For BMRB entry 19396: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.117 0.451 RESID 2 (L): HA 4.646 4.646 4.501 0.145 RESID 2 (L): CA 53.404 53.404 53.577 -0.173 RESID 2 (L): CB 42.567 42.567 42.402 0.165 RESID 2 (L): H 8.622 8.622 8.264 0.358 RESID 3 (P): HA 4.500 4.500 4.555 -0.055 RESID 3 (P): C 177.335 177.335 177.444 -0.109 RESID 3 (P): CA 62.864 62.864 62.681 0.183 RESID 3 (P): CB 32.406 32.406 32.638 -0.232 RESID 4 (R): N 124.305 124.305 122.976 1.329 RESID 4 (R): HA 3.994 3.994 3.945 0.049 RESID 4 (R): CA 59.115 59.115 60.354 -1.239 RESID 4 (R): CB 30.298 30.298 30.051 0.247 RESID 4 (R): H 8.721 8.721 8.813 -0.093 RESID 5 (K): N 117.116 117.116 118.572 -1.456 RESID 5 (K): HA 4.048 4.048 4.064 -0.016 RESID 5 (K): C 178.657 178.657 178.816 -0.159 RESID 5 (K): CA 59.163 59.163 59.636 -0.473 RESID 5 (K): CB 32.635 32.635 32.049 0.586 RESID 5 (K): H 8.686 8.686 8.342 0.344 RESID 6 (I): N 119.465 119.465 120.480 -1.015 RESID 6 (I): HA 4.007 4.007 3.814 0.193 RESID 6 (I): C 180.162 180.162 177.663 2.499 RESID 6 (I): CA 62.758 62.758 63.525 -0.767 RESID 6 (I): CB 37.885 37.885 37.871 0.014 RESID 6 (I): H 7.364 7.364 7.366 -0.002 RESID 7 (L): N 121.958 121.958 120.465 1.493 RESID 7 (L): HA 4.038 4.038 3.853 0.185 RESID 7 (L): C 179.647 179.647 178.952 0.695 RESID 7 (L): CA 58.045 58.045 58.426 -0.381 RESID 7 (L): CB 42.252 42.252 41.413 0.839 RESID 7 (L): H 8.080 8.080 8.365 -0.285 RESID 8 (C): N 115.638 115.638 117.701 -2.063 RESID 8 (C): HA 4.548 4.548 4.121 0.427 RESID 8 (C): CB 36.142 36.142 25.334 10.808 RESID 8 (C): H 8.730 8.730 8.396 0.334 RESID 9 (A): N 124.009 124.009 123.453 0.556 RESID 9 (A): HA 4.184 4.184 3.991 0.193 RESID 9 (A): C 180.836 180.836 179.432 1.404 RESID 9 (A): CA 55.477 55.477 55.228 0.249 RESID 9 (A): CB 18.171 18.171 18.206 -0.035 RESID 9 (A): H 7.736 7.736 7.527 0.209 RESID 10 (I): N 119.305 119.305 118.335 0.970 RESID 10 (I): HA 3.739 3.739 3.711 0.028 RESID 10 (I): C 177.596 177.596 177.699 -0.103 RESID 10 (I): CA 64.534 64.534 64.745 -0.211 RESID 10 (I): CB 38.223 38.223 37.870 0.353 RESID 10 (I): H 8.101 8.101 7.420 0.681 RESID 11 (A): N 121.508 121.508 123.738 -2.230 RESID 11 (A): HA 3.942 3.942 4.096 -0.154 RESID 11 (A): C 179.663 179.663 179.532 0.131 RESID 11 (A): CA 55.290 55.290 55.325 -0.035 RESID 11 (A): CB 18.434 18.434 18.442 -0.008 RESID 11 (A): H 7.999 7.999 8.482 -0.483 RESID 12 (K): N 115.687 115.687 116.688 -1.001 RESID 12 (K): HA 4.059 4.059 4.081 -0.022 RESID 12 (K): CA 59.187 59.187 58.833 0.354 RESID 12 (K): CB 32.600 32.600 32.442 0.158 RESID 12 (K): H 8.058 8.058 8.033 0.025 RESID 13 (K): N 120.587 120.587 120.325 0.262 RESID 13 (K): HA 4.143 4.143 4.141 0.002 RESID 13 (K): C 178.141 178.141 178.434 -0.293 RESID 13 (K): CA 58.685 58.685 58.720 -0.035 RESID 13 (K): CB 32.600 32.600 32.590 0.010 RESID 13 (K): H 7.826 7.826 7.543 0.283 RESID 14 (K): N 116.430 116.430 116.455 -0.025 RESID 14 (K): HA 4.288 4.288 4.288 0.000 RESID 14 (K): CA 56.651 56.651 56.108 0.543 RESID 14 (K): CB 32.979 32.979 32.990 -0.011 RESID 14 (K): H 8.025 8.025 8.129 -0.104 RESID 15 (G): N 108.661 108.661 107.371 1.290 RESID 15 (G): C 174.966 174.966 174.004 0.962 RESID 15 (G): CA 46.409 46.409 45.211 1.198 RESID 15 (G): H 7.885 7.885 7.954 -0.069 RESID 16 (K): N 117.160 117.160 120.921 -3.761 RESID 16 (K): HA 4.407 4.407 4.661 -0.254 RESID 16 (K): C 175.840 175.840 174.505 1.335 RESID 16 (K): CA 54.744 54.744 55.358 -0.614 RESID 16 (K): CB 32.897 32.897 33.519 -0.622 RESID 16 (K): H 8.299 8.299 8.170 0.129 RESID 17 (C): N 123.378 123.378 123.334 0.044 RESID 17 (C): HA 4.331 4.331 4.753 -0.422 RESID 17 (C): C 172.022 172.022 173.259 -1.237 RESID 17 (C): CA 56.795 56.795 58.676 -1.881 RESID 17 (C): CB 39.930 39.930 27.259 12.671 RESID 17 (C): H 8.691 8.691 8.737 -0.046 RESID 18 (K): N 121.370 121.370 124.601 -3.231 RESID 18 (K): HA 4.538 4.538 4.541 -0.003 RESID 18 (K): CB 35.840 35.840 35.663 0.177 RESID 18 (K): H 7.708 7.708 8.279 -0.571 RESID 19 (G): N 111.141 111.141 109.543 1.598 RESID 19 (G): C 174.356 174.356 173.817 0.539 RESID 19 (G): CA 45.353 45.353 44.760 0.593 RESID 19 (G): H 9.036 9.036 8.499 0.537 RESID 20 (P): HA 4.371 4.371 4.441 -0.070 RESID 20 (P): C 178.505 178.505 178.342 0.163 RESID 20 (P): CA 64.938 64.938 63.190 1.748 RESID 20 (P): CB 32.256 32.256 32.361 -0.105 RESID 21 (L): N 116.727 116.727 122.232 -5.505 RESID 21 (L): HA 4.154 4.154 3.951 0.203 RESID 21 (L): CA 56.895 56.895 58.035 -1.140 RESID 21 (L): CB 41.972 41.972 41.756 0.216 RESID 21 (L): H 7.625 7.625 8.092 -0.467 RESID 22 (K): N 118.668 118.668 118.748 -0.080 RESID 22 (K): HA 4.063 4.063 4.046 0.017 RESID 22 (K): CA 59.719 59.719 59.450 0.269 RESID 22 (K): CB 32.167 32.167 32.325 -0.158 RESID 22 (K): H 7.583 7.583 8.111 -0.528 RESID 23 (L): N 116.195 116.195 120.835 -4.640 RESID 23 (L): HA 4.270 4.270 4.130 0.140 RESID 23 (L): CA 56.820 56.820 57.848 -1.028 RESID 23 (L): CB 41.944 41.944 41.372 0.572 RESID 23 (L): H 7.330 7.330 7.653 -0.323 RESID 24 (V): N 115.225 115.225 119.982 -4.757 RESID 24 (V): HA 3.982 3.982 3.776 0.206 RESID 24 (V): CA 64.319 64.319 66.053 -1.734 RESID 24 (V): CB 33.258 33.258 32.009 1.249 RESID 24 (V): H 7.326 7.326 8.273 -0.947 RESID 25 (C): N 115.376 115.376 115.829 -0.453 RESID 25 (C): HA 4.061 4.061 4.586 -0.525 RESID 25 (C): C 174.297 174.297 174.092 0.205 RESID 25 (C): CB 38.233 38.233 27.528 10.705 RESID 25 (C): H 8.258 8.258 8.162 0.096 RESID 26 (K): N 119.613 119.613 118.696 0.917 RESID 26 (K): HA 4.173 4.173 4.046 0.127 RESID 26 (K): C 175.125 175.125 175.606 -0.481 RESID 26 (K): CA 56.792 56.792 56.959 -0.167 RESID 26 (K): H 7.978 7.978 7.881 0.097 N HA C CA CB H RESID 3 (P): ----- -0.055 -0.109 0.183 -0.232 ----- RESID 4 (R): 1.329 0.049 ----- -1.239 0.247 -0.093 RESID 5 (K): -1.456 -0.016 -0.159 -0.473 0.586 0.344 RESID 6 (I): -1.015 0.193 2.499 -0.767 0.014 -0.002 RESID 7 (L): 1.493 0.185 0.695 -0.381 0.839 -0.285 RESID 8 (C): -2.063 0.427 ----- ----- 10.808 0.334 RESID 9 (A): 0.556 0.193 1.404 0.249 -0.035 0.209 RESID 10 (I): 0.970 0.028 -0.103 -0.211 0.353 0.681 RESID 11 (A): -2.230 -0.154 0.131 -0.035 -0.008 -0.483 RESID 12 (K): -1.001 -0.022 ----- 0.354 0.158 0.025 RESID 13 (K): 0.262 0.002 -0.293 -0.035 0.010 0.283 RESID 14 (K): -0.025 0.000 ----- 0.543 -0.011 -0.104 RESID 15 (G): 1.290 ----- 0.962 1.198 ----- -0.069 RESID 16 (K): -3.761 -0.254 1.335 -0.614 -0.622 0.129 RESID 17 (C): 0.044 -0.422 -1.237 -1.881 12.671 -0.046 RESID 18 (K): -3.231 -0.003 ----- ----- 0.177 -0.571 RESID 19 (G): 1.598 ----- 0.539 0.593 ----- 0.537 RESID 20 (P): ----- -0.070 0.163 1.748 -0.105 ----- RESID 21 (L): -5.505 0.203 ----- -1.140 0.216 -0.467 RESID 22 (K): -0.080 0.017 ----- 0.269 -0.158 -0.528 RESID 23 (L): -4.640 0.140 ----- -1.028 0.572 -0.323 RESID 24 (V): -4.757 0.206 ----- -1.734 1.249 -0.947 RESID 25 (C): -0.453 -0.525 0.205 ----- 10.705 0.096 RESID 26 (K): 0.917 0.127 -0.481 -0.167 ----- 0.097 DATA CS_STAT_INFO N RMS: 2.315 ppm Count: 23 Average Difference: 0.926 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 27 Average Difference: -0.061 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 15 Average Difference: -0.370 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 22 Average Difference: 0.215 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 4.241 ppm Count: 22 Average Difference: -1.709 +/- 3.973 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 23 Average Difference: 0.036 +/- 0.393 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.362 -0.794 RESID 2 (L): HA 4.646 4.646 4.485 0.161 RESID 2 (L): CA 53.404 53.404 53.624 -0.220 RESID 2 (L): CB 42.567 42.567 42.447 0.120 RESID 2 (L): H 8.622 8.622 8.259 0.363 RESID 3 (P): HA 4.500 4.500 4.621 -0.121 RESID 3 (P): C 177.335 177.335 177.330 0.005 RESID 3 (P): CA 62.864 62.864 61.996 0.868 RESID 3 (P): CB 32.406 32.406 32.882 -0.476 RESID 4 (R): N 124.305 124.305 122.010 2.295 RESID 4 (R): HA 3.994 3.994 3.939 0.055 RESID 4 (R): CA 59.115 59.115 59.542 -0.427 RESID 4 (R): CB 30.298 30.298 29.670 0.628 RESID 4 (R): H 8.721 8.721 8.801 -0.080 RESID 5 (K): N 117.116 117.116 118.168 -1.052 RESID 5 (K): HA 4.048 4.048 4.157 -0.109 RESID 5 (K): C 178.657 178.657 177.537 1.120 RESID 5 (K): CA 59.163 59.163 58.538 0.625 RESID 5 (K): CB 32.635 32.635 31.768 0.867 RESID 5 (K): H 8.686 8.686 8.349 0.337 RESID 6 (I): N 119.465 119.465 118.920 0.545 RESID 6 (I): HA 4.007 4.007 4.012 -0.005 RESID 6 (I): C 180.162 180.162 178.071 2.091 RESID 6 (I): CA 62.758 62.758 63.332 -0.574 RESID 6 (I): CB 37.885 37.885 39.015 -1.130 RESID 6 (I): H 7.364 7.364 7.576 -0.212 RESID 7 (L): N 121.958 121.958 121.625 0.333 RESID 7 (L): HA 4.038 4.038 3.876 0.162 RESID 7 (L): C 179.647 179.647 178.429 1.218 RESID 7 (L): CA 58.045 58.045 57.947 0.098 RESID 7 (L): CB 42.252 42.252 41.253 0.999 RESID 7 (L): H 8.080 8.080 8.391 -0.311 RESID 8 (C): N 115.638 115.638 118.808 -3.170 RESID 8 (C): HA 4.548 4.548 4.017 0.531 RESID 8 (C): CB 36.142 36.142 25.461 10.681 RESID 8 (C): H 8.730 8.730 8.119 0.611 RESID 9 (A): N 124.009 124.009 123.181 0.828 RESID 9 (A): HA 4.184 4.184 3.997 0.187 RESID 9 (A): C 180.836 180.836 179.541 1.295 RESID 9 (A): CA 55.477 55.477 55.231 0.246 RESID 9 (A): CB 18.171 18.171 18.394 -0.223 RESID 9 (A): H 7.736 7.736 7.558 0.178 RESID 10 (I): N 119.305 119.305 118.498 0.807 RESID 10 (I): HA 3.739 3.739 3.692 0.047 RESID 10 (I): C 177.596 177.596 177.773 -0.177 RESID 10 (I): CA 64.534 64.534 64.772 -0.238 RESID 10 (I): CB 38.223 38.223 37.837 0.386 RESID 10 (I): H 8.101 8.101 7.356 0.745 RESID 11 (A): N 121.508 121.508 123.526 -2.018 RESID 11 (A): HA 3.942 3.942 4.130 -0.188 RESID 11 (A): C 179.663 179.663 179.474 0.189 RESID 11 (A): CA 55.290 55.290 55.319 -0.029 RESID 11 (A): CB 18.434 18.434 18.486 -0.052 RESID 11 (A): H 7.999 7.999 8.646 -0.647 RESID 12 (K): N 115.687 115.687 116.612 -0.925 RESID 12 (K): HA 4.059 4.059 4.104 -0.045 RESID 12 (K): CA 59.187 59.187 58.705 0.482 RESID 12 (K): CB 32.600 32.600 32.421 0.179 RESID 12 (K): H 8.058 8.058 7.564 0.494 RESID 13 (K): N 120.587 120.587 119.529 1.058 RESID 13 (K): HA 4.143 4.143 4.155 -0.012 RESID 13 (K): C 178.141 178.141 178.464 -0.323 RESID 13 (K): CA 58.685 58.685 58.565 0.120 RESID 13 (K): CB 32.600 32.600 32.672 -0.072 RESID 13 (K): H 7.826 7.826 7.564 0.262 RESID 14 (K): N 116.430 116.430 116.617 -0.187 RESID 14 (K): HA 4.288 4.288 4.331 -0.043 RESID 14 (K): CA 56.651 56.651 55.739 0.912 RESID 14 (K): CB 32.979 32.979 32.833 0.146 RESID 14 (K): H 8.025 8.025 8.199 -0.174 RESID 15 (G): N 108.661 108.661 107.648 1.013 RESID 15 (G): C 174.966 174.966 173.962 1.004 RESID 15 (G): CA 46.409 46.409 45.276 1.133 RESID 15 (G): H 7.885 7.885 7.970 -0.085 RESID 16 (K): N 117.160 117.160 120.851 -3.691 RESID 16 (K): HA 4.407 4.407 4.674 -0.267 RESID 16 (K): C 175.840 175.840 174.335 1.505 RESID 16 (K): CA 54.744 54.744 55.505 -0.761 RESID 16 (K): CB 32.897 32.897 33.940 -1.043 RESID 16 (K): H 8.299 8.299 8.023 0.276 RESID 17 (C): N 123.378 123.378 123.898 -0.520 RESID 17 (C): HA 4.331 4.331 4.738 -0.407 RESID 17 (C): C 172.022 172.022 172.950 -0.928 RESID 17 (C): CA 56.795 56.795 58.771 -1.976 RESID 17 (C): CB 39.930 39.930 28.402 11.528 RESID 17 (C): H 8.691 8.691 8.689 0.002 RESID 18 (K): N 121.370 121.370 125.476 -4.106 RESID 18 (K): HA 4.538 4.538 4.472 0.066 RESID 18 (K): CB 35.840 35.840 36.183 -0.343 RESID 18 (K): H 7.708 7.708 8.028 -0.320 RESID 19 (G): N 111.141 111.141 109.111 2.030 RESID 19 (G): C 174.356 174.356 173.743 0.613 RESID 19 (G): CA 45.353 45.353 46.117 -0.764 RESID 19 (G): H 9.036 9.036 8.441 0.595 RESID 20 (P): HA 4.371 4.371 4.342 0.029 RESID 20 (P): C 178.505 178.505 178.139 0.366 RESID 20 (P): CA 64.938 64.938 64.918 0.020 RESID 20 (P): CB 32.256 32.256 31.823 0.433 RESID 21 (L): N 116.727 116.727 120.246 -3.519 RESID 21 (L): HA 4.154 4.154 4.069 0.085 RESID 21 (L): CA 56.895 56.895 57.788 -0.893 RESID 21 (L): CB 41.972 41.972 41.705 0.267 RESID 21 (L): H 7.625 7.625 7.945 -0.320 RESID 22 (K): N 118.668 118.668 119.006 -0.338 RESID 22 (K): HA 4.063 4.063 3.996 0.067 RESID 22 (K): CA 59.719 59.719 59.497 0.222 RESID 22 (K): CB 32.167 32.167 32.113 0.054 RESID 22 (K): H 7.583 7.583 7.450 0.133 RESID 23 (L): N 116.195 116.195 120.145 -3.950 RESID 23 (L): HA 4.270 4.270 4.145 0.125 RESID 23 (L): CA 56.820 56.820 57.656 -0.836 RESID 23 (L): CB 41.944 41.944 41.811 0.133 RESID 23 (L): H 7.330 7.330 7.495 -0.165 RESID 24 (V): N 115.225 115.225 119.327 -4.102 RESID 24 (V): HA 3.982 3.982 3.765 0.217 RESID 24 (V): CA 64.319 64.319 65.674 -1.355 RESID 24 (V): CB 33.258 33.258 32.039 1.219 RESID 24 (V): H 7.326 7.326 8.438 -1.112 RESID 25 (C): N 115.376 115.376 118.167 -2.791 RESID 25 (C): HA 4.061 4.061 4.486 -0.425 RESID 25 (C): C 174.297 174.297 174.296 0.001 RESID 25 (C): CB 38.233 38.233 27.472 10.761 RESID 25 (C): H 8.258 8.258 8.431 -0.173 RESID 26 (K): N 119.613 119.613 120.688 -1.075 RESID 26 (K): HA 4.173 4.173 4.055 0.118 RESID 26 (K): C 175.125 175.125 175.201 -0.076 RESID 26 (K): CA 56.792 56.792 57.030 -0.238 RESID 26 (K): H 7.978 7.978 7.900 0.078 N HA C CA CB H RESID 3 (P): ----- -0.121 0.005 0.868 -0.476 ----- RESID 4 (R): 2.295 0.055 ----- -0.427 0.628 -0.080 RESID 5 (K): -1.052 -0.109 1.120 0.625 0.867 0.337 RESID 6 (I): 0.545 -0.005 2.091 -0.574 -1.130 -0.212 RESID 7 (L): 0.333 0.162 1.218 0.098 0.999 -0.311 RESID 8 (C): -3.170 0.531 ----- ----- 10.681 0.611 RESID 9 (A): 0.828 0.187 1.295 0.246 -0.223 0.178 RESID 10 (I): 0.807 0.047 -0.177 -0.238 0.386 0.745 RESID 11 (A): -2.018 -0.188 0.189 -0.029 -0.052 -0.647 RESID 12 (K): -0.925 -0.045 ----- 0.482 0.179 0.494 RESID 13 (K): 1.058 -0.012 -0.323 0.120 -0.072 0.262 RESID 14 (K): -0.187 -0.043 ----- 0.912 0.146 -0.174 RESID 15 (G): 1.013 ----- 1.004 1.133 ----- -0.085 RESID 16 (K): -3.691 -0.267 1.505 -0.761 -1.043 0.276 RESID 17 (C): -0.520 -0.407 -0.928 -1.976 11.528 0.002 RESID 18 (K): -4.106 0.066 ----- ----- -0.343 -0.320 RESID 19 (G): 2.030 ----- 0.613 -0.764 ----- 0.595 RESID 20 (P): ----- 0.029 0.366 0.020 0.433 ----- RESID 21 (L): -3.519 0.085 ----- -0.893 0.267 -0.320 RESID 22 (K): -0.338 0.067 ----- 0.222 0.054 0.133 RESID 23 (L): -3.950 0.125 ----- -0.836 0.133 -0.165 RESID 24 (V): -4.102 0.217 ----- -1.355 1.219 -1.112 RESID 25 (C): -2.791 -0.425 0.001 ----- 10.761 -0.173 RESID 26 (K): -1.075 0.118 -0.076 -0.238 ----- 0.078 DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 23 Average Difference: 1.014 +/- 2.034 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 27 Average Difference: -0.071 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 15 Average Difference: -0.527 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.760 ppm Count: 22 Average Difference: 0.163 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 4.099 ppm Count: 22 Average Difference: -1.594 +/- 3.866 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 23 Average Difference: -0.021 +/- 0.430 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.928 -0.360 RESID 2 (L): HA 4.646 4.646 4.654 -0.008 RESID 2 (L): CA 53.404 53.404 53.517 -0.113 RESID 2 (L): CB 42.567 42.567 44.263 -1.696 RESID 2 (L): H 8.622 8.622 8.247 0.375 RESID 3 (P): HA 4.500 4.500 4.622 -0.122 RESID 3 (P): C 177.335 177.335 177.402 -0.067 RESID 3 (P): CA 62.864 62.864 62.217 0.647 RESID 3 (P): CB 32.406 32.406 32.957 -0.551 RESID 4 (R): N 124.305 124.305 122.178 2.127 RESID 4 (R): HA 3.994 3.994 3.928 0.066 RESID 4 (R): CA 59.115 59.115 60.260 -1.145 RESID 4 (R): CB 30.298 30.298 29.984 0.314 RESID 4 (R): H 8.721 8.721 8.807 -0.086 RESID 5 (K): N 117.116 117.116 118.902 -1.786 RESID 5 (K): HA 4.048 4.048 4.151 -0.103 RESID 5 (K): C 178.657 178.657 177.250 1.407 RESID 5 (K): CA 59.163 59.163 58.698 0.465 RESID 5 (K): CB 32.635 32.635 31.838 0.797 RESID 5 (K): H 8.686 8.686 8.436 0.250 RESID 6 (I): N 119.465 119.465 118.490 0.975 RESID 6 (I): HA 4.007 4.007 4.078 -0.071 RESID 6 (I): C 180.162 180.162 177.302 2.860 RESID 6 (I): CA 62.758 62.758 62.796 -0.038 RESID 6 (I): CB 37.885 37.885 39.214 -1.329 RESID 6 (I): H 7.364 7.364 7.665 -0.301 RESID 7 (L): N 121.958 121.958 121.995 -0.037 RESID 7 (L): HA 4.038 4.038 4.038 0.000 RESID 7 (L): C 179.647 179.647 178.379 1.268 RESID 7 (L): CA 58.045 58.045 57.494 0.551 RESID 7 (L): CB 42.252 42.252 41.423 0.829 RESID 7 (L): H 8.080 8.080 8.419 -0.339 RESID 8 (C): N 115.638 115.638 119.120 -3.482 RESID 8 (C): HA 4.548 4.548 3.994 0.554 RESID 8 (C): CB 36.142 36.142 25.324 10.818 RESID 8 (C): H 8.730 8.730 8.221 0.509 RESID 9 (A): N 124.009 124.009 123.338 0.671 RESID 9 (A): HA 4.184 4.184 4.009 0.175 RESID 9 (A): C 180.836 180.836 179.519 1.317 RESID 9 (A): CA 55.477 55.477 55.295 0.182 RESID 9 (A): CB 18.171 18.171 18.395 -0.224 RESID 9 (A): H 7.736 7.736 7.762 -0.026 RESID 10 (I): N 119.305 119.305 119.103 0.202 RESID 10 (I): HA 3.739 3.739 3.668 0.071 RESID 10 (I): C 177.596 177.596 178.099 -0.503 RESID 10 (I): CA 64.534 64.534 63.178 1.356 RESID 10 (I): CB 38.223 38.223 36.381 1.842 RESID 10 (I): H 8.101 8.101 7.674 0.427 RESID 11 (A): N 121.508 121.508 122.806 -1.298 RESID 11 (A): HA 3.942 3.942 4.064 -0.122 RESID 11 (A): C 179.663 179.663 179.622 0.041 RESID 11 (A): CA 55.290 55.290 55.188 0.102 RESID 11 (A): CB 18.434 18.434 18.301 0.133 RESID 11 (A): H 7.999 7.999 8.577 -0.578 RESID 12 (K): N 115.687 115.687 118.115 -2.428 RESID 12 (K): HA 4.059 4.059 4.052 0.007 RESID 12 (K): CA 59.187 59.187 58.816 0.371 RESID 12 (K): CB 32.600 32.600 32.459 0.141 RESID 12 (K): H 8.058 8.058 7.897 0.161 RESID 13 (K): N 120.587 120.587 118.900 1.687 RESID 13 (K): HA 4.143 4.143 4.154 -0.011 RESID 13 (K): C 178.141 178.141 178.994 -0.853 RESID 13 (K): CA 58.685 58.685 58.399 0.286 RESID 13 (K): CB 32.600 32.600 32.418 0.182 RESID 13 (K): H 7.826 7.826 7.995 -0.169 RESID 14 (K): N 116.430 116.430 116.965 -0.535 RESID 14 (K): HA 4.288 4.288 4.346 -0.058 RESID 14 (K): CA 56.651 56.651 55.705 0.946 RESID 14 (K): CB 32.979 32.979 32.818 0.161 RESID 14 (K): H 8.025 8.025 8.074 -0.049 RESID 15 (G): N 108.661 108.661 107.189 1.472 RESID 15 (G): C 174.966 174.966 174.540 0.426 RESID 15 (G): CA 46.409 46.409 45.597 0.812 RESID 15 (G): H 7.885 7.885 7.800 0.085 RESID 16 (K): N 117.160 117.160 121.432 -4.272 RESID 16 (K): HA 4.407 4.407 4.637 -0.230 RESID 16 (K): C 175.840 175.840 174.701 1.139 RESID 16 (K): CA 54.744 54.744 54.652 0.092 RESID 16 (K): CB 32.897 32.897 32.156 0.742 RESID 16 (K): H 8.299 8.299 8.005 0.294 RESID 17 (C): N 123.378 123.378 121.381 1.997 RESID 17 (C): HA 4.331 4.331 4.634 -0.303 RESID 17 (C): C 172.022 172.022 172.963 -0.941 RESID 17 (C): CA 56.795 56.795 58.826 -2.031 RESID 17 (C): CB 39.930 39.930 27.458 12.472 RESID 17 (C): H 8.691 8.691 8.220 0.471 RESID 18 (K): N 121.370 121.370 126.303 -4.933 RESID 18 (K): HA 4.538 4.538 4.466 0.072 RESID 18 (K): CB 35.840 35.840 35.976 -0.136 RESID 18 (K): H 7.708 7.708 8.339 -0.631 RESID 19 (G): N 111.141 111.141 110.262 0.879 RESID 19 (G): C 174.356 174.356 173.385 0.971 RESID 19 (G): CA 45.353 45.353 46.427 -1.074 RESID 19 (G): H 9.036 9.036 8.488 0.548 RESID 20 (P): HA 4.371 4.371 4.262 0.109 RESID 20 (P): C 178.505 178.505 178.197 0.308 RESID 20 (P): CA 64.938 64.938 65.593 -0.655 RESID 20 (P): CB 32.256 32.256 31.729 0.527 RESID 21 (L): N 116.727 116.727 117.930 -1.203 RESID 21 (L): HA 4.154 4.154 4.103 0.051 RESID 21 (L): CA 56.895 56.895 57.559 -0.664 RESID 21 (L): CB 41.972 41.972 41.341 0.631 RESID 21 (L): H 7.625 7.625 7.911 -0.286 RESID 22 (K): N 118.668 118.668 119.816 -1.148 RESID 22 (K): HA 4.063 4.063 4.082 -0.019 RESID 22 (K): CA 59.719 59.719 59.227 0.492 RESID 22 (K): CB 32.167 32.167 32.315 -0.148 RESID 22 (K): H 7.583 7.583 7.422 0.161 RESID 23 (L): N 116.195 116.195 120.388 -4.193 RESID 23 (L): HA 4.270 4.270 4.030 0.240 RESID 23 (L): CA 56.820 56.820 57.819 -0.999 RESID 23 (L): CB 41.944 41.944 42.190 -0.246 RESID 23 (L): H 7.330 7.330 7.917 -0.587 RESID 24 (V): N 115.225 115.225 117.787 -2.562 RESID 24 (V): HA 3.982 3.982 3.803 0.179 RESID 24 (V): CA 64.319 64.319 65.111 -0.792 RESID 24 (V): CB 33.258 33.258 32.040 1.218 RESID 24 (V): H 7.326 7.326 8.178 -0.852 RESID 25 (C): N 115.376 115.376 116.648 -1.272 RESID 25 (C): HA 4.061 4.061 4.655 -0.594 RESID 25 (C): C 174.297 174.297 173.433 0.864 RESID 25 (C): CB 38.233 38.233 27.180 11.053 RESID 25 (C): H 8.258 8.258 8.371 -0.113 RESID 26 (K): N 119.613 119.613 116.536 3.077 RESID 26 (K): HA 4.173 4.173 3.996 0.177 RESID 26 (K): C 175.125 175.125 175.656 -0.531 RESID 26 (K): CA 56.792 56.792 56.789 0.003 RESID 26 (K): H 7.978 7.978 7.818 0.160 N HA C CA CB H RESID 3 (P): ----- -0.122 -0.067 0.647 -0.551 ----- RESID 4 (R): 2.127 0.066 ----- -1.145 0.314 -0.086 RESID 5 (K): -1.786 -0.103 1.407 0.465 0.797 0.250 RESID 6 (I): 0.975 -0.071 2.860 -0.038 -1.329 -0.301 RESID 7 (L): -0.037 0.000 1.268 0.551 0.829 -0.339 RESID 8 (C): -3.482 0.554 ----- ----- 10.818 0.509 RESID 9 (A): 0.671 0.175 1.317 0.182 -0.224 -0.026 RESID 10 (I): 0.202 0.071 -0.503 1.356 1.842 0.427 RESID 11 (A): -1.298 -0.122 0.041 0.102 0.133 -0.578 RESID 12 (K): -2.428 0.007 ----- 0.371 0.141 0.161 RESID 13 (K): 1.687 -0.011 -0.853 0.286 0.182 -0.169 RESID 14 (K): -0.535 -0.058 ----- 0.946 0.161 -0.049 RESID 15 (G): 1.472 ----- 0.426 0.812 ----- 0.085 RESID 16 (K): -4.272 -0.230 1.139 0.092 0.742 0.294 RESID 17 (C): 1.997 -0.303 -0.941 -2.031 12.472 0.471 RESID 18 (K): -4.933 0.072 ----- ----- -0.136 -0.631 RESID 19 (G): 0.879 ----- 0.971 -1.074 ----- 0.548 RESID 20 (P): ----- 0.109 0.308 -0.655 0.527 ----- RESID 21 (L): -1.203 0.051 ----- -0.664 0.631 -0.286 RESID 22 (K): -1.148 -0.019 ----- 0.492 -0.148 0.161 RESID 23 (L): -4.193 0.240 ----- -0.999 -0.246 -0.587 RESID 24 (V): -2.562 0.179 ----- -0.792 1.218 -0.852 RESID 25 (C): -1.272 -0.594 0.864 ----- 11.053 -0.113 RESID 26 (K): 3.077 0.177 -0.531 0.003 ----- 0.160 DATA CS_STAT_INFO N RMS: 2.281 ppm Count: 23 Average Difference: 0.714 +/- 2.215 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 27 Average Difference: -0.069 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 15 Average Difference: -0.514 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 22 Average Difference: 0.055 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 4.304 ppm Count: 22 Average Difference: -1.706 +/- 4.044 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 23 Average Difference: 0.025 +/- 0.397 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.384 0.184 RESID 2 (L): HA 4.646 4.646 4.484 0.162 RESID 2 (L): CA 53.404 53.404 53.620 -0.216 RESID 2 (L): CB 42.567 42.567 42.361 0.207 RESID 2 (L): H 8.622 8.622 8.246 0.376 RESID 3 (P): HA 4.500 4.500 4.566 -0.066 RESID 3 (P): C 177.335 177.335 177.542 -0.207 RESID 3 (P): CA 62.864 62.864 62.648 0.216 RESID 3 (P): CB 32.406 32.406 32.687 -0.281 RESID 4 (R): N 124.305 124.305 123.063 1.242 RESID 4 (R): HA 3.994 3.994 3.938 0.056 RESID 4 (R): CA 59.115 59.115 60.400 -1.284 RESID 4 (R): CB 30.298 30.298 30.015 0.283 RESID 4 (R): H 8.721 8.721 8.786 -0.065 RESID 5 (K): N 117.116 117.116 118.540 -1.424 RESID 5 (K): HA 4.048 4.048 4.133 -0.085 RESID 5 (K): C 178.657 178.657 178.555 0.102 RESID 5 (K): CA 59.163 59.163 58.891 0.272 RESID 5 (K): CB 32.635 32.635 31.648 0.987 RESID 5 (K): H 8.686 8.686 8.386 0.300 RESID 6 (I): N 119.465 119.465 121.561 -2.096 RESID 6 (I): HA 4.007 4.007 3.826 0.181 RESID 6 (I): C 180.162 180.162 177.645 2.517 RESID 6 (I): CA 62.758 62.758 63.300 -0.541 RESID 6 (I): CB 37.885 37.885 37.946 -0.061 RESID 6 (I): H 7.364 7.364 7.290 0.074 RESID 7 (L): N 121.958 121.958 120.459 1.499 RESID 7 (L): HA 4.038 4.038 3.877 0.161 RESID 7 (L): C 179.647 179.647 178.997 0.650 RESID 7 (L): CA 58.045 58.045 58.140 -0.095 RESID 7 (L): CB 42.252 42.252 41.336 0.916 RESID 7 (L): H 8.080 8.080 8.323 -0.243 RESID 8 (C): N 115.638 115.638 118.753 -3.115 RESID 8 (C): HA 4.548 4.548 4.019 0.529 RESID 8 (C): CB 36.142 36.142 25.610 10.532 RESID 8 (C): H 8.730 8.730 8.525 0.205 RESID 9 (A): N 124.009 124.009 123.228 0.781 RESID 9 (A): HA 4.184 4.184 4.024 0.160 RESID 9 (A): C 180.836 180.836 179.553 1.283 RESID 9 (A): CA 55.477 55.477 55.163 0.314 RESID 9 (A): CB 18.171 18.171 18.420 -0.249 RESID 9 (A): H 7.736 7.736 7.619 0.117 RESID 10 (I): N 119.305 119.305 118.914 0.391 RESID 10 (I): HA 3.739 3.739 3.679 0.060 RESID 10 (I): C 177.596 177.596 178.095 -0.499 RESID 10 (I): CA 64.534 64.534 63.145 1.389 RESID 10 (I): CB 38.223 38.223 36.449 1.774 RESID 10 (I): H 8.101 8.101 7.869 0.232 RESID 11 (A): N 121.508 121.508 122.652 -1.144 RESID 11 (A): HA 3.942 3.942 4.093 -0.151 RESID 11 (A): C 179.663 179.663 179.281 0.382 RESID 11 (A): CA 55.290 55.290 55.389 -0.099 RESID 11 (A): CB 18.434 18.434 18.700 -0.266 RESID 11 (A): H 7.999 7.999 8.552 -0.553 RESID 12 (K): N 115.687 115.687 116.705 -1.018 RESID 12 (K): HA 4.059 4.059 4.161 -0.102 RESID 12 (K): CA 59.187 59.187 58.429 0.758 RESID 12 (K): CB 32.600 32.600 32.291 0.308 RESID 12 (K): H 8.058 8.058 7.606 0.452 RESID 13 (K): N 120.587 120.587 120.475 0.112 RESID 13 (K): HA 4.143 4.143 4.166 -0.023 RESID 13 (K): C 178.141 178.141 178.386 -0.245 RESID 13 (K): CA 58.685 58.685 58.690 -0.005 RESID 13 (K): CB 32.600 32.600 32.692 -0.092 RESID 13 (K): H 7.826 7.826 7.743 0.083 RESID 14 (K): N 116.430 116.430 116.540 -0.110 RESID 14 (K): HA 4.288 4.288 4.293 -0.005 RESID 14 (K): CA 56.651 56.651 56.031 0.620 RESID 14 (K): CB 32.979 32.979 32.933 0.046 RESID 14 (K): H 8.025 8.025 7.994 0.031 RESID 15 (G): N 108.661 108.661 107.135 1.526 RESID 15 (G): C 174.966 174.966 174.462 0.504 RESID 15 (G): CA 46.409 46.409 45.468 0.942 RESID 15 (G): H 7.885 7.885 7.811 0.074 RESID 16 (K): N 117.160 117.160 121.564 -4.404 RESID 16 (K): HA 4.407 4.407 4.657 -0.250 RESID 16 (K): C 175.840 175.840 174.570 1.270 RESID 16 (K): CA 54.744 54.744 54.717 0.027 RESID 16 (K): CB 32.897 32.897 32.225 0.672 RESID 16 (K): H 8.299 8.299 8.135 0.164 RESID 17 (C): N 123.378 123.378 122.256 1.122 RESID 17 (C): HA 4.331 4.331 4.748 -0.417 RESID 17 (C): C 172.022 172.022 172.914 -0.892 RESID 17 (C): CA 56.795 56.795 58.381 -1.586 RESID 17 (C): CB 39.930 39.930 28.064 11.866 RESID 17 (C): H 8.691 8.691 8.339 0.352 RESID 18 (K): N 121.370 121.370 125.518 -4.148 RESID 18 (K): HA 4.538 4.538 4.430 0.108 RESID 18 (K): CB 35.840 35.840 36.143 -0.303 RESID 18 (K): H 7.708 7.708 8.209 -0.501 RESID 19 (G): N 111.141 111.141 110.700 0.441 RESID 19 (G): C 174.356 174.356 173.717 0.639 RESID 19 (G): CA 45.353 45.353 46.844 -1.491 RESID 19 (G): H 9.036 9.036 8.599 0.437 RESID 20 (P): HA 4.371 4.371 4.322 0.049 RESID 20 (P): C 178.505 178.505 178.348 0.157 RESID 20 (P): CA 64.938 64.938 65.448 -0.510 RESID 20 (P): CB 32.256 32.256 31.684 0.572 RESID 21 (L): N 116.727 116.727 119.464 -2.737 RESID 21 (L): HA 4.154 4.154 4.120 0.034 RESID 21 (L): CA 56.895 56.895 57.233 -0.338 RESID 21 (L): CB 41.972 41.972 41.286 0.686 RESID 21 (L): H 7.625 7.625 7.963 -0.338 RESID 22 (K): N 118.668 118.668 119.904 -1.236 RESID 22 (K): HA 4.063 4.063 4.043 0.020 RESID 22 (K): CA 59.719 59.719 59.403 0.316 RESID 22 (K): CB 32.167 32.167 32.320 -0.153 RESID 22 (K): H 7.583 7.583 7.378 0.205 RESID 23 (L): N 116.195 116.195 120.486 -4.291 RESID 23 (L): HA 4.270 4.270 4.024 0.246 RESID 23 (L): CA 56.820 56.820 57.854 -1.034 RESID 23 (L): CB 41.944 41.944 42.179 -0.235 RESID 23 (L): H 7.330 7.330 7.883 -0.553 RESID 24 (V): N 115.225 115.225 118.865 -3.640 RESID 24 (V): HA 3.982 3.982 3.828 0.154 RESID 24 (V): CA 64.319 64.319 65.776 -1.457 RESID 24 (V): CB 33.258 33.258 32.159 1.099 RESID 24 (V): H 7.326 7.326 8.221 -0.895 RESID 25 (C): N 115.376 115.376 117.201 -1.825 RESID 25 (C): HA 4.061 4.061 4.538 -0.477 RESID 25 (C): C 174.297 174.297 173.953 0.344 RESID 25 (C): CB 38.233 38.233 27.905 10.328 RESID 25 (C): H 8.258 8.258 7.980 0.278 RESID 26 (K): N 119.613 119.613 120.905 -1.292 RESID 26 (K): HA 4.173 4.173 4.034 0.139 RESID 26 (K): C 175.125 175.125 174.786 0.339 RESID 26 (K): CA 56.792 56.792 56.969 -0.177 RESID 26 (K): H 7.978 7.978 8.130 -0.152 N HA C CA CB H RESID 3 (P): ----- -0.066 -0.207 0.216 -0.281 ----- RESID 4 (R): 1.242 0.056 ----- -1.284 0.283 -0.065 RESID 5 (K): -1.424 -0.085 0.102 0.272 0.987 0.300 RESID 6 (I): -2.096 0.181 2.517 -0.541 -0.061 0.074 RESID 7 (L): 1.499 0.161 0.650 -0.095 0.916 -0.243 RESID 8 (C): -3.115 0.529 ----- ----- 10.532 0.205 RESID 9 (A): 0.781 0.160 1.283 0.314 -0.249 0.117 RESID 10 (I): 0.391 0.060 -0.499 1.389 1.774 0.232 RESID 11 (A): -1.144 -0.151 0.382 -0.099 -0.266 -0.553 RESID 12 (K): -1.018 -0.102 ----- 0.758 0.308 0.452 RESID 13 (K): 0.112 -0.023 -0.245 -0.005 -0.092 0.083 RESID 14 (K): -0.110 -0.005 ----- 0.620 0.046 0.031 RESID 15 (G): 1.526 ----- 0.504 0.942 ----- 0.074 RESID 16 (K): -4.404 -0.250 1.270 0.027 0.672 0.164 RESID 17 (C): 1.122 -0.417 -0.892 -1.586 11.866 0.352 RESID 18 (K): -4.148 0.108 ----- ----- -0.303 -0.501 RESID 19 (G): 0.441 ----- 0.639 -1.491 ----- 0.437 RESID 20 (P): ----- 0.049 0.157 -0.510 0.572 ----- RESID 21 (L): -2.737 0.034 ----- -0.338 0.686 -0.338 RESID 22 (K): -1.236 0.020 ----- 0.316 -0.153 0.205 RESID 23 (L): -4.291 0.246 ----- -1.034 -0.235 -0.553 RESID 24 (V): -3.640 0.154 ----- -1.457 1.099 -0.895 RESID 25 (C): -1.825 -0.477 0.344 ----- 10.328 0.278 RESID 26 (K): -1.292 0.139 0.339 -0.177 ----- -0.152 DATA CS_STAT_INFO N RMS: 2.178 ppm Count: 23 Average Difference: 1.095 +/- 1.926 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 27 Average Difference: -0.083 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 15 Average Difference: -0.423 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 22 Average Difference: 0.181 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 4.081 ppm Count: 22 Average Difference: -1.756 +/- 3.771 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 23 Average Difference: -0.004 +/- 0.362 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.353 0.215 RESID 2 (L): HA 4.646 4.646 4.536 0.110 RESID 2 (L): CA 53.404 53.404 53.343 0.061 RESID 2 (L): CB 42.567 42.567 41.693 0.874 RESID 2 (L): H 8.622 8.622 8.302 0.320 RESID 3 (P): HA 4.500 4.500 4.561 -0.061 RESID 3 (P): C 177.335 177.335 177.462 -0.127 RESID 3 (P): CA 62.864 62.864 62.760 0.104 RESID 3 (P): CB 32.406 32.406 32.601 -0.195 RESID 4 (R): N 124.305 124.305 124.099 0.206 RESID 4 (R): HA 3.994 3.994 3.897 0.097 RESID 4 (R): CA 59.115 59.115 59.596 -0.481 RESID 4 (R): CB 30.298 30.298 29.954 0.344 RESID 4 (R): H 8.721 8.721 8.810 -0.089 RESID 5 (K): N 117.116 117.116 119.286 -2.170 RESID 5 (K): HA 4.048 4.048 4.134 -0.086 RESID 5 (K): C 178.657 178.657 178.163 0.494 RESID 5 (K): CA 59.163 59.163 58.468 0.695 RESID 5 (K): CB 32.635 32.635 31.602 1.032 RESID 5 (K): H 8.686 8.686 8.266 0.420 RESID 6 (I): N 119.465 119.465 118.525 0.940 RESID 6 (I): HA 4.007 4.007 3.978 0.029 RESID 6 (I): C 180.162 180.162 178.169 1.993 RESID 6 (I): CA 62.758 62.758 63.290 -0.532 RESID 6 (I): CB 37.885 37.885 38.440 -0.555 RESID 6 (I): H 7.364 7.364 7.673 -0.309 RESID 7 (L): N 121.958 121.958 122.292 -0.334 RESID 7 (L): HA 4.038 4.038 3.988 0.050 RESID 7 (L): C 179.647 179.647 178.348 1.299 RESID 7 (L): CA 58.045 58.045 57.566 0.479 RESID 7 (L): CB 42.252 42.252 41.398 0.854 RESID 7 (L): H 8.080 8.080 8.501 -0.421 RESID 8 (C): N 115.638 115.638 118.672 -3.034 RESID 8 (C): HA 4.548 4.548 3.983 0.565 RESID 8 (C): CB 36.142 36.142 25.319 10.823 RESID 8 (C): H 8.730 8.730 8.076 0.654 RESID 9 (A): N 124.009 124.009 123.090 0.919 RESID 9 (A): HA 4.184 4.184 4.027 0.157 RESID 9 (A): C 180.836 180.836 179.459 1.377 RESID 9 (A): CA 55.477 55.477 55.214 0.263 RESID 9 (A): CB 18.171 18.171 18.490 -0.319 RESID 9 (A): H 7.736 7.736 7.688 0.048 RESID 10 (I): N 119.305 119.305 118.830 0.475 RESID 10 (I): HA 3.739 3.739 3.702 0.037 RESID 10 (I): C 177.596 177.596 178.100 -0.504 RESID 10 (I): CA 64.534 64.534 62.701 1.833 RESID 10 (I): CB 38.223 38.223 36.307 1.916 RESID 10 (I): H 8.101 8.101 7.494 0.607 RESID 11 (A): N 121.508 121.508 122.316 -0.808 RESID 11 (A): HA 3.942 3.942 3.914 0.028 RESID 11 (A): C 179.663 179.663 179.538 0.125 RESID 11 (A): CA 55.290 55.290 55.569 -0.279 RESID 11 (A): CB 18.434 18.434 18.175 0.259 RESID 11 (A): H 7.999 7.999 8.633 -0.634 RESID 12 (K): N 115.687 115.687 118.352 -2.665 RESID 12 (K): HA 4.059 4.059 4.068 -0.009 RESID 12 (K): CA 59.187 59.187 59.201 -0.014 RESID 12 (K): CB 32.600 32.600 32.402 0.198 RESID 12 (K): H 8.058 8.058 7.618 0.440 RESID 13 (K): N 120.587 120.587 120.966 -0.379 RESID 13 (K): HA 4.143 4.143 4.058 0.085 RESID 13 (K): C 178.141 178.141 178.594 -0.453 RESID 13 (K): CA 58.685 58.685 58.922 -0.237 RESID 13 (K): CB 32.600 32.600 32.467 0.133 RESID 13 (K): H 7.826 7.826 7.772 0.054 RESID 14 (K): N 116.430 116.430 115.971 0.459 RESID 14 (K): HA 4.288 4.288 4.384 -0.096 RESID 14 (K): CA 56.651 56.651 55.289 1.362 RESID 14 (K): CB 32.979 32.979 32.695 0.284 RESID 14 (K): H 8.025 8.025 8.178 -0.153 RESID 15 (G): N 108.661 108.661 107.379 1.282 RESID 15 (G): C 174.966 174.966 175.162 -0.196 RESID 15 (G): CA 46.409 46.409 45.755 0.654 RESID 15 (G): H 7.885 7.885 7.573 0.312 RESID 16 (K): N 117.160 117.160 119.880 -2.720 RESID 16 (K): HA 4.407 4.407 4.424 -0.017 RESID 16 (K): C 175.840 175.840 176.552 -0.712 RESID 16 (K): CA 54.744 54.744 55.813 -1.069 RESID 16 (K): CB 32.897 32.897 33.527 -0.630 RESID 16 (K): H 8.299 8.299 8.150 0.149 RESID 17 (C): N 123.378 123.378 122.118 1.260 RESID 17 (C): HA 4.331 4.331 4.345 -0.014 RESID 17 (C): C 172.022 172.022 173.932 -1.910 RESID 17 (C): CA 56.795 56.795 60.161 -3.366 RESID 17 (C): CB 39.930 39.930 25.748 14.182 RESID 17 (C): H 8.691 8.691 7.631 1.060 RESID 18 (K): N 121.370 121.370 127.429 -6.059 RESID 18 (K): HA 4.538 4.538 4.465 0.073 RESID 18 (K): CB 35.840 35.840 36.312 -0.472 RESID 18 (K): H 7.708 7.708 8.164 -0.456 RESID 19 (G): N 111.141 111.141 110.601 0.540 RESID 19 (G): C 174.356 174.356 173.718 0.638 RESID 19 (G): CA 45.353 45.353 46.769 -1.416 RESID 19 (G): H 9.036 9.036 8.592 0.444 RESID 20 (P): HA 4.371 4.371 4.323 0.048 RESID 20 (P): C 178.505 178.505 178.313 0.192 RESID 20 (P): CA 64.938 64.938 65.389 -0.451 RESID 20 (P): CB 32.256 32.256 31.700 0.557 RESID 21 (L): N 116.727 116.727 119.531 -2.804 RESID 21 (L): HA 4.154 4.154 4.131 0.023 RESID 21 (L): CA 56.895 56.895 57.215 -0.320 RESID 21 (L): CB 41.972 41.972 41.275 0.697 RESID 21 (L): H 7.625 7.625 7.973 -0.348 RESID 22 (K): N 118.668 118.668 119.613 -0.945 RESID 22 (K): HA 4.063 4.063 4.026 0.037 RESID 22 (K): CA 59.719 59.719 59.391 0.328 RESID 22 (K): CB 32.167 32.167 32.240 -0.073 RESID 22 (K): H 7.583 7.583 7.397 0.186 RESID 23 (L): N 116.195 116.195 119.891 -3.696 RESID 23 (L): HA 4.270 4.270 4.106 0.164 RESID 23 (L): CA 56.820 56.820 57.483 -0.663 RESID 23 (L): CB 41.944 41.944 41.888 0.056 RESID 23 (L): H 7.330 7.330 7.741 -0.411 RESID 24 (V): N 115.225 115.225 117.805 -2.580 RESID 24 (V): HA 3.982 3.982 3.828 0.154 RESID 24 (V): CA 64.319 64.319 65.105 -0.786 RESID 24 (V): CB 33.258 33.258 32.016 1.242 RESID 24 (V): H 7.326 7.326 8.071 -0.745 RESID 25 (C): N 115.376 115.376 117.184 -1.808 RESID 25 (C): HA 4.061 4.061 4.552 -0.491 RESID 25 (C): C 174.297 174.297 173.901 0.396 RESID 25 (C): CB 38.233 38.233 28.583 9.650 RESID 25 (C): H 8.258 8.258 8.342 -0.084 RESID 26 (K): N 119.613 119.613 121.583 -1.970 RESID 26 (K): HA 4.173 4.173 4.042 0.131 RESID 26 (K): C 175.125 175.125 175.028 0.097 RESID 26 (K): CA 56.792 56.792 57.198 -0.406 RESID 26 (K): H 7.978 7.978 7.979 -0.001 N HA C CA CB H RESID 3 (P): ----- -0.061 -0.127 0.104 -0.195 ----- RESID 4 (R): 0.206 0.097 ----- -0.481 0.344 -0.089 RESID 5 (K): -2.170 -0.086 0.494 0.695 1.032 0.420 RESID 6 (I): 0.940 0.029 1.993 -0.532 -0.555 -0.309 RESID 7 (L): -0.334 0.050 1.299 0.479 0.854 -0.421 RESID 8 (C): -3.034 0.565 ----- ----- 10.823 0.654 RESID 9 (A): 0.919 0.157 1.377 0.263 -0.319 0.048 RESID 10 (I): 0.475 0.037 -0.504 1.833 1.916 0.607 RESID 11 (A): -0.808 0.028 0.125 -0.279 0.259 -0.634 RESID 12 (K): -2.665 -0.009 ----- -0.014 0.198 0.440 RESID 13 (K): -0.379 0.085 -0.453 -0.237 0.133 0.054 RESID 14 (K): 0.459 -0.096 ----- 1.362 0.284 -0.153 RESID 15 (G): 1.282 ----- -0.196 0.654 ----- 0.312 RESID 16 (K): -2.720 -0.017 -0.712 -1.069 -0.630 0.149 RESID 17 (C): 1.260 -0.014 -1.910 -3.366 14.182 1.060 RESID 18 (K): -6.059 0.073 ----- ----- -0.472 -0.456 RESID 19 (G): 0.540 ----- 0.638 -1.416 ----- 0.444 RESID 20 (P): ----- 0.048 0.192 -0.451 0.557 ----- RESID 21 (L): -2.804 0.023 ----- -0.320 0.697 -0.348 RESID 22 (K): -0.945 0.037 ----- 0.328 -0.073 0.186 RESID 23 (L): -3.696 0.164 ----- -0.663 0.056 -0.411 RESID 24 (V): -2.580 0.154 ----- -0.786 1.242 -0.745 RESID 25 (C): -1.808 -0.491 0.396 ----- 9.650 -0.084 RESID 26 (K): -1.970 0.131 0.097 -0.406 ----- -0.001 DATA CS_STAT_INFO N RMS: 2.167 ppm Count: 23 Average Difference: 1.116 +/- 1.899 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 27 Average Difference: -0.101 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 15 Average Difference: -0.181 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 22 Average Difference: 0.193 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 4.376 ppm Count: 22 Average Difference: -1.857 +/- 4.056 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 23 Average Difference: -0.045 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.277 0.291 RESID 2 (L): HA 4.646 4.646 4.505 0.141 RESID 2 (L): CA 53.404 53.404 53.586 -0.182 RESID 2 (L): CB 42.567 42.567 42.411 0.156 RESID 2 (L): H 8.622 8.622 8.254 0.368 RESID 3 (P): HA 4.500 4.500 4.579 -0.079 RESID 3 (P): C 177.335 177.335 177.564 -0.229 RESID 3 (P): CA 62.864 62.864 62.661 0.203 RESID 3 (P): CB 32.406 32.406 32.690 -0.284 RESID 4 (R): N 124.305 124.305 123.873 0.432 RESID 4 (R): HA 3.994 3.994 3.890 0.104 RESID 4 (R): CA 59.115 59.115 60.554 -1.439 RESID 4 (R): CB 30.298 30.298 30.056 0.242 RESID 4 (R): H 8.721 8.721 8.820 -0.099 RESID 5 (K): N 117.116 117.116 117.997 -0.881 RESID 5 (K): HA 4.048 4.048 4.047 0.001 RESID 5 (K): C 178.657 178.657 178.473 0.184 RESID 5 (K): CA 59.163 59.163 59.096 0.067 RESID 5 (K): CB 32.635 32.635 31.944 0.691 RESID 5 (K): H 8.686 8.686 8.279 0.407 RESID 6 (I): N 119.465 119.465 117.928 1.537 RESID 6 (I): HA 4.007 4.007 4.015 -0.008 RESID 6 (I): C 180.162 180.162 178.050 2.112 RESID 6 (I): CA 62.758 62.758 62.928 -0.170 RESID 6 (I): CB 37.885 37.885 38.494 -0.609 RESID 6 (I): H 7.364 7.364 7.574 -0.210 RESID 7 (L): N 121.958 121.958 122.260 -0.302 RESID 7 (L): HA 4.038 4.038 4.029 0.009 RESID 7 (L): C 179.647 179.647 178.274 1.373 RESID 7 (L): CA 58.045 58.045 57.432 0.613 RESID 7 (L): CB 42.252 42.252 41.465 0.786 RESID 7 (L): H 8.080 8.080 8.514 -0.434 RESID 8 (C): N 115.638 115.638 118.858 -3.220 RESID 8 (C): HA 4.548 4.548 3.996 0.552 RESID 8 (C): CB 36.142 36.142 25.207 10.935 RESID 8 (C): H 8.730 8.730 8.112 0.618 RESID 9 (A): N 124.009 124.009 123.403 0.606 RESID 9 (A): HA 4.184 4.184 3.992 0.192 RESID 9 (A): C 180.836 180.836 179.545 1.291 RESID 9 (A): CA 55.477 55.477 55.240 0.237 RESID 9 (A): CB 18.171 18.171 18.456 -0.285 RESID 9 (A): H 7.736 7.736 7.637 0.099 RESID 10 (I): N 119.305 119.305 118.532 0.773 RESID 10 (I): HA 3.739 3.739 3.666 0.073 RESID 10 (I): C 177.596 177.596 177.820 -0.224 RESID 10 (I): CA 64.534 64.534 64.747 -0.213 RESID 10 (I): CB 38.223 38.223 37.767 0.456 RESID 10 (I): H 8.101 8.101 7.349 0.752 RESID 11 (A): N 121.508 121.508 123.215 -1.707 RESID 11 (A): HA 3.942 3.942 3.964 -0.022 RESID 11 (A): C 179.663 179.663 179.432 0.231 RESID 11 (A): CA 55.290 55.290 55.361 -0.071 RESID 11 (A): CB 18.434 18.434 18.283 0.151 RESID 11 (A): H 7.999 7.999 8.614 -0.615 RESID 12 (K): N 115.687 115.687 116.674 -0.987 RESID 12 (K): HA 4.059 4.059 4.092 -0.033 RESID 12 (K): CA 59.187 59.187 58.721 0.466 RESID 12 (K): CB 32.600 32.600 32.292 0.308 RESID 12 (K): H 8.058 8.058 7.507 0.551 RESID 13 (K): N 120.587 120.587 118.497 2.090 RESID 13 (K): HA 4.143 4.143 4.225 -0.082 RESID 13 (K): C 178.141 178.141 178.315 -0.174 RESID 13 (K): CA 58.685 58.685 58.026 0.659 RESID 13 (K): CB 32.600 32.600 32.330 0.270 RESID 13 (K): H 7.826 7.826 7.470 0.356 RESID 14 (K): N 116.430 116.430 116.899 -0.469 RESID 14 (K): HA 4.288 4.288 4.320 -0.032 RESID 14 (K): CA 56.651 56.651 55.779 0.872 RESID 14 (K): CB 32.979 32.979 32.996 -0.017 RESID 14 (K): H 8.025 8.025 8.175 -0.150 RESID 15 (G): N 108.661 108.661 107.070 1.591 RESID 15 (G): C 174.966 174.966 174.685 0.281 RESID 15 (G): CA 46.409 46.409 45.281 1.129 RESID 15 (G): H 7.885 7.885 8.279 -0.394 RESID 16 (K): N 117.160 117.160 120.584 -3.424 RESID 16 (K): HA 4.407 4.407 4.536 -0.129 RESID 16 (K): C 175.840 175.840 175.098 0.742 RESID 16 (K): CA 54.744 54.744 55.258 -0.514 RESID 16 (K): CB 32.897 32.897 32.417 0.480 RESID 16 (K): H 8.299 8.299 8.154 0.145 RESID 17 (C): N 123.378 123.378 120.715 2.663 RESID 17 (C): HA 4.331 4.331 4.620 -0.289 RESID 17 (C): C 172.022 172.022 173.409 -1.387 RESID 17 (C): CA 56.795 56.795 58.528 -1.733 RESID 17 (C): CB 39.930 39.930 25.983 13.947 RESID 17 (C): H 8.691 8.691 8.231 0.460 RESID 18 (K): N 121.370 121.370 127.211 -5.841 RESID 18 (K): HA 4.538 4.538 4.482 0.056 RESID 18 (K): CB 35.840 35.840 34.366 1.474 RESID 18 (K): H 7.708 7.708 8.370 -0.662 RESID 19 (G): N 111.141 111.141 109.144 1.997 RESID 19 (G): C 174.356 174.356 173.769 0.587 RESID 19 (G): CA 45.353 45.353 45.709 -0.356 RESID 19 (G): H 9.036 9.036 8.428 0.608 RESID 20 (P): HA 4.371 4.371 4.271 0.100 RESID 20 (P): C 178.505 178.505 178.130 0.375 RESID 20 (P): CA 64.938 64.938 65.077 -0.139 RESID 20 (P): CB 32.256 32.256 31.817 0.439 RESID 21 (L): N 116.727 116.727 118.362 -1.635 RESID 21 (L): HA 4.154 4.154 4.064 0.090 RESID 21 (L): CA 56.895 56.895 57.734 -0.839 RESID 21 (L): CB 41.972 41.972 41.640 0.332 RESID 21 (L): H 7.625 7.625 7.962 -0.337 RESID 22 (K): N 118.668 118.668 118.844 -0.176 RESID 22 (K): HA 4.063 4.063 4.012 0.051 RESID 22 (K): CA 59.719 59.719 58.891 0.828 RESID 22 (K): CB 32.167 32.167 31.717 0.450 RESID 22 (K): H 7.583 7.583 7.510 0.073 RESID 23 (L): N 116.195 116.195 119.454 -3.259 RESID 23 (L): HA 4.270 4.270 4.235 0.035 RESID 23 (L): CA 56.820 56.820 57.627 -0.806 RESID 23 (L): CB 41.944 41.944 41.938 0.006 RESID 23 (L): H 7.330 7.330 7.567 -0.237 RESID 24 (V): N 115.225 115.225 119.750 -4.525 RESID 24 (V): HA 3.982 3.982 3.761 0.221 RESID 24 (V): CA 64.319 64.319 66.065 -1.746 RESID 24 (V): CB 33.258 33.258 31.960 1.298 RESID 24 (V): H 7.326 7.326 8.363 -1.037 RESID 25 (C): N 115.376 115.376 117.043 -1.667 RESID 25 (C): HA 4.061 4.061 4.431 -0.370 RESID 25 (C): C 174.297 174.297 174.279 0.018 RESID 25 (C): CB 38.233 38.233 27.146 11.087 RESID 25 (C): H 8.258 8.258 8.102 0.156 RESID 26 (K): N 119.613 119.613 120.111 -0.498 RESID 26 (K): HA 4.173 4.173 4.076 0.097 RESID 26 (K): C 175.125 175.125 175.977 -0.852 RESID 26 (K): CA 56.792 56.792 57.002 -0.210 RESID 26 (K): H 7.978 7.978 8.058 -0.080 N HA C CA CB H RESID 3 (P): ----- -0.079 -0.229 0.203 -0.284 ----- RESID 4 (R): 0.432 0.104 ----- -1.439 0.242 -0.099 RESID 5 (K): -0.881 0.001 0.184 0.067 0.691 0.407 RESID 6 (I): 1.537 -0.008 2.112 -0.170 -0.609 -0.210 RESID 7 (L): -0.302 0.009 1.373 0.613 0.786 -0.434 RESID 8 (C): -3.220 0.552 ----- ----- 10.935 0.618 RESID 9 (A): 0.606 0.192 1.291 0.237 -0.285 0.099 RESID 10 (I): 0.773 0.073 -0.224 -0.213 0.456 0.752 RESID 11 (A): -1.707 -0.022 0.231 -0.071 0.151 -0.615 RESID 12 (K): -0.987 -0.033 ----- 0.466 0.308 0.551 RESID 13 (K): 2.090 -0.082 -0.174 0.659 0.270 0.356 RESID 14 (K): -0.469 -0.032 ----- 0.872 -0.017 -0.150 RESID 15 (G): 1.591 ----- 0.281 1.129 ----- -0.394 RESID 16 (K): -3.424 -0.129 0.742 -0.514 0.480 0.145 RESID 17 (C): 2.663 -0.289 -1.387 -1.733 13.947 0.460 RESID 18 (K): -5.841 0.056 ----- ----- 1.474 -0.662 RESID 19 (G): 1.997 ----- 0.587 -0.356 ----- 0.608 RESID 20 (P): ----- 0.100 0.375 -0.139 0.439 ----- RESID 21 (L): -1.635 0.090 ----- -0.839 0.332 -0.337 RESID 22 (K): -0.176 0.051 ----- 0.828 0.450 0.073 RESID 23 (L): -3.259 0.035 ----- -0.806 0.006 -0.237 RESID 24 (V): -4.525 0.221 ----- -1.746 1.298 -1.037 RESID 25 (C): -1.667 -0.370 0.018 ----- 11.087 0.156 RESID 26 (K): -0.498 0.097 -0.852 -0.210 ----- -0.080 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 23 Average Difference: 0.722 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 27 Average Difference: -0.089 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 15 Average Difference: -0.289 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 0.795 ppm Count: 22 Average Difference: 0.152 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 4.491 ppm Count: 22 Average Difference: -1.923 +/- 4.154 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 23 Average Difference: -0.015 +/- 0.467 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.159 0.409 RESID 2 (L): HA 4.646 4.646 4.496 0.150 RESID 2 (L): CA 53.404 53.404 53.592 -0.188 RESID 2 (L): CB 42.567 42.567 42.402 0.165 RESID 2 (L): H 8.622 8.622 8.260 0.362 RESID 3 (P): HA 4.500 4.500 4.553 -0.053 RESID 3 (P): C 177.335 177.335 177.408 -0.073 RESID 3 (P): CA 62.864 62.864 62.612 0.252 RESID 3 (P): CB 32.406 32.406 32.661 -0.255 RESID 4 (R): N 124.305 124.305 124.179 0.126 RESID 4 (R): HA 3.994 3.994 3.941 0.053 RESID 4 (R): CA 59.115 59.115 59.564 -0.449 RESID 4 (R): CB 30.298 30.298 29.875 0.423 RESID 4 (R): H 8.721 8.721 8.793 -0.072 RESID 5 (K): N 117.116 117.116 118.094 -0.978 RESID 5 (K): HA 4.048 4.048 4.189 -0.141 RESID 5 (K): C 178.657 178.657 178.354 0.303 RESID 5 (K): CA 59.163 59.163 58.505 0.658 RESID 5 (K): CB 32.635 32.635 31.812 0.822 RESID 5 (K): H 8.686 8.686 8.314 0.372 RESID 6 (I): N 119.465 119.465 121.683 -2.218 RESID 6 (I): HA 4.007 4.007 3.842 0.165 RESID 6 (I): C 180.162 180.162 177.623 2.539 RESID 6 (I): CA 62.758 62.758 63.184 -0.427 RESID 6 (I): CB 37.885 37.885 38.022 -0.137 RESID 6 (I): H 7.364 7.364 7.471 -0.107 RESID 7 (L): N 121.958 121.958 120.428 1.530 RESID 7 (L): HA 4.038 4.038 3.874 0.164 RESID 7 (L): C 179.647 179.647 178.811 0.836 RESID 7 (L): CA 58.045 58.045 58.113 -0.068 RESID 7 (L): CB 42.252 42.252 41.315 0.937 RESID 7 (L): H 8.080 8.080 8.330 -0.250 RESID 8 (C): N 115.638 115.638 118.572 -2.934 RESID 8 (C): HA 4.548 4.548 4.053 0.495 RESID 8 (C): CB 36.142 36.142 25.460 10.682 RESID 8 (C): H 8.730 8.730 8.268 0.462 RESID 9 (A): N 124.009 124.009 123.326 0.683 RESID 9 (A): HA 4.184 4.184 3.995 0.189 RESID 9 (A): C 180.836 180.836 179.506 1.330 RESID 9 (A): CA 55.477 55.477 55.206 0.272 RESID 9 (A): CB 18.171 18.171 18.352 -0.181 RESID 9 (A): H 7.736 7.736 7.517 0.219 RESID 10 (I): N 119.305 119.305 118.497 0.808 RESID 10 (I): HA 3.739 3.739 3.700 0.039 RESID 10 (I): C 177.596 177.596 177.784 -0.188 RESID 10 (I): CA 64.534 64.534 64.812 -0.278 RESID 10 (I): CB 38.223 38.223 37.868 0.355 RESID 10 (I): H 8.101 8.101 7.414 0.687 RESID 11 (A): N 121.508 121.508 123.237 -1.729 RESID 11 (A): HA 3.942 3.942 4.103 -0.161 RESID 11 (A): C 179.663 179.663 179.355 0.308 RESID 11 (A): CA 55.290 55.290 55.350 -0.060 RESID 11 (A): CB 18.434 18.434 18.447 -0.013 RESID 11 (A): H 7.999 7.999 8.654 -0.655 RESID 12 (K): N 115.687 115.687 116.604 -0.917 RESID 12 (K): HA 4.059 4.059 4.121 -0.062 RESID 12 (K): CA 59.187 59.187 58.669 0.519 RESID 12 (K): CB 32.600 32.600 32.475 0.125 RESID 12 (K): H 8.058 8.058 7.556 0.502 RESID 13 (K): N 120.587 120.587 119.549 1.038 RESID 13 (K): HA 4.143 4.143 4.147 -0.004 RESID 13 (K): C 178.141 178.141 178.492 -0.351 RESID 13 (K): CA 58.685 58.685 58.568 0.117 RESID 13 (K): CB 32.600 32.600 32.656 -0.056 RESID 13 (K): H 7.826 7.826 7.584 0.242 RESID 14 (K): N 116.430 116.430 116.642 -0.212 RESID 14 (K): HA 4.288 4.288 4.335 -0.047 RESID 14 (K): CA 56.651 56.651 55.668 0.983 RESID 14 (K): CB 32.979 32.979 32.742 0.237 RESID 14 (K): H 8.025 8.025 8.167 -0.142 RESID 15 (G): N 108.661 108.661 107.970 0.691 RESID 15 (G): C 174.966 174.966 174.405 0.561 RESID 15 (G): CA 46.409 46.409 45.484 0.925 RESID 15 (G): H 7.885 7.885 7.787 0.098 RESID 16 (K): N 117.160 117.160 121.330 -4.170 RESID 16 (K): HA 4.407 4.407 4.688 -0.281 RESID 16 (K): C 175.840 175.840 174.480 1.360 RESID 16 (K): CA 54.744 54.744 54.968 -0.224 RESID 16 (K): CB 32.897 32.897 31.915 0.982 RESID 16 (K): H 8.299 8.299 8.174 0.125 RESID 17 (C): N 123.378 123.378 121.688 1.690 RESID 17 (C): HA 4.331 4.331 4.636 -0.305 RESID 17 (C): C 172.022 172.022 172.658 -0.636 RESID 17 (C): CA 56.795 56.795 58.712 -1.917 RESID 17 (C): CB 39.930 39.930 27.970 11.960 RESID 17 (C): H 8.691 8.691 8.399 0.292 RESID 18 (K): N 121.370 121.370 125.195 -3.825 RESID 18 (K): HA 4.538 4.538 4.448 0.090 RESID 18 (K): CB 35.840 35.840 34.685 1.155 RESID 18 (K): H 7.708 7.708 8.144 -0.436 RESID 19 (G): N 111.141 111.141 109.261 1.880 RESID 19 (G): C 174.356 174.356 173.526 0.830 RESID 19 (G): CA 45.353 45.353 46.203 -0.850 RESID 19 (G): H 9.036 9.036 8.528 0.508 RESID 20 (P): HA 4.371 4.371 4.265 0.106 RESID 20 (P): C 178.505 178.505 178.203 0.302 RESID 20 (P): CA 64.938 64.938 65.593 -0.655 RESID 20 (P): CB 32.256 32.256 31.729 0.527 RESID 21 (L): N 116.727 116.727 118.074 -1.347 RESID 21 (L): HA 4.154 4.154 4.091 0.063 RESID 21 (L): CA 56.895 56.895 57.514 -0.619 RESID 21 (L): CB 41.972 41.972 41.306 0.666 RESID 21 (L): H 7.625 7.625 7.913 -0.288 RESID 22 (K): N 118.668 118.668 119.753 -1.085 RESID 22 (K): HA 4.063 4.063 4.048 0.015 RESID 22 (K): CA 59.719 59.719 59.379 0.340 RESID 22 (K): CB 32.167 32.167 32.279 -0.112 RESID 22 (K): H 7.583 7.583 7.462 0.121 RESID 23 (L): N 116.195 116.195 119.804 -3.609 RESID 23 (L): HA 4.270 4.270 4.043 0.227 RESID 23 (L): CA 56.820 56.820 57.589 -0.769 RESID 23 (L): CB 41.944 41.944 41.883 0.061 RESID 23 (L): H 7.330 7.330 7.846 -0.516 RESID 24 (V): N 115.225 115.225 116.757 -1.532 RESID 24 (V): HA 3.982 3.982 3.816 0.166 RESID 24 (V): CA 64.319 64.319 65.450 -1.131 RESID 24 (V): CB 33.258 33.258 32.221 1.037 RESID 24 (V): H 7.326 7.326 7.856 -0.530 RESID 25 (C): N 115.376 115.376 116.018 -0.642 RESID 25 (C): HA 4.061 4.061 4.577 -0.516 RESID 25 (C): C 174.297 174.297 173.820 0.477 RESID 25 (C): CB 38.233 38.233 27.904 10.329 RESID 25 (C): H 8.258 8.258 8.310 -0.052 RESID 26 (K): N 119.613 119.613 117.920 1.693 RESID 26 (K): HA 4.173 4.173 3.982 0.191 RESID 26 (K): C 175.125 175.125 175.564 -0.439 RESID 26 (K): CA 56.792 56.792 56.964 -0.172 RESID 26 (K): H 7.978 7.978 8.178 -0.200 N HA C CA CB H RESID 3 (P): ----- -0.053 -0.073 0.252 -0.255 ----- RESID 4 (R): 0.126 0.053 ----- -0.449 0.423 -0.072 RESID 5 (K): -0.978 -0.141 0.303 0.658 0.822 0.372 RESID 6 (I): -2.218 0.165 2.539 -0.427 -0.137 -0.107 RESID 7 (L): 1.530 0.164 0.836 -0.068 0.937 -0.250 RESID 8 (C): -2.934 0.495 ----- ----- 10.682 0.462 RESID 9 (A): 0.683 0.189 1.330 0.272 -0.181 0.219 RESID 10 (I): 0.808 0.039 -0.188 -0.278 0.355 0.687 RESID 11 (A): -1.729 -0.161 0.308 -0.060 -0.013 -0.655 RESID 12 (K): -0.917 -0.062 ----- 0.519 0.125 0.502 RESID 13 (K): 1.038 -0.004 -0.351 0.117 -0.056 0.242 RESID 14 (K): -0.212 -0.047 ----- 0.983 0.237 -0.142 RESID 15 (G): 0.691 ----- 0.561 0.925 ----- 0.098 RESID 16 (K): -4.170 -0.281 1.360 -0.224 0.982 0.125 RESID 17 (C): 1.690 -0.305 -0.636 -1.917 11.960 0.292 RESID 18 (K): -3.825 0.090 ----- ----- 1.155 -0.436 RESID 19 (G): 1.880 ----- 0.830 -0.850 ----- 0.508 RESID 20 (P): ----- 0.106 0.302 -0.655 0.527 ----- RESID 21 (L): -1.347 0.063 ----- -0.619 0.666 -0.288 RESID 22 (K): -1.085 0.015 ----- 0.340 -0.112 0.121 RESID 23 (L): -3.609 0.227 ----- -0.769 0.061 -0.516 RESID 24 (V): -1.532 0.166 ----- -1.131 1.037 -0.530 RESID 25 (C): -0.642 -0.516 0.477 ----- 10.329 -0.052 RESID 26 (K): 1.693 0.191 -0.439 -0.172 ----- -0.200 DATA CS_STAT_INFO N RMS: 1.907 ppm Count: 23 Average Difference: 0.637 +/- 1.837 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 27 Average Difference: -0.088 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 15 Average Difference: -0.477 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.689 ppm Count: 22 Average Difference: 0.170 +/- 0.684 ppm DATA CS_STAT_INFO CB RMS: 4.101 ppm Count: 22 Average Difference: -1.805 +/- 3.769 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 23 Average Difference: -0.032 +/- 0.373 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.566 -0.998 RESID 2 (L): HA 4.646 4.646 4.473 0.172 RESID 2 (L): CA 53.404 53.404 53.797 -0.393 RESID 2 (L): CB 42.567 42.567 42.239 0.328 RESID 2 (L): H 8.622 8.622 8.204 0.418 RESID 3 (P): HA 4.500 4.500 4.659 -0.159 RESID 3 (P): C 177.335 177.335 177.928 -0.593 RESID 3 (P): CA 62.864 62.864 62.159 0.705 RESID 3 (P): CB 32.406 32.406 32.877 -0.471 RESID 4 (R): N 124.305 124.305 121.712 2.593 RESID 4 (R): HA 3.994 3.994 3.893 0.101 RESID 4 (R): CA 59.115 59.115 59.476 -0.361 RESID 4 (R): CB 30.298 30.298 29.578 0.720 RESID 4 (R): H 8.721 8.721 8.744 -0.023 RESID 5 (K): N 117.116 117.116 116.889 0.227 RESID 5 (K): HA 4.048 4.048 4.202 -0.154 RESID 5 (K): C 178.657 178.657 177.479 1.178 RESID 5 (K): CA 59.163 59.163 58.498 0.665 RESID 5 (K): CB 32.635 32.635 32.045 0.590 RESID 5 (K): H 8.686 8.686 8.224 0.462 RESID 6 (I): N 119.465 119.465 119.084 0.381 RESID 6 (I): HA 4.007 4.007 4.018 -0.011 RESID 6 (I): C 180.162 180.162 177.700 2.462 RESID 6 (I): CA 62.758 62.758 62.737 0.021 RESID 6 (I): CB 37.885 37.885 39.044 -1.159 RESID 6 (I): H 7.364 7.364 7.534 -0.170 RESID 7 (L): N 121.958 121.958 121.714 0.244 RESID 7 (L): HA 4.038 4.038 3.878 0.160 RESID 7 (L): C 179.647 179.647 178.439 1.208 RESID 7 (L): CA 58.045 58.045 57.925 0.120 RESID 7 (L): CB 42.252 42.252 41.196 1.056 RESID 7 (L): H 8.080 8.080 8.464 -0.384 RESID 8 (C): N 115.638 115.638 119.120 -3.482 RESID 8 (C): HA 4.548 4.548 3.987 0.561 RESID 8 (C): CB 36.142 36.142 25.368 10.774 RESID 8 (C): H 8.730 8.730 8.049 0.681 RESID 9 (A): N 124.009 124.009 122.624 1.385 RESID 9 (A): HA 4.184 4.184 3.984 0.200 RESID 9 (A): C 180.836 180.836 179.477 1.359 RESID 9 (A): CA 55.477 55.477 55.377 0.100 RESID 9 (A): CB 18.171 18.171 18.170 0.001 RESID 9 (A): H 7.736 7.736 7.848 -0.112 RESID 10 (I): N 119.305 119.305 118.693 0.612 RESID 10 (I): HA 3.739 3.739 3.774 -0.035 RESID 10 (I): C 177.596 177.596 177.759 -0.163 RESID 10 (I): CA 64.534 64.534 64.179 0.355 RESID 10 (I): CB 38.223 38.223 37.904 0.319 RESID 10 (I): H 8.101 8.101 7.328 0.773 RESID 11 (A): N 121.508 121.508 122.867 -1.359 RESID 11 (A): HA 3.942 3.942 3.959 -0.017 RESID 11 (A): C 179.663 179.663 179.154 0.509 RESID 11 (A): CA 55.290 55.290 55.663 -0.373 RESID 11 (A): CB 18.434 18.434 18.343 0.091 RESID 11 (A): H 7.999 7.999 8.654 -0.655 RESID 12 (K): N 115.687 115.687 116.545 -0.858 RESID 12 (K): HA 4.059 4.059 4.121 -0.062 RESID 12 (K): CA 59.187 59.187 58.573 0.614 RESID 12 (K): CB 32.600 32.600 32.224 0.376 RESID 12 (K): H 8.058 8.058 8.026 0.032 RESID 13 (K): N 120.587 120.587 120.328 0.259 RESID 13 (K): HA 4.143 4.143 4.148 -0.005 RESID 13 (K): C 178.141 178.141 178.534 -0.393 RESID 13 (K): CA 58.685 58.685 58.687 -0.002 RESID 13 (K): CB 32.600 32.600 32.603 -0.003 RESID 13 (K): H 7.826 7.826 7.504 0.322 RESID 14 (K): N 116.430 116.430 116.313 0.117 RESID 14 (K): HA 4.288 4.288 4.292 -0.003 RESID 14 (K): CA 56.651 56.651 56.149 0.502 RESID 14 (K): CB 32.979 32.979 33.149 -0.170 RESID 14 (K): H 8.025 8.025 8.062 -0.037 RESID 15 (G): N 108.661 108.661 106.423 2.238 RESID 15 (G): C 174.966 174.966 174.804 0.162 RESID 15 (G): CA 46.409 46.409 45.482 0.927 RESID 15 (G): H 7.885 7.885 8.311 -0.426 RESID 16 (K): N 117.160 117.160 118.790 -1.630 RESID 16 (K): HA 4.407 4.407 4.448 -0.041 RESID 16 (K): C 175.840 175.840 176.421 -0.581 RESID 16 (K): CA 54.744 54.744 55.081 -0.337 RESID 16 (K): CB 32.897 32.897 32.276 0.621 RESID 16 (K): H 8.299 8.299 8.268 0.031 RESID 17 (C): N 123.378 123.378 122.002 1.376 RESID 17 (C): HA 4.331 4.331 4.335 -0.004 RESID 17 (C): C 172.022 172.022 173.521 -1.499 RESID 17 (C): CA 56.795 56.795 59.880 -3.085 RESID 17 (C): CB 39.930 39.930 25.710 14.220 RESID 17 (C): H 8.691 8.691 7.672 1.019 RESID 18 (K): N 121.370 121.370 126.386 -5.016 RESID 18 (K): HA 4.538 4.538 4.477 0.061 RESID 18 (K): CB 35.840 35.840 35.774 0.066 RESID 18 (K): H 7.708 7.708 7.872 -0.164 RESID 19 (G): N 111.141 111.141 110.133 1.008 RESID 19 (G): C 174.356 174.356 174.053 0.303 RESID 19 (G): CA 45.353 45.353 46.827 -1.474 RESID 19 (G): H 9.036 9.036 8.497 0.539 RESID 20 (P): HA 4.371 4.371 4.316 0.055 RESID 20 (P): C 178.505 178.505 178.330 0.175 RESID 20 (P): CA 64.938 64.938 65.442 -0.504 RESID 20 (P): CB 32.256 32.256 31.678 0.578 RESID 21 (L): N 116.727 116.727 119.259 -2.532 RESID 21 (L): HA 4.154 4.154 4.137 0.017 RESID 21 (L): CA 56.895 56.895 57.322 -0.426 RESID 21 (L): CB 41.972 41.972 41.267 0.705 RESID 21 (L): H 7.625 7.625 7.947 -0.322 RESID 22 (K): N 118.668 118.668 119.665 -0.997 RESID 22 (K): HA 4.063 4.063 4.053 0.010 RESID 22 (K): CA 59.719 59.719 59.301 0.418 RESID 22 (K): CB 32.167 32.167 32.300 -0.133 RESID 22 (K): H 7.583 7.583 7.385 0.198 RESID 23 (L): N 116.195 116.195 120.868 -4.673 RESID 23 (L): HA 4.270 4.270 4.070 0.200 RESID 23 (L): CA 56.820 56.820 57.836 -1.016 RESID 23 (L): CB 41.944 41.944 41.907 0.037 RESID 23 (L): H 7.330 7.330 7.953 -0.623 RESID 24 (V): N 115.225 115.225 119.021 -3.796 RESID 24 (V): HA 3.982 3.982 3.812 0.170 RESID 24 (V): CA 64.319 64.319 65.691 -1.372 RESID 24 (V): CB 33.258 33.258 32.217 1.041 RESID 24 (V): H 7.326 7.326 8.405 -1.079 RESID 25 (C): N 115.376 115.376 115.632 -0.256 RESID 25 (C): HA 4.061 4.061 4.589 -0.528 RESID 25 (C): C 174.297 174.297 174.461 -0.164 RESID 25 (C): CB 38.233 38.233 28.232 10.001 RESID 25 (C): H 8.258 8.258 7.949 0.309 RESID 26 (K): N 119.613 119.613 121.151 -1.538 RESID 26 (K): HA 4.173 4.173 4.079 0.094 RESID 26 (K): C 175.125 175.125 175.778 -0.653 RESID 26 (K): CA 56.792 56.792 56.892 -0.101 RESID 26 (K): H 7.978 7.978 8.218 -0.240 N HA C CA CB H RESID 3 (P): ----- -0.159 -0.593 0.705 -0.471 ----- RESID 4 (R): 2.593 0.101 ----- -0.361 0.720 -0.023 RESID 5 (K): 0.227 -0.154 1.178 0.665 0.590 0.462 RESID 6 (I): 0.381 -0.011 2.462 0.021 -1.159 -0.170 RESID 7 (L): 0.244 0.160 1.208 0.120 1.056 -0.384 RESID 8 (C): -3.482 0.561 ----- ----- 10.774 0.681 RESID 9 (A): 1.385 0.200 1.359 0.100 0.001 -0.112 RESID 10 (I): 0.612 -0.035 -0.163 0.355 0.319 0.773 RESID 11 (A): -1.359 -0.017 0.509 -0.373 0.091 -0.655 RESID 12 (K): -0.858 -0.062 ----- 0.614 0.376 0.032 RESID 13 (K): 0.259 -0.005 -0.393 -0.002 -0.003 0.322 RESID 14 (K): 0.117 -0.003 ----- 0.502 -0.170 -0.037 RESID 15 (G): 2.238 ----- 0.162 0.927 ----- -0.426 RESID 16 (K): -1.630 -0.041 -0.581 -0.337 0.621 0.031 RESID 17 (C): 1.376 -0.004 -1.499 -3.085 14.220 1.019 RESID 18 (K): -5.016 0.061 ----- ----- 0.066 -0.164 RESID 19 (G): 1.008 ----- 0.303 -1.474 ----- 0.539 RESID 20 (P): ----- 0.055 0.175 -0.504 0.578 ----- RESID 21 (L): -2.532 0.017 ----- -0.426 0.705 -0.322 RESID 22 (K): -0.997 0.010 ----- 0.418 -0.133 0.198 RESID 23 (L): -4.673 0.200 ----- -1.016 0.037 -0.623 RESID 24 (V): -3.796 0.170 ----- -1.372 1.041 -1.079 RESID 25 (C): -0.256 -0.528 -0.164 ----- 10.001 0.309 RESID 26 (K): -1.538 0.094 -0.653 -0.101 ----- -0.240 DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 23 Average Difference: 0.726 +/- 2.075 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 27 Average Difference: -0.091 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 15 Average Difference: -0.221 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 22 Average Difference: 0.228 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 4.393 ppm Count: 22 Average Difference: -1.799 +/- 4.102 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 23 Average Difference: -0.024 +/- 0.502 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.468 -0.900 RESID 2 (L): HA 4.646 4.646 4.487 0.159 RESID 2 (L): CA 53.404 53.404 53.805 -0.401 RESID 2 (L): CB 42.567 42.567 42.205 0.362 RESID 2 (L): H 8.622 8.622 8.206 0.416 RESID 3 (P): HA 4.500 4.500 4.623 -0.123 RESID 3 (P): C 177.335 177.335 177.797 -0.462 RESID 3 (P): CA 62.864 62.864 62.317 0.547 RESID 3 (P): CB 32.406 32.406 32.885 -0.479 RESID 4 (R): N 124.305 124.305 123.240 1.065 RESID 4 (R): HA 3.994 3.994 3.892 0.102 RESID 4 (R): CA 59.115 59.115 59.075 0.040 RESID 4 (R): CB 30.298 30.298 29.170 1.128 RESID 4 (R): H 8.721 8.721 8.755 -0.034 RESID 5 (K): N 117.116 117.116 117.603 -0.487 RESID 5 (K): HA 4.048 4.048 4.190 -0.142 RESID 5 (K): C 178.657 178.657 177.323 1.334 RESID 5 (K): CA 59.163 59.163 58.465 0.698 RESID 5 (K): CB 32.635 32.635 32.089 0.546 RESID 5 (K): H 8.686 8.686 8.431 0.255 RESID 6 (I): N 119.465 119.465 118.416 1.049 RESID 6 (I): HA 4.007 4.007 4.086 -0.079 RESID 6 (I): C 180.162 180.162 177.698 2.464 RESID 6 (I): CA 62.758 62.758 62.640 0.118 RESID 6 (I): CB 37.885 37.885 39.222 -1.337 RESID 6 (I): H 7.364 7.364 7.680 -0.316 RESID 7 (L): N 121.958 121.958 122.447 -0.489 RESID 7 (L): HA 4.038 4.038 4.004 0.034 RESID 7 (L): C 179.647 179.647 178.167 1.480 RESID 7 (L): CA 58.045 58.045 57.674 0.371 RESID 7 (L): CB 42.252 42.252 41.455 0.797 RESID 7 (L): H 8.080 8.080 8.445 -0.365 RESID 8 (C): N 115.638 115.638 118.844 -3.206 RESID 8 (C): HA 4.548 4.548 3.973 0.575 RESID 8 (C): CB 36.142 36.142 25.250 10.892 RESID 8 (C): H 8.730 8.730 8.105 0.625 RESID 9 (A): N 124.009 124.009 121.720 2.289 RESID 9 (A): HA 4.184 4.184 4.046 0.138 RESID 9 (A): C 180.836 180.836 178.982 1.854 RESID 9 (A): CA 55.477 55.477 54.894 0.583 RESID 9 (A): CB 18.171 18.171 18.282 -0.111 RESID 9 (A): H 7.736 7.736 7.835 -0.099 RESID 10 (I): N 119.305 119.305 117.910 1.395 RESID 10 (I): HA 3.739 3.739 3.950 -0.211 RESID 10 (I): C 177.596 177.596 177.569 0.027 RESID 10 (I): CA 64.534 64.534 63.674 0.860 RESID 10 (I): CB 38.223 38.223 38.392 -0.169 RESID 10 (I): H 8.101 8.101 7.344 0.757 RESID 11 (A): N 121.508 121.508 123.267 -1.759 RESID 11 (A): HA 3.942 3.942 3.944 -0.002 RESID 11 (A): C 179.663 179.663 179.039 0.624 RESID 11 (A): CA 55.290 55.290 55.742 -0.452 RESID 11 (A): CB 18.434 18.434 18.352 0.082 RESID 11 (A): H 7.999 7.999 8.693 -0.694 RESID 12 (K): N 115.687 115.687 116.175 -0.488 RESID 12 (K): HA 4.059 4.059 4.170 -0.111 RESID 12 (K): CA 59.187 59.187 58.431 0.756 RESID 12 (K): CB 32.600 32.600 32.364 0.236 RESID 12 (K): H 8.058 8.058 8.169 -0.111 RESID 13 (K): N 120.587 120.587 120.321 0.266 RESID 13 (K): HA 4.143 4.143 4.172 -0.029 RESID 13 (K): C 178.141 178.141 178.323 -0.182 RESID 13 (K): CA 58.685 58.685 58.666 0.019 RESID 13 (K): CB 32.600 32.600 32.597 0.003 RESID 13 (K): H 7.826 7.826 7.603 0.223 RESID 14 (K): N 116.430 116.430 116.196 0.234 RESID 14 (K): HA 4.288 4.288 4.274 0.014 RESID 14 (K): CA 56.651 56.651 55.784 0.867 RESID 14 (K): CB 32.979 32.979 32.980 -0.001 RESID 14 (K): H 8.025 8.025 8.166 -0.141 RESID 15 (G): N 108.661 108.661 106.080 2.581 RESID 15 (G): C 174.966 174.966 175.577 -0.611 RESID 15 (G): CA 46.409 46.409 45.528 0.881 RESID 15 (G): H 7.885 7.885 7.909 -0.024 RESID 16 (K): N 117.160 117.160 118.736 -1.576 RESID 16 (K): HA 4.407 4.407 4.419 -0.012 RESID 16 (K): C 175.840 175.840 176.847 -1.007 RESID 16 (K): CA 54.744 54.744 55.498 -0.754 RESID 16 (K): CB 32.897 32.897 32.695 0.202 RESID 16 (K): H 8.299 8.299 8.165 0.134 RESID 17 (C): N 123.378 123.378 121.285 2.093 RESID 17 (C): HA 4.331 4.331 4.311 0.020 RESID 17 (C): C 172.022 172.022 174.278 -2.256 RESID 17 (C): CA 56.795 56.795 60.128 -3.333 RESID 17 (C): CB 39.930 39.930 25.988 13.942 RESID 17 (C): H 8.691 8.691 7.646 1.045 RESID 18 (K): N 121.370 121.370 127.834 -6.464 RESID 18 (K): HA 4.538 4.538 4.509 0.029 RESID 18 (K): CB 35.840 35.840 35.939 -0.099 RESID 18 (K): H 7.708 7.708 8.257 -0.549 RESID 19 (G): N 111.141 111.141 110.506 0.635 RESID 19 (G): C 174.356 174.356 173.517 0.839 RESID 19 (G): CA 45.353 45.353 47.497 -2.144 RESID 19 (G): H 9.036 9.036 8.670 0.366 RESID 20 (P): HA 4.371 4.371 4.435 -0.064 RESID 20 (P): C 178.505 178.505 176.776 1.729 RESID 20 (P): CA 64.938 64.938 64.805 0.134 RESID 20 (P): CB 32.256 32.256 31.663 0.594 RESID 21 (L): N 116.727 116.727 119.408 -2.681 RESID 21 (L): HA 4.154 4.154 4.615 -0.461 RESID 21 (L): CA 56.895 56.895 55.199 1.696 RESID 21 (L): CB 41.972 41.972 42.659 -0.687 RESID 21 (L): H 7.625 7.625 8.427 -0.802 RESID 22 (K): N 118.668 118.668 121.484 -2.816 RESID 22 (K): HA 4.063 4.063 4.032 0.031 RESID 22 (K): CA 59.719 59.719 59.729 -0.010 RESID 22 (K): CB 32.167 32.167 32.485 -0.318 RESID 22 (K): H 7.583 7.583 7.619 -0.036 RESID 23 (L): N 116.195 116.195 118.640 -2.445 RESID 23 (L): HA 4.270 4.270 4.147 0.123 RESID 23 (L): CA 56.820 56.820 57.974 -1.154 RESID 23 (L): CB 41.944 41.944 42.251 -0.307 RESID 23 (L): H 7.330 7.330 8.105 -0.775 RESID 24 (V): N 115.225 115.225 116.983 -1.758 RESID 24 (V): HA 3.982 3.982 3.886 0.096 RESID 24 (V): CA 64.319 64.319 64.627 -0.308 RESID 24 (V): CB 33.258 33.258 32.618 0.640 RESID 24 (V): H 7.326 7.326 7.236 0.090 RESID 25 (C): N 115.376 115.376 116.434 -1.058 RESID 25 (C): HA 4.061 4.061 4.702 -0.641 RESID 25 (C): C 174.297 174.297 173.960 0.337 RESID 25 (C): CB 38.233 38.233 28.368 9.865 RESID 25 (C): H 8.258 8.258 7.990 0.268 RESID 26 (K): N 119.613 119.613 121.607 -1.994 RESID 26 (K): HA 4.173 4.173 4.134 0.039 RESID 26 (K): C 175.125 175.125 174.996 0.129 RESID 26 (K): CA 56.792 56.792 57.109 -0.317 RESID 26 (K): H 7.978 7.978 7.872 0.106 N HA C CA CB H RESID 3 (P): ----- -0.123 -0.462 0.547 -0.479 ----- RESID 4 (R): 1.065 0.102 ----- 0.040 1.128 -0.034 RESID 5 (K): -0.487 -0.142 1.334 0.698 0.546 0.255 RESID 6 (I): 1.049 -0.079 2.464 0.118 -1.337 -0.316 RESID 7 (L): -0.489 0.034 1.480 0.371 0.797 -0.365 RESID 8 (C): -3.206 0.575 ----- ----- 10.892 0.625 RESID 9 (A): 2.289 0.138 1.854 0.583 -0.111 -0.099 RESID 10 (I): 1.395 -0.211 0.027 0.860 -0.169 0.757 RESID 11 (A): -1.759 -0.002 0.624 -0.452 0.082 -0.694 RESID 12 (K): -0.488 -0.111 ----- 0.756 0.236 -0.111 RESID 13 (K): 0.266 -0.029 -0.182 0.019 0.003 0.223 RESID 14 (K): 0.234 0.014 ----- 0.867 -0.001 -0.141 RESID 15 (G): 2.581 ----- -0.611 0.881 ----- -0.024 RESID 16 (K): -1.576 -0.012 -1.007 -0.754 0.202 0.134 RESID 17 (C): 2.093 0.020 -2.256 -3.333 13.942 1.045 RESID 18 (K): -6.464 0.029 ----- ----- -0.099 -0.549 RESID 19 (G): 0.635 ----- 0.839 -2.144 ----- 0.366 RESID 20 (P): ----- -0.064 1.729 0.134 0.594 ----- RESID 21 (L): -2.681 -0.461 ----- 1.696 -0.687 -0.802 RESID 22 (K): -2.816 0.031 ----- -0.010 -0.318 -0.036 RESID 23 (L): -2.445 0.123 ----- -1.154 -0.307 -0.775 RESID 24 (V): -1.758 0.096 ----- -0.308 0.640 0.090 RESID 25 (C): -1.058 -0.641 0.337 ----- 9.865 0.268 RESID 26 (K): -1.994 0.039 0.129 -0.317 ----- 0.106 DATA CS_STAT_INFO N RMS: 2.181 ppm Count: 23 Average Difference: 0.718 +/- 2.106 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 27 Average Difference: -0.036 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 15 Average Difference: -0.420 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 22 Average Difference: 0.059 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 4.350 ppm Count: 22 Average Difference: -1.626 +/- 4.129 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 23 Average Difference: -0.015 +/- 0.471 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.215 0.353 RESID 2 (L): HA 4.646 4.646 4.597 0.049 RESID 2 (L): CA 53.404 53.404 53.374 0.030 RESID 2 (L): CB 42.567 42.567 44.384 -1.817 RESID 2 (L): H 8.622 8.622 8.212 0.410 RESID 3 (P): HA 4.500 4.500 4.486 0.014 RESID 3 (P): C 177.335 177.335 177.472 -0.137 RESID 3 (P): CA 62.864 62.864 62.433 0.431 RESID 3 (P): CB 32.406 32.406 32.549 -0.143 RESID 4 (R): N 124.305 124.305 124.247 0.058 RESID 4 (R): HA 3.994 3.994 3.978 0.016 RESID 4 (R): CA 59.115 59.115 59.738 -0.623 RESID 4 (R): CB 30.298 30.298 29.813 0.485 RESID 4 (R): H 8.721 8.721 8.799 -0.078 RESID 5 (K): N 117.116 117.116 117.364 -0.248 RESID 5 (K): HA 4.048 4.048 4.151 -0.103 RESID 5 (K): C 178.657 178.657 177.736 0.921 RESID 5 (K): CA 59.163 59.163 58.671 0.492 RESID 5 (K): CB 32.635 32.635 31.605 1.030 RESID 5 (K): H 8.686 8.686 8.436 0.250 RESID 6 (I): N 119.465 119.465 118.516 0.949 RESID 6 (I): HA 4.007 4.007 4.076 -0.069 RESID 6 (I): C 180.162 180.162 177.983 2.179 RESID 6 (I): CA 62.758 62.758 63.291 -0.533 RESID 6 (I): CB 37.885 37.885 38.956 -1.071 RESID 6 (I): H 7.364 7.364 7.575 -0.211 RESID 7 (L): N 121.958 121.958 122.484 -0.526 RESID 7 (L): HA 4.038 4.038 3.974 0.064 RESID 7 (L): C 179.647 179.647 178.249 1.398 RESID 7 (L): CA 58.045 58.045 57.779 0.266 RESID 7 (L): CB 42.252 42.252 41.391 0.861 RESID 7 (L): H 8.080 8.080 8.522 -0.442 RESID 8 (C): N 115.638 115.638 118.342 -2.704 RESID 8 (C): HA 4.548 4.548 4.015 0.533 RESID 8 (C): CB 36.142 36.142 25.233 10.909 RESID 8 (C): H 8.730 8.730 8.114 0.616 RESID 9 (A): N 124.009 124.009 122.753 1.256 RESID 9 (A): HA 4.184 4.184 4.054 0.130 RESID 9 (A): C 180.836 180.836 179.509 1.327 RESID 9 (A): CA 55.477 55.477 55.136 0.341 RESID 9 (A): CB 18.171 18.171 18.479 -0.308 RESID 9 (A): H 7.736 7.736 7.687 0.049 RESID 10 (I): N 119.305 119.305 118.860 0.445 RESID 10 (I): HA 3.739 3.739 3.727 0.012 RESID 10 (I): C 177.596 177.596 177.969 -0.373 RESID 10 (I): CA 64.534 64.534 62.592 1.942 RESID 10 (I): CB 38.223 38.223 36.339 1.884 RESID 10 (I): H 8.101 8.101 7.439 0.662 RESID 11 (A): N 121.508 121.508 123.551 -2.043 RESID 11 (A): HA 3.942 3.942 4.086 -0.144 RESID 11 (A): C 179.663 179.663 179.763 -0.100 RESID 11 (A): CA 55.290 55.290 55.368 -0.078 RESID 11 (A): CB 18.434 18.434 18.500 -0.066 RESID 11 (A): H 7.999 7.999 8.601 -0.602 RESID 12 (K): N 115.687 115.687 116.591 -0.904 RESID 12 (K): HA 4.059 4.059 4.103 -0.044 RESID 12 (K): CA 59.187 59.187 58.767 0.421 RESID 12 (K): CB 32.600 32.600 32.440 0.160 RESID 12 (K): H 8.058 8.058 7.644 0.414 RESID 13 (K): N 120.587 120.587 119.585 1.002 RESID 13 (K): HA 4.143 4.143 4.159 -0.016 RESID 13 (K): C 178.141 178.141 178.486 -0.345 RESID 13 (K): CA 58.685 58.685 58.511 0.174 RESID 13 (K): CB 32.600 32.600 32.644 -0.044 RESID 13 (K): H 7.826 7.826 7.509 0.317 RESID 14 (K): N 116.430 116.430 116.913 -0.483 RESID 14 (K): HA 4.288 4.288 4.308 -0.020 RESID 14 (K): CA 56.651 56.651 55.790 0.861 RESID 14 (K): CB 32.979 32.979 32.685 0.294 RESID 14 (K): H 8.025 8.025 8.204 -0.179 RESID 15 (G): N 108.661 108.661 107.627 1.034 RESID 15 (G): C 174.966 174.966 174.009 0.957 RESID 15 (G): CA 46.409 46.409 45.351 1.058 RESID 15 (G): H 7.885 7.885 7.822 0.063 RESID 16 (K): N 117.160 117.160 120.946 -3.786 RESID 16 (K): HA 4.407 4.407 4.680 -0.273 RESID 16 (K): C 175.840 175.840 174.384 1.456 RESID 16 (K): CA 54.744 54.744 55.492 -0.748 RESID 16 (K): CB 32.897 32.897 33.487 -0.590 RESID 16 (K): H 8.299 8.299 8.090 0.209 RESID 17 (C): N 123.378 123.378 122.869 0.509 RESID 17 (C): HA 4.331 4.331 4.759 -0.428 RESID 17 (C): C 172.022 172.022 172.582 -0.560 RESID 17 (C): CA 56.795 56.795 58.354 -1.559 RESID 17 (C): CB 39.930 39.930 29.041 10.889 RESID 17 (C): H 8.691 8.691 8.680 0.011 RESID 18 (K): N 121.370 121.370 124.580 -3.210 RESID 18 (K): HA 4.538 4.538 4.447 0.091 RESID 18 (K): CB 35.840 35.840 34.870 0.970 RESID 18 (K): H 7.708 7.708 7.979 -0.271 RESID 19 (G): N 111.141 111.141 109.370 1.771 RESID 19 (G): C 174.356 174.356 173.787 0.569 RESID 19 (G): CA 45.353 45.353 46.273 -0.920 RESID 19 (G): H 9.036 9.036 8.591 0.445 RESID 20 (P): HA 4.371 4.371 4.327 0.044 RESID 20 (P): C 178.505 178.505 178.294 0.211 RESID 20 (P): CA 64.938 64.938 65.136 -0.198 RESID 20 (P): CB 32.256 32.256 31.773 0.483 RESID 21 (L): N 116.727 116.727 120.074 -3.347 RESID 21 (L): HA 4.154 4.154 4.073 0.081 RESID 21 (L): CA 56.895 56.895 57.843 -0.948 RESID 21 (L): CB 41.972 41.972 41.737 0.235 RESID 21 (L): H 7.625 7.625 7.934 -0.309 RESID 22 (K): N 118.668 118.668 119.472 -0.804 RESID 22 (K): HA 4.063 4.063 4.030 0.033 RESID 22 (K): CA 59.719 59.719 59.323 0.396 RESID 22 (K): CB 32.167 32.167 32.224 -0.057 RESID 22 (K): H 7.583 7.583 7.562 0.021 RESID 23 (L): N 116.195 116.195 120.516 -4.321 RESID 23 (L): HA 4.270 4.270 4.120 0.150 RESID 23 (L): CA 56.820 56.820 57.696 -0.876 RESID 23 (L): CB 41.944 41.944 42.093 -0.149 RESID 23 (L): H 7.330 7.330 7.585 -0.255 RESID 24 (V): N 115.225 115.225 118.813 -3.588 RESID 24 (V): HA 3.982 3.982 3.721 0.261 RESID 24 (V): CA 64.319 64.319 65.663 -1.344 RESID 24 (V): CB 33.258 33.258 32.560 0.698 RESID 24 (V): H 7.326 7.326 8.325 -0.999 RESID 25 (C): N 115.376 115.376 117.909 -2.533 RESID 25 (C): HA 4.061 4.061 4.544 -0.483 RESID 25 (C): C 174.297 174.297 174.369 -0.072 RESID 25 (C): CB 38.233 38.233 27.581 10.652 RESID 25 (C): H 8.258 8.258 8.574 -0.316 RESID 26 (K): N 119.613 119.613 120.905 -1.292 RESID 26 (K): HA 4.173 4.173 4.029 0.144 RESID 26 (K): C 175.125 175.125 175.094 0.031 RESID 26 (K): CA 56.792 56.792 57.064 -0.272 RESID 26 (K): H 7.978 7.978 7.872 0.106 N HA C CA CB H RESID 3 (P): ----- 0.014 -0.137 0.431 -0.143 ----- RESID 4 (R): 0.058 0.016 ----- -0.623 0.485 -0.078 RESID 5 (K): -0.248 -0.103 0.921 0.492 1.030 0.250 RESID 6 (I): 0.949 -0.069 2.179 -0.533 -1.071 -0.211 RESID 7 (L): -0.526 0.064 1.398 0.266 0.861 -0.442 RESID 8 (C): -2.704 0.533 ----- ----- 10.909 0.616 RESID 9 (A): 1.256 0.130 1.327 0.341 -0.308 0.049 RESID 10 (I): 0.445 0.012 -0.373 1.942 1.884 0.662 RESID 11 (A): -2.043 -0.144 -0.100 -0.078 -0.066 -0.602 RESID 12 (K): -0.904 -0.044 ----- 0.421 0.160 0.414 RESID 13 (K): 1.002 -0.016 -0.345 0.174 -0.044 0.317 RESID 14 (K): -0.483 -0.020 ----- 0.861 0.294 -0.179 RESID 15 (G): 1.034 ----- 0.957 1.058 ----- 0.063 RESID 16 (K): -3.786 -0.273 1.456 -0.748 -0.590 0.209 RESID 17 (C): 0.509 -0.428 -0.560 -1.559 10.889 0.011 RESID 18 (K): -3.210 0.091 ----- ----- 0.970 -0.271 RESID 19 (G): 1.771 ----- 0.569 -0.920 ----- 0.445 RESID 20 (P): ----- 0.044 0.211 -0.198 0.483 ----- RESID 21 (L): -3.347 0.081 ----- -0.948 0.235 -0.309 RESID 22 (K): -0.804 0.033 ----- 0.396 -0.057 0.021 RESID 23 (L): -4.321 0.150 ----- -0.876 -0.149 -0.255 RESID 24 (V): -3.588 0.261 ----- -1.344 0.698 -0.999 RESID 25 (C): -2.533 -0.483 -0.072 ----- 10.652 -0.316 RESID 26 (K): -1.292 0.144 0.031 -0.272 ----- 0.106 DATA CS_STAT_INFO N RMS: 2.056 ppm Count: 23 Average Difference: 0.974 +/- 1.852 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 27 Average Difference: -0.068 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 15 Average Difference: -0.497 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 22 Average Difference: 0.077 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 4.064 ppm Count: 22 Average Difference: -1.605 +/- 3.822 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 23 Average Difference: 0.004 +/- 0.402 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.486 -0.918 RESID 2 (L): HA 4.646 4.646 4.481 0.165 RESID 2 (L): CA 53.404 53.404 53.618 -0.214 RESID 2 (L): CB 42.567 42.567 42.377 0.191 RESID 2 (L): H 8.622 8.622 8.260 0.362 RESID 3 (P): HA 4.500 4.500 4.597 -0.097 RESID 3 (P): C 177.335 177.335 177.404 -0.069 RESID 3 (P): CA 62.864 62.864 62.131 0.733 RESID 3 (P): CB 32.406 32.406 32.969 -0.563 RESID 4 (R): N 124.305 124.305 121.975 2.330 RESID 4 (R): HA 3.994 3.994 3.908 0.086 RESID 4 (R): CA 59.115 59.115 60.429 -1.314 RESID 4 (R): CB 30.298 30.298 30.074 0.224 RESID 4 (R): H 8.721 8.721 8.808 -0.087 RESID 5 (K): N 117.116 117.116 118.973 -1.857 RESID 5 (K): HA 4.048 4.048 4.121 -0.073 RESID 5 (K): C 178.657 178.657 178.894 -0.237 RESID 5 (K): CA 59.163 59.163 58.922 0.241 RESID 5 (K): CB 32.635 32.635 31.951 0.684 RESID 5 (K): H 8.686 8.686 8.195 0.491 RESID 6 (I): N 119.465 119.465 119.837 -0.372 RESID 6 (I): HA 4.007 4.007 3.872 0.135 RESID 6 (I): C 180.162 180.162 178.075 2.087 RESID 6 (I): CA 62.758 62.758 63.423 -0.665 RESID 6 (I): CB 37.885 37.885 38.140 -0.255 RESID 6 (I): H 7.364 7.364 7.482 -0.118 RESID 7 (L): N 121.958 121.958 121.575 0.383 RESID 7 (L): HA 4.038 4.038 3.966 0.072 RESID 7 (L): C 179.647 179.647 178.482 1.165 RESID 7 (L): CA 58.045 58.045 57.840 0.204 RESID 7 (L): CB 42.252 42.252 41.496 0.756 RESID 7 (L): H 8.080 8.080 8.429 -0.349 RESID 8 (C): N 115.638 115.638 118.423 -2.785 RESID 8 (C): HA 4.548 4.548 4.018 0.530 RESID 8 (C): CB 36.142 36.142 25.238 10.904 RESID 8 (C): H 8.730 8.730 8.248 0.482 RESID 9 (A): N 124.009 124.009 122.643 1.366 RESID 9 (A): HA 4.184 4.184 4.064 0.120 RESID 9 (A): C 180.836 180.836 179.547 1.289 RESID 9 (A): CA 55.477 55.477 55.070 0.407 RESID 9 (A): CB 18.171 18.171 18.482 -0.311 RESID 9 (A): H 7.736 7.736 7.652 0.084 RESID 10 (I): N 119.305 119.305 118.826 0.479 RESID 10 (I): HA 3.739 3.739 3.748 -0.009 RESID 10 (I): C 177.596 177.596 177.936 -0.340 RESID 10 (I): CA 64.534 64.534 62.534 2.000 RESID 10 (I): CB 38.223 38.223 36.367 1.856 RESID 10 (I): H 8.101 8.101 7.477 0.624 RESID 11 (A): N 121.508 121.508 123.833 -2.325 RESID 11 (A): HA 3.942 3.942 4.103 -0.161 RESID 11 (A): C 179.663 179.663 179.771 -0.108 RESID 11 (A): CA 55.290 55.290 55.363 -0.073 RESID 11 (A): CB 18.434 18.434 18.508 -0.074 RESID 11 (A): H 7.999 7.999 8.596 -0.597 RESID 12 (K): N 115.687 115.687 116.598 -0.911 RESID 12 (K): HA 4.059 4.059 4.101 -0.042 RESID 12 (K): CA 59.187 59.187 58.771 0.416 RESID 12 (K): CB 32.600 32.600 32.446 0.154 RESID 12 (K): H 8.058 8.058 7.671 0.387 RESID 13 (K): N 120.587 120.587 120.030 0.557 RESID 13 (K): HA 4.143 4.143 4.154 -0.011 RESID 13 (K): C 178.141 178.141 178.395 -0.254 RESID 13 (K): CA 58.685 58.685 58.684 0.001 RESID 13 (K): CB 32.600 32.600 32.634 -0.034 RESID 13 (K): H 7.826 7.826 7.446 0.380 RESID 14 (K): N 116.430 116.430 116.584 -0.154 RESID 14 (K): HA 4.288 4.288 4.294 -0.006 RESID 14 (K): CA 56.651 56.651 55.921 0.730 RESID 14 (K): CB 32.979 32.979 32.907 0.072 RESID 14 (K): H 8.025 8.025 8.140 -0.115 RESID 15 (G): N 108.661 108.661 107.213 1.448 RESID 15 (G): C 174.966 174.966 174.205 0.761 RESID 15 (G): CA 46.409 46.409 45.447 0.962 RESID 15 (G): H 7.885 7.885 7.857 0.028 RESID 16 (K): N 117.160 117.160 121.446 -4.286 RESID 16 (K): HA 4.407 4.407 4.716 -0.309 RESID 16 (K): C 175.840 175.840 174.391 1.449 RESID 16 (K): CA 54.744 54.744 55.126 -0.382 RESID 16 (K): CB 32.897 32.897 32.904 -0.007 RESID 16 (K): H 8.299 8.299 8.046 0.253 RESID 17 (C): N 123.378 123.378 123.400 -0.022 RESID 17 (C): HA 4.331 4.331 4.721 -0.390 RESID 17 (C): C 172.022 172.022 172.560 -0.538 RESID 17 (C): CA 56.795 56.795 59.126 -2.331 RESID 17 (C): CB 39.930 39.930 28.614 11.316 RESID 17 (C): H 8.691 8.691 8.614 0.077 RESID 18 (K): N 121.370 121.370 125.226 -3.856 RESID 18 (K): HA 4.538 4.538 4.454 0.084 RESID 18 (K): CB 35.840 35.840 34.030 1.810 RESID 18 (K): H 7.708 7.708 7.926 -0.218 RESID 19 (G): N 111.141 111.141 108.972 2.169 RESID 19 (G): C 174.356 174.356 173.869 0.487 RESID 19 (G): CA 45.353 45.353 46.078 -0.725 RESID 19 (G): H 9.036 9.036 8.521 0.515 RESID 20 (P): HA 4.371 4.371 4.356 0.015 RESID 20 (P): C 178.505 178.505 178.208 0.297 RESID 20 (P): CA 64.938 64.938 64.998 -0.060 RESID 20 (P): CB 32.256 32.256 31.810 0.446 RESID 21 (L): N 116.727 116.727 120.375 -3.648 RESID 21 (L): HA 4.154 4.154 4.061 0.093 RESID 21 (L): CA 56.895 56.895 57.760 -0.864 RESID 21 (L): CB 41.972 41.972 41.603 0.368 RESID 21 (L): H 7.625 7.625 7.971 -0.346 RESID 22 (K): N 118.668 118.668 119.615 -0.947 RESID 22 (K): HA 4.063 4.063 4.005 0.058 RESID 22 (K): CA 59.719 59.719 59.007 0.713 RESID 22 (K): CB 32.167 32.167 31.687 0.480 RESID 22 (K): H 7.583 7.583 7.535 0.048 RESID 23 (L): N 116.195 116.195 118.079 -1.884 RESID 23 (L): HA 4.270 4.270 4.085 0.185 RESID 23 (L): CA 56.820 56.820 57.348 -0.528 RESID 23 (L): CB 41.944 41.944 42.130 -0.186 RESID 23 (L): H 7.330 7.330 7.406 -0.076 RESID 24 (V): N 115.225 115.225 116.781 -1.556 RESID 24 (V): HA 3.982 3.982 3.772 0.210 RESID 24 (V): CA 64.319 64.319 65.564 -1.245 RESID 24 (V): CB 33.258 33.258 31.740 1.518 RESID 24 (V): H 7.326 7.326 8.109 -0.783 RESID 25 (C): N 115.376 115.376 116.201 -0.825 RESID 25 (C): HA 4.061 4.061 4.506 -0.445 RESID 25 (C): C 174.297 174.297 173.858 0.439 RESID 25 (C): CB 38.233 38.233 27.604 10.629 RESID 25 (C): H 8.258 8.258 8.223 0.035 RESID 26 (K): N 119.613 119.613 119.033 0.580 RESID 26 (K): HA 4.173 4.173 3.983 0.190 RESID 26 (K): C 175.125 175.125 175.438 -0.313 RESID 26 (K): CA 56.792 56.792 57.032 -0.240 RESID 26 (K): H 7.978 7.978 7.858 0.120 N HA C CA CB H RESID 3 (P): ----- -0.097 -0.069 0.733 -0.563 ----- RESID 4 (R): 2.330 0.086 ----- -1.314 0.224 -0.087 RESID 5 (K): -1.857 -0.073 -0.237 0.241 0.684 0.491 RESID 6 (I): -0.372 0.135 2.087 -0.665 -0.255 -0.118 RESID 7 (L): 0.383 0.072 1.165 0.204 0.756 -0.349 RESID 8 (C): -2.785 0.530 ----- ----- 10.904 0.482 RESID 9 (A): 1.366 0.120 1.289 0.407 -0.311 0.084 RESID 10 (I): 0.479 -0.009 -0.340 2.000 1.856 0.624 RESID 11 (A): -2.325 -0.161 -0.108 -0.073 -0.074 -0.597 RESID 12 (K): -0.911 -0.042 ----- 0.416 0.154 0.387 RESID 13 (K): 0.557 -0.011 -0.254 0.001 -0.034 0.380 RESID 14 (K): -0.154 -0.006 ----- 0.730 0.072 -0.115 RESID 15 (G): 1.448 ----- 0.761 0.962 ----- 0.028 RESID 16 (K): -4.286 -0.309 1.449 -0.382 -0.007 0.253 RESID 17 (C): -0.022 -0.390 -0.538 -2.331 11.316 0.077 RESID 18 (K): -3.856 0.084 ----- ----- 1.810 -0.218 RESID 19 (G): 2.169 ----- 0.487 -0.725 ----- 0.515 RESID 20 (P): ----- 0.015 0.297 -0.060 0.446 ----- RESID 21 (L): -3.648 0.093 ----- -0.864 0.368 -0.346 RESID 22 (K): -0.947 0.058 ----- 0.713 0.480 0.048 RESID 23 (L): -1.884 0.185 ----- -0.528 -0.186 -0.076 RESID 24 (V): -1.556 0.210 ----- -1.245 1.518 -0.783 RESID 25 (C): -0.825 -0.445 0.439 ----- 10.629 0.035 RESID 26 (K): 0.580 0.190 -0.313 -0.240 ----- 0.120 DATA CS_STAT_INFO N RMS: 1.952 ppm Count: 23 Average Difference: 0.741 +/- 1.847 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 27 Average Difference: -0.080 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 15 Average Difference: -0.408 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 22 Average Difference: 0.102 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 4.108 ppm Count: 22 Average Difference: -1.817 +/- 3.771 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 23 Average Difference: -0.052 +/- 0.362 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.663 -1.095 RESID 2 (L): HA 4.646 4.646 4.514 0.132 RESID 2 (L): CA 53.404 53.404 53.653 -0.249 RESID 2 (L): CB 42.567 42.567 42.511 0.056 RESID 2 (L): H 8.622 8.622 8.236 0.386 RESID 3 (P): HA 4.500 4.500 4.585 -0.085 RESID 3 (P): C 177.335 177.335 177.703 -0.368 RESID 3 (P): CA 62.864 62.864 62.159 0.705 RESID 3 (P): CB 32.406 32.406 32.858 -0.452 RESID 4 (R): N 124.305 124.305 121.071 3.234 RESID 4 (R): HA 3.994 3.994 3.882 0.112 RESID 4 (R): CA 59.115 59.115 60.426 -1.311 RESID 4 (R): CB 30.298 30.298 30.084 0.214 RESID 4 (R): H 8.721 8.721 8.842 -0.121 RESID 5 (K): N 117.116 117.116 117.499 -0.383 RESID 5 (K): HA 4.048 4.048 4.136 -0.088 RESID 5 (K): C 178.657 178.657 177.455 1.202 RESID 5 (K): CA 59.163 59.163 58.649 0.514 RESID 5 (K): CB 32.635 32.635 31.623 1.012 RESID 5 (K): H 8.686 8.686 8.422 0.264 RESID 6 (I): N 119.465 119.465 118.746 0.719 RESID 6 (I): HA 4.007 4.007 4.035 -0.028 RESID 6 (I): C 180.162 180.162 177.460 2.702 RESID 6 (I): CA 62.758 62.758 63.303 -0.545 RESID 6 (I): CB 37.885 37.885 39.215 -1.330 RESID 6 (I): H 7.364 7.364 7.499 -0.135 RESID 7 (L): N 121.958 121.958 121.276 0.682 RESID 7 (L): HA 4.038 4.038 3.856 0.182 RESID 7 (L): C 179.647 179.647 178.771 0.876 RESID 7 (L): CA 58.045 58.045 58.179 -0.134 RESID 7 (L): CB 42.252 42.252 41.447 0.805 RESID 7 (L): H 8.080 8.080 8.336 -0.256 RESID 8 (C): N 115.638 115.638 118.672 -3.034 RESID 8 (C): HA 4.548 4.548 4.042 0.506 RESID 8 (C): CB 36.142 36.142 25.496 10.646 RESID 8 (C): H 8.730 8.730 8.351 0.379 RESID 9 (A): N 124.009 124.009 122.757 1.252 RESID 9 (A): HA 4.184 4.184 4.060 0.124 RESID 9 (A): C 180.836 180.836 179.547 1.289 RESID 9 (A): CA 55.477 55.477 55.096 0.381 RESID 9 (A): CB 18.171 18.171 18.497 -0.326 RESID 9 (A): H 7.736 7.736 7.677 0.059 RESID 10 (I): N 119.305 119.305 118.892 0.413 RESID 10 (I): HA 3.739 3.739 3.727 0.012 RESID 10 (I): C 177.596 177.596 177.990 -0.394 RESID 10 (I): CA 64.534 64.534 62.668 1.866 RESID 10 (I): CB 38.223 38.223 36.368 1.855 RESID 10 (I): H 8.101 8.101 7.510 0.591 RESID 11 (A): N 121.508 121.508 123.553 -2.045 RESID 11 (A): HA 3.942 3.942 4.112 -0.170 RESID 11 (A): C 179.663 179.663 179.805 -0.142 RESID 11 (A): CA 55.290 55.290 55.334 -0.044 RESID 11 (A): CB 18.434 18.434 18.516 -0.082 RESID 11 (A): H 7.999 7.999 8.636 -0.637 RESID 12 (K): N 115.687 115.687 116.594 -0.907 RESID 12 (K): HA 4.059 4.059 4.114 -0.055 RESID 12 (K): CA 59.187 59.187 58.714 0.473 RESID 12 (K): CB 32.600 32.600 32.441 0.159 RESID 12 (K): H 8.058 8.058 7.650 0.408 RESID 13 (K): N 120.587 120.587 119.781 0.806 RESID 13 (K): HA 4.143 4.143 4.164 -0.021 RESID 13 (K): C 178.141 178.141 178.327 -0.186 RESID 13 (K): CA 58.685 58.685 58.639 0.046 RESID 13 (K): CB 32.600 32.600 32.687 -0.087 RESID 13 (K): H 7.826 7.826 7.543 0.283 RESID 14 (K): N 116.430 116.430 116.671 -0.241 RESID 14 (K): HA 4.288 4.288 4.291 -0.003 RESID 14 (K): CA 56.651 56.651 55.913 0.738 RESID 14 (K): CB 32.979 32.979 32.914 0.065 RESID 14 (K): H 8.025 8.025 8.088 -0.063 RESID 15 (G): N 108.661 108.661 107.792 0.869 RESID 15 (G): C 174.966 174.966 174.270 0.696 RESID 15 (G): CA 46.409 46.409 45.412 0.997 RESID 15 (G): H 7.885 7.885 7.989 -0.104 RESID 16 (K): N 117.160 117.160 121.263 -4.103 RESID 16 (K): HA 4.407 4.407 4.696 -0.289 RESID 16 (K): C 175.840 175.840 174.383 1.457 RESID 16 (K): CA 54.744 54.744 55.131 -0.387 RESID 16 (K): CB 32.897 32.897 32.200 0.697 RESID 16 (K): H 8.299 8.299 8.255 0.044 RESID 17 (C): N 123.378 123.378 121.796 1.582 RESID 17 (C): HA 4.331 4.331 4.644 -0.313 RESID 17 (C): C 172.022 172.022 172.447 -0.425 RESID 17 (C): CA 56.795 56.795 58.784 -1.989 RESID 17 (C): CB 39.930 39.930 28.355 11.575 RESID 17 (C): H 8.691 8.691 8.436 0.255 RESID 18 (K): N 121.370 121.370 124.493 -3.123 RESID 18 (K): HA 4.538 4.538 4.441 0.097 RESID 18 (K): CB 35.840 35.840 34.931 0.909 RESID 18 (K): H 7.708 7.708 7.969 -0.261 RESID 19 (G): N 111.141 111.141 109.608 1.533 RESID 19 (G): C 174.356 174.356 173.763 0.593 RESID 19 (G): CA 45.353 45.353 46.413 -1.060 RESID 19 (G): H 9.036 9.036 8.605 0.431 RESID 20 (P): HA 4.371 4.371 4.323 0.048 RESID 20 (P): C 178.505 178.505 178.328 0.177 RESID 20 (P): CA 64.938 64.938 65.228 -0.290 RESID 20 (P): CB 32.256 32.256 31.742 0.514 RESID 21 (L): N 116.727 116.727 119.960 -3.233 RESID 21 (L): HA 4.154 4.154 4.096 0.058 RESID 21 (L): CA 56.895 56.895 57.733 -0.838 RESID 21 (L): CB 41.972 41.972 41.722 0.250 RESID 21 (L): H 7.625 7.625 7.928 -0.303 RESID 22 (K): N 118.668 118.668 119.678 -1.010 RESID 22 (K): HA 4.063 4.063 4.036 0.027 RESID 22 (K): CA 59.719 59.719 59.312 0.407 RESID 22 (K): CB 32.167 32.167 32.254 -0.087 RESID 22 (K): H 7.583 7.583 7.583 -0.000 RESID 23 (L): N 116.195 116.195 119.593 -3.398 RESID 23 (L): HA 4.270 4.270 4.040 0.230 RESID 23 (L): CA 56.820 56.820 57.581 -0.761 RESID 23 (L): CB 41.944 41.944 41.874 0.070 RESID 23 (L): H 7.330 7.330 7.689 -0.359 RESID 24 (V): N 115.225 115.225 117.448 -2.223 RESID 24 (V): HA 3.982 3.982 3.819 0.163 RESID 24 (V): CA 64.319 64.319 65.913 -1.594 RESID 24 (V): CB 33.258 33.258 32.026 1.232 RESID 24 (V): H 7.326 7.326 7.880 -0.554 RESID 25 (C): N 115.376 115.376 117.931 -2.555 RESID 25 (C): HA 4.061 4.061 4.553 -0.492 RESID 25 (C): C 174.297 174.297 174.044 0.253 RESID 25 (C): CB 38.233 38.233 27.445 10.787 RESID 25 (C): H 8.258 8.258 8.461 -0.203 RESID 26 (K): N 119.613 119.613 117.727 1.886 RESID 26 (K): HA 4.173 4.173 3.979 0.194 RESID 26 (K): C 175.125 175.125 175.555 -0.430 RESID 26 (K): CA 56.792 56.792 56.952 -0.160 RESID 26 (K): H 7.978 7.978 8.027 -0.049 N HA C CA CB H RESID 3 (P): ----- -0.085 -0.368 0.705 -0.452 ----- RESID 4 (R): 3.234 0.112 ----- -1.311 0.214 -0.121 RESID 5 (K): -0.383 -0.088 1.202 0.514 1.012 0.264 RESID 6 (I): 0.719 -0.028 2.702 -0.545 -1.330 -0.135 RESID 7 (L): 0.682 0.182 0.876 -0.134 0.805 -0.256 RESID 8 (C): -3.034 0.506 ----- ----- 10.646 0.379 RESID 9 (A): 1.252 0.124 1.289 0.381 -0.326 0.059 RESID 10 (I): 0.413 0.012 -0.394 1.866 1.855 0.591 RESID 11 (A): -2.045 -0.170 -0.142 -0.044 -0.082 -0.637 RESID 12 (K): -0.907 -0.055 ----- 0.473 0.159 0.408 RESID 13 (K): 0.806 -0.021 -0.186 0.046 -0.087 0.283 RESID 14 (K): -0.241 -0.003 ----- 0.738 0.065 -0.063 RESID 15 (G): 0.869 ----- 0.696 0.997 ----- -0.104 RESID 16 (K): -4.103 -0.289 1.457 -0.387 0.697 0.044 RESID 17 (C): 1.582 -0.313 -0.425 -1.989 11.575 0.255 RESID 18 (K): -3.123 0.097 ----- ----- 0.909 -0.261 RESID 19 (G): 1.533 ----- 0.593 -1.060 ----- 0.431 RESID 20 (P): ----- 0.048 0.177 -0.290 0.514 ----- RESID 21 (L): -3.233 0.058 ----- -0.838 0.250 -0.303 RESID 22 (K): -1.010 0.027 ----- 0.407 -0.087 -0.000 RESID 23 (L): -3.398 0.230 ----- -0.761 0.070 -0.359 RESID 24 (V): -2.223 0.163 ----- -1.594 1.232 -0.554 RESID 25 (C): -2.555 -0.492 0.253 ----- 10.787 -0.203 RESID 26 (K): 1.886 0.194 -0.430 -0.160 ----- -0.049 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 23 Average Difference: 0.625 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 27 Average Difference: -0.078 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 15 Average Difference: -0.487 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 22 Average Difference: 0.147 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 4.124 ppm Count: 22 Average Difference: -1.749 +/- 3.822 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 23 Average Difference: -0.002 +/- 0.328 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.424 -0.856 RESID 2 (L): HA 4.646 4.646 4.477 0.169 RESID 2 (L): CA 53.404 53.404 53.608 -0.204 RESID 2 (L): CB 42.567 42.567 42.364 0.203 RESID 2 (L): H 8.622 8.622 8.258 0.364 RESID 3 (P): HA 4.500 4.500 4.578 -0.078 RESID 3 (P): C 177.335 177.335 177.843 -0.508 RESID 3 (P): CA 62.864 62.864 62.305 0.559 RESID 3 (P): CB 32.406 32.406 32.641 -0.235 RESID 4 (R): N 124.305 124.305 122.628 1.677 RESID 4 (R): HA 3.994 3.994 3.886 0.108 RESID 4 (R): CA 59.115 59.115 59.415 -0.300 RESID 4 (R): CB 30.298 30.298 29.649 0.649 RESID 4 (R): H 8.721 8.721 8.758 -0.037 RESID 5 (K): N 117.116 117.116 117.013 0.103 RESID 5 (K): HA 4.048 4.048 4.200 -0.152 RESID 5 (K): C 178.657 178.657 177.414 1.243 RESID 5 (K): CA 59.163 59.163 58.509 0.654 RESID 5 (K): CB 32.635 32.635 32.059 0.576 RESID 5 (K): H 8.686 8.686 8.228 0.458 RESID 6 (I): N 119.465 119.465 118.660 0.805 RESID 6 (I): HA 4.007 4.007 4.072 -0.065 RESID 6 (I): C 180.162 180.162 177.530 2.632 RESID 6 (I): CA 62.758 62.758 62.759 -0.001 RESID 6 (I): CB 37.885 37.885 39.091 -1.206 RESID 6 (I): H 7.364 7.364 7.613 -0.249 RESID 7 (L): N 121.958 121.958 122.843 -0.885 RESID 7 (L): HA 4.038 4.038 3.983 0.055 RESID 7 (L): C 179.647 179.647 178.322 1.325 RESID 7 (L): CA 58.045 58.045 57.641 0.404 RESID 7 (L): CB 42.252 42.252 40.781 1.471 RESID 7 (L): H 8.080 8.080 8.615 -0.535 RESID 8 (C): N 115.638 115.638 118.631 -2.993 RESID 8 (C): HA 4.548 4.548 3.996 0.552 RESID 8 (C): CB 36.142 36.142 25.279 10.863 RESID 8 (C): H 8.730 8.730 8.070 0.659 RESID 9 (A): N 124.009 124.009 121.892 2.117 RESID 9 (A): HA 4.184 4.184 4.063 0.121 RESID 9 (A): C 180.836 180.836 179.236 1.600 RESID 9 (A): CA 55.477 55.477 55.060 0.417 RESID 9 (A): CB 18.171 18.171 18.443 -0.272 RESID 9 (A): H 7.736 7.736 7.994 -0.258 RESID 10 (I): N 119.305 119.305 118.939 0.366 RESID 10 (I): HA 3.739 3.739 3.864 -0.125 RESID 10 (I): C 177.596 177.596 177.819 -0.223 RESID 10 (I): CA 64.534 64.534 62.042 2.492 RESID 10 (I): CB 38.223 38.223 36.561 1.662 RESID 10 (I): H 8.101 8.101 7.549 0.552 RESID 11 (A): N 121.508 121.508 123.296 -1.788 RESID 11 (A): HA 3.942 3.942 3.921 0.021 RESID 11 (A): C 179.663 179.663 179.681 -0.018 RESID 11 (A): CA 55.290 55.290 55.704 -0.414 RESID 11 (A): CB 18.434 18.434 18.273 0.161 RESID 11 (A): H 7.999 7.999 8.658 -0.658 RESID 12 (K): N 115.687 115.687 116.342 -0.655 RESID 12 (K): HA 4.059 4.059 4.134 -0.075 RESID 12 (K): CA 59.187 59.187 58.630 0.557 RESID 12 (K): CB 32.600 32.600 32.496 0.104 RESID 12 (K): H 8.058 8.058 8.152 -0.094 RESID 13 (K): N 120.587 120.587 120.284 0.303 RESID 13 (K): HA 4.143 4.143 4.131 0.012 RESID 13 (K): C 178.141 178.141 178.445 -0.304 RESID 13 (K): CA 58.685 58.685 58.697 -0.012 RESID 13 (K): CB 32.600 32.600 32.621 -0.021 RESID 13 (K): H 7.826 7.826 7.520 0.306 RESID 14 (K): N 116.430 116.430 116.374 0.056 RESID 14 (K): HA 4.288 4.288 4.331 -0.043 RESID 14 (K): CA 56.651 56.651 55.717 0.934 RESID 14 (K): CB 32.979 32.979 32.832 0.147 RESID 14 (K): H 8.025 8.025 8.164 -0.139 RESID 15 (G): N 108.661 108.661 106.786 1.875 RESID 15 (G): C 174.966 174.966 175.049 -0.083 RESID 15 (G): CA 46.409 46.409 45.684 0.725 RESID 15 (G): H 7.885 7.885 7.665 0.220 RESID 16 (K): N 117.160 117.160 119.232 -2.072 RESID 16 (K): HA 4.407 4.407 4.409 -0.002 RESID 16 (K): C 175.840 175.840 176.448 -0.608 RESID 16 (K): CA 54.744 54.744 55.724 -0.980 RESID 16 (K): CB 32.897 32.897 33.506 -0.609 RESID 16 (K): H 8.299 8.299 8.144 0.155 RESID 17 (C): N 123.378 123.378 121.737 1.641 RESID 17 (C): HA 4.331 4.331 4.241 0.090 RESID 17 (C): C 172.022 172.022 173.720 -1.698 RESID 17 (C): CA 56.795 56.795 60.595 -3.800 RESID 17 (C): CB 39.930 39.930 24.950 14.980 RESID 17 (C): H 8.691 8.691 7.650 1.041 RESID 18 (K): N 121.370 121.370 127.881 -6.511 RESID 18 (K): HA 4.538 4.538 4.504 0.034 RESID 18 (K): CB 35.840 35.840 36.563 -0.723 RESID 18 (K): H 7.708 7.708 8.211 -0.503 RESID 19 (G): N 111.141 111.141 109.694 1.447 RESID 19 (G): C 174.356 174.356 173.415 0.941 RESID 19 (G): CA 45.353 45.353 46.494 -1.141 RESID 19 (G): H 9.036 9.036 8.408 0.628 RESID 20 (P): HA 4.371 4.371 4.263 0.108 RESID 20 (P): C 178.505 178.505 178.210 0.295 RESID 20 (P): CA 64.938 64.938 65.615 -0.677 RESID 20 (P): CB 32.256 32.256 31.724 0.533 RESID 21 (L): N 116.727 116.727 117.681 -0.954 RESID 21 (L): HA 4.154 4.154 4.120 0.034 RESID 21 (L): CA 56.895 56.895 57.514 -0.619 RESID 21 (L): CB 41.972 41.972 41.334 0.638 RESID 21 (L): H 7.625 7.625 7.906 -0.281 RESID 22 (K): N 118.668 118.668 119.530 -0.862 RESID 22 (K): HA 4.063 4.063 4.080 -0.017 RESID 22 (K): CA 59.719 59.719 59.184 0.535 RESID 22 (K): CB 32.167 32.167 32.380 -0.213 RESID 22 (K): H 7.583 7.583 7.313 0.270 RESID 23 (L): N 116.195 116.195 120.110 -3.915 RESID 23 (L): HA 4.270 4.270 4.033 0.237 RESID 23 (L): CA 56.820 56.820 57.773 -0.953 RESID 23 (L): CB 41.944 41.944 42.184 -0.241 RESID 23 (L): H 7.330 7.330 7.926 -0.596 RESID 24 (V): N 115.225 115.225 118.555 -3.330 RESID 24 (V): HA 3.982 3.982 3.724 0.258 RESID 24 (V): CA 64.319 64.319 65.519 -1.200 RESID 24 (V): CB 33.258 33.258 32.633 0.625 RESID 24 (V): H 7.326 7.326 8.337 -1.011 RESID 25 (C): N 115.376 115.376 115.944 -0.568 RESID 25 (C): HA 4.061 4.061 4.744 -0.683 RESID 25 (C): C 174.297 174.297 174.183 0.114 RESID 25 (C): CB 38.233 38.233 27.696 10.537 RESID 25 (C): H 8.258 8.258 8.236 0.022 RESID 26 (K): N 119.613 119.613 118.588 1.025 RESID 26 (K): HA 4.173 4.173 3.988 0.185 RESID 26 (K): C 175.125 175.125 175.785 -0.660 RESID 26 (K): CA 56.792 56.792 56.956 -0.164 RESID 26 (K): H 7.978 7.978 7.895 0.083 N HA C CA CB H RESID 3 (P): ----- -0.078 -0.508 0.559 -0.235 ----- RESID 4 (R): 1.677 0.108 ----- -0.300 0.649 -0.037 RESID 5 (K): 0.103 -0.152 1.243 0.654 0.576 0.458 RESID 6 (I): 0.805 -0.065 2.632 -0.001 -1.206 -0.249 RESID 7 (L): -0.885 0.055 1.325 0.404 1.471 -0.535 RESID 8 (C): -2.993 0.552 ----- ----- 10.863 0.659 RESID 9 (A): 2.117 0.121 1.600 0.417 -0.272 -0.258 RESID 10 (I): 0.366 -0.125 -0.223 2.492 1.662 0.552 RESID 11 (A): -1.788 0.021 -0.018 -0.414 0.161 -0.658 RESID 12 (K): -0.655 -0.075 ----- 0.557 0.104 -0.094 RESID 13 (K): 0.303 0.012 -0.304 -0.012 -0.021 0.306 RESID 14 (K): 0.056 -0.043 ----- 0.934 0.147 -0.139 RESID 15 (G): 1.875 ----- -0.083 0.725 ----- 0.220 RESID 16 (K): -2.072 -0.002 -0.608 -0.980 -0.609 0.155 RESID 17 (C): 1.641 0.090 -1.698 -3.800 14.980 1.041 RESID 18 (K): -6.511 0.034 ----- ----- -0.723 -0.503 RESID 19 (G): 1.447 ----- 0.941 -1.141 ----- 0.628 RESID 20 (P): ----- 0.108 0.295 -0.677 0.533 ----- RESID 21 (L): -0.954 0.034 ----- -0.619 0.638 -0.281 RESID 22 (K): -0.862 -0.017 ----- 0.535 -0.213 0.270 RESID 23 (L): -3.915 0.237 ----- -0.953 -0.241 -0.596 RESID 24 (V): -3.330 0.258 ----- -1.200 0.625 -1.011 RESID 25 (C): -0.568 -0.683 0.114 ----- 10.537 0.022 RESID 26 (K): 1.025 0.185 -0.660 -0.164 ----- 0.083 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 23 Average Difference: 0.608 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 27 Average Difference: -0.092 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 15 Average Difference: -0.270 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 22 Average Difference: 0.145 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 4.587 ppm Count: 22 Average Difference: -1.801 +/- 4.318 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 23 Average Difference: -0.017 +/- 0.495 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.037 0.531 RESID 2 (L): HA 4.646 4.646 4.700 -0.054 RESID 2 (L): CA 53.404 53.404 53.043 0.361 RESID 2 (L): CB 42.567 42.567 44.880 -2.313 RESID 2 (L): H 8.622 8.622 8.179 0.443 RESID 3 (P): HA 4.500 4.500 4.538 -0.038 RESID 3 (P): C 177.335 177.335 177.084 0.251 RESID 3 (P): CA 62.864 62.864 62.663 0.200 RESID 3 (P): CB 32.406 32.406 32.472 -0.066 RESID 4 (R): N 124.305 124.305 124.275 0.030 RESID 4 (R): HA 3.994 3.994 4.033 -0.039 RESID 4 (R): CA 59.115 59.115 58.863 0.252 RESID 4 (R): CB 30.298 30.298 29.775 0.523 RESID 4 (R): H 8.721 8.721 8.816 -0.095 RESID 5 (K): N 117.116 117.116 119.246 -2.130 RESID 5 (K): HA 4.048 4.048 4.076 -0.028 RESID 5 (K): C 178.657 178.657 178.654 0.003 RESID 5 (K): CA 59.163 59.163 59.495 -0.332 RESID 5 (K): CB 32.635 32.635 31.983 0.652 RESID 5 (K): H 8.686 8.686 8.324 0.362 RESID 6 (I): N 119.465 119.465 119.001 0.464 RESID 6 (I): HA 4.007 4.007 3.898 0.109 RESID 6 (I): C 180.162 180.162 178.458 1.704 RESID 6 (I): CA 62.758 62.758 63.658 -0.900 RESID 6 (I): CB 37.885 37.885 38.185 -0.300 RESID 6 (I): H 7.364 7.364 7.604 -0.240 RESID 7 (L): N 121.958 121.958 122.140 -0.182 RESID 7 (L): HA 4.038 4.038 4.011 0.027 RESID 7 (L): C 179.647 179.647 178.370 1.277 RESID 7 (L): CA 58.045 58.045 57.675 0.370 RESID 7 (L): CB 42.252 42.252 41.527 0.725 RESID 7 (L): H 8.080 8.080 8.495 -0.415 RESID 8 (C): N 115.638 115.638 118.381 -2.743 RESID 8 (C): HA 4.548 4.548 4.056 0.492 RESID 8 (C): CB 36.142 36.142 25.158 10.984 RESID 8 (C): H 8.730 8.730 8.289 0.441 RESID 9 (A): N 124.009 124.009 122.991 1.018 RESID 9 (A): HA 4.184 4.184 4.067 0.117 RESID 9 (A): C 180.836 180.836 179.189 1.647 RESID 9 (A): CA 55.477 55.477 55.387 0.090 RESID 9 (A): CB 18.171 18.171 18.195 -0.024 RESID 9 (A): H 7.736 7.736 7.790 -0.054 RESID 10 (I): N 119.305 119.305 119.219 0.086 RESID 10 (I): HA 3.739 3.739 3.840 -0.101 RESID 10 (I): C 177.596 177.596 178.044 -0.448 RESID 10 (I): CA 64.534 64.534 62.591 1.943 RESID 10 (I): CB 38.223 38.223 36.483 1.740 RESID 10 (I): H 8.101 8.101 7.277 0.824 RESID 11 (A): N 121.508 121.508 123.073 -1.565 RESID 11 (A): HA 3.942 3.942 3.924 0.018 RESID 11 (A): C 179.663 179.663 179.720 -0.057 RESID 11 (A): CA 55.290 55.290 55.691 -0.401 RESID 11 (A): CB 18.434 18.434 18.261 0.173 RESID 11 (A): H 7.999 7.999 8.560 -0.561 RESID 12 (K): N 115.687 115.687 116.487 -0.800 RESID 12 (K): HA 4.059 4.059 4.123 -0.064 RESID 12 (K): CA 59.187 59.187 58.719 0.467 RESID 12 (K): CB 32.600 32.600 32.472 0.128 RESID 12 (K): H 8.058 8.058 8.158 -0.100 RESID 13 (K): N 120.587 120.587 119.961 0.626 RESID 13 (K): HA 4.143 4.143 4.148 -0.005 RESID 13 (K): C 178.141 178.141 178.370 -0.229 RESID 13 (K): CA 58.685 58.685 58.681 0.004 RESID 13 (K): CB 32.600 32.600 32.669 -0.069 RESID 13 (K): H 7.826 7.826 7.520 0.306 RESID 14 (K): N 116.430 116.430 116.279 0.151 RESID 14 (K): HA 4.288 4.288 4.315 -0.027 RESID 14 (K): CA 56.651 56.651 55.867 0.784 RESID 14 (K): CB 32.979 32.979 33.046 -0.067 RESID 14 (K): H 8.025 8.025 8.072 -0.047 RESID 15 (G): N 108.661 108.661 107.114 1.547 RESID 15 (G): C 174.966 174.966 174.874 0.092 RESID 15 (G): CA 46.409 46.409 45.554 0.855 RESID 15 (G): H 7.885 7.885 8.028 -0.143 RESID 16 (K): N 117.160 117.160 117.765 -0.605 RESID 16 (K): HA 4.407 4.407 4.476 -0.069 RESID 16 (K): C 175.840 175.840 176.527 -0.687 RESID 16 (K): CA 54.744 54.744 55.371 -0.627 RESID 16 (K): CB 32.897 32.897 33.275 -0.378 RESID 16 (K): H 8.299 8.299 8.192 0.107 RESID 17 (C): N 123.378 123.378 121.616 1.762 RESID 17 (C): HA 4.331 4.331 4.258 0.073 RESID 17 (C): C 172.022 172.022 173.487 -1.465 RESID 17 (C): CA 56.795 56.795 60.038 -3.243 RESID 17 (C): CB 39.930 39.930 25.010 14.920 RESID 17 (C): H 8.691 8.691 7.682 1.009 RESID 18 (K): N 121.370 121.370 125.823 -4.453 RESID 18 (K): HA 4.538 4.538 4.463 0.075 RESID 18 (K): CB 35.840 35.840 34.712 1.127 RESID 18 (K): H 7.708 7.708 8.062 -0.354 RESID 19 (G): N 111.141 111.141 109.276 1.865 RESID 19 (G): C 174.356 174.356 173.583 0.773 RESID 19 (G): CA 45.353 45.353 46.168 -0.815 RESID 19 (G): H 9.036 9.036 8.444 0.592 RESID 20 (P): HA 4.371 4.371 4.267 0.104 RESID 20 (P): C 178.505 178.505 178.182 0.323 RESID 20 (P): CA 64.938 64.938 65.577 -0.639 RESID 20 (P): CB 32.256 32.256 31.735 0.521 RESID 21 (L): N 116.727 116.727 117.681 -0.954 RESID 21 (L): HA 4.154 4.154 4.104 0.050 RESID 21 (L): CA 56.895 56.895 57.487 -0.592 RESID 21 (L): CB 41.972 41.972 41.313 0.659 RESID 21 (L): H 7.625 7.625 7.905 -0.280 RESID 22 (K): N 118.668 118.668 119.415 -0.747 RESID 22 (K): HA 4.063 4.063 4.053 0.010 RESID 22 (K): CA 59.719 59.719 59.279 0.440 RESID 22 (K): CB 32.167 32.167 32.273 -0.106 RESID 22 (K): H 7.583 7.583 7.399 0.184 RESID 23 (L): N 116.195 116.195 120.671 -4.476 RESID 23 (L): HA 4.270 4.270 4.102 0.168 RESID 23 (L): CA 56.820 56.820 57.730 -0.910 RESID 23 (L): CB 41.944 41.944 42.052 -0.108 RESID 23 (L): H 7.330 7.330 7.816 -0.486 RESID 24 (V): N 115.225 115.225 118.722 -3.497 RESID 24 (V): HA 3.982 3.982 3.722 0.260 RESID 24 (V): CA 64.319 64.319 65.714 -1.395 RESID 24 (V): CB 33.258 33.258 32.560 0.698 RESID 24 (V): H 7.326 7.326 8.423 -1.097 RESID 25 (C): N 115.376 115.376 116.210 -0.834 RESID 25 (C): HA 4.061 4.061 4.663 -0.602 RESID 25 (C): C 174.297 174.297 174.452 -0.155 RESID 25 (C): CB 38.233 38.233 27.906 10.327 RESID 25 (C): H 8.258 8.258 8.042 0.216 RESID 26 (K): N 119.613 119.613 120.499 -0.886 RESID 26 (K): HA 4.173 4.173 4.092 0.081 RESID 26 (K): C 175.125 175.125 175.615 -0.490 RESID 26 (K): CA 56.792 56.792 56.939 -0.147 RESID 26 (K): H 7.978 7.978 8.088 -0.110 N HA C CA CB H RESID 3 (P): ----- -0.038 0.251 0.200 -0.066 ----- RESID 4 (R): 0.030 -0.039 ----- 0.252 0.523 -0.095 RESID 5 (K): -2.130 -0.028 0.003 -0.332 0.652 0.362 RESID 6 (I): 0.464 0.109 1.704 -0.900 -0.300 -0.240 RESID 7 (L): -0.182 0.027 1.277 0.370 0.725 -0.415 RESID 8 (C): -2.743 0.492 ----- ----- 10.984 0.441 RESID 9 (A): 1.018 0.117 1.647 0.090 -0.024 -0.054 RESID 10 (I): 0.086 -0.101 -0.448 1.943 1.740 0.824 RESID 11 (A): -1.565 0.018 -0.057 -0.401 0.173 -0.561 RESID 12 (K): -0.800 -0.064 ----- 0.467 0.128 -0.100 RESID 13 (K): 0.626 -0.005 -0.229 0.004 -0.069 0.306 RESID 14 (K): 0.151 -0.027 ----- 0.784 -0.067 -0.047 RESID 15 (G): 1.547 ----- 0.092 0.855 ----- -0.143 RESID 16 (K): -0.605 -0.069 -0.687 -0.627 -0.378 0.107 RESID 17 (C): 1.762 0.073 -1.465 -3.243 14.920 1.009 RESID 18 (K): -4.453 0.075 ----- ----- 1.127 -0.354 RESID 19 (G): 1.865 ----- 0.773 -0.815 ----- 0.592 RESID 20 (P): ----- 0.104 0.323 -0.639 0.521 ----- RESID 21 (L): -0.954 0.050 ----- -0.592 0.659 -0.280 RESID 22 (K): -0.747 0.010 ----- 0.440 -0.106 0.184 RESID 23 (L): -4.476 0.168 ----- -0.910 -0.108 -0.486 RESID 24 (V): -3.497 0.260 ----- -1.395 0.698 -1.097 RESID 25 (C): -0.834 -0.602 -0.155 ----- 10.327 0.216 RESID 26 (K): -0.886 0.081 -0.490 -0.147 ----- -0.110 DATA CS_STAT_INFO N RMS: 1.883 ppm Count: 23 Average Difference: 0.687 +/- 1.792 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 27 Average Difference: -0.084 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 15 Average Difference: -0.169 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 22 Average Difference: 0.192 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 4.584 ppm Count: 22 Average Difference: -1.807 +/- 4.312 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 23 Average Difference: -0.022 +/- 0.476 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.111 -0.543 RESID 2 (L): HA 4.646 4.646 4.537 0.109 RESID 2 (L): CA 53.404 53.404 53.721 -0.317 RESID 2 (L): CB 42.567 42.567 41.918 0.649 RESID 2 (L): H 8.622 8.622 8.261 0.361 RESID 3 (P): HA 4.500 4.500 4.639 -0.139 RESID 3 (P): C 177.335 177.335 177.590 -0.255 RESID 3 (P): CA 62.864 62.864 62.036 0.828 RESID 3 (P): CB 32.406 32.406 32.857 -0.451 RESID 4 (R): N 124.305 124.305 121.490 2.815 RESID 4 (R): HA 3.994 3.994 3.921 0.073 RESID 4 (R): CA 59.115 59.115 60.543 -1.428 RESID 4 (R): CB 30.298 30.298 29.938 0.360 RESID 4 (R): H 8.721 8.721 8.814 -0.093 RESID 5 (K): N 117.116 117.116 117.781 -0.665 RESID 5 (K): HA 4.048 4.048 4.124 -0.076 RESID 5 (K): C 178.657 178.657 177.564 1.093 RESID 5 (K): CA 59.163 59.163 58.699 0.464 RESID 5 (K): CB 32.635 32.635 31.632 1.003 RESID 5 (K): H 8.686 8.686 8.419 0.267 RESID 6 (I): N 119.465 119.465 118.748 0.717 RESID 6 (I): HA 4.007 4.007 4.031 -0.024 RESID 6 (I): C 180.162 180.162 177.474 2.688 RESID 6 (I): CA 62.758 62.758 63.270 -0.512 RESID 6 (I): CB 37.885 37.885 39.260 -1.375 RESID 6 (I): H 7.364 7.364 7.550 -0.186 RESID 7 (L): N 121.958 121.958 121.298 0.660 RESID 7 (L): HA 4.038 4.038 3.864 0.174 RESID 7 (L): C 179.647 179.647 178.675 0.972 RESID 7 (L): CA 58.045 58.045 58.219 -0.174 RESID 7 (L): CB 42.252 42.252 41.463 0.789 RESID 7 (L): H 8.080 8.080 8.312 -0.232 RESID 8 (C): N 115.638 115.638 118.333 -2.695 RESID 8 (C): HA 4.548 4.548 4.069 0.479 RESID 8 (C): CB 36.142 36.142 25.448 10.694 RESID 8 (C): H 8.730 8.730 8.373 0.357 RESID 9 (A): N 124.009 124.009 123.420 0.589 RESID 9 (A): HA 4.184 4.184 4.004 0.180 RESID 9 (A): C 180.836 180.836 179.452 1.384 RESID 9 (A): CA 55.477 55.477 55.175 0.302 RESID 9 (A): CB 18.171 18.171 18.373 -0.202 RESID 9 (A): H 7.736 7.736 7.538 0.198 RESID 10 (I): N 119.305 119.305 118.613 0.692 RESID 10 (I): HA 3.739 3.739 3.698 0.041 RESID 10 (I): C 177.596 177.596 177.770 -0.174 RESID 10 (I): CA 64.534 64.534 64.856 -0.322 RESID 10 (I): CB 38.223 38.223 37.897 0.326 RESID 10 (I): H 8.101 8.101 7.441 0.660 RESID 11 (A): N 121.508 121.508 123.099 -1.591 RESID 11 (A): HA 3.942 3.942 4.108 -0.166 RESID 11 (A): C 179.663 179.663 179.324 0.339 RESID 11 (A): CA 55.290 55.290 55.357 -0.067 RESID 11 (A): CB 18.434 18.434 18.477 -0.043 RESID 11 (A): H 7.999 7.999 8.639 -0.640 RESID 12 (K): N 115.687 115.687 116.746 -1.059 RESID 12 (K): HA 4.059 4.059 4.101 -0.042 RESID 12 (K): CA 59.187 59.187 58.805 0.382 RESID 12 (K): CB 32.600 32.600 32.484 0.116 RESID 12 (K): H 8.058 8.058 7.585 0.473 RESID 13 (K): N 120.587 120.587 119.932 0.655 RESID 13 (K): HA 4.143 4.143 4.141 0.002 RESID 13 (K): C 178.141 178.141 178.593 -0.452 RESID 13 (K): CA 58.685 58.685 58.571 0.114 RESID 13 (K): CB 32.600 32.600 32.604 -0.004 RESID 13 (K): H 7.826 7.826 7.552 0.274 RESID 14 (K): N 116.430 116.430 116.785 -0.355 RESID 14 (K): HA 4.288 4.288 4.320 -0.032 RESID 14 (K): CA 56.651 56.651 55.703 0.948 RESID 14 (K): CB 32.979 32.979 32.648 0.331 RESID 14 (K): H 8.025 8.025 8.223 -0.198 RESID 15 (G): N 108.661 108.661 107.506 1.155 RESID 15 (G): C 174.966 174.966 174.022 0.944 RESID 15 (G): CA 46.409 46.409 45.357 1.052 RESID 15 (G): H 7.885 7.885 7.788 0.097 RESID 16 (K): N 117.160 117.160 120.838 -3.678 RESID 16 (K): HA 4.407 4.407 4.682 -0.275 RESID 16 (K): C 175.840 175.840 174.409 1.431 RESID 16 (K): CA 54.744 54.744 55.507 -0.763 RESID 16 (K): CB 32.897 32.897 33.619 -0.722 RESID 16 (K): H 8.299 8.299 8.064 0.235 RESID 17 (C): N 123.378 123.378 122.962 0.416 RESID 17 (C): HA 4.331 4.331 4.765 -0.434 RESID 17 (C): C 172.022 172.022 172.671 -0.649 RESID 17 (C): CA 56.795 56.795 58.340 -1.546 RESID 17 (C): CB 39.930 39.930 29.009 10.921 RESID 17 (C): H 8.691 8.691 8.689 0.002 RESID 18 (K): N 121.370 121.370 124.720 -3.350 RESID 18 (K): HA 4.538 4.538 4.456 0.082 RESID 18 (K): CB 35.840 35.840 34.856 0.984 RESID 18 (K): H 7.708 7.708 7.971 -0.263 RESID 19 (G): N 111.141 111.141 109.521 1.620 RESID 19 (G): C 174.356 174.356 173.748 0.608 RESID 19 (G): CA 45.353 45.353 46.480 -1.127 RESID 19 (G): H 9.036 9.036 8.604 0.432 RESID 20 (P): HA 4.371 4.371 4.324 0.047 RESID 20 (P): C 178.505 178.505 178.330 0.175 RESID 20 (P): CA 64.938 64.938 65.412 -0.474 RESID 20 (P): CB 32.256 32.256 31.689 0.568 RESID 21 (L): N 116.727 116.727 119.745 -3.018 RESID 21 (L): HA 4.154 4.154 4.107 0.047 RESID 21 (L): CA 56.895 56.895 57.368 -0.473 RESID 21 (L): CB 41.972 41.972 41.239 0.733 RESID 21 (L): H 7.625 7.625 7.955 -0.330 RESID 22 (K): N 118.668 118.668 119.756 -1.088 RESID 22 (K): HA 4.063 4.063 4.045 0.018 RESID 22 (K): CA 59.719 59.719 59.403 0.316 RESID 22 (K): CB 32.167 32.167 32.290 -0.123 RESID 22 (K): H 7.583 7.583 7.516 0.067 RESID 23 (L): N 116.195 116.195 120.142 -3.947 RESID 23 (L): HA 4.270 4.270 4.054 0.216 RESID 23 (L): CA 56.820 56.820 57.589 -0.769 RESID 23 (L): CB 41.944 41.944 41.861 0.083 RESID 23 (L): H 7.330 7.330 7.918 -0.588 RESID 24 (V): N 115.225 115.225 117.161 -1.936 RESID 24 (V): HA 3.982 3.982 3.831 0.151 RESID 24 (V): CA 64.319 64.319 65.265 -0.946 RESID 24 (V): CB 33.258 33.258 32.026 1.232 RESID 24 (V): H 7.326 7.326 7.947 -0.621 RESID 25 (C): N 115.376 115.376 117.539 -2.163 RESID 25 (C): HA 4.061 4.061 4.567 -0.506 RESID 25 (C): C 174.297 174.297 174.061 0.236 RESID 25 (C): CB 38.233 38.233 28.042 10.191 RESID 25 (C): H 8.258 8.258 8.498 -0.240 RESID 26 (K): N 119.613 119.613 118.115 1.498 RESID 26 (K): HA 4.173 4.173 3.986 0.188 RESID 26 (K): C 175.125 175.125 175.540 -0.415 RESID 26 (K): CA 56.792 56.792 56.966 -0.174 RESID 26 (K): H 7.978 7.978 8.145 -0.167 N HA C CA CB H RESID 3 (P): ----- -0.139 -0.255 0.828 -0.451 ----- RESID 4 (R): 2.815 0.073 ----- -1.428 0.360 -0.093 RESID 5 (K): -0.665 -0.076 1.093 0.464 1.003 0.267 RESID 6 (I): 0.717 -0.024 2.688 -0.512 -1.375 -0.186 RESID 7 (L): 0.660 0.174 0.972 -0.174 0.789 -0.232 RESID 8 (C): -2.695 0.479 ----- ----- 10.694 0.357 RESID 9 (A): 0.589 0.180 1.384 0.302 -0.202 0.198 RESID 10 (I): 0.692 0.041 -0.174 -0.322 0.326 0.660 RESID 11 (A): -1.591 -0.166 0.339 -0.067 -0.043 -0.640 RESID 12 (K): -1.059 -0.042 ----- 0.382 0.116 0.473 RESID 13 (K): 0.655 0.002 -0.452 0.114 -0.004 0.274 RESID 14 (K): -0.355 -0.032 ----- 0.948 0.331 -0.198 RESID 15 (G): 1.155 ----- 0.944 1.052 ----- 0.097 RESID 16 (K): -3.678 -0.275 1.431 -0.763 -0.722 0.235 RESID 17 (C): 0.416 -0.434 -0.649 -1.546 10.921 0.002 RESID 18 (K): -3.350 0.082 ----- ----- 0.984 -0.263 RESID 19 (G): 1.620 ----- 0.608 -1.127 ----- 0.432 RESID 20 (P): ----- 0.047 0.175 -0.474 0.568 ----- RESID 21 (L): -3.018 0.047 ----- -0.473 0.733 -0.330 RESID 22 (K): -1.088 0.018 ----- 0.316 -0.123 0.067 RESID 23 (L): -3.947 0.216 ----- -0.769 0.083 -0.588 RESID 24 (V): -1.936 0.151 ----- -0.946 1.232 -0.621 RESID 25 (C): -2.163 -0.506 0.236 ----- 10.191 -0.240 RESID 26 (K): 1.498 0.188 -0.415 -0.174 ----- -0.167 DATA CS_STAT_INFO N RMS: 1.949 ppm Count: 23 Average Difference: 0.664 +/- 1.873 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 27 Average Difference: -0.071 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 15 Average Difference: -0.528 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.739 ppm Count: 22 Average Difference: 0.213 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 3.965 ppm Count: 22 Average Difference: -1.639 +/- 3.696 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 23 Average Difference: 0.006 +/- 0.363 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.391 -0.823 RESID 2 (L): HA 4.646 4.646 4.475 0.171 RESID 2 (L): CA 53.404 53.404 53.635 -0.231 RESID 2 (L): CB 42.567 42.567 42.440 0.127 RESID 2 (L): H 8.622 8.622 8.263 0.359 RESID 3 (P): HA 4.500 4.500 4.598 -0.098 RESID 3 (P): C 177.335 177.335 177.332 0.003 RESID 3 (P): CA 62.864 62.864 62.051 0.813 RESID 3 (P): CB 32.406 32.406 32.908 -0.502 RESID 4 (R): N 124.305 124.305 121.544 2.761 RESID 4 (R): HA 3.994 3.994 3.900 0.094 RESID 4 (R): CA 59.115 59.115 60.387 -1.272 RESID 4 (R): CB 30.298 30.298 29.970 0.329 RESID 4 (R): H 8.721 8.721 8.833 -0.112 RESID 5 (K): N 117.116 117.116 119.188 -2.072 RESID 5 (K): HA 4.048 4.048 4.102 -0.054 RESID 5 (K): C 178.657 178.657 177.795 0.862 RESID 5 (K): CA 59.163 59.163 58.838 0.325 RESID 5 (K): CB 32.635 32.635 31.712 0.923 RESID 5 (K): H 8.686 8.686 8.326 0.360 RESID 6 (I): N 119.465 119.465 116.809 2.656 RESID 6 (I): HA 4.007 4.007 4.061 -0.054 RESID 6 (I): C 180.162 180.162 177.519 2.643 RESID 6 (I): CA 62.758 62.758 62.928 -0.170 RESID 6 (I): CB 37.885 37.885 39.089 -1.204 RESID 6 (I): H 7.364 7.364 7.551 -0.187 RESID 7 (L): N 121.958 121.958 121.788 0.170 RESID 7 (L): HA 4.038 4.038 3.873 0.165 RESID 7 (L): C 179.647 179.647 178.770 0.877 RESID 7 (L): CA 58.045 58.045 58.428 -0.383 RESID 7 (L): CB 42.252 42.252 41.396 0.856 RESID 7 (L): H 8.080 8.080 8.511 -0.431 RESID 8 (C): N 115.638 115.638 117.937 -2.299 RESID 8 (C): HA 4.548 4.548 4.087 0.461 RESID 8 (C): CB 36.142 36.142 25.422 10.720 RESID 8 (C): H 8.730 8.730 8.211 0.519 RESID 9 (A): N 124.009 124.009 123.564 0.445 RESID 9 (A): HA 4.184 4.184 4.007 0.177 RESID 9 (A): C 180.836 180.836 179.362 1.474 RESID 9 (A): CA 55.477 55.477 55.306 0.171 RESID 9 (A): CB 18.171 18.171 18.305 -0.134 RESID 9 (A): H 7.736 7.736 7.670 0.066 RESID 10 (I): N 119.305 119.305 118.861 0.444 RESID 10 (I): HA 3.739 3.739 3.683 0.056 RESID 10 (I): C 177.596 177.596 178.029 -0.433 RESID 10 (I): CA 64.534 64.534 63.024 1.510 RESID 10 (I): CB 38.223 38.223 36.328 1.895 RESID 10 (I): H 8.101 8.101 7.803 0.298 RESID 11 (A): N 121.508 121.508 122.579 -1.071 RESID 11 (A): HA 3.942 3.942 3.912 0.030 RESID 11 (A): C 179.663 179.663 179.759 -0.096 RESID 11 (A): CA 55.290 55.290 55.609 -0.319 RESID 11 (A): CB 18.434 18.434 18.211 0.223 RESID 11 (A): H 7.999 7.999 8.363 -0.364 RESID 12 (K): N 115.687 115.687 117.341 -1.654 RESID 12 (K): HA 4.059 4.059 4.053 0.006 RESID 12 (K): CA 59.187 59.187 59.028 0.159 RESID 12 (K): CB 32.600 32.600 32.462 0.138 RESID 12 (K): H 8.058 8.058 8.127 -0.069 RESID 13 (K): N 120.587 120.587 119.895 0.692 RESID 13 (K): HA 4.143 4.143 4.127 0.016 RESID 13 (K): C 178.141 178.141 178.521 -0.380 RESID 13 (K): CA 58.685 58.685 58.718 -0.032 RESID 13 (K): CB 32.600 32.600 32.611 -0.011 RESID 13 (K): H 7.826 7.826 7.631 0.195 RESID 14 (K): N 116.430 116.430 116.399 0.031 RESID 14 (K): HA 4.288 4.288 4.299 -0.011 RESID 14 (K): CA 56.651 56.651 55.974 0.677 RESID 14 (K): CB 32.979 32.979 33.093 -0.114 RESID 14 (K): H 8.025 8.025 8.016 0.009 RESID 15 (G): N 108.661 108.661 107.029 1.632 RESID 15 (G): C 174.966 174.966 174.750 0.216 RESID 15 (G): CA 46.409 46.409 45.607 0.802 RESID 15 (G): H 7.885 7.885 8.308 -0.423 RESID 16 (K): N 117.160 117.160 118.594 -1.434 RESID 16 (K): HA 4.407 4.407 4.620 -0.213 RESID 16 (K): C 175.840 175.840 176.050 -0.210 RESID 16 (K): CA 54.744 54.744 54.565 0.179 RESID 16 (K): CB 32.897 32.897 32.608 0.289 RESID 16 (K): H 8.299 8.299 8.573 -0.274 RESID 17 (C): N 123.378 123.378 122.029 1.349 RESID 17 (C): HA 4.331 4.331 4.249 0.082 RESID 17 (C): C 172.022 172.022 173.366 -1.344 RESID 17 (C): CA 56.795 56.795 59.649 -2.854 RESID 17 (C): CB 39.930 39.930 24.588 15.342 RESID 17 (C): H 8.691 8.691 7.915 0.776 RESID 18 (K): N 121.370 121.370 126.269 -4.899 RESID 18 (K): HA 4.538 4.538 4.475 0.063 RESID 18 (K): CB 35.840 35.840 36.210 -0.370 RESID 18 (K): H 7.708 7.708 7.874 -0.166 RESID 19 (G): N 111.141 111.141 110.226 0.915 RESID 19 (G): C 174.356 174.356 173.685 0.671 RESID 19 (G): CA 45.353 45.353 46.729 -1.376 RESID 19 (G): H 9.036 9.036 8.518 0.518 RESID 20 (P): HA 4.371 4.371 4.320 0.051 RESID 20 (P): C 178.505 178.505 178.305 0.200 RESID 20 (P): CA 64.938 64.938 65.416 -0.478 RESID 20 (P): CB 32.256 32.256 31.697 0.559 RESID 21 (L): N 116.727 116.727 119.186 -2.459 RESID 21 (L): HA 4.154 4.154 4.151 0.003 RESID 21 (L): CA 56.895 56.895 57.277 -0.382 RESID 21 (L): CB 41.972 41.972 41.262 0.710 RESID 21 (L): H 7.625 7.625 7.934 -0.309 RESID 22 (K): N 118.668 118.668 119.703 -1.035 RESID 22 (K): HA 4.063 4.063 4.051 0.012 RESID 22 (K): CA 59.719 59.719 59.331 0.388 RESID 22 (K): CB 32.167 32.167 32.245 -0.078 RESID 22 (K): H 7.583 7.583 7.310 0.273 RESID 23 (L): N 116.195 116.195 119.766 -3.571 RESID 23 (L): HA 4.270 4.270 4.056 0.214 RESID 23 (L): CA 56.820 56.820 57.520 -0.700 RESID 23 (L): CB 41.944 41.944 41.877 0.067 RESID 23 (L): H 7.330 7.330 7.679 -0.349 RESID 24 (V): N 115.225 115.225 117.232 -2.007 RESID 24 (V): HA 3.982 3.982 3.722 0.260 RESID 24 (V): CA 64.319 64.319 65.492 -1.173 RESID 24 (V): CB 33.258 33.258 32.248 1.010 RESID 24 (V): H 7.326 7.326 7.890 -0.564 RESID 25 (C): N 115.376 115.376 115.583 -0.207 RESID 25 (C): HA 4.061 4.061 4.608 -0.547 RESID 25 (C): C 174.297 174.297 174.379 -0.082 RESID 25 (C): CB 38.233 38.233 28.018 10.215 RESID 25 (C): H 8.258 8.258 8.177 0.081 RESID 26 (K): N 119.613 119.613 118.921 0.692 RESID 26 (K): HA 4.173 4.173 4.047 0.126 RESID 26 (K): C 175.125 175.125 176.129 -1.004 RESID 26 (K): CA 56.792 56.792 56.949 -0.157 RESID 26 (K): H 7.978 7.978 8.224 -0.246 N HA C CA CB H RESID 3 (P): ----- -0.098 0.003 0.813 -0.502 ----- RESID 4 (R): 2.761 0.094 ----- -1.272 0.329 -0.112 RESID 5 (K): -2.072 -0.054 0.862 0.325 0.923 0.360 RESID 6 (I): 2.656 -0.054 2.643 -0.170 -1.204 -0.187 RESID 7 (L): 0.170 0.165 0.877 -0.383 0.856 -0.431 RESID 8 (C): -2.299 0.461 ----- ----- 10.720 0.519 RESID 9 (A): 0.445 0.177 1.474 0.171 -0.134 0.066 RESID 10 (I): 0.444 0.056 -0.433 1.510 1.895 0.298 RESID 11 (A): -1.071 0.030 -0.096 -0.319 0.223 -0.364 RESID 12 (K): -1.654 0.006 ----- 0.159 0.138 -0.069 RESID 13 (K): 0.692 0.016 -0.380 -0.032 -0.011 0.195 RESID 14 (K): 0.031 -0.011 ----- 0.677 -0.114 0.009 RESID 15 (G): 1.632 ----- 0.216 0.802 ----- -0.423 RESID 16 (K): -1.434 -0.213 -0.210 0.179 0.289 -0.274 RESID 17 (C): 1.349 0.082 -1.344 -2.854 15.342 0.776 RESID 18 (K): -4.899 0.063 ----- ----- -0.370 -0.166 RESID 19 (G): 0.915 ----- 0.671 -1.376 ----- 0.518 RESID 20 (P): ----- 0.051 0.200 -0.478 0.559 ----- RESID 21 (L): -2.459 0.003 ----- -0.382 0.710 -0.309 RESID 22 (K): -1.035 0.012 ----- 0.388 -0.078 0.273 RESID 23 (L): -3.571 0.214 ----- -0.700 0.067 -0.349 RESID 24 (V): -2.007 0.260 ----- -1.173 1.010 -0.564 RESID 25 (C): -0.207 -0.547 -0.082 ----- 10.215 0.081 RESID 26 (K): 0.692 0.126 -1.004 -0.157 ----- -0.246 DATA CS_STAT_INFO N RMS: 1.928 ppm Count: 23 Average Difference: 0.511 +/- 1.901 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 27 Average Difference: -0.101 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 15 Average Difference: -0.226 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 22 Average Difference: 0.205 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 4.592 ppm Count: 22 Average Difference: -1.863 +/- 4.295 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 23 Average Difference: 0.002 +/- 0.360 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.492 0.076 RESID 2 (L): HA 4.646 4.646 4.675 -0.029 RESID 2 (L): CA 53.404 53.404 53.410 -0.006 RESID 2 (L): CB 42.567 42.567 44.259 -1.692 RESID 2 (L): H 8.622 8.622 8.261 0.361 RESID 3 (P): HA 4.500 4.500 4.585 -0.085 RESID 3 (P): C 177.335 177.335 177.757 -0.422 RESID 3 (P): CA 62.864 62.864 62.353 0.511 RESID 3 (P): CB 32.406 32.406 32.763 -0.357 RESID 4 (R): N 124.305 124.305 121.756 2.549 RESID 4 (R): HA 3.994 3.994 3.903 0.091 RESID 4 (R): CA 59.115 59.115 60.055 -0.940 RESID 4 (R): CB 30.298 30.298 30.134 0.164 RESID 4 (R): H 8.721 8.721 8.826 -0.105 RESID 5 (K): N 117.116 117.116 116.089 1.027 RESID 5 (K): HA 4.048 4.048 4.138 -0.090 RESID 5 (K): C 178.657 178.657 177.491 1.166 RESID 5 (K): CA 59.163 59.163 58.599 0.564 RESID 5 (K): CB 32.635 32.635 31.862 0.773 RESID 5 (K): H 8.686 8.686 8.138 0.548 RESID 6 (I): N 119.465 119.465 117.575 1.890 RESID 6 (I): HA 4.007 4.007 4.147 -0.140 RESID 6 (I): C 180.162 180.162 177.900 2.262 RESID 6 (I): CA 62.758 62.758 62.784 -0.026 RESID 6 (I): CB 37.885 37.885 39.320 -1.435 RESID 6 (I): H 7.364 7.364 7.645 -0.281 RESID 7 (L): N 121.958 121.958 122.836 -0.878 RESID 7 (L): HA 4.038 4.038 4.021 0.017 RESID 7 (L): C 179.647 179.647 178.162 1.485 RESID 7 (L): CA 58.045 58.045 57.577 0.468 RESID 7 (L): CB 42.252 42.252 41.405 0.847 RESID 7 (L): H 8.080 8.080 8.527 -0.447 RESID 8 (C): N 115.638 115.638 118.492 -2.854 RESID 8 (C): HA 4.548 4.548 4.057 0.491 RESID 8 (C): CB 36.142 36.142 24.925 11.217 RESID 8 (C): H 8.730 8.730 8.035 0.695 RESID 9 (A): N 124.009 124.009 123.819 0.190 RESID 9 (A): HA 4.184 4.184 4.026 0.158 RESID 9 (A): C 180.836 180.836 179.000 1.836 RESID 9 (A): CA 55.477 55.477 55.629 -0.152 RESID 9 (A): CB 18.171 18.171 18.118 0.053 RESID 9 (A): H 7.736 7.736 8.060 -0.324 RESID 10 (I): N 119.305 119.305 119.096 0.209 RESID 10 (I): HA 3.739 3.739 3.816 -0.077 RESID 10 (I): C 177.596 177.596 178.131 -0.535 RESID 10 (I): CA 64.534 64.534 62.587 1.947 RESID 10 (I): CB 38.223 38.223 36.441 1.782 RESID 10 (I): H 8.101 8.101 7.326 0.775 RESID 11 (A): N 121.508 121.508 122.842 -1.334 RESID 11 (A): HA 3.942 3.942 3.949 -0.007 RESID 11 (A): C 179.663 179.663 179.610 0.053 RESID 11 (A): CA 55.290 55.290 55.584 -0.294 RESID 11 (A): CB 18.434 18.434 18.220 0.214 RESID 11 (A): H 7.999 7.999 8.581 -0.582 RESID 12 (K): N 115.687 115.687 118.227 -2.540 RESID 12 (K): HA 4.059 4.059 4.096 -0.037 RESID 12 (K): CA 59.187 59.187 59.178 0.009 RESID 12 (K): CB 32.600 32.600 32.279 0.321 RESID 12 (K): H 8.058 8.058 7.806 0.252 RESID 13 (K): N 120.587 120.587 121.146 -0.559 RESID 13 (K): HA 4.143 4.143 4.062 0.081 RESID 13 (K): C 178.141 178.141 178.343 -0.202 RESID 13 (K): CA 58.685 58.685 58.962 -0.277 RESID 13 (K): CB 32.600 32.600 32.511 0.089 RESID 13 (K): H 7.826 7.826 7.540 0.286 RESID 14 (K): N 116.430 116.430 115.723 0.707 RESID 14 (K): HA 4.288 4.288 4.373 -0.085 RESID 14 (K): CA 56.651 56.651 55.365 1.286 RESID 14 (K): CB 32.979 32.979 32.818 0.161 RESID 14 (K): H 8.025 8.025 8.164 -0.139 RESID 15 (G): N 108.661 108.661 107.513 1.148 RESID 15 (G): C 174.966 174.966 175.062 -0.096 RESID 15 (G): CA 46.409 46.409 45.750 0.659 RESID 15 (G): H 7.885 7.885 7.581 0.304 RESID 16 (K): N 117.160 117.160 119.711 -2.551 RESID 16 (K): HA 4.407 4.407 4.473 -0.066 RESID 16 (K): C 175.840 175.840 176.457 -0.617 RESID 16 (K): CA 54.744 54.744 55.593 -0.849 RESID 16 (K): CB 32.897 32.897 33.666 -0.769 RESID 16 (K): H 8.299 8.299 8.289 0.010 RESID 17 (C): N 123.378 123.378 122.516 0.862 RESID 17 (C): HA 4.331 4.331 4.238 0.093 RESID 17 (C): C 172.022 172.022 173.741 -1.719 RESID 17 (C): CA 56.795 56.795 60.669 -3.874 RESID 17 (C): CB 39.930 39.930 25.093 14.837 RESID 17 (C): H 8.691 8.691 7.684 1.006 RESID 18 (K): N 121.370 121.370 126.588 -5.218 RESID 18 (K): HA 4.538 4.538 4.460 0.078 RESID 18 (K): CB 35.840 35.840 36.281 -0.441 RESID 18 (K): H 7.708 7.708 8.108 -0.400 RESID 19 (G): N 111.141 111.141 110.399 0.742 RESID 19 (G): C 174.356 174.356 173.494 0.862 RESID 19 (G): CA 45.353 45.353 47.423 -2.070 RESID 19 (G): H 9.036 9.036 8.652 0.384 RESID 20 (P): HA 4.371 4.371 4.429 -0.058 RESID 20 (P): C 178.505 178.505 176.858 1.647 RESID 20 (P): CA 64.938 64.938 64.897 0.041 RESID 20 (P): CB 32.256 32.256 31.694 0.562 RESID 21 (L): N 116.727 116.727 119.351 -2.624 RESID 21 (L): HA 4.154 4.154 4.591 -0.437 RESID 21 (L): CA 56.895 56.895 55.267 1.628 RESID 21 (L): CB 41.972 41.972 42.566 -0.594 RESID 21 (L): H 7.625 7.625 8.398 -0.773 RESID 22 (K): N 118.668 118.668 121.448 -2.780 RESID 22 (K): HA 4.063 4.063 4.045 0.018 RESID 22 (K): CA 59.719 59.719 59.631 0.088 RESID 22 (K): CB 32.167 32.167 32.371 -0.204 RESID 22 (K): H 7.583 7.583 7.640 -0.057 RESID 23 (L): N 116.195 116.195 119.388 -3.193 RESID 23 (L): HA 4.270 4.270 4.146 0.124 RESID 23 (L): CA 56.820 56.820 57.712 -0.892 RESID 23 (L): CB 41.944 41.944 42.136 -0.192 RESID 23 (L): H 7.330 7.330 8.183 -0.853 RESID 24 (V): N 115.225 115.225 118.136 -2.911 RESID 24 (V): HA 3.982 3.982 3.862 0.120 RESID 24 (V): CA 64.319 64.319 64.844 -0.524 RESID 24 (V): CB 33.258 33.258 32.896 0.362 RESID 24 (V): H 7.326 7.326 7.356 -0.030 RESID 25 (C): N 115.376 115.376 116.739 -1.363 RESID 25 (C): HA 4.061 4.061 4.650 -0.589 RESID 25 (C): C 174.297 174.297 174.526 -0.229 RESID 25 (C): CB 38.233 38.233 28.237 9.996 RESID 25 (C): H 8.258 8.258 8.163 0.095 RESID 26 (K): N 119.613 119.613 121.027 -1.414 RESID 26 (K): HA 4.173 4.173 4.089 0.084 RESID 26 (K): C 175.125 175.125 175.967 -0.842 RESID 26 (K): CA 56.792 56.792 56.913 -0.121 RESID 26 (K): H 7.978 7.978 8.102 -0.124 N HA C CA CB H RESID 3 (P): ----- -0.085 -0.422 0.511 -0.357 ----- RESID 4 (R): 2.549 0.091 ----- -0.940 0.164 -0.105 RESID 5 (K): 1.027 -0.090 1.166 0.564 0.773 0.548 RESID 6 (I): 1.890 -0.140 2.262 -0.026 -1.435 -0.281 RESID 7 (L): -0.878 0.017 1.485 0.468 0.847 -0.447 RESID 8 (C): -2.854 0.491 ----- ----- 11.217 0.695 RESID 9 (A): 0.190 0.158 1.836 -0.152 0.053 -0.324 RESID 10 (I): 0.209 -0.077 -0.535 1.947 1.782 0.775 RESID 11 (A): -1.334 -0.007 0.053 -0.294 0.214 -0.582 RESID 12 (K): -2.540 -0.037 ----- 0.009 0.321 0.252 RESID 13 (K): -0.559 0.081 -0.202 -0.277 0.089 0.286 RESID 14 (K): 0.707 -0.085 ----- 1.286 0.161 -0.139 RESID 15 (G): 1.148 ----- -0.096 0.659 ----- 0.304 RESID 16 (K): -2.551 -0.066 -0.617 -0.849 -0.769 0.010 RESID 17 (C): 0.862 0.093 -1.719 -3.874 14.837 1.006 RESID 18 (K): -5.218 0.078 ----- ----- -0.441 -0.400 RESID 19 (G): 0.742 ----- 0.862 -2.070 ----- 0.384 RESID 20 (P): ----- -0.058 1.647 0.041 0.562 ----- RESID 21 (L): -2.624 -0.437 ----- 1.628 -0.594 -0.773 RESID 22 (K): -2.780 0.018 ----- 0.088 -0.204 -0.057 RESID 23 (L): -3.193 0.124 ----- -0.892 -0.192 -0.853 RESID 24 (V): -2.911 0.120 ----- -0.524 0.362 -0.030 RESID 25 (C): -1.363 -0.589 -0.229 ----- 9.996 0.095 RESID 26 (K): -1.414 0.084 -0.842 -0.121 ----- -0.124 DATA CS_STAT_INFO N RMS: 2.113 ppm Count: 23 Average Difference: 0.905 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 27 Average Difference: -0.050 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.158 ppm Count: 15 Average Difference: -0.310 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 22 Average Difference: 0.128 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 4.559 ppm Count: 22 Average Difference: -1.622 +/- 4.361 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 23 Average Difference: -0.026 +/- 0.484 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.240 0.328 RESID 2 (L): HA 4.646 4.646 4.601 0.045 RESID 2 (L): CA 53.404 53.404 53.381 0.023 RESID 2 (L): CB 42.567 42.567 44.336 -1.769 RESID 2 (L): H 8.622 8.622 8.213 0.409 RESID 3 (P): HA 4.500 4.500 4.470 0.030 RESID 3 (P): C 177.335 177.335 177.457 -0.122 RESID 3 (P): CA 62.864 62.864 62.459 0.405 RESID 3 (P): CB 32.406 32.406 32.536 -0.130 RESID 4 (R): N 124.305 124.305 124.588 -0.283 RESID 4 (R): HA 3.994 3.994 3.974 0.020 RESID 4 (R): CA 59.115 59.115 59.717 -0.602 RESID 4 (R): CB 30.298 30.298 29.667 0.631 RESID 4 (R): H 8.721 8.721 8.791 -0.070 RESID 5 (K): N 117.116 117.116 116.537 0.579 RESID 5 (K): HA 4.048 4.048 4.141 -0.093 RESID 5 (K): C 178.657 178.657 177.748 0.909 RESID 5 (K): CA 59.163 59.163 58.788 0.375 RESID 5 (K): CB 32.635 32.635 31.507 1.128 RESID 5 (K): H 8.686 8.686 8.450 0.236 RESID 6 (I): N 119.465 119.465 118.925 0.540 RESID 6 (I): HA 4.007 4.007 4.000 0.007 RESID 6 (I): C 180.162 180.162 178.244 1.918 RESID 6 (I): CA 62.758 62.758 63.536 -0.778 RESID 6 (I): CB 37.885 37.885 38.725 -0.840 RESID 6 (I): H 7.364 7.364 7.474 -0.110 RESID 7 (L): N 121.958 121.958 123.010 -1.052 RESID 7 (L): HA 4.038 4.038 3.969 0.069 RESID 7 (L): C 179.647 179.647 178.573 1.074 RESID 7 (L): CA 58.045 58.045 58.144 -0.099 RESID 7 (L): CB 42.252 42.252 41.187 1.065 RESID 7 (L): H 8.080 8.080 8.504 -0.424 RESID 8 (C): N 115.638 115.638 116.261 -0.623 RESID 8 (C): HA 4.548 4.548 4.153 0.395 RESID 8 (C): CB 36.142 36.142 25.367 10.775 RESID 8 (C): H 8.730 8.730 8.590 0.140 RESID 9 (A): N 124.009 124.009 123.321 0.688 RESID 9 (A): HA 4.184 4.184 4.278 -0.094 RESID 9 (A): C 180.836 180.836 178.029 2.807 RESID 9 (A): CA 55.477 55.477 54.675 0.803 RESID 9 (A): CB 18.171 18.171 18.226 -0.055 RESID 9 (A): H 7.736 7.736 7.757 -0.021 RESID 10 (I): N 119.305 119.305 116.977 2.328 RESID 10 (I): HA 3.739 3.739 4.063 -0.324 RESID 10 (I): C 177.596 177.596 177.802 -0.206 RESID 10 (I): CA 64.534 64.534 61.434 3.100 RESID 10 (I): CB 38.223 38.223 37.373 0.850 RESID 10 (I): H 8.101 8.101 7.374 0.727 RESID 11 (A): N 121.508 121.508 123.375 -1.867 RESID 11 (A): HA 3.942 3.942 3.959 -0.017 RESID 11 (A): C 179.663 179.663 179.693 -0.030 RESID 11 (A): CA 55.290 55.290 55.793 -0.503 RESID 11 (A): CB 18.434 18.434 18.382 0.052 RESID 11 (A): H 7.999 7.999 8.583 -0.584 RESID 12 (K): N 115.687 115.687 116.199 -0.512 RESID 12 (K): HA 4.059 4.059 4.143 -0.084 RESID 12 (K): CA 59.187 59.187 58.556 0.631 RESID 12 (K): CB 32.600 32.600 32.366 0.234 RESID 12 (K): H 8.058 8.058 7.981 0.077 RESID 13 (K): N 120.587 120.587 119.635 0.952 RESID 13 (K): HA 4.143 4.143 4.168 -0.025 RESID 13 (K): C 178.141 178.141 178.175 -0.034 RESID 13 (K): CA 58.685 58.685 58.664 0.021 RESID 13 (K): CB 32.600 32.600 32.601 -0.001 RESID 13 (K): H 7.826 7.826 7.938 -0.112 RESID 14 (K): N 116.430 116.430 116.411 0.019 RESID 14 (K): HA 4.288 4.288 4.326 -0.038 RESID 14 (K): CA 56.651 56.651 55.821 0.830 RESID 14 (K): CB 32.979 32.979 33.056 -0.077 RESID 14 (K): H 8.025 8.025 8.079 -0.054 RESID 15 (G): N 108.661 108.661 107.737 0.924 RESID 15 (G): C 174.966 174.966 174.715 0.251 RESID 15 (G): CA 46.409 46.409 45.378 1.031 RESID 15 (G): H 7.885 7.885 8.087 -0.202 RESID 16 (K): N 117.160 117.160 121.167 -4.007 RESID 16 (K): HA 4.407 4.407 4.543 -0.136 RESID 16 (K): C 175.840 175.840 175.248 0.592 RESID 16 (K): CA 54.744 54.744 55.438 -0.694 RESID 16 (K): CB 32.897 32.897 32.061 0.836 RESID 16 (K): H 8.299 8.299 8.201 0.098 RESID 17 (C): N 123.378 123.378 120.301 3.077 RESID 17 (C): HA 4.331 4.331 4.539 -0.208 RESID 17 (C): C 172.022 172.022 173.121 -1.099 RESID 17 (C): CA 56.795 56.795 58.663 -1.868 RESID 17 (C): CB 39.930 39.930 27.555 12.376 RESID 17 (C): H 8.691 8.691 7.713 0.978 RESID 18 (K): N 121.370 121.370 125.960 -4.590 RESID 18 (K): HA 4.538 4.538 4.495 0.043 RESID 18 (K): CB 35.840 35.840 35.706 0.134 RESID 18 (K): H 7.708 7.708 8.378 -0.670 RESID 19 (G): N 111.141 111.141 110.452 0.689 RESID 19 (G): C 174.356 174.356 173.708 0.648 RESID 19 (G): CA 45.353 45.353 47.520 -2.167 RESID 19 (G): H 9.036 9.036 8.622 0.414 RESID 20 (P): HA 4.371 4.371 4.441 -0.070 RESID 20 (P): C 178.505 178.505 177.422 1.083 RESID 20 (P): CA 64.938 64.938 64.587 0.351 RESID 20 (P): CB 32.256 32.256 31.554 0.702 RESID 21 (L): N 116.727 116.727 120.471 -3.744 RESID 21 (L): HA 4.154 4.154 4.540 -0.386 RESID 21 (L): CA 56.895 56.895 56.694 0.201 RESID 21 (L): CB 41.972 41.972 42.591 -0.619 RESID 21 (L): H 7.625 7.625 8.621 -0.996 RESID 22 (K): N 118.668 118.668 121.541 -2.873 RESID 22 (K): HA 4.063 4.063 4.027 0.036 RESID 22 (K): CA 59.719 59.719 58.869 0.850 RESID 22 (K): CB 32.167 32.167 31.867 0.300 RESID 22 (K): H 7.583 7.583 7.707 -0.124 RESID 23 (L): N 116.195 116.195 117.652 -1.457 RESID 23 (L): HA 4.270 4.270 4.268 0.002 RESID 23 (L): CA 56.820 56.820 57.151 -0.331 RESID 23 (L): CB 41.944 41.944 42.262 -0.318 RESID 23 (L): H 7.330 7.330 7.949 -0.619 RESID 24 (V): N 115.225 115.225 117.565 -2.340 RESID 24 (V): HA 3.982 3.982 3.975 0.007 RESID 24 (V): CA 64.319 64.319 64.638 -0.319 RESID 24 (V): CB 33.258 33.258 33.813 -0.555 RESID 24 (V): H 7.326 7.326 7.852 -0.526 RESID 25 (C): N 115.376 115.376 117.258 -1.882 RESID 25 (C): HA 4.061 4.061 4.712 -0.651 RESID 25 (C): C 174.297 174.297 173.896 0.401 RESID 25 (C): CB 38.233 38.233 27.969 10.264 RESID 25 (C): H 8.258 8.258 8.345 -0.087 RESID 26 (K): N 119.613 119.613 120.897 -1.284 RESID 26 (K): HA 4.173 4.173 4.072 0.101 RESID 26 (K): C 175.125 175.125 175.103 0.022 RESID 26 (K): CA 56.792 56.792 56.790 0.002 RESID 26 (K): H 7.978 7.978 8.044 -0.066 N HA C CA CB H RESID 3 (P): ----- 0.030 -0.122 0.405 -0.130 ----- RESID 4 (R): -0.283 0.020 ----- -0.602 0.631 -0.070 RESID 5 (K): 0.579 -0.093 0.909 0.375 1.128 0.236 RESID 6 (I): 0.540 0.007 1.918 -0.778 -0.840 -0.110 RESID 7 (L): -1.052 0.069 1.074 -0.099 1.065 -0.424 RESID 8 (C): -0.623 0.395 ----- ----- 10.775 0.140 RESID 9 (A): 0.688 -0.094 2.807 0.803 -0.055 -0.021 RESID 10 (I): 2.328 -0.324 -0.206 3.100 0.850 0.727 RESID 11 (A): -1.867 -0.017 -0.030 -0.503 0.052 -0.584 RESID 12 (K): -0.512 -0.084 ----- 0.631 0.234 0.077 RESID 13 (K): 0.952 -0.025 -0.034 0.021 -0.001 -0.112 RESID 14 (K): 0.019 -0.038 ----- 0.830 -0.077 -0.054 RESID 15 (G): 0.924 ----- 0.251 1.031 ----- -0.202 RESID 16 (K): -4.007 -0.136 0.592 -0.694 0.836 0.098 RESID 17 (C): 3.077 -0.208 -1.099 -1.868 12.376 0.978 RESID 18 (K): -4.590 0.043 ----- ----- 0.134 -0.670 RESID 19 (G): 0.689 ----- 0.648 -2.167 ----- 0.414 RESID 20 (P): ----- -0.070 1.083 0.351 0.702 ----- RESID 21 (L): -3.744 -0.386 ----- 0.201 -0.619 -0.996 RESID 22 (K): -2.873 0.036 ----- 0.850 0.300 -0.124 RESID 23 (L): -1.457 0.002 ----- -0.331 -0.318 -0.619 RESID 24 (V): -2.340 0.007 ----- -0.319 -0.555 -0.526 RESID 25 (C): -1.882 -0.651 0.401 ----- 10.264 -0.087 RESID 26 (K): -1.284 0.101 0.022 0.002 ----- -0.066 DATA CS_STAT_INFO N RMS: 2.041 ppm Count: 23 Average Difference: 0.713 +/- 1.956 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 27 Average Difference: -0.014 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 15 Average Difference: -0.548 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 22 Average Difference: -0.057 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 4.179 ppm Count: 22 Average Difference: -1.590 +/- 3.955 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 23 Average Difference: 0.069 +/- 0.454 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.755 -1.187 RESID 2 (L): HA 4.646 4.646 4.533 0.113 RESID 2 (L): CA 53.404 53.404 53.620 -0.216 RESID 2 (L): CB 42.567 42.567 42.536 0.031 RESID 2 (L): H 8.622 8.622 8.236 0.386 RESID 3 (P): HA 4.500 4.500 4.595 -0.095 RESID 3 (P): C 177.335 177.335 177.360 -0.025 RESID 3 (P): CA 62.864 62.864 62.106 0.758 RESID 3 (P): CB 32.406 32.406 33.008 -0.602 RESID 4 (R): N 124.305 124.305 122.164 2.141 RESID 4 (R): HA 3.994 3.994 3.928 0.066 RESID 4 (R): CA 59.115 59.115 60.462 -1.347 RESID 4 (R): CB 30.298 30.298 29.997 0.301 RESID 4 (R): H 8.721 8.721 8.877 -0.156 RESID 5 (K): N 117.116 117.116 118.197 -1.081 RESID 5 (K): HA 4.048 4.048 4.062 -0.014 RESID 5 (K): C 178.657 178.657 178.629 0.028 RESID 5 (K): CA 59.163 59.163 59.110 0.053 RESID 5 (K): CB 32.635 32.635 31.948 0.687 RESID 5 (K): H 8.686 8.686 8.248 0.438 RESID 6 (I): N 119.465 119.465 118.392 1.073 RESID 6 (I): HA 4.007 4.007 3.997 0.010 RESID 6 (I): C 180.162 180.162 178.070 2.092 RESID 6 (I): CA 62.758 62.758 62.943 -0.185 RESID 6 (I): CB 37.885 37.885 38.437 -0.552 RESID 6 (I): H 7.364 7.364 7.548 -0.184 RESID 7 (L): N 121.958 121.958 122.199 -0.241 RESID 7 (L): HA 4.038 4.038 4.024 0.014 RESID 7 (L): C 179.647 179.647 178.278 1.369 RESID 7 (L): CA 58.045 58.045 57.459 0.585 RESID 7 (L): CB 42.252 42.252 41.452 0.800 RESID 7 (L): H 8.080 8.080 8.527 -0.447 RESID 8 (C): N 115.638 115.638 119.000 -3.362 RESID 8 (C): HA 4.548 4.548 4.024 0.524 RESID 8 (C): CB 36.142 36.142 25.349 10.793 RESID 8 (C): H 8.730 8.730 8.174 0.556 RESID 9 (A): N 124.009 124.009 121.156 2.853 RESID 9 (A): HA 4.184 4.184 4.130 0.054 RESID 9 (A): C 180.836 180.836 178.271 2.565 RESID 9 (A): CA 55.477 55.477 54.461 1.016 RESID 9 (A): CB 18.171 18.171 18.284 -0.113 RESID 9 (A): H 7.736 7.736 7.836 -0.100 RESID 10 (I): N 119.305 119.305 117.260 2.045 RESID 10 (I): HA 3.739 3.739 4.115 -0.376 RESID 10 (I): C 177.596 177.596 177.485 0.111 RESID 10 (I): CA 64.534 64.534 62.757 1.777 RESID 10 (I): CB 38.223 38.223 38.786 -0.563 RESID 10 (I): H 8.101 8.101 7.500 0.601 RESID 11 (A): N 121.508 121.508 124.308 -2.800 RESID 11 (A): HA 3.942 3.942 4.141 -0.199 RESID 11 (A): C 179.663 179.663 178.853 0.810 RESID 11 (A): CA 55.290 55.290 55.582 -0.292 RESID 11 (A): CB 18.434 18.434 18.752 -0.318 RESID 11 (A): H 7.999 7.999 8.696 -0.697 RESID 12 (K): N 115.687 115.687 116.395 -0.708 RESID 12 (K): HA 4.059 4.059 4.173 -0.114 RESID 12 (K): CA 59.187 59.187 58.108 1.079 RESID 12 (K): CB 32.600 32.600 32.180 0.420 RESID 12 (K): H 8.058 8.058 7.545 0.513 RESID 13 (K): N 120.587 120.587 120.263 0.324 RESID 13 (K): HA 4.143 4.143 4.142 0.001 RESID 13 (K): C 178.141 178.141 178.153 -0.012 RESID 13 (K): CA 58.685 58.685 58.748 -0.063 RESID 13 (K): CB 32.600 32.600 32.556 0.044 RESID 13 (K): H 7.826 7.826 8.014 -0.188 RESID 14 (K): N 116.430 116.430 115.906 0.524 RESID 14 (K): HA 4.288 4.288 4.343 -0.055 RESID 14 (K): CA 56.651 56.651 55.614 1.037 RESID 14 (K): CB 32.979 32.979 33.002 -0.023 RESID 14 (K): H 8.025 8.025 8.096 -0.071 RESID 15 (G): N 108.661 108.661 107.454 1.207 RESID 15 (G): C 174.966 174.966 174.490 0.476 RESID 15 (G): CA 46.409 46.409 45.448 0.961 RESID 15 (G): H 7.885 7.885 7.797 0.088 RESID 16 (K): N 117.160 117.160 121.400 -4.240 RESID 16 (K): HA 4.407 4.407 4.682 -0.275 RESID 16 (K): C 175.840 175.840 174.634 1.206 RESID 16 (K): CA 54.744 54.744 54.846 -0.102 RESID 16 (K): CB 32.897 32.897 32.244 0.653 RESID 16 (K): H 8.299 8.299 8.192 0.107 RESID 17 (C): N 123.378 123.378 121.279 2.099 RESID 17 (C): HA 4.331 4.331 4.675 -0.344 RESID 17 (C): C 172.022 172.022 172.845 -0.823 RESID 17 (C): CA 56.795 56.795 58.729 -1.934 RESID 17 (C): CB 39.930 39.930 28.235 11.694 RESID 17 (C): H 8.691 8.691 8.304 0.387 RESID 18 (K): N 121.370 121.370 125.370 -4.000 RESID 18 (K): HA 4.538 4.538 4.446 0.092 RESID 18 (K): CB 35.840 35.840 34.571 1.269 RESID 18 (K): H 7.708 7.708 8.115 -0.407 RESID 19 (G): N 111.141 111.141 109.404 1.737 RESID 19 (G): C 174.356 174.356 173.772 0.584 RESID 19 (G): CA 45.353 45.353 46.455 -1.102 RESID 19 (G): H 9.036 9.036 8.600 0.436 RESID 20 (P): HA 4.371 4.371 4.325 0.046 RESID 20 (P): C 178.505 178.505 178.307 0.198 RESID 20 (P): CA 64.938 64.938 65.395 -0.457 RESID 20 (P): CB 32.256 32.256 31.697 0.559 RESID 21 (L): N 116.727 116.727 119.758 -3.031 RESID 21 (L): HA 4.154 4.154 4.108 0.046 RESID 21 (L): CA 56.895 56.895 57.295 -0.400 RESID 21 (L): CB 41.972 41.972 41.228 0.744 RESID 21 (L): H 7.625 7.625 7.951 -0.326 RESID 22 (K): N 118.668 118.668 119.677 -1.009 RESID 22 (K): HA 4.063 4.063 4.042 0.022 RESID 22 (K): CA 59.719 59.719 59.367 0.352 RESID 22 (K): CB 32.167 32.167 32.308 -0.141 RESID 22 (K): H 7.583 7.583 7.485 0.098 RESID 23 (L): N 116.195 116.195 120.404 -4.209 RESID 23 (L): HA 4.270 4.270 4.077 0.193 RESID 23 (L): CA 56.820 56.820 57.917 -1.097 RESID 23 (L): CB 41.944 41.944 41.572 0.372 RESID 23 (L): H 7.330 7.330 7.722 -0.392 RESID 24 (V): N 115.225 115.225 118.967 -3.742 RESID 24 (V): HA 3.982 3.982 3.711 0.271 RESID 24 (V): CA 64.319 64.319 65.465 -1.146 RESID 24 (V): CB 33.258 33.258 32.460 0.798 RESID 24 (V): H 7.326 7.326 8.356 -1.030 RESID 25 (C): N 115.376 115.376 117.409 -2.033 RESID 25 (C): HA 4.061 4.061 4.592 -0.531 RESID 25 (C): C 174.297 174.297 174.286 0.011 RESID 25 (C): CB 38.233 38.233 28.094 10.139 RESID 25 (C): H 8.258 8.258 8.404 -0.146 RESID 26 (K): N 119.613 119.613 120.831 -1.218 RESID 26 (K): HA 4.173 4.173 4.022 0.151 RESID 26 (K): C 175.125 175.125 175.318 -0.193 RESID 26 (K): CA 56.792 56.792 57.072 -0.279 RESID 26 (K): H 7.978 7.978 8.019 -0.041 N HA C CA CB H RESID 3 (P): ----- -0.095 -0.025 0.758 -0.602 ----- RESID 4 (R): 2.141 0.066 ----- -1.347 0.301 -0.156 RESID 5 (K): -1.081 -0.014 0.028 0.053 0.687 0.438 RESID 6 (I): 1.073 0.010 2.092 -0.185 -0.552 -0.184 RESID 7 (L): -0.241 0.014 1.369 0.585 0.800 -0.447 RESID 8 (C): -3.362 0.524 ----- ----- 10.793 0.556 RESID 9 (A): 2.853 0.054 2.565 1.016 -0.113 -0.100 RESID 10 (I): 2.045 -0.376 0.111 1.777 -0.563 0.601 RESID 11 (A): -2.800 -0.199 0.810 -0.292 -0.318 -0.697 RESID 12 (K): -0.708 -0.114 ----- 1.079 0.420 0.513 RESID 13 (K): 0.324 0.001 -0.012 -0.063 0.044 -0.188 RESID 14 (K): 0.524 -0.055 ----- 1.037 -0.023 -0.071 RESID 15 (G): 1.207 ----- 0.476 0.961 ----- 0.088 RESID 16 (K): -4.240 -0.275 1.206 -0.102 0.653 0.107 RESID 17 (C): 2.099 -0.344 -0.823 -1.934 11.694 0.387 RESID 18 (K): -4.000 0.092 ----- ----- 1.269 -0.407 RESID 19 (G): 1.737 ----- 0.584 -1.102 ----- 0.436 RESID 20 (P): ----- 0.046 0.198 -0.457 0.559 ----- RESID 21 (L): -3.031 0.046 ----- -0.400 0.744 -0.326 RESID 22 (K): -1.009 0.022 ----- 0.352 -0.141 0.098 RESID 23 (L): -4.209 0.193 ----- -1.097 0.372 -0.392 RESID 24 (V): -3.742 0.271 ----- -1.146 0.798 -1.030 RESID 25 (C): -2.033 -0.531 0.011 ----- 10.139 -0.146 RESID 26 (K): -1.218 0.151 -0.193 -0.279 ----- -0.041 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 23 Average Difference: 0.820 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 27 Average Difference: -0.050 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 15 Average Difference: -0.560 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 22 Average Difference: 0.046 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 4.058 ppm Count: 22 Average Difference: -1.681 +/- 3.780 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 23 Average Difference: 0.025 +/- 0.423 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.386 0.182 RESID 2 (L): HA 4.646 4.646 4.473 0.173 RESID 2 (L): CA 53.404 53.404 53.515 -0.111 RESID 2 (L): CB 42.567 42.567 42.312 0.255 RESID 2 (L): H 8.622 8.622 8.206 0.416 RESID 3 (P): HA 4.500 4.500 4.430 0.070 RESID 3 (P): C 177.335 177.335 176.941 0.394 RESID 3 (P): CA 62.864 62.864 62.478 0.386 RESID 3 (P): CB 32.406 32.406 32.615 -0.209 RESID 4 (R): N 124.305 124.305 125.671 -1.366 RESID 4 (R): HA 3.994 3.994 3.916 0.078 RESID 4 (R): CA 59.115 59.115 59.307 -0.192 RESID 4 (R): CB 30.298 30.298 29.757 0.541 RESID 4 (R): H 8.721 8.721 8.767 -0.046 RESID 5 (K): N 117.116 117.116 118.779 -1.663 RESID 5 (K): HA 4.048 4.048 4.091 -0.043 RESID 5 (K): C 178.657 178.657 178.195 0.462 RESID 5 (K): CA 59.163 59.163 59.307 -0.145 RESID 5 (K): CB 32.635 32.635 32.186 0.449 RESID 5 (K): H 8.686 8.686 8.227 0.459 RESID 6 (I): N 119.465 119.465 118.198 1.267 RESID 6 (I): HA 4.007 4.007 3.969 0.038 RESID 6 (I): C 180.162 180.162 177.743 2.419 RESID 6 (I): CA 62.758 62.758 63.639 -0.881 RESID 6 (I): CB 37.885 37.885 38.850 -0.965 RESID 6 (I): H 7.364 7.364 7.588 -0.224 RESID 7 (L): N 121.958 121.958 121.630 0.328 RESID 7 (L): HA 4.038 4.038 3.989 0.049 RESID 7 (L): C 179.647 179.647 178.373 1.274 RESID 7 (L): CA 58.045 58.045 57.861 0.184 RESID 7 (L): CB 42.252 42.252 41.565 0.687 RESID 7 (L): H 8.080 8.080 8.468 -0.388 RESID 8 (C): N 115.638 115.638 118.127 -2.489 RESID 8 (C): HA 4.548 4.548 4.001 0.547 RESID 8 (C): CB 36.142 36.142 25.312 10.830 RESID 8 (C): H 8.730 8.730 8.012 0.718 RESID 9 (A): N 124.009 124.009 122.910 1.099 RESID 9 (A): HA 4.184 4.184 4.004 0.180 RESID 9 (A): C 180.836 180.836 179.502 1.334 RESID 9 (A): CA 55.477 55.477 55.303 0.174 RESID 9 (A): CB 18.171 18.171 18.266 -0.095 RESID 9 (A): H 7.736 7.736 7.655 0.081 RESID 10 (I): N 119.305 119.305 118.189 1.116 RESID 10 (I): HA 3.739 3.739 3.785 -0.046 RESID 10 (I): C 177.596 177.596 177.951 -0.355 RESID 10 (I): CA 64.534 64.534 62.470 2.064 RESID 10 (I): CB 38.223 38.223 36.350 1.873 RESID 10 (I): H 8.101 8.101 7.429 0.672 RESID 11 (A): N 121.508 121.508 123.169 -1.661 RESID 11 (A): HA 3.942 3.942 3.968 -0.026 RESID 11 (A): C 179.663 179.663 179.902 -0.239 RESID 11 (A): CA 55.290 55.290 55.541 -0.251 RESID 11 (A): CB 18.434 18.434 18.321 0.113 RESID 11 (A): H 7.999 7.999 8.315 -0.316 RESID 12 (K): N 115.687 115.687 118.390 -2.703 RESID 12 (K): HA 4.059 4.059 4.045 0.014 RESID 12 (K): CA 59.187 59.187 58.774 0.413 RESID 12 (K): CB 32.600 32.600 32.067 0.533 RESID 12 (K): H 8.058 8.058 8.366 -0.308 RESID 13 (K): N 120.587 120.587 120.601 -0.014 RESID 13 (K): HA 4.143 4.143 4.134 0.009 RESID 13 (K): C 178.141 178.141 178.611 -0.470 RESID 13 (K): CA 58.685 58.685 58.749 -0.064 RESID 13 (K): CB 32.600 32.600 32.488 0.112 RESID 13 (K): H 7.826 7.826 7.526 0.300 RESID 14 (K): N 116.430 116.430 115.975 0.455 RESID 14 (K): HA 4.288 4.288 4.384 -0.096 RESID 14 (K): CA 56.651 56.651 55.416 1.235 RESID 14 (K): CB 32.979 32.979 33.100 -0.121 RESID 14 (K): H 8.025 8.025 8.100 -0.075 RESID 15 (G): N 108.661 108.661 107.085 1.576 RESID 15 (G): C 174.966 174.966 174.996 -0.030 RESID 15 (G): CA 46.409 46.409 45.737 0.672 RESID 15 (G): H 7.885 7.885 7.690 0.195 RESID 16 (K): N 117.160 117.160 119.078 -1.918 RESID 16 (K): HA 4.407 4.407 4.428 -0.021 RESID 16 (K): C 175.840 175.840 176.317 -0.477 RESID 16 (K): CA 54.744 54.744 55.538 -0.794 RESID 16 (K): CB 32.897 32.897 33.465 -0.569 RESID 16 (K): H 8.299 8.299 8.043 0.256 RESID 17 (C): N 123.378 123.378 121.651 1.727 RESID 17 (C): HA 4.331 4.331 4.327 0.004 RESID 17 (C): C 172.022 172.022 173.815 -1.793 RESID 17 (C): CA 56.795 56.795 60.138 -3.343 RESID 17 (C): CB 39.930 39.930 26.071 13.859 RESID 17 (C): H 8.691 8.691 7.754 0.937 RESID 18 (K): N 121.370 121.370 126.369 -4.999 RESID 18 (K): HA 4.538 4.538 4.425 0.113 RESID 18 (K): CB 35.840 35.840 36.267 -0.426 RESID 18 (K): H 7.708 7.708 8.238 -0.530 RESID 19 (G): N 111.141 111.141 110.827 0.314 RESID 19 (G): C 174.356 174.356 173.729 0.627 RESID 19 (G): CA 45.353 45.353 46.769 -1.416 RESID 19 (G): H 9.036 9.036 8.593 0.443 RESID 20 (P): HA 4.371 4.371 4.315 0.056 RESID 20 (P): C 178.505 178.505 178.350 0.155 RESID 20 (P): CA 64.938 64.938 65.243 -0.305 RESID 20 (P): CB 32.256 32.256 31.741 0.516 RESID 21 (L): N 116.727 116.727 119.750 -3.023 RESID 21 (L): HA 4.154 4.154 4.102 0.052 RESID 21 (L): CA 56.895 56.895 57.763 -0.868 RESID 21 (L): CB 41.972 41.972 41.764 0.208 RESID 21 (L): H 7.625 7.625 7.949 -0.324 RESID 22 (K): N 118.668 118.668 119.910 -1.242 RESID 22 (K): HA 4.063 4.063 4.063 0.000 RESID 22 (K): CA 59.719 59.719 59.244 0.475 RESID 22 (K): CB 32.167 32.167 32.287 -0.120 RESID 22 (K): H 7.583 7.583 7.532 0.051 RESID 23 (L): N 116.195 116.195 120.201 -4.006 RESID 23 (L): HA 4.270 4.270 4.143 0.127 RESID 23 (L): CA 56.820 56.820 57.633 -0.813 RESID 23 (L): CB 41.944 41.944 41.458 0.486 RESID 23 (L): H 7.330 7.330 7.679 -0.349 RESID 24 (V): N 115.225 115.225 118.835 -3.610 RESID 24 (V): HA 3.982 3.982 3.773 0.209 RESID 24 (V): CA 64.319 64.319 65.511 -1.192 RESID 24 (V): CB 33.258 33.258 32.565 0.693 RESID 24 (V): H 7.326 7.326 8.221 -0.895 RESID 25 (C): N 115.376 115.376 116.998 -1.622 RESID 25 (C): HA 4.061 4.061 4.688 -0.627 RESID 25 (C): C 174.297 174.297 173.983 0.314 RESID 25 (C): CB 38.233 38.233 27.161 11.072 RESID 25 (C): H 8.258 8.258 8.334 -0.076 RESID 26 (K): N 119.613 119.613 118.352 1.261 RESID 26 (K): HA 4.173 4.173 3.984 0.189 RESID 26 (K): C 175.125 175.125 175.274 -0.149 RESID 26 (K): CA 56.792 56.792 57.127 -0.335 RESID 26 (K): H 7.978 7.978 7.968 0.010 N HA C CA CB H RESID 3 (P): ----- 0.070 0.394 0.386 -0.209 ----- RESID 4 (R): -1.366 0.078 ----- -0.192 0.541 -0.046 RESID 5 (K): -1.663 -0.043 0.462 -0.145 0.449 0.459 RESID 6 (I): 1.267 0.038 2.419 -0.881 -0.965 -0.224 RESID 7 (L): 0.328 0.049 1.274 0.184 0.687 -0.388 RESID 8 (C): -2.489 0.547 ----- ----- 10.830 0.718 RESID 9 (A): 1.099 0.180 1.334 0.174 -0.095 0.081 RESID 10 (I): 1.116 -0.046 -0.355 2.064 1.873 0.672 RESID 11 (A): -1.661 -0.026 -0.239 -0.251 0.113 -0.316 RESID 12 (K): -2.703 0.014 ----- 0.413 0.533 -0.308 RESID 13 (K): -0.014 0.009 -0.470 -0.064 0.112 0.300 RESID 14 (K): 0.455 -0.096 ----- 1.235 -0.121 -0.075 RESID 15 (G): 1.576 ----- -0.030 0.672 ----- 0.195 RESID 16 (K): -1.918 -0.021 -0.477 -0.794 -0.569 0.256 RESID 17 (C): 1.727 0.004 -1.793 -3.343 13.859 0.937 RESID 18 (K): -4.999 0.113 ----- ----- -0.426 -0.530 RESID 19 (G): 0.314 ----- 0.627 -1.416 ----- 0.443 RESID 20 (P): ----- 0.056 0.155 -0.305 0.516 ----- RESID 21 (L): -3.023 0.052 ----- -0.868 0.208 -0.324 RESID 22 (K): -1.242 0.000 ----- 0.475 -0.120 0.051 RESID 23 (L): -4.006 0.127 ----- -0.813 0.486 -0.349 RESID 24 (V): -3.610 0.209 ----- -1.192 0.693 -0.895 RESID 25 (C): -1.622 -0.627 0.314 ----- 11.072 -0.076 RESID 26 (K): 1.261 0.189 -0.149 -0.335 ----- 0.010 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 23 Average Difference: 0.913 +/- 1.958 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 27 Average Difference: -0.103 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 15 Average Difference: -0.231 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 22 Average Difference: 0.232 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 4.469 ppm Count: 22 Average Difference: -1.805 +/- 4.184 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 23 Average Difference: -0.044 +/- 0.442 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.502 0.066 RESID 2 (L): HA 4.646 4.646 4.442 0.204 RESID 2 (L): CA 53.404 53.404 53.529 -0.125 RESID 2 (L): CB 42.567 42.567 42.426 0.141 RESID 2 (L): H 8.622 8.622 8.233 0.389 RESID 3 (P): HA 4.500 4.500 4.482 0.018 RESID 3 (P): C 177.335 177.335 177.354 -0.019 RESID 3 (P): CA 62.864 62.864 62.522 0.342 RESID 3 (P): CB 32.406 32.406 32.658 -0.252 RESID 4 (R): N 124.305 124.305 123.751 0.554 RESID 4 (R): HA 3.994 3.994 3.902 0.092 RESID 4 (R): CA 59.115 59.115 60.454 -1.339 RESID 4 (R): CB 30.298 30.298 30.141 0.157 RESID 4 (R): H 8.721 8.721 8.778 -0.057 RESID 5 (K): N 117.116 117.116 118.683 -1.567 RESID 5 (K): HA 4.048 4.048 4.038 0.010 RESID 5 (K): C 178.657 178.657 178.971 -0.314 RESID 5 (K): CA 59.163 59.163 59.617 -0.454 RESID 5 (K): CB 32.635 32.635 32.080 0.555 RESID 5 (K): H 8.686 8.686 8.289 0.397 RESID 6 (I): N 119.465 119.465 119.615 -0.150 RESID 6 (I): HA 4.007 4.007 3.838 0.169 RESID 6 (I): C 180.162 180.162 177.999 2.163 RESID 6 (I): CA 62.758 62.758 63.922 -1.164 RESID 6 (I): CB 37.885 37.885 37.908 -0.023 RESID 6 (I): H 7.364 7.364 7.429 -0.065 RESID 7 (L): N 121.958 121.958 121.266 0.692 RESID 7 (L): HA 4.038 4.038 4.005 0.033 RESID 7 (L): C 179.647 179.647 178.575 1.072 RESID 7 (L): CA 58.045 58.045 57.712 0.333 RESID 7 (L): CB 42.252 42.252 41.457 0.795 RESID 7 (L): H 8.080 8.080 8.465 -0.385 RESID 8 (C): N 115.638 115.638 118.581 -2.943 RESID 8 (C): HA 4.548 4.548 4.017 0.531 RESID 8 (C): CB 36.142 36.142 25.303 10.839 RESID 8 (C): H 8.730 8.730 8.323 0.407 RESID 9 (A): N 124.009 124.009 123.502 0.507 RESID 9 (A): HA 4.184 4.184 4.007 0.177 RESID 9 (A): C 180.836 180.836 179.491 1.345 RESID 9 (A): CA 55.477 55.477 55.290 0.187 RESID 9 (A): CB 18.171 18.171 18.364 -0.193 RESID 9 (A): H 7.736 7.736 7.651 0.085 RESID 10 (I): N 119.305 119.305 118.976 0.329 RESID 10 (I): HA 3.739 3.739 3.668 0.071 RESID 10 (I): C 177.596 177.596 178.127 -0.531 RESID 10 (I): CA 64.534 64.534 63.203 1.331 RESID 10 (I): CB 38.223 38.223 36.395 1.827 RESID 10 (I): H 8.101 8.101 7.802 0.299 RESID 11 (A): N 121.508 121.508 122.346 -0.838 RESID 11 (A): HA 3.942 3.942 3.931 0.011 RESID 11 (A): C 179.663 179.663 179.641 0.022 RESID 11 (A): CA 55.290 55.290 55.615 -0.325 RESID 11 (A): CB 18.434 18.434 18.285 0.149 RESID 11 (A): H 7.999 7.999 8.469 -0.470 RESID 12 (K): N 115.687 115.687 116.793 -1.106 RESID 12 (K): HA 4.059 4.059 4.142 -0.083 RESID 12 (K): CA 59.187 59.187 58.579 0.608 RESID 12 (K): CB 32.600 32.600 32.551 0.049 RESID 12 (K): H 8.058 8.058 7.686 0.372 RESID 13 (K): N 120.587 120.587 119.351 1.236 RESID 13 (K): HA 4.143 4.143 4.149 -0.006 RESID 13 (K): C 178.141 178.141 178.409 -0.268 RESID 13 (K): CA 58.685 58.685 58.609 0.076 RESID 13 (K): CB 32.600 32.600 32.692 -0.092 RESID 13 (K): H 7.826 7.826 8.027 -0.201 RESID 14 (K): N 116.430 116.430 116.653 -0.223 RESID 14 (K): HA 4.288 4.288 4.333 -0.045 RESID 14 (K): CA 56.651 56.651 55.796 0.855 RESID 14 (K): CB 32.979 32.979 32.840 0.139 RESID 14 (K): H 8.025 8.025 8.059 -0.034 RESID 15 (G): N 108.661 108.661 107.212 1.449 RESID 15 (G): C 174.966 174.966 174.890 0.076 RESID 15 (G): CA 46.409 46.409 45.611 0.798 RESID 15 (G): H 7.885 7.885 7.643 0.242 RESID 16 (K): N 117.160 117.160 119.273 -2.113 RESID 16 (K): HA 4.407 4.407 4.467 -0.060 RESID 16 (K): C 175.840 175.840 175.795 0.045 RESID 16 (K): CA 54.744 54.744 55.417 -0.673 RESID 16 (K): CB 32.897 32.897 33.301 -0.404 RESID 16 (K): H 8.299 8.299 8.124 0.175 RESID 17 (C): N 123.378 123.378 120.511 2.867 RESID 17 (C): HA 4.331 4.331 4.393 -0.062 RESID 17 (C): C 172.022 172.022 173.334 -1.312 RESID 17 (C): CA 56.795 56.795 59.361 -2.567 RESID 17 (C): CB 39.930 39.930 25.601 14.329 RESID 17 (C): H 8.691 8.691 8.158 0.533 RESID 18 (K): N 121.370 121.370 125.894 -4.524 RESID 18 (K): HA 4.538 4.538 4.451 0.087 RESID 18 (K): CB 35.840 35.840 34.480 1.360 RESID 18 (K): H 7.708 7.708 8.216 -0.508 RESID 19 (G): N 111.141 111.141 108.764 2.377 RESID 19 (G): C 174.356 174.356 173.774 0.582 RESID 19 (G): CA 45.353 45.353 45.883 -0.530 RESID 19 (G): H 9.036 9.036 8.491 0.545 RESID 20 (P): HA 4.371 4.371 4.353 0.018 RESID 20 (P): C 178.505 178.505 178.160 0.345 RESID 20 (P): CA 64.938 64.938 65.072 -0.133 RESID 20 (P): CB 32.256 32.256 31.776 0.480 RESID 21 (L): N 116.727 116.727 119.797 -3.070 RESID 21 (L): HA 4.154 4.154 4.121 0.033 RESID 21 (L): CA 56.895 56.895 57.274 -0.379 RESID 21 (L): CB 41.972 41.972 41.291 0.681 RESID 21 (L): H 7.625 7.625 7.950 -0.325 RESID 22 (K): N 118.668 118.668 119.142 -0.474 RESID 22 (K): HA 4.063 4.063 4.020 0.043 RESID 22 (K): CA 59.719 59.719 59.511 0.208 RESID 22 (K): CB 32.167 32.167 32.170 -0.003 RESID 22 (K): H 7.583 7.583 7.442 0.141 RESID 23 (L): N 116.195 116.195 119.635 -3.440 RESID 23 (L): HA 4.270 4.270 4.100 0.170 RESID 23 (L): CA 56.820 56.820 57.308 -0.488 RESID 23 (L): CB 41.944 41.944 42.061 -0.117 RESID 23 (L): H 7.330 7.330 7.357 -0.027 RESID 24 (V): N 115.225 115.225 117.479 -2.254 RESID 24 (V): HA 3.982 3.982 3.729 0.253 RESID 24 (V): CA 64.319 64.319 65.689 -1.370 RESID 24 (V): CB 33.258 33.258 32.295 0.962 RESID 24 (V): H 7.326 7.326 8.088 -0.762 RESID 25 (C): N 115.376 115.376 116.033 -0.657 RESID 25 (C): HA 4.061 4.061 4.641 -0.580 RESID 25 (C): C 174.297 174.297 173.631 0.666 RESID 25 (C): CB 38.233 38.233 28.417 9.816 RESID 25 (C): H 8.258 8.258 8.214 0.044 RESID 26 (K): N 119.613 119.613 121.270 -1.657 RESID 26 (K): HA 4.173 4.173 4.027 0.146 RESID 26 (K): C 175.125 175.125 175.062 0.063 RESID 26 (K): CA 56.792 56.792 57.137 -0.345 RESID 26 (K): H 7.978 7.978 7.928 0.050 N HA C CA CB H RESID 3 (P): ----- 0.018 -0.019 0.342 -0.252 ----- RESID 4 (R): 0.554 0.092 ----- -1.339 0.157 -0.057 RESID 5 (K): -1.567 0.010 -0.314 -0.454 0.555 0.397 RESID 6 (I): -0.150 0.169 2.163 -1.164 -0.023 -0.065 RESID 7 (L): 0.692 0.033 1.072 0.333 0.795 -0.385 RESID 8 (C): -2.943 0.531 ----- ----- 10.839 0.407 RESID 9 (A): 0.507 0.177 1.345 0.187 -0.193 0.085 RESID 10 (I): 0.329 0.071 -0.531 1.331 1.827 0.299 RESID 11 (A): -0.838 0.011 0.022 -0.325 0.149 -0.470 RESID 12 (K): -1.106 -0.083 ----- 0.608 0.049 0.372 RESID 13 (K): 1.236 -0.006 -0.268 0.076 -0.092 -0.201 RESID 14 (K): -0.223 -0.045 ----- 0.855 0.139 -0.034 RESID 15 (G): 1.449 ----- 0.076 0.798 ----- 0.242 RESID 16 (K): -2.113 -0.060 0.045 -0.673 -0.404 0.175 RESID 17 (C): 2.867 -0.062 -1.312 -2.567 14.329 0.533 RESID 18 (K): -4.524 0.087 ----- ----- 1.360 -0.508 RESID 19 (G): 2.377 ----- 0.582 -0.530 ----- 0.545 RESID 20 (P): ----- 0.018 0.345 -0.133 0.480 ----- RESID 21 (L): -3.070 0.033 ----- -0.379 0.681 -0.325 RESID 22 (K): -0.474 0.043 ----- 0.208 -0.003 0.141 RESID 23 (L): -3.440 0.170 ----- -0.488 -0.117 -0.027 RESID 24 (V): -2.254 0.253 ----- -1.370 0.962 -0.762 RESID 25 (C): -0.657 -0.580 0.666 ----- 9.816 0.044 RESID 26 (K): -1.657 0.146 0.063 -0.345 ----- 0.050 DATA CS_STAT_INFO N RMS: 1.939 ppm Count: 23 Average Difference: 0.650 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 27 Average Difference: -0.108 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 15 Average Difference: -0.262 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 22 Average Difference: 0.234 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 4.407 ppm Count: 22 Average Difference: -1.873 +/- 4.083 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 23 Average Difference: -0.037 +/- 0.353 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.310 -0.742 RESID 2 (L): HA 4.646 4.646 4.612 0.034 RESID 2 (L): CA 53.404 53.404 53.462 -0.057 RESID 2 (L): CB 42.567 42.567 42.360 0.207 RESID 2 (L): H 8.622 8.622 8.275 0.347 RESID 3 (P): HA 4.500 4.500 4.598 -0.098 RESID 3 (P): C 177.335 177.335 177.646 -0.311 RESID 3 (P): CA 62.864 62.864 62.539 0.325 RESID 3 (P): CB 32.406 32.406 33.008 -0.602 RESID 4 (R): N 124.305 124.305 123.057 1.248 RESID 4 (R): HA 3.994 3.994 4.063 -0.069 RESID 4 (R): CA 59.115 59.115 58.879 0.236 RESID 4 (R): CB 30.298 30.298 29.505 0.793 RESID 4 (R): H 8.721 8.721 8.860 -0.139 RESID 5 (K): N 117.116 117.116 117.620 -0.504 RESID 5 (K): HA 4.048 4.048 4.123 -0.075 RESID 5 (K): C 178.657 178.657 177.462 1.195 RESID 5 (K): CA 59.163 59.163 58.598 0.565 RESID 5 (K): CB 32.635 32.635 31.632 1.003 RESID 5 (K): H 8.686 8.686 8.206 0.480 RESID 6 (I): N 119.465 119.465 117.786 1.679 RESID 6 (I): HA 4.007 4.007 4.139 -0.132 RESID 6 (I): C 180.162 180.162 177.914 2.248 RESID 6 (I): CA 62.758 62.758 62.925 -0.167 RESID 6 (I): CB 37.885 37.885 39.309 -1.424 RESID 6 (I): H 7.364 7.364 7.642 -0.278 RESID 7 (L): N 121.958 121.958 122.347 -0.389 RESID 7 (L): HA 4.038 4.038 4.021 0.017 RESID 7 (L): C 179.647 179.647 178.259 1.388 RESID 7 (L): CA 58.045 58.045 57.594 0.451 RESID 7 (L): CB 42.252 42.252 41.466 0.786 RESID 7 (L): H 8.080 8.080 8.376 -0.296 RESID 8 (C): N 115.638 115.638 118.526 -2.888 RESID 8 (C): HA 4.548 4.548 3.997 0.551 RESID 8 (C): CB 36.142 36.142 25.326 10.816 RESID 8 (C): H 8.730 8.730 8.131 0.599 RESID 9 (A): N 124.009 124.009 123.377 0.632 RESID 9 (A): HA 4.184 4.184 4.009 0.175 RESID 9 (A): C 180.836 180.836 179.424 1.412 RESID 9 (A): CA 55.477 55.477 55.399 0.078 RESID 9 (A): CB 18.171 18.171 18.394 -0.223 RESID 9 (A): H 7.736 7.736 7.769 -0.033 RESID 10 (I): N 119.305 119.305 118.764 0.541 RESID 10 (I): HA 3.739 3.739 3.705 0.034 RESID 10 (I): C 177.596 177.596 178.060 -0.464 RESID 10 (I): CA 64.534 64.534 62.679 1.855 RESID 10 (I): CB 38.223 38.223 36.209 2.014 RESID 10 (I): H 8.101 8.101 7.446 0.655 RESID 11 (A): N 121.508 121.508 122.852 -1.344 RESID 11 (A): HA 3.942 3.942 3.891 0.051 RESID 11 (A): C 179.663 179.663 179.768 -0.105 RESID 11 (A): CA 55.290 55.290 55.646 -0.356 RESID 11 (A): CB 18.434 18.434 18.144 0.290 RESID 11 (A): H 7.999 7.999 8.617 -0.618 RESID 12 (K): N 115.687 115.687 117.460 -1.773 RESID 12 (K): HA 4.059 4.059 4.115 -0.056 RESID 12 (K): CA 59.187 59.187 58.800 0.387 RESID 12 (K): CB 32.600 32.600 32.587 0.013 RESID 12 (K): H 8.058 8.058 7.809 0.249 RESID 13 (K): N 120.587 120.587 118.744 1.843 RESID 13 (K): HA 4.143 4.143 4.133 0.010 RESID 13 (K): C 178.141 178.141 178.663 -0.522 RESID 13 (K): CA 58.685 58.685 58.549 0.136 RESID 13 (K): CB 32.600 32.600 32.685 -0.085 RESID 13 (K): H 7.826 7.826 7.878 -0.052 RESID 14 (K): N 116.430 116.430 116.478 -0.048 RESID 14 (K): HA 4.288 4.288 4.355 -0.067 RESID 14 (K): CA 56.651 56.651 55.482 1.169 RESID 14 (K): CB 32.979 32.979 32.778 0.201 RESID 14 (K): H 8.025 8.025 8.133 -0.108 RESID 15 (G): N 108.661 108.661 108.031 0.630 RESID 15 (G): C 174.966 174.966 174.326 0.640 RESID 15 (G): CA 46.409 46.409 45.615 0.794 RESID 15 (G): H 7.885 7.885 7.858 0.027 RESID 16 (K): N 117.160 117.160 118.978 -1.818 RESID 16 (K): HA 4.407 4.407 4.495 -0.088 RESID 16 (K): C 175.840 175.840 176.836 -0.996 RESID 16 (K): CA 54.744 54.744 55.486 -0.742 RESID 16 (K): CB 32.897 32.897 33.626 -0.729 RESID 16 (K): H 8.299 8.299 8.225 0.074 RESID 17 (C): N 123.378 123.378 120.899 2.479 RESID 17 (C): HA 4.331 4.331 4.356 -0.025 RESID 17 (C): C 172.022 172.022 174.170 -2.148 RESID 17 (C): CA 56.795 56.795 58.480 -1.685 RESID 17 (C): CB 39.930 39.930 26.501 13.429 RESID 17 (C): H 8.691 8.691 7.624 1.067 RESID 18 (K): N 121.370 121.370 125.697 -4.327 RESID 18 (K): HA 4.538 4.538 4.387 0.151 RESID 18 (K): CB 35.840 35.840 36.101 -0.261 RESID 18 (K): H 7.708 7.708 8.065 -0.357 RESID 19 (G): N 111.141 111.141 112.083 -0.942 RESID 19 (G): C 174.356 174.356 174.153 0.203 RESID 19 (G): CA 45.353 45.353 47.230 -1.877 RESID 19 (G): H 9.036 9.036 8.637 0.399 RESID 20 (P): HA 4.371 4.371 4.322 0.049 RESID 20 (P): C 178.505 178.505 178.432 0.073 RESID 20 (P): CA 64.938 64.938 65.284 -0.346 RESID 20 (P): CB 32.256 32.256 31.697 0.559 RESID 21 (L): N 116.727 116.727 119.937 -3.210 RESID 21 (L): HA 4.154 4.154 4.105 0.049 RESID 21 (L): CA 56.895 56.895 57.735 -0.840 RESID 21 (L): CB 41.972 41.972 41.739 0.233 RESID 21 (L): H 7.625 7.625 7.956 -0.331 RESID 22 (K): N 118.668 118.668 119.728 -1.060 RESID 22 (K): HA 4.063 4.063 3.953 0.110 RESID 22 (K): CA 59.719 59.719 59.705 0.014 RESID 22 (K): CB 32.167 32.167 32.285 -0.118 RESID 22 (K): H 7.583 7.583 7.637 -0.054 RESID 23 (L): N 116.195 116.195 120.649 -4.454 RESID 23 (L): HA 4.270 4.270 4.065 0.205 RESID 23 (L): CA 56.820 56.820 57.806 -0.987 RESID 23 (L): CB 41.944 41.944 41.877 0.067 RESID 23 (L): H 7.330 7.330 7.909 -0.579 RESID 24 (V): N 115.225 115.225 119.712 -4.487 RESID 24 (V): HA 3.982 3.982 3.787 0.195 RESID 24 (V): CA 64.319 64.319 65.926 -1.607 RESID 24 (V): CB 33.258 33.258 31.913 1.345 RESID 24 (V): H 7.326 7.326 8.346 -1.020 RESID 25 (C): N 115.376 115.376 117.682 -2.306 RESID 25 (C): HA 4.061 4.061 4.331 -0.270 RESID 25 (C): C 174.297 174.297 174.285 0.012 RESID 25 (C): CB 38.233 38.233 27.025 11.208 RESID 25 (C): H 8.258 8.258 8.202 0.056 RESID 26 (K): N 119.613 119.613 117.275 2.338 RESID 26 (K): HA 4.173 4.173 3.977 0.196 RESID 26 (K): C 175.125 175.125 175.689 -0.564 RESID 26 (K): CA 56.792 56.792 56.911 -0.119 RESID 26 (K): H 7.978 7.978 8.211 -0.233 N HA C CA CB H RESID 3 (P): ----- -0.098 -0.311 0.325 -0.602 ----- RESID 4 (R): 1.248 -0.069 ----- 0.236 0.793 -0.139 RESID 5 (K): -0.504 -0.075 1.195 0.565 1.003 0.480 RESID 6 (I): 1.679 -0.132 2.248 -0.167 -1.424 -0.278 RESID 7 (L): -0.389 0.017 1.388 0.451 0.786 -0.296 RESID 8 (C): -2.888 0.551 ----- ----- 10.816 0.599 RESID 9 (A): 0.632 0.175 1.412 0.078 -0.223 -0.033 RESID 10 (I): 0.541 0.034 -0.464 1.855 2.014 0.655 RESID 11 (A): -1.344 0.051 -0.105 -0.356 0.290 -0.618 RESID 12 (K): -1.773 -0.056 ----- 0.387 0.013 0.249 RESID 13 (K): 1.843 0.010 -0.522 0.136 -0.085 -0.052 RESID 14 (K): -0.048 -0.067 ----- 1.169 0.201 -0.108 RESID 15 (G): 0.630 ----- 0.640 0.794 ----- 0.027 RESID 16 (K): -1.818 -0.088 -0.996 -0.742 -0.729 0.074 RESID 17 (C): 2.479 -0.025 -2.148 -1.685 13.429 1.067 RESID 18 (K): -4.327 0.151 ----- ----- -0.261 -0.357 RESID 19 (G): -0.942 ----- 0.203 -1.877 ----- 0.399 RESID 20 (P): ----- 0.049 0.073 -0.346 0.559 ----- RESID 21 (L): -3.210 0.049 ----- -0.840 0.233 -0.331 RESID 22 (K): -1.060 0.110 ----- 0.014 -0.118 -0.054 RESID 23 (L): -4.454 0.205 ----- -0.987 0.067 -0.579 RESID 24 (V): -4.487 0.195 ----- -1.607 1.345 -1.020 RESID 25 (C): -2.306 -0.270 0.012 ----- 11.208 0.056 RESID 26 (K): 2.338 0.196 -0.564 -0.119 ----- -0.233 DATA CS_STAT_INFO N RMS: 2.230 ppm Count: 23 Average Difference: 0.822 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 27 Average Difference: -0.103 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 15 Average Difference: -0.137 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 0.898 ppm Count: 22 Average Difference: 0.126 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 4.445 ppm Count: 22 Average Difference: -1.797 +/- 4.161 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 23 Average Difference: 0.006 +/- 0.465 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 120.993 1.575 RESID 2 (L): HA 4.646 4.646 4.162 0.484 RESID 2 (L): CA 53.404 53.404 54.233 -0.829 RESID 2 (L): CB 42.567 42.567 42.273 0.294 RESID 2 (L): H 8.622 8.622 8.252 0.370 RESID 3 (P): HA 4.500 4.500 4.593 -0.093 RESID 3 (P): C 177.335 177.335 178.021 -0.686 RESID 3 (P): CA 62.864 62.864 62.231 0.633 RESID 3 (P): CB 32.406 32.406 32.632 -0.226 RESID 4 (R): N 124.305 124.305 121.739 2.566 RESID 4 (R): HA 3.994 3.994 3.866 0.128 RESID 4 (R): CA 59.115 59.115 60.456 -1.341 RESID 4 (R): CB 30.298 30.298 30.028 0.270 RESID 4 (R): H 8.721 8.721 8.855 -0.134 RESID 5 (K): N 117.116 117.116 118.676 -1.560 RESID 5 (K): HA 4.048 4.048 4.156 -0.108 RESID 5 (K): C 178.657 178.657 177.229 1.428 RESID 5 (K): CA 59.163 59.163 58.693 0.470 RESID 5 (K): CB 32.635 32.635 31.869 0.766 RESID 5 (K): H 8.686 8.686 8.444 0.242 RESID 6 (I): N 119.465 119.465 118.801 0.664 RESID 6 (I): HA 4.007 4.007 4.099 -0.092 RESID 6 (I): C 180.162 180.162 177.427 2.735 RESID 6 (I): CA 62.758 62.758 62.728 0.030 RESID 6 (I): CB 37.885 37.885 39.347 -1.462 RESID 6 (I): H 7.364 7.364 7.741 -0.377 RESID 7 (L): N 121.958 121.958 122.164 -0.206 RESID 7 (L): HA 4.038 4.038 3.961 0.077 RESID 7 (L): C 179.647 179.647 178.553 1.094 RESID 7 (L): CA 58.045 58.045 57.853 0.192 RESID 7 (L): CB 42.252 42.252 41.217 1.035 RESID 7 (L): H 8.080 8.080 8.476 -0.396 RESID 8 (C): N 115.638 115.638 118.531 -2.893 RESID 8 (C): HA 4.548 4.548 3.976 0.572 RESID 8 (C): CB 36.142 36.142 25.529 10.613 RESID 8 (C): H 8.730 8.730 8.267 0.463 RESID 9 (A): N 124.009 124.009 122.715 1.294 RESID 9 (A): HA 4.184 4.184 4.036 0.148 RESID 9 (A): C 180.836 180.836 179.621 1.215 RESID 9 (A): CA 55.477 55.477 55.127 0.350 RESID 9 (A): CB 18.171 18.171 18.431 -0.260 RESID 9 (A): H 7.736 7.736 7.704 0.032 RESID 10 (I): N 119.305 119.305 118.674 0.631 RESID 10 (I): HA 3.739 3.739 3.704 0.035 RESID 10 (I): C 177.596 177.596 178.014 -0.418 RESID 10 (I): CA 64.534 64.534 62.760 1.774 RESID 10 (I): CB 38.223 38.223 36.325 1.897 RESID 10 (I): H 8.101 8.101 7.488 0.613 RESID 11 (A): N 121.508 121.508 122.413 -0.905 RESID 11 (A): HA 3.942 3.942 3.966 -0.024 RESID 11 (A): C 179.663 179.663 179.258 0.405 RESID 11 (A): CA 55.290 55.290 55.674 -0.384 RESID 11 (A): CB 18.434 18.434 18.458 -0.024 RESID 11 (A): H 7.999 7.999 8.548 -0.549 RESID 12 (K): N 115.687 115.687 115.284 0.403 RESID 12 (K): HA 4.059 4.059 4.239 -0.180 RESID 12 (K): CA 59.187 59.187 58.113 1.074 RESID 12 (K): CB 32.600 32.600 32.275 0.325 RESID 12 (K): H 8.058 8.058 7.618 0.440 RESID 13 (K): N 120.587 120.587 120.296 0.291 RESID 13 (K): HA 4.143 4.143 4.190 -0.047 RESID 13 (K): C 178.141 178.141 178.322 -0.181 RESID 13 (K): CA 58.685 58.685 58.481 0.204 RESID 13 (K): CB 32.600 32.600 32.650 -0.050 RESID 13 (K): H 7.826 7.826 7.568 0.258 RESID 14 (K): N 116.430 116.430 116.696 -0.266 RESID 14 (K): HA 4.288 4.288 4.327 -0.039 RESID 14 (K): CA 56.651 56.651 55.766 0.885 RESID 14 (K): CB 32.979 32.979 32.803 0.176 RESID 14 (K): H 8.025 8.025 8.180 -0.155 RESID 15 (G): N 108.661 108.661 107.520 1.141 RESID 15 (G): C 174.966 174.966 174.505 0.461 RESID 15 (G): CA 46.409 46.409 45.488 0.921 RESID 15 (G): H 7.885 7.885 7.979 -0.094 RESID 16 (K): N 117.160 117.160 118.985 -1.825 RESID 16 (K): HA 4.407 4.407 4.524 -0.117 RESID 16 (K): C 175.840 175.840 176.407 -0.567 RESID 16 (K): CA 54.744 54.744 55.004 -0.260 RESID 16 (K): CB 32.897 32.897 33.363 -0.466 RESID 16 (K): H 8.299 8.299 8.115 0.184 RESID 17 (C): N 123.378 123.378 121.009 2.369 RESID 17 (C): HA 4.331 4.331 4.349 -0.018 RESID 17 (C): C 172.022 172.022 173.451 -1.429 RESID 17 (C): CA 56.795 56.795 59.632 -2.837 RESID 17 (C): CB 39.930 39.930 25.159 14.771 RESID 17 (C): H 8.691 8.691 7.995 0.696 RESID 18 (K): N 121.370 121.370 127.599 -6.229 RESID 18 (K): HA 4.538 4.538 4.508 0.030 RESID 18 (K): CB 35.840 35.840 36.455 -0.615 RESID 18 (K): H 7.708 7.708 8.162 -0.454 RESID 19 (G): N 111.141 111.141 109.318 1.823 RESID 19 (G): C 174.356 174.356 173.710 0.646 RESID 19 (G): CA 45.353 45.353 46.208 -0.855 RESID 19 (G): H 9.036 9.036 8.463 0.573 RESID 20 (P): HA 4.371 4.371 4.344 0.027 RESID 20 (P): C 178.505 178.505 178.126 0.379 RESID 20 (P): CA 64.938 64.938 64.905 0.033 RESID 20 (P): CB 32.256 32.256 31.809 0.447 RESID 21 (L): N 116.727 116.727 120.176 -3.449 RESID 21 (L): HA 4.154 4.154 4.110 0.044 RESID 21 (L): CA 56.895 56.895 57.615 -0.720 RESID 21 (L): CB 41.972 41.972 41.724 0.248 RESID 21 (L): H 7.625 7.625 7.942 -0.317 RESID 22 (K): N 118.668 118.668 118.836 -0.168 RESID 22 (K): HA 4.063 4.063 4.019 0.044 RESID 22 (K): CA 59.719 59.719 59.350 0.369 RESID 22 (K): CB 32.167 32.167 32.107 0.060 RESID 22 (K): H 7.583 7.583 7.479 0.104 RESID 23 (L): N 116.195 116.195 120.465 -4.270 RESID 23 (L): HA 4.270 4.270 4.161 0.109 RESID 23 (L): CA 56.820 56.820 57.654 -0.834 RESID 23 (L): CB 41.944 41.944 41.898 0.046 RESID 23 (L): H 7.330 7.330 7.421 -0.091 RESID 24 (V): N 115.225 115.225 118.618 -3.393 RESID 24 (V): HA 3.982 3.982 3.775 0.207 RESID 24 (V): CA 64.319 64.319 65.336 -1.017 RESID 24 (V): CB 33.258 33.258 31.952 1.306 RESID 24 (V): H 7.326 7.326 8.358 -1.032 RESID 25 (C): N 115.376 115.376 117.299 -1.923 RESID 25 (C): HA 4.061 4.061 4.541 -0.480 RESID 25 (C): C 174.297 174.297 173.783 0.514 RESID 25 (C): CB 38.233 38.233 27.496 10.737 RESID 25 (C): H 8.258 8.258 8.270 -0.012 RESID 26 (K): N 119.613 119.613 120.766 -1.153 RESID 26 (K): HA 4.173 4.173 4.086 0.087 RESID 26 (K): C 175.125 175.125 175.075 0.050 RESID 26 (K): CA 56.792 56.792 57.096 -0.304 RESID 26 (K): H 7.978 7.978 7.757 0.221 N HA C CA CB H RESID 3 (P): ----- -0.093 -0.686 0.633 -0.226 ----- RESID 4 (R): 2.566 0.128 ----- -1.341 0.270 -0.134 RESID 5 (K): -1.560 -0.108 1.428 0.470 0.766 0.242 RESID 6 (I): 0.664 -0.092 2.735 0.030 -1.462 -0.377 RESID 7 (L): -0.206 0.077 1.094 0.192 1.035 -0.396 RESID 8 (C): -2.893 0.572 ----- ----- 10.613 0.463 RESID 9 (A): 1.294 0.148 1.215 0.350 -0.260 0.032 RESID 10 (I): 0.631 0.035 -0.418 1.774 1.897 0.613 RESID 11 (A): -0.905 -0.024 0.405 -0.384 -0.024 -0.549 RESID 12 (K): 0.403 -0.180 ----- 1.074 0.325 0.440 RESID 13 (K): 0.291 -0.047 -0.181 0.204 -0.050 0.258 RESID 14 (K): -0.266 -0.039 ----- 0.885 0.176 -0.155 RESID 15 (G): 1.141 ----- 0.461 0.921 ----- -0.094 RESID 16 (K): -1.825 -0.117 -0.567 -0.260 -0.466 0.184 RESID 17 (C): 2.369 -0.018 -1.429 -2.837 14.771 0.696 RESID 18 (K): -6.229 0.030 ----- ----- -0.615 -0.454 RESID 19 (G): 1.823 ----- 0.646 -0.855 ----- 0.573 RESID 20 (P): ----- 0.027 0.379 0.033 0.447 ----- RESID 21 (L): -3.449 0.044 ----- -0.720 0.248 -0.317 RESID 22 (K): -0.168 0.044 ----- 0.369 0.060 0.104 RESID 23 (L): -4.270 0.109 ----- -0.834 0.046 -0.091 RESID 24 (V): -3.393 0.207 ----- -1.017 1.306 -1.032 RESID 25 (C): -1.923 -0.480 0.514 ----- 10.737 -0.012 RESID 26 (K): -1.153 0.087 0.050 -0.304 ----- 0.221 DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 23 Average Difference: 0.673 +/- 2.258 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 27 Average Difference: -0.091 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 15 Average Difference: -0.376 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 22 Average Difference: 0.111 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 4.555 ppm Count: 22 Average Difference: -1.813 +/- 4.277 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 23 Average Difference: -0.025 +/- 0.425 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.361 -0.793 RESID 2 (L): HA 4.646 4.646 4.485 0.161 RESID 2 (L): CA 53.404 53.404 53.639 -0.235 RESID 2 (L): CB 42.567 42.567 42.455 0.113 RESID 2 (L): H 8.622 8.622 8.259 0.363 RESID 3 (P): HA 4.500 4.500 4.605 -0.105 RESID 3 (P): C 177.335 177.335 177.296 0.039 RESID 3 (P): CA 62.864 62.864 62.042 0.822 RESID 3 (P): CB 32.406 32.406 32.937 -0.531 RESID 4 (R): N 124.305 124.305 121.438 2.867 RESID 4 (R): HA 3.994 3.994 3.928 0.066 RESID 4 (R): CA 59.115 59.115 60.383 -1.268 RESID 4 (R): CB 30.298 30.298 29.963 0.335 RESID 4 (R): H 8.721 8.721 8.811 -0.090 RESID 5 (K): N 117.116 117.116 117.756 -0.640 RESID 5 (K): HA 4.048 4.048 4.129 -0.081 RESID 5 (K): C 178.657 178.657 177.455 1.202 RESID 5 (K): CA 59.163 59.163 58.676 0.487 RESID 5 (K): CB 32.635 32.635 31.643 0.992 RESID 5 (K): H 8.686 8.686 8.410 0.276 RESID 6 (I): N 119.465 119.465 118.735 0.730 RESID 6 (I): HA 4.007 4.007 4.053 -0.046 RESID 6 (I): C 180.162 180.162 177.462 2.700 RESID 6 (I): CA 62.758 62.758 63.257 -0.499 RESID 6 (I): CB 37.885 37.885 39.294 -1.409 RESID 6 (I): H 7.364 7.364 7.498 -0.134 RESID 7 (L): N 121.958 121.958 121.200 0.758 RESID 7 (L): HA 4.038 4.038 3.873 0.165 RESID 7 (L): C 179.647 179.647 178.746 0.901 RESID 7 (L): CA 58.045 58.045 58.062 -0.017 RESID 7 (L): CB 42.252 42.252 41.411 0.841 RESID 7 (L): H 8.080 8.080 8.286 -0.206 RESID 8 (C): N 115.638 115.638 118.987 -3.349 RESID 8 (C): HA 4.548 4.548 4.011 0.537 RESID 8 (C): CB 36.142 36.142 25.517 10.625 RESID 8 (C): H 8.730 8.730 8.366 0.364 RESID 9 (A): N 124.009 124.009 123.146 0.863 RESID 9 (A): HA 4.184 4.184 4.007 0.177 RESID 9 (A): C 180.836 180.836 179.527 1.309 RESID 9 (A): CA 55.477 55.477 55.351 0.126 RESID 9 (A): CB 18.171 18.171 18.414 -0.243 RESID 9 (A): H 7.736 7.736 7.692 0.044 RESID 10 (I): N 119.305 119.305 118.828 0.477 RESID 10 (I): HA 3.739 3.739 3.703 0.036 RESID 10 (I): C 177.596 177.596 178.113 -0.517 RESID 10 (I): CA 64.534 64.534 62.838 1.696 RESID 10 (I): CB 38.223 38.223 36.322 1.901 RESID 10 (I): H 8.101 8.101 7.474 0.627 RESID 11 (A): N 121.508 121.508 122.430 -0.922 RESID 11 (A): HA 3.942 3.942 3.960 -0.018 RESID 11 (A): C 179.663 179.663 179.741 -0.078 RESID 11 (A): CA 55.290 55.290 55.472 -0.182 RESID 11 (A): CB 18.434 18.434 18.148 0.286 RESID 11 (A): H 7.999 7.999 8.655 -0.656 RESID 12 (K): N 115.687 115.687 117.969 -2.282 RESID 12 (K): HA 4.059 4.059 4.090 -0.031 RESID 12 (K): CA 59.187 59.187 58.573 0.614 RESID 12 (K): CB 32.600 32.600 32.488 0.112 RESID 12 (K): H 8.058 8.058 7.917 0.141 RESID 13 (K): N 120.587 120.587 118.400 2.187 RESID 13 (K): HA 4.143 4.143 4.209 -0.066 RESID 13 (K): C 178.141 178.141 178.764 -0.623 RESID 13 (K): CA 58.685 58.685 58.449 0.236 RESID 13 (K): CB 32.600 32.600 32.557 0.043 RESID 13 (K): H 7.826 7.826 7.726 0.100 RESID 14 (K): N 116.430 116.430 116.816 -0.386 RESID 14 (K): HA 4.288 4.288 4.333 -0.045 RESID 14 (K): CA 56.651 56.651 56.036 0.615 RESID 14 (K): CB 32.979 32.979 33.068 -0.089 RESID 14 (K): H 8.025 8.025 8.136 -0.111 RESID 15 (G): N 108.661 108.661 106.451 2.210 RESID 15 (G): C 174.966 174.966 175.314 -0.348 RESID 15 (G): CA 46.409 46.409 45.673 0.736 RESID 15 (G): H 7.885 7.885 8.242 -0.357 RESID 16 (K): N 117.160 117.160 119.900 -2.740 RESID 16 (K): HA 4.407 4.407 4.226 0.181 RESID 16 (K): C 175.840 175.840 176.704 -0.864 RESID 16 (K): CA 54.744 54.744 56.504 -1.760 RESID 16 (K): CB 32.897 32.897 32.306 0.591 RESID 16 (K): H 8.299 8.299 7.973 0.326 RESID 17 (C): N 123.378 123.378 121.396 1.982 RESID 17 (C): HA 4.331 4.331 4.221 0.110 RESID 17 (C): C 172.022 172.022 173.603 -1.581 RESID 17 (C): CA 56.795 56.795 60.547 -3.752 RESID 17 (C): CB 39.930 39.930 25.496 14.434 RESID 17 (C): H 8.691 8.691 7.615 1.076 RESID 18 (K): N 121.370 121.370 126.495 -5.125 RESID 18 (K): HA 4.538 4.538 4.424 0.114 RESID 18 (K): CB 35.840 35.840 35.859 -0.019 RESID 18 (K): H 7.708 7.708 8.277 -0.569 RESID 19 (G): N 111.141 111.141 110.471 0.670 RESID 19 (G): C 174.356 174.356 173.696 0.660 RESID 19 (G): CA 45.353 45.353 46.381 -1.028 RESID 19 (G): H 9.036 9.036 8.462 0.574 RESID 20 (P): HA 4.371 4.371 4.264 0.107 RESID 20 (P): C 178.505 178.505 178.185 0.320 RESID 20 (P): CA 64.938 64.938 65.556 -0.618 RESID 20 (P): CB 32.256 32.256 31.735 0.521 RESID 21 (L): N 116.727 116.727 117.926 -1.199 RESID 21 (L): HA 4.154 4.154 4.096 0.058 RESID 21 (L): CA 56.895 56.895 57.491 -0.596 RESID 21 (L): CB 41.972 41.972 41.308 0.664 RESID 21 (L): H 7.625 7.625 7.926 -0.301 RESID 22 (K): N 118.668 118.668 119.713 -1.045 RESID 22 (K): HA 4.063 4.063 4.057 0.006 RESID 22 (K): CA 59.719 59.719 59.323 0.396 RESID 22 (K): CB 32.167 32.167 32.238 -0.071 RESID 22 (K): H 7.583 7.583 7.399 0.184 RESID 23 (L): N 116.195 116.195 119.630 -3.435 RESID 23 (L): HA 4.270 4.270 4.049 0.221 RESID 23 (L): CA 56.820 56.820 57.570 -0.750 RESID 23 (L): CB 41.944 41.944 41.902 0.042 RESID 23 (L): H 7.330 7.330 7.714 -0.384 RESID 24 (V): N 115.225 115.225 117.066 -1.841 RESID 24 (V): HA 3.982 3.982 3.745 0.237 RESID 24 (V): CA 64.319 64.319 65.414 -1.095 RESID 24 (V): CB 33.258 33.258 32.299 0.959 RESID 24 (V): H 7.326 7.326 7.866 -0.540 RESID 25 (C): N 115.376 115.376 117.593 -2.217 RESID 25 (C): HA 4.061 4.061 4.550 -0.489 RESID 25 (C): C 174.297 174.297 173.910 0.387 RESID 25 (C): CB 38.233 38.233 27.750 10.483 RESID 25 (C): H 8.258 8.258 8.427 -0.169 RESID 26 (K): N 119.613 119.613 118.988 0.625 RESID 26 (K): HA 4.173 4.173 3.979 0.194 RESID 26 (K): C 175.125 175.125 175.488 -0.363 RESID 26 (K): CA 56.792 56.792 57.051 -0.259 RESID 26 (K): H 7.978 7.978 7.957 0.021 N HA C CA CB H RESID 3 (P): ----- -0.105 0.039 0.822 -0.531 ----- RESID 4 (R): 2.867 0.066 ----- -1.268 0.335 -0.090 RESID 5 (K): -0.640 -0.081 1.202 0.487 0.992 0.276 RESID 6 (I): 0.730 -0.046 2.700 -0.499 -1.409 -0.134 RESID 7 (L): 0.758 0.165 0.901 -0.017 0.841 -0.206 RESID 8 (C): -3.349 0.537 ----- ----- 10.625 0.364 RESID 9 (A): 0.863 0.177 1.309 0.126 -0.243 0.044 RESID 10 (I): 0.477 0.036 -0.517 1.696 1.901 0.627 RESID 11 (A): -0.922 -0.018 -0.078 -0.182 0.286 -0.656 RESID 12 (K): -2.282 -0.031 ----- 0.614 0.112 0.141 RESID 13 (K): 2.187 -0.066 -0.623 0.236 0.043 0.100 RESID 14 (K): -0.386 -0.045 ----- 0.615 -0.089 -0.111 RESID 15 (G): 2.210 ----- -0.348 0.736 ----- -0.357 RESID 16 (K): -2.740 0.181 -0.864 -1.760 0.591 0.326 RESID 17 (C): 1.982 0.110 -1.581 -3.752 14.434 1.076 RESID 18 (K): -5.125 0.114 ----- ----- -0.019 -0.569 RESID 19 (G): 0.670 ----- 0.660 -1.028 ----- 0.574 RESID 20 (P): ----- 0.107 0.320 -0.618 0.521 ----- RESID 21 (L): -1.199 0.058 ----- -0.596 0.664 -0.301 RESID 22 (K): -1.045 0.006 ----- 0.396 -0.071 0.184 RESID 23 (L): -3.435 0.221 ----- -0.750 0.042 -0.384 RESID 24 (V): -1.841 0.237 ----- -1.095 0.959 -0.540 RESID 25 (C): -2.217 -0.489 0.387 ----- 10.483 -0.169 RESID 26 (K): 0.625 0.194 -0.363 -0.259 ----- 0.021 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 23 Average Difference: 0.548 +/- 2.053 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 27 Average Difference: -0.124 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 15 Average Difference: -0.210 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 22 Average Difference: 0.288 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 4.477 ppm Count: 22 Average Difference: -1.845 +/- 4.175 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 23 Average Difference: -0.025 +/- 0.421 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.512 -0.944 RESID 2 (L): HA 4.646 4.646 4.496 0.150 RESID 2 (L): CA 53.404 53.404 53.714 -0.310 RESID 2 (L): CB 42.567 42.567 42.293 0.274 RESID 2 (L): H 8.622 8.622 8.257 0.365 RESID 3 (P): HA 4.500 4.500 4.667 -0.167 RESID 3 (P): C 177.335 177.335 177.277 0.058 RESID 3 (P): CA 62.864 62.864 61.861 1.003 RESID 3 (P): CB 32.406 32.406 33.017 -0.611 RESID 4 (R): N 124.305 124.305 120.894 3.411 RESID 4 (R): HA 3.994 3.994 3.908 0.086 RESID 4 (R): CA 59.115 59.115 60.293 -1.178 RESID 4 (R): CB 30.298 30.298 29.981 0.317 RESID 4 (R): H 8.721 8.721 8.814 -0.093 RESID 5 (K): N 117.116 117.116 119.230 -2.114 RESID 5 (K): HA 4.048 4.048 4.114 -0.066 RESID 5 (K): C 178.657 178.657 177.748 0.909 RESID 5 (K): CA 59.163 59.163 58.735 0.428 RESID 5 (K): CB 32.635 32.635 31.521 1.113 RESID 5 (K): H 8.686 8.686 8.332 0.354 RESID 6 (I): N 119.465 119.465 117.274 2.191 RESID 6 (I): HA 4.007 4.007 4.102 -0.095 RESID 6 (I): C 180.162 180.162 178.168 1.994 RESID 6 (I): CA 62.758 62.758 61.855 0.902 RESID 6 (I): CB 37.885 37.885 38.096 -0.211 RESID 6 (I): H 7.364 7.364 7.555 -0.191 RESID 7 (L): N 121.958 121.958 122.873 -0.915 RESID 7 (L): HA 4.038 4.038 4.046 -0.008 RESID 7 (L): C 179.647 179.647 178.398 1.249 RESID 7 (L): CA 58.045 58.045 57.628 0.417 RESID 7 (L): CB 42.252 42.252 41.221 1.031 RESID 7 (L): H 8.080 8.080 8.342 -0.262 RESID 8 (C): N 115.638 115.638 118.794 -3.156 RESID 8 (C): HA 4.548 4.548 4.016 0.532 RESID 8 (C): CB 36.142 36.142 25.209 10.933 RESID 8 (C): H 8.730 8.730 8.196 0.534 RESID 9 (A): N 124.009 124.009 123.483 0.526 RESID 9 (A): HA 4.184 4.184 3.983 0.201 RESID 9 (A): C 180.836 180.836 179.454 1.382 RESID 9 (A): CA 55.477 55.477 55.331 0.146 RESID 9 (A): CB 18.171 18.171 18.367 -0.197 RESID 9 (A): H 7.736 7.736 7.708 0.028 RESID 10 (I): N 119.305 119.305 118.585 0.720 RESID 10 (I): HA 3.739 3.739 3.701 0.038 RESID 10 (I): C 177.596 177.596 177.837 -0.241 RESID 10 (I): CA 64.534 64.534 64.839 -0.305 RESID 10 (I): CB 38.223 38.223 37.815 0.408 RESID 10 (I): H 8.101 8.101 7.386 0.715 RESID 11 (A): N 121.508 121.508 122.340 -0.832 RESID 11 (A): HA 3.942 3.942 3.955 -0.013 RESID 11 (A): C 179.663 179.663 179.416 0.247 RESID 11 (A): CA 55.290 55.290 55.531 -0.241 RESID 11 (A): CB 18.434 18.434 18.161 0.273 RESID 11 (A): H 7.999 7.999 8.626 -0.627 RESID 12 (K): N 115.687 115.687 116.699 -1.012 RESID 12 (K): HA 4.059 4.059 4.181 -0.121 RESID 12 (K): CA 59.187 59.187 58.360 0.827 RESID 12 (K): CB 32.600 32.600 32.574 0.026 RESID 12 (K): H 8.058 8.058 7.525 0.533 RESID 13 (K): N 120.587 120.587 119.607 0.980 RESID 13 (K): HA 4.143 4.143 4.132 0.011 RESID 13 (K): C 178.141 178.141 178.481 -0.340 RESID 13 (K): CA 58.685 58.685 58.664 0.021 RESID 13 (K): CB 32.600 32.600 32.681 -0.081 RESID 13 (K): H 7.826 7.826 7.868 -0.042 RESID 14 (K): N 116.430 116.430 116.847 -0.417 RESID 14 (K): HA 4.288 4.288 4.355 -0.067 RESID 14 (K): CA 56.651 56.651 55.762 0.889 RESID 14 (K): CB 32.979 32.979 32.766 0.213 RESID 14 (K): H 8.025 8.025 8.182 -0.157 RESID 15 (G): N 108.661 108.661 106.863 1.798 RESID 15 (G): C 174.966 174.966 175.076 -0.110 RESID 15 (G): CA 46.409 46.409 45.718 0.691 RESID 15 (G): H 7.885 7.885 7.701 0.184 RESID 16 (K): N 117.160 117.160 119.396 -2.236 RESID 16 (K): HA 4.407 4.407 4.389 0.018 RESID 16 (K): C 175.840 175.840 176.637 -0.797 RESID 16 (K): CA 54.744 54.744 55.996 -1.252 RESID 16 (K): CB 32.897 32.897 33.343 -0.446 RESID 16 (K): H 8.299 8.299 7.932 0.367 RESID 17 (C): N 123.378 123.378 121.477 1.901 RESID 17 (C): HA 4.331 4.331 4.283 0.048 RESID 17 (C): C 172.022 172.022 173.680 -1.658 RESID 17 (C): CA 56.795 56.795 60.543 -3.748 RESID 17 (C): CB 39.930 39.930 25.637 14.293 RESID 17 (C): H 8.691 8.691 7.586 1.105 RESID 18 (K): N 121.370 121.370 126.713 -5.343 RESID 18 (K): HA 4.538 4.538 4.424 0.114 RESID 18 (K): CB 35.840 35.840 36.102 -0.263 RESID 18 (K): H 7.708 7.708 8.108 -0.400 RESID 19 (G): N 111.141 111.141 110.548 0.593 RESID 19 (G): C 174.356 174.356 173.638 0.718 RESID 19 (G): CA 45.353 45.353 46.735 -1.382 RESID 19 (G): H 9.036 9.036 8.579 0.457 RESID 20 (P): HA 4.371 4.371 4.324 0.047 RESID 20 (P): C 178.505 178.505 178.329 0.176 RESID 20 (P): CA 64.938 64.938 65.412 -0.474 RESID 20 (P): CB 32.256 32.256 31.684 0.572 RESID 21 (L): N 116.727 116.727 119.641 -2.914 RESID 21 (L): HA 4.154 4.154 4.127 0.027 RESID 21 (L): CA 56.895 56.895 57.312 -0.417 RESID 21 (L): CB 41.972 41.972 41.263 0.709 RESID 21 (L): H 7.625 7.625 7.973 -0.348 RESID 22 (K): N 118.668 118.668 120.011 -1.343 RESID 22 (K): HA 4.063 4.063 4.069 -0.006 RESID 22 (K): CA 59.719 59.719 59.362 0.357 RESID 22 (K): CB 32.167 32.167 32.315 -0.148 RESID 22 (K): H 7.583 7.583 7.461 0.122 RESID 23 (L): N 116.195 116.195 120.335 -4.140 RESID 23 (L): HA 4.270 4.270 4.020 0.250 RESID 23 (L): CA 56.820 56.820 57.786 -0.966 RESID 23 (L): CB 41.944 41.944 42.190 -0.246 RESID 23 (L): H 7.330 7.330 7.901 -0.571 RESID 24 (V): N 115.225 115.225 118.601 -3.376 RESID 24 (V): HA 3.982 3.982 3.708 0.274 RESID 24 (V): CA 64.319 64.319 65.484 -1.165 RESID 24 (V): CB 33.258 33.258 32.570 0.688 RESID 24 (V): H 7.326 7.326 8.178 -0.852 RESID 25 (C): N 115.376 115.376 117.525 -2.149 RESID 25 (C): HA 4.061 4.061 4.632 -0.571 RESID 25 (C): C 174.297 174.297 174.100 0.197 RESID 25 (C): CB 38.233 38.233 27.796 10.437 RESID 25 (C): H 8.258 8.258 8.500 -0.242 RESID 26 (K): N 119.613 119.613 117.529 2.084 RESID 26 (K): HA 4.173 4.173 3.986 0.187 RESID 26 (K): C 175.125 175.125 175.627 -0.502 RESID 26 (K): CA 56.792 56.792 56.930 -0.138 RESID 26 (K): H 7.978 7.978 8.092 -0.114 N HA C CA CB H RESID 3 (P): ----- -0.167 0.058 1.003 -0.611 ----- RESID 4 (R): 3.411 0.086 ----- -1.178 0.317 -0.093 RESID 5 (K): -2.114 -0.066 0.909 0.428 1.113 0.354 RESID 6 (I): 2.191 -0.095 1.994 0.902 -0.211 -0.191 RESID 7 (L): -0.915 -0.008 1.249 0.417 1.031 -0.262 RESID 8 (C): -3.156 0.532 ----- ----- 10.933 0.534 RESID 9 (A): 0.526 0.201 1.382 0.146 -0.197 0.028 RESID 10 (I): 0.720 0.038 -0.241 -0.305 0.408 0.715 RESID 11 (A): -0.832 -0.013 0.247 -0.241 0.273 -0.627 RESID 12 (K): -1.012 -0.121 ----- 0.827 0.026 0.533 RESID 13 (K): 0.980 0.011 -0.340 0.021 -0.081 -0.042 RESID 14 (K): -0.417 -0.067 ----- 0.889 0.213 -0.157 RESID 15 (G): 1.798 ----- -0.110 0.691 ----- 0.184 RESID 16 (K): -2.236 0.018 -0.797 -1.252 -0.446 0.367 RESID 17 (C): 1.901 0.048 -1.658 -3.748 14.293 1.105 RESID 18 (K): -5.343 0.114 ----- ----- -0.263 -0.400 RESID 19 (G): 0.593 ----- 0.718 -1.382 ----- 0.457 RESID 20 (P): ----- 0.047 0.176 -0.474 0.572 ----- RESID 21 (L): -2.914 0.027 ----- -0.417 0.709 -0.348 RESID 22 (K): -1.343 -0.006 ----- 0.357 -0.148 0.122 RESID 23 (L): -4.140 0.250 ----- -0.966 -0.246 -0.571 RESID 24 (V): -3.376 0.274 ----- -1.165 0.688 -0.852 RESID 25 (C): -2.149 -0.571 0.197 ----- 10.437 -0.242 RESID 26 (K): 2.084 0.187 -0.502 -0.138 ----- -0.114 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 23 Average Difference: 0.726 +/- 2.263 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 27 Average Difference: -0.095 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 15 Average Difference: -0.219 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 22 Average Difference: 0.268 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 4.460 ppm Count: 22 Average Difference: -1.777 +/- 4.187 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 23 Average Difference: -0.038 +/- 0.470 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.397 -0.829 RESID 2 (L): HA 4.646 4.646 4.476 0.170 RESID 2 (L): CA 53.404 53.404 53.607 -0.203 RESID 2 (L): CB 42.567 42.567 42.447 0.120 RESID 2 (L): H 8.622 8.622 8.259 0.363 RESID 3 (P): HA 4.500 4.500 4.579 -0.079 RESID 3 (P): C 177.335 177.335 177.402 -0.067 RESID 3 (P): CA 62.864 62.864 62.197 0.667 RESID 3 (P): CB 32.406 32.406 32.906 -0.500 RESID 4 (R): N 124.305 124.305 122.161 2.144 RESID 4 (R): HA 3.994 3.994 3.930 0.064 RESID 4 (R): CA 59.115 59.115 60.363 -1.248 RESID 4 (R): CB 30.298 30.298 29.951 0.347 RESID 4 (R): H 8.721 8.721 8.815 -0.094 RESID 5 (K): N 117.116 117.116 117.084 0.032 RESID 5 (K): HA 4.048 4.048 4.107 -0.059 RESID 5 (K): C 178.657 178.657 177.514 1.143 RESID 5 (K): CA 59.163 59.163 58.470 0.693 RESID 5 (K): CB 32.635 32.635 31.741 0.894 RESID 5 (K): H 8.686 8.686 8.207 0.479 RESID 6 (I): N 119.465 119.465 117.794 1.671 RESID 6 (I): HA 4.007 4.007 4.152 -0.145 RESID 6 (I): C 180.162 180.162 177.441 2.721 RESID 6 (I): CA 62.758 62.758 62.954 -0.196 RESID 6 (I): CB 37.885 37.885 39.464 -1.579 RESID 6 (I): H 7.364 7.364 7.620 -0.256 RESID 7 (L): N 121.958 121.958 122.009 -0.051 RESID 7 (L): HA 4.038 4.038 4.038 0.000 RESID 7 (L): C 179.647 179.647 178.405 1.242 RESID 7 (L): CA 58.045 58.045 57.553 0.492 RESID 7 (L): CB 42.252 42.252 41.469 0.783 RESID 7 (L): H 8.080 8.080 8.421 -0.341 RESID 8 (C): N 115.638 115.638 118.831 -3.193 RESID 8 (C): HA 4.548 4.548 4.025 0.523 RESID 8 (C): CB 36.142 36.142 25.318 10.824 RESID 8 (C): H 8.730 8.730 8.206 0.524 RESID 9 (A): N 124.009 124.009 123.489 0.520 RESID 9 (A): HA 4.184 4.184 4.019 0.166 RESID 9 (A): C 180.836 180.836 179.466 1.370 RESID 9 (A): CA 55.477 55.477 55.239 0.238 RESID 9 (A): CB 18.171 18.171 18.421 -0.250 RESID 9 (A): H 7.736 7.736 7.756 -0.020 RESID 10 (I): N 119.305 119.305 119.139 0.166 RESID 10 (I): HA 3.739 3.739 3.658 0.081 RESID 10 (I): C 177.596 177.596 178.057 -0.461 RESID 10 (I): CA 64.534 64.534 63.157 1.377 RESID 10 (I): CB 38.223 38.223 36.348 1.875 RESID 10 (I): H 8.101 8.101 7.775 0.326 RESID 11 (A): N 121.508 121.508 123.101 -1.593 RESID 11 (A): HA 3.942 3.942 4.065 -0.123 RESID 11 (A): C 179.663 179.663 179.706 -0.043 RESID 11 (A): CA 55.290 55.290 55.336 -0.046 RESID 11 (A): CB 18.434 18.434 18.462 -0.028 RESID 11 (A): H 7.999 7.999 8.528 -0.529 RESID 12 (K): N 115.687 115.687 117.551 -1.864 RESID 12 (K): HA 4.059 4.059 4.032 0.027 RESID 12 (K): CA 59.187 59.187 59.105 0.082 RESID 12 (K): CB 32.600 32.600 32.499 0.101 RESID 12 (K): H 8.058 8.058 7.622 0.436 RESID 13 (K): N 120.587 120.587 120.077 0.510 RESID 13 (K): HA 4.143 4.143 4.107 0.036 RESID 13 (K): C 178.141 178.141 178.768 -0.627 RESID 13 (K): CA 58.685 58.685 58.712 -0.027 RESID 13 (K): CB 32.600 32.600 32.556 0.044 RESID 13 (K): H 7.826 7.826 8.036 -0.210 RESID 14 (K): N 116.430 116.430 116.613 -0.183 RESID 14 (K): HA 4.288 4.288 4.322 -0.034 RESID 14 (K): CA 56.651 56.651 55.695 0.956 RESID 14 (K): CB 32.979 32.979 32.648 0.331 RESID 14 (K): H 8.025 8.025 8.219 -0.194 RESID 15 (G): N 108.661 108.661 107.437 1.224 RESID 15 (G): C 174.966 174.966 173.990 0.976 RESID 15 (G): CA 46.409 46.409 45.320 1.089 RESID 15 (G): H 7.885 7.885 7.777 0.108 RESID 16 (K): N 117.160 117.160 120.782 -3.622 RESID 16 (K): HA 4.407 4.407 4.670 -0.263 RESID 16 (K): C 175.840 175.840 174.264 1.576 RESID 16 (K): CA 54.744 54.744 55.550 -0.806 RESID 16 (K): CB 32.897 32.897 34.091 -1.194 RESID 16 (K): H 8.299 8.299 8.075 0.224 RESID 17 (C): N 123.378 123.378 123.745 -0.367 RESID 17 (C): HA 4.331 4.331 4.775 -0.444 RESID 17 (C): C 172.022 172.022 173.213 -1.191 RESID 17 (C): CA 56.795 56.795 58.712 -1.917 RESID 17 (C): CB 39.930 39.930 27.617 12.313 RESID 17 (C): H 8.691 8.691 8.674 0.017 RESID 18 (K): N 121.370 121.370 126.655 -5.285 RESID 18 (K): HA 4.538 4.538 4.521 0.017 RESID 18 (K): CB 35.840 35.840 35.327 0.513 RESID 18 (K): H 7.708 7.708 8.276 -0.568 RESID 19 (G): N 111.141 111.141 110.384 0.757 RESID 19 (G): C 174.356 174.356 173.408 0.948 RESID 19 (G): CA 45.353 45.353 46.411 -1.058 RESID 19 (G): H 9.036 9.036 8.493 0.543 RESID 20 (P): HA 4.371 4.371 4.260 0.111 RESID 20 (P): C 178.505 178.505 178.188 0.317 RESID 20 (P): CA 64.938 64.938 65.567 -0.629 RESID 20 (P): CB 32.256 32.256 31.733 0.523 RESID 21 (L): N 116.727 116.727 117.879 -1.152 RESID 21 (L): HA 4.154 4.154 4.100 0.054 RESID 21 (L): CA 56.895 56.895 57.567 -0.672 RESID 21 (L): CB 41.972 41.972 41.333 0.639 RESID 21 (L): H 7.625 7.625 7.926 -0.301 RESID 22 (K): N 118.668 118.668 119.373 -0.705 RESID 22 (K): HA 4.063 4.063 4.045 0.018 RESID 22 (K): CA 59.719 59.719 59.241 0.478 RESID 22 (K): CB 32.167 32.167 32.242 -0.075 RESID 22 (K): H 7.583 7.583 7.356 0.227 RESID 23 (L): N 116.195 116.195 119.886 -3.691 RESID 23 (L): HA 4.270 4.270 4.084 0.186 RESID 23 (L): CA 56.820 56.820 57.710 -0.890 RESID 23 (L): CB 41.944 41.944 41.992 -0.048 RESID 23 (L): H 7.330 7.330 7.730 -0.400 RESID 24 (V): N 115.225 115.225 118.844 -3.619 RESID 24 (V): HA 3.982 3.982 3.727 0.255 RESID 24 (V): CA 64.319 64.319 65.715 -1.396 RESID 24 (V): CB 33.258 33.258 32.550 0.708 RESID 24 (V): H 7.326 7.326 8.296 -0.970 RESID 25 (C): N 115.376 115.376 117.269 -1.893 RESID 25 (C): HA 4.061 4.061 4.747 -0.686 RESID 25 (C): C 174.297 174.297 174.150 0.147 RESID 25 (C): CB 38.233 38.233 26.736 11.497 RESID 25 (C): H 8.258 8.258 8.341 -0.083 RESID 26 (K): N 119.613 119.613 116.386 3.227 RESID 26 (K): HA 4.173 4.173 3.988 0.185 RESID 26 (K): C 175.125 175.125 175.724 -0.599 RESID 26 (K): CA 56.792 56.792 57.015 -0.223 RESID 26 (K): H 7.978 7.978 7.895 0.083 N HA C CA CB H RESID 3 (P): ----- -0.079 -0.067 0.667 -0.500 ----- RESID 4 (R): 2.144 0.064 ----- -1.248 0.347 -0.094 RESID 5 (K): 0.032 -0.059 1.143 0.693 0.894 0.479 RESID 6 (I): 1.671 -0.145 2.721 -0.196 -1.579 -0.256 RESID 7 (L): -0.051 0.000 1.242 0.492 0.783 -0.341 RESID 8 (C): -3.193 0.523 ----- ----- 10.824 0.524 RESID 9 (A): 0.520 0.166 1.370 0.238 -0.250 -0.020 RESID 10 (I): 0.166 0.081 -0.461 1.377 1.875 0.326 RESID 11 (A): -1.593 -0.123 -0.043 -0.046 -0.028 -0.529 RESID 12 (K): -1.864 0.027 ----- 0.082 0.101 0.436 RESID 13 (K): 0.510 0.036 -0.627 -0.027 0.044 -0.210 RESID 14 (K): -0.183 -0.034 ----- 0.956 0.331 -0.194 RESID 15 (G): 1.224 ----- 0.976 1.089 ----- 0.108 RESID 16 (K): -3.622 -0.263 1.576 -0.806 -1.194 0.224 RESID 17 (C): -0.367 -0.444 -1.191 -1.917 12.313 0.017 RESID 18 (K): -5.285 0.017 ----- ----- 0.513 -0.568 RESID 19 (G): 0.757 ----- 0.948 -1.058 ----- 0.543 RESID 20 (P): ----- 0.111 0.317 -0.629 0.523 ----- RESID 21 (L): -1.152 0.054 ----- -0.672 0.639 -0.301 RESID 22 (K): -0.705 0.018 ----- 0.478 -0.075 0.227 RESID 23 (L): -3.691 0.186 ----- -0.890 -0.048 -0.400 RESID 24 (V): -3.619 0.255 ----- -1.396 0.708 -0.970 RESID 25 (C): -1.893 -0.686 0.147 ----- 11.497 -0.083 RESID 26 (K): 3.227 0.185 -0.599 -0.223 ----- 0.083 DATA CS_STAT_INFO N RMS: 2.194 ppm Count: 23 Average Difference: 0.774 +/- 2.099 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 27 Average Difference: -0.070 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 15 Average Difference: -0.497 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 22 Average Difference: 0.147 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 4.327 ppm Count: 22 Average Difference: -1.720 +/- 4.063 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 23 Average Difference: 0.028 +/- 0.393 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.131 -0.563 RESID 2 (L): HA 4.646 4.646 4.164 0.482 RESID 2 (L): CA 53.404 53.404 54.113 -0.709 RESID 2 (L): CB 42.567 42.567 41.721 0.846 RESID 2 (L): H 8.622 8.622 8.257 0.365 RESID 3 (P): HA 4.500 4.500 4.573 -0.073 RESID 3 (P): C 177.335 177.335 177.952 -0.617 RESID 3 (P): CA 62.864 62.864 62.233 0.631 RESID 3 (P): CB 32.406 32.406 32.688 -0.282 RESID 4 (R): N 124.305 124.305 122.006 2.299 RESID 4 (R): HA 3.994 3.994 3.884 0.110 RESID 4 (R): CA 59.115 59.115 60.404 -1.289 RESID 4 (R): CB 30.298 30.298 30.122 0.176 RESID 4 (R): H 8.721 8.721 8.789 -0.068 RESID 5 (K): N 117.116 117.116 118.772 -1.656 RESID 5 (K): HA 4.048 4.048 4.100 -0.052 RESID 5 (K): C 178.657 178.657 177.894 0.763 RESID 5 (K): CA 59.163 59.163 59.129 0.034 RESID 5 (K): CB 32.635 32.635 32.117 0.518 RESID 5 (K): H 8.686 8.686 8.256 0.430 RESID 6 (I): N 119.465 119.465 117.212 2.253 RESID 6 (I): HA 4.007 4.007 4.007 -0.000 RESID 6 (I): C 180.162 180.162 177.731 2.431 RESID 6 (I): CA 62.758 62.758 63.145 -0.387 RESID 6 (I): CB 37.885 37.885 38.846 -0.961 RESID 6 (I): H 7.364 7.364 7.505 -0.141 RESID 7 (L): N 121.958 121.958 122.837 -0.879 RESID 7 (L): HA 4.038 4.038 3.974 0.064 RESID 7 (L): C 179.647 179.647 178.160 1.487 RESID 7 (L): CA 58.045 58.045 57.828 0.217 RESID 7 (L): CB 42.252 42.252 41.405 0.847 RESID 7 (L): H 8.080 8.080 8.556 -0.476 RESID 8 (C): N 115.638 115.638 118.427 -2.789 RESID 8 (C): HA 4.548 4.548 3.998 0.550 RESID 8 (C): CB 36.142 36.142 25.234 10.908 RESID 8 (C): H 8.730 8.730 8.108 0.622 RESID 9 (A): N 124.009 124.009 121.739 2.270 RESID 9 (A): HA 4.184 4.184 4.098 0.086 RESID 9 (A): C 180.836 180.836 179.240 1.596 RESID 9 (A): CA 55.477 55.477 54.980 0.497 RESID 9 (A): CB 18.171 18.171 18.407 -0.236 RESID 9 (A): H 7.736 7.736 7.860 -0.124 RESID 10 (I): N 119.305 119.305 119.041 0.264 RESID 10 (I): HA 3.739 3.739 3.830 -0.091 RESID 10 (I): C 177.596 177.596 177.844 -0.248 RESID 10 (I): CA 64.534 64.534 62.305 2.229 RESID 10 (I): CB 38.223 38.223 36.600 1.623 RESID 10 (I): H 8.101 8.101 7.249 0.852 RESID 11 (A): N 121.508 121.508 122.934 -1.426 RESID 11 (A): HA 3.942 3.942 3.987 -0.045 RESID 11 (A): C 179.663 179.663 179.509 0.154 RESID 11 (A): CA 55.290 55.290 55.692 -0.402 RESID 11 (A): CB 18.434 18.434 18.466 -0.032 RESID 11 (A): H 7.999 7.999 8.587 -0.588 RESID 12 (K): N 115.687 115.687 116.492 -0.805 RESID 12 (K): HA 4.059 4.059 4.129 -0.070 RESID 12 (K): CA 59.187 59.187 58.486 0.701 RESID 12 (K): CB 32.600 32.600 32.184 0.416 RESID 12 (K): H 8.058 8.058 8.346 -0.288 RESID 13 (K): N 120.587 120.587 119.981 0.606 RESID 13 (K): HA 4.143 4.143 4.181 -0.038 RESID 13 (K): C 178.141 178.141 178.328 -0.187 RESID 13 (K): CA 58.685 58.685 58.587 0.098 RESID 13 (K): CB 32.600 32.600 32.624 -0.024 RESID 13 (K): H 7.826 7.826 7.589 0.237 RESID 14 (K): N 116.430 116.430 116.337 0.093 RESID 14 (K): HA 4.288 4.288 4.333 -0.045 RESID 14 (K): CA 56.651 56.651 55.734 0.917 RESID 14 (K): CB 32.979 32.979 33.076 -0.097 RESID 14 (K): H 8.025 8.025 8.021 0.004 RESID 15 (G): N 108.661 108.661 106.960 1.701 RESID 15 (G): C 174.966 174.966 174.216 0.750 RESID 15 (G): CA 46.409 46.409 45.541 0.868 RESID 15 (G): H 7.885 7.885 8.170 -0.285 RESID 16 (K): N 117.160 117.160 118.583 -1.423 RESID 16 (K): HA 4.407 4.407 4.489 -0.082 RESID 16 (K): C 175.840 175.840 176.514 -0.674 RESID 16 (K): CA 54.744 54.744 55.011 -0.267 RESID 16 (K): CB 32.897 32.897 33.490 -0.593 RESID 16 (K): H 8.299 8.299 8.117 0.182 RESID 17 (C): N 123.378 123.378 120.649 2.729 RESID 17 (C): HA 4.331 4.331 4.289 0.042 RESID 17 (C): C 172.022 172.022 174.283 -2.261 RESID 17 (C): CA 56.795 56.795 60.203 -3.408 RESID 17 (C): CB 39.930 39.930 24.646 15.284 RESID 17 (C): H 8.691 8.691 7.868 0.823 RESID 18 (K): N 121.370 121.370 127.782 -6.412 RESID 18 (K): HA 4.538 4.538 4.473 0.065 RESID 18 (K): CB 35.840 35.840 36.261 -0.421 RESID 18 (K): H 7.708 7.708 8.112 -0.404 RESID 19 (G): N 111.141 111.141 110.046 1.095 RESID 19 (G): C 174.356 174.356 173.534 0.822 RESID 19 (G): CA 45.353 45.353 46.313 -0.960 RESID 19 (G): H 9.036 9.036 8.411 0.625 RESID 20 (P): HA 4.371 4.371 4.256 0.115 RESID 20 (P): C 178.505 178.505 178.167 0.338 RESID 20 (P): CA 64.938 64.938 65.305 -0.367 RESID 20 (P): CB 32.256 32.256 31.773 0.483 RESID 21 (L): N 116.727 116.727 118.106 -1.379 RESID 21 (L): HA 4.154 4.154 4.090 0.064 RESID 21 (L): CA 56.895 56.895 57.955 -1.060 RESID 21 (L): CB 41.972 41.972 41.708 0.264 RESID 21 (L): H 7.625 7.625 7.916 -0.291 RESID 22 (K): N 118.668 118.668 119.272 -0.604 RESID 22 (K): HA 4.063 4.063 4.037 0.026 RESID 22 (K): CA 59.719 59.719 59.342 0.377 RESID 22 (K): CB 32.167 32.167 32.239 -0.072 RESID 22 (K): H 7.583 7.583 7.385 0.198 RESID 23 (L): N 116.195 116.195 120.095 -3.900 RESID 23 (L): HA 4.270 4.270 4.204 0.066 RESID 23 (L): CA 56.820 56.820 57.782 -0.963 RESID 23 (L): CB 41.944 41.944 42.093 -0.149 RESID 23 (L): H 7.330 7.330 7.534 -0.204 RESID 24 (V): N 115.225 115.225 119.203 -3.978 RESID 24 (V): HA 3.982 3.982 3.679 0.303 RESID 24 (V): CA 64.319 64.319 65.862 -1.543 RESID 24 (V): CB 33.258 33.258 32.455 0.803 RESID 24 (V): H 7.326 7.326 8.466 -1.140 RESID 25 (C): N 115.376 115.376 115.928 -0.552 RESID 25 (C): HA 4.061 4.061 4.537 -0.476 RESID 25 (C): C 174.297 174.297 174.532 -0.235 RESID 25 (C): CB 38.233 38.233 27.603 10.630 RESID 25 (C): H 8.258 8.258 8.186 0.072 RESID 26 (K): N 119.613 119.613 119.323 0.290 RESID 26 (K): HA 4.173 4.173 4.041 0.132 RESID 26 (K): C 175.125 175.125 175.736 -0.611 RESID 26 (K): CA 56.792 56.792 56.996 -0.204 RESID 26 (K): H 7.978 7.978 7.920 0.058 N HA C CA CB H RESID 3 (P): ----- -0.073 -0.617 0.631 -0.282 ----- RESID 4 (R): 2.299 0.110 ----- -1.289 0.176 -0.068 RESID 5 (K): -1.656 -0.052 0.763 0.034 0.518 0.430 RESID 6 (I): 2.253 -0.000 2.431 -0.387 -0.961 -0.141 RESID 7 (L): -0.879 0.064 1.487 0.217 0.847 -0.476 RESID 8 (C): -2.789 0.550 ----- ----- 10.908 0.622 RESID 9 (A): 2.270 0.086 1.596 0.497 -0.236 -0.124 RESID 10 (I): 0.264 -0.091 -0.248 2.229 1.623 0.852 RESID 11 (A): -1.426 -0.045 0.154 -0.402 -0.032 -0.588 RESID 12 (K): -0.805 -0.070 ----- 0.701 0.416 -0.288 RESID 13 (K): 0.606 -0.038 -0.187 0.098 -0.024 0.237 RESID 14 (K): 0.093 -0.045 ----- 0.917 -0.097 0.004 RESID 15 (G): 1.701 ----- 0.750 0.868 ----- -0.285 RESID 16 (K): -1.423 -0.082 -0.674 -0.267 -0.593 0.182 RESID 17 (C): 2.729 0.042 -2.261 -3.408 15.284 0.823 RESID 18 (K): -6.412 0.065 ----- ----- -0.421 -0.404 RESID 19 (G): 1.095 ----- 0.822 -0.960 ----- 0.625 RESID 20 (P): ----- 0.115 0.338 -0.367 0.483 ----- RESID 21 (L): -1.379 0.064 ----- -1.060 0.264 -0.291 RESID 22 (K): -0.604 0.026 ----- 0.377 -0.072 0.198 RESID 23 (L): -3.900 0.066 ----- -0.963 -0.149 -0.204 RESID 24 (V): -3.978 0.303 ----- -1.543 0.803 -1.140 RESID 25 (C): -0.552 -0.476 -0.235 ----- 10.630 0.072 RESID 26 (K): 0.290 0.132 -0.611 -0.204 ----- 0.058 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 23 Average Difference: 0.555 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 27 Average Difference: -0.108 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 15 Average Difference: -0.234 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 22 Average Difference: 0.227 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 4.635 ppm Count: 22 Average Difference: -1.815 +/- 4.365 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 23 Average Difference: -0.020 +/- 0.476 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.309 -0.741 RESID 2 (L): HA 4.646 4.646 4.491 0.155 RESID 2 (L): CA 53.404 53.404 53.589 -0.185 RESID 2 (L): CB 42.567 42.567 42.462 0.105 RESID 2 (L): H 8.622 8.622 8.261 0.361 RESID 3 (P): HA 4.500 4.500 4.617 -0.117 RESID 3 (P): C 177.335 177.335 177.323 0.012 RESID 3 (P): CA 62.864 62.864 62.011 0.853 RESID 3 (P): CB 32.406 32.406 32.877 -0.471 RESID 4 (R): N 124.305 124.305 121.702 2.603 RESID 4 (R): HA 3.994 3.994 3.924 0.070 RESID 4 (R): CA 59.115 59.115 59.550 -0.435 RESID 4 (R): CB 30.298 30.298 29.612 0.686 RESID 4 (R): H 8.721 8.721 8.792 -0.071 RESID 5 (K): N 117.116 117.116 118.110 -0.994 RESID 5 (K): HA 4.048 4.048 4.222 -0.174 RESID 5 (K): C 178.657 178.657 177.242 1.415 RESID 5 (K): CA 59.163 59.163 58.178 0.985 RESID 5 (K): CB 32.635 32.635 31.628 1.007 RESID 5 (K): H 8.686 8.686 8.372 0.314 RESID 6 (I): N 119.465 119.465 119.085 0.380 RESID 6 (I): HA 4.007 4.007 4.011 -0.004 RESID 6 (I): C 180.162 180.162 178.344 1.818 RESID 6 (I): CA 62.758 62.758 63.417 -0.659 RESID 6 (I): CB 37.885 37.885 38.792 -0.907 RESID 6 (I): H 7.364 7.364 7.549 -0.185 RESID 7 (L): N 121.958 121.958 121.717 0.241 RESID 7 (L): HA 4.038 4.038 3.892 0.146 RESID 7 (L): C 179.647 179.647 178.473 1.174 RESID 7 (L): CA 58.045 58.045 57.940 0.105 RESID 7 (L): CB 42.252 42.252 41.254 0.998 RESID 7 (L): H 8.080 8.080 8.414 -0.334 RESID 8 (C): N 115.638 115.638 118.686 -3.048 RESID 8 (C): HA 4.548 4.548 4.052 0.496 RESID 8 (C): CB 36.142 36.142 25.325 10.817 RESID 8 (C): H 8.730 8.730 8.115 0.615 RESID 9 (A): N 124.009 124.009 122.863 1.146 RESID 9 (A): HA 4.184 4.184 4.057 0.127 RESID 9 (A): C 180.836 180.836 179.226 1.610 RESID 9 (A): CA 55.477 55.477 55.406 0.071 RESID 9 (A): CB 18.171 18.171 18.223 -0.052 RESID 9 (A): H 7.736 7.736 7.847 -0.111 RESID 10 (I): N 119.305 119.305 119.197 0.108 RESID 10 (I): HA 3.739 3.739 3.830 -0.091 RESID 10 (I): C 177.596 177.596 178.056 -0.460 RESID 10 (I): CA 64.534 64.534 62.537 1.997 RESID 10 (I): CB 38.223 38.223 36.471 1.752 RESID 10 (I): H 8.101 8.101 7.190 0.911 RESID 11 (A): N 121.508 121.508 123.025 -1.517 RESID 11 (A): HA 3.942 3.942 3.930 0.012 RESID 11 (A): C 179.663 179.663 179.686 -0.023 RESID 11 (A): CA 55.290 55.290 55.651 -0.361 RESID 11 (A): CB 18.434 18.434 18.275 0.159 RESID 11 (A): H 7.999 7.999 8.602 -0.603 RESID 12 (K): N 115.687 115.687 116.601 -0.914 RESID 12 (K): HA 4.059 4.059 4.117 -0.058 RESID 12 (K): CA 59.187 59.187 58.728 0.459 RESID 12 (K): CB 32.600 32.600 32.485 0.115 RESID 12 (K): H 8.058 8.058 8.127 -0.069 RESID 13 (K): N 120.587 120.587 119.992 0.595 RESID 13 (K): HA 4.143 4.143 4.143 -0.000 RESID 13 (K): C 178.141 178.141 178.420 -0.279 RESID 13 (K): CA 58.685 58.685 58.658 0.027 RESID 13 (K): CB 32.600 32.600 32.642 -0.043 RESID 13 (K): H 7.826 7.826 7.505 0.321 RESID 14 (K): N 116.430 116.430 116.391 0.039 RESID 14 (K): HA 4.288 4.288 4.312 -0.024 RESID 14 (K): CA 56.651 56.651 55.797 0.854 RESID 14 (K): CB 32.979 32.979 32.863 0.116 RESID 14 (K): H 8.025 8.025 8.120 -0.095 RESID 15 (G): N 108.661 108.661 106.672 1.989 RESID 15 (G): C 174.966 174.966 175.178 -0.212 RESID 15 (G): CA 46.409 46.409 45.598 0.811 RESID 15 (G): H 7.885 7.885 7.677 0.208 RESID 16 (K): N 117.160 117.160 119.921 -2.761 RESID 16 (K): HA 4.407 4.407 4.419 -0.012 RESID 16 (K): C 175.840 175.840 176.443 -0.603 RESID 16 (K): CA 54.744 54.744 55.631 -0.887 RESID 16 (K): CB 32.897 32.897 33.433 -0.536 RESID 16 (K): H 8.299 8.299 8.196 0.103 RESID 17 (C): N 123.378 123.378 122.057 1.321 RESID 17 (C): HA 4.331 4.331 4.241 0.090 RESID 17 (C): C 172.022 172.022 173.683 -1.661 RESID 17 (C): CA 56.795 56.795 60.433 -3.638 RESID 17 (C): CB 39.930 39.930 24.896 15.034 RESID 17 (C): H 8.691 8.691 7.635 1.056 RESID 18 (K): N 121.370 121.370 126.594 -5.224 RESID 18 (K): HA 4.538 4.538 4.447 0.091 RESID 18 (K): CB 35.840 35.840 36.415 -0.575 RESID 18 (K): H 7.708 7.708 8.093 -0.385 RESID 19 (G): N 111.141 111.141 109.573 1.568 RESID 19 (G): C 174.356 174.356 173.642 0.714 RESID 19 (G): CA 45.353 45.353 46.727 -1.374 RESID 19 (G): H 9.036 9.036 8.496 0.540 RESID 20 (P): HA 4.371 4.371 4.300 0.071 RESID 20 (P): C 178.505 178.505 178.332 0.173 RESID 20 (P): CA 64.938 64.938 65.501 -0.563 RESID 20 (P): CB 32.256 32.256 31.681 0.575 RESID 21 (L): N 116.727 116.727 119.232 -2.505 RESID 21 (L): HA 4.154 4.154 4.138 0.016 RESID 21 (L): CA 56.895 56.895 57.381 -0.486 RESID 21 (L): CB 41.972 41.972 41.245 0.727 RESID 21 (L): H 7.625 7.625 7.914 -0.289 RESID 22 (K): N 118.668 118.668 119.810 -1.142 RESID 22 (K): HA 4.063 4.063 4.096 -0.033 RESID 22 (K): CA 59.719 59.719 59.228 0.491 RESID 22 (K): CB 32.167 32.167 32.330 -0.163 RESID 22 (K): H 7.583 7.583 7.336 0.247 RESID 23 (L): N 116.195 116.195 119.369 -3.174 RESID 23 (L): HA 4.270 4.270 4.016 0.254 RESID 23 (L): CA 56.820 56.820 57.389 -0.569 RESID 23 (L): CB 41.944 41.944 42.215 -0.271 RESID 23 (L): H 7.330 7.330 7.923 -0.593 RESID 24 (V): N 115.225 115.225 117.326 -2.101 RESID 24 (V): HA 3.982 3.982 3.805 0.177 RESID 24 (V): CA 64.319 64.319 65.936 -1.617 RESID 24 (V): CB 33.258 33.258 32.129 1.129 RESID 24 (V): H 7.326 7.326 8.014 -0.688 RESID 25 (C): N 115.376 115.376 115.342 0.034 RESID 25 (C): HA 4.061 4.061 4.636 -0.575 RESID 25 (C): C 174.297 174.297 174.050 0.247 RESID 25 (C): CB 38.233 38.233 28.102 10.131 RESID 25 (C): H 8.258 8.258 8.023 0.235 RESID 26 (K): N 119.613 119.613 119.048 0.565 RESID 26 (K): HA 4.173 4.173 4.036 0.137 RESID 26 (K): C 175.125 175.125 175.981 -0.856 RESID 26 (K): CA 56.792 56.792 56.889 -0.097 RESID 26 (K): H 7.978 7.978 8.156 -0.178 N HA C CA CB H RESID 3 (P): ----- -0.117 0.012 0.853 -0.471 ----- RESID 4 (R): 2.603 0.070 ----- -0.435 0.686 -0.071 RESID 5 (K): -0.994 -0.174 1.415 0.985 1.007 0.314 RESID 6 (I): 0.380 -0.004 1.818 -0.659 -0.907 -0.185 RESID 7 (L): 0.241 0.146 1.174 0.105 0.998 -0.334 RESID 8 (C): -3.048 0.496 ----- ----- 10.817 0.615 RESID 9 (A): 1.146 0.127 1.610 0.071 -0.052 -0.111 RESID 10 (I): 0.108 -0.091 -0.460 1.997 1.752 0.911 RESID 11 (A): -1.517 0.012 -0.023 -0.361 0.159 -0.603 RESID 12 (K): -0.914 -0.058 ----- 0.459 0.115 -0.069 RESID 13 (K): 0.595 -0.000 -0.279 0.027 -0.043 0.321 RESID 14 (K): 0.039 -0.024 ----- 0.854 0.116 -0.095 RESID 15 (G): 1.989 ----- -0.212 0.811 ----- 0.208 RESID 16 (K): -2.761 -0.012 -0.603 -0.887 -0.536 0.103 RESID 17 (C): 1.321 0.090 -1.661 -3.638 15.034 1.056 RESID 18 (K): -5.224 0.091 ----- ----- -0.575 -0.385 RESID 19 (G): 1.568 ----- 0.714 -1.374 ----- 0.540 RESID 20 (P): ----- 0.071 0.173 -0.563 0.575 ----- RESID 21 (L): -2.505 0.016 ----- -0.486 0.727 -0.289 RESID 22 (K): -1.142 -0.033 ----- 0.491 -0.163 0.247 RESID 23 (L): -3.174 0.254 ----- -0.569 -0.271 -0.593 RESID 24 (V): -2.101 0.177 ----- -1.617 1.129 -0.688 RESID 25 (C): 0.034 -0.575 0.247 ----- 10.131 0.235 RESID 26 (K): 0.565 0.137 -0.856 -0.097 ----- -0.178 DATA CS_STAT_INFO N RMS: 1.957 ppm Count: 23 Average Difference: 0.588 +/- 1.908 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 27 Average Difference: -0.090 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 15 Average Difference: -0.205 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 22 Average Difference: 0.192 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 4.549 ppm Count: 22 Average Difference: -1.833 +/- 4.261 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 23 Average Difference: -0.057 +/- 0.461 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.855 -0.287 RESID 2 (L): HA 4.646 4.646 4.663 -0.017 RESID 2 (L): CA 53.404 53.404 53.531 -0.127 RESID 2 (L): CB 42.567 42.567 44.213 -1.646 RESID 2 (L): H 8.622 8.622 8.249 0.373 RESID 3 (P): HA 4.500 4.500 4.636 -0.136 RESID 3 (P): C 177.335 177.335 177.300 0.035 RESID 3 (P): CA 62.864 62.864 62.125 0.739 RESID 3 (P): CB 32.406 32.406 32.991 -0.585 RESID 4 (R): N 124.305 124.305 121.491 2.814 RESID 4 (R): HA 3.994 3.994 3.943 0.051 RESID 4 (R): CA 59.115 59.115 60.215 -1.100 RESID 4 (R): CB 30.298 30.298 29.997 0.301 RESID 4 (R): H 8.721 8.721 8.803 -0.082 RESID 5 (K): N 117.116 117.116 116.720 0.396 RESID 5 (K): HA 4.048 4.048 4.160 -0.112 RESID 5 (K): C 178.657 178.657 177.421 1.236 RESID 5 (K): CA 59.163 59.163 58.712 0.451 RESID 5 (K): CB 32.635 32.635 31.777 0.858 RESID 5 (K): H 8.686 8.686 8.317 0.369 RESID 6 (I): N 119.465 119.465 118.468 0.997 RESID 6 (I): HA 4.007 4.007 4.050 -0.043 RESID 6 (I): C 180.162 180.162 178.013 2.149 RESID 6 (I): CA 62.758 62.758 63.139 -0.381 RESID 6 (I): CB 37.885 37.885 39.227 -1.342 RESID 6 (I): H 7.364 7.364 7.543 -0.179 RESID 7 (L): N 121.958 121.958 121.895 0.063 RESID 7 (L): HA 4.038 4.038 3.879 0.159 RESID 7 (L): C 179.647 179.647 178.507 1.140 RESID 7 (L): CA 58.045 58.045 58.108 -0.063 RESID 7 (L): CB 42.252 42.252 41.392 0.860 RESID 7 (L): H 8.080 8.080 8.341 -0.261 RESID 8 (C): N 115.638 115.638 118.580 -2.942 RESID 8 (C): HA 4.548 4.548 4.030 0.518 RESID 8 (C): CB 36.142 36.142 25.344 10.798 RESID 8 (C): H 8.730 8.730 8.342 0.388 RESID 9 (A): N 124.009 124.009 123.099 0.910 RESID 9 (A): HA 4.184 4.184 3.983 0.201 RESID 9 (A): C 180.836 180.836 179.376 1.460 RESID 9 (A): CA 55.477 55.477 55.451 0.026 RESID 9 (A): CB 18.171 18.171 18.124 0.047 RESID 9 (A): H 7.736 7.736 7.836 -0.100 RESID 10 (I): N 119.305 119.305 118.692 0.613 RESID 10 (I): HA 3.739 3.739 3.773 -0.034 RESID 10 (I): C 177.596 177.596 177.754 -0.158 RESID 10 (I): CA 64.534 64.534 64.281 0.253 RESID 10 (I): CB 38.223 38.223 37.876 0.347 RESID 10 (I): H 8.101 8.101 7.323 0.778 RESID 11 (A): N 121.508 121.508 122.884 -1.376 RESID 11 (A): HA 3.942 3.942 3.973 -0.031 RESID 11 (A): C 179.663 179.663 179.452 0.211 RESID 11 (A): CA 55.290 55.290 55.469 -0.179 RESID 11 (A): CB 18.434 18.434 18.096 0.338 RESID 11 (A): H 7.999 7.999 8.447 -0.448 RESID 12 (K): N 115.687 115.687 117.715 -2.028 RESID 12 (K): HA 4.059 4.059 4.078 -0.019 RESID 12 (K): CA 59.187 59.187 58.767 0.420 RESID 12 (K): CB 32.600 32.600 32.416 0.184 RESID 12 (K): H 8.058 8.058 8.236 -0.178 RESID 13 (K): N 120.587 120.587 118.702 1.885 RESID 13 (K): HA 4.143 4.143 4.129 0.014 RESID 13 (K): C 178.141 178.141 178.733 -0.592 RESID 13 (K): CA 58.685 58.685 58.616 0.069 RESID 13 (K): CB 32.600 32.600 32.711 -0.111 RESID 13 (K): H 7.826 7.826 7.501 0.325 RESID 14 (K): N 116.430 116.430 116.510 -0.080 RESID 14 (K): HA 4.288 4.288 4.336 -0.048 RESID 14 (K): CA 56.651 56.651 55.776 0.875 RESID 14 (K): CB 32.979 32.979 32.947 0.032 RESID 14 (K): H 8.025 8.025 8.162 -0.137 RESID 15 (G): N 108.661 108.661 106.788 1.873 RESID 15 (G): C 174.966 174.966 175.158 -0.192 RESID 15 (G): CA 46.409 46.409 45.646 0.763 RESID 15 (G): H 7.885 7.885 8.018 -0.133 RESID 16 (K): N 117.160 117.160 118.361 -1.201 RESID 16 (K): HA 4.407 4.407 4.488 -0.081 RESID 16 (K): C 175.840 175.840 176.327 -0.487 RESID 16 (K): CA 54.744 54.744 55.109 -0.365 RESID 16 (K): CB 32.897 32.897 32.776 0.121 RESID 16 (K): H 8.299 8.299 8.158 0.141 RESID 17 (C): N 123.378 123.378 122.322 1.056 RESID 17 (C): HA 4.331 4.331 4.218 0.113 RESID 17 (C): C 172.022 172.022 173.377 -1.355 RESID 17 (C): CA 56.795 56.795 60.250 -3.455 RESID 17 (C): CB 39.930 39.930 25.377 14.553 RESID 17 (C): H 8.691 8.691 7.776 0.915 RESID 18 (K): N 121.370 121.370 126.118 -4.748 RESID 18 (K): HA 4.538 4.538 4.420 0.118 RESID 18 (K): CB 35.840 35.840 36.313 -0.473 RESID 18 (K): H 7.708 7.708 8.222 -0.514 RESID 19 (G): N 111.141 111.141 110.788 0.353 RESID 19 (G): C 174.356 174.356 173.753 0.603 RESID 19 (G): CA 45.353 45.353 46.830 -1.477 RESID 19 (G): H 9.036 9.036 8.598 0.438 RESID 20 (P): HA 4.371 4.371 4.310 0.061 RESID 20 (P): C 178.505 178.505 178.367 0.138 RESID 20 (P): CA 64.938 64.938 65.252 -0.314 RESID 20 (P): CB 32.256 32.256 31.732 0.524 RESID 21 (L): N 116.727 116.727 119.821 -3.094 RESID 21 (L): HA 4.154 4.154 4.099 0.055 RESID 21 (L): CA 56.895 56.895 57.832 -0.937 RESID 21 (L): CB 41.972 41.972 41.746 0.226 RESID 21 (L): H 7.625 7.625 7.941 -0.316 RESID 22 (K): N 118.668 118.668 119.657 -0.989 RESID 22 (K): HA 4.063 4.063 4.053 0.010 RESID 22 (K): CA 59.719 59.719 59.280 0.439 RESID 22 (K): CB 32.167 32.167 32.256 -0.089 RESID 22 (K): H 7.583 7.583 7.509 0.074 RESID 23 (L): N 116.195 116.195 120.510 -4.315 RESID 23 (L): HA 4.270 4.270 4.077 0.193 RESID 23 (L): CA 56.820 56.820 57.734 -0.914 RESID 23 (L): CB 41.944 41.944 42.268 -0.324 RESID 23 (L): H 7.330 7.330 7.709 -0.379 RESID 24 (V): N 115.225 115.225 118.892 -3.667 RESID 24 (V): HA 3.982 3.982 3.689 0.293 RESID 24 (V): CA 64.319 64.319 65.571 -1.252 RESID 24 (V): CB 33.258 33.258 32.516 0.742 RESID 24 (V): H 7.326 7.326 8.427 -1.101 RESID 25 (C): N 115.376 115.376 116.533 -1.157 RESID 25 (C): HA 4.061 4.061 4.604 -0.543 RESID 25 (C): C 174.297 174.297 174.374 -0.077 RESID 25 (C): CB 38.233 38.233 27.242 10.991 RESID 25 (C): H 8.258 8.258 8.211 0.047 RESID 26 (K): N 119.613 119.613 120.105 -0.492 RESID 26 (K): HA 4.173 4.173 4.112 0.060 RESID 26 (K): C 175.125 175.125 175.604 -0.479 RESID 26 (K): CA 56.792 56.792 56.843 -0.051 RESID 26 (K): H 7.978 7.978 7.896 0.082 N HA C CA CB H RESID 3 (P): ----- -0.136 0.035 0.739 -0.585 ----- RESID 4 (R): 2.814 0.051 ----- -1.100 0.301 -0.082 RESID 5 (K): 0.396 -0.112 1.236 0.451 0.858 0.369 RESID 6 (I): 0.997 -0.043 2.149 -0.381 -1.342 -0.179 RESID 7 (L): 0.063 0.159 1.140 -0.063 0.860 -0.261 RESID 8 (C): -2.942 0.518 ----- ----- 10.798 0.388 RESID 9 (A): 0.910 0.201 1.460 0.026 0.047 -0.100 RESID 10 (I): 0.613 -0.034 -0.158 0.253 0.347 0.778 RESID 11 (A): -1.376 -0.031 0.211 -0.179 0.338 -0.448 RESID 12 (K): -2.028 -0.019 ----- 0.420 0.184 -0.178 RESID 13 (K): 1.885 0.014 -0.592 0.069 -0.111 0.325 RESID 14 (K): -0.080 -0.048 ----- 0.875 0.032 -0.137 RESID 15 (G): 1.873 ----- -0.192 0.763 ----- -0.133 RESID 16 (K): -1.201 -0.081 -0.487 -0.365 0.121 0.141 RESID 17 (C): 1.056 0.113 -1.355 -3.455 14.553 0.915 RESID 18 (K): -4.748 0.118 ----- ----- -0.473 -0.514 RESID 19 (G): 0.353 ----- 0.603 -1.477 ----- 0.438 RESID 20 (P): ----- 0.061 0.138 -0.314 0.524 ----- RESID 21 (L): -3.094 0.055 ----- -0.937 0.226 -0.316 RESID 22 (K): -0.989 0.010 ----- 0.439 -0.089 0.074 RESID 23 (L): -4.315 0.193 ----- -0.914 -0.324 -0.379 RESID 24 (V): -3.667 0.293 ----- -1.252 0.742 -1.101 RESID 25 (C): -1.157 -0.543 -0.077 ----- 10.991 0.047 RESID 26 (K): -0.492 0.060 -0.479 -0.051 ----- 0.082 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 23 Average Difference: 0.670 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 27 Average Difference: -0.090 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 15 Average Difference: -0.242 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 22 Average Difference: 0.299 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 4.558 ppm Count: 22 Average Difference: -1.652 +/- 4.348 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 23 Average Difference: -0.004 +/- 0.442 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 120.976 1.592 RESID 2 (L): HA 4.646 4.646 4.177 0.469 RESID 2 (L): CA 53.404 53.404 54.251 -0.847 RESID 2 (L): CB 42.567 42.567 42.222 0.345 RESID 2 (L): H 8.622 8.622 8.254 0.368 RESID 3 (P): HA 4.500 4.500 4.618 -0.118 RESID 3 (P): C 177.335 177.335 177.887 -0.552 RESID 3 (P): CA 62.864 62.864 62.127 0.737 RESID 3 (P): CB 32.406 32.406 32.733 -0.328 RESID 4 (R): N 124.305 124.305 120.986 3.319 RESID 4 (R): HA 3.994 3.994 3.886 0.108 RESID 4 (R): CA 59.115 59.115 60.431 -1.316 RESID 4 (R): CB 30.298 30.298 30.022 0.276 RESID 4 (R): H 8.721 8.721 8.842 -0.121 RESID 5 (K): N 117.116 117.116 117.807 -0.691 RESID 5 (K): HA 4.048 4.048 4.130 -0.082 RESID 5 (K): C 178.657 178.657 177.576 1.081 RESID 5 (K): CA 59.163 59.163 58.692 0.471 RESID 5 (K): CB 32.635 32.635 31.665 0.970 RESID 5 (K): H 8.686 8.686 8.419 0.267 RESID 6 (I): N 119.465 119.465 119.094 0.371 RESID 6 (I): HA 4.007 4.007 4.019 -0.012 RESID 6 (I): C 180.162 180.162 177.509 2.653 RESID 6 (I): CA 62.758 62.758 63.440 -0.682 RESID 6 (I): CB 37.885 37.885 39.151 -1.266 RESID 6 (I): H 7.364 7.364 7.492 -0.128 RESID 7 (L): N 121.958 121.958 121.329 0.629 RESID 7 (L): HA 4.038 4.038 3.855 0.183 RESID 7 (L): C 179.647 179.647 178.859 0.788 RESID 7 (L): CA 58.045 58.045 58.185 -0.140 RESID 7 (L): CB 42.252 42.252 41.393 0.859 RESID 7 (L): H 8.080 8.080 8.346 -0.266 RESID 8 (C): N 115.638 115.638 118.542 -2.904 RESID 8 (C): HA 4.548 4.548 4.048 0.500 RESID 8 (C): CB 36.142 36.142 25.515 10.627 RESID 8 (C): H 8.730 8.730 8.306 0.424 RESID 9 (A): N 124.009 124.009 123.180 0.829 RESID 9 (A): HA 4.184 4.184 4.038 0.146 RESID 9 (A): C 180.836 180.836 179.507 1.329 RESID 9 (A): CA 55.477 55.477 55.147 0.330 RESID 9 (A): CB 18.171 18.171 18.465 -0.294 RESID 9 (A): H 7.736 7.736 7.681 0.055 RESID 10 (I): N 119.305 119.305 118.963 0.342 RESID 10 (I): HA 3.739 3.739 3.677 0.062 RESID 10 (I): C 177.596 177.596 178.059 -0.463 RESID 10 (I): CA 64.534 64.534 63.104 1.430 RESID 10 (I): CB 38.223 38.223 36.407 1.816 RESID 10 (I): H 8.101 8.101 7.858 0.243 RESID 11 (A): N 121.508 121.508 122.836 -1.328 RESID 11 (A): HA 3.942 3.942 4.079 -0.137 RESID 11 (A): C 179.663 179.663 179.646 0.017 RESID 11 (A): CA 55.290 55.290 55.265 0.025 RESID 11 (A): CB 18.434 18.434 18.408 0.026 RESID 11 (A): H 7.999 7.999 8.581 -0.582 RESID 12 (K): N 115.687 115.687 118.319 -2.632 RESID 12 (K): HA 4.059 4.059 4.001 0.058 RESID 12 (K): CA 59.187 59.187 59.277 -0.090 RESID 12 (K): CB 32.600 32.600 32.264 0.336 RESID 12 (K): H 8.058 8.058 7.597 0.461 RESID 13 (K): N 120.587 120.587 119.112 1.475 RESID 13 (K): HA 4.143 4.143 4.090 0.053 RESID 13 (K): C 178.141 178.141 178.769 -0.628 RESID 13 (K): CA 58.685 58.685 58.583 0.102 RESID 13 (K): CB 32.600 32.600 32.543 0.057 RESID 13 (K): H 7.826 7.826 7.591 0.235 RESID 14 (K): N 116.430 116.430 116.751 -0.321 RESID 14 (K): HA 4.288 4.288 4.358 -0.070 RESID 14 (K): CA 56.651 56.651 55.453 1.198 RESID 14 (K): CB 32.979 32.979 32.587 0.391 RESID 14 (K): H 8.025 8.025 8.173 -0.148 RESID 15 (G): N 108.661 108.661 107.338 1.323 RESID 15 (G): C 174.966 174.966 174.625 0.341 RESID 15 (G): CA 46.409 46.409 45.633 0.776 RESID 15 (G): H 7.885 7.885 7.549 0.336 RESID 16 (K): N 117.160 117.160 120.441 -3.281 RESID 16 (K): HA 4.407 4.407 4.657 -0.250 RESID 16 (K): C 175.840 175.840 174.790 1.050 RESID 16 (K): CA 54.744 54.744 55.424 -0.680 RESID 16 (K): CB 32.897 32.897 33.017 -0.120 RESID 16 (K): H 8.299 8.299 8.210 0.089 RESID 17 (C): N 123.378 123.378 121.835 1.543 RESID 17 (C): HA 4.331 4.331 4.660 -0.329 RESID 17 (C): C 172.022 172.022 172.909 -0.887 RESID 17 (C): CA 56.795 56.795 58.503 -1.708 RESID 17 (C): CB 39.930 39.930 27.461 12.469 RESID 17 (C): H 8.691 8.691 8.347 0.344 RESID 18 (K): N 121.370 121.370 124.986 -3.616 RESID 18 (K): HA 4.538 4.538 4.441 0.097 RESID 18 (K): CB 35.840 35.840 34.806 1.034 RESID 18 (K): H 7.708 7.708 8.120 -0.412 RESID 19 (G): N 111.141 111.141 109.435 1.706 RESID 19 (G): C 174.356 174.356 173.580 0.776 RESID 19 (G): CA 45.353 45.353 46.223 -0.870 RESID 19 (G): H 9.036 9.036 8.541 0.495 RESID 20 (P): HA 4.371 4.371 4.249 0.122 RESID 20 (P): C 178.505 178.505 178.265 0.240 RESID 20 (P): CA 64.938 64.938 65.463 -0.525 RESID 20 (P): CB 32.256 32.256 31.752 0.504 RESID 21 (L): N 116.727 116.727 118.233 -1.506 RESID 21 (L): HA 4.154 4.154 4.094 0.060 RESID 21 (L): CA 56.895 56.895 57.749 -0.854 RESID 21 (L): CB 41.972 41.972 41.683 0.289 RESID 21 (L): H 7.625 7.625 7.931 -0.306 RESID 22 (K): N 118.668 118.668 119.658 -0.990 RESID 22 (K): HA 4.063 4.063 4.040 0.023 RESID 22 (K): CA 59.719 59.719 59.283 0.436 RESID 22 (K): CB 32.167 32.167 32.243 -0.076 RESID 22 (K): H 7.583 7.583 7.557 0.026 RESID 23 (L): N 116.195 116.195 120.547 -4.352 RESID 23 (L): HA 4.270 4.270 4.090 0.180 RESID 23 (L): CA 56.820 56.820 57.809 -0.990 RESID 23 (L): CB 41.944 41.944 41.954 -0.010 RESID 23 (L): H 7.330 7.330 7.731 -0.401 RESID 24 (V): N 115.225 115.225 119.375 -4.150 RESID 24 (V): HA 3.982 3.982 3.780 0.202 RESID 24 (V): CA 64.319 64.319 65.681 -1.362 RESID 24 (V): CB 33.258 33.258 32.047 1.211 RESID 24 (V): H 7.326 7.326 8.413 -1.087 RESID 25 (C): N 115.376 115.376 117.265 -1.889 RESID 25 (C): HA 4.061 4.061 4.427 -0.366 RESID 25 (C): C 174.297 174.297 174.136 0.161 RESID 25 (C): CB 38.233 38.233 27.565 10.668 RESID 25 (C): H 8.258 8.258 8.247 0.011 RESID 26 (K): N 119.613 119.613 118.261 1.352 RESID 26 (K): HA 4.173 4.173 4.028 0.145 RESID 26 (K): C 175.125 175.125 175.948 -0.823 RESID 26 (K): CA 56.792 56.792 56.984 -0.192 RESID 26 (K): H 7.978 7.978 7.901 0.077 N HA C CA CB H RESID 3 (P): ----- -0.118 -0.552 0.737 -0.328 ----- RESID 4 (R): 3.319 0.108 ----- -1.316 0.276 -0.121 RESID 5 (K): -0.691 -0.082 1.081 0.471 0.970 0.267 RESID 6 (I): 0.371 -0.012 2.653 -0.682 -1.266 -0.128 RESID 7 (L): 0.629 0.183 0.788 -0.140 0.859 -0.266 RESID 8 (C): -2.904 0.500 ----- ----- 10.627 0.424 RESID 9 (A): 0.829 0.146 1.329 0.330 -0.294 0.055 RESID 10 (I): 0.342 0.062 -0.463 1.430 1.816 0.243 RESID 11 (A): -1.328 -0.137 0.017 0.025 0.026 -0.582 RESID 12 (K): -2.632 0.058 ----- -0.090 0.336 0.461 RESID 13 (K): 1.475 0.053 -0.628 0.102 0.057 0.235 RESID 14 (K): -0.321 -0.070 ----- 1.198 0.391 -0.148 RESID 15 (G): 1.323 ----- 0.341 0.776 ----- 0.336 RESID 16 (K): -3.281 -0.250 1.050 -0.680 -0.120 0.089 RESID 17 (C): 1.543 -0.329 -0.887 -1.708 12.469 0.344 RESID 18 (K): -3.616 0.097 ----- ----- 1.034 -0.412 RESID 19 (G): 1.706 ----- 0.776 -0.870 ----- 0.495 RESID 20 (P): ----- 0.122 0.240 -0.525 0.504 ----- RESID 21 (L): -1.506 0.060 ----- -0.854 0.289 -0.306 RESID 22 (K): -0.990 0.023 ----- 0.436 -0.076 0.026 RESID 23 (L): -4.352 0.180 ----- -0.990 -0.010 -0.401 RESID 24 (V): -4.150 0.202 ----- -1.362 1.211 -1.087 RESID 25 (C): -1.889 -0.366 0.161 ----- 10.668 0.011 RESID 26 (K): 1.352 0.145 -0.823 -0.192 ----- 0.077 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 23 Average Difference: 0.573 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 27 Average Difference: -0.104 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 15 Average Difference: -0.339 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.856 ppm Count: 22 Average Difference: 0.216 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 4.223 ppm Count: 22 Average Difference: -1.808 +/- 3.906 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 23 Average Difference: 0.001 +/- 0.386 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.039 0.529 RESID 2 (L): HA 4.646 4.646 4.618 0.028 RESID 2 (L): CA 53.404 53.404 53.296 0.108 RESID 2 (L): CB 42.567 42.567 44.144 -1.577 RESID 2 (L): H 8.622 8.622 8.213 0.409 RESID 3 (P): HA 4.500 4.500 4.528 -0.028 RESID 3 (P): C 177.335 177.335 177.295 0.040 RESID 3 (P): CA 62.864 62.864 62.358 0.506 RESID 3 (P): CB 32.406 32.406 32.628 -0.222 RESID 4 (R): N 124.305 124.305 123.241 1.064 RESID 4 (R): HA 3.994 3.994 3.917 0.077 RESID 4 (R): CA 59.115 59.115 60.402 -1.287 RESID 4 (R): CB 30.298 30.298 30.126 0.172 RESID 4 (R): H 8.721 8.721 8.765 -0.044 RESID 5 (K): N 117.116 117.116 119.323 -2.207 RESID 5 (K): HA 4.048 4.048 4.082 -0.034 RESID 5 (K): C 178.657 178.657 178.748 -0.091 RESID 5 (K): CA 59.163 59.163 59.318 -0.155 RESID 5 (K): CB 32.635 32.635 32.036 0.599 RESID 5 (K): H 8.686 8.686 8.264 0.422 RESID 6 (I): N 119.465 119.465 120.345 -0.880 RESID 6 (I): HA 4.007 4.007 3.814 0.193 RESID 6 (I): C 180.162 180.162 177.808 2.354 RESID 6 (I): CA 62.758 62.758 63.625 -0.867 RESID 6 (I): CB 37.885 37.885 38.042 -0.157 RESID 6 (I): H 7.364 7.364 7.423 -0.059 RESID 7 (L): N 121.958 121.958 120.616 1.342 RESID 7 (L): HA 4.038 4.038 3.828 0.210 RESID 7 (L): C 179.647 179.647 178.987 0.660 RESID 7 (L): CA 58.045 58.045 58.411 -0.366 RESID 7 (L): CB 42.252 42.252 41.347 0.905 RESID 7 (L): H 8.080 8.080 8.348 -0.268 RESID 8 (C): N 115.638 115.638 118.149 -2.511 RESID 8 (C): HA 4.548 4.548 4.027 0.521 RESID 8 (C): CB 36.142 36.142 25.593 10.549 RESID 8 (C): H 8.730 8.730 8.458 0.272 RESID 9 (A): N 124.009 124.009 123.068 0.941 RESID 9 (A): HA 4.184 4.184 3.999 0.185 RESID 9 (A): C 180.836 180.836 179.648 1.188 RESID 9 (A): CA 55.477 55.477 55.152 0.325 RESID 9 (A): CB 18.171 18.171 18.311 -0.140 RESID 9 (A): H 7.736 7.736 7.443 0.293 RESID 10 (I): N 119.305 119.305 118.244 1.061 RESID 10 (I): HA 3.739 3.739 3.750 -0.011 RESID 10 (I): C 177.596 177.596 177.684 -0.088 RESID 10 (I): CA 64.534 64.534 64.609 -0.075 RESID 10 (I): CB 38.223 38.223 37.884 0.339 RESID 10 (I): H 8.101 8.101 7.655 0.446 RESID 11 (A): N 121.508 121.508 123.364 -1.856 RESID 11 (A): HA 3.942 3.942 3.982 -0.040 RESID 11 (A): C 179.663 179.663 179.633 0.030 RESID 11 (A): CA 55.290 55.290 55.640 -0.350 RESID 11 (A): CB 18.434 18.434 18.190 0.244 RESID 11 (A): H 7.999 7.999 8.583 -0.584 RESID 12 (K): N 115.687 115.687 117.965 -2.278 RESID 12 (K): HA 4.059 4.059 4.007 0.052 RESID 12 (K): CA 59.187 59.187 58.796 0.391 RESID 12 (K): CB 32.600 32.600 32.090 0.510 RESID 12 (K): H 8.058 8.058 7.683 0.375 RESID 13 (K): N 120.587 120.587 119.416 1.171 RESID 13 (K): HA 4.143 4.143 4.128 0.015 RESID 13 (K): C 178.141 178.141 178.756 -0.615 RESID 13 (K): CA 58.685 58.685 58.702 -0.017 RESID 13 (K): CB 32.600 32.600 32.689 -0.089 RESID 13 (K): H 7.826 7.826 7.490 0.336 RESID 14 (K): N 116.430 116.430 116.363 0.067 RESID 14 (K): HA 4.288 4.288 4.410 -0.122 RESID 14 (K): CA 56.651 56.651 55.123 1.528 RESID 14 (K): CB 32.979 32.979 33.267 -0.287 RESID 14 (K): H 8.025 8.025 8.220 -0.195 RESID 15 (G): N 108.661 108.661 107.136 1.525 RESID 15 (G): C 174.966 174.966 174.934 0.032 RESID 15 (G): CA 46.409 46.409 46.127 0.283 RESID 15 (G): H 7.885 7.885 8.063 -0.178 RESID 16 (K): N 117.160 117.160 118.402 -1.242 RESID 16 (K): HA 4.407 4.407 4.511 -0.104 RESID 16 (K): C 175.840 175.840 175.965 -0.125 RESID 16 (K): CA 54.744 54.744 55.029 -0.285 RESID 16 (K): CB 32.897 32.897 32.694 0.203 RESID 16 (K): H 8.299 8.299 8.078 0.221 RESID 17 (C): N 123.378 123.378 121.378 2.000 RESID 17 (C): HA 4.331 4.331 4.291 0.040 RESID 17 (C): C 172.022 172.022 173.322 -1.300 RESID 17 (C): CA 56.795 56.795 59.703 -2.909 RESID 17 (C): CB 39.930 39.930 25.633 14.297 RESID 17 (C): H 8.691 8.691 8.023 0.668 RESID 18 (K): N 121.370 121.370 125.004 -3.634 RESID 18 (K): HA 4.538 4.538 4.431 0.107 RESID 18 (K): CB 35.840 35.840 34.608 1.232 RESID 18 (K): H 7.708 7.708 8.206 -0.498 RESID 19 (G): N 111.141 111.141 109.181 1.960 RESID 19 (G): C 174.356 174.356 173.596 0.760 RESID 19 (G): CA 45.353 45.353 45.917 -0.564 RESID 19 (G): H 9.036 9.036 8.522 0.514 RESID 20 (P): HA 4.371 4.371 4.257 0.114 RESID 20 (P): C 178.505 178.505 178.115 0.390 RESID 20 (P): CA 64.938 64.938 65.232 -0.294 RESID 20 (P): CB 32.256 32.256 31.786 0.470 RESID 21 (L): N 116.727 116.727 118.132 -1.405 RESID 21 (L): HA 4.154 4.154 4.099 0.055 RESID 21 (L): CA 56.895 56.895 57.592 -0.697 RESID 21 (L): CB 41.972 41.972 41.680 0.292 RESID 21 (L): H 7.625 7.625 7.932 -0.307 RESID 22 (K): N 118.668 118.668 119.463 -0.795 RESID 22 (K): HA 4.063 4.063 4.017 0.046 RESID 22 (K): CA 59.719 59.719 59.514 0.205 RESID 22 (K): CB 32.167 32.167 32.110 0.057 RESID 22 (K): H 7.583 7.583 7.425 0.158 RESID 23 (L): N 116.195 116.195 119.366 -3.171 RESID 23 (L): HA 4.270 4.270 4.169 0.101 RESID 23 (L): CA 56.820 56.820 57.617 -0.797 RESID 23 (L): CB 41.944 41.944 41.885 0.059 RESID 23 (L): H 7.330 7.330 7.424 -0.094 RESID 24 (V): N 115.225 115.225 119.068 -3.843 RESID 24 (V): HA 3.982 3.982 3.688 0.294 RESID 24 (V): CA 64.319 64.319 65.823 -1.504 RESID 24 (V): CB 33.258 33.258 32.467 0.791 RESID 24 (V): H 7.326 7.326 8.277 -0.951 RESID 25 (C): N 115.376 115.376 117.548 -2.172 RESID 25 (C): HA 4.061 4.061 4.545 -0.484 RESID 25 (C): C 174.297 174.297 174.133 0.164 RESID 25 (C): CB 38.233 38.233 27.235 10.998 RESID 25 (C): H 8.258 8.258 8.405 -0.147 RESID 26 (K): N 119.613 119.613 119.317 0.296 RESID 26 (K): HA 4.173 4.173 3.983 0.190 RESID 26 (K): C 175.125 175.125 175.076 0.049 RESID 26 (K): CA 56.792 56.792 57.158 -0.366 RESID 26 (K): H 7.978 7.978 7.872 0.106 N HA C CA CB H RESID 3 (P): ----- -0.028 0.040 0.506 -0.222 ----- RESID 4 (R): 1.064 0.077 ----- -1.287 0.172 -0.044 RESID 5 (K): -2.207 -0.034 -0.091 -0.155 0.599 0.422 RESID 6 (I): -0.880 0.193 2.354 -0.867 -0.157 -0.059 RESID 7 (L): 1.342 0.210 0.660 -0.366 0.905 -0.268 RESID 8 (C): -2.511 0.521 ----- ----- 10.549 0.272 RESID 9 (A): 0.941 0.185 1.188 0.325 -0.140 0.293 RESID 10 (I): 1.061 -0.011 -0.088 -0.075 0.339 0.446 RESID 11 (A): -1.856 -0.040 0.030 -0.350 0.244 -0.584 RESID 12 (K): -2.278 0.052 ----- 0.391 0.510 0.375 RESID 13 (K): 1.171 0.015 -0.615 -0.017 -0.089 0.336 RESID 14 (K): 0.067 -0.122 ----- 1.528 -0.287 -0.195 RESID 15 (G): 1.525 ----- 0.032 0.283 ----- -0.178 RESID 16 (K): -1.242 -0.104 -0.125 -0.285 0.203 0.221 RESID 17 (C): 2.000 0.040 -1.300 -2.909 14.297 0.668 RESID 18 (K): -3.634 0.107 ----- ----- 1.232 -0.498 RESID 19 (G): 1.960 ----- 0.760 -0.564 ----- 0.514 RESID 20 (P): ----- 0.114 0.390 -0.294 0.470 ----- RESID 21 (L): -1.405 0.055 ----- -0.697 0.292 -0.307 RESID 22 (K): -0.795 0.046 ----- 0.205 0.057 0.158 RESID 23 (L): -3.171 0.101 ----- -0.797 0.059 -0.094 RESID 24 (V): -3.843 0.294 ----- -1.504 0.791 -0.951 RESID 25 (C): -2.172 -0.484 0.164 ----- 10.998 -0.147 RESID 26 (K): 0.296 0.190 0.049 -0.366 ----- 0.106 DATA CS_STAT_INFO N RMS: 1.915 ppm Count: 23 Average Difference: 0.610 +/- 1.856 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 27 Average Difference: -0.115 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 15 Average Difference: -0.230 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 22 Average Difference: 0.327 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 4.490 ppm Count: 22 Average Difference: -1.784 +/- 4.217 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 23 Average Difference: -0.039 +/- 0.398 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.620 -1.052 RESID 2 (L): HA 4.646 4.646 4.485 0.161 RESID 2 (L): CA 53.404 53.404 53.801 -0.397 RESID 2 (L): CB 42.567 42.567 42.234 0.333 RESID 2 (L): H 8.622 8.622 8.206 0.416 RESID 3 (P): HA 4.500 4.500 4.720 -0.220 RESID 3 (P): C 177.335 177.335 177.501 -0.166 RESID 3 (P): CA 62.864 62.864 61.936 0.928 RESID 3 (P): CB 32.406 32.406 33.006 -0.600 RESID 4 (R): N 124.305 124.305 120.950 3.355 RESID 4 (R): HA 3.994 3.994 3.929 0.065 RESID 4 (R): CA 59.115 59.115 59.416 -0.301 RESID 4 (R): CB 30.298 30.298 29.869 0.429 RESID 4 (R): H 8.721 8.721 8.812 -0.091 RESID 5 (K): N 117.116 117.116 118.268 -1.152 RESID 5 (K): HA 4.048 4.048 4.165 -0.117 RESID 5 (K): C 178.657 178.657 178.258 0.399 RESID 5 (K): CA 59.163 59.163 58.301 0.862 RESID 5 (K): CB 32.635 32.635 31.785 0.850 RESID 5 (K): H 8.686 8.686 8.216 0.470 RESID 6 (I): N 119.465 119.465 119.689 -0.224 RESID 6 (I): HA 4.007 4.007 3.918 0.089 RESID 6 (I): C 180.162 180.162 178.461 1.701 RESID 6 (I): CA 62.758 62.758 62.959 -0.201 RESID 6 (I): CB 37.885 37.885 38.384 -0.499 RESID 6 (I): H 7.364 7.364 7.484 -0.120 RESID 7 (L): N 121.958 121.958 121.082 0.876 RESID 7 (L): HA 4.038 4.038 3.896 0.142 RESID 7 (L): C 179.647 179.647 178.521 1.126 RESID 7 (L): CA 58.045 58.045 57.866 0.179 RESID 7 (L): CB 42.252 42.252 41.131 1.121 RESID 7 (L): H 8.080 8.080 8.334 -0.254 RESID 8 (C): N 115.638 115.638 117.732 -2.094 RESID 8 (C): HA 4.548 4.548 4.131 0.417 RESID 8 (C): CB 36.142 36.142 25.052 11.090 RESID 8 (C): H 8.730 8.730 7.913 0.817 RESID 9 (A): N 124.009 124.009 122.857 1.152 RESID 9 (A): HA 4.184 4.184 4.149 0.035 RESID 9 (A): C 180.836 180.836 179.303 1.533 RESID 9 (A): CA 55.477 55.477 54.995 0.482 RESID 9 (A): CB 18.171 18.171 18.497 -0.327 RESID 9 (A): H 7.736 7.736 7.493 0.243 RESID 10 (I): N 119.305 119.305 119.034 0.271 RESID 10 (I): HA 3.739 3.739 3.705 0.034 RESID 10 (I): C 177.596 177.596 177.767 -0.171 RESID 10 (I): CA 64.534 64.534 64.812 -0.278 RESID 10 (I): CB 38.223 38.223 37.906 0.317 RESID 10 (I): H 8.101 8.101 7.307 0.794 RESID 11 (A): N 121.508 121.508 122.498 -0.990 RESID 11 (A): HA 3.942 3.942 4.118 -0.176 RESID 11 (A): C 179.663 179.663 179.153 0.510 RESID 11 (A): CA 55.290 55.290 55.362 -0.072 RESID 11 (A): CB 18.434 18.434 18.459 -0.025 RESID 11 (A): H 7.999 7.999 8.672 -0.673 RESID 12 (K): N 115.687 115.687 117.751 -2.064 RESID 12 (K): HA 4.059 4.059 4.000 0.059 RESID 12 (K): CA 59.187 59.187 59.138 0.049 RESID 12 (K): CB 32.600 32.600 32.332 0.268 RESID 12 (K): H 8.058 8.058 8.025 0.033 RESID 13 (K): N 120.587 120.587 120.456 0.131 RESID 13 (K): HA 4.143 4.143 4.088 0.055 RESID 13 (K): C 178.141 178.141 178.635 -0.494 RESID 13 (K): CA 58.685 58.685 58.810 -0.125 RESID 13 (K): CB 32.600 32.600 32.560 0.040 RESID 13 (K): H 7.826 7.826 7.536 0.290 RESID 14 (K): N 116.430 116.430 115.797 0.633 RESID 14 (K): HA 4.288 4.288 4.342 -0.054 RESID 14 (K): CA 56.651 56.651 55.617 1.034 RESID 14 (K): CB 32.979 32.979 32.990 -0.011 RESID 14 (K): H 8.025 8.025 8.099 -0.074 RESID 15 (G): N 108.661 108.661 107.652 1.009 RESID 15 (G): C 174.966 174.966 174.016 0.950 RESID 15 (G): CA 46.409 46.409 45.353 1.056 RESID 15 (G): H 7.885 7.885 7.785 0.100 RESID 16 (K): N 117.160 117.160 120.666 -3.506 RESID 16 (K): HA 4.407 4.407 4.663 -0.256 RESID 16 (K): C 175.840 175.840 174.350 1.490 RESID 16 (K): CA 54.744 54.744 55.529 -0.785 RESID 16 (K): CB 32.897 32.897 33.955 -1.058 RESID 16 (K): H 8.299 8.299 8.187 0.112 RESID 17 (C): N 123.378 123.378 124.287 -0.909 RESID 17 (C): HA 4.331 4.331 4.644 -0.313 RESID 17 (C): C 172.022 172.022 172.870 -0.848 RESID 17 (C): CA 56.795 56.795 58.817 -2.022 RESID 17 (C): CB 39.930 39.930 27.416 12.514 RESID 17 (C): H 8.691 8.691 8.707 -0.016 RESID 18 (K): N 121.370 121.370 125.994 -4.624 RESID 18 (K): HA 4.538 4.538 4.450 0.088 RESID 18 (K): CB 35.840 35.840 36.098 -0.258 RESID 18 (K): H 7.708 7.708 8.287 -0.579 RESID 19 (G): N 111.141 111.141 110.363 0.778 RESID 19 (G): C 174.356 174.356 173.471 0.885 RESID 19 (G): CA 45.353 45.353 46.250 -0.897 RESID 19 (G): H 9.036 9.036 8.485 0.551 RESID 20 (P): HA 4.371 4.371 4.244 0.127 RESID 20 (P): C 178.505 178.505 177.931 0.574 RESID 20 (P): CA 64.938 64.938 65.191 -0.253 RESID 20 (P): CB 32.256 32.256 31.813 0.443 RESID 21 (L): N 116.727 116.727 117.783 -1.056 RESID 21 (L): HA 4.154 4.154 4.097 0.057 RESID 21 (L): CA 56.895 56.895 57.704 -0.809 RESID 21 (L): CB 41.972 41.972 41.679 0.293 RESID 21 (L): H 7.625 7.625 7.857 -0.232 RESID 22 (K): N 118.668 118.668 119.690 -1.022 RESID 22 (K): HA 4.063 4.063 4.024 0.039 RESID 22 (K): CA 59.719 59.719 58.831 0.888 RESID 22 (K): CB 32.167 32.167 31.683 0.484 RESID 22 (K): H 7.583 7.583 7.476 0.107 RESID 23 (L): N 116.195 116.195 117.136 -0.941 RESID 23 (L): HA 4.270 4.270 4.241 0.029 RESID 23 (L): CA 56.820 56.820 57.253 -0.433 RESID 23 (L): CB 41.944 41.944 41.792 0.152 RESID 23 (L): H 7.330 7.330 7.495 -0.165 RESID 24 (V): N 115.225 115.225 117.536 -2.311 RESID 24 (V): HA 3.982 3.982 3.927 0.055 RESID 24 (V): CA 64.319 64.319 64.947 -0.628 RESID 24 (V): CB 33.258 33.258 32.525 0.733 RESID 24 (V): H 7.326 7.326 7.480 -0.154 RESID 25 (C): N 115.376 115.376 116.614 -1.238 RESID 25 (C): HA 4.061 4.061 4.693 -0.632 RESID 25 (C): C 174.297 174.297 174.456 -0.159 RESID 25 (C): CB 38.233 38.233 28.161 10.072 RESID 25 (C): H 8.258 8.258 8.453 -0.195 RESID 26 (K): N 119.613 119.613 117.267 2.346 RESID 26 (K): HA 4.173 4.173 3.985 0.188 RESID 26 (K): C 175.125 175.125 175.783 -0.658 RESID 26 (K): CA 56.792 56.792 56.966 -0.174 RESID 26 (K): H 7.978 7.978 8.013 -0.035 N HA C CA CB H RESID 3 (P): ----- -0.220 -0.166 0.928 -0.600 ----- RESID 4 (R): 3.355 0.065 ----- -0.301 0.429 -0.091 RESID 5 (K): -1.152 -0.117 0.399 0.862 0.850 0.470 RESID 6 (I): -0.224 0.089 1.701 -0.201 -0.499 -0.120 RESID 7 (L): 0.876 0.142 1.126 0.179 1.121 -0.254 RESID 8 (C): -2.094 0.417 ----- ----- 11.090 0.817 RESID 9 (A): 1.152 0.035 1.533 0.482 -0.327 0.243 RESID 10 (I): 0.271 0.034 -0.171 -0.278 0.317 0.794 RESID 11 (A): -0.990 -0.176 0.510 -0.072 -0.025 -0.673 RESID 12 (K): -2.064 0.059 ----- 0.049 0.268 0.033 RESID 13 (K): 0.131 0.055 -0.494 -0.125 0.040 0.290 RESID 14 (K): 0.633 -0.054 ----- 1.034 -0.011 -0.074 RESID 15 (G): 1.009 ----- 0.950 1.056 ----- 0.100 RESID 16 (K): -3.506 -0.256 1.490 -0.785 -1.058 0.112 RESID 17 (C): -0.909 -0.313 -0.848 -2.022 12.514 -0.016 RESID 18 (K): -4.624 0.088 ----- ----- -0.258 -0.579 RESID 19 (G): 0.778 ----- 0.885 -0.897 ----- 0.551 RESID 20 (P): ----- 0.127 0.574 -0.253 0.443 ----- RESID 21 (L): -1.056 0.057 ----- -0.809 0.293 -0.232 RESID 22 (K): -1.022 0.039 ----- 0.888 0.484 0.107 RESID 23 (L): -0.941 0.029 ----- -0.433 0.152 -0.165 RESID 24 (V): -2.311 0.055 ----- -0.628 0.733 -0.154 RESID 25 (C): -1.238 -0.632 -0.159 ----- 10.072 -0.195 RESID 26 (K): 2.346 0.188 -0.658 -0.174 ----- -0.035 DATA CS_STAT_INFO N RMS: 1.836 ppm Count: 23 Average Difference: 0.549 +/- 1.791 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 27 Average Difference: -0.062 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 15 Average Difference: -0.445 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.741 ppm Count: 22 Average Difference: 0.086 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 4.191 ppm Count: 22 Average Difference: -1.653 +/- 3.942 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 23 Average Difference: -0.059 +/- 0.376 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.206 -0.638 RESID 2 (L): HA 4.646 4.646 4.533 0.113 RESID 2 (L): CA 53.404 53.404 53.743 -0.340 RESID 2 (L): CB 42.567 42.567 41.882 0.685 RESID 2 (L): H 8.622 8.622 8.255 0.367 RESID 3 (P): HA 4.500 4.500 4.667 -0.167 RESID 3 (P): C 177.335 177.335 177.539 -0.204 RESID 3 (P): CA 62.864 62.864 62.039 0.825 RESID 3 (P): CB 32.406 32.406 32.699 -0.293 RESID 4 (R): N 124.305 124.305 121.866 2.439 RESID 4 (R): HA 3.994 3.994 3.947 0.047 RESID 4 (R): CA 59.115 59.115 59.532 -0.417 RESID 4 (R): CB 30.298 30.298 29.701 0.598 RESID 4 (R): H 8.721 8.721 8.798 -0.077 RESID 5 (K): N 117.116 117.116 118.205 -1.089 RESID 5 (K): HA 4.048 4.048 4.155 -0.107 RESID 5 (K): C 178.657 178.657 177.585 1.072 RESID 5 (K): CA 59.163 59.163 58.540 0.623 RESID 5 (K): CB 32.635 32.635 31.764 0.871 RESID 5 (K): H 8.686 8.686 8.352 0.334 RESID 6 (I): N 119.465 119.465 119.036 0.429 RESID 6 (I): HA 4.007 4.007 4.003 0.004 RESID 6 (I): C 180.162 180.162 177.546 2.616 RESID 6 (I): CA 62.758 62.758 63.492 -0.734 RESID 6 (I): CB 37.885 37.885 39.076 -1.191 RESID 6 (I): H 7.364 7.364 7.574 -0.210 RESID 7 (L): N 121.958 121.958 121.006 0.952 RESID 7 (L): HA 4.038 4.038 3.892 0.146 RESID 7 (L): C 179.647 179.647 178.690 0.957 RESID 7 (L): CA 58.045 58.045 57.929 0.116 RESID 7 (L): CB 42.252 42.252 41.286 0.966 RESID 7 (L): H 8.080 8.080 8.296 -0.216 RESID 8 (C): N 115.638 115.638 118.950 -3.312 RESID 8 (C): HA 4.548 4.548 4.037 0.511 RESID 8 (C): CB 36.142 36.142 25.462 10.680 RESID 8 (C): H 8.730 8.730 8.190 0.540 RESID 9 (A): N 124.009 124.009 123.148 0.861 RESID 9 (A): HA 4.184 4.184 4.024 0.160 RESID 9 (A): C 180.836 180.836 179.489 1.347 RESID 9 (A): CA 55.477 55.477 55.243 0.234 RESID 9 (A): CB 18.171 18.171 18.455 -0.284 RESID 9 (A): H 7.736 7.736 7.656 0.080 RESID 10 (I): N 119.305 119.305 118.930 0.375 RESID 10 (I): HA 3.739 3.739 3.680 0.059 RESID 10 (I): C 177.596 177.596 178.077 -0.481 RESID 10 (I): CA 64.534 64.534 62.916 1.618 RESID 10 (I): CB 38.223 38.223 36.319 1.904 RESID 10 (I): H 8.101 8.101 7.509 0.592 RESID 11 (A): N 121.508 121.508 123.255 -1.747 RESID 11 (A): HA 3.942 3.942 4.106 -0.164 RESID 11 (A): C 179.663 179.663 179.738 -0.075 RESID 11 (A): CA 55.290 55.290 55.319 -0.029 RESID 11 (A): CB 18.434 18.434 18.537 -0.103 RESID 11 (A): H 7.999 7.999 8.625 -0.626 RESID 12 (K): N 115.687 115.687 116.931 -1.244 RESID 12 (K): HA 4.059 4.059 4.089 -0.030 RESID 12 (K): CA 59.187 59.187 58.855 0.332 RESID 12 (K): CB 32.600 32.600 32.492 0.108 RESID 12 (K): H 8.058 8.058 7.611 0.447 RESID 13 (K): N 120.587 120.587 119.829 0.758 RESID 13 (K): HA 4.143 4.143 4.146 -0.003 RESID 13 (K): C 178.141 178.141 178.555 -0.414 RESID 13 (K): CA 58.685 58.685 58.576 0.109 RESID 13 (K): CB 32.600 32.600 32.627 -0.027 RESID 13 (K): H 7.826 7.826 7.751 0.075 RESID 14 (K): N 116.430 116.430 116.823 -0.393 RESID 14 (K): HA 4.288 4.288 4.317 -0.029 RESID 14 (K): CA 56.651 56.651 55.759 0.892 RESID 14 (K): CB 32.979 32.979 32.675 0.304 RESID 14 (K): H 8.025 8.025 8.208 -0.183 RESID 15 (G): N 108.661 108.661 107.549 1.112 RESID 15 (G): C 174.966 174.966 173.973 0.993 RESID 15 (G): CA 46.409 46.409 45.350 1.059 RESID 15 (G): H 7.885 7.885 7.795 0.090 RESID 16 (K): N 117.160 117.160 120.747 -3.587 RESID 16 (K): HA 4.407 4.407 4.681 -0.274 RESID 16 (K): C 175.840 175.840 174.317 1.523 RESID 16 (K): CA 54.744 54.744 55.616 -0.872 RESID 16 (K): CB 32.897 32.897 34.032 -1.135 RESID 16 (K): H 8.299 8.299 8.071 0.228 RESID 17 (C): N 123.378 123.378 123.785 -0.407 RESID 17 (C): HA 4.331 4.331 4.712 -0.381 RESID 17 (C): C 172.022 172.022 172.158 -0.136 RESID 17 (C): CA 56.795 56.795 58.996 -2.201 RESID 17 (C): CB 39.930 39.930 28.708 11.222 RESID 17 (C): H 8.691 8.691 8.737 -0.046 RESID 18 (K): N 121.370 121.370 124.182 -2.812 RESID 18 (K): HA 4.538 4.538 4.457 0.081 RESID 18 (K): CB 35.840 35.840 35.483 0.357 RESID 18 (K): H 7.708 7.708 7.950 -0.242 RESID 19 (G): N 111.141 111.141 110.141 1.000 RESID 19 (G): C 174.356 174.356 173.769 0.587 RESID 19 (G): CA 45.353 45.353 46.459 -1.106 RESID 19 (G): H 9.036 9.036 8.638 0.398 RESID 20 (P): HA 4.371 4.371 4.325 0.046 RESID 20 (P): C 178.505 178.505 178.311 0.194 RESID 20 (P): CA 64.938 64.938 65.403 -0.465 RESID 20 (P): CB 32.256 32.256 31.703 0.553 RESID 21 (L): N 116.727 116.727 119.498 -2.771 RESID 21 (L): HA 4.154 4.154 4.111 0.043 RESID 21 (L): CA 56.895 56.895 57.355 -0.460 RESID 21 (L): CB 41.972 41.972 41.044 0.928 RESID 21 (L): H 7.625 7.625 7.996 -0.371 RESID 22 (K): N 118.668 118.668 119.974 -1.306 RESID 22 (K): HA 4.063 4.063 4.046 0.017 RESID 22 (K): CA 59.719 59.719 58.732 0.987 RESID 22 (K): CB 32.167 32.167 31.866 0.300 RESID 22 (K): H 7.583 7.583 7.382 0.201 RESID 23 (L): N 116.195 116.195 119.362 -3.167 RESID 23 (L): HA 4.270 4.270 4.108 0.162 RESID 23 (L): CA 56.820 56.820 57.608 -0.788 RESID 23 (L): CB 41.944 41.944 41.980 -0.036 RESID 23 (L): H 7.330 7.330 7.647 -0.317 RESID 24 (V): N 115.225 115.225 116.832 -1.607 RESID 24 (V): HA 3.982 3.982 3.814 0.168 RESID 24 (V): CA 64.319 64.319 65.784 -1.465 RESID 24 (V): CB 33.258 33.258 31.793 1.465 RESID 24 (V): H 7.326 7.326 8.044 -0.718 RESID 25 (C): N 115.376 115.376 116.137 -0.761 RESID 25 (C): HA 4.061 4.061 4.557 -0.496 RESID 25 (C): C 174.297 174.297 173.819 0.478 RESID 25 (C): CB 38.233 38.233 27.855 10.378 RESID 25 (C): H 8.258 8.258 8.303 -0.045 RESID 26 (K): N 119.613 119.613 118.561 1.052 RESID 26 (K): HA 4.173 4.173 3.984 0.189 RESID 26 (K): C 175.125 175.125 175.567 -0.442 RESID 26 (K): CA 56.792 56.792 57.066 -0.274 RESID 26 (K): H 7.978 7.978 7.936 0.042 N HA C CA CB H RESID 3 (P): ----- -0.167 -0.204 0.825 -0.293 ----- RESID 4 (R): 2.439 0.047 ----- -0.417 0.598 -0.077 RESID 5 (K): -1.089 -0.107 1.072 0.623 0.871 0.334 RESID 6 (I): 0.429 0.004 2.616 -0.734 -1.191 -0.210 RESID 7 (L): 0.952 0.146 0.957 0.116 0.966 -0.216 RESID 8 (C): -3.312 0.511 ----- ----- 10.680 0.540 RESID 9 (A): 0.861 0.160 1.347 0.234 -0.284 0.080 RESID 10 (I): 0.375 0.059 -0.481 1.618 1.904 0.592 RESID 11 (A): -1.747 -0.164 -0.075 -0.029 -0.103 -0.626 RESID 12 (K): -1.244 -0.030 ----- 0.332 0.108 0.447 RESID 13 (K): 0.758 -0.003 -0.414 0.109 -0.027 0.075 RESID 14 (K): -0.393 -0.029 ----- 0.892 0.304 -0.183 RESID 15 (G): 1.112 ----- 0.993 1.059 ----- 0.090 RESID 16 (K): -3.587 -0.274 1.523 -0.872 -1.135 0.228 RESID 17 (C): -0.407 -0.381 -0.136 -2.201 11.222 -0.046 RESID 18 (K): -2.812 0.081 ----- ----- 0.357 -0.242 RESID 19 (G): 1.000 ----- 0.587 -1.106 ----- 0.398 RESID 20 (P): ----- 0.046 0.194 -0.465 0.553 ----- RESID 21 (L): -2.771 0.043 ----- -0.460 0.928 -0.371 RESID 22 (K): -1.306 0.017 ----- 0.987 0.300 0.201 RESID 23 (L): -3.167 0.162 ----- -0.788 -0.036 -0.317 RESID 24 (V): -1.607 0.168 ----- -1.465 1.465 -0.718 RESID 25 (C): -0.761 -0.496 0.478 ----- 10.378 -0.045 RESID 26 (K): 1.052 0.189 -0.442 -0.274 ----- 0.042 DATA CS_STAT_INFO N RMS: 1.778 ppm Count: 23 Average Difference: 0.690 +/- 1.675 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 27 Average Difference: -0.071 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 15 Average Difference: -0.534 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 22 Average Difference: 0.107 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 4.047 ppm Count: 22 Average Difference: -1.739 +/- 3.741 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 23 Average Difference: -0.015 +/- 0.350 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.660 -1.092 RESID 2 (L): HA 4.646 4.646 4.481 0.165 RESID 2 (L): CA 53.404 53.404 53.773 -0.369 RESID 2 (L): CB 42.567 42.567 42.183 0.384 RESID 2 (L): H 8.622 8.622 8.207 0.415 RESID 3 (P): HA 4.500 4.500 4.603 -0.103 RESID 3 (P): C 177.335 177.335 177.932 -0.597 RESID 3 (P): CA 62.864 62.864 62.184 0.680 RESID 3 (P): CB 32.406 32.406 32.959 -0.554 RESID 4 (R): N 124.305 124.305 121.363 2.942 RESID 4 (R): HA 3.994 3.994 3.882 0.112 RESID 4 (R): CA 59.115 59.115 60.353 -1.238 RESID 4 (R): CB 30.298 30.298 30.130 0.168 RESID 4 (R): H 8.721 8.721 8.839 -0.119 RESID 5 (K): N 117.116 117.116 116.617 0.499 RESID 5 (K): HA 4.048 4.048 4.166 -0.118 RESID 5 (K): C 178.657 178.657 177.899 0.758 RESID 5 (K): CA 59.163 59.163 58.715 0.448 RESID 5 (K): CB 32.635 32.635 31.765 0.870 RESID 5 (K): H 8.686 8.686 8.229 0.457 RESID 6 (I): N 119.465 119.465 119.879 -0.414 RESID 6 (I): HA 4.007 4.007 3.983 0.024 RESID 6 (I): C 180.162 180.162 178.019 2.143 RESID 6 (I): CA 62.758 62.758 62.958 -0.200 RESID 6 (I): CB 37.885 37.885 38.240 -0.355 RESID 6 (I): H 7.364 7.364 7.506 -0.142 RESID 7 (L): N 121.958 121.958 122.197 -0.239 RESID 7 (L): HA 4.038 4.038 4.005 0.033 RESID 7 (L): C 179.647 179.647 178.362 1.285 RESID 7 (L): CA 58.045 58.045 57.611 0.434 RESID 7 (L): CB 42.252 42.252 41.464 0.788 RESID 7 (L): H 8.080 8.080 8.455 -0.375 RESID 8 (C): N 115.638 115.638 118.979 -3.341 RESID 8 (C): HA 4.548 4.548 3.980 0.568 RESID 8 (C): CB 36.142 36.142 25.118 11.024 RESID 8 (C): H 8.730 8.730 8.210 0.520 RESID 9 (A): N 124.009 124.009 122.445 1.564 RESID 9 (A): HA 4.184 4.184 3.994 0.190 RESID 9 (A): C 180.836 180.836 179.325 1.511 RESID 9 (A): CA 55.477 55.477 55.249 0.228 RESID 9 (A): CB 18.171 18.171 18.253 -0.082 RESID 9 (A): H 7.736 7.736 7.936 -0.200 RESID 10 (I): N 119.305 119.305 118.358 0.947 RESID 10 (I): HA 3.739 3.739 3.804 -0.065 RESID 10 (I): C 177.596 177.596 177.703 -0.107 RESID 10 (I): CA 64.534 64.534 63.963 0.571 RESID 10 (I): CB 38.223 38.223 37.997 0.226 RESID 10 (I): H 8.101 8.101 7.402 0.699 RESID 11 (A): N 121.508 121.508 123.140 -1.632 RESID 11 (A): HA 3.942 3.942 3.882 0.060 RESID 11 (A): C 179.663 179.663 179.122 0.541 RESID 11 (A): CA 55.290 55.290 55.674 -0.384 RESID 11 (A): CB 18.434 18.434 18.119 0.316 RESID 11 (A): H 7.999 7.999 8.488 -0.489 RESID 12 (K): N 115.687 115.687 116.210 -0.523 RESID 12 (K): HA 4.059 4.059 4.181 -0.122 RESID 12 (K): CA 59.187 59.187 58.341 0.846 RESID 12 (K): CB 32.600 32.600 32.599 0.001 RESID 12 (K): H 8.058 8.058 7.974 0.084 RESID 13 (K): N 120.587 120.587 118.634 1.953 RESID 13 (K): HA 4.143 4.143 4.184 -0.041 RESID 13 (K): C 178.141 178.141 178.363 -0.222 RESID 13 (K): CA 58.685 58.685 58.473 0.212 RESID 13 (K): CB 32.600 32.600 32.816 -0.216 RESID 13 (K): H 7.826 7.826 7.524 0.302 RESID 14 (K): N 116.430 116.430 116.762 -0.332 RESID 14 (K): HA 4.288 4.288 4.351 -0.063 RESID 14 (K): CA 56.651 56.651 55.879 0.772 RESID 14 (K): CB 32.979 32.979 32.964 0.015 RESID 14 (K): H 8.025 8.025 7.837 0.188 RESID 15 (G): N 108.661 108.661 107.748 0.913 RESID 15 (G): C 174.966 174.966 174.996 -0.030 RESID 15 (G): CA 46.409 46.409 45.624 0.785 RESID 15 (G): H 7.885 7.885 7.908 -0.023 RESID 16 (K): N 117.160 117.160 117.924 -0.764 RESID 16 (K): HA 4.407 4.407 4.521 -0.114 RESID 16 (K): C 175.840 175.840 176.472 -0.632 RESID 16 (K): CA 54.744 54.744 55.038 -0.294 RESID 16 (K): CB 32.897 32.897 32.463 0.434 RESID 16 (K): H 8.299 8.299 8.203 0.096 RESID 17 (C): N 123.378 123.378 120.909 2.469 RESID 17 (C): HA 4.331 4.331 4.405 -0.074 RESID 17 (C): C 172.022 172.022 173.770 -1.748 RESID 17 (C): CA 56.795 56.795 59.656 -2.861 RESID 17 (C): CB 39.930 39.930 25.116 14.814 RESID 17 (C): H 8.691 8.691 7.809 0.882 RESID 18 (K): N 121.370 121.370 126.955 -5.585 RESID 18 (K): HA 4.538 4.538 4.509 0.029 RESID 18 (K): CB 35.840 35.840 34.128 1.712 RESID 18 (K): H 7.708 7.708 8.370 -0.662 RESID 19 (G): N 111.141 111.141 108.884 2.257 RESID 19 (G): C 174.356 174.356 173.671 0.685 RESID 19 (G): CA 45.353 45.353 45.593 -0.240 RESID 19 (G): H 9.036 9.036 8.393 0.643 RESID 20 (P): HA 4.371 4.371 4.272 0.099 RESID 20 (P): C 178.505 178.505 178.093 0.412 RESID 20 (P): CA 64.938 64.938 65.194 -0.256 RESID 20 (P): CB 32.256 32.256 31.803 0.453 RESID 21 (L): N 116.727 116.727 118.378 -1.651 RESID 21 (L): HA 4.154 4.154 4.046 0.108 RESID 21 (L): CA 56.895 56.895 57.680 -0.785 RESID 21 (L): CB 41.972 41.972 41.231 0.741 RESID 21 (L): H 7.625 7.625 7.904 -0.279 RESID 22 (K): N 118.668 118.668 118.412 0.256 RESID 22 (K): HA 4.063 4.063 4.047 0.016 RESID 22 (K): CA 59.719 59.719 59.428 0.291 RESID 22 (K): CB 32.167 32.167 32.157 0.010 RESID 22 (K): H 7.583 7.583 7.629 -0.046 RESID 23 (L): N 116.195 116.195 120.618 -4.423 RESID 23 (L): HA 4.270 4.270 4.204 0.066 RESID 23 (L): CA 56.820 56.820 57.593 -0.773 RESID 23 (L): CB 41.944 41.944 41.995 -0.050 RESID 23 (L): H 7.330 7.330 7.511 -0.181 RESID 24 (V): N 115.225 115.225 119.516 -4.291 RESID 24 (V): HA 3.982 3.982 3.810 0.172 RESID 24 (V): CA 64.319 64.319 66.128 -1.809 RESID 24 (V): CB 33.258 33.258 32.227 1.031 RESID 24 (V): H 7.326 7.326 8.420 -1.094 RESID 25 (C): N 115.376 115.376 117.017 -1.641 RESID 25 (C): HA 4.061 4.061 4.587 -0.526 RESID 25 (C): C 174.297 174.297 173.685 0.612 RESID 25 (C): CB 38.233 38.233 27.746 10.487 RESID 25 (C): H 8.258 8.258 8.180 0.078 RESID 26 (K): N 119.613 119.613 120.830 -1.217 RESID 26 (K): HA 4.173 4.173 4.067 0.106 RESID 26 (K): C 175.125 175.125 175.231 -0.106 RESID 26 (K): CA 56.792 56.792 57.184 -0.392 RESID 26 (K): H 7.978 7.978 8.266 -0.288 N HA C CA CB H RESID 3 (P): ----- -0.103 -0.597 0.680 -0.554 ----- RESID 4 (R): 2.942 0.112 ----- -1.238 0.168 -0.119 RESID 5 (K): 0.499 -0.118 0.758 0.448 0.870 0.457 RESID 6 (I): -0.414 0.024 2.143 -0.200 -0.355 -0.142 RESID 7 (L): -0.239 0.033 1.285 0.434 0.788 -0.375 RESID 8 (C): -3.341 0.568 ----- ----- 11.024 0.520 RESID 9 (A): 1.564 0.190 1.511 0.228 -0.082 -0.200 RESID 10 (I): 0.947 -0.065 -0.107 0.571 0.226 0.699 RESID 11 (A): -1.632 0.060 0.541 -0.384 0.316 -0.489 RESID 12 (K): -0.523 -0.122 ----- 0.846 0.001 0.084 RESID 13 (K): 1.953 -0.041 -0.222 0.212 -0.216 0.302 RESID 14 (K): -0.332 -0.063 ----- 0.772 0.015 0.188 RESID 15 (G): 0.913 ----- -0.030 0.785 ----- -0.023 RESID 16 (K): -0.764 -0.114 -0.632 -0.294 0.434 0.096 RESID 17 (C): 2.469 -0.074 -1.748 -2.861 14.814 0.882 RESID 18 (K): -5.585 0.029 ----- ----- 1.712 -0.662 RESID 19 (G): 2.257 ----- 0.685 -0.240 ----- 0.643 RESID 20 (P): ----- 0.099 0.412 -0.256 0.453 ----- RESID 21 (L): -1.651 0.108 ----- -0.785 0.741 -0.279 RESID 22 (K): 0.256 0.016 ----- 0.291 0.010 -0.046 RESID 23 (L): -4.423 0.066 ----- -0.773 -0.050 -0.181 RESID 24 (V): -4.291 0.172 ----- -1.809 1.031 -1.094 RESID 25 (C): -1.641 -0.526 0.612 ----- 10.487 0.078 RESID 26 (K): -1.217 0.106 -0.106 -0.392 ----- -0.288 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 23 Average Difference: 0.580 +/- 2.263 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 27 Average Difference: -0.080 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 15 Average Difference: -0.300 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 22 Average Difference: 0.197 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 4.563 ppm Count: 22 Average Difference: -1.919 +/- 4.237 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 23 Average Difference: -0.020 +/- 0.465 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.488 -0.920 RESID 2 (L): HA 4.646 4.646 4.474 0.172 RESID 2 (L): CA 53.404 53.404 53.617 -0.214 RESID 2 (L): CB 42.567 42.567 42.421 0.146 RESID 2 (L): H 8.622 8.622 8.256 0.366 RESID 3 (P): HA 4.500 4.500 4.581 -0.081 RESID 3 (P): C 177.335 177.335 177.429 -0.094 RESID 3 (P): CA 62.864 62.864 62.205 0.659 RESID 3 (P): CB 32.406 32.406 32.908 -0.502 RESID 4 (R): N 124.305 124.305 122.583 1.722 RESID 4 (R): HA 3.994 3.994 3.915 0.079 RESID 4 (R): CA 59.115 59.115 60.374 -1.259 RESID 4 (R): CB 30.298 30.298 30.069 0.229 RESID 4 (R): H 8.721 8.721 8.797 -0.076 RESID 5 (K): N 117.116 117.116 119.577 -2.461 RESID 5 (K): HA 4.048 4.048 4.091 -0.043 RESID 5 (K): C 178.657 178.657 178.043 0.614 RESID 5 (K): CA 59.163 59.163 58.912 0.251 RESID 5 (K): CB 32.635 32.635 32.026 0.609 RESID 5 (K): H 8.686 8.686 8.260 0.426 RESID 6 (I): N 119.465 119.465 118.626 0.839 RESID 6 (I): HA 4.007 4.007 4.004 0.003 RESID 6 (I): C 180.162 180.162 177.621 2.541 RESID 6 (I): CA 62.758 62.758 63.628 -0.870 RESID 6 (I): CB 37.885 37.885 38.868 -0.983 RESID 6 (I): H 7.364 7.364 7.570 -0.206 RESID 7 (L): N 121.958 121.958 121.979 -0.021 RESID 7 (L): HA 4.038 4.038 3.951 0.087 RESID 7 (L): C 179.647 179.647 178.576 1.071 RESID 7 (L): CA 58.045 58.045 57.916 0.129 RESID 7 (L): CB 42.252 42.252 41.115 1.137 RESID 7 (L): H 8.080 8.080 8.478 -0.398 RESID 8 (C): N 115.638 115.638 118.236 -2.598 RESID 8 (C): HA 4.548 4.548 3.987 0.561 RESID 8 (C): CB 36.142 36.142 25.478 10.664 RESID 8 (C): H 8.730 8.730 8.254 0.476 RESID 9 (A): N 124.009 124.009 123.174 0.835 RESID 9 (A): HA 4.184 4.184 4.022 0.162 RESID 9 (A): C 180.836 180.836 179.493 1.343 RESID 9 (A): CA 55.477 55.477 55.296 0.181 RESID 9 (A): CB 18.171 18.171 18.377 -0.206 RESID 9 (A): H 7.736 7.736 7.788 -0.052 RESID 10 (I): N 119.305 119.305 118.921 0.384 RESID 10 (I): HA 3.739 3.739 3.716 0.023 RESID 10 (I): C 177.596 177.596 178.016 -0.420 RESID 10 (I): CA 64.534 64.534 62.787 1.747 RESID 10 (I): CB 38.223 38.223 36.303 1.920 RESID 10 (I): H 8.101 8.101 7.597 0.504 RESID 11 (A): N 121.508 121.508 122.754 -1.246 RESID 11 (A): HA 3.942 3.942 3.938 0.004 RESID 11 (A): C 179.663 179.663 179.753 -0.090 RESID 11 (A): CA 55.290 55.290 55.494 -0.204 RESID 11 (A): CB 18.434 18.434 18.090 0.344 RESID 11 (A): H 7.999 7.999 8.519 -0.520 RESID 12 (K): N 115.687 115.687 117.489 -1.802 RESID 12 (K): HA 4.059 4.059 4.066 -0.007 RESID 12 (K): CA 59.187 59.187 58.895 0.292 RESID 12 (K): CB 32.600 32.600 32.386 0.213 RESID 12 (K): H 8.058 8.058 8.063 -0.005 RESID 13 (K): N 120.587 120.587 118.221 2.366 RESID 13 (K): HA 4.143 4.143 4.161 -0.018 RESID 13 (K): C 178.141 178.141 178.752 -0.611 RESID 13 (K): CA 58.685 58.685 58.512 0.173 RESID 13 (K): CB 32.600 32.600 32.841 -0.241 RESID 13 (K): H 7.826 7.826 7.777 0.049 RESID 14 (K): N 116.430 116.430 117.279 -0.849 RESID 14 (K): HA 4.288 4.288 4.403 -0.115 RESID 14 (K): CA 56.651 56.651 55.009 1.642 RESID 14 (K): CB 32.979 32.979 32.898 0.081 RESID 14 (K): H 8.025 8.025 8.351 -0.326 RESID 15 (G): N 108.661 108.661 107.034 1.627 RESID 15 (G): C 174.966 174.966 174.615 0.351 RESID 15 (G): CA 46.409 46.409 45.849 0.560 RESID 15 (G): H 7.885 7.885 7.929 -0.044 RESID 16 (K): N 117.160 117.160 118.170 -1.010 RESID 16 (K): HA 4.407 4.407 4.508 -0.101 RESID 16 (K): C 175.840 175.840 176.732 -0.892 RESID 16 (K): CA 54.744 54.744 55.312 -0.568 RESID 16 (K): CB 32.897 32.897 32.907 -0.010 RESID 16 (K): H 8.299 8.299 7.792 0.507 RESID 17 (C): N 123.378 123.378 121.544 1.834 RESID 17 (C): HA 4.331 4.331 4.281 0.050 RESID 17 (C): C 172.022 172.022 173.319 -1.297 RESID 17 (C): CA 56.795 56.795 59.229 -2.434 RESID 17 (C): CB 39.930 39.930 24.429 15.501 RESID 17 (C): H 8.691 8.691 7.768 0.923 RESID 18 (K): N 121.370 121.370 124.768 -3.398 RESID 18 (K): HA 4.538 4.538 4.547 -0.009 RESID 18 (K): CB 35.840 35.840 34.889 0.951 RESID 18 (K): H 7.708 7.708 7.929 -0.221 RESID 19 (G): N 111.141 111.141 109.095 2.046 RESID 19 (G): C 174.356 174.356 173.952 0.404 RESID 19 (G): CA 45.353 45.353 45.655 -0.302 RESID 19 (G): H 9.036 9.036 8.428 0.608 RESID 20 (P): HA 4.371 4.371 4.256 0.115 RESID 20 (P): C 178.505 178.505 177.982 0.523 RESID 20 (P): CA 64.938 64.938 65.025 -0.087 RESID 20 (P): CB 32.256 32.256 31.800 0.456 RESID 21 (L): N 116.727 116.727 118.179 -1.452 RESID 21 (L): HA 4.154 4.154 3.987 0.167 RESID 21 (L): CA 56.895 56.895 57.699 -0.804 RESID 21 (L): CB 41.972 41.972 41.840 0.132 RESID 21 (L): H 7.625 7.625 7.846 -0.221 RESID 22 (K): N 118.668 118.668 118.989 -0.321 RESID 22 (K): HA 4.063 4.063 4.037 0.026 RESID 22 (K): CA 59.719 59.719 59.171 0.548 RESID 22 (K): CB 32.167 32.167 32.091 0.076 RESID 22 (K): H 7.583 7.583 7.692 -0.109 RESID 23 (L): N 116.195 116.195 119.413 -3.218 RESID 23 (L): HA 4.270 4.270 4.140 0.130 RESID 23 (L): CA 56.820 56.820 57.188 -0.368 RESID 23 (L): CB 41.944 41.944 42.312 -0.368 RESID 23 (L): H 7.330 7.330 7.468 -0.138 RESID 24 (V): N 115.225 115.225 117.897 -2.672 RESID 24 (V): HA 3.982 3.982 3.671 0.311 RESID 24 (V): CA 64.319 64.319 65.519 -1.200 RESID 24 (V): CB 33.258 33.258 32.219 1.039 RESID 24 (V): H 7.326 7.326 7.963 -0.637 RESID 25 (C): N 115.376 115.376 116.941 -1.565 RESID 25 (C): HA 4.061 4.061 4.507 -0.446 RESID 25 (C): C 174.297 174.297 173.863 0.434 RESID 25 (C): CB 38.233 38.233 27.706 10.527 RESID 25 (C): H 8.258 8.258 8.510 -0.252 RESID 26 (K): N 119.613 119.613 120.480 -0.867 RESID 26 (K): HA 4.173 4.173 4.071 0.102 RESID 26 (K): C 175.125 175.125 175.079 0.046 RESID 26 (K): CA 56.792 56.792 57.321 -0.529 RESID 26 (K): H 7.978 7.978 8.147 -0.169 N HA C CA CB H RESID 3 (P): ----- -0.081 -0.094 0.659 -0.502 ----- RESID 4 (R): 1.722 0.079 ----- -1.259 0.229 -0.076 RESID 5 (K): -2.461 -0.043 0.614 0.251 0.609 0.426 RESID 6 (I): 0.839 0.003 2.541 -0.870 -0.983 -0.206 RESID 7 (L): -0.021 0.087 1.071 0.129 1.137 -0.398 RESID 8 (C): -2.598 0.561 ----- ----- 10.664 0.476 RESID 9 (A): 0.835 0.162 1.343 0.181 -0.206 -0.052 RESID 10 (I): 0.384 0.023 -0.420 1.747 1.920 0.504 RESID 11 (A): -1.246 0.004 -0.090 -0.204 0.344 -0.520 RESID 12 (K): -1.802 -0.007 ----- 0.292 0.213 -0.005 RESID 13 (K): 2.366 -0.018 -0.611 0.173 -0.241 0.049 RESID 14 (K): -0.849 -0.115 ----- 1.642 0.081 -0.326 RESID 15 (G): 1.627 ----- 0.351 0.560 ----- -0.044 RESID 16 (K): -1.010 -0.101 -0.892 -0.568 -0.010 0.507 RESID 17 (C): 1.834 0.050 -1.297 -2.434 15.501 0.923 RESID 18 (K): -3.398 -0.009 ----- ----- 0.951 -0.221 RESID 19 (G): 2.046 ----- 0.404 -0.302 ----- 0.608 RESID 20 (P): ----- 0.115 0.523 -0.087 0.456 ----- RESID 21 (L): -1.452 0.167 ----- -0.804 0.132 -0.221 RESID 22 (K): -0.321 0.026 ----- 0.548 0.076 -0.109 RESID 23 (L): -3.218 0.130 ----- -0.368 -0.368 -0.138 RESID 24 (V): -2.672 0.311 ----- -1.200 1.039 -0.637 RESID 25 (C): -1.565 -0.446 0.434 ----- 10.527 -0.252 RESID 26 (K): -0.867 0.102 0.046 -0.529 ----- -0.169 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 23 Average Difference: 0.554 +/- 1.757 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 27 Average Difference: -0.111 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 15 Average Difference: -0.262 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 22 Average Difference: 0.121 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 4.642 ppm Count: 22 Average Difference: -1.896 +/- 4.337 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 23 Average Difference: -0.021 +/- 0.398 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.425 -0.857 RESID 2 (L): HA 4.646 4.646 4.470 0.176 RESID 2 (L): CA 53.404 53.404 53.607 -0.203 RESID 2 (L): CB 42.567 42.567 42.438 0.129 RESID 2 (L): H 8.622 8.622 8.261 0.361 RESID 3 (P): HA 4.500 4.500 4.564 -0.064 RESID 3 (P): C 177.335 177.335 177.830 -0.495 RESID 3 (P): CA 62.864 62.864 62.272 0.592 RESID 3 (P): CB 32.406 32.406 32.765 -0.359 RESID 4 (R): N 124.305 124.305 121.765 2.540 RESID 4 (R): HA 3.994 3.994 3.862 0.132 RESID 4 (R): CA 59.115 59.115 60.396 -1.281 RESID 4 (R): CB 30.298 30.298 30.092 0.206 RESID 4 (R): H 8.721 8.721 8.842 -0.121 RESID 5 (K): N 117.116 117.116 115.714 1.402 RESID 5 (K): HA 4.048 4.048 4.137 -0.089 RESID 5 (K): C 178.657 178.657 177.443 1.214 RESID 5 (K): CA 59.163 59.163 58.604 0.559 RESID 5 (K): CB 32.635 32.635 31.852 0.783 RESID 5 (K): H 8.686 8.686 8.157 0.529 RESID 6 (I): N 119.465 119.465 117.476 1.989 RESID 6 (I): HA 4.007 4.007 4.166 -0.159 RESID 6 (I): C 180.162 180.162 177.873 2.289 RESID 6 (I): CA 62.758 62.758 62.712 0.046 RESID 6 (I): CB 37.885 37.885 39.435 -1.550 RESID 6 (I): H 7.364 7.364 7.670 -0.306 RESID 7 (L): N 121.958 121.958 122.889 -0.931 RESID 7 (L): HA 4.038 4.038 4.002 0.036 RESID 7 (L): C 179.647 179.647 178.177 1.470 RESID 7 (L): CA 58.045 58.045 57.665 0.380 RESID 7 (L): CB 42.252 42.252 41.418 0.834 RESID 7 (L): H 8.080 8.080 8.561 -0.481 RESID 8 (C): N 115.638 115.638 118.613 -2.975 RESID 8 (C): HA 4.548 4.548 4.013 0.535 RESID 8 (C): CB 36.142 36.142 25.131 11.011 RESID 8 (C): H 8.730 8.730 8.062 0.668 RESID 9 (A): N 124.009 124.009 122.544 1.465 RESID 9 (A): HA 4.184 4.184 4.046 0.138 RESID 9 (A): C 180.836 180.836 179.234 1.602 RESID 9 (A): CA 55.477 55.477 55.348 0.129 RESID 9 (A): CB 18.171 18.171 18.329 -0.158 RESID 9 (A): H 7.736 7.736 8.012 -0.276 RESID 10 (I): N 119.305 119.305 118.944 0.361 RESID 10 (I): HA 3.739 3.739 3.831 -0.092 RESID 10 (I): C 177.596 177.596 177.952 -0.356 RESID 10 (I): CA 64.534 64.534 62.285 2.249 RESID 10 (I): CB 38.223 38.223 36.540 1.683 RESID 10 (I): H 8.101 8.101 7.238 0.863 RESID 11 (A): N 121.508 121.508 123.154 -1.646 RESID 11 (A): HA 3.942 3.942 3.930 0.012 RESID 11 (A): C 179.663 179.663 179.645 0.018 RESID 11 (A): CA 55.290 55.290 55.626 -0.336 RESID 11 (A): CB 18.434 18.434 18.296 0.138 RESID 11 (A): H 7.999 7.999 8.536 -0.537 RESID 12 (K): N 115.687 115.687 116.513 -0.826 RESID 12 (K): HA 4.059 4.059 4.118 -0.059 RESID 12 (K): CA 59.187 59.187 58.629 0.558 RESID 12 (K): CB 32.600 32.600 32.470 0.130 RESID 12 (K): H 8.058 8.058 8.117 -0.059 RESID 13 (K): N 120.587 120.587 119.988 0.599 RESID 13 (K): HA 4.143 4.143 4.134 0.009 RESID 13 (K): C 178.141 178.141 178.388 -0.247 RESID 13 (K): CA 58.685 58.685 58.691 -0.006 RESID 13 (K): CB 32.600 32.600 32.656 -0.056 RESID 13 (K): H 7.826 7.826 7.533 0.293 RESID 14 (K): N 116.430 116.430 116.118 0.312 RESID 14 (K): HA 4.288 4.288 4.334 -0.046 RESID 14 (K): CA 56.651 56.651 55.811 0.840 RESID 14 (K): CB 32.979 32.979 32.951 0.028 RESID 14 (K): H 8.025 8.025 8.009 0.016 RESID 15 (G): N 108.661 108.661 107.976 0.685 RESID 15 (G): C 174.966 174.966 174.864 0.102 RESID 15 (G): CA 46.409 46.409 45.739 0.670 RESID 15 (G): H 7.885 7.885 7.888 -0.003 RESID 16 (K): N 117.160 117.160 120.491 -3.331 RESID 16 (K): HA 4.407 4.407 4.379 0.028 RESID 16 (K): C 175.840 175.840 176.375 -0.535 RESID 16 (K): CA 54.744 54.744 56.118 -1.375 RESID 16 (K): CB 32.897 32.897 32.991 -0.094 RESID 16 (K): H 8.299 8.299 8.111 0.188 RESID 17 (C): N 123.378 123.378 121.739 1.639 RESID 17 (C): HA 4.331 4.331 4.233 0.098 RESID 17 (C): C 172.022 172.022 173.505 -1.483 RESID 17 (C): CA 56.795 56.795 60.395 -3.600 RESID 17 (C): CB 39.930 39.930 24.524 15.406 RESID 17 (C): H 8.691 8.691 7.637 1.054 RESID 18 (K): N 121.370 121.370 126.782 -5.412 RESID 18 (K): HA 4.538 4.538 4.455 0.083 RESID 18 (K): CB 35.840 35.840 36.356 -0.516 RESID 18 (K): H 7.708 7.708 7.941 -0.233 RESID 19 (G): N 111.141 111.141 110.115 1.026 RESID 19 (G): C 174.356 174.356 173.437 0.919 RESID 19 (G): CA 45.353 45.353 46.506 -1.153 RESID 19 (G): H 9.036 9.036 8.426 0.610 RESID 20 (P): HA 4.371 4.371 4.268 0.103 RESID 20 (P): C 178.505 178.505 178.190 0.315 RESID 20 (P): CA 64.938 64.938 65.594 -0.656 RESID 20 (P): CB 32.256 32.256 31.727 0.529 RESID 21 (L): N 116.727 116.727 117.987 -1.260 RESID 21 (L): HA 4.154 4.154 4.066 0.088 RESID 21 (L): CA 56.895 56.895 57.850 -0.955 RESID 21 (L): CB 41.972 41.972 41.332 0.640 RESID 21 (L): H 7.625 7.625 7.808 -0.183 RESID 22 (K): N 118.668 118.668 119.644 -0.976 RESID 22 (K): HA 4.063 4.063 4.079 -0.016 RESID 22 (K): CA 59.719 59.719 59.349 0.370 RESID 22 (K): CB 32.167 32.167 32.166 0.001 RESID 22 (K): H 7.583 7.583 7.478 0.105 RESID 23 (L): N 116.195 116.195 120.042 -3.847 RESID 23 (L): HA 4.270 4.270 4.061 0.209 RESID 23 (L): CA 56.820 56.820 57.570 -0.750 RESID 23 (L): CB 41.944 41.944 41.907 0.037 RESID 23 (L): H 7.330 7.330 7.843 -0.513 RESID 24 (V): N 115.225 115.225 117.457 -2.232 RESID 24 (V): HA 3.982 3.982 3.725 0.257 RESID 24 (V): CA 64.319 64.319 65.609 -1.290 RESID 24 (V): CB 33.258 33.258 32.302 0.956 RESID 24 (V): H 7.326 7.326 7.963 -0.637 RESID 25 (C): N 115.376 115.376 115.568 -0.192 RESID 25 (C): HA 4.061 4.061 4.618 -0.557 RESID 25 (C): C 174.297 174.297 174.352 -0.055 RESID 25 (C): CB 38.233 38.233 28.015 10.219 RESID 25 (C): H 8.258 8.258 8.181 0.077 RESID 26 (K): N 119.613 119.613 118.751 0.862 RESID 26 (K): HA 4.173 4.173 4.043 0.130 RESID 26 (K): C 175.125 175.125 176.012 -0.887 RESID 26 (K): CA 56.792 56.792 56.829 -0.037 RESID 26 (K): H 7.978 7.978 8.124 -0.146 N HA C CA CB H RESID 3 (P): ----- -0.064 -0.495 0.592 -0.359 ----- RESID 4 (R): 2.540 0.132 ----- -1.281 0.206 -0.121 RESID 5 (K): 1.402 -0.089 1.214 0.559 0.783 0.529 RESID 6 (I): 1.989 -0.159 2.289 0.046 -1.550 -0.306 RESID 7 (L): -0.931 0.036 1.470 0.380 0.834 -0.481 RESID 8 (C): -2.975 0.535 ----- ----- 11.011 0.668 RESID 9 (A): 1.465 0.138 1.602 0.129 -0.158 -0.276 RESID 10 (I): 0.361 -0.092 -0.356 2.249 1.683 0.863 RESID 11 (A): -1.646 0.012 0.018 -0.336 0.138 -0.537 RESID 12 (K): -0.826 -0.059 ----- 0.558 0.130 -0.059 RESID 13 (K): 0.599 0.009 -0.247 -0.006 -0.056 0.293 RESID 14 (K): 0.312 -0.046 ----- 0.840 0.028 0.016 RESID 15 (G): 0.685 ----- 0.102 0.670 ----- -0.003 RESID 16 (K): -3.331 0.028 -0.535 -1.375 -0.094 0.188 RESID 17 (C): 1.639 0.098 -1.483 -3.600 15.406 1.054 RESID 18 (K): -5.412 0.083 ----- ----- -0.516 -0.233 RESID 19 (G): 1.026 ----- 0.919 -1.153 ----- 0.610 RESID 20 (P): ----- 0.103 0.315 -0.656 0.529 ----- RESID 21 (L): -1.260 0.088 ----- -0.955 0.640 -0.183 RESID 22 (K): -0.976 -0.016 ----- 0.370 0.001 0.105 RESID 23 (L): -3.847 0.209 ----- -0.750 0.037 -0.513 RESID 24 (V): -2.232 0.257 ----- -1.290 0.956 -0.637 RESID 25 (C): -0.192 -0.557 -0.055 ----- 10.219 0.077 RESID 26 (K): 0.862 0.130 -0.887 -0.037 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.050 ppm Count: 23 Average Difference: 0.505 +/- 2.031 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 27 Average Difference: -0.106 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 15 Average Difference: -0.258 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 22 Average Difference: 0.239 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 4.630 ppm Count: 22 Average Difference: -1.818 +/- 4.359 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 23 Average Difference: -0.055 +/- 0.459 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.084 -0.516 RESID 2 (L): HA 4.646 4.646 4.666 -0.020 RESID 2 (L): CA 53.404 53.404 53.523 -0.119 RESID 2 (L): CB 42.567 42.567 44.091 -1.524 RESID 2 (L): H 8.622 8.622 8.243 0.379 RESID 3 (P): HA 4.500 4.500 4.633 -0.133 RESID 3 (P): C 177.335 177.335 177.401 -0.066 RESID 3 (P): CA 62.864 62.864 62.168 0.696 RESID 3 (P): CB 32.406 32.406 33.028 -0.622 RESID 4 (R): N 124.305 124.305 122.208 2.097 RESID 4 (R): HA 3.994 3.994 3.920 0.074 RESID 4 (R): CA 59.115 59.115 60.329 -1.214 RESID 4 (R): CB 30.298 30.298 30.004 0.294 RESID 4 (R): H 8.721 8.721 8.821 -0.100 RESID 5 (K): N 117.116 117.116 118.281 -1.165 RESID 5 (K): HA 4.048 4.048 4.135 -0.087 RESID 5 (K): C 178.657 178.657 178.065 0.592 RESID 5 (K): CA 59.163 59.163 58.761 0.402 RESID 5 (K): CB 32.635 32.635 31.639 0.996 RESID 5 (K): H 8.686 8.686 8.270 0.416 RESID 6 (I): N 119.465 119.465 120.455 -0.990 RESID 6 (I): HA 4.007 4.007 3.975 0.032 RESID 6 (I): C 180.162 180.162 177.500 2.662 RESID 6 (I): CA 62.758 62.758 62.636 0.122 RESID 6 (I): CB 37.885 37.885 38.432 -0.547 RESID 6 (I): H 7.364 7.364 7.579 -0.215 RESID 7 (L): N 121.958 121.958 121.220 0.738 RESID 7 (L): HA 4.038 4.038 3.872 0.166 RESID 7 (L): C 179.647 179.647 178.549 1.098 RESID 7 (L): CA 58.045 58.045 57.764 0.280 RESID 7 (L): CB 42.252 42.252 41.927 0.325 RESID 7 (L): H 8.080 8.080 8.314 -0.234 RESID 8 (C): N 115.638 115.638 118.720 -3.082 RESID 8 (C): HA 4.548 4.548 3.997 0.551 RESID 8 (C): CB 36.142 36.142 25.522 10.620 RESID 8 (C): H 8.730 8.730 8.449 0.281 RESID 9 (A): N 124.009 124.009 123.036 0.973 RESID 9 (A): HA 4.184 4.184 3.987 0.197 RESID 9 (A): C 180.836 180.836 179.635 1.201 RESID 9 (A): CA 55.477 55.477 55.199 0.278 RESID 9 (A): CB 18.171 18.171 18.361 -0.190 RESID 9 (A): H 7.736 7.736 7.593 0.143 RESID 10 (I): N 119.305 119.305 118.266 1.039 RESID 10 (I): HA 3.739 3.739 3.702 0.037 RESID 10 (I): C 177.596 177.596 177.802 -0.206 RESID 10 (I): CA 64.534 64.534 64.707 -0.173 RESID 10 (I): CB 38.223 38.223 37.839 0.384 RESID 10 (I): H 8.101 8.101 7.351 0.750 RESID 11 (A): N 121.508 121.508 122.635 -1.127 RESID 11 (A): HA 3.942 3.942 3.970 -0.028 RESID 11 (A): C 179.663 179.663 179.069 0.594 RESID 11 (A): CA 55.290 55.290 55.697 -0.407 RESID 11 (A): CB 18.434 18.434 18.359 0.075 RESID 11 (A): H 7.999 7.999 8.645 -0.646 RESID 12 (K): N 115.687 115.687 115.573 0.114 RESID 12 (K): HA 4.059 4.059 4.216 -0.157 RESID 12 (K): CA 59.187 59.187 58.215 0.973 RESID 12 (K): CB 32.600 32.600 32.242 0.358 RESID 12 (K): H 8.058 8.058 7.559 0.499 RESID 13 (K): N 120.587 120.587 120.101 0.486 RESID 13 (K): HA 4.143 4.143 4.174 -0.031 RESID 13 (K): C 178.141 178.141 178.326 -0.185 RESID 13 (K): CA 58.685 58.685 58.529 0.156 RESID 13 (K): CB 32.600 32.600 32.657 -0.057 RESID 13 (K): H 7.826 7.826 7.577 0.249 RESID 14 (K): N 116.430 116.430 116.443 -0.013 RESID 14 (K): HA 4.288 4.288 4.348 -0.060 RESID 14 (K): CA 56.651 56.651 55.701 0.950 RESID 14 (K): CB 32.979 32.979 33.084 -0.105 RESID 14 (K): H 8.025 8.025 8.102 -0.077 RESID 15 (G): N 108.661 108.661 106.969 1.692 RESID 15 (G): C 174.966 174.966 175.197 -0.231 RESID 15 (G): CA 46.409 46.409 45.591 0.818 RESID 15 (G): H 7.885 7.885 8.045 -0.160 RESID 16 (K): N 117.160 117.160 118.432 -1.272 RESID 16 (K): HA 4.407 4.407 4.502 -0.095 RESID 16 (K): C 175.840 175.840 176.176 -0.336 RESID 16 (K): CA 54.744 54.744 55.100 -0.356 RESID 16 (K): CB 32.897 32.897 32.700 0.197 RESID 16 (K): H 8.299 8.299 8.373 -0.074 RESID 17 (C): N 123.378 123.378 120.503 2.875 RESID 17 (C): HA 4.331 4.331 4.428 -0.097 RESID 17 (C): C 172.022 172.022 173.678 -1.656 RESID 17 (C): CA 56.795 56.795 59.648 -2.853 RESID 17 (C): CB 39.930 39.930 25.471 14.459 RESID 17 (C): H 8.691 8.691 7.868 0.823 RESID 18 (K): N 121.370 121.370 126.587 -5.217 RESID 18 (K): HA 4.538 4.538 4.459 0.079 RESID 18 (K): CB 35.840 35.840 34.109 1.731 RESID 18 (K): H 7.708 7.708 8.411 -0.703 RESID 19 (G): N 111.141 111.141 108.903 2.238 RESID 19 (G): C 174.356 174.356 173.651 0.705 RESID 19 (G): CA 45.353 45.353 45.753 -0.400 RESID 19 (G): H 9.036 9.036 8.414 0.622 RESID 20 (P): HA 4.371 4.371 4.258 0.113 RESID 20 (P): C 178.505 178.505 178.083 0.422 RESID 20 (P): CA 64.938 64.938 65.180 -0.242 RESID 20 (P): CB 32.256 32.256 31.791 0.465 RESID 21 (L): N 116.727 116.727 118.218 -1.491 RESID 21 (L): HA 4.154 4.154 4.084 0.070 RESID 21 (L): CA 56.895 56.895 57.726 -0.831 RESID 21 (L): CB 41.972 41.972 41.686 0.286 RESID 21 (L): H 7.625 7.625 7.925 -0.300 RESID 22 (K): N 118.668 118.668 119.231 -0.563 RESID 22 (K): HA 4.063 4.063 4.005 0.058 RESID 22 (K): CA 59.719 59.719 59.495 0.224 RESID 22 (K): CB 32.167 32.167 32.113 0.054 RESID 22 (K): H 7.583 7.583 7.418 0.165 RESID 23 (L): N 116.195 116.195 118.899 -2.704 RESID 23 (L): HA 4.270 4.270 4.119 0.151 RESID 23 (L): CA 56.820 56.820 57.236 -0.416 RESID 23 (L): CB 41.944 41.944 41.800 0.144 RESID 23 (L): H 7.330 7.330 7.465 -0.135 RESID 24 (V): N 115.225 115.225 117.455 -2.230 RESID 24 (V): HA 3.982 3.982 3.694 0.288 RESID 24 (V): CA 64.319 64.319 65.567 -1.248 RESID 24 (V): CB 33.258 33.258 32.204 1.054 RESID 24 (V): H 7.326 7.326 7.866 -0.540 RESID 25 (C): N 115.376 115.376 117.206 -1.830 RESID 25 (C): HA 4.061 4.061 4.584 -0.523 RESID 25 (C): C 174.297 174.297 174.185 0.112 RESID 25 (C): CB 38.233 38.233 27.644 10.589 RESID 25 (C): H 8.258 8.258 8.409 -0.151 RESID 26 (K): N 119.613 119.613 118.087 1.526 RESID 26 (K): HA 4.173 4.173 3.982 0.191 RESID 26 (K): C 175.125 175.125 175.570 -0.445 RESID 26 (K): CA 56.792 56.792 56.988 -0.196 RESID 26 (K): H 7.978 7.978 7.903 0.075 N HA C CA CB H RESID 3 (P): ----- -0.133 -0.066 0.696 -0.622 ----- RESID 4 (R): 2.097 0.074 ----- -1.214 0.294 -0.100 RESID 5 (K): -1.165 -0.087 0.592 0.402 0.996 0.416 RESID 6 (I): -0.990 0.032 2.662 0.122 -0.547 -0.215 RESID 7 (L): 0.738 0.166 1.098 0.280 0.325 -0.234 RESID 8 (C): -3.082 0.551 ----- ----- 10.620 0.281 RESID 9 (A): 0.973 0.197 1.201 0.278 -0.190 0.143 RESID 10 (I): 1.039 0.037 -0.206 -0.173 0.384 0.750 RESID 11 (A): -1.127 -0.028 0.594 -0.407 0.075 -0.646 RESID 12 (K): 0.114 -0.157 ----- 0.973 0.358 0.499 RESID 13 (K): 0.486 -0.031 -0.185 0.156 -0.057 0.249 RESID 14 (K): -0.013 -0.060 ----- 0.950 -0.105 -0.077 RESID 15 (G): 1.692 ----- -0.231 0.818 ----- -0.160 RESID 16 (K): -1.272 -0.095 -0.336 -0.356 0.197 -0.074 RESID 17 (C): 2.875 -0.097 -1.656 -2.853 14.459 0.823 RESID 18 (K): -5.217 0.079 ----- ----- 1.731 -0.703 RESID 19 (G): 2.238 ----- 0.705 -0.400 ----- 0.622 RESID 20 (P): ----- 0.113 0.422 -0.242 0.465 ----- RESID 21 (L): -1.491 0.070 ----- -0.831 0.286 -0.300 RESID 22 (K): -0.563 0.058 ----- 0.224 0.054 0.165 RESID 23 (L): -2.704 0.151 ----- -0.416 0.144 -0.135 RESID 24 (V): -2.230 0.288 ----- -1.248 1.054 -0.540 RESID 25 (C): -1.830 -0.523 0.112 ----- 10.589 -0.151 RESID 26 (K): 1.526 0.191 -0.445 -0.196 ----- 0.075 DATA CS_STAT_INFO N RMS: 1.934 ppm Count: 23 Average Difference: 0.366 +/- 1.942 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 27 Average Difference: -0.091 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 15 Average Difference: -0.284 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 22 Average Difference: 0.162 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 4.487 ppm Count: 22 Average Difference: -1.772 +/- 4.219 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 23 Average Difference: -0.046 +/- 0.417 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.106 0.462 RESID 2 (L): HA 4.646 4.646 4.498 0.148 RESID 2 (L): CA 53.404 53.404 53.585 -0.181 RESID 2 (L): CB 42.567 42.567 42.402 0.165 RESID 2 (L): H 8.622 8.622 8.261 0.361 RESID 3 (P): HA 4.500 4.500 4.555 -0.055 RESID 3 (P): C 177.335 177.335 177.451 -0.116 RESID 3 (P): CA 62.864 62.864 62.684 0.180 RESID 3 (P): CB 32.406 32.406 32.632 -0.226 RESID 4 (R): N 124.305 124.305 123.178 1.127 RESID 4 (R): HA 3.994 3.994 3.937 0.057 RESID 4 (R): CA 59.115 59.115 60.183 -1.068 RESID 4 (R): CB 30.298 30.298 30.125 0.173 RESID 4 (R): H 8.721 8.721 8.772 -0.051 RESID 5 (K): N 117.116 117.116 119.251 -2.135 RESID 5 (K): HA 4.048 4.048 4.082 -0.034 RESID 5 (K): C 178.657 178.657 178.669 -0.012 RESID 5 (K): CA 59.163 59.163 59.575 -0.412 RESID 5 (K): CB 32.635 32.635 32.103 0.532 RESID 5 (K): H 8.686 8.686 8.322 0.364 RESID 6 (I): N 119.465 119.465 120.242 -0.777 RESID 6 (I): HA 4.007 4.007 3.808 0.199 RESID 6 (I): C 180.162 180.162 177.828 2.334 RESID 6 (I): CA 62.758 62.758 63.653 -0.895 RESID 6 (I): CB 37.885 37.885 38.019 -0.134 RESID 6 (I): H 7.364 7.364 7.425 -0.061 RESID 7 (L): N 121.958 121.958 120.536 1.422 RESID 7 (L): HA 4.038 4.038 3.886 0.152 RESID 7 (L): C 179.647 179.647 179.014 0.633 RESID 7 (L): CA 58.045 58.045 58.310 -0.265 RESID 7 (L): CB 42.252 42.252 41.348 0.904 RESID 7 (L): H 8.080 8.080 8.366 -0.286 RESID 8 (C): N 115.638 115.638 117.989 -2.351 RESID 8 (C): HA 4.548 4.548 4.130 0.418 RESID 8 (C): CB 36.142 36.142 25.358 10.784 RESID 8 (C): H 8.730 8.730 8.487 0.243 RESID 9 (A): N 124.009 124.009 123.546 0.463 RESID 9 (A): HA 4.184 4.184 4.008 0.176 RESID 9 (A): C 180.836 180.836 179.347 1.489 RESID 9 (A): CA 55.477 55.477 55.289 0.188 RESID 9 (A): CB 18.171 18.171 18.289 -0.118 RESID 9 (A): H 7.736 7.736 7.594 0.142 RESID 10 (I): N 119.305 119.305 118.853 0.452 RESID 10 (I): HA 3.739 3.739 3.679 0.060 RESID 10 (I): C 177.596 177.596 177.988 -0.392 RESID 10 (I): CA 64.534 64.534 63.021 1.513 RESID 10 (I): CB 38.223 38.223 36.320 1.903 RESID 10 (I): H 8.101 8.101 7.719 0.382 RESID 11 (A): N 121.508 121.508 123.297 -1.789 RESID 11 (A): HA 3.942 3.942 4.052 -0.110 RESID 11 (A): C 179.663 179.663 179.768 -0.105 RESID 11 (A): CA 55.290 55.290 55.348 -0.058 RESID 11 (A): CB 18.434 18.434 18.461 -0.027 RESID 11 (A): H 7.999 7.999 8.460 -0.461 RESID 12 (K): N 115.687 115.687 117.019 -1.332 RESID 12 (K): HA 4.059 4.059 4.063 -0.004 RESID 12 (K): CA 59.187 59.187 59.013 0.174 RESID 12 (K): CB 32.600 32.600 32.508 0.092 RESID 12 (K): H 8.058 8.058 8.114 -0.056 RESID 13 (K): N 120.587 120.587 120.090 0.497 RESID 13 (K): HA 4.143 4.143 4.130 0.013 RESID 13 (K): C 178.141 178.141 178.670 -0.529 RESID 13 (K): CA 58.685 58.685 58.604 0.081 RESID 13 (K): CB 32.600 32.600 32.562 0.038 RESID 13 (K): H 7.826 7.826 7.616 0.210 RESID 14 (K): N 116.430 116.430 116.841 -0.411 RESID 14 (K): HA 4.288 4.288 4.307 -0.019 RESID 14 (K): CA 56.651 56.651 55.793 0.858 RESID 14 (K): CB 32.979 32.979 32.571 0.408 RESID 14 (K): H 8.025 8.025 8.226 -0.201 RESID 15 (G): N 108.661 108.661 107.330 1.331 RESID 15 (G): C 174.966 174.966 174.050 0.916 RESID 15 (G): CA 46.409 46.409 45.306 1.103 RESID 15 (G): H 7.885 7.885 7.779 0.106 RESID 16 (K): N 117.160 117.160 120.621 -3.461 RESID 16 (K): HA 4.407 4.407 4.659 -0.252 RESID 16 (K): C 175.840 175.840 174.379 1.461 RESID 16 (K): CA 54.744 54.744 55.564 -0.820 RESID 16 (K): CB 32.897 32.897 33.917 -1.020 RESID 16 (K): H 8.299 8.299 8.183 0.116 RESID 17 (C): N 123.378 123.378 124.162 -0.784 RESID 17 (C): HA 4.331 4.331 4.760 -0.429 RESID 17 (C): C 172.022 172.022 172.904 -0.882 RESID 17 (C): CA 56.795 56.795 57.840 -1.045 RESID 17 (C): CB 39.930 39.930 28.142 11.788 RESID 17 (C): H 8.691 8.691 8.653 0.038 RESID 18 (K): N 121.370 121.370 125.428 -4.058 RESID 18 (K): HA 4.538 4.538 4.473 0.065 RESID 18 (K): CB 35.840 35.840 34.824 1.016 RESID 18 (K): H 7.708 7.708 8.056 -0.348 RESID 19 (G): N 111.141 111.141 109.368 1.773 RESID 19 (G): C 174.356 174.356 173.725 0.631 RESID 19 (G): CA 45.353 45.353 46.354 -1.001 RESID 19 (G): H 9.036 9.036 8.591 0.445 RESID 20 (P): HA 4.371 4.371 4.318 0.053 RESID 20 (P): C 178.505 178.505 178.306 0.199 RESID 20 (P): CA 64.938 64.938 65.410 -0.472 RESID 20 (P): CB 32.256 32.256 31.703 0.553 RESID 21 (L): N 116.727 116.727 119.570 -2.843 RESID 21 (L): HA 4.154 4.154 4.115 0.039 RESID 21 (L): CA 56.895 56.895 57.420 -0.525 RESID 21 (L): CB 41.972 41.972 41.231 0.741 RESID 21 (L): H 7.625 7.625 7.928 -0.303 RESID 22 (K): N 118.668 118.668 119.540 -0.872 RESID 22 (K): HA 4.063 4.063 4.059 0.004 RESID 22 (K): CA 59.719 59.719 59.315 0.404 RESID 22 (K): CB 32.167 32.167 32.292 -0.125 RESID 22 (K): H 7.583 7.583 7.368 0.215 RESID 23 (L): N 116.195 116.195 120.012 -3.817 RESID 23 (L): HA 4.270 4.270 4.060 0.210 RESID 23 (L): CA 56.820 56.820 57.572 -0.752 RESID 23 (L): CB 41.944 41.944 41.904 0.040 RESID 23 (L): H 7.330 7.330 7.873 -0.543 RESID 24 (V): N 115.225 115.225 117.408 -2.183 RESID 24 (V): HA 3.982 3.982 3.731 0.251 RESID 24 (V): CA 64.319 64.319 65.572 -1.253 RESID 24 (V): CB 33.258 33.258 32.296 0.962 RESID 24 (V): H 7.326 7.326 7.960 -0.634 RESID 25 (C): N 115.376 115.376 115.675 -0.299 RESID 25 (C): HA 4.061 4.061 4.605 -0.544 RESID 25 (C): C 174.297 174.297 174.508 -0.211 RESID 25 (C): CB 38.233 38.233 28.106 10.127 RESID 25 (C): H 8.258 8.258 8.156 0.102 RESID 26 (K): N 119.613 119.613 118.830 0.783 RESID 26 (K): HA 4.173 4.173 4.042 0.131 RESID 26 (K): C 175.125 175.125 176.058 -0.933 RESID 26 (K): CA 56.792 56.792 56.806 -0.014 RESID 26 (K): H 7.978 7.978 8.207 -0.229 N HA C CA CB H RESID 3 (P): ----- -0.055 -0.116 0.180 -0.226 ----- RESID 4 (R): 1.127 0.057 ----- -1.068 0.173 -0.051 RESID 5 (K): -2.135 -0.034 -0.012 -0.412 0.532 0.364 RESID 6 (I): -0.777 0.199 2.334 -0.895 -0.134 -0.061 RESID 7 (L): 1.422 0.152 0.633 -0.265 0.904 -0.286 RESID 8 (C): -2.351 0.418 ----- ----- 10.784 0.243 RESID 9 (A): 0.463 0.176 1.489 0.188 -0.118 0.142 RESID 10 (I): 0.452 0.060 -0.392 1.513 1.903 0.382 RESID 11 (A): -1.789 -0.110 -0.105 -0.058 -0.027 -0.461 RESID 12 (K): -1.332 -0.004 ----- 0.174 0.092 -0.056 RESID 13 (K): 0.497 0.013 -0.529 0.081 0.038 0.210 RESID 14 (K): -0.411 -0.019 ----- 0.858 0.408 -0.201 RESID 15 (G): 1.331 ----- 0.916 1.103 ----- 0.106 RESID 16 (K): -3.461 -0.252 1.461 -0.820 -1.020 0.116 RESID 17 (C): -0.784 -0.429 -0.882 -1.045 11.788 0.038 RESID 18 (K): -4.058 0.065 ----- ----- 1.016 -0.348 RESID 19 (G): 1.773 ----- 0.631 -1.001 ----- 0.445 RESID 20 (P): ----- 0.053 0.199 -0.472 0.553 ----- RESID 21 (L): -2.843 0.039 ----- -0.525 0.741 -0.303 RESID 22 (K): -0.872 0.004 ----- 0.404 -0.125 0.215 RESID 23 (L): -3.817 0.210 ----- -0.752 0.040 -0.543 RESID 24 (V): -2.183 0.251 ----- -1.253 0.962 -0.634 RESID 25 (C): -0.299 -0.544 -0.211 ----- 10.127 0.102 RESID 26 (K): 0.783 0.131 -0.933 -0.014 ----- -0.229 DATA CS_STAT_INFO N RMS: 1.898 ppm Count: 23 Average Difference: 0.817 +/- 1.751 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 27 Average Difference: -0.086 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 15 Average Difference: -0.299 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 0.742 ppm Count: 22 Average Difference: 0.194 +/- 0.734 ppm DATA CS_STAT_INFO CB RMS: 4.083 ppm Count: 22 Average Difference: -1.753 +/- 3.774 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 23 Average Difference: 0.019 +/- 0.310 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.663 -0.095 RESID 2 (L): HA 4.646 4.646 4.434 0.212 RESID 2 (L): CA 53.404 53.404 53.549 -0.145 RESID 2 (L): CB 42.567 42.567 42.392 0.175 RESID 2 (L): H 8.622 8.622 8.237 0.385 RESID 3 (P): HA 4.500 4.500 4.474 0.026 RESID 3 (P): C 177.335 177.335 177.521 -0.186 RESID 3 (P): CA 62.864 62.864 62.410 0.454 RESID 3 (P): CB 32.406 32.406 32.644 -0.238 RESID 4 (R): N 124.305 124.305 123.578 0.727 RESID 4 (R): HA 3.994 3.994 3.966 0.028 RESID 4 (R): CA 59.115 59.115 59.730 -0.615 RESID 4 (R): CB 30.298 30.298 29.844 0.454 RESID 4 (R): H 8.721 8.721 8.797 -0.076 RESID 5 (K): N 117.116 117.116 119.059 -1.943 RESID 5 (K): HA 4.048 4.048 4.068 -0.020 RESID 5 (K): C 178.657 178.657 178.993 -0.336 RESID 5 (K): CA 59.163 59.163 59.721 -0.559 RESID 5 (K): CB 32.635 32.635 31.967 0.668 RESID 5 (K): H 8.686 8.686 8.266 0.420 RESID 6 (I): N 119.465 119.465 119.301 0.164 RESID 6 (I): HA 4.007 4.007 3.839 0.168 RESID 6 (I): C 180.162 180.162 178.086 2.076 RESID 6 (I): CA 62.758 62.758 63.883 -1.125 RESID 6 (I): CB 37.885 37.885 37.781 0.104 RESID 6 (I): H 7.364 7.364 7.389 -0.025 RESID 7 (L): N 121.958 121.958 121.287 0.671 RESID 7 (L): HA 4.038 4.038 3.995 0.043 RESID 7 (L): C 179.647 179.647 178.531 1.116 RESID 7 (L): CA 58.045 58.045 57.845 0.200 RESID 7 (L): CB 42.252 42.252 41.517 0.735 RESID 7 (L): H 8.080 8.080 8.510 -0.430 RESID 8 (C): N 115.638 115.638 118.077 -2.439 RESID 8 (C): HA 4.548 4.548 4.055 0.493 RESID 8 (C): CB 36.142 36.142 25.151 10.991 RESID 8 (C): H 8.730 8.730 8.215 0.515 RESID 9 (A): N 124.009 124.009 123.415 0.594 RESID 9 (A): HA 4.184 4.184 4.000 0.184 RESID 9 (A): C 180.836 180.836 179.329 1.507 RESID 9 (A): CA 55.477 55.477 55.374 0.103 RESID 9 (A): CB 18.171 18.171 18.324 -0.153 RESID 9 (A): H 7.736 7.736 7.652 0.084 RESID 10 (I): N 119.305 119.305 118.765 0.540 RESID 10 (I): HA 3.739 3.739 3.699 0.040 RESID 10 (I): C 177.596 177.596 178.055 -0.459 RESID 10 (I): CA 64.534 64.534 62.887 1.647 RESID 10 (I): CB 38.223 38.223 36.310 1.913 RESID 10 (I): H 8.101 8.101 7.532 0.569 RESID 11 (A): N 121.508 121.508 122.471 -0.963 RESID 11 (A): HA 3.942 3.942 3.927 0.015 RESID 11 (A): C 179.663 179.663 179.681 -0.018 RESID 11 (A): CA 55.290 55.290 55.585 -0.295 RESID 11 (A): CB 18.434 18.434 18.246 0.188 RESID 11 (A): H 7.999 7.999 8.549 -0.550 RESID 12 (K): N 115.687 115.687 117.006 -1.319 RESID 12 (K): HA 4.059 4.059 4.116 -0.057 RESID 12 (K): CA 59.187 59.187 58.730 0.457 RESID 12 (K): CB 32.600 32.600 32.539 0.061 RESID 12 (K): H 8.058 8.058 8.040 0.018 RESID 13 (K): N 120.587 120.587 119.683 0.904 RESID 13 (K): HA 4.143 4.143 4.130 0.013 RESID 13 (K): C 178.141 178.141 178.555 -0.414 RESID 13 (K): CA 58.685 58.685 58.620 0.065 RESID 13 (K): CB 32.600 32.600 32.645 -0.045 RESID 13 (K): H 7.826 7.826 7.777 0.049 RESID 14 (K): N 116.430 116.430 116.767 -0.337 RESID 14 (K): HA 4.288 4.288 4.339 -0.051 RESID 14 (K): CA 56.651 56.651 55.686 0.965 RESID 14 (K): CB 32.979 32.979 32.674 0.305 RESID 14 (K): H 8.025 8.025 8.174 -0.149 RESID 15 (G): N 108.661 108.661 106.844 1.817 RESID 15 (G): C 174.966 174.966 175.016 -0.050 RESID 15 (G): CA 46.409 46.409 45.690 0.719 RESID 15 (G): H 7.885 7.885 7.668 0.217 RESID 16 (K): N 117.160 117.160 119.091 -1.931 RESID 16 (K): HA 4.407 4.407 4.434 -0.027 RESID 16 (K): C 175.840 175.840 176.343 -0.503 RESID 16 (K): CA 54.744 54.744 55.582 -0.838 RESID 16 (K): CB 32.897 32.897 33.584 -0.687 RESID 16 (K): H 8.299 8.299 8.204 0.095 RESID 17 (C): N 123.378 123.378 122.137 1.241 RESID 17 (C): HA 4.331 4.331 4.342 -0.011 RESID 17 (C): C 172.022 172.022 173.841 -1.819 RESID 17 (C): CA 56.795 56.795 60.288 -3.494 RESID 17 (C): CB 39.930 39.930 25.899 14.031 RESID 17 (C): H 8.691 8.691 7.728 0.963 RESID 18 (K): N 121.370 121.370 127.271 -5.901 RESID 18 (K): HA 4.538 4.538 4.528 0.010 RESID 18 (K): CB 35.840 35.840 35.995 -0.155 RESID 18 (K): H 7.708 7.708 8.178 -0.470 RESID 19 (G): N 111.141 111.141 111.053 0.088 RESID 19 (G): C 174.356 174.356 174.061 0.295 RESID 19 (G): CA 45.353 45.353 46.995 -1.642 RESID 19 (G): H 9.036 9.036 8.577 0.459 RESID 20 (P): HA 4.371 4.371 4.313 0.058 RESID 20 (P): C 178.505 178.505 178.360 0.145 RESID 20 (P): CA 64.938 64.938 65.480 -0.542 RESID 20 (P): CB 32.256 32.256 31.671 0.585 RESID 21 (L): N 116.727 116.727 119.492 -2.765 RESID 21 (L): HA 4.154 4.154 4.118 0.036 RESID 21 (L): CA 56.895 56.895 57.233 -0.338 RESID 21 (L): CB 41.972 41.972 41.229 0.743 RESID 21 (L): H 7.625 7.625 7.943 -0.318 RESID 22 (K): N 118.668 118.668 119.679 -1.011 RESID 22 (K): HA 4.063 4.063 4.009 0.054 RESID 22 (K): CA 59.719 59.719 59.475 0.244 RESID 22 (K): CB 32.167 32.167 32.325 -0.158 RESID 22 (K): H 7.583 7.583 7.366 0.217 RESID 23 (L): N 116.195 116.195 120.046 -3.851 RESID 23 (L): HA 4.270 4.270 4.080 0.190 RESID 23 (L): CA 56.820 56.820 57.811 -0.991 RESID 23 (L): CB 41.944 41.944 41.941 0.003 RESID 23 (L): H 7.330 7.330 7.827 -0.497 RESID 24 (V): N 115.225 115.225 119.055 -3.830 RESID 24 (V): HA 3.982 3.982 3.799 0.183 RESID 24 (V): CA 64.319 64.319 65.654 -1.335 RESID 24 (V): CB 33.258 33.258 32.209 1.049 RESID 24 (V): H 7.326 7.326 8.488 -1.162 RESID 25 (C): N 115.376 115.376 116.202 -0.826 RESID 25 (C): HA 4.061 4.061 4.632 -0.571 RESID 25 (C): C 174.297 174.297 174.044 0.253 RESID 25 (C): CB 38.233 38.233 27.889 10.344 RESID 25 (C): H 8.258 8.258 8.079 0.179 RESID 26 (K): N 119.613 119.613 120.129 -0.516 RESID 26 (K): HA 4.173 4.173 4.105 0.068 RESID 26 (K): C 175.125 175.125 174.483 0.642 RESID 26 (K): CA 56.792 56.792 56.974 -0.182 RESID 26 (K): H 7.978 7.978 7.884 0.094 N HA C CA CB H RESID 3 (P): ----- 0.026 -0.186 0.454 -0.238 ----- RESID 4 (R): 0.727 0.028 ----- -0.615 0.454 -0.076 RESID 5 (K): -1.943 -0.020 -0.336 -0.559 0.668 0.420 RESID 6 (I): 0.164 0.168 2.076 -1.125 0.104 -0.025 RESID 7 (L): 0.671 0.043 1.116 0.200 0.735 -0.430 RESID 8 (C): -2.439 0.493 ----- ----- 10.991 0.515 RESID 9 (A): 0.594 0.184 1.507 0.103 -0.153 0.084 RESID 10 (I): 0.540 0.040 -0.459 1.647 1.913 0.569 RESID 11 (A): -0.963 0.015 -0.018 -0.295 0.188 -0.550 RESID 12 (K): -1.319 -0.057 ----- 0.457 0.061 0.018 RESID 13 (K): 0.904 0.013 -0.414 0.065 -0.045 0.049 RESID 14 (K): -0.337 -0.051 ----- 0.965 0.305 -0.149 RESID 15 (G): 1.817 ----- -0.050 0.719 ----- 0.217 RESID 16 (K): -1.931 -0.027 -0.503 -0.838 -0.687 0.095 RESID 17 (C): 1.241 -0.011 -1.819 -3.494 14.031 0.963 RESID 18 (K): -5.901 0.010 ----- ----- -0.155 -0.470 RESID 19 (G): 0.088 ----- 0.295 -1.642 ----- 0.459 RESID 20 (P): ----- 0.058 0.145 -0.542 0.585 ----- RESID 21 (L): -2.765 0.036 ----- -0.338 0.743 -0.318 RESID 22 (K): -1.011 0.054 ----- 0.244 -0.158 0.217 RESID 23 (L): -3.851 0.190 ----- -0.991 0.003 -0.497 RESID 24 (V): -3.830 0.183 ----- -1.335 1.049 -1.162 RESID 25 (C): -0.826 -0.571 0.253 ----- 10.344 0.179 RESID 26 (K): -0.516 0.068 0.642 -0.182 ----- 0.094 DATA CS_STAT_INFO N RMS: 2.059 ppm Count: 23 Average Difference: 0.912 +/- 1.887 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 27 Average Difference: -0.105 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 15 Average Difference: -0.150 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 22 Average Difference: 0.329 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 4.433 ppm Count: 22 Average Difference: -1.860 +/- 4.118 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 23 Average Difference: -0.025 +/- 0.459 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 122.514 0.054 RESID 2 (L): HA 4.646 4.646 4.442 0.204 RESID 2 (L): CA 53.404 53.404 53.542 -0.138 RESID 2 (L): CB 42.567 42.567 42.434 0.133 RESID 2 (L): H 8.622 8.622 8.224 0.398 RESID 3 (P): HA 4.500 4.500 4.420 0.080 RESID 3 (P): C 177.335 177.335 176.898 0.437 RESID 3 (P): CA 62.864 62.864 62.541 0.323 RESID 3 (P): CB 32.406 32.406 32.661 -0.255 RESID 4 (R): N 124.305 124.305 126.301 -1.996 RESID 4 (R): HA 3.994 3.994 3.937 0.057 RESID 4 (R): CA 59.115 59.115 59.308 -0.193 RESID 4 (R): CB 30.298 30.298 29.702 0.596 RESID 4 (R): H 8.721 8.721 8.765 -0.044 RESID 5 (K): N 117.116 117.116 117.239 -0.123 RESID 5 (K): HA 4.048 4.048 4.157 -0.109 RESID 5 (K): C 178.657 178.657 177.471 1.186 RESID 5 (K): CA 59.163 59.163 58.472 0.691 RESID 5 (K): CB 32.635 32.635 31.832 0.803 RESID 5 (K): H 8.686 8.686 8.253 0.433 RESID 6 (I): N 119.465 119.465 119.051 0.414 RESID 6 (I): HA 4.007 4.007 3.993 0.014 RESID 6 (I): C 180.162 180.162 178.057 2.105 RESID 6 (I): CA 62.758 62.758 63.679 -0.921 RESID 6 (I): CB 37.885 37.885 38.655 -0.770 RESID 6 (I): H 7.364 7.364 7.556 -0.192 RESID 7 (L): N 121.958 121.958 122.485 -0.527 RESID 7 (L): HA 4.038 4.038 3.999 0.039 RESID 7 (L): C 179.647 179.647 178.269 1.378 RESID 7 (L): CA 58.045 58.045 57.828 0.217 RESID 7 (L): CB 42.252 42.252 41.345 0.907 RESID 7 (L): H 8.080 8.080 8.368 -0.288 RESID 8 (C): N 115.638 115.638 117.587 -1.949 RESID 8 (C): HA 4.548 4.548 4.148 0.400 RESID 8 (C): CB 36.142 36.142 24.993 11.149 RESID 8 (C): H 8.730 8.730 8.133 0.596 RESID 9 (A): N 124.009 124.009 121.950 2.059 RESID 9 (A): HA 4.184 4.184 4.135 0.049 RESID 9 (A): C 180.836 180.836 178.440 2.396 RESID 9 (A): CA 55.477 55.477 54.813 0.664 RESID 9 (A): CB 18.171 18.171 18.184 -0.014 RESID 9 (A): H 7.736 7.736 7.743 -0.007 RESID 10 (I): N 119.305 119.305 117.198 2.107 RESID 10 (I): HA 3.739 3.739 4.102 -0.363 RESID 10 (I): C 177.596 177.596 177.607 -0.011 RESID 10 (I): CA 64.534 64.534 63.248 1.286 RESID 10 (I): CB 38.223 38.223 38.794 -0.571 RESID 10 (I): H 8.101 8.101 7.499 0.602 RESID 11 (A): N 121.508 121.508 123.322 -1.814 RESID 11 (A): HA 3.942 3.942 3.974 -0.032 RESID 11 (A): C 179.663 179.663 179.484 0.179 RESID 11 (A): CA 55.290 55.290 55.708 -0.418 RESID 11 (A): CB 18.434 18.434 18.349 0.085 RESID 11 (A): H 7.999 7.999 8.645 -0.646 RESID 12 (K): N 115.687 115.687 116.256 -0.569 RESID 12 (K): HA 4.059 4.059 4.202 -0.143 RESID 12 (K): CA 59.187 59.187 58.361 0.827 RESID 12 (K): CB 32.600 32.600 32.564 0.036 RESID 12 (K): H 8.058 8.058 7.719 0.339 RESID 13 (K): N 120.587 120.587 118.998 1.589 RESID 13 (K): HA 4.143 4.143 4.170 -0.027 RESID 13 (K): C 178.141 178.141 178.100 0.041 RESID 13 (K): CA 58.685 58.685 58.416 0.269 RESID 13 (K): CB 32.600 32.600 32.544 0.056 RESID 13 (K): H 7.826 7.826 7.819 0.007 RESID 14 (K): N 116.430 116.430 116.721 -0.291 RESID 14 (K): HA 4.288 4.288 4.328 -0.040 RESID 14 (K): CA 56.651 56.651 55.944 0.707 RESID 14 (K): CB 32.979 32.979 32.927 0.052 RESID 14 (K): H 8.025 8.025 8.113 -0.088 RESID 15 (G): N 108.661 108.661 106.716 1.945 RESID 15 (G): C 174.966 174.966 175.298 -0.332 RESID 15 (G): CA 46.409 46.409 45.624 0.785 RESID 15 (G): H 7.885 7.885 7.796 0.089 RESID 16 (K): N 117.160 117.160 118.753 -1.593 RESID 16 (K): HA 4.407 4.407 4.411 -0.004 RESID 16 (K): C 175.840 175.840 176.811 -0.971 RESID 16 (K): CA 54.744 54.744 55.528 -0.784 RESID 16 (K): CB 32.897 32.897 32.733 0.164 RESID 16 (K): H 8.299 8.299 7.992 0.307 RESID 17 (C): N 123.378 123.378 122.226 1.152 RESID 17 (C): HA 4.331 4.331 4.213 0.118 RESID 17 (C): C 172.022 172.022 173.496 -1.474 RESID 17 (C): CA 56.795 56.795 60.301 -3.506 RESID 17 (C): CB 39.930 39.930 25.207 14.723 RESID 17 (C): H 8.691 8.691 7.571 1.120 RESID 18 (K): N 121.370 121.370 126.665 -5.295 RESID 18 (K): HA 4.538 4.538 4.451 0.087 RESID 18 (K): CB 35.840 35.840 36.329 -0.489 RESID 18 (K): H 7.708 7.708 8.281 -0.573 RESID 19 (G): N 111.141 111.141 109.410 1.731 RESID 19 (G): C 174.356 174.356 173.727 0.629 RESID 19 (G): CA 45.353 45.353 46.299 -0.946 RESID 19 (G): H 9.036 9.036 8.465 0.571 RESID 20 (P): HA 4.371 4.371 4.342 0.029 RESID 20 (P): C 178.505 178.505 178.183 0.322 RESID 20 (P): CA 64.938 64.938 64.995 -0.057 RESID 20 (P): CB 32.256 32.256 31.805 0.451 RESID 21 (L): N 116.727 116.727 120.108 -3.381 RESID 21 (L): HA 4.154 4.154 4.096 0.058 RESID 21 (L): CA 56.895 56.895 57.614 -0.719 RESID 21 (L): CB 41.972 41.972 41.611 0.361 RESID 21 (L): H 7.625 7.625 7.986 -0.361 RESID 22 (K): N 118.668 118.668 119.296 -0.628 RESID 22 (K): HA 4.063 4.063 4.043 0.020 RESID 22 (K): CA 59.719 59.719 58.855 0.864 RESID 22 (K): CB 32.167 32.167 31.565 0.602 RESID 22 (K): H 7.583 7.583 7.517 0.066 RESID 23 (L): N 116.195 116.195 119.769 -3.574 RESID 23 (L): HA 4.270 4.270 4.180 0.090 RESID 23 (L): CA 56.820 56.820 57.782 -0.962 RESID 23 (L): CB 41.944 41.944 41.299 0.645 RESID 23 (L): H 7.330 7.330 7.515 -0.185 RESID 24 (V): N 115.225 115.225 120.140 -4.915 RESID 24 (V): HA 3.982 3.982 3.610 0.372 RESID 24 (V): CA 64.319 64.319 66.993 -2.675 RESID 24 (V): CB 33.258 33.258 31.886 1.372 RESID 24 (V): H 7.326 7.326 8.481 -1.155 RESID 25 (C): N 115.376 115.376 116.327 -0.951 RESID 25 (C): HA 4.061 4.061 4.719 -0.658 RESID 25 (C): C 174.297 174.297 173.901 0.396 RESID 25 (C): CB 38.233 38.233 26.759 11.474 RESID 25 (C): H 8.258 8.258 8.458 -0.200 RESID 26 (K): N 119.613 119.613 121.996 -2.383 RESID 26 (K): HA 4.173 4.173 4.031 0.142 RESID 26 (K): C 175.125 175.125 175.165 -0.040 RESID 26 (K): CA 56.792 56.792 57.022 -0.230 RESID 26 (K): H 7.978 7.978 7.559 0.419 N HA C CA CB H RESID 3 (P): ----- 0.080 0.437 0.323 -0.255 ----- RESID 4 (R): -1.996 0.057 ----- -0.193 0.596 -0.044 RESID 5 (K): -0.123 -0.109 1.186 0.691 0.803 0.433 RESID 6 (I): 0.414 0.014 2.105 -0.921 -0.770 -0.192 RESID 7 (L): -0.527 0.039 1.378 0.217 0.907 -0.288 RESID 8 (C): -1.949 0.400 ----- ----- 11.149 0.596 RESID 9 (A): 2.059 0.049 2.396 0.664 -0.014 -0.007 RESID 10 (I): 2.107 -0.363 -0.011 1.286 -0.571 0.602 RESID 11 (A): -1.814 -0.032 0.179 -0.418 0.085 -0.646 RESID 12 (K): -0.569 -0.143 ----- 0.827 0.036 0.339 RESID 13 (K): 1.589 -0.027 0.041 0.269 0.056 0.007 RESID 14 (K): -0.291 -0.040 ----- 0.707 0.052 -0.088 RESID 15 (G): 1.945 ----- -0.332 0.785 ----- 0.089 RESID 16 (K): -1.593 -0.004 -0.971 -0.784 0.164 0.307 RESID 17 (C): 1.152 0.118 -1.474 -3.506 14.723 1.120 RESID 18 (K): -5.295 0.087 ----- ----- -0.489 -0.573 RESID 19 (G): 1.731 ----- 0.629 -0.946 ----- 0.571 RESID 20 (P): ----- 0.029 0.322 -0.057 0.451 ----- RESID 21 (L): -3.381 0.058 ----- -0.719 0.361 -0.361 RESID 22 (K): -0.628 0.020 ----- 0.864 0.602 0.066 RESID 23 (L): -3.574 0.090 ----- -0.962 0.645 -0.185 RESID 24 (V): -4.915 0.372 ----- -2.675 1.372 -1.155 RESID 25 (C): -0.951 -0.658 0.396 ----- 11.474 -0.200 RESID 26 (K): -2.383 0.142 -0.040 -0.230 ----- 0.419 DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 23 Average Difference: 0.823 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 27 Average Difference: -0.074 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 15 Average Difference: -0.416 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 22 Average Difference: 0.223 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 4.665 ppm Count: 22 Average Difference: -1.887 +/- 4.367 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 23 Average Difference: -0.052 +/- 0.495 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 121.895 0.673 RESID 2 (L): HA 4.646 4.646 4.494 0.152 RESID 2 (L): CA 53.404 53.404 53.560 -0.156 RESID 2 (L): CB 42.567 42.567 42.447 0.120 RESID 2 (L): H 8.622 8.622 8.262 0.360 RESID 3 (P): HA 4.500 4.500 4.485 0.015 RESID 3 (P): C 177.335 177.335 177.486 -0.151 RESID 3 (P): CA 62.864 62.864 62.945 -0.081 RESID 3 (P): CB 32.406 32.406 32.587 -0.182 RESID 4 (R): N 124.305 124.305 123.696 0.609 RESID 4 (R): HA 3.994 3.994 3.923 0.071 RESID 4 (R): CA 59.115 59.115 60.344 -1.229 RESID 4 (R): CB 30.298 30.298 30.048 0.250 RESID 4 (R): H 8.721 8.721 8.765 -0.044 RESID 5 (K): N 117.116 117.116 116.913 0.203 RESID 5 (K): HA 4.048 4.048 4.141 -0.093 RESID 5 (K): C 178.657 178.657 178.005 0.652 RESID 5 (K): CA 59.163 59.163 58.895 0.268 RESID 5 (K): CB 32.635 32.635 31.752 0.883 RESID 5 (K): H 8.686 8.686 8.401 0.285 RESID 6 (I): N 119.465 119.465 119.677 -0.212 RESID 6 (I): HA 4.007 4.007 3.919 0.088 RESID 6 (I): C 180.162 180.162 178.352 1.810 RESID 6 (I): CA 62.758 62.758 63.669 -0.910 RESID 6 (I): CB 37.885 37.885 38.621 -0.736 RESID 6 (I): H 7.364 7.364 7.511 -0.147 RESID 7 (L): N 121.958 121.958 121.574 0.384 RESID 7 (L): HA 4.038 4.038 3.882 0.156 RESID 7 (L): C 179.647 179.647 178.531 1.116 RESID 7 (L): CA 58.045 58.045 58.036 0.009 RESID 7 (L): CB 42.252 42.252 41.350 0.902 RESID 7 (L): H 8.080 8.080 8.392 -0.312 RESID 8 (C): N 115.638 115.638 118.173 -2.535 RESID 8 (C): HA 4.548 4.548 4.093 0.455 RESID 8 (C): CB 36.142 36.142 25.255 10.887 RESID 8 (C): H 8.730 8.730 8.392 0.338 RESID 9 (A): N 124.009 124.009 121.846 2.163 RESID 9 (A): HA 4.184 4.184 4.108 0.076 RESID 9 (A): C 180.836 180.836 179.111 1.725 RESID 9 (A): CA 55.477 55.477 54.907 0.570 RESID 9 (A): CB 18.171 18.171 18.337 -0.166 RESID 9 (A): H 7.736 7.736 7.770 -0.034 RESID 10 (I): N 119.305 119.305 118.886 0.419 RESID 10 (I): HA 3.739 3.739 3.898 -0.159 RESID 10 (I): C 177.596 177.596 177.793 -0.197 RESID 10 (I): CA 64.534 64.534 62.088 2.446 RESID 10 (I): CB 38.223 38.223 36.757 1.466 RESID 10 (I): H 8.101 8.101 7.249 0.852 RESID 11 (A): N 121.508 121.508 123.151 -1.643 RESID 11 (A): HA 3.942 3.942 3.929 0.013 RESID 11 (A): C 179.663 179.663 179.642 0.021 RESID 11 (A): CA 55.290 55.290 55.726 -0.436 RESID 11 (A): CB 18.434 18.434 18.096 0.338 RESID 11 (A): H 7.999 7.999 8.599 -0.600 RESID 12 (K): N 115.687 115.687 117.401 -1.714 RESID 12 (K): HA 4.059 4.059 4.120 -0.061 RESID 12 (K): CA 59.187 59.187 58.738 0.449 RESID 12 (K): CB 32.600 32.600 32.543 0.057 RESID 12 (K): H 8.058 8.058 8.102 -0.044 RESID 13 (K): N 120.587 120.587 118.277 2.310 RESID 13 (K): HA 4.143 4.143 4.170 -0.027 RESID 13 (K): C 178.141 178.141 178.302 -0.161 RESID 13 (K): CA 58.685 58.685 58.558 0.127 RESID 13 (K): CB 32.600 32.600 32.674 -0.074 RESID 13 (K): H 7.826 7.826 7.640 0.186 RESID 14 (K): N 116.430 116.430 116.671 -0.241 RESID 14 (K): HA 4.288 4.288 4.307 -0.019 RESID 14 (K): CA 56.651 56.651 55.849 0.802 RESID 14 (K): CB 32.979 32.979 33.078 -0.099 RESID 14 (K): H 8.025 8.025 8.059 -0.034 RESID 15 (G): N 108.661 108.661 106.827 1.834 RESID 15 (G): C 174.966 174.966 175.060 -0.094 RESID 15 (G): CA 46.409 46.409 45.627 0.782 RESID 15 (G): H 7.885 7.885 7.996 -0.111 RESID 16 (K): N 117.160 117.160 118.705 -1.545 RESID 16 (K): HA 4.407 4.407 4.519 -0.112 RESID 16 (K): C 175.840 175.840 176.992 -1.152 RESID 16 (K): CA 54.744 54.744 55.909 -1.165 RESID 16 (K): CB 32.897 32.897 33.515 -0.618 RESID 16 (K): H 8.299 8.299 8.386 -0.087 RESID 17 (C): N 123.378 123.378 119.768 3.610 RESID 17 (C): HA 4.331 4.331 4.489 -0.158 RESID 17 (C): C 172.022 172.022 174.696 -2.674 RESID 17 (C): CA 56.795 56.795 57.416 -0.621 RESID 17 (C): CB 39.930 39.930 24.774 15.156 RESID 17 (C): H 8.691 8.691 7.780 0.911 RESID 18 (K): N 121.370 121.370 124.267 -2.897 RESID 18 (K): HA 4.538 4.538 4.465 0.073 RESID 18 (K): CB 35.840 35.840 36.030 -0.190 RESID 18 (K): H 7.708 7.708 7.840 -0.132 RESID 19 (G): N 111.141 111.141 110.007 1.134 RESID 19 (G): C 174.356 174.356 173.712 0.644 RESID 19 (G): CA 45.353 45.353 46.233 -0.879 RESID 19 (G): H 9.036 9.036 8.501 0.535 RESID 20 (P): HA 4.371 4.371 4.344 0.027 RESID 20 (P): C 178.505 178.505 178.052 0.453 RESID 20 (P): CA 64.938 64.938 64.931 0.007 RESID 20 (P): CB 32.256 32.256 31.799 0.457 RESID 21 (L): N 116.727 116.727 120.068 -3.341 RESID 21 (L): HA 4.154 4.154 4.128 0.026 RESID 21 (L): CA 56.895 56.895 57.249 -0.354 RESID 21 (L): CB 41.972 41.972 41.722 0.250 RESID 21 (L): H 7.625 7.625 7.874 -0.249 RESID 22 (K): N 118.668 118.668 119.625 -0.957 RESID 22 (K): HA 4.063 4.063 3.974 0.089 RESID 22 (K): CA 59.719 59.719 59.815 -0.096 RESID 22 (K): CB 32.167 32.167 32.121 0.046 RESID 22 (K): H 7.583 7.583 7.421 0.162 RESID 23 (L): N 116.195 116.195 118.933 -2.738 RESID 23 (L): HA 4.270 4.270 4.209 0.061 RESID 23 (L): CA 56.820 56.820 57.528 -0.708 RESID 23 (L): CB 41.944 41.944 41.759 0.185 RESID 23 (L): H 7.330 7.330 7.570 -0.240 RESID 24 (V): N 115.225 115.225 118.452 -3.227 RESID 24 (V): HA 3.982 3.982 3.804 0.178 RESID 24 (V): CA 64.319 64.319 65.965 -1.646 RESID 24 (V): CB 33.258 33.258 32.208 1.050 RESID 24 (V): H 7.326 7.326 8.023 -0.697 RESID 25 (C): N 115.376 115.376 116.341 -0.965 RESID 25 (C): HA 4.061 4.061 4.447 -0.386 RESID 25 (C): C 174.297 174.297 174.147 0.150 RESID 25 (C): CB 38.233 38.233 27.199 11.034 RESID 25 (C): H 8.258 8.258 8.166 0.092 RESID 26 (K): N 119.613 119.613 118.780 0.833 RESID 26 (K): HA 4.173 4.173 3.961 0.212 RESID 26 (K): C 175.125 175.125 174.963 0.162 RESID 26 (K): CA 56.792 56.792 57.201 -0.409 RESID 26 (K): H 7.978 7.978 7.943 0.035 N HA C CA CB H RESID 3 (P): ----- 0.015 -0.151 -0.081 -0.182 ----- RESID 4 (R): 0.609 0.071 ----- -1.229 0.250 -0.044 RESID 5 (K): 0.203 -0.093 0.652 0.268 0.883 0.285 RESID 6 (I): -0.212 0.088 1.810 -0.910 -0.736 -0.147 RESID 7 (L): 0.384 0.156 1.116 0.009 0.902 -0.312 RESID 8 (C): -2.535 0.455 ----- ----- 10.887 0.338 RESID 9 (A): 2.163 0.076 1.725 0.570 -0.166 -0.034 RESID 10 (I): 0.419 -0.159 -0.197 2.446 1.466 0.852 RESID 11 (A): -1.643 0.013 0.021 -0.436 0.338 -0.600 RESID 12 (K): -1.714 -0.061 ----- 0.449 0.057 -0.044 RESID 13 (K): 2.310 -0.027 -0.161 0.127 -0.074 0.186 RESID 14 (K): -0.241 -0.019 ----- 0.802 -0.099 -0.034 RESID 15 (G): 1.834 ----- -0.094 0.782 ----- -0.111 RESID 16 (K): -1.545 -0.112 -1.152 -1.165 -0.618 -0.087 RESID 17 (C): 3.610 -0.158 -2.674 -0.621 15.156 0.911 RESID 18 (K): -2.897 0.073 ----- ----- -0.190 -0.132 RESID 19 (G): 1.134 ----- 0.644 -0.879 ----- 0.535 RESID 20 (P): ----- 0.027 0.453 0.007 0.457 ----- RESID 21 (L): -3.341 0.026 ----- -0.354 0.250 -0.249 RESID 22 (K): -0.957 0.089 ----- -0.096 0.046 0.162 RESID 23 (L): -2.738 0.061 ----- -0.708 0.185 -0.240 RESID 24 (V): -3.227 0.178 ----- -1.646 1.050 -0.697 RESID 25 (C): -0.965 -0.386 0.150 ----- 11.034 0.092 RESID 26 (K): 0.833 0.212 0.162 -0.409 ----- 0.035 DATA CS_STAT_INFO N RMS: 1.905 ppm Count: 23 Average Difference: 0.341 +/- 1.916 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 27 Average Difference: -0.085 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 15 Average Difference: -0.154 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 22 Average Difference: 0.147 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 4.653 ppm Count: 22 Average Difference: -1.864 +/- 4.364 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 23 Average Difference: -0.045 +/- 0.389 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.456 -0.888 RESID 2 (L): HA 4.646 4.646 4.474 0.172 RESID 2 (L): CA 53.404 53.404 53.605 -0.201 RESID 2 (L): CB 42.567 42.567 42.393 0.174 RESID 2 (L): H 8.622 8.622 8.260 0.362 RESID 3 (P): HA 4.500 4.500 4.542 -0.042 RESID 3 (P): C 177.335 177.335 177.877 -0.542 RESID 3 (P): CA 62.864 62.864 62.325 0.539 RESID 3 (P): CB 32.406 32.406 32.729 -0.323 RESID 4 (R): N 124.305 124.305 122.456 1.849 RESID 4 (R): HA 3.994 3.994 3.933 0.061 RESID 4 (R): CA 59.115 59.115 59.587 -0.471 RESID 4 (R): CB 30.298 30.298 29.625 0.673 RESID 4 (R): H 8.721 8.721 8.882 -0.161 RESID 5 (K): N 117.116 117.116 116.426 0.690 RESID 5 (K): HA 4.048 4.048 4.136 -0.088 RESID 5 (K): C 178.657 178.657 177.931 0.726 RESID 5 (K): CA 59.163 59.163 58.747 0.416 RESID 5 (K): CB 32.635 32.635 31.604 1.031 RESID 5 (K): H 8.686 8.686 8.381 0.305 RESID 6 (I): N 119.465 119.465 118.543 0.922 RESID 6 (I): HA 4.007 4.007 4.027 -0.020 RESID 6 (I): C 180.162 180.162 177.541 2.621 RESID 6 (I): CA 62.758 62.758 63.466 -0.708 RESID 6 (I): CB 37.885 37.885 38.811 -0.926 RESID 6 (I): H 7.364 7.364 7.529 -0.165 RESID 7 (L): N 121.958 121.958 122.349 -0.391 RESID 7 (L): HA 4.038 4.038 3.955 0.083 RESID 7 (L): C 179.647 179.647 178.459 1.188 RESID 7 (L): CA 58.045 58.045 58.137 -0.092 RESID 7 (L): CB 42.252 42.252 41.521 0.731 RESID 7 (L): H 8.080 8.080 8.245 -0.165 RESID 8 (C): N 115.638 115.638 116.000 -0.362 RESID 8 (C): HA 4.548 4.548 4.190 0.358 RESID 8 (C): CB 36.142 36.142 24.852 11.290 RESID 8 (C): H 8.730 8.730 8.421 0.309 RESID 9 (A): N 124.009 124.009 123.341 0.668 RESID 9 (A): HA 4.184 4.184 4.012 0.172 RESID 9 (A): C 180.836 180.836 179.085 1.751 RESID 9 (A): CA 55.477 55.477 55.358 0.120 RESID 9 (A): CB 18.171 18.171 18.419 -0.248 RESID 9 (A): H 7.736 7.736 7.740 -0.004 RESID 10 (I): N 119.305 119.305 119.147 0.158 RESID 10 (I): HA 3.739 3.739 3.689 0.050 RESID 10 (I): C 177.596 177.596 178.155 -0.559 RESID 10 (I): CA 64.534 64.534 62.833 1.701 RESID 10 (I): CB 38.223 38.223 36.261 1.962 RESID 10 (I): H 8.101 8.101 7.565 0.536 RESID 11 (A): N 121.508 121.508 121.635 -0.127 RESID 11 (A): HA 3.942 3.942 3.960 -0.018 RESID 11 (A): C 179.663 179.663 179.790 -0.127 RESID 11 (A): CA 55.290 55.290 55.489 -0.199 RESID 11 (A): CB 18.434 18.434 18.224 0.210 RESID 11 (A): H 7.999 7.999 8.564 -0.565 RESID 12 (K): N 115.687 115.687 117.034 -1.347 RESID 12 (K): HA 4.059 4.059 4.203 -0.144 RESID 12 (K): CA 59.187 59.187 58.375 0.812 RESID 12 (K): CB 32.600 32.600 32.634 -0.034 RESID 12 (K): H 8.058 8.058 7.567 0.491 RESID 13 (K): N 120.587 120.587 119.684 0.903 RESID 13 (K): HA 4.143 4.143 4.129 0.014 RESID 13 (K): C 178.141 178.141 178.476 -0.335 RESID 13 (K): CA 58.685 58.685 58.680 0.005 RESID 13 (K): CB 32.600 32.600 32.672 -0.072 RESID 13 (K): H 7.826 7.826 8.097 -0.271 RESID 14 (K): N 116.430 116.430 117.366 -0.936 RESID 14 (K): HA 4.288 4.288 4.336 -0.048 RESID 14 (K): CA 56.651 56.651 56.072 0.579 RESID 14 (K): CB 32.979 32.979 32.742 0.236 RESID 14 (K): H 8.025 8.025 8.100 -0.075 RESID 15 (G): N 108.661 108.661 106.950 1.711 RESID 15 (G): C 174.966 174.966 174.802 0.164 RESID 15 (G): CA 46.409 46.409 45.709 0.700 RESID 15 (G): H 7.885 7.885 7.841 0.044 RESID 16 (K): N 117.160 117.160 119.499 -2.339 RESID 16 (K): HA 4.407 4.407 4.305 0.102 RESID 16 (K): C 175.840 175.840 177.462 -1.622 RESID 16 (K): CA 54.744 54.744 56.915 -2.171 RESID 16 (K): CB 32.897 32.897 33.002 -0.105 RESID 16 (K): H 8.299 8.299 7.869 0.430 RESID 17 (C): N 123.378 123.378 121.729 1.649 RESID 17 (C): HA 4.331 4.331 4.275 0.056 RESID 17 (C): C 172.022 172.022 173.658 -1.636 RESID 17 (C): CA 56.795 56.795 60.096 -3.301 RESID 17 (C): CB 39.930 39.930 25.757 14.173 RESID 17 (C): H 8.691 8.691 7.837 0.854 RESID 18 (K): N 121.370 121.370 126.673 -5.303 RESID 18 (K): HA 4.538 4.538 4.442 0.096 RESID 18 (K): CB 35.840 35.840 35.515 0.325 RESID 18 (K): H 7.708 7.708 8.170 -0.462 RESID 19 (G): N 111.141 111.141 110.511 0.630 RESID 19 (G): C 174.356 174.356 173.430 0.926 RESID 19 (G): CA 45.353 45.353 46.541 -1.188 RESID 19 (G): H 9.036 9.036 8.513 0.523 RESID 20 (P): HA 4.371 4.371 4.247 0.124 RESID 20 (P): C 178.505 178.505 177.502 1.003 RESID 20 (P): CA 64.938 64.938 65.295 -0.357 RESID 20 (P): CB 32.256 32.256 31.745 0.511 RESID 21 (L): N 116.727 116.727 116.831 -0.104 RESID 21 (L): HA 4.154 4.154 4.136 0.018 RESID 21 (L): CA 56.895 56.895 57.214 -0.319 RESID 21 (L): CB 41.972 41.972 41.805 0.167 RESID 21 (L): H 7.625 7.625 7.840 -0.215 RESID 22 (K): N 118.668 118.668 120.122 -1.454 RESID 22 (K): HA 4.063 4.063 4.042 0.021 RESID 22 (K): CA 59.719 59.719 59.199 0.520 RESID 22 (K): CB 32.167 32.167 32.100 0.067 RESID 22 (K): H 7.583 7.583 7.503 0.080 RESID 23 (L): N 116.195 116.195 117.383 -1.188 RESID 23 (L): HA 4.270 4.270 4.148 0.122 RESID 23 (L): CA 56.820 56.820 57.061 -0.241 RESID 23 (L): CB 41.944 41.944 41.494 0.450 RESID 23 (L): H 7.330 7.330 7.650 -0.320 RESID 24 (V): N 115.225 115.225 117.176 -1.951 RESID 24 (V): HA 3.982 3.982 3.900 0.082 RESID 24 (V): CA 64.319 64.319 65.116 -0.797 RESID 24 (V): CB 33.258 33.258 33.074 0.184 RESID 24 (V): H 7.326 7.326 7.445 -0.119 RESID 25 (C): N 115.376 115.376 116.784 -1.408 RESID 25 (C): HA 4.061 4.061 4.670 -0.609 RESID 25 (C): C 174.297 174.297 174.133 0.164 RESID 25 (C): CB 38.233 38.233 27.492 10.741 RESID 25 (C): H 8.258 8.258 8.528 -0.270 RESID 26 (K): N 119.613 119.613 117.377 2.236 RESID 26 (K): HA 4.173 4.173 3.988 0.185 RESID 26 (K): C 175.125 175.125 175.258 -0.133 RESID 26 (K): CA 56.792 56.792 57.042 -0.250 RESID 26 (K): H 7.978 7.978 7.987 -0.009 N HA C CA CB H RESID 3 (P): ----- -0.042 -0.542 0.539 -0.323 ----- RESID 4 (R): 1.849 0.061 ----- -0.471 0.673 -0.161 RESID 5 (K): 0.690 -0.088 0.726 0.416 1.031 0.305 RESID 6 (I): 0.922 -0.020 2.621 -0.708 -0.926 -0.165 RESID 7 (L): -0.391 0.083 1.188 -0.092 0.731 -0.165 RESID 8 (C): -0.362 0.358 ----- ----- 11.290 0.309 RESID 9 (A): 0.668 0.172 1.751 0.120 -0.248 -0.004 RESID 10 (I): 0.158 0.050 -0.559 1.701 1.962 0.536 RESID 11 (A): -0.127 -0.018 -0.127 -0.199 0.210 -0.565 RESID 12 (K): -1.347 -0.144 ----- 0.812 -0.034 0.491 RESID 13 (K): 0.903 0.014 -0.335 0.005 -0.072 -0.271 RESID 14 (K): -0.936 -0.048 ----- 0.579 0.236 -0.075 RESID 15 (G): 1.711 ----- 0.164 0.700 ----- 0.044 RESID 16 (K): -2.339 0.102 -1.622 -2.171 -0.105 0.430 RESID 17 (C): 1.649 0.056 -1.636 -3.301 14.173 0.854 RESID 18 (K): -5.303 0.096 ----- ----- 0.325 -0.462 RESID 19 (G): 0.630 ----- 0.926 -1.188 ----- 0.523 RESID 20 (P): ----- 0.124 1.003 -0.357 0.511 ----- RESID 21 (L): -0.104 0.018 ----- -0.319 0.167 -0.215 RESID 22 (K): -1.454 0.021 ----- 0.520 0.067 0.080 RESID 23 (L): -1.188 0.122 ----- -0.241 0.450 -0.320 RESID 24 (V): -1.951 0.082 ----- -0.797 0.184 -0.119 RESID 25 (C): -1.408 -0.609 0.164 ----- 10.741 -0.270 RESID 26 (K): 2.236 0.185 -0.133 -0.250 ----- -0.009 DATA CS_STAT_INFO N RMS: 1.665 ppm Count: 23 Average Difference: 0.277 +/- 1.679 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 27 Average Difference: -0.092 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 15 Average Difference: -0.239 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 22 Average Difference: 0.223 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 4.530 ppm Count: 22 Average Difference: -1.874 +/- 4.221 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 23 Average Difference: -0.049 +/- 0.364 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.483 -0.915 RESID 2 (L): HA 4.646 4.646 4.472 0.174 RESID 2 (L): CA 53.404 53.404 53.609 -0.205 RESID 2 (L): CB 42.567 42.567 42.431 0.136 RESID 2 (L): H 8.622 8.622 8.259 0.363 RESID 3 (P): HA 4.500 4.500 4.580 -0.080 RESID 3 (P): C 177.335 177.335 177.448 -0.113 RESID 3 (P): CA 62.864 62.864 62.171 0.693 RESID 3 (P): CB 32.406 32.406 32.918 -0.512 RESID 4 (R): N 124.305 124.305 122.335 1.970 RESID 4 (R): HA 3.994 3.994 3.900 0.094 RESID 4 (R): CA 59.115 59.115 60.615 -1.500 RESID 4 (R): CB 30.298 30.298 29.951 0.347 RESID 4 (R): H 8.721 8.721 8.811 -0.090 RESID 5 (K): N 117.116 117.116 115.958 1.158 RESID 5 (K): HA 4.048 4.048 4.133 -0.085 RESID 5 (K): C 178.657 178.657 177.406 1.251 RESID 5 (K): CA 59.163 59.163 58.666 0.497 RESID 5 (K): CB 32.635 32.635 31.826 0.809 RESID 5 (K): H 8.686 8.686 8.230 0.456 RESID 6 (I): N 119.465 119.465 118.098 1.367 RESID 6 (I): HA 4.007 4.007 4.125 -0.118 RESID 6 (I): C 180.162 180.162 178.119 2.043 RESID 6 (I): CA 62.758 62.758 62.870 -0.112 RESID 6 (I): CB 37.885 37.885 39.486 -1.601 RESID 6 (I): H 7.364 7.364 7.640 -0.276 RESID 7 (L): N 121.958 121.958 123.014 -1.056 RESID 7 (L): HA 4.038 4.038 3.983 0.055 RESID 7 (L): C 179.647 179.647 178.316 1.331 RESID 7 (L): CA 58.045 58.045 57.910 0.135 RESID 7 (L): CB 42.252 42.252 41.124 1.128 RESID 7 (L): H 8.080 8.080 8.629 -0.549 RESID 8 (C): N 115.638 115.638 117.968 -2.330 RESID 8 (C): HA 4.548 4.548 4.051 0.497 RESID 8 (C): CB 36.142 36.142 25.434 10.708 RESID 8 (C): H 8.730 8.730 8.339 0.391 RESID 9 (A): N 124.009 124.009 122.822 1.187 RESID 9 (A): HA 4.184 4.184 4.226 -0.042 RESID 9 (A): C 180.836 180.836 178.908 1.928 RESID 9 (A): CA 55.477 55.477 54.905 0.572 RESID 9 (A): CB 18.171 18.171 18.340 -0.170 RESID 9 (A): H 7.736 7.736 7.949 -0.213 RESID 10 (I): N 119.305 119.305 118.159 1.146 RESID 10 (I): HA 3.739 3.739 3.858 -0.119 RESID 10 (I): C 177.596 177.596 177.819 -0.223 RESID 10 (I): CA 64.534 64.534 61.983 2.550 RESID 10 (I): CB 38.223 38.223 36.738 1.485 RESID 10 (I): H 8.101 8.101 7.366 0.735 RESID 11 (A): N 121.508 121.508 123.428 -1.920 RESID 11 (A): HA 3.942 3.942 3.911 0.031 RESID 11 (A): C 179.663 179.663 179.671 -0.008 RESID 11 (A): CA 55.290 55.290 55.701 -0.411 RESID 11 (A): CB 18.434 18.434 18.235 0.199 RESID 11 (A): H 7.999 7.999 8.469 -0.470 RESID 12 (K): N 115.687 115.687 116.768 -1.081 RESID 12 (K): HA 4.059 4.059 4.096 -0.037 RESID 12 (K): CA 59.187 59.187 58.780 0.407 RESID 12 (K): CB 32.600 32.600 32.407 0.193 RESID 12 (K): H 8.058 8.058 8.138 -0.080 RESID 13 (K): N 120.587 120.587 119.263 1.324 RESID 13 (K): HA 4.143 4.143 4.135 0.008 RESID 13 (K): C 178.141 178.141 178.192 -0.051 RESID 13 (K): CA 58.685 58.685 58.476 0.209 RESID 13 (K): CB 32.600 32.600 32.448 0.152 RESID 13 (K): H 7.826 7.826 7.473 0.353 RESID 14 (K): N 116.430 116.430 116.738 -0.308 RESID 14 (K): HA 4.288 4.288 4.296 -0.008 RESID 14 (K): CA 56.651 56.651 56.076 0.575 RESID 14 (K): CB 32.979 32.979 32.869 0.110 RESID 14 (K): H 8.025 8.025 8.104 -0.079 RESID 15 (G): N 108.661 108.661 106.956 1.705 RESID 15 (G): C 174.966 174.966 175.186 -0.220 RESID 15 (G): CA 46.409 46.409 45.630 0.779 RESID 15 (G): H 7.885 7.885 8.232 -0.347 RESID 16 (K): N 117.160 117.160 119.698 -2.538 RESID 16 (K): HA 4.407 4.407 4.407 0.000 RESID 16 (K): C 175.840 175.840 176.552 -0.712 RESID 16 (K): CA 54.744 54.744 56.096 -1.352 RESID 16 (K): CB 32.897 32.897 32.564 0.333 RESID 16 (K): H 8.299 8.299 8.142 0.157 RESID 17 (C): N 123.378 123.378 121.575 1.803 RESID 17 (C): HA 4.331 4.331 4.286 0.045 RESID 17 (C): C 172.022 172.022 173.189 -1.167 RESID 17 (C): CA 56.795 56.795 59.515 -2.720 RESID 17 (C): CB 39.930 39.930 24.478 15.452 RESID 17 (C): H 8.691 8.691 7.687 1.004 RESID 18 (K): N 121.370 121.370 126.450 -5.080 RESID 18 (K): HA 4.538 4.538 4.570 -0.032 RESID 18 (K): CB 35.840 35.840 36.465 -0.625 RESID 18 (K): H 7.708 7.708 7.814 -0.106 RESID 19 (G): N 111.141 111.141 110.137 1.004 RESID 19 (G): C 174.356 174.356 173.494 0.862 RESID 19 (G): CA 45.353 45.353 46.534 -1.181 RESID 19 (G): H 9.036 9.036 8.440 0.596 RESID 20 (P): HA 4.371 4.371 4.265 0.106 RESID 20 (P): C 178.505 178.505 178.205 0.300 RESID 20 (P): CA 64.938 64.938 65.581 -0.643 RESID 20 (P): CB 32.256 32.256 31.721 0.535 RESID 21 (L): N 116.727 116.727 117.961 -1.234 RESID 21 (L): HA 4.154 4.154 4.070 0.084 RESID 21 (L): CA 56.895 56.895 57.862 -0.967 RESID 21 (L): CB 41.972 41.972 41.331 0.641 RESID 21 (L): H 7.625 7.625 7.831 -0.206 RESID 22 (K): N 118.668 118.668 119.744 -1.076 RESID 22 (K): HA 4.063 4.063 4.077 -0.014 RESID 22 (K): CA 59.719 59.719 59.302 0.417 RESID 22 (K): CB 32.167 32.167 32.216 -0.049 RESID 22 (K): H 7.583 7.583 7.515 0.068 RESID 23 (L): N 116.195 116.195 120.961 -4.766 RESID 23 (L): HA 4.270 4.270 4.065 0.205 RESID 23 (L): CA 56.820 56.820 57.809 -0.989 RESID 23 (L): CB 41.944 41.944 41.569 0.375 RESID 23 (L): H 7.330 7.330 7.804 -0.474 RESID 24 (V): N 115.225 115.225 117.039 -1.814 RESID 24 (V): HA 3.982 3.982 3.798 0.184 RESID 24 (V): CA 64.319 64.319 65.873 -1.554 RESID 24 (V): CB 33.258 33.258 31.739 1.519 RESID 24 (V): H 7.326 7.326 8.212 -0.886 RESID 25 (C): N 115.376 115.376 115.927 -0.551 RESID 25 (C): HA 4.061 4.061 4.582 -0.521 RESID 25 (C): C 174.297 174.297 174.280 0.017 RESID 25 (C): CB 38.233 38.233 28.387 9.846 RESID 25 (C): H 8.258 8.258 8.102 0.156 RESID 26 (K): N 119.613 119.613 119.445 0.168 RESID 26 (K): HA 4.173 4.173 4.045 0.128 RESID 26 (K): C 175.125 175.125 175.771 -0.646 RESID 26 (K): CA 56.792 56.792 56.996 -0.204 RESID 26 (K): H 7.978 7.978 8.154 -0.176 N HA C CA CB H RESID 3 (P): ----- -0.080 -0.113 0.693 -0.512 ----- RESID 4 (R): 1.970 0.094 ----- -1.500 0.347 -0.090 RESID 5 (K): 1.158 -0.085 1.251 0.497 0.809 0.456 RESID 6 (I): 1.367 -0.118 2.043 -0.112 -1.601 -0.276 RESID 7 (L): -1.056 0.055 1.331 0.135 1.128 -0.549 RESID 8 (C): -2.330 0.497 ----- ----- 10.708 0.391 RESID 9 (A): 1.187 -0.042 1.928 0.572 -0.170 -0.213 RESID 10 (I): 1.146 -0.119 -0.223 2.550 1.485 0.735 RESID 11 (A): -1.920 0.031 -0.008 -0.411 0.199 -0.470 RESID 12 (K): -1.081 -0.037 ----- 0.407 0.193 -0.080 RESID 13 (K): 1.324 0.008 -0.051 0.209 0.152 0.353 RESID 14 (K): -0.308 -0.008 ----- 0.575 0.110 -0.079 RESID 15 (G): 1.705 ----- -0.220 0.779 ----- -0.347 RESID 16 (K): -2.538 0.000 -0.712 -1.352 0.333 0.157 RESID 17 (C): 1.803 0.045 -1.167 -2.720 15.452 1.004 RESID 18 (K): -5.080 -0.032 ----- ----- -0.625 -0.106 RESID 19 (G): 1.004 ----- 0.862 -1.181 ----- 0.596 RESID 20 (P): ----- 0.106 0.300 -0.643 0.535 ----- RESID 21 (L): -1.234 0.084 ----- -0.967 0.641 -0.206 RESID 22 (K): -1.076 -0.014 ----- 0.417 -0.049 0.068 RESID 23 (L): -4.766 0.205 ----- -0.989 0.375 -0.474 RESID 24 (V): -1.814 0.184 ----- -1.554 1.519 -0.886 RESID 25 (C): -0.551 -0.521 0.017 ----- 9.846 0.156 RESID 26 (K): 0.168 0.128 -0.646 -0.204 ----- -0.176 DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 23 Average Difference: 0.515 +/- 1.980 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 27 Average Difference: -0.089 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 15 Average Difference: -0.306 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 22 Average Difference: 0.227 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 4.579 ppm Count: 22 Average Difference: -1.864 +/- 4.281 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 23 Average Difference: -0.014 +/- 0.450 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 120.921 1.647 RESID 2 (L): HA 4.646 4.646 4.160 0.486 RESID 2 (L): CA 53.404 53.404 54.329 -0.925 RESID 2 (L): CB 42.567 42.567 42.317 0.250 RESID 2 (L): H 8.622 8.622 8.244 0.378 RESID 3 (P): HA 4.500 4.500 4.588 -0.088 RESID 3 (P): C 177.335 177.335 178.087 -0.752 RESID 3 (P): CA 62.864 62.864 62.233 0.631 RESID 3 (P): CB 32.406 32.406 32.705 -0.299 RESID 4 (R): N 124.305 124.305 122.138 2.167 RESID 4 (R): HA 3.994 3.994 3.887 0.107 RESID 4 (R): CA 59.115 59.115 60.300 -1.185 RESID 4 (R): CB 30.298 30.298 30.088 0.210 RESID 4 (R): H 8.721 8.721 8.866 -0.145 RESID 5 (K): N 117.116 117.116 117.254 -0.138 RESID 5 (K): HA 4.048 4.048 4.166 -0.118 RESID 5 (K): C 178.657 178.657 177.629 1.028 RESID 5 (K): CA 59.163 59.163 58.837 0.326 RESID 5 (K): CB 32.635 32.635 31.953 0.682 RESID 5 (K): H 8.686 8.686 8.430 0.256 RESID 6 (I): N 119.465 119.465 118.909 0.556 RESID 6 (I): HA 4.007 4.007 4.082 -0.075 RESID 6 (I): C 180.162 180.162 177.837 2.325 RESID 6 (I): CA 62.758 62.758 62.806 -0.048 RESID 6 (I): CB 37.885 37.885 39.221 -1.336 RESID 6 (I): H 7.364 7.364 7.713 -0.349 RESID 7 (L): N 121.958 121.958 122.818 -0.860 RESID 7 (L): HA 4.038 4.038 3.988 0.050 RESID 7 (L): C 179.647 179.647 178.342 1.305 RESID 7 (L): CA 58.045 58.045 57.616 0.429 RESID 7 (L): CB 42.252 42.252 40.990 1.262 RESID 7 (L): H 8.080 8.080 8.566 -0.486 RESID 8 (C): N 115.638 115.638 118.713 -3.075 RESID 8 (C): HA 4.548 4.548 4.009 0.539 RESID 8 (C): CB 36.142 36.142 25.153 10.989 RESID 8 (C): H 8.730 8.730 8.174 0.556 RESID 9 (A): N 124.009 124.009 122.438 1.571 RESID 9 (A): HA 4.184 4.184 3.998 0.186 RESID 9 (A): C 180.836 180.836 179.451 1.385 RESID 9 (A): CA 55.477 55.477 55.266 0.212 RESID 9 (A): CB 18.171 18.171 18.287 -0.116 RESID 9 (A): H 7.736 7.736 8.005 -0.269 RESID 10 (I): N 119.305 119.305 118.305 1.000 RESID 10 (I): HA 3.739 3.739 3.816 -0.077 RESID 10 (I): C 177.596 177.596 177.624 -0.028 RESID 10 (I): CA 64.534 64.534 64.029 0.504 RESID 10 (I): CB 38.223 38.223 38.030 0.193 RESID 10 (I): H 8.101 8.101 7.462 0.639 RESID 11 (A): N 121.508 121.508 123.327 -1.819 RESID 11 (A): HA 3.942 3.942 3.901 0.041 RESID 11 (A): C 179.663 179.663 179.363 0.300 RESID 11 (A): CA 55.290 55.290 55.736 -0.445 RESID 11 (A): CB 18.434 18.434 17.971 0.463 RESID 11 (A): H 7.999 7.999 8.561 -0.562 RESID 12 (K): N 115.687 115.687 116.947 -1.260 RESID 12 (K): HA 4.059 4.059 4.148 -0.089 RESID 12 (K): CA 59.187 59.187 58.575 0.612 RESID 12 (K): CB 32.600 32.600 32.574 0.026 RESID 12 (K): H 8.058 8.058 7.955 0.103 RESID 13 (K): N 120.587 120.587 117.951 2.636 RESID 13 (K): HA 4.143 4.143 4.187 -0.044 RESID 13 (K): C 178.141 178.141 178.305 -0.164 RESID 13 (K): CA 58.685 58.685 58.429 0.256 RESID 13 (K): CB 32.600 32.600 32.807 -0.207 RESID 13 (K): H 7.826 7.826 7.502 0.324 RESID 14 (K): N 116.430 116.430 116.912 -0.482 RESID 14 (K): HA 4.288 4.288 4.343 -0.055 RESID 14 (K): CA 56.651 56.651 55.553 1.098 RESID 14 (K): CB 32.979 32.979 32.800 0.179 RESID 14 (K): H 8.025 8.025 8.162 -0.137 RESID 15 (G): N 108.661 108.661 107.970 0.691 RESID 15 (G): C 174.966 174.966 174.260 0.706 RESID 15 (G): CA 46.409 46.409 45.556 0.853 RESID 15 (G): H 7.885 7.885 7.984 -0.099 RESID 16 (K): N 117.160 117.160 118.476 -1.316 RESID 16 (K): HA 4.407 4.407 4.569 -0.162 RESID 16 (K): C 175.840 175.840 176.877 -1.037 RESID 16 (K): CA 54.744 54.744 55.200 -0.456 RESID 16 (K): CB 32.897 32.897 33.971 -1.074 RESID 16 (K): H 8.299 8.299 8.231 0.068 RESID 17 (C): N 123.378 123.378 120.108 3.270 RESID 17 (C): HA 4.331 4.331 4.529 -0.198 RESID 17 (C): C 172.022 172.022 174.420 -2.398 RESID 17 (C): CA 56.795 56.795 57.071 -0.276 RESID 17 (C): CB 39.930 39.930 25.195 14.735 RESID 17 (C): H 8.691 8.691 7.661 1.030 RESID 18 (K): N 121.370 121.370 123.978 -2.608 RESID 18 (K): HA 4.538 4.538 4.464 0.074 RESID 18 (K): CB 35.840 35.840 34.704 1.136 RESID 18 (K): H 7.708 7.708 7.886 -0.178 RESID 19 (G): N 111.141 111.141 109.271 1.870 RESID 19 (G): C 174.356 174.356 173.821 0.535 RESID 19 (G): CA 45.353 45.353 45.822 -0.469 RESID 19 (G): H 9.036 9.036 8.524 0.512 RESID 20 (P): HA 4.371 4.371 4.338 0.033 RESID 20 (P): C 178.505 178.505 178.061 0.444 RESID 20 (P): CA 64.938 64.938 64.892 0.046 RESID 20 (P): CB 32.256 32.256 31.808 0.448 RESID 21 (L): N 116.727 116.727 120.221 -3.494 RESID 21 (L): HA 4.154 4.154 4.102 0.052 RESID 21 (L): CA 56.895 56.895 57.499 -0.604 RESID 21 (L): CB 41.972 41.972 41.718 0.254 RESID 21 (L): H 7.625 7.625 7.843 -0.218 RESID 22 (K): N 118.668 118.668 119.531 -0.863 RESID 22 (K): HA 4.063 4.063 3.981 0.082 RESID 22 (K): CA 59.719 59.719 59.794 -0.075 RESID 22 (K): CB 32.167 32.167 32.118 0.049 RESID 22 (K): H 7.583 7.583 7.544 0.039 RESID 23 (L): N 116.195 116.195 119.355 -3.160 RESID 23 (L): HA 4.270 4.270 4.191 0.079 RESID 23 (L): CA 56.820 56.820 57.578 -0.758 RESID 23 (L): CB 41.944 41.944 42.020 -0.076 RESID 23 (L): H 7.330 7.330 7.381 -0.051 RESID 24 (V): N 115.225 115.225 120.022 -4.797 RESID 24 (V): HA 3.982 3.982 3.704 0.278 RESID 24 (V): CA 64.319 64.319 67.009 -2.690 RESID 24 (V): CB 33.258 33.258 31.652 1.606 RESID 24 (V): H 7.326 7.326 8.080 -0.754 RESID 25 (C): N 115.376 115.376 116.878 -1.502 RESID 25 (C): HA 4.061 4.061 4.551 -0.490 RESID 25 (C): C 174.297 174.297 173.541 0.756 RESID 25 (C): CB 38.233 38.233 26.507 11.726 RESID 25 (C): H 8.258 8.258 8.453 -0.195 RESID 26 (K): N 119.613 119.613 118.673 0.940 RESID 26 (K): HA 4.173 4.173 3.974 0.199 RESID 26 (K): C 175.125 175.125 175.042 0.083 RESID 26 (K): CA 56.792 56.792 56.892 -0.100 RESID 26 (K): H 7.978 7.978 8.005 -0.027 N HA C CA CB H RESID 3 (P): ----- -0.088 -0.752 0.631 -0.299 ----- RESID 4 (R): 2.167 0.107 ----- -1.185 0.210 -0.145 RESID 5 (K): -0.138 -0.118 1.028 0.326 0.682 0.256 RESID 6 (I): 0.556 -0.075 2.325 -0.048 -1.336 -0.349 RESID 7 (L): -0.860 0.050 1.305 0.429 1.262 -0.486 RESID 8 (C): -3.075 0.539 ----- ----- 10.989 0.556 RESID 9 (A): 1.571 0.186 1.385 0.212 -0.116 -0.269 RESID 10 (I): 1.000 -0.077 -0.028 0.504 0.193 0.639 RESID 11 (A): -1.819 0.041 0.300 -0.445 0.463 -0.562 RESID 12 (K): -1.260 -0.089 ----- 0.612 0.026 0.103 RESID 13 (K): 2.636 -0.044 -0.164 0.256 -0.207 0.324 RESID 14 (K): -0.482 -0.055 ----- 1.098 0.179 -0.137 RESID 15 (G): 0.691 ----- 0.706 0.853 ----- -0.099 RESID 16 (K): -1.316 -0.162 -1.037 -0.456 -1.074 0.068 RESID 17 (C): 3.270 -0.198 -2.398 -0.276 14.735 1.030 RESID 18 (K): -2.608 0.074 ----- ----- 1.136 -0.178 RESID 19 (G): 1.870 ----- 0.535 -0.469 ----- 0.512 RESID 20 (P): ----- 0.033 0.444 0.046 0.448 ----- RESID 21 (L): -3.494 0.052 ----- -0.604 0.254 -0.218 RESID 22 (K): -0.863 0.082 ----- -0.075 0.049 0.039 RESID 23 (L): -3.160 0.079 ----- -0.758 -0.076 -0.051 RESID 24 (V): -4.797 0.278 ----- -2.690 1.606 -0.754 RESID 25 (C): -1.502 -0.490 0.756 ----- 11.726 -0.195 RESID 26 (K): 0.940 0.199 0.083 -0.100 ----- -0.027 DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 23 Average Difference: 0.392 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 27 Average Difference: -0.093 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 15 Average Difference: -0.299 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 22 Average Difference: 0.139 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 4.695 ppm Count: 22 Average Difference: -1.868 +/- 4.409 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 23 Average Difference: -0.019 +/- 0.418 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.521 -0.953 RESID 2 (L): HA 4.646 4.646 4.482 0.164 RESID 2 (L): CA 53.404 53.404 53.819 -0.415 RESID 2 (L): CB 42.567 42.567 42.175 0.392 RESID 2 (L): H 8.622 8.622 8.205 0.417 RESID 3 (P): HA 4.500 4.500 4.621 -0.121 RESID 3 (P): C 177.335 177.335 177.783 -0.448 RESID 3 (P): CA 62.864 62.864 62.325 0.539 RESID 3 (P): CB 32.406 32.406 32.882 -0.476 RESID 4 (R): N 124.305 124.305 123.201 1.104 RESID 4 (R): HA 3.994 3.994 3.897 0.097 RESID 4 (R): CA 59.115 59.115 59.065 0.050 RESID 4 (R): CB 30.298 30.298 29.232 1.066 RESID 4 (R): H 8.721 8.721 8.754 -0.033 RESID 5 (K): N 117.116 117.116 119.118 -2.002 RESID 5 (K): HA 4.048 4.048 4.171 -0.123 RESID 5 (K): C 178.657 178.657 177.436 1.221 RESID 5 (K): CA 59.163 59.163 58.603 0.560 RESID 5 (K): CB 32.635 32.635 31.935 0.700 RESID 5 (K): H 8.686 8.686 8.431 0.255 RESID 6 (I): N 119.465 119.465 118.657 0.808 RESID 6 (I): HA 4.007 4.007 4.060 -0.053 RESID 6 (I): C 180.162 180.162 177.786 2.376 RESID 6 (I): CA 62.758 62.758 62.779 -0.021 RESID 6 (I): CB 37.885 37.885 39.078 -1.193 RESID 6 (I): H 7.364 7.364 7.650 -0.286 RESID 7 (L): N 121.958 121.958 122.456 -0.498 RESID 7 (L): HA 4.038 4.038 3.994 0.044 RESID 7 (L): C 179.647 179.647 178.210 1.437 RESID 7 (L): CA 58.045 58.045 57.711 0.334 RESID 7 (L): CB 42.252 42.252 41.451 0.801 RESID 7 (L): H 8.080 8.080 8.425 -0.345 RESID 8 (C): N 115.638 115.638 118.444 -2.806 RESID 8 (C): HA 4.548 4.548 4.011 0.537 RESID 8 (C): CB 36.142 36.142 25.254 10.888 RESID 8 (C): H 8.730 8.730 8.064 0.666 RESID 9 (A): N 124.009 124.009 123.018 0.991 RESID 9 (A): HA 4.184 4.184 4.036 0.148 RESID 9 (A): C 180.836 180.836 179.469 1.367 RESID 9 (A): CA 55.477 55.477 55.234 0.243 RESID 9 (A): CB 18.171 18.171 18.478 -0.307 RESID 9 (A): H 7.736 7.736 7.694 0.042 RESID 10 (I): N 119.305 119.305 118.679 0.626 RESID 10 (I): HA 3.739 3.739 3.725 0.014 RESID 10 (I): C 177.596 177.596 178.055 -0.459 RESID 10 (I): CA 64.534 64.534 62.583 1.951 RESID 10 (I): CB 38.223 38.223 36.319 1.904 RESID 10 (I): H 8.101 8.101 7.436 0.665 RESID 11 (A): N 121.508 121.508 122.584 -1.076 RESID 11 (A): HA 3.942 3.942 3.938 0.004 RESID 11 (A): C 179.663 179.663 179.684 -0.021 RESID 11 (A): CA 55.290 55.290 55.628 -0.338 RESID 11 (A): CB 18.434 18.434 18.258 0.176 RESID 11 (A): H 7.999 7.999 8.641 -0.642 RESID 12 (K): N 115.687 115.687 116.394 -0.707 RESID 12 (K): HA 4.059 4.059 4.161 -0.102 RESID 12 (K): CA 59.187 59.187 58.460 0.727 RESID 12 (K): CB 32.600 32.600 32.485 0.115 RESID 12 (K): H 8.058 8.058 7.607 0.451 RESID 13 (K): N 120.587 120.587 118.928 1.659 RESID 13 (K): HA 4.143 4.143 4.190 -0.047 RESID 13 (K): C 178.141 178.141 178.268 -0.127 RESID 13 (K): CA 58.685 58.685 58.480 0.205 RESID 13 (K): CB 32.600 32.600 32.755 -0.156 RESID 13 (K): H 7.826 7.826 7.514 0.312 RESID 14 (K): N 116.430 116.430 116.811 -0.381 RESID 14 (K): HA 4.288 4.288 4.341 -0.053 RESID 14 (K): CA 56.651 56.651 55.633 1.018 RESID 14 (K): CB 32.979 32.979 32.806 0.173 RESID 14 (K): H 8.025 8.025 8.169 -0.144 RESID 15 (G): N 108.661 108.661 107.089 1.572 RESID 15 (G): C 174.966 174.966 174.939 0.027 RESID 15 (G): CA 46.409 46.409 45.608 0.801 RESID 15 (G): H 7.885 7.885 7.830 0.055 RESID 16 (K): N 117.160 117.160 118.992 -1.832 RESID 16 (K): HA 4.407 4.407 4.454 -0.047 RESID 16 (K): C 175.840 175.840 176.157 -0.317 RESID 16 (K): CA 54.744 54.744 55.539 -0.795 RESID 16 (K): CB 32.897 32.897 33.510 -0.613 RESID 16 (K): H 8.299 8.299 8.134 0.165 RESID 17 (C): N 123.378 123.378 120.824 2.554 RESID 17 (C): HA 4.331 4.331 4.331 0.000 RESID 17 (C): C 172.022 172.022 173.514 -1.492 RESID 17 (C): CA 56.795 56.795 59.946 -3.151 RESID 17 (C): CB 39.930 39.930 25.472 14.458 RESID 17 (C): H 8.691 8.691 7.902 0.789 RESID 18 (K): N 121.370 121.370 125.650 -4.280 RESID 18 (K): HA 4.538 4.538 4.429 0.108 RESID 18 (K): CB 35.840 35.840 34.495 1.345 RESID 18 (K): H 7.708 7.708 8.157 -0.449 RESID 19 (G): N 111.141 111.141 108.750 2.391 RESID 19 (G): C 174.356 174.356 173.780 0.576 RESID 19 (G): CA 45.353 45.353 45.856 -0.503 RESID 19 (G): H 9.036 9.036 8.477 0.559 RESID 20 (P): HA 4.371 4.371 4.342 0.029 RESID 20 (P): C 178.505 178.505 178.136 0.369 RESID 20 (P): CA 64.938 64.938 64.959 -0.021 RESID 20 (P): CB 32.256 32.256 31.804 0.452 RESID 21 (L): N 116.727 116.727 120.135 -3.408 RESID 21 (L): HA 4.154 4.154 4.096 0.058 RESID 21 (L): CA 56.895 56.895 57.708 -0.813 RESID 21 (L): CB 41.972 41.972 41.723 0.249 RESID 21 (L): H 7.625 7.625 7.916 -0.291 RESID 22 (K): N 118.668 118.668 119.473 -0.805 RESID 22 (K): HA 4.063 4.063 4.020 0.043 RESID 22 (K): CA 59.719 59.719 59.509 0.210 RESID 22 (K): CB 32.167 32.167 32.114 0.054 RESID 22 (K): H 7.583 7.583 7.405 0.178 RESID 23 (L): N 116.195 116.195 119.517 -3.322 RESID 23 (L): HA 4.270 4.270 4.086 0.184 RESID 23 (L): CA 56.820 56.820 57.340 -0.520 RESID 23 (L): CB 41.944 41.944 42.013 -0.069 RESID 23 (L): H 7.330 7.330 7.399 -0.069 RESID 24 (V): N 115.225 115.225 118.144 -2.919 RESID 24 (V): HA 3.982 3.982 3.695 0.287 RESID 24 (V): CA 64.319 64.319 65.972 -1.653 RESID 24 (V): CB 33.258 33.258 32.336 0.922 RESID 24 (V): H 7.326 7.326 8.025 -0.699 RESID 25 (C): N 115.376 115.376 115.993 -0.617 RESID 25 (C): HA 4.061 4.061 4.573 -0.512 RESID 25 (C): C 174.297 174.297 173.794 0.503 RESID 25 (C): CB 38.233 38.233 27.353 10.880 RESID 25 (C): H 8.258 8.258 8.231 0.027 RESID 26 (K): N 119.613 119.613 118.508 1.105 RESID 26 (K): HA 4.173 4.173 3.991 0.182 RESID 26 (K): C 175.125 175.125 175.372 -0.247 RESID 26 (K): CA 56.792 56.792 57.023 -0.231 RESID 26 (K): H 7.978 7.978 7.870 0.108 N HA C CA CB H RESID 3 (P): ----- -0.121 -0.448 0.539 -0.476 ----- RESID 4 (R): 1.104 0.097 ----- 0.050 1.066 -0.033 RESID 5 (K): -2.002 -0.123 1.221 0.560 0.700 0.255 RESID 6 (I): 0.808 -0.053 2.376 -0.021 -1.193 -0.286 RESID 7 (L): -0.498 0.044 1.437 0.334 0.801 -0.345 RESID 8 (C): -2.806 0.537 ----- ----- 10.888 0.666 RESID 9 (A): 0.991 0.148 1.367 0.243 -0.307 0.042 RESID 10 (I): 0.626 0.014 -0.459 1.951 1.904 0.665 RESID 11 (A): -1.076 0.004 -0.021 -0.338 0.176 -0.642 RESID 12 (K): -0.707 -0.102 ----- 0.727 0.115 0.451 RESID 13 (K): 1.659 -0.047 -0.127 0.205 -0.156 0.312 RESID 14 (K): -0.381 -0.053 ----- 1.018 0.173 -0.144 RESID 15 (G): 1.572 ----- 0.027 0.801 ----- 0.055 RESID 16 (K): -1.832 -0.047 -0.317 -0.795 -0.613 0.165 RESID 17 (C): 2.554 0.000 -1.492 -3.151 14.458 0.789 RESID 18 (K): -4.280 0.108 ----- ----- 1.345 -0.449 RESID 19 (G): 2.391 ----- 0.576 -0.503 ----- 0.559 RESID 20 (P): ----- 0.029 0.369 -0.021 0.452 ----- RESID 21 (L): -3.408 0.058 ----- -0.813 0.249 -0.291 RESID 22 (K): -0.805 0.043 ----- 0.210 0.054 0.178 RESID 23 (L): -3.322 0.184 ----- -0.520 -0.069 -0.069 RESID 24 (V): -2.919 0.287 ----- -1.653 0.922 -0.699 RESID 25 (C): -0.617 -0.512 0.503 ----- 10.880 0.027 RESID 26 (K): 1.105 0.182 -0.247 -0.231 ----- 0.108 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 23 Average Difference: 0.556 +/- 1.948 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 27 Average Difference: -0.093 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 15 Average Difference: -0.318 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 22 Average Difference: 0.083 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 4.558 ppm Count: 22 Average Difference: -1.898 +/- 4.242 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 23 Average Difference: -0.075 +/- 0.411 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.448 -0.880 RESID 2 (L): HA 4.646 4.646 4.471 0.175 RESID 2 (L): CA 53.404 53.404 53.617 -0.213 RESID 2 (L): CB 42.567 42.567 42.458 0.109 RESID 2 (L): H 8.622 8.622 8.263 0.359 RESID 3 (P): HA 4.500 4.500 4.548 -0.048 RESID 3 (P): C 177.335 177.335 177.556 -0.221 RESID 3 (P): CA 62.864 62.864 62.153 0.711 RESID 3 (P): CB 32.406 32.406 32.870 -0.464 RESID 4 (R): N 124.305 124.305 122.246 2.059 RESID 4 (R): HA 3.994 3.994 3.998 -0.004 RESID 4 (R): CA 59.115 59.115 59.460 -0.345 RESID 4 (R): CB 30.298 30.298 29.453 0.845 RESID 4 (R): H 8.721 8.721 8.837 -0.116 RESID 5 (K): N 117.116 117.116 118.554 -1.438 RESID 5 (K): HA 4.048 4.048 4.170 -0.122 RESID 5 (K): C 178.657 178.657 177.424 1.233 RESID 5 (K): CA 59.163 59.163 58.653 0.510 RESID 5 (K): CB 32.635 32.635 31.738 0.897 RESID 5 (K): H 8.686 8.686 8.372 0.314 RESID 6 (I): N 119.465 119.465 118.593 0.872 RESID 6 (I): HA 4.007 4.007 4.102 -0.095 RESID 6 (I): C 180.162 180.162 177.805 2.357 RESID 6 (I): CA 62.758 62.758 62.628 0.130 RESID 6 (I): CB 37.885 37.885 39.465 -1.580 RESID 6 (I): H 7.364 7.364 7.752 -0.388 RESID 7 (L): N 121.958 121.958 122.742 -0.784 RESID 7 (L): HA 4.038 4.038 3.982 0.056 RESID 7 (L): C 179.647 179.647 178.346 1.301 RESID 7 (L): CA 58.045 58.045 57.723 0.322 RESID 7 (L): CB 42.252 42.252 41.077 1.175 RESID 7 (L): H 8.080 8.080 8.545 -0.465 RESID 8 (C): N 115.638 115.638 118.684 -3.046 RESID 8 (C): HA 4.548 4.548 3.974 0.574 RESID 8 (C): CB 36.142 36.142 25.503 10.639 RESID 8 (C): H 8.730 8.730 8.248 0.482 RESID 9 (A): N 124.009 124.009 122.750 1.259 RESID 9 (A): HA 4.184 4.184 4.024 0.160 RESID 9 (A): C 180.836 180.836 179.603 1.233 RESID 9 (A): CA 55.477 55.477 55.187 0.290 RESID 9 (A): CB 18.171 18.171 18.428 -0.257 RESID 9 (A): H 7.736 7.736 7.697 0.038 RESID 10 (I): N 119.305 119.305 118.513 0.792 RESID 10 (I): HA 3.739 3.739 3.718 0.021 RESID 10 (I): C 177.596 177.596 178.030 -0.434 RESID 10 (I): CA 64.534 64.534 62.612 1.921 RESID 10 (I): CB 38.223 38.223 36.301 1.922 RESID 10 (I): H 8.101 8.101 7.400 0.701 RESID 11 (A): N 121.508 121.508 122.340 -0.832 RESID 11 (A): HA 3.942 3.942 3.963 -0.021 RESID 11 (A): C 179.663 179.663 179.141 0.522 RESID 11 (A): CA 55.290 55.290 55.625 -0.335 RESID 11 (A): CB 18.434 18.434 18.466 -0.032 RESID 11 (A): H 7.999 7.999 8.525 -0.526 RESID 12 (K): N 115.687 115.687 115.117 0.570 RESID 12 (K): HA 4.059 4.059 4.283 -0.224 RESID 12 (K): CA 59.187 59.187 57.810 1.377 RESID 12 (K): CB 32.600 32.600 32.405 0.195 RESID 12 (K): H 8.058 8.058 7.576 0.482 RESID 13 (K): N 120.587 120.587 120.526 0.061 RESID 13 (K): HA 4.143 4.143 4.248 -0.105 RESID 13 (K): C 178.141 178.141 178.419 -0.278 RESID 13 (K): CA 58.685 58.685 58.398 0.287 RESID 13 (K): CB 32.600 32.600 32.330 0.270 RESID 13 (K): H 7.826 7.826 7.611 0.215 RESID 14 (K): N 116.430 116.430 116.949 -0.519 RESID 14 (K): HA 4.288 4.288 4.377 -0.089 RESID 14 (K): CA 56.651 56.651 55.625 1.026 RESID 14 (K): CB 32.979 32.979 32.854 0.125 RESID 14 (K): H 8.025 8.025 8.239 -0.214 RESID 15 (G): N 108.661 108.661 106.994 1.667 RESID 15 (G): C 174.966 174.966 174.718 0.248 RESID 15 (G): CA 46.409 46.409 45.616 0.793 RESID 15 (G): H 7.885 7.885 7.740 0.145 RESID 16 (K): N 117.160 117.160 118.953 -1.793 RESID 16 (K): HA 4.407 4.407 4.378 0.029 RESID 16 (K): C 175.840 175.840 177.045 -1.205 RESID 16 (K): CA 54.744 54.744 55.933 -1.189 RESID 16 (K): CB 32.897 32.897 33.414 -0.517 RESID 16 (K): H 8.299 8.299 7.945 0.354 RESID 17 (C): N 123.378 123.378 121.761 1.617 RESID 17 (C): HA 4.331 4.331 4.250 0.080 RESID 17 (C): C 172.022 172.022 173.647 -1.625 RESID 17 (C): CA 56.795 56.795 60.629 -3.834 RESID 17 (C): CB 39.930 39.930 24.973 14.957 RESID 17 (C): H 8.691 8.691 7.625 1.066 RESID 18 (K): N 121.370 121.370 126.464 -5.094 RESID 18 (K): HA 4.538 4.538 4.425 0.113 RESID 18 (K): CB 35.840 35.840 36.210 -0.370 RESID 18 (K): H 7.708 7.708 8.147 -0.439 RESID 19 (G): N 111.141 111.141 110.455 0.686 RESID 19 (G): C 174.356 174.356 173.695 0.661 RESID 19 (G): CA 45.353 45.353 46.572 -1.218 RESID 19 (G): H 9.036 9.036 8.570 0.466 RESID 20 (P): HA 4.371 4.371 4.289 0.082 RESID 20 (P): C 178.505 178.505 178.359 0.146 RESID 20 (P): CA 64.938 64.938 65.241 -0.303 RESID 20 (P): CB 32.256 32.256 31.745 0.511 RESID 21 (L): N 116.727 116.727 119.390 -2.663 RESID 21 (L): HA 4.154 4.154 4.047 0.107 RESID 21 (L): CA 56.895 56.895 57.615 -0.720 RESID 21 (L): CB 41.972 41.972 41.888 0.084 RESID 21 (L): H 7.625 7.625 8.035 -0.410 RESID 22 (K): N 118.668 118.668 119.637 -0.969 RESID 22 (K): HA 4.063 4.063 4.029 0.034 RESID 22 (K): CA 59.719 59.719 59.215 0.504 RESID 22 (K): CB 32.167 32.167 32.235 -0.068 RESID 22 (K): H 7.583 7.583 7.465 0.118 RESID 23 (L): N 116.195 116.195 120.485 -4.290 RESID 23 (L): HA 4.270 4.270 4.071 0.199 RESID 23 (L): CA 56.820 56.820 57.807 -0.987 RESID 23 (L): CB 41.944 41.944 42.211 -0.267 RESID 23 (L): H 7.330 7.330 7.452 -0.122 RESID 24 (V): N 115.225 115.225 119.371 -4.146 RESID 24 (V): HA 3.982 3.982 3.765 0.217 RESID 24 (V): CA 64.319 64.319 65.960 -1.641 RESID 24 (V): CB 33.258 33.258 32.058 1.200 RESID 24 (V): H 7.326 7.326 8.198 -0.872 RESID 25 (C): N 115.376 115.376 117.497 -2.121 RESID 25 (C): HA 4.061 4.061 4.560 -0.499 RESID 25 (C): C 174.297 174.297 174.147 0.150 RESID 25 (C): CB 38.233 38.233 27.435 10.798 RESID 25 (C): H 8.258 8.258 8.630 -0.372 RESID 26 (K): N 119.613 119.613 120.997 -1.384 RESID 26 (K): HA 4.173 4.173 4.043 0.130 RESID 26 (K): C 175.125 175.125 175.045 0.080 RESID 26 (K): CA 56.792 56.792 57.083 -0.291 RESID 26 (K): H 7.978 7.978 7.874 0.104 N HA C CA CB H RESID 3 (P): ----- -0.048 -0.221 0.711 -0.464 ----- RESID 4 (R): 2.059 -0.004 ----- -0.345 0.845 -0.116 RESID 5 (K): -1.438 -0.122 1.233 0.510 0.897 0.314 RESID 6 (I): 0.872 -0.095 2.357 0.130 -1.580 -0.388 RESID 7 (L): -0.784 0.056 1.301 0.322 1.175 -0.465 RESID 8 (C): -3.046 0.574 ----- ----- 10.639 0.482 RESID 9 (A): 1.259 0.160 1.233 0.290 -0.257 0.038 RESID 10 (I): 0.792 0.021 -0.434 1.921 1.922 0.701 RESID 11 (A): -0.832 -0.021 0.522 -0.335 -0.032 -0.526 RESID 12 (K): 0.570 -0.224 ----- 1.377 0.195 0.482 RESID 13 (K): 0.061 -0.105 -0.278 0.287 0.270 0.215 RESID 14 (K): -0.519 -0.089 ----- 1.026 0.125 -0.214 RESID 15 (G): 1.667 ----- 0.248 0.793 ----- 0.145 RESID 16 (K): -1.793 0.029 -1.205 -1.189 -0.517 0.354 RESID 17 (C): 1.617 0.080 -1.625 -3.834 14.957 1.066 RESID 18 (K): -5.094 0.113 ----- ----- -0.370 -0.439 RESID 19 (G): 0.686 ----- 0.661 -1.218 ----- 0.466 RESID 20 (P): ----- 0.082 0.146 -0.303 0.511 ----- RESID 21 (L): -2.663 0.107 ----- -0.720 0.084 -0.410 RESID 22 (K): -0.969 0.034 ----- 0.504 -0.068 0.118 RESID 23 (L): -4.290 0.199 ----- -0.987 -0.267 -0.122 RESID 24 (V): -4.146 0.217 ----- -1.641 1.200 -0.872 RESID 25 (C): -2.121 -0.499 0.150 ----- 10.798 -0.372 RESID 26 (K): -1.384 0.130 0.080 -0.291 ----- 0.104 DATA CS_STAT_INFO N RMS: 2.150 ppm Count: 23 Average Difference: 0.886 +/- 2.003 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 27 Average Difference: -0.092 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 15 Average Difference: -0.278 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 22 Average Difference: 0.146 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 4.598 ppm Count: 22 Average Difference: -1.826 +/- 4.320 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 23 Average Difference: -0.040 +/- 0.462 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 120.768 1.800 RESID 2 (L): HA 4.646 4.646 4.160 0.486 RESID 2 (L): CA 53.404 53.404 54.238 -0.834 RESID 2 (L): CB 42.567 42.567 42.275 0.292 RESID 2 (L): H 8.622 8.622 8.253 0.369 RESID 3 (P): HA 4.500 4.500 4.600 -0.100 RESID 3 (P): C 177.335 177.335 178.026 -0.691 RESID 3 (P): CA 62.864 62.864 62.223 0.641 RESID 3 (P): CB 32.406 32.406 32.622 -0.216 RESID 4 (R): N 124.305 124.305 121.603 2.702 RESID 4 (R): HA 3.994 3.994 3.864 0.130 RESID 4 (R): CA 59.115 59.115 60.602 -1.487 RESID 4 (R): CB 30.298 30.298 29.918 0.381 RESID 4 (R): H 8.721 8.721 8.803 -0.082 RESID 5 (K): N 117.116 117.116 119.657 -2.541 RESID 5 (K): HA 4.048 4.048 4.184 -0.136 RESID 5 (K): C 178.657 178.657 177.132 1.525 RESID 5 (K): CA 59.163 59.163 58.538 0.625 RESID 5 (K): CB 32.635 32.635 31.465 1.170 RESID 5 (K): H 8.686 8.686 8.415 0.271 RESID 6 (I): N 119.465 119.465 119.161 0.304 RESID 6 (I): HA 4.007 4.007 4.089 -0.082 RESID 6 (I): C 180.162 180.162 178.102 2.060 RESID 6 (I): CA 62.758 62.758 62.518 0.240 RESID 6 (I): CB 37.885 37.885 39.169 -1.284 RESID 6 (I): H 7.364 7.364 7.696 -0.332 RESID 7 (L): N 121.958 121.958 122.821 -0.863 RESID 7 (L): HA 4.038 4.038 3.982 0.056 RESID 7 (L): C 179.647 179.647 178.361 1.286 RESID 7 (L): CA 58.045 58.045 57.754 0.291 RESID 7 (L): CB 42.252 42.252 41.104 1.148 RESID 7 (L): H 8.080 8.080 8.535 -0.455 RESID 8 (C): N 115.638 115.638 118.370 -2.732 RESID 8 (C): HA 4.548 4.548 4.010 0.538 RESID 8 (C): CB 36.142 36.142 25.362 10.780 RESID 8 (C): H 8.730 8.730 8.386 0.344 RESID 9 (A): N 124.009 124.009 123.297 0.712 RESID 9 (A): HA 4.184 4.184 4.016 0.168 RESID 9 (A): C 180.836 180.836 179.432 1.404 RESID 9 (A): CA 55.477 55.477 55.341 0.136 RESID 9 (A): CB 18.171 18.171 18.413 -0.242 RESID 9 (A): H 7.736 7.736 7.736 0.000 RESID 10 (I): N 119.305 119.305 118.928 0.377 RESID 10 (I): HA 3.739 3.739 3.696 0.043 RESID 10 (I): C 177.596 177.596 178.083 -0.487 RESID 10 (I): CA 64.534 64.534 62.775 1.759 RESID 10 (I): CB 38.223 38.223 36.249 1.974 RESID 10 (I): H 8.101 8.101 7.476 0.625 RESID 11 (A): N 121.508 121.508 123.114 -1.606 RESID 11 (A): HA 3.942 3.942 3.968 -0.026 RESID 11 (A): C 179.663 179.663 179.484 0.179 RESID 11 (A): CA 55.290 55.290 55.322 -0.032 RESID 11 (A): CB 18.434 18.434 18.473 -0.039 RESID 11 (A): H 7.999 7.999 8.561 -0.562 RESID 12 (K): N 115.687 115.687 116.785 -1.098 RESID 12 (K): HA 4.059 4.059 4.119 -0.060 RESID 12 (K): CA 59.187 59.187 58.653 0.534 RESID 12 (K): CB 32.600 32.600 32.560 0.040 RESID 12 (K): H 8.058 8.058 7.721 0.337 RESID 13 (K): N 120.587 120.587 119.713 0.874 RESID 13 (K): HA 4.143 4.143 4.127 0.016 RESID 13 (K): C 178.141 178.141 178.541 -0.400 RESID 13 (K): CA 58.685 58.685 58.646 0.039 RESID 13 (K): CB 32.600 32.600 32.630 -0.030 RESID 13 (K): H 7.826 7.826 7.970 -0.144 RESID 14 (K): N 116.430 116.430 116.662 -0.232 RESID 14 (K): HA 4.288 4.288 4.324 -0.036 RESID 14 (K): CA 56.651 56.651 55.758 0.893 RESID 14 (K): CB 32.979 32.979 32.666 0.313 RESID 14 (K): H 8.025 8.025 8.146 -0.121 RESID 15 (G): N 108.661 108.661 107.085 1.576 RESID 15 (G): C 174.966 174.966 174.604 0.362 RESID 15 (G): CA 46.409 46.409 45.596 0.813 RESID 15 (G): H 7.885 7.885 7.766 0.119 RESID 16 (K): N 117.160 117.160 121.829 -4.669 RESID 16 (K): HA 4.407 4.407 4.626 -0.219 RESID 16 (K): C 175.840 175.840 174.755 1.085 RESID 16 (K): CA 54.744 54.744 54.758 -0.014 RESID 16 (K): CB 32.897 32.897 31.811 1.086 RESID 16 (K): H 8.299 8.299 7.879 0.420 RESID 17 (C): N 123.378 123.378 121.629 1.749 RESID 17 (C): HA 4.331 4.331 4.724 -0.393 RESID 17 (C): C 172.022 172.022 173.030 -1.008 RESID 17 (C): CA 56.795 56.795 58.571 -1.776 RESID 17 (C): CB 39.930 39.930 28.181 11.749 RESID 17 (C): H 8.691 8.691 7.942 0.749 RESID 18 (K): N 121.370 121.370 126.274 -4.904 RESID 18 (K): HA 4.538 4.538 4.469 0.069 RESID 18 (K): CB 35.840 35.840 35.902 -0.062 RESID 18 (K): H 7.708 7.708 8.284 -0.576 RESID 19 (G): N 111.141 111.141 110.290 0.851 RESID 19 (G): C 174.356 174.356 173.416 0.940 RESID 19 (G): CA 45.353 45.353 46.553 -1.200 RESID 19 (G): H 9.036 9.036 8.502 0.534 RESID 20 (P): HA 4.371 4.371 4.264 0.107 RESID 20 (P): C 178.505 178.505 178.230 0.275 RESID 20 (P): CA 64.938 64.938 65.605 -0.666 RESID 20 (P): CB 32.256 32.256 31.717 0.539 RESID 21 (L): N 116.727 116.727 117.935 -1.208 RESID 21 (L): HA 4.154 4.154 4.102 0.052 RESID 21 (L): CA 56.895 56.895 57.482 -0.587 RESID 21 (L): CB 41.972 41.972 41.301 0.671 RESID 21 (L): H 7.625 7.625 7.930 -0.305 RESID 22 (K): N 118.668 118.668 119.857 -1.189 RESID 22 (K): HA 4.063 4.063 4.062 0.001 RESID 22 (K): CA 59.719 59.719 59.354 0.365 RESID 22 (K): CB 32.167 32.167 32.318 -0.151 RESID 22 (K): H 7.583 7.583 7.398 0.185 RESID 23 (L): N 116.195 116.195 119.797 -3.602 RESID 23 (L): HA 4.270 4.270 3.992 0.278 RESID 23 (L): CA 56.820 56.820 57.670 -0.850 RESID 23 (L): CB 41.944 41.944 42.227 -0.283 RESID 23 (L): H 7.330 7.330 7.813 -0.483 RESID 24 (V): N 115.225 115.225 115.842 -0.617 RESID 24 (V): HA 3.982 3.982 3.768 0.214 RESID 24 (V): CA 64.319 64.319 65.613 -1.294 RESID 24 (V): CB 33.258 33.258 32.189 1.069 RESID 24 (V): H 7.326 7.326 7.863 -0.537 RESID 25 (C): N 115.376 115.376 116.026 -0.650 RESID 25 (C): HA 4.061 4.061 4.599 -0.538 RESID 25 (C): C 174.297 174.297 173.645 0.652 RESID 25 (C): CB 38.233 38.233 28.120 10.113 RESID 25 (C): H 8.258 8.258 8.320 -0.062 RESID 26 (K): N 119.613 119.613 119.069 0.544 RESID 26 (K): HA 4.173 4.173 4.000 0.173 RESID 26 (K): C 175.125 175.125 175.316 -0.191 RESID 26 (K): CA 56.792 56.792 57.074 -0.282 RESID 26 (K): H 7.978 7.978 8.092 -0.114 N HA C CA CB H RESID 3 (P): ----- -0.100 -0.691 0.641 -0.216 ----- RESID 4 (R): 2.702 0.130 ----- -1.487 0.381 -0.082 RESID 5 (K): -2.541 -0.136 1.525 0.625 1.170 0.271 RESID 6 (I): 0.304 -0.082 2.060 0.240 -1.284 -0.332 RESID 7 (L): -0.863 0.056 1.286 0.291 1.148 -0.455 RESID 8 (C): -2.732 0.538 ----- ----- 10.780 0.344 RESID 9 (A): 0.712 0.168 1.404 0.136 -0.242 0.000 RESID 10 (I): 0.377 0.043 -0.487 1.759 1.974 0.625 RESID 11 (A): -1.606 -0.026 0.179 -0.032 -0.039 -0.562 RESID 12 (K): -1.098 -0.060 ----- 0.534 0.040 0.337 RESID 13 (K): 0.874 0.016 -0.400 0.039 -0.030 -0.144 RESID 14 (K): -0.232 -0.036 ----- 0.893 0.313 -0.121 RESID 15 (G): 1.576 ----- 0.362 0.813 ----- 0.119 RESID 16 (K): -4.669 -0.219 1.085 -0.014 1.086 0.420 RESID 17 (C): 1.749 -0.393 -1.008 -1.776 11.749 0.749 RESID 18 (K): -4.904 0.069 ----- ----- -0.062 -0.576 RESID 19 (G): 0.851 ----- 0.940 -1.200 ----- 0.534 RESID 20 (P): ----- 0.107 0.275 -0.666 0.539 ----- RESID 21 (L): -1.208 0.052 ----- -0.587 0.671 -0.305 RESID 22 (K): -1.189 0.001 ----- 0.365 -0.151 0.185 RESID 23 (L): -3.602 0.278 ----- -0.850 -0.283 -0.483 RESID 24 (V): -0.617 0.214 ----- -1.294 1.069 -0.537 RESID 25 (C): -0.650 -0.538 0.652 ----- 10.113 -0.062 RESID 26 (K): 0.544 0.173 -0.191 -0.282 ----- -0.114 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 23 Average Difference: 0.627 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 27 Average Difference: -0.095 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 15 Average Difference: -0.466 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 22 Average Difference: 0.122 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 4.092 ppm Count: 22 Average Difference: -1.773 +/- 3.774 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 23 Average Difference: -0.008 +/- 0.401 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.568 122.568 123.705 -1.137 RESID 2 (L): HA 4.646 4.646 4.526 0.120 RESID 2 (L): CA 53.404 53.404 53.606 -0.202 RESID 2 (L): CB 42.567 42.567 42.556 0.011 RESID 2 (L): H 8.622 8.622 8.237 0.385 RESID 3 (P): HA 4.500 4.500 4.580 -0.080 RESID 3 (P): C 177.335 177.335 177.369 -0.034 RESID 3 (P): CA 62.864 62.864 62.185 0.679 RESID 3 (P): CB 32.406 32.406 32.946 -0.540 RESID 4 (R): N 124.305 124.305 122.222 2.083 RESID 4 (R): HA 3.994 3.994 3.919 0.075 RESID 4 (R): CA 59.115 59.115 60.414 -1.299 RESID 4 (R): CB 30.298 30.298 29.953 0.345 RESID 4 (R): H 8.721 8.721 8.810 -0.089 RESID 5 (K): N 117.116 117.116 118.816 -1.700 RESID 5 (K): HA 4.048 4.048 4.154 -0.106 RESID 5 (K): C 178.657 178.657 177.293 1.364 RESID 5 (K): CA 59.163 59.163 58.690 0.473 RESID 5 (K): CB 32.635 32.635 31.859 0.776 RESID 5 (K): H 8.686 8.686 8.429 0.257 RESID 6 (I): N 119.465 119.465 118.620 0.845 RESID 6 (I): HA 4.007 4.007 4.065 -0.058 RESID 6 (I): C 180.162 180.162 177.796 2.366 RESID 6 (I): CA 62.758 62.758 62.770 -0.012 RESID 6 (I): CB 37.885 37.885 39.122 -1.237 RESID 6 (I): H 7.364 7.364 7.655 -0.291 RESID 7 (L): N 121.958 121.958 122.547 -0.589 RESID 7 (L): HA 4.038 4.038 4.018 0.020 RESID 7 (L): C 179.647 179.647 178.231 1.416 RESID 7 (L): CA 58.045 58.045 57.545 0.500 RESID 7 (L): CB 42.252 42.252 41.378 0.874 RESID 7 (L): H 8.080 8.080 8.490 -0.410 RESID 8 (C): N 115.638 115.638 118.268 -2.630 RESID 8 (C): HA 4.548 4.548 4.010 0.538 RESID 8 (C): CB 36.142 36.142 25.296 10.846 RESID 8 (C): H 8.730 8.730 8.105 0.625 RESID 9 (A): N 124.009 124.009 123.363 0.646 RESID 9 (A): HA 4.184 4.184 4.020 0.164 RESID 9 (A): C 180.836 180.836 179.475 1.361 RESID 9 (A): CA 55.477 55.477 55.280 0.197 RESID 9 (A): CB 18.171 18.171 18.463 -0.292 RESID 9 (A): H 7.736 7.736 7.779 -0.043 RESID 10 (I): N 119.305 119.305 118.870 0.435 RESID 10 (I): HA 3.739 3.739 3.733 0.006 RESID 10 (I): C 177.596 177.596 178.076 -0.480 RESID 10 (I): CA 64.534 64.534 62.612 1.922 RESID 10 (I): CB 38.223 38.223 36.314 1.909 RESID 10 (I): H 8.101 8.101 7.542 0.559 RESID 11 (A): N 121.508 121.508 122.620 -1.112 RESID 11 (A): HA 3.942 3.942 3.919 0.023 RESID 11 (A): C 179.663 179.663 179.540 0.123 RESID 11 (A): CA 55.290 55.290 55.596 -0.306 RESID 11 (A): CB 18.434 18.434 18.213 0.221 RESID 11 (A): H 7.999 7.999 8.614 -0.615 RESID 12 (K): N 115.687 115.687 117.264 -1.577 RESID 12 (K): HA 4.059 4.059 4.128 -0.069 RESID 12 (K): CA 59.187 59.187 58.491 0.696 RESID 12 (K): CB 32.600 32.600 32.552 0.048 RESID 12 (K): H 8.058 8.058 7.535 0.523 RESID 13 (K): N 120.587 120.587 119.804 0.783 RESID 13 (K): HA 4.143 4.143 4.135 0.008 RESID 13 (K): C 178.141 178.141 178.525 -0.384 RESID 13 (K): CA 58.685 58.685 58.669 0.016 RESID 13 (K): CB 32.600 32.600 32.517 0.083 RESID 13 (K): H 7.826 7.826 8.043 -0.217 RESID 14 (K): N 116.430 116.430 116.331 0.099 RESID 14 (K): HA 4.288 4.288 4.388 -0.100 RESID 14 (K): CA 56.651 56.651 55.484 1.167 RESID 14 (K): CB 32.979 32.979 33.038 -0.059 RESID 14 (K): H 8.025 8.025 8.109 -0.084 RESID 15 (G): N 108.661 108.661 107.209 1.452 RESID 15 (G): C 174.966 174.966 174.708 0.258 RESID 15 (G): CA 46.409 46.409 45.718 0.692 RESID 15 (G): H 7.885 7.885 7.795 0.090 RESID 16 (K): N 117.160 117.160 118.628 -1.468 RESID 16 (K): HA 4.407 4.407 4.423 -0.016 RESID 16 (K): C 175.840 175.840 176.819 -0.979 RESID 16 (K): CA 54.744 54.744 55.321 -0.577 RESID 16 (K): CB 32.897 32.897 33.455 -0.558 RESID 16 (K): H 8.299 8.299 7.921 0.378 RESID 17 (C): N 123.378 123.378 120.681 2.697 RESID 17 (C): HA 4.331 4.331 4.354 -0.023 RESID 17 (C): C 172.022 172.022 174.168 -2.146 RESID 17 (C): CA 56.795 56.795 60.315 -3.519 RESID 17 (C): CB 39.930 39.930 24.643 15.287 RESID 17 (C): H 8.691 8.691 7.813 0.878 RESID 18 (K): N 121.370 121.370 126.690 -5.320 RESID 18 (K): HA 4.538 4.538 4.523 0.015 RESID 18 (K): CB 35.840 35.840 35.816 0.024 RESID 18 (K): H 7.708 7.708 8.158 -0.450 RESID 19 (G): N 111.141 111.141 109.596 1.545 RESID 19 (G): C 174.356 174.356 173.753 0.603 RESID 19 (G): CA 45.353 45.353 46.445 -1.092 RESID 19 (G): H 9.036 9.036 8.488 0.548 RESID 20 (P): HA 4.371 4.371 4.341 0.030 RESID 20 (P): C 178.505 178.505 178.219 0.286 RESID 20 (P): CA 64.938 64.938 65.190 -0.252 RESID 20 (P): CB 32.256 32.256 31.753 0.503 RESID 21 (L): N 116.727 116.727 119.819 -3.092 RESID 21 (L): HA 4.154 4.154 4.123 0.031 RESID 21 (L): CA 56.895 56.895 57.264 -0.369 RESID 21 (L): CB 41.972 41.972 41.248 0.724 RESID 21 (L): H 7.625 7.625 7.994 -0.369 RESID 22 (K): N 118.668 118.668 119.117 -0.449 RESID 22 (K): HA 4.063 4.063 4.009 0.054 RESID 22 (K): CA 59.719 59.719 59.687 0.032 RESID 22 (K): CB 32.167 32.167 32.172 -0.005 RESID 22 (K): H 7.583 7.583 7.361 0.222 RESID 23 (L): N 116.195 116.195 119.200 -3.005 RESID 23 (L): HA 4.270 4.270 4.183 0.087 RESID 23 (L): CA 56.820 56.820 57.661 -0.841 RESID 23 (L): CB 41.944 41.944 41.756 0.188 RESID 23 (L): H 7.330 7.330 7.447 -0.117 RESID 24 (V): N 115.225 115.225 119.601 -4.376 RESID 24 (V): HA 3.982 3.982 3.768 0.214 RESID 24 (V): CA 64.319 64.319 66.085 -1.766 RESID 24 (V): CB 33.258 33.258 32.046 1.212 RESID 24 (V): H 7.326 7.326 8.333 -1.007 RESID 25 (C): N 115.376 115.376 116.943 -1.567 RESID 25 (C): HA 4.061 4.061 4.559 -0.498 RESID 25 (C): C 174.297 174.297 173.985 0.312 RESID 25 (C): CB 38.233 38.233 27.410 10.823 RESID 25 (C): H 8.258 8.258 8.290 -0.032 RESID 26 (K): N 119.613 119.613 120.252 -0.639 RESID 26 (K): HA 4.173 4.173 4.046 0.127 RESID 26 (K): C 175.125 175.125 175.227 -0.102 RESID 26 (K): CA 56.792 56.792 57.094 -0.302 RESID 26 (K): H 7.978 7.978 7.875 0.103 N HA C CA CB H RESID 3 (P): ----- -0.080 -0.034 0.679 -0.540 ----- RESID 4 (R): 2.083 0.075 ----- -1.299 0.345 -0.089 RESID 5 (K): -1.700 -0.106 1.364 0.473 0.776 0.257 RESID 6 (I): 0.845 -0.058 2.366 -0.012 -1.237 -0.291 RESID 7 (L): -0.589 0.020 1.416 0.500 0.874 -0.410 RESID 8 (C): -2.630 0.538 ----- ----- 10.846 0.625 RESID 9 (A): 0.646 0.164 1.361 0.197 -0.292 -0.043 RESID 10 (I): 0.435 0.006 -0.480 1.922 1.909 0.559 RESID 11 (A): -1.112 0.023 0.123 -0.306 0.221 -0.615 RESID 12 (K): -1.577 -0.069 ----- 0.696 0.048 0.523 RESID 13 (K): 0.783 0.008 -0.384 0.016 0.083 -0.217 RESID 14 (K): 0.099 -0.100 ----- 1.167 -0.059 -0.084 RESID 15 (G): 1.452 ----- 0.258 0.692 ----- 0.090 RESID 16 (K): -1.468 -0.016 -0.979 -0.577 -0.558 0.378 RESID 17 (C): 2.697 -0.023 -2.146 -3.519 15.287 0.878 RESID 18 (K): -5.320 0.015 ----- ----- 0.024 -0.450 RESID 19 (G): 1.545 ----- 0.603 -1.092 ----- 0.548 RESID 20 (P): ----- 0.030 0.286 -0.252 0.503 ----- RESID 21 (L): -3.092 0.031 ----- -0.369 0.724 -0.369 RESID 22 (K): -0.449 0.054 ----- 0.032 -0.005 0.222 RESID 23 (L): -3.005 0.087 ----- -0.841 0.188 -0.117 RESID 24 (V): -4.376 0.214 ----- -1.766 1.212 -1.007 RESID 25 (C): -1.567 -0.498 0.312 ----- 10.823 -0.032 RESID 26 (K): -0.639 0.127 -0.102 -0.302 ----- 0.103 DATA CS_STAT_INFO N RMS: 2.131 ppm Count: 23 Average Difference: 0.786 +/- 2.026 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 27 Average Difference: -0.083 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 15 Average Difference: -0.264 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 22 Average Difference: 0.189 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 4.662 ppm Count: 22 Average Difference: -1.872 +/- 4.370 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 23 Average Difference: -0.037 +/- 0.452 ppm