For BMRB entry 25699: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.493 -0.414 RESID 2 (A): CA 52.826 52.826 51.319 1.507 RESID 2 (A): CB 21.988 21.988 20.665 1.323 RESID 2 (A): H 8.067 8.067 7.936 0.131 RESID 3 (E): HA 4.032 4.032 4.263 -0.231 RESID 3 (E): CB 29.563 29.563 29.801 -0.238 RESID 3 (E): H 8.592 8.592 8.459 0.133 RESID 4 (K): HA 4.130 4.130 4.079 0.051 RESID 4 (K): CA 56.839 56.839 59.320 -2.481 RESID 4 (K): CB 32.806 32.806 32.592 0.214 RESID 4 (K): H 8.205 8.205 7.923 0.282 RESID 5 (V): HA 3.868 3.868 3.773 0.095 RESID 5 (V): CA 62.947 62.947 64.805 -1.858 RESID 5 (V): CB 32.536 32.536 31.213 1.323 RESID 5 (V): H 7.807 7.807 8.215 -0.408 RESID 6 (A): HA 4.078 4.078 4.119 -0.041 RESID 6 (A): CA 53.076 53.076 55.321 -2.245 RESID 6 (A): CB 19.007 19.007 18.534 0.473 RESID 6 (A): H 8.101 8.101 8.359 -0.258 RESID 7 (Q): HA 4.072 4.072 3.992 0.080 RESID 7 (Q): CB 29.413 29.413 28.031 1.382 RESID 7 (Q): H 8.065 8.065 7.883 0.182 RESID 8 (E): HA 4.080 4.080 4.036 0.044 RESID 8 (E): CA 56.439 56.439 58.527 -2.088 RESID 8 (E): CB 29.553 29.553 29.334 0.219 RESID 8 (E): H 8.182 8.182 7.791 0.391 RESID 9 (K): HA 4.007 4.007 4.039 -0.032 RESID 9 (K): CA 57.773 57.773 57.474 0.299 RESID 9 (K): CB 32.979 32.979 33.101 -0.122 RESID 9 (K): H 8.048 8.048 7.479 0.569 RESID 10 (G): CA 45.562 45.562 45.209 0.353 RESID 10 (G): H 8.305 8.305 7.518 0.787 RESID 11 (F): HA 4.084 4.084 4.826 -0.742 RESID 11 (F): CB 39.831 39.831 40.208 -0.377 RESID 11 (F): H 8.761 8.761 8.316 0.445 RESID 12 (L): HA 3.776 3.776 4.081 -0.305 RESID 12 (L): CA 58.112 58.112 57.680 0.432 RESID 12 (L): CB 41.197 41.197 41.258 -0.061 RESID 12 (L): H 8.728 8.728 8.172 0.556 RESID 13 (Y): HA 4.042 4.042 4.112 -0.070 RESID 13 (Y): CA 61.091 61.091 61.062 0.029 RESID 13 (Y): CB 37.856 37.856 37.987 -0.131 RESID 13 (Y): H 8.199 8.199 8.147 0.052 RESID 14 (R): HA 3.774 3.774 3.720 0.054 RESID 14 (R): CA 59.719 59.719 58.038 1.681 RESID 14 (R): H 8.047 8.047 7.602 0.445 RESID 15 (L): HA 3.867 3.867 4.174 -0.307 RESID 15 (L): CA 58.118 58.118 54.492 3.626 RESID 15 (L): CB 42.299 42.299 39.621 2.678 RESID 15 (L): H 8.048 8.048 7.152 0.896 RESID 16 (T): HA 4.079 4.079 4.564 -0.485 RESID 16 (T): CA 61.604 61.604 59.823 1.781 RESID 16 (T): CB 66.014 66.014 71.730 -5.716 RESID 16 (T): H 7.825 7.825 7.955 -0.130 RESID 17 (S): HA 3.925 3.925 4.033 -0.108 RESID 17 (S): CA 61.613 61.613 61.681 -0.068 RESID 17 (S): CB 62.836 62.836 63.171 -0.335 RESID 17 (S): H 7.824 7.824 8.696 -0.872 RESID 18 (R): HA 3.997 3.997 3.728 0.269 RESID 18 (R): CA 58.150 58.150 59.363 -1.213 RESID 18 (R): CB 30.066 30.066 29.540 0.526 RESID 18 (R): H 7.580 7.580 8.569 -0.989 RESID 19 (Y): HA 4.258 4.258 4.189 0.069 RESID 19 (Y): CA 60.497 60.497 61.277 -0.780 RESID 19 (Y): H 7.816 7.816 7.601 0.215 RESID 20 (R): HA 3.718 3.718 3.798 -0.080 RESID 20 (R): CA 58.939 58.939 59.383 -0.444 RESID 20 (R): CB 30.009 30.009 29.971 0.038 RESID 20 (R): H 7.864 7.864 8.119 -0.255 RESID 21 (H): HA 4.346 4.346 4.238 0.108 RESID 21 (H): CA 57.378 57.378 59.061 -1.683 RESID 21 (H): CB 28.660 28.660 29.634 -0.974 RESID 21 (H): H 7.900 7.900 8.058 -0.158 RESID 22 (Y): HA 4.191 4.191 4.194 -0.003 RESID 22 (Y): CA 59.853 59.853 60.239 -0.386 RESID 22 (Y): H 7.680 7.680 7.685 -0.005 RESID 23 (A): HA 3.880 3.880 3.936 -0.056 RESID 23 (A): CA 53.293 53.293 53.967 -0.673 RESID 23 (A): CB 18.596 18.596 17.558 1.038 RESID 23 (A): H 8.030 8.030 7.491 0.539 RESID 24 (A): HA 4.025 4.025 3.966 0.059 RESID 24 (A): CA 52.985 52.985 53.978 -0.994 RESID 24 (A): CB 18.873 18.873 19.265 -0.392 RESID 24 (A): H 7.390 7.390 7.621 -0.231 RESID 25 (F): HA 4.368 4.368 4.293 0.075 RESID 25 (F): CA 58.247 58.247 61.554 -3.307 RESID 25 (F): CB 39.360 39.360 38.930 0.430 RESID 25 (F): H 7.694 7.694 7.687 0.007 RESID 26 (E): HA 4.066 4.066 4.102 -0.036 RESID 26 (E): CA 57.011 57.011 59.072 -2.061 RESID 26 (E): CB 30.081 30.081 29.321 0.760 RESID 26 (E): H 8.068 8.068 8.250 -0.182 RESID 27 (R): HA 4.095 4.095 2.577 1.518 RESID 27 (R): CA 56.260 56.260 53.906 2.354 RESID 27 (R): CB 30.799 30.799 28.944 1.855 RESID 27 (R): H 7.976 7.976 7.298 0.678 RESID 28 (A): HA 4.171 4.171 4.109 0.062 RESID 28 (A): CA 52.581 52.581 54.229 -1.648 RESID 28 (A): CB 19.382 19.382 18.303 1.079 RESID 28 (A): H 8.012 8.012 7.339 0.673 RESID 29 (T): HA 4.112 4.112 4.178 -0.066 RESID 29 (T): CA 61.661 61.661 63.451 -1.790 RESID 29 (T): CB 70.032 70.032 69.194 0.838 RESID 29 (T): H 7.723 7.723 8.396 -0.673 N HA C CA CB H RESID 3 (E): ----- -0.231 ----- ----- -0.238 0.133 RESID 4 (K): ----- 0.051 ----- -2.481 0.214 0.282 RESID 5 (V): ----- 0.095 ----- -1.858 1.323 -0.408 RESID 6 (A): ----- -0.041 ----- -2.245 0.473 -0.258 RESID 7 (Q): ----- 0.080 ----- ----- 1.382 0.182 RESID 8 (E): ----- 0.044 ----- -2.088 0.219 0.391 RESID 9 (K): ----- -0.032 ----- 0.299 -0.122 0.569 RESID 10 (G): ----- ----- ----- 0.353 ----- 0.787 RESID 11 (F): ----- -0.742 ----- ----- -0.377 0.445 RESID 12 (L): ----- -0.305 ----- 0.432 -0.061 0.556 RESID 13 (Y): ----- -0.070 ----- 0.029 -0.131 0.052 RESID 14 (R): ----- 0.054 ----- 1.681 ----- 0.445 RESID 15 (L): ----- -0.307 ----- 3.626 2.678 0.896 RESID 16 (T): ----- -0.485 ----- 1.781 -5.716 -0.130 RESID 17 (S): ----- -0.108 ----- -0.068 -0.335 -0.872 RESID 18 (R): ----- 0.269 ----- -1.213 0.526 -0.989 RESID 19 (Y): ----- 0.069 ----- -0.780 ----- 0.215 RESID 20 (R): ----- -0.080 ----- -0.444 0.038 -0.255 RESID 21 (H): ----- 0.108 ----- -1.683 -0.974 -0.158 RESID 22 (Y): ----- -0.003 ----- -0.386 ----- -0.005 RESID 23 (A): ----- -0.056 ----- -0.673 1.038 0.539 RESID 24 (A): ----- 0.059 ----- -0.994 -0.392 -0.231 RESID 25 (F): ----- 0.075 ----- -3.307 0.430 0.007 RESID 26 (E): ----- -0.036 ----- -2.061 0.760 -0.182 RESID 27 (R): ----- 1.518 ----- 2.354 1.855 0.678 RESID 28 (A): ----- 0.062 ----- -1.648 1.079 0.673 RESID 29 (T): ----- -0.066 ----- -1.790 0.838 -0.673 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 29 Average Difference: 0.013 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.723 ppm Count: 25 Average Difference: 0.466 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 24 Average Difference: -0.243 +/- 1.518 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 28 Average Difference: -0.101 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.637 -0.558 RESID 2 (A): CA 52.826 52.826 51.881 0.945 RESID 2 (A): CB 21.988 21.988 21.562 0.426 RESID 2 (A): H 8.067 8.067 7.853 0.214 RESID 3 (E): HA 4.032 4.032 4.402 -0.370 RESID 3 (E): CB 29.563 29.563 30.293 -0.730 RESID 3 (E): H 8.592 8.592 8.636 -0.044 RESID 4 (K): HA 4.130 4.130 4.526 -0.396 RESID 4 (K): CA 56.839 56.839 56.359 0.480 RESID 4 (K): CB 32.806 32.806 33.020 -0.214 RESID 4 (K): H 8.205 8.205 8.181 0.024 RESID 5 (V): HA 3.868 3.868 4.098 -0.230 RESID 5 (V): CA 62.947 62.947 62.627 0.320 RESID 5 (V): CB 32.536 32.536 32.317 0.219 RESID 5 (V): H 7.807 7.807 7.586 0.221 RESID 6 (A): HA 4.078 4.078 4.346 -0.268 RESID 6 (A): CA 53.076 53.076 54.434 -1.358 RESID 6 (A): CB 19.007 19.007 18.681 0.326 RESID 6 (A): H 8.101 8.101 7.629 0.472 RESID 7 (Q): HA 4.072 4.072 4.129 -0.057 RESID 7 (Q): CB 29.413 29.413 28.883 0.530 RESID 7 (Q): H 8.065 8.065 8.483 -0.418 RESID 8 (E): HA 4.080 4.080 4.185 -0.105 RESID 8 (E): CA 56.439 56.439 56.778 -0.339 RESID 8 (E): CB 29.553 29.553 29.710 -0.157 RESID 8 (E): H 8.182 8.182 7.966 0.216 RESID 9 (K): HA 4.007 4.007 3.949 0.058 RESID 9 (K): CA 57.773 57.773 56.445 1.328 RESID 9 (K): CB 32.979 32.979 30.419 2.560 RESID 9 (K): H 8.048 8.048 8.707 -0.659 RESID 10 (G): CA 45.562 45.562 45.252 0.310 RESID 10 (G): H 8.305 8.305 7.905 0.400 RESID 11 (F): HA 4.084 4.084 4.402 -0.318 RESID 11 (F): CB 39.831 39.831 39.445 0.386 RESID 11 (F): H 8.761 8.761 8.456 0.305 RESID 12 (L): HA 3.776 3.776 3.899 -0.123 RESID 12 (L): CA 58.112 58.112 57.510 0.603 RESID 12 (L): CB 41.197 41.197 41.025 0.172 RESID 12 (L): H 8.728 8.728 7.998 0.730 RESID 13 (Y): HA 4.042 4.042 4.100 -0.058 RESID 13 (Y): CA 61.091 61.091 60.818 0.273 RESID 13 (Y): CB 37.856 37.856 38.575 -0.719 RESID 13 (Y): H 8.199 8.199 7.479 0.720 RESID 14 (R): HA 3.774 3.774 3.690 0.084 RESID 14 (R): CA 59.719 59.719 57.421 2.298 RESID 14 (R): H 8.047 8.047 7.445 0.602 RESID 15 (L): HA 3.867 3.867 4.125 -0.258 RESID 15 (L): CA 58.118 58.118 54.135 3.983 RESID 15 (L): CB 42.299 42.299 39.653 2.646 RESID 15 (L): H 8.048 8.048 6.886 1.162 RESID 16 (T): HA 4.079 4.079 4.608 -0.529 RESID 16 (T): CA 61.604 61.604 59.509 2.095 RESID 16 (T): CB 66.014 66.014 71.131 -5.117 RESID 16 (T): H 7.825 7.825 7.931 -0.106 RESID 17 (S): HA 3.925 3.925 4.184 -0.259 RESID 17 (S): CA 61.613 61.613 60.845 0.768 RESID 17 (S): CB 62.836 62.836 62.763 0.073 RESID 17 (S): H 7.824 7.824 8.690 -0.866 RESID 18 (R): HA 3.997 3.997 3.915 0.082 RESID 18 (R): CA 58.150 58.150 58.267 -0.117 RESID 18 (R): CB 30.066 30.066 29.040 1.026 RESID 18 (R): H 7.580 7.580 8.169 -0.589 RESID 19 (Y): HA 4.258 4.258 4.344 -0.086 RESID 19 (Y): CA 60.497 60.497 61.755 -1.258 RESID 19 (Y): H 7.816 7.816 7.536 0.280 RESID 20 (R): HA 3.718 3.718 3.733 -0.015 RESID 20 (R): CA 58.939 58.939 59.110 -0.171 RESID 20 (R): CB 30.009 30.009 29.777 0.232 RESID 20 (R): H 7.864 7.864 7.694 0.170 RESID 21 (H): HA 4.346 4.346 4.533 -0.187 RESID 21 (H): CA 57.378 57.378 57.905 -0.527 RESID 21 (H): CB 28.660 28.660 30.064 -1.404 RESID 21 (H): H 7.900 7.900 7.557 0.343 RESID 22 (Y): HA 4.191 4.191 4.429 -0.238 RESID 22 (Y): CA 59.853 59.853 59.989 -0.136 RESID 22 (Y): H 7.680 7.680 7.592 0.088 RESID 23 (A): HA 3.880 3.880 4.592 -0.712 RESID 23 (A): CA 53.293 53.293 54.306 -1.014 RESID 23 (A): CB 18.596 18.596 18.176 0.420 RESID 23 (A): H 8.030 8.030 8.575 -0.545 RESID 24 (A): HA 4.025 4.025 4.362 -0.337 RESID 24 (A): CA 52.985 52.985 53.022 -0.037 RESID 24 (A): CB 18.873 18.873 18.527 0.346 RESID 24 (A): H 7.390 7.390 8.137 -0.747 RESID 25 (F): HA 4.368 4.368 4.709 -0.341 RESID 25 (F): CA 58.247 58.247 59.267 -1.020 RESID 25 (F): CB 39.360 39.360 40.965 -1.605 RESID 25 (F): H 7.694 7.694 7.845 -0.151 RESID 26 (E): HA 4.066 4.066 4.181 -0.115 RESID 26 (E): CA 57.011 57.011 59.637 -2.626 RESID 26 (E): CB 30.081 30.081 30.268 -0.187 RESID 26 (E): H 8.068 8.068 8.705 -0.637 RESID 27 (R): HA 4.095 4.095 4.494 -0.399 RESID 27 (R): CA 56.260 56.260 56.116 0.144 RESID 27 (R): CB 30.799 30.799 32.606 -1.807 RESID 27 (R): H 7.976 7.976 7.804 0.172 RESID 28 (A): HA 4.171 4.171 4.276 -0.105 RESID 28 (A): CA 52.581 52.581 53.493 -0.912 RESID 28 (A): CB 19.382 19.382 16.943 2.439 RESID 28 (A): H 8.012 8.012 8.489 -0.477 RESID 29 (T): HA 4.112 4.112 4.056 0.056 RESID 29 (T): CA 61.661 61.661 63.242 -1.581 RESID 29 (T): CB 70.032 70.032 69.128 0.904 RESID 29 (T): H 7.723 7.723 7.899 -0.176 N HA C CA CB H RESID 3 (E): ----- -0.370 ----- ----- -0.730 -0.044 RESID 4 (K): ----- -0.396 ----- 0.480 -0.214 0.024 RESID 5 (V): ----- -0.230 ----- 0.320 0.219 0.221 RESID 6 (A): ----- -0.268 ----- -1.358 0.326 0.472 RESID 7 (Q): ----- -0.057 ----- ----- 0.530 -0.418 RESID 8 (E): ----- -0.105 ----- -0.339 -0.157 0.216 RESID 9 (K): ----- 0.058 ----- 1.328 2.560 -0.659 RESID 10 (G): ----- ----- ----- 0.310 ----- 0.400 RESID 11 (F): ----- -0.318 ----- ----- 0.386 0.305 RESID 12 (L): ----- -0.123 ----- 0.603 0.172 0.730 RESID 13 (Y): ----- -0.058 ----- 0.273 -0.719 0.720 RESID 14 (R): ----- 0.084 ----- 2.298 ----- 0.602 RESID 15 (L): ----- -0.258 ----- 3.983 2.646 1.162 RESID 16 (T): ----- -0.529 ----- 2.095 -5.117 -0.106 RESID 17 (S): ----- -0.259 ----- 0.768 0.073 -0.866 RESID 18 (R): ----- 0.082 ----- -0.117 1.026 -0.589 RESID 19 (Y): ----- -0.086 ----- -1.258 ----- 0.280 RESID 20 (R): ----- -0.015 ----- -0.171 0.232 0.170 RESID 21 (H): ----- -0.187 ----- -0.527 -1.404 0.343 RESID 22 (Y): ----- -0.238 ----- -0.136 ----- 0.088 RESID 23 (A): ----- -0.712 ----- -1.014 0.420 -0.545 RESID 24 (A): ----- -0.337 ----- -0.037 0.346 -0.747 RESID 25 (F): ----- -0.341 ----- -1.020 -1.605 -0.151 RESID 26 (E): ----- -0.115 ----- -2.626 -0.187 -0.637 RESID 27 (R): ----- -0.399 ----- 0.144 -1.807 0.172 RESID 28 (A): ----- -0.105 ----- -0.912 2.439 -0.477 RESID 29 (T): ----- 0.056 ----- -1.581 0.904 -0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 29 Average Difference: 0.170 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.354 ppm Count: 25 Average Difference: -0.098 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 24 Average Difference: -0.032 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 28 Average Difference: -0.025 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.494 -0.415 RESID 2 (A): CA 52.826 52.826 52.333 0.493 RESID 2 (A): CB 21.988 21.988 18.805 3.183 RESID 2 (A): H 8.067 8.067 7.488 0.579 RESID 3 (E): HA 4.032 4.032 4.308 -0.276 RESID 3 (E): CB 29.563 29.563 30.329 -0.766 RESID 3 (E): H 8.592 8.592 8.749 -0.157 RESID 4 (K): HA 4.130 4.130 4.166 -0.036 RESID 4 (K): CA 56.839 56.839 58.925 -2.086 RESID 4 (K): CB 32.806 32.806 32.541 0.265 RESID 4 (K): H 8.205 8.205 8.554 -0.349 RESID 5 (V): HA 3.868 3.868 3.982 -0.114 RESID 5 (V): CA 62.947 62.947 64.584 -1.637 RESID 5 (V): CB 32.536 32.536 31.417 1.119 RESID 5 (V): H 7.807 7.807 8.244 -0.437 RESID 6 (A): HA 4.078 4.078 4.411 -0.333 RESID 6 (A): CA 53.076 53.076 51.441 1.635 RESID 6 (A): CB 19.007 19.007 18.297 0.710 RESID 6 (A): H 8.101 8.101 7.223 0.878 RESID 7 (Q): HA 4.072 4.072 4.311 -0.239 RESID 7 (Q): CB 29.413 29.413 29.241 0.172 RESID 7 (Q): H 8.065 8.065 7.985 0.080 RESID 8 (E): HA 4.080 4.080 4.042 0.038 RESID 8 (E): CA 56.439 56.439 58.438 -1.999 RESID 8 (E): CB 29.553 29.553 29.706 -0.153 RESID 8 (E): H 8.182 8.182 8.057 0.125 RESID 9 (K): HA 4.007 4.007 4.428 -0.421 RESID 9 (K): CA 57.773 57.773 56.324 1.449 RESID 9 (K): CB 32.979 32.979 34.136 -1.157 RESID 9 (K): H 8.048 8.048 7.814 0.234 RESID 10 (G): CA 45.562 45.562 45.387 0.175 RESID 10 (G): H 8.305 8.305 7.531 0.774 RESID 11 (F): HA 4.084 4.084 4.618 -0.534 RESID 11 (F): CB 39.831 39.831 39.788 0.043 RESID 11 (F): H 8.761 8.761 8.312 0.449 RESID 12 (L): HA 3.776 3.776 3.900 -0.124 RESID 12 (L): CA 58.112 58.112 57.652 0.460 RESID 12 (L): CB 41.197 41.197 40.762 0.435 RESID 12 (L): H 8.728 8.728 8.134 0.594 RESID 13 (Y): HA 4.042 4.042 4.007 0.035 RESID 13 (Y): CA 61.091 61.091 60.978 0.113 RESID 13 (Y): CB 37.856 37.856 37.959 -0.103 RESID 13 (Y): H 8.199 8.199 8.266 -0.067 RESID 14 (R): HA 3.774 3.774 3.598 0.176 RESID 14 (R): CA 59.719 59.719 57.575 2.144 RESID 14 (R): H 8.047 8.047 7.470 0.577 RESID 15 (L): HA 3.867 3.867 4.030 -0.163 RESID 15 (L): CA 58.118 58.118 54.767 3.351 RESID 15 (L): CB 42.299 42.299 39.577 2.723 RESID 15 (L): H 8.048 8.048 7.145 0.903 RESID 16 (T): HA 4.079 4.079 4.463 -0.384 RESID 16 (T): CA 61.604 61.604 60.192 1.412 RESID 16 (T): CB 66.014 66.014 71.775 -5.761 RESID 16 (T): H 7.825 7.825 7.946 -0.121 RESID 17 (S): HA 3.925 3.925 4.056 -0.131 RESID 17 (S): CA 61.613 61.613 61.741 -0.128 RESID 17 (S): CB 62.836 62.836 63.172 -0.336 RESID 17 (S): H 7.824 7.824 8.693 -0.869 RESID 18 (R): HA 3.997 3.997 3.910 0.087 RESID 18 (R): CA 58.150 58.150 59.200 -1.050 RESID 18 (R): CB 30.066 30.066 29.578 0.488 RESID 18 (R): H 7.580 7.580 8.535 -0.955 RESID 19 (Y): HA 4.258 4.258 4.392 -0.134 RESID 19 (Y): CA 60.497 60.497 61.546 -1.049 RESID 19 (Y): H 7.816 7.816 7.571 0.245 RESID 20 (R): HA 3.718 3.718 3.849 -0.131 RESID 20 (R): CA 58.939 58.939 59.550 -0.611 RESID 20 (R): CB 30.009 30.009 29.911 0.098 RESID 20 (R): H 7.864 7.864 7.874 -0.010 RESID 21 (H): HA 4.346 4.346 4.408 -0.062 RESID 21 (H): CA 57.378 57.378 58.965 -1.587 RESID 21 (H): CB 28.660 28.660 29.637 -0.977 RESID 21 (H): H 7.900 7.900 7.842 0.058 RESID 22 (Y): HA 4.191 4.191 4.455 -0.264 RESID 22 (Y): CA 59.853 59.853 59.837 0.016 RESID 22 (Y): H 7.680 7.680 7.433 0.247 RESID 23 (A): HA 3.880 3.880 4.508 -0.628 RESID 23 (A): CA 53.293 53.293 54.189 -0.896 RESID 23 (A): CB 18.596 18.596 18.097 0.499 RESID 23 (A): H 8.030 8.030 8.149 -0.119 RESID 24 (A): HA 4.025 4.025 4.423 -0.398 RESID 24 (A): CA 52.985 52.985 53.592 -0.607 RESID 24 (A): CB 18.873 18.873 18.685 0.188 RESID 24 (A): H 7.390 7.390 8.038 -0.648 RESID 25 (F): HA 4.368 4.368 4.695 -0.327 RESID 25 (F): CA 58.247 58.247 59.244 -0.997 RESID 25 (F): CB 39.360 39.360 40.949 -1.589 RESID 25 (F): H 7.694 7.694 7.827 -0.133 RESID 26 (E): HA 4.066 4.066 4.088 -0.022 RESID 26 (E): CA 57.011 57.011 59.507 -2.495 RESID 26 (E): CB 30.081 30.081 30.016 0.065 RESID 26 (E): H 8.068 8.068 8.643 -0.575 RESID 27 (R): HA 4.095 4.095 4.446 -0.351 RESID 27 (R): CA 56.260 56.260 56.075 0.185 RESID 27 (R): CB 30.799 30.799 32.590 -1.791 RESID 27 (R): H 7.976 7.976 7.737 0.239 RESID 28 (A): HA 4.171 4.171 4.277 -0.106 RESID 28 (A): CA 52.581 52.581 53.524 -0.943 RESID 28 (A): CB 19.382 19.382 16.923 2.459 RESID 28 (A): H 8.012 8.012 8.481 -0.469 RESID 29 (T): HA 4.112 4.112 4.104 0.008 RESID 29 (T): CA 61.661 61.661 62.848 -1.187 RESID 29 (T): CB 70.032 70.032 68.945 1.087 RESID 29 (T): H 7.723 7.723 7.877 -0.154 N HA C CA CB H RESID 3 (E): ----- -0.276 ----- ----- -0.766 -0.157 RESID 4 (K): ----- -0.036 ----- -2.086 0.265 -0.349 RESID 5 (V): ----- -0.114 ----- -1.637 1.119 -0.437 RESID 6 (A): ----- -0.333 ----- 1.635 0.710 0.878 RESID 7 (Q): ----- -0.239 ----- ----- 0.172 0.080 RESID 8 (E): ----- 0.038 ----- -1.999 -0.153 0.125 RESID 9 (K): ----- -0.421 ----- 1.449 -1.157 0.234 RESID 10 (G): ----- ----- ----- 0.175 ----- 0.774 RESID 11 (F): ----- -0.534 ----- ----- 0.043 0.449 RESID 12 (L): ----- -0.124 ----- 0.460 0.435 0.594 RESID 13 (Y): ----- 0.035 ----- 0.113 -0.103 -0.067 RESID 14 (R): ----- 0.176 ----- 2.144 ----- 0.577 RESID 15 (L): ----- -0.163 ----- 3.351 2.723 0.903 RESID 16 (T): ----- -0.384 ----- 1.412 -5.761 -0.121 RESID 17 (S): ----- -0.131 ----- -0.128 -0.336 -0.869 RESID 18 (R): ----- 0.087 ----- -1.050 0.488 -0.955 RESID 19 (Y): ----- -0.134 ----- -1.049 ----- 0.245 RESID 20 (R): ----- -0.131 ----- -0.611 0.098 -0.010 RESID 21 (H): ----- -0.062 ----- -1.587 -0.977 0.058 RESID 22 (Y): ----- -0.264 ----- 0.016 ----- 0.247 RESID 23 (A): ----- -0.628 ----- -0.896 0.499 -0.119 RESID 24 (A): ----- -0.398 ----- -0.607 0.188 -0.648 RESID 25 (F): ----- -0.327 ----- -0.997 -1.589 -0.133 RESID 26 (E): ----- -0.022 ----- -2.495 0.065 -0.575 RESID 27 (R): ----- -0.351 ----- 0.185 -1.791 0.239 RESID 28 (A): ----- -0.106 ----- -0.943 2.459 -0.469 RESID 29 (T): ----- 0.008 ----- -1.187 1.087 -0.154 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 29 Average Difference: 0.182 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.413 ppm Count: 25 Average Difference: 0.234 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 24 Average Difference: -0.037 +/- 1.735 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 28 Average Difference: -0.033 +/- 0.498 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.504 -0.425 RESID 2 (A): CA 52.826 52.826 51.397 1.429 RESID 2 (A): CB 21.988 21.988 18.840 3.148 RESID 2 (A): H 8.067 8.067 7.357 0.710 RESID 3 (E): HA 4.032 4.032 4.310 -0.278 RESID 3 (E): CB 29.563 29.563 29.035 0.528 RESID 3 (E): H 8.592 8.592 8.771 -0.179 RESID 4 (K): HA 4.130 4.130 3.990 0.140 RESID 4 (K): CA 56.839 56.839 57.367 -0.528 RESID 4 (K): CB 32.806 32.806 31.273 1.533 RESID 4 (K): H 8.205 8.205 8.415 -0.210 RESID 5 (V): HA 3.868 3.868 4.078 -0.210 RESID 5 (V): CA 62.947 62.947 63.561 -0.614 RESID 5 (V): CB 32.536 32.536 33.117 -0.581 RESID 5 (V): H 7.807 7.807 7.793 0.014 RESID 6 (A): HA 4.078 4.078 4.242 -0.164 RESID 6 (A): CA 53.076 53.076 54.849 -1.774 RESID 6 (A): CB 19.007 19.007 18.601 0.406 RESID 6 (A): H 8.101 8.101 7.870 0.231 RESID 7 (Q): HA 4.072 4.072 4.095 -0.023 RESID 7 (Q): CB 29.413 29.413 28.731 0.682 RESID 7 (Q): H 8.065 8.065 8.371 -0.306 RESID 8 (E): HA 4.080 4.080 4.131 -0.051 RESID 8 (E): CA 56.439 56.439 57.060 -0.621 RESID 8 (E): CB 29.553 29.553 29.542 0.011 RESID 8 (E): H 8.182 8.182 8.002 0.180 RESID 9 (K): HA 4.007 4.007 3.915 0.092 RESID 9 (K): CA 57.773 57.773 56.593 1.180 RESID 9 (K): CB 32.979 32.979 30.659 2.320 RESID 9 (K): H 8.048 8.048 8.721 -0.673 RESID 10 (G): CA 45.562 45.562 45.320 0.242 RESID 10 (G): H 8.305 8.305 7.546 0.759 RESID 11 (F): HA 4.084 4.084 4.711 -0.627 RESID 11 (F): CB 39.831 39.831 39.842 -0.010 RESID 11 (F): H 8.761 8.761 8.393 0.368 RESID 12 (L): HA 3.776 3.776 4.013 -0.237 RESID 12 (L): CA 58.112 58.112 57.545 0.567 RESID 12 (L): CB 41.197 41.197 40.949 0.248 RESID 12 (L): H 8.728 8.728 8.208 0.520 RESID 13 (Y): HA 4.042 4.042 4.008 0.034 RESID 13 (Y): CA 61.091 61.091 61.169 -0.078 RESID 13 (Y): CB 37.856 37.856 38.260 -0.404 RESID 13 (Y): H 8.199 8.199 7.808 0.391 RESID 14 (R): HA 3.774 3.774 3.632 0.142 RESID 14 (R): CA 59.719 59.719 57.540 2.179 RESID 14 (R): H 8.047 8.047 7.412 0.635 RESID 15 (L): HA 3.867 3.867 4.056 -0.189 RESID 15 (L): CA 58.118 58.118 54.721 3.397 RESID 15 (L): CB 42.299 42.299 39.557 2.742 RESID 15 (L): H 8.048 8.048 7.263 0.785 RESID 16 (T): HA 4.079 4.079 4.501 -0.422 RESID 16 (T): CA 61.604 61.604 60.286 1.318 RESID 16 (T): CB 66.014 66.014 71.293 -5.279 RESID 16 (T): H 7.825 7.825 7.940 -0.115 RESID 17 (S): HA 3.925 3.925 4.212 -0.287 RESID 17 (S): CA 61.613 61.613 60.630 0.983 RESID 17 (S): CB 62.836 62.836 62.994 -0.158 RESID 17 (S): H 7.824 7.824 8.616 -0.792 RESID 18 (R): HA 3.997 3.997 3.776 0.221 RESID 18 (R): CA 58.150 58.150 59.116 -0.966 RESID 18 (R): CB 30.066 30.066 29.531 0.535 RESID 18 (R): H 7.580 7.580 8.495 -0.915 RESID 19 (Y): HA 4.258 4.258 4.251 0.007 RESID 19 (Y): CA 60.497 60.497 61.673 -1.176 RESID 19 (Y): H 7.816 7.816 7.533 0.283 RESID 20 (R): HA 3.718 3.718 3.640 0.078 RESID 20 (R): CA 58.939 58.939 59.466 -0.527 RESID 20 (R): CB 30.009 30.009 29.857 0.152 RESID 20 (R): H 7.864 7.864 7.622 0.242 RESID 21 (H): HA 4.346 4.346 4.393 -0.047 RESID 21 (H): CA 57.378 57.378 58.742 -1.364 RESID 21 (H): CB 28.660 28.660 29.584 -0.924 RESID 21 (H): H 7.900 7.900 7.859 0.041 RESID 22 (Y): HA 4.191 4.191 4.432 -0.241 RESID 22 (Y): CA 59.853 59.853 59.392 0.460 RESID 22 (Y): H 7.680 7.680 7.553 0.127 RESID 23 (A): HA 3.880 3.880 4.089 -0.209 RESID 23 (A): CA 53.293 53.293 54.305 -1.012 RESID 23 (A): CB 18.596 18.596 17.456 1.139 RESID 23 (A): H 8.030 8.030 8.472 -0.442 RESID 24 (A): HA 4.025 4.025 4.320 -0.295 RESID 24 (A): CA 52.985 52.985 53.006 -0.021 RESID 24 (A): CB 18.873 18.873 18.649 0.223 RESID 24 (A): H 7.390 7.390 7.914 -0.524 RESID 25 (F): HA 4.368 4.368 4.680 -0.312 RESID 25 (F): CA 58.247 58.247 59.229 -0.982 RESID 25 (F): CB 39.360 39.360 40.943 -1.583 RESID 25 (F): H 7.694 7.694 7.772 -0.078 RESID 26 (E): HA 4.066 4.066 4.149 -0.083 RESID 26 (E): CA 57.011 57.011 59.561 -2.550 RESID 26 (E): CB 30.081 30.081 30.164 -0.083 RESID 26 (E): H 8.068 8.068 8.632 -0.564 RESID 27 (R): HA 4.095 4.095 4.439 -0.344 RESID 27 (R): CA 56.260 56.260 56.043 0.217 RESID 27 (R): CB 30.799 30.799 32.506 -1.707 RESID 27 (R): H 7.976 7.976 7.687 0.289 RESID 28 (A): HA 4.171 4.171 4.221 -0.050 RESID 28 (A): CA 52.581 52.581 53.514 -0.933 RESID 28 (A): CB 19.382 19.382 16.526 2.856 RESID 28 (A): H 8.012 8.012 8.381 -0.369 RESID 29 (T): HA 4.112 4.112 4.019 0.093 RESID 29 (T): CA 61.661 61.661 62.852 -1.191 RESID 29 (T): CB 70.032 70.032 68.991 1.041 RESID 29 (T): H 7.723 7.723 7.865 -0.142 N HA C CA CB H RESID 3 (E): ----- -0.278 ----- ----- 0.528 -0.179 RESID 4 (K): ----- 0.140 ----- -0.528 1.533 -0.210 RESID 5 (V): ----- -0.210 ----- -0.614 -0.581 0.014 RESID 6 (A): ----- -0.164 ----- -1.774 0.406 0.231 RESID 7 (Q): ----- -0.023 ----- ----- 0.682 -0.306 RESID 8 (E): ----- -0.051 ----- -0.621 0.011 0.180 RESID 9 (K): ----- 0.092 ----- 1.180 2.320 -0.673 RESID 10 (G): ----- ----- ----- 0.242 ----- 0.759 RESID 11 (F): ----- -0.627 ----- ----- -0.010 0.368 RESID 12 (L): ----- -0.237 ----- 0.567 0.248 0.520 RESID 13 (Y): ----- 0.034 ----- -0.078 -0.404 0.391 RESID 14 (R): ----- 0.142 ----- 2.179 ----- 0.635 RESID 15 (L): ----- -0.189 ----- 3.397 2.742 0.785 RESID 16 (T): ----- -0.422 ----- 1.318 -5.279 -0.115 RESID 17 (S): ----- -0.287 ----- 0.983 -0.158 -0.792 RESID 18 (R): ----- 0.221 ----- -0.966 0.535 -0.915 RESID 19 (Y): ----- 0.007 ----- -1.176 ----- 0.283 RESID 20 (R): ----- 0.078 ----- -0.527 0.152 0.242 RESID 21 (H): ----- -0.047 ----- -1.364 -0.924 0.041 RESID 22 (Y): ----- -0.241 ----- 0.460 ----- 0.127 RESID 23 (A): ----- -0.209 ----- -1.012 1.139 -0.442 RESID 24 (A): ----- -0.295 ----- -0.021 0.223 -0.524 RESID 25 (F): ----- -0.312 ----- -0.982 -1.583 -0.078 RESID 26 (E): ----- -0.083 ----- -2.550 -0.083 -0.564 RESID 27 (R): ----- -0.344 ----- 0.217 -1.707 0.289 RESID 28 (A): ----- -0.050 ----- -0.933 2.856 -0.369 RESID 29 (T): ----- 0.093 ----- -1.191 1.041 -0.142 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 29 Average Difference: 0.098 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 25 Average Difference: 0.095 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 24 Average Difference: -0.285 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 28 Average Difference: -0.009 +/- 0.473 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.548 -0.469 RESID 2 (A): CA 52.826 52.826 52.276 0.550 RESID 2 (A): CB 21.988 21.988 19.457 2.531 RESID 2 (A): H 8.067 8.067 8.043 0.024 RESID 3 (E): HA 4.032 4.032 4.536 -0.504 RESID 3 (E): CB 29.563 29.563 30.159 -0.596 RESID 3 (E): H 8.592 8.592 8.719 -0.127 RESID 4 (K): HA 4.130 4.130 4.303 -0.173 RESID 4 (K): CA 56.839 56.839 57.648 -0.809 RESID 4 (K): CB 32.806 32.806 32.944 -0.138 RESID 4 (K): H 8.205 8.205 8.012 0.193 RESID 5 (V): HA 3.868 3.868 4.237 -0.369 RESID 5 (V): CA 62.947 62.947 62.187 0.760 RESID 5 (V): CB 32.536 32.536 32.581 -0.045 RESID 5 (V): H 7.807 7.807 7.804 0.003 RESID 6 (A): HA 4.078 4.078 4.259 -0.181 RESID 6 (A): CA 53.076 53.076 52.489 0.587 RESID 6 (A): CB 19.007 19.007 19.082 -0.075 RESID 6 (A): H 8.101 8.101 7.837 0.264 RESID 7 (Q): HA 4.072 4.072 4.036 0.036 RESID 7 (Q): CB 29.413 29.413 28.210 1.203 RESID 7 (Q): H 8.065 8.065 9.074 -1.009 RESID 8 (E): HA 4.080 4.080 4.429 -0.349 RESID 8 (E): CA 56.439 56.439 57.152 -0.713 RESID 8 (E): CB 29.553 29.553 30.388 -0.835 RESID 8 (E): H 8.182 8.182 7.896 0.286 RESID 9 (K): HA 4.007 4.007 4.025 -0.018 RESID 9 (K): CA 57.773 57.773 57.077 0.696 RESID 9 (K): CB 32.979 32.979 32.798 0.181 RESID 9 (K): H 8.048 8.048 7.988 0.060 RESID 10 (G): CA 45.562 45.562 44.626 0.936 RESID 10 (G): H 8.305 8.305 7.427 0.878 RESID 11 (F): HA 4.084 4.084 4.552 -0.468 RESID 11 (F): CB 39.831 39.831 39.388 0.443 RESID 11 (F): H 8.761 8.761 8.546 0.215 RESID 12 (L): HA 3.776 3.776 3.742 0.034 RESID 12 (L): CA 58.112 58.112 57.011 1.101 RESID 12 (L): CB 41.197 41.197 41.019 0.178 RESID 12 (L): H 8.728 8.728 8.034 0.694 RESID 13 (Y): HA 4.042 4.042 4.129 -0.087 RESID 13 (Y): CA 61.091 61.091 60.587 0.504 RESID 13 (Y): CB 37.856 37.856 38.065 -0.209 RESID 13 (Y): H 8.199 8.199 7.729 0.470 RESID 14 (R): HA 3.774 3.774 3.458 0.316 RESID 14 (R): CA 59.719 59.719 57.646 2.073 RESID 14 (R): H 8.047 8.047 7.609 0.438 RESID 15 (L): HA 3.867 3.867 4.137 -0.270 RESID 15 (L): CA 58.118 58.118 54.764 3.354 RESID 15 (L): CB 42.299 42.299 39.448 2.851 RESID 15 (L): H 8.048 8.048 7.147 0.901 RESID 16 (T): HA 4.079 4.079 4.576 -0.497 RESID 16 (T): CA 61.604 61.604 59.804 1.800 RESID 16 (T): CB 66.014 66.014 71.796 -5.782 RESID 16 (T): H 7.825 7.825 8.101 -0.276 RESID 17 (S): HA 3.925 3.925 4.186 -0.261 RESID 17 (S): CA 61.613 61.613 61.019 0.594 RESID 17 (S): CB 62.836 62.836 62.991 -0.155 RESID 17 (S): H 7.824 7.824 8.865 -1.041 RESID 18 (R): HA 3.997 3.997 3.890 0.107 RESID 18 (R): CA 58.150 58.150 58.010 0.140 RESID 18 (R): CB 30.066 30.066 29.070 0.996 RESID 18 (R): H 7.580 7.580 8.122 -0.542 RESID 19 (Y): HA 4.258 4.258 4.312 -0.054 RESID 19 (Y): CA 60.497 60.497 61.751 -1.254 RESID 19 (Y): H 7.816 7.816 7.587 0.229 RESID 20 (R): HA 3.718 3.718 3.728 -0.010 RESID 20 (R): CA 58.939 58.939 59.335 -0.396 RESID 20 (R): CB 30.009 30.009 29.915 0.094 RESID 20 (R): H 7.864 7.864 7.870 -0.006 RESID 21 (H): HA 4.346 4.346 4.452 -0.106 RESID 21 (H): CA 57.378 57.378 58.349 -0.971 RESID 21 (H): CB 28.660 28.660 29.887 -1.227 RESID 21 (H): H 7.900 7.900 7.547 0.353 RESID 22 (Y): HA 4.191 4.191 4.363 -0.172 RESID 22 (Y): CA 59.853 59.853 60.096 -0.243 RESID 22 (Y): H 7.680 7.680 7.786 -0.106 RESID 23 (A): HA 3.880 3.880 4.315 -0.435 RESID 23 (A): CA 53.293 53.293 54.535 -1.242 RESID 23 (A): CB 18.596 18.596 17.550 1.046 RESID 23 (A): H 8.030 8.030 8.600 -0.570 RESID 24 (A): HA 4.025 4.025 4.354 -0.329 RESID 24 (A): CA 52.985 52.985 53.520 -0.535 RESID 24 (A): CB 18.873 18.873 18.557 0.316 RESID 24 (A): H 7.390 7.390 8.019 -0.629 RESID 25 (F): HA 4.368 4.368 4.625 -0.257 RESID 25 (F): CA 58.247 58.247 59.170 -0.923 RESID 25 (F): CB 39.360 39.360 40.821 -1.461 RESID 25 (F): H 7.694 7.694 7.755 -0.061 RESID 26 (E): HA 4.066 4.066 4.169 -0.103 RESID 26 (E): CA 57.011 57.011 59.655 -2.644 RESID 26 (E): CB 30.081 30.081 30.204 -0.123 RESID 26 (E): H 8.068 8.068 8.652 -0.584 RESID 27 (R): HA 4.095 4.095 4.424 -0.329 RESID 27 (R): CA 56.260 56.260 56.316 -0.056 RESID 27 (R): CB 30.799 30.799 32.606 -1.807 RESID 27 (R): H 7.976 7.976 7.744 0.232 RESID 28 (A): HA 4.171 4.171 4.224 -0.053 RESID 28 (A): CA 52.581 52.581 53.459 -0.878 RESID 28 (A): CB 19.382 19.382 16.969 2.413 RESID 28 (A): H 8.012 8.012 8.417 -0.405 RESID 29 (T): HA 4.112 4.112 4.076 0.036 RESID 29 (T): CA 61.661 61.661 62.843 -1.181 RESID 29 (T): CB 70.032 70.032 68.907 1.125 RESID 29 (T): H 7.723 7.723 7.838 -0.115 N HA C CA CB H RESID 3 (E): ----- -0.504 ----- ----- -0.596 -0.127 RESID 4 (K): ----- -0.173 ----- -0.809 -0.138 0.193 RESID 5 (V): ----- -0.369 ----- 0.760 -0.045 0.003 RESID 6 (A): ----- -0.181 ----- 0.587 -0.075 0.264 RESID 7 (Q): ----- 0.036 ----- ----- 1.203 -1.009 RESID 8 (E): ----- -0.349 ----- -0.713 -0.835 0.286 RESID 9 (K): ----- -0.018 ----- 0.696 0.181 0.060 RESID 10 (G): ----- ----- ----- 0.936 ----- 0.878 RESID 11 (F): ----- -0.468 ----- ----- 0.443 0.215 RESID 12 (L): ----- 0.034 ----- 1.101 0.178 0.694 RESID 13 (Y): ----- -0.087 ----- 0.504 -0.209 0.470 RESID 14 (R): ----- 0.316 ----- 2.073 ----- 0.438 RESID 15 (L): ----- -0.270 ----- 3.354 2.851 0.901 RESID 16 (T): ----- -0.497 ----- 1.800 -5.782 -0.276 RESID 17 (S): ----- -0.261 ----- 0.594 -0.155 -1.041 RESID 18 (R): ----- 0.107 ----- 0.140 0.996 -0.542 RESID 19 (Y): ----- -0.054 ----- -1.254 ----- 0.229 RESID 20 (R): ----- -0.010 ----- -0.396 0.094 -0.006 RESID 21 (H): ----- -0.106 ----- -0.971 -1.227 0.353 RESID 22 (Y): ----- -0.172 ----- -0.243 ----- -0.106 RESID 23 (A): ----- -0.435 ----- -1.242 1.046 -0.570 RESID 24 (A): ----- -0.329 ----- -0.535 0.316 -0.629 RESID 25 (F): ----- -0.257 ----- -0.923 -1.461 -0.061 RESID 26 (E): ----- -0.103 ----- -2.644 -0.123 -0.584 RESID 27 (R): ----- -0.329 ----- -0.056 -1.807 0.232 RESID 28 (A): ----- -0.053 ----- -0.878 2.413 -0.405 RESID 29 (T): ----- 0.036 ----- -1.181 1.125 -0.115 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 29 Average Difference: 0.161 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 25 Average Difference: -0.050 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 24 Average Difference: -0.038 +/- 1.707 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 28 Average Difference: 0.008 +/- 0.498 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.922 -0.843 RESID 2 (A): CA 52.826 52.826 51.679 1.147 RESID 2 (A): CB 21.988 21.988 19.226 2.762 RESID 2 (A): H 8.067 8.067 7.894 0.173 RESID 3 (E): HA 4.032 4.032 4.336 -0.304 RESID 3 (E): CB 29.563 29.563 30.068 -0.505 RESID 3 (E): H 8.592 8.592 8.933 -0.341 RESID 4 (K): HA 4.130 4.130 4.304 -0.174 RESID 4 (K): CA 56.839 56.839 57.090 -0.251 RESID 4 (K): CB 32.806 32.806 32.620 0.186 RESID 4 (K): H 8.205 8.205 8.172 0.033 RESID 5 (V): HA 3.868 3.868 3.742 0.126 RESID 5 (V): CA 62.947 62.947 64.453 -1.506 RESID 5 (V): CB 32.536 32.536 31.984 0.552 RESID 5 (V): H 7.807 7.807 8.364 -0.557 RESID 6 (A): HA 4.078 4.078 4.493 -0.415 RESID 6 (A): CA 53.076 53.076 51.711 1.365 RESID 6 (A): CB 19.007 19.007 17.945 1.062 RESID 6 (A): H 8.101 8.101 7.689 0.412 RESID 7 (Q): HA 4.072 4.072 4.351 -0.279 RESID 7 (Q): CB 29.413 29.413 29.755 -0.342 RESID 7 (Q): H 8.065 8.065 7.463 0.602 RESID 8 (E): HA 4.080 4.080 4.043 0.037 RESID 8 (E): CA 56.439 56.439 58.689 -2.250 RESID 8 (E): CB 29.553 29.553 29.609 -0.056 RESID 8 (E): H 8.182 8.182 7.922 0.260 RESID 9 (K): HA 4.007 4.007 4.402 -0.395 RESID 9 (K): CA 57.773 57.773 56.493 1.280 RESID 9 (K): CB 32.979 32.979 32.955 0.024 RESID 9 (K): H 8.048 8.048 7.835 0.213 RESID 10 (G): CA 45.562 45.562 45.052 0.510 RESID 10 (G): H 8.305 8.305 7.503 0.802 RESID 11 (F): HA 4.084 4.084 4.709 -0.625 RESID 11 (F): CB 39.831 39.831 40.076 -0.245 RESID 11 (F): H 8.761 8.761 8.342 0.419 RESID 12 (L): HA 3.776 3.776 4.096 -0.320 RESID 12 (L): CA 58.112 58.112 57.560 0.552 RESID 12 (L): CB 41.197 41.197 41.090 0.107 RESID 12 (L): H 8.728 8.728 8.271 0.457 RESID 13 (Y): HA 4.042 4.042 4.086 -0.044 RESID 13 (Y): CA 61.091 61.091 60.592 0.499 RESID 13 (Y): CB 37.856 37.856 38.054 -0.198 RESID 13 (Y): H 8.199 8.199 8.085 0.114 RESID 14 (R): HA 3.774 3.774 3.738 0.036 RESID 14 (R): CA 59.719 59.719 57.336 2.384 RESID 14 (R): H 8.047 8.047 7.550 0.497 RESID 15 (L): HA 3.867 3.867 4.085 -0.218 RESID 15 (L): CA 58.118 58.118 54.611 3.507 RESID 15 (L): CB 42.299 42.299 39.728 2.571 RESID 15 (L): H 8.048 8.048 7.420 0.628 RESID 16 (T): HA 4.079 4.079 4.579 -0.500 RESID 16 (T): CA 61.604 61.604 60.309 1.295 RESID 16 (T): CB 66.014 66.014 71.433 -5.419 RESID 16 (T): H 7.825 7.825 7.964 -0.139 RESID 17 (S): HA 3.925 3.925 4.364 -0.439 RESID 17 (S): CA 61.613 61.613 60.537 1.076 RESID 17 (S): CB 62.836 62.836 62.975 -0.139 RESID 17 (S): H 7.824 7.824 8.661 -0.837 RESID 18 (R): HA 3.997 3.997 4.020 -0.023 RESID 18 (R): CA 58.150 58.150 59.246 -1.096 RESID 18 (R): CB 30.066 30.066 29.759 0.307 RESID 18 (R): H 7.580 7.580 8.469 -0.889 RESID 19 (Y): HA 4.258 4.258 4.388 -0.130 RESID 19 (Y): CA 60.497 60.497 61.629 -1.132 RESID 19 (Y): H 7.816 7.816 7.785 0.031 RESID 20 (R): HA 3.718 3.718 3.785 -0.067 RESID 20 (R): CA 58.939 58.939 59.593 -0.654 RESID 20 (R): CB 30.009 30.009 29.184 0.825 RESID 20 (R): H 7.864 7.864 7.634 0.230 RESID 21 (H): HA 4.346 4.346 4.559 -0.213 RESID 21 (H): CA 57.378 57.378 58.869 -1.491 RESID 21 (H): CB 28.660 28.660 29.035 -0.375 RESID 21 (H): H 7.900 7.900 7.523 0.377 RESID 22 (Y): HA 4.191 4.191 4.264 -0.073 RESID 22 (Y): CA 59.853 59.853 59.777 0.076 RESID 22 (Y): H 7.680 7.680 7.711 -0.031 RESID 23 (A): HA 3.880 3.880 5.038 -1.158 RESID 23 (A): CA 53.293 53.293 51.824 1.469 RESID 23 (A): CB 18.596 18.596 19.096 -0.500 RESID 23 (A): H 8.030 8.030 7.752 0.278 RESID 24 (A): HA 4.025 4.025 4.468 -0.443 RESID 24 (A): CA 52.985 52.985 53.413 -0.428 RESID 24 (A): CB 18.873 18.873 19.375 -0.502 RESID 24 (A): H 7.390 7.390 7.944 -0.554 RESID 25 (F): HA 4.368 4.368 4.638 -0.270 RESID 25 (F): CA 58.247 58.247 58.881 -0.634 RESID 25 (F): CB 39.360 39.360 40.067 -0.707 RESID 25 (F): H 7.694 7.694 7.874 -0.180 RESID 26 (E): HA 4.066 4.066 4.099 -0.033 RESID 26 (E): CA 57.011 57.011 59.365 -2.354 RESID 26 (E): CB 30.081 30.081 29.607 0.474 RESID 26 (E): H 8.068 8.068 8.759 -0.691 RESID 27 (R): HA 4.095 4.095 4.395 -0.300 RESID 27 (R): CA 56.260 56.260 56.246 0.014 RESID 27 (R): CB 30.799 30.799 32.185 -1.386 RESID 27 (R): H 7.976 7.976 8.073 -0.097 RESID 28 (A): HA 4.171 4.171 4.302 -0.131 RESID 28 (A): CA 52.581 52.581 53.332 -0.751 RESID 28 (A): CB 19.382 19.382 16.962 2.420 RESID 28 (A): H 8.012 8.012 8.057 -0.045 RESID 29 (T): HA 4.112 4.112 4.103 0.009 RESID 29 (T): CA 61.661 61.661 62.858 -1.198 RESID 29 (T): CB 70.032 70.032 68.893 1.139 RESID 29 (T): H 7.723 7.723 7.747 -0.024 N HA C CA CB H RESID 3 (E): ----- -0.304 ----- ----- -0.505 -0.341 RESID 4 (K): ----- -0.174 ----- -0.251 0.186 0.033 RESID 5 (V): ----- 0.126 ----- -1.506 0.552 -0.557 RESID 6 (A): ----- -0.415 ----- 1.365 1.062 0.412 RESID 7 (Q): ----- -0.279 ----- ----- -0.342 0.602 RESID 8 (E): ----- 0.037 ----- -2.250 -0.056 0.260 RESID 9 (K): ----- -0.395 ----- 1.280 0.024 0.213 RESID 10 (G): ----- ----- ----- 0.510 ----- 0.802 RESID 11 (F): ----- -0.625 ----- ----- -0.245 0.419 RESID 12 (L): ----- -0.320 ----- 0.552 0.107 0.457 RESID 13 (Y): ----- -0.044 ----- 0.499 -0.198 0.114 RESID 14 (R): ----- 0.036 ----- 2.384 ----- 0.497 RESID 15 (L): ----- -0.218 ----- 3.507 2.571 0.628 RESID 16 (T): ----- -0.500 ----- 1.295 -5.419 -0.139 RESID 17 (S): ----- -0.439 ----- 1.076 -0.139 -0.837 RESID 18 (R): ----- -0.023 ----- -1.096 0.307 -0.889 RESID 19 (Y): ----- -0.130 ----- -1.132 ----- 0.031 RESID 20 (R): ----- -0.067 ----- -0.654 0.825 0.230 RESID 21 (H): ----- -0.213 ----- -1.491 -0.375 0.377 RESID 22 (Y): ----- -0.073 ----- 0.076 ----- -0.031 RESID 23 (A): ----- -1.158 ----- 1.469 -0.500 0.278 RESID 24 (A): ----- -0.443 ----- -0.428 -0.502 -0.554 RESID 25 (F): ----- -0.270 ----- -0.634 -0.707 -0.180 RESID 26 (E): ----- -0.033 ----- -2.354 0.474 -0.691 RESID 27 (R): ----- -0.300 ----- 0.014 -1.386 -0.097 RESID 28 (A): ----- -0.131 ----- -0.751 2.420 -0.045 RESID 29 (T): ----- 0.009 ----- -1.198 1.139 -0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 29 Average Difference: 0.239 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 25 Average Difference: -0.057 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 24 Average Difference: -0.086 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 28 Average Difference: -0.041 +/- 0.445 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.493 -0.414 RESID 2 (A): CA 52.826 52.826 51.348 1.478 RESID 2 (A): CB 21.988 21.988 17.764 4.224 RESID 2 (A): H 8.067 8.067 7.521 0.546 RESID 3 (E): HA 4.032 4.032 4.369 -0.337 RESID 3 (E): CB 29.563 29.563 30.530 -0.967 RESID 3 (E): H 8.592 8.592 8.277 0.315 RESID 4 (K): HA 4.130 4.130 4.239 -0.109 RESID 4 (K): CA 56.839 56.839 58.082 -1.243 RESID 4 (K): CB 32.806 32.806 32.977 -0.171 RESID 4 (K): H 8.205 8.205 8.276 -0.071 RESID 5 (V): HA 3.868 3.868 4.334 -0.466 RESID 5 (V): CA 62.947 62.947 60.895 2.051 RESID 5 (V): CB 32.536 32.536 30.803 1.733 RESID 5 (V): H 7.807 7.807 7.978 -0.171 RESID 6 (A): HA 4.078 4.078 4.640 -0.562 RESID 6 (A): CA 53.076 53.076 52.777 0.299 RESID 6 (A): CB 19.007 19.007 20.963 -1.956 RESID 6 (A): H 8.101 8.101 7.708 0.393 RESID 7 (Q): HA 4.072 4.072 4.027 0.045 RESID 7 (Q): CB 29.413 29.413 27.934 1.479 RESID 7 (Q): H 8.065 8.065 8.271 -0.206 RESID 8 (E): HA 4.080 4.080 4.022 0.058 RESID 8 (E): CA 56.439 56.439 58.295 -1.856 RESID 8 (E): CB 29.553 29.553 29.442 0.111 RESID 8 (E): H 8.182 8.182 8.468 -0.286 RESID 9 (K): HA 4.007 4.007 4.337 -0.330 RESID 9 (K): CA 57.773 57.773 56.091 1.682 RESID 9 (K): CB 32.979 32.979 35.560 -2.581 RESID 9 (K): H 8.048 8.048 7.449 0.599 RESID 10 (G): CA 45.562 45.562 45.676 -0.114 RESID 10 (G): H 8.305 8.305 7.599 0.706 RESID 11 (F): HA 4.084 4.084 4.715 -0.631 RESID 11 (F): CB 39.831 39.831 39.768 0.063 RESID 11 (F): H 8.761 8.761 8.391 0.370 RESID 12 (L): HA 3.776 3.776 3.810 -0.034 RESID 12 (L): CA 58.112 58.112 57.335 0.777 RESID 12 (L): CB 41.197 41.197 41.109 0.088 RESID 12 (L): H 8.728 8.728 7.999 0.729 RESID 13 (Y): HA 4.042 4.042 4.027 0.015 RESID 13 (Y): CA 61.091 61.091 61.214 -0.123 RESID 13 (Y): CB 37.856 37.856 37.970 -0.114 RESID 13 (Y): H 8.199 8.199 8.175 0.024 RESID 14 (R): HA 3.774 3.774 3.586 0.188 RESID 14 (R): CA 59.719 59.719 57.662 2.057 RESID 14 (R): H 8.047 8.047 7.496 0.551 RESID 15 (L): HA 3.867 3.867 4.011 -0.144 RESID 15 (L): CA 58.118 58.118 54.570 3.548 RESID 15 (L): CB 42.299 42.299 39.495 2.804 RESID 15 (L): H 8.048 8.048 7.076 0.972 RESID 16 (T): HA 4.079 4.079 4.499 -0.420 RESID 16 (T): CA 61.604 61.604 60.017 1.587 RESID 16 (T): CB 66.014 66.014 71.885 -5.871 RESID 16 (T): H 7.825 7.825 7.959 -0.134 RESID 17 (S): HA 3.925 3.925 3.951 -0.026 RESID 17 (S): CA 61.613 61.613 61.297 0.316 RESID 17 (S): CB 62.836 62.836 62.937 -0.101 RESID 17 (S): H 7.824 7.824 8.713 -0.889 RESID 18 (R): HA 3.997 3.997 3.662 0.335 RESID 18 (R): CA 58.150 58.150 59.106 -0.956 RESID 18 (R): CB 30.066 30.066 29.402 0.664 RESID 18 (R): H 7.580 7.580 8.466 -0.886 RESID 19 (Y): HA 4.258 4.258 4.320 -0.062 RESID 19 (Y): CA 60.497 60.497 61.376 -0.879 RESID 19 (Y): H 7.816 7.816 7.412 0.404 RESID 20 (R): HA 3.718 3.718 3.780 -0.062 RESID 20 (R): CA 58.939 58.939 59.569 -0.630 RESID 20 (R): CB 30.009 30.009 30.055 -0.046 RESID 20 (R): H 7.864 7.864 8.068 -0.204 RESID 21 (H): HA 4.346 4.346 4.003 0.343 RESID 21 (H): CA 57.378 57.378 57.589 -0.211 RESID 21 (H): CB 28.660 28.660 29.785 -1.125 RESID 21 (H): H 7.900 7.900 7.801 0.099 RESID 22 (Y): HA 4.191 4.191 4.227 -0.036 RESID 22 (Y): CA 59.853 59.853 60.795 -0.942 RESID 22 (Y): H 7.680 7.680 7.717 -0.037 RESID 23 (A): HA 3.880 3.880 4.439 -0.559 RESID 23 (A): CA 53.293 53.293 53.546 -0.253 RESID 23 (A): CB 18.596 18.596 17.796 0.800 RESID 23 (A): H 8.030 8.030 7.989 0.041 RESID 24 (A): HA 4.025 4.025 4.202 -0.177 RESID 24 (A): CA 52.985 52.985 52.829 0.156 RESID 24 (A): CB 18.873 18.873 18.671 0.202 RESID 24 (A): H 7.390 7.390 7.585 -0.195 RESID 25 (F): HA 4.368 4.368 4.762 -0.394 RESID 25 (F): CA 58.247 58.247 57.974 0.274 RESID 25 (F): CB 39.360 39.360 39.891 -0.531 RESID 25 (F): H 7.694 7.694 7.511 0.183 RESID 26 (E): HA 4.066 4.066 4.021 0.045 RESID 26 (E): CA 57.011 57.011 59.469 -2.458 RESID 26 (E): CB 30.081 30.081 29.838 0.243 RESID 26 (E): H 8.068 8.068 8.598 -0.530 RESID 27 (R): HA 4.095 4.095 4.415 -0.320 RESID 27 (R): CA 56.260 56.260 56.204 0.056 RESID 27 (R): CB 30.799 30.799 32.463 -1.664 RESID 27 (R): H 7.976 7.976 7.813 0.163 RESID 28 (A): HA 4.171 4.171 4.239 -0.068 RESID 28 (A): CA 52.581 52.581 53.474 -0.893 RESID 28 (A): CB 19.382 19.382 16.906 2.476 RESID 28 (A): H 8.012 8.012 8.254 -0.242 RESID 29 (T): HA 4.112 4.112 4.096 0.016 RESID 29 (T): CA 61.661 61.661 62.930 -1.269 RESID 29 (T): CB 70.032 70.032 68.909 1.123 RESID 29 (T): H 7.723 7.723 7.817 -0.094 N HA C CA CB H RESID 3 (E): ----- -0.337 ----- ----- -0.967 0.315 RESID 4 (K): ----- -0.109 ----- -1.243 -0.171 -0.071 RESID 5 (V): ----- -0.466 ----- 2.051 1.733 -0.171 RESID 6 (A): ----- -0.562 ----- 0.299 -1.956 0.393 RESID 7 (Q): ----- 0.045 ----- ----- 1.479 -0.206 RESID 8 (E): ----- 0.058 ----- -1.856 0.111 -0.286 RESID 9 (K): ----- -0.330 ----- 1.682 -2.581 0.599 RESID 10 (G): ----- ----- ----- -0.114 ----- 0.706 RESID 11 (F): ----- -0.631 ----- ----- 0.063 0.370 RESID 12 (L): ----- -0.034 ----- 0.777 0.088 0.729 RESID 13 (Y): ----- 0.015 ----- -0.123 -0.114 0.024 RESID 14 (R): ----- 0.188 ----- 2.057 ----- 0.551 RESID 15 (L): ----- -0.144 ----- 3.548 2.804 0.972 RESID 16 (T): ----- -0.420 ----- 1.587 -5.871 -0.134 RESID 17 (S): ----- -0.026 ----- 0.316 -0.101 -0.889 RESID 18 (R): ----- 0.335 ----- -0.956 0.664 -0.886 RESID 19 (Y): ----- -0.062 ----- -0.879 ----- 0.404 RESID 20 (R): ----- -0.062 ----- -0.630 -0.046 -0.204 RESID 21 (H): ----- 0.343 ----- -0.211 -1.125 0.099 RESID 22 (Y): ----- -0.036 ----- -0.942 ----- -0.037 RESID 23 (A): ----- -0.559 ----- -0.253 0.800 0.041 RESID 24 (A): ----- -0.177 ----- 0.156 0.202 -0.195 RESID 25 (F): ----- -0.394 ----- 0.274 -0.531 0.183 RESID 26 (E): ----- 0.045 ----- -2.458 0.243 -0.530 RESID 27 (R): ----- -0.320 ----- 0.056 -1.664 0.163 RESID 28 (A): ----- -0.068 ----- -0.893 2.476 -0.242 RESID 29 (T): ----- 0.016 ----- -1.269 1.123 -0.094 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 29 Average Difference: 0.142 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 25 Average Difference: -0.098 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.934 ppm Count: 24 Average Difference: -0.037 +/- 1.975 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 28 Average Difference: -0.077 +/- 0.454 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.716 -0.637 RESID 2 (A): CA 52.826 52.826 52.037 0.789 RESID 2 (A): CB 21.988 21.988 20.285 1.703 RESID 2 (A): H 8.067 8.067 7.783 0.284 RESID 3 (E): HA 4.032 4.032 4.490 -0.458 RESID 3 (E): CB 29.563 29.563 30.526 -0.963 RESID 3 (E): H 8.592 8.592 8.909 -0.317 RESID 4 (K): HA 4.130 4.130 4.349 -0.219 RESID 4 (K): CA 56.839 56.839 57.410 -0.570 RESID 4 (K): CB 32.806 32.806 33.157 -0.351 RESID 4 (K): H 8.205 8.205 8.397 -0.192 RESID 5 (V): HA 3.868 3.868 4.047 -0.179 RESID 5 (V): CA 62.947 62.947 61.348 1.599 RESID 5 (V): CB 32.536 32.536 29.596 2.941 RESID 5 (V): H 7.807 7.807 8.325 -0.518 RESID 6 (A): HA 4.078 4.078 4.381 -0.303 RESID 6 (A): CA 53.076 53.076 53.429 -0.353 RESID 6 (A): CB 19.007 19.007 20.469 -1.462 RESID 6 (A): H 8.101 8.101 7.119 0.982 RESID 7 (Q): HA 4.072 4.072 4.212 -0.140 RESID 7 (Q): CB 29.413 29.413 28.567 0.846 RESID 7 (Q): H 8.065 8.065 8.200 -0.135 RESID 8 (E): HA 4.080 4.080 4.003 0.077 RESID 8 (E): CA 56.439 56.439 57.295 -0.856 RESID 8 (E): CB 29.553 29.553 29.513 0.040 RESID 8 (E): H 8.182 8.182 7.403 0.779 RESID 9 (K): HA 4.007 4.007 3.964 0.043 RESID 9 (K): CA 57.773 57.773 56.752 1.021 RESID 9 (K): CB 32.979 32.979 31.152 1.827 RESID 9 (K): H 8.048 8.048 8.812 -0.764 RESID 10 (G): CA 45.562 45.562 44.702 0.860 RESID 10 (G): H 8.305 8.305 7.583 0.722 RESID 11 (F): HA 4.084 4.084 4.273 -0.189 RESID 11 (F): CB 39.831 39.831 39.523 0.308 RESID 11 (F): H 8.761 8.761 8.707 0.054 RESID 12 (L): HA 3.776 3.776 3.951 -0.175 RESID 12 (L): CA 58.112 58.112 57.409 0.703 RESID 12 (L): CB 41.197 41.197 41.079 0.118 RESID 12 (L): H 8.728 8.728 7.794 0.934 RESID 13 (Y): HA 4.042 4.042 3.907 0.135 RESID 13 (Y): CA 61.091 61.091 61.871 -0.780 RESID 13 (Y): CB 37.856 37.856 38.322 -0.466 RESID 13 (Y): H 8.199 8.199 7.587 0.612 RESID 14 (R): HA 3.774 3.774 3.624 0.150 RESID 14 (R): CA 59.719 59.719 57.996 1.723 RESID 14 (R): H 8.047 8.047 7.499 0.548 RESID 15 (L): HA 3.867 3.867 4.111 -0.244 RESID 15 (L): CA 58.118 58.118 54.492 3.626 RESID 15 (L): CB 42.299 42.299 39.629 2.670 RESID 15 (L): H 8.048 8.048 7.428 0.620 RESID 16 (T): HA 4.079 4.079 4.492 -0.413 RESID 16 (T): CA 61.604 61.604 59.620 1.984 RESID 16 (T): CB 66.014 66.014 71.217 -5.203 RESID 16 (T): H 7.825 7.825 7.921 -0.096 RESID 17 (S): HA 3.925 3.925 4.315 -0.390 RESID 17 (S): CA 61.613 61.613 60.146 1.467 RESID 17 (S): CB 62.836 62.836 62.879 -0.043 RESID 17 (S): H 7.824 7.824 8.648 -0.824 RESID 18 (R): HA 3.997 3.997 3.856 0.141 RESID 18 (R): CA 58.150 58.150 58.014 0.136 RESID 18 (R): CB 30.066 30.066 29.112 0.954 RESID 18 (R): H 7.580 7.580 8.428 -0.848 RESID 19 (Y): HA 4.258 4.258 4.325 -0.067 RESID 19 (Y): CA 60.497 60.497 61.869 -1.372 RESID 19 (Y): H 7.816 7.816 7.592 0.224 RESID 20 (R): HA 3.718 3.718 3.805 -0.087 RESID 20 (R): CA 58.939 58.939 58.930 0.009 RESID 20 (R): CB 30.009 30.009 30.075 -0.066 RESID 20 (R): H 7.864 7.864 7.543 0.321 RESID 21 (H): HA 4.346 4.346 4.172 0.174 RESID 21 (H): CA 57.378 57.378 57.682 -0.304 RESID 21 (H): CB 28.660 28.660 30.183 -1.523 RESID 21 (H): H 7.900 7.900 7.495 0.405 RESID 22 (Y): HA 4.191 4.191 4.146 0.045 RESID 22 (Y): CA 59.853 59.853 61.386 -1.533 RESID 22 (Y): H 7.680 7.680 8.618 -0.938 RESID 23 (A): HA 3.880 3.880 4.343 -0.463 RESID 23 (A): CA 53.293 53.293 54.015 -0.722 RESID 23 (A): CB 18.596 18.596 17.398 1.198 RESID 23 (A): H 8.030 8.030 8.242 -0.212 RESID 24 (A): HA 4.025 4.025 4.253 -0.228 RESID 24 (A): CA 52.985 52.985 53.282 -0.297 RESID 24 (A): CB 18.873 18.873 18.660 0.212 RESID 24 (A): H 7.390 7.390 7.572 -0.182 RESID 25 (F): HA 4.368 4.368 4.755 -0.387 RESID 25 (F): CA 58.247 58.247 57.963 0.284 RESID 25 (F): CB 39.360 39.360 39.886 -0.526 RESID 25 (F): H 7.694 7.694 7.491 0.203 RESID 26 (E): HA 4.066 4.066 4.053 0.013 RESID 26 (E): CA 57.011 57.011 59.513 -2.502 RESID 26 (E): CB 30.081 30.081 29.900 0.181 RESID 26 (E): H 8.068 8.068 8.470 -0.402 RESID 27 (R): HA 4.095 4.095 4.429 -0.334 RESID 27 (R): CA 56.260 56.260 56.245 0.015 RESID 27 (R): CB 30.799 30.799 32.454 -1.655 RESID 27 (R): H 7.976 7.976 7.857 0.119 RESID 28 (A): HA 4.171 4.171 4.248 -0.077 RESID 28 (A): CA 52.581 52.581 53.435 -0.855 RESID 28 (A): CB 19.382 19.382 16.919 2.463 RESID 28 (A): H 8.012 8.012 8.223 -0.211 RESID 29 (T): HA 4.112 4.112 4.056 0.056 RESID 29 (T): CA 61.661 61.661 63.328 -1.667 RESID 29 (T): CB 70.032 70.032 69.082 0.950 RESID 29 (T): H 7.723 7.723 7.851 -0.128 N HA C CA CB H RESID 3 (E): ----- -0.458 ----- ----- -0.963 -0.317 RESID 4 (K): ----- -0.219 ----- -0.570 -0.351 -0.192 RESID 5 (V): ----- -0.179 ----- 1.599 2.941 -0.518 RESID 6 (A): ----- -0.303 ----- -0.353 -1.462 0.982 RESID 7 (Q): ----- -0.140 ----- ----- 0.846 -0.135 RESID 8 (E): ----- 0.077 ----- -0.856 0.040 0.779 RESID 9 (K): ----- 0.043 ----- 1.021 1.827 -0.764 RESID 10 (G): ----- ----- ----- 0.860 ----- 0.722 RESID 11 (F): ----- -0.189 ----- ----- 0.308 0.054 RESID 12 (L): ----- -0.175 ----- 0.703 0.118 0.934 RESID 13 (Y): ----- 0.135 ----- -0.780 -0.466 0.612 RESID 14 (R): ----- 0.150 ----- 1.723 ----- 0.548 RESID 15 (L): ----- -0.244 ----- 3.626 2.670 0.620 RESID 16 (T): ----- -0.413 ----- 1.984 -5.203 -0.096 RESID 17 (S): ----- -0.390 ----- 1.467 -0.043 -0.824 RESID 18 (R): ----- 0.141 ----- 0.136 0.954 -0.848 RESID 19 (Y): ----- -0.067 ----- -1.372 ----- 0.224 RESID 20 (R): ----- -0.087 ----- 0.009 -0.066 0.321 RESID 21 (H): ----- 0.174 ----- -0.304 -1.523 0.405 RESID 22 (Y): ----- 0.045 ----- -1.533 ----- -0.938 RESID 23 (A): ----- -0.463 ----- -0.722 1.198 -0.212 RESID 24 (A): ----- -0.228 ----- -0.297 0.212 -0.182 RESID 25 (F): ----- -0.387 ----- 0.284 -0.526 0.203 RESID 26 (E): ----- 0.013 ----- -2.502 0.181 -0.402 RESID 27 (R): ----- -0.334 ----- 0.015 -1.655 0.119 RESID 28 (A): ----- -0.077 ----- -0.855 2.463 -0.211 RESID 29 (T): ----- 0.056 ----- -1.667 0.950 -0.128 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 29 Average Difference: 0.118 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 25 Average Difference: -0.096 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.684 ppm Count: 24 Average Difference: -0.173 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 28 Average Difference: -0.037 +/- 0.546 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 3.750 0.329 RESID 2 (A): CA 52.826 52.826 53.575 -0.749 RESID 2 (A): CB 21.988 21.988 17.410 4.578 RESID 2 (A): H 8.067 8.067 7.994 0.073 RESID 3 (E): HA 4.032 4.032 4.321 -0.289 RESID 3 (E): CB 29.563 29.563 29.558 0.005 RESID 3 (E): H 8.592 8.592 8.049 0.543 RESID 4 (K): HA 4.130 4.130 4.102 0.028 RESID 4 (K): CA 56.839 56.839 56.736 0.103 RESID 4 (K): CB 32.806 32.806 32.182 0.624 RESID 4 (K): H 8.205 8.205 8.024 0.181 RESID 5 (V): HA 3.868 3.868 4.084 -0.216 RESID 5 (V): CA 62.947 62.947 63.701 -0.754 RESID 5 (V): CB 32.536 32.536 32.552 -0.016 RESID 5 (V): H 7.807 7.807 7.786 0.021 RESID 6 (A): HA 4.078 4.078 4.346 -0.268 RESID 6 (A): CA 53.076 53.076 54.579 -1.503 RESID 6 (A): CB 19.007 19.007 18.697 0.310 RESID 6 (A): H 8.101 8.101 7.817 0.284 RESID 7 (Q): HA 4.072 4.072 4.120 -0.048 RESID 7 (Q): CB 29.413 29.413 28.401 1.012 RESID 7 (Q): H 8.065 8.065 8.483 -0.418 RESID 8 (E): HA 4.080 4.080 4.341 -0.261 RESID 8 (E): CA 56.439 56.439 55.538 0.901 RESID 8 (E): CB 29.553 29.553 29.879 -0.326 RESID 8 (E): H 8.182 8.182 7.774 0.408 RESID 9 (K): HA 4.007 4.007 3.973 0.034 RESID 9 (K): CA 57.773 57.773 56.582 1.191 RESID 9 (K): CB 32.979 32.979 30.435 2.544 RESID 9 (K): H 8.048 8.048 8.721 -0.673 RESID 10 (G): CA 45.562 45.562 45.202 0.360 RESID 10 (G): H 8.305 8.305 7.927 0.378 RESID 11 (F): HA 4.084 4.084 4.705 -0.621 RESID 11 (F): CB 39.831 39.831 39.774 0.057 RESID 11 (F): H 8.761 8.761 8.395 0.366 RESID 12 (L): HA 3.776 3.776 3.918 -0.142 RESID 12 (L): CA 58.112 58.112 57.556 0.556 RESID 12 (L): CB 41.197 41.197 40.936 0.261 RESID 12 (L): H 8.728 8.728 8.199 0.529 RESID 13 (Y): HA 4.042 4.042 3.972 0.070 RESID 13 (Y): CA 61.091 61.091 61.508 -0.417 RESID 13 (Y): CB 37.856 37.856 38.128 -0.272 RESID 13 (Y): H 8.199 8.199 7.829 0.370 RESID 14 (R): HA 3.774 3.774 3.676 0.098 RESID 14 (R): CA 59.719 59.719 57.950 1.769 RESID 14 (R): H 8.047 8.047 7.606 0.441 RESID 15 (L): HA 3.867 3.867 4.150 -0.283 RESID 15 (L): CA 58.118 58.118 54.635 3.483 RESID 15 (L): CB 42.299 42.299 39.672 2.627 RESID 15 (L): H 8.048 8.048 7.181 0.867 RESID 16 (T): HA 4.079 4.079 4.542 -0.463 RESID 16 (T): CA 61.604 61.604 60.020 1.584 RESID 16 (T): CB 66.014 66.014 71.492 -5.478 RESID 16 (T): H 7.825 7.825 8.025 -0.200 RESID 17 (S): HA 3.925 3.925 3.993 -0.068 RESID 17 (S): CA 61.613 61.613 61.323 0.290 RESID 17 (S): CB 62.836 62.836 63.064 -0.228 RESID 17 (S): H 7.824 7.824 8.596 -0.772 RESID 18 (R): HA 3.997 3.997 3.837 0.160 RESID 18 (R): CA 58.150 58.150 59.409 -1.259 RESID 18 (R): CB 30.066 30.066 29.509 0.557 RESID 18 (R): H 7.580 7.580 8.526 -0.946 RESID 19 (Y): HA 4.258 4.258 4.273 -0.015 RESID 19 (Y): CA 60.497 60.497 61.355 -0.858 RESID 19 (Y): H 7.816 7.816 7.602 0.214 RESID 20 (R): HA 3.718 3.718 3.720 -0.002 RESID 20 (R): CA 58.939 58.939 58.989 -0.050 RESID 20 (R): CB 30.009 30.009 29.791 0.218 RESID 20 (R): H 7.864 7.864 7.677 0.187 RESID 21 (H): HA 4.346 4.346 4.289 0.057 RESID 21 (H): CA 57.378 57.378 58.789 -1.411 RESID 21 (H): CB 28.660 28.660 30.410 -1.750 RESID 21 (H): H 7.900 7.900 7.632 0.268 RESID 22 (Y): HA 4.191 4.191 4.396 -0.205 RESID 22 (Y): CA 59.853 59.853 60.044 -0.191 RESID 22 (Y): H 7.680 7.680 8.622 -0.942 RESID 23 (A): HA 3.880 3.880 3.859 0.021 RESID 23 (A): CA 53.293 53.293 53.403 -0.110 RESID 23 (A): CB 18.596 18.596 17.359 1.237 RESID 23 (A): H 8.030 8.030 7.533 0.497 RESID 24 (A): HA 4.025 4.025 3.951 0.074 RESID 24 (A): CA 52.985 52.985 53.707 -0.722 RESID 24 (A): CB 18.873 18.873 18.766 0.107 RESID 24 (A): H 7.390 7.390 7.466 -0.076 RESID 25 (F): HA 4.368 4.368 4.576 -0.208 RESID 25 (F): CA 58.247 58.247 60.194 -1.947 RESID 25 (F): CB 39.360 39.360 39.200 0.160 RESID 25 (F): H 7.694 7.694 7.475 0.219 RESID 26 (E): HA 4.066 4.066 4.292 -0.226 RESID 26 (E): CA 57.011 57.011 58.483 -1.472 RESID 26 (E): CB 30.081 30.081 29.497 0.584 RESID 26 (E): H 8.068 8.068 8.385 -0.317 RESID 27 (R): HA 4.095 4.095 4.227 -0.132 RESID 27 (R): CA 56.260 56.260 54.616 1.644 RESID 27 (R): CB 30.799 30.799 29.350 1.449 RESID 27 (R): H 7.976 7.976 7.391 0.585 RESID 28 (A): HA 4.171 4.171 4.128 0.043 RESID 28 (A): CA 52.581 52.581 54.556 -1.974 RESID 28 (A): CB 19.382 19.382 18.438 0.944 RESID 28 (A): H 8.012 8.012 7.460 0.552 RESID 29 (T): HA 4.112 4.112 4.254 -0.142 RESID 29 (T): CA 61.661 61.661 64.112 -2.451 RESID 29 (T): CB 70.032 70.032 69.207 0.825 RESID 29 (T): H 7.723 7.723 8.649 -0.926 N HA C CA CB H RESID 3 (E): ----- -0.289 ----- ----- 0.005 0.543 RESID 4 (K): ----- 0.028 ----- 0.103 0.624 0.181 RESID 5 (V): ----- -0.216 ----- -0.754 -0.016 0.021 RESID 6 (A): ----- -0.268 ----- -1.503 0.310 0.284 RESID 7 (Q): ----- -0.048 ----- ----- 1.012 -0.418 RESID 8 (E): ----- -0.261 ----- 0.901 -0.326 0.408 RESID 9 (K): ----- 0.034 ----- 1.191 2.544 -0.673 RESID 10 (G): ----- ----- ----- 0.360 ----- 0.378 RESID 11 (F): ----- -0.621 ----- ----- 0.057 0.366 RESID 12 (L): ----- -0.142 ----- 0.556 0.261 0.529 RESID 13 (Y): ----- 0.070 ----- -0.417 -0.272 0.370 RESID 14 (R): ----- 0.098 ----- 1.769 ----- 0.441 RESID 15 (L): ----- -0.283 ----- 3.483 2.627 0.867 RESID 16 (T): ----- -0.463 ----- 1.584 -5.478 -0.200 RESID 17 (S): ----- -0.068 ----- 0.290 -0.228 -0.772 RESID 18 (R): ----- 0.160 ----- -1.259 0.557 -0.946 RESID 19 (Y): ----- -0.015 ----- -0.858 ----- 0.214 RESID 20 (R): ----- -0.002 ----- -0.050 0.218 0.187 RESID 21 (H): ----- 0.057 ----- -1.411 -1.750 0.268 RESID 22 (Y): ----- -0.205 ----- -0.191 ----- -0.942 RESID 23 (A): ----- 0.021 ----- -0.110 1.237 0.497 RESID 24 (A): ----- 0.074 ----- -0.722 0.107 -0.076 RESID 25 (F): ----- -0.208 ----- -1.947 0.160 0.219 RESID 26 (E): ----- -0.226 ----- -1.472 0.584 -0.317 RESID 27 (R): ----- -0.132 ----- 1.644 1.449 0.585 RESID 28 (A): ----- 0.043 ----- -1.974 0.944 0.552 RESID 29 (T): ----- -0.142 ----- -2.451 0.825 -0.926 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 29 Average Difference: 0.067 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 25 Average Difference: 0.160 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.770 ppm Count: 24 Average Difference: -0.418 +/- 1.756 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 28 Average Difference: -0.061 +/- 0.517 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.526 -0.447 RESID 2 (A): CA 52.826 52.826 51.479 1.347 RESID 2 (A): CB 21.988 21.988 18.447 3.541 RESID 2 (A): H 8.067 8.067 7.434 0.633 RESID 3 (E): HA 4.032 4.032 4.378 -0.346 RESID 3 (E): CB 29.563 29.563 30.302 -0.739 RESID 3 (E): H 8.592 8.592 8.678 -0.086 RESID 4 (K): HA 4.130 4.130 4.435 -0.305 RESID 4 (K): CA 56.839 56.839 57.611 -0.772 RESID 4 (K): CB 32.806 32.806 32.476 0.330 RESID 4 (K): H 8.205 8.205 8.365 -0.160 RESID 5 (V): HA 3.868 3.868 3.734 0.134 RESID 5 (V): CA 62.947 62.947 64.138 -1.191 RESID 5 (V): CB 32.536 32.536 31.295 1.241 RESID 5 (V): H 7.807 7.807 7.865 -0.058 RESID 6 (A): HA 4.078 4.078 4.080 -0.002 RESID 6 (A): CA 53.076 53.076 55.006 -1.930 RESID 6 (A): CB 19.007 19.007 18.526 0.481 RESID 6 (A): H 8.101 8.101 7.778 0.323 RESID 7 (Q): HA 4.072 4.072 4.096 -0.024 RESID 7 (Q): CB 29.413 29.413 28.323 1.090 RESID 7 (Q): H 8.065 8.065 8.349 -0.284 RESID 8 (E): HA 4.080 4.080 3.997 0.083 RESID 8 (E): CA 56.439 56.439 57.114 -0.675 RESID 8 (E): CB 29.553 29.553 29.721 -0.168 RESID 8 (E): H 8.182 8.182 7.600 0.582 RESID 9 (K): HA 4.007 4.007 3.891 0.116 RESID 9 (K): CA 57.773 57.773 56.539 1.234 RESID 9 (K): CB 32.979 32.979 31.257 1.722 RESID 9 (K): H 8.048 8.048 8.684 -0.636 RESID 10 (G): CA 45.562 45.562 44.701 0.861 RESID 10 (G): H 8.305 8.305 7.459 0.846 RESID 11 (F): HA 4.084 4.084 4.489 -0.405 RESID 11 (F): CB 39.831 39.831 39.598 0.233 RESID 11 (F): H 8.761 8.761 8.448 0.313 RESID 12 (L): HA 3.776 3.776 3.982 -0.206 RESID 12 (L): CA 58.112 58.112 57.370 0.742 RESID 12 (L): CB 41.197 41.197 40.915 0.282 RESID 12 (L): H 8.728 8.728 8.144 0.584 RESID 13 (Y): HA 4.042 4.042 4.067 -0.025 RESID 13 (Y): CA 61.091 61.091 61.016 0.075 RESID 13 (Y): CB 37.856 37.856 38.264 -0.408 RESID 13 (Y): H 8.199 8.199 7.906 0.293 RESID 14 (R): HA 3.774 3.774 3.631 0.143 RESID 14 (R): CA 59.719 59.719 57.581 2.138 RESID 14 (R): H 8.047 8.047 7.426 0.621 RESID 15 (L): HA 3.867 3.867 4.181 -0.314 RESID 15 (L): CA 58.118 58.118 54.372 3.746 RESID 15 (L): CB 42.299 42.299 39.430 2.869 RESID 15 (L): H 8.048 8.048 7.276 0.772 RESID 16 (T): HA 4.079 4.079 4.615 -0.536 RESID 16 (T): CA 61.604 61.604 60.071 1.533 RESID 16 (T): CB 66.014 66.014 71.337 -5.323 RESID 16 (T): H 7.825 7.825 7.995 -0.170 RESID 17 (S): HA 3.925 3.925 4.426 -0.501 RESID 17 (S): CA 61.613 61.613 60.151 1.462 RESID 17 (S): CB 62.836 62.836 62.847 -0.011 RESID 17 (S): H 7.824 7.824 8.660 -0.836 RESID 18 (R): HA 3.997 3.997 3.852 0.145 RESID 18 (R): CA 58.150 58.150 57.585 0.565 RESID 18 (R): CB 30.066 30.066 28.944 1.122 RESID 18 (R): H 7.580 7.580 8.146 -0.566 RESID 19 (Y): HA 4.258 4.258 4.414 -0.156 RESID 19 (Y): CA 60.497 60.497 61.401 -0.904 RESID 19 (Y): H 7.816 7.816 7.639 0.177 RESID 20 (R): HA 3.718 3.718 3.670 0.048 RESID 20 (R): CA 58.939 58.939 59.411 -0.472 RESID 20 (R): CB 30.009 30.009 29.753 0.256 RESID 20 (R): H 7.864 7.864 7.709 0.155 RESID 21 (H): HA 4.346 4.346 4.315 0.031 RESID 21 (H): CA 57.378 57.378 59.534 -2.156 RESID 21 (H): CB 28.660 28.660 29.766 -1.106 RESID 21 (H): H 7.900 7.900 7.385 0.515 RESID 22 (Y): HA 4.191 4.191 4.264 -0.073 RESID 22 (Y): CA 59.853 59.853 59.076 0.777 RESID 22 (Y): H 7.680 7.680 7.763 -0.083 RESID 23 (A): HA 3.880 3.880 4.233 -0.353 RESID 23 (A): CA 53.293 53.293 54.058 -0.765 RESID 23 (A): CB 18.596 18.596 17.852 0.744 RESID 23 (A): H 8.030 8.030 7.958 0.072 RESID 24 (A): HA 4.025 4.025 4.120 -0.095 RESID 24 (A): CA 52.985 52.985 54.108 -1.123 RESID 24 (A): CB 18.873 18.873 19.079 -0.206 RESID 24 (A): H 7.390 7.390 7.903 -0.513 RESID 25 (F): HA 4.368 4.368 4.574 -0.206 RESID 25 (F): CA 58.247 58.247 60.302 -2.055 RESID 25 (F): CB 39.360 39.360 39.857 -0.497 RESID 25 (F): H 7.694 7.694 7.621 0.073 RESID 26 (E): HA 4.066 4.066 4.327 -0.261 RESID 26 (E): CA 57.011 57.011 58.840 -1.829 RESID 26 (E): CB 30.081 30.081 29.723 0.358 RESID 26 (E): H 8.068 8.068 8.517 -0.449 RESID 27 (R): HA 4.095 4.095 4.491 -0.396 RESID 27 (R): CA 56.260 56.260 54.926 1.334 RESID 27 (R): CB 30.799 30.799 29.945 0.854 RESID 27 (R): H 7.976 7.976 7.523 0.453 RESID 28 (A): HA 4.171 4.171 4.160 0.011 RESID 28 (A): CA 52.581 52.581 54.398 -1.817 RESID 28 (A): CB 19.382 19.382 18.381 1.001 RESID 28 (A): H 8.012 8.012 7.400 0.612 RESID 29 (T): HA 4.112 4.112 4.201 -0.089 RESID 29 (T): CA 61.661 61.661 63.773 -2.112 RESID 29 (T): CB 70.032 70.032 69.157 0.875 RESID 29 (T): H 7.723 7.723 8.570 -0.847 N HA C CA CB H RESID 3 (E): ----- -0.346 ----- ----- -0.739 -0.086 RESID 4 (K): ----- -0.305 ----- -0.772 0.330 -0.160 RESID 5 (V): ----- 0.134 ----- -1.191 1.241 -0.058 RESID 6 (A): ----- -0.002 ----- -1.930 0.481 0.323 RESID 7 (Q): ----- -0.024 ----- ----- 1.090 -0.284 RESID 8 (E): ----- 0.083 ----- -0.675 -0.168 0.582 RESID 9 (K): ----- 0.116 ----- 1.234 1.722 -0.636 RESID 10 (G): ----- ----- ----- 0.861 ----- 0.846 RESID 11 (F): ----- -0.405 ----- ----- 0.233 0.313 RESID 12 (L): ----- -0.206 ----- 0.742 0.282 0.584 RESID 13 (Y): ----- -0.025 ----- 0.075 -0.408 0.293 RESID 14 (R): ----- 0.143 ----- 2.138 ----- 0.621 RESID 15 (L): ----- -0.314 ----- 3.746 2.869 0.772 RESID 16 (T): ----- -0.536 ----- 1.533 -5.323 -0.170 RESID 17 (S): ----- -0.501 ----- 1.462 -0.011 -0.836 RESID 18 (R): ----- 0.145 ----- 0.565 1.122 -0.566 RESID 19 (Y): ----- -0.156 ----- -0.904 ----- 0.177 RESID 20 (R): ----- 0.048 ----- -0.472 0.256 0.155 RESID 21 (H): ----- 0.031 ----- -2.156 -1.106 0.515 RESID 22 (Y): ----- -0.073 ----- 0.777 ----- -0.083 RESID 23 (A): ----- -0.353 ----- -0.765 0.744 0.072 RESID 24 (A): ----- -0.095 ----- -1.123 -0.206 -0.513 RESID 25 (F): ----- -0.206 ----- -2.055 -0.497 0.073 RESID 26 (E): ----- -0.261 ----- -1.829 0.358 -0.449 RESID 27 (R): ----- -0.396 ----- 1.334 0.854 0.453 RESID 28 (A): ----- 0.011 ----- -1.817 1.001 0.612 RESID 29 (T): ----- -0.089 ----- -2.112 0.875 -0.847 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 29 Average Difference: 0.113 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.543 ppm Count: 25 Average Difference: 0.079 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 24 Average Difference: -0.356 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 28 Average Difference: -0.083 +/- 0.492 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.697 -0.618 RESID 2 (A): CA 52.826 52.826 51.205 1.621 RESID 2 (A): CB 21.988 21.988 21.680 0.308 RESID 2 (A): H 8.067 8.067 7.985 0.082 RESID 3 (E): HA 4.032 4.032 4.292 -0.260 RESID 3 (E): CB 29.563 29.563 30.181 -0.618 RESID 3 (E): H 8.592 8.592 8.230 0.362 RESID 4 (K): HA 4.130 4.130 4.077 0.053 RESID 4 (K): CA 56.839 56.839 58.864 -2.025 RESID 4 (K): CB 32.806 32.806 32.306 0.500 RESID 4 (K): H 8.205 8.205 8.030 0.175 RESID 5 (V): HA 3.868 3.868 4.006 -0.138 RESID 5 (V): CA 62.947 62.947 63.665 -0.718 RESID 5 (V): CB 32.536 32.536 31.867 0.669 RESID 5 (V): H 7.807 7.807 8.316 -0.509 RESID 6 (A): HA 4.078 4.078 4.372 -0.294 RESID 6 (A): CA 53.076 53.076 51.608 1.468 RESID 6 (A): CB 19.007 19.007 17.809 1.198 RESID 6 (A): H 8.101 8.101 8.126 -0.025 RESID 7 (Q): HA 4.072 4.072 4.236 -0.164 RESID 7 (Q): CB 29.413 29.413 29.524 -0.111 RESID 7 (Q): H 8.065 8.065 7.969 0.096 RESID 8 (E): HA 4.080 4.080 4.293 -0.213 RESID 8 (E): CA 56.439 56.439 56.370 0.069 RESID 8 (E): CB 29.553 29.553 29.750 -0.197 RESID 8 (E): H 8.182 8.182 7.648 0.534 RESID 9 (K): HA 4.007 4.007 3.951 0.056 RESID 9 (K): CA 57.773 57.773 56.598 1.175 RESID 9 (K): CB 32.979 32.979 31.353 1.626 RESID 9 (K): H 8.048 8.048 8.872 -0.824 RESID 10 (G): CA 45.562 45.562 45.028 0.534 RESID 10 (G): H 8.305 8.305 7.545 0.760 RESID 11 (F): HA 4.084 4.084 4.467 -0.383 RESID 11 (F): CB 39.831 39.831 39.657 0.174 RESID 11 (F): H 8.761 8.761 8.608 0.153 RESID 12 (L): HA 3.776 3.776 3.882 -0.106 RESID 12 (L): CA 58.112 58.112 57.800 0.312 RESID 12 (L): CB 41.197 41.197 41.272 -0.075 RESID 12 (L): H 8.728 8.728 7.831 0.897 RESID 13 (Y): HA 4.042 4.042 4.063 -0.021 RESID 13 (Y): CA 61.091 61.091 61.024 0.067 RESID 13 (Y): CB 37.856 37.856 38.343 -0.487 RESID 13 (Y): H 8.199 8.199 7.546 0.653 RESID 14 (R): HA 3.774 3.774 3.674 0.100 RESID 14 (R): CA 59.719 59.719 57.620 2.099 RESID 14 (R): H 8.047 8.047 7.534 0.513 RESID 15 (L): HA 3.867 3.867 4.153 -0.286 RESID 15 (L): CA 58.118 58.118 54.153 3.965 RESID 15 (L): CB 42.299 42.299 39.650 2.649 RESID 15 (L): H 8.048 8.048 7.145 0.903 RESID 16 (T): HA 4.079 4.079 4.632 -0.553 RESID 16 (T): CA 61.604 61.604 59.484 2.120 RESID 16 (T): CB 66.014 66.014 72.184 -6.170 RESID 16 (T): H 7.825 7.825 7.797 0.028 RESID 17 (S): HA 3.925 3.925 3.990 -0.065 RESID 17 (S): CA 61.613 61.613 61.841 -0.228 RESID 17 (S): CB 62.836 62.836 63.226 -0.390 RESID 17 (S): H 7.824 7.824 8.954 -1.130 RESID 18 (R): HA 3.997 3.997 3.949 0.048 RESID 18 (R): CA 58.150 58.150 59.134 -0.984 RESID 18 (R): CB 30.066 30.066 29.494 0.572 RESID 18 (R): H 7.580 7.580 8.551 -0.971 RESID 19 (Y): HA 4.258 4.258 4.346 -0.088 RESID 19 (Y): CA 60.497 60.497 61.485 -0.988 RESID 19 (Y): H 7.816 7.816 7.638 0.178 RESID 20 (R): HA 3.718 3.718 3.781 -0.064 RESID 20 (R): CA 58.939 58.939 58.998 -0.059 RESID 20 (R): CB 30.009 30.009 29.615 0.394 RESID 20 (R): H 7.864 7.864 7.880 -0.016 RESID 21 (H): HA 4.346 4.346 4.582 -0.236 RESID 21 (H): CA 57.378 57.378 58.572 -1.194 RESID 21 (H): CB 28.660 28.660 30.947 -2.287 RESID 21 (H): H 7.900 7.900 7.610 0.290 RESID 22 (Y): HA 4.191 4.191 4.370 -0.179 RESID 22 (Y): CA 59.853 59.853 60.505 -0.652 RESID 22 (Y): H 7.680 7.680 8.657 -0.977 RESID 23 (A): HA 3.880 3.880 4.304 -0.424 RESID 23 (A): CA 53.293 53.293 52.349 0.944 RESID 23 (A): CB 18.596 18.596 17.324 1.272 RESID 23 (A): H 8.030 8.030 8.476 -0.446 RESID 24 (A): HA 4.025 4.025 3.950 0.075 RESID 24 (A): CA 52.985 52.985 53.301 -0.316 RESID 24 (A): CB 18.873 18.873 18.518 0.355 RESID 24 (A): H 7.390 7.390 7.873 -0.483 RESID 25 (F): HA 4.368 4.368 4.673 -0.305 RESID 25 (F): CA 58.247 58.247 59.051 -0.804 RESID 25 (F): CB 39.360 39.360 41.048 -1.688 RESID 25 (F): H 7.694 7.694 7.481 0.213 RESID 26 (E): HA 4.066 4.066 4.564 -0.498 RESID 26 (E): CA 57.011 57.011 58.201 -1.190 RESID 26 (E): CB 30.081 30.081 30.381 -0.300 RESID 26 (E): H 8.068 8.068 8.297 -0.229 RESID 27 (R): HA 4.095 4.095 4.762 -0.667 RESID 27 (R): CA 56.260 56.260 55.244 1.016 RESID 27 (R): CB 30.799 30.799 30.797 0.001 RESID 27 (R): H 7.976 7.976 7.729 0.247 RESID 28 (A): HA 4.171 4.171 4.002 0.169 RESID 28 (A): CA 52.581 52.581 54.085 -1.504 RESID 28 (A): CB 19.382 19.382 18.248 1.134 RESID 28 (A): H 8.012 8.012 7.796 0.216 RESID 29 (T): HA 4.112 4.112 4.021 0.091 RESID 29 (T): CA 61.661 61.661 62.247 -0.586 RESID 29 (T): CB 70.032 70.032 68.627 1.405 RESID 29 (T): H 7.723 7.723 7.705 0.018 N HA C CA CB H RESID 3 (E): ----- -0.260 ----- ----- -0.618 0.362 RESID 4 (K): ----- 0.053 ----- -2.025 0.500 0.175 RESID 5 (V): ----- -0.138 ----- -0.718 0.669 -0.509 RESID 6 (A): ----- -0.294 ----- 1.468 1.198 -0.025 RESID 7 (Q): ----- -0.164 ----- ----- -0.111 0.096 RESID 8 (E): ----- -0.213 ----- 0.069 -0.197 0.534 RESID 9 (K): ----- 0.056 ----- 1.175 1.626 -0.824 RESID 10 (G): ----- ----- ----- 0.534 ----- 0.760 RESID 11 (F): ----- -0.383 ----- ----- 0.174 0.153 RESID 12 (L): ----- -0.106 ----- 0.312 -0.075 0.897 RESID 13 (Y): ----- -0.021 ----- 0.067 -0.487 0.653 RESID 14 (R): ----- 0.100 ----- 2.099 ----- 0.513 RESID 15 (L): ----- -0.286 ----- 3.965 2.649 0.903 RESID 16 (T): ----- -0.553 ----- 2.120 -6.170 0.028 RESID 17 (S): ----- -0.065 ----- -0.228 -0.390 -1.130 RESID 18 (R): ----- 0.048 ----- -0.984 0.572 -0.971 RESID 19 (Y): ----- -0.088 ----- -0.988 ----- 0.178 RESID 20 (R): ----- -0.064 ----- -0.059 0.394 -0.016 RESID 21 (H): ----- -0.236 ----- -1.194 -2.287 0.290 RESID 22 (Y): ----- -0.179 ----- -0.652 ----- -0.977 RESID 23 (A): ----- -0.424 ----- 0.944 1.272 -0.446 RESID 24 (A): ----- 0.075 ----- -0.316 0.355 -0.483 RESID 25 (F): ----- -0.305 ----- -0.804 -1.688 0.213 RESID 26 (E): ----- -0.498 ----- -1.190 -0.300 -0.229 RESID 27 (R): ----- -0.667 ----- 1.016 0.001 0.247 RESID 28 (A): ----- 0.169 ----- -1.504 1.134 0.216 RESID 29 (T): ----- 0.091 ----- -0.586 1.405 0.018 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 29 Average Difference: 0.143 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 25 Average Difference: -0.166 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 24 Average Difference: 0.003 +/- 1.674 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 28 Average Difference: -0.025 +/- 0.552 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 3.858 0.221 RESID 2 (A): CA 52.826 52.826 53.241 -0.415 RESID 2 (A): CB 21.988 21.988 18.285 3.703 RESID 2 (A): H 8.067 8.067 7.646 0.421 RESID 3 (E): HA 4.032 4.032 4.275 -0.243 RESID 3 (E): CB 29.563 29.563 30.382 -0.819 RESID 3 (E): H 8.592 8.592 8.460 0.132 RESID 4 (K): HA 4.130 4.130 4.385 -0.255 RESID 4 (K): CA 56.839 56.839 57.045 -0.206 RESID 4 (K): CB 32.806 32.806 32.966 -0.160 RESID 4 (K): H 8.205 8.205 7.878 0.327 RESID 5 (V): HA 3.868 3.868 3.835 0.033 RESID 5 (V): CA 62.947 62.947 65.207 -2.260 RESID 5 (V): CB 32.536 32.536 31.559 0.977 RESID 5 (V): H 7.807 7.807 7.702 0.105 RESID 6 (A): HA 4.078 4.078 4.098 -0.020 RESID 6 (A): CA 53.076 53.076 55.426 -2.350 RESID 6 (A): CB 19.007 19.007 18.126 0.881 RESID 6 (A): H 8.101 8.101 8.096 0.005 RESID 7 (Q): HA 4.072 4.072 3.970 0.102 RESID 7 (Q): CB 29.413 29.413 27.797 1.615 RESID 7 (Q): H 8.065 8.065 8.550 -0.485 RESID 8 (E): HA 4.080 4.080 4.096 -0.016 RESID 8 (E): CA 56.439 56.439 58.134 -1.695 RESID 8 (E): CB 29.553 29.553 29.527 0.025 RESID 8 (E): H 8.182 8.182 7.672 0.510 RESID 9 (K): HA 4.007 4.007 3.954 0.053 RESID 9 (K): CA 57.773 57.773 57.541 0.232 RESID 9 (K): CB 32.979 32.979 32.596 0.383 RESID 9 (K): H 8.048 8.048 7.642 0.406 RESID 10 (G): CA 45.562 45.562 44.878 0.684 RESID 10 (G): H 8.305 8.305 7.572 0.733 RESID 11 (F): HA 4.084 4.084 4.569 -0.485 RESID 11 (F): CB 39.831 39.831 39.482 0.349 RESID 11 (F): H 8.761 8.761 8.437 0.324 RESID 12 (L): HA 3.776 3.776 3.774 0.002 RESID 12 (L): CA 58.112 58.112 57.506 0.606 RESID 12 (L): CB 41.197 41.197 40.919 0.279 RESID 12 (L): H 8.728 8.728 8.095 0.633 RESID 13 (Y): HA 4.042 4.042 4.083 -0.041 RESID 13 (Y): CA 61.091 61.091 61.045 0.046 RESID 13 (Y): CB 37.856 37.856 38.125 -0.269 RESID 13 (Y): H 8.199 8.199 8.160 0.039 RESID 14 (R): HA 3.774 3.774 3.695 0.079 RESID 14 (R): CA 59.719 59.719 57.570 2.149 RESID 14 (R): H 8.047 8.047 7.884 0.163 RESID 15 (L): HA 3.867 3.867 4.112 -0.245 RESID 15 (L): CA 58.118 58.118 54.744 3.374 RESID 15 (L): CB 42.299 42.299 39.788 2.510 RESID 15 (L): H 8.048 8.048 7.144 0.904 RESID 16 (T): HA 4.079 4.079 4.491 -0.412 RESID 16 (T): CA 61.604 61.604 60.139 1.464 RESID 16 (T): CB 66.014 66.014 71.416 -5.402 RESID 16 (T): H 7.825 7.825 8.062 -0.237 RESID 17 (S): HA 3.925 3.925 4.133 -0.208 RESID 17 (S): CA 61.613 61.613 60.978 0.635 RESID 17 (S): CB 62.836 62.836 62.903 -0.067 RESID 17 (S): H 7.824 7.824 8.528 -0.704 RESID 18 (R): HA 3.997 3.997 3.665 0.332 RESID 18 (R): CA 58.150 58.150 59.064 -0.914 RESID 18 (R): CB 30.066 30.066 29.415 0.651 RESID 18 (R): H 7.580 7.580 8.368 -0.788 RESID 19 (Y): HA 4.258 4.258 4.401 -0.143 RESID 19 (Y): CA 60.497 60.497 61.430 -0.933 RESID 19 (Y): H 7.816 7.816 7.591 0.225 RESID 20 (R): HA 3.718 3.718 3.631 0.087 RESID 20 (R): CA 58.939 58.939 59.326 -0.387 RESID 20 (R): CB 30.009 30.009 29.929 0.080 RESID 20 (R): H 7.864 7.864 7.600 0.264 RESID 21 (H): HA 4.346 4.346 4.349 -0.003 RESID 21 (H): CA 57.378 57.378 58.121 -0.743 RESID 21 (H): CB 28.660 28.660 29.910 -1.250 RESID 21 (H): H 7.900 7.900 7.911 -0.011 RESID 22 (Y): HA 4.191 4.191 4.323 -0.132 RESID 22 (Y): CA 59.853 59.853 60.055 -0.202 RESID 22 (Y): H 7.680 7.680 8.571 -0.891 RESID 23 (A): HA 3.880 3.880 4.526 -0.646 RESID 23 (A): CA 53.293 53.293 51.996 1.297 RESID 23 (A): CB 18.596 18.596 17.426 1.170 RESID 23 (A): H 8.030 8.030 8.381 -0.351 RESID 24 (A): HA 4.025 4.025 3.997 0.028 RESID 24 (A): CA 52.985 52.985 53.545 -0.561 RESID 24 (A): CB 18.873 18.873 18.668 0.205 RESID 24 (A): H 7.390 7.390 7.873 -0.483 RESID 25 (F): HA 4.368 4.368 4.699 -0.331 RESID 25 (F): CA 58.247 58.247 58.986 -0.739 RESID 25 (F): CB 39.360 39.360 40.827 -1.467 RESID 25 (F): H 7.694 7.694 7.491 0.203 RESID 26 (E): HA 4.066 4.066 4.590 -0.524 RESID 26 (E): CA 57.011 57.011 58.209 -1.198 RESID 26 (E): CB 30.081 30.081 30.349 -0.268 RESID 26 (E): H 8.068 8.068 8.183 -0.115 RESID 27 (R): HA 4.095 4.095 4.731 -0.636 RESID 27 (R): CA 56.260 56.260 55.029 1.231 RESID 27 (R): CB 30.799 30.799 30.539 0.260 RESID 27 (R): H 7.976 7.976 7.737 0.239 RESID 28 (A): HA 4.171 4.171 4.051 0.120 RESID 28 (A): CA 52.581 52.581 54.404 -1.823 RESID 28 (A): CB 19.382 19.382 18.219 1.163 RESID 28 (A): H 8.012 8.012 7.829 0.183 RESID 29 (T): HA 4.112 4.112 4.141 -0.029 RESID 29 (T): CA 61.661 61.661 62.340 -0.679 RESID 29 (T): CB 70.032 70.032 68.672 1.360 RESID 29 (T): H 7.723 7.723 7.719 0.004 N HA C CA CB H RESID 3 (E): ----- -0.243 ----- ----- -0.819 0.132 RESID 4 (K): ----- -0.255 ----- -0.206 -0.160 0.327 RESID 5 (V): ----- 0.033 ----- -2.260 0.977 0.105 RESID 6 (A): ----- -0.020 ----- -2.350 0.881 0.005 RESID 7 (Q): ----- 0.102 ----- ----- 1.615 -0.485 RESID 8 (E): ----- -0.016 ----- -1.695 0.025 0.510 RESID 9 (K): ----- 0.053 ----- 0.232 0.383 0.406 RESID 10 (G): ----- ----- ----- 0.684 ----- 0.733 RESID 11 (F): ----- -0.485 ----- ----- 0.349 0.324 RESID 12 (L): ----- 0.002 ----- 0.606 0.279 0.633 RESID 13 (Y): ----- -0.041 ----- 0.046 -0.269 0.039 RESID 14 (R): ----- 0.079 ----- 2.149 ----- 0.163 RESID 15 (L): ----- -0.245 ----- 3.374 2.510 0.904 RESID 16 (T): ----- -0.412 ----- 1.464 -5.402 -0.237 RESID 17 (S): ----- -0.208 ----- 0.635 -0.067 -0.704 RESID 18 (R): ----- 0.332 ----- -0.914 0.651 -0.788 RESID 19 (Y): ----- -0.143 ----- -0.933 ----- 0.225 RESID 20 (R): ----- 0.087 ----- -0.387 0.080 0.264 RESID 21 (H): ----- -0.003 ----- -0.743 -1.250 -0.011 RESID 22 (Y): ----- -0.132 ----- -0.202 ----- -0.891 RESID 23 (A): ----- -0.646 ----- 1.297 1.170 -0.351 RESID 24 (A): ----- 0.028 ----- -0.561 0.205 -0.483 RESID 25 (F): ----- -0.331 ----- -0.739 -1.467 0.203 RESID 26 (E): ----- -0.524 ----- -1.198 -0.268 -0.115 RESID 27 (R): ----- -0.636 ----- 1.231 0.260 0.239 RESID 28 (A): ----- 0.120 ----- -1.823 1.163 0.183 RESID 29 (T): ----- -0.029 ----- -0.679 1.360 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 29 Average Difference: 0.110 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 25 Average Difference: 0.135 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 24 Average Difference: -0.246 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 28 Average Difference: -0.063 +/- 0.445 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.627 -0.548 RESID 2 (A): CA 52.826 52.826 51.700 1.126 RESID 2 (A): CB 21.988 21.988 20.626 1.362 RESID 2 (A): H 8.067 8.067 7.770 0.297 RESID 3 (E): HA 4.032 4.032 4.610 -0.578 RESID 3 (E): CB 29.563 29.563 31.116 -1.553 RESID 3 (E): H 8.592 8.592 8.631 -0.039 RESID 4 (K): HA 4.130 4.130 4.438 -0.308 RESID 4 (K): CA 56.839 56.839 56.777 0.062 RESID 4 (K): CB 32.806 32.806 33.182 -0.376 RESID 4 (K): H 8.205 8.205 8.280 -0.075 RESID 5 (V): HA 3.868 3.868 4.323 -0.455 RESID 5 (V): CA 62.947 62.947 61.380 1.567 RESID 5 (V): CB 32.536 32.536 33.056 -0.520 RESID 5 (V): H 7.807 7.807 7.629 0.178 RESID 6 (A): HA 4.078 4.078 4.346 -0.268 RESID 6 (A): CA 53.076 53.076 53.514 -0.438 RESID 6 (A): CB 19.007 19.007 19.152 -0.145 RESID 6 (A): H 8.101 8.101 7.619 0.482 RESID 7 (Q): HA 4.072 4.072 4.213 -0.141 RESID 7 (Q): CB 29.413 29.413 28.155 1.258 RESID 7 (Q): H 8.065 8.065 8.459 -0.394 RESID 8 (E): HA 4.080 4.080 4.118 -0.038 RESID 8 (E): CA 56.439 56.439 56.861 -0.422 RESID 8 (E): CB 29.553 29.553 29.556 -0.003 RESID 8 (E): H 8.182 8.182 7.991 0.191 RESID 9 (K): HA 4.007 4.007 3.942 0.065 RESID 9 (K): CA 57.773 57.773 56.546 1.227 RESID 9 (K): CB 32.979 32.979 30.587 2.392 RESID 9 (K): H 8.048 8.048 8.738 -0.690 RESID 10 (G): CA 45.562 45.562 45.010 0.552 RESID 10 (G): H 8.305 8.305 7.585 0.720 RESID 11 (F): HA 4.084 4.084 4.549 -0.465 RESID 11 (F): CB 39.831 39.831 39.577 0.254 RESID 11 (F): H 8.761 8.761 8.469 0.292 RESID 12 (L): HA 3.776 3.776 3.935 -0.159 RESID 12 (L): CA 58.112 58.112 57.477 0.634 RESID 12 (L): CB 41.197 41.197 40.808 0.389 RESID 12 (L): H 8.728 8.728 8.148 0.580 RESID 13 (Y): HA 4.042 4.042 3.923 0.119 RESID 13 (Y): CA 61.091 61.091 61.469 -0.379 RESID 13 (Y): CB 37.856 37.856 38.158 -0.302 RESID 13 (Y): H 8.199 8.199 7.733 0.466 RESID 14 (R): HA 3.774 3.774 3.566 0.208 RESID 14 (R): CA 59.719 59.719 57.540 2.179 RESID 14 (R): H 8.047 8.047 7.483 0.564 RESID 15 (L): HA 3.867 3.867 4.116 -0.249 RESID 15 (L): CA 58.118 58.118 54.045 4.073 RESID 15 (L): CB 42.299 42.299 39.529 2.770 RESID 15 (L): H 8.048 8.048 7.148 0.900 RESID 16 (T): HA 4.079 4.079 4.557 -0.478 RESID 16 (T): CA 61.604 61.604 59.487 2.117 RESID 16 (T): CB 66.014 66.014 71.636 -5.622 RESID 16 (T): H 7.825 7.825 7.738 0.087 RESID 17 (S): HA 3.925 3.925 3.882 0.043 RESID 17 (S): CA 61.613 61.613 61.304 0.309 RESID 17 (S): CB 62.836 62.836 63.069 -0.233 RESID 17 (S): H 7.824 7.824 8.675 -0.851 RESID 18 (R): HA 3.997 3.997 3.857 0.140 RESID 18 (R): CA 58.150 58.150 59.461 -1.310 RESID 18 (R): CB 30.066 30.066 29.500 0.566 RESID 18 (R): H 7.580 7.580 8.529 -0.949 RESID 19 (Y): HA 4.258 4.258 4.089 0.169 RESID 19 (Y): CA 60.497 60.497 61.229 -0.732 RESID 19 (Y): H 7.816 7.816 7.591 0.225 RESID 20 (R): HA 3.718 3.718 3.756 -0.038 RESID 20 (R): CA 58.939 58.939 59.497 -0.558 RESID 20 (R): CB 30.009 30.009 29.866 0.143 RESID 20 (R): H 7.864 7.864 7.934 -0.070 RESID 21 (H): HA 4.346 4.346 4.215 0.131 RESID 21 (H): CA 57.378 57.378 59.050 -1.672 RESID 21 (H): CB 28.660 28.660 29.704 -1.044 RESID 21 (H): H 7.900 7.900 8.005 -0.105 RESID 22 (Y): HA 4.191 4.191 4.536 -0.345 RESID 22 (Y): CA 59.853 59.853 60.101 -0.248 RESID 22 (Y): H 7.680 7.680 8.076 -0.396 RESID 23 (A): HA 3.880 3.880 4.095 -0.215 RESID 23 (A): CA 53.293 53.293 53.593 -0.300 RESID 23 (A): CB 18.596 18.596 17.476 1.120 RESID 23 (A): H 8.030 8.030 7.765 0.265 RESID 24 (A): HA 4.025 4.025 3.993 0.032 RESID 24 (A): CA 52.985 52.985 53.713 -0.728 RESID 24 (A): CB 18.873 18.873 18.549 0.324 RESID 24 (A): H 7.390 7.390 7.676 -0.286 RESID 25 (F): HA 4.368 4.368 4.720 -0.352 RESID 25 (F): CA 58.247 58.247 60.140 -1.893 RESID 25 (F): CB 39.360 39.360 39.734 -0.374 RESID 25 (F): H 7.694 7.694 7.577 0.117 RESID 26 (E): HA 4.066 4.066 4.309 -0.243 RESID 26 (E): CA 57.011 57.011 58.755 -1.744 RESID 26 (E): CB 30.081 30.081 29.624 0.457 RESID 26 (E): H 8.068 8.068 8.584 -0.516 RESID 27 (R): HA 4.095 4.095 4.555 -0.460 RESID 27 (R): CA 56.260 56.260 53.758 2.502 RESID 27 (R): CB 30.799 30.799 28.985 1.814 RESID 27 (R): H 7.976 7.976 7.673 0.303 RESID 28 (A): HA 4.171 4.171 4.066 0.105 RESID 28 (A): CA 52.581 52.581 54.554 -1.973 RESID 28 (A): CB 19.382 19.382 18.478 0.904 RESID 28 (A): H 8.012 8.012 7.420 0.592 RESID 29 (T): HA 4.112 4.112 4.173 -0.061 RESID 29 (T): CA 61.661 61.661 64.240 -2.579 RESID 29 (T): CB 70.032 70.032 69.224 0.808 RESID 29 (T): H 7.723 7.723 8.521 -0.798 N HA C CA CB H RESID 3 (E): ----- -0.578 ----- ----- -1.553 -0.039 RESID 4 (K): ----- -0.308 ----- 0.062 -0.376 -0.075 RESID 5 (V): ----- -0.455 ----- 1.567 -0.520 0.178 RESID 6 (A): ----- -0.268 ----- -0.438 -0.145 0.482 RESID 7 (Q): ----- -0.141 ----- ----- 1.258 -0.394 RESID 8 (E): ----- -0.038 ----- -0.422 -0.003 0.191 RESID 9 (K): ----- 0.065 ----- 1.227 2.392 -0.690 RESID 10 (G): ----- ----- ----- 0.552 ----- 0.720 RESID 11 (F): ----- -0.465 ----- ----- 0.254 0.292 RESID 12 (L): ----- -0.159 ----- 0.634 0.389 0.580 RESID 13 (Y): ----- 0.119 ----- -0.379 -0.302 0.466 RESID 14 (R): ----- 0.208 ----- 2.179 ----- 0.564 RESID 15 (L): ----- -0.249 ----- 4.073 2.770 0.900 RESID 16 (T): ----- -0.478 ----- 2.117 -5.622 0.087 RESID 17 (S): ----- 0.043 ----- 0.309 -0.233 -0.851 RESID 18 (R): ----- 0.140 ----- -1.310 0.566 -0.949 RESID 19 (Y): ----- 0.169 ----- -0.732 ----- 0.225 RESID 20 (R): ----- -0.038 ----- -0.558 0.143 -0.070 RESID 21 (H): ----- 0.131 ----- -1.672 -1.044 -0.105 RESID 22 (Y): ----- -0.345 ----- -0.248 ----- -0.396 RESID 23 (A): ----- -0.215 ----- -0.300 1.120 0.265 RESID 24 (A): ----- 0.032 ----- -0.728 0.324 -0.286 RESID 25 (F): ----- -0.352 ----- -1.893 -0.374 0.117 RESID 26 (E): ----- -0.243 ----- -1.744 0.457 -0.516 RESID 27 (R): ----- -0.460 ----- 2.502 1.814 0.303 RESID 28 (A): ----- 0.105 ----- -1.973 0.904 0.592 RESID 29 (T): ----- -0.061 ----- -2.579 0.808 -0.798 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 29 Average Difference: 0.124 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 25 Average Difference: -0.055 +/- 1.604 ppm DATA CS_STAT_INFO CB RMS: 1.575 ppm Count: 24 Average Difference: -0.183 +/- 1.598 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 28 Average Difference: -0.039 +/- 0.496 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.601 -0.522 RESID 2 (A): CA 52.826 52.826 51.626 1.200 RESID 2 (A): CB 21.988 21.988 20.763 1.225 RESID 2 (A): H 8.067 8.067 7.635 0.432 RESID 3 (E): HA 4.032 4.032 4.380 -0.348 RESID 3 (E): CB 29.563 29.563 30.397 -0.834 RESID 3 (E): H 8.592 8.592 8.800 -0.208 RESID 4 (K): HA 4.130 4.130 4.369 -0.239 RESID 4 (K): CA 56.839 56.839 56.923 -0.084 RESID 4 (K): CB 32.806 32.806 32.918 -0.112 RESID 4 (K): H 8.205 8.205 8.132 0.073 RESID 5 (V): HA 3.868 3.868 3.653 0.215 RESID 5 (V): CA 62.947 62.947 64.749 -1.802 RESID 5 (V): CB 32.536 32.536 31.756 0.780 RESID 5 (V): H 7.807 7.807 7.776 0.031 RESID 6 (A): HA 4.078 4.078 4.199 -0.121 RESID 6 (A): CA 53.076 53.076 53.618 -0.542 RESID 6 (A): CB 19.007 19.007 19.107 -0.100 RESID 6 (A): H 8.101 8.101 7.619 0.482 RESID 7 (Q): HA 4.072 4.072 4.062 0.010 RESID 7 (Q): CB 29.413 29.413 27.907 1.506 RESID 7 (Q): H 8.065 8.065 7.641 0.424 RESID 8 (E): HA 4.080 4.080 4.062 0.018 RESID 8 (E): CA 56.439 56.439 58.255 -1.816 RESID 8 (E): CB 29.553 29.553 29.909 -0.356 RESID 8 (E): H 8.182 8.182 8.178 0.004 RESID 9 (K): HA 4.007 4.007 4.441 -0.434 RESID 9 (K): CA 57.773 57.773 56.352 1.421 RESID 9 (K): CB 32.979 32.979 35.025 -2.046 RESID 9 (K): H 8.048 8.048 7.283 0.765 RESID 10 (G): CA 45.562 45.562 45.364 0.199 RESID 10 (G): H 8.305 8.305 7.503 0.802 RESID 11 (F): HA 4.084 4.084 4.540 -0.456 RESID 11 (F): CB 39.831 39.831 39.474 0.357 RESID 11 (F): H 8.761 8.761 8.418 0.343 RESID 12 (L): HA 3.776 3.776 3.896 -0.120 RESID 12 (L): CA 58.112 58.112 57.867 0.245 RESID 12 (L): CB 41.197 41.197 41.056 0.141 RESID 12 (L): H 8.728 8.728 8.134 0.594 RESID 13 (Y): HA 4.042 4.042 4.061 -0.019 RESID 13 (Y): CA 61.091 61.091 61.074 0.017 RESID 13 (Y): CB 37.856 37.856 38.158 -0.302 RESID 13 (Y): H 8.199 8.199 8.263 -0.064 RESID 14 (R): HA 3.774 3.774 3.726 0.048 RESID 14 (R): CA 59.719 59.719 57.443 2.276 RESID 14 (R): H 8.047 8.047 7.608 0.439 RESID 15 (L): HA 3.867 3.867 4.164 -0.297 RESID 15 (L): CA 58.118 58.118 54.543 3.575 RESID 15 (L): CB 42.299 42.299 39.546 2.753 RESID 15 (L): H 8.048 8.048 7.240 0.808 RESID 16 (T): HA 4.079 4.079 4.555 -0.476 RESID 16 (T): CA 61.604 61.604 59.919 1.685 RESID 16 (T): CB 66.014 66.014 71.769 -5.755 RESID 16 (T): H 7.825 7.825 8.069 -0.244 RESID 17 (S): HA 3.925 3.925 4.232 -0.307 RESID 17 (S): CA 61.613 61.613 61.311 0.302 RESID 17 (S): CB 62.836 62.836 63.079 -0.243 RESID 17 (S): H 7.824 7.824 8.875 -1.051 RESID 18 (R): HA 3.997 3.997 4.053 -0.056 RESID 18 (R): CA 58.150 58.150 58.965 -0.815 RESID 18 (R): CB 30.066 30.066 29.513 0.553 RESID 18 (R): H 7.580 7.580 8.128 -0.548 RESID 19 (Y): HA 4.258 4.258 4.454 -0.196 RESID 19 (Y): CA 60.497 60.497 61.820 -1.323 RESID 19 (Y): H 7.816 7.816 7.689 0.127 RESID 20 (R): HA 3.718 3.718 3.821 -0.103 RESID 20 (R): CA 58.939 58.939 59.380 -0.441 RESID 20 (R): CB 30.009 30.009 29.922 0.088 RESID 20 (R): H 7.864 7.864 8.054 -0.190 RESID 21 (H): HA 4.346 4.346 4.467 -0.121 RESID 21 (H): CA 57.378 57.378 58.219 -0.842 RESID 21 (H): CB 28.660 28.660 30.045 -1.385 RESID 21 (H): H 7.900 7.900 7.711 0.189 RESID 22 (Y): HA 4.191 4.191 4.228 -0.037 RESID 22 (Y): CA 59.853 59.853 60.974 -1.121 RESID 22 (Y): H 7.680 7.680 7.817 -0.137 RESID 23 (A): HA 3.880 3.880 4.193 -0.313 RESID 23 (A): CA 53.293 53.293 55.003 -1.710 RESID 23 (A): CB 18.596 18.596 17.856 0.740 RESID 23 (A): H 8.030 8.030 8.274 -0.244 RESID 24 (A): HA 4.025 4.025 4.242 -0.217 RESID 24 (A): CA 52.985 52.985 53.931 -0.946 RESID 24 (A): CB 18.873 18.873 18.900 -0.027 RESID 24 (A): H 7.390 7.390 7.762 -0.372 RESID 25 (F): HA 4.368 4.368 4.821 -0.453 RESID 25 (F): CA 58.247 58.247 58.716 -0.469 RESID 25 (F): CB 39.360 39.360 41.188 -1.828 RESID 25 (F): H 7.694 7.694 8.079 -0.385 RESID 26 (E): HA 4.066 4.066 4.685 -0.619 RESID 26 (E): CA 57.011 57.011 57.661 -0.650 RESID 26 (E): CB 30.081 30.081 32.080 -1.999 RESID 26 (E): H 8.068 8.068 8.168 -0.100 RESID 27 (R): HA 4.095 4.095 4.722 -0.627 RESID 27 (R): CA 56.260 56.260 56.170 0.090 RESID 27 (R): CB 30.799 30.799 30.303 0.496 RESID 27 (R): H 7.976 7.976 8.401 -0.425 RESID 28 (A): HA 4.171 4.171 4.098 0.073 RESID 28 (A): CA 52.581 52.581 54.236 -1.655 RESID 28 (A): CB 19.382 19.382 18.089 1.293 RESID 28 (A): H 8.012 8.012 8.048 -0.036 RESID 29 (T): HA 4.112 4.112 4.156 -0.044 RESID 29 (T): CA 61.661 61.661 62.315 -0.654 RESID 29 (T): CB 70.032 70.032 68.912 1.120 RESID 29 (T): H 7.723 7.723 7.665 0.058 N HA C CA CB H RESID 3 (E): ----- -0.348 ----- ----- -0.834 -0.208 RESID 4 (K): ----- -0.239 ----- -0.084 -0.112 0.073 RESID 5 (V): ----- 0.215 ----- -1.802 0.780 0.031 RESID 6 (A): ----- -0.121 ----- -0.542 -0.100 0.482 RESID 7 (Q): ----- 0.010 ----- ----- 1.506 0.424 RESID 8 (E): ----- 0.018 ----- -1.816 -0.356 0.004 RESID 9 (K): ----- -0.434 ----- 1.421 -2.046 0.765 RESID 10 (G): ----- ----- ----- 0.199 ----- 0.802 RESID 11 (F): ----- -0.456 ----- ----- 0.357 0.343 RESID 12 (L): ----- -0.120 ----- 0.245 0.141 0.594 RESID 13 (Y): ----- -0.019 ----- 0.017 -0.302 -0.064 RESID 14 (R): ----- 0.048 ----- 2.276 ----- 0.439 RESID 15 (L): ----- -0.297 ----- 3.575 2.753 0.808 RESID 16 (T): ----- -0.476 ----- 1.685 -5.755 -0.244 RESID 17 (S): ----- -0.307 ----- 0.302 -0.243 -1.051 RESID 18 (R): ----- -0.056 ----- -0.815 0.553 -0.548 RESID 19 (Y): ----- -0.196 ----- -1.323 ----- 0.127 RESID 20 (R): ----- -0.103 ----- -0.441 0.088 -0.190 RESID 21 (H): ----- -0.121 ----- -0.842 -1.385 0.189 RESID 22 (Y): ----- -0.037 ----- -1.121 ----- -0.137 RESID 23 (A): ----- -0.313 ----- -1.710 0.740 -0.244 RESID 24 (A): ----- -0.217 ----- -0.946 -0.027 -0.372 RESID 25 (F): ----- -0.453 ----- -0.469 -1.828 -0.385 RESID 26 (E): ----- -0.619 ----- -0.650 -1.999 -0.100 RESID 27 (R): ----- -0.627 ----- 0.090 0.496 -0.425 RESID 28 (A): ----- 0.073 ----- -1.655 1.293 -0.036 RESID 29 (T): ----- -0.044 ----- -0.654 1.120 0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 29 Average Difference: 0.201 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 25 Average Difference: 0.154 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 24 Average Difference: 0.164 +/- 1.656 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 28 Average Difference: -0.056 +/- 0.440 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.358 -0.279 RESID 2 (A): CA 52.826 52.826 51.944 0.882 RESID 2 (A): CB 21.988 21.988 18.946 3.042 RESID 2 (A): H 8.067 8.067 7.661 0.406 RESID 3 (E): HA 4.032 4.032 4.067 -0.035 RESID 3 (E): CB 29.563 29.563 29.587 -0.024 RESID 3 (E): H 8.592 8.592 8.984 -0.392 RESID 4 (K): HA 4.130 4.130 4.243 -0.113 RESID 4 (K): CA 56.839 56.839 58.514 -1.675 RESID 4 (K): CB 32.806 32.806 32.450 0.356 RESID 4 (K): H 8.205 8.205 8.154 0.051 RESID 5 (V): HA 3.868 3.868 4.289 -0.421 RESID 5 (V): CA 62.947 62.947 61.468 1.479 RESID 5 (V): CB 32.536 32.536 30.265 2.271 RESID 5 (V): H 7.807 7.807 7.563 0.244 RESID 6 (A): HA 4.078 4.078 4.577 -0.499 RESID 6 (A): CA 53.076 53.076 53.087 -0.011 RESID 6 (A): CB 19.007 19.007 20.313 -1.306 RESID 6 (A): H 8.101 8.101 7.958 0.143 RESID 7 (Q): HA 4.072 4.072 4.599 -0.527 RESID 7 (Q): CB 29.413 29.413 29.757 -0.344 RESID 7 (Q): H 8.065 8.065 8.461 -0.396 RESID 8 (E): HA 4.080 4.080 4.005 0.075 RESID 8 (E): CA 56.439 56.439 59.048 -2.609 RESID 8 (E): CB 29.553 29.553 29.205 0.348 RESID 8 (E): H 8.182 8.182 8.512 -0.330 RESID 9 (K): HA 4.007 4.007 4.287 -0.280 RESID 9 (K): CA 57.773 57.773 56.470 1.303 RESID 9 (K): CB 32.979 32.979 33.079 -0.100 RESID 9 (K): H 8.048 8.048 7.864 0.184 RESID 10 (G): CA 45.562 45.562 44.660 0.902 RESID 10 (G): H 8.305 8.305 7.156 1.149 RESID 11 (F): HA 4.084 4.084 4.388 -0.304 RESID 11 (F): CB 39.831 39.831 39.481 0.350 RESID 11 (F): H 8.761 8.761 8.611 0.150 RESID 12 (L): HA 3.776 3.776 3.773 0.003 RESID 12 (L): CA 58.112 58.112 57.548 0.564 RESID 12 (L): CB 41.197 41.197 40.755 0.442 RESID 12 (L): H 8.728 8.728 8.114 0.614 RESID 13 (Y): HA 4.042 4.042 4.079 -0.037 RESID 13 (Y): CA 61.091 61.091 60.793 0.298 RESID 13 (Y): CB 37.856 37.856 38.042 -0.186 RESID 13 (Y): H 8.199 8.199 8.105 0.094 RESID 14 (R): HA 3.774 3.774 3.566 0.208 RESID 14 (R): CA 59.719 59.719 57.684 2.035 RESID 14 (R): H 8.047 8.047 7.650 0.397 RESID 15 (L): HA 3.867 3.867 4.140 -0.273 RESID 15 (L): CA 58.118 58.118 54.428 3.690 RESID 15 (L): CB 42.299 42.299 39.534 2.765 RESID 15 (L): H 8.048 8.048 7.099 0.949 RESID 16 (T): HA 4.079 4.079 4.481 -0.402 RESID 16 (T): CA 61.604 61.604 59.794 1.810 RESID 16 (T): CB 66.014 66.014 72.031 -6.017 RESID 16 (T): H 7.825 7.825 8.007 -0.182 RESID 17 (S): HA 3.925 3.925 3.921 0.004 RESID 17 (S): CA 61.613 61.613 61.133 0.479 RESID 17 (S): CB 62.836 62.836 62.928 -0.092 RESID 17 (S): H 7.824 7.824 8.703 -0.879 RESID 18 (R): HA 3.997 3.997 3.703 0.294 RESID 18 (R): CA 58.150 58.150 59.071 -0.921 RESID 18 (R): CB 30.066 30.066 29.508 0.558 RESID 18 (R): H 7.580 7.580 8.311 -0.731 RESID 19 (Y): HA 4.258 4.258 4.425 -0.167 RESID 19 (Y): CA 60.497 60.497 61.329 -0.832 RESID 19 (Y): H 7.816 7.816 7.489 0.327 RESID 20 (R): HA 3.718 3.718 3.849 -0.131 RESID 20 (R): CA 58.939 58.939 59.513 -0.574 RESID 20 (R): CB 30.009 30.009 29.982 0.027 RESID 20 (R): H 7.864 7.864 8.518 -0.654 RESID 21 (H): HA 4.346 4.346 4.515 -0.169 RESID 21 (H): CA 57.378 57.378 57.831 -0.453 RESID 21 (H): CB 28.660 28.660 29.452 -0.792 RESID 21 (H): H 7.900 7.900 7.706 0.194 RESID 22 (Y): HA 4.191 4.191 4.356 -0.165 RESID 22 (Y): CA 59.853 59.853 60.694 -0.841 RESID 22 (Y): H 7.680 7.680 8.039 -0.359 RESID 23 (A): HA 3.880 3.880 3.937 -0.057 RESID 23 (A): CA 53.293 53.293 54.842 -1.549 RESID 23 (A): CB 18.596 18.596 17.523 1.073 RESID 23 (A): H 8.030 8.030 8.165 -0.135 RESID 24 (A): HA 4.025 4.025 4.241 -0.216 RESID 24 (A): CA 52.985 52.985 53.750 -0.765 RESID 24 (A): CB 18.873 18.873 18.913 -0.040 RESID 24 (A): H 7.390 7.390 7.809 -0.419 RESID 25 (F): HA 4.368 4.368 4.819 -0.451 RESID 25 (F): CA 58.247 58.247 58.701 -0.454 RESID 25 (F): CB 39.360 39.360 41.231 -1.871 RESID 25 (F): H 7.694 7.694 8.099 -0.405 RESID 26 (E): HA 4.066 4.066 4.713 -0.647 RESID 26 (E): CA 57.011 57.011 57.714 -0.703 RESID 26 (E): CB 30.081 30.081 32.050 -1.969 RESID 26 (E): H 8.068 8.068 8.187 -0.119 RESID 27 (R): HA 4.095 4.095 4.663 -0.568 RESID 27 (R): CA 56.260 56.260 55.623 0.637 RESID 27 (R): CB 30.799 30.799 29.542 1.257 RESID 27 (R): H 7.976 7.976 8.030 -0.054 RESID 28 (A): HA 4.171 4.171 4.024 0.147 RESID 28 (A): CA 52.581 52.581 54.151 -1.570 RESID 28 (A): CB 19.382 19.382 18.116 1.266 RESID 28 (A): H 8.012 8.012 7.723 0.289 RESID 29 (T): HA 4.112 4.112 4.050 0.062 RESID 29 (T): CA 61.661 61.661 63.173 -1.512 RESID 29 (T): CB 70.032 70.032 68.778 1.254 RESID 29 (T): H 7.723 7.723 7.621 0.102 N HA C CA CB H RESID 3 (E): ----- -0.035 ----- ----- -0.024 -0.392 RESID 4 (K): ----- -0.113 ----- -1.675 0.356 0.051 RESID 5 (V): ----- -0.421 ----- 1.479 2.271 0.244 RESID 6 (A): ----- -0.499 ----- -0.011 -1.306 0.143 RESID 7 (Q): ----- -0.527 ----- ----- -0.344 -0.396 RESID 8 (E): ----- 0.075 ----- -2.609 0.348 -0.330 RESID 9 (K): ----- -0.280 ----- 1.303 -0.100 0.184 RESID 10 (G): ----- ----- ----- 0.902 ----- 1.149 RESID 11 (F): ----- -0.304 ----- ----- 0.350 0.150 RESID 12 (L): ----- 0.003 ----- 0.564 0.442 0.614 RESID 13 (Y): ----- -0.037 ----- 0.298 -0.186 0.094 RESID 14 (R): ----- 0.208 ----- 2.035 ----- 0.397 RESID 15 (L): ----- -0.273 ----- 3.690 2.765 0.949 RESID 16 (T): ----- -0.402 ----- 1.810 -6.017 -0.182 RESID 17 (S): ----- 0.004 ----- 0.479 -0.092 -0.879 RESID 18 (R): ----- 0.294 ----- -0.921 0.558 -0.731 RESID 19 (Y): ----- -0.167 ----- -0.832 ----- 0.327 RESID 20 (R): ----- -0.131 ----- -0.574 0.027 -0.654 RESID 21 (H): ----- -0.169 ----- -0.453 -0.792 0.194 RESID 22 (Y): ----- -0.165 ----- -0.841 ----- -0.359 RESID 23 (A): ----- -0.057 ----- -1.549 1.073 -0.135 RESID 24 (A): ----- -0.216 ----- -0.765 -0.040 -0.419 RESID 25 (F): ----- -0.451 ----- -0.454 -1.871 -0.405 RESID 26 (E): ----- -0.647 ----- -0.703 -1.969 -0.119 RESID 27 (R): ----- -0.568 ----- 0.637 1.257 -0.054 RESID 28 (A): ----- 0.147 ----- -1.570 1.266 0.289 RESID 29 (T): ----- 0.062 ----- -1.512 1.254 0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 29 Average Difference: 0.161 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 25 Average Difference: 0.016 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 1.767 ppm Count: 24 Average Difference: -0.094 +/- 1.802 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 28 Average Difference: -0.008 +/- 0.471 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.718 -0.639 RESID 2 (A): CA 52.826 52.826 51.643 1.183 RESID 2 (A): CB 21.988 21.988 19.957 2.031 RESID 2 (A): H 8.067 8.067 8.171 -0.104 RESID 3 (E): HA 4.032 4.032 4.382 -0.350 RESID 3 (E): CB 29.563 29.563 28.952 0.611 RESID 3 (E): H 8.592 8.592 8.659 -0.067 RESID 4 (K): HA 4.130 4.130 4.051 0.079 RESID 4 (K): CA 56.839 56.839 57.107 -0.268 RESID 4 (K): CB 32.806 32.806 31.326 1.480 RESID 4 (K): H 8.205 8.205 8.572 -0.367 RESID 5 (V): HA 3.868 3.868 4.212 -0.344 RESID 5 (V): CA 62.947 62.947 63.080 -0.133 RESID 5 (V): CB 32.536 32.536 32.316 0.220 RESID 5 (V): H 7.807 7.807 7.771 0.036 RESID 6 (A): HA 4.078 4.078 4.492 -0.414 RESID 6 (A): CA 53.076 53.076 54.918 -1.842 RESID 6 (A): CB 19.007 19.007 18.290 0.717 RESID 6 (A): H 8.101 8.101 8.137 -0.036 RESID 7 (Q): HA 4.072 4.072 4.002 0.070 RESID 7 (Q): CB 29.413 29.413 27.938 1.475 RESID 7 (Q): H 8.065 8.065 8.635 -0.570 RESID 8 (E): HA 4.080 4.080 4.111 -0.031 RESID 8 (E): CA 56.439 56.439 58.103 -1.664 RESID 8 (E): CB 29.553 29.553 29.362 0.191 RESID 8 (E): H 8.182 8.182 8.449 -0.267 RESID 9 (K): HA 4.007 4.007 3.955 0.052 RESID 9 (K): CA 57.773 57.773 57.375 0.398 RESID 9 (K): CB 32.979 32.979 32.634 0.345 RESID 9 (K): H 8.048 8.048 7.499 0.549 RESID 10 (G): CA 45.562 45.562 45.141 0.421 RESID 10 (G): H 8.305 8.305 7.687 0.618 RESID 11 (F): HA 4.084 4.084 4.809 -0.725 RESID 11 (F): CB 39.831 39.831 39.961 -0.130 RESID 11 (F): H 8.761 8.761 8.318 0.443 RESID 12 (L): HA 3.776 3.776 3.821 -0.045 RESID 12 (L): CA 58.112 58.112 57.381 0.731 RESID 12 (L): CB 41.197 41.197 41.071 0.126 RESID 12 (L): H 8.728 8.728 8.140 0.588 RESID 13 (Y): HA 4.042 4.042 4.070 -0.028 RESID 13 (Y): CA 61.091 61.091 60.613 0.478 RESID 13 (Y): CB 37.856 37.856 38.037 -0.181 RESID 13 (Y): H 8.199 8.199 8.036 0.163 RESID 14 (R): HA 3.774 3.774 3.637 0.137 RESID 14 (R): CA 59.719 59.719 57.702 2.018 RESID 14 (R): H 8.047 8.047 7.543 0.504 RESID 15 (L): HA 3.867 3.867 4.127 -0.260 RESID 15 (L): CA 58.118 58.118 54.091 4.027 RESID 15 (L): CB 42.299 42.299 39.528 2.771 RESID 15 (L): H 8.048 8.048 7.209 0.839 RESID 16 (T): HA 4.079 4.079 4.594 -0.515 RESID 16 (T): CA 61.604 61.604 59.978 1.626 RESID 16 (T): CB 66.014 66.014 71.863 -5.849 RESID 16 (T): H 7.825 7.825 7.753 0.072 RESID 17 (S): HA 3.925 3.925 3.982 -0.057 RESID 17 (S): CA 61.613 61.613 62.086 -0.473 RESID 17 (S): CB 62.836 62.836 63.042 -0.206 RESID 17 (S): H 7.824 7.824 8.973 -1.149 RESID 18 (R): HA 3.997 3.997 3.836 0.161 RESID 18 (R): CA 58.150 58.150 58.971 -0.820 RESID 18 (R): CB 30.066 30.066 29.355 0.711 RESID 18 (R): H 7.580 7.580 8.541 -0.961 RESID 19 (Y): HA 4.258 4.258 4.385 -0.127 RESID 19 (Y): CA 60.497 60.497 61.535 -1.038 RESID 19 (Y): H 7.816 7.816 7.642 0.174 RESID 20 (R): HA 3.718 3.718 3.803 -0.085 RESID 20 (R): CA 58.939 58.939 60.074 -1.135 RESID 20 (R): CB 30.009 30.009 29.866 0.143 RESID 20 (R): H 7.864 7.864 7.939 -0.075 RESID 21 (H): HA 4.346 4.346 4.304 0.042 RESID 21 (H): CA 57.378 57.378 59.056 -1.678 RESID 21 (H): CB 28.660 28.660 29.048 -0.388 RESID 21 (H): H 7.900 7.900 7.933 -0.033 RESID 22 (Y): HA 4.191 4.191 4.053 0.138 RESID 22 (Y): CA 59.853 59.853 61.623 -1.770 RESID 22 (Y): H 7.680 7.680 7.977 -0.297 RESID 23 (A): HA 3.880 3.880 4.164 -0.284 RESID 23 (A): CA 53.293 53.293 54.546 -1.253 RESID 23 (A): CB 18.596 18.596 18.065 0.531 RESID 23 (A): H 8.030 8.030 8.184 -0.154 RESID 24 (A): HA 4.025 4.025 4.324 -0.299 RESID 24 (A): CA 52.985 52.985 54.047 -1.062 RESID 24 (A): CB 18.873 18.873 19.004 -0.131 RESID 24 (A): H 7.390 7.390 7.921 -0.531 RESID 25 (F): HA 4.368 4.368 4.811 -0.443 RESID 25 (F): CA 58.247 58.247 58.792 -0.545 RESID 25 (F): CB 39.360 39.360 41.241 -1.881 RESID 25 (F): H 7.694 7.694 7.970 -0.276 RESID 26 (E): HA 4.066 4.066 4.576 -0.510 RESID 26 (E): CA 57.011 57.011 57.560 -0.549 RESID 26 (E): CB 30.081 30.081 32.519 -2.438 RESID 26 (E): H 8.068 8.068 8.159 -0.091 RESID 27 (R): HA 4.095 4.095 4.827 -0.732 RESID 27 (R): CA 56.260 56.260 55.622 0.638 RESID 27 (R): CB 30.799 30.799 30.911 -0.112 RESID 27 (R): H 7.976 7.976 8.446 -0.470 RESID 28 (A): HA 4.171 4.171 4.353 -0.182 RESID 28 (A): CA 52.581 52.581 53.790 -1.209 RESID 28 (A): CB 19.382 19.382 18.661 0.721 RESID 28 (A): H 8.012 8.012 8.022 -0.010 RESID 29 (T): HA 4.112 4.112 4.122 -0.010 RESID 29 (T): CA 61.661 61.661 62.197 -0.536 RESID 29 (T): CB 70.032 70.032 68.749 1.284 RESID 29 (T): H 7.723 7.723 7.789 -0.066 N HA C CA CB H RESID 3 (E): ----- -0.350 ----- ----- 0.611 -0.067 RESID 4 (K): ----- 0.079 ----- -0.268 1.480 -0.367 RESID 5 (V): ----- -0.344 ----- -0.133 0.220 0.036 RESID 6 (A): ----- -0.414 ----- -1.842 0.717 -0.036 RESID 7 (Q): ----- 0.070 ----- ----- 1.475 -0.570 RESID 8 (E): ----- -0.031 ----- -1.664 0.191 -0.267 RESID 9 (K): ----- 0.052 ----- 0.398 0.345 0.549 RESID 10 (G): ----- ----- ----- 0.421 ----- 0.618 RESID 11 (F): ----- -0.725 ----- ----- -0.130 0.443 RESID 12 (L): ----- -0.045 ----- 0.731 0.126 0.588 RESID 13 (Y): ----- -0.028 ----- 0.478 -0.181 0.163 RESID 14 (R): ----- 0.137 ----- 2.018 ----- 0.504 RESID 15 (L): ----- -0.260 ----- 4.027 2.771 0.839 RESID 16 (T): ----- -0.515 ----- 1.626 -5.849 0.072 RESID 17 (S): ----- -0.057 ----- -0.473 -0.206 -1.149 RESID 18 (R): ----- 0.161 ----- -0.820 0.711 -0.961 RESID 19 (Y): ----- -0.127 ----- -1.038 ----- 0.174 RESID 20 (R): ----- -0.085 ----- -1.135 0.143 -0.075 RESID 21 (H): ----- 0.042 ----- -1.678 -0.388 -0.033 RESID 22 (Y): ----- 0.138 ----- -1.770 ----- -0.297 RESID 23 (A): ----- -0.284 ----- -1.253 0.531 -0.154 RESID 24 (A): ----- -0.299 ----- -1.062 -0.131 -0.531 RESID 25 (F): ----- -0.443 ----- -0.545 -1.881 -0.276 RESID 26 (E): ----- -0.510 ----- -0.549 -2.438 -0.091 RESID 27 (R): ----- -0.732 ----- 0.638 -0.112 -0.470 RESID 28 (A): ----- -0.182 ----- -1.209 0.721 -0.010 RESID 29 (T): ----- -0.010 ----- -0.536 1.284 -0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 29 Average Difference: 0.182 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 25 Average Difference: 0.178 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 24 Average Difference: -0.085 +/- 1.669 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 28 Average Difference: 0.055 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.618 -0.539 RESID 2 (A): CA 52.826 52.826 51.864 0.962 RESID 2 (A): CB 21.988 21.988 19.773 2.216 RESID 2 (A): H 8.067 8.067 7.947 0.120 RESID 3 (E): HA 4.032 4.032 4.419 -0.387 RESID 3 (E): CB 29.563 29.563 31.574 -2.011 RESID 3 (E): H 8.592 8.592 8.758 -0.166 RESID 4 (K): HA 4.130 4.130 4.387 -0.257 RESID 4 (K): CA 56.839 56.839 55.783 1.056 RESID 4 (K): CB 32.806 32.806 33.877 -1.071 RESID 4 (K): H 8.205 8.205 7.931 0.274 RESID 5 (V): HA 3.868 3.868 4.064 -0.196 RESID 5 (V): CA 62.947 62.947 61.701 1.246 RESID 5 (V): CB 32.536 32.536 33.946 -1.410 RESID 5 (V): H 7.807 7.807 7.373 0.434 RESID 6 (A): HA 4.078 4.078 3.966 0.112 RESID 6 (A): CA 53.076 53.076 52.980 0.096 RESID 6 (A): CB 19.007 19.007 18.216 0.791 RESID 6 (A): H 8.101 8.101 8.959 -0.858 RESID 7 (Q): HA 4.072 4.072 3.811 0.261 RESID 7 (Q): CB 29.413 29.413 28.421 0.992 RESID 7 (Q): H 8.065 8.065 8.717 -0.652 RESID 8 (E): HA 4.080 4.080 4.339 -0.259 RESID 8 (E): CA 56.439 56.439 56.308 0.131 RESID 8 (E): CB 29.553 29.553 30.022 -0.469 RESID 8 (E): H 8.182 8.182 8.380 -0.198 RESID 9 (K): HA 4.007 4.007 4.206 -0.199 RESID 9 (K): CA 57.773 57.773 56.264 1.509 RESID 9 (K): CB 32.979 32.979 34.116 -1.137 RESID 9 (K): H 8.048 8.048 7.865 0.183 RESID 10 (G): CA 45.562 45.562 44.775 0.787 RESID 10 (G): H 8.305 8.305 7.503 0.801 RESID 11 (F): HA 4.084 4.084 4.187 -0.103 RESID 11 (F): CB 39.831 39.831 39.363 0.468 RESID 11 (F): H 8.761 8.761 8.631 0.130 RESID 12 (L): HA 3.776 3.776 4.131 -0.355 RESID 12 (L): CA 58.112 58.112 57.847 0.265 RESID 12 (L): CB 41.197 41.197 41.099 0.098 RESID 12 (L): H 8.728 8.728 8.111 0.617 RESID 13 (Y): HA 4.042 4.042 4.073 -0.031 RESID 13 (Y): CA 61.091 61.091 60.790 0.301 RESID 13 (Y): CB 37.856 37.856 38.070 -0.214 RESID 13 (Y): H 8.199 8.199 8.006 0.193 RESID 14 (R): HA 3.774 3.774 3.755 0.019 RESID 14 (R): CA 59.719 59.719 57.998 1.721 RESID 14 (R): H 8.047 8.047 7.685 0.362 RESID 15 (L): HA 3.867 3.867 4.266 -0.399 RESID 15 (L): CA 58.118 58.118 54.849 3.269 RESID 15 (L): CB 42.299 42.299 39.860 2.439 RESID 15 (L): H 8.048 8.048 7.443 0.605 RESID 16 (T): HA 4.079 4.079 4.569 -0.490 RESID 16 (T): CA 61.604 61.604 60.455 1.149 RESID 16 (T): CB 66.014 66.014 71.129 -5.115 RESID 16 (T): H 7.825 7.825 8.060 -0.235 RESID 17 (S): HA 3.925 3.925 4.345 -0.420 RESID 17 (S): CA 61.613 61.613 60.501 1.113 RESID 17 (S): CB 62.836 62.836 62.767 0.069 RESID 17 (S): H 7.824 7.824 8.576 -0.752 RESID 18 (R): HA 3.997 3.997 3.943 0.054 RESID 18 (R): CA 58.150 58.150 58.831 -0.681 RESID 18 (R): CB 30.066 30.066 29.268 0.798 RESID 18 (R): H 7.580 7.580 8.156 -0.576 RESID 19 (Y): HA 4.258 4.258 4.262 -0.004 RESID 19 (Y): CA 60.497 60.497 61.111 -0.614 RESID 19 (Y): H 7.816 7.816 7.681 0.135 RESID 20 (R): HA 3.718 3.718 3.664 0.054 RESID 20 (R): CA 58.939 58.939 58.880 0.059 RESID 20 (R): CB 30.009 30.009 29.640 0.369 RESID 20 (R): H 7.864 7.864 7.755 0.109 RESID 21 (H): HA 4.346 4.346 4.462 -0.116 RESID 21 (H): CA 57.378 57.378 58.933 -1.555 RESID 21 (H): CB 28.660 28.660 29.988 -1.328 RESID 21 (H): H 7.900 7.900 7.536 0.364 RESID 22 (Y): HA 4.191 4.191 4.242 -0.051 RESID 22 (Y): CA 59.853 59.853 60.887 -1.034 RESID 22 (Y): H 7.680 7.680 8.457 -0.777 RESID 23 (A): HA 3.880 3.880 4.180 -0.300 RESID 23 (A): CA 53.293 53.293 55.145 -1.853 RESID 23 (A): CB 18.596 18.596 17.515 1.081 RESID 23 (A): H 8.030 8.030 8.196 -0.166 RESID 24 (A): HA 4.025 4.025 4.253 -0.228 RESID 24 (A): CA 52.985 52.985 53.516 -0.531 RESID 24 (A): CB 18.873 18.873 18.657 0.216 RESID 24 (A): H 7.390 7.390 8.223 -0.834 RESID 25 (F): HA 4.368 4.368 4.875 -0.507 RESID 25 (F): CA 58.247 58.247 58.776 -0.529 RESID 25 (F): CB 39.360 39.360 41.296 -1.936 RESID 25 (F): H 7.694 7.694 8.276 -0.582 RESID 26 (E): HA 4.066 4.066 4.731 -0.665 RESID 26 (E): CA 57.011 57.011 57.755 -0.744 RESID 26 (E): CB 30.081 30.081 32.144 -2.063 RESID 26 (E): H 8.068 8.068 8.263 -0.195 RESID 27 (R): HA 4.095 4.095 4.618 -0.523 RESID 27 (R): CA 56.260 56.260 55.602 0.658 RESID 27 (R): CB 30.799 30.799 29.573 1.226 RESID 27 (R): H 7.976 7.976 8.107 -0.131 RESID 28 (A): HA 4.171 4.171 4.043 0.128 RESID 28 (A): CA 52.581 52.581 54.188 -1.607 RESID 28 (A): CB 19.382 19.382 18.135 1.247 RESID 28 (A): H 8.012 8.012 7.747 0.265 RESID 29 (T): HA 4.112 4.112 4.051 0.061 RESID 29 (T): CA 61.661 61.661 63.167 -1.506 RESID 29 (T): CB 70.032 70.032 68.781 1.251 RESID 29 (T): H 7.723 7.723 7.630 0.093 N HA C CA CB H RESID 3 (E): ----- -0.387 ----- ----- -2.011 -0.166 RESID 4 (K): ----- -0.257 ----- 1.056 -1.071 0.274 RESID 5 (V): ----- -0.196 ----- 1.246 -1.410 0.434 RESID 6 (A): ----- 0.112 ----- 0.096 0.791 -0.858 RESID 7 (Q): ----- 0.261 ----- ----- 0.992 -0.652 RESID 8 (E): ----- -0.259 ----- 0.131 -0.469 -0.198 RESID 9 (K): ----- -0.199 ----- 1.509 -1.137 0.183 RESID 10 (G): ----- ----- ----- 0.787 ----- 0.801 RESID 11 (F): ----- -0.103 ----- ----- 0.468 0.130 RESID 12 (L): ----- -0.355 ----- 0.265 0.098 0.617 RESID 13 (Y): ----- -0.031 ----- 0.301 -0.214 0.193 RESID 14 (R): ----- 0.019 ----- 1.721 ----- 0.362 RESID 15 (L): ----- -0.399 ----- 3.269 2.439 0.605 RESID 16 (T): ----- -0.490 ----- 1.149 -5.115 -0.235 RESID 17 (S): ----- -0.420 ----- 1.113 0.069 -0.752 RESID 18 (R): ----- 0.054 ----- -0.681 0.798 -0.576 RESID 19 (Y): ----- -0.004 ----- -0.614 ----- 0.135 RESID 20 (R): ----- 0.054 ----- 0.059 0.369 0.109 RESID 21 (H): ----- -0.116 ----- -1.555 -1.328 0.364 RESID 22 (Y): ----- -0.051 ----- -1.034 ----- -0.777 RESID 23 (A): ----- -0.300 ----- -1.853 1.081 -0.166 RESID 24 (A): ----- -0.228 ----- -0.531 0.216 -0.834 RESID 25 (F): ----- -0.507 ----- -0.529 -1.936 -0.582 RESID 26 (E): ----- -0.665 ----- -0.744 -2.063 -0.195 RESID 27 (R): ----- -0.523 ----- 0.658 1.226 -0.131 RESID 28 (A): ----- 0.128 ----- -1.607 1.247 0.265 RESID 29 (T): ----- 0.061 ----- -1.506 1.251 0.093 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 29 Average Difference: 0.180 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 25 Average Difference: -0.147 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.633 ppm Count: 24 Average Difference: 0.146 +/- 1.661 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 28 Average Difference: 0.051 +/- 0.470 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.682 -0.603 RESID 2 (A): CA 52.826 52.826 51.775 1.051 RESID 2 (A): CB 21.988 21.988 19.111 2.877 RESID 2 (A): H 8.067 8.067 7.912 0.155 RESID 3 (E): HA 4.032 4.032 4.394 -0.362 RESID 3 (E): CB 29.563 29.563 30.746 -1.183 RESID 3 (E): H 8.592 8.592 8.653 -0.061 RESID 4 (K): HA 4.130 4.130 4.459 -0.329 RESID 4 (K): CA 56.839 56.839 56.404 0.435 RESID 4 (K): CB 32.806 32.806 33.278 -0.472 RESID 4 (K): H 8.205 8.205 8.223 -0.018 RESID 5 (V): HA 3.868 3.868 4.247 -0.379 RESID 5 (V): CA 62.947 62.947 63.842 -0.895 RESID 5 (V): CB 32.536 32.536 32.334 0.202 RESID 5 (V): H 7.807 7.807 7.717 0.090 RESID 6 (A): HA 4.078 4.078 4.378 -0.300 RESID 6 (A): CA 53.076 53.076 54.426 -1.350 RESID 6 (A): CB 19.007 19.007 19.030 -0.023 RESID 6 (A): H 8.101 8.101 7.851 0.250 RESID 7 (Q): HA 4.072 4.072 4.005 0.067 RESID 7 (Q): CB 29.413 29.413 27.596 1.817 RESID 7 (Q): H 8.065 8.065 8.516 -0.451 RESID 8 (E): HA 4.080 4.080 4.058 0.022 RESID 8 (E): CA 56.439 56.439 58.242 -1.803 RESID 8 (E): CB 29.553 29.553 29.089 0.464 RESID 8 (E): H 8.182 8.182 8.424 -0.242 RESID 9 (K): HA 4.007 4.007 4.269 -0.262 RESID 9 (K): CA 57.773 57.773 56.231 1.542 RESID 9 (K): CB 32.979 32.979 34.677 -1.698 RESID 9 (K): H 8.048 8.048 7.433 0.615 RESID 10 (G): CA 45.562 45.562 45.646 -0.084 RESID 10 (G): H 8.305 8.305 7.558 0.747 RESID 11 (F): HA 4.084 4.084 4.832 -0.748 RESID 11 (F): CB 39.831 39.831 40.002 -0.171 RESID 11 (F): H 8.761 8.761 8.301 0.460 RESID 12 (L): HA 3.776 3.776 3.808 -0.032 RESID 12 (L): CA 58.112 58.112 57.530 0.582 RESID 12 (L): CB 41.197 41.197 41.078 0.119 RESID 12 (L): H 8.728 8.728 8.055 0.673 RESID 13 (Y): HA 4.042 4.042 4.030 0.012 RESID 13 (Y): CA 61.091 61.091 61.195 -0.104 RESID 13 (Y): CB 37.856 37.856 38.028 -0.172 RESID 13 (Y): H 8.199 8.199 8.165 0.034 RESID 14 (R): HA 3.774 3.774 3.523 0.251 RESID 14 (R): CA 59.719 59.719 57.587 2.132 RESID 14 (R): H 8.047 8.047 7.510 0.537 RESID 15 (L): HA 3.867 3.867 3.997 -0.130 RESID 15 (L): CA 58.118 58.118 54.712 3.406 RESID 15 (L): CB 42.299 42.299 39.672 2.627 RESID 15 (L): H 8.048 8.048 7.018 1.030 RESID 16 (T): HA 4.079 4.079 4.531 -0.452 RESID 16 (T): CA 61.604 61.604 60.380 1.224 RESID 16 (T): CB 66.014 66.014 71.520 -5.506 RESID 16 (T): H 7.825 7.825 7.943 -0.118 RESID 17 (S): HA 3.925 3.925 4.105 -0.180 RESID 17 (S): CA 61.613 61.613 61.645 -0.032 RESID 17 (S): CB 62.836 62.836 63.014 -0.178 RESID 17 (S): H 7.824 7.824 8.674 -0.850 RESID 18 (R): HA 3.997 3.997 3.834 0.163 RESID 18 (R): CA 58.150 58.150 59.015 -0.865 RESID 18 (R): CB 30.066 30.066 29.463 0.603 RESID 18 (R): H 7.580 7.580 8.535 -0.955 RESID 19 (Y): HA 4.258 4.258 4.305 -0.047 RESID 19 (Y): CA 60.497 60.497 61.793 -1.296 RESID 19 (Y): H 7.816 7.816 7.600 0.216 RESID 20 (R): HA 3.718 3.718 3.846 -0.128 RESID 20 (R): CA 58.939 58.939 59.923 -0.984 RESID 20 (R): CB 30.009 30.009 30.032 -0.023 RESID 20 (R): H 7.864 7.864 8.357 -0.493 RESID 21 (H): HA 4.346 4.346 4.344 0.002 RESID 21 (H): CA 57.378 57.378 59.051 -1.673 RESID 21 (H): CB 28.660 28.660 29.635 -0.975 RESID 21 (H): H 7.900 7.900 8.138 -0.238 RESID 22 (Y): HA 4.191 4.191 4.304 -0.113 RESID 22 (Y): CA 59.853 59.853 60.064 -0.211 RESID 22 (Y): H 7.680 7.680 7.752 -0.072 RESID 23 (A): HA 3.880 3.880 4.399 -0.519 RESID 23 (A): CA 53.293 53.293 54.392 -1.099 RESID 23 (A): CB 18.596 18.596 18.160 0.436 RESID 23 (A): H 8.030 8.030 8.744 -0.714 RESID 24 (A): HA 4.025 4.025 4.404 -0.379 RESID 24 (A): CA 52.985 52.985 52.801 0.184 RESID 24 (A): CB 18.873 18.873 18.587 0.286 RESID 24 (A): H 7.390 7.390 8.023 -0.633 RESID 25 (F): HA 4.368 4.368 4.614 -0.246 RESID 25 (F): CA 58.247 58.247 59.177 -0.930 RESID 25 (F): CB 39.360 39.360 40.850 -1.490 RESID 25 (F): H 7.694 7.694 7.724 -0.030 RESID 26 (E): HA 4.066 4.066 4.101 -0.035 RESID 26 (E): CA 57.011 57.011 59.658 -2.647 RESID 26 (E): CB 30.081 30.081 29.998 0.083 RESID 26 (E): H 8.068 8.068 8.536 -0.468 RESID 27 (R): HA 4.095 4.095 4.475 -0.380 RESID 27 (R): CA 56.260 56.260 56.197 0.063 RESID 27 (R): CB 30.799 30.799 32.801 -2.002 RESID 27 (R): H 7.976 7.976 8.019 -0.043 RESID 28 (A): HA 4.171 4.171 4.273 -0.102 RESID 28 (A): CA 52.581 52.581 53.471 -0.890 RESID 28 (A): CB 19.382 19.382 17.200 2.182 RESID 28 (A): H 8.012 8.012 8.368 -0.356 RESID 29 (T): HA 4.112 4.112 4.125 -0.013 RESID 29 (T): CA 61.661 61.661 62.296 -0.635 RESID 29 (T): CB 70.032 70.032 68.174 1.858 RESID 29 (T): H 7.723 7.723 7.843 -0.120 N HA C CA CB H RESID 3 (E): ----- -0.362 ----- ----- -1.183 -0.061 RESID 4 (K): ----- -0.329 ----- 0.435 -0.472 -0.018 RESID 5 (V): ----- -0.379 ----- -0.895 0.202 0.090 RESID 6 (A): ----- -0.300 ----- -1.350 -0.023 0.250 RESID 7 (Q): ----- 0.067 ----- ----- 1.817 -0.451 RESID 8 (E): ----- 0.022 ----- -1.803 0.464 -0.242 RESID 9 (K): ----- -0.262 ----- 1.542 -1.698 0.615 RESID 10 (G): ----- ----- ----- -0.084 ----- 0.747 RESID 11 (F): ----- -0.748 ----- ----- -0.171 0.460 RESID 12 (L): ----- -0.032 ----- 0.582 0.119 0.673 RESID 13 (Y): ----- 0.012 ----- -0.104 -0.172 0.034 RESID 14 (R): ----- 0.251 ----- 2.132 ----- 0.537 RESID 15 (L): ----- -0.130 ----- 3.406 2.627 1.030 RESID 16 (T): ----- -0.452 ----- 1.224 -5.506 -0.118 RESID 17 (S): ----- -0.180 ----- -0.032 -0.178 -0.850 RESID 18 (R): ----- 0.163 ----- -0.865 0.603 -0.955 RESID 19 (Y): ----- -0.047 ----- -1.296 ----- 0.216 RESID 20 (R): ----- -0.128 ----- -0.984 -0.023 -0.493 RESID 21 (H): ----- 0.002 ----- -1.673 -0.975 -0.238 RESID 22 (Y): ----- -0.113 ----- -0.211 ----- -0.072 RESID 23 (A): ----- -0.519 ----- -1.099 0.436 -0.714 RESID 24 (A): ----- -0.379 ----- 0.184 0.286 -0.633 RESID 25 (F): ----- -0.246 ----- -0.930 -1.490 -0.030 RESID 26 (E): ----- -0.035 ----- -2.647 0.083 -0.468 RESID 27 (R): ----- -0.380 ----- 0.063 -2.002 -0.043 RESID 28 (A): ----- -0.102 ----- -0.890 2.182 -0.356 RESID 29 (T): ----- -0.013 ----- -0.635 1.858 -0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 29 Average Difference: 0.173 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 25 Average Difference: 0.195 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.704 ppm Count: 24 Average Difference: 0.014 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 28 Average Difference: 0.038 +/- 0.492 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.094 -0.015 RESID 2 (A): CA 52.826 52.826 52.862 -0.036 RESID 2 (A): CB 21.988 21.988 18.154 3.834 RESID 2 (A): H 8.067 8.067 7.782 0.285 RESID 3 (E): HA 4.032 4.032 4.222 -0.190 RESID 3 (E): CB 29.563 29.563 30.037 -0.474 RESID 3 (E): H 8.592 8.592 8.804 -0.212 RESID 4 (K): HA 4.130 4.130 4.127 0.003 RESID 4 (K): CA 56.839 56.839 58.653 -1.813 RESID 4 (K): CB 32.806 32.806 32.063 0.743 RESID 4 (K): H 8.205 8.205 8.306 -0.101 RESID 5 (V): HA 3.868 3.868 4.571 -0.703 RESID 5 (V): CA 62.947 62.947 60.181 2.766 RESID 5 (V): CB 32.536 32.536 30.587 1.949 RESID 5 (V): H 7.807 7.807 7.514 0.293 RESID 6 (A): HA 4.078 4.078 4.622 -0.544 RESID 6 (A): CA 53.076 53.076 53.475 -0.399 RESID 6 (A): CB 19.007 19.007 20.805 -1.798 RESID 6 (A): H 8.101 8.101 7.362 0.739 RESID 7 (Q): HA 4.072 4.072 4.547 -0.475 RESID 7 (Q): CB 29.413 29.413 30.314 -0.902 RESID 7 (Q): H 8.065 8.065 7.635 0.430 RESID 8 (E): HA 4.080 4.080 4.023 0.057 RESID 8 (E): CA 56.439 56.439 58.872 -2.433 RESID 8 (E): CB 29.553 29.553 29.183 0.370 RESID 8 (E): H 8.182 8.182 7.814 0.368 RESID 9 (K): HA 4.007 4.007 4.199 -0.192 RESID 9 (K): CA 57.773 57.773 56.620 1.153 RESID 9 (K): CB 32.979 32.979 32.852 0.127 RESID 9 (K): H 8.048 8.048 7.998 0.050 RESID 10 (G): CA 45.562 45.562 45.136 0.425 RESID 10 (G): H 8.305 8.305 7.351 0.954 RESID 11 (F): HA 4.084 4.084 4.693 -0.609 RESID 11 (F): CB 39.831 39.831 39.968 -0.137 RESID 11 (F): H 8.761 8.761 8.449 0.312 RESID 12 (L): HA 3.776 3.776 3.755 0.021 RESID 12 (L): CA 58.112 58.112 57.528 0.584 RESID 12 (L): CB 41.197 41.197 40.821 0.376 RESID 12 (L): H 8.728 8.728 8.159 0.569 RESID 13 (Y): HA 4.042 4.042 4.049 -0.007 RESID 13 (Y): CA 61.091 61.091 60.916 0.175 RESID 13 (Y): CB 37.856 37.856 37.837 0.019 RESID 13 (Y): H 8.199 8.199 8.006 0.193 RESID 14 (R): HA 3.774 3.774 3.658 0.116 RESID 14 (R): CA 59.719 59.719 57.741 1.978 RESID 14 (R): H 8.047 8.047 7.628 0.419 RESID 15 (L): HA 3.867 3.867 4.190 -0.323 RESID 15 (L): CA 58.118 58.118 54.042 4.076 RESID 15 (L): CB 42.299 42.299 39.709 2.590 RESID 15 (L): H 8.048 8.048 7.364 0.684 RESID 16 (T): HA 4.079 4.079 4.544 -0.465 RESID 16 (T): CA 61.604 61.604 59.653 1.951 RESID 16 (T): CB 66.014 66.014 70.943 -4.929 RESID 16 (T): H 7.825 7.825 7.705 0.120 RESID 17 (S): HA 3.925 3.925 4.278 -0.353 RESID 17 (S): CA 61.613 61.613 60.308 1.305 RESID 17 (S): CB 62.836 62.836 62.783 0.053 RESID 17 (S): H 7.824 7.824 8.636 -0.812 RESID 18 (R): HA 3.997 3.997 4.013 -0.016 RESID 18 (R): CA 58.150 58.150 57.972 0.178 RESID 18 (R): CB 30.066 30.066 29.120 0.946 RESID 18 (R): H 7.580 7.580 8.235 -0.654 RESID 19 (Y): HA 4.258 4.258 4.363 -0.105 RESID 19 (Y): CA 60.497 60.497 61.358 -0.861 RESID 19 (Y): H 7.816 7.816 7.566 0.250 RESID 20 (R): HA 3.718 3.718 3.852 -0.134 RESID 20 (R): CA 58.939 58.939 59.034 -0.095 RESID 20 (R): CB 30.009 30.009 29.610 0.399 RESID 20 (R): H 7.864 7.864 7.719 0.145 RESID 21 (H): HA 4.346 4.346 4.482 -0.136 RESID 21 (H): CA 57.378 57.378 58.525 -1.147 RESID 21 (H): CB 28.660 28.660 30.115 -1.455 RESID 21 (H): H 7.900 7.900 7.778 0.122 RESID 22 (Y): HA 4.191 4.191 4.487 -0.296 RESID 22 (Y): CA 59.853 59.853 60.117 -0.264 RESID 22 (Y): H 7.680 7.680 8.030 -0.350 RESID 23 (A): HA 3.880 3.880 4.291 -0.411 RESID 23 (A): CA 53.293 53.293 54.606 -1.313 RESID 23 (A): CB 18.596 18.596 17.626 0.970 RESID 23 (A): H 8.030 8.030 8.226 -0.196 RESID 24 (A): HA 4.025 4.025 4.408 -0.383 RESID 24 (A): CA 52.985 52.985 53.369 -0.384 RESID 24 (A): CB 18.873 18.873 18.512 0.361 RESID 24 (A): H 7.390 7.390 8.037 -0.647 RESID 25 (F): HA 4.368 4.368 4.714 -0.346 RESID 25 (F): CA 58.247 58.247 59.292 -1.045 RESID 25 (F): CB 39.360 39.360 41.041 -1.681 RESID 25 (F): H 7.694 7.694 7.808 -0.114 RESID 26 (E): HA 4.066 4.066 4.225 -0.159 RESID 26 (E): CA 57.011 57.011 59.664 -2.653 RESID 26 (E): CB 30.081 30.081 30.327 -0.246 RESID 26 (E): H 8.068 8.068 8.675 -0.607 RESID 27 (R): HA 4.095 4.095 4.553 -0.458 RESID 27 (R): CA 56.260 56.260 55.794 0.466 RESID 27 (R): CB 30.799 30.799 32.673 -1.874 RESID 27 (R): H 7.976 7.976 8.042 -0.066 RESID 28 (A): HA 4.171 4.171 4.243 -0.072 RESID 28 (A): CA 52.581 52.581 53.626 -1.045 RESID 28 (A): CB 19.382 19.382 16.721 2.661 RESID 28 (A): H 8.012 8.012 8.425 -0.413 RESID 29 (T): HA 4.112 4.112 4.049 0.063 RESID 29 (T): CA 61.661 61.661 62.479 -0.818 RESID 29 (T): CB 70.032 70.032 68.394 1.638 RESID 29 (T): H 7.723 7.723 7.850 -0.127 N HA C CA CB H RESID 3 (E): ----- -0.190 ----- ----- -0.474 -0.212 RESID 4 (K): ----- 0.003 ----- -1.813 0.743 -0.101 RESID 5 (V): ----- -0.703 ----- 2.766 1.949 0.293 RESID 6 (A): ----- -0.544 ----- -0.399 -1.798 0.739 RESID 7 (Q): ----- -0.475 ----- ----- -0.902 0.430 RESID 8 (E): ----- 0.057 ----- -2.433 0.370 0.368 RESID 9 (K): ----- -0.192 ----- 1.153 0.127 0.050 RESID 10 (G): ----- ----- ----- 0.425 ----- 0.954 RESID 11 (F): ----- -0.609 ----- ----- -0.137 0.312 RESID 12 (L): ----- 0.021 ----- 0.584 0.376 0.569 RESID 13 (Y): ----- -0.007 ----- 0.175 0.019 0.193 RESID 14 (R): ----- 0.116 ----- 1.978 ----- 0.419 RESID 15 (L): ----- -0.323 ----- 4.076 2.590 0.684 RESID 16 (T): ----- -0.465 ----- 1.951 -4.929 0.120 RESID 17 (S): ----- -0.353 ----- 1.305 0.053 -0.812 RESID 18 (R): ----- -0.016 ----- 0.178 0.946 -0.654 RESID 19 (Y): ----- -0.105 ----- -0.861 ----- 0.250 RESID 20 (R): ----- -0.134 ----- -0.095 0.399 0.145 RESID 21 (H): ----- -0.136 ----- -1.147 -1.455 0.122 RESID 22 (Y): ----- -0.296 ----- -0.264 ----- -0.350 RESID 23 (A): ----- -0.411 ----- -1.313 0.970 -0.196 RESID 24 (A): ----- -0.383 ----- -0.384 0.361 -0.647 RESID 25 (F): ----- -0.346 ----- -1.045 -1.681 -0.114 RESID 26 (E): ----- -0.159 ----- -2.653 -0.246 -0.607 RESID 27 (R): ----- -0.458 ----- 0.466 -1.874 -0.066 RESID 28 (A): ----- -0.072 ----- -1.045 2.661 -0.413 RESID 29 (T): ----- 0.063 ----- -0.818 1.638 -0.127 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 29 Average Difference: 0.210 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.537 ppm Count: 25 Average Difference: -0.030 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 1.768 ppm Count: 24 Average Difference: -0.147 +/- 1.800 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 28 Average Difference: -0.058 +/- 0.446 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.079 4.079 4.701 -0.622 RESID 2 (A): CA 52.826 52.826 51.645 1.181 RESID 2 (A): CB 21.988 21.988 21.788 0.200 RESID 2 (A): H 8.067 8.067 8.389 -0.322 RESID 3 (E): HA 4.032 4.032 4.371 -0.339 RESID 3 (E): CB 29.563 29.563 30.342 -0.779 RESID 3 (E): H 8.592 8.592 8.780 -0.188 RESID 4 (K): HA 4.130 4.130 4.129 0.001 RESID 4 (K): CA 56.839 56.839 58.704 -1.865 RESID 4 (K): CB 32.806 32.806 32.459 0.347 RESID 4 (K): H 8.205 8.205 8.089 0.116 RESID 5 (V): HA 3.868 3.868 4.088 -0.220 RESID 5 (V): CA 62.947 62.947 63.940 -0.993 RESID 5 (V): CB 32.536 32.536 31.952 0.584 RESID 5 (V): H 7.807 7.807 7.555 0.252 RESID 6 (A): HA 4.078 4.078 4.513 -0.435 RESID 6 (A): CA 53.076 53.076 53.114 -0.038 RESID 6 (A): CB 19.007 19.007 18.224 0.784 RESID 6 (A): H 8.101 8.101 7.830 0.271 RESID 7 (Q): HA 4.072 4.072 4.239 -0.167 RESID 7 (Q): CB 29.413 29.413 28.583 0.830 RESID 7 (Q): H 8.065 8.065 7.751 0.314 RESID 8 (E): HA 4.080 4.080 4.045 0.035 RESID 8 (E): CA 56.439 56.439 58.509 -2.070 RESID 8 (E): CB 29.553 29.553 29.424 0.129 RESID 8 (E): H 8.182 8.182 8.346 -0.164 RESID 9 (K): HA 4.007 4.007 4.470 -0.463 RESID 9 (K): CA 57.773 57.773 55.916 1.857 RESID 9 (K): CB 32.979 32.979 35.065 -2.086 RESID 9 (K): H 8.048 8.048 7.990 0.058 RESID 10 (G): CA 45.562 45.562 44.570 0.992 RESID 10 (G): H 8.305 8.305 7.548 0.757 RESID 11 (F): HA 4.084 4.084 4.250 -0.166 RESID 11 (F): CB 39.831 39.831 39.570 0.261 RESID 11 (F): H 8.761 8.761 8.652 0.109 RESID 12 (L): HA 3.776 3.776 3.809 -0.033 RESID 12 (L): CA 58.112 58.112 57.214 0.898 RESID 12 (L): CB 41.197 41.197 41.423 -0.226 RESID 12 (L): H 8.728 8.728 7.980 0.748 RESID 13 (Y): HA 4.042 4.042 4.178 -0.136 RESID 13 (Y): CA 61.091 61.091 60.322 0.769 RESID 13 (Y): CB 37.856 37.856 38.582 -0.726 RESID 13 (Y): H 8.199 8.199 7.310 0.889 RESID 14 (R): HA 3.774 3.774 3.580 0.194 RESID 14 (R): CA 59.719 59.719 56.156 3.563 RESID 14 (R): H 8.047 8.047 7.523 0.524 RESID 15 (L): HA 3.867 3.867 4.120 -0.254 RESID 15 (L): CA 58.118 58.118 54.533 3.585 RESID 15 (L): CB 42.299 42.299 39.387 2.912 RESID 15 (L): H 8.048 8.048 6.891 1.157 RESID 16 (T): HA 4.079 4.079 4.535 -0.456 RESID 16 (T): CA 61.604 61.604 60.133 1.471 RESID 16 (T): CB 66.014 66.014 71.350 -5.336 RESID 16 (T): H 7.825 7.825 7.967 -0.142 RESID 17 (S): HA 3.925 3.925 4.285 -0.360 RESID 17 (S): CA 61.613 61.613 61.159 0.454 RESID 17 (S): CB 62.836 62.836 63.017 -0.181 RESID 17 (S): H 7.824 7.824 8.585 -0.761 RESID 18 (R): HA 3.997 3.997 4.187 -0.190 RESID 18 (R): CA 58.150 58.150 59.132 -0.982 RESID 18 (R): CB 30.066 30.066 29.607 0.459 RESID 18 (R): H 7.580 7.580 8.507 -0.927 RESID 19 (Y): HA 4.258 4.258 4.339 -0.081 RESID 19 (Y): CA 60.497 60.497 61.301 -0.804 RESID 19 (Y): H 7.816 7.816 7.812 0.004 RESID 20 (R): HA 3.718 3.718 3.738 -0.020 RESID 20 (R): CA 58.939 58.939 59.316 -0.377 RESID 20 (R): CB 30.009 30.009 29.636 0.373 RESID 20 (R): H 7.864 7.864 7.529 0.335 RESID 21 (H): HA 4.346 4.346 4.310 0.036 RESID 21 (H): CA 57.378 57.378 59.071 -1.693 RESID 21 (H): CB 28.660 28.660 29.317 -0.657 RESID 21 (H): H 7.900 7.900 7.321 0.579 RESID 22 (Y): HA 4.191 4.191 4.228 -0.037 RESID 22 (Y): CA 59.853 59.853 61.371 -1.518 RESID 22 (Y): H 7.680 7.680 7.908 -0.228 RESID 23 (A): HA 3.880 3.880 3.923 -0.043 RESID 23 (A): CA 53.293 53.293 54.673 -1.380 RESID 23 (A): CB 18.596 18.596 17.715 0.881 RESID 23 (A): H 8.030 8.030 7.723 0.307 RESID 24 (A): HA 4.025 4.025 4.224 -0.199 RESID 24 (A): CA 52.985 52.985 54.041 -1.056 RESID 24 (A): CB 18.873 18.873 18.972 -0.099 RESID 24 (A): H 7.390 7.390 7.878 -0.488 RESID 25 (F): HA 4.368 4.368 4.831 -0.463 RESID 25 (F): CA 58.247 58.247 58.723 -0.476 RESID 25 (F): CB 39.360 39.360 41.188 -1.828 RESID 25 (F): H 7.694 7.694 8.068 -0.374 RESID 26 (E): HA 4.066 4.066 4.755 -0.689 RESID 26 (E): CA 57.011 57.011 57.715 -0.704 RESID 26 (E): CB 30.081 30.081 32.148 -2.067 RESID 26 (E): H 8.068 8.068 8.166 -0.098 RESID 27 (R): HA 4.095 4.095 4.716 -0.621 RESID 27 (R): CA 56.260 56.260 55.939 0.321 RESID 27 (R): CB 30.799 30.799 30.203 0.596 RESID 27 (R): H 7.976 7.976 8.362 -0.386 RESID 28 (A): HA 4.171 4.171 4.086 0.085 RESID 28 (A): CA 52.581 52.581 54.243 -1.663 RESID 28 (A): CB 19.382 19.382 18.158 1.224 RESID 28 (A): H 8.012 8.012 8.029 -0.017 RESID 29 (T): HA 4.112 4.112 4.134 -0.022 RESID 29 (T): CA 61.661 61.661 62.753 -1.092 RESID 29 (T): CB 70.032 70.032 68.992 1.040 RESID 29 (T): H 7.723 7.723 7.670 0.053 N HA C CA CB H RESID 3 (E): ----- -0.339 ----- ----- -0.779 -0.188 RESID 4 (K): ----- 0.001 ----- -1.865 0.347 0.116 RESID 5 (V): ----- -0.220 ----- -0.993 0.584 0.252 RESID 6 (A): ----- -0.435 ----- -0.038 0.784 0.271 RESID 7 (Q): ----- -0.167 ----- ----- 0.830 0.314 RESID 8 (E): ----- 0.035 ----- -2.070 0.129 -0.164 RESID 9 (K): ----- -0.463 ----- 1.857 -2.086 0.058 RESID 10 (G): ----- ----- ----- 0.992 ----- 0.757 RESID 11 (F): ----- -0.166 ----- ----- 0.261 0.109 RESID 12 (L): ----- -0.033 ----- 0.898 -0.226 0.748 RESID 13 (Y): ----- -0.136 ----- 0.769 -0.726 0.889 RESID 14 (R): ----- 0.194 ----- 3.563 ----- 0.524 RESID 15 (L): ----- -0.254 ----- 3.585 2.912 1.157 RESID 16 (T): ----- -0.456 ----- 1.471 -5.336 -0.142 RESID 17 (S): ----- -0.360 ----- 0.454 -0.181 -0.761 RESID 18 (R): ----- -0.190 ----- -0.982 0.459 -0.927 RESID 19 (Y): ----- -0.081 ----- -0.804 ----- 0.004 RESID 20 (R): ----- -0.020 ----- -0.377 0.373 0.335 RESID 21 (H): ----- 0.036 ----- -1.693 -0.657 0.579 RESID 22 (Y): ----- -0.037 ----- -1.518 ----- -0.228 RESID 23 (A): ----- -0.043 ----- -1.380 0.881 0.307 RESID 24 (A): ----- -0.199 ----- -1.056 -0.099 -0.488 RESID 25 (F): ----- -0.463 ----- -0.476 -1.828 -0.374 RESID 26 (E): ----- -0.689 ----- -0.704 -2.067 -0.098 RESID 27 (R): ----- -0.621 ----- 0.321 0.596 -0.386 RESID 28 (A): ----- 0.085 ----- -1.663 1.224 -0.017 RESID 29 (T): ----- -0.022 ----- -1.092 1.040 0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 29 Average Difference: 0.196 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 25 Average Difference: 0.065 +/- 1.561 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 24 Average Difference: 0.140 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 28 Average Difference: -0.085 +/- 0.485 ppm