 7.542 7.542 8.228 -0.686 RESID 14 (F): HA 4.486 4.486 4.648 -0.162 RESID 14 (F): CA 57.897 57.897 57.958 -0.061 RESID 14 (F): CB 41.999 41.999 39.845 2.154 RESID 14 (F): H 7.461 7.461 6.830 0.631 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.919 1.230 RESID 15 (Y): CB 39.039 39.039 38.949 0.090 RESID 15 (Y): H 8.283 8.283 7.337 0.946 RESID 16 (P): HA 4.159 4.159 4.698 -0.539 RESID 16 (P): CA 62.079 62.079 62.290 -0.211 RESID 16 (P): CB 31.985 31.985 32.883 -0.897 RESID 17 (C): HA 4.533 4.533 4.243 0.290 RESID 17 (C): CA 55.788 55.788 59.459 -3.671 RESID 17 (C): CB 40.604 40.604 27.657 12.947 RESID 17 (C): H 8.030 8.030 8.256 -0.226 RESID 18 (C): HA 4.634 4.634 4.495 0.139 RESID 18 (C): CA 52.026 52.026 57.924 -5.898 RESID 18 (C): CB 39.573 39.573 25.898 13.675 RESID 18 (C): H 8.804 8.804 8.302 0.502 RESID 19 (P): HA 4.506 4.506 4.288 0.218 RESID 19 (P): CA 64.318 64.318 63.273 1.045 RESID 19 (P): CB 31.693 31.693 32.286 -0.593 RESID 20 (G): CA 45.927 45.927 44.977 0.950 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.375 -0.086 RESID 21 (L): CA 53.036 53.036 55.612 -2.576 RESID 21 (L): CB 41.762 41.762 42.874 -1.112 RESID 21 (L): H 6.553 6.553 7.669 -1.116 RESID 22 (G): CA 45.766 45.766 44.639 1.127 RESID 22 (G): H 7.843 7.843 7.747 0.096 RESID 23 (L): HA 5.104 5.104 5.188 -0.084 RESID 23 (L): CA 52.230 52.230 53.620 -1.390 RESID 23 (L): CB 45.956 45.956 42.877 3.079 RESID 23 (L): H 6.269 6.269 7.419 -1.150 RESID 24 (T): HA 4.337 4.337 4.464 -0.127 RESID 24 (T): CA 59.771 59.771 60.368 -0.597 RESID 24 (T): CB 70.307 70.307 71.028 -0.721 RESID 24 (T): H 8.542 8.542 8.722 -0.180 RESID 25 (C): HA 4.423 4.423 4.790 -0.367 RESID 25 (C): CA 54.919 54.919 58.825 -3.906 RESID 25 (C): CB 39.336 39.336 27.151 12.185 RESID 25 (C): H 7.102 7.102 8.960 -1.858 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.487 -1.703 RESID 26 (I): CB 39.794 39.794 39.364 0.430 RESID 26 (I): H 8.296 8.296 8.897 -0.601 RESID 27 (P): HA 4.295 4.295 4.421 -0.126 RESID 27 (P): CA 64.106 64.106 63.774 0.332 RESID 27 (P): CB 33.966 33.966 32.387 1.579 RESID 28 (G): CA 46.610 46.610 45.359 1.251 RESID 28 (G): H 7.219 7.219 7.762 -0.543 RESID 29 (N): HA 4.895 4.895 4.990 -0.095 RESID 29 (N): CA 50.211 50.211 51.123 -0.912 RESID 29 (N): CB 39.545 39.545 39.380 0.165 RESID 29 (N): H 7.452 7.452 8.083 -0.631 RESID 30 (P): HA 4.217 4.217 4.353 -0.136 RESID 30 (P): CA 63.046 63.046 64.200 -1.154 RESID 30 (P): CB 34.331 34.331 32.524 1.807 RESID 31 (D): HA 5.630 5.630 4.938 0.692 RESID 31 (D): CA 51.560 51.560 52.687 -1.127 RESID 31 (D): CB 41.579 41.579 44.422 -2.843 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.269 2.833 RESID 32 (G): H 7.902 7.902 8.914 -1.012 RESID 33 (T): HA 4.791 4.791 5.106 -0.315 RESID 33 (T): CA 61.391 61.391 60.365 1.026 RESID 33 (T): CB 71.350 71.350 69.972 1.378 RESID 33 (T): H 8.388 8.388 8.412 -0.024 RESID 34 (C): HA 5.026 5.026 4.556 0.470 RESID 34 (C): CA 54.902 54.902 59.576 -4.674 RESID 34 (C): CB 40.910 40.910 25.181 15.729 RESID 34 (C): H 8.342 8.342 8.832 -0.490 RESID 35 (Y): HA 4.627 4.627 4.815 -0.188 RESID 35 (Y): CA 56.073 56.073 56.142 -0.069 RESID 35 (Y): CB 41.999 41.999 41.818 0.181 RESID 35 (Y): H 8.976 8.976 9.163 -0.187 RESID 36 (Y): HA 4.617 4.617 4.684 -0.067 RESID 36 (Y): CA 57.167 57.167 60.143 -2.976 RESID 36 (Y): CB 39.064 39.064 38.856 0.208 RESID 36 (Y): H 8.567 8.567 8.787 -0.220 N HA C CA CB H RESID 4 (A): ----- -0.653 ----- 0.169 -0.246 0.877 RESID 5 (F): ----- 0.044 ----- -3.873 -1.551 ----- RESID 6 (E): ----- -0.960 ----- -0.291 -0.962 -0.367 RESID 7 (G): ----- ----- ----- 0.487 ----- 0.021 RESID 8 (E): ----- -0.286 ----- -0.615 0.434 -0.308 RESID 9 (S): ----- -0.766 ----- 0.746 0.696 -0.353 RESID 10 (C): ----- 0.226 ----- -3.108 17.578 -1.093 RESID 11 (N): ----- -0.122 ----- 0.498 2.430 -0.540 RESID 12 (V): ----- -0.688 ----- 3.253 0.366 0.306 RESID 13 (E): ----- -0.159 ----- -1.777 -1.294 -0.686 RESID 14 (F): ----- -0.162 ----- -0.061 2.154 0.631 RESID 15 (Y): ----- -0.468 ----- 1.230 0.090 0.946 RESID 16 (P): ----- -0.539 ----- -0.211 -0.897 ----- RESID 17 (C): ----- 0.290 ----- -3.671 12.947 -0.226 RESID 18 (C): ----- 0.139 ----- -5.898 13.675 0.502 RESID 19 (P): ----- 0.218 ----- 1.045 -0.593 ----- RESID 20 (G): ----- ----- ----- 0.950 ----- 0.141 RESID 21 (L): ----- -0.086 ----- -2.576 -1.112 -1.116 RESID 22 (G): ----- ----- ----- 1.127 ----- 0.096 RESID 23 (L): ----- -0.084 ----- -1.390 3.079 -1.150 RESID 24 (T): ----- -0.127 ----- -0.597 -0.721 -0.180 RESID 25 (C): ----- -0.367 ----- -3.906 12.185 -1.858 RESID 26 (I): ----- -0.200 ----- -1.703 0.430 -0.601 RESID 27 (P): ----- -0.126 ----- 0.332 1.579 ----- RESID 28 (G): ----- ----- ----- 1.251 ----- -0.543 RESID 29 (N): ----- -0.095 ----- -0.912 0.165 -0.631 RESID 30 (P): ----- -0.136 ----- -1.154 1.807 ----- RESID 31 (D): ----- 0.692 ----- -1.127 -2.843 0.212 RESID 32 (G): ----- ----- ----- 2.833 ----- -1.012 RESID 33 (T): ----- -0.315 ----- 1.026 1.378 -0.024 RESID 34 (C): ----- 0.470 ----- -4.674 15.729 -0.490 RESID 35 (Y): ----- -0.188 ----- -0.069 0.181 -0.187 RESID 36 (Y): ----- -0.067 ----- -2.976 0.208 -0.220 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 39 Average Difference: 0.205 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.371 ppm Count: 34 Average Difference: 0.905 +/- 2.225 ppm DATA CS_STAT_INFO CB RMS: 6.823 ppm Count: 29 Average Difference: -3.192 +/- 6.137 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 29 Average Difference: 0.269 +/- 0.632 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.678 -0.154 RESID 3 (C): CA 53.061 53.061 58.020 -4.959 RESID 3 (C): CB 43.713 43.713 28.671 15.042 RESID 3 (C): H 7.424 7.424 7.374 0.050 RESID 4 (A): HA 4.245 4.245 5.020 -0.775 RESID 4 (A): CA 50.669 50.669 50.625 0.044 RESID 4 (A): CB 21.598 21.598 22.131 -0.533 RESID 4 (A): H 8.691 8.691 8.055 0.636 RESID 5 (F): HA 4.551 4.551 4.498 0.053 RESID 5 (F): CA 53.409 53.409 57.366 -3.957 RESID 5 (F): CB 39.896 39.896 41.408 -1.512 RESID 6 (E): HA 3.340 3.340 4.302 -0.962 RESID 6 (E): CA 57.472 57.472 57.765 -0.293 RESID 6 (E): CB 29.012 29.012 29.983 -0.971 RESID 6 (E): H 8.221 8.221 8.587 -0.366 RESID 7 (G): CA 45.431 45.431 44.902 0.529 RESID 7 (G): H 8.717 8.717 8.632 0.085 RESID 8 (E): HA 4.316 4.316 4.557 -0.241 RESID 8 (E): CA 54.126 54.126 55.017 -0.891 RESID 8 (E): CB 32.851 32.851 31.777 1.074 RESID 8 (E): H 7.304 7.304 7.671 -0.367 RESID 9 (S): HA 4.728 4.728 5.496 -0.768 RESID 9 (S): CA 58.770 58.770 57.513 1.257 RESID 9 (S): CB 64.148 64.148 63.220 0.928 RESID 9 (S): H 8.066 8.066 8.441 -0.375 RESID 10 (C): HA 5.048 5.048 4.832 0.216 RESID 10 (C): CA 52.824 52.824 56.076 -3.252 RESID 10 (C): CB 49.151 49.151 31.694 17.457 RESID 10 (C): H 8.073 8.073 9.181 -1.108 RESID 11 (N): HA 5.064 5.064 5.183 -0.119 RESID 11 (N): CA 52.811 52.811 52.443 0.368 RESID 11 (N): CB 42.653 42.653 40.540 2.113 RESID 11 (N): H 8.092 8.092 8.557 -0.465 RESID 12 (V): HA 3.547 3.547 4.192 -0.645 RESID 12 (V): CA 65.361 65.361 62.625 2.736 RESID 12 (V): CB 31.332 31.332 31.487 -0.155 RESID 12 (V): H 8.440 8.440 8.133 0.307 RESID 13 (E): HA 4.191 4.191 4.325 -0.134 RESID 13 (E): CA 56.098 56.098 57.366 -1.268 RESID 13 (E): CB 29.580 29.580 31.134 -1.554 RESID 13 (E): H 7.542 7.542 8.157 -0.615 RESID 14 (F): HA 4.486 4.486 4.647 -0.161 RESID 14 (F): CA 57.897 57.897 57.972 -0.075 RESID 14 (F): CB 41.999 41.999 39.856 2.143 RESID 14 (F): H 7.461 7.461 6.827 0.634 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.932 1.217 RESID 15 (Y): CB 39.039 39.039 38.932 0.107 RESID 15 (Y): H 8.283 8.283 7.340 0.943 RESID 16 (P): HA 4.159 4.159 4.693 -0.534 RESID 16 (P): CA 62.079 62.079 62.289 -0.210 RESID 16 (P): CB 31.985 31.985 32.875 -0.890 RESID 17 (C): HA 4.533 4.533 4.241 0.292 RESID 17 (C): CA 55.788 55.788 59.458 -3.670 RESID 17 (C): CB 40.604 40.604 27.654 12.950 RESID 17 (C): H 8.030 8.030 8.251 -0.221 RESID 18 (C): HA 4.634 4.634 4.490 0.144 RESID 18 (C): CA 52.026 52.026 57.932 -5.906 RESID 18 (C): CB 39.573 39.573 25.846 13.727 RESID 18 (C): H 8.804 8.804 8.262 0.542 RESID 19 (P): HA 4.506 4.506 4.285 0.221 RESID 19 (P): CA 64.318 64.318 63.275 1.043 RESID 19 (P): CB 31.693 31.693 32.284 -0.591 RESID 20 (G): CA 45.927 45.927 44.979 0.948 RESID 20 (G): H 8.797 8.797 8.655 0.142 RESID 21 (L): HA 4.289 4.289 4.376 -0.087 RESID 21 (L): CA 53.036 53.036 55.602 -2.566 RESID 21 (L): CB 41.762 41.762 42.876 -1.113 RESID 21 (L): H 6.553 6.553 7.661 -1.108 RESID 22 (G): CA 45.766 45.766 44.640 1.126 RESID 22 (G): H 7.843 7.843 7.742 0.101 RESID 23 (L): HA 5.104 5.104 5.238 -0.134 RESID 23 (L): CA 52.230 52.230 53.580 -1.350 RESID 23 (L): CB 45.956 45.956 42.676 3.280 RESID 23 (L): H 6.269 6.269 7.405 -1.136 RESID 24 (T): HA 4.337 4.337 4.449 -0.112 RESID 24 (T): CA 59.771 59.771 60.856 -1.085 RESID 24 (T): CB 70.307 70.307 71.233 -0.926 RESID 24 (T): H 8.542 8.542 8.732 -0.190 RESID 25 (C): HA 4.423 4.423 4.844 -0.421 RESID 25 (C): CA 54.919 54.919 58.947 -4.028 RESID 25 (C): CB 39.336 39.336 27.334 12.002 RESID 25 (C): H 7.102 7.102 8.912 -1.810 RESID 26 (I): HA 4.417 4.417 4.618 -0.201 RESID 26 (I): CA 55.784 55.784 57.478 -1.694 RESID 26 (I): CB 39.794 39.794 39.349 0.445 RESID 26 (I): H 8.296 8.296 8.902 -0.606 RESID 27 (P): HA 4.295 4.295 4.421 -0.126 RESID 27 (P): CA 64.106 64.106 63.766 0.340 RESID 27 (P): CB 33.966 33.966 32.388 1.578 RESID 28 (G): CA 46.610 46.610 45.243 1.367 RESID 28 (G): H 7.219 7.219 7.750 -0.531 RESID 29 (N): HA 4.895 4.895 4.946 -0.051 RESID 29 (N): CA 50.211 50.211 51.190 -0.979 RESID 29 (N): CB 39.545 39.545 39.539 0.006 RESID 29 (N): H 7.452 7.452 8.141 -0.689 RESID 30 (P): HA 4.217 4.217 4.395 -0.178 RESID 30 (P): CA 63.046 63.046 64.405 -1.359 RESID 30 (P): CB 34.331 34.331 32.560 1.771 RESID 31 (D): HA 5.630 5.630 4.936 0.694 RESID 31 (D): CA 51.560 51.560 52.685 -1.125 RESID 31 (D): CB 41.579 41.579 44.426 -2.847 RESID 31 (D): H 7.854 7.854 7.643 0.211 RESID 32 (G): CA 47.102 47.102 44.487 2.615 RESID 32 (G): H 7.902 7.902 8.918 -1.016 RESID 33 (T): HA 4.791 4.791 5.154 -0.363 RESID 33 (T): CA 61.391 61.391 60.155 1.236 RESID 33 (T): CB 71.350 71.350 69.743 1.607 RESID 33 (T): H 8.388 8.388 8.318 0.070 RESID 34 (C): HA 5.026 5.026 4.554 0.472 RESID 34 (C): CA 54.902 54.902 59.730 -4.828 RESID 34 (C): CB 40.910 40.910 25.184 15.726 RESID 34 (C): H 8.342 8.342 8.823 -0.481 RESID 35 (Y): HA 4.627 4.627 4.816 -0.189 RESID 35 (Y): CA 56.073 56.073 56.134 -0.061 RESID 35 (Y): CB 41.999 41.999 41.813 0.186 RESID 35 (Y): H 8.976 8.976 9.171 -0.195 RESID 36 (Y): HA 4.617 4.617 4.682 -0.065 RESID 36 (Y): CA 57.167 57.167 60.156 -2.989 RESID 36 (Y): CB 39.064 39.064 38.868 0.196 RESID 36 (Y): H 8.567 8.567 8.867 -0.300 N HA C CA CB H RESID 4 (A): ----- -0.775 ----- 0.044 -0.533 0.636 RESID 5 (F): ----- 0.053 ----- -3.957 -1.512 ----- RESID 6 (E): ----- -0.962 ----- -0.293 -0.971 -0.366 RESID 7 (G): ----- ----- ----- 0.529 ----- 0.085 RESID 8 (E): ----- -0.241 ----- -0.891 1.074 -0.367 RESID 9 (S): ----- -0.768 ----- 1.257 0.928 -0.375 RESID 10 (C): ----- 0.216 ----- -3.252 17.457 -1.108 RESID 11 (N): ----- -0.119 ----- 0.368 2.113 -0.465 RESID 12 (V): ----- -0.645 ----- 2.736 -0.155 0.307 RESID 13 (E): ----- -0.134 ----- -1.268 -1.554 -0.615 RESID 14 (F): ----- -0.161 ----- -0.075 2.143 0.634 RESID 15 (Y): ----- -0.468 ----- 1.217 0.107 0.943 RESID 16 (P): ----- -0.534 ----- -0.210 -0.890 ----- RESID 17 (C): ----- 0.292 ----- -3.670 12.950 -0.221 RESID 18 (C): ----- 0.144 ----- -5.906 13.727 0.542 RESID 19 (P): ----- 0.221 ----- 1.043 -0.591 ----- RESID 20 (G): ----- ----- ----- 0.948 ----- 0.142 RESID 21 (L): ----- -0.087 ----- -2.566 -1.113 -1.108 RESID 22 (G): ----- ----- ----- 1.126 ----- 0.101 RESID 23 (L): ----- -0.134 ----- -1.350 3.280 -1.136 RESID 24 (T): ----- -0.112 ----- -1.085 -0.926 -0.190 RESID 25 (C): ----- -0.421 ----- -4.028 12.002 -1.810 RESID 26 (I): ----- -0.201 ----- -1.694 0.445 -0.606 RESID 27 (P): ----- -0.126 ----- 0.340 1.578 ----- RESID 28 (G): ----- ----- ----- 1.367 ----- -0.531 RESID 29 (N): ----- -0.051 ----- -0.979 0.006 -0.689 RESID 30 (P): ----- -0.178 ----- -1.359 1.771 ----- RESID 31 (D): ----- 0.694 ----- -1.125 -2.847 0.211 RESID 32 (G): ----- ----- ----- 2.615 ----- -1.016 RESID 33 (T): ----- -0.363 ----- 1.236 1.607 0.070 RESID 34 (C): ----- 0.472 ----- -4.828 15.726 -0.481 RESID 35 (Y): ----- -0.189 ----- -0.061 0.186 -0.195 RESID 36 (Y): ----- -0.065 ----- -2.989 0.196 -0.300 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 39 Average Difference: 0.207 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.372 ppm Count: 34 Average Difference: 0.933 +/- 2.214 ppm DATA CS_STAT_INFO CB RMS: 6.762 ppm Count: 29 Average Difference: -3.146 +/- 6.092 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 29 Average Difference: 0.271 +/- 0.617 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.678 -0.154 RESID 3 (C): CA 53.061 53.061 58.013 -4.952 RESID 3 (C): CB 43.713 43.713 28.628 15.085 RESID 3 (C): H 7.424 7.424 7.379 0.045 RESID 4 (A): HA 4.245 4.245 5.003 -0.758 RESID 4 (A): CA 50.669 50.669 50.612 0.057 RESID 4 (A): CB 21.598 21.598 22.126 -0.528 RESID 4 (A): H 8.691 8.691 8.056 0.635 RESID 5 (F): HA 4.551 4.551 4.504 0.047 RESID 5 (F): CA 53.409 53.409 57.302 -3.893 RESID 5 (F): CB 39.896 39.896 41.413 -1.518 RESID 6 (E): HA 3.340 3.340 4.299 -0.959 RESID 6 (E): CA 57.472 57.472 57.751 -0.279 RESID 6 (E): CB 29.012 29.012 29.976 -0.964 RESID 6 (E): H 8.221 8.221 8.588 -0.367 RESID 7 (G): CA 45.431 45.431 44.898 0.533 RESID 7 (G): H 8.717 8.717 8.638 0.079 RESID 8 (E): HA 4.316 4.316 4.537 -0.221 RESID 8 (E): CA 54.126 54.126 55.023 -0.896 RESID 8 (E): CB 32.851 32.851 31.940 0.911 RESID 8 (E): H 7.304 7.304 7.616 -0.312 RESID 9 (S): HA 4.728 4.728 5.416 -0.688 RESID 9 (S): CA 58.770 58.770 57.505 1.265 RESID 9 (S): CB 64.148 64.148 63.469 0.679 RESID 9 (S): H 8.066 8.066 8.460 -0.394 RESID 10 (C): HA 5.048 5.048 4.874 0.174 RESID 10 (C): CA 52.824 52.824 55.906 -3.082 RESID 10 (C): CB 49.151 49.151 31.533 17.618 RESID 10 (C): H 8.073 8.073 9.124 -1.051 RESID 11 (N): HA 5.064 5.064 5.187 -0.123 RESID 11 (N): CA 52.811 52.811 52.313 0.498 RESID 11 (N): CB 42.653 42.653 40.223 2.430 RESID 11 (N): H 8.092 8.092 8.627 -0.535 RESID 12 (V): HA 3.547 3.547 4.236 -0.689 RESID 12 (V): CA 65.361 65.361 62.101 3.260 RESID 12 (V): CB 31.332 31.332 30.963 0.369 RESID 12 (V): H 8.440 8.440 8.133 0.307 RESID 13 (E): HA 4.191 4.191 4.327 -0.136 RESID 13 (E): CA 56.098 56.098 57.286 -1.188 RESID 13 (E): CB 29.580 29.580 31.294 -1.714 RESID 13 (E): H 7.542 7.542 8.143 -0.601 RESID 14 (F): HA 4.486 4.486 4.648 -0.162 RESID 14 (F): CA 57.897 57.897 57.967 -0.070 RESID 14 (F): CB 41.999 41.999 39.849 2.150 RESID 14 (F): H 7.461 7.461 6.830 0.631 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.920 1.229 RESID 15 (Y): CB 39.039 39.039 38.950 0.089 RESID 15 (Y): H 8.283 8.283 7.337 0.946 RESID 16 (P): HA 4.159 4.159 4.697 -0.538 RESID 16 (P): CA 62.079 62.079 62.289 -0.210 RESID 16 (P): CB 31.985 31.985 32.882 -0.897 RESID 17 (C): HA 4.533 4.533 4.243 0.290 RESID 17 (C): CA 55.788 55.788 59.462 -3.674 RESID 17 (C): CB 40.604 40.604 27.658 12.946 RESID 17 (C): H 8.030 8.030 8.256 -0.226 RESID 18 (C): HA 4.634 4.634 4.495 0.139 RESID 18 (C): CA 52.026 52.026 57.921 -5.895 RESID 18 (C): CB 39.573 39.573 25.900 13.673 RESID 18 (C): H 8.804 8.804 8.300 0.504 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.272 1.046 RESID 19 (P): CB 31.693 31.693 32.286 -0.593 RESID 20 (G): CA 45.927 45.927 44.979 0.948 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.375 -0.087 RESID 21 (L): CA 53.036 53.036 55.604 -2.568 RESID 21 (L): CB 41.762 41.762 42.876 -1.114 RESID 21 (L): H 6.553 6.553 7.669 -1.116 RESID 22 (G): CA 45.766 45.766 44.634 1.132 RESID 22 (G): H 7.843 7.843 7.743 0.100 RESID 23 (L): HA 5.104 5.104 5.178 -0.074 RESID 23 (L): CA 52.230 52.230 53.627 -1.397 RESID 23 (L): CB 45.956 45.956 42.864 3.092 RESID 23 (L): H 6.269 6.269 7.417 -1.148 RESID 24 (T): HA 4.337 4.337 4.464 -0.127 RESID 24 (T): CA 59.771 59.771 60.365 -0.594 RESID 24 (T): CB 70.307 70.307 71.025 -0.718 RESID 24 (T): H 8.542 8.542 8.717 -0.175 RESID 25 (C): HA 4.423 4.423 4.790 -0.367 RESID 25 (C): CA 54.919 54.919 58.824 -3.905 RESID 25 (C): CB 39.336 39.336 27.155 12.181 RESID 25 (C): H 7.102 7.102 8.960 -1.858 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.486 -1.702 RESID 26 (I): CB 39.794 39.794 39.362 0.432 RESID 26 (I): H 8.296 8.296 8.897 -0.601 RESID 27 (P): HA 4.295 4.295 4.420 -0.125 RESID 27 (P): CA 64.106 64.106 63.781 0.325 RESID 27 (P): CB 33.966 33.966 32.388 1.578 RESID 28 (G): CA 46.610 46.610 45.235 1.375 RESID 28 (G): H 7.219 7.219 7.750 -0.531 RESID 29 (N): HA 4.895 4.895 4.946 -0.051 RESID 29 (N): CA 50.211 50.211 51.192 -0.981 RESID 29 (N): CB 39.545 39.545 39.543 0.002 RESID 29 (N): H 7.452 7.452 8.141 -0.689 RESID 30 (P): HA 4.217 4.217 4.415 -0.198 RESID 30 (P): CA 63.046 63.046 64.302 -1.256 RESID 30 (P): CB 34.331 34.331 32.555 1.776 RESID 31 (D): HA 5.630 5.630 5.009 0.621 RESID 31 (D): CA 51.560 51.560 52.756 -1.196 RESID 31 (D): CB 41.579 41.579 44.182 -2.603 RESID 31 (D): H 7.854 7.854 7.643 0.211 RESID 32 (G): CA 47.102 47.102 43.987 3.115 RESID 32 (G): H 7.902 7.902 8.935 -1.033 RESID 33 (T): HA 4.791 4.791 5.115 -0.324 RESID 33 (T): CA 61.391 61.391 60.356 1.035 RESID 33 (T): CB 71.350 71.350 69.974 1.376 RESID 33 (T): H 8.388 8.388 8.412 -0.024 RESID 34 (C): HA 5.026 5.026 4.555 0.471 RESID 34 (C): CA 54.902 54.902 59.574 -4.672 RESID 34 (C): CB 40.910 40.910 25.181 15.729 RESID 34 (C): H 8.342 8.342 8.822 -0.480 RESID 35 (Y): HA 4.627 4.627 4.814 -0.187 RESID 35 (Y): CA 56.073 56.073 56.146 -0.073 RESID 35 (Y): CB 41.999 41.999 41.794 0.206 RESID 35 (Y): H 8.976 8.976 9.161 -0.185 RESID 36 (Y): HA 4.617 4.617 4.681 -0.064 RESID 36 (Y): CA 57.167 57.167 60.154 -2.987 RESID 36 (Y): CB 39.064 39.064 38.857 0.207 RESID 36 (Y): H 8.567 8.567 8.771 -0.204 N HA C CA CB H RESID 4 (A): ----- -0.758 ----- 0.057 -0.528 0.635 RESID 5 (F): ----- 0.047 ----- -3.893 -1.518 ----- RESID 6 (E): ----- -0.959 ----- -0.279 -0.964 -0.367 RESID 7 (G): ----- ----- ----- 0.533 ----- 0.079 RESID 8 (E): ----- -0.221 ----- -0.896 0.911 -0.312 RESID 9 (S): ----- -0.688 ----- 1.265 0.679 -0.394 RESID 10 (C): ----- 0.174 ----- -3.082 17.618 -1.051 RESID 11 (N): ----- -0.123 ----- 0.498 2.430 -0.535 RESID 12 (V): ----- -0.689 ----- 3.260 0.369 0.307 RESID 13 (E): ----- -0.136 ----- -1.188 -1.714 -0.601 RESID 14 (F): ----- -0.162 ----- -0.070 2.150 0.631 RESID 15 (Y): ----- -0.468 ----- 1.229 0.089 0.946 RESID 16 (P): ----- -0.538 ----- -0.210 -0.897 ----- RESID 17 (C): ----- 0.290 ----- -3.674 12.946 -0.226 RESID 18 (C): ----- 0.139 ----- -5.895 13.673 0.504 RESID 19 (P): ----- 0.219 ----- 1.046 -0.593 ----- RESID 20 (G): ----- ----- ----- 0.948 ----- 0.141 RESID 21 (L): ----- -0.087 ----- -2.568 -1.114 -1.116 RESID 22 (G): ----- ----- ----- 1.132 ----- 0.100 RESID 23 (L): ----- -0.074 ----- -1.397 3.092 -1.148 RESID 24 (T): ----- -0.127 ----- -0.594 -0.718 -0.175 RESID 25 (C): ----- -0.367 ----- -3.905 12.181 -1.858 RESID 26 (I): ----- -0.200 ----- -1.702 0.432 -0.601 RESID 27 (P): ----- -0.125 ----- 0.325 1.578 ----- RESID 28 (G): ----- ----- ----- 1.375 ----- -0.531 RESID 29 (N): ----- -0.051 ----- -0.981 0.002 -0.689 RESID 30 (P): ----- -0.198 ----- -1.256 1.776 ----- RESID 31 (D): ----- 0.621 ----- -1.196 -2.603 0.211 RESID 32 (G): ----- ----- ----- 3.115 ----- -1.033 RESID 33 (T): ----- -0.324 ----- 1.035 1.376 -0.024 RESID 34 (C): ----- 0.471 ----- -4.672 15.729 -0.480 RESID 35 (Y): ----- -0.187 ----- -0.073 0.206 -0.185 RESID 36 (Y): ----- -0.064 ----- -2.987 0.207 -0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 39 Average Difference: 0.209 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.375 ppm Count: 34 Average Difference: 0.872 +/- 2.243 ppm DATA CS_STAT_INFO CB RMS: 6.782 ppm Count: 29 Average Difference: -3.168 +/- 6.102 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 29 Average Difference: 0.273 +/- 0.618 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.626 -0.102 RESID 3 (C): CA 53.061 53.061 58.169 -5.107 RESID 3 (C): CB 43.713 43.713 28.041 15.672 RESID 3 (C): H 7.424 7.424 7.391 0.033 RESID 4 (A): HA 4.245 4.245 4.895 -0.650 RESID 4 (A): CA 50.669 50.669 50.504 0.165 RESID 4 (A): CB 21.598 21.598 21.848 -0.250 RESID 4 (A): H 8.691 8.691 7.816 0.875 RESID 5 (F): HA 4.551 4.551 4.504 0.047 RESID 5 (F): CA 53.409 53.409 57.304 -3.895 RESID 5 (F): CB 39.896 39.896 41.404 -1.508 RESID 6 (E): HA 3.340 3.340 4.298 -0.958 RESID 6 (E): CA 57.472 57.472 57.747 -0.275 RESID 6 (E): CB 29.012 29.012 29.975 -0.963 RESID 6 (E): H 8.221 8.221 8.587 -0.366 RESID 7 (G): CA 45.431 45.431 44.898 0.533 RESID 7 (G): H 8.717 8.717 8.638 0.079 RESID 8 (E): HA 4.316 4.316 4.539 -0.223 RESID 8 (E): CA 54.126 54.126 55.040 -0.914 RESID 8 (E): CB 32.851 32.851 31.897 0.954 RESID 8 (E): H 7.304 7.304 7.609 -0.305 RESID 9 (S): HA 4.728 4.728 5.414 -0.686 RESID 9 (S): CA 58.770 58.770 57.499 1.271 RESID 9 (S): CB 64.148 64.148 63.380 0.768 RESID 9 (S): H 8.066 8.066 8.452 -0.386 RESID 10 (C): HA 5.048 5.048 4.869 0.179 RESID 10 (C): CA 52.824 52.824 55.910 -3.086 RESID 10 (C): CB 49.151 49.151 31.551 17.600 RESID 10 (C): H 8.073 8.073 9.132 -1.059 RESID 11 (N): HA 5.064 5.064 5.181 -0.117 RESID 11 (N): CA 52.811 52.811 52.447 0.364 RESID 11 (N): CB 42.653 42.653 40.519 2.134 RESID 11 (N): H 8.092 8.092 8.552 -0.460 RESID 12 (V): HA 3.547 3.547 4.192 -0.645 RESID 12 (V): CA 65.361 65.361 62.624 2.737 RESID 12 (V): CB 31.332 31.332 31.486 -0.154 RESID 12 (V): H 8.440 8.440 8.126 0.314 RESID 13 (E): HA 4.191 4.191 4.324 -0.133 RESID 13 (E): CA 56.098 56.098 57.359 -1.261 RESID 13 (E): CB 29.580 29.580 31.129 -1.549 RESID 13 (E): H 7.542 7.542 8.154 -0.612 RESID 14 (F): HA 4.486 4.486 4.647 -0.161 RESID 14 (F): CA 57.897 57.897 57.963 -0.066 RESID 14 (F): CB 41.999 41.999 39.846 2.153 RESID 14 (F): H 7.461 7.461 6.830 0.631 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.919 1.230 RESID 15 (Y): CB 39.039 39.039 38.956 0.083 RESID 15 (Y): H 8.283 8.283 7.336 0.947 RESID 16 (P): HA 4.159 4.159 4.695 -0.536 RESID 16 (P): CA 62.079 62.079 62.295 -0.216 RESID 16 (P): CB 31.985 31.985 32.879 -0.894 RESID 17 (C): HA 4.533 4.533 4.244 0.289 RESID 17 (C): CA 55.788 55.788 59.458 -3.670 RESID 17 (C): CB 40.604 40.604 27.660 12.944 RESID 17 (C): H 8.030 8.030 8.256 -0.226 RESID 18 (C): HA 4.634 4.634 4.496 0.138 RESID 18 (C): CA 52.026 52.026 57.919 -5.893 RESID 18 (C): CB 39.573 39.573 25.900 13.673 RESID 18 (C): H 8.804 8.804 8.302 0.502 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.272 1.046 RESID 19 (P): CB 31.693 31.693 32.285 -0.592 RESID 20 (G): CA 45.927 45.927 44.979 0.948 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.375 -0.086 RESID 21 (L): CA 53.036 53.036 55.606 -2.570 RESID 21 (L): CB 41.762 41.762 42.873 -1.111 RESID 21 (L): H 6.553 6.553 7.670 -1.117 RESID 22 (G): CA 45.766 45.766 44.634 1.132 RESID 22 (G): H 7.843 7.843 7.744 0.099 RESID 23 (L): HA 5.104 5.104 5.273 -0.169 RESID 23 (L): CA 52.230 52.230 53.610 -1.380 RESID 23 (L): CB 45.956 45.956 42.699 3.257 RESID 23 (L): H 6.269 6.269 7.429 -1.160 RESID 24 (T): HA 4.337 4.337 4.440 -0.103 RESID 24 (T): CA 59.771 59.771 60.707 -0.936 RESID 24 (T): CB 70.307 70.307 70.961 -0.654 RESID 24 (T): H 8.542 8.542 8.741 -0.199 RESID 25 (C): HA 4.423 4.423 4.764 -0.341 RESID 25 (C): CA 54.919 54.919 58.981 -4.062 RESID 25 (C): CB 39.336 39.336 27.366 11.970 RESID 25 (C): H 7.102 7.102 8.897 -1.795 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.482 -1.698 RESID 26 (I): CB 39.794 39.794 39.356 0.438 RESID 26 (I): H 8.296 8.296 8.897 -0.601 RESID 27 (P): HA 4.295 4.295 4.420 -0.125 RESID 27 (P): CA 64.106 64.106 63.778 0.328 RESID 27 (P): CB 33.966 33.966 32.389 1.577 RESID 28 (G): CA 46.610 46.610 45.234 1.376 RESID 28 (G): H 7.219 7.219 7.749 -0.530 RESID 29 (N): HA 4.895 4.895 4.946 -0.051 RESID 29 (N): CA 50.211 50.211 51.193 -0.982 RESID 29 (N): CB 39.545 39.545 39.539 0.006 RESID 29 (N): H 7.452 7.452 8.142 -0.690 RESID 30 (P): HA 4.217 4.217 4.397 -0.180 RESID 30 (P): CA 63.046 63.046 64.394 -1.348 RESID 30 (P): CB 34.331 34.331 32.559 1.772 RESID 31 (D): HA 5.630 5.630 4.939 0.691 RESID 31 (D): CA 51.560 51.560 52.692 -1.132 RESID 31 (D): CB 41.579 41.579 44.420 -2.841 RESID 31 (D): H 7.854 7.854 7.641 0.213 RESID 32 (G): CA 47.102 47.102 44.268 2.834 RESID 32 (G): H 7.902 7.902 8.912 -1.010 RESID 33 (T): HA 4.791 4.791 5.118 -0.327 RESID 33 (T): CA 61.391 61.391 60.354 1.037 RESID 33 (T): CB 71.350 71.350 69.974 1.376 RESID 33 (T): H 8.388 8.388 8.413 -0.025 RESID 34 (C): HA 5.026 5.026 4.555 0.471 RESID 34 (C): CA 54.902 54.902 59.572 -4.670 RESID 34 (C): CB 40.910 40.910 25.184 15.726 RESID 34 (C): H 8.342 8.342 8.817 -0.475 RESID 35 (Y): HA 4.627 4.627 4.813 -0.186 RESID 35 (Y): CA 56.073 56.073 56.146 -0.073 RESID 35 (Y): CB 41.999 41.999 41.792 0.207 RESID 35 (Y): H 8.976 8.976 9.164 -0.188 RESID 36 (Y): HA 4.617 4.617 4.679 -0.062 RESID 36 (Y): CA 57.167 57.167 60.168 -3.001 RESID 36 (Y): CB 39.064 39.064 38.857 0.207 RESID 36 (Y): H 8.567 8.567 8.780 -0.213 N HA C CA CB H RESID 4 (A): ----- -0.650 ----- 0.165 -0.250 0.875 RESID 5 (F): ----- 0.047 ----- -3.895 -1.508 ----- RESID 6 (E): ----- -0.958 ----- -0.275 -0.963 -0.366 RESID 7 (G): ----- ----- ----- 0.533 ----- 0.079 RESID 8 (E): ----- -0.223 ----- -0.914 0.954 -0.305 RESID 9 (S): ----- -0.686 ----- 1.271 0.768 -0.386 RESID 10 (C): ----- 0.179 ----- -3.086 17.600 -1.059 RESID 11 (N): ----- -0.117 ----- 0.364 2.134 -0.460 RESID 12 (V): ----- -0.645 ----- 2.737 -0.154 0.314 RESID 13 (E): ----- -0.133 ----- -1.261 -1.549 -0.612 RESID 14 (F): ----- -0.161 ----- -0.066 2.153 0.631 RESID 15 (Y): ----- -0.468 ----- 1.230 0.083 0.947 RESID 16 (P): ----- -0.536 ----- -0.216 -0.894 ----- RESID 17 (C): ----- 0.289 ----- -3.670 12.944 -0.226 RESID 18 (C): ----- 0.138 ----- -5.893 13.673 0.502 RESID 19 (P): ----- 0.219 ----- 1.046 -0.592 ----- RESID 20 (G): ----- ----- ----- 0.948 ----- 0.141 RESID 21 (L): ----- -0.086 ----- -2.570 -1.111 -1.117 RESID 22 (G): ----- ----- ----- 1.132 ----- 0.099 RESID 23 (L): ----- -0.169 ----- -1.380 3.257 -1.160 RESID 24 (T): ----- -0.103 ----- -0.936 -0.654 -0.199 RESID 25 (C): ----- -0.341 ----- -4.062 11.970 -1.795 RESID 26 (I): ----- -0.200 ----- -1.698 0.438 -0.601 RESID 27 (P): ----- -0.125 ----- 0.328 1.577 ----- RESID 28 (G): ----- ----- ----- 1.376 ----- -0.530 RESID 29 (N): ----- -0.051 ----- -0.982 0.006 -0.690 RESID 30 (P): ----- -0.180 ----- -1.348 1.772 ----- RESID 31 (D): ----- 0.691 ----- -1.132 -2.841 0.213 RESID 32 (G): ----- ----- ----- 2.834 ----- -1.010 RESID 33 (T): ----- -0.327 ----- 1.037 1.376 -0.025 RESID 34 (C): ----- 0.471 ----- -4.670 15.726 -0.475 RESID 35 (Y): ----- -0.186 ----- -0.073 0.207 -0.188 RESID 36 (Y): ----- -0.062 ----- -3.001 0.207 -0.213 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 39 Average Difference: 0.201 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.368 ppm Count: 34 Average Difference: 0.919 +/- 2.215 ppm DATA CS_STAT_INFO CB RMS: 6.813 ppm Count: 29 Average Difference: -3.172 +/- 6.136 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 29 Average Difference: 0.262 +/- 0.625 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.663 -0.139 RESID 3 (C): CA 53.061 53.061 57.810 -4.749 RESID 3 (C): CB 43.713 43.713 28.494 15.220 RESID 3 (C): H 7.424 7.424 7.315 0.109 RESID 4 (A): HA 4.245 4.245 5.052 -0.807 RESID 4 (A): CA 50.669 50.669 50.641 0.028 RESID 4 (A): CB 21.598 21.598 22.182 -0.584 RESID 4 (A): H 8.691 8.691 7.928 0.763 RESID 5 (F): HA 4.551 4.551 4.504 0.047 RESID 5 (F): CA 53.409 53.409 57.297 -3.889 RESID 5 (F): CB 39.896 39.896 41.418 -1.522 RESID 6 (E): HA 3.340 3.340 4.304 -0.964 RESID 6 (E): CA 57.472 57.472 57.729 -0.257 RESID 6 (E): CB 29.012 29.012 29.984 -0.972 RESID 6 (E): H 8.221 8.221 8.585 -0.364 RESID 7 (G): CA 45.431 45.431 44.903 0.528 RESID 7 (G): H 8.717 8.717 8.639 0.078 RESID 8 (E): HA 4.316 4.316 4.561 -0.245 RESID 8 (E): CA 54.126 54.126 55.044 -0.918 RESID 8 (E): CB 32.851 32.851 31.830 1.021 RESID 8 (E): H 7.304 7.304 7.666 -0.362 RESID 9 (S): HA 4.728 4.728 5.504 -0.776 RESID 9 (S): CA 58.770 58.770 57.260 1.510 RESID 9 (S): CB 64.148 64.148 63.096 1.052 RESID 9 (S): H 8.066 8.066 8.422 -0.356 RESID 10 (C): HA 5.048 5.048 4.829 0.219 RESID 10 (C): CA 52.824 52.824 56.035 -3.211 RESID 10 (C): CB 49.151 49.151 31.720 17.431 RESID 10 (C): H 8.073 8.073 9.182 -1.109 RESID 11 (N): HA 5.064 5.064 5.187 -0.123 RESID 11 (N): CA 52.811 52.811 52.313 0.498 RESID 11 (N): CB 42.653 42.653 40.218 2.435 RESID 11 (N): H 8.092 8.092 8.630 -0.538 RESID 12 (V): HA 3.547 3.547 4.236 -0.689 RESID 12 (V): CA 65.361 65.361 62.105 3.256 RESID 12 (V): CB 31.332 31.332 30.963 0.369 RESID 12 (V): H 8.440 8.440 8.132 0.308 RESID 13 (E): HA 4.191 4.191 4.328 -0.137 RESID 13 (E): CA 56.098 56.098 57.281 -1.183 RESID 13 (E): CB 29.580 29.580 31.298 -1.718 RESID 13 (E): H 7.542 7.542 8.142 -0.600 RESID 14 (F): HA 4.486 4.486 4.645 -0.159 RESID 14 (F): CA 57.897 57.897 57.965 -0.068 RESID 14 (F): CB 41.999 41.999 39.838 2.161 RESID 14 (F): H 7.461 7.461 6.832 0.629 RESID 15 (Y): HA 4.519 4.519 4.985 -0.466 RESID 15 (Y): CA 56.149 56.149 54.911 1.238 RESID 15 (Y): CB 39.039 39.039 39.014 0.025 RESID 15 (Y): H 8.283 8.283 7.324 0.959 RESID 16 (P): HA 4.159 4.159 4.695 -0.536 RESID 16 (P): CA 62.079 62.079 62.291 -0.212 RESID 16 (P): CB 31.985 31.985 32.874 -0.889 RESID 17 (C): HA 4.533 4.533 4.241 0.292 RESID 17 (C): CA 55.788 55.788 59.469 -3.681 RESID 17 (C): CB 40.604 40.604 27.654 12.950 RESID 17 (C): H 8.030 8.030 8.254 -0.224 RESID 18 (C): HA 4.634 4.634 4.491 0.143 RESID 18 (C): CA 52.026 52.026 57.919 -5.893 RESID 18 (C): CB 39.573 39.573 25.882 13.691 RESID 18 (C): H 8.804 8.804 8.295 0.509 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.274 1.044 RESID 19 (P): CB 31.693 31.693 32.283 -0.590 RESID 20 (G): CA 45.927 45.927 44.973 0.954 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.375 -0.086 RESID 21 (L): CA 53.036 53.036 55.608 -2.572 RESID 21 (L): CB 41.762 41.762 42.877 -1.115 RESID 21 (L): H 6.553 6.553 7.670 -1.117 RESID 22 (G): CA 45.766 45.766 44.636 1.130 RESID 22 (G): H 7.843 7.843 7.744 0.099 RESID 23 (L): HA 5.104 5.104 5.180 -0.076 RESID 23 (L): CA 52.230 52.230 53.623 -1.393 RESID 23 (L): CB 45.956 45.956 42.872 3.084 RESID 23 (L): H 6.269 6.269 7.417 -1.148 RESID 24 (T): HA 4.337 4.337 4.464 -0.127 RESID 24 (T): CA 59.771 59.771 60.365 -0.594 RESID 24 (T): CB 70.307 70.307 71.028 -0.720 RESID 24 (T): H 8.542 8.542 8.719 -0.177 RESID 25 (C): HA 4.423 4.423 4.791 -0.368 RESID 25 (C): CA 54.919 54.919 58.824 -3.905 RESID 25 (C): CB 39.336 39.336 27.154 12.182 RESID 25 (C): H 7.102 7.102 8.960 -1.858 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.487 -1.703 RESID 26 (I): CB 39.794 39.794 39.360 0.434 RESID 26 (I): H 8.296 8.296 8.899 -0.603 RESID 27 (P): HA 4.295 4.295 4.420 -0.125 RESID 27 (P): CA 64.106 64.106 63.784 0.322 RESID 27 (P): CB 33.966 33.966 32.388 1.578 RESID 28 (G): CA 46.610 46.610 45.234 1.376 RESID 28 (G): H 7.219 7.219 7.750 -0.531 RESID 29 (N): HA 4.895 4.895 4.946 -0.051 RESID 29 (N): CA 50.211 50.211 51.192 -0.981 RESID 29 (N): CB 39.545 39.545 39.541 0.004 RESID 29 (N): H 7.452 7.452 8.141 -0.689 RESID 30 (P): HA 4.217 4.217 4.397 -0.180 RESID 30 (P): CA 63.046 63.046 64.398 -1.352 RESID 30 (P): CB 34.331 34.331 32.559 1.772 RESID 31 (D): HA 5.630 5.630 4.939 0.691 RESID 31 (D): CA 51.560 51.560 52.689 -1.129 RESID 31 (D): CB 41.579 41.579 44.421 -2.842 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.477 2.625 RESID 32 (G): H 7.902 7.902 8.913 -1.011 RESID 33 (T): HA 4.791 4.791 5.171 -0.380 RESID 33 (T): CA 61.391 61.391 60.125 1.266 RESID 33 (T): CB 71.350 71.350 69.753 1.597 RESID 33 (T): H 8.388 8.388 8.318 0.070 RESID 34 (C): HA 5.026 5.026 4.555 0.471 RESID 34 (C): CA 54.902 54.902 59.723 -4.821 RESID 34 (C): CB 40.910 40.910 25.184 15.726 RESID 34 (C): H 8.342 8.342 8.810 -0.468 RESID 35 (Y): HA 4.627 4.627 4.814 -0.187 RESID 35 (Y): CA 56.073 56.073 56.144 -0.071 RESID 35 (Y): CB 41.999 41.999 41.798 0.201 RESID 35 (Y): H 8.976 8.976 9.166 -0.190 RESID 36 (Y): HA 4.617 4.617 4.680 -0.063 RESID 36 (Y): CA 57.167 57.167 60.162 -2.995 RESID 36 (Y): CB 39.064 39.064 38.861 0.203 RESID 36 (Y): H 8.567 8.567 8.881 -0.314 N HA C CA CB H RESID 4 (A): ----- -0.807 ----- 0.028 -0.584 0.763 RESID 5 (F): ----- 0.047 ----- -3.889 -1.522 ----- RESID 6 (E): ----- -0.964 ----- -0.257 -0.972 -0.364 RESID 7 (G): ----- ----- ----- 0.528 ----- 0.078 RESID 8 (E): ----- -0.245 ----- -0.918 1.021 -0.362 RESID 9 (S): ----- -0.776 ----- 1.510 1.052 -0.356 RESID 10 (C): ----- 0.219 ----- -3.211 17.431 -1.109 RESID 11 (N): ----- -0.123 ----- 0.498 2.435 -0.538 RESID 12 (V): ----- -0.689 ----- 3.256 0.369 0.308 RESID 13 (E): ----- -0.137 ----- -1.183 -1.718 -0.600 RESID 14 (F): ----- -0.159 ----- -0.068 2.161 0.629 RESID 15 (Y): ----- -0.466 ----- 1.238 0.025 0.959 RESID 16 (P): ----- -0.536 ----- -0.212 -0.889 ----- RESID 17 (C): ----- 0.292 ----- -3.681 12.950 -0.224 RESID 18 (C): ----- 0.143 ----- -5.893 13.691 0.509 RESID 19 (P): ----- 0.219 ----- 1.044 -0.590 ----- RESID 20 (G): ----- ----- ----- 0.954 ----- 0.141 RESID 21 (L): ----- -0.086 ----- -2.572 -1.115 -1.117 RESID 22 (G): ----- ----- ----- 1.130 ----- 0.099 RESID 23 (L): ----- -0.076 ----- -1.393 3.084 -1.148 RESID 24 (T): ----- -0.127 ----- -0.594 -0.720 -0.177 RESID 25 (C): ----- -0.368 ----- -3.905 12.182 -1.858 RESID 26 (I): ----- -0.200 ----- -1.703 0.434 -0.603 RESID 27 (P): ----- -0.125 ----- 0.322 1.578 ----- RESID 28 (G): ----- ----- ----- 1.376 ----- -0.531 RESID 29 (N): ----- -0.051 ----- -0.981 0.004 -0.689 RESID 30 (P): ----- -0.180 ----- -1.352 1.772 ----- RESID 31 (D): ----- 0.691 ----- -1.129 -2.842 0.212 RESID 32 (G): ----- ----- ----- 2.625 ----- -1.011 RESID 33 (T): ----- -0.380 ----- 1.266 1.597 0.070 RESID 34 (C): ----- 0.471 ----- -4.821 15.726 -0.468 RESID 35 (Y): ----- -0.187 ----- -0.071 0.201 -0.190 RESID 36 (Y): ----- -0.063 ----- -2.995 0.203 -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 39 Average Difference: 0.207 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.368 ppm Count: 34 Average Difference: 0.877 +/- 2.233 ppm DATA CS_STAT_INFO CB RMS: 6.784 ppm Count: 29 Average Difference: -3.179 +/- 6.099 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 29 Average Difference: 0.268 +/- 0.630 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.626 -0.102 RESID 3 (C): CA 53.061 53.061 58.269 -5.208 RESID 3 (C): CB 43.713 43.713 27.968 15.745 RESID 3 (C): H 7.424 7.424 7.318 0.106 RESID 4 (A): HA 4.245 4.245 4.899 -0.654 RESID 4 (A): CA 50.669 50.669 50.511 0.158 RESID 4 (A): CB 21.598 21.598 21.806 -0.208 RESID 4 (A): H 8.691 8.691 7.815 0.876 RESID 5 (F): HA 4.551 4.551 4.513 0.039 RESID 5 (F): CA 53.409 53.409 57.242 -3.833 RESID 5 (F): CB 39.896 39.896 41.522 -1.625 RESID 6 (E): HA 3.340 3.340 4.301 -0.961 RESID 6 (E): CA 57.472 57.472 57.772 -0.299 RESID 6 (E): CB 29.012 29.012 29.969 -0.957 RESID 6 (E): H 8.221 8.221 8.593 -0.372 RESID 7 (G): CA 45.431 45.431 44.898 0.533 RESID 7 (G): H 8.717 8.717 8.640 0.077 RESID 8 (E): HA 4.316 4.316 4.560 -0.244 RESID 8 (E): CA 54.126 54.126 54.953 -0.827 RESID 8 (E): CB 32.851 32.851 31.821 1.030 RESID 8 (E): H 7.304 7.304 7.689 -0.385 RESID 9 (S): HA 4.728 4.728 5.497 -0.769 RESID 9 (S): CA 58.770 58.770 57.712 1.058 RESID 9 (S): CB 64.148 64.148 63.352 0.796 RESID 9 (S): H 8.066 8.066 8.452 -0.386 RESID 10 (C): HA 5.048 5.048 4.836 0.212 RESID 10 (C): CA 52.824 52.824 56.111 -3.287 RESID 10 (C): CB 49.151 49.151 31.661 17.490 RESID 10 (C): H 8.073 8.073 9.191 -1.118 RESID 11 (N): HA 5.064 5.064 5.170 -0.106 RESID 11 (N): CA 52.811 52.811 52.498 0.313 RESID 11 (N): CB 42.653 42.653 40.304 2.349 RESID 11 (N): H 8.092 8.092 8.576 -0.484 RESID 12 (V): HA 3.547 3.547 4.235 -0.688 RESID 12 (V): CA 65.361 65.361 62.930 2.431 RESID 12 (V): CB 31.332 31.332 31.478 -0.146 RESID 12 (V): H 8.440 8.440 8.132 0.308 RESID 13 (E): HA 4.191 4.191 4.344 -0.153 RESID 13 (E): CA 56.098 56.098 57.872 -1.774 RESID 13 (E): CB 29.580 29.580 30.800 -1.220 RESID 13 (E): H 7.542 7.542 8.247 -0.705 RESID 14 (F): HA 4.486 4.486 4.643 -0.157 RESID 14 (F): CA 57.897 57.897 57.979 -0.082 RESID 14 (F): CB 41.999 41.999 39.803 2.196 RESID 14 (F): H 7.461 7.461 6.839 0.622 RESID 15 (Y): HA 4.519 4.519 4.984 -0.465 RESID 15 (Y): CA 56.149 56.149 54.882 1.267 RESID 15 (Y): CB 39.039 39.039 39.047 -0.008 RESID 15 (Y): H 8.283 8.283 7.311 0.972 RESID 16 (P): HA 4.159 4.159 4.701 -0.542 RESID 16 (P): CA 62.079 62.079 62.293 -0.214 RESID 16 (P): CB 31.985 31.985 32.886 -0.901 RESID 17 (C): HA 4.533 4.533 4.246 0.287 RESID 17 (C): CA 55.788 55.788 59.454 -3.666 RESID 17 (C): CB 40.604 40.604 27.666 12.938 RESID 17 (C): H 8.030 8.030 8.260 -0.230 RESID 18 (C): HA 4.634 4.634 4.496 0.138 RESID 18 (C): CA 52.026 52.026 57.902 -5.876 RESID 18 (C): CB 39.573 39.573 25.925 13.648 RESID 18 (C): H 8.804 8.804 8.312 0.492 RESID 19 (P): HA 4.506 4.506 4.289 0.217 RESID 19 (P): CA 64.318 64.318 63.272 1.046 RESID 19 (P): CB 31.693 31.693 32.288 -0.594 RESID 20 (G): CA 45.927 45.927 44.977 0.950 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.374 -0.085 RESID 21 (L): CA 53.036 53.036 55.614 -2.578 RESID 21 (L): CB 41.762 41.762 42.870 -1.108 RESID 21 (L): H 6.553 6.553 7.671 -1.118 RESID 22 (G): CA 45.766 45.766 44.639 1.127 RESID 22 (G): H 7.843 7.843 7.748 0.095 RESID 23 (L): HA 5.104 5.104 5.184 -0.080 RESID 23 (L): CA 52.230 52.230 53.620 -1.391 RESID 23 (L): CB 45.956 45.956 42.880 3.076 RESID 23 (L): H 6.269 6.269 7.421 -1.152 RESID 24 (T): HA 4.337 4.337 4.465 -0.128 RESID 24 (T): CA 59.771 59.771 60.365 -0.594 RESID 24 (T): CB 70.307 70.307 71.026 -0.719 RESID 24 (T): H 8.542 8.542 8.724 -0.182 RESID 25 (C): HA 4.423 4.423 4.787 -0.364 RESID 25 (C): CA 54.919 54.919 58.829 -3.910 RESID 25 (C): CB 39.336 39.336 27.147 12.189 RESID 25 (C): H 7.102 7.102 8.962 -1.860 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.488 -1.704 RESID 26 (I): CB 39.794 39.794 39.361 0.433 RESID 26 (I): H 8.296 8.296 8.899 -0.603 RESID 27 (P): HA 4.295 4.295 4.420 -0.125 RESID 27 (P): CA 64.106 64.106 63.781 0.325 RESID 27 (P): CB 33.966 33.966 32.388 1.578 RESID 28 (G): CA 46.610 46.610 45.358 1.252 RESID 28 (G): H 7.219 7.219 7.760 -0.541 RESID 29 (N): HA 4.895 4.895 4.990 -0.095 RESID 29 (N): CA 50.211 50.211 51.125 -0.914 RESID 29 (N): CB 39.545 39.545 39.377 0.168 RESID 29 (N): H 7.452 7.452 8.084 -0.632 RESID 30 (P): HA 4.217 4.217 4.354 -0.137 RESID 30 (P): CA 63.046 63.046 64.195 -1.149 RESID 30 (P): CB 34.331 34.331 32.525 1.806 RESID 31 (D): HA 5.630 5.630 4.938 0.692 RESID 31 (D): CA 51.560 51.560 52.691 -1.131 RESID 31 (D): CB 41.579 41.579 44.419 -2.840 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.491 2.611 RESID 32 (G): H 7.902 7.902 8.905 -1.003 RESID 33 (T): HA 4.791 4.791 5.127 -0.336 RESID 33 (T): CA 61.391 61.391 60.011 1.380 RESID 33 (T): CB 71.350 71.350 69.631 1.719 RESID 33 (T): H 8.388 8.388 8.400 -0.012 RESID 34 (C): HA 5.026 5.026 4.510 0.516 RESID 34 (C): CA 54.902 54.902 59.588 -4.686 RESID 34 (C): CB 40.910 40.910 25.071 15.839 RESID 34 (C): H 8.342 8.342 8.823 -0.481 RESID 35 (Y): HA 4.627 4.627 4.813 -0.186 RESID 35 (Y): CA 56.073 56.073 56.147 -0.074 RESID 35 (Y): CB 41.999 41.999 41.805 0.194 RESID 35 (Y): H 8.976 8.976 9.166 -0.190 RESID 36 (Y): HA 4.617 4.617 4.683 -0.066 RESID 36 (Y): CA 57.167 57.167 60.148 -2.981 RESID 36 (Y): CB 39.064 39.064 38.862 0.202 RESID 36 (Y): H 8.567 8.567 8.803 -0.236 N HA C CA CB H RESID 4 (A): ----- -0.654 ----- 0.158 -0.208 0.876 RESID 5 (F): ----- 0.039 ----- -3.833 -1.625 ----- RESID 6 (E): ----- -0.961 ----- -0.299 -0.957 -0.372 RESID 7 (G): ----- ----- ----- 0.533 ----- 0.077 RESID 8 (E): ----- -0.244 ----- -0.827 1.030 -0.385 RESID 9 (S): ----- -0.769 ----- 1.058 0.796 -0.386 RESID 10 (C): ----- 0.212 ----- -3.287 17.490 -1.118 RESID 11 (N): ----- -0.106 ----- 0.313 2.349 -0.484 RESID 12 (V): ----- -0.688 ----- 2.431 -0.146 0.308 RESID 13 (E): ----- -0.153 ----- -1.774 -1.220 -0.705 RESID 14 (F): ----- -0.157 ----- -0.082 2.196 0.622 RESID 15 (Y): ----- -0.465 ----- 1.267 -0.008 0.972 RESID 16 (P): ----- -0.542 ----- -0.214 -0.901 ----- RESID 17 (C): ----- 0.287 ----- -3.666 12.938 -0.230 RESID 18 (C): ----- 0.138 ----- -5.876 13.648 0.492 RESID 19 (P): ----- 0.217 ----- 1.046 -0.594 ----- RESID 20 (G): ----- ----- ----- 0.950 ----- 0.141 RESID 21 (L): ----- -0.085 ----- -2.578 -1.108 -1.118 RESID 22 (G): ----- ----- ----- 1.127 ----- 0.095 RESID 23 (L): ----- -0.080 ----- -1.391 3.076 -1.152 RESID 24 (T): ----- -0.128 ----- -0.594 -0.719 -0.182 RESID 25 (C): ----- -0.364 ----- -3.910 12.189 -1.860 RESID 26 (I): ----- -0.200 ----- -1.704 0.433 -0.603 RESID 27 (P): ----- -0.125 ----- 0.325 1.578 ----- RESID 28 (G): ----- ----- ----- 1.252 ----- -0.541 RESID 29 (N): ----- -0.095 ----- -0.914 0.168 -0.632 RESID 30 (P): ----- -0.137 ----- -1.149 1.806 ----- RESID 31 (D): ----- 0.692 ----- -1.131 -2.840 0.212 RESID 32 (G): ----- ----- ----- 2.611 ----- -1.003 RESID 33 (T): ----- -0.336 ----- 1.380 1.719 -0.012 RESID 34 (C): ----- 0.516 ----- -4.686 15.839 -0.481 RESID 35 (Y): ----- -0.186 ----- -0.074 0.194 -0.190 RESID 36 (Y): ----- -0.066 ----- -2.981 0.202 -0.236 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 39 Average Difference: 0.198 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.356 ppm Count: 34 Average Difference: 0.933 +/- 2.196 ppm DATA CS_STAT_INFO CB RMS: 6.832 ppm Count: 29 Average Difference: -3.209 +/- 6.138 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 29 Average Difference: 0.269 +/- 0.637 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.606 -0.082 RESID 3 (C): CA 53.061 53.061 58.029 -4.968 RESID 3 (C): CB 43.713 43.713 28.076 15.637 RESID 3 (C): H 7.424 7.424 7.340 0.084 RESID 4 (A): HA 4.245 4.245 4.924 -0.679 RESID 4 (A): CA 50.669 50.669 50.552 0.117 RESID 4 (A): CB 21.598 21.598 21.933 -0.335 RESID 4 (A): H 8.691 8.691 7.745 0.946 RESID 5 (F): HA 4.551 4.551 4.502 0.049 RESID 5 (F): CA 53.409 53.409 57.307 -3.898 RESID 5 (F): CB 39.896 39.896 41.404 -1.508 RESID 6 (E): HA 3.340 3.340 4.298 -0.958 RESID 6 (E): CA 57.472 57.472 57.742 -0.270 RESID 6 (E): CB 29.012 29.012 29.983 -0.972 RESID 6 (E): H 8.221 8.221 8.585 -0.364 RESID 7 (G): CA 45.431 45.431 44.903 0.528 RESID 7 (G): H 8.717 8.717 8.637 0.080 RESID 8 (E): HA 4.316 4.316 4.560 -0.244 RESID 8 (E): CA 54.126 54.126 55.063 -0.937 RESID 8 (E): CB 32.851 32.851 31.868 0.983 RESID 8 (E): H 7.304 7.304 7.664 -0.360 RESID 9 (S): HA 4.728 4.728 5.506 -0.778 RESID 9 (S): CA 58.770 58.770 57.240 1.530 RESID 9 (S): CB 64.148 64.148 63.081 1.067 RESID 9 (S): H 8.066 8.066 8.415 -0.349 RESID 10 (C): HA 5.048 5.048 4.827 0.221 RESID 10 (C): CA 52.824 52.824 56.010 -3.186 RESID 10 (C): CB 49.151 49.151 31.725 17.426 RESID 10 (C): H 8.073 8.073 9.180 -1.107 RESID 11 (N): HA 5.064 5.064 5.182 -0.118 RESID 11 (N): CA 52.811 52.811 52.449 0.362 RESID 11 (N): CB 42.653 42.653 40.512 2.141 RESID 11 (N): H 8.092 8.092 8.557 -0.465 RESID 12 (V): HA 3.547 3.547 4.191 -0.644 RESID 12 (V): CA 65.361 65.361 62.630 2.731 RESID 12 (V): CB 31.332 31.332 31.489 -0.157 RESID 12 (V): H 8.440 8.440 8.127 0.313 RESID 13 (E): HA 4.191 4.191 4.344 -0.153 RESID 13 (E): CA 56.098 56.098 57.941 -1.843 RESID 13 (E): CB 29.580 29.580 30.718 -1.137 RESID 13 (E): H 7.542 7.542 8.253 -0.711 RESID 14 (F): HA 4.486 4.486 4.645 -0.159 RESID 14 (F): CA 57.897 57.897 57.965 -0.068 RESID 14 (F): CB 41.999 41.999 39.840 2.159 RESID 14 (F): H 7.461 7.461 6.831 0.630 RESID 15 (Y): HA 4.519 4.519 4.985 -0.466 RESID 15 (Y): CA 56.149 56.149 54.910 1.239 RESID 15 (Y): CB 39.039 39.039 39.011 0.028 RESID 15 (Y): H 8.283 8.283 7.324 0.959 RESID 16 (P): HA 4.159 4.159 4.696 -0.537 RESID 16 (P): CA 62.079 62.079 62.290 -0.211 RESID 16 (P): CB 31.985 31.985 32.877 -0.892 RESID 17 (C): HA 4.533 4.533 4.241 0.292 RESID 17 (C): CA 55.788 55.788 59.467 -3.679 RESID 17 (C): CB 40.604 40.604 27.655 12.949 RESID 17 (C): H 8.030 8.030 8.253 -0.223 RESID 18 (C): HA 4.634 4.634 4.492 0.142 RESID 18 (C): CA 52.026 52.026 57.919 -5.893 RESID 18 (C): CB 39.573 39.573 25.886 13.688 RESID 18 (C): H 8.804 8.804 8.295 0.509 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.275 1.043 RESID 19 (P): CB 31.693 31.693 32.284 -0.591 RESID 20 (G): CA 45.927 45.927 44.973 0.954 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.376 -0.087 RESID 21 (L): CA 53.036 53.036 55.605 -2.569 RESID 21 (L): CB 41.762 41.762 42.880 -1.117 RESID 21 (L): H 6.553 6.553 7.670 -1.117 RESID 22 (G): CA 45.766 45.766 44.636 1.130 RESID 22 (G): H 7.843 7.843 7.743 0.100 RESID 23 (L): HA 5.104 5.104 5.274 -0.170 RESID 23 (L): CA 52.230 52.230 53.613 -1.383 RESID 23 (L): CB 45.956 45.956 42.699 3.257 RESID 23 (L): H 6.269 6.269 7.428 -1.159 RESID 24 (T): HA 4.337 4.337 4.440 -0.103 RESID 24 (T): CA 59.771 59.771 60.708 -0.937 RESID 24 (T): CB 70.307 70.307 70.967 -0.660 RESID 24 (T): H 8.542 8.542 8.738 -0.196 RESID 25 (C): HA 4.423 4.423 4.766 -0.343 RESID 25 (C): CA 54.919 54.919 58.974 -4.056 RESID 25 (C): CB 39.336 39.336 27.368 11.968 RESID 25 (C): H 7.102 7.102 8.897 -1.795 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.486 -1.702 RESID 26 (I): CB 39.794 39.794 39.358 0.436 RESID 26 (I): H 8.296 8.296 8.895 -0.599 RESID 27 (P): HA 4.295 4.295 4.419 -0.124 RESID 27 (P): CA 64.106 64.106 63.790 0.316 RESID 27 (P): CB 33.966 33.966 32.386 1.580 RESID 28 (G): CA 46.610 46.610 45.353 1.257 RESID 28 (G): H 7.219 7.219 7.761 -0.542 RESID 29 (N): HA 4.895 4.895 4.990 -0.095 RESID 29 (N): CA 50.211 50.211 51.124 -0.913 RESID 29 (N): CB 39.545 39.545 39.381 0.164 RESID 29 (N): H 7.452 7.452 8.083 -0.631 RESID 30 (P): HA 4.217 4.217 4.354 -0.137 RESID 30 (P): CA 63.046 63.046 64.200 -1.153 RESID 30 (P): CB 34.331 34.331 32.524 1.807 RESID 31 (D): HA 5.630 5.630 4.938 0.692 RESID 31 (D): CA 51.560 51.560 52.689 -1.129 RESID 31 (D): CB 41.579 41.579 44.421 -2.842 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.478 2.624 RESID 32 (G): H 7.902 7.902 8.913 -1.011 RESID 33 (T): HA 4.791 4.791 5.170 -0.379 RESID 33 (T): CA 61.391 61.391 60.128 1.263 RESID 33 (T): CB 71.350 71.350 69.750 1.600 RESID 33 (T): H 8.388 8.388 8.316 0.072 RESID 34 (C): HA 5.026 5.026 4.553 0.473 RESID 34 (C): CA 54.902 54.902 59.724 -4.822 RESID 34 (C): CB 40.910 40.910 25.181 15.729 RESID 34 (C): H 8.342 8.342 8.806 -0.464 RESID 35 (Y): HA 4.627 4.627 4.814 -0.187 RESID 35 (Y): CA 56.073 56.073 56.144 -0.071 RESID 35 (Y): CB 41.999 41.999 41.796 0.203 RESID 35 (Y): H 8.976 8.976 9.165 -0.189 RESID 36 (Y): HA 4.617 4.617 4.678 -0.061 RESID 36 (Y): CA 57.167 57.167 60.165 -2.998 RESID 36 (Y): CB 39.064 39.064 38.858 0.206 RESID 36 (Y): H 8.567 8.567 8.877 -0.310 N HA C CA CB H RESID 4 (A): ----- -0.679 ----- 0.117 -0.335 0.946 RESID 5 (F): ----- 0.049 ----- -3.898 -1.508 ----- RESID 6 (E): ----- -0.958 ----- -0.270 -0.972 -0.364 RESID 7 (G): ----- ----- ----- 0.528 ----- 0.080 RESID 8 (E): ----- -0.244 ----- -0.937 0.983 -0.360 RESID 9 (S): ----- -0.778 ----- 1.530 1.067 -0.349 RESID 10 (C): ----- 0.221 ----- -3.186 17.426 -1.107 RESID 11 (N): ----- -0.118 ----- 0.362 2.141 -0.465 RESID 12 (V): ----- -0.644 ----- 2.731 -0.157 0.313 RESID 13 (E): ----- -0.153 ----- -1.843 -1.137 -0.711 RESID 14 (F): ----- -0.159 ----- -0.068 2.159 0.630 RESID 15 (Y): ----- -0.466 ----- 1.239 0.028 0.959 RESID 16 (P): ----- -0.537 ----- -0.211 -0.892 ----- RESID 17 (C): ----- 0.292 ----- -3.679 12.949 -0.223 RESID 18 (C): ----- 0.142 ----- -5.893 13.688 0.509 RESID 19 (P): ----- 0.219 ----- 1.043 -0.591 ----- RESID 20 (G): ----- ----- ----- 0.954 ----- 0.141 RESID 21 (L): ----- -0.087 ----- -2.569 -1.117 -1.117 RESID 22 (G): ----- ----- ----- 1.130 ----- 0.100 RESID 23 (L): ----- -0.170 ----- -1.383 3.257 -1.159 RESID 24 (T): ----- -0.103 ----- -0.937 -0.660 -0.196 RESID 25 (C): ----- -0.343 ----- -4.056 11.968 -1.795 RESID 26 (I): ----- -0.200 ----- -1.702 0.436 -0.599 RESID 27 (P): ----- -0.124 ----- 0.316 1.580 ----- RESID 28 (G): ----- ----- ----- 1.257 ----- -0.542 RESID 29 (N): ----- -0.095 ----- -0.913 0.164 -0.631 RESID 30 (P): ----- -0.137 ----- -1.153 1.807 ----- RESID 31 (D): ----- 0.692 ----- -1.129 -2.842 0.212 RESID 32 (G): ----- ----- ----- 2.624 ----- -1.011 RESID 33 (T): ----- -0.379 ----- 1.263 1.600 0.072 RESID 34 (C): ----- 0.473 ----- -4.822 15.729 -0.464 RESID 35 (Y): ----- -0.187 ----- -0.071 0.203 -0.189 RESID 36 (Y): ----- -0.061 ----- -2.998 0.206 -0.310 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 39 Average Difference: 0.202 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.378 ppm Count: 34 Average Difference: 0.929 +/- 2.222 ppm DATA CS_STAT_INFO CB RMS: 6.798 ppm Count: 29 Average Difference: -3.201 +/- 6.103 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 29 Average Difference: 0.260 +/- 0.637 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.628 -0.104 RESID 3 (C): CA 53.061 53.061 58.181 -5.120 RESID 3 (C): CB 43.713 43.713 28.048 15.665 RESID 3 (C): H 7.424 7.424 7.368 0.056 RESID 4 (A): HA 4.245 4.245 4.905 -0.660 RESID 4 (A): CA 50.669 50.669 50.503 0.166 RESID 4 (A): CB 21.598 21.598 21.854 -0.256 RESID 4 (A): H 8.691 8.691 7.810 0.881 RESID 5 (F): HA 4.551 4.551 4.508 0.043 RESID 5 (F): CA 53.409 53.409 57.300 -3.891 RESID 5 (F): CB 39.896 39.896 41.449 -1.553 RESID 6 (E): HA 3.340 3.340 4.317 -0.977 RESID 6 (E): CA 57.472 57.472 57.718 -0.246 RESID 6 (E): CB 29.012 29.012 29.984 -0.972 RESID 6 (E): H 8.221 8.221 8.591 -0.370 RESID 7 (G): CA 45.431 45.431 44.901 0.530 RESID 7 (G): H 8.717 8.717 8.637 0.080 RESID 8 (E): HA 4.316 4.316 4.543 -0.227 RESID 8 (E): CA 54.126 54.126 55.033 -0.907 RESID 8 (E): CB 32.851 32.851 32.328 0.523 RESID 8 (E): H 7.304 7.304 7.616 -0.312 RESID 9 (S): HA 4.728 4.728 5.415 -0.687 RESID 9 (S): CA 58.770 58.770 57.479 1.291 RESID 9 (S): CB 64.148 64.148 63.671 0.477 RESID 9 (S): H 8.066 8.066 8.437 -0.371 RESID 10 (C): HA 5.048 5.048 4.881 0.167 RESID 10 (C): CA 52.824 52.824 55.733 -2.909 RESID 10 (C): CB 49.151 49.151 31.417 17.734 RESID 10 (C): H 8.073 8.073 9.102 -1.029 RESID 11 (N): HA 5.064 5.064 5.185 -0.121 RESID 11 (N): CA 52.811 52.811 52.444 0.367 RESID 11 (N): CB 42.653 42.653 40.528 2.126 RESID 11 (N): H 8.092 8.092 8.556 -0.464 RESID 12 (V): HA 3.547 3.547 4.192 -0.645 RESID 12 (V): CA 65.361 65.361 62.642 2.719 RESID 12 (V): CB 31.332 31.332 31.500 -0.168 RESID 12 (V): H 8.440 8.440 8.130 0.310 RESID 13 (E): HA 4.191 4.191 4.344 -0.153 RESID 13 (E): CA 56.098 56.098 57.936 -1.838 RESID 13 (E): CB 29.580 29.580 30.708 -1.128 RESID 13 (E): H 7.542 7.542 8.258 -0.716 RESID 14 (F): HA 4.486 4.486 4.648 -0.162 RESID 14 (F): CA 57.897 57.897 57.953 -0.056 RESID 14 (F): CB 41.999 41.999 39.843 2.156 RESID 14 (F): H 7.461 7.461 6.831 0.630 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.924 1.225 RESID 15 (Y): CB 39.039 39.039 38.946 0.093 RESID 15 (Y): H 8.283 8.283 7.337 0.946 RESID 16 (P): HA 4.159 4.159 4.702 -0.543 RESID 16 (P): CA 62.079 62.079 62.288 -0.210 RESID 16 (P): CB 31.985 31.985 32.883 -0.898 RESID 17 (C): HA 4.533 4.533 4.242 0.291 RESID 17 (C): CA 55.788 55.788 59.477 -3.689 RESID 17 (C): CB 40.604 40.604 27.649 12.955 RESID 17 (C): H 8.030 8.030 8.260 -0.230 RESID 18 (C): HA 4.634 4.634 4.494 0.140 RESID 18 (C): CA 52.026 52.026 57.937 -5.911 RESID 18 (C): CB 39.573 39.573 25.893 13.680 RESID 18 (C): H 8.804 8.804 8.280 0.524 RESID 19 (P): HA 4.506 4.506 4.286 0.220 RESID 19 (P): CA 64.318 64.318 63.250 1.068 RESID 19 (P): CB 31.693 31.693 32.288 -0.595 RESID 20 (G): CA 45.927 45.927 44.992 0.935 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.380 -0.091 RESID 21 (L): CA 53.036 53.036 55.576 -2.540 RESID 21 (L): CB 41.762 41.762 42.882 -1.119 RESID 21 (L): H 6.553 6.553 7.662 -1.109 RESID 22 (G): CA 45.766 45.766 44.627 1.139 RESID 22 (G): H 7.843 7.843 7.737 0.106 RESID 23 (L): HA 5.104 5.104 5.163 -0.059 RESID 23 (L): CA 52.230 52.230 53.631 -1.401 RESID 23 (L): CB 45.956 45.956 42.860 3.096 RESID 23 (L): H 6.269 6.269 7.414 -1.145 RESID 24 (T): HA 4.337 4.337 4.463 -0.126 RESID 24 (T): CA 59.771 59.771 60.366 -0.595 RESID 24 (T): CB 70.307 70.307 71.017 -0.710 RESID 24 (T): H 8.542 8.542 8.717 -0.175 RESID 25 (C): HA 4.423 4.423 4.785 -0.362 RESID 25 (C): CA 54.919 54.919 58.836 -3.917 RESID 25 (C): CB 39.336 39.336 27.146 12.190 RESID 25 (C): H 7.102 7.102 8.961 -1.859 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.486 -1.702 RESID 26 (I): CB 39.794 39.794 39.356 0.438 RESID 26 (I): H 8.296 8.296 8.893 -0.597 RESID 27 (P): HA 4.295 4.295 4.421 -0.126 RESID 27 (P): CA 64.106 64.106 63.776 0.330 RESID 27 (P): CB 33.966 33.966 32.388 1.578 RESID 28 (G): CA 46.610 46.610 45.359 1.251 RESID 28 (G): H 7.219 7.219 7.761 -0.542 RESID 29 (N): HA 4.895 4.895 4.990 -0.095 RESID 29 (N): CA 50.211 50.211 51.124 -0.913 RESID 29 (N): CB 39.545 39.545 39.380 0.165 RESID 29 (N): H 7.452 7.452 8.084 -0.632 RESID 30 (P): HA 4.217 4.217 4.354 -0.137 RESID 30 (P): CA 63.046 63.046 64.199 -1.153 RESID 30 (P): CB 34.331 34.331 32.526 1.805 RESID 31 (D): HA 5.630 5.630 4.938 0.692 RESID 31 (D): CA 51.560 51.560 52.690 -1.130 RESID 31 (D): CB 41.579 41.579 44.422 -2.844 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.483 2.619 RESID 32 (G): H 7.902 7.902 8.916 -1.014 RESID 33 (T): HA 4.791 4.791 5.164 -0.373 RESID 33 (T): CA 61.391 61.391 60.140 1.251 RESID 33 (T): CB 71.350 71.350 69.736 1.614 RESID 33 (T): H 8.388 8.388 8.320 0.068 RESID 34 (C): HA 5.026 5.026 4.549 0.477 RESID 34 (C): CA 54.902 54.902 59.724 -4.822 RESID 34 (C): CB 40.910 40.910 25.174 15.736 RESID 34 (C): H 8.342 8.342 8.829 -0.487 RESID 35 (Y): HA 4.627 4.627 4.814 -0.187 RESID 35 (Y): CA 56.073 56.073 56.140 -0.067 RESID 35 (Y): CB 41.999 41.999 41.785 0.214 RESID 35 (Y): H 8.976 8.976 9.168 -0.192 RESID 36 (Y): HA 4.617 4.617 4.677 -0.060 RESID 36 (Y): CA 57.167 57.167 60.178 -3.011 RESID 36 (Y): CB 39.064 39.064 38.860 0.204 RESID 36 (Y): H 8.567 8.567 8.877 -0.310 N HA C CA CB H RESID 4 (A): ----- -0.660 ----- 0.166 -0.256 0.881 RESID 5 (F): ----- 0.043 ----- -3.891 -1.553 ----- RESID 6 (E): ----- -0.977 ----- -0.246 -0.972 -0.370 RESID 7 (G): ----- ----- ----- 0.530 ----- 0.080 RESID 8 (E): ----- -0.227 ----- -0.907 0.523 -0.312 RESID 9 (S): ----- -0.687 ----- 1.291 0.477 -0.371 RESID 10 (C): ----- 0.167 ----- -2.909 17.734 -1.029 RESID 11 (N): ----- -0.121 ----- 0.367 2.126 -0.464 RESID 12 (V): ----- -0.645 ----- 2.719 -0.168 0.310 RESID 13 (E): ----- -0.153 ----- -1.838 -1.128 -0.716 RESID 14 (F): ----- -0.162 ----- -0.056 2.156 0.630 RESID 15 (Y): ----- -0.468 ----- 1.225 0.093 0.946 RESID 16 (P): ----- -0.543 ----- -0.210 -0.898 ----- RESID 17 (C): ----- 0.291 ----- -3.689 12.955 -0.230 RESID 18 (C): ----- 0.140 ----- -5.911 13.680 0.524 RESID 19 (P): ----- 0.220 ----- 1.068 -0.595 ----- RESID 20 (G): ----- ----- ----- 0.935 ----- 0.141 RESID 21 (L): ----- -0.091 ----- -2.540 -1.119 -1.109 RESID 22 (G): ----- ----- ----- 1.139 ----- 0.106 RESID 23 (L): ----- -0.059 ----- -1.401 3.096 -1.145 RESID 24 (T): ----- -0.126 ----- -0.595 -0.710 -0.175 RESID 25 (C): ----- -0.362 ----- -3.917 12.190 -1.859 RESID 26 (I): ----- -0.200 ----- -1.702 0.438 -0.597 RESID 27 (P): ----- -0.126 ----- 0.330 1.578 ----- RESID 28 (G): ----- ----- ----- 1.251 ----- -0.542 RESID 29 (N): ----- -0.095 ----- -0.913 0.165 -0.632 RESID 30 (P): ----- -0.137 ----- -1.153 1.805 ----- RESID 31 (D): ----- 0.692 ----- -1.130 -2.844 0.212 RESID 32 (G): ----- ----- ----- 2.619 ----- -1.014 RESID 33 (T): ----- -0.373 ----- 1.251 1.614 0.068 RESID 34 (C): ----- 0.477 ----- -4.822 15.736 -0.487 RESID 35 (Y): ----- -0.187 ----- -0.067 0.214 -0.192 RESID 36 (Y): ----- -0.060 ----- -3.011 0.204 -0.310 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 39 Average Difference: 0.199 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.363 ppm Count: 34 Average Difference: 0.916 +/- 2.211 ppm DATA CS_STAT_INFO CB RMS: 6.835 ppm Count: 29 Average Difference: -3.179 +/- 6.157 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 29 Average Difference: 0.262 +/- 0.633 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.731 -0.207 RESID 3 (C): CA 53.061 53.061 58.312 -5.251 RESID 3 (C): CB 43.713 43.713 28.169 15.544 RESID 3 (C): H 7.424 7.424 7.437 -0.013 RESID 4 (A): HA 4.245 4.245 4.953 -0.708 RESID 4 (A): CA 50.669 50.669 50.611 0.058 RESID 4 (A): CB 21.598 21.598 21.740 -0.142 RESID 4 (A): H 8.691 8.691 7.904 0.787 RESID 5 (F): HA 4.551 4.551 4.518 0.033 RESID 5 (F): CA 53.409 53.409 57.042 -3.633 RESID 5 (F): CB 39.896 39.896 42.100 -2.204 RESID 6 (E): HA 3.340 3.340 4.224 -0.884 RESID 6 (E): CA 57.472 57.472 57.865 -0.393 RESID 6 (E): CB 29.012 29.012 29.791 -0.779 RESID 6 (E): H 8.221 8.221 7.853 0.368 RESID 7 (G): CA 45.431 45.431 44.962 0.469 RESID 7 (G): H 8.717 8.717 8.664 0.053 RESID 8 (E): HA 4.316 4.316 4.587 -0.271 RESID 8 (E): CA 54.126 54.126 54.744 -0.618 RESID 8 (E): CB 32.851 32.851 32.486 0.365 RESID 8 (E): H 7.304 7.304 7.665 -0.361 RESID 9 (S): HA 4.728 4.728 5.484 -0.756 RESID 9 (S): CA 58.770 58.770 58.208 0.562 RESID 9 (S): CB 64.148 64.148 63.549 0.599 RESID 9 (S): H 8.066 8.066 8.430 -0.364 RESID 10 (C): HA 5.048 5.048 4.831 0.217 RESID 10 (C): CA 52.824 52.824 55.922 -3.099 RESID 10 (C): CB 49.151 49.151 31.458 17.693 RESID 10 (C): H 8.073 8.073 9.154 -1.081 RESID 11 (N): HA 5.064 5.064 5.189 -0.125 RESID 11 (N): CA 52.811 52.811 52.318 0.493 RESID 11 (N): CB 42.653 42.653 40.218 2.435 RESID 11 (N): H 8.092 8.092 8.636 -0.544 RESID 12 (V): HA 3.547 3.547 4.241 -0.694 RESID 12 (V): CA 65.361 65.361 62.118 3.243 RESID 12 (V): CB 31.332 31.332 30.971 0.361 RESID 12 (V): H 8.440 8.440 8.134 0.306 RESID 13 (E): HA 4.191 4.191 4.355 -0.164 RESID 13 (E): CA 56.098 56.098 57.875 -1.777 RESID 13 (E): CB 29.580 29.580 30.879 -1.299 RESID 13 (E): H 7.542 7.542 8.231 -0.689 RESID 14 (F): HA 4.486 4.486 4.653 -0.167 RESID 14 (F): CA 57.897 57.897 57.971 -0.074 RESID 14 (F): CB 41.999 41.999 39.847 2.152 RESID 14 (F): H 7.461 7.461 6.838 0.623 RESID 15 (Y): HA 4.519 4.519 5.001 -0.482 RESID 15 (Y): CA 56.149 56.149 54.924 1.225 RESID 15 (Y): CB 39.039 39.039 38.988 0.051 RESID 15 (Y): H 8.283 8.283 7.340 0.943 RESID 16 (P): HA 4.159 4.159 4.712 -0.553 RESID 16 (P): CA 62.079 62.079 62.307 -0.228 RESID 16 (P): CB 31.985 31.985 32.898 -0.913 RESID 17 (C): HA 4.533 4.533 4.284 0.249 RESID 17 (C): CA 55.788 55.788 59.486 -3.698 RESID 17 (C): CB 40.604 40.604 27.678 12.926 RESID 17 (C): H 8.030 8.030 8.272 -0.242 RESID 18 (C): HA 4.634 4.634 4.592 0.042 RESID 18 (C): CA 52.026 52.026 58.000 -5.974 RESID 18 (C): CB 39.573 39.573 26.065 13.508 RESID 18 (C): H 8.804 8.804 8.389 0.415 RESID 19 (P): HA 4.506 4.506 4.305 0.201 RESID 19 (P): CA 64.318 64.318 63.300 1.018 RESID 19 (P): CB 31.693 31.693 32.307 -0.614 RESID 20 (G): CA 45.927 45.927 44.983 0.944 RESID 20 (G): H 8.797 8.797 8.665 0.132 RESID 21 (L): HA 4.289 4.289 4.359 -0.070 RESID 21 (L): CA 53.036 53.036 55.594 -2.558 RESID 21 (L): CB 41.762 41.762 42.845 -1.083 RESID 21 (L): H 6.553 6.553 7.677 -1.124 RESID 22 (G): CA 45.766 45.766 44.616 1.150 RESID 22 (G): H 7.843 7.843 7.728 0.115 RESID 23 (L): HA 5.104 5.104 5.143 -0.039 RESID 23 (L): CA 52.230 52.230 53.597 -1.367 RESID 23 (L): CB 45.956 45.956 42.830 3.126 RESID 23 (L): H 6.269 6.269 7.396 -1.127 RESID 24 (T): HA 4.337 4.337 4.458 -0.121 RESID 24 (T): CA 59.771 59.771 60.354 -0.583 RESID 24 (T): CB 70.307 70.307 71.018 -0.711 RESID 24 (T): H 8.542 8.542 8.696 -0.154 RESID 25 (C): HA 4.423 4.423 4.783 -0.360 RESID 25 (C): CA 54.919 54.919 58.822 -3.903 RESID 25 (C): CB 39.336 39.336 27.155 12.181 RESID 25 (C): H 7.102 7.102 8.958 -1.856 RESID 26 (I): HA 4.417 4.417 4.615 -0.198 RESID 26 (I): CA 55.784 55.784 57.481 -1.697 RESID 26 (I): CB 39.794 39.794 39.348 0.446 RESID 26 (I): H 8.296 8.296 8.893 -0.597 RESID 27 (P): HA 4.295 4.295 4.418 -0.123 RESID 27 (P): CA 64.106 64.106 63.777 0.329 RESID 27 (P): CB 33.966 33.966 32.386 1.580 RESID 28 (G): CA 46.610 46.610 45.356 1.254 RESID 28 (G): H 7.219 7.219 7.760 -0.541 RESID 29 (N): HA 4.895 4.895 4.991 -0.096 RESID 29 (N): CA 50.211 50.211 51.125 -0.914 RESID 29 (N): CB 39.545 39.545 39.379 0.166 RESID 29 (N): H 7.452 7.452 8.084 -0.632 RESID 30 (P): HA 4.217 4.217 4.355 -0.138 RESID 30 (P): CA 63.046 63.046 64.197 -1.151 RESID 30 (P): CB 34.331 34.331 32.526 1.805 RESID 31 (D): HA 5.630 5.630 4.940 0.690 RESID 31 (D): CA 51.560 51.560 52.692 -1.132 RESID 31 (D): CB 41.579 41.579 44.420 -2.841 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.266 2.836 RESID 32 (G): H 7.902 7.902 8.912 -1.010 RESID 33 (T): HA 4.791 4.791 5.112 -0.321 RESID 33 (T): CA 61.391 61.391 60.348 1.043 RESID 33 (T): CB 71.350 71.350 69.972 1.378 RESID 33 (T): H 8.388 8.388 8.410 -0.022 RESID 34 (C): HA 5.026 5.026 4.540 0.486 RESID 34 (C): CA 54.902 54.902 59.554 -4.652 RESID 34 (C): CB 40.910 40.910 25.165 15.745 RESID 34 (C): H 8.342 8.342 8.810 -0.468 RESID 35 (Y): HA 4.627 4.627 4.776 -0.149 RESID 35 (Y): CA 56.073 56.073 56.110 -0.037 RESID 35 (Y): CB 41.999 41.999 41.781 0.218 RESID 35 (Y): H 8.976 8.976 9.141 -0.165 RESID 36 (Y): HA 4.617 4.617 4.627 -0.010 RESID 36 (Y): CA 57.167 57.167 60.101 -2.934 RESID 36 (Y): CB 39.064 39.064 38.802 0.262 RESID 36 (Y): H 8.567 8.567 8.823 -0.256 N HA C CA CB H RESID 4 (A): ----- -0.708 ----- 0.058 -0.142 0.787 RESID 5 (F): ----- 0.033 ----- -3.633 -2.204 ----- RESID 6 (E): ----- -0.884 ----- -0.393 -0.779 0.368 RESID 7 (G): ----- ----- ----- 0.469 ----- 0.053 RESID 8 (E): ----- -0.271 ----- -0.618 0.365 -0.361 RESID 9 (S): ----- -0.756 ----- 0.562 0.599 -0.364 RESID 10 (C): ----- 0.217 ----- -3.099 17.693 -1.081 RESID 11 (N): ----- -0.125 ----- 0.493 2.435 -0.544 RESID 12 (V): ----- -0.694 ----- 3.243 0.361 0.306 RESID 13 (E): ----- -0.164 ----- -1.777 -1.299 -0.689 RESID 14 (F): ----- -0.167 ----- -0.074 2.152 0.623 RESID 15 (Y): ----- -0.482 ----- 1.225 0.051 0.943 RESID 16 (P): ----- -0.553 ----- -0.228 -0.913 ----- RESID 17 (C): ----- 0.249 ----- -3.698 12.926 -0.242 RESID 18 (C): ----- 0.042 ----- -5.974 13.508 0.415 RESID 19 (P): ----- 0.201 ----- 1.018 -0.614 ----- RESID 20 (G): ----- ----- ----- 0.944 ----- 0.132 RESID 21 (L): ----- -0.070 ----- -2.558 -1.083 -1.124 RESID 22 (G): ----- ----- ----- 1.150 ----- 0.115 RESID 23 (L): ----- -0.039 ----- -1.367 3.126 -1.127 RESID 24 (T): ----- -0.121 ----- -0.583 -0.711 -0.154 RESID 25 (C): ----- -0.360 ----- -3.903 12.181 -1.856 RESID 26 (I): ----- -0.198 ----- -1.697 0.446 -0.597 RESID 27 (P): ----- -0.123 ----- 0.329 1.580 ----- RESID 28 (G): ----- ----- ----- 1.254 ----- -0.541 RESID 29 (N): ----- -0.096 ----- -0.914 0.166 -0.632 RESID 30 (P): ----- -0.138 ----- -1.151 1.805 ----- RESID 31 (D): ----- 0.690 ----- -1.132 -2.841 0.212 RESID 32 (G): ----- ----- ----- 2.836 ----- -1.010 RESID 33 (T): ----- -0.321 ----- 1.043 1.378 -0.022 RESID 34 (C): ----- 0.486 ----- -4.652 15.745 -0.468 RESID 35 (Y): ----- -0.149 ----- -0.037 0.218 -0.165 RESID 36 (Y): ----- -0.010 ----- -2.934 0.262 -0.256 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 39 Average Difference: 0.207 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.369 ppm Count: 34 Average Difference: 0.913 +/- 2.219 ppm DATA CS_STAT_INFO CB RMS: 6.817 ppm Count: 29 Average Difference: -3.171 +/- 6.141 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 29 Average Difference: 0.251 +/- 0.632 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.661 -0.137 RESID 3 (C): CA 53.061 53.061 58.178 -5.117 RESID 3 (C): CB 43.713 43.713 27.835 15.878 RESID 3 (C): H 7.424 7.424 7.353 0.071 RESID 4 (A): HA 4.245 4.245 4.786 -0.541 RESID 4 (A): CA 50.669 50.669 50.596 0.072 RESID 4 (A): CB 21.598 21.598 21.606 -0.008 RESID 4 (A): H 8.691 8.691 7.742 0.949 RESID 5 (F): HA 4.551 4.551 4.494 0.057 RESID 5 (F): CA 53.409 53.409 57.663 -4.255 RESID 5 (F): CB 39.896 39.896 41.645 -1.749 RESID 6 (E): HA 3.340 3.340 4.278 -0.938 RESID 6 (E): CA 57.472 57.472 57.828 -0.356 RESID 6 (E): CB 29.012 29.012 29.961 -0.949 RESID 6 (E): H 8.221 8.221 8.591 -0.370 RESID 7 (G): CA 45.431 45.431 44.894 0.537 RESID 7 (G): H 8.717 8.717 8.635 0.082 RESID 8 (E): HA 4.316 4.316 4.549 -0.233 RESID 8 (E): CA 54.126 54.126 55.054 -0.929 RESID 8 (E): CB 32.851 32.851 31.882 0.969 RESID 8 (E): H 7.304 7.304 7.624 -0.320 RESID 9 (S): HA 4.728 4.728 5.416 -0.688 RESID 9 (S): CA 58.770 58.770 57.307 1.463 RESID 9 (S): CB 64.148 64.148 63.114 1.034 RESID 9 (S): H 8.066 8.066 8.423 -0.357 RESID 10 (C): HA 5.048 5.048 4.855 0.193 RESID 10 (C): CA 52.824 52.824 55.880 -3.056 RESID 10 (C): CB 49.151 49.151 31.584 17.567 RESID 10 (C): H 8.073 8.073 9.145 -1.072 RESID 11 (N): HA 5.064 5.064 5.179 -0.115 RESID 11 (N): CA 52.811 52.811 52.447 0.364 RESID 11 (N): CB 42.653 42.653 40.517 2.136 RESID 11 (N): H 8.092 8.092 8.566 -0.474 RESID 12 (V): HA 3.547 3.547 4.194 -0.647 RESID 12 (V): CA 65.361 65.361 62.634 2.727 RESID 12 (V): CB 31.332 31.332 31.500 -0.168 RESID 12 (V): H 8.440 8.440 8.122 0.318 RESID 13 (E): HA 4.191 4.191 4.324 -0.133 RESID 13 (E): CA 56.098 56.098 57.355 -1.257 RESID 13 (E): CB 29.580 29.580 31.125 -1.546 RESID 13 (E): H 7.542 7.542 8.157 -0.615 RESID 14 (F): HA 4.486 4.486 4.642 -0.156 RESID 14 (F): CA 57.897 57.897 58.004 -0.107 RESID 14 (F): CB 41.999 41.999 39.800 2.199 RESID 14 (F): H 7.461 7.461 6.845 0.616 RESID 15 (Y): HA 4.519 4.519 4.986 -0.467 RESID 15 (Y): CA 56.149 56.149 54.863 1.286 RESID 15 (Y): CB 39.039 39.039 39.051 -0.012 RESID 15 (Y): H 8.283 8.283 7.304 0.979 RESID 16 (P): HA 4.159 4.159 4.702 -0.543 RESID 16 (P): CA 62.079 62.079 62.300 -0.221 RESID 16 (P): CB 31.985 31.985 32.899 -0.914 RESID 17 (C): HA 4.533 4.533 4.254 0.279 RESID 17 (C): CA 55.788 55.788 59.425 -3.637 RESID 17 (C): CB 40.604 40.604 27.689 12.915 RESID 17 (C): H 8.030 8.030 8.264 -0.234 RESID 18 (C): HA 4.634 4.634 4.508 0.126 RESID 18 (C): CA 52.026 52.026 57.880 -5.854 RESID 18 (C): CB 39.573 39.573 26.001 13.572 RESID 18 (C): H 8.804 8.804 8.340 0.464 RESID 19 (P): HA 4.506 4.506 4.290 0.216 RESID 19 (P): CA 64.318 64.318 63.271 1.047 RESID 19 (P): CB 31.693 31.693 32.293 -0.600 RESID 20 (G): CA 45.927 45.927 44.984 0.943 RESID 20 (G): H 8.797 8.797 8.655 0.142 RESID 21 (L): HA 4.289 4.289 4.370 -0.081 RESID 21 (L): CA 53.036 53.036 55.617 -2.581 RESID 21 (L): CB 41.762 41.762 42.858 -1.096 RESID 21 (L): H 6.553 6.553 7.676 -1.123 RESID 22 (G): CA 45.766 45.766 44.634 1.132 RESID 22 (G): H 7.843 7.843 7.745 0.098 RESID 23 (L): HA 5.104 5.104 5.236 -0.132 RESID 23 (L): CA 52.230 52.230 53.581 -1.351 RESID 23 (L): CB 45.956 45.956 42.694 3.262 RESID 23 (L): H 6.269 6.269 7.410 -1.141 RESID 24 (T): HA 4.337 4.337 4.448 -0.111 RESID 24 (T): CA 59.771 59.771 60.873 -1.102 RESID 24 (T): CB 70.307 70.307 71.220 -0.913 RESID 24 (T): H 8.542 8.542 8.721 -0.179 RESID 25 (C): HA 4.423 4.423 4.839 -0.416 RESID 25 (C): CA 54.919 54.919 58.958 -4.039 RESID 25 (C): CB 39.336 39.336 27.320 12.016 RESID 25 (C): H 7.102 7.102 8.914 -1.812 RESID 26 (I): HA 4.417 4.417 4.618 -0.201 RESID 26 (I): CA 55.784 55.784 57.474 -1.690 RESID 26 (I): CB 39.794 39.794 39.344 0.450 RESID 26 (I): H 8.296 8.296 8.902 -0.606 RESID 27 (P): HA 4.295 4.295 4.420 -0.125 RESID 27 (P): CA 64.106 64.106 63.780 0.326 RESID 27 (P): CB 33.966 33.966 32.388 1.578 RESID 28 (G): CA 46.610 46.610 45.239 1.371 RESID 28 (G): H 7.219 7.219 7.750 -0.531 RESID 29 (N): HA 4.895 4.895 4.946 -0.051 RESID 29 (N): CA 50.211 50.211 51.190 -0.979 RESID 29 (N): CB 39.545 39.545 39.545 0.000 RESID 29 (N): H 7.452 7.452 8.140 -0.688 RESID 30 (P): HA 4.217 4.217 4.396 -0.179 RESID 30 (P): CA 63.046 63.046 64.402 -1.356 RESID 30 (P): CB 34.331 34.331 32.557 1.774 RESID 31 (D): HA 5.630 5.630 4.939 0.691 RESID 31 (D): CA 51.560 51.560 52.689 -1.129 RESID 31 (D): CB 41.579 41.579 44.420 -2.841 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.277 2.825 RESID 32 (G): H 7.902 7.902 8.911 -1.009 RESID 33 (T): HA 4.791 4.791 5.137 -0.346 RESID 33 (T): CA 61.391 61.391 60.333 1.058 RESID 33 (T): CB 71.350 71.350 69.980 1.370 RESID 33 (T): H 8.388 8.388 8.413 -0.025 RESID 34 (C): HA 5.026 5.026 4.553 0.473 RESID 34 (C): CA 54.902 54.902 59.573 -4.671 RESID 34 (C): CB 40.910 40.910 25.174 15.736 RESID 34 (C): H 8.342 8.342 8.804 -0.462 RESID 35 (Y): HA 4.627 4.627 4.812 -0.185 RESID 35 (Y): CA 56.073 56.073 56.149 -0.076 RESID 35 (Y): CB 41.999 41.999 41.800 0.200 RESID 35 (Y): H 8.976 8.976 9.170 -0.194 RESID 36 (Y): HA 4.617 4.617 4.680 -0.063 RESID 36 (Y): CA 57.167 57.167 60.158 -2.991 RESID 36 (Y): CB 39.064 39.064 38.862 0.202 RESID 36 (Y): H 8.567 8.567 8.797 -0.230 N HA C CA CB H RESID 4 (A): ----- -0.541 ----- 0.072 -0.008 0.949 RESID 5 (F): ----- 0.057 ----- -4.255 -1.749 ----- RESID 6 (E): ----- -0.938 ----- -0.356 -0.949 -0.370 RESID 7 (G): ----- ----- ----- 0.537 ----- 0.082 RESID 8 (E): ----- -0.233 ----- -0.929 0.969 -0.320 RESID 9 (S): ----- -0.688 ----- 1.463 1.034 -0.357 RESID 10 (C): ----- 0.193 ----- -3.056 17.567 -1.072 RESID 11 (N): ----- -0.115 ----- 0.364 2.136 -0.474 RESID 12 (V): ----- -0.647 ----- 2.727 -0.168 0.318 RESID 13 (E): ----- -0.133 ----- -1.257 -1.546 -0.615 RESID 14 (F): ----- -0.156 ----- -0.107 2.199 0.616 RESID 15 (Y): ----- -0.467 ----- 1.286 -0.012 0.979 RESID 16 (P): ----- -0.543 ----- -0.221 -0.914 ----- RESID 17 (C): ----- 0.279 ----- -3.637 12.915 -0.234 RESID 18 (C): ----- 0.126 ----- -5.854 13.572 0.464 RESID 19 (P): ----- 0.216 ----- 1.047 -0.600 ----- RESID 20 (G): ----- ----- ----- 0.943 ----- 0.142 RESID 21 (L): ----- -0.081 ----- -2.581 -1.096 -1.123 RESID 22 (G): ----- ----- ----- 1.132 ----- 0.098 RESID 23 (L): ----- -0.132 ----- -1.351 3.262 -1.141 RESID 24 (T): ----- -0.111 ----- -1.102 -0.913 -0.179 RESID 25 (C): ----- -0.416 ----- -4.039 12.016 -1.812 RESID 26 (I): ----- -0.201 ----- -1.690 0.450 -0.606 RESID 27 (P): ----- -0.125 ----- 0.326 1.578 ----- RESID 28 (G): ----- ----- ----- 1.371 ----- -0.531 RESID 29 (N): ----- -0.051 ----- -0.979 0.000 -0.688 RESID 30 (P): ----- -0.179 ----- -1.356 1.774 ----- RESID 31 (D): ----- 0.691 ----- -1.129 -2.841 0.212 RESID 32 (G): ----- ----- ----- 2.825 ----- -1.009 RESID 33 (T): ----- -0.346 ----- 1.058 1.370 -0.025 RESID 34 (C): ----- 0.473 ----- -4.671 15.736 -0.462 RESID 35 (Y): ----- -0.185 ----- -0.076 0.200 -0.194 RESID 36 (Y): ----- -0.063 ----- -2.991 0.202 -0.230 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 39 Average Difference: 0.201 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.385 ppm Count: 34 Average Difference: 0.930 +/- 2.230 ppm DATA CS_STAT_INFO CB RMS: 6.826 ppm Count: 29 Average Difference: -3.175 +/- 6.150 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 29 Average Difference: 0.259 +/- 0.632 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.790 -0.266 RESID 3 (C): CA 53.061 53.061 58.190 -5.129 RESID 3 (C): CB 43.713 43.713 28.675 15.037 RESID 3 (C): H 7.424 7.424 7.404 0.020 RESID 4 (A): HA 4.245 4.245 5.025 -0.780 RESID 4 (A): CA 50.669 50.669 50.706 -0.037 RESID 4 (A): CB 21.598 21.598 21.885 -0.287 RESID 4 (A): H 8.691 8.691 8.147 0.544 RESID 5 (F): HA 4.551 4.551 4.523 0.028 RESID 5 (F): CA 53.409 53.409 57.010 -3.601 RESID 5 (F): CB 39.896 39.896 42.135 -2.239 RESID 6 (E): HA 3.340 3.340 4.230 -0.890 RESID 6 (E): CA 57.472 57.472 57.852 -0.380 RESID 6 (E): CB 29.012 29.012 29.785 -0.773 RESID 6 (E): H 8.221 8.221 7.838 0.383 RESID 7 (G): CA 45.431 45.431 44.911 0.520 RESID 7 (G): H 8.717 8.717 8.618 0.099 RESID 8 (E): HA 4.316 4.316 4.551 -0.235 RESID 8 (E): CA 54.126 54.126 55.011 -0.885 RESID 8 (E): CB 32.851 32.851 32.321 0.530 RESID 8 (E): H 7.304 7.304 7.718 -0.414 RESID 9 (S): HA 4.728 4.728 5.482 -0.754 RESID 9 (S): CA 58.770 58.770 58.242 0.528 RESID 9 (S): CB 64.148 64.148 63.622 0.526 RESID 9 (S): H 8.066 8.066 8.441 -0.374 RESID 10 (C): HA 5.048 5.048 4.835 0.213 RESID 10 (C): CA 52.824 52.824 55.921 -3.097 RESID 10 (C): CB 49.151 49.151 31.381 17.770 RESID 10 (C): H 8.073 8.073 9.152 -1.079 RESID 11 (N): HA 5.064 5.064 5.191 -0.127 RESID 11 (N): CA 52.811 52.811 52.315 0.496 RESID 11 (N): CB 42.653 42.653 40.224 2.429 RESID 11 (N): H 8.092 8.092 8.642 -0.550 RESID 12 (V): HA 3.547 3.547 4.243 -0.696 RESID 12 (V): CA 65.361 65.361 62.099 3.261 RESID 12 (V): CB 31.332 31.332 30.967 0.365 RESID 12 (V): H 8.440 8.440 8.133 0.307 RESID 13 (E): HA 4.191 4.191 4.354 -0.163 RESID 13 (E): CA 56.098 56.098 57.873 -1.775 RESID 13 (E): CB 29.580 29.580 30.869 -1.290 RESID 13 (E): H 7.542 7.542 8.234 -0.692 RESID 14 (F): HA 4.486 4.486 4.652 -0.166 RESID 14 (F): CA 57.897 57.897 57.968 -0.071 RESID 14 (F): CB 41.999 41.999 39.826 2.173 RESID 14 (F): H 7.461 7.461 6.842 0.619 RESID 15 (Y): HA 4.519 4.519 5.001 -0.482 RESID 15 (Y): CA 56.149 56.149 54.911 1.238 RESID 15 (Y): CB 39.039 39.039 38.999 0.040 RESID 15 (Y): H 8.283 8.283 7.334 0.949 RESID 16 (P): HA 4.159 4.159 4.715 -0.556 RESID 16 (P): CA 62.079 62.079 62.311 -0.232 RESID 16 (P): CB 31.985 31.985 32.902 -0.917 RESID 17 (C): HA 4.533 4.533 4.286 0.247 RESID 17 (C): CA 55.788 55.788 59.488 -3.700 RESID 17 (C): CB 40.604 40.604 27.679 12.925 RESID 17 (C): H 8.030 8.030 8.277 -0.247 RESID 18 (C): HA 4.634 4.634 4.594 0.040 RESID 18 (C): CA 52.026 52.026 57.994 -5.968 RESID 18 (C): CB 39.573 39.573 26.077 13.496 RESID 18 (C): H 8.804 8.804 8.402 0.402 RESID 19 (P): HA 4.506 4.506 4.305 0.201 RESID 19 (P): CA 64.318 64.318 63.299 1.019 RESID 19 (P): CB 31.693 31.693 32.308 -0.615 RESID 20 (G): CA 45.927 45.927 44.985 0.942 RESID 20 (G): H 8.797 8.797 8.665 0.132 RESID 21 (L): HA 4.289 4.289 4.361 -0.072 RESID 21 (L): CA 53.036 53.036 55.589 -2.553 RESID 21 (L): CB 41.762 41.762 42.849 -1.087 RESID 21 (L): H 6.553 6.553 7.676 -1.123 RESID 22 (G): CA 45.766 45.766 44.614 1.152 RESID 22 (G): H 7.843 7.843 7.730 0.113 RESID 23 (L): HA 5.104 5.104 5.193 -0.089 RESID 23 (L): CA 52.230 52.230 53.562 -1.332 RESID 23 (L): CB 45.956 45.956 42.640 3.316 RESID 23 (L): H 6.269 6.269 7.392 -1.123 RESID 24 (T): HA 4.337 4.337 4.441 -0.104 RESID 24 (T): CA 59.771 59.771 60.860 -1.089 RESID 24 (T): CB 70.307 70.307 71.204 -0.896 RESID 24 (T): H 8.542 8.542 8.695 -0.154 RESID 25 (C): HA 4.423 4.423 4.829 -0.406 RESID 25 (C): CA 54.919 54.919 58.961 -4.042 RESID 25 (C): CB 39.336 39.336 27.311 12.025 RESID 25 (C): H 7.102 7.102 8.912 -1.810 RESID 26 (I): HA 4.417 4.417 4.615 -0.198 RESID 26 (I): CA 55.784 55.784 57.476 -1.692 RESID 26 (I): CB 39.794 39.794 39.349 0.445 RESID 26 (I): H 8.296 8.296 8.895 -0.599 RESID 27 (P): HA 4.295 4.295 4.418 -0.123 RESID 27 (P): CA 64.106 64.106 63.779 0.327 RESID 27 (P): CB 33.966 33.966 32.388 1.579 RESID 28 (G): CA 46.610 46.610 45.356 1.254 RESID 28 (G): H 7.219 7.219 7.759 -0.540 RESID 29 (N): HA 4.895 4.895 4.991 -0.096 RESID 29 (N): CA 50.211 50.211 51.124 -0.913 RESID 29 (N): CB 39.545 39.545 39.377 0.168 RESID 29 (N): H 7.452 7.452 8.084 -0.632 RESID 30 (P): HA 4.217 4.217 4.355 -0.138 RESID 30 (P): CA 63.046 63.046 64.199 -1.153 RESID 30 (P): CB 34.331 34.331 32.525 1.806 RESID 31 (D): HA 5.630 5.630 4.941 0.689 RESID 31 (D): CA 51.560 51.560 52.688 -1.129 RESID 31 (D): CB 41.579 41.579 44.423 -2.844 RESID 31 (D): H 7.854 7.854 7.643 0.211 RESID 32 (G): CA 47.102 47.102 44.484 2.618 RESID 32 (G): H 7.902 7.902 8.915 -1.013 RESID 33 (T): HA 4.791 4.791 5.174 -0.383 RESID 33 (T): CA 61.391 61.391 60.119 1.272 RESID 33 (T): CB 71.350 71.350 69.741 1.609 RESID 33 (T): H 8.388 8.388 8.314 0.074 RESID 34 (C): HA 5.026 5.026 4.537 0.489 RESID 34 (C): CA 54.902 54.902 59.697 -4.795 RESID 34 (C): CB 40.910 40.910 25.154 15.755 RESID 34 (C): H 8.342 8.342 8.803 -0.461 RESID 35 (Y): HA 4.627 4.627 4.775 -0.148 RESID 35 (Y): CA 56.073 56.073 56.111 -0.038 RESID 35 (Y): CB 41.999 41.999 41.771 0.228 RESID 35 (Y): H 8.976 8.976 9.143 -0.167 RESID 36 (Y): HA 4.617 4.617 4.625 -0.008 RESID 36 (Y): CA 57.167 57.167 60.112 -2.945 RESID 36 (Y): CB 39.064 39.064 38.800 0.264 RESID 36 (Y): H 8.567 8.567 8.830 -0.263 N HA C CA CB H RESID 4 (A): ----- -0.780 ----- -0.037 -0.287 0.544 RESID 5 (F): ----- 0.028 ----- -3.601 -2.239 ----- RESID 6 (E): ----- -0.890 ----- -0.380 -0.773 0.383 RESID 7 (G): ----- ----- ----- 0.520 ----- 0.099 RESID 8 (E): ----- -0.235 ----- -0.885 0.530 -0.414 RESID 9 (S): ----- -0.754 ----- 0.528 0.526 -0.374 RESID 10 (C): ----- 0.213 ----- -3.097 17.770 -1.079 RESID 11 (N): ----- -0.127 ----- 0.496 2.429 -0.550 RESID 12 (V): ----- -0.696 ----- 3.261 0.365 0.307 RESID 13 (E): ----- -0.163 ----- -1.775 -1.290 -0.692 RESID 14 (F): ----- -0.166 ----- -0.071 2.173 0.619 RESID 15 (Y): ----- -0.482 ----- 1.238 0.040 0.949 RESID 16 (P): ----- -0.556 ----- -0.232 -0.917 ----- RESID 17 (C): ----- 0.247 ----- -3.700 12.925 -0.247 RESID 18 (C): ----- 0.040 ----- -5.968 13.496 0.402 RESID 19 (P): ----- 0.201 ----- 1.019 -0.615 ----- RESID 20 (G): ----- ----- ----- 0.942 ----- 0.132 RESID 21 (L): ----- -0.072 ----- -2.553 -1.087 -1.123 RESID 22 (G): ----- ----- ----- 1.152 ----- 0.113 RESID 23 (L): ----- -0.089 ----- -1.332 3.316 -1.123 RESID 24 (T): ----- -0.104 ----- -1.089 -0.896 -0.154 RESID 25 (C): ----- -0.406 ----- -4.042 12.025 -1.810 RESID 26 (I): ----- -0.198 ----- -1.692 0.445 -0.599 RESID 27 (P): ----- -0.123 ----- 0.327 1.579 ----- RESID 28 (G): ----- ----- ----- 1.254 ----- -0.540 RESID 29 (N): ----- -0.096 ----- -0.913 0.168 -0.632 RESID 30 (P): ----- -0.138 ----- -1.153 1.806 ----- RESID 31 (D): ----- 0.689 ----- -1.129 -2.844 0.211 RESID 32 (G): ----- ----- ----- 2.618 ----- -1.013 RESID 33 (T): ----- -0.383 ----- 1.272 1.609 0.074 RESID 34 (C): ----- 0.489 ----- -4.795 15.755 -0.461 RESID 35 (Y): ----- -0.148 ----- -0.038 0.228 -0.167 RESID 36 (Y): ----- -0.008 ----- -2.945 0.264 -0.263 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 39 Average Difference: 0.211 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.379 ppm Count: 34 Average Difference: 0.939 +/- 2.219 ppm DATA CS_STAT_INFO CB RMS: 6.781 ppm Count: 29 Average Difference: -3.157 +/- 6.108 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 29 Average Difference: 0.255 +/- 0.619 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.628 -0.104 RESID 3 (C): CA 53.061 53.061 58.140 -5.079 RESID 3 (C): CB 43.713 43.713 28.023 15.690 RESID 3 (C): H 7.424 7.424 7.405 0.019 RESID 4 (A): HA 4.245 4.245 4.889 -0.644 RESID 4 (A): CA 50.669 50.669 50.511 0.157 RESID 4 (A): CB 21.598 21.598 21.848 -0.250 RESID 4 (A): H 8.691 8.691 7.817 0.874 RESID 5 (F): HA 4.551 4.551 4.500 0.051 RESID 5 (F): CA 53.409 53.409 57.333 -3.924 RESID 5 (F): CB 39.896 39.896 41.366 -1.470 RESID 6 (E): HA 3.340 3.340 4.292 -0.952 RESID 6 (E): CA 57.472 57.472 57.750 -0.278 RESID 6 (E): CB 29.012 29.012 29.981 -0.969 RESID 6 (E): H 8.221 8.221 8.585 -0.364 RESID 7 (G): CA 45.431 45.431 44.903 0.528 RESID 7 (G): H 8.717 8.717 8.637 0.080 RESID 8 (E): HA 4.316 4.316 4.538 -0.222 RESID 8 (E): CA 54.126 54.126 55.017 -0.891 RESID 8 (E): CB 32.851 32.851 31.923 0.928 RESID 8 (E): H 7.304 7.304 7.604 -0.300 RESID 9 (S): HA 4.728 4.728 5.414 -0.686 RESID 9 (S): CA 58.770 58.770 57.511 1.259 RESID 9 (S): CB 64.148 64.148 63.408 0.740 RESID 9 (S): H 8.066 8.066 8.457 -0.391 RESID 10 (C): HA 5.048 5.048 4.872 0.176 RESID 10 (C): CA 52.824 52.824 55.907 -3.083 RESID 10 (C): CB 49.151 49.151 31.532 17.619 RESID 10 (C): H 8.073 8.073 9.125 -1.052 RESID 11 (N): HA 5.064 5.064 5.170 -0.106 RESID 11 (N): CA 52.811 52.811 52.500 0.311 RESID 11 (N): CB 42.653 42.653 40.302 2.351 RESID 11 (N): H 8.092 8.092 8.565 -0.473 RESID 12 (V): HA 3.547 3.547 4.234 -0.687 RESID 12 (V): CA 65.361 65.361 62.930 2.431 RESID 12 (V): CB 31.332 31.332 31.477 -0.145 RESID 12 (V): H 8.440 8.440 8.131 0.309 RESID 13 (E): HA 4.191 4.191 4.335 -0.144 RESID 13 (E): CA 56.098 56.098 57.273 -1.175 RESID 13 (E): CB 29.580 29.580 31.264 -1.684 RESID 13 (E): H 7.542 7.542 8.161 -0.619 RESID 14 (F): HA 4.486 4.486 4.647 -0.161 RESID 14 (F): CA 57.897 57.897 57.966 -0.069 RESID 14 (F): CB 41.999 41.999 39.847 2.152 RESID 14 (F): H 7.461 7.461 6.831 0.630 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.917 1.232 RESID 15 (Y): CB 39.039 39.039 38.967 0.072 RESID 15 (Y): H 8.283 8.283 7.336 0.947 RESID 16 (P): HA 4.159 4.159 4.698 -0.539 RESID 16 (P): CA 62.079 62.079 62.288 -0.208 RESID 16 (P): CB 31.985 31.985 32.885 -0.900 RESID 17 (C): HA 4.533 4.533 4.244 0.289 RESID 17 (C): CA 55.788 55.788 59.458 -3.670 RESID 17 (C): CB 40.604 40.604 27.662 12.942 RESID 17 (C): H 8.030 8.030 8.256 -0.226 RESID 18 (C): HA 4.634 4.634 4.496 0.138 RESID 18 (C): CA 52.026 52.026 57.916 -5.891 RESID 18 (C): CB 39.573 39.573 25.912 13.661 RESID 18 (C): H 8.804 8.804 8.306 0.498 RESID 19 (P): HA 4.506 4.506 4.286 0.220 RESID 19 (P): CA 64.318 64.318 63.273 1.045 RESID 19 (P): CB 31.693 31.693 32.286 -0.593 RESID 20 (G): CA 45.927 45.927 44.979 0.948 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.376 -0.087 RESID 21 (L): CA 53.036 53.036 55.600 -2.564 RESID 21 (L): CB 41.762 41.762 42.874 -1.113 RESID 21 (L): H 6.553 6.553 7.670 -1.117 RESID 22 (G): CA 45.766 45.766 44.631 1.135 RESID 22 (G): H 7.843 7.843 7.742 0.101 RESID 23 (L): HA 5.104 5.104 5.229 -0.125 RESID 23 (L): CA 52.230 52.230 53.590 -1.360 RESID 23 (L): CB 45.956 45.956 42.673 3.283 RESID 23 (L): H 6.269 6.269 7.408 -1.139 RESID 24 (T): HA 4.337 4.337 4.447 -0.110 RESID 24 (T): CA 59.771 59.771 60.870 -1.099 RESID 24 (T): CB 70.307 70.307 71.215 -0.908 RESID 24 (T): H 8.542 8.542 8.711 -0.169 RESID 25 (C): HA 4.423 4.423 4.840 -0.417 RESID 25 (C): CA 54.919 54.919 58.961 -4.042 RESID 25 (C): CB 39.336 39.336 27.321 12.015 RESID 25 (C): H 7.102 7.102 8.913 -1.811 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.487 -1.703 RESID 26 (I): CB 39.794 39.794 39.363 0.431 RESID 26 (I): H 8.296 8.296 8.898 -0.602 RESID 27 (P): HA 4.295 4.295 4.420 -0.125 RESID 27 (P): CA 64.106 64.106 63.784 0.322 RESID 27 (P): CB 33.966 33.966 32.389 1.577 RESID 28 (G): CA 46.610 46.610 45.233 1.377 RESID 28 (G): H 7.219 7.219 7.750 -0.531 RESID 29 (N): HA 4.895 4.895 4.946 -0.051 RESID 29 (N): CA 50.211 50.211 51.192 -0.981 RESID 29 (N): CB 39.545 39.545 39.543 0.002 RESID 29 (N): H 7.452 7.452 8.141 -0.689 RESID 30 (P): HA 4.217 4.217 4.415 -0.198 RESID 30 (P): CA 63.046 63.046 64.299 -1.253 RESID 30 (P): CB 34.331 34.331 32.555 1.776 RESID 31 (D): HA 5.630 5.630 5.010 0.620 RESID 31 (D): CA 51.560 51.560 52.755 -1.195 RESID 31 (D): CB 41.579 41.579 44.183 -2.604 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.221 2.881 RESID 32 (G): H 7.902 7.902 8.922 -1.020 RESID 33 (T): HA 4.791 4.791 5.185 -0.394 RESID 33 (T): CA 61.391 61.391 60.114 1.277 RESID 33 (T): CB 71.350 71.350 69.755 1.595 RESID 33 (T): H 8.388 8.388 8.319 0.069 RESID 34 (C): HA 5.026 5.026 4.552 0.474 RESID 34 (C): CA 54.902 54.902 59.724 -4.822 RESID 34 (C): CB 40.910 40.910 25.176 15.734 RESID 34 (C): H 8.342 8.342 8.792 -0.450 RESID 35 (Y): HA 4.627 4.627 4.814 -0.187 RESID 35 (Y): CA 56.073 56.073 56.147 -0.074 RESID 35 (Y): CB 41.999 41.999 41.785 0.214 RESID 35 (Y): H 8.976 8.976 9.166 -0.190 RESID 36 (Y): HA 4.617 4.617 4.676 -0.059 RESID 36 (Y): CA 57.167 57.167 60.167 -3.000 RESID 36 (Y): CB 39.064 39.064 38.858 0.206 RESID 36 (Y): H 8.567 8.567 8.857 -0.290 N HA C CA CB H RESID 4 (A): ----- -0.644 ----- 0.157 -0.250 0.874 RESID 5 (F): ----- 0.051 ----- -3.924 -1.470 ----- RESID 6 (E): ----- -0.952 ----- -0.278 -0.969 -0.364 RESID 7 (G): ----- ----- ----- 0.528 ----- 0.080 RESID 8 (E): ----- -0.222 ----- -0.891 0.928 -0.300 RESID 9 (S): ----- -0.686 ----- 1.259 0.740 -0.391 RESID 10 (C): ----- 0.176 ----- -3.083 17.619 -1.052 RESID 11 (N): ----- -0.106 ----- 0.311 2.351 -0.473 RESID 12 (V): ----- -0.687 ----- 2.431 -0.145 0.309 RESID 13 (E): ----- -0.144 ----- -1.175 -1.684 -0.619 RESID 14 (F): ----- -0.161 ----- -0.069 2.152 0.630 RESID 15 (Y): ----- -0.468 ----- 1.232 0.072 0.947 RESID 16 (P): ----- -0.539 ----- -0.208 -0.900 ----- RESID 17 (C): ----- 0.289 ----- -3.670 12.942 -0.226 RESID 18 (C): ----- 0.138 ----- -5.891 13.661 0.498 RESID 19 (P): ----- 0.220 ----- 1.045 -0.593 ----- RESID 20 (G): ----- ----- ----- 0.948 ----- 0.141 RESID 21 (L): ----- -0.087 ----- -2.564 -1.113 -1.117 RESID 22 (G): ----- ----- ----- 1.135 ----- 0.101 RESID 23 (L): ----- -0.125 ----- -1.360 3.283 -1.139 RESID 24 (T): ----- -0.110 ----- -1.099 -0.908 -0.169 RESID 25 (C): ----- -0.417 ----- -4.042 12.015 -1.811 RESID 26 (I): ----- -0.200 ----- -1.703 0.431 -0.602 RESID 27 (P): ----- -0.125 ----- 0.322 1.577 ----- RESID 28 (G): ----- ----- ----- 1.377 ----- -0.531 RESID 29 (N): ----- -0.051 ----- -0.981 0.002 -0.689 RESID 30 (P): ----- -0.198 ----- -1.253 1.776 ----- RESID 31 (D): ----- 0.620 ----- -1.195 -2.604 0.212 RESID 32 (G): ----- ----- ----- 2.881 ----- -1.020 RESID 33 (T): ----- -0.394 ----- 1.277 1.595 0.069 RESID 34 (C): ----- 0.474 ----- -4.822 15.734 -0.450 RESID 35 (Y): ----- -0.187 ----- -0.074 0.214 -0.190 RESID 36 (Y): ----- -0.059 ----- -3.000 0.206 -0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 39 Average Difference: 0.206 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.369 ppm Count: 34 Average Difference: 0.925 +/- 2.214 ppm DATA CS_STAT_INFO CB RMS: 6.822 ppm Count: 29 Average Difference: -3.185 +/- 6.139 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 29 Average Difference: 0.260 +/- 0.627 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.783 -0.259 RESID 3 (C): CA 53.061 53.061 58.152 -5.091 RESID 3 (C): CB 43.713 43.713 28.748 14.965 RESID 3 (C): H 7.424 7.424 7.428 -0.004 RESID 4 (A): HA 4.245 4.245 5.024 -0.779 RESID 4 (A): CA 50.669 50.669 50.703 -0.034 RESID 4 (A): CB 21.598 21.598 21.899 -0.301 RESID 4 (A): H 8.691 8.691 8.147 0.544 RESID 5 (F): HA 4.551 4.551 4.517 0.034 RESID 5 (F): CA 53.409 53.409 57.052 -3.643 RESID 5 (F): CB 39.896 39.896 42.109 -2.213 RESID 6 (E): HA 3.340 3.340 4.230 -0.890 RESID 6 (E): CA 57.472 57.472 57.875 -0.403 RESID 6 (E): CB 29.012 29.012 29.806 -0.794 RESID 6 (E): H 8.221 8.221 7.893 0.328 RESID 7 (G): CA 45.431 45.431 44.912 0.519 RESID 7 (G): H 8.717 8.717 8.620 0.097 RESID 8 (E): HA 4.316 4.316 4.543 -0.227 RESID 8 (E): CA 54.126 54.126 54.993 -0.867 RESID 8 (E): CB 32.851 32.851 31.987 0.864 RESID 8 (E): H 7.304 7.304 7.667 -0.363 RESID 9 (S): HA 4.728 4.728 5.416 -0.688 RESID 9 (S): CA 58.770 58.770 57.483 1.287 RESID 9 (S): CB 64.148 64.148 63.506 0.642 RESID 9 (S): H 8.066 8.066 8.460 -0.394 RESID 10 (C): HA 5.048 5.048 4.882 0.166 RESID 10 (C): CA 52.824 52.824 55.907 -3.083 RESID 10 (C): CB 49.151 49.151 31.533 17.618 RESID 10 (C): H 8.073 8.073 9.122 -1.049 RESID 11 (N): HA 5.064 5.064 5.190 -0.126 RESID 11 (N): CA 52.811 52.811 52.316 0.494 RESID 11 (N): CB 42.653 42.653 40.226 2.427 RESID 11 (N): H 8.092 8.092 8.633 -0.541 RESID 12 (V): HA 3.547 3.547 4.242 -0.695 RESID 12 (V): CA 65.361 65.361 62.110 3.251 RESID 12 (V): CB 31.332 31.332 30.968 0.364 RESID 12 (V): H 8.440 8.440 8.136 0.304 RESID 13 (E): HA 4.191 4.191 4.355 -0.164 RESID 13 (E): CA 56.098 56.098 57.880 -1.782 RESID 13 (E): CB 29.580 29.580 30.883 -1.303 RESID 13 (E): H 7.542 7.542 8.231 -0.689 RESID 14 (F): HA 4.486 4.486 4.653 -0.167 RESID 14 (F): CA 57.897 57.897 57.973 -0.076 RESID 14 (F): CB 41.999 41.999 39.851 2.148 RESID 14 (F): H 7.461 7.461 6.836 0.625 RESID 15 (Y): HA 4.519 4.519 5.001 -0.482 RESID 15 (Y): CA 56.149 56.149 54.927 1.222 RESID 15 (Y): CB 39.039 39.039 38.971 0.068 RESID 15 (Y): H 8.283 8.283 7.342 0.941 RESID 16 (P): HA 4.159 4.159 4.709 -0.550 RESID 16 (P): CA 62.079 62.079 62.307 -0.228 RESID 16 (P): CB 31.985 31.985 32.895 -0.910 RESID 17 (C): HA 4.533 4.533 4.283 0.250 RESID 17 (C): CA 55.788 55.788 59.488 -3.700 RESID 17 (C): CB 40.604 40.604 27.674 12.930 RESID 17 (C): H 8.030 8.030 8.271 -0.241 RESID 18 (C): HA 4.634 4.634 4.591 0.043 RESID 18 (C): CA 52.026 52.026 58.004 -5.978 RESID 18 (C): CB 39.573 39.573 26.059 13.514 RESID 18 (C): H 8.804 8.804 8.380 0.424 RESID 19 (P): HA 4.506 4.506 4.304 0.202 RESID 19 (P): CA 64.318 64.318 63.301 1.017 RESID 19 (P): CB 31.693 31.693 32.307 -0.614 RESID 20 (G): CA 45.927 45.927 44.983 0.944 RESID 20 (G): H 8.797 8.797 8.664 0.133 RESID 21 (L): HA 4.289 4.289 4.359 -0.070 RESID 21 (L): CA 53.036 53.036 55.595 -2.559 RESID 21 (L): CB 41.762 41.762 42.844 -1.082 RESID 21 (L): H 6.553 6.553 7.674 -1.121 RESID 22 (G): CA 45.766 45.766 44.620 1.146 RESID 22 (G): H 7.843 7.843 7.730 0.113 RESID 23 (L): HA 5.104 5.104 5.245 -0.141 RESID 23 (L): CA 52.230 52.230 53.576 -1.346 RESID 23 (L): CB 45.956 45.956 42.664 3.292 RESID 23 (L): H 6.269 6.269 7.408 -1.139 RESID 24 (T): HA 4.337 4.337 4.435 -0.098 RESID 24 (T): CA 59.771 59.771 60.693 -0.922 RESID 24 (T): CB 70.307 70.307 70.965 -0.658 RESID 24 (T): H 8.542 8.542 8.720 -0.178 RESID 25 (C): HA 4.423 4.423 4.759 -0.336 RESID 25 (C): CA 54.919 54.919 58.973 -4.054 RESID 25 (C): CB 39.336 39.336 27.367 11.969 RESID 25 (C): H 7.102 7.102 8.894 -1.792 RESID 26 (I): HA 4.417 4.417 4.615 -0.198 RESID 26 (I): CA 55.784 55.784 57.481 -1.697 RESID 26 (I): CB 39.794 39.794 39.355 0.439 RESID 26 (I): H 8.296 8.296 8.893 -0.597 RESID 27 (P): HA 4.295 4.295 4.417 -0.122 RESID 27 (P): CA 64.106 64.106 63.786 0.320 RESID 27 (P): CB 33.966 33.966 32.386 1.580 RESID 28 (G): CA 46.610 46.610 45.353 1.257 RESID 28 (G): H 7.219 7.219 7.759 -0.540 RESID 29 (N): HA 4.895 4.895 4.991 -0.096 RESID 29 (N): CA 50.211 50.211 51.124 -0.913 RESID 29 (N): CB 39.545 39.545 39.379 0.166 RESID 29 (N): H 7.452 7.452 8.084 -0.632 RESID 30 (P): HA 4.217 4.217 4.354 -0.137 RESID 30 (P): CA 63.046 63.046 64.200 -1.154 RESID 30 (P): CB 34.331 34.331 32.524 1.807 RESID 31 (D): HA 5.630 5.630 4.940 0.690 RESID 31 (D): CA 51.560 51.560 52.690 -1.129 RESID 31 (D): CB 41.579 41.579 44.424 -2.845 RESID 31 (D): H 7.854 7.854 7.643 0.211 RESID 32 (G): CA 47.102 47.102 44.264 2.838 RESID 32 (G): H 7.902 7.902 8.912 -1.010 RESID 33 (T): HA 4.791 4.791 5.111 -0.320 RESID 33 (T): CA 61.391 61.391 60.355 1.036 RESID 33 (T): CB 71.350 71.350 69.971 1.379 RESID 33 (T): H 8.388 8.388 8.409 -0.021 RESID 34 (C): HA 5.026 5.026 4.543 0.483 RESID 34 (C): CA 54.902 54.902 59.549 -4.647 RESID 34 (C): CB 40.910 40.910 25.168 15.742 RESID 34 (C): H 8.342 8.342 8.814 -0.472 RESID 35 (Y): HA 4.627 4.627 4.776 -0.149 RESID 35 (Y): CA 56.073 56.073 56.110 -0.037 RESID 35 (Y): CB 41.999 41.999 41.787 0.212 RESID 35 (Y): H 8.976 8.976 9.140 -0.164 RESID 36 (Y): HA 4.617 4.617 4.629 -0.012 RESID 36 (Y): CA 57.167 57.167 60.094 -2.927 RESID 36 (Y): CB 39.064 39.064 38.803 0.260 RESID 36 (Y): H 8.567 8.567 8.733 -0.166 N HA C CA CB H RESID 4 (A): ----- -0.779 ----- -0.034 -0.301 0.544 RESID 5 (F): ----- 0.034 ----- -3.643 -2.213 ----- RESID 6 (E): ----- -0.890 ----- -0.403 -0.794 0.328 RESID 7 (G): ----- ----- ----- 0.519 ----- 0.097 RESID 8 (E): ----- -0.227 ----- -0.867 0.864 -0.363 RESID 9 (S): ----- -0.688 ----- 1.287 0.642 -0.394 RESID 10 (C): ----- 0.166 ----- -3.083 17.618 -1.049 RESID 11 (N): ----- -0.126 ----- 0.494 2.427 -0.541 RESID 12 (V): ----- -0.695 ----- 3.251 0.364 0.304 RESID 13 (E): ----- -0.164 ----- -1.782 -1.303 -0.689 RESID 14 (F): ----- -0.167 ----- -0.076 2.148 0.625 RESID 15 (Y): ----- -0.482 ----- 1.222 0.068 0.941 RESID 16 (P): ----- -0.550 ----- -0.228 -0.910 ----- RESID 17 (C): ----- 0.250 ----- -3.700 12.930 -0.241 RESID 18 (C): ----- 0.043 ----- -5.978 13.514 0.424 RESID 19 (P): ----- 0.202 ----- 1.017 -0.614 ----- RESID 20 (G): ----- ----- ----- 0.944 ----- 0.133 RESID 21 (L): ----- -0.070 ----- -2.559 -1.082 -1.121 RESID 22 (G): ----- ----- ----- 1.146 ----- 0.113 RESID 23 (L): ----- -0.141 ----- -1.346 3.292 -1.139 RESID 24 (T): ----- -0.098 ----- -0.922 -0.658 -0.178 RESID 25 (C): ----- -0.336 ----- -4.054 11.969 -1.792 RESID 26 (I): ----- -0.198 ----- -1.697 0.439 -0.597 RESID 27 (P): ----- -0.122 ----- 0.320 1.580 ----- RESID 28 (G): ----- ----- ----- 1.257 ----- -0.540 RESID 29 (N): ----- -0.096 ----- -0.913 0.166 -0.632 RESID 30 (P): ----- -0.137 ----- -1.154 1.807 ----- RESID 31 (D): ----- 0.690 ----- -1.129 -2.845 0.211 RESID 32 (G): ----- ----- ----- 2.838 ----- -1.010 RESID 33 (T): ----- -0.320 ----- 1.036 1.379 -0.021 RESID 34 (C): ----- 0.483 ----- -4.647 15.742 -0.472 RESID 35 (Y): ----- -0.149 ----- -0.037 0.212 -0.164 RESID 36 (Y): ----- -0.012 ----- -2.927 0.260 -0.166 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 39 Average Difference: 0.211 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.380 ppm Count: 34 Average Difference: 0.910 +/- 2.233 ppm DATA CS_STAT_INFO CB RMS: 6.757 ppm Count: 29 Average Difference: -3.161 +/- 6.078 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 29 Average Difference: 0.255 +/- 0.613 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.791 -0.267 RESID 3 (C): CA 53.061 53.061 58.202 -5.141 RESID 3 (C): CB 43.713 43.713 28.670 15.043 RESID 3 (C): H 7.424 7.424 7.398 0.026 RESID 4 (A): HA 4.245 4.245 5.024 -0.779 RESID 4 (A): CA 50.669 50.669 50.709 -0.040 RESID 4 (A): CB 21.598 21.598 21.888 -0.290 RESID 4 (A): H 8.691 8.691 8.145 0.546 RESID 5 (F): HA 4.551 4.551 4.524 0.027 RESID 5 (F): CA 53.409 53.409 57.000 -3.591 RESID 5 (F): CB 39.896 39.896 42.142 -2.246 RESID 6 (E): HA 3.340 3.340 4.224 -0.884 RESID 6 (E): CA 57.472 57.472 57.864 -0.392 RESID 6 (E): CB 29.012 29.012 29.778 -0.766 RESID 6 (E): H 8.221 8.221 7.835 0.386 RESID 7 (G): CA 45.431 45.431 44.904 0.527 RESID 7 (G): H 8.717 8.717 8.619 0.098 RESID 8 (E): HA 4.316 4.316 4.555 -0.239 RESID 8 (E): CA 54.126 54.126 55.074 -0.948 RESID 8 (E): CB 32.851 32.851 31.879 0.972 RESID 8 (E): H 7.304 7.304 7.654 -0.350 RESID 9 (S): HA 4.728 4.728 5.420 -0.692 RESID 9 (S): CA 58.770 58.770 57.239 1.531 RESID 9 (S): CB 64.148 64.148 63.053 1.095 RESID 9 (S): H 8.066 8.066 8.415 -0.349 RESID 10 (C): HA 5.048 5.048 4.858 0.190 RESID 10 (C): CA 52.824 52.824 55.873 -3.049 RESID 10 (C): CB 49.151 49.151 31.618 17.533 RESID 10 (C): H 8.073 8.073 9.152 -1.079 RESID 11 (N): HA 5.064 5.064 5.187 -0.123 RESID 11 (N): CA 52.811 52.811 52.450 0.361 RESID 11 (N): CB 42.653 42.653 40.525 2.128 RESID 11 (N): H 8.092 8.092 8.567 -0.475 RESID 12 (V): HA 3.547 3.547 4.199 -0.652 RESID 12 (V): CA 65.361 65.361 62.644 2.717 RESID 12 (V): CB 31.332 31.332 31.501 -0.169 RESID 12 (V): H 8.440 8.440 8.128 0.312 RESID 13 (E): HA 4.191 4.191 4.327 -0.136 RESID 13 (E): CA 56.098 56.098 57.362 -1.264 RESID 13 (E): CB 29.580 29.580 31.121 -1.541 RESID 13 (E): H 7.542 7.542 8.161 -0.619 RESID 14 (F): HA 4.486 4.486 4.651 -0.165 RESID 14 (F): CA 57.897 57.897 57.969 -0.073 RESID 14 (F): CB 41.999 41.999 39.824 2.175 RESID 14 (F): H 7.461 7.461 6.842 0.619 RESID 15 (Y): HA 4.519 4.519 5.000 -0.481 RESID 15 (Y): CA 56.149 56.149 54.908 1.240 RESID 15 (Y): CB 39.039 39.039 39.006 0.033 RESID 15 (Y): H 8.283 8.283 7.330 0.953 RESID 16 (P): HA 4.159 4.159 4.715 -0.556 RESID 16 (P): CA 62.079 62.079 62.312 -0.233 RESID 16 (P): CB 31.985 31.985 32.902 -0.917 RESID 17 (C): HA 4.533 4.533 4.286 0.247 RESID 17 (C): CA 55.788 55.788 59.487 -3.699 RESID 17 (C): CB 40.604 40.604 27.678 12.926 RESID 17 (C): H 8.030 8.030 8.277 -0.247 RESID 18 (C): HA 4.634 4.634 4.594 0.040 RESID 18 (C): CA 52.026 52.026 57.995 -5.969 RESID 18 (C): CB 39.573 39.573 26.088 13.485 RESID 18 (C): H 8.804 8.804 8.400 0.404 RESID 19 (P): HA 4.506 4.506 4.306 0.200 RESID 19 (P): CA 64.318 64.318 63.296 1.022 RESID 19 (P): CB 31.693 31.693 32.310 -0.617 RESID 20 (G): CA 45.927 45.927 44.985 0.942 RESID 20 (G): H 8.797 8.797 8.666 0.131 RESID 21 (L): HA 4.289 4.289 4.359 -0.070 RESID 21 (L): CA 53.036 53.036 55.603 -2.567 RESID 21 (L): CB 41.762 41.762 42.848 -1.086 RESID 21 (L): H 6.553 6.553 7.677 -1.124 RESID 22 (G): CA 45.766 45.766 44.620 1.146 RESID 22 (G): H 7.843 7.843 7.735 0.108 RESID 23 (L): HA 5.104 5.104 5.202 -0.098 RESID 23 (L): CA 52.230 52.230 53.550 -1.320 RESID 23 (L): CB 45.956 45.956 42.652 3.304 RESID 23 (L): H 6.269 6.269 7.396 -1.127 RESID 24 (T): HA 4.337 4.337 4.442 -0.105 RESID 24 (T): CA 59.771 59.771 60.858 -1.087 RESID 24 (T): CB 70.307 70.307 71.207 -0.900 RESID 24 (T): H 8.542 8.542 8.697 -0.155 RESID 25 (C): HA 4.423 4.423 4.832 -0.409 RESID 25 (C): CA 54.919 54.919 58.956 -4.037 RESID 25 (C): CB 39.336 39.336 27.322 12.014 RESID 25 (C): H 7.102 7.102 8.911 -1.809 RESID 26 (I): HA 4.417 4.417 4.615 -0.198 RESID 26 (I): CA 55.784 55.784 57.482 -1.698 RESID 26 (I): CB 39.794 39.794 39.356 0.438 RESID 26 (I): H 8.296 8.296 8.894 -0.598 RESID 27 (P): HA 4.295 4.295 4.418 -0.123 RESID 27 (P): CA 64.106 64.106 63.782 0.325 RESID 27 (P): CB 33.966 33.966 32.388 1.578 RESID 28 (G): CA 46.610 46.610 45.236 1.374 RESID 28 (G): H 7.219 7.219 7.750 -0.531 RESID 29 (N): HA 4.895 4.895 4.947 -0.052 RESID 29 (N): CA 50.211 50.211 51.192 -0.981 RESID 29 (N): CB 39.545 39.545 39.545 0.000 RESID 29 (N): H 7.452 7.452 8.141 -0.689 RESID 30 (P): HA 4.217 4.217 4.398 -0.181 RESID 30 (P): CA 63.046 63.046 64.398 -1.353 RESID 30 (P): CB 34.331 34.331 32.560 1.771 RESID 31 (D): HA 5.630 5.630 4.941 0.689 RESID 31 (D): CA 51.560 51.560 52.690 -1.130 RESID 31 (D): CB 41.579 41.579 44.425 -2.845 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.493 2.609 RESID 32 (G): H 7.902 7.902 8.906 -1.004 RESID 33 (T): HA 4.791 4.791 5.135 -0.344 RESID 33 (T): CA 61.391 61.391 59.993 1.398 RESID 33 (T): CB 71.350 71.350 69.632 1.718 RESID 33 (T): H 8.388 8.388 8.397 -0.009 RESID 34 (C): HA 5.026 5.026 4.496 0.530 RESID 34 (C): CA 54.902 54.902 59.558 -4.656 RESID 34 (C): CB 40.910 40.910 25.054 15.856 RESID 34 (C): H 8.342 8.342 8.799 -0.457 RESID 35 (Y): HA 4.627 4.627 4.775 -0.148 RESID 35 (Y): CA 56.073 56.073 56.112 -0.039 RESID 35 (Y): CB 41.999 41.999 41.780 0.219 RESID 35 (Y): H 8.976 8.976 9.141 -0.165 RESID 36 (Y): HA 4.617 4.617 4.629 -0.012 RESID 36 (Y): CA 57.167 57.167 60.095 -2.928 RESID 36 (Y): CB 39.064 39.064 38.808 0.256 RESID 36 (Y): H 8.567 8.567 8.733 -0.166 N HA C CA CB H RESID 4 (A): ----- -0.779 ----- -0.040 -0.290 0.546 RESID 5 (F): ----- 0.027 ----- -3.591 -2.246 ----- RESID 6 (E): ----- -0.884 ----- -0.392 -0.766 0.386 RESID 7 (G): ----- ----- ----- 0.527 ----- 0.098 RESID 8 (E): ----- -0.239 ----- -0.948 0.972 -0.350 RESID 9 (S): ----- -0.692 ----- 1.531 1.095 -0.349 RESID 10 (C): ----- 0.190 ----- -3.049 17.533 -1.079 RESID 11 (N): ----- -0.123 ----- 0.361 2.128 -0.475 RESID 12 (V): ----- -0.652 ----- 2.717 -0.169 0.312 RESID 13 (E): ----- -0.136 ----- -1.264 -1.541 -0.619 RESID 14 (F): ----- -0.165 ----- -0.073 2.175 0.619 RESID 15 (Y): ----- -0.481 ----- 1.240 0.033 0.953 RESID 16 (P): ----- -0.556 ----- -0.233 -0.917 ----- RESID 17 (C): ----- 0.247 ----- -3.699 12.926 -0.247 RESID 18 (C): ----- 0.040 ----- -5.969 13.485 0.404 RESID 19 (P): ----- 0.200 ----- 1.022 -0.617 ----- RESID 20 (G): ----- ----- ----- 0.942 ----- 0.131 RESID 21 (L): ----- -0.070 ----- -2.567 -1.086 -1.124 RESID 22 (G): ----- ----- ----- 1.146 ----- 0.108 RESID 23 (L): ----- -0.098 ----- -1.320 3.304 -1.127 RESID 24 (T): ----- -0.105 ----- -1.087 -0.900 -0.155 RESID 25 (C): ----- -0.409 ----- -4.037 12.014 -1.809 RESID 26 (I): ----- -0.198 ----- -1.698 0.438 -0.598 RESID 27 (P): ----- -0.123 ----- 0.325 1.578 ----- RESID 28 (G): ----- ----- ----- 1.374 ----- -0.531 RESID 29 (N): ----- -0.052 ----- -0.981 0.000 -0.689 RESID 30 (P): ----- -0.181 ----- -1.353 1.771 ----- RESID 31 (D): ----- 0.689 ----- -1.130 -2.845 0.212 RESID 32 (G): ----- ----- ----- 2.609 ----- -1.004 RESID 33 (T): ----- -0.344 ----- 1.398 1.718 -0.009 RESID 34 (C): ----- 0.530 ----- -4.656 15.856 -0.457 RESID 35 (Y): ----- -0.148 ----- -0.039 0.219 -0.165 RESID 36 (Y): ----- -0.012 ----- -2.928 0.256 -0.166 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 39 Average Difference: 0.205 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.360 ppm Count: 34 Average Difference: 0.912 +/- 2.209 ppm DATA CS_STAT_INFO CB RMS: 6.770 ppm Count: 29 Average Difference: -3.144 +/- 6.102 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 29 Average Difference: 0.247 +/- 0.616 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.679 -0.155 RESID 3 (C): CA 53.061 53.061 58.017 -4.956 RESID 3 (C): CB 43.713 43.713 28.613 15.100 RESID 3 (C): H 7.424 7.424 7.383 0.041 RESID 4 (A): HA 4.245 4.245 5.004 -0.759 RESID 4 (A): CA 50.669 50.669 50.609 0.060 RESID 4 (A): CB 21.598 21.598 22.114 -0.516 RESID 4 (A): H 8.691 8.691 8.055 0.636 RESID 5 (F): HA 4.551 4.551 4.503 0.048 RESID 5 (F): CA 53.409 53.409 57.302 -3.893 RESID 5 (F): CB 39.896 39.896 41.412 -1.516 RESID 6 (E): HA 3.340 3.340 4.299 -0.959 RESID 6 (E): CA 57.472 57.472 57.757 -0.284 RESID 6 (E): CB 29.012 29.012 29.973 -0.961 RESID 6 (E): H 8.221 8.221 8.590 -0.369 RESID 7 (G): CA 45.431 45.431 44.898 0.533 RESID 7 (G): H 8.717 8.717 8.637 0.080 RESID 8 (E): HA 4.316 4.316 4.561 -0.245 RESID 8 (E): CA 54.126 54.126 55.034 -0.908 RESID 8 (E): CB 32.851 32.851 31.818 1.033 RESID 8 (E): H 7.304 7.304 7.681 -0.377 RESID 9 (S): HA 4.728 4.728 5.504 -0.776 RESID 9 (S): CA 58.770 58.770 57.313 1.457 RESID 9 (S): CB 64.148 64.148 63.121 1.027 RESID 9 (S): H 8.066 8.066 8.426 -0.360 RESID 10 (C): HA 5.048 5.048 4.827 0.221 RESID 10 (C): CA 52.824 52.824 56.034 -3.210 RESID 10 (C): CB 49.151 49.151 31.742 17.409 RESID 10 (C): H 8.073 8.073 9.188 -1.115 RESID 11 (N): HA 5.064 5.064 5.201 -0.137 RESID 11 (N): CA 52.811 52.811 52.288 0.523 RESID 11 (N): CB 42.653 42.653 40.294 2.359 RESID 11 (N): H 8.092 8.092 8.653 -0.561 RESID 12 (V): HA 3.547 3.547 4.233 -0.686 RESID 12 (V): CA 65.361 65.361 62.103 3.258 RESID 12 (V): CB 31.332 31.332 30.942 0.390 RESID 12 (V): H 8.440 8.440 8.222 0.218 RESID 13 (E): HA 4.191 4.191 4.350 -0.159 RESID 13 (E): CA 56.098 56.098 57.860 -1.762 RESID 13 (E): CB 29.580 29.580 30.878 -1.298 RESID 13 (E): H 7.542 7.542 8.224 -0.682 RESID 14 (F): HA 4.486 4.486 4.652 -0.166 RESID 14 (F): CA 57.897 57.897 57.918 -0.021 RESID 14 (F): CB 41.999 41.999 39.829 2.170 RESID 14 (F): H 7.461 7.461 6.833 0.628 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.917 1.232 RESID 15 (Y): CB 39.039 39.039 38.955 0.084 RESID 15 (Y): H 8.283 8.283 7.333 0.950 RESID 16 (P): HA 4.159 4.159 4.710 -0.551 RESID 16 (P): CA 62.079 62.079 62.294 -0.215 RESID 16 (P): CB 31.985 31.985 32.876 -0.891 RESID 17 (C): HA 4.533 4.533 4.244 0.289 RESID 17 (C): CA 55.788 55.788 59.462 -3.674 RESID 17 (C): CB 40.604 40.604 27.660 12.944 RESID 17 (C): H 8.030 8.030 8.261 -0.231 RESID 18 (C): HA 4.634 4.634 4.496 0.138 RESID 18 (C): CA 52.026 52.026 57.915 -5.889 RESID 18 (C): CB 39.573 39.573 25.901 13.672 RESID 18 (C): H 8.804 8.804 8.303 0.501 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.271 1.047 RESID 19 (P): CB 31.693 31.693 32.286 -0.593 RESID 20 (G): CA 45.927 45.927 44.979 0.948 RESID 20 (G): H 8.797 8.797 8.656 0.141 RESID 21 (L): HA 4.289 4.289 4.376 -0.087 RESID 21 (L): CA 53.036 53.036 55.603 -2.567 RESID 21 (L): CB 41.762 41.762 42.875 -1.113 RESID 21 (L): H 6.553 6.553 7.669 -1.116 RESID 22 (G): CA 45.766 45.766 44.634 1.132 RESID 22 (G): H 7.843 7.843 7.742 0.101 RESID 23 (L): HA 5.104 5.104 5.269 -0.165 RESID 23 (L): CA 52.230 52.230 53.609 -1.379 RESID 23 (L): CB 45.956 45.956 42.700 3.256 RESID 23 (L): H 6.269 6.269 7.427 -1.158 RESID 24 (T): HA 4.337 4.337 4.439 -0.102 RESID 24 (T): CA 59.771 59.771 60.712 -0.941 RESID 24 (T): CB 70.307 70.307 70.946 -0.639 RESID 24 (T): H 8.542 8.542 8.738 -0.196 RESID 25 (C): HA 4.423 4.423 4.757 -0.334 RESID 25 (C): CA 54.919 54.919 58.983 -4.064 RESID 25 (C): CB 39.336 39.336 27.356 11.980 RESID 25 (C): H 7.102 7.102 8.899 -1.797 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.472 -1.688 RESID 26 (I): CB 39.794 39.794 39.309 0.485 RESID 26 (I): H 8.296 8.296 8.909 -0.613 RESID 27 (P): HA 4.295 4.295 4.418 -0.123 RESID 27 (P): CA 64.106 64.106 63.780 0.326 RESID 27 (P): CB 33.966 33.966 32.385 1.581 RESID 28 (G): CA 46.610 46.610 45.358 1.252 RESID 28 (G): H 7.219 7.219 7.855 -0.636 RESID 29 (N): HA 4.895 4.895 5.094 -0.199 RESID 29 (N): CA 50.211 50.211 50.594 -0.383 RESID 29 (N): CB 39.545 39.545 39.115 0.430 RESID 29 (N): H 7.452 7.452 7.998 -0.546 RESID 30 (P): HA 4.217 4.217 4.323 -0.106 RESID 30 (P): CA 63.046 63.046 64.103 -1.058 RESID 30 (P): CB 34.331 34.331 32.267 2.064 RESID 31 (D): HA 5.630 5.630 4.975 0.655 RESID 31 (D): CA 51.560 51.560 52.674 -1.114 RESID 31 (D): CB 41.579 41.579 44.446 -2.867 RESID 31 (D): H 7.854 7.854 7.649 0.205 RESID 32 (G): CA 47.102 47.102 44.539 2.563 RESID 32 (G): H 7.902 7.902 8.929 -1.027 RESID 33 (T): HA 4.791 4.791 5.180 -0.389 RESID 33 (T): CA 61.391 61.391 60.110 1.281 RESID 33 (T): CB 71.350 71.350 69.743 1.607 RESID 33 (T): H 8.388 8.388 8.308 0.080 RESID 34 (C): HA 5.026 5.026 4.547 0.479 RESID 34 (C): CA 54.902 54.902 59.726 -4.824 RESID 34 (C): CB 40.910 40.910 25.176 15.734 RESID 34 (C): H 8.342 8.342 8.807 -0.465 RESID 35 (Y): HA 4.627 4.627 4.815 -0.188 RESID 35 (Y): CA 56.073 56.073 56.145 -0.072 RESID 35 (Y): CB 41.999 41.999 41.795 0.204 RESID 35 (Y): H 8.976 8.976 9.162 -0.186 RESID 36 (Y): HA 4.617 4.617 4.679 -0.062 RESID 36 (Y): CA 57.167 57.167 60.165 -2.998 RESID 36 (Y): CB 39.064 39.064 38.865 0.199 RESID 36 (Y): H 8.567 8.567 8.877 -0.310 N HA C CA CB H RESID 4 (A): ----- -0.759 ----- 0.060 -0.516 0.636 RESID 5 (F): ----- 0.048 ----- -3.893 -1.516 ----- RESID 6 (E): ----- -0.959 ----- -0.284 -0.961 -0.369 RESID 7 (G): ----- ----- ----- 0.533 ----- 0.080 RESID 8 (E): ----- -0.245 ----- -0.908 1.033 -0.377 RESID 9 (S): ----- -0.776 ----- 1.457 1.027 -0.360 RESID 10 (C): ----- 0.221 ----- -3.210 17.409 -1.115 RESID 11 (N): ----- -0.137 ----- 0.523 2.359 -0.561 RESID 12 (V): ----- -0.686 ----- 3.258 0.390 0.218 RESID 13 (E): ----- -0.159 ----- -1.762 -1.298 -0.682 RESID 14 (F): ----- -0.166 ----- -0.021 2.170 0.628 RESID 15 (Y): ----- -0.468 ----- 1.232 0.084 0.950 RESID 16 (P): ----- -0.551 ----- -0.215 -0.891 ----- RESID 17 (C): ----- 0.289 ----- -3.674 12.944 -0.231 RESID 18 (C): ----- 0.138 ----- -5.889 13.672 0.501 RESID 19 (P): ----- 0.219 ----- 1.047 -0.593 ----- RESID 20 (G): ----- ----- ----- 0.948 ----- 0.141 RESID 21 (L): ----- -0.087 ----- -2.567 -1.113 -1.116 RESID 22 (G): ----- ----- ----- 1.132 ----- 0.101 RESID 23 (L): ----- -0.165 ----- -1.379 3.256 -1.158 RESID 24 (T): ----- -0.102 ----- -0.941 -0.639 -0.196 RESID 25 (C): ----- -0.334 ----- -4.064 11.980 -1.797 RESID 26 (I): ----- -0.200 ----- -1.688 0.485 -0.613 RESID 27 (P): ----- -0.123 ----- 0.326 1.581 ----- RESID 28 (G): ----- ----- ----- 1.252 ----- -0.636 RESID 29 (N): ----- -0.199 ----- -0.383 0.430 -0.546 RESID 30 (P): ----- -0.106 ----- -1.058 2.064 ----- RESID 31 (D): ----- 0.655 ----- -1.114 -2.867 0.205 RESID 32 (G): ----- ----- ----- 2.563 ----- -1.027 RESID 33 (T): ----- -0.389 ----- 1.281 1.607 0.080 RESID 34 (C): ----- 0.479 ----- -4.824 15.734 -0.465 RESID 35 (Y): ----- -0.188 ----- -0.072 0.204 -0.186 RESID 36 (Y): ----- -0.062 ----- -2.998 0.199 -0.310 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 39 Average Difference: 0.213 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.387 ppm Count: 34 Average Difference: 0.891 +/- 2.248 ppm DATA CS_STAT_INFO CB RMS: 6.762 ppm Count: 29 Average Difference: -3.218 +/- 6.052 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 29 Average Difference: 0.282 +/- 0.615 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.723 -0.199 RESID 3 (C): CA 53.061 53.061 58.332 -5.271 RESID 3 (C): CB 43.713 43.713 28.172 15.541 RESID 3 (C): H 7.424 7.424 7.420 0.004 RESID 4 (A): HA 4.245 4.245 4.952 -0.707 RESID 4 (A): CA 50.669 50.669 50.620 0.049 RESID 4 (A): CB 21.598 21.598 21.713 -0.115 RESID 4 (A): H 8.691 8.691 7.907 0.784 RESID 5 (F): HA 4.551 4.551 4.518 0.033 RESID 5 (F): CA 53.409 53.409 57.033 -3.624 RESID 5 (F): CB 39.896 39.896 42.102 -2.206 RESID 6 (E): HA 3.340 3.340 4.218 -0.878 RESID 6 (E): CA 57.472 57.472 57.855 -0.383 RESID 6 (E): CB 29.012 29.012 29.785 -0.773 RESID 6 (E): H 8.221 8.221 7.824 0.397 RESID 7 (G): CA 45.431 45.431 44.913 0.518 RESID 7 (G): H 8.717 8.717 8.618 0.099 RESID 8 (E): HA 4.316 4.316 4.550 -0.234 RESID 8 (E): CA 54.126 54.126 55.152 -1.026 RESID 8 (E): CB 32.851 32.851 32.183 0.668 RESID 8 (E): H 7.304 7.304 7.650 -0.346 RESID 9 (S): HA 4.728 4.728 5.424 -0.696 RESID 9 (S): CA 58.770 58.770 57.436 1.334 RESID 9 (S): CB 64.148 64.148 63.280 0.868 RESID 9 (S): H 8.066 8.066 8.369 -0.303 RESID 10 (C): HA 5.048 5.048 4.860 0.188 RESID 10 (C): CA 52.824 52.824 55.729 -2.905 RESID 10 (C): CB 49.151 49.151 31.620 17.531 RESID 10 (C): H 8.073 8.073 9.140 -1.067 RESID 11 (N): HA 5.064 5.064 5.186 -0.121 RESID 11 (N): CA 52.811 52.811 52.452 0.359 RESID 11 (N): CB 42.653 42.653 40.518 2.135 RESID 11 (N): H 8.092 8.092 8.562 -0.470 RESID 12 (V): HA 3.547 3.547 4.199 -0.652 RESID 12 (V): CA 65.361 65.361 62.625 2.736 RESID 12 (V): CB 31.332 31.332 31.489 -0.157 RESID 12 (V): H 8.440 8.440 8.130 0.310 RESID 13 (E): HA 4.191 4.191 4.348 -0.157 RESID 13 (E): CA 56.098 56.098 57.941 -1.843 RESID 13 (E): CB 29.580 29.580 30.718 -1.139 RESID 13 (E): H 7.542 7.542 8.259 -0.717 RESID 14 (F): HA 4.486 4.486 4.651 -0.165 RESID 14 (F): CA 57.897 57.897 57.974 -0.077 RESID 14 (F): CB 41.999 41.999 39.839 2.160 RESID 14 (F): H 7.461 7.461 6.839 0.622 RESID 15 (Y): HA 4.519 4.519 4.999 -0.480 RESID 15 (Y): CA 56.149 56.149 54.919 1.230 RESID 15 (Y): CB 39.039 39.039 39.026 0.013 RESID 15 (Y): H 8.283 8.283 7.331 0.952 RESID 16 (P): HA 4.159 4.159 4.711 -0.552 RESID 16 (P): CA 62.079 62.079 62.306 -0.228 RESID 16 (P): CB 31.985 31.985 32.896 -0.911 RESID 17 (C): HA 4.533 4.533 4.283 0.250 RESID 17 (C): CA 55.788 55.788 59.496 -3.708 RESID 17 (C): CB 40.604 40.604 27.673 12.931 RESID 17 (C): H 8.030 8.030 8.272 -0.242 RESID 18 (C): HA 4.634 4.634 4.590 0.044 RESID 18 (C): CA 52.026 52.026 57.997 -5.971 RESID 18 (C): CB 39.573 39.573 26.061 13.512 RESID 18 (C): H 8.804 8.804 8.389 0.415 RESID 19 (P): HA 4.506 4.506 4.306 0.200 RESID 19 (P): CA 64.318 64.318 63.303 1.015 RESID 19 (P): CB 31.693 31.693 32.306 -0.613 RESID 20 (G): CA 45.927 45.927 44.979 0.948 RESID 20 (G): H 8.797 8.797 8.666 0.131 RESID 21 (L): HA 4.289 4.289 4.361 -0.072 RESID 21 (L): CA 53.036 53.036 55.597 -2.562 RESID 21 (L): CB 41.762 41.762 42.855 -1.093 RESID 21 (L): H 6.553 6.553 7.676 -1.123 RESID 22 (G): CA 45.766 45.766 44.621 1.145 RESID 22 (G): H 7.843 7.843 7.733 0.110 RESID 23 (L): HA 5.104 5.104 5.145 -0.041 RESID 23 (L): CA 52.230 52.230 53.595 -1.365 RESID 23 (L): CB 45.956 45.956 42.839 3.118 RESID 23 (L): H 6.269 6.269 7.401 -1.132 RESID 24 (T): HA 4.337 4.337 4.458 -0.121 RESID 24 (T): CA 59.771 59.771 60.355 -0.584 RESID 24 (T): CB 70.307 70.307 71.019 -0.712 RESID 24 (T): H 8.542 8.542 8.695 -0.153 RESID 25 (C): HA 4.423 4.423 4.786 -0.363 RESID 25 (C): CA 54.919 54.919 58.815 -3.896 RESID 25 (C): CB 39.336 39.336 27.158 12.178 RESID 25 (C): H 7.102 7.102 8.957 -1.855 RESID 26 (I): HA 4.417 4.417 4.614 -0.197 RESID 26 (I): CA 55.784 55.784 57.484 -1.700 RESID 26 (I): CB 39.794 39.794 39.355 0.439 RESID 26 (I): H 8.296 8.296 8.892 -0.596 RESID 27 (P): HA 4.295 4.295 4.418 -0.123 RESID 27 (P): CA 64.106 64.106 63.782 0.324 RESID 27 (P): CB 33.966 33.966 32.386 1.580 RESID 28 (G): CA 46.610 46.610 45.356 1.254 RESID 28 (G): H 7.219 7.219 7.761 -0.542 RESID 29 (N): HA 4.895 4.895 4.991 -0.096 RESID 29 (N): CA 50.211 50.211 51.124 -0.913 RESID 29 (N): CB 39.545 39.545 39.382 0.163 RESID 29 (N): H 7.452 7.452 8.083 -0.631 RESID 30 (P): HA 4.217 4.217 4.378 -0.161 RESID 30 (P): CA 63.046 63.046 64.098 -1.052 RESID 30 (P): CB 34.331 34.331 32.562 1.770 RESID 31 (D): HA 5.630 5.630 5.011 0.619 RESID 31 (D): CA 51.560 51.560 52.757 -1.196 RESID 31 (D): CB 41.579 41.579 44.184 -2.605 RESID 31 (D): H 7.854 7.854 7.643 0.211 RESID 32 (G): CA 47.102 47.102 43.986 3.116 RESID 32 (G): H 7.902 7.902 8.937 -1.035 RESID 33 (T): HA 4.791 4.791 5.120 -0.329 RESID 33 (T): CA 61.391 61.391 60.345 1.046 RESID 33 (T): CB 71.350 71.350 69.972 1.378 RESID 33 (T): H 8.388 8.388 8.408 -0.020 RESID 34 (C): HA 5.026 5.026 4.543 0.483 RESID 34 (C): CA 54.902 54.902 59.545 -4.643 RESID 34 (C): CB 40.910 40.910 25.169 15.741 RESID 34 (C): H 8.342 8.342 8.801 -0.459 RESID 35 (Y): HA 4.627 4.627 4.775 -0.148 RESID 35 (Y): CA 56.073 56.073 56.110 -0.037 RESID 35 (Y): CB 41.999 41.999 41.785 0.214 RESID 35 (Y): H 8.976 8.976 9.140 -0.164 RESID 36 (Y): HA 4.617 4.617 4.627 -0.010 RESID 36 (Y): CA 57.167 57.167 60.096 -2.929 RESID 36 (Y): CB 39.064 39.064 38.805 0.259 RESID 36 (Y): H 8.567 8.567 8.819 -0.252 N HA C CA CB H RESID 4 (A): ----- -0.707 ----- 0.049 -0.115 0.784 RESID 5 (F): ----- 0.033 ----- -3.624 -2.206 ----- RESID 6 (E): ----- -0.878 ----- -0.383 -0.773 0.397 RESID 7 (G): ----- ----- ----- 0.518 ----- 0.099 RESID 8 (E): ----- -0.234 ----- -1.026 0.668 -0.346 RESID 9 (S): ----- -0.696 ----- 1.334 0.868 -0.303 RESID 10 (C): ----- 0.188 ----- -2.905 17.531 -1.067 RESID 11 (N): ----- -0.121 ----- 0.359 2.135 -0.470 RESID 12 (V): ----- -0.652 ----- 2.736 -0.157 0.310 RESID 13 (E): ----- -0.157 ----- -1.843 -1.139 -0.717 RESID 14 (F): ----- -0.165 ----- -0.077 2.160 0.622 RESID 15 (Y): ----- -0.480 ----- 1.230 0.013 0.952 RESID 16 (P): ----- -0.552 ----- -0.228 -0.911 ----- RESID 17 (C): ----- 0.250 ----- -3.708 12.931 -0.242 RESID 18 (C): ----- 0.044 ----- -5.971 13.512 0.415 RESID 19 (P): ----- 0.200 ----- 1.015 -0.613 ----- RESID 20 (G): ----- ----- ----- 0.948 ----- 0.131 RESID 21 (L): ----- -0.072 ----- -2.562 -1.093 -1.123 RESID 22 (G): ----- ----- ----- 1.145 ----- 0.110 RESID 23 (L): ----- -0.041 ----- -1.365 3.118 -1.132 RESID 24 (T): ----- -0.121 ----- -0.584 -0.712 -0.153 RESID 25 (C): ----- -0.363 ----- -3.896 12.178 -1.855 RESID 26 (I): ----- -0.197 ----- -1.700 0.439 -0.596 RESID 27 (P): ----- -0.123 ----- 0.324 1.580 ----- RESID 28 (G): ----- ----- ----- 1.254 ----- -0.542 RESID 29 (N): ----- -0.096 ----- -0.913 0.163 -0.631 RESID 30 (P): ----- -0.161 ----- -1.052 1.770 ----- RESID 31 (D): ----- 0.619 ----- -1.196 -2.605 0.211 RESID 32 (G): ----- ----- ----- 3.116 ----- -1.035 RESID 33 (T): ----- -0.329 ----- 1.046 1.378 -0.020 RESID 34 (C): ----- 0.483 ----- -4.643 15.741 -0.459 RESID 35 (Y): ----- -0.148 ----- -0.037 0.214 -0.164 RESID 36 (Y): ----- -0.010 ----- -2.929 0.259 -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 39 Average Difference: 0.208 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.368 ppm Count: 34 Average Difference: 0.907 +/- 2.220 ppm DATA CS_STAT_INFO CB RMS: 6.796 ppm Count: 29 Average Difference: -3.168 +/- 6.118 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 29 Average Difference: 0.244 +/- 0.634 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.739 -0.215 RESID 3 (C): CA 53.061 53.061 58.392 -5.331 RESID 3 (C): CB 43.713 43.713 28.049 15.664 RESID 3 (C): H 7.424 7.424 7.352 0.072 RESID 4 (A): HA 4.245 4.245 4.955 -0.710 RESID 4 (A): CA 50.669 50.669 50.624 0.045 RESID 4 (A): CB 21.598 21.598 21.718 -0.120 RESID 4 (A): H 8.691 8.691 7.900 0.791 RESID 5 (F): HA 4.551 4.551 4.526 0.025 RESID 5 (F): CA 53.409 53.409 57.004 -3.595 RESID 5 (F): CB 39.896 39.896 42.155 -2.259 RESID 6 (E): HA 3.340 3.340 4.232 -0.892 RESID 6 (E): CA 57.472 57.472 57.848 -0.376 RESID 6 (E): CB 29.012 29.012 29.788 -0.776 RESID 6 (E): H 8.221 8.221 7.846 0.375 RESID 7 (G): CA 45.431 45.431 44.911 0.520 RESID 7 (G): H 8.717 8.717 8.620 0.097 RESID 8 (E): HA 4.316 4.316 4.552 -0.236 RESID 8 (E): CA 54.126 54.126 55.026 -0.900 RESID 8 (E): CB 32.851 32.851 31.900 0.951 RESID 8 (E): H 7.304 7.304 7.656 -0.352 RESID 9 (S): HA 4.728 4.728 5.416 -0.688 RESID 9 (S): CA 58.770 58.770 57.411 1.359 RESID 9 (S): CB 64.148 64.148 63.229 0.919 RESID 9 (S): H 8.066 8.066 8.434 -0.368 RESID 10 (C): HA 5.048 5.048 4.867 0.181 RESID 10 (C): CA 52.824 52.824 55.911 -3.087 RESID 10 (C): CB 49.151 49.151 31.590 17.561 RESID 10 (C): H 8.073 8.073 9.152 -1.079 RESID 11 (N): HA 5.064 5.064 5.193 -0.129 RESID 11 (N): CA 52.811 52.811 52.314 0.497 RESID 11 (N): CB 42.653 42.653 40.225 2.428 RESID 11 (N): H 8.092 8.092 8.645 -0.553 RESID 12 (V): HA 3.547 3.547 4.243 -0.696 RESID 12 (V): CA 65.361 65.361 62.099 3.262 RESID 12 (V): CB 31.332 31.332 30.968 0.364 RESID 12 (V): H 8.440 8.440 8.132 0.308 RESID 13 (E): HA 4.191 4.191 4.354 -0.163 RESID 13 (E): CA 56.098 56.098 57.870 -1.772 RESID 13 (E): CB 29.580 29.580 30.873 -1.293 RESID 13 (E): H 7.542 7.542 8.234 -0.692 RESID 14 (F): HA 4.486 4.486 4.647 -0.161 RESID 14 (F): CA 57.897 57.897 57.994 -0.097 RESID 14 (F): CB 41.999 41.999 39.795 2.204 RESID 14 (F): H 7.461 7.461 6.850 0.611 RESID 15 (Y): HA 4.519 4.519 4.997 -0.478 RESID 15 (Y): CA 56.149 56.149 54.880 1.268 RESID 15 (Y): CB 39.039 39.039 39.084 -0.045 RESID 15 (Y): H 8.283 8.283 7.312 0.971 RESID 16 (P): HA 4.159 4.159 4.719 -0.560 RESID 16 (P): CA 62.079 62.079 62.310 -0.231 RESID 16 (P): CB 31.985 31.985 32.908 -0.923 RESID 17 (C): HA 4.533 4.533 4.289 0.244 RESID 17 (C): CA 55.788 55.788 59.482 -3.694 RESID 17 (C): CB 40.604 40.604 27.686 12.918 RESID 17 (C): H 8.030 8.030 8.281 -0.251 RESID 18 (C): HA 4.634 4.634 4.594 0.040 RESID 18 (C): CA 52.026 52.026 57.979 -5.953 RESID 18 (C): CB 39.573 39.573 26.103 13.470 RESID 18 (C): H 8.804 8.804 8.408 0.396 RESID 19 (P): HA 4.506 4.506 4.305 0.201 RESID 19 (P): CA 64.318 64.318 63.295 1.023 RESID 19 (P): CB 31.693 31.693 32.310 -0.617 RESID 20 (G): CA 45.927 45.927 44.986 0.941 RESID 20 (G): H 8.797 8.797 8.665 0.132 RESID 21 (L): HA 4.289 4.289 4.361 -0.072 RESID 21 (L): CA 53.036 53.036 55.582 -2.546 RESID 21 (L): CB 41.762 41.762 42.848 -1.086 RESID 21 (L): H 6.553 6.553 7.679 -1.126 RESID 22 (G): CA 45.766 45.766 44.610 1.156 RESID 22 (G): H 7.843 7.843 7.726 0.117 RESID 23 (L): HA 5.104 5.104 5.190 -0.086 RESID 23 (L): CA 52.230 52.230 53.572 -1.342 RESID 23 (L): CB 45.956 45.956 42.630 3.326 RESID 23 (L): H 6.269 6.269 7.388 -1.119 RESID 24 (T): HA 4.337 4.337 4.441 -0.104 RESID 24 (T): CA 59.771 59.771 60.863 -1.092 RESID 24 (T): CB 70.307 70.307 71.198 -0.891 RESID 24 (T): H 8.542 8.542 8.694 -0.152 RESID 25 (C): HA 4.423 4.423 4.830 -0.407 RESID 25 (C): CA 54.919 54.919 58.963 -4.044 RESID 25 (C): CB 39.336 39.336 27.312 12.024 RESID 25 (C): H 7.102 7.102 8.912 -1.810 RESID 26 (I): HA 4.417 4.417 4.615 -0.198 RESID 26 (I): CA 55.784 55.784 57.479 -1.695 RESID 26 (I): CB 39.794 39.794 39.346 0.448 RESID 26 (I): H 8.296 8.296 8.894 -0.598 RESID 27 (P): HA 4.295 4.295 4.418 -0.123 RESID 27 (P): CA 64.106 64.106 63.779 0.327 RESID 27 (P): CB 33.966 33.966 32.387 1.579 RESID 28 (G): CA 46.610 46.610 45.358 1.252 RESID 28 (G): H 7.219 7.219 7.761 -0.542 RESID 29 (N): HA 4.895 4.895 4.991 -0.096 RESID 29 (N): CA 50.211 50.211 51.124 -0.913 RESID 29 (N): CB 39.545 39.545 39.381 0.164 RESID 29 (N): H 7.452 7.452 8.083 -0.631 RESID 30 (P): HA 4.217 4.217 4.377 -0.160 RESID 30 (P): CA 63.046 63.046 64.099 -1.053 RESID 30 (P): CB 34.331 34.331 32.561 1.770 RESID 31 (D): HA 5.630 5.630 5.012 0.618 RESID 31 (D): CA 51.560 51.560 52.755 -1.195 RESID 31 (D): CB 41.579 41.579 44.185 -2.606 RESID 31 (D): H 7.854 7.854 7.643 0.211 RESID 32 (G): CA 47.102 47.102 44.204 2.898 RESID 32 (G): H 7.902 7.902 8.924 -1.022 RESID 33 (T): HA 4.791 4.791 5.143 -0.352 RESID 33 (T): CA 61.391 61.391 59.992 1.399 RESID 33 (T): CB 71.350 71.350 69.629 1.722 RESID 33 (T): H 8.388 8.388 8.394 -0.006 RESID 34 (C): HA 5.026 5.026 4.494 0.532 RESID 34 (C): CA 54.902 54.902 59.560 -4.658 RESID 34 (C): CB 40.910 40.910 25.052 15.858 RESID 34 (C): H 8.342 8.342 8.791 -0.449 RESID 35 (Y): HA 4.627 4.627 4.775 -0.148 RESID 35 (Y): CA 56.073 56.073 56.116 -0.043 RESID 35 (Y): CB 41.999 41.999 41.765 0.234 RESID 35 (Y): H 8.976 8.976 9.146 -0.170 RESID 36 (Y): HA 4.617 4.617 4.622 -0.005 RESID 36 (Y): CA 57.167 57.167 60.111 -2.944 RESID 36 (Y): CB 39.064 39.064 38.806 0.258 RESID 36 (Y): H 8.567 8.567 8.825 -0.258 N HA C CA CB H RESID 4 (A): ----- -0.710 ----- 0.045 -0.120 0.791 RESID 5 (F): ----- 0.025 ----- -3.595 -2.259 ----- RESID 6 (E): ----- -0.892 ----- -0.376 -0.776 0.375 RESID 7 (G): ----- ----- ----- 0.520 ----- 0.097 RESID 8 (E): ----- -0.236 ----- -0.900 0.951 -0.352 RESID 9 (S): ----- -0.688 ----- 1.359 0.919 -0.368 RESID 10 (C): ----- 0.181 ----- -3.087 17.561 -1.079 RESID 11 (N): ----- -0.129 ----- 0.497 2.428 -0.553 RESID 12 (V): ----- -0.696 ----- 3.262 0.364 0.308 RESID 13 (E): ----- -0.163 ----- -1.772 -1.293 -0.692 RESID 14 (F): ----- -0.161 ----- -0.097 2.204 0.611 RESID 15 (Y): ----- -0.478 ----- 1.268 -0.045 0.971 RESID 16 (P): ----- -0.560 ----- -0.231 -0.923 ----- RESID 17 (C): ----- 0.244 ----- -3.694 12.918 -0.251 RESID 18 (C): ----- 0.040 ----- -5.953 13.470 0.396 RESID 19 (P): ----- 0.201 ----- 1.023 -0.617 ----- RESID 20 (G): ----- ----- ----- 0.941 ----- 0.132 RESID 21 (L): ----- -0.072 ----- -2.546 -1.086 -1.126 RESID 22 (G): ----- ----- ----- 1.156 ----- 0.117 RESID 23 (L): ----- -0.086 ----- -1.342 3.326 -1.119 RESID 24 (T): ----- -0.104 ----- -1.092 -0.891 -0.152 RESID 25 (C): ----- -0.407 ----- -4.044 12.024 -1.810 RESID 26 (I): ----- -0.198 ----- -1.695 0.448 -0.598 RESID 27 (P): ----- -0.123 ----- 0.327 1.579 ----- RESID 28 (G): ----- ----- ----- 1.252 ----- -0.542 RESID 29 (N): ----- -0.096 ----- -0.913 0.164 -0.631 RESID 30 (P): ----- -0.160 ----- -1.053 1.770 ----- RESID 31 (D): ----- 0.618 ----- -1.195 -2.606 0.211 RESID 32 (G): ----- ----- ----- 2.898 ----- -1.022 RESID 33 (T): ----- -0.352 ----- 1.399 1.722 -0.006 RESID 34 (C): ----- 0.532 ----- -4.658 15.858 -0.449 RESID 35 (Y): ----- -0.148 ----- -0.043 0.234 -0.170 RESID 36 (Y): ----- -0.005 ----- -2.944 0.258 -0.258 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 39 Average Difference: 0.207 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.404 ppm Count: 34 Average Difference: 0.900 +/- 2.262 ppm DATA CS_STAT_INFO CB RMS: 6.818 ppm Count: 29 Average Difference: -3.215 +/- 6.119 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 29 Average Difference: 0.245 +/- 0.632 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.524 4.524 4.678 -0.154 RESID 3 (C): CA 53.061 53.061 58.013 -4.952 RESID 3 (C): CB 43.713 43.713 28.629 15.084 RESID 3 (C): H 7.424 7.424 7.379 0.045 RESID 4 (A): HA 4.245 4.245 5.003 -0.758 RESID 4 (A): CA 50.669 50.669 50.611 0.058 RESID 4 (A): CB 21.598 21.598 22.120 -0.522 RESID 4 (A): H 8.691 8.691 8.054 0.637 RESID 5 (F): HA 4.551 4.551 4.501 0.050 RESID 5 (F): CA 53.409 53.409 57.304 -3.896 RESID 5 (F): CB 39.896 39.896 41.411 -1.515 RESID 6 (E): HA 3.340 3.340 4.292 -0.952 RESID 6 (E): CA 57.472 57.472 57.771 -0.299 RESID 6 (E): CB 29.012 29.012 29.968 -0.956 RESID 6 (E): H 8.221 8.221 8.583 -0.362 RESID 7 (G): CA 45.431 45.431 44.901 0.530 RESID 7 (G): H 8.717 8.717 8.636 0.081 RESID 8 (E): HA 4.316 4.316 4.542 -0.226 RESID 8 (E): CA 54.126 54.126 55.037 -0.911 RESID 8 (E): CB 32.851 32.851 31.891 0.960 RESID 8 (E): H 7.304 7.304 7.612 -0.308 RESID 9 (S): HA 4.728 4.728 5.414 -0.686 RESID 9 (S): CA 58.770 58.770 57.473 1.297 RESID 9 (S): CB 64.148 64.148 63.321 0.828 RESID 9 (S): H 8.066 8.066 8.447 -0.381 RESID 10 (C): HA 5.048 5.048 4.866 0.182 RESID 10 (C): CA 52.824 52.824 55.906 -3.082 RESID 10 (C): CB 49.151 49.151 31.564 17.587 RESID 10 (C): H 8.073 8.073 9.132 -1.059 RESID 11 (N): HA 5.064 5.064 5.187 -0.123 RESID 11 (N): CA 52.811 52.811 52.312 0.499 RESID 11 (N): CB 42.653 42.653 40.219 2.434 RESID 11 (N): H 8.092 8.092 8.627 -0.535 RESID 12 (V): HA 3.547 3.547 4.236 -0.689 RESID 12 (V): CA 65.361 65.361 62.101 3.260 RESID 12 (V): CB 31.332 31.332 30.963 0.369 RESID 12 (V): H 8.440 8.440 8.132 0.308 RESID 13 (E): HA 4.191 4.191 4.351 -0.160 RESID 13 (E): CA 56.098 56.098 57.877 -1.779 RESID 13 (E): CB 29.580 29.580 30.880 -1.300 RESID 13 (E): H 7.542 7.542 8.226 -0.684 RESID 14 (F): HA 4.486 4.486 4.648 -0.162 RESID 14 (F): CA 57.897 57.897 57.961 -0.064 RESID 14 (F): CB 41.999 41.999 39.852 2.147 RESID 14 (F): H 7.461 7.461 6.829 0.632 RESID 15 (Y): HA 4.519 4.519 4.987 -0.468 RESID 15 (Y): CA 56.149 56.149 54.920 1.229 RESID 15 (Y): CB 39.039 39.039 38.958 0.081 RESID 15 (Y): H 8.283 8.283 7.336 0.947 RESID 16 (P): HA 4.159 4.159 4.697 -0.538 RESID 16 (P): CA 62.079 62.079 62.288 -0.209 RESID 16 (P): CB 31.985 31.985 32.883 -0.898 RESID 17 (C): HA 4.533 4.533 4.242 0.291 RESID 17 (C): CA 55.788 55.788 59.455 -3.667 RESID 17 (C): CB 40.604 40.604 27.657 12.947 RESID 17 (C): H 8.030 8.030 8.255 -0.225 RESID 18 (C): HA 4.634 4.634 4.496 0.138 RESID 18 (C): CA 52.026 52.026 57.924 -5.898 RESID 18 (C): CB 39.573 39.573 25.899 13.674 RESID 18 (C): H 8.804 8.804 8.303 0.501 RESID 19 (P): HA 4.506 4.506 4.287 0.219 RESID 19 (P): CA 64.318 64.318 63.269 1.049 RESID 19 (P): CB 31.693 31.693 32.286 -0.593 RESID 20 (G): CA 45.927 45.927 44.983 0.945 RESID 20 (G): H 8.797 8.797 8.657 0.140 RESID 21 (L): HA 4.289 4.289 4.376 -0.087 RESID 21 (L): CA 53.036 53.036 55.609 -2.573 RESID 21 (L): CB 41.762 41.762 42.877 -1.115 RESID 21 (L): H 6.553 6.553 7.667 -1.114 RESID 22 (G): CA 45.766 45.766 44.639 1.127 RESID 22 (G): H 7.843 7.843 7.761 0.082 RESID 23 (L): HA 5.104 5.104 5.190 -0.086 RESID 23 (L): CA 52.230 52.230 53.646 -1.416 RESID 23 (L): CB 45.956 45.956 42.867 3.089 RESID 23 (L): H 6.269 6.269 7.432 -1.163 RESID 24 (T): HA 4.337 4.337 4.463 -0.126 RESID 24 (T): CA 59.771 59.771 60.388 -0.617 RESID 24 (T): CB 70.307 70.307 71.028 -0.721 RESID 24 (T): H 8.542 8.542 8.684 -0.142 RESID 25 (C): HA 4.423 4.423 4.787 -0.364 RESID 25 (C): CA 54.919 54.919 58.811 -3.892 RESID 25 (C): CB 39.336 39.336 27.160 12.176 RESID 25 (C): H 7.102 7.102 8.957 -1.855 RESID 26 (I): HA 4.417 4.417 4.617 -0.200 RESID 26 (I): CA 55.784 55.784 57.488 -1.704 RESID 26 (I): CB 39.794 39.794 39.362 0.431 RESID 26 (I): H 8.296 8.296 8.896 -0.600 RESID 27 (P): HA 4.295 4.295 4.421 -0.126 RESID 27 (P): CA 64.106 64.106 63.778 0.329 RESID 27 (P): CB 33.966 33.966 32.390 1.576 RESID 28 (G): CA 46.610 46.610 45.355 1.255 RESID 28 (G): H 7.219 7.219 7.761 -0.542 RESID 29 (N): HA 4.895 4.895 4.990 -0.095 RESID 29 (N): CA 50.211 50.211 51.123 -0.912 RESID 29 (N): CB 39.545 39.545 39.377 0.168 RESID 29 (N): H 7.452 7.452 8.083 -0.631 RESID 30 (P): HA 4.217 4.217 4.377 -0.160 RESID 30 (P): CA 63.046 63.046 64.096 -1.050 RESID 30 (P): CB 34.331 34.331 32.560 1.771 RESID 31 (D): HA 5.630 5.630 5.010 0.620 RESID 31 (D): CA 51.560 51.560 52.751 -1.191 RESID 31 (D): CB 41.579 41.579 44.186 -2.607 RESID 31 (D): H 7.854 7.854 7.642 0.212 RESID 32 (G): CA 47.102 47.102 44.224 2.878 RESID 32 (G): H 7.902 7.902 8.919 -1.017 RESID 33 (T): HA 4.791 4.791 5.172 -0.381 RESID 33 (T): CA 61.391 61.391 60.123 1.268 RESID 33 (T): CB 71.350 71.350 69.745 1.605 RESID 33 (T): H 8.388 8.388 8.314 0.074 RESID 34 (C): HA 5.026 5.026 4.561 0.465 RESID 34 (C): CA 54.902 54.902 59.705 -4.803 RESID 34 (C): CB 40.910 40.910 25.188 15.723 RESID 34 (C): H 8.342 8.342 8.805 -0.463 RESID 35 (Y): HA 4.627 4.627 4.811 -0.184 RESID 35 (Y): CA 56.073 56.073 56.138 -0.065 RESID 35 (Y): CB 41.999 41.999 41.794 0.205 RESID 35 (Y): H 8.976 8.976 9.162 -0.186 RESID 36 (Y): HA 4.617 4.617 4.649 -0.032 RESID 36 (Y): CA 57.167 57.167 60.407 -3.240 RESID 36 (Y): CB 39.064 39.064 38.958 0.106 RESID 36 (Y): H 8.567 8.567 8.971 -0.404 N HA C CA CB H RESID 4 (A): ----- -0.758 ----- 0.058 -0.522 0.637 RESID 5 (F): ----- 0.050 ----- -3.896 -1.515 ----- RESID 6 (E): ----- -0.952 ----- -0.299 -0.956 -0.362 RESID 7 (G): ----- ----- ----- 0.530 ----- 0.081 RESID 8 (E): ----- -0.226 ----- -0.911 0.960 -0.308 RESID 9 (S): ----- -0.686 ----- 1.297 0.828 -0.381 RESID 10 (C): ----- 0.182 ----- -3.082 17.587 -1.059 RESID 11 (N): ----- -0.123 ----- 0.499 2.434 -0.535 RESID 12 (V): ----- -0.689 ----- 3.260 0.369 0.308 RESID 13 (E): ----- -0.160 ----- -1.779 -1.300 -0.684 RESID 14 (F): ----- -0.162 ----- -0.064 2.147 0.632 RESID 15 (Y): ----- -0.468 ----- 1.229 0.081 0.947 RESID 16 (P): ----- -0.538 ----- -0.209 -0.898 ----- RESID 17 (C): ----- 0.291 ----- -3.667 12.947 -0.225 RESID 18 (C): ----- 0.138 ----- -5.898 13.674 0.501 RESID 19 (P): ----- 0.219 ----- 1.049 -0.593 ----- RESID 20 (G): ----- ----- ----- 0.945 ----- 0.140 RESID 21 (L): ----- -0.087 ----- -2.573 -1.115 -1.114 RESID 22 (G): ----- ----- ----- 1.127 ----- 0.082 RESID 23 (L): ----- -0.086 ----- -1.416 3.089 -1.163 RESID 24 (T): ----- -0.126 ----- -0.617 -0.721 -0.142 RESID 25 (C): ----- -0.364 ----- -3.892 12.176 -1.855 RESID 26 (I): ----- -0.200 ----- -1.704 0.431 -0.600 RESID 27 (P): ----- -0.126 ----- 0.329 1.576 ----- RESID 28 (G): ----- ----- ----- 1.255 ----- -0.542 RESID 29 (N): ----- -0.095 ----- -0.912 0.168 -0.631 RESID 30 (P): ----- -0.160 ----- -1.050 1.771 ----- RESID 31 (D): ----- 0.620 ----- -1.191 -2.607 0.212 RESID 32 (G): ----- ----- ----- 2.878 ----- -1.017 RESID 33 (T): ----- -0.381 ----- 1.268 1.605 0.074 RESID 34 (C): ----- 0.465 ----- -4.803 15.723 -0.463 RESID 35 (Y): ----- -0.184 ----- -0.065 0.205 -0.186 RESID 36 (Y): ----- -0.032 ----- -3.240 0.106 -0.404 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 39 Average Difference: 0.208 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.393 ppm Count: 34 Average Difference: 0.897 +/- 2.252 ppm DATA CS_STAT_INFO CB RMS: 6.777 ppm Count: 29 Average Difference: -3.198 +/- 6.081 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 29 Average Difference: 0.276 +/- 0.620 ppm