For BMRB entry 17955: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 121.713 -0.178 RESID 2 (Y): HA 4.601 4.601 4.756 -0.155 RESID 2 (Y): C 174.757 174.757 174.232 0.525 RESID 2 (Y): CA 58.152 58.152 57.585 0.567 RESID 2 (Y): CB 38.953 38.953 39.620 -0.667 RESID 2 (Y): H 8.168 8.168 7.522 0.646 RESID 3 (Y): N 122.158 122.158 121.072 1.086 RESID 3 (Y): HA 4.510 4.510 4.112 0.398 RESID 3 (Y): C 175.668 175.668 174.551 1.117 RESID 3 (Y): CA 58.044 58.044 58.075 -0.031 RESID 3 (Y): CB 38.872 38.872 37.768 1.104 RESID 3 (Y): H 7.725 7.725 9.056 -1.331 RESID 4 (G): N 106.651 106.651 107.802 -1.151 RESID 4 (G): C 173.486 173.486 173.097 0.389 RESID 4 (G): CA 45.507 45.507 44.894 0.613 RESID 4 (G): H 6.904 6.904 8.017 -1.113 RESID 5 (N): N 116.578 116.578 122.800 -6.222 RESID 5 (N): HA 4.735 4.735 4.852 -0.117 RESID 5 (N): C 175.955 175.955 175.168 0.787 RESID 5 (N): CA 53.578 53.578 52.494 1.084 RESID 5 (N): CB 38.360 38.360 38.495 -0.135 RESID 5 (N): H 7.979 7.979 8.251 -0.272 RESID 6 (G): N 107.525 107.525 112.375 -4.850 RESID 6 (G): C 174.941 174.941 174.211 0.730 RESID 6 (G): CA 45.910 45.910 44.464 1.446 RESID 6 (G): H 8.215 8.215 7.960 0.255 RESID 7 (V): N 120.385 120.385 124.035 -3.650 RESID 7 (V): HA 3.903 3.903 3.791 0.112 RESID 7 (V): C 176.642 176.642 176.306 0.336 RESID 7 (V): CA 64.618 64.618 63.342 1.276 RESID 7 (V): CB 31.977 31.977 31.522 0.455 RESID 7 (V): H 7.798 7.798 8.407 -0.609 RESID 8 (H): N 118.140 118.140 117.776 0.364 RESID 8 (H): HA 4.664 4.664 4.619 0.045 RESID 8 (H): C 175.134 175.134 174.927 0.207 RESID 8 (H): CA 56.636 56.636 55.756 0.880 RESID 8 (H): CB 28.514 28.514 30.237 -1.723 RESID 8 (H): H 8.194 8.194 7.674 0.520 RESID 9 (S): N 114.728 114.728 116.427 -1.699 RESID 9 (S): HA 4.498 4.498 4.464 0.034 RESID 9 (S): C 175.246 175.246 175.784 -0.538 RESID 9 (S): CA 59.526 59.526 58.850 0.676 RESID 9 (S): CB 63.756 63.756 63.603 0.153 RESID 9 (S): H 8.240 8.240 8.478 -0.238 RESID 10 (T): N 114.697 114.697 117.785 -3.088 RESID 10 (T): HA 4.329 4.329 3.827 0.502 RESID 10 (T): C 175.749 175.749 176.197 -0.448 RESID 10 (T): CA 63.491 63.491 64.847 -1.356 RESID 10 (T): CB 69.651 69.651 68.784 0.867 RESID 10 (T): H 8.063 8.063 8.671 -0.608 RESID 11 (K): N 121.372 121.372 119.778 1.594 RESID 11 (K): HA 4.276 4.276 4.054 0.222 RESID 11 (K): C 177.515 177.515 178.748 -1.233 RESID 11 (K): CA 57.803 57.803 59.130 -1.327 RESID 11 (K): CB 32.240 32.240 31.831 0.409 RESID 11 (K): H 8.190 8.190 8.211 -0.021 RESID 12 (S): N 114.402 114.402 113.800 0.602 RESID 12 (S): HA 4.345 4.345 4.342 0.003 RESID 12 (S): C 175.615 175.615 175.406 0.209 RESID 12 (S): CA 59.910 59.910 60.045 -0.135 RESID 12 (S): CB 63.393 63.393 64.031 -0.638 RESID 12 (S): H 8.031 8.031 7.693 0.338 RESID 13 (G): N 109.228 109.228 108.397 0.831 RESID 13 (G): C 174.852 174.852 173.250 1.602 RESID 13 (G): CA 46.158 46.158 44.630 1.528 RESID 13 (G): H 8.208 8.208 7.581 0.627 RESID 14 (S): N 114.471 114.471 119.434 -4.963 RESID 14 (S): HA 4.453 4.453 3.863 0.590 RESID 14 (S): C 175.138 175.138 175.466 -0.328 RESID 14 (S): CA 59.818 59.818 60.815 -0.997 RESID 14 (S): CB 63.627 63.627 63.202 0.425 RESID 14 (S): H 8.026 8.026 8.113 -0.087 RESID 15 (S): N 116.552 116.552 116.133 0.419 RESID 15 (S): HA 4.399 4.399 4.437 -0.038 RESID 15 (S): C 175.227 175.227 175.928 -0.701 RESID 15 (S): CA 60.140 60.140 61.184 -1.044 RESID 15 (S): CB 63.421 63.421 62.735 0.686 RESID 15 (S): H 7.929 7.929 8.654 -0.725 RESID 16 (V): N 121.139 121.139 120.253 0.886 RESID 16 (V): HA 3.974 3.974 3.761 0.213 RESID 16 (V): C 176.534 176.534 177.219 -0.685 RESID 16 (V): CA 64.399 64.399 65.099 -0.700 RESID 16 (V): CB 32.340 32.340 31.385 0.955 RESID 16 (V): H 7.714 7.714 7.890 -0.176 RESID 17 (N): N 118.859 118.859 119.367 -0.508 RESID 17 (N): HA 4.671 4.671 4.299 0.372 RESID 17 (N): C 176.441 176.441 176.775 -0.334 RESID 17 (N): CA 54.677 54.677 56.604 -1.927 RESID 17 (N): CB 38.391 38.391 38.191 0.199 RESID 17 (N): H 7.911 7.911 7.492 0.419 RESID 18 (W): N 120.726 120.726 119.792 0.934 RESID 18 (W): HA 4.433 4.433 4.061 0.372 RESID 18 (W): C 177.560 177.560 178.619 -1.059 RESID 18 (W): CA 60.377 60.377 58.933 1.444 RESID 18 (W): CB 29.033 29.033 28.668 0.365 RESID 18 (W): H 8.039 8.039 6.894 1.145 RESID 19 (G): N 105.364 105.364 105.554 -0.190 RESID 19 (G): C 176.892 176.892 176.057 0.835 RESID 19 (G): CA 47.179 47.179 46.922 0.258 RESID 19 (G): H 8.296 8.296 7.850 0.446 RESID 20 (E): N 121.584 121.584 122.370 -0.786 RESID 20 (E): HA 4.114 4.114 3.919 0.195 RESID 20 (E): C 177.675 177.675 178.870 -1.195 RESID 20 (E): CA 58.951 58.951 59.480 -0.529 RESID 20 (E): CB 27.959 27.959 29.374 -1.415 RESID 20 (E): H 8.197 8.197 7.958 0.239 RESID 21 (A): N 122.398 122.398 122.253 0.145 RESID 21 (A): HA 4.083 4.083 3.975 0.108 RESID 21 (A): C 180.474 180.474 179.835 0.639 RESID 21 (A): CA 55.353 55.353 55.059 0.294 RESID 21 (A): CB 17.498 17.498 17.943 -0.445 RESID 21 (A): H 8.009 8.009 8.005 0.004 RESID 22 (F): N 119.669 119.669 116.637 3.032 RESID 22 (F): HA 4.181 4.181 4.174 0.007 RESID 22 (F): C 177.821 177.821 177.978 -0.157 RESID 22 (F): CA 60.999 60.999 60.454 0.545 RESID 22 (F): CB 39.069 39.069 38.248 0.821 RESID 22 (F): H 8.808 8.808 7.172 1.636 RESID 23 (S): N 113.323 113.323 115.448 -2.125 RESID 23 (S): HA 4.099 4.099 3.957 0.142 RESID 23 (S): C 177.249 177.249 176.324 0.925 RESID 23 (S): CA 61.472 61.472 61.276 0.196 RESID 23 (S): CB 62.959 62.959 63.088 -0.129 RESID 23 (S): H 8.215 8.215 8.598 -0.383 RESID 24 (A): N 125.729 125.729 121.658 4.071 RESID 24 (A): HA 4.140 4.140 3.849 0.291 RESID 24 (A): C 180.096 180.096 179.796 0.300 RESID 24 (A): CA 55.575 55.575 54.370 1.205 RESID 24 (A): CB 17.472 17.472 18.234 -0.762 RESID 24 (A): H 8.438 8.438 7.978 0.460 RESID 25 (G): N 106.125 106.125 107.462 -1.337 RESID 25 (G): C 175.925 175.925 176.046 -0.121 RESID 25 (G): CA 47.045 47.045 46.751 0.294 RESID 25 (G): H 8.045 8.045 7.494 0.551 RESID 26 (V): N 120.744 120.744 121.328 -0.584 RESID 26 (V): HA 3.623 3.623 3.565 0.058 RESID 26 (V): C 177.956 177.956 177.573 0.383 RESID 26 (V): CA 66.325 66.325 66.470 -0.145 RESID 26 (V): CB 31.580 31.580 31.306 0.274 RESID 26 (V): H 8.101 8.101 7.402 0.699 RESID 27 (H): N 115.112 115.112 118.106 -2.994 RESID 27 (H): HA 4.192 4.192 4.278 -0.086 RESID 27 (H): C 176.407 176.407 177.679 -1.272 RESID 27 (H): CA 59.524 59.524 58.526 0.998 RESID 27 (H): CB 27.572 27.572 29.458 -1.886 RESID 27 (H): H 8.001 8.001 7.298 0.703 RESID 28 (R): N 119.052 119.052 120.184 -1.132 RESID 28 (R): HA 4.120 4.120 4.265 -0.145 RESID 28 (R): C 178.348 178.348 179.100 -0.752 RESID 28 (R): CA 59.076 59.076 58.276 0.800 RESID 28 (R): CB 29.761 29.761 29.866 -0.105 RESID 28 (R): H 8.082 8.082 7.862 0.220 RESID 29 (L): N 120.210 120.210 118.656 1.554 RESID 29 (L): HA 4.132 4.132 4.185 -0.053 RESID 29 (L): C 179.126 179.126 178.806 0.320 RESID 29 (L): CA 57.425 57.425 57.813 -0.388 RESID 29 (L): CB 42.057 42.057 41.749 0.308 RESID 29 (L): H 8.056 8.056 7.645 0.411 RESID 30 (A): N 120.612 120.612 121.247 -0.635 RESID 30 (A): HA 4.171 4.171 4.192 -0.021 RESID 30 (A): C 178.288 178.288 178.669 -0.381 RESID 30 (A): CA 53.831 53.831 54.581 -0.750 RESID 30 (A): CB 17.870 17.870 18.340 -0.470 RESID 30 (A): H 8.231 8.231 8.096 0.135 RESID 31 (N): N 114.606 114.606 116.523 -1.917 RESID 31 (N): HA 4.756 4.756 4.739 0.017 RESID 31 (N): C 176.027 176.027 175.834 0.193 RESID 31 (N): CA 53.459 53.459 54.209 -0.750 RESID 31 (N): CB 38.974 38.974 39.352 -0.378 RESID 31 (N): H 7.807 7.807 7.713 0.094 RESID 32 (G): N 106.961 106.961 106.551 0.410 RESID 32 (G): C 174.785 174.785 173.181 1.604 RESID 32 (G): CA 45.963 45.963 45.156 0.807 RESID 32 (G): H 8.037 8.037 7.351 0.686 RESID 33 (G): N 107.132 107.132 111.900 -4.768 RESID 33 (G): C 173.780 173.780 172.902 0.878 RESID 33 (G): CA 45.494 45.494 45.882 -0.388 RESID 33 (G): H 8.169 8.169 7.526 0.643 RESID 34 (N): N 116.979 116.979 119.041 -2.062 RESID 34 (N): HA 4.713 4.713 3.985 0.728 RESID 34 (N): C 175.053 175.053 176.439 -1.386 RESID 34 (N): CA 53.002 53.002 52.866 0.136 RESID 34 (N): CB 38.808 38.808 39.544 -0.736 RESID 34 (N): H 7.772 7.772 8.386 -0.614 RESID 35 (G): N 106.851 106.851 108.731 -1.880 RESID 35 (G): C 173.217 173.217 173.964 -0.747 RESID 35 (G): CA 45.105 45.105 46.460 -1.355 RESID 35 (G): H 7.887 7.887 8.042 -0.155 RESID 36 (F): N 118.642 118.642 122.357 -3.715 RESID 36 (F): HA 4.556 4.556 4.860 -0.304 RESID 36 (F): C 174.885 174.885 174.246 0.639 RESID 36 (F): CA 57.973 57.973 57.033 0.940 RESID 36 (F): CB 39.520 39.520 41.070 -1.550 RESID 36 (F): H 7.565 7.565 7.731 -0.166 N HA C CA CB H RESID 3 (Y): 1.086 0.398 1.117 -0.031 1.104 -1.331 RESID 4 (G): -1.151 ----- 0.389 0.613 ----- -1.113 RESID 5 (N): -6.222 -0.117 0.787 1.084 -0.135 -0.272 RESID 6 (G): -4.850 ----- 0.730 1.446 ----- 0.255 RESID 7 (V): -3.650 0.112 0.336 1.276 0.455 -0.609 RESID 8 (H): 0.364 0.045 0.207 0.880 -1.723 0.520 RESID 9 (S): -1.699 0.034 -0.538 0.676 0.153 -0.238 RESID 10 (T): -3.088 0.502 -0.448 -1.356 0.867 -0.608 RESID 11 (K): 1.594 0.222 -1.233 -1.327 0.409 -0.021 RESID 12 (S): 0.602 0.003 0.209 -0.135 -0.638 0.338 RESID 13 (G): 0.831 ----- 1.602 1.528 ----- 0.627 RESID 14 (S): -4.963 0.590 -0.328 -0.997 0.425 -0.087 RESID 15 (S): 0.419 -0.038 -0.701 -1.044 0.686 -0.725 RESID 16 (V): 0.886 0.213 -0.685 -0.700 0.955 -0.176 RESID 17 (N): -0.508 0.372 -0.334 -1.927 0.199 0.419 RESID 18 (W): 0.934 0.372 -1.059 1.444 0.365 1.145 RESID 19 (G): -0.190 ----- 0.835 0.258 ----- 0.446 RESID 20 (E): -0.786 0.195 -1.195 -0.529 -1.415 0.239 RESID 21 (A): 0.145 0.108 0.639 0.294 -0.445 0.004 RESID 22 (F): 3.032 0.007 -0.157 0.545 0.821 1.636 RESID 23 (S): -2.125 0.142 0.925 0.196 -0.129 -0.383 RESID 24 (A): 4.071 0.291 0.300 1.205 -0.762 0.460 RESID 25 (G): -1.337 ----- -0.121 0.294 ----- 0.551 RESID 26 (V): -0.584 0.058 0.383 -0.145 0.274 0.699 RESID 27 (H): -2.994 -0.086 -1.272 0.998 -1.886 0.703 RESID 28 (R): -1.132 -0.145 -0.752 0.800 -0.105 0.220 RESID 29 (L): 1.554 -0.053 0.320 -0.388 0.308 0.411 RESID 30 (A): -0.635 -0.021 -0.381 -0.750 -0.470 0.135 RESID 31 (N): -1.917 0.017 0.193 -0.750 -0.378 0.094 RESID 32 (G): 0.410 ----- 1.604 0.807 ----- 0.686 RESID 33 (G): -4.768 ----- 0.878 -0.388 ----- 0.643 RESID 34 (N): -2.062 0.728 -1.386 0.136 -0.736 -0.614 RESID 35 (G): -1.880 ----- -0.747 -1.355 ----- -0.155 RESID 36 (F): -3.715 -0.304 0.639 0.940 -1.550 -0.166 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 35 Average Difference: 0.986 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 43 Average Difference: -0.076 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 35 Average Difference: -0.037 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 0.925 ppm Count: 35 Average Difference: -0.119 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 27 Average Difference: 0.149 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 35 Average Difference: -0.125 +/- 0.613 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 117.742 3.793 RESID 2 (Y): HA 4.601 4.601 4.831 -0.230 RESID 2 (Y): C 174.757 174.757 174.161 0.596 RESID 2 (Y): CA 58.152 58.152 57.541 0.612 RESID 2 (Y): CB 38.953 38.953 39.148 -0.195 RESID 2 (Y): H 8.168 8.168 7.155 1.013 RESID 3 (Y): N 122.158 122.158 120.801 1.357 RESID 3 (Y): HA 4.510 4.510 2.668 1.842 RESID 3 (Y): C 175.668 175.668 173.835 1.833 RESID 3 (Y): CA 58.044 58.044 57.764 0.280 RESID 3 (Y): CB 38.872 38.872 38.029 0.844 RESID 3 (Y): H 7.725 7.725 8.597 -0.872 RESID 4 (G): N 106.651 106.651 106.994 -0.343 RESID 4 (G): C 173.486 173.486 173.587 -0.101 RESID 4 (G): CA 45.507 45.507 44.895 0.612 RESID 4 (G): H 6.904 6.904 7.181 -0.277 RESID 5 (N): N 116.578 116.578 122.683 -6.105 RESID 5 (N): HA 4.735 4.735 4.869 -0.134 RESID 5 (N): C 175.955 175.955 175.277 0.678 RESID 5 (N): CA 53.578 53.578 52.747 0.831 RESID 5 (N): CB 38.360 38.360 38.212 0.148 RESID 5 (N): H 7.979 7.979 8.346 -0.367 RESID 6 (G): N 107.525 107.525 111.176 -3.651 RESID 6 (G): C 174.941 174.941 175.297 -0.356 RESID 6 (G): CA 45.910 45.910 44.971 0.939 RESID 6 (G): H 8.215 8.215 8.557 -0.342 RESID 7 (V): N 120.385 120.385 125.488 -5.103 RESID 7 (V): HA 3.903 3.903 3.785 0.118 RESID 7 (V): C 176.642 176.642 176.846 -0.204 RESID 7 (V): CA 64.618 64.618 64.792 -0.174 RESID 7 (V): CB 31.977 31.977 31.854 0.123 RESID 7 (V): H 7.798 7.798 8.402 -0.604 RESID 8 (H): N 118.140 118.140 118.097 0.043 RESID 8 (H): HA 4.664 4.664 4.571 0.093 RESID 8 (H): C 175.134 175.134 175.216 -0.082 RESID 8 (H): CA 56.636 56.636 57.803 -1.167 RESID 8 (H): CB 28.514 28.514 30.345 -1.831 RESID 8 (H): H 8.194 8.194 8.202 -0.008 RESID 9 (S): N 114.728 114.728 110.583 4.145 RESID 9 (S): HA 4.498 4.498 4.553 -0.055 RESID 9 (S): C 175.246 175.246 174.369 0.877 RESID 9 (S): CA 59.526 59.526 58.264 1.262 RESID 9 (S): CB 63.756 63.756 63.603 0.153 RESID 9 (S): H 8.240 8.240 7.968 0.272 RESID 10 (T): N 114.697 114.697 121.331 -6.634 RESID 10 (T): HA 4.329 4.329 3.923 0.406 RESID 10 (T): C 175.749 175.749 175.950 -0.201 RESID 10 (T): CA 63.491 63.491 64.178 -0.687 RESID 10 (T): CB 69.651 69.651 68.791 0.860 RESID 10 (T): H 8.063 8.063 8.708 -0.645 RESID 11 (K): N 121.372 121.372 119.734 1.638 RESID 11 (K): HA 4.276 4.276 4.017 0.259 RESID 11 (K): C 177.515 177.515 178.500 -0.985 RESID 11 (K): CA 57.803 57.803 58.261 -0.458 RESID 11 (K): CB 32.240 32.240 32.114 0.126 RESID 11 (K): H 8.190 8.190 7.780 0.410 RESID 12 (S): N 114.402 114.402 112.706 1.696 RESID 12 (S): HA 4.345 4.345 4.288 0.057 RESID 12 (S): C 175.615 175.615 175.102 0.513 RESID 12 (S): CA 59.910 59.910 59.525 0.385 RESID 12 (S): CB 63.393 63.393 64.366 -0.973 RESID 12 (S): H 8.031 8.031 7.647 0.384 RESID 13 (G): N 109.228 109.228 110.337 -1.109 RESID 13 (G): C 174.852 174.852 173.717 1.135 RESID 13 (G): CA 46.158 46.158 45.061 1.097 RESID 13 (G): H 8.208 8.208 7.225 0.983 RESID 14 (S): N 114.471 114.471 120.546 -6.075 RESID 14 (S): HA 4.453 4.453 3.707 0.746 RESID 14 (S): C 175.138 175.138 175.928 -0.790 RESID 14 (S): CA 59.818 59.818 61.375 -1.557 RESID 14 (S): CB 63.627 63.627 63.258 0.369 RESID 14 (S): H 8.026 8.026 8.155 -0.129 RESID 15 (S): N 116.552 116.552 116.994 -0.442 RESID 15 (S): HA 4.399 4.399 4.368 0.031 RESID 15 (S): C 175.227 175.227 175.690 -0.463 RESID 15 (S): CA 60.140 60.140 61.840 -1.700 RESID 15 (S): CB 63.421 63.421 62.901 0.520 RESID 15 (S): H 7.929 7.929 8.525 -0.596 RESID 16 (V): N 121.139 121.139 119.923 1.216 RESID 16 (V): HA 3.974 3.974 3.783 0.191 RESID 16 (V): C 176.534 176.534 177.201 -0.667 RESID 16 (V): CA 64.399 64.399 64.625 -0.226 RESID 16 (V): CB 32.340 32.340 31.036 1.304 RESID 16 (V): H 7.714 7.714 7.949 -0.235 RESID 17 (N): N 118.859 118.859 119.754 -0.895 RESID 17 (N): HA 4.671 4.671 4.324 0.347 RESID 17 (N): C 176.441 176.441 177.253 -0.812 RESID 17 (N): CA 54.677 54.677 55.821 -1.143 RESID 17 (N): CB 38.391 38.391 37.615 0.776 RESID 17 (N): H 7.911 7.911 7.602 0.309 RESID 18 (W): N 120.726 120.726 120.149 0.577 RESID 18 (W): HA 4.433 4.433 4.086 0.347 RESID 18 (W): C 177.560 177.560 178.501 -0.941 RESID 18 (W): CA 60.377 60.377 59.351 1.026 RESID 18 (W): CB 29.033 29.033 29.199 -0.166 RESID 18 (W): H 8.039 8.039 7.003 1.036 RESID 19 (G): N 105.364 105.364 105.302 0.062 RESID 19 (G): C 176.892 176.892 176.310 0.582 RESID 19 (G): CA 47.179 47.179 47.157 0.021 RESID 19 (G): H 8.296 8.296 8.110 0.186 RESID 20 (E): N 121.584 121.584 121.001 0.583 RESID 20 (E): HA 4.114 4.114 4.288 -0.174 RESID 20 (E): C 177.675 177.675 178.571 -0.896 RESID 20 (E): CA 58.951 58.951 58.285 0.666 RESID 20 (E): CB 27.959 27.959 29.668 -1.708 RESID 20 (E): H 8.197 8.197 7.535 0.662 RESID 21 (A): N 122.398 122.398 123.129 -0.731 RESID 21 (A): HA 4.083 4.083 4.182 -0.099 RESID 21 (A): C 180.474 180.474 180.286 0.188 RESID 21 (A): CA 55.353 55.353 55.015 0.338 RESID 21 (A): CB 17.498 17.498 18.317 -0.819 RESID 21 (A): H 8.009 8.009 8.212 -0.203 RESID 22 (F): N 119.669 119.669 117.129 2.540 RESID 22 (F): HA 4.181 4.181 4.266 -0.085 RESID 22 (F): C 177.821 177.821 177.918 -0.097 RESID 22 (F): CA 60.999 60.999 59.876 1.123 RESID 22 (F): CB 39.069 39.069 37.881 1.188 RESID 22 (F): H 8.808 8.808 8.262 0.546 RESID 23 (S): N 113.323 113.323 115.154 -1.831 RESID 23 (S): HA 4.099 4.099 4.279 -0.180 RESID 23 (S): C 177.249 177.249 176.517 0.732 RESID 23 (S): CA 61.472 61.472 61.558 -0.086 RESID 23 (S): CB 62.959 62.959 63.023 -0.064 RESID 23 (S): H 8.215 8.215 8.091 0.124 RESID 24 (A): N 125.729 125.729 123.438 2.291 RESID 24 (A): HA 4.140 4.140 4.238 -0.098 RESID 24 (A): C 180.096 180.096 179.656 0.440 RESID 24 (A): CA 55.575 55.575 54.924 0.651 RESID 24 (A): CB 17.472 17.472 18.307 -0.835 RESID 24 (A): H 8.438 8.438 7.941 0.497 RESID 25 (G): N 106.125 106.125 106.867 -0.742 RESID 25 (G): C 175.925 175.925 176.309 -0.384 RESID 25 (G): CA 47.045 47.045 47.270 -0.225 RESID 25 (G): H 8.045 8.045 7.818 0.227 RESID 26 (V): N 120.744 120.744 121.588 -0.844 RESID 26 (V): HA 3.623 3.623 3.646 -0.023 RESID 26 (V): C 177.956 177.956 177.655 0.301 RESID 26 (V): CA 66.325 66.325 67.104 -0.779 RESID 26 (V): CB 31.580 31.580 31.584 -0.004 RESID 26 (V): H 8.101 8.101 7.652 0.449 RESID 27 (H): N 115.112 115.112 119.287 -4.175 RESID 27 (H): HA 4.192 4.192 4.339 -0.147 RESID 27 (H): C 176.407 176.407 177.794 -1.387 RESID 27 (H): CA 59.524 59.524 60.052 -0.528 RESID 27 (H): CB 27.572 27.572 30.020 -2.448 RESID 27 (H): H 8.001 8.001 7.754 0.247 RESID 28 (R): N 119.052 119.052 118.634 0.418 RESID 28 (R): HA 4.120 4.120 4.167 -0.047 RESID 28 (R): C 178.348 178.348 179.017 -0.669 RESID 28 (R): CA 59.076 59.076 58.178 0.898 RESID 28 (R): CB 29.761 29.761 29.661 0.100 RESID 28 (R): H 8.082 8.082 7.815 0.267 RESID 29 (L): N 120.210 120.210 118.909 1.301 RESID 29 (L): HA 4.132 4.132 4.190 -0.058 RESID 29 (L): C 179.126 179.126 178.431 0.695 RESID 29 (L): CA 57.425 57.425 57.318 0.107 RESID 29 (L): CB 42.057 42.057 41.904 0.153 RESID 29 (L): H 8.056 8.056 7.925 0.131 RESID 30 (A): N 120.612 120.612 120.008 0.604 RESID 30 (A): HA 4.171 4.171 4.013 0.158 RESID 30 (A): C 178.288 178.288 178.466 -0.178 RESID 30 (A): CA 53.831 53.831 54.170 -0.340 RESID 30 (A): CB 17.870 17.870 18.229 -0.359 RESID 30 (A): H 8.231 8.231 7.543 0.688 RESID 31 (N): N 114.606 114.606 116.332 -1.726 RESID 31 (N): HA 4.756 4.756 4.550 0.206 RESID 31 (N): C 176.027 176.027 175.429 0.598 RESID 31 (N): CA 53.459 53.459 54.244 -0.785 RESID 31 (N): CB 38.974 38.974 39.543 -0.569 RESID 31 (N): H 7.807 7.807 7.581 0.226 RESID 32 (G): N 106.961 106.961 107.527 -0.566 RESID 32 (G): C 174.785 174.785 173.724 1.061 RESID 32 (G): CA 45.963 45.963 44.615 1.348 RESID 32 (G): H 8.037 8.037 7.229 0.808 RESID 33 (G): N 107.132 107.132 112.629 -5.497 RESID 33 (G): C 173.780 173.780 172.622 1.158 RESID 33 (G): CA 45.494 45.494 45.136 0.358 RESID 33 (G): H 8.169 8.169 8.327 -0.158 RESID 34 (N): N 116.979 116.979 120.004 -3.025 RESID 34 (N): HA 4.713 4.713 4.812 -0.099 RESID 34 (N): C 175.053 175.053 174.070 0.983 RESID 34 (N): CA 53.002 53.002 52.194 0.808 RESID 34 (N): CB 38.808 38.808 40.180 -1.372 RESID 34 (N): H 7.772 7.772 8.298 -0.526 RESID 35 (G): N 106.851 106.851 109.887 -3.036 RESID 35 (G): C 173.217 173.217 174.212 -0.995 RESID 35 (G): CA 45.105 45.105 45.388 -0.283 RESID 35 (G): H 7.887 7.887 8.531 -0.644 RESID 36 (F): N 118.642 118.642 119.641 -0.999 RESID 36 (F): HA 4.556 4.556 4.872 -0.316 RESID 36 (F): C 174.885 174.885 174.418 0.467 RESID 36 (F): CA 57.973 57.973 56.690 1.283 RESID 36 (F): CB 39.520 39.520 39.783 -0.263 RESID 36 (F): H 7.565 7.565 8.292 -0.727 N HA C CA CB H RESID 3 (Y): 1.357 1.842 1.833 0.280 0.844 -0.872 RESID 4 (G): -0.343 ----- -0.101 0.612 ----- -0.277 RESID 5 (N): -6.105 -0.134 0.678 0.831 0.148 -0.367 RESID 6 (G): -3.651 ----- -0.356 0.939 ----- -0.342 RESID 7 (V): -5.103 0.118 -0.204 -0.174 0.123 -0.604 RESID 8 (H): 0.043 0.093 -0.082 -1.167 -1.831 -0.008 RESID 9 (S): 4.145 -0.055 0.877 1.262 0.153 0.272 RESID 10 (T): -6.634 0.406 -0.201 -0.687 0.860 -0.645 RESID 11 (K): 1.638 0.259 -0.985 -0.458 0.126 0.410 RESID 12 (S): 1.696 0.057 0.513 0.385 -0.973 0.384 RESID 13 (G): -1.109 ----- 1.135 1.097 ----- 0.983 RESID 14 (S): -6.075 0.746 -0.790 -1.557 0.369 -0.129 RESID 15 (S): -0.442 0.031 -0.463 -1.700 0.520 -0.596 RESID 16 (V): 1.216 0.191 -0.667 -0.226 1.304 -0.235 RESID 17 (N): -0.895 0.347 -0.812 -1.143 0.776 0.309 RESID 18 (W): 0.577 0.347 -0.941 1.026 -0.166 1.036 RESID 19 (G): 0.062 ----- 0.582 0.021 ----- 0.186 RESID 20 (E): 0.583 -0.174 -0.896 0.666 -1.708 0.662 RESID 21 (A): -0.731 -0.099 0.188 0.338 -0.819 -0.203 RESID 22 (F): 2.540 -0.085 -0.097 1.123 1.188 0.546 RESID 23 (S): -1.831 -0.180 0.732 -0.086 -0.064 0.124 RESID 24 (A): 2.291 -0.098 0.440 0.651 -0.835 0.497 RESID 25 (G): -0.742 ----- -0.384 -0.225 ----- 0.227 RESID 26 (V): -0.844 -0.023 0.301 -0.779 -0.004 0.449 RESID 27 (H): -4.175 -0.147 -1.387 -0.528 -2.448 0.247 RESID 28 (R): 0.418 -0.047 -0.669 0.898 0.100 0.267 RESID 29 (L): 1.301 -0.058 0.695 0.107 0.153 0.131 RESID 30 (A): 0.604 0.158 -0.178 -0.340 -0.359 0.688 RESID 31 (N): -1.726 0.206 0.598 -0.785 -0.569 0.226 RESID 32 (G): -0.566 ----- 1.061 1.348 ----- 0.808 RESID 33 (G): -5.497 ----- 1.158 0.358 ----- -0.158 RESID 34 (N): -3.025 -0.099 0.983 0.808 -1.372 -0.526 RESID 35 (G): -3.036 ----- -0.995 -0.283 ----- -0.644 RESID 36 (F): -0.999 -0.316 0.467 1.283 -0.263 -0.727 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 35 Average Difference: 0.893 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 43 Average Difference: -0.085 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.766 ppm Count: 35 Average Difference: -0.075 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 35 Average Difference: -0.129 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 27 Average Difference: 0.183 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 35 Average Difference: -0.090 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 120.713 0.822 RESID 2 (Y): HA 4.601 4.601 4.904 -0.303 RESID 2 (Y): C 174.757 174.757 174.097 0.660 RESID 2 (Y): CA 58.152 58.152 58.048 0.104 RESID 2 (Y): CB 38.953 38.953 39.571 -0.618 RESID 2 (Y): H 8.168 8.168 7.552 0.616 RESID 3 (Y): N 122.158 122.158 120.975 1.183 RESID 3 (Y): HA 4.510 4.510 3.953 0.557 RESID 3 (Y): C 175.668 175.668 174.223 1.445 RESID 3 (Y): CA 58.044 58.044 58.418 -0.374 RESID 3 (Y): CB 38.872 38.872 38.385 0.487 RESID 3 (Y): H 7.725 7.725 8.878 -1.153 RESID 4 (G): N 106.651 106.651 107.227 -0.576 RESID 4 (G): C 173.486 173.486 173.584 -0.098 RESID 4 (G): CA 45.507 45.507 44.911 0.596 RESID 4 (G): H 6.904 6.904 7.918 -1.014 RESID 5 (N): N 116.578 116.578 122.007 -5.429 RESID 5 (N): HA 4.735 4.735 4.811 -0.076 RESID 5 (N): C 175.955 175.955 174.964 0.991 RESID 5 (N): CA 53.578 53.578 52.647 0.931 RESID 5 (N): CB 38.360 38.360 38.549 -0.189 RESID 5 (N): H 7.979 7.979 8.177 -0.198 RESID 6 (G): N 107.525 107.525 112.944 -5.419 RESID 6 (G): C 174.941 174.941 174.241 0.700 RESID 6 (G): CA 45.910 45.910 44.776 1.134 RESID 6 (G): H 8.215 8.215 7.962 0.253 RESID 7 (V): N 120.385 120.385 122.938 -2.553 RESID 7 (V): HA 3.903 3.903 3.920 -0.017 RESID 7 (V): C 176.642 176.642 176.504 0.138 RESID 7 (V): CA 64.618 64.618 62.237 2.381 RESID 7 (V): CB 31.977 31.977 31.372 0.605 RESID 7 (V): H 7.798 7.798 8.459 -0.661 RESID 8 (H): N 118.140 118.140 118.076 0.064 RESID 8 (H): HA 4.664 4.664 4.617 0.047 RESID 8 (H): C 175.134 175.134 174.923 0.211 RESID 8 (H): CA 56.636 56.636 55.383 1.252 RESID 8 (H): CB 28.514 28.514 30.353 -1.839 RESID 8 (H): H 8.194 8.194 8.036 0.158 RESID 9 (S): N 114.728 114.728 117.008 -2.280 RESID 9 (S): HA 4.498 4.498 4.433 0.066 RESID 9 (S): C 175.246 175.246 175.422 -0.176 RESID 9 (S): CA 59.526 59.526 58.688 0.838 RESID 9 (S): CB 63.756 63.756 63.804 -0.048 RESID 9 (S): H 8.240 8.240 8.564 -0.324 RESID 10 (T): N 114.697 114.697 116.888 -2.191 RESID 10 (T): HA 4.329 4.329 3.938 0.391 RESID 10 (T): C 175.749 175.749 176.088 -0.339 RESID 10 (T): CA 63.491 63.491 64.303 -0.812 RESID 10 (T): CB 69.651 69.651 68.698 0.953 RESID 10 (T): H 8.063 8.063 8.633 -0.570 RESID 11 (K): N 121.372 121.372 121.949 -0.577 RESID 11 (K): HA 4.276 4.276 4.066 0.210 RESID 11 (K): C 177.515 177.515 177.975 -0.460 RESID 11 (K): CA 57.803 57.803 58.743 -0.940 RESID 11 (K): CB 32.240 32.240 31.709 0.531 RESID 11 (K): H 8.190 8.190 8.243 -0.053 RESID 12 (S): N 114.402 114.402 113.616 0.786 RESID 12 (S): HA 4.345 4.345 4.255 0.090 RESID 12 (S): C 175.615 175.615 174.471 1.144 RESID 12 (S): CA 59.910 59.910 60.034 -0.124 RESID 12 (S): CB 63.393 63.393 63.838 -0.445 RESID 12 (S): H 8.031 8.031 7.742 0.289 RESID 13 (G): N 109.228 109.228 108.137 1.091 RESID 13 (G): C 174.852 174.852 173.619 1.233 RESID 13 (G): CA 46.158 46.158 44.925 1.233 RESID 13 (G): H 8.208 8.208 7.310 0.898 RESID 14 (S): N 114.471 114.471 119.761 -5.290 RESID 14 (S): HA 4.453 4.453 3.747 0.706 RESID 14 (S): C 175.138 175.138 175.700 -0.562 RESID 14 (S): CA 59.818 59.818 61.102 -1.284 RESID 14 (S): CB 63.627 63.627 62.909 0.718 RESID 14 (S): H 8.026 8.026 8.646 -0.620 RESID 15 (S): N 116.552 116.552 117.037 -0.485 RESID 15 (S): HA 4.399 4.399 4.385 0.014 RESID 15 (S): C 175.227 175.227 176.761 -1.534 RESID 15 (S): CA 60.140 60.140 61.212 -1.072 RESID 15 (S): CB 63.421 63.421 62.503 0.918 RESID 15 (S): H 7.929 7.929 8.529 -0.600 RESID 16 (V): N 121.139 121.139 121.272 -0.133 RESID 16 (V): HA 3.974 3.974 3.717 0.257 RESID 16 (V): C 176.534 176.534 177.614 -1.080 RESID 16 (V): CA 64.399 64.399 65.085 -0.686 RESID 16 (V): CB 32.340 32.340 31.374 0.966 RESID 16 (V): H 7.714 7.714 7.998 -0.284 RESID 17 (N): N 118.859 118.859 119.742 -0.883 RESID 17 (N): HA 4.671 4.671 4.214 0.457 RESID 17 (N): C 176.441 176.441 177.163 -0.722 RESID 17 (N): CA 54.677 54.677 56.663 -1.986 RESID 17 (N): CB 38.391 38.391 38.273 0.118 RESID 17 (N): H 7.911 7.911 7.566 0.345 RESID 18 (W): N 120.726 120.726 119.539 1.187 RESID 18 (W): HA 4.433 4.433 4.133 0.300 RESID 18 (W): C 177.560 177.560 178.677 -1.117 RESID 18 (W): CA 60.377 60.377 58.704 1.673 RESID 18 (W): CB 29.033 29.033 28.805 0.228 RESID 18 (W): H 8.039 8.039 7.159 0.880 RESID 19 (G): N 105.364 105.364 106.218 -0.854 RESID 19 (G): C 176.892 176.892 175.868 1.024 RESID 19 (G): CA 47.179 47.179 46.990 0.188 RESID 19 (G): H 8.296 8.296 8.257 0.039 RESID 20 (E): N 121.584 121.584 122.091 -0.507 RESID 20 (E): HA 4.114 4.114 3.931 0.183 RESID 20 (E): C 177.675 177.675 178.839 -1.164 RESID 20 (E): CA 58.951 58.951 59.265 -0.314 RESID 20 (E): CB 27.959 27.959 29.214 -1.255 RESID 20 (E): H 8.197 8.197 7.684 0.513 RESID 21 (A): N 122.398 122.398 122.213 0.185 RESID 21 (A): HA 4.083 4.083 4.031 0.052 RESID 21 (A): C 180.474 180.474 179.876 0.598 RESID 21 (A): CA 55.353 55.353 54.939 0.414 RESID 21 (A): CB 17.498 17.498 18.059 -0.561 RESID 21 (A): H 8.009 8.009 7.352 0.657 RESID 22 (F): N 119.669 119.669 116.836 2.833 RESID 22 (F): HA 4.181 4.181 4.310 -0.129 RESID 22 (F): C 177.821 177.821 178.034 -0.213 RESID 22 (F): CA 60.999 60.999 59.742 1.257 RESID 22 (F): CB 39.069 39.069 38.274 0.795 RESID 22 (F): H 8.808 8.808 7.278 1.530 RESID 23 (S): N 113.323 113.323 115.233 -1.910 RESID 23 (S): HA 4.099 4.099 4.138 -0.039 RESID 23 (S): C 177.249 177.249 176.364 0.885 RESID 23 (S): CA 61.472 61.472 61.714 -0.242 RESID 23 (S): CB 62.959 62.959 62.936 0.023 RESID 23 (S): H 8.215 8.215 8.872 -0.657 RESID 24 (A): N 125.729 125.729 122.694 3.035 RESID 24 (A): HA 4.140 4.140 4.018 0.122 RESID 24 (A): C 180.096 180.096 179.572 0.524 RESID 24 (A): CA 55.575 55.575 55.051 0.524 RESID 24 (A): CB 17.472 17.472 18.121 -0.649 RESID 24 (A): H 8.438 8.438 7.548 0.890 RESID 25 (G): N 106.125 106.125 106.503 -0.378 RESID 25 (G): C 175.925 175.925 176.261 -0.336 RESID 25 (G): CA 47.045 47.045 46.847 0.198 RESID 25 (G): H 8.045 8.045 7.787 0.258 RESID 26 (V): N 120.744 120.744 122.185 -1.441 RESID 26 (V): HA 3.623 3.623 3.561 0.062 RESID 26 (V): C 177.956 177.956 177.625 0.331 RESID 26 (V): CA 66.325 66.325 66.594 -0.269 RESID 26 (V): CB 31.580 31.580 31.212 0.368 RESID 26 (V): H 8.101 8.101 7.655 0.446 RESID 27 (H): N 115.112 115.112 118.666 -3.554 RESID 27 (H): HA 4.192 4.192 4.169 0.023 RESID 27 (H): C 176.407 176.407 177.646 -1.239 RESID 27 (H): CA 59.524 59.524 59.975 -0.451 RESID 27 (H): CB 27.572 27.572 30.215 -2.643 RESID 27 (H): H 8.001 8.001 7.879 0.122 RESID 28 (R): N 119.052 119.052 117.797 1.255 RESID 28 (R): HA 4.120 4.120 4.171 -0.051 RESID 28 (R): C 178.348 178.348 178.918 -0.570 RESID 28 (R): CA 59.076 59.076 58.069 1.007 RESID 28 (R): CB 29.761 29.761 29.999 -0.238 RESID 28 (R): H 8.082 8.082 7.598 0.484 RESID 29 (L): N 120.210 120.210 119.236 0.974 RESID 29 (L): HA 4.132 4.132 4.368 -0.236 RESID 29 (L): C 179.126 179.126 178.386 0.740 RESID 29 (L): CA 57.425 57.425 57.221 0.204 RESID 29 (L): CB 42.057 42.057 41.507 0.550 RESID 29 (L): H 8.056 8.056 8.472 -0.416 RESID 30 (A): N 120.612 120.612 120.766 -0.154 RESID 30 (A): HA 4.171 4.171 3.745 0.426 RESID 30 (A): C 178.288 178.288 178.993 -0.705 RESID 30 (A): CA 53.831 53.831 54.699 -0.868 RESID 30 (A): CB 17.870 17.870 18.019 -0.149 RESID 30 (A): H 8.231 8.231 7.445 0.786 RESID 31 (N): N 114.606 114.606 116.047 -1.441 RESID 31 (N): HA 4.756 4.756 4.718 0.038 RESID 31 (N): C 176.027 176.027 175.784 0.243 RESID 31 (N): CA 53.459 53.459 54.354 -0.895 RESID 31 (N): CB 38.974 38.974 39.978 -1.004 RESID 31 (N): H 7.807 7.807 7.707 0.100 RESID 32 (G): N 106.961 106.961 105.494 1.467 RESID 32 (G): C 174.785 174.785 173.646 1.139 RESID 32 (G): CA 45.963 45.963 45.003 0.960 RESID 32 (G): H 8.037 8.037 7.511 0.526 RESID 33 (G): N 107.132 107.132 112.462 -5.330 RESID 33 (G): C 173.780 173.780 173.907 -0.127 RESID 33 (G): CA 45.494 45.494 45.431 0.063 RESID 33 (G): H 8.169 8.169 8.086 0.083 RESID 34 (N): N 116.979 116.979 117.161 -0.182 RESID 34 (N): HA 4.713 4.713 4.008 0.705 RESID 34 (N): C 175.053 175.053 174.572 0.481 RESID 34 (N): CA 53.002 53.002 53.405 -0.403 RESID 34 (N): CB 38.808 38.808 37.008 1.800 RESID 34 (N): H 7.772 7.772 8.260 -0.488 RESID 35 (G): N 106.851 106.851 105.466 1.385 RESID 35 (G): C 173.217 173.217 173.566 -0.349 RESID 35 (G): CA 45.105 45.105 44.641 0.464 RESID 35 (G): H 7.887 7.887 7.344 0.543 RESID 36 (F): N 118.642 118.642 122.257 -3.615 RESID 36 (F): HA 4.556 4.556 4.739 -0.183 RESID 36 (F): C 174.885 174.885 176.082 -1.197 RESID 36 (F): CA 57.973 57.973 58.711 -0.738 RESID 36 (F): CB 39.520 39.520 40.008 -0.488 RESID 36 (F): H 7.565 7.565 7.728 -0.163 N HA C CA CB H RESID 3 (Y): 1.183 0.557 1.445 -0.374 0.487 -1.153 RESID 4 (G): -0.576 ----- -0.098 0.596 ----- -1.014 RESID 5 (N): -5.429 -0.076 0.991 0.931 -0.189 -0.198 RESID 6 (G): -5.419 ----- 0.700 1.134 ----- 0.253 RESID 7 (V): -2.553 -0.017 0.138 2.381 0.605 -0.661 RESID 8 (H): 0.064 0.047 0.211 1.252 -1.839 0.158 RESID 9 (S): -2.280 0.066 -0.176 0.838 -0.048 -0.324 RESID 10 (T): -2.191 0.391 -0.339 -0.812 0.953 -0.570 RESID 11 (K): -0.577 0.210 -0.460 -0.940 0.531 -0.053 RESID 12 (S): 0.786 0.090 1.144 -0.124 -0.445 0.289 RESID 13 (G): 1.091 ----- 1.233 1.233 ----- 0.898 RESID 14 (S): -5.290 0.706 -0.562 -1.284 0.718 -0.620 RESID 15 (S): -0.485 0.014 -1.534 -1.072 0.918 -0.600 RESID 16 (V): -0.133 0.257 -1.080 -0.686 0.966 -0.284 RESID 17 (N): -0.883 0.457 -0.722 -1.986 0.118 0.345 RESID 18 (W): 1.187 0.300 -1.117 1.673 0.228 0.880 RESID 19 (G): -0.854 ----- 1.024 0.188 ----- 0.039 RESID 20 (E): -0.507 0.183 -1.164 -0.314 -1.255 0.513 RESID 21 (A): 0.185 0.052 0.598 0.414 -0.561 0.657 RESID 22 (F): 2.833 -0.129 -0.213 1.257 0.795 1.530 RESID 23 (S): -1.910 -0.039 0.885 -0.242 0.023 -0.657 RESID 24 (A): 3.035 0.122 0.524 0.524 -0.649 0.890 RESID 25 (G): -0.378 ----- -0.336 0.198 ----- 0.258 RESID 26 (V): -1.441 0.062 0.331 -0.269 0.368 0.446 RESID 27 (H): -3.554 0.023 -1.239 -0.451 -2.643 0.122 RESID 28 (R): 1.255 -0.051 -0.570 1.007 -0.238 0.484 RESID 29 (L): 0.974 -0.236 0.740 0.204 0.550 -0.416 RESID 30 (A): -0.154 0.426 -0.705 -0.868 -0.149 0.786 RESID 31 (N): -1.441 0.038 0.243 -0.895 -1.004 0.100 RESID 32 (G): 1.467 ----- 1.139 0.960 ----- 0.526 RESID 33 (G): -5.330 ----- -0.127 0.063 ----- 0.083 RESID 34 (N): -0.182 0.705 0.481 -0.403 1.800 -0.488 RESID 35 (G): 1.385 ----- -0.349 0.464 ----- 0.543 RESID 36 (F): -3.615 -0.183 -1.197 -0.738 -0.488 -0.163 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 35 Average Difference: 0.826 +/- 2.258 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 43 Average Difference: -0.083 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 35 Average Difference: -0.014 +/- 0.823 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 35 Average Difference: -0.113 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 27 Average Difference: 0.040 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 35 Average Difference: -0.092 +/- 0.606 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 124.478 -2.943 RESID 2 (Y): HA 4.601 4.601 4.678 -0.077 RESID 2 (Y): C 174.757 174.757 173.780 0.977 RESID 2 (Y): CA 58.152 58.152 57.328 0.824 RESID 2 (Y): CB 38.953 38.953 40.309 -1.356 RESID 2 (Y): H 8.168 8.168 8.161 0.007 RESID 3 (Y): N 122.158 122.158 122.329 -0.171 RESID 3 (Y): HA 4.510 4.510 4.405 0.105 RESID 3 (Y): C 175.668 175.668 175.225 0.443 RESID 3 (Y): CA 58.044 58.044 59.316 -1.272 RESID 3 (Y): CB 38.872 38.872 38.424 0.448 RESID 3 (Y): H 7.725 7.725 9.471 -1.746 RESID 4 (G): N 106.651 106.651 106.735 -0.084 RESID 4 (G): C 173.486 173.486 174.099 -0.613 RESID 4 (G): CA 45.507 45.507 45.306 0.202 RESID 4 (G): H 6.904 6.904 8.424 -1.520 RESID 5 (N): N 116.578 116.578 117.313 -0.735 RESID 5 (N): HA 4.735 4.735 4.264 0.471 RESID 5 (N): C 175.955 175.955 175.664 0.291 RESID 5 (N): CA 53.578 53.578 53.906 -0.328 RESID 5 (N): CB 38.360 38.360 37.774 0.586 RESID 5 (N): H 7.979 7.979 7.947 0.032 RESID 6 (G): N 107.525 107.525 108.145 -0.620 RESID 6 (G): C 174.941 174.941 175.018 -0.077 RESID 6 (G): CA 45.910 45.910 45.174 0.736 RESID 6 (G): H 8.215 8.215 7.937 0.278 RESID 7 (V): N 120.385 120.385 115.699 4.686 RESID 7 (V): HA 3.903 3.903 3.991 -0.088 RESID 7 (V): C 176.642 176.642 175.737 0.905 RESID 7 (V): CA 64.618 64.618 63.278 1.340 RESID 7 (V): CB 31.977 31.977 31.841 0.136 RESID 7 (V): H 7.798 7.798 8.250 -0.452 RESID 8 (H): N 118.140 118.140 120.546 -2.406 RESID 8 (H): HA 4.664 4.664 4.637 0.027 RESID 8 (H): C 175.134 175.134 175.215 -0.081 RESID 8 (H): CA 56.636 56.636 56.043 0.593 RESID 8 (H): CB 28.514 28.514 29.319 -0.805 RESID 8 (H): H 8.194 8.194 7.897 0.297 RESID 9 (S): N 114.728 114.728 120.717 -5.989 RESID 9 (S): HA 4.498 4.498 4.559 -0.061 RESID 9 (S): C 175.246 175.246 175.772 -0.526 RESID 9 (S): CA 59.526 59.526 57.590 1.936 RESID 9 (S): CB 63.756 63.756 64.569 -0.813 RESID 9 (S): H 8.240 8.240 8.566 -0.326 RESID 10 (T): N 114.697 114.697 114.108 0.589 RESID 10 (T): HA 4.329 4.329 4.143 0.186 RESID 10 (T): C 175.749 175.749 176.035 -0.286 RESID 10 (T): CA 63.491 63.491 63.787 -0.296 RESID 10 (T): CB 69.651 69.651 68.608 1.043 RESID 10 (T): H 8.063 8.063 8.643 -0.580 RESID 11 (K): N 121.372 121.372 121.238 0.134 RESID 11 (K): HA 4.276 4.276 3.998 0.278 RESID 11 (K): C 177.515 177.515 178.685 -1.170 RESID 11 (K): CA 57.803 57.803 58.946 -1.143 RESID 11 (K): CB 32.240 32.240 32.238 0.002 RESID 11 (K): H 8.190 8.190 7.622 0.568 RESID 12 (S): N 114.402 114.402 113.231 1.171 RESID 12 (S): HA 4.345 4.345 4.268 0.077 RESID 12 (S): C 175.615 175.615 174.469 1.146 RESID 12 (S): CA 59.910 59.910 59.498 0.412 RESID 12 (S): CB 63.393 63.393 63.879 -0.486 RESID 12 (S): H 8.031 8.031 8.116 -0.085 RESID 13 (G): N 109.228 109.228 108.548 0.680 RESID 13 (G): C 174.852 174.852 174.042 0.810 RESID 13 (G): CA 46.158 46.158 44.630 1.528 RESID 13 (G): H 8.208 8.208 7.169 1.039 RESID 14 (S): N 114.471 114.471 121.521 -7.050 RESID 14 (S): HA 4.453 4.453 3.951 0.502 RESID 14 (S): C 175.138 175.138 175.987 -0.849 RESID 14 (S): CA 59.818 59.818 61.394 -1.576 RESID 14 (S): CB 63.627 63.627 63.349 0.278 RESID 14 (S): H 8.026 8.026 8.071 -0.045 RESID 15 (S): N 116.552 116.552 116.605 -0.053 RESID 15 (S): HA 4.399 4.399 4.311 0.088 RESID 15 (S): C 175.227 175.227 176.122 -0.895 RESID 15 (S): CA 60.140 60.140 60.894 -0.754 RESID 15 (S): CB 63.421 63.421 62.879 0.542 RESID 15 (S): H 7.929 7.929 8.618 -0.689 RESID 16 (V): N 121.139 121.139 120.499 0.640 RESID 16 (V): HA 3.974 3.974 3.609 0.365 RESID 16 (V): C 176.534 176.534 177.201 -0.667 RESID 16 (V): CA 64.399 64.399 65.900 -1.500 RESID 16 (V): CB 32.340 32.340 31.588 0.752 RESID 16 (V): H 7.714 7.714 7.877 -0.163 RESID 17 (N): N 118.859 118.859 118.856 0.003 RESID 17 (N): HA 4.671 4.671 4.109 0.562 RESID 17 (N): C 176.441 176.441 176.428 0.013 RESID 17 (N): CA 54.677 54.677 56.133 -1.456 RESID 17 (N): CB 38.391 38.391 38.383 0.008 RESID 17 (N): H 7.911 7.911 7.574 0.337 RESID 18 (W): N 120.726 120.726 119.799 0.927 RESID 18 (W): HA 4.433 4.433 3.806 0.627 RESID 18 (W): C 177.560 177.560 178.148 -0.588 RESID 18 (W): CA 60.377 60.377 58.606 1.771 RESID 18 (W): CB 29.033 29.033 28.875 0.158 RESID 18 (W): H 8.039 8.039 7.249 0.790 RESID 19 (G): N 105.364 105.364 106.176 -0.812 RESID 19 (G): C 176.892 176.892 175.641 1.251 RESID 19 (G): CA 47.179 47.179 47.010 0.169 RESID 19 (G): H 8.296 8.296 8.167 0.129 RESID 20 (E): N 121.584 121.584 121.983 -0.399 RESID 20 (E): HA 4.114 4.114 3.857 0.257 RESID 20 (E): C 177.675 177.675 178.569 -0.894 RESID 20 (E): CA 58.951 58.951 59.037 -0.086 RESID 20 (E): CB 27.959 27.959 29.509 -1.550 RESID 20 (E): H 8.197 8.197 7.448 0.749 RESID 21 (A): N 122.398 122.398 121.846 0.552 RESID 21 (A): HA 4.083 4.083 3.689 0.394 RESID 21 (A): C 180.474 180.474 180.121 0.353 RESID 21 (A): CA 55.353 55.353 54.598 0.755 RESID 21 (A): CB 17.498 17.498 17.476 0.022 RESID 21 (A): H 8.009 8.009 7.550 0.459 RESID 22 (F): N 119.669 119.669 116.691 2.978 RESID 22 (F): HA 4.181 4.181 4.393 -0.212 RESID 22 (F): C 177.821 177.821 177.928 -0.107 RESID 22 (F): CA 60.999 60.999 58.686 2.313 RESID 22 (F): CB 39.069 39.069 37.887 1.182 RESID 22 (F): H 8.808 8.808 8.006 0.802 RESID 23 (S): N 113.323 113.323 115.538 -2.215 RESID 23 (S): HA 4.099 4.099 4.193 -0.094 RESID 23 (S): C 177.249 177.249 176.034 1.215 RESID 23 (S): CA 61.472 61.472 61.765 -0.293 RESID 23 (S): CB 62.959 62.959 62.842 0.117 RESID 23 (S): H 8.215 8.215 8.447 -0.232 RESID 24 (A): N 125.729 125.729 122.271 3.458 RESID 24 (A): HA 4.140 4.140 4.077 0.063 RESID 24 (A): C 180.096 180.096 179.408 0.688 RESID 24 (A): CA 55.575 55.575 54.695 0.880 RESID 24 (A): CB 17.472 17.472 18.323 -0.851 RESID 24 (A): H 8.438 8.438 7.515 0.923 RESID 25 (G): N 106.125 106.125 106.784 -0.659 RESID 25 (G): C 175.925 175.925 175.985 -0.060 RESID 25 (G): CA 47.045 47.045 46.495 0.550 RESID 25 (G): H 8.045 8.045 7.670 0.375 RESID 26 (V): N 120.744 120.744 123.290 -2.546 RESID 26 (V): HA 3.623 3.623 3.546 0.077 RESID 26 (V): C 177.956 177.956 177.352 0.604 RESID 26 (V): CA 66.325 66.325 66.963 -0.638 RESID 26 (V): CB 31.580 31.580 31.606 -0.026 RESID 26 (V): H 8.101 8.101 7.721 0.380 RESID 27 (H): N 115.112 115.112 118.526 -3.414 RESID 27 (H): HA 4.192 4.192 4.234 -0.042 RESID 27 (H): C 176.407 176.407 177.666 -1.259 RESID 27 (H): CA 59.524 59.524 60.084 -0.561 RESID 27 (H): CB 27.572 27.572 30.047 -2.475 RESID 27 (H): H 8.001 8.001 7.799 0.202 RESID 28 (R): N 119.052 119.052 118.272 0.780 RESID 28 (R): HA 4.120 4.120 4.126 -0.006 RESID 28 (R): C 178.348 178.348 179.312 -0.964 RESID 28 (R): CA 59.076 59.076 58.399 0.677 RESID 28 (R): CB 29.761 29.761 29.973 -0.211 RESID 28 (R): H 8.082 8.082 7.712 0.370 RESID 29 (L): N 120.210 120.210 119.967 0.243 RESID 29 (L): HA 4.132 4.132 4.093 0.039 RESID 29 (L): C 179.126 179.126 178.415 0.711 RESID 29 (L): CA 57.425 57.425 57.419 0.007 RESID 29 (L): CB 42.057 42.057 41.346 0.711 RESID 29 (L): H 8.056 8.056 8.349 -0.293 RESID 30 (A): N 120.612 120.612 120.628 -0.016 RESID 30 (A): HA 4.171 4.171 4.082 0.089 RESID 30 (A): C 178.288 178.288 178.593 -0.305 RESID 30 (A): CA 53.831 53.831 54.696 -0.864 RESID 30 (A): CB 17.870 17.870 18.118 -0.248 RESID 30 (A): H 8.231 8.231 7.968 0.263 RESID 31 (N): N 114.606 114.606 115.904 -1.298 RESID 31 (N): HA 4.756 4.756 4.655 0.101 RESID 31 (N): C 176.027 176.027 175.230 0.797 RESID 31 (N): CA 53.459 53.459 53.545 -0.086 RESID 31 (N): CB 38.974 38.974 39.776 -0.802 RESID 31 (N): H 7.807 7.807 7.803 0.004 RESID 32 (G): N 106.961 106.961 106.270 0.691 RESID 32 (G): C 174.785 174.785 173.458 1.327 RESID 32 (G): CA 45.963 45.963 45.207 0.756 RESID 32 (G): H 8.037 8.037 7.476 0.561 RESID 33 (G): N 107.132 107.132 110.459 -3.327 RESID 33 (G): C 173.780 173.780 174.155 -0.375 RESID 33 (G): CA 45.494 45.494 45.528 -0.034 RESID 33 (G): H 8.169 8.169 8.007 0.162 RESID 34 (N): N 116.979 116.979 117.403 -0.424 RESID 34 (N): HA 4.713 4.713 4.503 0.210 RESID 34 (N): C 175.053 175.053 175.443 -0.390 RESID 34 (N): CA 53.002 53.002 54.131 -1.129 RESID 34 (N): CB 38.808 38.808 37.615 1.193 RESID 34 (N): H 7.772 7.772 8.466 -0.694 RESID 35 (G): N 106.851 106.851 107.163 -0.312 RESID 35 (G): C 173.217 173.217 175.179 -1.962 RESID 35 (G): CA 45.105 45.105 46.934 -1.829 RESID 35 (G): H 7.887 7.887 7.792 0.095 RESID 36 (F): N 118.642 118.642 118.709 -0.067 RESID 36 (F): HA 4.556 4.556 4.782 -0.226 RESID 36 (F): C 174.885 174.885 174.994 -0.109 RESID 36 (F): CA 57.973 57.973 57.867 0.106 RESID 36 (F): CB 39.520 39.520 39.223 0.297 RESID 36 (F): H 7.565 7.565 8.590 -1.025 N HA C CA CB H RESID 3 (Y): -0.171 0.105 0.443 -1.272 0.448 -1.746 RESID 4 (G): -0.084 ----- -0.613 0.202 ----- -1.520 RESID 5 (N): -0.735 0.471 0.291 -0.328 0.586 0.032 RESID 6 (G): -0.620 ----- -0.077 0.736 ----- 0.278 RESID 7 (V): 4.686 -0.088 0.905 1.340 0.136 -0.452 RESID 8 (H): -2.406 0.027 -0.081 0.593 -0.805 0.297 RESID 9 (S): -5.989 -0.061 -0.526 1.936 -0.813 -0.326 RESID 10 (T): 0.589 0.186 -0.286 -0.296 1.043 -0.580 RESID 11 (K): 0.134 0.278 -1.170 -1.143 0.002 0.568 RESID 12 (S): 1.171 0.077 1.146 0.412 -0.486 -0.085 RESID 13 (G): 0.680 ----- 0.810 1.528 ----- 1.039 RESID 14 (S): -7.050 0.502 -0.849 -1.576 0.278 -0.045 RESID 15 (S): -0.053 0.088 -0.895 -0.754 0.542 -0.689 RESID 16 (V): 0.640 0.365 -0.667 -1.500 0.752 -0.163 RESID 17 (N): 0.003 0.562 0.013 -1.456 0.008 0.337 RESID 18 (W): 0.927 0.627 -0.588 1.771 0.158 0.790 RESID 19 (G): -0.812 ----- 1.251 0.169 ----- 0.129 RESID 20 (E): -0.399 0.257 -0.894 -0.086 -1.550 0.749 RESID 21 (A): 0.552 0.394 0.353 0.755 0.022 0.459 RESID 22 (F): 2.978 -0.212 -0.107 2.313 1.182 0.802 RESID 23 (S): -2.215 -0.094 1.215 -0.293 0.117 -0.232 RESID 24 (A): 3.458 0.063 0.688 0.880 -0.851 0.923 RESID 25 (G): -0.659 ----- -0.060 0.550 ----- 0.375 RESID 26 (V): -2.546 0.077 0.604 -0.638 -0.026 0.380 RESID 27 (H): -3.414 -0.042 -1.259 -0.561 -2.475 0.202 RESID 28 (R): 0.780 -0.006 -0.964 0.677 -0.211 0.370 RESID 29 (L): 0.243 0.039 0.711 0.007 0.711 -0.293 RESID 30 (A): -0.016 0.089 -0.305 -0.864 -0.248 0.263 RESID 31 (N): -1.298 0.101 0.797 -0.086 -0.802 0.004 RESID 32 (G): 0.691 ----- 1.327 0.756 ----- 0.561 RESID 33 (G): -3.327 ----- -0.375 -0.034 ----- 0.162 RESID 34 (N): -0.424 0.210 -0.390 -1.129 1.193 -0.694 RESID 35 (G): -0.312 ----- -1.962 -1.829 ----- 0.095 RESID 36 (F): -0.067 -0.226 -0.109 0.106 0.297 -1.025 DATA CS_STAT_INFO N RMS: 2.305 ppm Count: 35 Average Difference: 0.515 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 43 Average Difference: -0.093 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 35 Average Difference: 0.018 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 35 Average Difference: -0.049 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 27 Average Difference: 0.080 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 35 Average Difference: -0.028 +/- 0.633 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 122.792 -1.257 RESID 2 (Y): HA 4.601 4.601 4.610 -0.009 RESID 2 (Y): C 174.757 174.757 175.589 -0.832 RESID 2 (Y): CA 58.152 58.152 56.926 1.226 RESID 2 (Y): CB 38.953 38.953 38.618 0.335 RESID 2 (Y): H 8.168 8.168 7.979 0.189 RESID 3 (Y): N 122.158 122.158 123.768 -1.610 RESID 3 (Y): HA 4.510 4.510 4.284 0.226 RESID 3 (Y): C 175.668 175.668 174.756 0.912 RESID 3 (Y): CA 58.044 58.044 58.840 -0.796 RESID 3 (Y): CB 38.872 38.872 36.598 2.274 RESID 3 (Y): H 7.725 7.725 9.101 -1.376 RESID 4 (G): N 106.651 106.651 107.766 -1.115 RESID 4 (G): C 173.486 173.486 172.897 0.589 RESID 4 (G): CA 45.507 45.507 44.667 0.840 RESID 4 (G): H 6.904 6.904 7.568 -0.664 RESID 5 (N): N 116.578 116.578 121.843 -5.265 RESID 5 (N): HA 4.735 4.735 4.349 0.386 RESID 5 (N): C 175.955 175.955 175.294 0.661 RESID 5 (N): CA 53.578 53.578 52.905 0.673 RESID 5 (N): CB 38.360 38.360 38.429 -0.069 RESID 5 (N): H 7.979 7.979 8.313 -0.334 RESID 6 (G): N 107.525 107.525 112.161 -4.636 RESID 6 (G): C 174.941 174.941 174.455 0.486 RESID 6 (G): CA 45.910 45.910 44.150 1.760 RESID 6 (G): H 8.215 8.215 8.061 0.154 RESID 7 (V): N 120.385 120.385 119.908 0.477 RESID 7 (V): HA 3.903 3.903 3.998 -0.095 RESID 7 (V): C 176.642 176.642 176.798 -0.156 RESID 7 (V): CA 64.618 64.618 64.207 0.411 RESID 7 (V): CB 31.977 31.977 32.254 -0.277 RESID 7 (V): H 7.798 7.798 8.721 -0.923 RESID 8 (H): N 118.140 118.140 116.228 1.912 RESID 8 (H): HA 4.664 4.664 4.468 0.196 RESID 8 (H): C 175.134 175.134 176.145 -1.011 RESID 8 (H): CA 56.636 56.636 58.573 -1.937 RESID 8 (H): CB 28.514 28.514 29.239 -0.725 RESID 8 (H): H 8.194 8.194 8.513 -0.319 RESID 9 (S): N 114.728 114.728 115.839 -1.111 RESID 9 (S): HA 4.498 4.498 4.151 0.347 RESID 9 (S): C 175.246 175.246 175.822 -0.576 RESID 9 (S): CA 59.526 59.526 60.861 -1.335 RESID 9 (S): CB 63.756 63.756 62.327 1.429 RESID 9 (S): H 8.240 8.240 7.679 0.561 RESID 10 (T): N 114.697 114.697 112.237 2.460 RESID 10 (T): HA 4.329 4.329 4.083 0.246 RESID 10 (T): C 175.749 175.749 175.797 -0.048 RESID 10 (T): CA 63.491 63.491 64.462 -0.971 RESID 10 (T): CB 69.651 69.651 69.074 0.577 RESID 10 (T): H 8.063 8.063 7.602 0.461 RESID 11 (K): N 121.372 121.372 121.945 -0.573 RESID 11 (K): HA 4.276 4.276 3.994 0.282 RESID 11 (K): C 177.515 177.515 178.176 -0.661 RESID 11 (K): CA 57.803 57.803 59.054 -1.251 RESID 11 (K): CB 32.240 32.240 32.326 -0.086 RESID 11 (K): H 8.190 8.190 7.271 0.919 RESID 12 (S): N 114.402 114.402 113.819 0.583 RESID 12 (S): HA 4.345 4.345 4.338 0.007 RESID 12 (S): C 175.615 175.615 175.459 0.156 RESID 12 (S): CA 59.910 59.910 59.933 -0.023 RESID 12 (S): CB 63.393 63.393 63.636 -0.243 RESID 12 (S): H 8.031 8.031 8.192 -0.161 RESID 13 (G): N 109.228 109.228 109.191 0.037 RESID 13 (G): C 174.852 174.852 173.106 1.746 RESID 13 (G): CA 46.158 46.158 44.595 1.563 RESID 13 (G): H 8.208 8.208 7.473 0.735 RESID 14 (S): N 114.471 114.471 119.716 -5.245 RESID 14 (S): HA 4.453 4.453 3.869 0.584 RESID 14 (S): C 175.138 175.138 175.520 -0.382 RESID 14 (S): CA 59.818 59.818 60.366 -0.548 RESID 14 (S): CB 63.627 63.627 63.351 0.276 RESID 14 (S): H 8.026 8.026 8.594 -0.568 RESID 15 (S): N 116.552 116.552 117.633 -1.081 RESID 15 (S): HA 4.399 4.399 4.468 -0.069 RESID 15 (S): C 175.227 175.227 175.702 -0.475 RESID 15 (S): CA 60.140 60.140 60.664 -0.524 RESID 15 (S): CB 63.421 63.421 62.989 0.433 RESID 15 (S): H 7.929 7.929 8.433 -0.504 RESID 16 (V): N 121.139 121.139 120.700 0.439 RESID 16 (V): HA 3.974 3.974 3.641 0.333 RESID 16 (V): C 176.534 176.534 177.133 -0.599 RESID 16 (V): CA 64.399 64.399 65.466 -1.067 RESID 16 (V): CB 32.340 32.340 31.274 1.066 RESID 16 (V): H 7.714 7.714 7.945 -0.231 RESID 17 (N): N 118.859 118.859 118.680 0.179 RESID 17 (N): HA 4.671 4.671 4.305 0.366 RESID 17 (N): C 176.441 176.441 176.870 -0.429 RESID 17 (N): CA 54.677 54.677 55.732 -1.055 RESID 17 (N): CB 38.391 38.391 37.985 0.406 RESID 17 (N): H 7.911 7.911 7.145 0.766 RESID 18 (W): N 120.726 120.726 120.138 0.588 RESID 18 (W): HA 4.433 4.433 4.110 0.323 RESID 18 (W): C 177.560 177.560 178.381 -0.821 RESID 18 (W): CA 60.377 60.377 58.551 1.825 RESID 18 (W): CB 29.033 29.033 28.890 0.144 RESID 18 (W): H 8.039 8.039 6.852 1.187 RESID 19 (G): N 105.364 105.364 105.747 -0.383 RESID 19 (G): C 176.892 176.892 176.145 0.747 RESID 19 (G): CA 47.179 47.179 47.022 0.157 RESID 19 (G): H 8.296 8.296 8.112 0.184 RESID 20 (E): N 121.584 121.584 121.351 0.233 RESID 20 (E): HA 4.114 4.114 3.970 0.144 RESID 20 (E): C 177.675 177.675 178.473 -0.798 RESID 20 (E): CA 58.951 58.951 58.422 0.529 RESID 20 (E): CB 27.959 27.959 29.475 -1.516 RESID 20 (E): H 8.197 8.197 7.550 0.647 RESID 21 (A): N 122.398 122.398 122.728 -0.330 RESID 21 (A): HA 4.083 4.083 3.767 0.316 RESID 21 (A): C 180.474 180.474 179.881 0.593 RESID 21 (A): CA 55.353 55.353 54.478 0.875 RESID 21 (A): CB 17.498 17.498 17.337 0.161 RESID 21 (A): H 8.009 8.009 7.378 0.631 RESID 22 (F): N 119.669 119.669 116.910 2.759 RESID 22 (F): HA 4.181 4.181 4.212 -0.031 RESID 22 (F): C 177.821 177.821 177.718 0.103 RESID 22 (F): CA 60.999 60.999 59.033 1.966 RESID 22 (F): CB 39.069 39.069 37.666 1.403 RESID 22 (F): H 8.808 8.808 7.698 1.110 RESID 23 (S): N 113.323 113.323 115.860 -2.537 RESID 23 (S): HA 4.099 4.099 3.968 0.131 RESID 23 (S): C 177.249 177.249 176.075 1.174 RESID 23 (S): CA 61.472 61.472 61.502 -0.029 RESID 23 (S): CB 62.959 62.959 62.788 0.171 RESID 23 (S): H 8.215 8.215 7.852 0.363 RESID 24 (A): N 125.729 125.729 122.513 3.216 RESID 24 (A): HA 4.140 4.140 4.091 0.049 RESID 24 (A): C 180.096 180.096 179.557 0.539 RESID 24 (A): CA 55.575 55.575 54.778 0.797 RESID 24 (A): CB 17.472 17.472 18.255 -0.783 RESID 24 (A): H 8.438 8.438 7.739 0.699 RESID 25 (G): N 106.125 106.125 107.014 -0.889 RESID 25 (G): C 175.925 175.925 176.191 -0.266 RESID 25 (G): CA 47.045 47.045 46.559 0.486 RESID 25 (G): H 8.045 8.045 7.593 0.452 RESID 26 (V): N 120.744 120.744 123.153 -2.409 RESID 26 (V): HA 3.623 3.623 3.563 0.060 RESID 26 (V): C 177.956 177.956 177.580 0.376 RESID 26 (V): CA 66.325 66.325 67.390 -1.065 RESID 26 (V): CB 31.580 31.580 31.377 0.203 RESID 26 (V): H 8.101 8.101 8.068 0.033 RESID 27 (H): N 115.112 115.112 118.677 -3.565 RESID 27 (H): HA 4.192 4.192 4.273 -0.081 RESID 27 (H): C 176.407 176.407 177.422 -1.015 RESID 27 (H): CA 59.524 59.524 59.346 0.178 RESID 27 (H): CB 27.572 27.572 30.242 -2.671 RESID 27 (H): H 8.001 8.001 8.449 -0.448 RESID 28 (R): N 119.052 119.052 118.871 0.181 RESID 28 (R): HA 4.120 4.120 4.054 0.066 RESID 28 (R): C 178.348 178.348 179.212 -0.864 RESID 28 (R): CA 59.076 59.076 58.133 0.943 RESID 28 (R): CB 29.761 29.761 29.927 -0.166 RESID 28 (R): H 8.082 8.082 7.525 0.557 RESID 29 (L): N 120.210 120.210 119.247 0.963 RESID 29 (L): HA 4.132 4.132 4.198 -0.066 RESID 29 (L): C 179.126 179.126 178.917 0.209 RESID 29 (L): CA 57.425 57.425 57.400 0.025 RESID 29 (L): CB 42.057 42.057 41.882 0.175 RESID 29 (L): H 8.056 8.056 8.278 -0.222 RESID 30 (A): N 120.612 120.612 121.179 -0.567 RESID 30 (A): HA 4.171 4.171 4.062 0.109 RESID 30 (A): C 178.288 178.288 178.425 -0.137 RESID 30 (A): CA 53.831 53.831 54.504 -0.673 RESID 30 (A): CB 17.870 17.870 18.505 -0.635 RESID 30 (A): H 8.231 8.231 7.654 0.577 RESID 31 (N): N 114.606 114.606 116.234 -1.628 RESID 31 (N): HA 4.756 4.756 4.675 0.081 RESID 31 (N): C 176.027 176.027 175.671 0.356 RESID 31 (N): CA 53.459 53.459 54.484 -1.025 RESID 31 (N): CB 38.974 38.974 39.482 -0.508 RESID 31 (N): H 7.807 7.807 7.743 0.064 RESID 32 (G): N 106.961 106.961 107.248 -0.287 RESID 32 (G): C 174.785 174.785 173.022 1.763 RESID 32 (G): CA 45.963 45.963 45.157 0.806 RESID 32 (G): H 8.037 8.037 7.602 0.435 RESID 33 (G): N 107.132 107.132 109.180 -2.048 RESID 33 (G): C 173.780 173.780 173.024 0.756 RESID 33 (G): CA 45.494 45.494 44.868 0.625 RESID 33 (G): H 8.169 8.169 7.703 0.466 RESID 34 (N): N 116.979 116.979 120.440 -3.461 RESID 34 (N): HA 4.713 4.713 4.815 -0.102 RESID 34 (N): C 175.053 175.053 175.642 -0.589 RESID 34 (N): CA 53.002 53.002 52.764 0.238 RESID 34 (N): CB 38.808 38.808 38.091 0.717 RESID 34 (N): H 7.772 7.772 8.683 -0.911 RESID 35 (G): N 106.851 106.851 109.750 -2.899 RESID 35 (G): C 173.217 173.217 174.115 -0.898 RESID 35 (G): CA 45.105 45.105 44.839 0.266 RESID 35 (G): H 7.887 7.887 7.951 -0.064 RESID 36 (F): N 118.642 118.642 121.611 -2.969 RESID 36 (F): HA 4.556 4.556 4.864 -0.308 RESID 36 (F): C 174.885 174.885 175.180 -0.295 RESID 36 (F): CA 57.973 57.973 56.871 1.102 RESID 36 (F): CB 39.520 39.520 40.674 -1.154 RESID 36 (F): H 7.565 7.565 7.934 -0.369 N HA C CA CB H RESID 3 (Y): -1.610 0.226 0.912 -0.796 2.274 -1.376 RESID 4 (G): -1.115 ----- 0.589 0.840 ----- -0.664 RESID 5 (N): -5.265 0.386 0.661 0.673 -0.069 -0.334 RESID 6 (G): -4.636 ----- 0.486 1.760 ----- 0.154 RESID 7 (V): 0.477 -0.095 -0.156 0.411 -0.277 -0.923 RESID 8 (H): 1.912 0.196 -1.011 -1.937 -0.725 -0.319 RESID 9 (S): -1.111 0.347 -0.576 -1.335 1.429 0.561 RESID 10 (T): 2.460 0.246 -0.048 -0.971 0.577 0.461 RESID 11 (K): -0.573 0.282 -0.661 -1.251 -0.086 0.919 RESID 12 (S): 0.583 0.007 0.156 -0.023 -0.243 -0.161 RESID 13 (G): 0.037 ----- 1.746 1.563 ----- 0.735 RESID 14 (S): -5.245 0.584 -0.382 -0.548 0.276 -0.568 RESID 15 (S): -1.081 -0.069 -0.475 -0.524 0.433 -0.504 RESID 16 (V): 0.439 0.333 -0.599 -1.067 1.066 -0.231 RESID 17 (N): 0.179 0.366 -0.429 -1.055 0.406 0.766 RESID 18 (W): 0.588 0.323 -0.821 1.825 0.144 1.187 RESID 19 (G): -0.383 ----- 0.747 0.157 ----- 0.184 RESID 20 (E): 0.233 0.144 -0.798 0.529 -1.516 0.647 RESID 21 (A): -0.330 0.316 0.593 0.875 0.161 0.631 RESID 22 (F): 2.759 -0.031 0.103 1.966 1.403 1.110 RESID 23 (S): -2.537 0.131 1.174 -0.029 0.171 0.363 RESID 24 (A): 3.216 0.049 0.539 0.797 -0.783 0.699 RESID 25 (G): -0.889 ----- -0.266 0.486 ----- 0.452 RESID 26 (V): -2.409 0.060 0.376 -1.065 0.203 0.033 RESID 27 (H): -3.565 -0.081 -1.015 0.178 -2.671 -0.448 RESID 28 (R): 0.181 0.066 -0.864 0.943 -0.166 0.557 RESID 29 (L): 0.963 -0.066 0.209 0.025 0.175 -0.222 RESID 30 (A): -0.567 0.109 -0.137 -0.673 -0.635 0.577 RESID 31 (N): -1.628 0.081 0.356 -1.025 -0.508 0.064 RESID 32 (G): -0.287 ----- 1.763 0.806 ----- 0.435 RESID 33 (G): -2.048 ----- 0.756 0.625 ----- 0.466 RESID 34 (N): -3.461 -0.102 -0.589 0.238 0.717 -0.911 RESID 35 (G): -2.899 ----- -0.898 0.266 ----- -0.064 RESID 36 (F): -2.969 -0.308 -0.295 1.102 -1.154 -0.369 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 35 Average Difference: 0.910 +/- 2.088 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 43 Average Difference: -0.061 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.743 ppm Count: 35 Average Difference: -0.009 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 35 Average Difference: -0.143 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 27 Average Difference: -0.035 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 35 Average Difference: -0.117 +/- 0.612 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 115.593 5.942 RESID 2 (Y): HA 4.601 4.601 4.614 -0.013 RESID 2 (Y): C 174.757 174.757 173.873 0.884 RESID 2 (Y): CA 58.152 58.152 55.530 2.622 RESID 2 (Y): CB 38.953 38.953 38.251 0.702 RESID 2 (Y): H 8.168 8.168 6.837 1.331 RESID 3 (Y): N 122.158 122.158 116.588 5.570 RESID 3 (Y): HA 4.510 4.510 4.598 -0.088 RESID 3 (Y): C 175.668 175.668 174.317 1.351 RESID 3 (Y): CA 58.044 58.044 56.791 1.253 RESID 3 (Y): CB 38.872 38.872 37.828 1.044 RESID 3 (Y): H 7.725 7.725 8.084 -0.359 RESID 4 (G): N 106.651 106.651 108.808 -2.157 RESID 4 (G): C 173.486 173.486 173.782 -0.296 RESID 4 (G): CA 45.507 45.507 44.811 0.696 RESID 4 (G): H 6.904 6.904 7.978 -1.074 RESID 5 (N): N 116.578 116.578 120.985 -4.407 RESID 5 (N): HA 4.735 4.735 4.677 0.058 RESID 5 (N): C 175.955 175.955 175.288 0.667 RESID 5 (N): CA 53.578 53.578 52.924 0.654 RESID 5 (N): CB 38.360 38.360 37.410 0.951 RESID 5 (N): H 7.979 7.979 7.773 0.206 RESID 6 (G): N 107.525 107.525 114.077 -6.552 RESID 6 (G): C 174.941 174.941 174.160 0.781 RESID 6 (G): CA 45.910 45.910 44.900 1.010 RESID 6 (G): H 8.215 8.215 8.073 0.142 RESID 7 (V): N 120.385 120.385 116.431 3.954 RESID 7 (V): HA 3.903 3.903 3.936 -0.033 RESID 7 (V): C 176.642 176.642 176.438 0.204 RESID 7 (V): CA 64.618 64.618 64.158 0.460 RESID 7 (V): CB 31.977 31.977 32.181 -0.204 RESID 7 (V): H 7.798 7.798 8.105 -0.307 RESID 8 (H): N 118.140 118.140 115.968 2.172 RESID 8 (H): HA 4.664 4.664 4.487 0.177 RESID 8 (H): C 175.134 175.134 176.469 -1.335 RESID 8 (H): CA 56.636 56.636 57.455 -0.819 RESID 8 (H): CB 28.514 28.514 28.821 -0.307 RESID 8 (H): H 8.194 8.194 8.598 -0.404 RESID 9 (S): N 114.728 114.728 116.452 -1.724 RESID 9 (S): HA 4.498 4.498 4.016 0.482 RESID 9 (S): C 175.246 175.246 175.635 -0.389 RESID 9 (S): CA 59.526 59.526 60.262 -0.736 RESID 9 (S): CB 63.756 63.756 62.129 1.627 RESID 9 (S): H 8.240 8.240 7.793 0.447 RESID 10 (T): N 114.697 114.697 116.648 -1.951 RESID 10 (T): HA 4.329 4.329 3.962 0.367 RESID 10 (T): C 175.749 175.749 176.056 -0.307 RESID 10 (T): CA 63.491 63.491 64.836 -1.345 RESID 10 (T): CB 69.651 69.651 68.555 1.096 RESID 10 (T): H 8.063 8.063 7.435 0.628 RESID 11 (K): N 121.372 121.372 120.385 0.987 RESID 11 (K): HA 4.276 4.276 4.045 0.231 RESID 11 (K): C 177.515 177.515 178.649 -1.134 RESID 11 (K): CA 57.803 57.803 58.911 -1.108 RESID 11 (K): CB 32.240 32.240 32.029 0.211 RESID 11 (K): H 8.190 8.190 7.519 0.671 RESID 12 (S): N 114.402 114.402 113.621 0.781 RESID 12 (S): HA 4.345 4.345 4.317 0.028 RESID 12 (S): C 175.615 175.615 174.819 0.796 RESID 12 (S): CA 59.910 59.910 59.362 0.548 RESID 12 (S): CB 63.393 63.393 64.343 -0.950 RESID 12 (S): H 8.031 8.031 7.898 0.133 RESID 13 (G): N 109.228 109.228 108.635 0.593 RESID 13 (G): C 174.852 174.852 173.038 1.814 RESID 13 (G): CA 46.158 46.158 45.395 0.763 RESID 13 (G): H 8.208 8.208 7.677 0.531 RESID 14 (S): N 114.471 114.471 119.790 -5.319 RESID 14 (S): HA 4.453 4.453 3.798 0.655 RESID 14 (S): C 175.138 175.138 175.855 -0.717 RESID 14 (S): CA 59.818 59.818 60.965 -1.147 RESID 14 (S): CB 63.627 63.627 63.507 0.120 RESID 14 (S): H 8.026 8.026 8.381 -0.355 RESID 15 (S): N 116.552 116.552 116.366 0.186 RESID 15 (S): HA 4.399 4.399 4.524 -0.125 RESID 15 (S): C 175.227 175.227 176.196 -0.969 RESID 15 (S): CA 60.140 60.140 61.125 -0.985 RESID 15 (S): CB 63.421 63.421 62.900 0.521 RESID 15 (S): H 7.929 7.929 8.454 -0.525 RESID 16 (V): N 121.139 121.139 120.388 0.751 RESID 16 (V): HA 3.974 3.974 3.707 0.267 RESID 16 (V): C 176.534 176.534 177.251 -0.717 RESID 16 (V): CA 64.399 64.399 65.338 -0.939 RESID 16 (V): CB 32.340 32.340 31.412 0.928 RESID 16 (V): H 7.714 7.714 7.980 -0.266 RESID 17 (N): N 118.859 118.859 119.440 -0.581 RESID 17 (N): HA 4.671 4.671 4.340 0.331 RESID 17 (N): C 176.441 176.441 177.039 -0.598 RESID 17 (N): CA 54.677 54.677 56.004 -1.327 RESID 17 (N): CB 38.391 38.391 38.301 0.090 RESID 17 (N): H 7.911 7.911 7.770 0.141 RESID 18 (W): N 120.726 120.726 119.958 0.768 RESID 18 (W): HA 4.433 4.433 4.426 0.007 RESID 18 (W): C 177.560 177.560 179.277 -1.717 RESID 18 (W): CA 60.377 60.377 58.798 1.579 RESID 18 (W): CB 29.033 29.033 29.083 -0.050 RESID 18 (W): H 8.039 8.039 7.075 0.964 RESID 19 (G): N 105.364 105.364 105.681 -0.317 RESID 19 (G): C 176.892 176.892 176.145 0.747 RESID 19 (G): CA 47.179 47.179 47.204 -0.025 RESID 19 (G): H 8.296 8.296 8.130 0.166 RESID 20 (E): N 121.584 121.584 121.309 0.275 RESID 20 (E): HA 4.114 4.114 4.004 0.110 RESID 20 (E): C 177.675 177.675 178.779 -1.104 RESID 20 (E): CA 58.951 58.951 58.711 0.240 RESID 20 (E): CB 27.959 27.959 29.577 -1.618 RESID 20 (E): H 8.197 8.197 7.874 0.323 RESID 21 (A): N 122.398 122.398 122.444 -0.046 RESID 21 (A): HA 4.083 4.083 4.046 0.037 RESID 21 (A): C 180.474 180.474 180.017 0.457 RESID 21 (A): CA 55.353 55.353 54.661 0.692 RESID 21 (A): CB 17.498 17.498 18.084 -0.586 RESID 21 (A): H 8.009 8.009 7.674 0.335 RESID 22 (F): N 119.669 119.669 117.385 2.284 RESID 22 (F): HA 4.181 4.181 4.112 0.069 RESID 22 (F): C 177.821 177.821 178.110 -0.289 RESID 22 (F): CA 60.999 60.999 61.612 -0.613 RESID 22 (F): CB 39.069 39.069 38.386 0.683 RESID 22 (F): H 8.808 8.808 7.687 1.121 RESID 23 (S): N 113.323 113.323 115.126 -1.803 RESID 23 (S): HA 4.099 4.099 4.093 0.006 RESID 23 (S): C 177.249 177.249 176.395 0.854 RESID 23 (S): CA 61.472 61.472 61.606 -0.134 RESID 23 (S): CB 62.959 62.959 63.044 -0.085 RESID 23 (S): H 8.215 8.215 8.632 -0.417 RESID 24 (A): N 125.729 125.729 122.118 3.611 RESID 24 (A): HA 4.140 4.140 4.144 -0.004 RESID 24 (A): C 180.096 180.096 179.401 0.695 RESID 24 (A): CA 55.575 55.575 54.584 0.991 RESID 24 (A): CB 17.472 17.472 18.326 -0.854 RESID 24 (A): H 8.438 8.438 7.562 0.876 RESID 25 (G): N 106.125 106.125 105.707 0.418 RESID 25 (G): C 175.925 175.925 176.111 -0.186 RESID 25 (G): CA 47.045 47.045 46.233 0.812 RESID 25 (G): H 8.045 8.045 7.668 0.377 RESID 26 (V): N 120.744 120.744 122.233 -1.489 RESID 26 (V): HA 3.623 3.623 3.583 0.040 RESID 26 (V): C 177.956 177.956 177.640 0.316 RESID 26 (V): CA 66.325 66.325 65.625 0.700 RESID 26 (V): CB 31.580 31.580 31.279 0.301 RESID 26 (V): H 8.101 8.101 7.734 0.367 RESID 27 (H): N 115.112 115.112 118.409 -3.297 RESID 27 (H): HA 4.192 4.192 4.192 -0.000 RESID 27 (H): C 176.407 176.407 177.131 -0.724 RESID 27 (H): CA 59.524 59.524 59.671 -0.147 RESID 27 (H): CB 27.572 27.572 30.033 -2.461 RESID 27 (H): H 8.001 8.001 7.855 0.146 RESID 28 (R): N 119.052 119.052 118.779 0.273 RESID 28 (R): HA 4.120 4.120 4.004 0.116 RESID 28 (R): C 178.348 178.348 178.898 -0.550 RESID 28 (R): CA 59.076 59.076 59.609 -0.533 RESID 28 (R): CB 29.761 29.761 30.358 -0.597 RESID 28 (R): H 8.082 8.082 7.938 0.144 RESID 29 (L): N 120.210 120.210 118.070 2.140 RESID 29 (L): HA 4.132 4.132 4.250 -0.118 RESID 29 (L): C 179.126 179.126 178.203 0.923 RESID 29 (L): CA 57.425 57.425 57.742 -0.318 RESID 29 (L): CB 42.057 42.057 41.386 0.671 RESID 29 (L): H 8.056 8.056 7.499 0.557 RESID 30 (A): N 120.612 120.612 121.363 -0.751 RESID 30 (A): HA 4.171 4.171 4.018 0.153 RESID 30 (A): C 178.288 178.288 178.689 -0.401 RESID 30 (A): CA 53.831 53.831 54.450 -0.619 RESID 30 (A): CB 17.870 17.870 18.438 -0.568 RESID 30 (A): H 8.231 8.231 7.887 0.344 RESID 31 (N): N 114.606 114.606 115.291 -0.685 RESID 31 (N): HA 4.756 4.756 4.687 0.069 RESID 31 (N): C 176.027 176.027 175.989 0.038 RESID 31 (N): CA 53.459 53.459 54.243 -0.784 RESID 31 (N): CB 38.974 38.974 39.224 -0.250 RESID 31 (N): H 7.807 7.807 7.898 -0.091 RESID 32 (G): N 106.961 106.961 107.120 -0.159 RESID 32 (G): C 174.785 174.785 173.997 0.788 RESID 32 (G): CA 45.963 45.963 44.777 1.186 RESID 32 (G): H 8.037 8.037 7.510 0.527 RESID 33 (G): N 107.132 107.132 107.997 -0.865 RESID 33 (G): C 173.780 173.780 173.289 0.491 RESID 33 (G): CA 45.494 45.494 45.230 0.264 RESID 33 (G): H 8.169 8.169 8.163 0.006 RESID 34 (N): N 116.979 116.979 119.642 -2.663 RESID 34 (N): HA 4.713 4.713 4.945 -0.232 RESID 34 (N): C 175.053 175.053 174.662 0.391 RESID 34 (N): CA 53.002 53.002 53.817 -0.815 RESID 34 (N): CB 38.808 38.808 40.237 -1.429 RESID 34 (N): H 7.772 7.772 7.772 0.000 RESID 35 (G): N 106.851 106.851 108.985 -2.134 RESID 35 (G): C 173.217 173.217 174.207 -0.990 RESID 35 (G): CA 45.105 45.105 45.509 -0.404 RESID 35 (G): H 7.887 7.887 8.629 -0.742 RESID 36 (F): N 118.642 118.642 119.284 -0.642 RESID 36 (F): HA 4.556 4.556 5.054 -0.498 RESID 36 (F): C 174.885 174.885 175.828 -0.943 RESID 36 (F): CA 57.973 57.973 58.675 -0.702 RESID 36 (F): CB 39.520 39.520 40.142 -0.622 RESID 36 (F): H 7.565 7.565 8.269 -0.704 N HA C CA CB H RESID 3 (Y): 5.570 -0.088 1.351 1.253 1.044 -0.359 RESID 4 (G): -2.157 ----- -0.296 0.696 ----- -1.074 RESID 5 (N): -4.407 0.058 0.667 0.654 0.951 0.206 RESID 6 (G): -6.552 ----- 0.781 1.010 ----- 0.142 RESID 7 (V): 3.954 -0.033 0.204 0.460 -0.204 -0.307 RESID 8 (H): 2.172 0.177 -1.335 -0.819 -0.307 -0.404 RESID 9 (S): -1.724 0.482 -0.389 -0.736 1.627 0.447 RESID 10 (T): -1.951 0.367 -0.307 -1.345 1.096 0.628 RESID 11 (K): 0.987 0.231 -1.134 -1.108 0.211 0.671 RESID 12 (S): 0.781 0.028 0.796 0.548 -0.950 0.133 RESID 13 (G): 0.593 ----- 1.814 0.763 ----- 0.531 RESID 14 (S): -5.319 0.655 -0.717 -1.147 0.120 -0.355 RESID 15 (S): 0.186 -0.125 -0.969 -0.985 0.521 -0.525 RESID 16 (V): 0.751 0.267 -0.717 -0.939 0.928 -0.266 RESID 17 (N): -0.581 0.331 -0.598 -1.327 0.090 0.141 RESID 18 (W): 0.768 0.007 -1.717 1.579 -0.050 0.964 RESID 19 (G): -0.317 ----- 0.747 -0.025 ----- 0.166 RESID 20 (E): 0.275 0.110 -1.104 0.240 -1.618 0.323 RESID 21 (A): -0.046 0.037 0.457 0.692 -0.586 0.335 RESID 22 (F): 2.284 0.069 -0.289 -0.613 0.683 1.121 RESID 23 (S): -1.803 0.006 0.854 -0.134 -0.085 -0.417 RESID 24 (A): 3.611 -0.004 0.695 0.991 -0.854 0.876 RESID 25 (G): 0.418 ----- -0.186 0.812 ----- 0.377 RESID 26 (V): -1.489 0.040 0.316 0.700 0.301 0.367 RESID 27 (H): -3.297 -0.000 -0.724 -0.147 -2.461 0.146 RESID 28 (R): 0.273 0.116 -0.550 -0.533 -0.597 0.144 RESID 29 (L): 2.140 -0.118 0.923 -0.318 0.671 0.557 RESID 30 (A): -0.751 0.153 -0.401 -0.619 -0.568 0.344 RESID 31 (N): -0.685 0.069 0.038 -0.784 -0.250 -0.091 RESID 32 (G): -0.159 ----- 0.788 1.186 ----- 0.527 RESID 33 (G): -0.865 ----- 0.491 0.264 ----- 0.006 RESID 34 (N): -2.663 -0.232 0.391 -0.815 -1.429 0.000 RESID 35 (G): -2.134 ----- -0.990 -0.404 ----- -0.742 RESID 36 (F): -0.642 -0.498 -0.943 -0.702 -0.622 -0.704 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 35 Average Difference: 0.195 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 43 Average Difference: 0.005 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 35 Average Difference: 0.033 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 35 Average Difference: -0.028 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 27 Average Difference: 0.061 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 35 Average Difference: -0.150 +/- 0.539 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 115.445 6.090 RESID 2 (Y): HA 4.601 4.601 4.560 0.041 RESID 2 (Y): C 174.757 174.757 173.556 1.201 RESID 2 (Y): CA 58.152 58.152 56.126 2.026 RESID 2 (Y): CB 38.953 38.953 38.453 0.500 RESID 2 (Y): H 8.168 8.168 7.228 0.940 RESID 3 (Y): N 122.158 122.158 115.844 6.314 RESID 3 (Y): HA 4.510 4.510 4.262 0.248 RESID 3 (Y): C 175.668 175.668 173.757 1.911 RESID 3 (Y): CA 58.044 58.044 56.780 1.264 RESID 3 (Y): CB 38.872 38.872 37.847 1.025 RESID 3 (Y): H 7.725 7.725 8.022 -0.297 RESID 4 (G): N 106.651 106.651 107.343 -0.692 RESID 4 (G): C 173.486 173.486 173.825 -0.339 RESID 4 (G): CA 45.507 45.507 44.735 0.772 RESID 4 (G): H 6.904 6.904 7.720 -0.816 RESID 5 (N): N 116.578 116.578 120.370 -3.792 RESID 5 (N): HA 4.735 4.735 4.634 0.101 RESID 5 (N): C 175.955 175.955 175.185 0.770 RESID 5 (N): CA 53.578 53.578 52.629 0.949 RESID 5 (N): CB 38.360 38.360 36.911 1.449 RESID 5 (N): H 7.979 7.979 7.571 0.408 RESID 6 (G): N 107.525 107.525 112.512 -4.987 RESID 6 (G): C 174.941 174.941 174.507 0.434 RESID 6 (G): CA 45.910 45.910 45.226 0.684 RESID 6 (G): H 8.215 8.215 7.826 0.389 RESID 7 (V): N 120.385 120.385 122.495 -2.110 RESID 7 (V): HA 3.903 3.903 3.886 0.017 RESID 7 (V): C 176.642 176.642 176.710 -0.068 RESID 7 (V): CA 64.618 64.618 63.209 1.409 RESID 7 (V): CB 31.977 31.977 31.489 0.488 RESID 7 (V): H 7.798 7.798 8.306 -0.508 RESID 8 (H): N 118.140 118.140 118.357 -0.217 RESID 8 (H): HA 4.664 4.664 4.600 0.064 RESID 8 (H): C 175.134 175.134 174.994 0.140 RESID 8 (H): CA 56.636 56.636 55.706 0.930 RESID 8 (H): CB 28.514 28.514 30.282 -1.768 RESID 8 (H): H 8.194 8.194 7.597 0.597 RESID 9 (S): N 114.728 114.728 116.513 -1.785 RESID 9 (S): HA 4.498 4.498 4.520 -0.022 RESID 9 (S): C 175.246 175.246 175.667 -0.421 RESID 9 (S): CA 59.526 59.526 58.783 0.743 RESID 9 (S): CB 63.756 63.756 63.206 0.550 RESID 9 (S): H 8.240 8.240 8.611 -0.371 RESID 10 (T): N 114.697 114.697 119.556 -4.859 RESID 10 (T): HA 4.329 4.329 3.914 0.415 RESID 10 (T): C 175.749 175.749 176.061 -0.312 RESID 10 (T): CA 63.491 63.491 64.733 -1.242 RESID 10 (T): CB 69.651 69.651 68.900 0.751 RESID 10 (T): H 8.063 8.063 8.721 -0.658 RESID 11 (K): N 121.372 121.372 121.792 -0.420 RESID 11 (K): HA 4.276 4.276 4.083 0.193 RESID 11 (K): C 177.515 177.515 178.157 -0.642 RESID 11 (K): CA 57.803 57.803 58.525 -0.722 RESID 11 (K): CB 32.240 32.240 31.472 0.768 RESID 11 (K): H 8.190 8.190 8.429 -0.239 RESID 12 (S): N 114.402 114.402 114.381 0.021 RESID 12 (S): HA 4.345 4.345 4.254 0.091 RESID 12 (S): C 175.615 175.615 175.255 0.360 RESID 12 (S): CA 59.910 59.910 59.184 0.726 RESID 12 (S): CB 63.393 63.393 63.725 -0.332 RESID 12 (S): H 8.031 8.031 7.658 0.373 RESID 13 (G): N 109.228 109.228 109.863 -0.635 RESID 13 (G): C 174.852 174.852 173.437 1.415 RESID 13 (G): CA 46.158 46.158 44.923 1.235 RESID 13 (G): H 8.208 8.208 7.562 0.646 RESID 14 (S): N 114.471 114.471 119.168 -4.697 RESID 14 (S): HA 4.453 4.453 3.685 0.768 RESID 14 (S): C 175.138 175.138 175.757 -0.619 RESID 14 (S): CA 59.818 59.818 59.988 -0.170 RESID 14 (S): CB 63.627 63.627 63.373 0.254 RESID 14 (S): H 8.026 8.026 8.598 -0.572 RESID 15 (S): N 116.552 116.552 117.536 -0.984 RESID 15 (S): HA 4.399 4.399 4.289 0.110 RESID 15 (S): C 175.227 175.227 175.759 -0.532 RESID 15 (S): CA 60.140 60.140 61.472 -1.333 RESID 15 (S): CB 63.421 63.421 62.599 0.822 RESID 15 (S): H 7.929 7.929 8.214 -0.285 RESID 16 (V): N 121.139 121.139 120.293 0.846 RESID 16 (V): HA 3.974 3.974 3.802 0.172 RESID 16 (V): C 176.534 176.534 177.679 -1.145 RESID 16 (V): CA 64.399 64.399 64.997 -0.598 RESID 16 (V): CB 32.340 32.340 31.683 0.656 RESID 16 (V): H 7.714 7.714 7.958 -0.244 RESID 17 (N): N 118.859 118.859 119.514 -0.655 RESID 17 (N): HA 4.671 4.671 4.354 0.317 RESID 17 (N): C 176.441 176.441 177.301 -0.860 RESID 17 (N): CA 54.677 54.677 56.019 -1.342 RESID 17 (N): CB 38.391 38.391 37.498 0.893 RESID 17 (N): H 7.911 7.911 8.028 -0.117 RESID 18 (W): N 120.726 120.726 120.009 0.717 RESID 18 (W): HA 4.433 4.433 4.550 -0.117 RESID 18 (W): C 177.560 177.560 178.967 -1.407 RESID 18 (W): CA 60.377 60.377 58.715 1.662 RESID 18 (W): CB 29.033 29.033 29.149 -0.116 RESID 18 (W): H 8.039 8.039 7.406 0.633 RESID 19 (G): N 105.364 105.364 106.937 -1.573 RESID 19 (G): C 176.892 176.892 175.884 1.008 RESID 19 (G): CA 47.179 47.179 47.266 -0.087 RESID 19 (G): H 8.296 8.296 8.249 0.047 RESID 20 (E): N 121.584 121.584 121.584 0.000 RESID 20 (E): HA 4.114 4.114 4.046 0.068 RESID 20 (E): C 177.675 177.675 178.691 -1.016 RESID 20 (E): CA 58.951 58.951 59.494 -0.543 RESID 20 (E): CB 27.959 27.959 29.545 -1.586 RESID 20 (E): H 8.197 8.197 7.839 0.358 RESID 21 (A): N 122.398 122.398 122.211 0.187 RESID 21 (A): HA 4.083 4.083 4.061 0.022 RESID 21 (A): C 180.474 180.474 179.934 0.540 RESID 21 (A): CA 55.353 55.353 54.836 0.518 RESID 21 (A): CB 17.498 17.498 18.102 -0.604 RESID 21 (A): H 8.009 8.009 7.613 0.396 RESID 22 (F): N 119.669 119.669 116.816 2.853 RESID 22 (F): HA 4.181 4.181 4.261 -0.080 RESID 22 (F): C 177.821 177.821 177.911 -0.090 RESID 22 (F): CA 60.999 60.999 61.095 -0.096 RESID 22 (F): CB 39.069 39.069 38.526 0.543 RESID 22 (F): H 8.808 8.808 7.729 1.079 RESID 23 (S): N 113.323 113.323 116.061 -2.738 RESID 23 (S): HA 4.099 4.099 4.125 -0.026 RESID 23 (S): C 177.249 177.249 176.422 0.827 RESID 23 (S): CA 61.472 61.472 61.880 -0.408 RESID 23 (S): CB 62.959 62.959 62.925 0.034 RESID 23 (S): H 8.215 8.215 8.876 -0.661 RESID 24 (A): N 125.729 125.729 120.924 4.805 RESID 24 (A): HA 4.140 4.140 4.150 -0.010 RESID 24 (A): C 180.096 180.096 178.963 1.133 RESID 24 (A): CA 55.575 55.575 54.276 1.299 RESID 24 (A): CB 17.472 17.472 18.466 -0.994 RESID 24 (A): H 8.438 8.438 7.749 0.689 RESID 25 (G): N 106.125 106.125 106.247 -0.122 RESID 25 (G): C 175.925 175.925 176.021 -0.096 RESID 25 (G): CA 47.045 47.045 46.097 0.948 RESID 25 (G): H 8.045 8.045 7.498 0.547 RESID 26 (V): N 120.744 120.744 123.840 -3.096 RESID 26 (V): HA 3.623 3.623 3.740 -0.117 RESID 26 (V): C 177.956 177.956 177.781 0.175 RESID 26 (V): CA 66.325 66.325 66.321 0.004 RESID 26 (V): CB 31.580 31.580 31.884 -0.303 RESID 26 (V): H 8.101 8.101 8.028 0.073 RESID 27 (H): N 115.112 115.112 118.235 -3.123 RESID 27 (H): HA 4.192 4.192 4.263 -0.071 RESID 27 (H): C 176.407 176.407 177.254 -0.847 RESID 27 (H): CA 59.524 59.524 59.381 0.143 RESID 27 (H): CB 27.572 27.572 30.222 -2.650 RESID 27 (H): H 8.001 8.001 8.239 -0.238 RESID 28 (R): N 119.052 119.052 118.722 0.330 RESID 28 (R): HA 4.120 4.120 4.092 0.028 RESID 28 (R): C 178.348 178.348 178.488 -0.140 RESID 28 (R): CA 59.076 59.076 58.736 0.340 RESID 28 (R): CB 29.761 29.761 29.756 0.005 RESID 28 (R): H 8.082 8.082 7.631 0.451 RESID 29 (L): N 120.210 120.210 118.747 1.463 RESID 29 (L): HA 4.132 4.132 4.216 -0.084 RESID 29 (L): C 179.126 179.126 178.425 0.701 RESID 29 (L): CA 57.425 57.425 57.780 -0.355 RESID 29 (L): CB 42.057 42.057 41.309 0.748 RESID 29 (L): H 8.056 8.056 7.679 0.377 RESID 30 (A): N 120.612 120.612 121.883 -1.271 RESID 30 (A): HA 4.171 4.171 3.925 0.246 RESID 30 (A): C 178.288 178.288 178.823 -0.535 RESID 30 (A): CA 53.831 53.831 54.587 -0.756 RESID 30 (A): CB 17.870 17.870 18.026 -0.156 RESID 30 (A): H 8.231 8.231 7.626 0.605 RESID 31 (N): N 114.606 114.606 116.149 -1.543 RESID 31 (N): HA 4.756 4.756 4.677 0.079 RESID 31 (N): C 176.027 176.027 175.481 0.546 RESID 31 (N): CA 53.459 53.459 53.134 0.325 RESID 31 (N): CB 38.974 38.974 40.228 -1.254 RESID 31 (N): H 7.807 7.807 7.859 -0.052 RESID 32 (G): N 106.961 106.961 108.125 -1.164 RESID 32 (G): C 174.785 174.785 173.135 1.650 RESID 32 (G): CA 45.963 45.963 45.354 0.609 RESID 32 (G): H 8.037 8.037 8.088 -0.051 RESID 33 (G): N 107.132 107.132 110.128 -2.996 RESID 33 (G): C 173.780 173.780 174.416 -0.636 RESID 33 (G): CA 45.494 45.494 44.647 0.847 RESID 33 (G): H 8.169 8.169 8.415 -0.246 RESID 34 (N): N 116.979 116.979 117.318 -0.339 RESID 34 (N): HA 4.713 4.713 4.471 0.242 RESID 34 (N): C 175.053 175.053 174.755 0.298 RESID 34 (N): CA 53.002 53.002 53.767 -0.766 RESID 34 (N): CB 38.808 38.808 36.356 2.452 RESID 34 (N): H 7.772 7.772 8.265 -0.493 RESID 35 (G): N 106.851 106.851 103.563 3.288 RESID 35 (G): C 173.217 173.217 174.252 -1.035 RESID 35 (G): CA 45.105 45.105 44.559 0.546 RESID 35 (G): H 7.887 7.887 8.416 -0.529 RESID 36 (F): N 118.642 118.642 120.103 -1.461 RESID 36 (F): HA 4.556 4.556 4.987 -0.431 RESID 36 (F): C 174.885 174.885 175.162 -0.277 RESID 36 (F): CA 57.973 57.973 55.787 2.186 RESID 36 (F): CB 39.520 39.520 40.001 -0.481 RESID 36 (F): H 7.565 7.565 8.230 -0.665 N HA C CA CB H RESID 3 (Y): 6.314 0.248 1.911 1.264 1.025 -0.297 RESID 4 (G): -0.692 ----- -0.339 0.772 ----- -0.816 RESID 5 (N): -3.792 0.101 0.770 0.949 1.449 0.408 RESID 6 (G): -4.987 ----- 0.434 0.684 ----- 0.389 RESID 7 (V): -2.110 0.017 -0.068 1.409 0.488 -0.508 RESID 8 (H): -0.217 0.064 0.140 0.930 -1.768 0.597 RESID 9 (S): -1.785 -0.022 -0.421 0.743 0.550 -0.371 RESID 10 (T): -4.859 0.415 -0.312 -1.242 0.751 -0.658 RESID 11 (K): -0.420 0.193 -0.642 -0.722 0.768 -0.239 RESID 12 (S): 0.021 0.091 0.360 0.726 -0.332 0.373 RESID 13 (G): -0.635 ----- 1.415 1.235 ----- 0.646 RESID 14 (S): -4.697 0.768 -0.619 -0.170 0.254 -0.572 RESID 15 (S): -0.984 0.110 -0.532 -1.333 0.822 -0.285 RESID 16 (V): 0.846 0.172 -1.145 -0.598 0.656 -0.244 RESID 17 (N): -0.655 0.317 -0.860 -1.342 0.893 -0.117 RESID 18 (W): 0.717 -0.117 -1.407 1.662 -0.116 0.633 RESID 19 (G): -1.573 ----- 1.008 -0.087 ----- 0.047 RESID 20 (E): 0.000 0.068 -1.016 -0.543 -1.586 0.358 RESID 21 (A): 0.187 0.022 0.540 0.518 -0.604 0.396 RESID 22 (F): 2.853 -0.080 -0.090 -0.096 0.543 1.079 RESID 23 (S): -2.738 -0.026 0.827 -0.408 0.034 -0.661 RESID 24 (A): 4.805 -0.010 1.133 1.299 -0.994 0.689 RESID 25 (G): -0.122 ----- -0.096 0.948 ----- 0.547 RESID 26 (V): -3.096 -0.117 0.175 0.004 -0.303 0.073 RESID 27 (H): -3.123 -0.071 -0.847 0.143 -2.650 -0.238 RESID 28 (R): 0.330 0.028 -0.140 0.340 0.005 0.451 RESID 29 (L): 1.463 -0.084 0.701 -0.355 0.748 0.377 RESID 30 (A): -1.271 0.246 -0.535 -0.756 -0.156 0.605 RESID 31 (N): -1.543 0.079 0.546 0.325 -1.254 -0.052 RESID 32 (G): -1.164 ----- 1.650 0.609 ----- -0.051 RESID 33 (G): -2.996 ----- -0.636 0.847 ----- -0.246 RESID 34 (N): -0.339 0.242 0.298 -0.766 2.452 -0.493 RESID 35 (G): 3.288 ----- -1.035 0.546 ----- -0.529 RESID 36 (F): -1.461 -0.431 -0.277 2.186 -0.481 -0.665 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 35 Average Difference: 0.524 +/- 2.732 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 43 Average Difference: 0.016 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 35 Average Difference: -0.060 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 35 Average Difference: -0.336 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 27 Average Difference: -0.063 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 35 Average Difference: -0.045 +/- 0.515 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 118.078 3.457 RESID 2 (Y): HA 4.601 4.601 4.461 0.140 RESID 2 (Y): C 174.757 174.757 175.855 -1.098 RESID 2 (Y): CA 58.152 58.152 56.503 1.649 RESID 2 (Y): CB 38.953 38.953 38.509 0.444 RESID 2 (Y): H 8.168 8.168 7.093 1.075 RESID 3 (Y): N 122.158 122.158 117.078 5.080 RESID 3 (Y): HA 4.510 4.510 4.004 0.506 RESID 3 (Y): C 175.668 175.668 175.889 -0.221 RESID 3 (Y): CA 58.044 58.044 57.401 0.643 RESID 3 (Y): CB 38.872 38.872 38.529 0.343 RESID 3 (Y): H 7.725 7.725 8.686 -0.961 RESID 4 (G): N 106.651 106.651 112.983 -6.332 RESID 4 (G): C 173.486 173.486 174.177 -0.691 RESID 4 (G): CA 45.507 45.507 44.414 1.093 RESID 4 (G): H 6.904 6.904 6.404 0.500 RESID 5 (N): N 116.578 116.578 122.889 -6.311 RESID 5 (N): HA 4.735 4.735 4.811 -0.076 RESID 5 (N): C 175.955 175.955 175.522 0.433 RESID 5 (N): CA 53.578 53.578 52.524 1.054 RESID 5 (N): CB 38.360 38.360 38.139 0.222 RESID 5 (N): H 7.979 7.979 7.642 0.337 RESID 6 (G): N 107.525 107.525 112.881 -5.356 RESID 6 (G): C 174.941 174.941 174.241 0.700 RESID 6 (G): CA 45.910 45.910 44.863 1.047 RESID 6 (G): H 8.215 8.215 8.387 -0.172 RESID 7 (V): N 120.385 120.385 122.516 -2.131 RESID 7 (V): HA 3.903 3.903 3.860 0.043 RESID 7 (V): C 176.642 176.642 176.449 0.193 RESID 7 (V): CA 64.618 64.618 64.063 0.555 RESID 7 (V): CB 31.977 31.977 32.069 -0.092 RESID 7 (V): H 7.798 7.798 7.802 -0.004 RESID 8 (H): N 118.140 118.140 118.656 -0.516 RESID 8 (H): HA 4.664 4.664 4.568 0.096 RESID 8 (H): C 175.134 175.134 174.872 0.262 RESID 8 (H): CA 56.636 56.636 58.030 -1.394 RESID 8 (H): CB 28.514 28.514 30.527 -2.013 RESID 8 (H): H 8.194 8.194 8.568 -0.374 RESID 9 (S): N 114.728 114.728 111.479 3.249 RESID 9 (S): HA 4.498 4.498 4.691 -0.193 RESID 9 (S): C 175.246 175.246 173.936 1.310 RESID 9 (S): CA 59.526 59.526 58.403 1.123 RESID 9 (S): CB 63.756 63.756 64.415 -0.659 RESID 9 (S): H 8.240 8.240 7.995 0.245 RESID 10 (T): N 114.697 114.697 120.183 -5.486 RESID 10 (T): HA 4.329 4.329 3.998 0.331 RESID 10 (T): C 175.749 175.749 176.659 -0.910 RESID 10 (T): CA 63.491 63.491 65.057 -1.566 RESID 10 (T): CB 69.651 69.651 69.070 0.581 RESID 10 (T): H 8.063 8.063 8.712 -0.649 RESID 11 (K): N 121.372 121.372 120.625 0.747 RESID 11 (K): HA 4.276 4.276 4.124 0.152 RESID 11 (K): C 177.515 177.515 178.719 -1.204 RESID 11 (K): CA 57.803 57.803 58.482 -0.679 RESID 11 (K): CB 32.240 32.240 32.253 -0.013 RESID 11 (K): H 8.190 8.190 8.238 -0.048 RESID 12 (S): N 114.402 114.402 112.385 2.017 RESID 12 (S): HA 4.345 4.345 4.252 0.093 RESID 12 (S): C 175.615 175.615 174.053 1.562 RESID 12 (S): CA 59.910 59.910 58.991 0.919 RESID 12 (S): CB 63.393 63.393 63.499 -0.106 RESID 12 (S): H 8.031 8.031 7.930 0.101 RESID 13 (G): N 109.228 109.228 108.157 1.071 RESID 13 (G): C 174.852 174.852 173.314 1.538 RESID 13 (G): CA 46.158 46.158 44.791 1.367 RESID 13 (G): H 8.208 8.208 7.281 0.927 RESID 14 (S): N 114.471 114.471 118.612 -4.141 RESID 14 (S): HA 4.453 4.453 3.748 0.705 RESID 14 (S): C 175.138 175.138 175.552 -0.414 RESID 14 (S): CA 59.818 59.818 61.192 -1.374 RESID 14 (S): CB 63.627 63.627 63.077 0.550 RESID 14 (S): H 8.026 8.026 8.069 -0.043 RESID 15 (S): N 116.552 116.552 116.432 0.120 RESID 15 (S): HA 4.399 4.399 4.398 0.001 RESID 15 (S): C 175.227 175.227 176.258 -1.031 RESID 15 (S): CA 60.140 60.140 61.855 -1.715 RESID 15 (S): CB 63.421 63.421 62.858 0.563 RESID 15 (S): H 7.929 7.929 8.513 -0.584 RESID 16 (V): N 121.139 121.139 120.611 0.528 RESID 16 (V): HA 3.974 3.974 3.700 0.274 RESID 16 (V): C 176.534 176.534 177.302 -0.768 RESID 16 (V): CA 64.399 64.399 65.477 -1.078 RESID 16 (V): CB 32.340 32.340 31.156 1.184 RESID 16 (V): H 7.714 7.714 7.926 -0.212 RESID 17 (N): N 118.859 118.859 119.610 -0.751 RESID 17 (N): HA 4.671 4.671 4.380 0.291 RESID 17 (N): C 176.441 176.441 177.345 -0.904 RESID 17 (N): CA 54.677 54.677 56.199 -1.522 RESID 17 (N): CB 38.391 38.391 38.562 -0.171 RESID 17 (N): H 7.911 7.911 7.579 0.332 RESID 18 (W): N 120.726 120.726 120.579 0.147 RESID 18 (W): HA 4.433 4.433 4.429 0.004 RESID 18 (W): C 177.560 177.560 178.769 -1.209 RESID 18 (W): CA 60.377 60.377 58.962 1.415 RESID 18 (W): CB 29.033 29.033 29.100 -0.067 RESID 18 (W): H 8.039 8.039 7.175 0.864 RESID 19 (G): N 105.364 105.364 106.259 -0.895 RESID 19 (G): C 176.892 176.892 176.245 0.647 RESID 19 (G): CA 47.179 47.179 47.275 -0.096 RESID 19 (G): H 8.296 8.296 8.267 0.029 RESID 20 (E): N 121.584 121.584 122.169 -0.585 RESID 20 (E): HA 4.114 4.114 3.957 0.157 RESID 20 (E): C 177.675 177.675 178.787 -1.112 RESID 20 (E): CA 58.951 58.951 58.953 -0.002 RESID 20 (E): CB 27.959 27.959 29.494 -1.535 RESID 20 (E): H 8.197 8.197 7.704 0.493 RESID 21 (A): N 122.398 122.398 122.591 -0.193 RESID 21 (A): HA 4.083 4.083 3.998 0.085 RESID 21 (A): C 180.474 180.474 179.938 0.536 RESID 21 (A): CA 55.353 55.353 54.967 0.386 RESID 21 (A): CB 17.498 17.498 18.154 -0.655 RESID 21 (A): H 8.009 8.009 7.909 0.100 RESID 22 (F): N 119.669 119.669 116.099 3.570 RESID 22 (F): HA 4.181 4.181 4.439 -0.258 RESID 22 (F): C 177.821 177.821 177.846 -0.025 RESID 22 (F): CA 60.999 60.999 60.366 0.633 RESID 22 (F): CB 39.069 39.069 38.306 0.763 RESID 22 (F): H 8.808 8.808 7.847 0.961 RESID 23 (S): N 113.323 113.323 116.753 -3.430 RESID 23 (S): HA 4.099 4.099 4.167 -0.068 RESID 23 (S): C 177.249 177.249 176.652 0.597 RESID 23 (S): CA 61.472 61.472 61.721 -0.249 RESID 23 (S): CB 62.959 62.959 62.954 0.005 RESID 23 (S): H 8.215 8.215 8.473 -0.258 RESID 24 (A): N 125.729 125.729 123.861 1.868 RESID 24 (A): HA 4.140 4.140 4.072 0.068 RESID 24 (A): C 180.096 180.096 179.845 0.251 RESID 24 (A): CA 55.575 55.575 54.942 0.633 RESID 24 (A): CB 17.472 17.472 18.365 -0.893 RESID 24 (A): H 8.438 8.438 7.910 0.528 RESID 25 (G): N 106.125 106.125 107.064 -0.939 RESID 25 (G): C 175.925 175.925 177.040 -1.115 RESID 25 (G): CA 47.045 47.045 47.055 -0.010 RESID 25 (G): H 8.045 8.045 7.744 0.301 RESID 26 (V): N 120.744 120.744 123.319 -2.575 RESID 26 (V): HA 3.623 3.623 3.599 0.024 RESID 26 (V): C 177.956 177.956 177.368 0.588 RESID 26 (V): CA 66.325 66.325 66.234 0.091 RESID 26 (V): CB 31.580 31.580 30.899 0.681 RESID 26 (V): H 8.101 8.101 8.082 0.019 RESID 27 (H): N 115.112 115.112 118.264 -3.152 RESID 27 (H): HA 4.192 4.192 4.247 -0.055 RESID 27 (H): C 176.407 176.407 177.528 -1.121 RESID 27 (H): CA 59.524 59.524 59.667 -0.143 RESID 27 (H): CB 27.572 27.572 30.149 -2.577 RESID 27 (H): H 8.001 8.001 8.185 -0.184 RESID 28 (R): N 119.052 119.052 118.825 0.227 RESID 28 (R): HA 4.120 4.120 4.145 -0.025 RESID 28 (R): C 178.348 178.348 178.994 -0.646 RESID 28 (R): CA 59.076 59.076 58.513 0.563 RESID 28 (R): CB 29.761 29.761 29.776 -0.015 RESID 28 (R): H 8.082 8.082 7.873 0.208 RESID 29 (L): N 120.210 120.210 118.616 1.594 RESID 29 (L): HA 4.132 4.132 4.168 -0.035 RESID 29 (L): C 179.126 179.126 177.953 1.173 RESID 29 (L): CA 57.425 57.425 57.671 -0.246 RESID 29 (L): CB 42.057 42.057 41.269 0.788 RESID 29 (L): H 8.056 8.056 7.570 0.486 RESID 30 (A): N 120.612 120.612 120.585 0.027 RESID 30 (A): HA 4.171 4.171 3.961 0.210 RESID 30 (A): C 178.288 178.288 178.694 -0.406 RESID 30 (A): CA 53.831 53.831 54.248 -0.416 RESID 30 (A): CB 17.870 17.870 18.159 -0.289 RESID 30 (A): H 8.231 8.231 7.503 0.728 RESID 31 (N): N 114.606 114.606 116.430 -1.824 RESID 31 (N): HA 4.756 4.756 4.660 0.096 RESID 31 (N): C 176.027 176.027 175.804 0.223 RESID 31 (N): CA 53.459 53.459 53.420 0.038 RESID 31 (N): CB 38.974 38.974 40.007 -1.033 RESID 31 (N): H 7.807 7.807 7.790 0.017 RESID 32 (G): N 106.961 106.961 107.482 -0.521 RESID 32 (G): C 174.785 174.785 173.368 1.417 RESID 32 (G): CA 45.963 45.963 44.901 1.062 RESID 32 (G): H 8.037 8.037 7.622 0.415 RESID 33 (G): N 107.132 107.132 108.392 -1.260 RESID 33 (G): C 173.780 173.780 173.949 -0.169 RESID 33 (G): CA 45.494 45.494 44.982 0.512 RESID 33 (G): H 8.169 8.169 7.917 0.252 RESID 34 (N): N 116.979 116.979 118.460 -1.481 RESID 34 (N): HA 4.713 4.713 4.415 0.298 RESID 34 (N): C 175.053 175.053 175.507 -0.454 RESID 34 (N): CA 53.002 53.002 53.194 -0.192 RESID 34 (N): CB 38.808 38.808 39.482 -0.674 RESID 34 (N): H 7.772 7.772 8.546 -0.774 RESID 35 (G): N 106.851 106.851 109.145 -2.294 RESID 35 (G): C 173.217 173.217 173.478 -0.261 RESID 35 (G): CA 45.105 45.105 44.938 0.167 RESID 35 (G): H 7.887 7.887 7.815 0.072 RESID 36 (F): N 118.642 118.642 116.425 2.217 RESID 36 (F): HA 4.556 4.556 4.544 0.012 RESID 36 (F): C 174.885 174.885 174.681 0.204 RESID 36 (F): CA 57.973 57.973 56.996 0.977 RESID 36 (F): CB 39.520 39.520 39.137 0.383 RESID 36 (F): H 7.565 7.565 7.021 0.544 N HA C CA CB H RESID 3 (Y): 5.080 0.506 -0.221 0.643 0.343 -0.961 RESID 4 (G): -6.332 ----- -0.691 1.093 ----- 0.500 RESID 5 (N): -6.311 -0.076 0.433 1.054 0.222 0.337 RESID 6 (G): -5.356 ----- 0.700 1.047 ----- -0.172 RESID 7 (V): -2.131 0.043 0.193 0.555 -0.092 -0.004 RESID 8 (H): -0.516 0.096 0.262 -1.394 -2.013 -0.374 RESID 9 (S): 3.249 -0.193 1.310 1.123 -0.659 0.245 RESID 10 (T): -5.486 0.331 -0.910 -1.566 0.581 -0.649 RESID 11 (K): 0.747 0.152 -1.204 -0.679 -0.013 -0.048 RESID 12 (S): 2.017 0.093 1.562 0.919 -0.106 0.101 RESID 13 (G): 1.071 ----- 1.538 1.367 ----- 0.927 RESID 14 (S): -4.141 0.705 -0.414 -1.374 0.550 -0.043 RESID 15 (S): 0.120 0.001 -1.031 -1.715 0.563 -0.584 RESID 16 (V): 0.528 0.274 -0.768 -1.078 1.184 -0.212 RESID 17 (N): -0.751 0.291 -0.904 -1.522 -0.171 0.332 RESID 18 (W): 0.147 0.004 -1.209 1.415 -0.067 0.864 RESID 19 (G): -0.895 ----- 0.647 -0.096 ----- 0.029 RESID 20 (E): -0.585 0.157 -1.112 -0.002 -1.535 0.493 RESID 21 (A): -0.193 0.085 0.536 0.386 -0.655 0.100 RESID 22 (F): 3.570 -0.258 -0.025 0.633 0.763 0.961 RESID 23 (S): -3.430 -0.068 0.597 -0.249 0.005 -0.258 RESID 24 (A): 1.868 0.068 0.251 0.633 -0.893 0.528 RESID 25 (G): -0.939 ----- -1.115 -0.010 ----- 0.301 RESID 26 (V): -2.575 0.024 0.588 0.091 0.681 0.019 RESID 27 (H): -3.152 -0.055 -1.121 -0.143 -2.577 -0.184 RESID 28 (R): 0.227 -0.025 -0.646 0.563 -0.015 0.208 RESID 29 (L): 1.594 -0.035 1.173 -0.246 0.788 0.486 RESID 30 (A): 0.027 0.210 -0.406 -0.416 -0.289 0.728 RESID 31 (N): -1.824 0.096 0.223 0.038 -1.033 0.017 RESID 32 (G): -0.521 ----- 1.417 1.062 ----- 0.415 RESID 33 (G): -1.260 ----- -0.169 0.512 ----- 0.252 RESID 34 (N): -1.481 0.298 -0.454 -0.192 -0.674 -0.774 RESID 35 (G): -2.294 ----- -0.261 0.167 ----- 0.072 RESID 36 (F): 2.217 0.012 0.204 0.977 0.383 0.544 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 35 Average Difference: 0.693 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 43 Average Difference: -0.099 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 35 Average Difference: 0.061 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 35 Average Difference: -0.150 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 27 Average Difference: 0.159 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 35 Average Difference: -0.151 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 116.107 5.428 RESID 2 (Y): HA 4.601 4.601 4.441 0.160 RESID 2 (Y): C 174.757 174.757 174.630 0.127 RESID 2 (Y): CA 58.152 58.152 56.757 1.395 RESID 2 (Y): CB 38.953 38.953 39.397 -0.444 RESID 2 (Y): H 8.168 8.168 6.909 1.259 RESID 3 (Y): N 122.158 122.158 122.796 -0.638 RESID 3 (Y): HA 4.510 4.510 4.385 0.125 RESID 3 (Y): C 175.668 175.668 174.787 0.881 RESID 3 (Y): CA 58.044 58.044 58.313 -0.270 RESID 3 (Y): CB 38.872 38.872 37.732 1.140 RESID 3 (Y): H 7.725 7.725 9.408 -1.683 RESID 4 (G): N 106.651 106.651 105.857 0.794 RESID 4 (G): C 173.486 173.486 174.036 -0.550 RESID 4 (G): CA 45.507 45.507 44.281 1.226 RESID 4 (G): H 6.904 6.904 7.817 -0.913 RESID 5 (N): N 116.578 116.578 121.950 -5.372 RESID 5 (N): HA 4.735 4.735 4.621 0.114 RESID 5 (N): C 175.955 175.955 176.065 -0.110 RESID 5 (N): CA 53.578 53.578 53.371 0.207 RESID 5 (N): CB 38.360 38.360 39.147 -0.786 RESID 5 (N): H 7.979 7.979 8.971 -0.992 RESID 6 (G): N 107.525 107.525 107.866 -0.341 RESID 6 (G): C 174.941 174.941 175.420 -0.479 RESID 6 (G): CA 45.910 45.910 45.417 0.493 RESID 6 (G): H 8.215 8.215 8.614 -0.399 RESID 7 (V): N 120.385 120.385 116.776 3.609 RESID 7 (V): HA 3.903 3.903 3.949 -0.046 RESID 7 (V): C 176.642 176.642 176.325 0.317 RESID 7 (V): CA 64.618 64.618 63.381 1.237 RESID 7 (V): CB 31.977 31.977 31.910 0.067 RESID 7 (V): H 7.798 7.798 8.064 -0.266 RESID 8 (H): N 118.140 118.140 116.748 1.392 RESID 8 (H): HA 4.664 4.664 4.402 0.262 RESID 8 (H): C 175.134 175.134 175.295 -0.161 RESID 8 (H): CA 56.636 56.636 56.627 0.009 RESID 8 (H): CB 28.514 28.514 28.323 0.192 RESID 8 (H): H 8.194 8.194 8.762 -0.568 RESID 9 (S): N 114.728 114.728 114.292 0.436 RESID 9 (S): HA 4.498 4.498 4.364 0.134 RESID 9 (S): C 175.246 175.246 175.365 -0.119 RESID 9 (S): CA 59.526 59.526 58.080 1.446 RESID 9 (S): CB 63.756 63.756 61.327 2.429 RESID 9 (S): H 8.240 8.240 8.301 -0.061 RESID 10 (T): N 114.697 114.697 115.881 -1.184 RESID 10 (T): HA 4.329 4.329 4.079 0.250 RESID 10 (T): C 175.749 175.749 176.075 -0.326 RESID 10 (T): CA 63.491 63.491 65.151 -1.660 RESID 10 (T): CB 69.651 69.651 68.984 0.667 RESID 10 (T): H 8.063 8.063 8.372 -0.309 RESID 11 (K): N 121.372 121.372 121.252 0.120 RESID 11 (K): HA 4.276 4.276 4.066 0.210 RESID 11 (K): C 177.515 177.515 178.891 -1.376 RESID 11 (K): CA 57.803 57.803 58.558 -0.755 RESID 11 (K): CB 32.240 32.240 31.626 0.614 RESID 11 (K): H 8.190 8.190 8.360 -0.170 RESID 12 (S): N 114.402 114.402 114.229 0.173 RESID 12 (S): HA 4.345 4.345 4.271 0.074 RESID 12 (S): C 175.615 175.615 174.681 0.934 RESID 12 (S): CA 59.910 59.910 59.744 0.166 RESID 12 (S): CB 63.393 63.393 64.059 -0.666 RESID 12 (S): H 8.031 8.031 8.315 -0.284 RESID 13 (G): N 109.228 109.228 108.067 1.161 RESID 13 (G): C 174.852 174.852 173.554 1.298 RESID 13 (G): CA 46.158 46.158 44.893 1.265 RESID 13 (G): H 8.208 8.208 7.307 0.901 RESID 14 (S): N 114.471 114.471 119.598 -5.127 RESID 14 (S): HA 4.453 4.453 3.950 0.503 RESID 14 (S): C 175.138 175.138 175.850 -0.712 RESID 14 (S): CA 59.818 59.818 61.226 -1.408 RESID 14 (S): CB 63.627 63.627 63.279 0.348 RESID 14 (S): H 8.026 8.026 8.459 -0.433 RESID 15 (S): N 116.552 116.552 115.637 0.915 RESID 15 (S): HA 4.399 4.399 4.441 -0.042 RESID 15 (S): C 175.227 175.227 176.042 -0.815 RESID 15 (S): CA 60.140 60.140 60.393 -0.253 RESID 15 (S): CB 63.421 63.421 62.878 0.543 RESID 15 (S): H 7.929 7.929 8.497 -0.568 RESID 16 (V): N 121.139 121.139 120.207 0.932 RESID 16 (V): HA 3.974 3.974 3.773 0.201 RESID 16 (V): C 176.534 176.534 177.361 -0.827 RESID 16 (V): CA 64.399 64.399 65.152 -0.753 RESID 16 (V): CB 32.340 32.340 30.874 1.466 RESID 16 (V): H 7.714 7.714 8.161 -0.447 RESID 17 (N): N 118.859 118.859 119.422 -0.563 RESID 17 (N): HA 4.671 4.671 4.383 0.288 RESID 17 (N): C 176.441 176.441 177.253 -0.812 RESID 17 (N): CA 54.677 54.677 56.282 -1.605 RESID 17 (N): CB 38.391 38.391 38.218 0.173 RESID 17 (N): H 7.911 7.911 7.289 0.622 RESID 18 (W): N 120.726 120.726 119.485 1.241 RESID 18 (W): HA 4.433 4.433 4.415 0.018 RESID 18 (W): C 177.560 177.560 178.864 -1.304 RESID 18 (W): CA 60.377 60.377 58.705 1.672 RESID 18 (W): CB 29.033 29.033 29.384 -0.351 RESID 18 (W): H 8.039 8.039 6.853 1.186 RESID 19 (G): N 105.364 105.364 105.955 -0.591 RESID 19 (G): C 176.892 176.892 175.971 0.921 RESID 19 (G): CA 47.179 47.179 46.590 0.589 RESID 19 (G): H 8.296 8.296 8.080 0.216 RESID 20 (E): N 121.584 121.584 122.262 -0.678 RESID 20 (E): HA 4.114 4.114 4.020 0.094 RESID 20 (E): C 177.675 177.675 178.806 -1.131 RESID 20 (E): CA 58.951 58.951 59.336 -0.385 RESID 20 (E): CB 27.959 27.959 29.283 -1.324 RESID 20 (E): H 8.197 8.197 8.032 0.165 RESID 21 (A): N 122.398 122.398 121.961 0.437 RESID 21 (A): HA 4.083 4.083 4.127 -0.044 RESID 21 (A): C 180.474 180.474 180.200 0.274 RESID 21 (A): CA 55.353 55.353 54.854 0.499 RESID 21 (A): CB 17.498 17.498 18.180 -0.682 RESID 21 (A): H 8.009 8.009 7.603 0.406 RESID 22 (F): N 119.669 119.669 117.657 2.012 RESID 22 (F): HA 4.181 4.181 4.326 -0.145 RESID 22 (F): C 177.821 177.821 177.789 0.032 RESID 22 (F): CA 60.999 60.999 60.897 0.102 RESID 22 (F): CB 39.069 39.069 38.512 0.557 RESID 22 (F): H 8.808 8.808 7.648 1.160 RESID 23 (S): N 113.323 113.323 115.057 -1.734 RESID 23 (S): HA 4.099 4.099 4.125 -0.026 RESID 23 (S): C 177.249 177.249 176.225 1.024 RESID 23 (S): CA 61.472 61.472 61.462 0.010 RESID 23 (S): CB 62.959 62.959 63.066 -0.107 RESID 23 (S): H 8.215 8.215 8.694 -0.479 RESID 24 (A): N 125.729 125.729 122.134 3.595 RESID 24 (A): HA 4.140 4.140 4.301 -0.161 RESID 24 (A): C 180.096 180.096 179.678 0.418 RESID 24 (A): CA 55.575 55.575 54.897 0.678 RESID 24 (A): CB 17.472 17.472 18.176 -0.704 RESID 24 (A): H 8.438 8.438 7.467 0.971 RESID 25 (G): N 106.125 106.125 107.402 -1.277 RESID 25 (G): C 175.925 175.925 176.431 -0.506 RESID 25 (G): CA 47.045 47.045 47.145 -0.100 RESID 25 (G): H 8.045 8.045 7.607 0.438 RESID 26 (V): N 120.744 120.744 122.284 -1.540 RESID 26 (V): HA 3.623 3.623 3.647 -0.024 RESID 26 (V): C 177.956 177.956 177.547 0.409 RESID 26 (V): CA 66.325 66.325 67.089 -0.764 RESID 26 (V): CB 31.580 31.580 31.263 0.317 RESID 26 (V): H 8.101 8.101 7.880 0.221 RESID 27 (H): N 115.112 115.112 119.552 -4.440 RESID 27 (H): HA 4.192 4.192 4.353 -0.161 RESID 27 (H): C 176.407 176.407 177.833 -1.426 RESID 27 (H): CA 59.524 59.524 59.668 -0.144 RESID 27 (H): CB 27.572 27.572 29.855 -2.283 RESID 27 (H): H 8.001 8.001 7.694 0.307 RESID 28 (R): N 119.052 119.052 119.135 -0.083 RESID 28 (R): HA 4.120 4.120 4.127 -0.007 RESID 28 (R): C 178.348 178.348 179.526 -1.178 RESID 28 (R): CA 59.076 59.076 58.955 0.121 RESID 28 (R): CB 29.761 29.761 29.999 -0.238 RESID 28 (R): H 8.082 8.082 7.649 0.433 RESID 29 (L): N 120.210 120.210 119.368 0.842 RESID 29 (L): HA 4.132 4.132 4.108 0.024 RESID 29 (L): C 179.126 179.126 178.104 1.022 RESID 29 (L): CA 57.425 57.425 57.366 0.059 RESID 29 (L): CB 42.057 42.057 41.897 0.160 RESID 29 (L): H 8.056 8.056 8.389 -0.333 RESID 30 (A): N 120.612 120.612 119.356 1.256 RESID 30 (A): HA 4.171 4.171 4.070 0.101 RESID 30 (A): C 178.288 178.288 178.662 -0.374 RESID 30 (A): CA 53.831 53.831 54.672 -0.841 RESID 30 (A): CB 17.870 17.870 18.133 -0.263 RESID 30 (A): H 8.231 8.231 7.737 0.494 RESID 31 (N): N 114.606 114.606 117.025 -2.419 RESID 31 (N): HA 4.756 4.756 4.716 0.040 RESID 31 (N): C 176.027 176.027 175.462 0.565 RESID 31 (N): CA 53.459 53.459 53.936 -0.477 RESID 31 (N): CB 38.974 38.974 40.339 -1.365 RESID 31 (N): H 7.807 7.807 7.769 0.038 RESID 32 (G): N 106.961 106.961 107.455 -0.494 RESID 32 (G): C 174.785 174.785 173.023 1.762 RESID 32 (G): CA 45.963 45.963 45.275 0.688 RESID 32 (G): H 8.037 8.037 7.529 0.508 RESID 33 (G): N 107.132 107.132 110.567 -3.435 RESID 33 (G): C 173.780 173.780 173.115 0.665 RESID 33 (G): CA 45.494 45.494 46.147 -0.653 RESID 33 (G): H 8.169 8.169 7.620 0.549 RESID 34 (N): N 116.979 116.979 119.637 -2.658 RESID 34 (N): HA 4.713 4.713 4.695 0.018 RESID 34 (N): C 175.053 175.053 176.409 -1.356 RESID 34 (N): CA 53.002 53.002 53.444 -0.442 RESID 34 (N): CB 38.808 38.808 39.783 -0.975 RESID 34 (N): H 7.772 7.772 8.741 -0.969 RESID 35 (G): N 106.851 106.851 108.436 -1.585 RESID 35 (G): C 173.217 173.217 174.206 -0.989 RESID 35 (G): CA 45.105 45.105 45.694 -0.589 RESID 35 (G): H 7.887 7.887 8.289 -0.402 RESID 36 (F): N 118.642 118.642 118.377 0.265 RESID 36 (F): HA 4.556 4.556 4.896 -0.340 RESID 36 (F): C 174.885 174.885 175.688 -0.803 RESID 36 (F): CA 57.973 57.973 57.840 0.133 RESID 36 (F): CB 39.520 39.520 39.905 -0.385 RESID 36 (F): H 7.565 7.565 8.111 -0.546 N HA C CA CB H RESID 3 (Y): -0.638 0.125 0.881 -0.270 1.140 -1.683 RESID 4 (G): 0.794 ----- -0.550 1.226 ----- -0.913 RESID 5 (N): -5.372 0.114 -0.110 0.207 -0.786 -0.992 RESID 6 (G): -0.341 ----- -0.479 0.493 ----- -0.399 RESID 7 (V): 3.609 -0.046 0.317 1.237 0.067 -0.266 RESID 8 (H): 1.392 0.262 -0.161 0.009 0.192 -0.568 RESID 9 (S): 0.436 0.134 -0.119 1.446 2.429 -0.061 RESID 10 (T): -1.184 0.250 -0.326 -1.660 0.667 -0.309 RESID 11 (K): 0.120 0.210 -1.376 -0.755 0.614 -0.170 RESID 12 (S): 0.173 0.074 0.934 0.166 -0.666 -0.284 RESID 13 (G): 1.161 ----- 1.298 1.265 ----- 0.901 RESID 14 (S): -5.127 0.503 -0.712 -1.408 0.348 -0.433 RESID 15 (S): 0.915 -0.042 -0.815 -0.253 0.543 -0.568 RESID 16 (V): 0.932 0.201 -0.827 -0.753 1.466 -0.447 RESID 17 (N): -0.563 0.288 -0.812 -1.605 0.173 0.622 RESID 18 (W): 1.241 0.018 -1.304 1.672 -0.351 1.186 RESID 19 (G): -0.591 ----- 0.921 0.589 ----- 0.216 RESID 20 (E): -0.678 0.094 -1.131 -0.385 -1.324 0.165 RESID 21 (A): 0.437 -0.044 0.274 0.499 -0.682 0.406 RESID 22 (F): 2.012 -0.145 0.032 0.102 0.557 1.160 RESID 23 (S): -1.734 -0.026 1.024 0.010 -0.107 -0.479 RESID 24 (A): 3.595 -0.161 0.418 0.678 -0.704 0.971 RESID 25 (G): -1.277 ----- -0.506 -0.100 ----- 0.438 RESID 26 (V): -1.540 -0.024 0.409 -0.764 0.317 0.221 RESID 27 (H): -4.440 -0.161 -1.426 -0.144 -2.283 0.307 RESID 28 (R): -0.083 -0.007 -1.178 0.121 -0.238 0.433 RESID 29 (L): 0.842 0.024 1.022 0.059 0.160 -0.333 RESID 30 (A): 1.256 0.101 -0.374 -0.841 -0.263 0.494 RESID 31 (N): -2.419 0.040 0.565 -0.477 -1.365 0.038 RESID 32 (G): -0.494 ----- 1.762 0.688 ----- 0.508 RESID 33 (G): -3.435 ----- 0.665 -0.653 ----- 0.549 RESID 34 (N): -2.658 0.018 -1.356 -0.442 -0.975 -0.969 RESID 35 (G): -1.585 ----- -0.989 -0.589 ----- -0.402 RESID 36 (F): 0.265 -0.340 -0.803 0.133 -0.385 -0.546 DATA CS_STAT_INFO N RMS: 2.279 ppm Count: 35 Average Difference: 0.273 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 43 Average Difference: -0.054 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 35 Average Difference: 0.134 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 35 Average Difference: -0.026 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 27 Average Difference: 0.070 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 35 Average Difference: -0.001 +/- 0.684 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 118.628 2.907 RESID 2 (Y): HA 4.601 4.601 4.603 -0.002 RESID 2 (Y): C 174.757 174.757 176.491 -1.734 RESID 2 (Y): CA 58.152 58.152 56.936 1.216 RESID 2 (Y): CB 38.953 38.953 37.887 1.066 RESID 2 (Y): H 8.168 8.168 7.052 1.116 RESID 3 (Y): N 122.158 122.158 119.267 2.891 RESID 3 (Y): HA 4.510 4.510 4.586 -0.076 RESID 3 (Y): C 175.668 175.668 175.814 -0.146 RESID 3 (Y): CA 58.044 58.044 60.177 -2.133 RESID 3 (Y): CB 38.872 38.872 38.963 -0.091 RESID 3 (Y): H 7.725 7.725 8.228 -0.503 RESID 4 (G): N 106.651 106.651 105.887 0.764 RESID 4 (G): C 173.486 173.486 173.656 -0.170 RESID 4 (G): CA 45.507 45.507 45.030 0.477 RESID 4 (G): H 6.904 6.904 7.665 -0.761 RESID 5 (N): N 116.578 116.578 117.074 -0.496 RESID 5 (N): HA 4.735 4.735 4.698 0.037 RESID 5 (N): C 175.955 175.955 174.660 1.295 RESID 5 (N): CA 53.578 53.578 53.103 0.475 RESID 5 (N): CB 38.360 38.360 37.914 0.445 RESID 5 (N): H 7.979 7.979 7.818 0.161 RESID 6 (G): N 107.525 107.525 106.474 1.051 RESID 6 (G): C 174.941 174.941 174.996 -0.055 RESID 6 (G): CA 45.910 45.910 45.270 0.640 RESID 6 (G): H 8.215 8.215 8.752 -0.537 RESID 7 (V): N 120.385 120.385 124.417 -4.032 RESID 7 (V): HA 3.903 3.903 3.850 0.053 RESID 7 (V): C 176.642 176.642 177.041 -0.399 RESID 7 (V): CA 64.618 64.618 63.929 0.688 RESID 7 (V): CB 31.977 31.977 31.899 0.078 RESID 7 (V): H 7.798 7.798 8.581 -0.783 RESID 8 (H): N 118.140 118.140 119.300 -1.160 RESID 8 (H): HA 4.664 4.664 4.611 0.053 RESID 8 (H): C 175.134 175.134 175.733 -0.599 RESID 8 (H): CA 56.636 56.636 57.767 -1.131 RESID 8 (H): CB 28.514 28.514 30.188 -1.674 RESID 8 (H): H 8.194 8.194 8.183 0.011 RESID 9 (S): N 114.728 114.728 114.487 0.241 RESID 9 (S): HA 4.498 4.498 4.677 -0.179 RESID 9 (S): C 175.246 175.246 174.990 0.256 RESID 9 (S): CA 59.526 59.526 57.956 1.570 RESID 9 (S): CB 63.756 63.756 63.719 0.037 RESID 9 (S): H 8.240 8.240 7.936 0.304 RESID 10 (T): N 114.697 114.697 121.033 -6.336 RESID 10 (T): HA 4.329 4.329 4.215 0.114 RESID 10 (T): C 175.749 175.749 175.962 -0.213 RESID 10 (T): CA 63.491 63.491 64.111 -0.620 RESID 10 (T): CB 69.651 69.651 68.589 1.062 RESID 10 (T): H 8.063 8.063 9.018 -0.955 RESID 11 (K): N 121.372 121.372 122.524 -1.152 RESID 11 (K): HA 4.276 4.276 4.094 0.182 RESID 11 (K): C 177.515 177.515 178.500 -0.985 RESID 11 (K): CA 57.803 57.803 58.133 -0.330 RESID 11 (K): CB 32.240 32.240 31.806 0.434 RESID 11 (K): H 8.190 8.190 7.685 0.505 RESID 12 (S): N 114.402 114.402 114.043 0.359 RESID 12 (S): HA 4.345 4.345 4.238 0.107 RESID 12 (S): C 175.615 175.615 174.930 0.685 RESID 12 (S): CA 59.910 59.910 60.198 -0.288 RESID 12 (S): CB 63.393 63.393 63.676 -0.283 RESID 12 (S): H 8.031 8.031 7.576 0.455 RESID 13 (G): N 109.228 109.228 109.377 -0.149 RESID 13 (G): C 174.852 174.852 173.992 0.860 RESID 13 (G): CA 46.158 46.158 44.830 1.328 RESID 13 (G): H 8.208 8.208 7.679 0.529 RESID 14 (S): N 114.471 114.471 117.126 -2.655 RESID 14 (S): HA 4.453 4.453 3.558 0.895 RESID 14 (S): C 175.138 175.138 175.699 -0.561 RESID 14 (S): CA 59.818 59.818 61.152 -1.334 RESID 14 (S): CB 63.627 63.627 63.162 0.465 RESID 14 (S): H 8.026 8.026 8.009 0.017 RESID 15 (S): N 116.552 116.552 117.927 -1.375 RESID 15 (S): HA 4.399 4.399 4.311 0.088 RESID 15 (S): C 175.227 175.227 176.054 -0.827 RESID 15 (S): CA 60.140 60.140 62.006 -1.866 RESID 15 (S): CB 63.421 63.421 62.582 0.839 RESID 15 (S): H 7.929 7.929 8.534 -0.605 RESID 16 (V): N 121.139 121.139 120.050 1.089 RESID 16 (V): HA 3.974 3.974 3.777 0.197 RESID 16 (V): C 176.534 176.534 177.732 -1.198 RESID 16 (V): CA 64.399 64.399 64.973 -0.574 RESID 16 (V): CB 32.340 32.340 30.997 1.343 RESID 16 (V): H 7.714 7.714 7.847 -0.133 RESID 17 (N): N 118.859 118.859 119.644 -0.785 RESID 17 (N): HA 4.671 4.671 4.338 0.333 RESID 17 (N): C 176.441 176.441 177.296 -0.855 RESID 17 (N): CA 54.677 54.677 55.500 -0.823 RESID 17 (N): CB 38.391 38.391 37.653 0.738 RESID 17 (N): H 7.911 7.911 8.073 -0.162 RESID 18 (W): N 120.726 120.726 120.277 0.449 RESID 18 (W): HA 4.433 4.433 4.004 0.429 RESID 18 (W): C 177.560 177.560 178.251 -0.691 RESID 18 (W): CA 60.377 60.377 59.190 1.187 RESID 18 (W): CB 29.033 29.033 28.616 0.417 RESID 18 (W): H 8.039 8.039 7.346 0.693 RESID 19 (G): N 105.364 105.364 106.202 -0.838 RESID 19 (G): C 176.892 176.892 176.132 0.760 RESID 19 (G): CA 47.179 47.179 47.297 -0.118 RESID 19 (G): H 8.296 8.296 7.934 0.362 RESID 20 (E): N 121.584 121.584 121.936 -0.352 RESID 20 (E): HA 4.114 4.114 4.075 0.039 RESID 20 (E): C 177.675 177.675 178.623 -0.948 RESID 20 (E): CA 58.951 58.951 59.015 -0.064 RESID 20 (E): CB 27.959 27.959 29.451 -1.492 RESID 20 (E): H 8.197 8.197 7.671 0.526 RESID 21 (A): N 122.398 122.398 122.546 -0.148 RESID 21 (A): HA 4.083 4.083 4.065 0.018 RESID 21 (A): C 180.474 180.474 180.290 0.184 RESID 21 (A): CA 55.353 55.353 54.945 0.408 RESID 21 (A): CB 17.498 17.498 18.238 -0.740 RESID 21 (A): H 8.009 8.009 7.522 0.487 RESID 22 (F): N 119.669 119.669 117.300 2.369 RESID 22 (F): HA 4.181 4.181 4.261 -0.080 RESID 22 (F): C 177.821 177.821 177.839 -0.018 RESID 22 (F): CA 60.999 60.999 58.809 2.190 RESID 22 (F): CB 39.069 39.069 37.846 1.223 RESID 22 (F): H 8.808 8.808 8.349 0.459 RESID 23 (S): N 113.323 113.323 116.007 -2.684 RESID 23 (S): HA 4.099 4.099 4.155 -0.056 RESID 23 (S): C 177.249 177.249 176.425 0.824 RESID 23 (S): CA 61.472 61.472 61.589 -0.117 RESID 23 (S): CB 62.959 62.959 62.907 0.052 RESID 23 (S): H 8.215 8.215 8.306 -0.091 RESID 24 (A): N 125.729 125.729 122.831 2.898 RESID 24 (A): HA 4.140 4.140 4.097 0.043 RESID 24 (A): C 180.096 180.096 179.462 0.634 RESID 24 (A): CA 55.575 55.575 54.649 0.926 RESID 24 (A): CB 17.472 17.472 18.316 -0.844 RESID 24 (A): H 8.438 8.438 7.689 0.749 RESID 25 (G): N 106.125 106.125 105.998 0.127 RESID 25 (G): C 175.925 175.925 175.847 0.078 RESID 25 (G): CA 47.045 47.045 46.070 0.975 RESID 25 (G): H 8.045 8.045 7.618 0.427 RESID 26 (V): N 120.744 120.744 122.865 -2.121 RESID 26 (V): HA 3.623 3.623 3.519 0.104 RESID 26 (V): C 177.956 177.956 177.460 0.496 RESID 26 (V): CA 66.325 66.325 67.582 -1.257 RESID 26 (V): CB 31.580 31.580 31.845 -0.265 RESID 26 (V): H 8.101 8.101 7.829 0.272 RESID 27 (H): N 115.112 115.112 118.340 -3.228 RESID 27 (H): HA 4.192 4.192 4.227 -0.035 RESID 27 (H): C 176.407 176.407 177.324 -0.917 RESID 27 (H): CA 59.524 59.524 58.831 0.693 RESID 27 (H): CB 27.572 27.572 30.115 -2.543 RESID 27 (H): H 8.001 8.001 7.912 0.089 RESID 28 (R): N 119.052 119.052 118.174 0.878 RESID 28 (R): HA 4.120 4.120 4.052 0.068 RESID 28 (R): C 178.348 178.348 179.203 -0.855 RESID 28 (R): CA 59.076 59.076 57.818 1.258 RESID 28 (R): CB 29.761 29.761 29.900 -0.139 RESID 28 (R): H 8.082 8.082 7.898 0.184 RESID 29 (L): N 120.210 120.210 119.178 1.032 RESID 29 (L): HA 4.132 4.132 4.174 -0.042 RESID 29 (L): C 179.126 179.126 179.116 0.010 RESID 29 (L): CA 57.425 57.425 57.421 0.004 RESID 29 (L): CB 42.057 42.057 41.342 0.715 RESID 29 (L): H 8.056 8.056 8.620 -0.564 RESID 30 (A): N 120.612 120.612 121.675 -1.063 RESID 30 (A): HA 4.171 4.171 4.228 -0.057 RESID 30 (A): C 178.288 178.288 179.053 -0.765 RESID 30 (A): CA 53.831 53.831 54.912 -1.081 RESID 30 (A): CB 17.870 17.870 18.246 -0.376 RESID 30 (A): H 8.231 8.231 7.955 0.276 RESID 31 (N): N 114.606 114.606 115.382 -0.776 RESID 31 (N): HA 4.756 4.756 4.746 0.010 RESID 31 (N): C 176.027 176.027 175.833 0.194 RESID 31 (N): CA 53.459 53.459 54.453 -0.994 RESID 31 (N): CB 38.974 38.974 39.528 -0.554 RESID 31 (N): H 7.807 7.807 7.962 -0.155 RESID 32 (G): N 106.961 106.961 105.800 1.161 RESID 32 (G): C 174.785 174.785 173.765 1.020 RESID 32 (G): CA 45.963 45.963 45.654 0.309 RESID 32 (G): H 8.037 8.037 7.680 0.357 RESID 33 (G): N 107.132 107.132 110.968 -3.836 RESID 33 (G): C 173.780 173.780 173.707 0.073 RESID 33 (G): CA 45.494 45.494 45.410 0.084 RESID 33 (G): H 8.169 8.169 8.032 0.137 RESID 34 (N): N 116.979 116.979 117.305 -0.326 RESID 34 (N): HA 4.713 4.713 4.599 0.114 RESID 34 (N): C 175.053 175.053 175.469 -0.416 RESID 34 (N): CA 53.002 53.002 53.137 -0.135 RESID 34 (N): CB 38.808 38.808 37.439 1.369 RESID 34 (N): H 7.772 7.772 8.291 -0.519 RESID 35 (G): N 106.851 106.851 106.502 0.349 RESID 35 (G): C 173.217 173.217 174.273 -1.056 RESID 35 (G): CA 45.105 45.105 46.765 -1.660 RESID 35 (G): H 7.887 7.887 8.501 -0.614 RESID 36 (F): N 118.642 118.642 119.004 -0.362 RESID 36 (F): HA 4.556 4.556 4.648 -0.092 RESID 36 (F): C 174.885 174.885 174.512 0.373 RESID 36 (F): CA 57.973 57.973 57.366 0.607 RESID 36 (F): CB 39.520 39.520 40.347 -0.827 RESID 36 (F): H 7.565 7.565 7.893 -0.328 N HA C CA CB H RESID 3 (Y): 2.891 -0.076 -0.146 -2.133 -0.091 -0.503 RESID 4 (G): 0.764 ----- -0.170 0.477 ----- -0.761 RESID 5 (N): -0.496 0.037 1.295 0.475 0.445 0.161 RESID 6 (G): 1.051 ----- -0.055 0.640 ----- -0.537 RESID 7 (V): -4.032 0.053 -0.399 0.688 0.078 -0.783 RESID 8 (H): -1.160 0.053 -0.599 -1.131 -1.674 0.011 RESID 9 (S): 0.241 -0.179 0.256 1.570 0.037 0.304 RESID 10 (T): -6.336 0.114 -0.213 -0.620 1.062 -0.955 RESID 11 (K): -1.152 0.182 -0.985 -0.330 0.434 0.505 RESID 12 (S): 0.359 0.107 0.685 -0.288 -0.283 0.455 RESID 13 (G): -0.149 ----- 0.860 1.328 ----- 0.529 RESID 14 (S): -2.655 0.895 -0.561 -1.334 0.465 0.017 RESID 15 (S): -1.375 0.088 -0.827 -1.866 0.839 -0.605 RESID 16 (V): 1.089 0.197 -1.198 -0.574 1.343 -0.133 RESID 17 (N): -0.785 0.333 -0.855 -0.823 0.738 -0.162 RESID 18 (W): 0.449 0.429 -0.691 1.187 0.417 0.693 RESID 19 (G): -0.838 ----- 0.760 -0.118 ----- 0.362 RESID 20 (E): -0.352 0.039 -0.948 -0.064 -1.492 0.526 RESID 21 (A): -0.148 0.018 0.184 0.408 -0.740 0.487 RESID 22 (F): 2.369 -0.080 -0.018 2.190 1.223 0.459 RESID 23 (S): -2.684 -0.056 0.824 -0.117 0.052 -0.091 RESID 24 (A): 2.898 0.043 0.634 0.926 -0.844 0.749 RESID 25 (G): 0.127 ----- 0.078 0.975 ----- 0.427 RESID 26 (V): -2.121 0.104 0.496 -1.257 -0.265 0.272 RESID 27 (H): -3.228 -0.035 -0.917 0.693 -2.543 0.089 RESID 28 (R): 0.878 0.068 -0.855 1.258 -0.139 0.184 RESID 29 (L): 1.032 -0.042 0.010 0.004 0.715 -0.564 RESID 30 (A): -1.063 -0.057 -0.765 -1.081 -0.376 0.276 RESID 31 (N): -0.776 0.010 0.194 -0.994 -0.554 -0.155 RESID 32 (G): 1.161 ----- 1.020 0.309 ----- 0.357 RESID 33 (G): -3.836 ----- 0.073 0.084 ----- 0.137 RESID 34 (N): -0.326 0.114 -0.416 -0.135 1.369 -0.519 RESID 35 (G): 0.349 ----- -1.056 -1.660 ----- -0.614 RESID 36 (F): -0.362 -0.092 0.373 0.607 -0.827 -0.328 DATA CS_STAT_INFO N RMS: 2.042 ppm Count: 35 Average Difference: 0.437 +/- 2.024 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 43 Average Difference: -0.028 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.731 ppm Count: 35 Average Difference: 0.162 +/- 0.723 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 35 Average Difference: -0.015 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 27 Average Difference: -0.017 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 35 Average Difference: -0.040 +/- 0.504 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 119.396 2.139 RESID 2 (Y): HA 4.601 4.601 4.264 0.337 RESID 2 (Y): C 174.757 174.757 175.991 -1.234 RESID 2 (Y): CA 58.152 58.152 57.380 0.772 RESID 2 (Y): CB 38.953 38.953 38.865 0.087 RESID 2 (Y): H 8.168 8.168 7.557 0.611 RESID 3 (Y): N 122.158 122.158 122.081 0.077 RESID 3 (Y): HA 4.510 4.510 4.017 0.493 RESID 3 (Y): C 175.668 175.668 174.935 0.733 RESID 3 (Y): CA 58.044 58.044 57.374 0.670 RESID 3 (Y): CB 38.872 38.872 37.033 1.839 RESID 3 (Y): H 7.725 7.725 8.825 -1.100 RESID 4 (G): N 106.651 106.651 114.479 -7.828 RESID 4 (G): C 173.486 173.486 173.292 0.194 RESID 4 (G): CA 45.507 45.507 44.797 0.709 RESID 4 (G): H 6.904 6.904 7.046 -0.142 RESID 5 (N): N 116.578 116.578 119.539 -2.961 RESID 5 (N): HA 4.735 4.735 5.080 -0.345 RESID 5 (N): C 175.955 175.955 173.146 2.809 RESID 5 (N): CA 53.578 53.578 53.511 0.067 RESID 5 (N): CB 38.360 38.360 41.738 -3.378 RESID 5 (N): H 7.979 7.979 7.552 0.427 RESID 6 (G): N 107.525 107.525 108.912 -1.387 RESID 6 (G): C 174.941 174.941 173.595 1.346 RESID 6 (G): CA 45.910 45.910 44.578 1.332 RESID 6 (G): H 8.215 8.215 8.589 -0.374 RESID 7 (V): N 120.385 120.385 118.827 1.558 RESID 7 (V): HA 3.903 3.903 4.031 -0.128 RESID 7 (V): C 176.642 176.642 175.738 0.904 RESID 7 (V): CA 64.618 64.618 62.467 2.151 RESID 7 (V): CB 31.977 31.977 32.188 -0.211 RESID 7 (V): H 7.798 7.798 8.369 -0.571 RESID 8 (H): N 118.140 118.140 119.387 -1.247 RESID 8 (H): HA 4.664 4.664 4.592 0.072 RESID 8 (H): C 175.134 175.134 174.164 0.970 RESID 8 (H): CA 56.636 56.636 55.626 1.010 RESID 8 (H): CB 28.514 28.514 30.355 -1.841 RESID 8 (H): H 8.194 8.194 7.863 0.331 RESID 9 (S): N 114.728 114.728 117.194 -2.466 RESID 9 (S): HA 4.498 4.498 4.510 -0.012 RESID 9 (S): C 175.246 175.246 176.033 -0.787 RESID 9 (S): CA 59.526 59.526 58.499 1.027 RESID 9 (S): CB 63.756 63.756 64.189 -0.433 RESID 9 (S): H 8.240 8.240 8.516 -0.276 RESID 10 (T): N 114.697 114.697 116.891 -2.194 RESID 10 (T): HA 4.329 4.329 4.008 0.321 RESID 10 (T): C 175.749 175.749 176.263 -0.514 RESID 10 (T): CA 63.491 63.491 64.569 -1.078 RESID 10 (T): CB 69.651 69.651 69.027 0.624 RESID 10 (T): H 8.063 8.063 8.511 -0.448 RESID 11 (K): N 121.372 121.372 121.339 0.033 RESID 11 (K): HA 4.276 4.276 4.065 0.211 RESID 11 (K): C 177.515 177.515 178.549 -1.034 RESID 11 (K): CA 57.803 57.803 58.808 -1.005 RESID 11 (K): CB 32.240 32.240 32.165 0.075 RESID 11 (K): H 8.190 8.190 8.360 -0.170 RESID 12 (S): N 114.402 114.402 113.751 0.651 RESID 12 (S): HA 4.345 4.345 4.259 0.086 RESID 12 (S): C 175.615 175.615 174.686 0.929 RESID 12 (S): CA 59.910 59.910 59.969 -0.059 RESID 12 (S): CB 63.393 63.393 63.891 -0.498 RESID 12 (S): H 8.031 8.031 7.838 0.193 RESID 13 (G): N 109.228 109.228 108.472 0.756 RESID 13 (G): C 174.852 174.852 173.651 1.201 RESID 13 (G): CA 46.158 46.158 44.577 1.581 RESID 13 (G): H 8.208 8.208 7.358 0.850 RESID 14 (S): N 114.471 114.471 119.701 -5.230 RESID 14 (S): HA 4.453 4.453 3.990 0.463 RESID 14 (S): C 175.138 175.138 175.671 -0.533 RESID 14 (S): CA 59.818 59.818 60.903 -1.085 RESID 14 (S): CB 63.627 63.627 63.070 0.557 RESID 14 (S): H 8.026 8.026 8.587 -0.561 RESID 15 (S): N 116.552 116.552 116.330 0.222 RESID 15 (S): HA 4.399 4.399 4.571 -0.172 RESID 15 (S): C 175.227 175.227 176.588 -1.361 RESID 15 (S): CA 60.140 60.140 60.888 -0.748 RESID 15 (S): CB 63.421 63.421 62.892 0.529 RESID 15 (S): H 7.929 7.929 8.257 -0.328 RESID 16 (V): N 121.139 121.139 120.774 0.365 RESID 16 (V): HA 3.974 3.974 3.719 0.255 RESID 16 (V): C 176.534 176.534 177.395 -0.861 RESID 16 (V): CA 64.399 64.399 65.143 -0.744 RESID 16 (V): CB 32.340 32.340 31.461 0.879 RESID 16 (V): H 7.714 7.714 7.963 -0.249 RESID 17 (N): N 118.859 118.859 118.969 -0.110 RESID 17 (N): HA 4.671 4.671 4.621 0.050 RESID 17 (N): C 176.441 176.441 176.925 -0.484 RESID 17 (N): CA 54.677 54.677 55.049 -0.372 RESID 17 (N): CB 38.391 38.391 37.853 0.538 RESID 17 (N): H 7.911 7.911 7.375 0.536 RESID 18 (W): N 120.726 120.726 119.773 0.953 RESID 18 (W): HA 4.433 4.433 4.466 -0.033 RESID 18 (W): C 177.560 177.560 179.151 -1.591 RESID 18 (W): CA 60.377 60.377 59.152 1.225 RESID 18 (W): CB 29.033 29.033 29.116 -0.083 RESID 18 (W): H 8.039 8.039 6.892 1.147 RESID 19 (G): N 105.364 105.364 105.280 0.084 RESID 19 (G): C 176.892 176.892 176.101 0.791 RESID 19 (G): CA 47.179 47.179 47.079 0.100 RESID 19 (G): H 8.296 8.296 8.228 0.068 RESID 20 (E): N 121.584 121.584 121.568 0.016 RESID 20 (E): HA 4.114 4.114 4.036 0.078 RESID 20 (E): C 177.675 177.675 178.795 -1.120 RESID 20 (E): CA 58.951 58.951 58.825 0.126 RESID 20 (E): CB 27.959 27.959 29.490 -1.531 RESID 20 (E): H 8.197 8.197 7.808 0.389 RESID 21 (A): N 122.398 122.398 122.869 -0.471 RESID 21 (A): HA 4.083 4.083 4.059 0.024 RESID 21 (A): C 180.474 180.474 179.748 0.726 RESID 21 (A): CA 55.353 55.353 54.822 0.531 RESID 21 (A): CB 17.498 17.498 18.088 -0.590 RESID 21 (A): H 8.009 8.009 7.592 0.417 RESID 22 (F): N 119.669 119.669 116.985 2.684 RESID 22 (F): HA 4.181 4.181 4.188 -0.007 RESID 22 (F): C 177.821 177.821 177.937 -0.116 RESID 22 (F): CA 60.999 60.999 61.317 -0.318 RESID 22 (F): CB 39.069 39.069 38.568 0.501 RESID 22 (F): H 8.808 8.808 7.647 1.161 RESID 23 (S): N 113.323 113.323 115.391 -2.068 RESID 23 (S): HA 4.099 4.099 4.033 0.066 RESID 23 (S): C 177.249 177.249 176.397 0.852 RESID 23 (S): CA 61.472 61.472 61.847 -0.375 RESID 23 (S): CB 62.959 62.959 63.208 -0.249 RESID 23 (S): H 8.215 8.215 8.498 -0.283 RESID 24 (A): N 125.729 125.729 121.255 4.474 RESID 24 (A): HA 4.140 4.140 4.106 0.034 RESID 24 (A): C 180.096 180.096 179.834 0.262 RESID 24 (A): CA 55.575 55.575 54.396 1.179 RESID 24 (A): CB 17.472 17.472 18.361 -0.889 RESID 24 (A): H 8.438 8.438 7.713 0.725 RESID 25 (G): N 106.125 106.125 106.415 -0.290 RESID 25 (G): C 175.925 175.925 176.164 -0.239 RESID 25 (G): CA 47.045 47.045 46.521 0.524 RESID 25 (G): H 8.045 8.045 7.959 0.086 RESID 26 (V): N 120.744 120.744 122.166 -1.422 RESID 26 (V): HA 3.623 3.623 3.687 -0.064 RESID 26 (V): C 177.956 177.956 176.841 1.115 RESID 26 (V): CA 66.325 66.325 65.522 0.803 RESID 26 (V): CB 31.580 31.580 30.939 0.641 RESID 26 (V): H 8.101 8.101 7.372 0.729 RESID 27 (H): N 115.112 115.112 118.540 -3.428 RESID 27 (H): HA 4.192 4.192 4.164 0.028 RESID 27 (H): C 176.407 176.407 177.347 -0.940 RESID 27 (H): CA 59.524 59.524 58.287 1.237 RESID 27 (H): CB 27.572 27.572 30.118 -2.546 RESID 27 (H): H 8.001 8.001 7.496 0.505 RESID 28 (R): N 119.052 119.052 118.853 0.199 RESID 28 (R): HA 4.120 4.120 4.103 0.017 RESID 28 (R): C 178.348 178.348 178.390 -0.042 RESID 28 (R): CA 59.076 59.076 57.654 1.422 RESID 28 (R): CB 29.761 29.761 29.614 0.147 RESID 28 (R): H 8.082 8.082 8.029 0.053 RESID 29 (L): N 120.210 120.210 119.964 0.246 RESID 29 (L): HA 4.132 4.132 4.116 0.016 RESID 29 (L): C 179.126 179.126 179.210 -0.084 RESID 29 (L): CA 57.425 57.425 57.856 -0.431 RESID 29 (L): CB 42.057 42.057 40.852 1.206 RESID 29 (L): H 8.056 8.056 7.315 0.741 RESID 30 (A): N 120.612 120.612 119.062 1.550 RESID 30 (A): HA 4.171 4.171 3.967 0.204 RESID 30 (A): C 178.288 178.288 178.171 0.117 RESID 30 (A): CA 53.831 53.831 54.393 -0.562 RESID 30 (A): CB 17.870 17.870 18.428 -0.558 RESID 30 (A): H 8.231 8.231 7.545 0.686 RESID 31 (N): N 114.606 114.606 116.478 -1.872 RESID 31 (N): HA 4.756 4.756 4.636 0.120 RESID 31 (N): C 176.027 176.027 175.896 0.131 RESID 31 (N): CA 53.459 53.459 54.565 -1.106 RESID 31 (N): CB 38.974 38.974 39.669 -0.695 RESID 31 (N): H 7.807 7.807 7.790 0.017 RESID 32 (G): N 106.961 106.961 107.817 -0.856 RESID 32 (G): C 174.785 174.785 174.465 0.320 RESID 32 (G): CA 45.963 45.963 45.093 0.870 RESID 32 (G): H 8.037 8.037 7.747 0.290 RESID 33 (G): N 107.132 107.132 109.111 -1.979 RESID 33 (G): C 173.780 173.780 174.214 -0.434 RESID 33 (G): CA 45.494 45.494 44.699 0.795 RESID 33 (G): H 8.169 8.169 8.195 -0.026 RESID 34 (N): N 116.979 116.979 116.548 0.431 RESID 34 (N): HA 4.713 4.713 4.431 0.282 RESID 34 (N): C 175.053 175.053 175.430 -0.377 RESID 34 (N): CA 53.002 53.002 54.478 -1.476 RESID 34 (N): CB 38.808 38.808 39.040 -0.232 RESID 34 (N): H 7.772 7.772 8.358 -0.586 RESID 35 (G): N 106.851 106.851 104.422 2.429 RESID 35 (G): C 173.217 173.217 173.552 -0.335 RESID 35 (G): CA 45.105 45.105 45.153 -0.048 RESID 35 (G): H 7.887 7.887 7.582 0.305 RESID 36 (F): N 118.642 118.642 118.114 0.528 RESID 36 (F): HA 4.556 4.556 4.674 -0.118 RESID 36 (F): C 174.885 174.885 175.406 -0.521 RESID 36 (F): CA 57.973 57.973 57.517 0.457 RESID 36 (F): CB 39.520 39.520 39.465 0.055 RESID 36 (F): H 7.565 7.565 7.031 0.534 N HA C CA CB H RESID 3 (Y): 0.077 0.493 0.733 0.670 1.839 -1.100 RESID 4 (G): -7.828 ----- 0.194 0.709 ----- -0.142 RESID 5 (N): -2.961 -0.345 2.809 0.067 -3.378 0.427 RESID 6 (G): -1.387 ----- 1.346 1.332 ----- -0.374 RESID 7 (V): 1.558 -0.128 0.904 2.151 -0.211 -0.571 RESID 8 (H): -1.247 0.072 0.970 1.010 -1.841 0.331 RESID 9 (S): -2.466 -0.012 -0.787 1.027 -0.433 -0.276 RESID 10 (T): -2.194 0.321 -0.514 -1.078 0.624 -0.448 RESID 11 (K): 0.033 0.211 -1.034 -1.005 0.075 -0.170 RESID 12 (S): 0.651 0.086 0.929 -0.059 -0.498 0.193 RESID 13 (G): 0.756 ----- 1.201 1.581 ----- 0.850 RESID 14 (S): -5.230 0.463 -0.533 -1.085 0.557 -0.561 RESID 15 (S): 0.222 -0.172 -1.361 -0.748 0.529 -0.328 RESID 16 (V): 0.365 0.255 -0.861 -0.744 0.879 -0.249 RESID 17 (N): -0.110 0.050 -0.484 -0.372 0.538 0.536 RESID 18 (W): 0.953 -0.033 -1.591 1.225 -0.083 1.147 RESID 19 (G): 0.084 ----- 0.791 0.100 ----- 0.068 RESID 20 (E): 0.016 0.078 -1.120 0.126 -1.531 0.389 RESID 21 (A): -0.471 0.024 0.726 0.531 -0.590 0.417 RESID 22 (F): 2.684 -0.007 -0.116 -0.318 0.501 1.161 RESID 23 (S): -2.068 0.066 0.852 -0.375 -0.249 -0.283 RESID 24 (A): 4.474 0.034 0.262 1.179 -0.889 0.725 RESID 25 (G): -0.290 ----- -0.239 0.524 ----- 0.086 RESID 26 (V): -1.422 -0.064 1.115 0.803 0.641 0.729 RESID 27 (H): -3.428 0.028 -0.940 1.237 -2.546 0.505 RESID 28 (R): 0.199 0.017 -0.042 1.422 0.147 0.053 RESID 29 (L): 0.246 0.016 -0.084 -0.431 1.206 0.741 RESID 30 (A): 1.550 0.204 0.117 -0.562 -0.558 0.686 RESID 31 (N): -1.872 0.120 0.131 -1.106 -0.695 0.017 RESID 32 (G): -0.856 ----- 0.320 0.870 ----- 0.290 RESID 33 (G): -1.979 ----- -0.434 0.795 ----- -0.026 RESID 34 (N): 0.431 0.282 -0.377 -1.476 -0.232 -0.586 RESID 35 (G): 2.429 ----- -0.335 -0.048 ----- 0.305 RESID 36 (F): 0.528 -0.118 -0.521 0.457 0.055 0.534 DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 35 Average Difference: 0.469 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 43 Average Difference: -0.033 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 35 Average Difference: -0.023 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 35 Average Difference: -0.262 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 27 Average Difference: 0.224 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 35 Average Difference: -0.162 +/- 0.529 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 120.269 1.266 RESID 2 (Y): HA 4.601 4.601 4.477 0.124 RESID 2 (Y): C 174.757 174.757 175.523 -0.766 RESID 2 (Y): CA 58.152 58.152 57.272 0.880 RESID 2 (Y): CB 38.953 38.953 38.941 0.012 RESID 2 (Y): H 8.168 8.168 8.270 -0.102 RESID 3 (Y): N 122.158 122.158 121.975 0.183 RESID 3 (Y): HA 4.510 4.510 4.318 0.192 RESID 3 (Y): C 175.668 175.668 175.376 0.292 RESID 3 (Y): CA 58.044 58.044 57.525 0.519 RESID 3 (Y): CB 38.872 38.872 38.375 0.497 RESID 3 (Y): H 7.725 7.725 8.252 -0.527 RESID 4 (G): N 106.651 106.651 108.229 -1.578 RESID 4 (G): C 173.486 173.486 172.953 0.533 RESID 4 (G): CA 45.507 45.507 45.198 0.309 RESID 4 (G): H 6.904 6.904 8.028 -1.124 RESID 5 (N): N 116.578 116.578 119.663 -3.085 RESID 5 (N): HA 4.735 4.735 3.633 1.102 RESID 5 (N): C 175.955 175.955 174.618 1.337 RESID 5 (N): CA 53.578 53.578 52.785 0.793 RESID 5 (N): CB 38.360 38.360 37.652 0.708 RESID 5 (N): H 7.979 7.979 7.963 0.016 RESID 6 (G): N 107.525 107.525 112.532 -5.007 RESID 6 (G): C 174.941 174.941 174.773 0.168 RESID 6 (G): CA 45.910 45.910 46.005 -0.095 RESID 6 (G): H 8.215 8.215 7.951 0.264 RESID 7 (V): N 120.385 120.385 120.750 -0.365 RESID 7 (V): HA 3.903 3.903 4.000 -0.097 RESID 7 (V): C 176.642 176.642 176.298 0.344 RESID 7 (V): CA 64.618 64.618 63.068 1.550 RESID 7 (V): CB 31.977 31.977 31.761 0.216 RESID 7 (V): H 7.798 7.798 8.370 -0.572 RESID 8 (H): N 118.140 118.140 114.897 3.243 RESID 8 (H): HA 4.664 4.664 4.515 0.149 RESID 8 (H): C 175.134 175.134 175.602 -0.468 RESID 8 (H): CA 56.636 56.636 56.621 0.015 RESID 8 (H): CB 28.514 28.514 28.048 0.466 RESID 8 (H): H 8.194 8.194 9.095 -0.901 RESID 9 (S): N 114.728 114.728 114.427 0.301 RESID 9 (S): HA 4.498 4.498 4.376 0.122 RESID 9 (S): C 175.246 175.246 174.819 0.427 RESID 9 (S): CA 59.526 59.526 59.252 0.274 RESID 9 (S): CB 63.756 63.756 61.559 2.197 RESID 9 (S): H 8.240 8.240 8.372 -0.132 RESID 10 (T): N 114.697 114.697 117.425 -2.728 RESID 10 (T): HA 4.329 4.329 4.005 0.324 RESID 10 (T): C 175.749 175.749 175.947 -0.198 RESID 10 (T): CA 63.491 63.491 65.297 -1.806 RESID 10 (T): CB 69.651 69.651 68.828 0.823 RESID 10 (T): H 8.063 8.063 8.407 -0.344 RESID 11 (K): N 121.372 121.372 119.659 1.713 RESID 11 (K): HA 4.276 4.276 4.047 0.229 RESID 11 (K): C 177.515 177.515 178.117 -0.602 RESID 11 (K): CA 57.803 57.803 58.703 -0.900 RESID 11 (K): CB 32.240 32.240 31.767 0.473 RESID 11 (K): H 8.190 8.190 8.476 -0.286 RESID 12 (S): N 114.402 114.402 114.047 0.355 RESID 12 (S): HA 4.345 4.345 4.291 0.054 RESID 12 (S): C 175.615 175.615 174.775 0.840 RESID 12 (S): CA 59.910 59.910 58.444 1.466 RESID 12 (S): CB 63.393 63.393 63.739 -0.346 RESID 12 (S): H 8.031 8.031 7.769 0.262 RESID 13 (G): N 109.228 109.228 110.629 -1.401 RESID 13 (G): C 174.852 174.852 174.053 0.799 RESID 13 (G): CA 46.158 46.158 44.688 1.470 RESID 13 (G): H 8.208 8.208 7.174 1.034 RESID 14 (S): N 114.471 114.471 120.728 -6.257 RESID 14 (S): HA 4.453 4.453 3.839 0.614 RESID 14 (S): C 175.138 175.138 175.862 -0.724 RESID 14 (S): CA 59.818 59.818 61.251 -1.433 RESID 14 (S): CB 63.627 63.627 63.369 0.258 RESID 14 (S): H 8.026 8.026 8.221 -0.195 RESID 15 (S): N 116.552 116.552 117.184 -0.632 RESID 15 (S): HA 4.399 4.399 4.427 -0.028 RESID 15 (S): C 175.227 175.227 175.632 -0.405 RESID 15 (S): CA 60.140 60.140 61.111 -0.971 RESID 15 (S): CB 63.421 63.421 62.975 0.446 RESID 15 (S): H 7.929 7.929 8.532 -0.603 RESID 16 (V): N 121.139 121.139 119.577 1.562 RESID 16 (V): HA 3.974 3.974 3.729 0.245 RESID 16 (V): C 176.534 176.534 177.771 -1.237 RESID 16 (V): CA 64.399 64.399 65.551 -1.152 RESID 16 (V): CB 32.340 32.340 31.426 0.914 RESID 16 (V): H 7.714 7.714 7.884 -0.170 RESID 17 (N): N 118.859 118.859 118.590 0.269 RESID 17 (N): HA 4.671 4.671 4.321 0.350 RESID 17 (N): C 176.441 176.441 177.126 -0.685 RESID 17 (N): CA 54.677 54.677 55.688 -1.012 RESID 17 (N): CB 38.391 38.391 38.108 0.284 RESID 17 (N): H 7.911 7.911 7.721 0.190 RESID 18 (W): N 120.726 120.726 119.693 1.033 RESID 18 (W): HA 4.433 4.433 3.899 0.534 RESID 18 (W): C 177.560 177.560 178.354 -0.794 RESID 18 (W): CA 60.377 60.377 58.718 1.659 RESID 18 (W): CB 29.033 29.033 28.563 0.470 RESID 18 (W): H 8.039 8.039 7.205 0.834 RESID 19 (G): N 105.364 105.364 105.879 -0.515 RESID 19 (G): C 176.892 176.892 176.064 0.828 RESID 19 (G): CA 47.179 47.179 47.228 -0.049 RESID 19 (G): H 8.296 8.296 8.198 0.098 RESID 20 (E): N 121.584 121.584 121.795 -0.211 RESID 20 (E): HA 4.114 4.114 4.017 0.097 RESID 20 (E): C 177.675 177.675 178.862 -1.187 RESID 20 (E): CA 58.951 58.951 59.165 -0.214 RESID 20 (E): CB 27.959 27.959 29.356 -1.397 RESID 20 (E): H 8.197 8.197 7.600 0.597 RESID 21 (A): N 122.398 122.398 122.791 -0.393 RESID 21 (A): HA 4.083 4.083 4.075 0.008 RESID 21 (A): C 180.474 180.474 179.952 0.522 RESID 21 (A): CA 55.353 55.353 55.085 0.268 RESID 21 (A): CB 17.498 17.498 18.162 -0.664 RESID 21 (A): H 8.009 8.009 7.598 0.411 RESID 22 (F): N 119.669 119.669 116.779 2.890 RESID 22 (F): HA 4.181 4.181 4.244 -0.063 RESID 22 (F): C 177.821 177.821 178.089 -0.268 RESID 22 (F): CA 60.999 60.999 58.714 2.285 RESID 22 (F): CB 39.069 39.069 37.996 1.073 RESID 22 (F): H 8.808 8.808 7.819 0.989 RESID 23 (S): N 113.323 113.323 115.691 -2.368 RESID 23 (S): HA 4.099 4.099 4.054 0.045 RESID 23 (S): C 177.249 177.249 176.479 0.770 RESID 23 (S): CA 61.472 61.472 61.782 -0.310 RESID 23 (S): CB 62.959 62.959 63.077 -0.118 RESID 23 (S): H 8.215 8.215 8.631 -0.416 RESID 24 (A): N 125.729 125.729 123.942 1.787 RESID 24 (A): HA 4.140 4.140 4.065 0.075 RESID 24 (A): C 180.096 180.096 179.380 0.716 RESID 24 (A): CA 55.575 55.575 55.077 0.498 RESID 24 (A): CB 17.472 17.472 18.212 -0.740 RESID 24 (A): H 8.438 8.438 7.729 0.709 RESID 25 (G): N 106.125 106.125 106.791 -0.666 RESID 25 (G): C 175.925 175.925 176.348 -0.423 RESID 25 (G): CA 47.045 47.045 47.297 -0.252 RESID 25 (G): H 8.045 8.045 7.720 0.325 RESID 26 (V): N 120.744 120.744 122.066 -1.322 RESID 26 (V): HA 3.623 3.623 3.645 -0.022 RESID 26 (V): C 177.956 177.956 177.711 0.245 RESID 26 (V): CA 66.325 66.325 66.995 -0.670 RESID 26 (V): CB 31.580 31.580 31.101 0.479 RESID 26 (V): H 8.101 8.101 7.523 0.578 RESID 27 (H): N 115.112 115.112 119.319 -4.207 RESID 27 (H): HA 4.192 4.192 4.162 0.030 RESID 27 (H): C 176.407 176.407 177.810 -1.403 RESID 27 (H): CA 59.524 59.524 59.242 0.282 RESID 27 (H): CB 27.572 27.572 30.303 -2.731 RESID 27 (H): H 8.001 8.001 7.715 0.286 RESID 28 (R): N 119.052 119.052 118.400 0.652 RESID 28 (R): HA 4.120 4.120 3.974 0.146 RESID 28 (R): C 178.348 178.348 178.845 -0.497 RESID 28 (R): CA 59.076 59.076 58.742 0.334 RESID 28 (R): CB 29.761 29.761 29.922 -0.162 RESID 28 (R): H 8.082 8.082 8.337 -0.255 RESID 29 (L): N 120.210 120.210 119.477 0.733 RESID 29 (L): HA 4.132 4.132 4.133 -0.001 RESID 29 (L): C 179.126 179.126 179.243 -0.117 RESID 29 (L): CA 57.425 57.425 57.432 -0.007 RESID 29 (L): CB 42.057 42.057 41.603 0.454 RESID 29 (L): H 8.056 8.056 8.404 -0.348 RESID 30 (A): N 120.612 120.612 121.347 -0.735 RESID 30 (A): HA 4.171 4.171 4.120 0.051 RESID 30 (A): C 178.288 178.288 178.472 -0.184 RESID 30 (A): CA 53.831 53.831 54.826 -0.995 RESID 30 (A): CB 17.870 17.870 18.515 -0.645 RESID 30 (A): H 8.231 8.231 7.618 0.613 RESID 31 (N): N 114.606 114.606 116.142 -1.536 RESID 31 (N): HA 4.756 4.756 4.672 0.084 RESID 31 (N): C 176.027 176.027 176.854 -0.827 RESID 31 (N): CA 53.459 53.459 54.261 -0.802 RESID 31 (N): CB 38.974 38.974 39.311 -0.337 RESID 31 (N): H 7.807 7.807 7.770 0.037 RESID 32 (G): N 106.961 106.961 108.118 -1.157 RESID 32 (G): C 174.785 174.785 174.790 -0.005 RESID 32 (G): CA 45.963 45.963 45.780 0.183 RESID 32 (G): H 8.037 8.037 8.359 -0.322 RESID 33 (G): N 107.132 107.132 109.716 -2.584 RESID 33 (G): C 173.780 173.780 174.122 -0.342 RESID 33 (G): CA 45.494 45.494 45.190 0.304 RESID 33 (G): H 8.169 8.169 8.591 -0.422 RESID 34 (N): N 116.979 116.979 119.693 -2.714 RESID 34 (N): HA 4.713 4.713 4.862 -0.149 RESID 34 (N): C 175.053 175.053 174.495 0.558 RESID 34 (N): CA 53.002 53.002 53.262 -0.260 RESID 34 (N): CB 38.808 38.808 40.858 -2.050 RESID 34 (N): H 7.772 7.772 8.300 -0.528 RESID 35 (G): N 106.851 106.851 109.815 -2.964 RESID 35 (G): C 173.217 173.217 174.385 -1.168 RESID 35 (G): CA 45.105 45.105 44.729 0.376 RESID 35 (G): H 7.887 7.887 8.431 -0.544 RESID 36 (F): N 118.642 118.642 119.251 -0.609 RESID 36 (F): HA 4.556 4.556 4.836 -0.280 RESID 36 (F): C 174.885 174.885 175.382 -0.497 RESID 36 (F): CA 57.973 57.973 55.320 2.653 RESID 36 (F): CB 39.520 39.520 39.174 0.346 RESID 36 (F): H 7.565 7.565 7.454 0.111 N HA C CA CB H RESID 3 (Y): 0.183 0.192 0.292 0.519 0.497 -0.527 RESID 4 (G): -1.578 ----- 0.533 0.309 ----- -1.124 RESID 5 (N): -3.085 1.102 1.337 0.793 0.708 0.016 RESID 6 (G): -5.007 ----- 0.168 -0.095 ----- 0.264 RESID 7 (V): -0.365 -0.097 0.344 1.550 0.216 -0.572 RESID 8 (H): 3.243 0.149 -0.468 0.015 0.466 -0.901 RESID 9 (S): 0.301 0.122 0.427 0.274 2.197 -0.132 RESID 10 (T): -2.728 0.324 -0.198 -1.806 0.823 -0.344 RESID 11 (K): 1.713 0.229 -0.602 -0.900 0.473 -0.286 RESID 12 (S): 0.355 0.054 0.840 1.466 -0.346 0.262 RESID 13 (G): -1.401 ----- 0.799 1.470 ----- 1.034 RESID 14 (S): -6.257 0.614 -0.724 -1.433 0.258 -0.195 RESID 15 (S): -0.632 -0.028 -0.405 -0.971 0.446 -0.603 RESID 16 (V): 1.562 0.245 -1.237 -1.152 0.914 -0.170 RESID 17 (N): 0.269 0.350 -0.685 -1.012 0.284 0.190 RESID 18 (W): 1.033 0.534 -0.794 1.659 0.470 0.834 RESID 19 (G): -0.515 ----- 0.828 -0.049 ----- 0.098 RESID 20 (E): -0.211 0.097 -1.187 -0.214 -1.397 0.597 RESID 21 (A): -0.393 0.008 0.522 0.268 -0.664 0.411 RESID 22 (F): 2.890 -0.063 -0.268 2.285 1.073 0.989 RESID 23 (S): -2.368 0.045 0.770 -0.310 -0.118 -0.416 RESID 24 (A): 1.787 0.075 0.716 0.498 -0.740 0.709 RESID 25 (G): -0.666 ----- -0.423 -0.252 ----- 0.325 RESID 26 (V): -1.322 -0.022 0.245 -0.670 0.479 0.578 RESID 27 (H): -4.207 0.030 -1.403 0.282 -2.731 0.286 RESID 28 (R): 0.652 0.146 -0.497 0.334 -0.162 -0.255 RESID 29 (L): 0.733 -0.001 -0.117 -0.007 0.454 -0.348 RESID 30 (A): -0.735 0.051 -0.184 -0.995 -0.645 0.613 RESID 31 (N): -1.536 0.084 -0.827 -0.802 -0.337 0.037 RESID 32 (G): -1.157 ----- -0.005 0.183 ----- -0.322 RESID 33 (G): -2.584 ----- -0.342 0.304 ----- -0.422 RESID 34 (N): -2.714 -0.149 0.558 -0.260 -2.050 -0.528 RESID 35 (G): -2.964 ----- -1.168 0.376 ----- -0.544 RESID 36 (F): -0.609 -0.280 -0.497 2.653 0.346 0.111 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 35 Average Difference: 0.773 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 43 Average Difference: -0.052 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.699 ppm Count: 35 Average Difference: 0.126 +/- 0.698 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 35 Average Difference: -0.148 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 27 Average Difference: -0.034 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 35 Average Difference: 0.013 +/- 0.526 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 119.718 1.817 RESID 2 (Y): HA 4.601 4.601 4.546 0.055 RESID 2 (Y): C 174.757 174.757 176.530 -1.773 RESID 2 (Y): CA 58.152 58.152 59.212 -1.060 RESID 2 (Y): CB 38.953 38.953 38.663 0.290 RESID 2 (Y): H 8.168 8.168 7.882 0.286 RESID 3 (Y): N 122.158 122.158 115.023 7.135 RESID 3 (Y): HA 4.510 4.510 4.408 0.102 RESID 3 (Y): C 175.668 175.668 176.087 -0.419 RESID 3 (Y): CA 58.044 58.044 58.066 -0.022 RESID 3 (Y): CB 38.872 38.872 38.285 0.587 RESID 3 (Y): H 7.725 7.725 8.059 -0.334 RESID 4 (G): N 106.651 106.651 107.891 -1.240 RESID 4 (G): C 173.486 173.486 173.794 -0.308 RESID 4 (G): CA 45.507 45.507 44.876 0.631 RESID 4 (G): H 6.904 6.904 7.903 -0.999 RESID 5 (N): N 116.578 116.578 117.855 -1.277 RESID 5 (N): HA 4.735 4.735 4.766 -0.031 RESID 5 (N): C 175.955 175.955 173.982 1.973 RESID 5 (N): CA 53.578 53.578 52.290 1.288 RESID 5 (N): CB 38.360 38.360 41.230 -2.869 RESID 5 (N): H 7.979 7.979 7.368 0.611 RESID 6 (G): N 107.525 107.525 109.960 -2.435 RESID 6 (G): C 174.941 174.941 174.562 0.379 RESID 6 (G): CA 45.910 45.910 44.919 0.991 RESID 6 (G): H 8.215 8.215 8.315 -0.100 RESID 7 (V): N 120.385 120.385 122.027 -1.642 RESID 7 (V): HA 3.903 3.903 3.970 -0.066 RESID 7 (V): C 176.642 176.642 176.324 0.318 RESID 7 (V): CA 64.618 64.618 63.447 1.171 RESID 7 (V): CB 31.977 31.977 32.093 -0.116 RESID 7 (V): H 7.798 7.798 8.298 -0.500 RESID 8 (H): N 118.140 118.140 118.422 -0.282 RESID 8 (H): HA 4.664 4.664 4.626 0.038 RESID 8 (H): C 175.134 175.134 175.439 -0.305 RESID 8 (H): CA 56.636 56.636 54.889 1.747 RESID 8 (H): CB 28.514 28.514 30.649 -2.135 RESID 8 (H): H 8.194 8.194 7.524 0.670 RESID 9 (S): N 114.728 114.728 116.960 -2.232 RESID 9 (S): HA 4.498 4.498 4.503 -0.005 RESID 9 (S): C 175.246 175.246 175.597 -0.351 RESID 9 (S): CA 59.526 59.526 58.789 0.737 RESID 9 (S): CB 63.756 63.756 62.886 0.870 RESID 9 (S): H 8.240 8.240 8.572 -0.332 RESID 10 (T): N 114.697 114.697 116.755 -2.058 RESID 10 (T): HA 4.329 4.329 3.912 0.417 RESID 10 (T): C 175.749 175.749 176.198 -0.449 RESID 10 (T): CA 63.491 63.491 64.295 -0.804 RESID 10 (T): CB 69.651 69.651 69.024 0.627 RESID 10 (T): H 8.063 8.063 8.359 -0.296 RESID 11 (K): N 121.372 121.372 121.123 0.249 RESID 11 (K): HA 4.276 4.276 4.092 0.184 RESID 11 (K): C 177.515 177.515 178.897 -1.382 RESID 11 (K): CA 57.803 57.803 58.804 -1.001 RESID 11 (K): CB 32.240 32.240 31.986 0.254 RESID 11 (K): H 8.190 8.190 8.015 0.174 RESID 12 (S): N 114.402 114.402 113.896 0.506 RESID 12 (S): HA 4.345 4.345 4.303 0.042 RESID 12 (S): C 175.615 175.615 175.666 -0.051 RESID 12 (S): CA 59.910 59.910 60.310 -0.400 RESID 12 (S): CB 63.393 63.393 63.736 -0.343 RESID 12 (S): H 8.031 8.031 8.030 0.002 RESID 13 (G): N 109.228 109.228 109.376 -0.148 RESID 13 (G): C 174.852 174.852 173.823 1.029 RESID 13 (G): CA 46.158 46.158 44.790 1.368 RESID 13 (G): H 8.208 8.208 7.438 0.770 RESID 14 (S): N 114.471 114.471 119.055 -4.584 RESID 14 (S): HA 4.453 4.453 3.745 0.708 RESID 14 (S): C 175.138 175.138 175.569 -0.431 RESID 14 (S): CA 59.818 59.818 61.207 -1.389 RESID 14 (S): CB 63.627 63.627 63.016 0.611 RESID 14 (S): H 8.026 8.026 8.023 0.003 RESID 15 (S): N 116.552 116.552 117.735 -1.183 RESID 15 (S): HA 4.399 4.399 4.341 0.058 RESID 15 (S): C 175.227 175.227 176.068 -0.841 RESID 15 (S): CA 60.140 60.140 61.205 -1.065 RESID 15 (S): CB 63.421 63.421 62.827 0.594 RESID 15 (S): H 7.929 7.929 8.367 -0.438 RESID 16 (V): N 121.139 121.139 120.308 0.831 RESID 16 (V): HA 3.974 3.974 3.816 0.158 RESID 16 (V): C 176.534 176.534 176.941 -0.407 RESID 16 (V): CA 64.399 64.399 64.303 0.096 RESID 16 (V): CB 32.340 32.340 31.200 1.141 RESID 16 (V): H 7.714 7.714 8.206 -0.492 RESID 17 (N): N 118.859 118.859 119.752 -0.893 RESID 17 (N): HA 4.671 4.671 4.352 0.319 RESID 17 (N): C 176.441 176.441 176.972 -0.531 RESID 17 (N): CA 54.677 54.677 55.822 -1.145 RESID 17 (N): CB 38.391 38.391 37.711 0.680 RESID 17 (N): H 7.911 7.911 7.447 0.464 RESID 18 (W): N 120.726 120.726 120.124 0.602 RESID 18 (W): HA 4.433 4.433 3.790 0.643 RESID 18 (W): C 177.560 177.560 178.451 -0.891 RESID 18 (W): CA 60.377 60.377 58.931 1.446 RESID 18 (W): CB 29.033 29.033 28.827 0.206 RESID 18 (W): H 8.039 8.039 6.926 1.113 RESID 19 (G): N 105.364 105.364 106.403 -1.039 RESID 19 (G): C 176.892 176.892 176.342 0.550 RESID 19 (G): CA 47.179 47.179 47.304 -0.125 RESID 19 (G): H 8.296 8.296 8.009 0.287 RESID 20 (E): N 121.584 121.584 121.929 -0.345 RESID 20 (E): HA 4.114 4.114 3.950 0.164 RESID 20 (E): C 177.675 177.675 178.984 -1.309 RESID 20 (E): CA 58.951 58.951 59.173 -0.222 RESID 20 (E): CB 27.959 27.959 29.274 -1.315 RESID 20 (E): H 8.197 8.197 7.894 0.303 RESID 21 (A): N 122.398 122.398 122.943 -0.545 RESID 21 (A): HA 4.083 4.083 4.004 0.079 RESID 21 (A): C 180.474 180.474 180.252 0.222 RESID 21 (A): CA 55.353 55.353 54.952 0.401 RESID 21 (A): CB 17.498 17.498 18.296 -0.798 RESID 21 (A): H 8.009 8.009 8.143 -0.134 RESID 22 (F): N 119.669 119.669 117.163 2.506 RESID 22 (F): HA 4.181 4.181 4.146 0.035 RESID 22 (F): C 177.821 177.821 178.019 -0.198 RESID 22 (F): CA 60.999 60.999 58.676 2.323 RESID 22 (F): CB 39.069 39.069 37.829 1.240 RESID 22 (F): H 8.808 8.808 7.955 0.853 RESID 23 (S): N 113.323 113.323 114.916 -1.593 RESID 23 (S): HA 4.099 4.099 4.181 -0.082 RESID 23 (S): C 177.249 177.249 176.325 0.924 RESID 23 (S): CA 61.472 61.472 61.427 0.045 RESID 23 (S): CB 62.959 62.959 63.036 -0.077 RESID 23 (S): H 8.215 8.215 8.489 -0.274 RESID 24 (A): N 125.729 125.729 121.767 3.962 RESID 24 (A): HA 4.140 4.140 4.267 -0.127 RESID 24 (A): C 180.096 180.096 179.637 0.459 RESID 24 (A): CA 55.575 55.575 54.380 1.194 RESID 24 (A): CB 17.472 17.472 18.421 -0.949 RESID 24 (A): H 8.438 8.438 7.530 0.908 RESID 25 (G): N 106.125 106.125 106.351 -0.226 RESID 25 (G): C 175.925 175.925 175.864 0.061 RESID 25 (G): CA 47.045 47.045 46.198 0.847 RESID 25 (G): H 8.045 8.045 7.730 0.315 RESID 26 (V): N 120.744 120.744 122.651 -1.907 RESID 26 (V): HA 3.623 3.623 3.509 0.114 RESID 26 (V): C 177.956 177.956 176.914 1.042 RESID 26 (V): CA 66.325 66.325 66.879 -0.554 RESID 26 (V): CB 31.580 31.580 31.560 0.020 RESID 26 (V): H 8.101 8.101 7.542 0.559 RESID 27 (H): N 115.112 115.112 118.790 -3.678 RESID 27 (H): HA 4.192 4.192 4.146 0.046 RESID 27 (H): C 176.407 176.407 177.275 -0.868 RESID 27 (H): CA 59.524 59.524 59.849 -0.325 RESID 27 (H): CB 27.572 27.572 30.156 -2.584 RESID 27 (H): H 8.001 8.001 7.870 0.131 RESID 28 (R): N 119.052 119.052 118.162 0.890 RESID 28 (R): HA 4.120 4.120 3.980 0.140 RESID 28 (R): C 178.348 178.348 178.866 -0.518 RESID 28 (R): CA 59.076 59.076 58.262 0.814 RESID 28 (R): CB 29.761 29.761 29.589 0.172 RESID 28 (R): H 8.082 8.082 7.598 0.484 RESID 29 (L): N 120.210 120.210 119.475 0.735 RESID 29 (L): HA 4.132 4.132 4.146 -0.014 RESID 29 (L): C 179.126 179.126 179.413 -0.287 RESID 29 (L): CA 57.425 57.425 57.300 0.125 RESID 29 (L): CB 42.057 42.057 41.782 0.275 RESID 29 (L): H 8.056 8.056 8.155 -0.099 RESID 30 (A): N 120.612 120.612 119.719 0.893 RESID 30 (A): HA 4.171 4.171 3.635 0.536 RESID 30 (A): C 178.288 178.288 177.985 0.303 RESID 30 (A): CA 53.831 53.831 54.242 -0.411 RESID 30 (A): CB 17.870 17.870 17.918 -0.048 RESID 30 (A): H 8.231 8.231 7.941 0.290 RESID 31 (N): N 114.606 114.606 116.428 -1.822 RESID 31 (N): HA 4.756 4.756 4.613 0.143 RESID 31 (N): C 176.027 176.027 175.240 0.787 RESID 31 (N): CA 53.459 53.459 53.754 -0.295 RESID 31 (N): CB 38.974 38.974 39.753 -0.779 RESID 31 (N): H 7.807 7.807 7.436 0.371 RESID 32 (G): N 106.961 106.961 107.492 -0.531 RESID 32 (G): C 174.785 174.785 173.585 1.200 RESID 32 (G): CA 45.963 45.963 44.970 0.993 RESID 32 (G): H 8.037 8.037 7.242 0.795 RESID 33 (G): N 107.132 107.132 112.753 -5.621 RESID 33 (G): C 173.780 173.780 173.096 0.684 RESID 33 (G): CA 45.494 45.494 45.430 0.064 RESID 33 (G): H 8.169 8.169 8.374 -0.205 RESID 34 (N): N 116.979 116.979 121.004 -4.025 RESID 34 (N): HA 4.713 4.713 4.971 -0.258 RESID 34 (N): C 175.053 175.053 174.303 0.750 RESID 34 (N): CA 53.002 53.002 53.362 -0.360 RESID 34 (N): CB 38.808 38.808 39.950 -1.142 RESID 34 (N): H 7.772 7.772 8.498 -0.726 RESID 35 (G): N 106.851 106.851 108.549 -1.698 RESID 35 (G): C 173.217 173.217 173.807 -0.590 RESID 35 (G): CA 45.105 45.105 45.044 0.061 RESID 35 (G): H 7.887 7.887 8.432 -0.545 RESID 36 (F): N 118.642 118.642 118.297 0.345 RESID 36 (F): HA 4.556 4.556 4.960 -0.404 RESID 36 (F): C 174.885 174.885 176.297 -1.412 RESID 36 (F): CA 57.973 57.973 58.169 -0.196 RESID 36 (F): CB 39.520 39.520 39.931 -0.411 RESID 36 (F): H 7.565 7.565 8.105 -0.540 N HA C CA CB H RESID 3 (Y): 7.135 0.102 -0.419 -0.022 0.587 -0.334 RESID 4 (G): -1.240 ----- -0.308 0.631 ----- -0.999 RESID 5 (N): -1.277 -0.031 1.973 1.288 -2.869 0.611 RESID 6 (G): -2.435 ----- 0.379 0.991 ----- -0.100 RESID 7 (V): -1.642 -0.066 0.318 1.171 -0.116 -0.500 RESID 8 (H): -0.282 0.038 -0.305 1.747 -2.135 0.670 RESID 9 (S): -2.232 -0.005 -0.351 0.737 0.870 -0.332 RESID 10 (T): -2.058 0.417 -0.449 -0.804 0.627 -0.296 RESID 11 (K): 0.249 0.184 -1.382 -1.001 0.254 0.174 RESID 12 (S): 0.506 0.042 -0.051 -0.400 -0.343 0.002 RESID 13 (G): -0.148 ----- 1.029 1.368 ----- 0.770 RESID 14 (S): -4.584 0.708 -0.431 -1.389 0.611 0.003 RESID 15 (S): -1.183 0.058 -0.841 -1.065 0.594 -0.438 RESID 16 (V): 0.831 0.158 -0.407 0.096 1.141 -0.492 RESID 17 (N): -0.893 0.319 -0.531 -1.145 0.680 0.464 RESID 18 (W): 0.602 0.643 -0.891 1.446 0.206 1.113 RESID 19 (G): -1.039 ----- 0.550 -0.125 ----- 0.287 RESID 20 (E): -0.345 0.164 -1.309 -0.222 -1.315 0.303 RESID 21 (A): -0.545 0.079 0.222 0.401 -0.798 -0.134 RESID 22 (F): 2.506 0.035 -0.198 2.323 1.240 0.853 RESID 23 (S): -1.593 -0.082 0.924 0.045 -0.077 -0.274 RESID 24 (A): 3.962 -0.127 0.459 1.194 -0.949 0.908 RESID 25 (G): -0.226 ----- 0.061 0.847 ----- 0.315 RESID 26 (V): -1.907 0.114 1.042 -0.554 0.020 0.559 RESID 27 (H): -3.678 0.046 -0.868 -0.325 -2.584 0.131 RESID 28 (R): 0.890 0.140 -0.518 0.814 0.172 0.484 RESID 29 (L): 0.735 -0.014 -0.287 0.125 0.275 -0.099 RESID 30 (A): 0.893 0.536 0.303 -0.411 -0.048 0.290 RESID 31 (N): -1.822 0.143 0.787 -0.295 -0.779 0.371 RESID 32 (G): -0.531 ----- 1.200 0.993 ----- 0.795 RESID 33 (G): -5.621 ----- 0.684 0.064 ----- -0.205 RESID 34 (N): -4.025 -0.258 0.750 -0.360 -1.142 -0.726 RESID 35 (G): -1.698 ----- -0.590 0.061 ----- -0.545 RESID 36 (F): 0.345 -0.404 -1.412 -0.196 -0.411 -0.540 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 35 Average Difference: 0.587 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 43 Average Difference: -0.016 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 35 Average Difference: 0.075 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 35 Average Difference: -0.199 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 27 Average Difference: 0.222 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 35 Average Difference: -0.097 +/- 0.519 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 118.622 2.913 RESID 2 (Y): HA 4.601 4.601 4.440 0.161 RESID 2 (Y): C 174.757 174.757 174.487 0.270 RESID 2 (Y): CA 58.152 58.152 56.435 1.717 RESID 2 (Y): CB 38.953 38.953 40.944 -1.991 RESID 2 (Y): H 8.168 8.168 7.160 1.008 RESID 3 (Y): N 122.158 122.158 115.092 7.066 RESID 3 (Y): HA 4.510 4.510 4.419 0.091 RESID 3 (Y): C 175.668 175.668 174.548 1.120 RESID 3 (Y): CA 58.044 58.044 58.364 -0.320 RESID 3 (Y): CB 38.872 38.872 36.726 2.146 RESID 3 (Y): H 7.725 7.725 9.215 -1.490 RESID 4 (G): N 106.651 106.651 106.510 0.141 RESID 4 (G): C 173.486 173.486 173.874 -0.388 RESID 4 (G): CA 45.507 45.507 44.873 0.634 RESID 4 (G): H 6.904 6.904 8.213 -1.309 RESID 5 (N): N 116.578 116.578 121.764 -5.186 RESID 5 (N): HA 4.735 4.735 4.789 -0.054 RESID 5 (N): C 175.955 175.955 175.222 0.733 RESID 5 (N): CA 53.578 53.578 52.256 1.322 RESID 5 (N): CB 38.360 38.360 36.681 1.679 RESID 5 (N): H 7.979 7.979 8.308 -0.329 RESID 6 (G): N 107.525 107.525 109.339 -1.814 RESID 6 (G): C 174.941 174.941 174.365 0.576 RESID 6 (G): CA 45.910 45.910 44.543 1.367 RESID 6 (G): H 8.215 8.215 8.149 0.066 RESID 7 (V): N 120.385 120.385 121.625 -1.240 RESID 7 (V): HA 3.903 3.903 3.893 0.010 RESID 7 (V): C 176.642 176.642 176.217 0.425 RESID 7 (V): CA 64.618 64.618 64.164 0.454 RESID 7 (V): CB 31.977 31.977 32.309 -0.332 RESID 7 (V): H 7.798 7.798 8.427 -0.629 RESID 8 (H): N 118.140 118.140 117.595 0.545 RESID 8 (H): HA 4.664 4.664 4.640 0.024 RESID 8 (H): C 175.134 175.134 174.643 0.491 RESID 8 (H): CA 56.636 56.636 55.188 1.448 RESID 8 (H): CB 28.514 28.514 30.516 -2.002 RESID 8 (H): H 8.194 8.194 8.023 0.171 RESID 9 (S): N 114.728 114.728 115.693 -0.965 RESID 9 (S): HA 4.498 4.498 4.493 0.005 RESID 9 (S): C 175.246 175.246 175.843 -0.597 RESID 9 (S): CA 59.526 59.526 58.693 0.833 RESID 9 (S): CB 63.756 63.756 64.721 -0.965 RESID 9 (S): H 8.240 8.240 8.473 -0.233 RESID 10 (T): N 114.697 114.697 114.934 -0.237 RESID 10 (T): HA 4.329 4.329 3.938 0.391 RESID 10 (T): C 175.749 175.749 175.268 0.481 RESID 10 (T): CA 63.491 63.491 64.475 -0.985 RESID 10 (T): CB 69.651 69.651 68.835 0.816 RESID 10 (T): H 8.063 8.063 8.431 -0.368 RESID 11 (K): N 121.372 121.372 120.968 0.404 RESID 11 (K): HA 4.276 4.276 4.080 0.196 RESID 11 (K): C 177.515 177.515 178.945 -1.430 RESID 11 (K): CA 57.803 57.803 58.577 -0.774 RESID 11 (K): CB 32.240 32.240 32.445 -0.205 RESID 11 (K): H 8.190 8.190 7.915 0.275 RESID 12 (S): N 114.402 114.402 114.293 0.109 RESID 12 (S): HA 4.345 4.345 4.269 0.076 RESID 12 (S): C 175.615 175.615 174.337 1.278 RESID 12 (S): CA 59.910 59.910 59.850 0.060 RESID 12 (S): CB 63.393 63.393 63.812 -0.419 RESID 12 (S): H 8.031 8.031 7.718 0.313 RESID 13 (G): N 109.228 109.228 107.951 1.277 RESID 13 (G): C 174.852 174.852 173.806 1.046 RESID 13 (G): CA 46.158 46.158 44.658 1.500 RESID 13 (G): H 8.208 8.208 7.076 1.132 RESID 14 (S): N 114.471 114.471 121.193 -6.722 RESID 14 (S): HA 4.453 4.453 3.902 0.551 RESID 14 (S): C 175.138 175.138 175.682 -0.544 RESID 14 (S): CA 59.818 59.818 61.058 -1.240 RESID 14 (S): CB 63.627 63.627 63.157 0.470 RESID 14 (S): H 8.026 8.026 8.485 -0.459 RESID 15 (S): N 116.552 116.552 116.907 -0.355 RESID 15 (S): HA 4.399 4.399 4.544 -0.145 RESID 15 (S): C 175.227 175.227 176.051 -0.824 RESID 15 (S): CA 60.140 60.140 60.636 -0.496 RESID 15 (S): CB 63.421 63.421 62.913 0.508 RESID 15 (S): H 7.929 7.929 8.576 -0.647 RESID 16 (V): N 121.139 121.139 120.177 0.962 RESID 16 (V): HA 3.974 3.974 3.795 0.179 RESID 16 (V): C 176.534 176.534 177.451 -0.917 RESID 16 (V): CA 64.399 64.399 65.136 -0.737 RESID 16 (V): CB 32.340 32.340 30.955 1.385 RESID 16 (V): H 7.714 7.714 8.055 -0.341 RESID 17 (N): N 118.859 118.859 119.536 -0.677 RESID 17 (N): HA 4.671 4.671 4.362 0.309 RESID 17 (N): C 176.441 176.441 177.275 -0.834 RESID 17 (N): CA 54.677 54.677 56.191 -1.514 RESID 17 (N): CB 38.391 38.391 38.242 0.148 RESID 17 (N): H 7.911 7.911 7.406 0.505 RESID 18 (W): N 120.726 120.726 119.551 1.175 RESID 18 (W): HA 4.433 4.433 4.442 -0.009 RESID 18 (W): C 177.560 177.560 178.887 -1.327 RESID 18 (W): CA 60.377 60.377 58.953 1.424 RESID 18 (W): CB 29.033 29.033 29.383 -0.350 RESID 18 (W): H 8.039 8.039 6.992 1.047 RESID 19 (G): N 105.364 105.364 105.672 -0.308 RESID 19 (G): C 176.892 176.892 176.039 0.853 RESID 19 (G): CA 47.179 47.179 46.806 0.373 RESID 19 (G): H 8.296 8.296 8.103 0.193 RESID 20 (E): N 121.584 121.584 122.425 -0.841 RESID 20 (E): HA 4.114 4.114 3.987 0.127 RESID 20 (E): C 177.675 177.675 178.876 -1.201 RESID 20 (E): CA 58.951 58.951 59.347 -0.396 RESID 20 (E): CB 27.959 27.959 29.229 -1.270 RESID 20 (E): H 8.197 8.197 7.789 0.408 RESID 21 (A): N 122.398 122.398 122.534 -0.136 RESID 21 (A): HA 4.083 4.083 3.989 0.094 RESID 21 (A): C 180.474 180.474 179.588 0.886 RESID 21 (A): CA 55.353 55.353 55.164 0.189 RESID 21 (A): CB 17.498 17.498 18.279 -0.781 RESID 21 (A): H 8.009 8.009 7.655 0.354 RESID 22 (F): N 119.669 119.669 116.549 3.120 RESID 22 (F): HA 4.181 4.181 4.312 -0.131 RESID 22 (F): C 177.821 177.821 177.904 -0.083 RESID 22 (F): CA 60.999 60.999 61.149 -0.150 RESID 22 (F): CB 39.069 39.069 38.638 0.431 RESID 22 (F): H 8.808 8.808 7.570 1.238 RESID 23 (S): N 113.323 113.323 115.406 -2.083 RESID 23 (S): HA 4.099 4.099 4.107 -0.008 RESID 23 (S): C 177.249 177.249 176.477 0.772 RESID 23 (S): CA 61.472 61.472 61.878 -0.406 RESID 23 (S): CB 62.959 62.959 62.996 -0.037 RESID 23 (S): H 8.215 8.215 8.847 -0.632 RESID 24 (A): N 125.729 125.729 122.527 3.202 RESID 24 (A): HA 4.140 4.140 4.080 0.060 RESID 24 (A): C 180.096 180.096 179.551 0.545 RESID 24 (A): CA 55.575 55.575 54.917 0.658 RESID 24 (A): CB 17.472 17.472 18.234 -0.762 RESID 24 (A): H 8.438 8.438 7.696 0.742 RESID 25 (G): N 106.125 106.125 107.243 -1.118 RESID 25 (G): C 175.925 175.925 176.240 -0.315 RESID 25 (G): CA 47.045 47.045 46.946 0.099 RESID 25 (G): H 8.045 8.045 7.727 0.318 RESID 26 (V): N 120.744 120.744 122.868 -2.124 RESID 26 (V): HA 3.623 3.623 3.555 0.068 RESID 26 (V): C 177.956 177.956 177.489 0.467 RESID 26 (V): CA 66.325 66.325 66.788 -0.463 RESID 26 (V): CB 31.580 31.580 30.886 0.694 RESID 26 (V): H 8.101 8.101 8.035 0.066 RESID 27 (H): N 115.112 115.112 119.401 -4.289 RESID 27 (H): HA 4.192 4.192 4.185 0.007 RESID 27 (H): C 176.407 176.407 177.617 -1.210 RESID 27 (H): CA 59.524 59.524 59.650 -0.126 RESID 27 (H): CB 27.572 27.572 30.123 -2.551 RESID 27 (H): H 8.001 8.001 7.678 0.323 RESID 28 (R): N 119.052 119.052 118.694 0.358 RESID 28 (R): HA 4.120 4.120 3.962 0.158 RESID 28 (R): C 178.348 178.348 179.303 -0.955 RESID 28 (R): CA 59.076 59.076 58.655 0.421 RESID 28 (R): CB 29.761 29.761 29.982 -0.221 RESID 28 (R): H 8.082 8.082 7.626 0.456 RESID 29 (L): N 120.210 120.210 118.830 1.380 RESID 29 (L): HA 4.132 4.132 4.118 0.014 RESID 29 (L): C 179.126 179.126 177.927 1.199 RESID 29 (L): CA 57.425 57.425 57.095 0.330 RESID 29 (L): CB 42.057 42.057 41.787 0.270 RESID 29 (L): H 8.056 8.056 8.404 -0.348 RESID 30 (A): N 120.612 120.612 119.263 1.349 RESID 30 (A): HA 4.171 4.171 4.023 0.148 RESID 30 (A): C 178.288 178.288 178.569 -0.281 RESID 30 (A): CA 53.831 53.831 54.362 -0.531 RESID 30 (A): CB 17.870 17.870 18.412 -0.542 RESID 30 (A): H 8.231 8.231 7.642 0.589 RESID 31 (N): N 114.606 114.606 116.365 -1.759 RESID 31 (N): HA 4.756 4.756 4.598 0.158 RESID 31 (N): C 176.027 176.027 175.234 0.793 RESID 31 (N): CA 53.459 53.459 53.965 -0.506 RESID 31 (N): CB 38.974 38.974 40.294 -1.319 RESID 31 (N): H 7.807 7.807 7.598 0.209 RESID 32 (G): N 106.961 106.961 106.768 0.193 RESID 32 (G): C 174.785 174.785 173.014 1.771 RESID 32 (G): CA 45.963 45.963 45.284 0.679 RESID 32 (G): H 8.037 8.037 7.304 0.733 RESID 33 (G): N 107.132 107.132 112.100 -4.968 RESID 33 (G): C 173.780 173.780 172.979 0.801 RESID 33 (G): CA 45.494 45.494 45.514 -0.020 RESID 33 (G): H 8.169 8.169 7.988 0.181 RESID 34 (N): N 116.979 116.979 120.327 -3.348 RESID 34 (N): HA 4.713 4.713 4.649 0.064 RESID 34 (N): C 175.053 175.053 175.681 -0.628 RESID 34 (N): CA 53.002 53.002 54.658 -1.657 RESID 34 (N): CB 38.808 38.808 39.399 -0.591 RESID 34 (N): H 7.772 7.772 8.482 -0.710 RESID 35 (G): N 106.851 106.851 108.323 -1.472 RESID 35 (G): C 173.217 173.217 172.918 0.299 RESID 35 (G): CA 45.105 45.105 44.715 0.390 RESID 35 (G): H 7.887 7.887 8.129 -0.242 RESID 36 (F): N 118.642 118.642 122.175 -3.533 RESID 36 (F): HA 4.556 4.556 4.623 -0.067 RESID 36 (F): C 174.885 174.885 174.255 0.630 RESID 36 (F): CA 57.973 57.973 55.979 1.994 RESID 36 (F): CB 39.520 39.520 39.432 0.088 RESID 36 (F): H 7.565 7.565 7.073 0.492 N HA C CA CB H RESID 3 (Y): 7.066 0.091 1.120 -0.320 2.146 -1.490 RESID 4 (G): 0.141 ----- -0.388 0.634 ----- -1.309 RESID 5 (N): -5.186 -0.054 0.733 1.322 1.679 -0.329 RESID 6 (G): -1.814 ----- 0.576 1.367 ----- 0.066 RESID 7 (V): -1.240 0.010 0.425 0.454 -0.332 -0.629 RESID 8 (H): 0.545 0.024 0.491 1.448 -2.002 0.171 RESID 9 (S): -0.965 0.005 -0.597 0.833 -0.965 -0.233 RESID 10 (T): -0.237 0.391 0.481 -0.985 0.816 -0.368 RESID 11 (K): 0.404 0.196 -1.430 -0.774 -0.205 0.275 RESID 12 (S): 0.109 0.076 1.278 0.060 -0.419 0.313 RESID 13 (G): 1.277 ----- 1.046 1.500 ----- 1.132 RESID 14 (S): -6.722 0.551 -0.544 -1.240 0.470 -0.459 RESID 15 (S): -0.355 -0.145 -0.824 -0.496 0.508 -0.647 RESID 16 (V): 0.962 0.179 -0.917 -0.737 1.385 -0.341 RESID 17 (N): -0.677 0.309 -0.834 -1.514 0.148 0.505 RESID 18 (W): 1.175 -0.009 -1.327 1.424 -0.350 1.047 RESID 19 (G): -0.308 ----- 0.853 0.373 ----- 0.193 RESID 20 (E): -0.841 0.127 -1.201 -0.396 -1.270 0.408 RESID 21 (A): -0.136 0.094 0.886 0.189 -0.781 0.354 RESID 22 (F): 3.120 -0.131 -0.083 -0.150 0.431 1.238 RESID 23 (S): -2.083 -0.008 0.772 -0.406 -0.037 -0.632 RESID 24 (A): 3.202 0.060 0.545 0.658 -0.762 0.742 RESID 25 (G): -1.118 ----- -0.315 0.099 ----- 0.318 RESID 26 (V): -2.124 0.068 0.467 -0.463 0.694 0.066 RESID 27 (H): -4.289 0.007 -1.210 -0.126 -2.551 0.323 RESID 28 (R): 0.358 0.158 -0.955 0.421 -0.221 0.456 RESID 29 (L): 1.380 0.014 1.199 0.330 0.270 -0.348 RESID 30 (A): 1.349 0.148 -0.281 -0.531 -0.542 0.589 RESID 31 (N): -1.759 0.158 0.793 -0.506 -1.319 0.209 RESID 32 (G): 0.193 ----- 1.771 0.679 ----- 0.733 RESID 33 (G): -4.968 ----- 0.801 -0.020 ----- 0.181 RESID 34 (N): -3.348 0.064 -0.628 -1.657 -0.591 -0.710 RESID 35 (G): -1.472 ----- 0.299 0.390 ----- -0.242 RESID 36 (F): -3.533 -0.067 0.630 1.994 0.088 0.492 DATA CS_STAT_INFO N RMS: 2.663 ppm Count: 35 Average Difference: 0.542 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 43 Average Difference: -0.038 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 35 Average Difference: -0.111 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 35 Average Difference: -0.159 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 27 Average Difference: 0.211 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 35 Average Difference: -0.088 +/- 0.643 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 119.736 1.799 RESID 2 (Y): HA 4.601 4.601 4.434 0.167 RESID 2 (Y): C 174.757 174.757 176.161 -1.404 RESID 2 (Y): CA 58.152 58.152 58.188 -0.036 RESID 2 (Y): CB 38.953 38.953 38.898 0.055 RESID 2 (Y): H 8.168 8.168 7.669 0.499 RESID 3 (Y): N 122.158 122.158 113.672 8.486 RESID 3 (Y): HA 4.510 4.510 4.151 0.359 RESID 3 (Y): C 175.668 175.668 176.067 -0.399 RESID 3 (Y): CA 58.044 58.044 56.598 1.446 RESID 3 (Y): CB 38.872 38.872 38.422 0.450 RESID 3 (Y): H 7.725 7.725 8.256 -0.531 RESID 4 (G): N 106.651 106.651 108.598 -1.947 RESID 4 (G): C 173.486 173.486 173.422 0.064 RESID 4 (G): CA 45.507 45.507 44.913 0.594 RESID 4 (G): H 6.904 6.904 7.965 -1.061 RESID 5 (N): N 116.578 116.578 113.365 3.213 RESID 5 (N): HA 4.735 4.735 3.729 1.006 RESID 5 (N): C 175.955 175.955 174.053 1.902 RESID 5 (N): CA 53.578 53.578 53.249 0.329 RESID 5 (N): CB 38.360 38.360 36.488 1.872 RESID 5 (N): H 7.979 7.979 7.705 0.274 RESID 6 (G): N 107.525 107.525 106.617 0.908 RESID 6 (G): C 174.941 174.941 174.196 0.745 RESID 6 (G): CA 45.910 45.910 44.315 1.595 RESID 6 (G): H 8.215 8.215 6.936 1.279 RESID 7 (V): N 120.385 120.385 118.982 1.403 RESID 7 (V): HA 3.903 3.903 4.462 -0.558 RESID 7 (V): C 176.642 176.642 175.479 1.163 RESID 7 (V): CA 64.618 64.618 63.529 1.089 RESID 7 (V): CB 31.977 31.977 32.295 -0.318 RESID 7 (V): H 7.798 7.798 8.374 -0.576 RESID 8 (H): N 118.140 118.140 117.696 0.444 RESID 8 (H): HA 4.664 4.664 4.616 0.048 RESID 8 (H): C 175.134 175.134 175.306 -0.172 RESID 8 (H): CA 56.636 56.636 56.644 -0.008 RESID 8 (H): CB 28.514 28.514 30.345 -1.831 RESID 8 (H): H 8.194 8.194 7.761 0.433 RESID 9 (S): N 114.728 114.728 113.170 1.558 RESID 9 (S): HA 4.498 4.498 4.245 0.253 RESID 9 (S): C 175.246 175.246 175.757 -0.511 RESID 9 (S): CA 59.526 59.526 59.194 0.332 RESID 9 (S): CB 63.756 63.756 62.226 1.530 RESID 9 (S): H 8.240 8.240 8.846 -0.606 RESID 10 (T): N 114.697 114.697 113.618 1.079 RESID 10 (T): HA 4.329 4.329 4.002 0.327 RESID 10 (T): C 175.749 175.749 176.688 -0.939 RESID 10 (T): CA 63.491 63.491 64.201 -0.709 RESID 10 (T): CB 69.651 69.651 68.757 0.894 RESID 10 (T): H 8.063 8.063 8.384 -0.321 RESID 11 (K): N 121.372 121.372 121.309 0.063 RESID 11 (K): HA 4.276 4.276 4.063 0.213 RESID 11 (K): C 177.515 177.515 178.453 -0.938 RESID 11 (K): CA 57.803 57.803 59.022 -1.219 RESID 11 (K): CB 32.240 32.240 32.074 0.166 RESID 11 (K): H 8.190 8.190 8.227 -0.037 RESID 12 (S): N 114.402 114.402 113.235 1.167 RESID 12 (S): HA 4.345 4.345 4.253 0.092 RESID 12 (S): C 175.615 175.615 174.292 1.323 RESID 12 (S): CA 59.910 59.910 58.898 1.012 RESID 12 (S): CB 63.393 63.393 63.844 -0.451 RESID 12 (S): H 8.031 8.031 7.719 0.312 RESID 13 (G): N 109.228 109.228 107.277 1.951 RESID 13 (G): C 174.852 174.852 173.334 1.518 RESID 13 (G): CA 46.158 46.158 44.547 1.611 RESID 13 (G): H 8.208 8.208 7.329 0.879 RESID 14 (S): N 114.471 114.471 117.800 -3.329 RESID 14 (S): HA 4.453 4.453 3.907 0.546 RESID 14 (S): C 175.138 175.138 176.022 -0.884 RESID 14 (S): CA 59.818 59.818 60.637 -0.819 RESID 14 (S): CB 63.627 63.627 63.096 0.531 RESID 14 (S): H 8.026 8.026 8.521 -0.495 RESID 15 (S): N 116.552 116.552 116.168 0.384 RESID 15 (S): HA 4.399 4.399 4.534 -0.135 RESID 15 (S): C 175.227 175.227 176.098 -0.871 RESID 15 (S): CA 60.140 60.140 60.203 -0.063 RESID 15 (S): CB 63.421 63.421 62.809 0.612 RESID 15 (S): H 7.929 7.929 8.318 -0.389 RESID 16 (V): N 121.139 121.139 121.051 0.088 RESID 16 (V): HA 3.974 3.974 3.791 0.183 RESID 16 (V): C 176.534 176.534 177.384 -0.850 RESID 16 (V): CA 64.399 64.399 65.599 -1.200 RESID 16 (V): CB 32.340 32.340 31.160 1.180 RESID 16 (V): H 7.714 7.714 7.956 -0.242 RESID 17 (N): N 118.859 118.859 119.595 -0.736 RESID 17 (N): HA 4.671 4.671 4.636 0.035 RESID 17 (N): C 176.441 176.441 177.293 -0.852 RESID 17 (N): CA 54.677 54.677 55.353 -0.676 RESID 17 (N): CB 38.391 38.391 37.874 0.517 RESID 17 (N): H 7.911 7.911 7.521 0.390 RESID 18 (W): N 120.726 120.726 119.070 1.656 RESID 18 (W): HA 4.433 4.433 4.612 -0.179 RESID 18 (W): C 177.560 177.560 179.073 -1.513 RESID 18 (W): CA 60.377 60.377 58.740 1.637 RESID 18 (W): CB 29.033 29.033 29.258 -0.225 RESID 18 (W): H 8.039 8.039 6.861 1.178 RESID 19 (G): N 105.364 105.364 106.372 -1.008 RESID 19 (G): C 176.892 176.892 175.799 1.093 RESID 19 (G): CA 47.179 47.179 46.469 0.710 RESID 19 (G): H 8.296 8.296 8.099 0.197 RESID 20 (E): N 121.584 121.584 122.645 -1.061 RESID 20 (E): HA 4.114 4.114 3.966 0.148 RESID 20 (E): C 177.675 177.675 178.870 -1.195 RESID 20 (E): CA 58.951 58.951 59.206 -0.255 RESID 20 (E): CB 27.959 27.959 29.515 -1.556 RESID 20 (E): H 8.197 8.197 8.385 -0.188 RESID 21 (A): N 122.398 122.398 122.211 0.187 RESID 21 (A): HA 4.083 4.083 4.069 0.014 RESID 21 (A): C 180.474 180.474 179.544 0.930 RESID 21 (A): CA 55.353 55.353 54.958 0.395 RESID 21 (A): CB 17.498 17.498 18.155 -0.657 RESID 21 (A): H 8.009 8.009 7.591 0.418 RESID 22 (F): N 119.669 119.669 116.425 3.244 RESID 22 (F): HA 4.181 4.181 4.340 -0.159 RESID 22 (F): C 177.821 177.821 178.202 -0.381 RESID 22 (F): CA 60.999 60.999 60.936 0.063 RESID 22 (F): CB 39.069 39.069 38.607 0.462 RESID 22 (F): H 8.808 8.808 7.545 1.263 RESID 23 (S): N 113.323 113.323 115.907 -2.584 RESID 23 (S): HA 4.099 4.099 4.043 0.056 RESID 23 (S): C 177.249 177.249 175.953 1.296 RESID 23 (S): CA 61.472 61.472 61.506 -0.034 RESID 23 (S): CB 62.959 62.959 63.103 -0.144 RESID 23 (S): H 8.215 8.215 8.771 -0.556 RESID 24 (A): N 125.729 125.729 123.084 2.645 RESID 24 (A): HA 4.140 4.140 3.913 0.227 RESID 24 (A): C 180.096 180.096 179.436 0.660 RESID 24 (A): CA 55.575 55.575 54.444 1.131 RESID 24 (A): CB 17.472 17.472 18.338 -0.866 RESID 24 (A): H 8.438 8.438 7.351 1.087 RESID 25 (G): N 106.125 106.125 106.533 -0.408 RESID 25 (G): C 175.925 175.925 176.105 -0.180 RESID 25 (G): CA 47.045 47.045 47.014 0.031 RESID 25 (G): H 8.045 8.045 7.559 0.486 RESID 26 (V): N 120.744 120.744 122.041 -1.297 RESID 26 (V): HA 3.623 3.623 3.574 0.049 RESID 26 (V): C 177.956 177.956 177.911 0.045 RESID 26 (V): CA 66.325 66.325 67.096 -0.771 RESID 26 (V): CB 31.580 31.580 31.333 0.247 RESID 26 (V): H 8.101 8.101 7.618 0.483 RESID 27 (H): N 115.112 115.112 118.285 -3.173 RESID 27 (H): HA 4.192 4.192 4.288 -0.096 RESID 27 (H): C 176.407 176.407 177.859 -1.452 RESID 27 (H): CA 59.524 59.524 58.656 0.869 RESID 27 (H): CB 27.572 27.572 29.483 -1.911 RESID 27 (H): H 8.001 8.001 7.319 0.682 RESID 28 (R): N 119.052 119.052 119.781 -0.729 RESID 28 (R): HA 4.120 4.120 4.140 -0.020 RESID 28 (R): C 178.348 178.348 179.140 -0.792 RESID 28 (R): CA 59.076 59.076 58.228 0.848 RESID 28 (R): CB 29.761 29.761 29.825 -0.064 RESID 28 (R): H 8.082 8.082 7.486 0.596 RESID 29 (L): N 120.210 120.210 119.408 0.802 RESID 29 (L): HA 4.132 4.132 4.163 -0.031 RESID 29 (L): C 179.126 179.126 178.749 0.377 RESID 29 (L): CA 57.425 57.425 57.846 -0.421 RESID 29 (L): CB 42.057 42.057 42.016 0.041 RESID 29 (L): H 8.056 8.056 8.516 -0.460 RESID 30 (A): N 120.612 120.612 119.677 0.935 RESID 30 (A): HA 4.171 4.171 4.179 -0.008 RESID 30 (A): C 178.288 178.288 178.469 -0.181 RESID 30 (A): CA 53.831 53.831 54.352 -0.521 RESID 30 (A): CB 17.870 17.870 18.603 -0.733 RESID 30 (A): H 8.231 8.231 7.787 0.444 RESID 31 (N): N 114.606 114.606 116.303 -1.697 RESID 31 (N): HA 4.756 4.756 4.709 0.047 RESID 31 (N): C 176.027 176.027 175.530 0.497 RESID 31 (N): CA 53.459 53.459 54.407 -0.948 RESID 31 (N): CB 38.974 38.974 39.859 -0.885 RESID 31 (N): H 7.807 7.807 7.818 -0.011 RESID 32 (G): N 106.961 106.961 106.960 0.001 RESID 32 (G): C 174.785 174.785 173.279 1.506 RESID 32 (G): CA 45.963 45.963 45.184 0.780 RESID 32 (G): H 8.037 8.037 7.308 0.729 RESID 33 (G): N 107.132 107.132 111.556 -4.424 RESID 33 (G): C 173.780 173.780 173.089 0.691 RESID 33 (G): CA 45.494 45.494 46.033 -0.539 RESID 33 (G): H 8.169 8.169 7.593 0.576 RESID 34 (N): N 116.979 116.979 121.846 -4.867 RESID 34 (N): HA 4.713 4.713 4.778 -0.065 RESID 34 (N): C 175.053 175.053 176.228 -1.175 RESID 34 (N): CA 53.002 53.002 53.371 -0.369 RESID 34 (N): CB 38.808 38.808 38.972 -0.164 RESID 34 (N): H 7.772 7.772 8.471 -0.699 RESID 35 (G): N 106.851 106.851 107.232 -0.381 RESID 35 (G): C 173.217 173.217 174.492 -1.275 RESID 35 (G): CA 45.105 45.105 45.828 -0.723 RESID 35 (G): H 7.887 7.887 8.178 -0.291 RESID 36 (F): N 118.642 118.642 118.594 0.048 RESID 36 (F): HA 4.556 4.556 4.904 -0.348 RESID 36 (F): C 174.885 174.885 176.131 -1.246 RESID 36 (F): CA 57.973 57.973 57.807 0.166 RESID 36 (F): CB 39.520 39.520 39.787 -0.267 RESID 36 (F): H 7.565 7.565 8.214 -0.649 N HA C CA CB H RESID 3 (Y): 8.486 0.359 -0.399 1.446 0.450 -0.531 RESID 4 (G): -1.947 ----- 0.064 0.594 ----- -1.061 RESID 5 (N): 3.213 1.006 1.902 0.329 1.872 0.274 RESID 6 (G): 0.908 ----- 0.745 1.595 ----- 1.279 RESID 7 (V): 1.403 -0.558 1.163 1.089 -0.318 -0.576 RESID 8 (H): 0.444 0.048 -0.172 -0.008 -1.831 0.433 RESID 9 (S): 1.558 0.253 -0.511 0.332 1.530 -0.606 RESID 10 (T): 1.079 0.327 -0.939 -0.709 0.894 -0.321 RESID 11 (K): 0.063 0.213 -0.938 -1.219 0.166 -0.037 RESID 12 (S): 1.167 0.092 1.323 1.012 -0.451 0.312 RESID 13 (G): 1.951 ----- 1.518 1.611 ----- 0.879 RESID 14 (S): -3.329 0.546 -0.884 -0.819 0.531 -0.495 RESID 15 (S): 0.384 -0.135 -0.871 -0.063 0.612 -0.389 RESID 16 (V): 0.088 0.183 -0.850 -1.200 1.180 -0.242 RESID 17 (N): -0.736 0.035 -0.852 -0.676 0.517 0.390 RESID 18 (W): 1.656 -0.179 -1.513 1.637 -0.225 1.178 RESID 19 (G): -1.008 ----- 1.093 0.710 ----- 0.197 RESID 20 (E): -1.061 0.148 -1.195 -0.255 -1.556 -0.188 RESID 21 (A): 0.187 0.014 0.930 0.395 -0.657 0.418 RESID 22 (F): 3.244 -0.159 -0.381 0.063 0.462 1.263 RESID 23 (S): -2.584 0.056 1.296 -0.034 -0.144 -0.556 RESID 24 (A): 2.645 0.227 0.660 1.131 -0.866 1.087 RESID 25 (G): -0.408 ----- -0.180 0.031 ----- 0.486 RESID 26 (V): -1.297 0.049 0.045 -0.771 0.247 0.483 RESID 27 (H): -3.173 -0.096 -1.452 0.869 -1.911 0.682 RESID 28 (R): -0.729 -0.020 -0.792 0.848 -0.064 0.596 RESID 29 (L): 0.802 -0.031 0.377 -0.421 0.041 -0.460 RESID 30 (A): 0.935 -0.008 -0.181 -0.521 -0.733 0.444 RESID 31 (N): -1.697 0.047 0.497 -0.948 -0.885 -0.011 RESID 32 (G): 0.001 ----- 1.506 0.780 ----- 0.729 RESID 33 (G): -4.424 ----- 0.691 -0.539 ----- 0.576 RESID 34 (N): -4.867 -0.065 -1.175 -0.369 -0.164 -0.699 RESID 35 (G): -0.381 ----- -1.275 -0.723 ----- -0.291 RESID 36 (F): 0.048 -0.348 -1.246 0.166 -0.267 -0.649 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 35 Average Difference: -0.126 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 43 Average Difference: -0.056 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 35 Average Difference: 0.097 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 35 Average Difference: -0.152 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 27 Average Difference: 0.056 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 35 Average Difference: -0.146 +/- 0.627 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 120.241 1.294 RESID 2 (Y): HA 4.601 4.601 4.541 0.060 RESID 2 (Y): C 174.757 174.757 175.828 -1.071 RESID 2 (Y): CA 58.152 58.152 59.017 -0.865 RESID 2 (Y): CB 38.953 38.953 39.496 -0.543 RESID 2 (Y): H 8.168 8.168 7.742 0.426 RESID 3 (Y): N 122.158 122.158 118.640 3.518 RESID 3 (Y): HA 4.510 4.510 4.339 0.171 RESID 3 (Y): C 175.668 175.668 175.190 0.478 RESID 3 (Y): CA 58.044 58.044 57.274 0.770 RESID 3 (Y): CB 38.872 38.872 37.908 0.964 RESID 3 (Y): H 7.725 7.725 7.974 -0.249 RESID 4 (G): N 106.651 106.651 114.917 -8.266 RESID 4 (G): C 173.486 173.486 173.620 -0.134 RESID 4 (G): CA 45.507 45.507 44.633 0.874 RESID 4 (G): H 6.904 6.904 8.145 -1.241 RESID 5 (N): N 116.578 116.578 121.627 -5.049 RESID 5 (N): HA 4.735 4.735 4.827 -0.092 RESID 5 (N): C 175.955 175.955 175.691 0.264 RESID 5 (N): CA 53.578 53.578 52.692 0.886 RESID 5 (N): CB 38.360 38.360 38.225 0.135 RESID 5 (N): H 7.979 7.979 8.244 -0.265 RESID 6 (G): N 107.525 107.525 111.994 -4.469 RESID 6 (G): C 174.941 174.941 175.643 -0.702 RESID 6 (G): CA 45.910 45.910 45.221 0.689 RESID 6 (G): H 8.215 8.215 8.641 -0.426 RESID 7 (V): N 120.385 120.385 120.934 -0.549 RESID 7 (V): HA 3.903 3.903 3.929 -0.026 RESID 7 (V): C 176.642 176.642 176.856 -0.214 RESID 7 (V): CA 64.618 64.618 62.881 1.737 RESID 7 (V): CB 31.977 31.977 31.611 0.366 RESID 7 (V): H 7.798 7.798 7.914 -0.116 RESID 8 (H): N 118.140 118.140 117.111 1.029 RESID 8 (H): HA 4.664 4.664 4.508 0.156 RESID 8 (H): C 175.134 175.134 174.604 0.530 RESID 8 (H): CA 56.636 56.636 55.906 0.730 RESID 8 (H): CB 28.514 28.514 29.276 -0.762 RESID 8 (H): H 8.194 8.194 8.127 0.067 RESID 9 (S): N 114.728 114.728 113.215 1.513 RESID 9 (S): HA 4.498 4.498 4.172 0.326 RESID 9 (S): C 175.246 175.246 175.315 -0.069 RESID 9 (S): CA 59.526 59.526 58.847 0.679 RESID 9 (S): CB 63.756 63.756 61.831 1.925 RESID 9 (S): H 8.240 8.240 7.643 0.597 RESID 10 (T): N 114.697 114.697 110.543 4.154 RESID 10 (T): HA 4.329 4.329 4.091 0.238 RESID 10 (T): C 175.749 175.749 175.788 -0.039 RESID 10 (T): CA 63.491 63.491 63.358 0.133 RESID 10 (T): CB 69.651 69.651 68.963 0.688 RESID 10 (T): H 8.063 8.063 8.648 -0.585 RESID 11 (K): N 121.372 121.372 122.677 -1.305 RESID 11 (K): HA 4.276 4.276 4.069 0.207 RESID 11 (K): C 177.515 177.515 177.907 -0.392 RESID 11 (K): CA 57.803 57.803 58.678 -0.875 RESID 11 (K): CB 32.240 32.240 31.726 0.514 RESID 11 (K): H 8.190 8.190 8.288 -0.098 RESID 12 (S): N 114.402 114.402 113.202 1.200 RESID 12 (S): HA 4.345 4.345 4.250 0.095 RESID 12 (S): C 175.615 175.615 175.432 0.183 RESID 12 (S): CA 59.910 59.910 59.958 -0.048 RESID 12 (S): CB 63.393 63.393 63.769 -0.376 RESID 12 (S): H 8.031 8.031 7.712 0.319 RESID 13 (G): N 109.228 109.228 106.783 2.445 RESID 13 (G): C 174.852 174.852 174.969 -0.117 RESID 13 (G): CA 46.158 46.158 45.459 0.699 RESID 13 (G): H 8.208 8.208 8.128 0.080 RESID 14 (S): N 114.471 114.471 117.956 -3.485 RESID 14 (S): HA 4.453 4.453 3.894 0.559 RESID 14 (S): C 175.138 175.138 175.632 -0.494 RESID 14 (S): CA 59.818 59.818 60.533 -0.715 RESID 14 (S): CB 63.627 63.627 62.999 0.628 RESID 14 (S): H 8.026 8.026 7.983 0.043 RESID 15 (S): N 116.552 116.552 116.862 -0.310 RESID 15 (S): HA 4.399 4.399 4.298 0.101 RESID 15 (S): C 175.227 175.227 175.541 -0.314 RESID 15 (S): CA 60.140 60.140 61.630 -1.490 RESID 15 (S): CB 63.421 63.421 63.088 0.333 RESID 15 (S): H 7.929 7.929 8.143 -0.214 RESID 16 (V): N 121.139 121.139 119.496 1.643 RESID 16 (V): HA 3.974 3.974 3.715 0.259 RESID 16 (V): C 176.534 176.534 177.508 -0.974 RESID 16 (V): CA 64.399 64.399 65.672 -1.273 RESID 16 (V): CB 32.340 32.340 31.401 0.939 RESID 16 (V): H 7.714 7.714 7.472 0.242 RESID 17 (N): N 118.859 118.859 118.761 0.098 RESID 17 (N): HA 4.671 4.671 4.412 0.259 RESID 17 (N): C 176.441 176.441 177.427 -0.986 RESID 17 (N): CA 54.677 54.677 56.285 -1.608 RESID 17 (N): CB 38.391 38.391 38.270 0.121 RESID 17 (N): H 7.911 7.911 7.155 0.756 RESID 18 (W): N 120.726 120.726 119.777 0.949 RESID 18 (W): HA 4.433 4.433 4.531 -0.098 RESID 18 (W): C 177.560 177.560 179.072 -1.512 RESID 18 (W): CA 60.377 60.377 58.533 1.844 RESID 18 (W): CB 29.033 29.033 29.407 -0.374 RESID 18 (W): H 8.039 8.039 7.504 0.535 RESID 19 (G): N 105.364 105.364 106.915 -1.551 RESID 19 (G): C 176.892 176.892 175.634 1.258 RESID 19 (G): CA 47.179 47.179 47.114 0.066 RESID 19 (G): H 8.296 8.296 8.363 -0.067 RESID 20 (E): N 121.584 121.584 121.657 -0.073 RESID 20 (E): HA 4.114 4.114 3.981 0.133 RESID 20 (E): C 177.675 177.675 178.544 -0.869 RESID 20 (E): CA 58.951 58.951 59.361 -0.410 RESID 20 (E): CB 27.959 27.959 29.543 -1.584 RESID 20 (E): H 8.197 8.197 7.700 0.497 RESID 21 (A): N 122.398 122.398 121.589 0.809 RESID 21 (A): HA 4.083 4.083 4.064 0.019 RESID 21 (A): C 180.474 180.474 179.947 0.527 RESID 21 (A): CA 55.353 55.353 54.762 0.591 RESID 21 (A): CB 17.498 17.498 18.165 -0.667 RESID 21 (A): H 8.009 8.009 7.761 0.248 RESID 22 (F): N 119.669 119.669 117.515 2.154 RESID 22 (F): HA 4.181 4.181 3.739 0.442 RESID 22 (F): C 177.821 177.821 177.519 0.302 RESID 22 (F): CA 60.999 60.999 61.112 -0.113 RESID 22 (F): CB 39.069 39.069 38.046 1.023 RESID 22 (F): H 8.808 8.808 7.597 1.211 RESID 23 (S): N 113.323 113.323 115.292 -1.969 RESID 23 (S): HA 4.099 4.099 3.897 0.202 RESID 23 (S): C 177.249 177.249 176.188 1.061 RESID 23 (S): CA 61.472 61.472 61.259 0.213 RESID 23 (S): CB 62.959 62.959 62.876 0.083 RESID 23 (S): H 8.215 8.215 8.209 0.006 RESID 24 (A): N 125.729 125.729 123.141 2.588 RESID 24 (A): HA 4.140 4.140 3.923 0.217 RESID 24 (A): C 180.096 180.096 179.399 0.697 RESID 24 (A): CA 55.575 55.575 55.198 0.377 RESID 24 (A): CB 17.472 17.472 18.016 -0.544 RESID 24 (A): H 8.438 8.438 7.757 0.681 RESID 25 (G): N 106.125 106.125 106.032 0.093 RESID 25 (G): C 175.925 175.925 176.370 -0.445 RESID 25 (G): CA 47.045 47.045 46.617 0.428 RESID 25 (G): H 8.045 8.045 7.485 0.560 RESID 26 (V): N 120.744 120.744 122.407 -1.663 RESID 26 (V): HA 3.623 3.623 3.508 0.115 RESID 26 (V): C 177.956 177.956 177.625 0.331 RESID 26 (V): CA 66.325 66.325 66.511 -0.186 RESID 26 (V): CB 31.580 31.580 31.671 -0.091 RESID 26 (V): H 8.101 8.101 7.206 0.895 RESID 27 (H): N 115.112 115.112 118.450 -3.338 RESID 27 (H): HA 4.192 4.192 4.264 -0.072 RESID 27 (H): C 176.407 176.407 177.368 -0.961 RESID 27 (H): CA 59.524 59.524 59.555 -0.031 RESID 27 (H): CB 27.572 27.572 29.854 -2.282 RESID 27 (H): H 8.001 8.001 7.821 0.180 RESID 28 (R): N 119.052 119.052 119.322 -0.270 RESID 28 (R): HA 4.120 4.120 4.079 0.041 RESID 28 (R): C 178.348 178.348 178.721 -0.373 RESID 28 (R): CA 59.076 59.076 59.269 -0.193 RESID 28 (R): CB 29.761 29.761 29.885 -0.124 RESID 28 (R): H 8.082 8.082 7.690 0.392 RESID 29 (L): N 120.210 120.210 118.975 1.235 RESID 29 (L): HA 4.132 4.132 4.318 -0.186 RESID 29 (L): C 179.126 179.126 178.415 0.711 RESID 29 (L): CA 57.425 57.425 58.039 -0.614 RESID 29 (L): CB 42.057 42.057 41.395 0.662 RESID 29 (L): H 8.056 8.056 7.567 0.489 RESID 30 (A): N 120.612 120.612 121.821 -1.209 RESID 30 (A): HA 4.171 4.171 3.942 0.229 RESID 30 (A): C 178.288 178.288 178.917 -0.629 RESID 30 (A): CA 53.831 53.831 54.681 -0.850 RESID 30 (A): CB 17.870 17.870 17.983 -0.113 RESID 30 (A): H 8.231 8.231 7.665 0.566 RESID 31 (N): N 114.606 114.606 115.920 -1.314 RESID 31 (N): HA 4.756 4.756 4.717 0.039 RESID 31 (N): C 176.027 176.027 176.819 -0.792 RESID 31 (N): CA 53.459 53.459 53.534 -0.075 RESID 31 (N): CB 38.974 38.974 39.965 -0.991 RESID 31 (N): H 7.807 7.807 7.977 -0.170 RESID 32 (G): N 106.961 106.961 108.822 -1.861 RESID 32 (G): C 174.785 174.785 173.405 1.380 RESID 32 (G): CA 45.963 45.963 45.332 0.631 RESID 32 (G): H 8.037 8.037 8.041 -0.004 RESID 33 (G): N 107.132 107.132 108.856 -1.724 RESID 33 (G): C 173.780 173.780 173.486 0.294 RESID 33 (G): CA 45.494 45.494 45.192 0.302 RESID 33 (G): H 8.169 8.169 7.899 0.270 RESID 34 (N): N 116.979 116.979 118.109 -1.130 RESID 34 (N): HA 4.713 4.713 4.256 0.457 RESID 34 (N): C 175.053 175.053 175.570 -0.517 RESID 34 (N): CA 53.002 53.002 53.509 -0.507 RESID 34 (N): CB 38.808 38.808 37.420 1.388 RESID 34 (N): H 7.772 7.772 8.638 -0.866 RESID 35 (G): N 106.851 106.851 107.124 -0.273 RESID 35 (G): C 173.217 173.217 175.264 -2.047 RESID 35 (G): CA 45.105 45.105 46.211 -1.106 RESID 35 (G): H 7.887 7.887 8.789 -0.902 RESID 36 (F): N 118.642 118.642 119.237 -0.595 RESID 36 (F): HA 4.556 4.556 4.866 -0.310 RESID 36 (F): C 174.885 174.885 175.029 -0.144 RESID 36 (F): CA 57.973 57.973 57.498 0.474 RESID 36 (F): CB 39.520 39.520 38.840 0.680 RESID 36 (F): H 7.565 7.565 8.705 -1.140 N HA C CA CB H RESID 3 (Y): 3.518 0.171 0.478 0.770 0.964 -0.249 RESID 4 (G): -8.266 ----- -0.134 0.874 ----- -1.241 RESID 5 (N): -5.049 -0.092 0.264 0.886 0.135 -0.265 RESID 6 (G): -4.469 ----- -0.702 0.689 ----- -0.426 RESID 7 (V): -0.549 -0.026 -0.214 1.737 0.366 -0.116 RESID 8 (H): 1.029 0.156 0.530 0.730 -0.762 0.067 RESID 9 (S): 1.513 0.326 -0.069 0.679 1.925 0.597 RESID 10 (T): 4.154 0.238 -0.039 0.133 0.688 -0.585 RESID 11 (K): -1.305 0.207 -0.392 -0.875 0.514 -0.098 RESID 12 (S): 1.200 0.095 0.183 -0.048 -0.376 0.319 RESID 13 (G): 2.445 ----- -0.117 0.699 ----- 0.080 RESID 14 (S): -3.485 0.559 -0.494 -0.715 0.628 0.043 RESID 15 (S): -0.310 0.101 -0.314 -1.490 0.333 -0.214 RESID 16 (V): 1.643 0.259 -0.974 -1.273 0.939 0.242 RESID 17 (N): 0.098 0.259 -0.986 -1.608 0.121 0.756 RESID 18 (W): 0.949 -0.098 -1.512 1.844 -0.374 0.535 RESID 19 (G): -1.551 ----- 1.258 0.066 ----- -0.067 RESID 20 (E): -0.073 0.133 -0.869 -0.410 -1.584 0.497 RESID 21 (A): 0.809 0.019 0.527 0.591 -0.667 0.248 RESID 22 (F): 2.154 0.442 0.302 -0.113 1.023 1.211 RESID 23 (S): -1.969 0.202 1.061 0.213 0.083 0.006 RESID 24 (A): 2.588 0.217 0.697 0.377 -0.544 0.681 RESID 25 (G): 0.093 ----- -0.445 0.428 ----- 0.560 RESID 26 (V): -1.663 0.115 0.331 -0.186 -0.091 0.895 RESID 27 (H): -3.338 -0.072 -0.961 -0.031 -2.282 0.180 RESID 28 (R): -0.270 0.041 -0.373 -0.193 -0.124 0.392 RESID 29 (L): 1.235 -0.186 0.711 -0.614 0.662 0.489 RESID 30 (A): -1.209 0.229 -0.629 -0.850 -0.113 0.566 RESID 31 (N): -1.314 0.039 -0.792 -0.075 -0.991 -0.170 RESID 32 (G): -1.861 ----- 1.380 0.631 ----- -0.004 RESID 33 (G): -1.724 ----- 0.294 0.302 ----- 0.270 RESID 34 (N): -1.130 0.457 -0.517 -0.507 1.388 -0.866 RESID 35 (G): -0.273 ----- -2.047 -1.106 ----- -0.902 RESID 36 (F): -0.595 -0.310 -0.144 0.474 0.680 -1.140 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 35 Average Difference: 0.448 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 43 Average Difference: -0.100 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 35 Average Difference: 0.165 +/- 0.763 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 35 Average Difference: -0.033 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 27 Average Difference: -0.074 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 35 Average Difference: -0.078 +/- 0.561 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 119.513 2.022 RESID 2 (Y): HA 4.601 4.601 4.637 -0.036 RESID 2 (Y): C 174.757 174.757 174.763 -0.006 RESID 2 (Y): CA 58.152 58.152 56.898 1.254 RESID 2 (Y): CB 38.953 38.953 40.024 -1.071 RESID 2 (Y): H 8.168 8.168 8.279 -0.111 RESID 3 (Y): N 122.158 122.158 120.270 1.888 RESID 3 (Y): HA 4.510 4.510 4.323 0.187 RESID 3 (Y): C 175.668 175.668 175.579 0.089 RESID 3 (Y): CA 58.044 58.044 58.419 -0.375 RESID 3 (Y): CB 38.872 38.872 38.637 0.235 RESID 3 (Y): H 7.725 7.725 8.066 -0.341 RESID 4 (G): N 106.651 106.651 107.424 -0.773 RESID 4 (G): C 173.486 173.486 173.622 -0.136 RESID 4 (G): CA 45.507 45.507 45.349 0.159 RESID 4 (G): H 6.904 6.904 8.284 -1.380 RESID 5 (N): N 116.578 116.578 122.064 -5.486 RESID 5 (N): HA 4.735 4.735 4.094 0.641 RESID 5 (N): C 175.955 175.955 174.889 1.066 RESID 5 (N): CA 53.578 53.578 52.874 0.704 RESID 5 (N): CB 38.360 38.360 37.769 0.591 RESID 5 (N): H 7.979 7.979 8.678 -0.699 RESID 6 (G): N 107.525 107.525 108.505 -0.980 RESID 6 (G): C 174.941 174.941 174.254 0.687 RESID 6 (G): CA 45.910 45.910 44.768 1.142 RESID 6 (G): H 8.215 8.215 8.252 -0.037 RESID 7 (V): N 120.385 120.385 123.337 -2.952 RESID 7 (V): HA 3.903 3.903 3.941 -0.038 RESID 7 (V): C 176.642 176.642 175.360 1.282 RESID 7 (V): CA 64.618 64.618 63.279 1.339 RESID 7 (V): CB 31.977 31.977 31.865 0.112 RESID 7 (V): H 7.798 7.798 8.684 -0.886 RESID 8 (H): N 118.140 118.140 116.103 2.037 RESID 8 (H): HA 4.664 4.664 4.673 -0.009 RESID 8 (H): C 175.134 175.134 175.505 -0.371 RESID 8 (H): CA 56.636 56.636 57.051 -0.415 RESID 8 (H): CB 28.514 28.514 30.053 -1.539 RESID 8 (H): H 8.194 8.194 7.926 0.268 RESID 9 (S): N 114.728 114.728 113.485 1.243 RESID 9 (S): HA 4.498 4.498 4.193 0.305 RESID 9 (S): C 175.246 175.246 175.485 -0.239 RESID 9 (S): CA 59.526 59.526 59.259 0.267 RESID 9 (S): CB 63.756 63.756 62.435 1.321 RESID 9 (S): H 8.240 8.240 8.695 -0.455 RESID 10 (T): N 114.697 114.697 111.849 2.848 RESID 10 (T): HA 4.329 4.329 3.847 0.482 RESID 10 (T): C 175.749 175.749 176.533 -0.784 RESID 10 (T): CA 63.491 63.491 64.276 -0.785 RESID 10 (T): CB 69.651 69.651 69.026 0.625 RESID 10 (T): H 8.063 8.063 7.646 0.417 RESID 11 (K): N 121.372 121.372 122.663 -1.291 RESID 11 (K): HA 4.276 4.276 3.976 0.300 RESID 11 (K): C 177.515 177.515 178.340 -0.825 RESID 11 (K): CA 57.803 57.803 58.501 -0.698 RESID 11 (K): CB 32.240 32.240 31.716 0.524 RESID 11 (K): H 8.190 8.190 8.183 0.007 RESID 12 (S): N 114.402 114.402 112.654 1.748 RESID 12 (S): HA 4.345 4.345 4.235 0.110 RESID 12 (S): C 175.615 175.615 174.206 1.409 RESID 12 (S): CA 59.910 59.910 58.922 0.988 RESID 12 (S): CB 63.393 63.393 63.555 -0.162 RESID 12 (S): H 8.031 8.031 7.819 0.212 RESID 13 (G): N 109.228 109.228 107.588 1.640 RESID 13 (G): C 174.852 174.852 174.031 0.821 RESID 13 (G): CA 46.158 46.158 44.499 1.659 RESID 13 (G): H 8.208 8.208 7.333 0.875 RESID 14 (S): N 114.471 114.471 118.479 -4.008 RESID 14 (S): HA 4.453 4.453 3.714 0.739 RESID 14 (S): C 175.138 175.138 175.911 -0.773 RESID 14 (S): CA 59.818 59.818 61.916 -2.098 RESID 14 (S): CB 63.627 63.627 62.984 0.643 RESID 14 (S): H 8.026 8.026 8.554 -0.528 RESID 15 (S): N 116.552 116.552 115.297 1.255 RESID 15 (S): HA 4.399 4.399 4.193 0.206 RESID 15 (S): C 175.227 175.227 176.029 -0.802 RESID 15 (S): CA 60.140 60.140 60.410 -0.271 RESID 15 (S): CB 63.421 63.421 62.855 0.566 RESID 15 (S): H 7.929 7.929 8.067 -0.138 RESID 16 (V): N 121.139 121.139 119.066 2.073 RESID 16 (V): HA 3.974 3.974 3.691 0.283 RESID 16 (V): C 176.534 176.534 176.762 -0.228 RESID 16 (V): CA 64.399 64.399 64.836 -0.437 RESID 16 (V): CB 32.340 32.340 30.806 1.534 RESID 16 (V): H 7.714 7.714 7.918 -0.204 RESID 17 (N): N 118.859 118.859 119.268 -0.409 RESID 17 (N): HA 4.671 4.671 4.196 0.475 RESID 17 (N): C 176.441 176.441 176.900 -0.459 RESID 17 (N): CA 54.677 54.677 56.317 -1.640 RESID 17 (N): CB 38.391 38.391 38.152 0.239 RESID 17 (N): H 7.911 7.911 7.624 0.287 RESID 18 (W): N 120.726 120.726 119.841 0.885 RESID 18 (W): HA 4.433 4.433 3.703 0.730 RESID 18 (W): C 177.560 177.560 178.535 -0.975 RESID 18 (W): CA 60.377 60.377 58.015 2.362 RESID 18 (W): CB 29.033 29.033 28.571 0.462 RESID 18 (W): H 8.039 8.039 6.605 1.434 RESID 19 (G): N 105.364 105.364 106.487 -1.123 RESID 19 (G): C 176.892 176.892 176.333 0.559 RESID 19 (G): CA 47.179 47.179 47.030 0.149 RESID 19 (G): H 8.296 8.296 7.815 0.481 RESID 20 (E): N 121.584 121.584 121.545 0.039 RESID 20 (E): HA 4.114 4.114 3.989 0.125 RESID 20 (E): C 177.675 177.675 178.370 -0.695 RESID 20 (E): CA 58.951 58.951 59.159 -0.208 RESID 20 (E): CB 27.959 27.959 29.325 -1.366 RESID 20 (E): H 8.197 8.197 7.991 0.206 RESID 21 (A): N 122.398 122.398 121.329 1.069 RESID 21 (A): HA 4.083 4.083 4.132 -0.049 RESID 21 (A): C 180.474 180.474 180.180 0.294 RESID 21 (A): CA 55.353 55.353 54.695 0.658 RESID 21 (A): CB 17.498 17.498 18.565 -1.067 RESID 21 (A): H 8.009 8.009 7.818 0.191 RESID 22 (F): N 119.669 119.669 117.526 2.143 RESID 22 (F): HA 4.181 4.181 4.310 -0.129 RESID 22 (F): C 177.821 177.821 178.248 -0.427 RESID 22 (F): CA 60.999 60.999 58.010 2.989 RESID 22 (F): CB 39.069 39.069 37.579 1.490 RESID 22 (F): H 8.808 8.808 8.417 0.391 RESID 23 (S): N 113.323 113.323 116.678 -3.355 RESID 23 (S): HA 4.099 4.099 4.202 -0.103 RESID 23 (S): C 177.249 177.249 176.164 1.085 RESID 23 (S): CA 61.472 61.472 61.335 0.137 RESID 23 (S): CB 62.959 62.959 62.788 0.170 RESID 23 (S): H 8.215 8.215 8.356 -0.141 RESID 24 (A): N 125.729 125.729 121.790 3.939 RESID 24 (A): HA 4.140 4.140 4.287 -0.147 RESID 24 (A): C 180.096 180.096 178.858 1.238 RESID 24 (A): CA 55.575 55.575 53.771 1.804 RESID 24 (A): CB 17.472 17.472 18.479 -1.007 RESID 24 (A): H 8.438 8.438 7.939 0.499 RESID 25 (G): N 106.125 106.125 106.138 -0.013 RESID 25 (G): C 175.925 175.925 176.227 -0.302 RESID 25 (G): CA 47.045 47.045 45.274 1.771 RESID 25 (G): H 8.045 8.045 8.139 -0.094 RESID 26 (V): N 120.744 120.744 120.448 0.296 RESID 26 (V): HA 3.623 3.623 3.577 0.046 RESID 26 (V): C 177.956 177.956 176.532 1.424 RESID 26 (V): CA 66.325 66.325 66.121 0.204 RESID 26 (V): CB 31.580 31.580 31.527 0.053 RESID 26 (V): H 8.101 8.101 7.690 0.411 RESID 27 (H): N 115.112 115.112 119.012 -3.900 RESID 27 (H): HA 4.192 4.192 4.309 -0.117 RESID 27 (H): C 176.407 176.407 177.551 -1.144 RESID 27 (H): CA 59.524 59.524 60.462 -0.938 RESID 27 (H): CB 27.572 27.572 29.686 -2.114 RESID 27 (H): H 8.001 8.001 7.891 0.110 RESID 28 (R): N 119.052 119.052 118.695 0.357 RESID 28 (R): HA 4.120 4.120 4.147 -0.027 RESID 28 (R): C 178.348 178.348 178.708 -0.360 RESID 28 (R): CA 59.076 59.076 58.466 0.610 RESID 28 (R): CB 29.761 29.761 29.904 -0.142 RESID 28 (R): H 8.082 8.082 8.189 -0.107 RESID 29 (L): N 120.210 120.210 118.760 1.450 RESID 29 (L): HA 4.132 4.132 4.357 -0.225 RESID 29 (L): C 179.126 179.126 178.413 0.713 RESID 29 (L): CA 57.425 57.425 57.622 -0.197 RESID 29 (L): CB 42.057 42.057 41.059 0.998 RESID 29 (L): H 8.056 8.056 7.641 0.415 RESID 30 (A): N 120.612 120.612 122.239 -1.627 RESID 30 (A): HA 4.171 4.171 3.948 0.223 RESID 30 (A): C 178.288 178.288 179.055 -0.767 RESID 30 (A): CA 53.831 53.831 54.744 -0.913 RESID 30 (A): CB 17.870 17.870 18.424 -0.554 RESID 30 (A): H 8.231 8.231 8.360 -0.129 RESID 31 (N): N 114.606 114.606 115.323 -0.717 RESID 31 (N): HA 4.756 4.756 4.676 0.080 RESID 31 (N): C 176.027 176.027 176.273 -0.246 RESID 31 (N): CA 53.459 53.459 53.700 -0.241 RESID 31 (N): CB 38.974 38.974 39.948 -0.974 RESID 31 (N): H 7.807 7.807 8.216 -0.409 RESID 32 (G): N 106.961 106.961 107.282 -0.321 RESID 32 (G): C 174.785 174.785 173.275 1.510 RESID 32 (G): CA 45.963 45.963 45.216 0.747 RESID 32 (G): H 8.037 8.037 8.151 -0.114 RESID 33 (G): N 107.132 107.132 108.323 -1.191 RESID 33 (G): C 173.780 173.780 174.331 -0.551 RESID 33 (G): CA 45.494 45.494 44.949 0.545 RESID 33 (G): H 8.169 8.169 8.124 0.045 RESID 34 (N): N 116.979 116.979 119.312 -2.333 RESID 34 (N): HA 4.713 4.713 4.920 -0.207 RESID 34 (N): C 175.053 175.053 175.586 -0.533 RESID 34 (N): CA 53.002 53.002 53.730 -0.729 RESID 34 (N): CB 38.808 38.808 38.294 0.514 RESID 34 (N): H 7.772 7.772 7.942 -0.170 RESID 35 (G): N 106.851 106.851 106.612 0.239 RESID 35 (G): C 173.217 173.217 174.610 -1.393 RESID 35 (G): CA 45.105 45.105 44.672 0.433 RESID 35 (G): H 7.887 7.887 8.160 -0.273 RESID 36 (F): N 118.642 118.642 119.588 -0.946 RESID 36 (F): HA 4.556 4.556 4.725 -0.169 RESID 36 (F): C 174.885 174.885 174.785 0.100 RESID 36 (F): CA 57.973 57.973 57.104 0.869 RESID 36 (F): CB 39.520 39.520 39.294 0.226 RESID 36 (F): H 7.565 7.565 8.105 -0.540 N HA C CA CB H RESID 3 (Y): 1.888 0.187 0.089 -0.375 0.235 -0.341 RESID 4 (G): -0.773 ----- -0.136 0.159 ----- -1.380 RESID 5 (N): -5.486 0.641 1.066 0.704 0.591 -0.699 RESID 6 (G): -0.980 ----- 0.687 1.142 ----- -0.037 RESID 7 (V): -2.952 -0.038 1.282 1.339 0.112 -0.886 RESID 8 (H): 2.037 -0.009 -0.371 -0.415 -1.539 0.268 RESID 9 (S): 1.243 0.305 -0.239 0.267 1.321 -0.455 RESID 10 (T): 2.848 0.482 -0.784 -0.785 0.625 0.417 RESID 11 (K): -1.291 0.300 -0.825 -0.698 0.524 0.007 RESID 12 (S): 1.748 0.110 1.409 0.988 -0.162 0.212 RESID 13 (G): 1.640 ----- 0.821 1.659 ----- 0.875 RESID 14 (S): -4.008 0.739 -0.773 -2.098 0.643 -0.528 RESID 15 (S): 1.255 0.206 -0.802 -0.271 0.566 -0.138 RESID 16 (V): 2.073 0.283 -0.228 -0.437 1.534 -0.204 RESID 17 (N): -0.409 0.475 -0.459 -1.640 0.239 0.287 RESID 18 (W): 0.885 0.730 -0.975 2.362 0.462 1.434 RESID 19 (G): -1.123 ----- 0.559 0.149 ----- 0.481 RESID 20 (E): 0.039 0.125 -0.695 -0.208 -1.366 0.206 RESID 21 (A): 1.069 -0.049 0.294 0.658 -1.067 0.191 RESID 22 (F): 2.143 -0.129 -0.427 2.989 1.490 0.391 RESID 23 (S): -3.355 -0.103 1.085 0.137 0.170 -0.141 RESID 24 (A): 3.939 -0.147 1.238 1.804 -1.007 0.499 RESID 25 (G): -0.013 ----- -0.302 1.771 ----- -0.094 RESID 26 (V): 0.296 0.046 1.424 0.204 0.053 0.411 RESID 27 (H): -3.900 -0.117 -1.144 -0.938 -2.114 0.110 RESID 28 (R): 0.357 -0.027 -0.360 0.610 -0.142 -0.107 RESID 29 (L): 1.450 -0.225 0.713 -0.197 0.998 0.415 RESID 30 (A): -1.627 0.223 -0.767 -0.913 -0.554 -0.129 RESID 31 (N): -0.717 0.080 -0.246 -0.241 -0.974 -0.409 RESID 32 (G): -0.321 ----- 1.510 0.747 ----- -0.114 RESID 33 (G): -1.191 ----- -0.551 0.545 ----- 0.045 RESID 34 (N): -2.333 -0.207 -0.533 -0.729 0.514 -0.170 RESID 35 (G): 0.239 ----- -1.393 0.433 ----- -0.273 RESID 36 (F): -0.946 -0.169 0.100 0.869 0.226 -0.540 DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 35 Average Difference: 0.122 +/- 2.128 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 43 Average Difference: -0.013 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 35 Average Difference: -0.007 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 35 Average Difference: -0.310 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 27 Average Difference: -0.011 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 35 Average Difference: 0.014 +/- 0.507 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 118.179 3.356 RESID 2 (Y): HA 4.601 4.601 5.017 -0.416 RESID 2 (Y): C 174.757 174.757 175.515 -0.758 RESID 2 (Y): CA 58.152 58.152 57.042 1.110 RESID 2 (Y): CB 38.953 38.953 39.590 -0.637 RESID 2 (Y): H 8.168 8.168 7.298 0.870 RESID 3 (Y): N 122.158 122.158 121.501 0.657 RESID 3 (Y): HA 4.510 4.510 4.414 0.096 RESID 3 (Y): C 175.668 175.668 175.895 -0.227 RESID 3 (Y): CA 58.044 58.044 58.806 -0.762 RESID 3 (Y): CB 38.872 38.872 38.270 0.603 RESID 3 (Y): H 7.725 7.725 8.819 -1.094 RESID 4 (G): N 106.651 106.651 106.948 -0.297 RESID 4 (G): C 173.486 173.486 174.239 -0.753 RESID 4 (G): CA 45.507 45.507 44.873 0.634 RESID 4 (G): H 6.904 6.904 8.056 -1.152 RESID 5 (N): N 116.578 116.578 118.040 -1.462 RESID 5 (N): HA 4.735 4.735 4.488 0.247 RESID 5 (N): C 175.955 175.955 175.130 0.825 RESID 5 (N): CA 53.578 53.578 53.459 0.119 RESID 5 (N): CB 38.360 38.360 38.328 0.032 RESID 5 (N): H 7.979 7.979 7.835 0.144 RESID 6 (G): N 107.525 107.525 105.891 1.634 RESID 6 (G): C 174.941 174.941 174.642 0.299 RESID 6 (G): CA 45.910 45.910 45.096 0.814 RESID 6 (G): H 8.215 8.215 7.808 0.407 RESID 7 (V): N 120.385 120.385 119.664 0.721 RESID 7 (V): HA 3.903 3.903 3.859 0.044 RESID 7 (V): C 176.642 176.642 176.297 0.345 RESID 7 (V): CA 64.618 64.618 63.245 1.373 RESID 7 (V): CB 31.977 31.977 31.691 0.286 RESID 7 (V): H 7.798 7.798 8.198 -0.400 RESID 8 (H): N 118.140 118.140 118.886 -0.746 RESID 8 (H): HA 4.664 4.664 4.682 -0.018 RESID 8 (H): C 175.134 175.134 175.372 -0.238 RESID 8 (H): CA 56.636 56.636 55.434 1.202 RESID 8 (H): CB 28.514 28.514 30.337 -1.823 RESID 8 (H): H 8.194 8.194 7.588 0.606 RESID 9 (S): N 114.728 114.728 119.711 -4.983 RESID 9 (S): HA 4.498 4.498 4.528 -0.030 RESID 9 (S): C 175.246 175.246 175.240 0.006 RESID 9 (S): CA 59.526 59.526 58.369 1.157 RESID 9 (S): CB 63.756 63.756 61.705 2.051 RESID 9 (S): H 8.240 8.240 8.877 -0.637 RESID 10 (T): N 114.697 114.697 115.322 -0.625 RESID 10 (T): HA 4.329 4.329 4.208 0.121 RESID 10 (T): C 175.749 175.749 175.831 -0.082 RESID 10 (T): CA 63.491 63.491 64.919 -1.428 RESID 10 (T): CB 69.651 69.651 68.950 0.701 RESID 10 (T): H 8.063 8.063 8.448 -0.385 RESID 11 (K): N 121.372 121.372 121.605 -0.233 RESID 11 (K): HA 4.276 4.276 4.139 0.137 RESID 11 (K): C 177.515 177.515 177.968 -0.453 RESID 11 (K): CA 57.803 57.803 58.290 -0.487 RESID 11 (K): CB 32.240 32.240 30.840 1.400 RESID 11 (K): H 8.190 8.190 8.220 -0.030 RESID 12 (S): N 114.402 114.402 115.403 -1.001 RESID 12 (S): HA 4.345 4.345 4.229 0.116 RESID 12 (S): C 175.615 175.615 175.505 0.110 RESID 12 (S): CA 59.910 59.910 60.132 -0.222 RESID 12 (S): CB 63.393 63.393 63.410 -0.017 RESID 12 (S): H 8.031 8.031 7.647 0.384 RESID 13 (G): N 109.228 109.228 106.904 2.324 RESID 13 (G): C 174.852 174.852 174.031 0.821 RESID 13 (G): CA 46.158 46.158 45.599 0.559 RESID 13 (G): H 8.208 8.208 7.921 0.287 RESID 14 (S): N 114.471 114.471 116.678 -2.207 RESID 14 (S): HA 4.453 4.453 3.914 0.539 RESID 14 (S): C 175.138 175.138 176.229 -1.091 RESID 14 (S): CA 59.818 59.818 61.315 -1.497 RESID 14 (S): CB 63.627 63.627 63.293 0.334 RESID 14 (S): H 8.026 8.026 8.142 -0.116 RESID 15 (S): N 116.552 116.552 118.318 -1.766 RESID 15 (S): HA 4.399 4.399 4.324 0.075 RESID 15 (S): C 175.227 175.227 176.251 -1.024 RESID 15 (S): CA 60.140 60.140 61.862 -1.722 RESID 15 (S): CB 63.421 63.421 62.902 0.519 RESID 15 (S): H 7.929 7.929 8.516 -0.587 RESID 16 (V): N 121.139 121.139 119.851 1.288 RESID 16 (V): HA 3.974 3.974 3.804 0.170 RESID 16 (V): C 176.534 176.534 176.690 -0.156 RESID 16 (V): CA 64.399 64.399 65.276 -0.877 RESID 16 (V): CB 32.340 32.340 31.477 0.863 RESID 16 (V): H 7.714 7.714 7.681 0.033 RESID 17 (N): N 118.859 118.859 118.498 0.361 RESID 17 (N): HA 4.671 4.671 4.486 0.185 RESID 17 (N): C 176.441 176.441 177.120 -0.679 RESID 17 (N): CA 54.677 54.677 56.074 -1.397 RESID 17 (N): CB 38.391 38.391 38.148 0.243 RESID 17 (N): H 7.911 7.911 7.590 0.321 RESID 18 (W): N 120.726 120.726 120.555 0.171 RESID 18 (W): HA 4.433 4.433 4.360 0.073 RESID 18 (W): C 177.560 177.560 178.919 -1.359 RESID 18 (W): CA 60.377 60.377 58.638 1.739 RESID 18 (W): CB 29.033 29.033 29.233 -0.200 RESID 18 (W): H 8.039 8.039 7.111 0.928 RESID 19 (G): N 105.364 105.364 106.984 -1.620 RESID 19 (G): C 176.892 176.892 175.865 1.027 RESID 19 (G): CA 47.179 47.179 47.744 -0.565 RESID 19 (G): H 8.296 8.296 8.918 -0.622 RESID 20 (E): N 121.584 121.584 121.484 0.100 RESID 20 (E): HA 4.114 4.114 4.057 0.057 RESID 20 (E): C 177.675 177.675 178.410 -0.735 RESID 20 (E): CA 58.951 58.951 59.436 -0.485 RESID 20 (E): CB 27.959 27.959 29.369 -1.410 RESID 20 (E): H 8.197 8.197 7.717 0.480 RESID 21 (A): N 122.398 122.398 121.434 0.964 RESID 21 (A): HA 4.083 4.083 4.105 -0.022 RESID 21 (A): C 180.474 180.474 179.998 0.476 RESID 21 (A): CA 55.353 55.353 54.782 0.571 RESID 21 (A): CB 17.498 17.498 18.157 -0.659 RESID 21 (A): H 8.009 8.009 8.006 0.003 RESID 22 (F): N 119.669 119.669 118.056 1.613 RESID 22 (F): HA 4.181 4.181 4.180 0.001 RESID 22 (F): C 177.821 177.821 178.021 -0.200 RESID 22 (F): CA 60.999 60.999 60.837 0.162 RESID 22 (F): CB 39.069 39.069 38.076 0.993 RESID 22 (F): H 8.808 8.808 7.515 1.293 RESID 23 (S): N 113.323 113.323 115.585 -2.262 RESID 23 (S): HA 4.099 4.099 4.118 -0.019 RESID 23 (S): C 177.249 177.249 176.609 0.640 RESID 23 (S): CA 61.472 61.472 61.798 -0.326 RESID 23 (S): CB 62.959 62.959 62.906 0.053 RESID 23 (S): H 8.215 8.215 8.652 -0.437 RESID 24 (A): N 125.729 125.729 122.172 3.557 RESID 24 (A): HA 4.140 4.140 4.062 0.078 RESID 24 (A): C 180.096 180.096 179.506 0.590 RESID 24 (A): CA 55.575 55.575 54.723 0.852 RESID 24 (A): CB 17.472 17.472 18.385 -0.913 RESID 24 (A): H 8.438 8.438 8.320 0.118 RESID 25 (G): N 106.125 106.125 105.780 0.345 RESID 25 (G): C 175.925 175.925 176.018 -0.093 RESID 25 (G): CA 47.045 47.045 46.087 0.959 RESID 25 (G): H 8.045 8.045 8.005 0.040 RESID 26 (V): N 120.744 120.744 123.190 -2.446 RESID 26 (V): HA 3.623 3.623 3.568 0.055 RESID 26 (V): C 177.956 177.956 177.467 0.489 RESID 26 (V): CA 66.325 66.325 67.448 -1.123 RESID 26 (V): CB 31.580 31.580 31.409 0.171 RESID 26 (V): H 8.101 8.101 8.126 -0.025 RESID 27 (H): N 115.112 115.112 118.893 -3.781 RESID 27 (H): HA 4.192 4.192 4.266 -0.074 RESID 27 (H): C 176.407 176.407 177.195 -0.788 RESID 27 (H): CA 59.524 59.524 60.008 -0.484 RESID 27 (H): CB 27.572 27.572 30.067 -2.495 RESID 27 (H): H 8.001 8.001 8.076 -0.075 RESID 28 (R): N 119.052 119.052 118.562 0.490 RESID 28 (R): HA 4.120 4.120 4.190 -0.070 RESID 28 (R): C 178.348 178.348 179.222 -0.874 RESID 28 (R): CA 59.076 59.076 58.605 0.471 RESID 28 (R): CB 29.761 29.761 29.951 -0.190 RESID 28 (R): H 8.082 8.082 8.039 0.043 RESID 29 (L): N 120.210 120.210 119.567 0.643 RESID 29 (L): HA 4.132 4.132 4.175 -0.043 RESID 29 (L): C 179.126 179.126 178.729 0.397 RESID 29 (L): CA 57.425 57.425 57.387 0.038 RESID 29 (L): CB 42.057 42.057 41.807 0.250 RESID 29 (L): H 8.056 8.056 8.643 -0.587 RESID 30 (A): N 120.612 120.612 120.655 -0.043 RESID 30 (A): HA 4.171 4.171 4.087 0.084 RESID 30 (A): C 178.288 178.288 178.281 0.007 RESID 30 (A): CA 53.831 53.831 54.552 -0.721 RESID 30 (A): CB 17.870 17.870 18.075 -0.205 RESID 30 (A): H 8.231 8.231 7.819 0.412 RESID 31 (N): N 114.606 114.606 117.290 -2.684 RESID 31 (N): HA 4.756 4.756 4.680 0.076 RESID 31 (N): C 176.027 176.027 175.332 0.695 RESID 31 (N): CA 53.459 53.459 53.772 -0.313 RESID 31 (N): CB 38.974 38.974 40.467 -1.492 RESID 31 (N): H 7.807 7.807 7.712 0.095 RESID 32 (G): N 106.961 106.961 106.435 0.526 RESID 32 (G): C 174.785 174.785 173.431 1.354 RESID 32 (G): CA 45.963 45.963 45.539 0.423 RESID 32 (G): H 8.037 8.037 7.629 0.408 RESID 33 (G): N 107.132 107.132 111.720 -4.588 RESID 33 (G): C 173.780 173.780 173.662 0.118 RESID 33 (G): CA 45.494 45.494 45.291 0.202 RESID 33 (G): H 8.169 8.169 8.338 -0.169 RESID 34 (N): N 116.979 116.979 115.582 1.397 RESID 34 (N): HA 4.713 4.713 4.467 0.246 RESID 34 (N): C 175.053 175.053 176.948 -1.895 RESID 34 (N): CA 53.002 53.002 53.397 -0.395 RESID 34 (N): CB 38.808 38.808 37.018 1.790 RESID 34 (N): H 7.772 7.772 8.359 -0.587 RESID 35 (G): N 106.851 106.851 107.084 -0.233 RESID 35 (G): C 173.217 173.217 174.521 -1.304 RESID 35 (G): CA 45.105 45.105 46.761 -1.656 RESID 35 (G): H 7.887 7.887 8.054 -0.167 RESID 36 (F): N 118.642 118.642 119.278 -0.636 RESID 36 (F): HA 4.556 4.556 4.747 -0.191 RESID 36 (F): C 174.885 174.885 175.028 -0.143 RESID 36 (F): CA 57.973 57.973 56.858 1.115 RESID 36 (F): CB 39.520 39.520 38.999 0.521 RESID 36 (F): H 7.565 7.565 8.075 -0.510 N HA C CA CB H RESID 3 (Y): 0.657 0.096 -0.227 -0.762 0.603 -1.094 RESID 4 (G): -0.297 ----- -0.753 0.634 ----- -1.152 RESID 5 (N): -1.462 0.247 0.825 0.119 0.032 0.144 RESID 6 (G): 1.634 ----- 0.299 0.814 ----- 0.407 RESID 7 (V): 0.721 0.044 0.345 1.373 0.286 -0.400 RESID 8 (H): -0.746 -0.018 -0.238 1.202 -1.823 0.606 RESID 9 (S): -4.983 -0.030 0.006 1.157 2.051 -0.637 RESID 10 (T): -0.625 0.121 -0.082 -1.428 0.701 -0.385 RESID 11 (K): -0.233 0.137 -0.453 -0.487 1.400 -0.030 RESID 12 (S): -1.001 0.116 0.110 -0.222 -0.017 0.384 RESID 13 (G): 2.324 ----- 0.821 0.559 ----- 0.287 RESID 14 (S): -2.207 0.539 -1.091 -1.497 0.334 -0.116 RESID 15 (S): -1.766 0.075 -1.024 -1.722 0.519 -0.587 RESID 16 (V): 1.288 0.170 -0.156 -0.877 0.863 0.033 RESID 17 (N): 0.361 0.185 -0.679 -1.397 0.243 0.321 RESID 18 (W): 0.171 0.073 -1.359 1.739 -0.200 0.928 RESID 19 (G): -1.620 ----- 1.027 -0.565 ----- -0.622 RESID 20 (E): 0.100 0.057 -0.735 -0.485 -1.410 0.480 RESID 21 (A): 0.964 -0.022 0.476 0.571 -0.659 0.003 RESID 22 (F): 1.613 0.001 -0.200 0.162 0.993 1.293 RESID 23 (S): -2.262 -0.019 0.640 -0.326 0.053 -0.437 RESID 24 (A): 3.557 0.078 0.590 0.852 -0.913 0.118 RESID 25 (G): 0.345 ----- -0.093 0.959 ----- 0.040 RESID 26 (V): -2.446 0.055 0.489 -1.123 0.171 -0.025 RESID 27 (H): -3.781 -0.074 -0.788 -0.484 -2.495 -0.075 RESID 28 (R): 0.490 -0.070 -0.874 0.471 -0.190 0.043 RESID 29 (L): 0.643 -0.043 0.397 0.038 0.250 -0.587 RESID 30 (A): -0.043 0.084 0.007 -0.721 -0.205 0.412 RESID 31 (N): -2.684 0.076 0.695 -0.313 -1.492 0.095 RESID 32 (G): 0.526 ----- 1.354 0.423 ----- 0.408 RESID 33 (G): -4.588 ----- 0.118 0.202 ----- -0.169 RESID 34 (N): 1.397 0.246 -1.895 -0.395 1.790 -0.587 RESID 35 (G): -0.233 ----- -1.304 -1.656 ----- -0.167 RESID 36 (F): -0.636 -0.191 -0.143 1.115 0.521 -0.510 DATA CS_STAT_INFO N RMS: 1.965 ppm Count: 35 Average Difference: 0.328 +/- 1.965 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 43 Average Difference: -0.030 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.749 ppm Count: 35 Average Difference: 0.133 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 35 Average Difference: 0.027 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 27 Average Difference: -0.028 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 35 Average Difference: 0.020 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 119.554 1.981 RESID 2 (Y): HA 4.601 4.601 4.594 0.007 RESID 2 (Y): C 174.757 174.757 173.260 1.497 RESID 2 (Y): CA 58.152 58.152 56.722 1.430 RESID 2 (Y): CB 38.953 38.953 42.114 -3.160 RESID 2 (Y): H 8.168 8.168 8.226 -0.058 RESID 3 (Y): N 122.158 122.158 121.368 0.790 RESID 3 (Y): HA 4.510 4.510 4.661 -0.151 RESID 3 (Y): C 175.668 175.668 176.174 -0.506 RESID 3 (Y): CA 58.044 58.044 59.078 -1.034 RESID 3 (Y): CB 38.872 38.872 38.556 0.316 RESID 3 (Y): H 7.725 7.725 8.904 -1.179 RESID 4 (G): N 106.651 106.651 115.375 -8.724 RESID 4 (G): C 173.486 173.486 172.989 0.497 RESID 4 (G): CA 45.507 45.507 44.677 0.830 RESID 4 (G): H 6.904 6.904 8.454 -1.550 RESID 5 (N): N 116.578 116.578 116.980 -0.402 RESID 5 (N): HA 4.735 4.735 4.817 -0.082 RESID 5 (N): C 175.955 175.955 173.388 2.567 RESID 5 (N): CA 53.578 53.578 52.155 1.423 RESID 5 (N): CB 38.360 38.360 39.996 -1.636 RESID 5 (N): H 7.979 7.979 7.753 0.226 RESID 6 (G): N 107.525 107.525 108.777 -1.252 RESID 6 (G): C 174.941 174.941 174.641 0.300 RESID 6 (G): CA 45.910 45.910 44.966 0.944 RESID 6 (G): H 8.215 8.215 8.497 -0.282 RESID 7 (V): N 120.385 120.385 122.040 -1.655 RESID 7 (V): HA 3.903 3.903 3.833 0.070 RESID 7 (V): C 176.642 176.642 176.289 0.353 RESID 7 (V): CA 64.618 64.618 64.361 0.257 RESID 7 (V): CB 31.977 31.977 31.483 0.494 RESID 7 (V): H 7.798 7.798 8.280 -0.482 RESID 8 (H): N 118.140 118.140 116.146 1.994 RESID 8 (H): HA 4.664 4.664 4.650 0.014 RESID 8 (H): C 175.134 175.134 177.000 -1.866 RESID 8 (H): CA 56.636 56.636 58.330 -1.694 RESID 8 (H): CB 28.514 28.514 29.058 -0.544 RESID 8 (H): H 8.194 8.194 8.083 0.111 RESID 9 (S): N 114.728 114.728 116.509 -1.781 RESID 9 (S): HA 4.498 4.498 4.264 0.234 RESID 9 (S): C 175.246 175.246 176.168 -0.922 RESID 9 (S): CA 59.526 59.526 61.250 -1.724 RESID 9 (S): CB 63.756 63.756 62.659 1.097 RESID 9 (S): H 8.240 8.240 7.748 0.492 RESID 10 (T): N 114.697 114.697 116.622 -1.925 RESID 10 (T): HA 4.329 4.329 4.143 0.186 RESID 10 (T): C 175.749 175.749 176.176 -0.427 RESID 10 (T): CA 63.491 63.491 64.234 -0.743 RESID 10 (T): CB 69.651 69.651 68.875 0.776 RESID 10 (T): H 8.063 8.063 7.745 0.318 RESID 11 (K): N 121.372 121.372 121.211 0.161 RESID 11 (K): HA 4.276 4.276 4.045 0.231 RESID 11 (K): C 177.515 177.515 178.136 -0.621 RESID 11 (K): CA 57.803 57.803 59.206 -1.403 RESID 11 (K): CB 32.240 32.240 32.427 -0.187 RESID 11 (K): H 8.190 8.190 7.811 0.379 RESID 12 (S): N 114.402 114.402 112.651 1.751 RESID 12 (S): HA 4.345 4.345 4.322 0.023 RESID 12 (S): C 175.615 175.615 174.661 0.954 RESID 12 (S): CA 59.910 59.910 59.768 0.142 RESID 12 (S): CB 63.393 63.393 63.812 -0.419 RESID 12 (S): H 8.031 8.031 8.097 -0.066 RESID 13 (G): N 109.228 109.228 108.968 0.260 RESID 13 (G): C 174.852 174.852 173.617 1.235 RESID 13 (G): CA 46.158 46.158 45.322 0.836 RESID 13 (G): H 8.208 8.208 7.514 0.694 RESID 14 (S): N 114.471 114.471 121.205 -6.734 RESID 14 (S): HA 4.453 4.453 3.911 0.542 RESID 14 (S): C 175.138 175.138 175.975 -0.837 RESID 14 (S): CA 59.818 59.818 62.037 -2.219 RESID 14 (S): CB 63.627 63.627 63.387 0.240 RESID 14 (S): H 8.026 8.026 8.220 -0.194 RESID 15 (S): N 116.552 116.552 116.694 -0.142 RESID 15 (S): HA 4.399 4.399 4.584 -0.185 RESID 15 (S): C 175.227 175.227 175.773 -0.546 RESID 15 (S): CA 60.140 60.140 60.673 -0.533 RESID 15 (S): CB 63.421 63.421 62.960 0.461 RESID 15 (S): H 7.929 7.929 8.634 -0.705 RESID 16 (V): N 121.139 121.139 119.843 1.296 RESID 16 (V): HA 3.974 3.974 3.745 0.229 RESID 16 (V): C 176.534 176.534 177.646 -1.112 RESID 16 (V): CA 64.399 64.399 65.742 -1.343 RESID 16 (V): CB 32.340 32.340 31.772 0.568 RESID 16 (V): H 7.714 7.714 7.956 -0.242 RESID 17 (N): N 118.859 118.859 119.482 -0.623 RESID 17 (N): HA 4.671 4.671 4.398 0.273 RESID 17 (N): C 176.441 176.441 177.106 -0.665 RESID 17 (N): CA 54.677 54.677 56.044 -1.367 RESID 17 (N): CB 38.391 38.391 37.804 0.587 RESID 17 (N): H 7.911 7.911 7.762 0.149 RESID 18 (W): N 120.726 120.726 120.001 0.725 RESID 18 (W): HA 4.433 4.433 4.212 0.221 RESID 18 (W): C 177.560 177.560 178.445 -0.885 RESID 18 (W): CA 60.377 60.377 58.989 1.388 RESID 18 (W): CB 29.033 29.033 29.161 -0.128 RESID 18 (W): H 8.039 8.039 7.241 0.798 RESID 19 (G): N 105.364 105.364 106.653 -1.289 RESID 19 (G): C 176.892 176.892 175.901 0.991 RESID 19 (G): CA 47.179 47.179 47.215 -0.036 RESID 19 (G): H 8.296 8.296 8.212 0.084 RESID 20 (E): N 121.584 121.584 121.546 0.038 RESID 20 (E): HA 4.114 4.114 3.977 0.137 RESID 20 (E): C 177.675 177.675 178.630 -0.955 RESID 20 (E): CA 58.951 58.951 59.584 -0.633 RESID 20 (E): CB 27.959 27.959 29.461 -1.502 RESID 20 (E): H 8.197 8.197 7.796 0.401 RESID 21 (A): N 122.398 122.398 121.949 0.449 RESID 21 (A): HA 4.083 4.083 3.993 0.090 RESID 21 (A): C 180.474 180.474 179.777 0.697 RESID 21 (A): CA 55.353 55.353 54.712 0.641 RESID 21 (A): CB 17.498 17.498 17.910 -0.412 RESID 21 (A): H 8.009 8.009 7.345 0.664 RESID 22 (F): N 119.669 119.669 116.500 3.169 RESID 22 (F): HA 4.181 4.181 3.820 0.361 RESID 22 (F): C 177.821 177.821 177.972 -0.151 RESID 22 (F): CA 60.999 60.999 60.372 0.627 RESID 22 (F): CB 39.069 39.069 37.498 1.571 RESID 22 (F): H 8.808 8.808 7.512 1.296 RESID 23 (S): N 113.323 113.323 114.811 -1.488 RESID 23 (S): HA 4.099 4.099 4.026 0.073 RESID 23 (S): C 177.249 177.249 176.368 0.881 RESID 23 (S): CA 61.472 61.472 61.040 0.432 RESID 23 (S): CB 62.959 62.959 62.926 0.033 RESID 23 (S): H 8.215 8.215 8.322 -0.107 RESID 24 (A): N 125.729 125.729 123.695 2.034 RESID 24 (A): HA 4.140 4.140 4.070 0.070 RESID 24 (A): C 180.096 180.096 179.510 0.586 RESID 24 (A): CA 55.575 55.575 54.579 0.996 RESID 24 (A): CB 17.472 17.472 18.314 -0.842 RESID 24 (A): H 8.438 8.438 7.637 0.801 RESID 25 (G): N 106.125 106.125 106.153 -0.028 RESID 25 (G): C 175.925 175.925 175.736 0.189 RESID 25 (G): CA 47.045 47.045 46.974 0.071 RESID 25 (G): H 8.045 8.045 7.774 0.271 RESID 26 (V): N 120.744 120.744 121.233 -0.489 RESID 26 (V): HA 3.623 3.623 3.779 -0.156 RESID 26 (V): C 177.956 177.956 177.507 0.449 RESID 26 (V): CA 66.325 66.325 66.193 0.132 RESID 26 (V): CB 31.580 31.580 31.515 0.065 RESID 26 (V): H 8.101 8.101 7.099 1.002 RESID 27 (H): N 115.112 115.112 118.778 -3.666 RESID 27 (H): HA 4.192 4.192 4.244 -0.052 RESID 27 (H): C 176.407 176.407 177.575 -1.168 RESID 27 (H): CA 59.524 59.524 59.385 0.139 RESID 27 (H): CB 27.572 27.572 29.859 -2.287 RESID 27 (H): H 8.001 8.001 7.716 0.285 RESID 28 (R): N 119.052 119.052 117.305 1.747 RESID 28 (R): HA 4.120 4.120 4.044 0.076 RESID 28 (R): C 178.348 178.348 178.526 -0.178 RESID 28 (R): CA 59.076 59.076 58.332 0.744 RESID 28 (R): CB 29.761 29.761 29.523 0.238 RESID 28 (R): H 8.082 8.082 7.711 0.371 RESID 29 (L): N 120.210 120.210 118.352 1.858 RESID 29 (L): HA 4.132 4.132 4.299 -0.167 RESID 29 (L): C 179.126 179.126 178.699 0.427 RESID 29 (L): CA 57.425 57.425 57.662 -0.237 RESID 29 (L): CB 42.057 42.057 41.096 0.961 RESID 29 (L): H 8.056 8.056 7.661 0.395 RESID 30 (A): N 120.612 120.612 121.800 -1.188 RESID 30 (A): HA 4.171 4.171 4.004 0.167 RESID 30 (A): C 178.288 178.288 178.836 -0.548 RESID 30 (A): CA 53.831 53.831 54.557 -0.726 RESID 30 (A): CB 17.870 17.870 18.093 -0.223 RESID 30 (A): H 8.231 8.231 7.627 0.604 RESID 31 (N): N 114.606 114.606 115.954 -1.348 RESID 31 (N): HA 4.756 4.756 4.682 0.074 RESID 31 (N): C 176.027 176.027 175.657 0.370 RESID 31 (N): CA 53.459 53.459 53.153 0.306 RESID 31 (N): CB 38.974 38.974 40.182 -1.208 RESID 31 (N): H 7.807 7.807 7.822 -0.015 RESID 32 (G): N 106.961 106.961 107.942 -0.981 RESID 32 (G): C 174.785 174.785 173.177 1.608 RESID 32 (G): CA 45.963 45.963 44.883 1.080 RESID 32 (G): H 8.037 8.037 8.253 -0.216 RESID 33 (G): N 107.132 107.132 108.193 -1.061 RESID 33 (G): C 173.780 173.780 173.017 0.763 RESID 33 (G): CA 45.494 45.494 44.650 0.844 RESID 33 (G): H 8.169 8.169 7.801 0.368 RESID 34 (N): N 116.979 116.979 121.013 -4.034 RESID 34 (N): HA 4.713 4.713 4.963 -0.250 RESID 34 (N): C 175.053 175.053 174.346 0.707 RESID 34 (N): CA 53.002 53.002 52.800 0.202 RESID 34 (N): CB 38.808 38.808 38.097 0.711 RESID 34 (N): H 7.772 7.772 8.585 -0.813 RESID 35 (G): N 106.851 106.851 108.144 -1.293 RESID 35 (G): C 173.217 173.217 173.572 -0.355 RESID 35 (G): CA 45.105 45.105 44.814 0.291 RESID 35 (G): H 7.887 7.887 7.620 0.267 RESID 36 (F): N 118.642 118.642 118.649 -0.007 RESID 36 (F): HA 4.556 4.556 4.373 0.183 RESID 36 (F): C 174.885 174.885 174.772 0.113 RESID 36 (F): CA 57.973 57.973 58.359 -0.386 RESID 36 (F): CB 39.520 39.520 38.058 1.462 RESID 36 (F): H 7.565 7.565 8.271 -0.706 N HA C CA CB H RESID 3 (Y): 0.790 -0.151 -0.506 -1.034 0.316 -1.179 RESID 4 (G): -8.724 ----- 0.497 0.830 ----- -1.550 RESID 5 (N): -0.402 -0.082 2.567 1.423 -1.636 0.226 RESID 6 (G): -1.252 ----- 0.300 0.944 ----- -0.282 RESID 7 (V): -1.655 0.070 0.353 0.257 0.494 -0.482 RESID 8 (H): 1.994 0.014 -1.866 -1.694 -0.544 0.111 RESID 9 (S): -1.781 0.234 -0.922 -1.724 1.097 0.492 RESID 10 (T): -1.925 0.186 -0.427 -0.743 0.776 0.318 RESID 11 (K): 0.161 0.231 -0.621 -1.403 -0.187 0.379 RESID 12 (S): 1.751 0.023 0.954 0.142 -0.419 -0.066 RESID 13 (G): 0.260 ----- 1.235 0.836 ----- 0.694 RESID 14 (S): -6.734 0.542 -0.837 -2.219 0.240 -0.194 RESID 15 (S): -0.142 -0.185 -0.546 -0.533 0.461 -0.705 RESID 16 (V): 1.296 0.229 -1.112 -1.343 0.568 -0.242 RESID 17 (N): -0.623 0.273 -0.665 -1.367 0.587 0.149 RESID 18 (W): 0.725 0.221 -0.885 1.388 -0.128 0.798 RESID 19 (G): -1.289 ----- 0.991 -0.036 ----- 0.084 RESID 20 (E): 0.038 0.137 -0.955 -0.633 -1.502 0.401 RESID 21 (A): 0.449 0.090 0.697 0.641 -0.412 0.664 RESID 22 (F): 3.169 0.361 -0.151 0.627 1.571 1.296 RESID 23 (S): -1.488 0.073 0.881 0.432 0.033 -0.107 RESID 24 (A): 2.034 0.070 0.586 0.996 -0.842 0.801 RESID 25 (G): -0.028 ----- 0.189 0.071 ----- 0.271 RESID 26 (V): -0.489 -0.156 0.449 0.132 0.065 1.002 RESID 27 (H): -3.666 -0.052 -1.168 0.139 -2.287 0.285 RESID 28 (R): 1.747 0.076 -0.178 0.744 0.238 0.371 RESID 29 (L): 1.858 -0.167 0.427 -0.237 0.961 0.395 RESID 30 (A): -1.188 0.167 -0.548 -0.726 -0.223 0.604 RESID 31 (N): -1.348 0.074 0.370 0.306 -1.208 -0.015 RESID 32 (G): -0.981 ----- 1.608 1.080 ----- -0.216 RESID 33 (G): -1.061 ----- 0.763 0.844 ----- 0.368 RESID 34 (N): -4.034 -0.250 0.707 0.202 0.711 -0.813 RESID 35 (G): -1.293 ----- -0.355 0.291 ----- 0.267 RESID 36 (F): -0.007 0.183 0.113 -0.386 1.462 -0.706 DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 35 Average Difference: 0.624 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 43 Average Difference: -0.046 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 35 Average Difference: -0.098 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 35 Average Difference: 0.009 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 27 Average Difference: 0.110 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 35 Average Difference: -0.096 +/- 0.600 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): N 121.535 121.535 119.645 1.890 RESID 2 (Y): HA 4.601 4.601 4.689 -0.088 RESID 2 (Y): C 174.757 174.757 176.534 -1.777 RESID 2 (Y): CA 58.152 58.152 59.548 -1.396 RESID 2 (Y): CB 38.953 38.953 39.438 -0.485 RESID 2 (Y): H 8.168 8.168 8.350 -0.182 RESID 3 (Y): N 122.158 122.158 117.627 4.531 RESID 3 (Y): HA 4.510 4.510 4.494 0.016 RESID 3 (Y): C 175.668 175.668 174.686 0.982 RESID 3 (Y): CA 58.044 58.044 59.196 -1.152 RESID 3 (Y): CB 38.872 38.872 39.152 -0.280 RESID 3 (Y): H 7.725 7.725 8.347 -0.622 RESID 4 (G): N 106.651 106.651 108.895 -2.244 RESID 4 (G): C 173.486 173.486 173.121 0.365 RESID 4 (G): CA 45.507 45.507 45.073 0.434 RESID 4 (G): H 6.904 6.904 8.284 -1.379 RESID 5 (N): N 116.578 116.578 118.665 -2.087 RESID 5 (N): HA 4.735 4.735 4.856 -0.121 RESID 5 (N): C 175.955 175.955 175.610 0.345 RESID 5 (N): CA 53.578 53.578 52.985 0.593 RESID 5 (N): CB 38.360 38.360 39.725 -1.365 RESID 5 (N): H 7.979 7.979 7.991 -0.012 RESID 6 (G): N 107.525 107.525 107.830 -0.305 RESID 6 (G): C 174.941 174.941 175.309 -0.368 RESID 6 (G): CA 45.910 45.910 45.178 0.732 RESID 6 (G): H 8.215 8.215 8.947 -0.732 RESID 7 (V): N 120.385 120.385 119.660 0.725 RESID 7 (V): HA 3.903 3.903 3.933 -0.030 RESID 7 (V): C 176.642 176.642 176.177 0.465 RESID 7 (V): CA 64.618 64.618 63.529 1.089 RESID 7 (V): CB 31.977 31.977 31.041 0.936 RESID 7 (V): H 7.798 7.798 8.355 -0.557 RESID 8 (H): N 118.140 118.140 118.053 0.087 RESID 8 (H): HA 4.664 4.664 4.615 0.049 RESID 8 (H): C 175.134 175.134 174.410 0.724 RESID 8 (H): CA 56.636 56.636 55.767 0.869 RESID 8 (H): CB 28.514 28.514 30.943 -2.429 RESID 8 (H): H 8.194 8.194 7.915 0.279 RESID 9 (S): N 114.728 114.728 112.370 2.358 RESID 9 (S): HA 4.498 4.498 4.588 -0.090 RESID 9 (S): C 175.246 175.246 174.363 0.883 RESID 9 (S): CA 59.526 59.526 57.623 1.903 RESID 9 (S): CB 63.756 63.756 65.274 -1.518 RESID 9 (S): H 8.240 8.240 8.220 0.020 RESID 10 (T): N 114.697 114.697 116.540 -1.843 RESID 10 (T): HA 4.329 4.329 4.100 0.229 RESID 10 (T): C 175.749 175.749 176.008 -0.259 RESID 10 (T): CA 63.491 63.491 64.299 -0.808 RESID 10 (T): CB 69.651 69.651 69.081 0.571 RESID 10 (T): H 8.063 8.063 8.498 -0.435 RESID 11 (K): N 121.372 121.372 119.945 1.427 RESID 11 (K): HA 4.276 4.276 4.078 0.198 RESID 11 (K): C 177.515 177.515 178.757 -1.242 RESID 11 (K): CA 57.803 57.803 58.733 -0.930 RESID 11 (K): CB 32.240 32.240 31.758 0.482 RESID 11 (K): H 8.190 8.190 8.168 0.022 RESID 12 (S): N 114.402 114.402 114.166 0.236 RESID 12 (S): HA 4.345 4.345 4.303 0.042 RESID 12 (S): C 175.615 175.615 174.506 1.109 RESID 12 (S): CA 59.910 59.910 59.101 0.809 RESID 12 (S): CB 63.393 63.393 63.740 -0.347 RESID 12 (S): H 8.031 8.031 7.987 0.044 RESID 13 (G): N 109.228 109.228 108.743 0.485 RESID 13 (G): C 174.852 174.852 173.773 1.079 RESID 13 (G): CA 46.158 46.158 44.860 1.298 RESID 13 (G): H 8.208 8.208 7.247 0.961 RESID 14 (S): N 114.471 114.471 119.812 -5.341 RESID 14 (S): HA 4.453 4.453 3.889 0.564 RESID 14 (S): C 175.138 175.138 176.109 -0.971 RESID 14 (S): CA 59.818 59.818 61.830 -2.012 RESID 14 (S): CB 63.627 63.627 63.252 0.375 RESID 14 (S): H 8.026 8.026 8.401 -0.375 RESID 15 (S): N 116.552 116.552 117.223 -0.671 RESID 15 (S): HA 4.399 4.399 4.363 0.036 RESID 15 (S): C 175.227 175.227 176.072 -0.845 RESID 15 (S): CA 60.140 60.140 61.504 -1.364 RESID 15 (S): CB 63.421 63.421 63.008 0.413 RESID 15 (S): H 7.929 7.929 8.580 -0.651 RESID 16 (V): N 121.139 121.139 120.567 0.572 RESID 16 (V): HA 3.974 3.974 3.647 0.327 RESID 16 (V): C 176.534 176.534 177.156 -0.622 RESID 16 (V): CA 64.399 64.399 65.253 -0.854 RESID 16 (V): CB 32.340 32.340 31.493 0.847 RESID 16 (V): H 7.714 7.714 7.787 -0.073 RESID 17 (N): N 118.859 118.859 119.246 -0.387 RESID 17 (N): HA 4.671 4.671 4.207 0.464 RESID 17 (N): C 176.441 176.441 176.500 -0.059 RESID 17 (N): CA 54.677 54.677 55.531 -0.854 RESID 17 (N): CB 38.391 38.391 37.581 0.810 RESID 17 (N): H 7.911 7.911 7.545 0.366 RESID 18 (W): N 120.726 120.726 119.095 1.631 RESID 18 (W): HA 4.433 4.433 4.070 0.363 RESID 18 (W): C 177.560 177.560 178.616 -1.056 RESID 18 (W): CA 60.377 60.377 58.778 1.599 RESID 18 (W): CB 29.033 29.033 28.742 0.291 RESID 18 (W): H 8.039 8.039 6.709 1.330 RESID 19 (G): N 105.364 105.364 105.170 0.194 RESID 19 (G): C 176.892 176.892 175.978 0.914 RESID 19 (G): CA 47.179 47.179 46.374 0.805 RESID 19 (G): H 8.296 8.296 7.758 0.538 RESID 20 (E): N 121.584 121.584 122.377 -0.793 RESID 20 (E): HA 4.114 4.114 3.925 0.189 RESID 20 (E): C 177.675 177.675 178.653 -0.978 RESID 20 (E): CA 58.951 58.951 59.288 -0.337 RESID 20 (E): CB 27.959 27.959 29.203 -1.244 RESID 20 (E): H 8.197 8.197 7.783 0.414 RESID 21 (A): N 122.398 122.398 122.010 0.388 RESID 21 (A): HA 4.083 4.083 3.918 0.165 RESID 21 (A): C 180.474 180.474 179.266 1.208 RESID 21 (A): CA 55.353 55.353 54.957 0.396 RESID 21 (A): CB 17.498 17.498 18.178 -0.680 RESID 21 (A): H 8.009 8.009 7.437 0.572 RESID 22 (F): N 119.669 119.669 115.879 3.790 RESID 22 (F): HA 4.181 4.181 3.888 0.293 RESID 22 (F): C 177.821 177.821 177.597 0.224 RESID 22 (F): CA 60.999 60.999 60.906 0.093 RESID 22 (F): CB 39.069 39.069 38.466 0.603 RESID 22 (F): H 8.808 8.808 7.423 1.385 RESID 23 (S): N 113.323 113.323 115.861 -2.538 RESID 23 (S): HA 4.099 4.099 4.045 0.054 RESID 23 (S): C 177.249 177.249 176.532 0.717 RESID 23 (S): CA 61.472 61.472 61.507 -0.035 RESID 23 (S): CB 62.959 62.959 62.867 0.092 RESID 23 (S): H 8.215 8.215 8.448 -0.233 RESID 24 (A): N 125.729 125.729 122.331 3.398 RESID 24 (A): HA 4.140 4.140 4.156 -0.016 RESID 24 (A): C 180.096 180.096 179.396 0.700 RESID 24 (A): CA 55.575 55.575 54.878 0.697 RESID 24 (A): CB 17.472 17.472 18.123 -0.651 RESID 24 (A): H 8.438 8.438 7.505 0.933 RESID 25 (G): N 106.125 106.125 106.886 -0.761 RESID 25 (G): C 175.925 175.925 176.268 -0.343 RESID 25 (G): CA 47.045 47.045 46.616 0.429 RESID 25 (G): H 8.045 8.045 7.322 0.723 RESID 26 (V): N 120.744 120.744 122.835 -2.091 RESID 26 (V): HA 3.623 3.623 3.551 0.072 RESID 26 (V): C 177.956 177.956 177.400 0.556 RESID 26 (V): CA 66.325 66.325 67.195 -0.870 RESID 26 (V): CB 31.580 31.580 31.719 -0.139 RESID 26 (V): H 8.101 8.101 8.035 0.066 RESID 27 (H): N 115.112 115.112 119.074 -3.962 RESID 27 (H): HA 4.192 4.192 4.249 -0.057 RESID 27 (H): C 176.407 176.407 177.118 -0.711 RESID 27 (H): CA 59.524 59.524 59.849 -0.325 RESID 27 (H): CB 27.572 27.572 29.815 -2.243 RESID 27 (H): H 8.001 8.001 7.791 0.210 RESID 28 (R): N 119.052 119.052 119.095 -0.043 RESID 28 (R): HA 4.120 4.120 3.982 0.138 RESID 28 (R): C 178.348 178.348 179.006 -0.658 RESID 28 (R): CA 59.076 59.076 58.595 0.481 RESID 28 (R): CB 29.761 29.761 29.684 0.077 RESID 28 (R): H 8.082 8.082 7.597 0.485 RESID 29 (L): N 120.210 120.210 119.645 0.565 RESID 29 (L): HA 4.132 4.132 4.131 0.001 RESID 29 (L): C 179.126 179.126 179.167 -0.041 RESID 29 (L): CA 57.425 57.425 57.801 -0.376 RESID 29 (L): CB 42.057 42.057 41.921 0.136 RESID 29 (L): H 8.056 8.056 8.356 -0.300 RESID 30 (A): N 120.612 120.612 120.604 0.008 RESID 30 (A): HA 4.171 4.171 3.992 0.179 RESID 30 (A): C 178.288 178.288 178.134 0.154 RESID 30 (A): CA 53.831 53.831 54.592 -0.761 RESID 30 (A): CB 17.870 17.870 18.211 -0.341 RESID 30 (A): H 8.231 8.231 7.983 0.248 RESID 31 (N): N 114.606 114.606 116.298 -1.692 RESID 31 (N): HA 4.756 4.756 4.532 0.224 RESID 31 (N): C 176.027 176.027 175.132 0.895 RESID 31 (N): CA 53.459 53.459 53.498 -0.039 RESID 31 (N): CB 38.974 38.974 39.391 -0.416 RESID 31 (N): H 7.807 7.807 7.455 0.352 RESID 32 (G): N 106.961 106.961 106.988 -0.027 RESID 32 (G): C 174.785 174.785 173.158 1.627 RESID 32 (G): CA 45.963 45.963 45.032 0.930 RESID 32 (G): H 8.037 8.037 7.238 0.799 RESID 33 (G): N 107.132 107.132 113.063 -5.931 RESID 33 (G): C 173.780 173.780 172.650 1.130 RESID 33 (G): CA 45.494 45.494 45.475 0.019 RESID 33 (G): H 8.169 8.169 7.772 0.397 RESID 34 (N): N 116.979 116.979 120.904 -3.925 RESID 34 (N): HA 4.713 4.713 4.868 -0.155 RESID 34 (N): C 175.053 175.053 174.270 0.783 RESID 34 (N): CA 53.002 53.002 53.281 -0.279 RESID 34 (N): CB 38.808 38.808 40.188 -1.380 RESID 34 (N): H 7.772 7.772 8.467 -0.695 RESID 35 (G): N 106.851 106.851 109.048 -2.197 RESID 35 (G): C 173.217 173.217 173.809 -0.592 RESID 35 (G): CA 45.105 45.105 45.164 -0.059 RESID 35 (G): H 7.887 7.887 8.574 -0.687 RESID 36 (F): N 118.642 118.642 118.769 -0.127 RESID 36 (F): HA 4.556 4.556 4.315 0.241 RESID 36 (F): C 174.885 174.885 174.084 0.801 RESID 36 (F): CA 57.973 57.973 57.760 0.213 RESID 36 (F): CB 39.520 39.520 38.355 1.165 RESID 36 (F): H 7.565 7.565 8.071 -0.506 N HA C CA CB H RESID 3 (Y): 4.531 0.016 0.982 -1.152 -0.280 -0.622 RESID 4 (G): -2.244 ----- 0.365 0.434 ----- -1.379 RESID 5 (N): -2.087 -0.121 0.345 0.593 -1.365 -0.012 RESID 6 (G): -0.305 ----- -0.368 0.732 ----- -0.732 RESID 7 (V): 0.725 -0.030 0.465 1.089 0.936 -0.557 RESID 8 (H): 0.087 0.049 0.724 0.869 -2.429 0.279 RESID 9 (S): 2.358 -0.090 0.883 1.903 -1.518 0.020 RESID 10 (T): -1.843 0.229 -0.259 -0.808 0.571 -0.435 RESID 11 (K): 1.427 0.198 -1.242 -0.930 0.482 0.022 RESID 12 (S): 0.236 0.042 1.109 0.809 -0.347 0.044 RESID 13 (G): 0.485 ----- 1.079 1.298 ----- 0.961 RESID 14 (S): -5.341 0.564 -0.971 -2.012 0.375 -0.375 RESID 15 (S): -0.671 0.036 -0.845 -1.364 0.413 -0.651 RESID 16 (V): 0.572 0.327 -0.622 -0.854 0.847 -0.073 RESID 17 (N): -0.387 0.464 -0.059 -0.854 0.810 0.366 RESID 18 (W): 1.631 0.363 -1.056 1.599 0.291 1.330 RESID 19 (G): 0.194 ----- 0.914 0.805 ----- 0.538 RESID 20 (E): -0.793 0.189 -0.978 -0.337 -1.244 0.414 RESID 21 (A): 0.388 0.165 1.208 0.396 -0.680 0.572 RESID 22 (F): 3.790 0.293 0.224 0.093 0.603 1.385 RESID 23 (S): -2.538 0.054 0.717 -0.035 0.092 -0.233 RESID 24 (A): 3.398 -0.016 0.700 0.697 -0.651 0.933 RESID 25 (G): -0.761 ----- -0.343 0.429 ----- 0.723 RESID 26 (V): -2.091 0.072 0.556 -0.870 -0.139 0.066 RESID 27 (H): -3.962 -0.057 -0.711 -0.325 -2.243 0.210 RESID 28 (R): -0.043 0.138 -0.658 0.481 0.077 0.485 RESID 29 (L): 0.565 0.001 -0.041 -0.376 0.136 -0.300 RESID 30 (A): 0.008 0.179 0.154 -0.761 -0.341 0.248 RESID 31 (N): -1.692 0.224 0.895 -0.039 -0.416 0.352 RESID 32 (G): -0.027 ----- 1.627 0.930 ----- 0.799 RESID 33 (G): -5.931 ----- 1.130 0.019 ----- 0.397 RESID 34 (N): -3.925 -0.155 0.783 -0.279 -1.380 -0.695 RESID 35 (G): -2.197 ----- -0.592 -0.059 ----- -0.687 RESID 36 (F): -0.127 0.241 0.801 0.213 1.165 -0.506 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 35 Average Difference: 0.419 +/- 2.325 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 43 Average Difference: -0.087 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 35 Average Difference: -0.147 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 35 Average Difference: -0.027 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 27 Average Difference: 0.249 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 35 Average Difference: -0.077 +/- 0.627 ppm