For BMRB entry 25238: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.502 0.105 RESID 2 (S): CA 57.930 57.930 58.061 -0.131 RESID 2 (S): CB 63.461 63.461 64.976 -1.515 RESID 2 (S): H 8.842 8.842 9.057 -0.215 RESID 3 (W): HA 4.430 4.430 4.648 -0.218 RESID 3 (W): CA 58.797 58.797 58.373 0.424 RESID 3 (W): CB 28.185 28.185 29.609 -1.424 RESID 3 (W): H 8.366 8.366 8.902 -0.536 RESID 5 (E): HA 4.348 4.348 4.512 -0.164 RESID 5 (E): CA 55.284 55.284 55.901 -0.617 RESID 5 (E): H 7.520 7.520 7.749 -0.229 RESID 6 (E): HA 4.151 4.151 4.101 0.050 RESID 6 (E): CA 56.333 56.333 57.017 -0.684 RESID 6 (E): H 7.449 7.449 8.563 -1.114 RESID 7 (V): HA 4.214 4.214 4.370 -0.156 RESID 7 (V): CA 61.977 61.977 61.728 0.249 RESID 7 (V): H 8.435 8.435 8.252 0.183 RESID 8 (I): HA 4.535 4.535 4.599 -0.064 RESID 8 (I): CA 58.671 58.671 60.200 -1.528 RESID 8 (I): CB 41.003 41.003 40.040 0.963 RESID 8 (I): H 9.040 9.040 8.221 0.819 RESID 9 (K): HA 5.350 5.350 4.546 0.804 RESID 9 (K): CA 55.154 55.154 56.108 -0.954 RESID 9 (K): CB 33.725 33.725 32.330 1.395 RESID 9 (K): H 8.365 8.365 8.506 -0.141 RESID 10 (L): HA 4.714 4.714 4.593 0.121 RESID 10 (L): CA 53.229 53.229 53.683 -0.454 RESID 10 (L): CB 48.544 48.544 43.605 4.939 RESID 10 (L): H 7.034 7.034 7.623 -0.589 RESID 11 (C): HA 4.966 4.966 4.753 0.213 RESID 11 (C): CA 54.937 54.937 58.002 -3.065 RESID 11 (C): CB 49.359 49.359 30.684 18.675 RESID 11 (C): H 8.377 8.377 8.595 -0.218 RESID 12 (G): CA 45.806 45.806 47.219 -1.413 RESID 12 (G): H 8.738 8.738 8.649 0.089 RESID 13 (R): HA 4.040 4.040 4.043 -0.003 RESID 13 (R): CA 58.438 58.438 58.698 -0.260 RESID 13 (R): H 9.178 9.178 8.643 0.535 RESID 14 (E): HA 4.115 4.115 4.127 -0.012 RESID 14 (E): CA 58.998 58.998 58.962 0.037 RESID 14 (E): H 8.202 8.202 8.014 0.188 RESID 15 (L): HA 3.965 3.965 4.081 -0.116 RESID 15 (L): CA 57.164 57.164 58.085 -0.921 RESID 15 (L): CB 40.062 40.062 42.063 -2.001 RESID 15 (L): H 7.043 7.043 7.877 -0.834 RESID 16 (V): HA 3.685 3.685 3.825 -0.140 RESID 16 (V): CA 58.028 58.028 66.260 -8.232 RESID 16 (V): H 7.377 7.377 7.641 -0.264 RESID 17 (R): HA 3.954 3.954 3.944 0.010 RESID 17 (R): CA 59.304 59.304 60.070 -0.766 RESID 17 (R): H 7.820 7.820 8.426 -0.606 RESID 18 (A): HA 4.168 4.168 3.993 0.175 RESID 18 (A): CA 54.742 54.742 55.255 -0.513 RESID 18 (A): CB 17.994 17.994 18.299 -0.305 RESID 18 (A): H 7.729 7.729 8.419 -0.690 RESID 19 (Q): HA 3.848 3.848 3.949 -0.101 RESID 19 (Q): CA 59.171 59.171 58.898 0.273 RESID 19 (Q): H 8.617 8.617 7.867 0.750 RESID 20 (I): HA 3.639 3.639 3.679 -0.040 RESID 20 (I): CA 64.962 64.962 63.880 1.082 RESID 20 (I): CB 38.269 38.269 36.599 1.670 RESID 20 (I): H 8.079 8.079 8.616 -0.537 RESID 21 (A): HA 4.147 4.147 4.099 0.048 RESID 21 (A): CA 54.742 54.742 55.263 -0.521 RESID 21 (A): CB 17.824 17.824 18.445 -0.622 RESID 21 (A): H 7.630 7.630 8.280 -0.650 RESID 22 (I): HA 3.716 3.716 3.286 0.430 RESID 22 (I): CA 64.769 64.769 63.308 1.461 RESID 22 (I): CB 38.571 38.571 36.886 1.685 RESID 22 (I): H 8.356 8.356 8.261 0.095 RESID 23 (C): HA 4.850 4.850 4.499 0.351 RESID 23 (C): CA 54.909 54.909 60.670 -5.761 RESID 23 (C): H 8.501 8.501 8.399 0.102 RESID 24 (G): CA 46.825 46.825 46.100 0.725 RESID 24 (G): H 8.088 8.088 7.697 0.391 RESID 25 (M): HA 4.403 4.403 4.787 -0.384 RESID 25 (M): CA 55.772 55.772 55.108 0.664 RESID 25 (M): H 7.712 7.712 8.102 -0.390 RESID 26 (S): HA 4.478 4.478 4.474 0.004 RESID 26 (S): CA 58.797 58.797 58.827 -0.030 RESID 26 (S): CB 63.511 63.511 62.348 1.163 RESID 26 (S): H 8.217 8.217 8.118 0.099 RESID 27 (T): HA 4.324 4.324 4.352 -0.028 RESID 27 (T): CA 61.945 61.945 64.760 -2.815 RESID 27 (T): CB 69.470 69.470 69.053 0.417 RESID 27 (T): H 7.935 7.935 8.116 -0.181 RESID 28 (W): HA 4.738 4.738 4.815 -0.077 RESID 28 (W): CA 57.327 57.327 57.079 0.248 RESID 28 (W): CB 29.432 29.432 31.006 -1.574 RESID 28 (W): H 8.098 8.098 7.604 0.494 N HA C CA CB H RESID 3 (W): ----- -0.218 ----- 0.424 -1.424 -0.536 RESID 5 (E): ----- -0.164 ----- -0.617 ----- -0.229 RESID 6 (E): ----- 0.050 ----- -0.684 ----- -1.114 RESID 7 (V): ----- -0.156 ----- 0.249 ----- 0.183 RESID 8 (I): ----- -0.064 ----- -1.528 0.963 0.819 RESID 9 (K): ----- 0.804 ----- -0.954 1.395 -0.141 RESID 10 (L): ----- 0.121 ----- -0.454 4.939 -0.589 RESID 11 (C): ----- 0.213 ----- -3.065 18.675 -0.218 RESID 12 (G): ----- ----- ----- -1.413 ----- 0.089 RESID 13 (R): ----- -0.003 ----- -0.260 ----- 0.535 RESID 14 (E): ----- -0.012 ----- 0.037 ----- 0.188 RESID 15 (L): ----- -0.116 ----- -0.921 -2.001 -0.834 RESID 16 (V): ----- -0.140 ----- -8.232 ----- -0.264 RESID 17 (R): ----- 0.010 ----- -0.766 ----- -0.606 RESID 18 (A): ----- 0.175 ----- -0.513 -0.305 -0.690 RESID 19 (Q): ----- -0.101 ----- 0.273 ----- 0.750 RESID 20 (I): ----- -0.040 ----- 1.082 1.670 -0.537 RESID 21 (A): ----- 0.048 ----- -0.521 -0.622 -0.650 RESID 22 (I): ----- 0.430 ----- 1.461 1.685 0.095 RESID 23 (C): ----- 0.351 ----- -5.761 ----- 0.102 RESID 24 (G): ----- ----- ----- 0.725 ----- 0.391 RESID 25 (M): ----- -0.384 ----- 0.664 ----- -0.390 RESID 26 (S): ----- 0.004 ----- -0.030 1.163 0.099 RESID 27 (T): ----- -0.028 ----- -2.815 0.417 -0.181 RESID 28 (W): ----- -0.077 ----- 0.248 -1.574 0.494 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 28 Average Difference: -0.049 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.247 ppm Count: 26 Average Difference: 0.904 +/- 2.098 ppm DATA CS_STAT_INFO CB RMS: 5.308 ppm Count: 14 Average Difference: -1.676 +/- 5.227 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 26 Average Difference: 0.133 +/- 0.494 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.158 0.449 RESID 2 (S): CA 57.930 57.930 58.325 -0.395 RESID 2 (S): CB 63.461 63.461 63.354 0.107 RESID 2 (S): H 8.842 8.842 8.119 0.723 RESID 3 (W): HA 4.430 4.430 4.573 -0.143 RESID 3 (W): CA 58.797 58.797 58.820 -0.023 RESID 3 (W): CB 28.185 28.185 29.343 -1.158 RESID 3 (W): H 8.366 8.366 8.104 0.262 RESID 5 (E): HA 4.348 4.348 4.465 -0.117 RESID 5 (E): CA 55.284 55.284 56.165 -0.881 RESID 5 (E): H 7.520 7.520 8.039 -0.518 RESID 6 (E): HA 4.151 4.151 4.494 -0.343 RESID 6 (E): CA 56.333 56.333 55.766 0.567 RESID 6 (E): H 7.449 7.449 8.448 -0.999 RESID 7 (V): HA 4.214 4.214 4.559 -0.345 RESID 7 (V): CA 61.977 61.977 61.425 0.552 RESID 7 (V): H 8.435 8.435 8.350 0.085 RESID 8 (I): HA 4.535 4.535 4.583 -0.048 RESID 8 (I): CA 58.671 58.671 60.094 -1.423 RESID 8 (I): CB 41.003 41.003 40.239 0.764 RESID 8 (I): H 9.040 9.040 8.154 0.886 RESID 9 (K): HA 5.350 5.350 4.664 0.686 RESID 9 (K): CA 55.154 55.154 55.986 -0.833 RESID 9 (K): CB 33.725 33.725 32.730 0.995 RESID 9 (K): H 8.365 8.365 8.476 -0.111 RESID 10 (L): HA 4.714 4.714 4.915 -0.201 RESID 10 (L): CA 53.229 53.229 53.713 -0.484 RESID 10 (L): CB 48.544 48.544 44.510 4.034 RESID 10 (L): H 7.034 7.034 8.126 -1.092 RESID 11 (C): HA 4.966 4.966 4.673 0.293 RESID 11 (C): CA 54.937 54.937 58.030 -3.093 RESID 11 (C): CB 49.359 49.359 30.879 18.480 RESID 11 (C): H 8.377 8.377 8.627 -0.250 RESID 12 (G): CA 45.806 45.806 46.691 -0.884 RESID 12 (G): H 8.738 8.738 8.586 0.152 RESID 13 (R): HA 4.040 4.040 4.190 -0.150 RESID 13 (R): CA 58.438 58.438 57.847 0.591 RESID 13 (R): H 9.178 9.178 8.655 0.523 RESID 14 (E): HA 4.115 4.115 4.210 -0.095 RESID 14 (E): CA 58.998 58.998 58.931 0.067 RESID 14 (E): H 8.202 8.202 8.052 0.150 RESID 15 (L): HA 3.965 3.965 4.165 -0.200 RESID 15 (L): CA 57.164 57.164 58.111 -0.946 RESID 15 (L): CB 40.062 40.062 42.061 -1.999 RESID 15 (L): H 7.043 7.043 7.758 -0.715 RESID 16 (V): HA 3.685 3.685 3.933 -0.248 RESID 16 (V): CA 58.028 58.028 66.650 -8.622 RESID 16 (V): H 7.377 7.377 7.543 -0.166 RESID 17 (R): HA 3.954 3.954 3.873 0.081 RESID 17 (R): CA 59.304 59.304 59.899 -0.595 RESID 17 (R): H 7.820 7.820 8.398 -0.578 RESID 18 (A): HA 4.168 4.168 4.055 0.113 RESID 18 (A): CA 54.742 54.742 55.003 -0.261 RESID 18 (A): CB 17.994 17.994 18.109 -0.115 RESID 18 (A): H 7.729 7.729 7.613 0.116 RESID 19 (Q): HA 3.848 3.848 3.918 -0.070 RESID 19 (Q): CA 59.171 59.171 59.145 0.026 RESID 19 (Q): H 8.617 8.617 8.084 0.533 RESID 20 (I): HA 3.639 3.639 3.698 -0.059 RESID 20 (I): CA 64.962 64.962 63.744 1.218 RESID 20 (I): CB 38.269 38.269 36.486 1.783 RESID 20 (I): H 8.079 8.079 8.565 -0.486 RESID 21 (A): HA 4.147 4.147 4.053 0.094 RESID 21 (A): CA 54.742 54.742 55.081 -0.339 RESID 21 (A): CB 17.824 17.824 18.414 -0.590 RESID 21 (A): H 7.630 7.630 7.453 0.177 RESID 22 (I): HA 3.716 3.716 3.309 0.407 RESID 22 (I): CA 64.769 64.769 65.208 -0.439 RESID 22 (I): CB 38.571 38.571 37.920 0.651 RESID 22 (I): H 8.356 8.356 7.871 0.485 RESID 23 (C): HA 4.850 4.850 4.476 0.374 RESID 23 (C): CA 54.909 54.909 61.992 -7.083 RESID 23 (C): H 8.501 8.501 8.765 -0.264 RESID 24 (G): CA 46.825 46.825 46.326 0.499 RESID 24 (G): H 8.088 8.088 8.035 0.053 RESID 25 (M): HA 4.403 4.403 4.705 -0.302 RESID 25 (M): CA 55.772 55.772 53.804 1.968 RESID 25 (M): H 7.712 7.712 7.342 0.370 RESID 26 (S): HA 4.478 4.478 4.000 0.478 RESID 26 (S): CA 58.797 58.797 57.809 0.988 RESID 26 (S): CB 63.511 63.511 61.330 2.181 RESID 26 (S): H 8.217 8.217 8.188 0.029 RESID 27 (T): HA 4.324 4.324 4.127 0.197 RESID 27 (T): CA 61.945 61.945 64.612 -2.667 RESID 27 (T): CB 69.470 69.470 69.259 0.211 RESID 27 (T): H 7.935 7.935 7.901 0.034 RESID 28 (W): HA 4.738 4.738 4.933 -0.195 RESID 28 (W): CA 57.327 57.327 56.210 1.117 RESID 28 (W): CB 29.432 29.432 31.627 -2.195 RESID 28 (W): H 8.098 8.098 7.584 0.514 N HA C CA CB H RESID 3 (W): ----- -0.143 ----- -0.023 -1.158 0.262 RESID 5 (E): ----- -0.117 ----- -0.881 ----- -0.518 RESID 6 (E): ----- -0.343 ----- 0.567 ----- -0.999 RESID 7 (V): ----- -0.345 ----- 0.552 ----- 0.085 RESID 8 (I): ----- -0.048 ----- -1.423 0.764 0.886 RESID 9 (K): ----- 0.686 ----- -0.833 0.995 -0.111 RESID 10 (L): ----- -0.201 ----- -0.484 4.034 -1.092 RESID 11 (C): ----- 0.293 ----- -3.093 18.480 -0.250 RESID 12 (G): ----- ----- ----- -0.884 ----- 0.152 RESID 13 (R): ----- -0.150 ----- 0.591 ----- 0.523 RESID 14 (E): ----- -0.095 ----- 0.067 ----- 0.150 RESID 15 (L): ----- -0.200 ----- -0.946 -1.999 -0.715 RESID 16 (V): ----- -0.248 ----- -8.622 ----- -0.166 RESID 17 (R): ----- 0.081 ----- -0.595 ----- -0.578 RESID 18 (A): ----- 0.113 ----- -0.261 -0.115 0.116 RESID 19 (Q): ----- -0.070 ----- 0.026 ----- 0.533 RESID 20 (I): ----- -0.059 ----- 1.218 1.783 -0.486 RESID 21 (A): ----- 0.094 ----- -0.339 -0.590 0.177 RESID 22 (I): ----- 0.407 ----- -0.439 0.651 0.485 RESID 23 (C): ----- 0.374 ----- -7.083 ----- -0.264 RESID 24 (G): ----- ----- ----- 0.499 ----- 0.053 RESID 25 (M): ----- -0.302 ----- 1.968 ----- 0.370 RESID 26 (S): ----- 0.478 ----- 0.988 2.181 0.029 RESID 27 (T): ----- 0.197 ----- -2.667 0.211 0.034 RESID 28 (W): ----- -0.195 ----- 1.117 -2.195 0.514 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 28 Average Difference: -0.059 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.452 ppm Count: 26 Average Difference: 0.822 +/- 2.356 ppm DATA CS_STAT_INFO CB RMS: 5.198 ppm Count: 14 Average Difference: -1.654 +/- 5.114 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 26 Average Difference: 0.003 +/- 0.505 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.148 0.459 RESID 2 (S): CA 57.930 57.930 58.175 -0.245 RESID 2 (S): CB 63.461 63.461 63.865 -0.404 RESID 2 (S): H 8.842 8.842 7.979 0.863 RESID 3 (W): HA 4.430 4.430 4.654 -0.224 RESID 3 (W): CA 58.797 58.797 58.085 0.712 RESID 3 (W): CB 28.185 28.185 29.529 -1.344 RESID 3 (W): H 8.366 8.366 8.195 0.171 RESID 5 (E): HA 4.348 4.348 4.594 -0.246 RESID 5 (E): CA 55.284 55.284 55.387 -0.103 RESID 5 (E): H 7.520 7.520 8.268 -0.748 RESID 6 (E): HA 4.151 4.151 4.486 -0.335 RESID 6 (E): CA 56.333 56.333 56.523 -0.190 RESID 6 (E): H 7.449 7.449 8.116 -0.667 RESID 7 (V): HA 4.214 4.214 4.625 -0.411 RESID 7 (V): CA 61.977 61.977 61.435 0.542 RESID 7 (V): H 8.435 8.435 8.628 -0.193 RESID 8 (I): HA 4.535 4.535 4.649 -0.114 RESID 8 (I): CA 58.671 58.671 59.951 -1.280 RESID 8 (I): CB 41.003 41.003 40.815 0.188 RESID 8 (I): H 9.040 9.040 8.322 0.718 RESID 9 (K): HA 5.350 5.350 4.645 0.705 RESID 9 (K): CA 55.154 55.154 55.932 -0.778 RESID 9 (K): CB 33.725 33.725 32.619 1.106 RESID 9 (K): H 8.365 8.365 8.516 -0.151 RESID 10 (L): HA 4.714 4.714 4.836 -0.122 RESID 10 (L): CA 53.229 53.229 54.399 -1.170 RESID 10 (L): CB 48.544 48.544 44.536 4.008 RESID 10 (L): H 7.034 7.034 8.097 -1.063 RESID 11 (C): HA 4.966 4.966 4.697 0.269 RESID 11 (C): CA 54.937 54.937 58.111 -3.174 RESID 11 (C): CB 49.359 49.359 30.043 19.316 RESID 11 (C): H 8.377 8.377 8.532 -0.155 RESID 12 (G): CA 45.806 45.806 46.585 -0.779 RESID 12 (G): H 8.738 8.738 8.602 0.136 RESID 13 (R): HA 4.040 4.040 4.001 0.039 RESID 13 (R): CA 58.438 58.438 58.969 -0.532 RESID 13 (R): H 9.178 9.178 8.602 0.576 RESID 14 (E): HA 4.115 4.115 4.040 0.075 RESID 14 (E): CA 58.998 58.998 59.205 -0.207 RESID 14 (E): H 8.202 8.202 7.895 0.307 RESID 15 (L): HA 3.965 3.965 4.104 -0.139 RESID 15 (L): CA 57.164 57.164 57.996 -0.832 RESID 15 (L): CB 40.062 40.062 41.881 -1.819 RESID 15 (L): H 7.043 7.043 7.481 -0.438 RESID 16 (V): HA 3.685 3.685 4.080 -0.395 RESID 16 (V): CA 58.028 58.028 65.701 -7.673 RESID 16 (V): H 7.377 7.377 7.542 -0.165 RESID 17 (R): HA 3.954 3.954 3.978 -0.024 RESID 17 (R): CA 59.304 59.304 59.987 -0.683 RESID 17 (R): H 7.820 7.820 8.554 -0.734 RESID 18 (A): HA 4.168 4.168 4.120 0.048 RESID 18 (A): CA 54.742 54.742 55.006 -0.264 RESID 18 (A): CB 17.994 17.994 18.067 -0.073 RESID 18 (A): H 7.729 7.729 8.323 -0.594 RESID 19 (Q): HA 3.848 3.848 3.933 -0.085 RESID 19 (Q): CA 59.171 59.171 59.194 -0.023 RESID 19 (Q): H 8.617 8.617 7.938 0.679 RESID 20 (I): HA 3.639 3.639 3.699 -0.060 RESID 20 (I): CA 64.962 64.962 64.004 0.958 RESID 20 (I): CB 38.269 38.269 37.330 0.939 RESID 20 (I): H 8.079 8.079 8.422 -0.343 RESID 21 (A): HA 4.147 4.147 4.068 0.079 RESID 21 (A): CA 54.742 54.742 55.220 -0.478 RESID 21 (A): CB 17.824 17.824 18.179 -0.355 RESID 21 (A): H 7.630 7.630 7.616 0.014 RESID 22 (I): HA 3.716 3.716 3.433 0.283 RESID 22 (I): CA 64.769 64.769 65.026 -0.257 RESID 22 (I): CB 38.571 38.571 37.548 1.023 RESID 22 (I): H 8.356 8.356 8.163 0.193 RESID 23 (C): HA 4.850 4.850 4.196 0.654 RESID 23 (C): CA 54.909 54.909 62.459 -7.550 RESID 23 (C): H 8.501 8.501 8.053 0.448 RESID 24 (G): CA 46.825 46.825 46.309 0.516 RESID 24 (G): H 8.088 8.088 8.218 -0.130 RESID 25 (M): HA 4.403 4.403 4.670 -0.267 RESID 25 (M): CA 55.772 55.772 54.175 1.597 RESID 25 (M): H 7.712 7.712 7.358 0.354 RESID 26 (S): HA 4.478 4.478 4.299 0.179 RESID 26 (S): CA 58.797 58.797 57.881 0.916 RESID 26 (S): CB 63.511 63.511 61.330 2.182 RESID 26 (S): H 8.217 8.217 8.053 0.164 RESID 27 (T): HA 4.324 4.324 4.134 0.190 RESID 27 (T): CA 61.945 61.945 63.793 -1.848 RESID 27 (T): CB 69.470 69.470 69.195 0.275 RESID 27 (T): H 7.935 7.935 8.271 -0.336 RESID 28 (W): HA 4.738 4.738 4.932 -0.194 RESID 28 (W): CA 57.327 57.327 56.224 1.103 RESID 28 (W): CB 29.432 29.432 30.554 -1.122 RESID 28 (W): H 8.098 8.098 7.463 0.635 N HA C CA CB H RESID 3 (W): ----- -0.224 ----- 0.712 -1.344 0.171 RESID 5 (E): ----- -0.246 ----- -0.103 ----- -0.748 RESID 6 (E): ----- -0.335 ----- -0.190 ----- -0.667 RESID 7 (V): ----- -0.411 ----- 0.542 ----- -0.193 RESID 8 (I): ----- -0.114 ----- -1.280 0.188 0.718 RESID 9 (K): ----- 0.705 ----- -0.778 1.106 -0.151 RESID 10 (L): ----- -0.122 ----- -1.170 4.008 -1.063 RESID 11 (C): ----- 0.269 ----- -3.174 19.316 -0.155 RESID 12 (G): ----- ----- ----- -0.779 ----- 0.136 RESID 13 (R): ----- 0.039 ----- -0.532 ----- 0.576 RESID 14 (E): ----- 0.075 ----- -0.207 ----- 0.307 RESID 15 (L): ----- -0.139 ----- -0.832 -1.819 -0.438 RESID 16 (V): ----- -0.395 ----- -7.673 ----- -0.165 RESID 17 (R): ----- -0.024 ----- -0.683 ----- -0.734 RESID 18 (A): ----- 0.048 ----- -0.264 -0.073 -0.594 RESID 19 (Q): ----- -0.085 ----- -0.023 ----- 0.679 RESID 20 (I): ----- -0.060 ----- 0.958 0.939 -0.343 RESID 21 (A): ----- 0.079 ----- -0.478 -0.355 0.014 RESID 22 (I): ----- 0.283 ----- -0.257 1.023 0.193 RESID 23 (C): ----- 0.654 ----- -7.550 ----- 0.448 RESID 24 (G): ----- ----- ----- 0.516 ----- -0.130 RESID 25 (M): ----- -0.267 ----- 1.597 ----- 0.354 RESID 26 (S): ----- 0.179 ----- 0.916 2.182 0.164 RESID 27 (T): ----- 0.190 ----- -1.848 0.275 -0.336 RESID 28 (W): ----- -0.194 ----- 1.103 -1.122 0.635 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 28 Average Difference: -0.044 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.338 ppm Count: 26 Average Difference: 0.835 +/- 2.227 ppm DATA CS_STAT_INFO CB RMS: 5.371 ppm Count: 14 Average Difference: -1.709 +/- 5.284 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 26 Average Difference: 0.018 +/- 0.512 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.039 0.568 RESID 2 (S): CA 57.930 57.930 61.005 -3.075 RESID 2 (S): CB 63.461 63.461 62.286 1.175 RESID 2 (S): H 8.842 8.842 8.475 0.367 RESID 3 (W): HA 4.430 4.430 4.711 -0.281 RESID 3 (W): CA 58.797 58.797 56.149 2.648 RESID 3 (W): CB 28.185 28.185 28.246 -0.061 RESID 3 (W): H 8.366 8.366 6.953 1.413 RESID 5 (E): HA 4.348 4.348 4.294 0.054 RESID 5 (E): CA 55.284 55.284 56.383 -1.099 RESID 5 (E): H 7.520 7.520 8.105 -0.585 RESID 6 (E): HA 4.151 4.151 4.536 -0.385 RESID 6 (E): CA 56.333 56.333 56.404 -0.070 RESID 6 (E): H 7.449 7.449 8.294 -0.845 RESID 7 (V): HA 4.214 4.214 4.351 -0.137 RESID 7 (V): CA 61.977 61.977 62.230 -0.252 RESID 7 (V): H 8.435 8.435 7.935 0.500 RESID 8 (I): HA 4.535 4.535 4.679 -0.144 RESID 8 (I): CA 58.671 58.671 60.014 -1.343 RESID 8 (I): CB 41.003 41.003 40.651 0.352 RESID 8 (I): H 9.040 9.040 8.284 0.756 RESID 9 (K): HA 5.350 5.350 4.704 0.646 RESID 9 (K): CA 55.154 55.154 55.945 -0.791 RESID 9 (K): CB 33.725 33.725 32.512 1.213 RESID 9 (K): H 8.365 8.365 8.527 -0.162 RESID 10 (L): HA 4.714 4.714 4.571 0.143 RESID 10 (L): CA 53.229 53.229 53.938 -0.709 RESID 10 (L): CB 48.544 48.544 44.130 4.415 RESID 10 (L): H 7.034 7.034 7.968 -0.934 RESID 11 (C): HA 4.966 4.966 4.736 0.230 RESID 11 (C): CA 54.937 54.937 57.901 -2.964 RESID 11 (C): CB 49.359 49.359 30.670 18.689 RESID 11 (C): H 8.377 8.377 8.651 -0.274 RESID 12 (G): CA 45.806 45.806 47.382 -1.576 RESID 12 (G): H 8.738 8.738 8.619 0.119 RESID 13 (R): HA 4.040 4.040 4.007 0.033 RESID 13 (R): CA 58.438 58.438 59.088 -0.650 RESID 13 (R): H 9.178 9.178 8.598 0.580 RESID 14 (E): HA 4.115 4.115 4.146 -0.031 RESID 14 (E): CA 58.998 58.998 58.938 0.060 RESID 14 (E): H 8.202 8.202 8.174 0.028 RESID 15 (L): HA 3.965 3.965 4.005 -0.040 RESID 15 (L): CA 57.164 57.164 57.971 -0.807 RESID 15 (L): CB 40.062 40.062 41.831 -1.769 RESID 15 (L): H 7.043 7.043 7.559 -0.515 RESID 16 (V): HA 3.685 3.685 3.943 -0.258 RESID 16 (V): CA 58.028 58.028 65.987 -7.959 RESID 16 (V): H 7.377 7.377 7.629 -0.252 RESID 17 (R): HA 3.954 3.954 3.993 -0.039 RESID 17 (R): CA 59.304 59.304 58.678 0.626 RESID 17 (R): H 7.820 7.820 8.262 -0.442 RESID 18 (A): HA 4.168 4.168 4.043 0.125 RESID 18 (A): CA 54.742 54.742 55.018 -0.276 RESID 18 (A): CB 17.994 17.994 18.020 -0.026 RESID 18 (A): H 7.729 7.729 8.178 -0.449 RESID 19 (Q): HA 3.848 3.848 3.873 -0.025 RESID 19 (Q): CA 59.171 59.171 59.271 -0.100 RESID 19 (Q): H 8.617 8.617 8.053 0.564 RESID 20 (I): HA 3.639 3.639 3.585 0.054 RESID 20 (I): CA 64.962 64.962 64.660 0.301 RESID 20 (I): CB 38.269 38.269 37.654 0.615 RESID 20 (I): H 8.079 8.079 8.466 -0.387 RESID 21 (A): HA 4.147 4.147 3.998 0.149 RESID 21 (A): CA 54.742 54.742 54.845 -0.103 RESID 21 (A): CB 17.824 17.824 18.179 -0.355 RESID 21 (A): H 7.630 7.630 7.818 -0.188 RESID 22 (I): HA 3.716 3.716 3.105 0.611 RESID 22 (I): CA 64.769 64.769 64.364 0.405 RESID 22 (I): CB 38.571 38.571 37.848 0.723 RESID 22 (I): H 8.356 8.356 7.783 0.573 RESID 23 (C): HA 4.850 4.850 4.289 0.561 RESID 23 (C): CA 54.909 54.909 61.700 -6.791 RESID 23 (C): H 8.501 8.501 7.934 0.567 RESID 24 (G): CA 46.825 46.825 45.016 1.809 RESID 24 (G): H 8.088 8.088 7.629 0.459 RESID 25 (M): HA 4.403 4.403 4.847 -0.444 RESID 25 (M): CA 55.772 55.772 53.329 2.443 RESID 25 (M): H 7.712 7.712 7.357 0.355 RESID 26 (S): HA 4.478 4.478 4.623 -0.145 RESID 26 (S): CA 58.797 58.797 59.216 -0.419 RESID 26 (S): CB 63.511 63.511 62.520 0.991 RESID 26 (S): H 8.217 8.217 8.390 -0.173 RESID 27 (T): HA 4.324 4.324 4.227 0.097 RESID 27 (T): CA 61.945 61.945 64.031 -2.087 RESID 27 (T): CB 69.470 69.470 68.907 0.563 RESID 27 (T): H 7.935 7.935 8.031 -0.096 RESID 28 (W): HA 4.738 4.738 4.639 0.099 RESID 28 (W): CA 57.327 57.327 57.650 -0.323 RESID 28 (W): CB 29.432 29.432 29.301 0.131 RESID 28 (W): H 8.098 8.098 7.598 0.500 N HA C CA CB H RESID 3 (W): ----- -0.281 ----- 2.648 -0.061 1.413 RESID 5 (E): ----- 0.054 ----- -1.099 ----- -0.585 RESID 6 (E): ----- -0.385 ----- -0.070 ----- -0.845 RESID 7 (V): ----- -0.137 ----- -0.252 ----- 0.500 RESID 8 (I): ----- -0.144 ----- -1.343 0.352 0.756 RESID 9 (K): ----- 0.646 ----- -0.791 1.213 -0.162 RESID 10 (L): ----- 0.143 ----- -0.709 4.415 -0.934 RESID 11 (C): ----- 0.230 ----- -2.964 18.689 -0.274 RESID 12 (G): ----- ----- ----- -1.576 ----- 0.119 RESID 13 (R): ----- 0.033 ----- -0.650 ----- 0.580 RESID 14 (E): ----- -0.031 ----- 0.060 ----- 0.028 RESID 15 (L): ----- -0.040 ----- -0.807 -1.769 -0.515 RESID 16 (V): ----- -0.258 ----- -7.959 ----- -0.252 RESID 17 (R): ----- -0.039 ----- 0.626 ----- -0.442 RESID 18 (A): ----- 0.125 ----- -0.276 -0.026 -0.449 RESID 19 (Q): ----- -0.025 ----- -0.100 ----- 0.564 RESID 20 (I): ----- 0.054 ----- 0.301 0.615 -0.387 RESID 21 (A): ----- 0.149 ----- -0.103 -0.355 -0.188 RESID 22 (I): ----- 0.611 ----- 0.405 0.723 0.573 RESID 23 (C): ----- 0.561 ----- -6.791 ----- 0.567 RESID 24 (G): ----- ----- ----- 1.809 ----- 0.459 RESID 25 (M): ----- -0.444 ----- 2.443 ----- 0.355 RESID 26 (S): ----- -0.145 ----- -0.419 0.991 -0.173 RESID 27 (T): ----- 0.097 ----- -2.087 0.563 -0.096 RESID 28 (W): ----- 0.099 ----- -0.323 0.131 0.500 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 28 Average Difference: -0.073 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.458 ppm Count: 26 Average Difference: 0.889 +/- 2.337 ppm DATA CS_STAT_INFO CB RMS: 5.191 ppm Count: 14 Average Difference: -1.904 +/- 5.011 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 26 Average Difference: -0.057 +/- 0.557 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.102 0.505 RESID 2 (S): CA 57.930 57.930 58.625 -0.695 RESID 2 (S): CB 63.461 63.461 62.877 0.584 RESID 2 (S): H 8.842 8.842 7.892 0.950 RESID 3 (W): HA 4.430 4.430 4.511 -0.081 RESID 3 (W): CA 58.797 58.797 58.668 0.129 RESID 3 (W): CB 28.185 28.185 29.500 -1.315 RESID 3 (W): H 8.366 8.366 8.374 -0.008 RESID 5 (E): HA 4.348 4.348 4.443 -0.095 RESID 5 (E): CA 55.284 55.284 56.173 -0.889 RESID 5 (E): H 7.520 7.520 8.043 -0.523 RESID 6 (E): HA 4.151 4.151 4.514 -0.363 RESID 6 (E): CA 56.333 56.333 56.411 -0.078 RESID 6 (E): H 7.449 7.449 8.479 -1.030 RESID 7 (V): HA 4.214 4.214 4.437 -0.223 RESID 7 (V): CA 61.977 61.977 61.752 0.225 RESID 7 (V): H 8.435 8.435 8.306 0.129 RESID 8 (I): HA 4.535 4.535 4.630 -0.095 RESID 8 (I): CA 58.671 58.671 59.910 -1.239 RESID 8 (I): CB 41.003 41.003 40.387 0.616 RESID 8 (I): H 9.040 9.040 8.402 0.638 RESID 9 (K): HA 5.350 5.350 4.631 0.719 RESID 9 (K): CA 55.154 55.154 55.885 -0.731 RESID 9 (K): CB 33.725 33.725 32.366 1.359 RESID 9 (K): H 8.365 8.365 8.501 -0.136 RESID 10 (L): HA 4.714 4.714 4.552 0.162 RESID 10 (L): CA 53.229 53.229 53.896 -0.667 RESID 10 (L): CB 48.544 48.544 44.080 4.464 RESID 10 (L): H 7.034 7.034 8.055 -1.021 RESID 11 (C): HA 4.966 4.966 4.681 0.285 RESID 11 (C): CA 54.937 54.937 57.936 -2.999 RESID 11 (C): CB 49.359 49.359 30.562 18.797 RESID 11 (C): H 8.377 8.377 8.571 -0.194 RESID 12 (G): CA 45.806 45.806 47.136 -1.331 RESID 12 (G): H 8.738 8.738 8.592 0.146 RESID 13 (R): HA 4.040 4.040 4.002 0.038 RESID 13 (R): CA 58.438 58.438 58.700 -0.262 RESID 13 (R): H 9.178 9.178 8.669 0.509 RESID 14 (E): HA 4.115 4.115 4.133 -0.018 RESID 14 (E): CA 58.998 58.998 58.971 0.027 RESID 14 (E): H 8.202 8.202 8.172 0.030 RESID 15 (L): HA 3.965 3.965 4.029 -0.064 RESID 15 (L): CA 57.164 57.164 57.886 -0.722 RESID 15 (L): CB 40.062 40.062 41.712 -1.650 RESID 15 (L): H 7.043 7.043 7.476 -0.433 RESID 16 (V): HA 3.685 3.685 4.071 -0.386 RESID 16 (V): CA 58.028 58.028 65.327 -7.299 RESID 16 (V): H 7.377 7.377 7.567 -0.190 RESID 17 (R): HA 3.954 3.954 3.984 -0.030 RESID 17 (R): CA 59.304 59.304 59.177 0.127 RESID 17 (R): H 7.820 7.820 8.420 -0.600 RESID 18 (A): HA 4.168 4.168 4.130 0.038 RESID 18 (A): CA 54.742 54.742 54.959 -0.217 RESID 18 (A): CB 17.994 17.994 18.159 -0.165 RESID 18 (A): H 7.729 7.729 8.092 -0.363 RESID 19 (Q): HA 3.848 3.848 3.958 -0.110 RESID 19 (Q): CA 59.171 59.171 59.320 -0.149 RESID 19 (Q): H 8.617 8.617 8.263 0.354 RESID 20 (I): HA 3.639 3.639 3.671 -0.032 RESID 20 (I): CA 64.962 64.962 64.747 0.215 RESID 20 (I): CB 38.269 38.269 37.620 0.649 RESID 20 (I): H 8.079 8.079 8.522 -0.443 RESID 21 (A): HA 4.147 4.147 4.118 0.029 RESID 21 (A): CA 54.742 54.742 55.076 -0.334 RESID 21 (A): CB 17.824 17.824 18.301 -0.477 RESID 21 (A): H 7.630 7.630 7.599 0.031 RESID 22 (I): HA 3.716 3.716 3.852 -0.136 RESID 22 (I): CA 64.769 64.769 65.040 -0.271 RESID 22 (I): CB 38.571 38.571 38.231 0.340 RESID 22 (I): H 8.356 8.356 7.728 0.628 RESID 23 (C): HA 4.850 4.850 4.592 0.258 RESID 23 (C): CA 54.909 54.909 61.556 -6.647 RESID 23 (C): H 8.501 8.501 8.534 -0.033 RESID 24 (G): CA 46.825 46.825 45.888 0.937 RESID 24 (G): H 8.088 8.088 8.646 -0.558 RESID 25 (M): HA 4.403 4.403 4.697 -0.294 RESID 25 (M): CA 55.772 55.772 54.178 1.594 RESID 25 (M): H 7.712 7.712 7.531 0.181 RESID 26 (S): HA 4.478 4.478 4.312 0.166 RESID 26 (S): CA 58.797 58.797 58.293 0.504 RESID 26 (S): CB 63.511 63.511 61.297 2.215 RESID 26 (S): H 8.217 8.217 8.309 -0.092 RESID 27 (T): HA 4.324 4.324 4.080 0.244 RESID 27 (T): CA 61.945 61.945 64.133 -2.188 RESID 27 (T): CB 69.470 69.470 69.085 0.385 RESID 27 (T): H 7.935 7.935 8.332 -0.397 RESID 28 (W): HA 4.738 4.738 4.725 0.013 RESID 28 (W): CA 57.327 57.327 56.299 1.028 RESID 28 (W): CB 29.432 29.432 29.398 0.033 RESID 28 (W): H 8.098 8.098 7.738 0.360 N HA C CA CB H RESID 3 (W): ----- -0.081 ----- 0.129 -1.315 -0.008 RESID 5 (E): ----- -0.095 ----- -0.889 ----- -0.523 RESID 6 (E): ----- -0.363 ----- -0.078 ----- -1.030 RESID 7 (V): ----- -0.223 ----- 0.225 ----- 0.129 RESID 8 (I): ----- -0.095 ----- -1.239 0.616 0.638 RESID 9 (K): ----- 0.719 ----- -0.731 1.359 -0.136 RESID 10 (L): ----- 0.162 ----- -0.667 4.464 -1.021 RESID 11 (C): ----- 0.285 ----- -2.999 18.797 -0.194 RESID 12 (G): ----- ----- ----- -1.331 ----- 0.146 RESID 13 (R): ----- 0.038 ----- -0.262 ----- 0.509 RESID 14 (E): ----- -0.018 ----- 0.027 ----- 0.030 RESID 15 (L): ----- -0.064 ----- -0.722 -1.650 -0.433 RESID 16 (V): ----- -0.386 ----- -7.299 ----- -0.190 RESID 17 (R): ----- -0.030 ----- 0.127 ----- -0.600 RESID 18 (A): ----- 0.038 ----- -0.217 -0.165 -0.363 RESID 19 (Q): ----- -0.110 ----- -0.149 ----- 0.354 RESID 20 (I): ----- -0.032 ----- 0.215 0.649 -0.443 RESID 21 (A): ----- 0.029 ----- -0.334 -0.477 0.031 RESID 22 (I): ----- -0.136 ----- -0.271 0.340 0.628 RESID 23 (C): ----- 0.258 ----- -6.647 ----- -0.033 RESID 24 (G): ----- ----- ----- 0.937 ----- -0.558 RESID 25 (M): ----- -0.294 ----- 1.594 ----- 0.181 RESID 26 (S): ----- 0.166 ----- 0.504 2.215 -0.092 RESID 27 (T): ----- 0.244 ----- -2.188 0.385 -0.397 RESID 28 (W): ----- 0.013 ----- 1.028 0.033 0.360 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 28 Average Difference: -0.046 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.171 ppm Count: 26 Average Difference: 0.844 +/- 2.040 ppm DATA CS_STAT_INFO CB RMS: 5.252 ppm Count: 14 Average Difference: -1.845 +/- 5.102 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 26 Average Difference: 0.079 +/- 0.488 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.438 0.169 RESID 2 (S): CA 57.930 57.930 58.686 -0.756 RESID 2 (S): CB 63.461 63.461 63.694 -0.233 RESID 2 (S): H 8.842 8.842 8.260 0.582 RESID 3 (W): HA 4.430 4.430 4.552 -0.122 RESID 3 (W): CA 58.797 58.797 57.989 0.808 RESID 3 (W): CB 28.185 28.185 29.154 -0.970 RESID 3 (W): H 8.366 8.366 8.536 -0.170 RESID 5 (E): HA 4.348 4.348 4.466 -0.118 RESID 5 (E): CA 55.284 55.284 56.439 -1.155 RESID 5 (E): H 7.520 7.520 8.222 -0.702 RESID 6 (E): HA 4.151 4.151 4.113 0.038 RESID 6 (E): CA 56.333 56.333 56.769 -0.436 RESID 6 (E): H 7.449 7.449 8.419 -0.970 RESID 7 (V): HA 4.214 4.214 4.453 -0.239 RESID 7 (V): CA 61.977 61.977 61.434 0.543 RESID 7 (V): H 8.435 8.435 8.244 0.191 RESID 8 (I): HA 4.535 4.535 4.610 -0.075 RESID 8 (I): CA 58.671 58.671 60.449 -1.778 RESID 8 (I): CB 41.003 41.003 40.113 0.890 RESID 8 (I): H 9.040 9.040 8.308 0.732 RESID 9 (K): HA 5.350 5.350 4.519 0.831 RESID 9 (K): CA 55.154 55.154 56.150 -0.996 RESID 9 (K): CB 33.725 33.725 33.137 0.588 RESID 9 (K): H 8.365 8.365 8.445 -0.080 RESID 10 (L): HA 4.714 4.714 4.539 0.175 RESID 10 (L): CA 53.229 53.229 53.685 -0.456 RESID 10 (L): CB 48.544 48.544 43.451 5.093 RESID 10 (L): H 7.034 7.034 7.956 -0.922 RESID 11 (C): HA 4.966 4.966 4.763 0.203 RESID 11 (C): CA 54.937 54.937 57.772 -2.835 RESID 11 (C): CB 49.359 49.359 30.908 18.451 RESID 11 (C): H 8.377 8.377 8.553 -0.175 RESID 12 (G): CA 45.806 45.806 46.942 -1.136 RESID 12 (G): H 8.738 8.738 8.575 0.163 RESID 13 (R): HA 4.040 4.040 4.199 -0.159 RESID 13 (R): CA 58.438 58.438 58.177 0.261 RESID 13 (R): H 9.178 9.178 8.610 0.568 RESID 14 (E): HA 4.115 4.115 4.180 -0.065 RESID 14 (E): CA 58.998 58.998 59.375 -0.377 RESID 14 (E): H 8.202 8.202 8.356 -0.154 RESID 15 (L): HA 3.965 3.965 4.015 -0.050 RESID 15 (L): CA 57.164 57.164 57.834 -0.670 RESID 15 (L): CB 40.062 40.062 41.805 -1.743 RESID 15 (L): H 7.043 7.043 7.406 -0.363 RESID 16 (V): HA 3.685 3.685 3.697 -0.012 RESID 16 (V): CA 58.028 58.028 66.716 -8.688 RESID 16 (V): H 7.377 7.377 7.588 -0.211 RESID 17 (R): HA 3.954 3.954 3.928 0.026 RESID 17 (R): CA 59.304 59.304 58.998 0.306 RESID 17 (R): H 7.820 7.820 8.229 -0.409 RESID 18 (A): HA 4.168 4.168 4.049 0.119 RESID 18 (A): CA 54.742 54.742 55.147 -0.405 RESID 18 (A): CB 17.994 17.994 18.064 -0.070 RESID 18 (A): H 7.729 7.729 8.324 -0.595 RESID 19 (Q): HA 3.848 3.848 4.002 -0.154 RESID 19 (Q): CA 59.171 59.171 58.902 0.269 RESID 19 (Q): H 8.617 8.617 8.079 0.538 RESID 20 (I): HA 3.639 3.639 3.707 -0.068 RESID 20 (I): CA 64.962 64.962 63.651 1.311 RESID 20 (I): CB 38.269 38.269 36.598 1.671 RESID 20 (I): H 8.079 8.079 8.582 -0.503 RESID 21 (A): HA 4.147 4.147 4.050 0.097 RESID 21 (A): CA 54.742 54.742 55.096 -0.354 RESID 21 (A): CB 17.824 17.824 18.454 -0.630 RESID 21 (A): H 7.630 7.630 7.900 -0.270 RESID 22 (I): HA 3.716 3.716 3.960 -0.244 RESID 22 (I): CA 64.769 64.769 62.476 2.293 RESID 22 (I): CB 38.571 38.571 37.913 0.659 RESID 22 (I): H 8.356 8.356 7.929 0.427 RESID 23 (C): HA 4.850 4.850 4.472 0.378 RESID 23 (C): CA 54.909 54.909 60.548 -5.639 RESID 23 (C): H 8.501 8.501 8.208 0.293 RESID 24 (G): CA 46.825 46.825 45.425 1.400 RESID 24 (G): H 8.088 8.088 7.807 0.281 RESID 25 (M): HA 4.403 4.403 4.513 -0.110 RESID 25 (M): CA 55.772 55.772 54.926 0.846 RESID 25 (M): H 7.712 7.712 7.128 0.584 RESID 26 (S): HA 4.478 4.478 4.234 0.244 RESID 26 (S): CA 58.797 58.797 57.278 1.519 RESID 26 (S): CB 63.511 63.511 63.224 0.287 RESID 26 (S): H 8.217 8.217 8.423 -0.206 RESID 27 (T): HA 4.324 4.324 3.949 0.375 RESID 27 (T): CA 61.945 61.945 59.701 2.244 RESID 27 (T): CB 69.470 69.470 70.483 -1.013 RESID 27 (T): H 7.935 7.935 6.760 1.175 RESID 28 (W): HA 4.738 4.738 4.795 -0.057 RESID 28 (W): CA 57.327 57.327 57.502 -0.175 RESID 28 (W): CB 29.432 29.432 28.124 1.308 RESID 28 (W): H 8.098 8.098 8.701 -0.603 N HA C CA CB H RESID 3 (W): ----- -0.122 ----- 0.808 -0.970 -0.170 RESID 5 (E): ----- -0.118 ----- -1.155 ----- -0.702 RESID 6 (E): ----- 0.038 ----- -0.436 ----- -0.970 RESID 7 (V): ----- -0.239 ----- 0.543 ----- 0.191 RESID 8 (I): ----- -0.075 ----- -1.778 0.890 0.732 RESID 9 (K): ----- 0.831 ----- -0.996 0.588 -0.080 RESID 10 (L): ----- 0.175 ----- -0.456 5.093 -0.922 RESID 11 (C): ----- 0.203 ----- -2.835 18.451 -0.175 RESID 12 (G): ----- ----- ----- -1.136 ----- 0.163 RESID 13 (R): ----- -0.159 ----- 0.261 ----- 0.568 RESID 14 (E): ----- -0.065 ----- -0.377 ----- -0.154 RESID 15 (L): ----- -0.050 ----- -0.670 -1.743 -0.363 RESID 16 (V): ----- -0.012 ----- -8.688 ----- -0.211 RESID 17 (R): ----- 0.026 ----- 0.306 ----- -0.409 RESID 18 (A): ----- 0.119 ----- -0.405 -0.070 -0.595 RESID 19 (Q): ----- -0.154 ----- 0.269 ----- 0.538 RESID 20 (I): ----- -0.068 ----- 1.311 1.671 -0.503 RESID 21 (A): ----- 0.097 ----- -0.354 -0.630 -0.270 RESID 22 (I): ----- -0.244 ----- 2.293 0.659 0.427 RESID 23 (C): ----- 0.378 ----- -5.639 ----- 0.293 RESID 24 (G): ----- ----- ----- 1.400 ----- 0.281 RESID 25 (M): ----- -0.110 ----- 0.846 ----- 0.584 RESID 26 (S): ----- 0.244 ----- 1.519 0.287 -0.206 RESID 27 (T): ----- 0.375 ----- 2.244 -1.013 1.175 RESID 28 (W): ----- -0.057 ----- -0.175 1.308 -0.603 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 28 Average Difference: -0.066 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.338 ppm Count: 26 Average Difference: 0.541 +/- 2.320 ppm DATA CS_STAT_INFO CB RMS: 5.196 ppm Count: 14 Average Difference: -1.735 +/- 5.083 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 26 Average Difference: 0.031 +/- 0.544 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.250 0.357 RESID 2 (S): CA 57.930 57.930 61.186 -3.256 RESID 2 (S): CB 63.461 63.461 63.108 0.353 RESID 2 (S): H 8.842 8.842 8.378 0.464 RESID 3 (W): HA 4.430 4.430 4.779 -0.349 RESID 3 (W): CA 58.797 58.797 57.315 1.482 RESID 3 (W): CB 28.185 28.185 28.640 -0.455 RESID 3 (W): H 8.366 8.366 7.238 1.128 RESID 5 (E): HA 4.348 4.348 4.275 0.073 RESID 5 (E): CA 55.284 55.284 56.573 -1.289 RESID 5 (E): H 7.520 7.520 8.070 -0.550 RESID 6 (E): HA 4.151 4.151 4.521 -0.370 RESID 6 (E): CA 56.333 56.333 55.676 0.657 RESID 6 (E): H 7.449 7.449 7.966 -0.517 RESID 7 (V): HA 4.214 4.214 4.496 -0.282 RESID 7 (V): CA 61.977 61.977 61.631 0.346 RESID 7 (V): H 8.435 8.435 8.406 0.029 RESID 8 (I): HA 4.535 4.535 4.651 -0.116 RESID 8 (I): CA 58.671 58.671 59.870 -1.199 RESID 8 (I): CB 41.003 41.003 40.589 0.414 RESID 8 (I): H 9.040 9.040 8.300 0.740 RESID 9 (K): HA 5.350 5.350 4.693 0.657 RESID 9 (K): CA 55.154 55.154 55.918 -0.764 RESID 9 (K): CB 33.725 33.725 32.525 1.200 RESID 9 (K): H 8.365 8.365 8.529 -0.164 RESID 10 (L): HA 4.714 4.714 4.551 0.163 RESID 10 (L): CA 53.229 53.229 54.282 -1.053 RESID 10 (L): CB 48.544 48.544 43.337 5.207 RESID 10 (L): H 7.034 7.034 7.630 -0.596 RESID 11 (C): HA 4.966 4.966 4.676 0.290 RESID 11 (C): CA 54.937 54.937 58.081 -3.144 RESID 11 (C): CB 49.359 49.359 30.000 19.359 RESID 11 (C): H 8.377 8.377 8.500 -0.123 RESID 12 (G): CA 45.806 45.806 46.786 -0.980 RESID 12 (G): H 8.738 8.738 8.609 0.129 RESID 13 (R): HA 4.040 4.040 4.066 -0.026 RESID 13 (R): CA 58.438 58.438 59.297 -0.859 RESID 13 (R): H 9.178 9.178 8.585 0.593 RESID 14 (E): HA 4.115 4.115 4.059 0.056 RESID 14 (E): CA 58.998 58.998 59.171 -0.173 RESID 14 (E): H 8.202 8.202 7.915 0.287 RESID 15 (L): HA 3.965 3.965 4.087 -0.122 RESID 15 (L): CA 57.164 57.164 57.868 -0.704 RESID 15 (L): CB 40.062 40.062 41.952 -1.890 RESID 15 (L): H 7.043 7.043 7.489 -0.446 RESID 16 (V): HA 3.685 3.685 3.814 -0.129 RESID 16 (V): CA 58.028 58.028 66.374 -8.346 RESID 16 (V): H 7.377 7.377 7.531 -0.154 RESID 17 (R): HA 3.954 3.954 3.894 0.060 RESID 17 (R): CA 59.304 59.304 59.939 -0.635 RESID 17 (R): H 7.820 7.820 8.528 -0.708 RESID 18 (A): HA 4.168 4.168 3.978 0.190 RESID 18 (A): CA 54.742 54.742 55.048 -0.306 RESID 18 (A): CB 17.994 17.994 17.944 0.050 RESID 18 (A): H 7.729 7.729 8.334 -0.605 RESID 19 (Q): HA 3.848 3.848 3.935 -0.087 RESID 19 (Q): CA 59.171 59.171 59.133 0.038 RESID 19 (Q): H 8.617 8.617 7.944 0.673 RESID 20 (I): HA 3.639 3.639 3.720 -0.081 RESID 20 (I): CA 64.962 64.962 63.405 1.557 RESID 20 (I): CB 38.269 38.269 36.521 1.748 RESID 20 (I): H 8.079 8.079 8.552 -0.473 RESID 21 (A): HA 4.147 4.147 3.935 0.212 RESID 21 (A): CA 54.742 54.742 55.200 -0.458 RESID 21 (A): CB 17.824 17.824 18.145 -0.321 RESID 21 (A): H 7.630 7.630 8.111 -0.481 RESID 22 (I): HA 3.716 3.716 3.446 0.270 RESID 22 (I): CA 64.769 64.769 63.689 1.080 RESID 22 (I): CB 38.571 38.571 36.208 2.363 RESID 22 (I): H 8.356 8.356 8.020 0.336 RESID 23 (C): HA 4.850 4.850 4.512 0.338 RESID 23 (C): CA 54.909 54.909 61.403 -6.494 RESID 23 (C): H 8.501 8.501 8.084 0.417 RESID 24 (G): CA 46.825 46.825 46.018 0.807 RESID 24 (G): H 8.088 8.088 8.339 -0.251 RESID 25 (M): HA 4.403 4.403 4.785 -0.382 RESID 25 (M): CA 55.772 55.772 54.501 1.271 RESID 25 (M): H 7.712 7.712 7.332 0.380 RESID 26 (S): HA 4.478 4.478 4.953 -0.475 RESID 26 (S): CA 58.797 58.797 58.609 0.188 RESID 26 (S): CB 63.511 63.511 63.807 -0.296 RESID 26 (S): H 8.217 8.217 8.827 -0.610 RESID 27 (T): HA 4.324 4.324 4.449 -0.125 RESID 27 (T): CA 61.945 61.945 63.832 -1.887 RESID 27 (T): CB 69.470 69.470 69.307 0.163 RESID 27 (T): H 7.935 7.935 7.604 0.331 RESID 28 (W): HA 4.738 4.738 4.673 0.065 RESID 28 (W): CA 57.327 57.327 57.836 -0.509 RESID 28 (W): CB 29.432 29.432 29.952 -0.520 RESID 28 (W): H 8.098 8.098 8.153 -0.055 N HA C CA CB H RESID 3 (W): ----- -0.349 ----- 1.482 -0.455 1.128 RESID 5 (E): ----- 0.073 ----- -1.289 ----- -0.550 RESID 6 (E): ----- -0.370 ----- 0.657 ----- -0.517 RESID 7 (V): ----- -0.282 ----- 0.346 ----- 0.029 RESID 8 (I): ----- -0.116 ----- -1.199 0.414 0.740 RESID 9 (K): ----- 0.657 ----- -0.764 1.200 -0.164 RESID 10 (L): ----- 0.163 ----- -1.053 5.207 -0.596 RESID 11 (C): ----- 0.290 ----- -3.144 19.359 -0.123 RESID 12 (G): ----- ----- ----- -0.980 ----- 0.129 RESID 13 (R): ----- -0.026 ----- -0.859 ----- 0.593 RESID 14 (E): ----- 0.056 ----- -0.173 ----- 0.287 RESID 15 (L): ----- -0.122 ----- -0.704 -1.890 -0.446 RESID 16 (V): ----- -0.129 ----- -8.346 ----- -0.154 RESID 17 (R): ----- 0.060 ----- -0.635 ----- -0.708 RESID 18 (A): ----- 0.190 ----- -0.306 0.050 -0.605 RESID 19 (Q): ----- -0.087 ----- 0.038 ----- 0.673 RESID 20 (I): ----- -0.081 ----- 1.557 1.748 -0.473 RESID 21 (A): ----- 0.212 ----- -0.458 -0.321 -0.481 RESID 22 (I): ----- 0.270 ----- 1.080 2.363 0.336 RESID 23 (C): ----- 0.338 ----- -6.494 ----- 0.417 RESID 24 (G): ----- ----- ----- 0.807 ----- -0.251 RESID 25 (M): ----- -0.382 ----- 1.271 ----- 0.380 RESID 26 (S): ----- -0.475 ----- 0.188 -0.296 -0.610 RESID 27 (T): ----- -0.125 ----- -1.887 0.163 0.331 RESID 28 (W): ----- 0.065 ----- -0.509 -0.520 -0.055 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 28 Average Difference: -0.038 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.422 ppm Count: 26 Average Difference: 0.947 +/- 2.273 ppm DATA CS_STAT_INFO CB RMS: 5.455 ppm Count: 14 Average Difference: -1.955 +/- 5.284 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 26 Average Difference: 0.009 +/- 0.507 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.496 0.111 RESID 2 (S): CA 57.930 57.930 60.607 -2.677 RESID 2 (S): CB 63.461 63.461 63.453 0.008 RESID 2 (S): H 8.842 8.842 8.352 0.490 RESID 3 (W): HA 4.430 4.430 4.774 -0.344 RESID 3 (W): CA 58.797 58.797 56.885 1.912 RESID 3 (W): CB 28.185 28.185 29.470 -1.285 RESID 3 (W): H 8.366 8.366 7.228 1.138 RESID 5 (E): HA 4.348 4.348 4.277 0.071 RESID 5 (E): CA 55.284 55.284 56.654 -1.370 RESID 5 (E): H 7.520 7.520 7.858 -0.338 RESID 6 (E): HA 4.151 4.151 4.528 -0.377 RESID 6 (E): CA 56.333 56.333 55.879 0.454 RESID 6 (E): H 7.449 7.449 8.095 -0.646 RESID 7 (V): HA 4.214 4.214 4.441 -0.227 RESID 7 (V): CA 61.977 61.977 61.785 0.192 RESID 7 (V): H 8.435 8.435 8.380 0.055 RESID 8 (I): HA 4.535 4.535 4.658 -0.123 RESID 8 (I): CA 58.671 58.671 59.848 -1.177 RESID 8 (I): CB 41.003 41.003 40.503 0.500 RESID 8 (I): H 9.040 9.040 8.416 0.624 RESID 9 (K): HA 5.350 5.350 4.705 0.645 RESID 9 (K): CA 55.154 55.154 55.899 -0.745 RESID 9 (K): CB 33.725 33.725 32.429 1.296 RESID 9 (K): H 8.365 8.365 8.486 -0.121 RESID 10 (L): HA 4.714 4.714 4.830 -0.116 RESID 10 (L): CA 53.229 53.229 54.168 -0.939 RESID 10 (L): CB 48.544 48.544 44.311 4.233 RESID 10 (L): H 7.034 7.034 8.153 -1.119 RESID 11 (C): HA 4.966 4.966 4.733 0.233 RESID 11 (C): CA 54.937 54.937 58.015 -3.078 RESID 11 (C): CB 49.359 49.359 30.665 18.694 RESID 11 (C): H 8.377 8.377 8.579 -0.202 RESID 12 (G): CA 45.806 45.806 47.011 -1.205 RESID 12 (G): H 8.738 8.738 8.625 0.113 RESID 13 (R): HA 4.040 4.040 4.063 -0.023 RESID 13 (R): CA 58.438 58.438 59.150 -0.712 RESID 13 (R): H 9.178 9.178 8.536 0.642 RESID 14 (E): HA 4.115 4.115 4.091 0.024 RESID 14 (E): CA 58.998 58.998 59.207 -0.209 RESID 14 (E): H 8.202 8.202 7.977 0.225 RESID 15 (L): HA 3.965 3.965 4.094 -0.129 RESID 15 (L): CA 57.164 57.164 58.124 -0.960 RESID 15 (L): CB 40.062 40.062 41.993 -1.931 RESID 15 (L): H 7.043 7.043 7.748 -0.705 RESID 16 (V): HA 3.685 3.685 4.000 -0.315 RESID 16 (V): CA 58.028 58.028 66.186 -8.158 RESID 16 (V): H 7.377 7.377 7.726 -0.349 RESID 17 (R): HA 3.954 3.954 3.963 -0.009 RESID 17 (R): CA 59.304 59.304 58.690 0.614 RESID 17 (R): H 7.820 7.820 8.597 -0.777 RESID 18 (A): HA 4.168 4.168 4.014 0.154 RESID 18 (A): CA 54.742 54.742 54.876 -0.134 RESID 18 (A): CB 17.994 17.994 18.038 -0.045 RESID 18 (A): H 7.729 7.729 8.066 -0.337 RESID 19 (Q): HA 3.848 3.848 3.924 -0.076 RESID 19 (Q): CA 59.171 59.171 59.030 0.141 RESID 19 (Q): H 8.617 8.617 7.814 0.803 RESID 20 (I): HA 3.639 3.639 3.637 0.002 RESID 20 (I): CA 64.962 64.962 64.716 0.246 RESID 20 (I): CB 38.269 38.269 37.585 0.684 RESID 20 (I): H 8.079 8.079 8.577 -0.498 RESID 21 (A): HA 4.147 4.147 4.035 0.112 RESID 21 (A): CA 54.742 54.742 54.974 -0.232 RESID 21 (A): CB 17.824 17.824 18.007 -0.183 RESID 21 (A): H 7.630 7.630 7.848 -0.218 RESID 22 (I): HA 3.716 3.716 3.884 -0.168 RESID 22 (I): CA 64.769 64.769 63.926 0.843 RESID 22 (I): CB 38.571 38.571 38.283 0.288 RESID 22 (I): H 8.356 8.356 7.655 0.701 RESID 23 (C): HA 4.850 4.850 4.400 0.450 RESID 23 (C): CA 54.909 54.909 61.252 -6.343 RESID 23 (C): H 8.501 8.501 8.284 0.217 RESID 24 (G): CA 46.825 46.825 45.154 1.671 RESID 24 (G): H 8.088 8.088 8.008 0.080 RESID 25 (M): HA 4.403 4.403 4.575 -0.172 RESID 25 (M): CA 55.772 55.772 55.376 0.396 RESID 25 (M): H 7.712 7.712 8.056 -0.345 RESID 26 (S): HA 4.478 4.478 4.734 -0.256 RESID 26 (S): CA 58.797 58.797 57.955 0.842 RESID 26 (S): CB 63.511 63.511 63.919 -0.408 RESID 26 (S): H 8.217 8.217 8.791 -0.574 RESID 27 (T): HA 4.324 4.324 3.761 0.563 RESID 27 (T): CA 61.945 61.945 64.634 -2.689 RESID 27 (T): CB 69.470 69.470 68.628 0.842 RESID 27 (T): H 7.935 7.935 7.835 0.100 RESID 28 (W): HA 4.738 4.738 4.763 -0.025 RESID 28 (W): CA 57.327 57.327 55.538 1.789 RESID 28 (W): CB 29.432 29.432 31.216 -1.784 RESID 28 (W): H 8.098 8.098 7.076 1.022 N HA C CA CB H RESID 3 (W): ----- -0.344 ----- 1.912 -1.285 1.138 RESID 5 (E): ----- 0.071 ----- -1.370 ----- -0.338 RESID 6 (E): ----- -0.377 ----- 0.454 ----- -0.646 RESID 7 (V): ----- -0.227 ----- 0.192 ----- 0.055 RESID 8 (I): ----- -0.123 ----- -1.177 0.500 0.624 RESID 9 (K): ----- 0.645 ----- -0.745 1.296 -0.121 RESID 10 (L): ----- -0.116 ----- -0.939 4.233 -1.119 RESID 11 (C): ----- 0.233 ----- -3.078 18.694 -0.202 RESID 12 (G): ----- ----- ----- -1.205 ----- 0.113 RESID 13 (R): ----- -0.023 ----- -0.712 ----- 0.642 RESID 14 (E): ----- 0.024 ----- -0.209 ----- 0.225 RESID 15 (L): ----- -0.129 ----- -0.960 -1.931 -0.705 RESID 16 (V): ----- -0.315 ----- -8.158 ----- -0.349 RESID 17 (R): ----- -0.009 ----- 0.614 ----- -0.777 RESID 18 (A): ----- 0.154 ----- -0.134 -0.045 -0.337 RESID 19 (Q): ----- -0.076 ----- 0.141 ----- 0.803 RESID 20 (I): ----- 0.002 ----- 0.246 0.684 -0.498 RESID 21 (A): ----- 0.112 ----- -0.232 -0.183 -0.218 RESID 22 (I): ----- -0.168 ----- 0.843 0.288 0.701 RESID 23 (C): ----- 0.450 ----- -6.343 ----- 0.217 RESID 24 (G): ----- ----- ----- 1.671 ----- 0.080 RESID 25 (M): ----- -0.172 ----- 0.396 ----- -0.345 RESID 26 (S): ----- -0.256 ----- 0.842 -0.408 -0.574 RESID 27 (T): ----- 0.563 ----- -2.689 0.842 0.100 RESID 28 (W): ----- -0.025 ----- 1.789 -1.784 1.022 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 28 Average Difference: -0.018 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.404 ppm Count: 26 Average Difference: 0.828 +/- 2.302 ppm DATA CS_STAT_INFO CB RMS: 5.205 ppm Count: 14 Average Difference: -1.494 +/- 5.175 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 26 Average Difference: 0.001 +/- 0.585 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.074 0.533 RESID 2 (S): CA 57.930 57.930 60.867 -2.937 RESID 2 (S): CB 63.461 63.461 62.439 1.022 RESID 2 (S): H 8.842 8.842 8.404 0.438 RESID 3 (W): HA 4.430 4.430 4.530 -0.100 RESID 3 (W): CA 58.797 58.797 57.925 0.872 RESID 3 (W): CB 28.185 28.185 27.613 0.572 RESID 3 (W): H 8.366 8.366 7.580 0.786 RESID 5 (E): HA 4.348 4.348 4.438 -0.090 RESID 5 (E): CA 55.284 55.284 55.842 -0.558 RESID 5 (E): H 7.520 7.520 7.659 -0.139 RESID 6 (E): HA 4.151 4.151 4.349 -0.198 RESID 6 (E): CA 56.333 56.333 56.599 -0.266 RESID 6 (E): H 7.449 7.449 7.550 -0.101 RESID 7 (V): HA 4.214 4.214 4.374 -0.160 RESID 7 (V): CA 61.977 61.977 61.756 0.221 RESID 7 (V): H 8.435 8.435 8.125 0.310 RESID 8 (I): HA 4.535 4.535 4.600 -0.065 RESID 8 (I): CA 58.671 58.671 60.095 -1.424 RESID 8 (I): CB 41.003 41.003 39.926 1.077 RESID 8 (I): H 9.040 9.040 8.367 0.673 RESID 9 (K): HA 5.350 5.350 4.488 0.862 RESID 9 (K): CA 55.154 55.154 55.824 -0.670 RESID 9 (K): CB 33.725 33.725 31.967 1.758 RESID 9 (K): H 8.365 8.365 8.383 -0.018 RESID 10 (L): HA 4.714 4.714 4.510 0.204 RESID 10 (L): CA 53.229 53.229 54.117 -0.888 RESID 10 (L): CB 48.544 48.544 44.183 4.361 RESID 10 (L): H 7.034 7.034 8.133 -1.099 RESID 11 (C): HA 4.966 4.966 4.673 0.293 RESID 11 (C): CA 54.937 54.937 57.879 -2.942 RESID 11 (C): CB 49.359 49.359 30.502 18.857 RESID 11 (C): H 8.377 8.377 8.590 -0.213 RESID 12 (G): CA 45.806 45.806 47.187 -1.381 RESID 12 (G): H 8.738 8.738 8.570 0.168 RESID 13 (R): HA 4.040 4.040 3.997 0.043 RESID 13 (R): CA 58.438 58.438 59.181 -0.743 RESID 13 (R): H 9.178 9.178 8.612 0.566 RESID 14 (E): HA 4.115 4.115 4.114 0.001 RESID 14 (E): CA 58.998 58.998 59.125 -0.127 RESID 14 (E): H 8.202 8.202 8.105 0.097 RESID 15 (L): HA 3.965 3.965 4.010 -0.045 RESID 15 (L): CA 57.164 57.164 57.829 -0.665 RESID 15 (L): CB 40.062 40.062 41.821 -1.759 RESID 15 (L): H 7.043 7.043 7.444 -0.401 RESID 16 (V): HA 3.685 3.685 3.902 -0.217 RESID 16 (V): CA 58.028 58.028 66.175 -8.147 RESID 16 (V): H 7.377 7.377 7.585 -0.208 RESID 17 (R): HA 3.954 3.954 3.896 0.058 RESID 17 (R): CA 59.304 59.304 59.780 -0.476 RESID 17 (R): H 7.820 7.820 8.145 -0.325 RESID 18 (A): HA 4.168 4.168 4.015 0.153 RESID 18 (A): CA 54.742 54.742 54.917 -0.175 RESID 18 (A): CB 17.994 17.994 18.111 -0.117 RESID 18 (A): H 7.729 7.729 8.179 -0.450 RESID 19 (Q): HA 3.848 3.848 3.949 -0.101 RESID 19 (Q): CA 59.171 59.171 59.167 0.004 RESID 19 (Q): H 8.617 8.617 8.082 0.535 RESID 20 (I): HA 3.639 3.639 3.678 -0.039 RESID 20 (I): CA 64.962 64.962 64.522 0.439 RESID 20 (I): CB 38.269 38.269 37.607 0.662 RESID 20 (I): H 8.079 8.079 8.563 -0.484 RESID 21 (A): HA 4.147 4.147 4.093 0.054 RESID 21 (A): CA 54.742 54.742 54.149 0.593 RESID 21 (A): CB 17.824 17.824 18.760 -0.936 RESID 21 (A): H 7.630 7.630 7.845 -0.215 RESID 22 (I): HA 3.716 3.716 3.617 0.099 RESID 22 (I): CA 64.769 64.769 62.491 2.278 RESID 22 (I): CB 38.571 38.571 38.543 0.028 RESID 22 (I): H 8.356 8.356 7.374 0.982 RESID 23 (C): HA 4.850 4.850 4.299 0.551 RESID 23 (C): CA 54.909 54.909 60.824 -5.915 RESID 23 (C): H 8.501 8.501 8.339 0.162 RESID 24 (G): CA 46.825 46.825 44.630 2.196 RESID 24 (G): H 8.088 8.088 7.716 0.372 RESID 25 (M): HA 4.403 4.403 4.655 -0.252 RESID 25 (M): CA 55.772 55.772 54.361 1.411 RESID 25 (M): H 7.712 7.712 7.318 0.394 RESID 26 (S): HA 4.478 4.478 4.814 -0.336 RESID 26 (S): CA 58.797 58.797 58.610 0.187 RESID 26 (S): CB 63.511 63.511 62.703 0.808 RESID 26 (S): H 8.217 8.217 8.346 -0.129 RESID 27 (T): HA 4.324 4.324 4.076 0.248 RESID 27 (T): CA 61.945 61.945 63.961 -2.016 RESID 27 (T): CB 69.470 69.470 68.732 0.738 RESID 27 (T): H 7.935 7.935 7.884 0.051 RESID 28 (W): HA 4.738 4.738 4.710 0.028 RESID 28 (W): CA 57.327 57.327 56.851 0.476 RESID 28 (W): CB 29.432 29.432 30.184 -0.752 RESID 28 (W): H 8.098 8.098 7.636 0.462 N HA C CA CB H RESID 3 (W): ----- -0.100 ----- 0.872 0.572 0.786 RESID 5 (E): ----- -0.090 ----- -0.558 ----- -0.139 RESID 6 (E): ----- -0.198 ----- -0.266 ----- -0.101 RESID 7 (V): ----- -0.160 ----- 0.221 ----- 0.310 RESID 8 (I): ----- -0.065 ----- -1.424 1.077 0.673 RESID 9 (K): ----- 0.862 ----- -0.670 1.758 -0.018 RESID 10 (L): ----- 0.204 ----- -0.888 4.361 -1.099 RESID 11 (C): ----- 0.293 ----- -2.942 18.857 -0.213 RESID 12 (G): ----- ----- ----- -1.381 ----- 0.168 RESID 13 (R): ----- 0.043 ----- -0.743 ----- 0.566 RESID 14 (E): ----- 0.001 ----- -0.127 ----- 0.097 RESID 15 (L): ----- -0.045 ----- -0.665 -1.759 -0.401 RESID 16 (V): ----- -0.217 ----- -8.147 ----- -0.208 RESID 17 (R): ----- 0.058 ----- -0.476 ----- -0.325 RESID 18 (A): ----- 0.153 ----- -0.175 -0.117 -0.450 RESID 19 (Q): ----- -0.101 ----- 0.004 ----- 0.535 RESID 20 (I): ----- -0.039 ----- 0.439 0.662 -0.484 RESID 21 (A): ----- 0.054 ----- 0.593 -0.936 -0.215 RESID 22 (I): ----- 0.099 ----- 2.278 0.028 0.982 RESID 23 (C): ----- 0.551 ----- -5.915 ----- 0.162 RESID 24 (G): ----- ----- ----- 2.196 ----- 0.372 RESID 25 (M): ----- -0.252 ----- 1.411 ----- 0.394 RESID 26 (S): ----- -0.336 ----- 0.187 0.808 -0.129 RESID 27 (T): ----- 0.248 ----- -2.016 0.738 0.051 RESID 28 (W): ----- 0.028 ----- 0.476 -0.752 0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 28 Average Difference: -0.074 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.346 ppm Count: 26 Average Difference: 0.794 +/- 2.252 ppm DATA CS_STAT_INFO CB RMS: 5.254 ppm Count: 14 Average Difference: -1.880 +/- 5.091 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 26 Average Difference: -0.085 +/- 0.465 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.416 0.191 RESID 2 (S): CA 57.930 57.930 57.352 0.578 RESID 2 (S): CB 63.461 63.461 63.768 -0.307 RESID 2 (S): H 8.842 8.842 8.161 0.681 RESID 3 (W): HA 4.430 4.430 4.423 0.007 RESID 3 (W): CA 58.797 58.797 59.117 -0.320 RESID 3 (W): CB 28.185 28.185 29.352 -1.167 RESID 3 (W): H 8.366 8.366 8.837 -0.471 RESID 5 (E): HA 4.348 4.348 4.500 -0.152 RESID 5 (E): CA 55.284 55.284 55.656 -0.372 RESID 5 (E): H 7.520 7.520 7.940 -0.420 RESID 6 (E): HA 4.151 4.151 4.437 -0.286 RESID 6 (E): CA 56.333 56.333 55.946 0.387 RESID 6 (E): H 7.449 7.449 7.885 -0.436 RESID 7 (V): HA 4.214 4.214 4.407 -0.193 RESID 7 (V): CA 61.977 61.977 61.586 0.392 RESID 7 (V): H 8.435 8.435 8.312 0.123 RESID 8 (I): HA 4.535 4.535 4.634 -0.099 RESID 8 (I): CA 58.671 58.671 60.241 -1.570 RESID 8 (I): CB 41.003 41.003 40.064 0.939 RESID 8 (I): H 9.040 9.040 8.359 0.681 RESID 9 (K): HA 5.350 5.350 4.540 0.810 RESID 9 (K): CA 55.154 55.154 56.153 -0.999 RESID 9 (K): CB 33.725 33.725 32.725 1.000 RESID 9 (K): H 8.365 8.365 8.382 -0.017 RESID 10 (L): HA 4.714 4.714 4.866 -0.152 RESID 10 (L): CA 53.229 53.229 54.020 -0.791 RESID 10 (L): CB 48.544 48.544 44.353 4.191 RESID 10 (L): H 7.034 7.034 8.116 -1.082 RESID 11 (C): HA 4.966 4.966 4.803 0.163 RESID 11 (C): CA 54.937 54.937 57.715 -2.778 RESID 11 (C): CB 49.359 49.359 30.985 18.374 RESID 11 (C): H 8.377 8.377 8.590 -0.213 RESID 12 (G): CA 45.806 45.806 46.859 -1.053 RESID 12 (G): H 8.738 8.738 8.587 0.151 RESID 13 (R): HA 4.040 4.040 4.031 0.009 RESID 13 (R): CA 58.438 58.438 58.126 0.312 RESID 13 (R): H 9.178 9.178 8.564 0.614 RESID 14 (E): HA 4.115 4.115 4.188 -0.073 RESID 14 (E): CA 58.998 58.998 58.864 0.134 RESID 14 (E): H 8.202 8.202 8.168 0.034 RESID 15 (L): HA 3.965 3.965 4.073 -0.108 RESID 15 (L): CA 57.164 57.164 57.760 -0.595 RESID 15 (L): CB 40.062 40.062 41.859 -1.797 RESID 15 (L): H 7.043 7.043 7.449 -0.406 RESID 16 (V): HA 3.685 3.685 4.015 -0.330 RESID 16 (V): CA 58.028 58.028 65.464 -7.436 RESID 16 (V): H 7.377 7.377 7.644 -0.267 RESID 17 (R): HA 3.954 3.954 3.957 -0.003 RESID 17 (R): CA 59.304 59.304 59.151 0.153 RESID 17 (R): H 7.820 7.820 8.593 -0.773 RESID 18 (A): HA 4.168 4.168 4.053 0.115 RESID 18 (A): CA 54.742 54.742 55.139 -0.397 RESID 18 (A): CB 17.994 17.994 18.085 -0.091 RESID 18 (A): H 7.729 7.729 7.865 -0.136 RESID 19 (Q): HA 3.848 3.848 3.950 -0.102 RESID 19 (Q): CA 59.171 59.171 58.916 0.256 RESID 19 (Q): H 8.617 8.617 8.180 0.437 RESID 20 (I): HA 3.639 3.639 3.698 -0.059 RESID 20 (I): CA 64.962 64.962 63.625 1.337 RESID 20 (I): CB 38.269 38.269 36.698 1.571 RESID 20 (I): H 8.079 8.079 8.452 -0.373 RESID 21 (A): HA 4.147 4.147 4.061 0.086 RESID 21 (A): CA 54.742 54.742 55.177 -0.435 RESID 21 (A): CB 17.824 17.824 18.462 -0.638 RESID 21 (A): H 7.630 7.630 7.951 -0.321 RESID 22 (I): HA 3.716 3.716 4.009 -0.293 RESID 22 (I): CA 64.769 64.769 62.235 2.534 RESID 22 (I): CB 38.571 38.571 36.785 1.786 RESID 22 (I): H 8.356 8.356 8.279 0.077 RESID 23 (C): HA 4.850 4.850 4.529 0.321 RESID 23 (C): CA 54.909 54.909 60.492 -5.583 RESID 23 (C): H 8.501 8.501 8.014 0.487 RESID 24 (G): CA 46.825 46.825 45.265 1.560 RESID 24 (G): H 8.088 8.088 7.645 0.443 RESID 25 (M): HA 4.403 4.403 4.536 -0.133 RESID 25 (M): CA 55.772 55.772 54.393 1.379 RESID 25 (M): H 7.712 7.712 7.402 0.310 RESID 26 (S): HA 4.478 4.478 4.113 0.365 RESID 26 (S): CA 58.797 58.797 59.095 -0.298 RESID 26 (S): CB 63.511 63.511 63.641 -0.130 RESID 26 (S): H 8.217 8.217 8.395 -0.178 RESID 27 (T): HA 4.324 4.324 3.240 1.084 RESID 27 (T): CA 61.945 61.945 60.973 0.972 RESID 27 (T): CB 69.470 69.470 70.627 -1.157 RESID 27 (T): H 7.935 7.935 6.912 1.023 RESID 28 (W): HA 4.738 4.738 4.746 -0.008 RESID 28 (W): CA 57.327 57.327 57.727 -0.400 RESID 28 (W): CB 29.432 29.432 29.862 -0.430 RESID 28 (W): H 8.098 8.098 8.487 -0.389 N HA C CA CB H RESID 3 (W): ----- 0.007 ----- -0.320 -1.167 -0.471 RESID 5 (E): ----- -0.152 ----- -0.372 ----- -0.420 RESID 6 (E): ----- -0.286 ----- 0.387 ----- -0.436 RESID 7 (V): ----- -0.193 ----- 0.392 ----- 0.123 RESID 8 (I): ----- -0.099 ----- -1.570 0.939 0.681 RESID 9 (K): ----- 0.810 ----- -0.999 1.000 -0.017 RESID 10 (L): ----- -0.152 ----- -0.791 4.191 -1.082 RESID 11 (C): ----- 0.163 ----- -2.778 18.374 -0.213 RESID 12 (G): ----- ----- ----- -1.053 ----- 0.151 RESID 13 (R): ----- 0.009 ----- 0.312 ----- 0.614 RESID 14 (E): ----- -0.073 ----- 0.134 ----- 0.034 RESID 15 (L): ----- -0.108 ----- -0.595 -1.797 -0.406 RESID 16 (V): ----- -0.330 ----- -7.436 ----- -0.267 RESID 17 (R): ----- -0.003 ----- 0.153 ----- -0.773 RESID 18 (A): ----- 0.115 ----- -0.397 -0.091 -0.136 RESID 19 (Q): ----- -0.102 ----- 0.256 ----- 0.437 RESID 20 (I): ----- -0.059 ----- 1.337 1.571 -0.373 RESID 21 (A): ----- 0.086 ----- -0.435 -0.638 -0.321 RESID 22 (I): ----- -0.293 ----- 2.534 1.786 0.077 RESID 23 (C): ----- 0.321 ----- -5.583 ----- 0.487 RESID 24 (G): ----- ----- ----- 1.560 ----- 0.443 RESID 25 (M): ----- -0.133 ----- 1.379 ----- 0.310 RESID 26 (S): ----- 0.365 ----- -0.298 -0.130 -0.178 RESID 27 (T): ----- 1.084 ----- 0.972 -1.157 1.023 RESID 28 (W): ----- -0.008 ----- -0.400 -0.430 -0.389 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 28 Average Difference: -0.065 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.102 ppm Count: 26 Average Difference: 0.501 +/- 2.082 ppm DATA CS_STAT_INFO CB RMS: 5.136 ppm Count: 14 Average Difference: -1.582 +/- 5.071 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 26 Average Difference: 0.016 +/- 0.498 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.329 0.278 RESID 2 (S): CA 57.930 57.930 58.656 -0.726 RESID 2 (S): CB 63.461 63.461 63.604 -0.143 RESID 2 (S): H 8.842 8.842 8.141 0.701 RESID 3 (W): HA 4.430 4.430 4.379 0.051 RESID 3 (W): CA 58.797 58.797 58.672 0.125 RESID 3 (W): CB 28.185 28.185 29.279 -1.094 RESID 3 (W): H 8.366 8.366 8.625 -0.259 RESID 5 (E): HA 4.348 4.348 4.550 -0.202 RESID 5 (E): CA 55.284 55.284 55.785 -0.501 RESID 5 (E): H 7.520 7.520 8.292 -0.772 RESID 6 (E): HA 4.151 4.151 4.620 -0.469 RESID 6 (E): CA 56.333 56.333 56.431 -0.098 RESID 6 (E): H 7.449 7.449 8.581 -1.132 RESID 7 (V): HA 4.214 4.214 4.449 -0.235 RESID 7 (V): CA 61.977 61.977 62.168 -0.191 RESID 7 (V): H 8.435 8.435 8.182 0.253 RESID 8 (I): HA 4.535 4.535 4.673 -0.138 RESID 8 (I): CA 58.671 58.671 59.971 -1.300 RESID 8 (I): CB 41.003 41.003 40.733 0.271 RESID 8 (I): H 9.040 9.040 8.192 0.848 RESID 9 (K): HA 5.350 5.350 4.844 0.506 RESID 9 (K): CA 55.154 55.154 55.691 -0.537 RESID 9 (K): CB 33.725 33.725 33.191 0.534 RESID 9 (K): H 8.365 8.365 8.398 -0.033 RESID 10 (L): HA 4.714 4.714 4.738 -0.024 RESID 10 (L): CA 53.229 53.229 54.098 -0.869 RESID 10 (L): CB 48.544 48.544 43.260 5.284 RESID 10 (L): H 7.034 7.034 8.188 -1.154 RESID 11 (C): HA 4.966 4.966 4.753 0.213 RESID 11 (C): CA 54.937 54.937 58.620 -3.683 RESID 11 (C): CB 49.359 49.359 31.123 18.236 RESID 11 (C): H 8.377 8.377 8.766 -0.389 RESID 12 (G): CA 45.806 45.806 47.154 -1.348 RESID 12 (G): H 8.738 8.738 8.654 0.084 RESID 13 (R): HA 4.040 4.040 4.033 0.007 RESID 13 (R): CA 58.438 58.438 59.538 -1.100 RESID 13 (R): H 9.178 9.178 8.604 0.574 RESID 14 (E): HA 4.115 4.115 4.068 0.047 RESID 14 (E): CA 58.998 58.998 59.208 -0.209 RESID 14 (E): H 8.202 8.202 8.009 0.193 RESID 15 (L): HA 3.965 3.965 4.002 -0.037 RESID 15 (L): CA 57.164 57.164 57.855 -0.691 RESID 15 (L): CB 40.062 40.062 41.951 -1.889 RESID 15 (L): H 7.043 7.043 7.460 -0.417 RESID 16 (V): HA 3.685 3.685 3.799 -0.114 RESID 16 (V): CA 58.028 58.028 66.260 -8.232 RESID 16 (V): H 7.377 7.377 7.545 -0.168 RESID 17 (R): HA 3.954 3.954 3.976 -0.022 RESID 17 (R): CA 59.304 59.304 58.966 0.338 RESID 17 (R): H 7.820 7.820 8.548 -0.728 RESID 18 (A): HA 4.168 4.168 4.233 -0.065 RESID 18 (A): CA 54.742 54.742 54.884 -0.142 RESID 18 (A): CB 17.994 17.994 18.270 -0.277 RESID 18 (A): H 7.729 7.729 7.833 -0.104 RESID 19 (Q): HA 3.848 3.848 3.948 -0.100 RESID 19 (Q): CA 59.171 59.171 59.017 0.154 RESID 19 (Q): H 8.617 8.617 8.075 0.542 RESID 20 (I): HA 3.639 3.639 3.763 -0.124 RESID 20 (I): CA 64.962 64.962 63.195 1.767 RESID 20 (I): CB 38.269 38.269 36.646 1.623 RESID 20 (I): H 8.079 8.079 8.572 -0.493 RESID 21 (A): HA 4.147 4.147 4.031 0.116 RESID 21 (A): CA 54.742 54.742 55.363 -0.621 RESID 21 (A): CB 17.824 17.824 18.275 -0.451 RESID 21 (A): H 7.630 7.630 7.487 0.143 RESID 22 (I): HA 3.716 3.716 3.447 0.269 RESID 22 (I): CA 64.769 64.769 64.682 0.087 RESID 22 (I): CB 38.571 38.571 37.302 1.269 RESID 22 (I): H 8.356 8.356 8.303 0.053 RESID 23 (C): HA 4.850 4.850 4.357 0.493 RESID 23 (C): CA 54.909 54.909 60.591 -5.682 RESID 23 (C): H 8.501 8.501 7.921 0.580 RESID 24 (G): CA 46.825 46.825 45.453 1.372 RESID 24 (G): H 8.088 8.088 7.580 0.508 RESID 25 (M): HA 4.403 4.403 4.683 -0.280 RESID 25 (M): CA 55.772 55.772 52.519 3.253 RESID 25 (M): H 7.712 7.712 8.237 -0.525 RESID 26 (S): HA 4.478 4.478 4.258 0.220 RESID 26 (S): CA 58.797 58.797 59.128 -0.331 RESID 26 (S): CB 63.511 63.511 62.913 0.598 RESID 26 (S): H 8.217 8.217 7.717 0.500 RESID 27 (T): HA 4.324 4.324 4.319 0.005 RESID 27 (T): CA 61.945 61.945 60.209 1.736 RESID 27 (T): CB 69.470 69.470 71.459 -1.989 RESID 27 (T): H 7.935 7.935 7.101 0.834 RESID 28 (W): HA 4.738 4.738 4.988 -0.250 RESID 28 (W): CA 57.327 57.327 57.491 -0.164 RESID 28 (W): CB 29.432 29.432 28.088 1.344 RESID 28 (W): H 8.098 8.098 9.045 -0.947 N HA C CA CB H RESID 3 (W): ----- 0.051 ----- 0.125 -1.094 -0.259 RESID 5 (E): ----- -0.202 ----- -0.501 ----- -0.772 RESID 6 (E): ----- -0.469 ----- -0.098 ----- -1.132 RESID 7 (V): ----- -0.235 ----- -0.191 ----- 0.253 RESID 8 (I): ----- -0.138 ----- -1.300 0.271 0.848 RESID 9 (K): ----- 0.506 ----- -0.537 0.534 -0.033 RESID 10 (L): ----- -0.024 ----- -0.869 5.284 -1.154 RESID 11 (C): ----- 0.213 ----- -3.683 18.236 -0.389 RESID 12 (G): ----- ----- ----- -1.348 ----- 0.084 RESID 13 (R): ----- 0.007 ----- -1.100 ----- 0.574 RESID 14 (E): ----- 0.047 ----- -0.209 ----- 0.193 RESID 15 (L): ----- -0.037 ----- -0.691 -1.889 -0.417 RESID 16 (V): ----- -0.114 ----- -8.232 ----- -0.168 RESID 17 (R): ----- -0.022 ----- 0.338 ----- -0.728 RESID 18 (A): ----- -0.065 ----- -0.142 -0.277 -0.104 RESID 19 (Q): ----- -0.100 ----- 0.154 ----- 0.542 RESID 20 (I): ----- -0.124 ----- 1.767 1.623 -0.493 RESID 21 (A): ----- 0.116 ----- -0.621 -0.451 0.143 RESID 22 (I): ----- 0.269 ----- 0.087 1.269 0.053 RESID 23 (C): ----- 0.493 ----- -5.682 ----- 0.580 RESID 24 (G): ----- ----- ----- 1.372 ----- 0.508 RESID 25 (M): ----- -0.280 ----- 3.253 ----- -0.525 RESID 26 (S): ----- 0.220 ----- -0.331 0.598 0.500 RESID 27 (T): ----- 0.005 ----- 1.736 -1.989 0.834 RESID 28 (W): ----- -0.250 ----- -0.164 1.344 -0.947 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 28 Average Difference: -0.022 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.321 ppm Count: 26 Average Difference: 0.677 +/- 2.264 ppm DATA CS_STAT_INFO CB RMS: 5.184 ppm Count: 14 Average Difference: -1.665 +/- 5.095 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 26 Average Difference: 0.050 +/- 0.601 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.249 0.358 RESID 2 (S): CA 57.930 57.930 57.206 0.724 RESID 2 (S): CB 63.461 63.461 61.898 1.563 RESID 2 (S): H 8.842 8.842 7.970 0.872 RESID 3 (W): HA 4.430 4.430 4.400 0.030 RESID 3 (W): CA 58.797 58.797 59.449 -0.652 RESID 3 (W): CB 28.185 28.185 29.204 -1.020 RESID 3 (W): H 8.366 8.366 7.800 0.566 RESID 5 (E): HA 4.348 4.348 4.476 -0.128 RESID 5 (E): CA 55.284 55.284 56.190 -0.906 RESID 5 (E): H 7.520 7.520 7.764 -0.244 RESID 6 (E): HA 4.151 4.151 4.182 -0.031 RESID 6 (E): CA 56.333 56.333 57.508 -1.175 RESID 6 (E): H 7.449 7.449 7.939 -0.490 RESID 7 (V): HA 4.214 4.214 4.378 -0.164 RESID 7 (V): CA 61.977 61.977 61.723 0.254 RESID 7 (V): H 8.435 8.435 8.206 0.229 RESID 8 (I): HA 4.535 4.535 4.744 -0.209 RESID 8 (I): CA 58.671 58.671 59.522 -0.851 RESID 8 (I): CB 41.003 41.003 39.392 1.611 RESID 8 (I): H 9.040 9.040 8.244 0.796 RESID 9 (K): HA 5.350 5.350 4.829 0.521 RESID 9 (K): CA 55.154 55.154 55.670 -0.516 RESID 9 (K): CB 33.725 33.725 32.912 0.813 RESID 9 (K): H 8.365 8.365 8.333 0.032 RESID 10 (L): HA 4.714 4.714 4.953 -0.239 RESID 10 (L): CA 53.229 53.229 54.263 -1.034 RESID 10 (L): CB 48.544 48.544 44.354 4.190 RESID 10 (L): H 7.034 7.034 8.214 -1.180 RESID 11 (C): HA 4.966 4.966 4.768 0.198 RESID 11 (C): CA 54.937 54.937 58.624 -3.688 RESID 11 (C): CB 49.359 49.359 31.055 18.305 RESID 11 (C): H 8.377 8.377 8.782 -0.405 RESID 12 (G): CA 45.806 45.806 47.098 -1.292 RESID 12 (G): H 8.738 8.738 8.627 0.111 RESID 13 (R): HA 4.040 4.040 3.970 0.070 RESID 13 (R): CA 58.438 58.438 59.398 -0.960 RESID 13 (R): H 9.178 9.178 8.541 0.637 RESID 14 (E): HA 4.115 4.115 4.133 -0.018 RESID 14 (E): CA 58.998 58.998 59.091 -0.093 RESID 14 (E): H 8.202 8.202 7.979 0.223 RESID 15 (L): HA 3.965 3.965 4.049 -0.084 RESID 15 (L): CA 57.164 57.164 57.883 -0.719 RESID 15 (L): CB 40.062 40.062 41.889 -1.827 RESID 15 (L): H 7.043 7.043 7.506 -0.463 RESID 16 (V): HA 3.685 3.685 4.040 -0.355 RESID 16 (V): CA 58.028 58.028 65.351 -7.323 RESID 16 (V): H 7.377 7.377 7.535 -0.158 RESID 17 (R): HA 3.954 3.954 3.948 0.006 RESID 17 (R): CA 59.304 59.304 60.079 -0.775 RESID 17 (R): H 7.820 7.820 8.462 -0.642 RESID 18 (A): HA 4.168 4.168 4.141 0.027 RESID 18 (A): CA 54.742 54.742 54.858 -0.116 RESID 18 (A): CB 17.994 17.994 18.164 -0.170 RESID 18 (A): H 7.729 7.729 7.833 -0.104 RESID 19 (Q): HA 3.848 3.848 3.926 -0.078 RESID 19 (Q): CA 59.171 59.171 59.230 -0.059 RESID 19 (Q): H 8.617 8.617 7.891 0.726 RESID 20 (I): HA 3.639 3.639 3.672 -0.033 RESID 20 (I): CA 64.962 64.962 64.772 0.190 RESID 20 (I): CB 38.269 38.269 37.724 0.545 RESID 20 (I): H 8.079 8.079 8.567 -0.488 RESID 21 (A): HA 4.147 4.147 4.190 -0.043 RESID 21 (A): CA 54.742 54.742 54.710 0.032 RESID 21 (A): CB 17.824 17.824 18.229 -0.405 RESID 21 (A): H 7.630 7.630 7.755 -0.125 RESID 22 (I): HA 3.716 3.716 3.920 -0.204 RESID 22 (I): CA 64.769 64.769 64.514 0.255 RESID 22 (I): CB 38.571 38.571 38.498 0.073 RESID 22 (I): H 8.356 8.356 7.315 1.041 RESID 23 (C): HA 4.850 4.850 4.280 0.570 RESID 23 (C): CA 54.909 54.909 62.474 -7.565 RESID 23 (C): H 8.501 8.501 8.057 0.444 RESID 24 (G): CA 46.825 46.825 46.300 0.525 RESID 24 (G): H 8.088 8.088 8.424 -0.336 RESID 25 (M): HA 4.403 4.403 4.838 -0.435 RESID 25 (M): CA 55.772 55.772 53.792 1.980 RESID 25 (M): H 7.712 7.712 7.584 0.128 RESID 26 (S): HA 4.478 4.478 4.472 0.006 RESID 26 (S): CA 58.797 58.797 57.763 1.034 RESID 26 (S): CB 63.511 63.511 61.612 1.899 RESID 26 (S): H 8.217 8.217 8.566 -0.349 RESID 27 (T): HA 4.324 4.324 4.673 -0.349 RESID 27 (T): CA 61.945 61.945 60.543 1.402 RESID 27 (T): CB 69.470 69.470 71.039 -1.569 RESID 27 (T): H 7.935 7.935 8.089 -0.154 RESID 28 (W): HA 4.738 4.738 5.095 -0.357 RESID 28 (W): CA 57.327 57.327 59.074 -1.747 RESID 28 (W): CB 29.432 29.432 30.260 -0.828 RESID 28 (W): H 8.098 8.098 8.787 -0.689 N HA C CA CB H RESID 3 (W): ----- 0.030 ----- -0.652 -1.020 0.566 RESID 5 (E): ----- -0.128 ----- -0.906 ----- -0.244 RESID 6 (E): ----- -0.031 ----- -1.175 ----- -0.490 RESID 7 (V): ----- -0.164 ----- 0.254 ----- 0.229 RESID 8 (I): ----- -0.209 ----- -0.851 1.611 0.796 RESID 9 (K): ----- 0.521 ----- -0.516 0.813 0.032 RESID 10 (L): ----- -0.239 ----- -1.034 4.190 -1.180 RESID 11 (C): ----- 0.198 ----- -3.688 18.305 -0.405 RESID 12 (G): ----- ----- ----- -1.292 ----- 0.111 RESID 13 (R): ----- 0.070 ----- -0.960 ----- 0.637 RESID 14 (E): ----- -0.018 ----- -0.093 ----- 0.223 RESID 15 (L): ----- -0.084 ----- -0.719 -1.827 -0.463 RESID 16 (V): ----- -0.355 ----- -7.323 ----- -0.158 RESID 17 (R): ----- 0.006 ----- -0.775 ----- -0.642 RESID 18 (A): ----- 0.027 ----- -0.116 -0.170 -0.104 RESID 19 (Q): ----- -0.078 ----- -0.059 ----- 0.726 RESID 20 (I): ----- -0.033 ----- 0.190 0.545 -0.488 RESID 21 (A): ----- -0.043 ----- 0.032 -0.405 -0.125 RESID 22 (I): ----- -0.204 ----- 0.255 0.073 1.041 RESID 23 (C): ----- 0.570 ----- -7.565 ----- 0.444 RESID 24 (G): ----- ----- ----- 0.525 ----- -0.336 RESID 25 (M): ----- -0.435 ----- 1.980 ----- 0.128 RESID 26 (S): ----- 0.006 ----- 1.034 1.899 -0.349 RESID 27 (T): ----- -0.349 ----- 1.402 -1.569 -0.154 RESID 28 (W): ----- -0.357 ----- -1.747 -0.828 -0.689 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 28 Average Difference: -0.002 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.352 ppm Count: 26 Average Difference: 0.887 +/- 2.221 ppm DATA CS_STAT_INFO CB RMS: 5.140 ppm Count: 14 Average Difference: -1.656 +/- 5.050 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 26 Average Difference: 0.001 +/- 0.550 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.193 0.414 RESID 2 (S): CA 57.930 57.930 61.405 -3.475 RESID 2 (S): CB 63.461 63.461 63.170 0.291 RESID 2 (S): H 8.842 8.842 8.704 0.138 RESID 3 (W): HA 4.430 4.430 4.621 -0.191 RESID 3 (W): CA 58.797 58.797 57.447 1.349 RESID 3 (W): CB 28.185 28.185 28.024 0.161 RESID 3 (W): H 8.366 8.366 7.660 0.706 RESID 5 (E): HA 4.348 4.348 4.321 0.027 RESID 5 (E): CA 55.284 55.284 56.301 -1.017 RESID 5 (E): H 7.520 7.520 7.706 -0.186 RESID 6 (E): HA 4.151 4.151 4.612 -0.461 RESID 6 (E): CA 56.333 56.333 55.795 0.537 RESID 6 (E): H 7.449 7.449 8.006 -0.557 RESID 7 (V): HA 4.214 4.214 4.476 -0.262 RESID 7 (V): CA 61.977 61.977 62.103 -0.126 RESID 7 (V): H 8.435 8.435 8.454 -0.019 RESID 8 (I): HA 4.535 4.535 4.683 -0.148 RESID 8 (I): CA 58.671 58.671 59.953 -1.282 RESID 8 (I): CB 41.003 41.003 40.884 0.119 RESID 8 (I): H 9.040 9.040 8.349 0.691 RESID 9 (K): HA 5.350 5.350 4.849 0.501 RESID 9 (K): CA 55.154 55.154 55.643 -0.489 RESID 9 (K): CB 33.725 33.725 33.431 0.293 RESID 9 (K): H 8.365 8.365 8.371 -0.006 RESID 10 (L): HA 4.714 4.714 4.923 -0.209 RESID 10 (L): CA 53.229 53.229 54.223 -0.994 RESID 10 (L): CB 48.544 48.544 44.419 4.125 RESID 10 (L): H 7.034 7.034 8.299 -1.265 RESID 11 (C): HA 4.966 4.966 4.763 0.203 RESID 11 (C): CA 54.937 54.937 58.640 -3.703 RESID 11 (C): CB 49.359 49.359 31.123 18.236 RESID 11 (C): H 8.377 8.377 8.784 -0.407 RESID 12 (G): CA 45.806 45.806 46.915 -1.109 RESID 12 (G): H 8.738 8.738 8.595 0.143 RESID 13 (R): HA 4.040 4.040 4.144 -0.104 RESID 13 (R): CA 58.438 58.438 58.389 0.049 RESID 13 (R): H 9.178 9.178 8.527 0.651 RESID 14 (E): HA 4.115 4.115 4.092 0.023 RESID 14 (E): CA 58.998 58.998 59.118 -0.120 RESID 14 (E): H 8.202 8.202 7.981 0.221 RESID 15 (L): HA 3.965 3.965 4.046 -0.081 RESID 15 (L): CA 57.164 57.164 57.860 -0.696 RESID 15 (L): CB 40.062 40.062 41.943 -1.881 RESID 15 (L): H 7.043 7.043 7.583 -0.540 RESID 16 (V): HA 3.685 3.685 3.809 -0.124 RESID 16 (V): CA 58.028 58.028 65.166 -7.138 RESID 16 (V): H 7.377 7.377 7.538 -0.161 RESID 17 (R): HA 3.954 3.954 3.990 -0.036 RESID 17 (R): CA 59.304 59.304 59.984 -0.680 RESID 17 (R): H 7.820 7.820 8.336 -0.516 RESID 18 (A): HA 4.168 4.168 4.143 0.025 RESID 18 (A): CA 54.742 54.742 54.715 0.027 RESID 18 (A): CB 17.994 17.994 18.178 -0.184 RESID 18 (A): H 7.729 7.729 7.756 -0.027 RESID 19 (Q): HA 3.848 3.848 3.982 -0.134 RESID 19 (Q): CA 59.171 59.171 59.071 0.101 RESID 19 (Q): H 8.617 8.617 8.030 0.587 RESID 20 (I): HA 3.639 3.639 3.809 -0.170 RESID 20 (I): CA 64.962 64.962 64.264 0.698 RESID 20 (I): CB 38.269 38.269 37.740 0.528 RESID 20 (I): H 8.079 8.079 8.178 -0.099 RESID 21 (A): HA 4.147 4.147 4.064 0.083 RESID 21 (A): CA 54.742 54.742 54.853 -0.111 RESID 21 (A): CB 17.824 17.824 18.395 -0.571 RESID 21 (A): H 7.630 7.630 7.484 0.146 RESID 22 (I): HA 3.716 3.716 3.874 -0.158 RESID 22 (I): CA 64.769 64.769 62.372 2.397 RESID 22 (I): CB 38.571 38.571 37.317 1.254 RESID 22 (I): H 8.356 8.356 7.596 0.760 RESID 23 (C): HA 4.850 4.850 4.377 0.473 RESID 23 (C): CA 54.909 54.909 61.108 -6.199 RESID 23 (C): H 8.501 8.501 7.850 0.651 RESID 24 (G): CA 46.825 46.825 45.038 1.787 RESID 24 (G): H 8.088 8.088 7.998 0.090 RESID 25 (M): HA 4.403 4.403 4.743 -0.340 RESID 25 (M): CA 55.772 55.772 53.839 1.933 RESID 25 (M): H 7.712 7.712 7.405 0.307 RESID 26 (S): HA 4.478 4.478 4.552 -0.074 RESID 26 (S): CA 58.797 58.797 59.306 -0.509 RESID 26 (S): CB 63.511 63.511 62.047 1.464 RESID 26 (S): H 8.217 8.217 8.320 -0.103 RESID 27 (T): HA 4.324 4.324 4.472 -0.148 RESID 27 (T): CA 61.945 61.945 64.169 -2.224 RESID 27 (T): CB 69.470 69.470 69.247 0.223 RESID 27 (T): H 7.935 7.935 7.896 0.039 RESID 28 (W): HA 4.738 4.738 4.888 -0.150 RESID 28 (W): CA 57.327 57.327 55.997 1.330 RESID 28 (W): CB 29.432 29.432 32.228 -2.796 RESID 28 (W): H 8.098 8.098 8.179 -0.081 N HA C CA CB H RESID 3 (W): ----- -0.191 ----- 1.349 0.161 0.706 RESID 5 (E): ----- 0.027 ----- -1.017 ----- -0.186 RESID 6 (E): ----- -0.461 ----- 0.537 ----- -0.557 RESID 7 (V): ----- -0.262 ----- -0.126 ----- -0.019 RESID 8 (I): ----- -0.148 ----- -1.282 0.119 0.691 RESID 9 (K): ----- 0.501 ----- -0.489 0.293 -0.006 RESID 10 (L): ----- -0.209 ----- -0.994 4.125 -1.265 RESID 11 (C): ----- 0.203 ----- -3.703 18.236 -0.407 RESID 12 (G): ----- ----- ----- -1.109 ----- 0.143 RESID 13 (R): ----- -0.104 ----- 0.049 ----- 0.651 RESID 14 (E): ----- 0.023 ----- -0.120 ----- 0.221 RESID 15 (L): ----- -0.081 ----- -0.696 -1.881 -0.540 RESID 16 (V): ----- -0.124 ----- -7.138 ----- -0.161 RESID 17 (R): ----- -0.036 ----- -0.680 ----- -0.516 RESID 18 (A): ----- 0.025 ----- 0.027 -0.184 -0.027 RESID 19 (Q): ----- -0.134 ----- 0.101 ----- 0.587 RESID 20 (I): ----- -0.170 ----- 0.698 0.528 -0.099 RESID 21 (A): ----- 0.083 ----- -0.111 -0.571 0.146 RESID 22 (I): ----- -0.158 ----- 2.397 1.254 0.760 RESID 23 (C): ----- 0.473 ----- -6.199 ----- 0.651 RESID 24 (G): ----- ----- ----- 1.787 ----- 0.090 RESID 25 (M): ----- -0.340 ----- 1.933 ----- 0.307 RESID 26 (S): ----- -0.074 ----- -0.509 1.464 -0.103 RESID 27 (T): ----- -0.148 ----- -2.224 0.223 0.039 RESID 28 (W): ----- -0.150 ----- 1.330 -2.796 -0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 28 Average Difference: 0.035 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.350 ppm Count: 26 Average Difference: 0.756 +/- 2.269 ppm DATA CS_STAT_INFO CB RMS: 5.110 ppm Count: 14 Average Difference: -1.519 +/- 5.063 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 26 Average Difference: -0.045 +/- 0.475 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.320 0.287 RESID 2 (S): CA 57.930 57.930 57.919 0.011 RESID 2 (S): CB 63.461 63.461 62.765 0.696 RESID 2 (S): H 8.842 8.842 8.006 0.836 RESID 3 (W): HA 4.430 4.430 4.285 0.145 RESID 3 (W): CA 58.797 58.797 60.320 -1.523 RESID 3 (W): CB 28.185 28.185 28.993 -0.808 RESID 3 (W): H 8.366 8.366 8.779 -0.413 RESID 5 (E): HA 4.348 4.348 4.539 -0.191 RESID 5 (E): CA 55.284 55.284 55.307 -0.023 RESID 5 (E): H 7.520 7.520 7.820 -0.300 RESID 6 (E): HA 4.151 4.151 4.305 -0.154 RESID 6 (E): CA 56.333 56.333 56.512 -0.179 RESID 6 (E): H 7.449 7.449 7.576 -0.127 RESID 7 (V): HA 4.214 4.214 4.439 -0.225 RESID 7 (V): CA 61.977 61.977 61.904 0.073 RESID 7 (V): H 8.435 8.435 8.088 0.347 RESID 8 (I): HA 4.535 4.535 4.618 -0.083 RESID 8 (I): CA 58.671 58.671 60.077 -1.406 RESID 8 (I): CB 41.003 41.003 40.439 0.564 RESID 8 (I): H 9.040 9.040 8.424 0.616 RESID 9 (K): HA 5.350 5.350 4.688 0.662 RESID 9 (K): CA 55.154 55.154 55.770 -0.616 RESID 9 (K): CB 33.725 33.725 31.960 1.765 RESID 9 (K): H 8.365 8.365 8.515 -0.150 RESID 10 (L): HA 4.714 4.714 4.525 0.189 RESID 10 (L): CA 53.229 53.229 53.878 -0.649 RESID 10 (L): CB 48.544 48.544 43.804 4.740 RESID 10 (L): H 7.034 7.034 7.842 -0.808 RESID 11 (C): HA 4.966 4.966 4.660 0.306 RESID 11 (C): CA 54.937 54.937 58.243 -3.306 RESID 11 (C): CB 49.359 49.359 29.778 19.581 RESID 11 (C): H 8.377 8.377 8.231 0.146 RESID 12 (G): CA 45.806 45.806 47.304 -1.498 RESID 12 (G): H 8.738 8.738 8.517 0.221 RESID 13 (R): HA 4.040 4.040 4.055 -0.015 RESID 13 (R): CA 58.438 58.438 59.356 -0.918 RESID 13 (R): H 9.178 9.178 8.608 0.570 RESID 14 (E): HA 4.115 4.115 4.114 0.001 RESID 14 (E): CA 58.998 58.998 59.383 -0.385 RESID 14 (E): H 8.202 8.202 8.012 0.190 RESID 15 (L): HA 3.965 3.965 4.132 -0.167 RESID 15 (L): CA 57.164 57.164 57.883 -0.719 RESID 15 (L): CB 40.062 40.062 41.880 -1.818 RESID 15 (L): H 7.043 7.043 7.373 -0.330 RESID 16 (V): HA 3.685 3.685 3.807 -0.122 RESID 16 (V): CA 58.028 58.028 66.931 -8.903 RESID 16 (V): H 7.377 7.377 7.675 -0.298 RESID 17 (R): HA 3.954 3.954 3.945 0.009 RESID 17 (R): CA 59.304 59.304 59.975 -0.671 RESID 17 (R): H 7.820 7.820 8.458 -0.638 RESID 18 (A): HA 4.168 4.168 4.123 0.045 RESID 18 (A): CA 54.742 54.742 54.962 -0.220 RESID 18 (A): CB 17.994 17.994 18.050 -0.056 RESID 18 (A): H 7.729 7.729 8.391 -0.662 RESID 19 (Q): HA 3.848 3.848 4.014 -0.166 RESID 19 (Q): CA 59.171 59.171 59.306 -0.135 RESID 19 (Q): H 8.617 8.617 7.711 0.906 RESID 20 (I): HA 3.639 3.639 3.678 -0.039 RESID 20 (I): CA 64.962 64.962 64.749 0.213 RESID 20 (I): CB 38.269 38.269 37.620 0.649 RESID 20 (I): H 8.079 8.079 8.599 -0.520 RESID 21 (A): HA 4.147 4.147 4.140 0.007 RESID 21 (A): CA 54.742 54.742 55.071 -0.328 RESID 21 (A): CB 17.824 17.824 18.443 -0.619 RESID 21 (A): H 7.630 7.630 8.142 -0.512 RESID 22 (I): HA 3.716 3.716 4.026 -0.310 RESID 22 (I): CA 64.769 64.769 62.172 2.597 RESID 22 (I): CB 38.571 38.571 38.291 0.280 RESID 22 (I): H 8.356 8.356 7.757 0.599 RESID 23 (C): HA 4.850 4.850 4.223 0.627 RESID 23 (C): CA 54.909 54.909 62.424 -7.515 RESID 23 (C): H 8.501 8.501 8.602 -0.101 RESID 24 (G): CA 46.825 46.825 46.364 0.461 RESID 24 (G): H 8.088 8.088 8.403 -0.315 RESID 25 (M): HA 4.403 4.403 4.761 -0.358 RESID 25 (M): CA 55.772 55.772 53.011 2.760 RESID 25 (M): H 7.712 7.712 7.350 0.362 RESID 26 (S): HA 4.478 4.478 4.486 -0.008 RESID 26 (S): CA 58.797 58.797 58.431 0.367 RESID 26 (S): CB 63.511 63.511 61.412 2.099 RESID 26 (S): H 8.217 8.217 8.547 -0.330 RESID 27 (T): HA 4.324 4.324 3.969 0.355 RESID 27 (T): CA 61.945 61.945 64.756 -2.811 RESID 27 (T): CB 69.470 69.470 69.308 0.162 RESID 27 (T): H 7.935 7.935 8.064 -0.129 RESID 28 (W): HA 4.738 4.738 4.596 0.142 RESID 28 (W): CA 57.327 57.327 56.373 0.954 RESID 28 (W): CB 29.432 29.432 31.475 -2.043 RESID 28 (W): H 8.098 8.098 7.445 0.653 N HA C CA CB H RESID 3 (W): ----- 0.145 ----- -1.523 -0.808 -0.413 RESID 5 (E): ----- -0.191 ----- -0.023 ----- -0.300 RESID 6 (E): ----- -0.154 ----- -0.179 ----- -0.127 RESID 7 (V): ----- -0.225 ----- 0.073 ----- 0.347 RESID 8 (I): ----- -0.083 ----- -1.406 0.564 0.616 RESID 9 (K): ----- 0.662 ----- -0.616 1.765 -0.150 RESID 10 (L): ----- 0.189 ----- -0.649 4.740 -0.808 RESID 11 (C): ----- 0.306 ----- -3.306 19.581 0.146 RESID 12 (G): ----- ----- ----- -1.498 ----- 0.221 RESID 13 (R): ----- -0.015 ----- -0.918 ----- 0.570 RESID 14 (E): ----- 0.001 ----- -0.385 ----- 0.190 RESID 15 (L): ----- -0.167 ----- -0.719 -1.818 -0.330 RESID 16 (V): ----- -0.122 ----- -8.903 ----- -0.298 RESID 17 (R): ----- 0.009 ----- -0.671 ----- -0.638 RESID 18 (A): ----- 0.045 ----- -0.220 -0.056 -0.662 RESID 19 (Q): ----- -0.166 ----- -0.135 ----- 0.906 RESID 20 (I): ----- -0.039 ----- 0.213 0.649 -0.520 RESID 21 (A): ----- 0.007 ----- -0.328 -0.619 -0.512 RESID 22 (I): ----- -0.310 ----- 2.597 0.280 0.599 RESID 23 (C): ----- 0.627 ----- -7.515 ----- -0.101 RESID 24 (G): ----- ----- ----- 0.461 ----- -0.315 RESID 25 (M): ----- -0.358 ----- 2.760 ----- 0.362 RESID 26 (S): ----- -0.008 ----- 0.367 2.099 -0.330 RESID 27 (T): ----- 0.355 ----- -2.811 0.162 -0.129 RESID 28 (W): ----- 0.142 ----- 0.954 -2.043 0.653 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 28 Average Difference: -0.066 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.629 ppm Count: 26 Average Difference: 0.937 +/- 2.505 ppm DATA CS_STAT_INFO CB RMS: 5.498 ppm Count: 14 Average Difference: -1.799 +/- 5.392 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 26 Average Difference: 0.007 +/- 0.495 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.504 0.103 RESID 2 (S): CA 57.930 57.930 56.872 1.058 RESID 2 (S): CB 63.461 63.461 64.244 -0.783 RESID 2 (S): H 8.842 8.842 9.199 -0.357 RESID 3 (W): HA 4.430 4.430 4.661 -0.231 RESID 3 (W): CA 58.797 58.797 57.717 1.080 RESID 3 (W): CB 28.185 28.185 29.487 -1.302 RESID 3 (W): H 8.366 8.366 8.518 -0.152 RESID 5 (E): HA 4.348 4.348 4.500 -0.152 RESID 5 (E): CA 55.284 55.284 56.372 -1.088 RESID 5 (E): H 7.520 7.520 8.327 -0.807 RESID 6 (E): HA 4.151 4.151 4.511 -0.360 RESID 6 (E): CA 56.333 56.333 56.268 0.065 RESID 6 (E): H 7.449 7.449 8.509 -1.060 RESID 7 (V): HA 4.214 4.214 4.536 -0.322 RESID 7 (V): CA 61.977 61.977 61.745 0.233 RESID 7 (V): H 8.435 8.435 8.402 0.033 RESID 8 (I): HA 4.535 4.535 4.680 -0.145 RESID 8 (I): CA 58.671 58.671 60.012 -1.341 RESID 8 (I): CB 41.003 41.003 40.458 0.545 RESID 8 (I): H 9.040 9.040 8.340 0.700 RESID 9 (K): HA 5.350 5.350 4.702 0.648 RESID 9 (K): CA 55.154 55.154 55.959 -0.805 RESID 9 (K): CB 33.725 33.725 32.480 1.245 RESID 9 (K): H 8.365 8.365 8.567 -0.202 RESID 10 (L): HA 4.714 4.714 4.856 -0.142 RESID 10 (L): CA 53.229 53.229 54.090 -0.861 RESID 10 (L): CB 48.544 48.544 43.984 4.560 RESID 10 (L): H 7.034 7.034 8.008 -0.974 RESID 11 (C): HA 4.966 4.966 4.751 0.215 RESID 11 (C): CA 54.937 54.937 57.946 -3.009 RESID 11 (C): CB 49.359 49.359 30.681 18.678 RESID 11 (C): H 8.377 8.377 8.585 -0.208 RESID 12 (G): CA 45.806 45.806 47.100 -1.294 RESID 12 (G): H 8.738 8.738 8.638 0.100 RESID 13 (R): HA 4.040 4.040 4.064 -0.024 RESID 13 (R): CA 58.438 58.438 58.240 0.197 RESID 13 (R): H 9.178 9.178 8.543 0.635 RESID 14 (E): HA 4.115 4.115 4.127 -0.012 RESID 14 (E): CA 58.998 58.998 58.992 0.006 RESID 14 (E): H 8.202 8.202 7.852 0.350 RESID 15 (L): HA 3.965 3.965 4.100 -0.135 RESID 15 (L): CA 57.164 57.164 58.067 -0.903 RESID 15 (L): CB 40.062 40.062 41.953 -1.891 RESID 15 (L): H 7.043 7.043 7.916 -0.873 RESID 16 (V): HA 3.685 3.685 3.881 -0.196 RESID 16 (V): CA 58.028 58.028 66.488 -8.460 RESID 16 (V): H 7.377 7.377 7.508 -0.131 RESID 17 (R): HA 3.954 3.954 3.924 0.030 RESID 17 (R): CA 59.304 59.304 59.946 -0.642 RESID 17 (R): H 7.820 7.820 8.452 -0.632 RESID 18 (A): HA 4.168 4.168 4.058 0.110 RESID 18 (A): CA 54.742 54.742 54.955 -0.213 RESID 18 (A): CB 17.994 17.994 18.398 -0.404 RESID 18 (A): H 7.729 7.729 8.022 -0.293 RESID 19 (Q): HA 3.848 3.848 3.881 -0.033 RESID 19 (Q): CA 59.171 59.171 59.113 0.058 RESID 19 (Q): H 8.617 8.617 7.943 0.674 RESID 20 (I): HA 3.639 3.639 3.613 0.026 RESID 20 (I): CA 64.962 64.962 64.663 0.298 RESID 20 (I): CB 38.269 38.269 37.530 0.739 RESID 20 (I): H 8.079 8.079 8.624 -0.545 RESID 21 (A): HA 4.147 4.147 4.113 0.034 RESID 21 (A): CA 54.742 54.742 55.086 -0.344 RESID 21 (A): CB 17.824 17.824 18.131 -0.307 RESID 21 (A): H 7.630 7.630 7.697 -0.067 RESID 22 (I): HA 3.716 3.716 3.508 0.208 RESID 22 (I): CA 64.769 64.769 64.031 0.738 RESID 22 (I): CB 38.571 38.571 37.643 0.928 RESID 22 (I): H 8.356 8.356 7.402 0.954 RESID 23 (C): HA 4.850 4.850 4.504 0.346 RESID 23 (C): CA 54.909 54.909 61.942 -7.033 RESID 23 (C): H 8.501 8.501 8.419 0.082 RESID 24 (G): CA 46.825 46.825 46.519 0.306 RESID 24 (G): H 8.088 8.088 8.552 -0.464 RESID 25 (M): HA 4.403 4.403 4.722 -0.319 RESID 25 (M): CA 55.772 55.772 52.464 3.308 RESID 25 (M): H 7.712 7.712 7.430 0.282 RESID 26 (S): HA 4.478 4.478 4.329 0.149 RESID 26 (S): CA 58.797 58.797 57.872 0.925 RESID 26 (S): CB 63.511 63.511 61.381 2.130 RESID 26 (S): H 8.217 8.217 8.016 0.201 RESID 27 (T): HA 4.324 4.324 4.307 0.017 RESID 27 (T): CA 61.945 61.945 63.950 -2.005 RESID 27 (T): CB 69.470 69.470 69.415 0.055 RESID 27 (T): H 7.935 7.935 7.564 0.371 RESID 28 (W): HA 4.738 4.738 5.060 -0.322 RESID 28 (W): CA 57.327 57.327 55.515 1.812 RESID 28 (W): CB 29.432 29.432 30.535 -1.103 RESID 28 (W): H 8.098 8.098 7.223 0.875 N HA C CA CB H RESID 3 (W): ----- -0.231 ----- 1.080 -1.302 -0.152 RESID 5 (E): ----- -0.152 ----- -1.088 ----- -0.807 RESID 6 (E): ----- -0.360 ----- 0.065 ----- -1.060 RESID 7 (V): ----- -0.322 ----- 0.233 ----- 0.033 RESID 8 (I): ----- -0.145 ----- -1.341 0.545 0.700 RESID 9 (K): ----- 0.648 ----- -0.805 1.245 -0.202 RESID 10 (L): ----- -0.142 ----- -0.861 4.560 -0.974 RESID 11 (C): ----- 0.215 ----- -3.009 18.678 -0.208 RESID 12 (G): ----- ----- ----- -1.294 ----- 0.100 RESID 13 (R): ----- -0.024 ----- 0.197 ----- 0.635 RESID 14 (E): ----- -0.012 ----- 0.006 ----- 0.350 RESID 15 (L): ----- -0.135 ----- -0.903 -1.891 -0.873 RESID 16 (V): ----- -0.196 ----- -8.460 ----- -0.131 RESID 17 (R): ----- 0.030 ----- -0.642 ----- -0.632 RESID 18 (A): ----- 0.110 ----- -0.213 -0.404 -0.293 RESID 19 (Q): ----- -0.033 ----- 0.058 ----- 0.674 RESID 20 (I): ----- 0.026 ----- 0.298 0.739 -0.545 RESID 21 (A): ----- 0.034 ----- -0.344 -0.307 -0.067 RESID 22 (I): ----- 0.208 ----- 0.738 0.928 0.954 RESID 23 (C): ----- 0.346 ----- -7.033 ----- 0.082 RESID 24 (G): ----- ----- ----- 0.306 ----- -0.464 RESID 25 (M): ----- -0.319 ----- 3.308 ----- 0.282 RESID 26 (S): ----- 0.149 ----- 0.925 2.130 0.201 RESID 27 (T): ----- 0.017 ----- -2.005 0.055 0.371 RESID 28 (W): ----- -0.322 ----- 1.812 -1.103 0.875 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 28 Average Difference: -0.015 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.479 ppm Count: 26 Average Difference: 0.689 +/- 2.428 ppm DATA CS_STAT_INFO CB RMS: 5.243 ppm Count: 14 Average Difference: -1.649 +/- 5.164 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 26 Average Difference: 0.058 +/- 0.568 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.512 0.095 RESID 2 (S): CA 57.930 57.930 57.799 0.131 RESID 2 (S): CB 63.461 63.461 63.067 0.394 RESID 2 (S): H 8.842 8.842 8.740 0.102 RESID 3 (W): HA 4.430 4.430 4.748 -0.318 RESID 3 (W): CA 58.797 58.797 57.973 0.824 RESID 3 (W): CB 28.185 28.185 29.633 -1.448 RESID 3 (W): H 8.366 8.366 8.720 -0.354 RESID 5 (E): HA 4.348 4.348 4.564 -0.216 RESID 5 (E): CA 55.284 55.284 56.145 -0.862 RESID 5 (E): H 7.520 7.520 7.977 -0.457 RESID 6 (E): HA 4.151 4.151 4.514 -0.363 RESID 6 (E): CA 56.333 56.333 56.223 0.110 RESID 6 (E): H 7.449 7.449 8.550 -1.101 RESID 7 (V): HA 4.214 4.214 4.603 -0.389 RESID 7 (V): CA 61.977 61.977 61.397 0.581 RESID 7 (V): H 8.435 8.435 8.539 -0.104 RESID 8 (I): HA 4.535 4.535 4.600 -0.065 RESID 8 (I): CA 58.671 58.671 59.998 -1.327 RESID 8 (I): CB 41.003 41.003 40.647 0.356 RESID 8 (I): H 9.040 9.040 8.376 0.664 RESID 9 (K): HA 5.350 5.350 4.704 0.646 RESID 9 (K): CA 55.154 55.154 55.891 -0.737 RESID 9 (K): CB 33.725 33.725 32.280 1.445 RESID 9 (K): H 8.365 8.365 8.477 -0.112 RESID 10 (L): HA 4.714 4.714 4.830 -0.117 RESID 10 (L): CA 53.229 53.229 54.157 -0.928 RESID 10 (L): CB 48.544 48.544 44.304 4.240 RESID 10 (L): H 7.034 7.034 8.139 -1.105 RESID 11 (C): HA 4.966 4.966 4.783 0.183 RESID 11 (C): CA 54.937 54.937 57.719 -2.782 RESID 11 (C): CB 49.359 49.359 30.929 18.430 RESID 11 (C): H 8.377 8.377 8.594 -0.217 RESID 12 (G): CA 45.806 45.806 47.083 -1.277 RESID 12 (G): H 8.738 8.738 8.589 0.149 RESID 13 (R): HA 4.040 4.040 4.061 -0.021 RESID 13 (R): CA 58.438 58.438 59.231 -0.793 RESID 13 (R): H 9.178 9.178 8.521 0.657 RESID 14 (E): HA 4.115 4.115 4.141 -0.026 RESID 14 (E): CA 58.998 58.998 58.908 0.090 RESID 14 (E): H 8.202 8.202 8.060 0.142 RESID 15 (L): HA 3.965 3.965 4.041 -0.076 RESID 15 (L): CA 57.164 57.164 57.863 -0.699 RESID 15 (L): CB 40.062 40.062 41.853 -1.791 RESID 15 (L): H 7.043 7.043 7.425 -0.382 RESID 16 (V): HA 3.685 3.685 3.883 -0.198 RESID 16 (V): CA 58.028 58.028 66.336 -8.308 RESID 16 (V): H 7.377 7.377 7.764 -0.387 RESID 17 (R): HA 3.954 3.954 3.944 0.010 RESID 17 (R): CA 59.304 59.304 59.936 -0.632 RESID 17 (R): H 7.820 7.820 8.500 -0.680 RESID 18 (A): HA 4.168 4.168 4.143 0.025 RESID 18 (A): CA 54.742 54.742 55.008 -0.266 RESID 18 (A): CB 17.994 17.994 18.109 -0.115 RESID 18 (A): H 7.729 7.729 8.200 -0.471 RESID 19 (Q): HA 3.848 3.848 3.978 -0.130 RESID 19 (Q): CA 59.171 59.171 59.221 -0.050 RESID 19 (Q): H 8.617 8.617 8.126 0.491 RESID 20 (I): HA 3.639 3.639 3.758 -0.119 RESID 20 (I): CA 64.962 64.962 63.344 1.618 RESID 20 (I): CB 38.269 38.269 36.565 1.704 RESID 20 (I): H 8.079 8.079 8.632 -0.553 RESID 21 (A): HA 4.147 4.147 4.055 0.092 RESID 21 (A): CA 54.742 54.742 55.376 -0.634 RESID 21 (A): CB 17.824 17.824 18.141 -0.317 RESID 21 (A): H 7.630 7.630 7.904 -0.274 RESID 22 (I): HA 3.716 3.716 3.388 0.328 RESID 22 (I): CA 64.769 64.769 64.878 -0.109 RESID 22 (I): CB 38.571 38.571 37.666 0.905 RESID 22 (I): H 8.356 8.356 7.768 0.588 RESID 23 (C): HA 4.850 4.850 4.477 0.373 RESID 23 (C): CA 54.909 54.909 61.531 -6.622 RESID 23 (C): H 8.501 8.501 8.046 0.455 RESID 24 (G): CA 46.825 46.825 45.815 1.010 RESID 24 (G): H 8.088 8.088 7.969 0.119 RESID 25 (M): HA 4.403 4.403 4.639 -0.236 RESID 25 (M): CA 55.772 55.772 54.193 1.579 RESID 25 (M): H 7.712 7.712 7.890 -0.178 RESID 26 (S): HA 4.478 4.478 4.117 0.361 RESID 26 (S): CA 58.797 58.797 58.999 -0.202 RESID 26 (S): CB 63.511 63.511 63.239 0.272 RESID 26 (S): H 8.217 8.217 8.173 0.044 RESID 27 (T): HA 4.324 4.324 4.483 -0.159 RESID 27 (T): CA 61.945 61.945 59.792 2.153 RESID 27 (T): CB 69.470 69.470 71.034 -1.564 RESID 27 (T): H 7.935 7.935 7.023 0.912 RESID 28 (W): HA 4.738 4.738 5.089 -0.351 RESID 28 (W): CA 57.327 57.327 59.205 -1.878 RESID 28 (W): CB 29.432 29.432 29.925 -0.493 RESID 28 (W): H 8.098 8.098 8.827 -0.729 N HA C CA CB H RESID 3 (W): ----- -0.318 ----- 0.824 -1.448 -0.354 RESID 5 (E): ----- -0.216 ----- -0.862 ----- -0.457 RESID 6 (E): ----- -0.363 ----- 0.110 ----- -1.101 RESID 7 (V): ----- -0.389 ----- 0.581 ----- -0.104 RESID 8 (I): ----- -0.065 ----- -1.327 0.356 0.664 RESID 9 (K): ----- 0.646 ----- -0.737 1.445 -0.112 RESID 10 (L): ----- -0.117 ----- -0.928 4.240 -1.105 RESID 11 (C): ----- 0.183 ----- -2.782 18.430 -0.217 RESID 12 (G): ----- ----- ----- -1.277 ----- 0.149 RESID 13 (R): ----- -0.021 ----- -0.793 ----- 0.657 RESID 14 (E): ----- -0.026 ----- 0.090 ----- 0.142 RESID 15 (L): ----- -0.076 ----- -0.699 -1.791 -0.382 RESID 16 (V): ----- -0.198 ----- -8.308 ----- -0.387 RESID 17 (R): ----- 0.010 ----- -0.632 ----- -0.680 RESID 18 (A): ----- 0.025 ----- -0.266 -0.115 -0.471 RESID 19 (Q): ----- -0.130 ----- -0.050 ----- 0.491 RESID 20 (I): ----- -0.119 ----- 1.618 1.704 -0.553 RESID 21 (A): ----- 0.092 ----- -0.634 -0.317 -0.274 RESID 22 (I): ----- 0.328 ----- -0.109 0.905 0.588 RESID 23 (C): ----- 0.373 ----- -6.622 ----- 0.455 RESID 24 (G): ----- ----- ----- 1.010 ----- 0.119 RESID 25 (M): ----- -0.236 ----- 1.579 ----- -0.178 RESID 26 (S): ----- 0.361 ----- -0.202 0.272 0.044 RESID 27 (T): ----- -0.159 ----- 2.153 -1.564 0.912 RESID 28 (W): ----- -0.351 ----- -1.878 -0.493 -0.729 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 28 Average Difference: -0.007 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.350 ppm Count: 26 Average Difference: 0.770 +/- 2.264 ppm DATA CS_STAT_INFO CB RMS: 5.154 ppm Count: 14 Average Difference: -1.573 +/- 5.094 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 26 Average Difference: 0.107 +/- 0.530 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.392 0.215 RESID 2 (S): CA 57.930 57.930 57.325 0.605 RESID 2 (S): CB 63.461 63.461 65.040 -1.579 RESID 2 (S): H 8.842 8.842 8.265 0.577 RESID 3 (W): HA 4.430 4.430 4.567 -0.137 RESID 3 (W): CA 58.797 58.797 58.407 0.390 RESID 3 (W): CB 28.185 28.185 29.524 -1.339 RESID 3 (W): H 8.366 8.366 8.355 0.011 RESID 5 (E): HA 4.348 4.348 4.501 -0.153 RESID 5 (E): CA 55.284 55.284 56.362 -1.078 RESID 5 (E): H 7.520 7.520 8.210 -0.690 RESID 6 (E): HA 4.151 4.151 4.660 -0.509 RESID 6 (E): CA 56.333 56.333 56.069 0.264 RESID 6 (E): H 7.449 7.449 8.711 -1.262 RESID 7 (V): HA 4.214 4.214 4.652 -0.438 RESID 7 (V): CA 61.977 61.977 61.289 0.688 RESID 7 (V): H 8.435 8.435 8.684 -0.249 RESID 8 (I): HA 4.535 4.535 4.765 -0.230 RESID 8 (I): CA 58.671 58.671 60.055 -1.384 RESID 8 (I): CB 41.003 41.003 41.182 -0.179 RESID 8 (I): H 9.040 9.040 8.512 0.528 RESID 9 (K): HA 5.350 5.350 4.706 0.644 RESID 9 (K): CA 55.154 55.154 55.782 -0.628 RESID 9 (K): CB 33.725 33.725 33.553 0.172 RESID 9 (K): H 8.365 8.365 8.564 -0.199 RESID 10 (L): HA 4.714 4.714 4.957 -0.243 RESID 10 (L): CA 53.229 53.229 54.148 -0.919 RESID 10 (L): CB 48.544 48.544 44.687 3.857 RESID 10 (L): H 7.034 7.034 8.437 -1.403 RESID 11 (C): HA 4.966 4.966 4.727 0.239 RESID 11 (C): CA 54.937 54.937 58.104 -3.167 RESID 11 (C): CB 49.359 49.359 30.627 18.732 RESID 11 (C): H 8.377 8.377 8.558 -0.181 RESID 12 (G): CA 45.806 45.806 46.743 -0.937 RESID 12 (G): H 8.738 8.738 8.615 0.123 RESID 13 (R): HA 4.040 4.040 4.189 -0.149 RESID 13 (R): CA 58.438 58.438 57.979 0.459 RESID 13 (R): H 9.178 9.178 8.584 0.594 RESID 14 (E): HA 4.115 4.115 4.208 -0.093 RESID 14 (E): CA 58.998 58.998 58.844 0.154 RESID 14 (E): H 8.202 8.202 7.946 0.256 RESID 15 (L): HA 3.965 3.965 4.137 -0.172 RESID 15 (L): CA 57.164 57.164 58.078 -0.914 RESID 15 (L): CB 40.062 40.062 41.955 -1.893 RESID 15 (L): H 7.043 7.043 7.651 -0.608 RESID 16 (V): HA 3.685 3.685 3.906 -0.222 RESID 16 (V): CA 58.028 58.028 65.741 -7.713 RESID 16 (V): H 7.377 7.377 7.600 -0.223 RESID 17 (R): HA 3.954 3.954 3.943 0.011 RESID 17 (R): CA 59.304 59.304 60.095 -0.791 RESID 17 (R): H 7.820 7.820 8.417 -0.597 RESID 18 (A): HA 4.168 4.168 4.142 0.026 RESID 18 (A): CA 54.742 54.742 54.834 -0.092 RESID 18 (A): CB 17.994 17.994 18.108 -0.114 RESID 18 (A): H 7.729 7.729 7.966 -0.237 RESID 19 (Q): HA 3.848 3.848 3.946 -0.098 RESID 19 (Q): CA 59.171 59.171 58.939 0.232 RESID 19 (Q): H 8.617 8.617 7.877 0.740 RESID 20 (I): HA 3.639 3.639 3.579 0.060 RESID 20 (I): CA 64.962 64.962 64.832 0.130 RESID 20 (I): CB 38.269 38.269 37.581 0.688 RESID 20 (I): H 8.079 8.079 8.693 -0.614 RESID 21 (A): HA 4.147 4.147 4.090 0.057 RESID 21 (A): CA 54.742 54.742 55.067 -0.325 RESID 21 (A): CB 17.824 17.824 18.410 -0.586 RESID 21 (A): H 7.630 7.630 7.683 -0.053 RESID 22 (I): HA 3.716 3.716 3.938 -0.222 RESID 22 (I): CA 64.769 64.769 61.525 3.244 RESID 22 (I): CB 38.571 38.571 37.912 0.659 RESID 22 (I): H 8.356 8.356 7.544 0.812 RESID 23 (C): HA 4.850 4.850 4.305 0.545 RESID 23 (C): CA 54.909 54.909 60.780 -5.871 RESID 23 (C): H 8.501 8.501 8.342 0.159 RESID 24 (G): CA 46.825 46.825 44.862 1.962 RESID 24 (G): H 8.088 8.088 7.872 0.216 RESID 25 (M): HA 4.403 4.403 4.723 -0.320 RESID 25 (M): CA 55.772 55.772 53.258 2.514 RESID 25 (M): H 7.712 7.712 7.413 0.299 RESID 26 (S): HA 4.478 4.478 4.424 0.054 RESID 26 (S): CA 58.797 58.797 58.988 -0.191 RESID 26 (S): CB 63.511 63.511 63.588 -0.077 RESID 26 (S): H 8.217 8.217 8.307 -0.090 RESID 27 (T): HA 4.324 4.324 4.576 -0.252 RESID 27 (T): CA 61.945 61.945 60.560 1.385 RESID 27 (T): CB 69.470 69.470 70.332 -0.862 RESID 27 (T): H 7.935 7.935 7.316 0.619 RESID 28 (W): HA 4.738 4.738 4.962 -0.224 RESID 28 (W): CA 57.327 57.327 57.123 0.204 RESID 28 (W): CB 29.432 29.432 28.475 0.957 RESID 28 (W): H 8.098 8.098 8.714 -0.616 N HA C CA CB H RESID 3 (W): ----- -0.137 ----- 0.390 -1.339 0.011 RESID 5 (E): ----- -0.153 ----- -1.078 ----- -0.690 RESID 6 (E): ----- -0.509 ----- 0.264 ----- -1.262 RESID 7 (V): ----- -0.438 ----- 0.688 ----- -0.249 RESID 8 (I): ----- -0.230 ----- -1.384 -0.179 0.528 RESID 9 (K): ----- 0.644 ----- -0.628 0.172 -0.199 RESID 10 (L): ----- -0.243 ----- -0.919 3.857 -1.403 RESID 11 (C): ----- 0.239 ----- -3.167 18.732 -0.181 RESID 12 (G): ----- ----- ----- -0.937 ----- 0.123 RESID 13 (R): ----- -0.149 ----- 0.459 ----- 0.594 RESID 14 (E): ----- -0.093 ----- 0.154 ----- 0.256 RESID 15 (L): ----- -0.172 ----- -0.914 -1.893 -0.608 RESID 16 (V): ----- -0.222 ----- -7.713 ----- -0.223 RESID 17 (R): ----- 0.011 ----- -0.791 ----- -0.597 RESID 18 (A): ----- 0.026 ----- -0.092 -0.114 -0.237 RESID 19 (Q): ----- -0.098 ----- 0.232 ----- 0.740 RESID 20 (I): ----- 0.060 ----- 0.130 0.688 -0.614 RESID 21 (A): ----- 0.057 ----- -0.325 -0.586 -0.053 RESID 22 (I): ----- -0.222 ----- 3.244 0.659 0.812 RESID 23 (C): ----- 0.545 ----- -5.871 ----- 0.159 RESID 24 (G): ----- ----- ----- 1.962 ----- 0.216 RESID 25 (M): ----- -0.320 ----- 2.514 ----- 0.299 RESID 26 (S): ----- 0.054 ----- -0.191 -0.077 -0.090 RESID 27 (T): ----- -0.252 ----- 1.385 -0.862 0.619 RESID 28 (W): ----- -0.224 ----- 0.204 0.957 -0.616 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 28 Average Difference: 0.042 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.277 ppm Count: 26 Average Difference: 0.453 +/- 2.276 ppm DATA CS_STAT_INFO CB RMS: 5.187 ppm Count: 14 Average Difference: -1.317 +/- 5.206 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 26 Average Difference: 0.080 +/- 0.580 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.300 0.307 RESID 2 (S): CA 57.930 57.930 58.521 -0.591 RESID 2 (S): CB 63.461 63.461 64.063 -0.602 RESID 2 (S): H 8.842 8.842 8.363 0.479 RESID 3 (W): HA 4.430 4.430 4.724 -0.294 RESID 3 (W): CA 58.797 58.797 58.231 0.566 RESID 3 (W): CB 28.185 28.185 29.434 -1.249 RESID 3 (W): H 8.366 8.366 8.375 -0.009 RESID 5 (E): HA 4.348 4.348 4.444 -0.096 RESID 5 (E): CA 55.284 55.284 56.263 -0.979 RESID 5 (E): H 7.520 7.520 7.930 -0.410 RESID 6 (E): HA 4.151 4.151 4.507 -0.356 RESID 6 (E): CA 56.333 56.333 56.267 0.066 RESID 6 (E): H 7.449 7.449 8.390 -0.941 RESID 7 (V): HA 4.214 4.214 4.606 -0.392 RESID 7 (V): CA 61.977 61.977 61.268 0.709 RESID 7 (V): H 8.435 8.435 8.670 -0.235 RESID 8 (I): HA 4.535 4.535 4.611 -0.076 RESID 8 (I): CA 58.671 58.671 59.724 -1.054 RESID 8 (I): CB 41.003 41.003 40.362 0.641 RESID 8 (I): H 9.040 9.040 8.120 0.920 RESID 9 (K): HA 5.350 5.350 4.681 0.669 RESID 9 (K): CA 55.154 55.154 55.753 -0.599 RESID 9 (K): CB 33.725 33.725 31.904 1.821 RESID 9 (K): H 8.365 8.365 8.520 -0.155 RESID 10 (L): HA 4.714 4.714 4.774 -0.060 RESID 10 (L): CA 53.229 53.229 54.176 -0.947 RESID 10 (L): CB 48.544 48.544 43.803 4.741 RESID 10 (L): H 7.034 7.034 8.237 -1.203 RESID 11 (C): HA 4.966 4.966 4.792 0.174 RESID 11 (C): CA 54.937 54.937 57.697 -2.760 RESID 11 (C): CB 49.359 49.359 30.832 18.527 RESID 11 (C): H 8.377 8.377 8.577 -0.200 RESID 12 (G): CA 45.806 45.806 46.930 -1.124 RESID 12 (G): H 8.738 8.738 8.587 0.151 RESID 13 (R): HA 4.040 4.040 4.211 -0.171 RESID 13 (R): CA 58.438 58.438 57.877 0.562 RESID 13 (R): H 9.178 9.178 8.531 0.647 RESID 14 (E): HA 4.115 4.115 4.195 -0.080 RESID 14 (E): CA 58.998 58.998 58.817 0.181 RESID 14 (E): H 8.202 8.202 8.067 0.135 RESID 15 (L): HA 3.965 3.965 4.033 -0.068 RESID 15 (L): CA 57.164 57.164 57.893 -0.729 RESID 15 (L): CB 40.062 40.062 41.768 -1.706 RESID 15 (L): H 7.043 7.043 7.543 -0.500 RESID 16 (V): HA 3.685 3.685 3.678 0.007 RESID 16 (V): CA 58.028 58.028 66.857 -8.829 RESID 16 (V): H 7.377 7.377 7.542 -0.165 RESID 17 (R): HA 3.954 3.954 3.939 0.015 RESID 17 (R): CA 59.304 59.304 59.804 -0.500 RESID 17 (R): H 7.820 7.820 8.460 -0.640 RESID 18 (A): HA 4.168 4.168 3.958 0.210 RESID 18 (A): CA 54.742 54.742 55.159 -0.417 RESID 18 (A): CB 17.994 17.994 18.385 -0.391 RESID 18 (A): H 7.729 7.729 8.216 -0.487 RESID 19 (Q): HA 3.848 3.848 3.925 -0.077 RESID 19 (Q): CA 59.171 59.171 59.229 -0.058 RESID 19 (Q): H 8.617 8.617 8.121 0.496 RESID 20 (I): HA 3.639 3.639 3.768 -0.129 RESID 20 (I): CA 64.962 64.962 63.350 1.612 RESID 20 (I): CB 38.269 38.269 36.694 1.575 RESID 20 (I): H 8.079 8.079 8.635 -0.556 RESID 21 (A): HA 4.147 4.147 4.089 0.058 RESID 21 (A): CA 54.742 54.742 55.088 -0.346 RESID 21 (A): CB 17.824 17.824 18.141 -0.317 RESID 21 (A): H 7.630 7.630 7.626 0.004 RESID 22 (I): HA 3.716 3.716 3.597 0.119 RESID 22 (I): CA 64.769 64.769 65.590 -0.821 RESID 22 (I): CB 38.571 38.571 37.729 0.842 RESID 22 (I): H 8.356 8.356 8.074 0.282 RESID 23 (C): HA 4.850 4.850 4.311 0.539 RESID 23 (C): CA 54.909 54.909 61.534 -6.625 RESID 23 (C): H 8.501 8.501 7.930 0.571 RESID 24 (G): CA 46.825 46.825 46.533 0.292 RESID 24 (G): H 8.088 8.088 8.028 0.060 RESID 25 (M): HA 4.403 4.403 4.512 -0.109 RESID 25 (M): CA 55.772 55.772 54.626 1.146 RESID 25 (M): H 7.712 7.712 7.677 0.035 RESID 26 (S): HA 4.478 4.478 4.158 0.320 RESID 26 (S): CA 58.797 58.797 58.472 0.325 RESID 26 (S): CB 63.511 63.511 62.476 1.035 RESID 26 (S): H 8.217 8.217 7.275 0.942 RESID 27 (T): HA 4.324 4.324 4.302 0.022 RESID 27 (T): CA 61.945 61.945 64.485 -2.540 RESID 27 (T): CB 69.470 69.470 69.081 0.389 RESID 27 (T): H 7.935 7.935 7.896 0.039 RESID 28 (W): HA 4.738 4.738 4.987 -0.249 RESID 28 (W): CA 57.327 57.327 55.752 1.575 RESID 28 (W): CB 29.432 29.432 30.435 -1.003 RESID 28 (W): H 8.098 8.098 7.066 1.032 N HA C CA CB H RESID 3 (W): ----- -0.294 ----- 0.566 -1.249 -0.009 RESID 5 (E): ----- -0.096 ----- -0.979 ----- -0.410 RESID 6 (E): ----- -0.356 ----- 0.066 ----- -0.941 RESID 7 (V): ----- -0.392 ----- 0.709 ----- -0.235 RESID 8 (I): ----- -0.076 ----- -1.054 0.641 0.920 RESID 9 (K): ----- 0.669 ----- -0.599 1.821 -0.155 RESID 10 (L): ----- -0.060 ----- -0.947 4.741 -1.203 RESID 11 (C): ----- 0.174 ----- -2.760 18.527 -0.200 RESID 12 (G): ----- ----- ----- -1.124 ----- 0.151 RESID 13 (R): ----- -0.171 ----- 0.562 ----- 0.647 RESID 14 (E): ----- -0.080 ----- 0.181 ----- 0.135 RESID 15 (L): ----- -0.068 ----- -0.729 -1.706 -0.500 RESID 16 (V): ----- 0.007 ----- -8.829 ----- -0.165 RESID 17 (R): ----- 0.015 ----- -0.500 ----- -0.640 RESID 18 (A): ----- 0.210 ----- -0.417 -0.391 -0.487 RESID 19 (Q): ----- -0.077 ----- -0.058 ----- 0.496 RESID 20 (I): ----- -0.129 ----- 1.612 1.575 -0.556 RESID 21 (A): ----- 0.058 ----- -0.346 -0.317 0.004 RESID 22 (I): ----- 0.119 ----- -0.821 0.842 0.282 RESID 23 (C): ----- 0.539 ----- -6.625 ----- 0.571 RESID 24 (G): ----- ----- ----- 0.292 ----- 0.060 RESID 25 (M): ----- -0.109 ----- 1.146 ----- 0.035 RESID 26 (S): ----- 0.320 ----- 0.325 1.035 0.942 RESID 27 (T): ----- 0.022 ----- -2.540 0.389 0.039 RESID 28 (W): ----- -0.249 ----- 1.575 -1.003 1.032 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 28 Average Difference: -0.049 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.405 ppm Count: 26 Average Difference: 0.842 +/- 2.297 ppm DATA CS_STAT_INFO CB RMS: 5.210 ppm Count: 14 Average Difference: -1.736 +/- 5.097 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 26 Average Difference: -0.011 +/- 0.566 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.202 0.405 RESID 2 (S): CA 57.930 57.930 60.915 -2.985 RESID 2 (S): CB 63.461 63.461 62.919 0.542 RESID 2 (S): H 8.842 8.842 8.410 0.432 RESID 3 (W): HA 4.430 4.430 4.879 -0.449 RESID 3 (W): CA 58.797 58.797 56.078 2.719 RESID 3 (W): CB 28.185 28.185 28.538 -0.353 RESID 3 (W): H 8.366 8.366 7.550 0.816 RESID 5 (E): HA 4.348 4.348 4.400 -0.052 RESID 5 (E): CA 55.284 55.284 56.066 -0.782 RESID 5 (E): H 7.520 7.520 8.056 -0.536 RESID 6 (E): HA 4.151 4.151 4.330 -0.179 RESID 6 (E): CA 56.333 56.333 56.288 0.045 RESID 6 (E): H 7.449 7.449 7.766 -0.317 RESID 7 (V): HA 4.214 4.214 4.431 -0.217 RESID 7 (V): CA 61.977 61.977 61.845 0.132 RESID 7 (V): H 8.435 8.435 8.349 0.086 RESID 8 (I): HA 4.535 4.535 4.661 -0.126 RESID 8 (I): CA 58.671 58.671 60.019 -1.348 RESID 8 (I): CB 41.003 41.003 40.719 0.284 RESID 8 (I): H 9.040 9.040 8.322 0.718 RESID 9 (K): HA 5.350 5.350 4.720 0.630 RESID 9 (K): CA 55.154 55.154 56.003 -0.849 RESID 9 (K): CB 33.725 33.725 32.578 1.147 RESID 9 (K): H 8.365 8.365 8.536 -0.171 RESID 10 (L): HA 4.714 4.714 4.694 0.020 RESID 10 (L): CA 53.229 53.229 53.865 -0.636 RESID 10 (L): CB 48.544 48.544 44.265 4.279 RESID 10 (L): H 7.034 7.034 8.118 -1.084 RESID 11 (C): HA 4.966 4.966 4.741 0.225 RESID 11 (C): CA 54.937 54.937 57.951 -3.014 RESID 11 (C): CB 49.359 49.359 30.840 18.519 RESID 11 (C): H 8.377 8.377 8.677 -0.300 RESID 12 (G): CA 45.806 45.806 47.093 -1.287 RESID 12 (G): H 8.738 8.738 8.574 0.164 RESID 13 (R): HA 4.040 4.040 4.112 -0.072 RESID 13 (R): CA 58.438 58.438 58.853 -0.415 RESID 13 (R): H 9.178 9.178 8.540 0.638 RESID 14 (E): HA 4.115 4.115 4.141 -0.026 RESID 14 (E): CA 58.998 58.998 59.365 -0.367 RESID 14 (E): H 8.202 8.202 8.122 0.080 RESID 15 (L): HA 3.965 3.965 4.029 -0.064 RESID 15 (L): CA 57.164 57.164 57.836 -0.672 RESID 15 (L): CB 40.062 40.062 41.697 -1.635 RESID 15 (L): H 7.043 7.043 7.435 -0.392 RESID 16 (V): HA 3.685 3.685 3.875 -0.190 RESID 16 (V): CA 58.028 58.028 65.671 -7.643 RESID 16 (V): H 7.377 7.377 7.583 -0.206 RESID 17 (R): HA 3.954 3.954 3.954 -0.000 RESID 17 (R): CA 59.304 59.304 58.971 0.333 RESID 17 (R): H 7.820 7.820 8.546 -0.726 RESID 18 (A): HA 4.168 4.168 4.061 0.107 RESID 18 (A): CA 54.742 54.742 54.965 -0.223 RESID 18 (A): CB 17.994 17.994 18.024 -0.030 RESID 18 (A): H 7.729 7.729 8.216 -0.487 RESID 19 (Q): HA 3.848 3.848 4.020 -0.172 RESID 19 (Q): CA 59.171 59.171 59.163 0.008 RESID 19 (Q): H 8.617 8.617 7.878 0.739 RESID 20 (I): HA 3.639 3.639 3.782 -0.143 RESID 20 (I): CA 64.962 64.962 63.104 1.858 RESID 20 (I): CB 38.269 38.269 36.726 1.543 RESID 20 (I): H 8.079 8.079 8.611 -0.532 RESID 21 (A): HA 4.147 4.147 4.053 0.094 RESID 21 (A): CA 54.742 54.742 54.958 -0.216 RESID 21 (A): CB 17.824 17.824 18.162 -0.338 RESID 21 (A): H 7.630 7.630 8.366 -0.736 RESID 22 (I): HA 3.716 3.716 3.564 0.152 RESID 22 (I): CA 64.769 64.769 64.356 0.413 RESID 22 (I): CB 38.571 38.571 38.087 0.485 RESID 22 (I): H 8.356 8.356 7.806 0.550 RESID 23 (C): HA 4.850 4.850 4.622 0.228 RESID 23 (C): CA 54.909 54.909 60.960 -6.051 RESID 23 (C): H 8.501 8.501 7.722 0.779 RESID 24 (G): CA 46.825 46.825 45.546 1.279 RESID 24 (G): H 8.088 8.088 7.855 0.233 RESID 25 (M): HA 4.403 4.403 4.647 -0.244 RESID 25 (M): CA 55.772 55.772 54.559 1.213 RESID 25 (M): H 7.712 7.712 7.514 0.198 RESID 26 (S): HA 4.478 4.478 4.880 -0.402 RESID 26 (S): CA 58.797 58.797 57.888 0.909 RESID 26 (S): CB 63.511 63.511 63.270 0.241 RESID 26 (S): H 8.217 8.217 8.728 -0.511 RESID 27 (T): HA 4.324 4.324 3.886 0.438 RESID 27 (T): CA 61.945 61.945 65.621 -3.676 RESID 27 (T): CB 69.470 69.470 68.768 0.702 RESID 27 (T): H 7.935 7.935 8.373 -0.438 RESID 28 (W): HA 4.738 4.738 4.948 -0.210 RESID 28 (W): CA 57.327 57.327 56.321 1.006 RESID 28 (W): CB 29.432 29.432 29.858 -0.426 RESID 28 (W): H 8.098 8.098 7.961 0.137 N HA C CA CB H RESID 3 (W): ----- -0.449 ----- 2.719 -0.353 0.816 RESID 5 (E): ----- -0.052 ----- -0.782 ----- -0.536 RESID 6 (E): ----- -0.179 ----- 0.045 ----- -0.317 RESID 7 (V): ----- -0.217 ----- 0.132 ----- 0.086 RESID 8 (I): ----- -0.126 ----- -1.348 0.284 0.718 RESID 9 (K): ----- 0.630 ----- -0.849 1.147 -0.171 RESID 10 (L): ----- 0.020 ----- -0.636 4.279 -1.084 RESID 11 (C): ----- 0.225 ----- -3.014 18.519 -0.300 RESID 12 (G): ----- ----- ----- -1.287 ----- 0.164 RESID 13 (R): ----- -0.072 ----- -0.415 ----- 0.638 RESID 14 (E): ----- -0.026 ----- -0.367 ----- 0.080 RESID 15 (L): ----- -0.064 ----- -0.672 -1.635 -0.392 RESID 16 (V): ----- -0.190 ----- -7.643 ----- -0.206 RESID 17 (R): ----- -0.000 ----- 0.333 ----- -0.726 RESID 18 (A): ----- 0.107 ----- -0.223 -0.030 -0.487 RESID 19 (Q): ----- -0.172 ----- 0.008 ----- 0.739 RESID 20 (I): ----- -0.143 ----- 1.858 1.543 -0.532 RESID 21 (A): ----- 0.094 ----- -0.216 -0.338 -0.736 RESID 22 (I): ----- 0.152 ----- 0.413 0.485 0.550 RESID 23 (C): ----- 0.228 ----- -6.051 ----- 0.779 RESID 24 (G): ----- ----- ----- 1.279 ----- 0.233 RESID 25 (M): ----- -0.244 ----- 1.213 ----- 0.198 RESID 26 (S): ----- -0.402 ----- 0.909 0.241 -0.511 RESID 27 (T): ----- 0.438 ----- -3.676 0.702 -0.438 RESID 28 (W): ----- -0.210 ----- 1.006 -0.426 0.137 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 28 Average Difference: -0.025 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.391 ppm Count: 26 Average Difference: 0.779 +/- 2.306 ppm DATA CS_STAT_INFO CB RMS: 5.136 ppm Count: 14 Average Difference: -1.783 +/- 4.998 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 26 Average Difference: 0.033 +/- 0.540 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.607 4.607 4.169 0.438 RESID 2 (S): CA 57.930 57.930 60.133 -2.203 RESID 2 (S): CB 63.461 63.461 62.391 1.071 RESID 2 (S): H 8.842 8.842 8.482 0.360 RESID 3 (W): HA 4.430 4.430 4.667 -0.237 RESID 3 (W): CA 58.797 58.797 57.392 1.405 RESID 3 (W): CB 28.185 28.185 27.926 0.259 RESID 3 (W): H 8.366 8.366 7.720 0.646 RESID 5 (E): HA 4.348 4.348 4.293 0.055 RESID 5 (E): CA 55.284 55.284 56.425 -1.141 RESID 5 (E): H 7.520 7.520 7.778 -0.258 RESID 6 (E): HA 4.151 4.151 4.567 -0.416 RESID 6 (E): CA 56.333 56.333 55.617 0.716 RESID 6 (E): H 7.449 7.449 7.975 -0.526 RESID 7 (V): HA 4.214 4.214 4.497 -0.283 RESID 7 (V): CA 61.977 61.977 61.911 0.066 RESID 7 (V): H 8.435 8.435 8.443 -0.008 RESID 8 (I): HA 4.535 4.535 4.660 -0.125 RESID 8 (I): CA 58.671 58.671 59.764 -1.093 RESID 8 (I): CB 41.003 41.003 40.643 0.360 RESID 8 (I): H 9.040 9.040 8.263 0.777 RESID 9 (K): HA 5.350 5.350 4.724 0.626 RESID 9 (K): CA 55.154 55.154 55.932 -0.778 RESID 9 (K): CB 33.725 33.725 32.634 1.091 RESID 9 (K): H 8.365 8.365 8.509 -0.144 RESID 10 (L): HA 4.714 4.714 4.756 -0.042 RESID 10 (L): CA 53.229 53.229 53.837 -0.608 RESID 10 (L): CB 48.544 48.544 44.549 3.995 RESID 10 (L): H 7.034 7.034 8.153 -1.119 RESID 11 (C): HA 4.966 4.966 4.716 0.250 RESID 11 (C): CA 54.937 54.937 58.020 -3.083 RESID 11 (C): CB 49.359 49.359 30.580 18.779 RESID 11 (C): H 8.377 8.377 8.343 0.034 RESID 12 (G): CA 45.806 45.806 47.511 -1.705 RESID 12 (G): H 8.738 8.738 8.561 0.177 RESID 13 (R): HA 4.040 4.040 4.001 0.039 RESID 13 (R): CA 58.438 58.438 59.172 -0.734 RESID 13 (R): H 9.178 9.178 8.519 0.659 RESID 14 (E): HA 4.115 4.115 4.163 -0.048 RESID 14 (E): CA 58.998 58.998 58.861 0.137 RESID 14 (E): H 8.202 8.202 8.240 -0.038 RESID 15 (L): HA 3.965 3.965 4.035 -0.070 RESID 15 (L): CA 57.164 57.164 57.817 -0.653 RESID 15 (L): CB 40.062 40.062 41.765 -1.703 RESID 15 (L): H 7.043 7.043 7.431 -0.388 RESID 16 (V): HA 3.685 3.685 4.021 -0.336 RESID 16 (V): CA 58.028 58.028 65.495 -7.467 RESID 16 (V): H 7.377 7.377 7.585 -0.208 RESID 17 (R): HA 3.954 3.954 3.960 -0.006 RESID 17 (R): CA 59.304 59.304 60.009 -0.705 RESID 17 (R): H 7.820 7.820 8.310 -0.490 RESID 18 (A): HA 4.168 4.168 4.059 0.109 RESID 18 (A): CA 54.742 54.742 54.956 -0.214 RESID 18 (A): CB 17.994 17.994 18.428 -0.434 RESID 18 (A): H 7.729 7.729 8.354 -0.625 RESID 19 (Q): HA 3.848 3.848 4.013 -0.165 RESID 19 (Q): CA 59.171 59.171 59.066 0.105 RESID 19 (Q): H 8.617 8.617 7.923 0.694 RESID 20 (I): HA 3.639 3.639 3.753 -0.114 RESID 20 (I): CA 64.962 64.962 63.566 1.396 RESID 20 (I): CB 38.269 38.269 36.654 1.615 RESID 20 (I): H 8.079 8.079 8.661 -0.582 RESID 21 (A): HA 4.147 4.147 4.148 -0.001 RESID 21 (A): CA 54.742 54.742 54.874 -0.132 RESID 21 (A): CB 17.824 17.824 18.381 -0.557 RESID 21 (A): H 7.630 7.630 8.173 -0.543 RESID 22 (I): HA 3.716 3.716 4.331 -0.615 RESID 22 (I): CA 64.769 64.769 62.558 2.211 RESID 22 (I): CB 38.571 38.571 37.320 1.251 RESID 22 (I): H 8.356 8.356 7.542 0.814 RESID 23 (C): HA 4.850 4.850 4.414 0.436 RESID 23 (C): CA 54.909 54.909 60.811 -5.902 RESID 23 (C): H 8.501 8.501 7.992 0.509 RESID 24 (G): CA 46.825 46.825 45.664 1.161 RESID 24 (G): H 8.088 8.088 8.136 -0.048 RESID 25 (M): HA 4.403 4.403 4.775 -0.372 RESID 25 (M): CA 55.772 55.772 55.662 0.110 RESID 25 (M): H 7.712 7.712 7.854 -0.142 RESID 26 (S): HA 4.478 4.478 4.475 0.003 RESID 26 (S): CA 58.797 58.797 60.245 -1.448 RESID 26 (S): CB 63.511 63.511 63.030 0.481 RESID 26 (S): H 8.217 8.217 8.542 -0.325 RESID 27 (T): HA 4.324 4.324 4.091 0.233 RESID 27 (T): CA 61.945 61.945 63.808 -1.863 RESID 27 (T): CB 69.470 69.470 68.812 0.658 RESID 27 (T): H 7.935 7.935 7.528 0.407 RESID 28 (W): HA 4.738 4.738 4.566 0.172 RESID 28 (W): CA 57.327 57.327 56.763 0.564 RESID 28 (W): CB 29.432 29.432 31.323 -1.891 RESID 28 (W): H 8.098 8.098 7.454 0.644 N HA C CA CB H RESID 3 (W): ----- -0.237 ----- 1.405 0.259 0.646 RESID 5 (E): ----- 0.055 ----- -1.141 ----- -0.258 RESID 6 (E): ----- -0.416 ----- 0.716 ----- -0.526 RESID 7 (V): ----- -0.283 ----- 0.066 ----- -0.008 RESID 8 (I): ----- -0.125 ----- -1.093 0.360 0.777 RESID 9 (K): ----- 0.626 ----- -0.778 1.091 -0.144 RESID 10 (L): ----- -0.042 ----- -0.608 3.995 -1.119 RESID 11 (C): ----- 0.250 ----- -3.083 18.779 0.034 RESID 12 (G): ----- ----- ----- -1.705 ----- 0.177 RESID 13 (R): ----- 0.039 ----- -0.734 ----- 0.659 RESID 14 (E): ----- -0.048 ----- 0.137 ----- -0.038 RESID 15 (L): ----- -0.070 ----- -0.653 -1.703 -0.388 RESID 16 (V): ----- -0.336 ----- -7.467 ----- -0.208 RESID 17 (R): ----- -0.006 ----- -0.705 ----- -0.490 RESID 18 (A): ----- 0.109 ----- -0.214 -0.434 -0.625 RESID 19 (Q): ----- -0.165 ----- 0.105 ----- 0.694 RESID 20 (I): ----- -0.114 ----- 1.396 1.615 -0.582 RESID 21 (A): ----- -0.001 ----- -0.132 -0.557 -0.543 RESID 22 (I): ----- -0.615 ----- 2.211 1.251 0.814 RESID 23 (C): ----- 0.436 ----- -5.902 ----- 0.509 RESID 24 (G): ----- ----- ----- 1.161 ----- -0.048 RESID 25 (M): ----- -0.372 ----- 0.110 ----- -0.142 RESID 26 (S): ----- 0.003 ----- -1.448 0.481 -0.325 RESID 27 (T): ----- 0.233 ----- -1.863 0.658 0.407 RESID 28 (W): ----- 0.172 ----- 0.564 -1.891 0.644 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 28 Average Difference: -0.014 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.231 ppm Count: 26 Average Difference: 0.841 +/- 2.108 ppm DATA CS_STAT_INFO CB RMS: 5.230 ppm Count: 14 Average Difference: -1.784 +/- 5.102 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 26 Average Difference: -0.011 +/- 0.522 ppm