For BMRB entry 25584: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 116.596 5.817 RESID 22 (D): HA 4.671 4.671 4.852 -0.181 RESID 22 (D): CA 54.582 54.582 51.627 2.955 RESID 22 (D): CB 41.139 41.139 42.461 -1.322 RESID 23 (T): N 113.872 113.872 114.491 -0.619 RESID 23 (T): HA 4.286 4.286 4.575 -0.289 RESID 23 (T): CA 62.030 62.030 60.975 1.055 RESID 23 (T): CB 69.681 69.681 67.841 1.841 RESID 23 (T): H 8.114 8.114 8.196 -0.082 RESID 24 (Q): HA 4.288 4.288 4.121 0.167 RESID 24 (Q): CA 56.384 56.384 56.383 0.001 RESID 24 (Q): CB 29.270 29.270 28.537 0.733 RESID 25 (D): N 121.295 121.295 126.645 -5.350 RESID 25 (D): HA 4.549 4.549 4.625 -0.076 RESID 25 (D): CA 55.011 55.011 55.317 -0.306 RESID 25 (D): CB 41.398 41.398 41.433 -0.035 RESID 25 (D): H 8.269 8.269 9.020 -0.751 RESID 26 (D): N 120.922 120.922 122.788 -1.866 RESID 26 (D): HA 4.440 4.440 5.590 -1.150 RESID 26 (D): CA 55.370 55.370 51.309 4.061 RESID 26 (D): CB 40.992 40.992 44.389 -3.397 RESID 26 (D): H 8.236 8.236 8.412 -0.176 RESID 27 (F): N 119.725 119.725 123.638 -3.913 RESID 27 (F): HA 4.405 4.405 4.962 -0.557 RESID 27 (F): CA 59.219 59.219 56.888 2.331 RESID 27 (F): CB 39.128 39.128 41.207 -2.079 RESID 27 (F): H 8.092 8.092 9.199 -1.107 RESID 28 (L): N 120.070 120.070 130.714 -10.644 RESID 28 (L): HA 4.167 4.167 5.081 -0.914 RESID 28 (L): CA 55.846 55.846 54.482 1.364 RESID 28 (L): CB 42.095 42.095 42.566 -0.471 RESID 28 (L): H 7.896 7.896 8.819 -0.923 RESID 29 (K): N 119.870 119.870 130.281 -10.411 RESID 29 (K): HA 3.570 3.570 4.688 -1.118 RESID 29 (K): CA 55.792 55.792 55.294 0.498 RESID 29 (K): CB 31.560 31.560 34.033 -2.473 RESID 29 (K): H 7.823 7.823 9.157 -1.334 RESID 30 (W): N 120.769 120.769 128.287 -7.518 RESID 30 (W): HA 4.329 4.329 5.569 -1.240 RESID 30 (W): CA 58.198 58.198 54.132 4.066 RESID 30 (W): CB 28.787 28.787 31.946 -3.159 RESID 30 (W): H 7.403 7.403 8.763 -1.360 RESID 31 (W): N 120.764 120.764 124.203 -3.439 RESID 31 (W): HA 4.226 4.226 4.222 0.004 RESID 31 (W): CA 57.812 57.812 56.822 0.990 RESID 31 (W): CB 28.507 28.507 30.663 -2.156 RESID 31 (W): H 7.348 7.348 8.345 -0.997 RESID 32 (R): N 120.786 120.786 119.282 1.504 RESID 32 (R): HA 4.161 4.161 3.922 0.239 RESID 32 (R): CA 56.262 56.262 59.307 -3.045 RESID 32 (R): CB 30.548 30.548 30.194 0.354 RESID 32 (R): H 7.318 7.318 8.766 -1.448 RESID 33 (S): N 115.787 115.787 115.711 0.076 RESID 33 (S): HA 4.329 4.329 4.394 -0.065 RESID 33 (S): CA 58.741 58.741 58.356 0.385 RESID 33 (S): CB 63.884 63.884 63.483 0.402 RESID 33 (S): H 7.836 7.836 8.086 -0.250 RESID 34 (E): N 122.289 122.289 118.729 3.560 RESID 34 (E): HA 4.196 4.196 3.888 0.308 RESID 34 (E): CA 57.565 57.565 56.463 1.102 RESID 34 (E): H 8.485 8.485 7.558 0.927 RESID 35 (E): N 120.374 120.374 121.906 -1.532 RESID 35 (E): HA 4.203 4.203 4.170 0.033 RESID 35 (E): CA 56.918 56.918 58.415 -1.497 RESID 35 (E): CB 29.995 29.995 30.218 -0.223 RESID 35 (E): H 8.222 8.222 8.222 0.000 RESID 36 (A): N 123.937 123.937 122.742 1.195 RESID 36 (A): HA 4.248 4.248 4.441 -0.193 RESID 36 (A): CA 52.780 52.780 52.005 0.775 RESID 36 (A): CB 19.142 19.142 19.856 -0.714 RESID 36 (A): H 8.069 8.069 7.555 0.514 RESID 37 (Q): N 118.851 118.851 124.803 -5.952 RESID 37 (Q): HA 4.259 4.259 4.773 -0.514 RESID 37 (Q): CA 56.109 56.109 54.067 2.042 RESID 37 (Q): CB 29.450 29.450 31.888 -2.438 RESID 37 (Q): H 8.163 8.163 8.495 -0.332 RESID 38 (D): N 120.904 120.904 128.822 -7.918 RESID 38 (D): HA 4.579 4.579 5.046 -0.467 RESID 38 (D): CA 54.538 54.538 52.022 2.516 RESID 38 (D): CB 41.201 41.201 42.755 -1.554 RESID 38 (D): H 8.255 8.255 9.073 -0.818 RESID 39 (M): N 120.807 120.807 125.187 -4.380 RESID 39 (M): HA 4.483 4.483 5.142 -0.659 RESID 39 (M): CA 55.373 55.373 54.533 0.840 RESID 39 (M): CB 33.009 33.009 33.733 -0.724 RESID 39 (M): H 8.198 8.198 8.688 -0.490 RESID 40 (G): N 115.885 115.885 116.852 -0.967 RESID 40 (G): CA 46.290 46.290 42.870 3.420 RESID 40 (G): H 8.034 8.034 9.320 -1.286 N HA C CA CB H RESID 23 (T): -0.619 -0.289 ----- 1.055 1.841 -0.082 RESID 24 (Q): ----- 0.167 ----- 0.001 0.733 ----- RESID 25 (D): -5.350 -0.076 ----- -0.306 -0.035 -0.751 RESID 26 (D): -1.866 -1.150 ----- 4.061 -3.397 -0.176 RESID 27 (F): -3.913 -0.557 ----- 2.331 -2.079 -1.107 RESID 28 (L): -10.644 -0.914 ----- 1.364 -0.471 -0.923 RESID 29 (K): -10.411 -1.118 ----- 0.498 -2.473 -1.334 RESID 30 (W): -7.518 -1.240 ----- 4.066 -3.159 -1.360 RESID 31 (W): -3.439 0.004 ----- 0.990 -2.156 -0.997 RESID 32 (R): 1.504 0.239 ----- -3.045 0.354 -1.448 RESID 33 (S): 0.076 -0.065 ----- 0.385 0.402 -0.250 RESID 34 (E): 3.560 0.308 ----- 1.102 ----- 0.927 RESID 35 (E): -1.532 0.033 ----- -1.497 -0.223 0.000 RESID 36 (A): 1.195 -0.193 ----- 0.775 -0.714 0.514 RESID 37 (Q): -5.952 -0.514 ----- 2.042 -2.438 -0.332 RESID 38 (D): -7.918 -0.467 ----- 2.516 -1.554 -0.818 RESID 39 (M): -4.380 -0.659 ----- 0.840 -0.724 -0.490 RESID 40 (G): -0.967 ----- ----- 3.420 ----- -1.286 DATA CS_STAT_INFO N RMS: 5.316 ppm Count: 18 Average Difference: 2.909 +/- 4.578 ppm DATA CS_STAT_INFO HA RMS: 0.591 ppm Count: 20 Average Difference: 0.382 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.150 ppm Count: 19 Average Difference: -1.240 +/- 1.805 ppm DATA CS_STAT_INFO CB RMS: 1.753 ppm Count: 17 Average Difference: 1.024 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.883 ppm Count: 17 Average Difference: 0.583 +/- 0.684 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 117.496 4.917 RESID 22 (D): HA 4.671 4.671 4.972 -0.301 RESID 22 (D): CA 54.582 54.582 51.401 3.181 RESID 22 (D): CB 41.139 41.139 42.785 -1.646 RESID 23 (T): N 113.872 113.872 113.604 0.268 RESID 23 (T): HA 4.286 4.286 4.451 -0.165 RESID 23 (T): CA 62.030 62.030 61.150 0.880 RESID 23 (T): CB 69.681 69.681 68.032 1.649 RESID 23 (T): H 8.114 8.114 7.972 0.142 RESID 24 (Q): HA 4.288 4.288 4.140 0.148 RESID 24 (Q): CA 56.384 56.384 56.558 -0.174 RESID 24 (Q): CB 29.270 29.270 28.706 0.564 RESID 25 (D): N 121.295 121.295 125.030 -3.735 RESID 25 (D): HA 4.549 4.549 4.669 -0.120 RESID 25 (D): CA 55.011 55.011 55.223 -0.212 RESID 25 (D): CB 41.398 41.398 41.132 0.266 RESID 25 (D): H 8.269 8.269 8.703 -0.434 RESID 26 (D): N 120.922 120.922 122.954 -2.032 RESID 26 (D): HA 4.440 4.440 5.507 -1.067 RESID 26 (D): CA 55.370 55.370 51.184 4.186 RESID 26 (D): CB 40.992 40.992 43.788 -2.796 RESID 26 (D): H 8.236 8.236 8.330 -0.094 RESID 27 (F): N 119.725 119.725 124.011 -4.286 RESID 27 (F): HA 4.405 4.405 5.092 -0.687 RESID 27 (F): CA 59.219 59.219 56.812 2.407 RESID 27 (F): CB 39.128 39.128 41.419 -2.291 RESID 27 (F): H 8.092 8.092 9.282 -1.190 RESID 28 (L): N 120.070 120.070 130.874 -10.804 RESID 28 (L): HA 4.167 4.167 5.052 -0.885 RESID 28 (L): CA 55.846 55.846 55.135 0.711 RESID 28 (L): CB 42.095 42.095 42.654 -0.559 RESID 28 (L): H 7.896 7.896 8.826 -0.930 RESID 29 (K): N 119.870 119.870 130.564 -10.694 RESID 29 (K): HA 3.570 3.570 5.010 -1.440 RESID 29 (K): CA 55.792 55.792 55.137 0.655 RESID 29 (K): CB 31.560 31.560 34.491 -2.931 RESID 29 (K): H 7.823 7.823 9.326 -1.503 RESID 30 (W): N 120.769 120.769 128.592 -7.823 RESID 30 (W): HA 4.329 4.329 5.456 -1.127 RESID 30 (W): CA 58.198 58.198 54.274 3.924 RESID 30 (W): CB 28.787 28.787 31.676 -2.889 RESID 30 (W): H 7.403 7.403 8.798 -1.395 RESID 31 (W): N 120.764 120.764 126.117 -5.353 RESID 31 (W): HA 4.226 4.226 4.176 0.050 RESID 31 (W): CA 57.812 57.812 56.985 0.827 RESID 31 (W): CB 28.507 28.507 30.209 -1.702 RESID 31 (W): H 7.348 7.348 8.372 -1.024 RESID 32 (R): N 120.786 120.786 121.208 -0.422 RESID 32 (R): HA 4.161 4.161 3.921 0.240 RESID 32 (R): CA 56.262 56.262 58.947 -2.685 RESID 32 (R): CB 30.548 30.548 29.902 0.645 RESID 32 (R): H 7.318 7.318 9.009 -1.691 RESID 33 (S): N 115.787 115.787 115.153 0.634 RESID 33 (S): HA 4.329 4.329 4.332 -0.003 RESID 33 (S): CA 58.741 58.741 59.105 -0.364 RESID 33 (S): CB 63.884 63.884 63.478 0.406 RESID 33 (S): H 7.836 7.836 8.179 -0.343 RESID 34 (E): N 122.289 122.289 118.986 3.303 RESID 34 (E): HA 4.196 4.196 3.916 0.280 RESID 34 (E): CA 57.565 57.565 56.536 1.028 RESID 34 (E): H 8.485 8.485 8.032 0.453 RESID 35 (E): N 120.374 120.374 122.036 -1.662 RESID 35 (E): HA 4.203 4.203 4.215 -0.012 RESID 35 (E): CA 56.918 56.918 58.123 -1.205 RESID 35 (E): CB 29.995 29.995 30.387 -0.392 RESID 35 (E): H 8.222 8.222 8.101 0.121 RESID 36 (A): N 123.937 123.937 122.821 1.116 RESID 36 (A): HA 4.248 4.248 4.395 -0.147 RESID 36 (A): CA 52.780 52.780 52.438 0.342 RESID 36 (A): CB 19.142 19.142 19.860 -0.718 RESID 36 (A): H 8.069 8.069 7.942 0.127 RESID 37 (Q): N 118.851 118.851 124.223 -5.372 RESID 37 (Q): HA 4.259 4.259 4.681 -0.422 RESID 37 (Q): CA 56.109 56.109 54.843 1.266 RESID 37 (Q): CB 29.450 29.450 31.660 -2.210 RESID 37 (Q): H 8.163 8.163 8.464 -0.301 RESID 38 (D): N 120.904 120.904 130.143 -9.239 RESID 38 (D): HA 4.579 4.579 5.087 -0.508 RESID 38 (D): CA 54.538 54.538 51.922 2.616 RESID 38 (D): CB 41.201 41.201 42.537 -1.336 RESID 38 (D): H 8.255 8.255 9.315 -1.060 RESID 39 (M): N 120.807 120.807 125.899 -5.092 RESID 39 (M): HA 4.483 4.483 5.236 -0.753 RESID 39 (M): CA 55.373 55.373 54.837 0.535 RESID 39 (M): CB 33.009 33.009 33.304 -0.295 RESID 39 (M): H 8.198 8.198 8.801 -0.603 RESID 40 (G): N 115.885 115.885 118.427 -2.542 RESID 40 (G): CA 46.290 46.290 43.812 2.478 RESID 40 (G): H 8.034 8.034 9.412 -1.378 N HA C CA CB H RESID 23 (T): 0.268 -0.165 ----- 0.880 1.649 0.142 RESID 24 (Q): ----- 0.148 ----- -0.174 0.564 ----- RESID 25 (D): -3.735 -0.120 ----- -0.212 0.266 -0.434 RESID 26 (D): -2.032 -1.067 ----- 4.186 -2.796 -0.094 RESID 27 (F): -4.286 -0.687 ----- 2.407 -2.291 -1.190 RESID 28 (L): -10.804 -0.885 ----- 0.711 -0.559 -0.930 RESID 29 (K): -10.694 -1.440 ----- 0.655 -2.931 -1.503 RESID 30 (W): -7.823 -1.127 ----- 3.924 -2.889 -1.395 RESID 31 (W): -5.353 0.050 ----- 0.827 -1.702 -1.024 RESID 32 (R): -0.422 0.240 ----- -2.685 0.645 -1.691 RESID 33 (S): 0.634 -0.003 ----- -0.364 0.406 -0.343 RESID 34 (E): 3.303 0.280 ----- 1.028 ----- 0.453 RESID 35 (E): -1.662 -0.012 ----- -1.205 -0.392 0.121 RESID 36 (A): 1.116 -0.147 ----- 0.342 -0.718 0.127 RESID 37 (Q): -5.372 -0.422 ----- 1.266 -2.210 -0.301 RESID 38 (D): -9.239 -0.508 ----- 2.616 -1.336 -1.060 RESID 39 (M): -5.092 -0.753 ----- 0.535 -0.295 -0.603 RESID 40 (G): -2.542 ----- ----- 2.478 ----- -1.378 DATA CS_STAT_INFO N RMS: 5.496 ppm Count: 18 Average Difference: 3.268 +/- 4.547 ppm DATA CS_STAT_INFO HA RMS: 0.606 ppm Count: 20 Average Difference: 0.384 +/- 0.481 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.002 ppm Count: 19 Average Difference: -1.073 +/- 1.736 ppm DATA CS_STAT_INFO CB RMS: 1.663 ppm Count: 17 Average Difference: 0.955 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.922 ppm Count: 17 Average Difference: 0.653 +/- 0.670 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 116.478 5.935 RESID 22 (D): HA 4.671 4.671 4.893 -0.222 RESID 22 (D): CA 54.582 54.582 52.186 2.396 RESID 22 (D): CB 41.139 41.139 42.366 -1.227 RESID 23 (T): N 113.872 113.872 114.497 -0.625 RESID 23 (T): HA 4.286 4.286 4.528 -0.242 RESID 23 (T): CA 62.030 62.030 60.741 1.289 RESID 23 (T): CB 69.681 69.681 67.691 1.990 RESID 23 (T): H 8.114 8.114 8.121 -0.007 RESID 24 (Q): HA 4.288 4.288 4.134 0.154 RESID 24 (Q): CA 56.384 56.384 56.390 -0.006 RESID 24 (Q): CB 29.270 29.270 28.424 0.846 RESID 25 (D): N 121.295 121.295 126.249 -4.954 RESID 25 (D): HA 4.549 4.549 4.636 -0.087 RESID 25 (D): CA 55.011 55.011 55.263 -0.252 RESID 25 (D): CB 41.398 41.398 41.502 -0.104 RESID 25 (D): H 8.269 8.269 8.671 -0.402 RESID 26 (D): N 120.922 120.922 122.551 -1.629 RESID 26 (D): HA 4.440 4.440 5.558 -1.118 RESID 26 (D): CA 55.370 55.370 51.160 4.210 RESID 26 (D): CB 40.992 40.992 44.049 -3.057 RESID 26 (D): H 8.236 8.236 8.381 -0.145 RESID 27 (F): N 119.725 119.725 123.708 -3.983 RESID 27 (F): HA 4.405 4.405 5.065 -0.660 RESID 27 (F): CA 59.219 59.219 56.886 2.333 RESID 27 (F): CB 39.128 39.128 41.367 -2.239 RESID 27 (F): H 8.092 8.092 9.293 -1.201 RESID 28 (L): N 120.070 120.070 130.897 -10.827 RESID 28 (L): HA 4.167 4.167 5.205 -1.038 RESID 28 (L): CA 55.846 55.846 54.935 0.911 RESID 28 (L): CB 42.095 42.095 42.674 -0.579 RESID 28 (L): H 7.896 7.896 8.917 -1.021 RESID 29 (K): N 119.870 119.870 130.381 -10.511 RESID 29 (K): HA 3.570 3.570 4.903 -1.333 RESID 29 (K): CA 55.792 55.792 55.159 0.633 RESID 29 (K): CB 31.560 31.560 34.378 -2.818 RESID 29 (K): H 7.823 7.823 8.957 -1.134 RESID 30 (W): N 120.769 120.769 128.471 -7.702 RESID 30 (W): HA 4.329 4.329 5.318 -0.989 RESID 30 (W): CA 58.198 58.198 54.586 3.612 RESID 30 (W): CB 28.787 28.787 32.313 -3.526 RESID 30 (W): H 7.403 7.403 8.696 -1.293 RESID 31 (W): N 120.764 120.764 126.158 -5.394 RESID 31 (W): HA 4.226 4.226 4.311 -0.085 RESID 31 (W): CA 57.812 57.812 56.949 0.863 RESID 31 (W): CB 28.507 28.507 30.535 -2.028 RESID 31 (W): H 7.348 7.348 8.566 -1.218 RESID 32 (R): N 120.786 120.786 121.643 -0.857 RESID 32 (R): HA 4.161 4.161 3.936 0.225 RESID 32 (R): CA 56.262 56.262 59.144 -2.882 RESID 32 (R): CB 30.548 30.548 29.863 0.685 RESID 32 (R): H 7.318 7.318 8.760 -1.442 RESID 33 (S): N 115.787 115.787 114.600 1.187 RESID 33 (S): HA 4.329 4.329 4.296 0.033 RESID 33 (S): CA 58.741 58.741 58.463 0.278 RESID 33 (S): CB 63.884 63.884 63.054 0.830 RESID 33 (S): H 7.836 7.836 8.060 -0.224 RESID 34 (E): N 122.289 122.289 120.327 1.962 RESID 34 (E): HA 4.196 4.196 3.915 0.281 RESID 34 (E): CA 57.565 57.565 56.535 1.030 RESID 34 (E): H 8.485 8.485 8.135 0.350 RESID 35 (E): N 120.374 120.374 121.403 -1.029 RESID 35 (E): HA 4.203 4.203 4.301 -0.098 RESID 35 (E): CA 56.918 56.918 58.127 -1.209 RESID 35 (E): CB 29.995 29.995 30.710 -0.715 RESID 35 (E): H 8.222 8.222 8.122 0.100 RESID 36 (A): N 123.937 123.937 123.327 0.610 RESID 36 (A): HA 4.248 4.248 4.504 -0.256 RESID 36 (A): CA 52.780 52.780 51.958 0.822 RESID 36 (A): CB 19.142 19.142 20.201 -1.058 RESID 36 (A): H 8.069 8.069 7.928 0.141 RESID 37 (Q): N 118.851 118.851 123.963 -5.112 RESID 37 (Q): HA 4.259 4.259 4.565 -0.306 RESID 37 (Q): CA 56.109 56.109 54.437 1.672 RESID 37 (Q): CB 29.450 29.450 31.659 -2.209 RESID 37 (Q): H 8.163 8.163 8.500 -0.337 RESID 38 (D): N 120.904 120.904 128.602 -7.698 RESID 38 (D): HA 4.579 4.579 5.054 -0.475 RESID 38 (D): CA 54.538 54.538 51.873 2.664 RESID 38 (D): CB 41.201 41.201 43.070 -1.869 RESID 38 (D): H 8.255 8.255 9.140 -0.885 RESID 39 (M): N 120.807 120.807 125.394 -4.587 RESID 39 (M): HA 4.483 4.483 5.008 -0.525 RESID 39 (M): CA 55.373 55.373 55.120 0.253 RESID 39 (M): CB 33.009 33.009 33.104 -0.095 RESID 39 (M): H 8.198 8.198 8.738 -0.540 RESID 40 (G): N 115.885 115.885 117.978 -2.093 RESID 40 (G): CA 46.290 46.290 44.010 2.280 RESID 40 (G): H 8.034 8.034 9.366 -1.332 N HA C CA CB H RESID 23 (T): -0.625 -0.242 ----- 1.289 1.990 -0.007 RESID 24 (Q): ----- 0.154 ----- -0.006 0.846 ----- RESID 25 (D): -4.954 -0.087 ----- -0.252 -0.104 -0.402 RESID 26 (D): -1.629 -1.118 ----- 4.210 -3.057 -0.145 RESID 27 (F): -3.983 -0.660 ----- 2.333 -2.239 -1.201 RESID 28 (L): -10.827 -1.038 ----- 0.911 -0.579 -1.021 RESID 29 (K): -10.511 -1.333 ----- 0.633 -2.818 -1.134 RESID 30 (W): -7.702 -0.989 ----- 3.612 -3.526 -1.293 RESID 31 (W): -5.394 -0.085 ----- 0.863 -2.028 -1.218 RESID 32 (R): -0.857 0.225 ----- -2.882 0.685 -1.442 RESID 33 (S): 1.187 0.033 ----- 0.278 0.830 -0.224 RESID 34 (E): 1.962 0.281 ----- 1.030 ----- 0.350 RESID 35 (E): -1.029 -0.098 ----- -1.209 -0.715 0.100 RESID 36 (A): 0.610 -0.256 ----- 0.822 -1.058 0.141 RESID 37 (Q): -5.112 -0.306 ----- 1.672 -2.209 -0.337 RESID 38 (D): -7.698 -0.475 ----- 2.664 -1.869 -0.885 RESID 39 (M): -4.587 -0.525 ----- 0.253 -0.095 -0.540 RESID 40 (G): -2.093 ----- ----- 2.280 ----- -1.332 DATA CS_STAT_INFO N RMS: 5.339 ppm Count: 18 Average Difference: 3.184 +/- 4.410 ppm DATA CS_STAT_INFO HA RMS: 0.581 ppm Count: 20 Average Difference: 0.375 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 19 Average Difference: -1.100 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 1.824 ppm Count: 17 Average Difference: 1.010 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.852 ppm Count: 17 Average Difference: 0.623 +/- 0.600 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 115.900 6.513 RESID 22 (D): HA 4.671 4.671 4.891 -0.220 RESID 22 (D): CA 54.582 54.582 51.925 2.657 RESID 22 (D): CB 41.139 41.139 42.947 -1.808 RESID 23 (T): N 113.872 113.872 114.306 -0.434 RESID 23 (T): HA 4.286 4.286 4.519 -0.233 RESID 23 (T): CA 62.030 62.030 60.618 1.412 RESID 23 (T): CB 69.681 69.681 68.866 0.815 RESID 23 (T): H 8.114 8.114 8.097 0.017 RESID 24 (Q): HA 4.288 4.288 4.038 0.250 RESID 24 (Q): CA 56.384 56.384 56.301 0.083 RESID 24 (Q): CB 29.270 29.270 28.338 0.932 RESID 25 (D): N 121.295 121.295 126.609 -5.314 RESID 25 (D): HA 4.549 4.549 4.631 -0.083 RESID 25 (D): CA 55.011 55.011 55.259 -0.248 RESID 25 (D): CB 41.398 41.398 41.706 -0.309 RESID 25 (D): H 8.269 8.269 9.310 -1.041 RESID 26 (D): N 120.922 120.922 121.518 -0.596 RESID 26 (D): HA 4.440 4.440 5.750 -1.310 RESID 26 (D): CA 55.370 55.370 51.435 3.935 RESID 26 (D): CB 40.992 40.992 44.437 -3.445 RESID 26 (D): H 8.236 8.236 8.492 -0.256 RESID 27 (F): N 119.725 119.725 122.998 -3.273 RESID 27 (F): HA 4.405 4.405 5.018 -0.613 RESID 27 (F): CA 59.219 59.219 56.975 2.244 RESID 27 (F): CB 39.128 39.128 41.142 -2.014 RESID 27 (F): H 8.092 8.092 9.103 -1.011 RESID 28 (L): N 120.070 120.070 130.560 -10.490 RESID 28 (L): HA 4.167 4.167 5.063 -0.896 RESID 28 (L): CA 55.846 55.846 55.072 0.775 RESID 28 (L): CB 42.095 42.095 42.806 -0.711 RESID 28 (L): H 7.896 7.896 8.760 -0.864 RESID 29 (K): N 119.870 119.870 130.291 -10.421 RESID 29 (K): HA 3.570 3.570 5.029 -1.459 RESID 29 (K): CA 55.792 55.792 55.102 0.690 RESID 29 (K): CB 31.560 31.560 34.995 -3.435 RESID 29 (K): H 7.823 7.823 9.338 -1.515 RESID 30 (W): N 120.769 120.769 128.280 -7.511 RESID 30 (W): HA 4.329 4.329 5.591 -1.262 RESID 30 (W): CA 58.198 58.198 54.076 4.122 RESID 30 (W): CB 28.787 28.787 31.666 -2.880 RESID 30 (W): H 7.403 7.403 8.797 -1.394 RESID 31 (W): N 120.764 120.764 124.961 -4.197 RESID 31 (W): HA 4.226 4.226 3.936 0.290 RESID 31 (W): CA 57.812 57.812 56.976 0.836 RESID 31 (W): CB 28.507 28.507 30.193 -1.686 RESID 31 (W): H 7.348 7.348 8.450 -1.102 RESID 32 (R): N 120.786 120.786 122.706 -1.920 RESID 32 (R): HA 4.161 4.161 4.192 -0.031 RESID 32 (R): CA 56.262 56.262 57.380 -1.118 RESID 32 (R): CB 30.548 30.548 30.020 0.527 RESID 32 (R): H 7.318 7.318 8.822 -1.504 RESID 33 (S): N 115.787 115.787 116.499 -0.712 RESID 33 (S): HA 4.329 4.329 4.470 -0.141 RESID 33 (S): CA 58.741 58.741 58.682 0.059 RESID 33 (S): CB 63.884 63.884 63.180 0.704 RESID 33 (S): H 7.836 7.836 7.711 0.125 RESID 34 (E): N 122.289 122.289 119.828 2.461 RESID 34 (E): HA 4.196 4.196 4.010 0.186 RESID 34 (E): CA 57.565 57.565 55.859 1.706 RESID 34 (E): H 8.485 8.485 7.628 0.857 RESID 35 (E): N 120.374 120.374 118.584 1.790 RESID 35 (E): HA 4.203 4.203 3.795 0.408 RESID 35 (E): CA 56.918 56.918 57.367 -0.449 RESID 35 (E): CB 29.995 29.995 29.077 0.918 RESID 35 (E): H 8.222 8.222 8.075 0.147 RESID 36 (A): N 123.937 123.937 124.030 -0.093 RESID 36 (A): HA 4.248 4.248 4.461 -0.213 RESID 36 (A): CA 52.780 52.780 51.634 1.146 RESID 36 (A): CB 19.142 19.142 19.867 -0.725 RESID 36 (A): H 8.069 8.069 8.309 -0.240 RESID 37 (Q): N 118.851 118.851 127.201 -8.350 RESID 37 (Q): HA 4.259 4.259 5.057 -0.798 RESID 37 (Q): CA 56.109 56.109 53.763 2.346 RESID 37 (Q): CB 29.450 29.450 30.675 -1.225 RESID 37 (Q): H 8.163 8.163 8.571 -0.408 RESID 38 (D): N 120.904 120.904 128.698 -7.794 RESID 38 (D): HA 4.579 4.579 5.023 -0.444 RESID 38 (D): CA 54.538 54.538 52.197 2.341 RESID 38 (D): CB 41.201 41.201 43.252 -2.051 RESID 38 (D): H 8.255 8.255 9.187 -0.932 RESID 39 (M): N 120.807 120.807 125.302 -4.495 RESID 39 (M): HA 4.483 4.483 5.264 -0.781 RESID 39 (M): CA 55.373 55.373 54.547 0.826 RESID 39 (M): CB 33.009 33.009 34.059 -1.050 RESID 39 (M): H 8.198 8.198 8.681 -0.483 RESID 40 (G): N 115.885 115.885 116.543 -0.658 RESID 40 (G): CA 46.290 46.290 43.802 2.488 RESID 40 (G): H 8.034 8.034 9.352 -1.318 N HA C CA CB H RESID 23 (T): -0.434 -0.233 ----- 1.412 0.815 0.017 RESID 24 (Q): ----- 0.250 ----- 0.083 0.932 ----- RESID 25 (D): -5.314 -0.083 ----- -0.248 -0.309 -1.041 RESID 26 (D): -0.596 -1.310 ----- 3.935 -3.445 -0.256 RESID 27 (F): -3.273 -0.613 ----- 2.244 -2.014 -1.011 RESID 28 (L): -10.490 -0.896 ----- 0.775 -0.711 -0.864 RESID 29 (K): -10.421 -1.459 ----- 0.690 -3.435 -1.515 RESID 30 (W): -7.511 -1.262 ----- 4.122 -2.880 -1.394 RESID 31 (W): -4.197 0.290 ----- 0.836 -1.686 -1.102 RESID 32 (R): -1.920 -0.031 ----- -1.118 0.527 -1.504 RESID 33 (S): -0.712 -0.141 ----- 0.059 0.704 0.125 RESID 34 (E): 2.461 0.186 ----- 1.706 ----- 0.857 RESID 35 (E): 1.790 0.408 ----- -0.449 0.918 0.147 RESID 36 (A): -0.093 -0.213 ----- 1.146 -0.725 -0.240 RESID 37 (Q): -8.350 -0.798 ----- 2.346 -1.225 -0.408 RESID 38 (D): -7.794 -0.444 ----- 2.341 -2.051 -0.932 RESID 39 (M): -4.495 -0.781 ----- 0.826 -1.050 -0.483 RESID 40 (G): -0.658 ----- ----- 2.488 ----- -1.318 DATA CS_STAT_INFO N RMS: 5.473 ppm Count: 18 Average Difference: 3.083 +/- 4.653 ppm DATA CS_STAT_INFO HA RMS: 0.667 ppm Count: 20 Average Difference: 0.407 +/- 0.542 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.946 ppm Count: 19 Average Difference: -1.360 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.769 ppm Count: 17 Average Difference: 1.026 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.923 ppm Count: 17 Average Difference: 0.642 +/- 0.682 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 117.788 4.625 RESID 22 (D): HA 4.671 4.671 4.882 -0.211 RESID 22 (D): CA 54.582 54.582 51.914 2.667 RESID 22 (D): CB 41.139 41.139 42.319 -1.180 RESID 23 (T): N 113.872 113.872 114.541 -0.669 RESID 23 (T): HA 4.286 4.286 4.511 -0.225 RESID 23 (T): CA 62.030 62.030 61.007 1.023 RESID 23 (T): CB 69.681 69.681 68.231 1.450 RESID 23 (T): H 8.114 8.114 8.097 0.017 RESID 24 (Q): HA 4.288 4.288 4.033 0.255 RESID 24 (Q): CA 56.384 56.384 56.304 0.080 RESID 24 (Q): CB 29.270 29.270 28.332 0.938 RESID 25 (D): N 121.295 121.295 126.352 -5.057 RESID 25 (D): HA 4.549 4.549 4.648 -0.099 RESID 25 (D): CA 55.011 55.011 55.213 -0.202 RESID 25 (D): CB 41.398 41.398 41.564 -0.166 RESID 25 (D): H 8.269 8.269 8.973 -0.704 RESID 26 (D): N 120.922 120.922 122.515 -1.593 RESID 26 (D): HA 4.440 4.440 5.600 -1.160 RESID 26 (D): CA 55.370 55.370 51.074 4.296 RESID 26 (D): CB 40.992 40.992 44.021 -3.029 RESID 26 (D): H 8.236 8.236 8.388 -0.152 RESID 27 (F): N 119.725 119.725 123.108 -3.383 RESID 27 (F): HA 4.405 4.405 5.002 -0.597 RESID 27 (F): CA 59.219 59.219 56.998 2.221 RESID 27 (F): CB 39.128 39.128 41.149 -2.021 RESID 27 (F): H 8.092 8.092 9.224 -1.132 RESID 28 (L): N 120.070 120.070 130.855 -10.785 RESID 28 (L): HA 4.167 4.167 5.025 -0.858 RESID 28 (L): CA 55.846 55.846 54.399 1.447 RESID 28 (L): CB 42.095 42.095 42.789 -0.695 RESID 28 (L): H 7.896 7.896 8.817 -0.921 RESID 29 (K): N 119.870 119.870 130.359 -10.489 RESID 29 (K): HA 3.570 3.570 4.939 -1.369 RESID 29 (K): CA 55.792 55.792 55.455 0.337 RESID 29 (K): CB 31.560 31.560 34.689 -3.129 RESID 29 (K): H 7.823 7.823 9.333 -1.510 RESID 30 (W): N 120.769 120.769 127.922 -7.153 RESID 30 (W): HA 4.329 4.329 5.655 -1.326 RESID 30 (W): CA 58.198 58.198 54.108 4.090 RESID 30 (W): CB 28.787 28.787 32.205 -3.418 RESID 30 (W): H 7.403 7.403 8.703 -1.300 RESID 31 (W): N 120.764 120.764 123.900 -3.136 RESID 31 (W): HA 4.226 4.226 4.234 -0.008 RESID 31 (W): CA 57.812 57.812 56.907 0.905 RESID 31 (W): CB 28.507 28.507 30.576 -2.070 RESID 31 (W): H 7.348 7.348 8.310 -0.962 RESID 32 (R): N 120.786 120.786 119.166 1.620 RESID 32 (R): HA 4.161 4.161 3.931 0.230 RESID 32 (R): CA 56.262 56.262 59.242 -2.980 RESID 32 (R): CB 30.548 30.548 30.170 0.378 RESID 32 (R): H 7.318 7.318 8.746 -1.428 RESID 33 (S): N 115.787 115.787 116.053 -0.266 RESID 33 (S): HA 4.329 4.329 4.351 -0.022 RESID 33 (S): CA 58.741 58.741 58.657 0.084 RESID 33 (S): CB 63.884 63.884 63.439 0.445 RESID 33 (S): H 7.836 7.836 8.131 -0.295 RESID 34 (E): N 122.289 122.289 117.971 4.318 RESID 34 (E): HA 4.196 4.196 3.933 0.263 RESID 34 (E): CA 57.565 57.565 56.479 1.086 RESID 34 (E): H 8.485 8.485 7.678 0.807 RESID 35 (E): N 120.374 120.374 120.279 0.095 RESID 35 (E): HA 4.203 4.203 4.244 -0.041 RESID 35 (E): CA 56.918 56.918 57.447 -0.529 RESID 35 (E): CB 29.995 29.995 30.545 -0.550 RESID 35 (E): H 8.222 8.222 8.084 0.138 RESID 36 (A): N 123.937 123.937 123.752 0.185 RESID 36 (A): HA 4.248 4.248 4.357 -0.109 RESID 36 (A): CA 52.780 52.780 52.544 0.236 RESID 36 (A): CB 19.142 19.142 19.422 -0.280 RESID 36 (A): H 8.069 8.069 7.565 0.504 RESID 37 (Q): N 118.851 118.851 125.347 -6.496 RESID 37 (Q): HA 4.259 4.259 5.114 -0.855 RESID 37 (Q): CA 56.109 56.109 53.814 2.295 RESID 37 (Q): CB 29.450 29.450 32.075 -2.625 RESID 37 (Q): H 8.163 8.163 8.376 -0.213 RESID 38 (D): N 120.904 120.904 128.074 -7.170 RESID 38 (D): HA 4.579 4.579 5.027 -0.448 RESID 38 (D): CA 54.538 54.538 52.243 2.295 RESID 38 (D): CB 41.201 41.201 43.311 -2.110 RESID 38 (D): H 8.255 8.255 9.164 -0.909 RESID 39 (M): N 120.807 120.807 125.896 -5.089 RESID 39 (M): HA 4.483 4.483 5.261 -0.778 RESID 39 (M): CA 55.373 55.373 54.758 0.615 RESID 39 (M): CB 33.009 33.009 33.498 -0.489 RESID 39 (M): H 8.198 8.198 8.701 -0.503 RESID 40 (G): N 115.885 115.885 117.868 -1.983 RESID 40 (G): CA 46.290 46.290 42.999 3.291 RESID 40 (G): H 8.034 8.034 9.440 -1.406 N HA C CA CB H RESID 23 (T): -0.669 -0.225 ----- 1.023 1.450 0.017 RESID 24 (Q): ----- 0.255 ----- 0.080 0.938 ----- RESID 25 (D): -5.057 -0.099 ----- -0.202 -0.166 -0.704 RESID 26 (D): -1.593 -1.160 ----- 4.296 -3.029 -0.152 RESID 27 (F): -3.383 -0.597 ----- 2.221 -2.021 -1.132 RESID 28 (L): -10.785 -0.858 ----- 1.447 -0.695 -0.921 RESID 29 (K): -10.489 -1.369 ----- 0.337 -3.129 -1.510 RESID 30 (W): -7.153 -1.326 ----- 4.090 -3.418 -1.300 RESID 31 (W): -3.136 -0.008 ----- 0.905 -2.070 -0.962 RESID 32 (R): 1.620 0.230 ----- -2.980 0.378 -1.428 RESID 33 (S): -0.266 -0.022 ----- 0.084 0.445 -0.295 RESID 34 (E): 4.318 0.263 ----- 1.086 ----- 0.807 RESID 35 (E): 0.095 -0.041 ----- -0.529 -0.550 0.138 RESID 36 (A): 0.185 -0.109 ----- 0.236 -0.280 0.504 RESID 37 (Q): -6.496 -0.855 ----- 2.295 -2.625 -0.213 RESID 38 (D): -7.170 -0.448 ----- 2.295 -2.110 -0.909 RESID 39 (M): -5.089 -0.778 ----- 0.615 -0.489 -0.503 RESID 40 (G): -1.983 ----- ----- 3.291 ----- -1.406 DATA CS_STAT_INFO N RMS: 5.236 ppm Count: 18 Average Difference: 2.913 +/- 4.478 ppm DATA CS_STAT_INFO HA RMS: 0.645 ppm Count: 20 Average Difference: 0.413 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.096 ppm Count: 19 Average Difference: -1.224 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 1.818 ppm Count: 17 Average Difference: 1.091 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.898 ppm Count: 17 Average Difference: 0.587 +/- 0.700 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 116.577 5.836 RESID 22 (D): HA 4.671 4.671 4.866 -0.195 RESID 22 (D): CA 54.582 54.582 52.157 2.425 RESID 22 (D): CB 41.139 41.139 42.342 -1.203 RESID 23 (T): N 113.872 113.872 115.354 -1.482 RESID 23 (T): HA 4.286 4.286 4.548 -0.262 RESID 23 (T): CA 62.030 62.030 61.052 0.978 RESID 23 (T): CB 69.681 69.681 67.621 2.060 RESID 23 (T): H 8.114 8.114 8.218 -0.104 RESID 24 (Q): HA 4.288 4.288 3.995 0.293 RESID 24 (Q): CA 56.384 56.384 56.146 0.238 RESID 24 (Q): CB 29.270 29.270 28.395 0.875 RESID 25 (D): N 121.295 121.295 126.342 -5.047 RESID 25 (D): HA 4.549 4.549 4.671 -0.122 RESID 25 (D): CA 55.011 55.011 55.255 -0.244 RESID 25 (D): CB 41.398 41.398 41.600 -0.202 RESID 25 (D): H 8.269 8.269 9.122 -0.853 RESID 26 (D): N 120.922 120.922 121.978 -1.056 RESID 26 (D): HA 4.440 4.440 5.675 -1.235 RESID 26 (D): CA 55.370 55.370 50.993 4.377 RESID 26 (D): CB 40.992 40.992 44.345 -3.353 RESID 26 (D): H 8.236 8.236 8.443 -0.207 RESID 27 (F): N 119.725 119.725 123.036 -3.311 RESID 27 (F): HA 4.405 4.405 5.104 -0.699 RESID 27 (F): CA 59.219 59.219 56.914 2.305 RESID 27 (F): CB 39.128 39.128 41.089 -1.961 RESID 27 (F): H 8.092 8.092 9.211 -1.119 RESID 28 (L): N 120.070 120.070 130.949 -10.879 RESID 28 (L): HA 4.167 4.167 5.034 -0.867 RESID 28 (L): CA 55.846 55.846 54.513 1.333 RESID 28 (L): CB 42.095 42.095 42.870 -0.774 RESID 28 (L): H 7.896 7.896 8.922 -1.026 RESID 29 (K): N 119.870 119.870 130.214 -10.344 RESID 29 (K): HA 3.570 3.570 4.924 -1.354 RESID 29 (K): CA 55.792 55.792 55.448 0.344 RESID 29 (K): CB 31.560 31.560 34.807 -3.247 RESID 29 (K): H 7.823 7.823 9.361 -1.538 RESID 30 (W): N 120.769 120.769 127.989 -7.220 RESID 30 (W): HA 4.329 4.329 5.572 -1.242 RESID 30 (W): CA 58.198 58.198 54.218 3.981 RESID 30 (W): CB 28.787 28.787 31.835 -3.048 RESID 30 (W): H 7.403 7.403 8.672 -1.269 RESID 31 (W): N 120.764 120.764 125.331 -4.567 RESID 31 (W): HA 4.226 4.226 4.291 -0.065 RESID 31 (W): CA 57.812 57.812 56.937 0.875 RESID 31 (W): CB 28.507 28.507 30.509 -2.002 RESID 31 (W): H 7.348 7.348 8.613 -1.265 RESID 32 (R): N 120.786 120.786 121.677 -0.891 RESID 32 (R): HA 4.161 4.161 3.926 0.235 RESID 32 (R): CA 56.262 56.262 59.343 -3.081 RESID 32 (R): CB 30.548 30.548 29.822 0.726 RESID 32 (R): H 7.318 7.318 8.893 -1.575 RESID 33 (S): N 115.787 115.787 116.189 -0.402 RESID 33 (S): HA 4.329 4.329 4.392 -0.063 RESID 33 (S): CA 58.741 58.741 58.531 0.210 RESID 33 (S): CB 63.884 63.884 63.721 0.163 RESID 33 (S): H 7.836 7.836 8.028 -0.192 RESID 34 (E): N 122.289 122.289 117.398 4.891 RESID 34 (E): HA 4.196 4.196 3.909 0.287 RESID 34 (E): CA 57.565 57.565 56.436 1.129 RESID 34 (E): H 8.485 8.485 8.043 0.442 RESID 35 (E): N 120.374 120.374 121.309 -0.935 RESID 35 (E): HA 4.203 4.203 4.345 -0.142 RESID 35 (E): CA 56.918 56.918 57.648 -0.730 RESID 35 (E): CB 29.995 29.995 30.814 -0.819 RESID 35 (E): H 8.222 8.222 7.942 0.280 RESID 36 (A): N 123.937 123.937 123.841 0.096 RESID 36 (A): HA 4.248 4.248 4.524 -0.276 RESID 36 (A): CA 52.780 52.780 51.876 0.904 RESID 36 (A): CB 19.142 19.142 19.934 -0.792 RESID 36 (A): H 8.069 8.069 7.939 0.130 RESID 37 (Q): N 118.851 118.851 126.424 -7.573 RESID 37 (Q): HA 4.259 4.259 5.215 -0.956 RESID 37 (Q): CA 56.109 56.109 53.693 2.416 RESID 37 (Q): CB 29.450 29.450 32.250 -2.800 RESID 37 (Q): H 8.163 8.163 8.541 -0.378 RESID 38 (D): N 120.904 120.904 128.193 -7.289 RESID 38 (D): HA 4.579 4.579 5.076 -0.497 RESID 38 (D): CA 54.538 54.538 51.946 2.592 RESID 38 (D): CB 41.201 41.201 43.387 -2.186 RESID 38 (D): H 8.255 8.255 9.323 -1.068 RESID 39 (M): N 120.807 120.807 125.353 -4.546 RESID 39 (M): HA 4.483 4.483 5.261 -0.778 RESID 39 (M): CA 55.373 55.373 54.892 0.481 RESID 39 (M): CB 33.009 33.009 33.737 -0.728 RESID 39 (M): H 8.198 8.198 8.683 -0.485 RESID 40 (G): N 115.885 115.885 117.316 -1.431 RESID 40 (G): CA 46.290 46.290 43.828 2.462 RESID 40 (G): H 8.034 8.034 9.329 -1.295 N HA C CA CB H RESID 23 (T): -1.482 -0.262 ----- 0.978 2.060 -0.104 RESID 24 (Q): ----- 0.293 ----- 0.238 0.875 ----- RESID 25 (D): -5.047 -0.122 ----- -0.244 -0.202 -0.853 RESID 26 (D): -1.056 -1.235 ----- 4.377 -3.353 -0.207 RESID 27 (F): -3.311 -0.699 ----- 2.305 -1.961 -1.119 RESID 28 (L): -10.879 -0.867 ----- 1.333 -0.774 -1.026 RESID 29 (K): -10.344 -1.354 ----- 0.344 -3.247 -1.538 RESID 30 (W): -7.220 -1.242 ----- 3.981 -3.048 -1.269 RESID 31 (W): -4.567 -0.065 ----- 0.875 -2.002 -1.265 RESID 32 (R): -0.891 0.235 ----- -3.081 0.726 -1.575 RESID 33 (S): -0.402 -0.063 ----- 0.210 0.163 -0.192 RESID 34 (E): 4.891 0.287 ----- 1.129 ----- 0.442 RESID 35 (E): -0.935 -0.142 ----- -0.730 -0.819 0.280 RESID 36 (A): 0.096 -0.276 ----- 0.904 -0.792 0.130 RESID 37 (Q): -7.573 -0.956 ----- 2.416 -2.800 -0.378 RESID 38 (D): -7.289 -0.497 ----- 2.592 -2.186 -1.068 RESID 39 (M): -4.546 -0.778 ----- 0.481 -0.728 -0.485 RESID 40 (G): -1.431 ----- ----- 2.462 ----- -1.295 DATA CS_STAT_INFO N RMS: 5.432 ppm Count: 18 Average Difference: 3.119 +/- 4.576 ppm DATA CS_STAT_INFO HA RMS: 0.662 ppm Count: 20 Average Difference: 0.442 +/- 0.506 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.064 ppm Count: 19 Average Difference: -1.210 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 1.895 ppm Count: 17 Average Difference: 1.135 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.929 ppm Count: 17 Average Difference: 0.678 +/- 0.655 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 117.388 5.025 RESID 22 (D): HA 4.671 4.671 4.968 -0.297 RESID 22 (D): CA 54.582 54.582 51.373 3.209 RESID 22 (D): CB 41.139 41.139 42.887 -1.748 RESID 23 (T): N 113.872 113.872 113.682 0.190 RESID 23 (T): HA 4.286 4.286 4.451 -0.165 RESID 23 (T): CA 62.030 62.030 61.173 0.857 RESID 23 (T): CB 69.681 69.681 68.010 1.671 RESID 23 (T): H 8.114 8.114 7.970 0.144 RESID 24 (Q): HA 4.288 4.288 4.183 0.105 RESID 24 (Q): CA 56.384 56.384 56.499 -0.116 RESID 24 (Q): CB 29.270 29.270 28.754 0.516 RESID 25 (D): N 121.295 121.295 124.410 -3.115 RESID 25 (D): HA 4.549 4.549 4.608 -0.059 RESID 25 (D): CA 55.011 55.011 55.226 -0.215 RESID 25 (D): CB 41.398 41.398 41.113 0.285 RESID 25 (D): H 8.269 8.269 8.668 -0.399 RESID 26 (D): N 120.922 120.922 122.939 -2.017 RESID 26 (D): HA 4.440 4.440 5.539 -1.099 RESID 26 (D): CA 55.370 55.370 51.361 4.009 RESID 26 (D): CB 40.992 40.992 44.115 -3.123 RESID 26 (D): H 8.236 8.236 8.345 -0.109 RESID 27 (F): N 119.725 119.725 124.469 -4.744 RESID 27 (F): HA 4.405 4.405 5.050 -0.645 RESID 27 (F): CA 59.219 59.219 56.751 2.468 RESID 27 (F): CB 39.128 39.128 41.372 -2.244 RESID 27 (F): H 8.092 8.092 9.259 -1.167 RESID 28 (L): N 120.070 120.070 131.124 -11.054 RESID 28 (L): HA 4.167 4.167 5.221 -1.054 RESID 28 (L): CA 55.846 55.846 54.567 1.279 RESID 28 (L): CB 42.095 42.095 42.442 -0.347 RESID 28 (L): H 7.896 7.896 8.967 -1.071 RESID 29 (K): N 119.870 119.870 130.220 -10.350 RESID 29 (K): HA 3.570 3.570 4.897 -1.327 RESID 29 (K): CA 55.792 55.792 55.138 0.654 RESID 29 (K): CB 31.560 31.560 34.740 -3.180 RESID 29 (K): H 7.823 7.823 9.290 -1.467 RESID 30 (W): N 120.769 120.769 128.106 -7.337 RESID 30 (W): HA 4.329 4.329 5.645 -1.316 RESID 30 (W): CA 58.198 58.198 54.157 4.041 RESID 30 (W): CB 28.787 28.787 31.734 -2.947 RESID 30 (W): H 7.403 7.403 8.691 -1.288 RESID 31 (W): N 120.764 120.764 125.260 -4.496 RESID 31 (W): HA 4.226 4.226 4.279 -0.054 RESID 31 (W): CA 57.812 57.812 56.760 1.052 RESID 31 (W): CB 28.507 28.507 30.394 -1.887 RESID 31 (W): H 7.348 7.348 8.582 -1.234 RESID 32 (R): N 120.786 120.786 120.558 0.228 RESID 32 (R): HA 4.161 4.161 3.903 0.258 RESID 32 (R): CA 56.262 56.262 58.843 -2.581 RESID 32 (R): CB 30.548 30.548 30.064 0.484 RESID 32 (R): H 7.318 7.318 8.821 -1.503 RESID 33 (S): N 115.787 115.787 115.882 -0.095 RESID 33 (S): HA 4.329 4.329 4.388 -0.059 RESID 33 (S): CA 58.741 58.741 58.524 0.217 RESID 33 (S): CB 63.884 63.884 63.570 0.314 RESID 33 (S): H 7.836 7.836 8.008 -0.172 RESID 34 (E): N 122.289 122.289 117.482 4.807 RESID 34 (E): HA 4.196 4.196 3.902 0.294 RESID 34 (E): CA 57.565 57.565 56.496 1.069 RESID 34 (E): H 8.485 8.485 7.986 0.499 RESID 35 (E): N 120.374 120.374 121.529 -1.155 RESID 35 (E): HA 4.203 4.203 4.277 -0.074 RESID 35 (E): CA 56.918 56.918 57.959 -1.041 RESID 35 (E): CB 29.995 29.995 30.503 -0.508 RESID 35 (E): H 8.222 8.222 8.090 0.132 RESID 36 (A): N 123.937 123.937 123.664 0.273 RESID 36 (A): HA 4.248 4.248 4.584 -0.336 RESID 36 (A): CA 52.780 52.780 51.982 0.798 RESID 36 (A): CB 19.142 19.142 19.905 -0.763 RESID 36 (A): H 8.069 8.069 7.810 0.259 RESID 37 (Q): N 118.851 118.851 126.197 -7.346 RESID 37 (Q): HA 4.259 4.259 5.094 -0.835 RESID 37 (Q): CA 56.109 56.109 54.019 2.090 RESID 37 (Q): CB 29.450 29.450 32.721 -3.271 RESID 37 (Q): H 8.163 8.163 8.527 -0.364 RESID 38 (D): N 120.904 120.904 128.632 -7.728 RESID 38 (D): HA 4.579 4.579 5.075 -0.496 RESID 38 (D): CA 54.538 54.538 52.252 2.286 RESID 38 (D): CB 41.201 41.201 43.577 -2.376 RESID 38 (D): H 8.255 8.255 9.166 -0.911 RESID 39 (M): N 120.807 120.807 125.425 -4.618 RESID 39 (M): HA 4.483 4.483 5.127 -0.644 RESID 39 (M): CA 55.373 55.373 54.790 0.583 RESID 39 (M): CB 33.009 33.009 33.429 -0.420 RESID 39 (M): H 8.198 8.198 8.697 -0.499 RESID 40 (G): N 115.885 115.885 118.441 -2.556 RESID 40 (G): CA 46.290 46.290 42.966 3.324 RESID 40 (G): H 8.034 8.034 9.419 -1.385 N HA C CA CB H RESID 23 (T): 0.190 -0.165 ----- 0.857 1.671 0.144 RESID 24 (Q): ----- 0.105 ----- -0.116 0.516 ----- RESID 25 (D): -3.115 -0.059 ----- -0.215 0.285 -0.399 RESID 26 (D): -2.017 -1.099 ----- 4.009 -3.123 -0.109 RESID 27 (F): -4.744 -0.645 ----- 2.468 -2.244 -1.167 RESID 28 (L): -11.054 -1.054 ----- 1.279 -0.347 -1.071 RESID 29 (K): -10.350 -1.327 ----- 0.654 -3.180 -1.467 RESID 30 (W): -7.337 -1.316 ----- 4.041 -2.947 -1.288 RESID 31 (W): -4.496 -0.054 ----- 1.052 -1.887 -1.234 RESID 32 (R): 0.228 0.258 ----- -2.581 0.484 -1.503 RESID 33 (S): -0.095 -0.059 ----- 0.217 0.314 -0.172 RESID 34 (E): 4.807 0.294 ----- 1.069 ----- 0.499 RESID 35 (E): -1.155 -0.074 ----- -1.041 -0.508 0.132 RESID 36 (A): 0.273 -0.336 ----- 0.798 -0.763 0.259 RESID 37 (Q): -7.346 -0.835 ----- 2.090 -3.271 -0.364 RESID 38 (D): -7.728 -0.496 ----- 2.286 -2.376 -0.911 RESID 39 (M): -4.618 -0.644 ----- 0.583 -0.420 -0.499 RESID 40 (G): -2.556 ----- ----- 3.324 ----- -1.385 DATA CS_STAT_INFO N RMS: 5.432 ppm Count: 18 Average Difference: 3.116 +/- 4.578 ppm DATA CS_STAT_INFO HA RMS: 0.641 ppm Count: 20 Average Difference: 0.425 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.094 ppm Count: 19 Average Difference: -1.262 +/- 1.717 ppm DATA CS_STAT_INFO CB RMS: 1.897 ppm Count: 17 Average Difference: 1.150 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.901 ppm Count: 17 Average Difference: 0.620 +/- 0.674 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 114.995 7.418 RESID 22 (D): HA 4.671 4.671 4.869 -0.198 RESID 22 (D): CA 54.582 54.582 52.007 2.575 RESID 22 (D): CB 41.139 41.139 43.751 -2.611 RESID 23 (T): N 113.872 113.872 113.543 0.329 RESID 23 (T): HA 4.286 4.286 4.479 -0.193 RESID 23 (T): CA 62.030 62.030 60.586 1.444 RESID 23 (T): CB 69.681 69.681 68.441 1.240 RESID 23 (T): H 8.114 8.114 8.061 0.053 RESID 24 (Q): HA 4.288 4.288 4.029 0.259 RESID 24 (Q): CA 56.384 56.384 56.205 0.179 RESID 24 (Q): CB 29.270 29.270 28.297 0.974 RESID 25 (D): N 121.295 121.295 126.591 -5.296 RESID 25 (D): HA 4.549 4.549 4.601 -0.052 RESID 25 (D): CA 55.011 55.011 55.296 -0.285 RESID 25 (D): CB 41.398 41.398 41.497 -0.099 RESID 25 (D): H 8.269 8.269 9.008 -0.739 RESID 26 (D): N 120.922 120.922 122.634 -1.712 RESID 26 (D): HA 4.440 4.440 5.535 -1.095 RESID 26 (D): CA 55.370 55.370 51.366 4.004 RESID 26 (D): CB 40.992 40.992 44.377 -3.385 RESID 26 (D): H 8.236 8.236 8.392 -0.156 RESID 27 (F): N 119.725 119.725 124.045 -4.320 RESID 27 (F): HA 4.405 4.405 5.053 -0.648 RESID 27 (F): CA 59.219 59.219 56.815 2.404 RESID 27 (F): CB 39.128 39.128 41.338 -2.210 RESID 27 (F): H 8.092 8.092 9.254 -1.162 RESID 28 (L): N 120.070 120.070 130.893 -10.823 RESID 28 (L): HA 4.167 4.167 5.247 -1.080 RESID 28 (L): CA 55.846 55.846 54.956 0.890 RESID 28 (L): CB 42.095 42.095 42.605 -0.510 RESID 28 (L): H 7.896 7.896 8.952 -1.056 RESID 29 (K): N 119.870 119.870 130.474 -10.604 RESID 29 (K): HA 3.570 3.570 4.988 -1.418 RESID 29 (K): CA 55.792 55.792 55.285 0.507 RESID 29 (K): CB 31.560 31.560 34.673 -3.113 RESID 29 (K): H 7.823 7.823 9.233 -1.410 RESID 30 (W): N 120.769 120.769 128.730 -7.961 RESID 30 (W): HA 4.329 4.329 5.241 -0.912 RESID 30 (W): CA 58.198 58.198 54.682 3.516 RESID 30 (W): CB 28.787 28.787 32.518 -3.731 RESID 30 (W): H 7.403 7.403 8.778 -1.375 RESID 31 (W): N 120.764 120.764 125.593 -4.829 RESID 31 (W): HA 4.226 4.226 4.168 0.058 RESID 31 (W): CA 57.812 57.812 56.687 1.125 RESID 31 (W): CB 28.507 28.507 30.616 -2.110 RESID 31 (W): H 7.348 7.348 8.452 -1.104 RESID 32 (R): N 120.786 120.786 118.454 2.332 RESID 32 (R): HA 4.161 4.161 3.898 0.263 RESID 32 (R): CA 56.262 56.262 58.670 -2.408 RESID 32 (R): CB 30.548 30.548 30.293 0.255 RESID 32 (R): H 7.318 7.318 8.771 -1.453 RESID 33 (S): N 115.787 115.787 116.292 -0.505 RESID 33 (S): HA 4.329 4.329 4.298 0.031 RESID 33 (S): CA 58.741 58.741 59.677 -0.936 RESID 33 (S): CB 63.884 63.884 63.234 0.650 RESID 33 (S): H 7.836 7.836 8.190 -0.354 RESID 34 (E): N 122.289 122.289 117.612 4.677 RESID 34 (E): HA 4.196 4.196 3.896 0.300 RESID 34 (E): CA 57.565 57.565 56.678 0.887 RESID 34 (E): H 8.485 8.485 7.776 0.709 RESID 35 (E): N 120.374 120.374 121.695 -1.321 RESID 35 (E): HA 4.203 4.203 4.235 -0.032 RESID 35 (E): CA 56.918 56.918 58.257 -1.339 RESID 35 (E): CB 29.995 29.995 30.340 -0.345 RESID 35 (E): H 8.222 8.222 8.191 0.031 RESID 36 (A): N 123.937 123.937 122.815 1.122 RESID 36 (A): HA 4.248 4.248 4.557 -0.309 RESID 36 (A): CA 52.780 52.780 51.719 1.060 RESID 36 (A): CB 19.142 19.142 20.522 -1.380 RESID 36 (A): H 8.069 8.069 7.879 0.190 RESID 37 (Q): N 118.851 118.851 123.740 -4.889 RESID 37 (Q): HA 4.259 4.259 4.664 -0.405 RESID 37 (Q): CA 56.109 56.109 54.536 1.573 RESID 37 (Q): CB 29.450 29.450 31.711 -2.261 RESID 37 (Q): H 8.163 8.163 8.516 -0.353 RESID 38 (D): N 120.904 120.904 128.658 -7.754 RESID 38 (D): HA 4.579 4.579 5.064 -0.485 RESID 38 (D): CA 54.538 54.538 52.127 2.411 RESID 38 (D): CB 41.201 41.201 43.608 -2.407 RESID 38 (D): H 8.255 8.255 9.219 -0.964 RESID 39 (M): N 120.807 120.807 125.422 -4.615 RESID 39 (M): HA 4.483 4.483 5.164 -0.681 RESID 39 (M): CA 55.373 55.373 54.604 0.769 RESID 39 (M): CB 33.009 33.009 33.478 -0.469 RESID 39 (M): H 8.198 8.198 8.727 -0.529 RESID 40 (G): N 115.885 115.885 117.774 -1.889 RESID 40 (G): CA 46.290 46.290 43.957 2.333 RESID 40 (G): H 8.034 8.034 9.440 -1.406 N HA C CA CB H RESID 23 (T): 0.329 -0.193 ----- 1.444 1.240 0.053 RESID 24 (Q): ----- 0.259 ----- 0.179 0.974 ----- RESID 25 (D): -5.296 -0.052 ----- -0.285 -0.099 -0.739 RESID 26 (D): -1.712 -1.095 ----- 4.004 -3.385 -0.156 RESID 27 (F): -4.320 -0.648 ----- 2.404 -2.210 -1.162 RESID 28 (L): -10.823 -1.080 ----- 0.890 -0.510 -1.056 RESID 29 (K): -10.604 -1.418 ----- 0.507 -3.113 -1.410 RESID 30 (W): -7.961 -0.912 ----- 3.516 -3.731 -1.375 RESID 31 (W): -4.829 0.058 ----- 1.125 -2.110 -1.104 RESID 32 (R): 2.332 0.263 ----- -2.408 0.255 -1.453 RESID 33 (S): -0.505 0.031 ----- -0.936 0.650 -0.354 RESID 34 (E): 4.677 0.300 ----- 0.887 ----- 0.709 RESID 35 (E): -1.321 -0.032 ----- -1.339 -0.345 0.031 RESID 36 (A): 1.122 -0.309 ----- 1.060 -1.380 0.190 RESID 37 (Q): -4.889 -0.405 ----- 1.573 -2.261 -0.353 RESID 38 (D): -7.754 -0.485 ----- 2.411 -2.407 -0.964 RESID 39 (M): -4.615 -0.681 ----- 0.769 -0.469 -0.529 RESID 40 (G): -1.889 ----- ----- 2.333 ----- -1.406 DATA CS_STAT_INFO N RMS: 5.580 ppm Count: 18 Average Difference: 2.813 +/- 4.959 ppm DATA CS_STAT_INFO HA RMS: 0.599 ppm Count: 20 Average Difference: 0.367 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.920 ppm Count: 19 Average Difference: -1.090 +/- 1.623 ppm DATA CS_STAT_INFO CB RMS: 1.994 ppm Count: 17 Average Difference: 1.265 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.915 ppm Count: 17 Average Difference: 0.652 +/- 0.662 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 116.775 5.638 RESID 22 (D): HA 4.671 4.671 4.882 -0.211 RESID 22 (D): CA 54.582 54.582 52.005 2.577 RESID 22 (D): CB 41.139 41.139 42.625 -1.486 RESID 23 (T): N 113.872 113.872 114.825 -0.953 RESID 23 (T): HA 4.286 4.286 4.574 -0.288 RESID 23 (T): CA 62.030 62.030 60.914 1.116 RESID 23 (T): CB 69.681 69.681 67.936 1.745 RESID 23 (T): H 8.114 8.114 8.097 0.017 RESID 24 (Q): HA 4.288 4.288 4.027 0.261 RESID 24 (Q): CA 56.384 56.384 56.328 0.056 RESID 24 (Q): CB 29.270 29.270 28.253 1.018 RESID 25 (D): N 121.295 121.295 125.734 -4.439 RESID 25 (D): HA 4.549 4.549 4.635 -0.086 RESID 25 (D): CA 55.011 55.011 55.254 -0.243 RESID 25 (D): CB 41.398 41.398 41.479 -0.081 RESID 25 (D): H 8.269 8.269 9.295 -1.026 RESID 26 (D): N 120.922 120.922 122.684 -1.762 RESID 26 (D): HA 4.440 4.440 5.599 -1.159 RESID 26 (D): CA 55.370 55.370 51.023 4.347 RESID 26 (D): CB 40.992 40.992 44.143 -3.151 RESID 26 (D): H 8.236 8.236 8.456 -0.220 RESID 27 (F): N 119.725 119.725 123.211 -3.486 RESID 27 (F): HA 4.405 4.405 4.990 -0.585 RESID 27 (F): CA 59.219 59.219 56.816 2.403 RESID 27 (F): CB 39.128 39.128 41.361 -2.233 RESID 27 (F): H 8.092 8.092 9.222 -1.130 RESID 28 (L): N 120.070 120.070 130.799 -10.729 RESID 28 (L): HA 4.167 4.167 4.963 -0.796 RESID 28 (L): CA 55.846 55.846 54.743 1.103 RESID 28 (L): CB 42.095 42.095 42.357 -0.262 RESID 28 (L): H 7.896 7.896 8.962 -1.066 RESID 29 (K): N 119.870 119.870 130.386 -10.516 RESID 29 (K): HA 3.570 3.570 4.952 -1.382 RESID 29 (K): CA 55.792 55.792 55.136 0.656 RESID 29 (K): CB 31.560 31.560 34.535 -2.975 RESID 29 (K): H 7.823 7.823 9.385 -1.562 RESID 30 (W): N 120.769 120.769 128.370 -7.601 RESID 30 (W): HA 4.329 4.329 5.453 -1.124 RESID 30 (W): CA 58.198 58.198 54.188 4.010 RESID 30 (W): CB 28.787 28.787 31.644 -2.857 RESID 30 (W): H 7.403 7.403 8.734 -1.331 RESID 31 (W): N 120.764 120.764 125.069 -4.305 RESID 31 (W): HA 4.226 4.226 4.214 0.012 RESID 31 (W): CA 57.812 57.812 56.947 0.865 RESID 31 (W): CB 28.507 28.507 30.417 -1.910 RESID 31 (W): H 7.348 7.348 8.432 -1.084 RESID 32 (R): N 120.786 120.786 121.047 -0.261 RESID 32 (R): HA 4.161 4.161 3.965 0.196 RESID 32 (R): CA 56.262 56.262 59.163 -2.901 RESID 32 (R): CB 30.548 30.548 30.018 0.530 RESID 32 (R): H 7.318 7.318 8.771 -1.453 RESID 33 (S): N 115.787 115.787 115.401 0.386 RESID 33 (S): HA 4.329 4.329 4.408 -0.079 RESID 33 (S): CA 58.741 58.741 58.279 0.462 RESID 33 (S): CB 63.884 63.884 63.630 0.254 RESID 33 (S): H 7.836 7.836 7.835 0.001 RESID 34 (E): N 122.289 122.289 117.826 4.463 RESID 34 (E): HA 4.196 4.196 3.881 0.315 RESID 34 (E): CA 57.565 57.565 56.562 1.003 RESID 34 (E): H 8.485 8.485 7.906 0.579 RESID 35 (E): N 120.374 120.374 121.935 -1.561 RESID 35 (E): HA 4.203 4.203 4.223 -0.020 RESID 35 (E): CA 56.918 56.918 58.273 -1.355 RESID 35 (E): CB 29.995 29.995 30.349 -0.354 RESID 35 (E): H 8.222 8.222 8.200 0.022 RESID 36 (A): N 123.937 123.937 122.707 1.230 RESID 36 (A): HA 4.248 4.248 4.517 -0.269 RESID 36 (A): CA 52.780 52.780 51.993 0.787 RESID 36 (A): CB 19.142 19.142 20.283 -1.141 RESID 36 (A): H 8.069 8.069 7.824 0.245 RESID 37 (Q): N 118.851 118.851 123.695 -4.844 RESID 37 (Q): HA 4.259 4.259 4.852 -0.593 RESID 37 (Q): CA 56.109 56.109 54.583 1.526 RESID 37 (Q): CB 29.450 29.450 32.166 -2.716 RESID 37 (Q): H 8.163 8.163 8.473 -0.310 RESID 38 (D): N 120.904 120.904 129.033 -8.129 RESID 38 (D): HA 4.579 4.579 5.102 -0.523 RESID 38 (D): CA 54.538 54.538 52.172 2.366 RESID 38 (D): CB 41.201 41.201 42.801 -1.600 RESID 38 (D): H 8.255 8.255 9.326 -1.071 RESID 39 (M): N 120.807 120.807 126.024 -5.217 RESID 39 (M): HA 4.483 4.483 5.347 -0.864 RESID 39 (M): CA 55.373 55.373 54.561 0.812 RESID 39 (M): CB 33.009 33.009 33.842 -0.833 RESID 39 (M): H 8.198 8.198 8.728 -0.530 RESID 40 (G): N 115.885 115.885 117.686 -1.801 RESID 40 (G): CA 46.290 46.290 43.635 2.655 RESID 40 (G): H 8.034 8.034 9.358 -1.324 N HA C CA CB H RESID 23 (T): -0.953 -0.288 ----- 1.116 1.745 0.017 RESID 24 (Q): ----- 0.261 ----- 0.056 1.018 ----- RESID 25 (D): -4.439 -0.086 ----- -0.243 -0.081 -1.026 RESID 26 (D): -1.762 -1.159 ----- 4.347 -3.151 -0.220 RESID 27 (F): -3.486 -0.585 ----- 2.403 -2.233 -1.130 RESID 28 (L): -10.729 -0.796 ----- 1.103 -0.262 -1.066 RESID 29 (K): -10.516 -1.382 ----- 0.656 -2.975 -1.562 RESID 30 (W): -7.601 -1.124 ----- 4.010 -2.857 -1.331 RESID 31 (W): -4.305 0.012 ----- 0.865 -1.910 -1.084 RESID 32 (R): -0.261 0.196 ----- -2.901 0.530 -1.453 RESID 33 (S): 0.386 -0.079 ----- 0.462 0.254 0.001 RESID 34 (E): 4.463 0.315 ----- 1.003 ----- 0.579 RESID 35 (E): -1.561 -0.020 ----- -1.355 -0.354 0.022 RESID 36 (A): 1.230 -0.269 ----- 0.787 -1.141 0.245 RESID 37 (Q): -4.844 -0.593 ----- 1.526 -2.716 -0.310 RESID 38 (D): -8.129 -0.523 ----- 2.366 -1.600 -1.071 RESID 39 (M): -5.217 -0.864 ----- 0.812 -0.833 -0.530 RESID 40 (G): -1.801 ----- ----- 2.655 ----- -1.324 DATA CS_STAT_INFO N RMS: 5.342 ppm Count: 18 Average Difference: 2.994 +/- 4.553 ppm DATA CS_STAT_INFO HA RMS: 0.617 ppm Count: 20 Average Difference: 0.400 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.037 ppm Count: 19 Average Difference: -1.171 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 1.788 ppm Count: 17 Average Difference: 1.062 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.930 ppm Count: 17 Average Difference: 0.661 +/- 0.673 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 115.438 6.975 RESID 22 (D): HA 4.671 4.671 4.850 -0.179 RESID 22 (D): CA 54.582 54.582 52.053 2.529 RESID 22 (D): CB 41.139 41.139 42.879 -1.740 RESID 23 (T): N 113.872 113.872 114.468 -0.596 RESID 23 (T): HA 4.286 4.286 4.574 -0.288 RESID 23 (T): CA 62.030 62.030 61.121 0.909 RESID 23 (T): CB 69.681 69.681 67.941 1.740 RESID 23 (T): H 8.114 8.114 8.180 -0.066 RESID 24 (Q): HA 4.288 4.288 3.999 0.289 RESID 24 (Q): CA 56.384 56.384 56.297 0.087 RESID 24 (Q): CB 29.270 29.270 28.329 0.941 RESID 25 (D): N 121.295 121.295 125.828 -4.533 RESID 25 (D): HA 4.549 4.549 4.655 -0.106 RESID 25 (D): CA 55.011 55.011 55.323 -0.312 RESID 25 (D): CB 41.398 41.398 41.443 -0.045 RESID 25 (D): H 8.269 8.269 9.204 -0.935 RESID 26 (D): N 120.922 120.922 122.802 -1.880 RESID 26 (D): HA 4.440 4.440 5.523 -1.083 RESID 26 (D): CA 55.370 55.370 51.291 4.079 RESID 26 (D): CB 40.992 40.992 44.447 -3.455 RESID 26 (D): H 8.236 8.236 8.339 -0.103 RESID 27 (F): N 119.725 119.725 123.443 -3.718 RESID 27 (F): HA 4.405 4.405 5.034 -0.629 RESID 27 (F): CA 59.219 59.219 56.914 2.305 RESID 27 (F): CB 39.128 39.128 41.097 -1.969 RESID 27 (F): H 8.092 8.092 9.191 -1.099 RESID 28 (L): N 120.070 120.070 130.831 -10.761 RESID 28 (L): HA 4.167 4.167 5.176 -1.009 RESID 28 (L): CA 55.846 55.846 55.036 0.810 RESID 28 (L): CB 42.095 42.095 42.767 -0.671 RESID 28 (L): H 7.896 7.896 8.886 -0.990 RESID 29 (K): N 119.870 119.870 130.396 -10.526 RESID 29 (K): HA 3.570 3.570 5.019 -1.449 RESID 29 (K): CA 55.792 55.792 55.141 0.651 RESID 29 (K): CB 31.560 31.560 34.748 -3.188 RESID 29 (K): H 7.823 7.823 9.481 -1.658 RESID 30 (W): N 120.769 120.769 128.821 -8.052 RESID 30 (W): HA 4.329 4.329 5.649 -1.320 RESID 30 (W): CA 58.198 58.198 54.106 4.092 RESID 30 (W): CB 28.787 28.787 31.627 -2.840 RESID 30 (W): H 7.403 7.403 8.815 -1.412 RESID 31 (W): N 120.764 120.764 126.023 -5.259 RESID 31 (W): HA 4.226 4.226 4.199 0.027 RESID 31 (W): CA 57.812 57.812 56.849 0.963 RESID 31 (W): CB 28.507 28.507 30.183 -1.676 RESID 31 (W): H 7.348 7.348 8.376 -1.028 RESID 32 (R): N 120.786 120.786 121.229 -0.443 RESID 32 (R): HA 4.161 4.161 3.861 0.300 RESID 32 (R): CA 56.262 56.262 59.301 -3.039 RESID 32 (R): CB 30.548 30.548 30.117 0.431 RESID 32 (R): H 7.318 7.318 8.896 -1.578 RESID 33 (S): N 115.787 115.787 115.662 0.125 RESID 33 (S): HA 4.329 4.329 4.279 0.050 RESID 33 (S): CA 58.741 58.741 58.709 0.032 RESID 33 (S): CB 63.884 63.884 63.505 0.379 RESID 33 (S): H 7.836 7.836 7.971 -0.135 RESID 34 (E): N 122.289 122.289 117.443 4.846 RESID 34 (E): HA 4.196 4.196 3.871 0.325 RESID 34 (E): CA 57.565 57.565 56.415 1.150 RESID 34 (E): H 8.485 8.485 7.995 0.490 RESID 35 (E): N 120.374 120.374 121.850 -1.476 RESID 35 (E): HA 4.203 4.203 4.218 -0.015 RESID 35 (E): CA 56.918 56.918 58.324 -1.406 RESID 35 (E): CB 29.995 29.995 30.505 -0.510 RESID 35 (E): H 8.222 8.222 8.174 0.048 RESID 36 (A): N 123.937 123.937 123.591 0.346 RESID 36 (A): HA 4.248 4.248 4.354 -0.106 RESID 36 (A): CA 52.780 52.780 52.172 0.608 RESID 36 (A): CB 19.142 19.142 19.697 -0.555 RESID 36 (A): H 8.069 8.069 7.856 0.213 RESID 37 (Q): N 118.851 118.851 125.043 -6.192 RESID 37 (Q): HA 4.259 4.259 4.940 -0.681 RESID 37 (Q): CA 56.109 56.109 54.121 1.988 RESID 37 (Q): CB 29.450 29.450 31.185 -1.735 RESID 37 (Q): H 8.163 8.163 8.482 -0.319 RESID 38 (D): N 120.904 120.904 129.095 -8.191 RESID 38 (D): HA 4.579 4.579 5.080 -0.501 RESID 38 (D): CA 54.538 54.538 51.831 2.707 RESID 38 (D): CB 41.201 41.201 43.131 -1.930 RESID 38 (D): H 8.255 8.255 9.371 -1.116 RESID 39 (M): N 120.807 120.807 125.633 -4.826 RESID 39 (M): HA 4.483 4.483 5.276 -0.793 RESID 39 (M): CA 55.373 55.373 54.808 0.565 RESID 39 (M): CB 33.009 33.009 33.717 -0.708 RESID 39 (M): H 8.198 8.198 8.763 -0.565 RESID 40 (G): N 115.885 115.885 117.540 -1.655 RESID 40 (G): CA 46.290 46.290 43.780 2.510 RESID 40 (G): H 8.034 8.034 9.440 -1.406 N HA C CA CB H RESID 23 (T): -0.596 -0.288 ----- 0.909 1.740 -0.066 RESID 24 (Q): ----- 0.289 ----- 0.087 0.941 ----- RESID 25 (D): -4.533 -0.106 ----- -0.312 -0.045 -0.935 RESID 26 (D): -1.880 -1.083 ----- 4.079 -3.455 -0.103 RESID 27 (F): -3.718 -0.629 ----- 2.305 -1.969 -1.099 RESID 28 (L): -10.761 -1.009 ----- 0.810 -0.671 -0.990 RESID 29 (K): -10.526 -1.449 ----- 0.651 -3.188 -1.658 RESID 30 (W): -8.052 -1.320 ----- 4.092 -2.840 -1.412 RESID 31 (W): -5.259 0.027 ----- 0.963 -1.676 -1.028 RESID 32 (R): -0.443 0.300 ----- -3.039 0.431 -1.578 RESID 33 (S): 0.125 0.050 ----- 0.032 0.379 -0.135 RESID 34 (E): 4.846 0.325 ----- 1.150 ----- 0.490 RESID 35 (E): -1.476 -0.015 ----- -1.406 -0.510 0.048 RESID 36 (A): 0.346 -0.106 ----- 0.608 -0.555 0.213 RESID 37 (Q): -6.192 -0.681 ----- 1.988 -1.735 -0.319 RESID 38 (D): -8.191 -0.501 ----- 2.707 -1.930 -1.116 RESID 39 (M): -4.826 -0.793 ----- 0.565 -0.708 -0.565 RESID 40 (G): -1.655 ----- ----- 2.510 ----- -1.406 DATA CS_STAT_INFO N RMS: 5.595 ppm Count: 18 Average Difference: 3.101 +/- 4.792 ppm DATA CS_STAT_INFO HA RMS: 0.651 ppm Count: 20 Average Difference: 0.396 +/- 0.530 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.037 ppm Count: 19 Average Difference: -1.117 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 17 Average Difference: 1.031 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.949 ppm Count: 17 Average Difference: 0.686 +/- 0.676 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 117.923 4.490 RESID 22 (D): HA 4.671 4.671 4.977 -0.306 RESID 22 (D): CA 54.582 54.582 51.832 2.750 RESID 22 (D): CB 41.139 41.139 42.532 -1.393 RESID 23 (T): N 113.872 113.872 115.219 -1.347 RESID 23 (T): HA 4.286 4.286 4.515 -0.229 RESID 23 (T): CA 62.030 62.030 61.537 0.493 RESID 23 (T): CB 69.681 69.681 68.264 1.417 RESID 23 (T): H 8.114 8.114 8.148 -0.034 RESID 24 (Q): HA 4.288 4.288 4.143 0.145 RESID 24 (Q): CA 56.384 56.384 56.331 0.052 RESID 24 (Q): CB 29.270 29.270 28.570 0.700 RESID 25 (D): N 121.295 121.295 125.788 -4.493 RESID 25 (D): HA 4.549 4.549 4.654 -0.105 RESID 25 (D): CA 55.011 55.011 55.207 -0.196 RESID 25 (D): CB 41.398 41.398 41.456 -0.058 RESID 25 (D): H 8.269 8.269 8.715 -0.446 RESID 26 (D): N 120.922 120.922 122.660 -1.738 RESID 26 (D): HA 4.440 4.440 5.558 -1.117 RESID 26 (D): CA 55.370 55.370 51.082 4.288 RESID 26 (D): CB 40.992 40.992 44.050 -3.058 RESID 26 (D): H 8.236 8.236 8.364 -0.128 RESID 27 (F): N 119.725 119.725 123.728 -4.003 RESID 27 (F): HA 4.405 4.405 5.095 -0.690 RESID 27 (F): CA 59.219 59.219 56.701 2.518 RESID 27 (F): CB 39.128 39.128 41.334 -2.206 RESID 27 (F): H 8.092 8.092 9.274 -1.182 RESID 28 (L): N 120.070 120.070 130.955 -10.885 RESID 28 (L): HA 4.167 4.167 5.175 -1.008 RESID 28 (L): CA 55.846 55.846 54.609 1.236 RESID 28 (L): CB 42.095 42.095 42.481 -0.386 RESID 28 (L): H 7.896 7.896 8.926 -1.030 RESID 29 (K): N 119.870 119.870 130.458 -10.588 RESID 29 (K): HA 3.570 3.570 4.910 -1.340 RESID 29 (K): CA 55.792 55.792 55.351 0.441 RESID 29 (K): CB 31.560 31.560 34.682 -3.122 RESID 29 (K): H 7.823 7.823 9.324 -1.501 RESID 30 (W): N 120.769 120.769 127.947 -7.178 RESID 30 (W): HA 4.329 4.329 5.263 -0.934 RESID 30 (W): CA 58.198 58.198 54.431 3.767 RESID 30 (W): CB 28.787 28.787 32.364 -3.577 RESID 30 (W): H 7.403 7.403 8.783 -1.380 RESID 31 (W): N 120.764 120.764 126.656 -5.892 RESID 31 (W): HA 4.226 4.226 4.241 -0.015 RESID 31 (W): CA 57.812 57.812 56.688 1.124 RESID 31 (W): CB 28.507 28.507 30.098 -1.591 RESID 31 (W): H 7.348 7.348 8.213 -0.865 RESID 32 (R): N 120.786 120.786 122.036 -1.250 RESID 32 (R): HA 4.161 4.161 3.932 0.229 RESID 32 (R): CA 56.262 56.262 58.871 -2.609 RESID 32 (R): CB 30.548 30.548 29.977 0.571 RESID 32 (R): H 7.318 7.318 8.525 -1.207 RESID 33 (S): N 115.787 115.787 116.343 -0.556 RESID 33 (S): HA 4.329 4.329 4.330 -0.001 RESID 33 (S): CA 58.741 58.741 58.709 0.032 RESID 33 (S): CB 63.884 63.884 63.546 0.338 RESID 33 (S): H 7.836 7.836 8.016 -0.180 RESID 34 (E): N 122.289 122.289 117.247 5.042 RESID 34 (E): HA 4.196 4.196 3.854 0.342 RESID 34 (E): CA 57.565 57.565 56.490 1.075 RESID 34 (E): H 8.485 8.485 8.155 0.330 RESID 35 (E): N 120.374 120.374 121.863 -1.489 RESID 35 (E): HA 4.203 4.203 4.288 -0.085 RESID 35 (E): CA 56.918 56.918 57.786 -0.868 RESID 35 (E): CB 29.995 29.995 30.607 -0.612 RESID 35 (E): H 8.222 8.222 8.084 0.138 RESID 36 (A): N 123.937 123.937 123.053 0.884 RESID 36 (A): HA 4.248 4.248 4.400 -0.152 RESID 36 (A): CA 52.780 52.780 52.525 0.255 RESID 36 (A): CB 19.142 19.142 19.853 -0.711 RESID 36 (A): H 8.069 8.069 7.859 0.210 RESID 37 (Q): N 118.851 118.851 123.767 -4.916 RESID 37 (Q): HA 4.259 4.259 4.689 -0.430 RESID 37 (Q): CA 56.109 56.109 54.522 1.587 RESID 37 (Q): CB 29.450 29.450 31.616 -2.166 RESID 37 (Q): H 8.163 8.163 8.372 -0.209 RESID 38 (D): N 120.904 120.904 128.744 -7.840 RESID 38 (D): HA 4.579 4.579 5.066 -0.487 RESID 38 (D): CA 54.538 54.538 52.146 2.392 RESID 38 (D): CB 41.201 41.201 43.485 -2.284 RESID 38 (D): H 8.255 8.255 9.288 -1.033 RESID 39 (M): N 120.807 120.807 125.513 -4.706 RESID 39 (M): HA 4.483 4.483 5.183 -0.700 RESID 39 (M): CA 55.373 55.373 54.686 0.687 RESID 39 (M): CB 33.009 33.009 33.514 -0.506 RESID 39 (M): H 8.198 8.198 8.728 -0.530 RESID 40 (G): N 115.885 115.885 117.769 -1.884 RESID 40 (G): CA 46.290 46.290 42.953 3.337 RESID 40 (G): H 8.034 8.034 9.439 -1.405 N HA C CA CB H RESID 23 (T): -1.347 -0.229 ----- 0.493 1.417 -0.034 RESID 24 (Q): ----- 0.145 ----- 0.052 0.700 ----- RESID 25 (D): -4.493 -0.105 ----- -0.196 -0.058 -0.446 RESID 26 (D): -1.738 -1.117 ----- 4.288 -3.058 -0.128 RESID 27 (F): -4.003 -0.690 ----- 2.518 -2.206 -1.182 RESID 28 (L): -10.885 -1.008 ----- 1.236 -0.386 -1.030 RESID 29 (K): -10.588 -1.340 ----- 0.441 -3.122 -1.501 RESID 30 (W): -7.178 -0.934 ----- 3.767 -3.577 -1.380 RESID 31 (W): -5.892 -0.015 ----- 1.124 -1.591 -0.865 RESID 32 (R): -1.250 0.229 ----- -2.609 0.571 -1.207 RESID 33 (S): -0.556 -0.001 ----- 0.032 0.338 -0.180 RESID 34 (E): 5.042 0.342 ----- 1.075 ----- 0.330 RESID 35 (E): -1.489 -0.085 ----- -0.868 -0.612 0.138 RESID 36 (A): 0.884 -0.152 ----- 0.255 -0.711 0.210 RESID 37 (Q): -4.916 -0.430 ----- 1.587 -2.166 -0.209 RESID 38 (D): -7.840 -0.487 ----- 2.392 -2.284 -1.033 RESID 39 (M): -4.706 -0.700 ----- 0.687 -0.506 -0.530 RESID 40 (G): -1.884 ----- ----- 3.337 ----- -1.405 DATA CS_STAT_INFO N RMS: 5.373 ppm Count: 18 Average Difference: 3.242 +/- 4.409 ppm DATA CS_STAT_INFO HA RMS: 0.595 ppm Count: 20 Average Difference: 0.387 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.031 ppm Count: 19 Average Difference: -1.177 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 1.805 ppm Count: 17 Average Difference: 1.097 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.861 ppm Count: 17 Average Difference: 0.615 +/- 0.622 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 113.974 8.439 RESID 22 (D): HA 4.671 4.671 4.864 -0.193 RESID 22 (D): CA 54.582 54.582 51.407 3.175 RESID 22 (D): CB 41.139 41.139 42.578 -1.439 RESID 23 (T): N 113.872 113.872 114.166 -0.294 RESID 23 (T): HA 4.286 4.286 4.476 -0.190 RESID 23 (T): CA 62.030 62.030 60.355 1.675 RESID 23 (T): CB 69.681 69.681 68.919 0.762 RESID 23 (T): H 8.114 8.114 8.232 -0.118 RESID 24 (Q): HA 4.288 4.288 4.138 0.150 RESID 24 (Q): CA 56.384 56.384 56.710 -0.326 RESID 24 (Q): CB 29.270 29.270 28.612 0.658 RESID 25 (D): N 121.295 121.295 125.497 -4.202 RESID 25 (D): HA 4.549 4.549 4.570 -0.021 RESID 25 (D): CA 55.011 55.011 55.408 -0.397 RESID 25 (D): CB 41.398 41.398 41.131 0.267 RESID 25 (D): H 8.269 8.269 8.867 -0.598 RESID 26 (D): N 120.922 120.922 123.660 -2.738 RESID 26 (D): HA 4.440 4.440 5.440 -1.000 RESID 26 (D): CA 55.370 55.370 51.279 4.091 RESID 26 (D): CB 40.992 40.992 43.739 -2.747 RESID 26 (D): H 8.236 8.236 8.389 -0.153 RESID 27 (F): N 119.725 119.725 125.508 -5.783 RESID 27 (F): HA 4.405 4.405 5.085 -0.680 RESID 27 (F): CA 59.219 59.219 56.876 2.343 RESID 27 (F): CB 39.128 39.128 41.202 -2.074 RESID 27 (F): H 8.092 8.092 9.351 -1.259 RESID 28 (L): N 120.070 120.070 131.183 -11.113 RESID 28 (L): HA 4.167 4.167 5.310 -1.143 RESID 28 (L): CA 55.846 55.846 54.403 1.443 RESID 28 (L): CB 42.095 42.095 42.269 -0.174 RESID 28 (L): H 7.896 7.896 9.193 -1.297 RESID 29 (K): N 119.870 119.870 130.459 -10.589 RESID 29 (K): HA 3.570 3.570 4.705 -1.135 RESID 29 (K): CA 55.792 55.792 55.436 0.356 RESID 29 (K): CB 31.560 31.560 34.329 -2.769 RESID 29 (K): H 7.823 7.823 8.919 -1.096 RESID 30 (W): N 120.769 120.769 127.714 -6.945 RESID 30 (W): HA 4.329 4.329 5.249 -0.920 RESID 30 (W): CA 58.198 58.198 54.533 3.665 RESID 30 (W): CB 28.787 28.787 33.038 -4.251 RESID 30 (W): H 7.403 7.403 8.700 -1.297 RESID 31 (W): N 120.764 120.764 125.299 -4.535 RESID 31 (W): HA 4.226 4.226 4.467 -0.241 RESID 31 (W): CA 57.812 57.812 56.568 1.244 RESID 31 (W): CB 28.507 28.507 30.648 -2.140 RESID 31 (W): H 7.348 7.348 8.588 -1.240 RESID 32 (R): N 120.786 120.786 119.511 1.275 RESID 32 (R): HA 4.161 4.161 3.987 0.174 RESID 32 (R): CA 56.262 56.262 58.801 -2.539 RESID 32 (R): CB 30.548 30.548 29.955 0.593 RESID 32 (R): H 7.318 7.318 8.757 -1.439 RESID 33 (S): N 115.787 115.787 115.729 0.058 RESID 33 (S): HA 4.329 4.329 4.427 -0.098 RESID 33 (S): CA 58.741 58.741 58.796 -0.055 RESID 33 (S): CB 63.884 63.884 63.535 0.349 RESID 33 (S): H 7.836 7.836 8.078 -0.242 RESID 34 (E): N 122.289 122.289 119.334 2.955 RESID 34 (E): HA 4.196 4.196 3.895 0.301 RESID 34 (E): CA 57.565 57.565 56.697 0.868 RESID 34 (E): H 8.485 8.485 8.152 0.333 RESID 35 (E): N 120.374 120.374 121.654 -1.280 RESID 35 (E): HA 4.203 4.203 4.253 -0.050 RESID 35 (E): CA 56.918 56.918 57.638 -0.720 RESID 35 (E): CB 29.995 29.995 30.481 -0.486 RESID 35 (E): H 8.222 8.222 8.037 0.185 RESID 36 (A): N 123.937 123.937 122.880 1.057 RESID 36 (A): HA 4.248 4.248 4.426 -0.178 RESID 36 (A): CA 52.780 52.780 52.561 0.219 RESID 36 (A): CB 19.142 19.142 19.786 -0.644 RESID 36 (A): H 8.069 8.069 7.942 0.127 RESID 37 (Q): N 118.851 118.851 125.117 -6.266 RESID 37 (Q): HA 4.259 4.259 4.654 -0.395 RESID 37 (Q): CA 56.109 56.109 54.704 1.405 RESID 37 (Q): CB 29.450 29.450 32.344 -2.894 RESID 37 (Q): H 8.163 8.163 8.386 -0.223 RESID 38 (D): N 120.904 120.904 128.267 -7.363 RESID 38 (D): HA 4.579 4.579 5.125 -0.546 RESID 38 (D): CA 54.538 54.538 52.117 2.421 RESID 38 (D): CB 41.201 41.201 43.677 -2.476 RESID 38 (D): H 8.255 8.255 9.237 -0.982 RESID 39 (M): N 120.807 120.807 125.060 -4.253 RESID 39 (M): HA 4.483 4.483 4.992 -0.509 RESID 39 (M): CA 55.373 55.373 54.599 0.775 RESID 39 (M): CB 33.009 33.009 33.673 -0.664 RESID 39 (M): H 8.198 8.198 8.711 -0.513 RESID 40 (G): N 115.885 115.885 117.826 -1.941 RESID 40 (G): CA 46.290 46.290 42.977 3.313 RESID 40 (G): H 8.034 8.034 9.377 -1.343 N HA C CA CB H RESID 23 (T): -0.294 -0.190 ----- 1.675 0.762 -0.118 RESID 24 (Q): ----- 0.150 ----- -0.326 0.658 ----- RESID 25 (D): -4.202 -0.021 ----- -0.397 0.267 -0.598 RESID 26 (D): -2.738 -1.000 ----- 4.091 -2.747 -0.153 RESID 27 (F): -5.783 -0.680 ----- 2.343 -2.074 -1.259 RESID 28 (L): -11.113 -1.143 ----- 1.443 -0.174 -1.297 RESID 29 (K): -10.589 -1.135 ----- 0.356 -2.769 -1.096 RESID 30 (W): -6.945 -0.920 ----- 3.665 -4.251 -1.297 RESID 31 (W): -4.535 -0.241 ----- 1.244 -2.140 -1.240 RESID 32 (R): 1.275 0.174 ----- -2.539 0.593 -1.439 RESID 33 (S): 0.058 -0.098 ----- -0.055 0.349 -0.242 RESID 34 (E): 2.955 0.301 ----- 0.868 ----- 0.333 RESID 35 (E): -1.280 -0.050 ----- -0.720 -0.486 0.185 RESID 36 (A): 1.057 -0.178 ----- 0.219 -0.644 0.127 RESID 37 (Q): -6.266 -0.395 ----- 1.405 -2.894 -0.223 RESID 38 (D): -7.363 -0.546 ----- 2.421 -2.476 -0.982 RESID 39 (M): -4.253 -0.509 ----- 0.775 -0.664 -0.513 RESID 40 (G): -1.941 ----- ----- 3.313 ----- -1.343 DATA CS_STAT_INFO N RMS: 5.592 ppm Count: 18 Average Difference: 2.973 +/- 4.873 ppm DATA CS_STAT_INFO HA RMS: 0.563 ppm Count: 20 Average Difference: 0.379 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.049 ppm Count: 19 Average Difference: -1.208 +/- 1.700 ppm DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 17 Average Difference: 1.184 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.890 ppm Count: 17 Average Difference: 0.656 +/- 0.619 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 115.384 7.029 RESID 22 (D): HA 4.671 4.671 4.862 -0.191 RESID 22 (D): CA 54.582 54.582 51.912 2.670 RESID 22 (D): CB 41.139 41.139 43.542 -2.403 RESID 23 (T): N 113.872 113.872 113.768 0.104 RESID 23 (T): HA 4.286 4.286 4.490 -0.204 RESID 23 (T): CA 62.030 62.030 60.861 1.169 RESID 23 (T): CB 69.681 69.681 68.471 1.210 RESID 23 (T): H 8.114 8.114 8.175 -0.061 RESID 24 (Q): HA 4.288 4.288 4.167 0.121 RESID 24 (Q): CA 56.384 56.384 56.485 -0.101 RESID 24 (Q): CB 29.270 29.270 28.453 0.817 RESID 25 (D): N 121.295 121.295 125.745 -4.450 RESID 25 (D): HA 4.549 4.549 4.648 -0.099 RESID 25 (D): CA 55.011 55.011 55.208 -0.197 RESID 25 (D): CB 41.398 41.398 41.430 -0.032 RESID 25 (D): H 8.269 8.269 8.593 -0.324 RESID 26 (D): N 120.922 120.922 122.794 -1.872 RESID 26 (D): HA 4.440 4.440 5.608 -1.168 RESID 26 (D): CA 55.370 55.370 51.053 4.317 RESID 26 (D): CB 40.992 40.992 43.952 -2.960 RESID 26 (D): H 8.236 8.236 8.405 -0.169 RESID 27 (F): N 119.725 119.725 123.974 -4.249 RESID 27 (F): HA 4.405 4.405 5.171 -0.766 RESID 27 (F): CA 59.219 59.219 56.753 2.466 RESID 27 (F): CB 39.128 39.128 41.258 -2.130 RESID 27 (F): H 8.092 8.092 9.259 -1.167 RESID 28 (L): N 120.070 120.070 130.792 -10.722 RESID 28 (L): HA 4.167 4.167 5.272 -1.105 RESID 28 (L): CA 55.846 55.846 54.938 0.908 RESID 28 (L): CB 42.095 42.095 42.796 -0.701 RESID 28 (L): H 7.896 7.896 8.945 -1.049 RESID 29 (K): N 119.870 119.870 130.517 -10.647 RESID 29 (K): HA 3.570 3.570 4.956 -1.386 RESID 29 (K): CA 55.792 55.792 55.509 0.283 RESID 29 (K): CB 31.560 31.560 34.924 -3.364 RESID 29 (K): H 7.823 7.823 9.240 -1.417 RESID 30 (W): N 120.769 120.769 127.511 -6.742 RESID 30 (W): HA 4.329 4.329 5.412 -1.083 RESID 30 (W): CA 58.198 58.198 54.446 3.752 RESID 30 (W): CB 28.787 28.787 32.397 -3.610 RESID 30 (W): H 7.403 7.403 8.748 -1.345 RESID 31 (W): N 120.764 120.764 126.172 -5.408 RESID 31 (W): HA 4.226 4.226 4.377 -0.151 RESID 31 (W): CA 57.812 57.812 56.876 0.936 RESID 31 (W): CB 28.507 28.507 30.098 -1.591 RESID 31 (W): H 7.348 7.348 8.396 -1.048 RESID 32 (R): N 120.786 120.786 121.422 -0.636 RESID 32 (R): HA 4.161 4.161 3.974 0.187 RESID 32 (R): CA 56.262 56.262 59.350 -3.088 RESID 32 (R): CB 30.548 30.548 30.065 0.483 RESID 32 (R): H 7.318 7.318 8.590 -1.272 RESID 33 (S): N 115.787 115.787 115.911 -0.124 RESID 33 (S): HA 4.329 4.329 4.384 -0.055 RESID 33 (S): CA 58.741 58.741 58.457 0.284 RESID 33 (S): CB 63.884 63.884 63.493 0.391 RESID 33 (S): H 7.836 7.836 8.055 -0.219 RESID 34 (E): N 122.289 122.289 117.432 4.857 RESID 34 (E): HA 4.196 4.196 3.879 0.317 RESID 34 (E): CA 57.565 57.565 56.485 1.080 RESID 34 (E): H 8.485 8.485 8.007 0.478 RESID 35 (E): N 120.374 120.374 121.787 -1.413 RESID 35 (E): HA 4.203 4.203 4.244 -0.041 RESID 35 (E): CA 56.918 56.918 58.205 -1.287 RESID 35 (E): CB 29.995 29.995 30.485 -0.490 RESID 35 (E): H 8.222 8.222 8.075 0.147 RESID 36 (A): N 123.937 123.937 123.578 0.359 RESID 36 (A): HA 4.248 4.248 4.547 -0.299 RESID 36 (A): CA 52.780 52.780 51.898 0.881 RESID 36 (A): CB 19.142 19.142 19.887 -0.745 RESID 36 (A): H 8.069 8.069 7.863 0.206 RESID 37 (Q): N 118.851 118.851 121.068 -2.217 RESID 37 (Q): HA 4.259 4.259 5.390 -1.131 RESID 37 (Q): CA 56.109 56.109 52.600 3.509 RESID 37 (Q): CB 29.450 29.450 32.057 -2.607 RESID 37 (Q): H 8.163 8.163 8.246 -0.083 RESID 38 (D): N 120.904 120.904 125.541 -4.637 RESID 38 (D): HA 4.579 4.579 5.030 -0.451 RESID 38 (D): CA 54.538 54.538 52.723 1.815 RESID 38 (D): CB 41.201 41.201 44.001 -2.800 RESID 38 (D): H 8.255 8.255 9.045 -0.790 RESID 39 (M): N 120.807 120.807 125.188 -4.381 RESID 39 (M): HA 4.483 4.483 5.246 -0.763 RESID 39 (M): CA 55.373 55.373 54.574 0.799 RESID 39 (M): CB 33.009 33.009 33.805 -0.796 RESID 39 (M): H 8.198 8.198 8.679 -0.481 RESID 40 (G): N 115.885 115.885 117.761 -1.876 RESID 40 (G): CA 46.290 46.290 43.637 2.653 RESID 40 (G): H 8.034 8.034 9.397 -1.363 N HA C CA CB H RESID 23 (T): 0.104 -0.204 ----- 1.169 1.210 -0.061 RESID 24 (Q): ----- 0.121 ----- -0.101 0.817 ----- RESID 25 (D): -4.450 -0.099 ----- -0.197 -0.032 -0.324 RESID 26 (D): -1.872 -1.168 ----- 4.317 -2.960 -0.169 RESID 27 (F): -4.249 -0.766 ----- 2.466 -2.130 -1.167 RESID 28 (L): -10.722 -1.105 ----- 0.908 -0.701 -1.049 RESID 29 (K): -10.647 -1.386 ----- 0.283 -3.364 -1.417 RESID 30 (W): -6.742 -1.083 ----- 3.752 -3.610 -1.345 RESID 31 (W): -5.408 -0.151 ----- 0.936 -1.591 -1.048 RESID 32 (R): -0.636 0.187 ----- -3.088 0.483 -1.272 RESID 33 (S): -0.124 -0.055 ----- 0.284 0.391 -0.219 RESID 34 (E): 4.857 0.317 ----- 1.080 ----- 0.478 RESID 35 (E): -1.413 -0.041 ----- -1.287 -0.490 0.147 RESID 36 (A): 0.359 -0.299 ----- 0.881 -0.745 0.206 RESID 37 (Q): -2.217 -1.131 ----- 3.509 -2.607 -0.083 RESID 38 (D): -4.637 -0.451 ----- 1.815 -2.800 -0.790 RESID 39 (M): -4.381 -0.763 ----- 0.799 -0.796 -0.481 RESID 40 (G): -1.876 ----- ----- 2.653 ----- -1.363 DATA CS_STAT_INFO N RMS: 5.105 ppm Count: 18 Average Difference: 2.613 +/- 4.513 ppm DATA CS_STAT_INFO HA RMS: 0.670 ppm Count: 20 Average Difference: 0.451 +/- 0.508 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.123 ppm Count: 19 Average Difference: -1.203 +/- 1.797 ppm DATA CS_STAT_INFO CB RMS: 1.956 ppm Count: 17 Average Difference: 1.255 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.847 ppm Count: 17 Average Difference: 0.586 +/- 0.630 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 115.919 6.494 RESID 22 (D): HA 4.671 4.671 4.838 -0.167 RESID 22 (D): CA 54.582 54.582 51.910 2.672 RESID 22 (D): CB 41.139 41.139 42.224 -1.085 RESID 23 (T): N 113.872 113.872 114.497 -0.625 RESID 23 (T): HA 4.286 4.286 4.519 -0.233 RESID 23 (T): CA 62.030 62.030 61.041 0.988 RESID 23 (T): CB 69.681 69.681 68.342 1.339 RESID 23 (T): H 8.114 8.114 8.142 -0.028 RESID 24 (Q): HA 4.288 4.288 4.077 0.211 RESID 24 (Q): CA 56.384 56.384 56.427 -0.043 RESID 24 (Q): CB 29.270 29.270 28.558 0.712 RESID 25 (D): N 121.295 121.295 125.769 -4.474 RESID 25 (D): HA 4.549 4.549 4.625 -0.076 RESID 25 (D): CA 55.011 55.011 55.349 -0.338 RESID 25 (D): CB 41.398 41.398 41.649 -0.251 RESID 25 (D): H 8.269 8.269 8.940 -0.671 RESID 26 (D): N 120.922 120.922 121.418 -0.496 RESID 26 (D): HA 4.440 4.440 5.507 -1.067 RESID 26 (D): CA 55.370 55.370 51.327 4.043 RESID 26 (D): CB 40.992 40.992 44.585 -3.593 RESID 26 (D): H 8.236 8.236 8.463 -0.227 RESID 27 (F): N 119.725 119.725 123.243 -3.518 RESID 27 (F): HA 4.405 4.405 4.996 -0.591 RESID 27 (F): CA 59.219 59.219 56.993 2.226 RESID 27 (F): CB 39.128 39.128 41.066 -1.938 RESID 27 (F): H 8.092 8.092 9.160 -1.068 RESID 28 (L): N 120.070 120.070 131.106 -11.036 RESID 28 (L): HA 4.167 4.167 4.956 -0.789 RESID 28 (L): CA 55.846 55.846 55.211 0.635 RESID 28 (L): CB 42.095 42.095 42.452 -0.357 RESID 28 (L): H 7.896 7.896 8.876 -0.980 RESID 29 (K): N 119.870 119.870 130.685 -10.815 RESID 29 (K): HA 3.570 3.570 4.981 -1.411 RESID 29 (K): CA 55.792 55.792 55.561 0.231 RESID 29 (K): CB 31.560 31.560 34.781 -3.221 RESID 29 (K): H 7.823 7.823 9.422 -1.599 RESID 30 (W): N 120.769 120.769 128.234 -7.465 RESID 30 (W): HA 4.329 4.329 5.304 -0.975 RESID 30 (W): CA 58.198 58.198 54.529 3.670 RESID 30 (W): CB 28.787 28.787 32.242 -3.455 RESID 30 (W): H 7.403 7.403 8.854 -1.451 RESID 31 (W): N 120.764 120.764 127.170 -6.406 RESID 31 (W): HA 4.226 4.226 4.153 0.073 RESID 31 (W): CA 57.812 57.812 56.883 0.929 RESID 31 (W): CB 28.507 28.507 30.152 -1.645 RESID 31 (W): H 7.348 7.348 8.259 -0.911 RESID 32 (R): N 120.786 120.786 120.942 -0.156 RESID 32 (R): HA 4.161 4.161 3.926 0.235 RESID 32 (R): CA 56.262 56.262 58.988 -2.726 RESID 32 (R): CB 30.548 30.548 30.008 0.540 RESID 32 (R): H 7.318 7.318 8.642 -1.324 RESID 33 (S): N 115.787 115.787 115.985 -0.198 RESID 33 (S): HA 4.329 4.329 4.389 -0.060 RESID 33 (S): CA 58.741 58.741 58.399 0.342 RESID 33 (S): CB 63.884 63.884 63.550 0.334 RESID 33 (S): H 7.836 7.836 7.979 -0.143 RESID 34 (E): N 122.289 122.289 117.699 4.590 RESID 34 (E): HA 4.196 4.196 3.842 0.354 RESID 34 (E): CA 57.565 57.565 56.561 1.004 RESID 34 (E): H 8.485 8.485 8.082 0.403 RESID 35 (E): N 120.374 120.374 121.842 -1.468 RESID 35 (E): HA 4.203 4.203 4.265 -0.062 RESID 35 (E): CA 56.918 56.918 58.035 -1.117 RESID 35 (E): CB 29.995 29.995 30.534 -0.539 RESID 35 (E): H 8.222 8.222 8.078 0.144 RESID 36 (A): N 123.937 123.937 122.409 1.528 RESID 36 (A): HA 4.248 4.248 4.485 -0.237 RESID 36 (A): CA 52.780 52.780 52.232 0.548 RESID 36 (A): CB 19.142 19.142 20.303 -1.161 RESID 36 (A): H 8.069 8.069 8.047 0.022 RESID 37 (Q): N 118.851 118.851 122.727 -3.876 RESID 37 (Q): HA 4.259 4.259 4.909 -0.650 RESID 37 (Q): CA 56.109 56.109 54.950 1.159 RESID 37 (Q): CB 29.450 29.450 32.010 -2.559 RESID 37 (Q): H 8.163 8.163 8.421 -0.258 RESID 38 (D): N 120.904 120.904 129.484 -8.580 RESID 38 (D): HA 4.579 4.579 5.151 -0.572 RESID 38 (D): CA 54.538 54.538 51.948 2.590 RESID 38 (D): CB 41.201 41.201 42.777 -1.576 RESID 38 (D): H 8.255 8.255 9.513 -1.258 RESID 39 (M): N 120.807 120.807 125.916 -5.109 RESID 39 (M): HA 4.483 4.483 5.380 -0.897 RESID 39 (M): CA 55.373 55.373 54.792 0.581 RESID 39 (M): CB 33.009 33.009 33.668 -0.659 RESID 39 (M): H 8.198 8.198 8.780 -0.582 RESID 40 (G): N 115.885 115.885 116.970 -1.085 RESID 40 (G): CA 46.290 46.290 43.824 2.466 RESID 40 (G): H 8.034 8.034 9.345 -1.311 N HA C CA CB H RESID 23 (T): -0.625 -0.233 ----- 0.988 1.339 -0.028 RESID 24 (Q): ----- 0.211 ----- -0.043 0.712 ----- RESID 25 (D): -4.474 -0.076 ----- -0.338 -0.251 -0.671 RESID 26 (D): -0.496 -1.067 ----- 4.043 -3.593 -0.227 RESID 27 (F): -3.518 -0.591 ----- 2.226 -1.938 -1.068 RESID 28 (L): -11.036 -0.789 ----- 0.635 -0.357 -0.980 RESID 29 (K): -10.815 -1.411 ----- 0.231 -3.221 -1.599 RESID 30 (W): -7.465 -0.975 ----- 3.670 -3.455 -1.451 RESID 31 (W): -6.406 0.073 ----- 0.929 -1.645 -0.911 RESID 32 (R): -0.156 0.235 ----- -2.726 0.540 -1.324 RESID 33 (S): -0.198 -0.060 ----- 0.342 0.334 -0.143 RESID 34 (E): 4.590 0.354 ----- 1.004 ----- 0.403 RESID 35 (E): -1.468 -0.062 ----- -1.117 -0.539 0.144 RESID 36 (A): 1.528 -0.237 ----- 0.548 -1.161 0.022 RESID 37 (Q): -3.876 -0.650 ----- 1.159 -2.559 -0.258 RESID 38 (D): -8.580 -0.572 ----- 2.590 -1.576 -1.258 RESID 39 (M): -5.109 -0.897 ----- 0.581 -0.659 -0.582 RESID 40 (G): -1.085 ----- ----- 2.466 ----- -1.311 DATA CS_STAT_INFO N RMS: 5.539 ppm Count: 18 Average Difference: 2.927 +/- 4.839 ppm DATA CS_STAT_INFO HA RMS: 0.606 ppm Count: 20 Average Difference: 0.388 +/- 0.478 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.904 ppm Count: 19 Average Difference: -1.045 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 1.829 ppm Count: 17 Average Difference: 1.124 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.900 ppm Count: 17 Average Difference: 0.661 +/- 0.629 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 115.855 6.558 RESID 22 (D): HA 4.671 4.671 4.822 -0.151 RESID 22 (D): CA 54.582 54.582 52.290 2.292 RESID 22 (D): CB 41.139 41.139 42.003 -0.864 RESID 23 (T): N 113.872 113.872 114.158 -0.286 RESID 23 (T): HA 4.286 4.286 4.490 -0.204 RESID 23 (T): CA 62.030 62.030 60.883 1.147 RESID 23 (T): CB 69.681 69.681 67.751 1.930 RESID 23 (T): H 8.114 8.114 8.113 0.001 RESID 24 (Q): HA 4.288 4.288 4.126 0.162 RESID 24 (Q): CA 56.384 56.384 56.584 -0.200 RESID 24 (Q): CB 29.270 29.270 28.948 0.322 RESID 25 (D): N 121.295 121.295 125.836 -4.541 RESID 25 (D): HA 4.549 4.549 4.462 0.087 RESID 25 (D): CA 55.011 55.011 55.411 -0.400 RESID 25 (D): CB 41.398 41.398 41.039 0.359 RESID 25 (D): H 8.269 8.269 8.790 -0.521 RESID 26 (D): N 120.922 120.922 123.794 -2.872 RESID 26 (D): HA 4.440 4.440 5.489 -1.049 RESID 26 (D): CA 55.370 55.370 51.437 3.933 RESID 26 (D): CB 40.992 40.992 43.634 -2.642 RESID 26 (D): H 8.236 8.236 8.259 -0.023 RESID 27 (F): N 119.725 119.725 124.918 -5.193 RESID 27 (F): HA 4.405 4.405 5.157 -0.752 RESID 27 (F): CA 59.219 59.219 56.849 2.370 RESID 27 (F): CB 39.128 39.128 41.353 -2.225 RESID 27 (F): H 8.092 8.092 9.317 -1.225 RESID 28 (L): N 120.070 120.070 130.749 -10.679 RESID 28 (L): HA 4.167 4.167 5.287 -1.120 RESID 28 (L): CA 55.846 55.846 54.935 0.911 RESID 28 (L): CB 42.095 42.095 42.690 -0.595 RESID 28 (L): H 7.896 7.896 9.170 -1.274 RESID 29 (K): N 119.870 119.870 130.559 -10.689 RESID 29 (K): HA 3.570 3.570 5.056 -1.486 RESID 29 (K): CA 55.792 55.792 55.337 0.455 RESID 29 (K): CB 31.560 31.560 35.006 -3.446 RESID 29 (K): H 7.823 7.823 9.203 -1.380 RESID 30 (W): N 120.769 120.769 127.972 -7.203 RESID 30 (W): HA 4.329 4.329 5.408 -1.079 RESID 30 (W): CA 58.198 58.198 54.511 3.687 RESID 30 (W): CB 28.787 28.787 32.476 -3.689 RESID 30 (W): H 7.403 7.403 8.755 -1.352 RESID 31 (W): N 120.764 120.764 125.019 -4.255 RESID 31 (W): HA 4.226 4.226 4.376 -0.150 RESID 31 (W): CA 57.812 57.812 56.850 0.962 RESID 31 (W): CB 28.507 28.507 30.545 -2.038 RESID 31 (W): H 7.348 7.348 8.532 -1.184 RESID 32 (R): N 120.786 120.786 119.812 0.974 RESID 32 (R): HA 4.161 4.161 4.017 0.144 RESID 32 (R): CA 56.262 56.262 59.049 -2.787 RESID 32 (R): CB 30.548 30.548 30.013 0.535 RESID 32 (R): H 7.318 7.318 8.696 -1.378 RESID 33 (S): N 115.787 115.787 115.621 0.166 RESID 33 (S): HA 4.329 4.329 4.417 -0.088 RESID 33 (S): CA 58.741 58.741 58.305 0.436 RESID 33 (S): CB 63.884 63.884 63.820 0.064 RESID 33 (S): H 7.836 7.836 7.716 0.120 RESID 34 (E): N 122.289 122.289 118.024 4.265 RESID 34 (E): HA 4.196 4.196 3.875 0.321 RESID 34 (E): CA 57.565 57.565 56.546 1.019 RESID 34 (E): H 8.485 8.485 7.724 0.761 RESID 35 (E): N 120.374 120.374 121.665 -1.291 RESID 35 (E): HA 4.203 4.203 4.152 0.051 RESID 35 (E): CA 56.918 56.918 58.457 -1.539 RESID 35 (E): CB 29.995 29.995 30.194 -0.199 RESID 35 (E): H 8.222 8.222 8.213 0.009 RESID 36 (A): N 123.937 123.937 123.041 0.896 RESID 36 (A): HA 4.248 4.248 4.384 -0.136 RESID 36 (A): CA 52.780 52.780 52.423 0.357 RESID 36 (A): CB 19.142 19.142 19.587 -0.445 RESID 36 (A): H 8.069 8.069 7.544 0.525 RESID 37 (Q): N 118.851 118.851 125.006 -6.155 RESID 37 (Q): HA 4.259 4.259 4.698 -0.439 RESID 37 (Q): CA 56.109 56.109 54.681 1.428 RESID 37 (Q): CB 29.450 29.450 31.792 -2.342 RESID 37 (Q): H 8.163 8.163 8.449 -0.286 RESID 38 (D): N 120.904 120.904 130.031 -9.127 RESID 38 (D): HA 4.579 4.579 5.091 -0.512 RESID 38 (D): CA 54.538 54.538 51.941 2.597 RESID 38 (D): CB 41.201 41.201 43.102 -1.901 RESID 38 (D): H 8.255 8.255 9.355 -1.100 RESID 39 (M): N 120.807 120.807 125.411 -4.604 RESID 39 (M): HA 4.483 4.483 5.115 -0.632 RESID 39 (M): CA 55.373 55.373 54.649 0.724 RESID 39 (M): CB 33.009 33.009 33.368 -0.359 RESID 39 (M): H 8.198 8.198 8.744 -0.546 RESID 40 (G): N 115.885 115.885 117.858 -1.973 RESID 40 (G): CA 46.290 46.290 43.093 3.196 RESID 40 (G): H 8.034 8.034 9.449 -1.415 N HA C CA CB H RESID 23 (T): -0.286 -0.204 ----- 1.147 1.930 0.001 RESID 24 (Q): ----- 0.162 ----- -0.200 0.322 ----- RESID 25 (D): -4.541 0.087 ----- -0.400 0.359 -0.521 RESID 26 (D): -2.872 -1.049 ----- 3.933 -2.642 -0.023 RESID 27 (F): -5.193 -0.752 ----- 2.370 -2.225 -1.225 RESID 28 (L): -10.679 -1.120 ----- 0.911 -0.595 -1.274 RESID 29 (K): -10.689 -1.486 ----- 0.455 -3.446 -1.380 RESID 30 (W): -7.203 -1.079 ----- 3.687 -3.689 -1.352 RESID 31 (W): -4.255 -0.150 ----- 0.962 -2.038 -1.184 RESID 32 (R): 0.974 0.144 ----- -2.787 0.535 -1.378 RESID 33 (S): 0.166 -0.088 ----- 0.436 0.064 0.120 RESID 34 (E): 4.265 0.321 ----- 1.019 ----- 0.761 RESID 35 (E): -1.291 0.051 ----- -1.539 -0.199 0.009 RESID 36 (A): 0.896 -0.136 ----- 0.357 -0.445 0.525 RESID 37 (Q): -6.155 -0.439 ----- 1.428 -2.342 -0.286 RESID 38 (D): -9.127 -0.512 ----- 2.597 -1.901 -1.100 RESID 39 (M): -4.604 -0.632 ----- 0.724 -0.359 -0.546 RESID 40 (G): -1.973 ----- ----- 3.196 ----- -1.415 DATA CS_STAT_INFO N RMS: 5.603 ppm Count: 18 Average Difference: 3.112 +/- 4.795 ppm DATA CS_STAT_INFO HA RMS: 0.622 ppm Count: 20 Average Difference: 0.392 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.979 ppm Count: 19 Average Difference: -1.084 +/- 1.702 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 17 Average Difference: 1.031 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.936 ppm Count: 17 Average Difference: 0.604 +/- 0.737 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 116.757 5.656 RESID 22 (D): HA 4.671 4.671 4.805 -0.134 RESID 22 (D): CA 54.582 54.582 52.099 2.483 RESID 22 (D): CB 41.139 41.139 41.750 -0.611 RESID 23 (T): N 113.872 113.872 114.461 -0.589 RESID 23 (T): HA 4.286 4.286 4.457 -0.171 RESID 23 (T): CA 62.030 62.030 61.142 0.888 RESID 23 (T): CB 69.681 69.681 67.703 1.978 RESID 23 (T): H 8.114 8.114 8.172 -0.058 RESID 24 (Q): HA 4.288 4.288 4.111 0.177 RESID 24 (Q): CA 56.384 56.384 56.657 -0.273 RESID 24 (Q): CB 29.270 29.270 28.763 0.507 RESID 25 (D): N 121.295 121.295 125.450 -4.155 RESID 25 (D): HA 4.549 4.549 4.579 -0.030 RESID 25 (D): CA 55.011 55.011 55.330 -0.319 RESID 25 (D): CB 41.398 41.398 41.076 0.322 RESID 25 (D): H 8.269 8.269 8.367 -0.098 RESID 26 (D): N 120.922 120.922 123.548 -2.626 RESID 26 (D): HA 4.440 4.440 5.364 -0.924 RESID 26 (D): CA 55.370 55.370 51.045 4.325 RESID 26 (D): CB 40.992 40.992 43.749 -2.757 RESID 26 (D): H 8.236 8.236 8.383 -0.147 RESID 27 (F): N 119.725 119.725 124.927 -5.202 RESID 27 (F): HA 4.405 4.405 5.011 -0.606 RESID 27 (F): CA 59.219 59.219 57.000 2.219 RESID 27 (F): CB 39.128 39.128 41.019 -1.891 RESID 27 (F): H 8.092 8.092 9.309 -1.217 RESID 28 (L): N 120.070 120.070 131.201 -11.131 RESID 28 (L): HA 4.167 4.167 5.125 -0.958 RESID 28 (L): CA 55.846 55.846 54.523 1.323 RESID 28 (L): CB 42.095 42.095 42.650 -0.555 RESID 28 (L): H 7.896 7.896 9.134 -1.238 RESID 29 (K): N 119.870 119.870 130.684 -10.814 RESID 29 (K): HA 3.570 3.570 4.897 -1.327 RESID 29 (K): CA 55.792 55.792 55.516 0.276 RESID 29 (K): CB 31.560 31.560 34.624 -3.064 RESID 29 (K): H 7.823 7.823 9.413 -1.590 RESID 30 (W): N 120.769 120.769 128.186 -7.417 RESID 30 (W): HA 4.329 4.329 5.371 -1.042 RESID 30 (W): CA 58.198 58.198 54.578 3.620 RESID 30 (W): CB 28.787 28.787 32.738 -3.951 RESID 30 (W): H 7.403 7.403 8.795 -1.392 RESID 31 (W): N 120.764 120.764 124.090 -3.326 RESID 31 (W): HA 4.226 4.226 4.434 -0.208 RESID 31 (W): CA 57.812 57.812 56.711 1.101 RESID 31 (W): CB 28.507 28.507 30.793 -2.286 RESID 31 (W): H 7.348 7.348 8.527 -1.179 RESID 32 (R): N 120.786 120.786 121.035 -0.249 RESID 32 (R): HA 4.161 4.161 3.938 0.223 RESID 32 (R): CA 56.262 56.262 59.235 -2.973 RESID 32 (R): CB 30.548 30.548 30.044 0.503 RESID 32 (R): H 7.318 7.318 8.823 -1.505 RESID 33 (S): N 115.787 115.787 115.571 0.216 RESID 33 (S): HA 4.329 4.329 4.362 -0.033 RESID 33 (S): CA 58.741 58.741 59.006 -0.265 RESID 33 (S): CB 63.884 63.884 63.389 0.495 RESID 33 (S): H 7.836 7.836 8.321 -0.485 RESID 34 (E): N 122.289 122.289 118.877 3.412 RESID 34 (E): HA 4.196 4.196 3.913 0.283 RESID 34 (E): CA 57.565 57.565 56.571 0.994 RESID 34 (E): H 8.485 8.485 7.972 0.513 RESID 35 (E): N 120.374 120.374 122.034 -1.660 RESID 35 (E): HA 4.203 4.203 4.176 0.027 RESID 35 (E): CA 56.918 56.918 58.381 -1.463 RESID 35 (E): CB 29.995 29.995 30.270 -0.275 RESID 35 (E): H 8.222 8.222 8.250 -0.028 RESID 36 (A): N 123.937 123.937 122.266 1.671 RESID 36 (A): HA 4.248 4.248 4.454 -0.206 RESID 36 (A): CA 52.780 52.780 52.097 0.683 RESID 36 (A): CB 19.142 19.142 20.235 -1.093 RESID 36 (A): H 8.069 8.069 7.827 0.242 RESID 37 (Q): N 118.851 118.851 124.047 -5.196 RESID 37 (Q): HA 4.259 4.259 4.638 -0.379 RESID 37 (Q): CA 56.109 56.109 54.566 1.543 RESID 37 (Q): CB 29.450 29.450 31.513 -2.063 RESID 37 (Q): H 8.163 8.163 8.455 -0.292 RESID 38 (D): N 120.904 120.904 128.687 -7.783 RESID 38 (D): HA 4.579 4.579 5.147 -0.568 RESID 38 (D): CA 54.538 54.538 51.995 2.543 RESID 38 (D): CB 41.201 41.201 43.532 -2.331 RESID 38 (D): H 8.255 8.255 9.371 -1.116 RESID 39 (M): N 120.807 120.807 124.965 -4.158 RESID 39 (M): HA 4.483 4.483 5.280 -0.797 RESID 39 (M): CA 55.373 55.373 54.377 0.996 RESID 39 (M): CB 33.009 33.009 33.932 -0.923 RESID 39 (M): H 8.198 8.198 8.727 -0.529 RESID 40 (G): N 115.885 115.885 118.143 -2.258 RESID 40 (G): CA 46.290 46.290 43.943 2.347 RESID 40 (G): H 8.034 8.034 9.436 -1.402 N HA C CA CB H RESID 23 (T): -0.589 -0.171 ----- 0.888 1.978 -0.058 RESID 24 (Q): ----- 0.177 ----- -0.273 0.507 ----- RESID 25 (D): -4.155 -0.030 ----- -0.319 0.322 -0.098 RESID 26 (D): -2.626 -0.924 ----- 4.325 -2.757 -0.147 RESID 27 (F): -5.202 -0.606 ----- 2.219 -1.891 -1.217 RESID 28 (L): -11.131 -0.958 ----- 1.323 -0.555 -1.238 RESID 29 (K): -10.814 -1.327 ----- 0.276 -3.064 -1.590 RESID 30 (W): -7.417 -1.042 ----- 3.620 -3.951 -1.392 RESID 31 (W): -3.326 -0.208 ----- 1.101 -2.286 -1.179 RESID 32 (R): -0.249 0.223 ----- -2.973 0.503 -1.505 RESID 33 (S): 0.216 -0.033 ----- -0.265 0.495 -0.485 RESID 34 (E): 3.412 0.283 ----- 0.994 ----- 0.513 RESID 35 (E): -1.660 0.027 ----- -1.463 -0.275 -0.028 RESID 36 (A): 1.671 -0.206 ----- 0.683 -1.093 0.242 RESID 37 (Q): -5.196 -0.379 ----- 1.543 -2.063 -0.292 RESID 38 (D): -7.783 -0.568 ----- 2.543 -2.331 -1.116 RESID 39 (M): -4.158 -0.797 ----- 0.996 -0.923 -0.529 RESID 40 (G): -2.258 ----- ----- 2.347 ----- -1.402 DATA CS_STAT_INFO N RMS: 5.363 ppm Count: 18 Average Difference: 3.089 +/- 4.511 ppm DATA CS_STAT_INFO HA RMS: 0.575 ppm Count: 20 Average Difference: 0.367 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.984 ppm Count: 19 Average Difference: -1.055 +/- 1.726 ppm DATA CS_STAT_INFO CB RMS: 1.858 ppm Count: 17 Average Difference: 1.059 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.949 ppm Count: 17 Average Difference: 0.678 +/- 0.685 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 115.103 7.310 RESID 22 (D): HA 4.671 4.671 4.871 -0.200 RESID 22 (D): CA 54.582 54.582 52.044 2.538 RESID 22 (D): CB 41.139 41.139 43.651 -2.512 RESID 23 (T): N 113.872 113.872 113.879 -0.007 RESID 23 (T): HA 4.286 4.286 4.505 -0.219 RESID 23 (T): CA 62.030 62.030 60.406 1.624 RESID 23 (T): CB 69.681 69.681 68.733 0.948 RESID 23 (T): H 8.114 8.114 8.120 -0.006 RESID 24 (Q): HA 4.288 4.288 3.975 0.313 RESID 24 (Q): CA 56.384 56.384 56.220 0.164 RESID 24 (Q): CB 29.270 29.270 28.175 1.095 RESID 25 (D): N 121.295 121.295 125.686 -4.391 RESID 25 (D): HA 4.549 4.549 4.660 -0.111 RESID 25 (D): CA 55.011 55.011 55.264 -0.253 RESID 25 (D): CB 41.398 41.398 41.425 -0.027 RESID 25 (D): H 8.269 8.269 9.262 -0.993 RESID 26 (D): N 120.922 120.922 123.010 -2.088 RESID 26 (D): HA 4.440 4.440 5.588 -1.148 RESID 26 (D): CA 55.370 55.370 51.091 4.279 RESID 26 (D): CB 40.992 40.992 44.063 -3.071 RESID 26 (D): H 8.236 8.236 8.348 -0.112 RESID 27 (F): N 119.725 119.725 123.419 -3.694 RESID 27 (F): HA 4.405 4.405 5.046 -0.641 RESID 27 (F): CA 59.219 59.219 56.894 2.325 RESID 27 (F): CB 39.128 39.128 41.242 -2.114 RESID 27 (F): H 8.092 8.092 9.253 -1.161 RESID 28 (L): N 120.070 120.070 130.761 -10.691 RESID 28 (L): HA 4.167 4.167 5.277 -1.110 RESID 28 (L): CA 55.846 55.846 54.276 1.570 RESID 28 (L): CB 42.095 42.095 42.911 -0.816 RESID 28 (L): H 7.896 7.896 8.883 -0.987 RESID 29 (K): N 119.870 119.870 130.351 -10.481 RESID 29 (K): HA 3.570 3.570 4.931 -1.361 RESID 29 (K): CA 55.792 55.792 55.659 0.133 RESID 29 (K): CB 31.560 31.560 34.940 -3.380 RESID 29 (K): H 7.823 7.823 9.204 -1.381 RESID 30 (W): N 120.769 120.769 127.387 -6.618 RESID 30 (W): HA 4.329 4.329 5.535 -1.206 RESID 30 (W): CA 58.198 58.198 54.703 3.495 RESID 30 (W): CB 28.787 28.787 32.735 -3.948 RESID 30 (W): H 7.403 7.403 8.692 -1.289 RESID 31 (W): N 120.764 120.764 124.525 -3.761 RESID 31 (W): HA 4.226 4.226 4.459 -0.233 RESID 31 (W): CA 57.812 57.812 56.710 1.102 RESID 31 (W): CB 28.507 28.507 30.677 -2.170 RESID 31 (W): H 7.348 7.348 8.501 -1.153 RESID 32 (R): N 120.786 120.786 119.934 0.852 RESID 32 (R): HA 4.161 4.161 4.004 0.157 RESID 32 (R): CA 56.262 56.262 59.053 -2.791 RESID 32 (R): CB 30.548 30.548 30.137 0.411 RESID 32 (R): H 7.318 7.318 8.797 -1.479 RESID 33 (S): N 115.787 115.787 116.937 -1.150 RESID 33 (S): HA 4.329 4.329 4.282 0.047 RESID 33 (S): CA 58.741 58.741 59.771 -1.030 RESID 33 (S): CB 63.884 63.884 63.145 0.739 RESID 33 (S): H 7.836 7.836 8.129 -0.293 RESID 34 (E): N 122.289 122.289 117.246 5.043 RESID 34 (E): HA 4.196 4.196 3.925 0.271 RESID 34 (E): CA 57.565 57.565 56.664 0.901 RESID 34 (E): H 8.485 8.485 7.889 0.596 RESID 35 (E): N 120.374 120.374 120.904 -0.530 RESID 35 (E): HA 4.203 4.203 4.391 -0.188 RESID 35 (E): CA 56.918 56.918 57.199 -0.281 RESID 35 (E): CB 29.995 29.995 31.107 -1.112 RESID 35 (E): H 8.222 8.222 7.805 0.417 RESID 36 (A): N 123.937 123.937 124.166 -0.229 RESID 36 (A): HA 4.248 4.248 4.369 -0.121 RESID 36 (A): CA 52.780 52.780 52.713 0.067 RESID 36 (A): CB 19.142 19.142 19.420 -0.278 RESID 36 (A): H 8.069 8.069 7.599 0.470 RESID 37 (Q): N 118.851 118.851 125.312 -6.461 RESID 37 (Q): HA 4.259 4.259 4.923 -0.664 RESID 37 (Q): CA 56.109 56.109 54.434 1.675 RESID 37 (Q): CB 29.450 29.450 32.428 -2.978 RESID 37 (Q): H 8.163 8.163 8.409 -0.246 RESID 38 (D): N 120.904 120.904 128.497 -7.593 RESID 38 (D): HA 4.579 4.579 5.133 -0.554 RESID 38 (D): CA 54.538 54.538 52.105 2.433 RESID 38 (D): CB 41.201 41.201 43.658 -2.457 RESID 38 (D): H 8.255 8.255 9.367 -1.112 RESID 39 (M): N 120.807 120.807 124.238 -3.431 RESID 39 (M): HA 4.483 4.483 5.306 -0.823 RESID 39 (M): CA 55.373 55.373 54.453 0.920 RESID 39 (M): CB 33.009 33.009 34.190 -1.181 RESID 39 (M): H 8.198 8.198 8.660 -0.462 RESID 40 (G): N 115.885 115.885 117.739 -1.854 RESID 40 (G): CA 46.290 46.290 43.837 2.453 RESID 40 (G): H 8.034 8.034 9.364 -1.330 N HA C CA CB H RESID 23 (T): -0.007 -0.219 ----- 1.624 0.948 -0.006 RESID 24 (Q): ----- 0.313 ----- 0.164 1.095 ----- RESID 25 (D): -4.391 -0.111 ----- -0.253 -0.027 -0.993 RESID 26 (D): -2.088 -1.148 ----- 4.279 -3.071 -0.112 RESID 27 (F): -3.694 -0.641 ----- 2.325 -2.114 -1.161 RESID 28 (L): -10.691 -1.110 ----- 1.570 -0.816 -0.987 RESID 29 (K): -10.481 -1.361 ----- 0.133 -3.380 -1.381 RESID 30 (W): -6.618 -1.206 ----- 3.495 -3.948 -1.289 RESID 31 (W): -3.761 -0.233 ----- 1.102 -2.170 -1.153 RESID 32 (R): 0.852 0.157 ----- -2.791 0.411 -1.479 RESID 33 (S): -1.150 0.047 ----- -1.030 0.739 -0.293 RESID 34 (E): 5.043 0.271 ----- 0.901 ----- 0.596 RESID 35 (E): -0.530 -0.188 ----- -0.281 -1.112 0.417 RESID 36 (A): -0.229 -0.121 ----- 0.067 -0.278 0.470 RESID 37 (Q): -6.461 -0.664 ----- 1.675 -2.978 -0.246 RESID 38 (D): -7.593 -0.554 ----- 2.433 -2.457 -1.112 RESID 39 (M): -3.431 -0.823 ----- 0.920 -1.181 -0.462 RESID 40 (G): -1.854 ----- ----- 2.453 ----- -1.330 DATA CS_STAT_INFO N RMS: 5.350 ppm Count: 18 Average Difference: 2.765 +/- 4.713 ppm DATA CS_STAT_INFO HA RMS: 0.652 ppm Count: 20 Average Difference: 0.435 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 19 Average Difference: -1.122 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 2.072 ppm Count: 17 Average Difference: 1.344 +/- 1.626 ppm DATA CS_STAT_INFO HN RMS: 0.924 ppm Count: 17 Average Difference: 0.619 +/- 0.707 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 118.277 4.136 RESID 22 (D): HA 4.671 4.671 4.954 -0.283 RESID 22 (D): CA 54.582 54.582 51.752 2.830 RESID 22 (D): CB 41.139 41.139 42.803 -1.664 RESID 23 (T): N 113.872 113.872 115.191 -1.319 RESID 23 (T): HA 4.286 4.286 4.520 -0.234 RESID 23 (T): CA 62.030 62.030 61.402 0.628 RESID 23 (T): CB 69.681 69.681 67.868 1.813 RESID 23 (T): H 8.114 8.114 8.114 0.000 RESID 24 (Q): HA 4.288 4.288 4.141 0.147 RESID 24 (Q): CA 56.384 56.384 56.461 -0.077 RESID 24 (Q): CB 29.270 29.270 28.867 0.403 RESID 25 (D): N 121.295 121.295 125.078 -3.783 RESID 25 (D): HA 4.549 4.549 4.622 -0.073 RESID 25 (D): CA 55.011 55.011 55.217 -0.206 RESID 25 (D): CB 41.398 41.398 41.188 0.210 RESID 25 (D): H 8.269 8.269 8.694 -0.425 RESID 26 (D): N 120.922 120.922 122.683 -1.761 RESID 26 (D): HA 4.440 4.440 5.575 -1.135 RESID 26 (D): CA 55.370 55.370 51.177 4.193 RESID 26 (D): CB 40.992 40.992 43.828 -2.836 RESID 26 (D): H 8.236 8.236 8.355 -0.119 RESID 27 (F): N 119.725 119.725 124.195 -4.470 RESID 27 (F): HA 4.405 4.405 5.030 -0.625 RESID 27 (F): CA 59.219 59.219 56.883 2.336 RESID 27 (F): CB 39.128 39.128 41.138 -2.010 RESID 27 (F): H 8.092 8.092 9.282 -1.190 RESID 28 (L): N 120.070 120.070 131.109 -11.039 RESID 28 (L): HA 4.167 4.167 5.038 -0.871 RESID 28 (L): CA 55.846 55.846 54.524 1.322 RESID 28 (L): CB 42.095 42.095 42.700 -0.605 RESID 28 (L): H 7.896 7.896 8.967 -1.071 RESID 29 (K): N 119.870 119.870 130.447 -10.577 RESID 29 (K): HA 3.570 3.570 4.908 -1.338 RESID 29 (K): CA 55.792 55.792 55.456 0.336 RESID 29 (K): CB 31.560 31.560 34.525 -2.965 RESID 29 (K): H 7.823 7.823 9.256 -1.433 RESID 30 (W): N 120.769 120.769 128.563 -7.794 RESID 30 (W): HA 4.329 4.329 5.585 -1.256 RESID 30 (W): CA 58.198 58.198 54.376 3.822 RESID 30 (W): CB 28.787 28.787 32.722 -3.935 RESID 30 (W): H 7.403 7.403 8.799 -1.396 RESID 31 (W): N 120.764 120.764 125.539 -4.775 RESID 31 (W): HA 4.226 4.226 4.102 0.124 RESID 31 (W): CA 57.812 57.812 56.887 0.925 RESID 31 (W): CB 28.507 28.507 30.078 -1.571 RESID 31 (W): H 7.348 7.348 8.550 -1.202 RESID 32 (R): N 120.786 120.786 122.277 -1.491 RESID 32 (R): HA 4.161 4.161 4.177 -0.016 RESID 32 (R): CA 56.262 56.262 57.276 -1.014 RESID 32 (R): CB 30.548 30.548 30.099 0.449 RESID 32 (R): H 7.318 7.318 8.600 -1.282 RESID 33 (S): N 115.787 115.787 115.824 -0.037 RESID 33 (S): HA 4.329 4.329 4.454 -0.125 RESID 33 (S): CA 58.741 58.741 58.175 0.567 RESID 33 (S): CB 63.884 63.884 63.198 0.686 RESID 33 (S): H 7.836 7.836 7.651 0.185 RESID 34 (E): N 122.289 122.289 118.702 3.587 RESID 34 (E): HA 4.196 4.196 4.028 0.168 RESID 34 (E): CA 57.565 57.565 55.985 1.580 RESID 34 (E): H 8.485 8.485 7.765 0.720 RESID 35 (E): N 120.374 120.374 118.303 2.071 RESID 35 (E): HA 4.203 4.203 3.804 0.399 RESID 35 (E): CA 56.918 56.918 57.397 -0.479 RESID 35 (E): CB 29.995 29.995 29.113 0.882 RESID 35 (E): H 8.222 8.222 8.064 0.158 RESID 36 (A): N 123.937 123.937 123.162 0.775 RESID 36 (A): HA 4.248 4.248 4.391 -0.143 RESID 36 (A): CA 52.780 52.780 52.184 0.596 RESID 36 (A): CB 19.142 19.142 19.628 -0.486 RESID 36 (A): H 8.069 8.069 8.305 -0.236 RESID 37 (Q): N 118.851 118.851 127.013 -8.162 RESID 37 (Q): HA 4.259 4.259 4.641 -0.382 RESID 37 (Q): CA 56.109 56.109 54.134 1.975 RESID 37 (Q): CB 29.450 29.450 31.135 -1.685 RESID 37 (Q): H 8.163 8.163 8.575 -0.412 RESID 38 (D): N 120.904 120.904 128.788 -7.884 RESID 38 (D): HA 4.579 4.579 5.061 -0.482 RESID 38 (D): CA 54.538 54.538 52.151 2.387 RESID 38 (D): CB 41.201 41.201 43.245 -2.044 RESID 38 (D): H 8.255 8.255 9.181 -0.926 RESID 39 (M): N 120.807 120.807 125.151 -4.344 RESID 39 (M): HA 4.483 4.483 5.156 -0.673 RESID 39 (M): CA 55.373 55.373 54.683 0.690 RESID 39 (M): CB 33.009 33.009 33.672 -0.663 RESID 39 (M): H 8.198 8.198 8.684 -0.486 RESID 40 (G): N 115.885 115.885 118.147 -2.262 RESID 40 (G): CA 46.290 46.290 42.864 3.426 RESID 40 (G): H 8.034 8.034 9.430 -1.396 N HA C CA CB H RESID 23 (T): -1.319 -0.234 ----- 0.628 1.813 0.000 RESID 24 (Q): ----- 0.147 ----- -0.077 0.403 ----- RESID 25 (D): -3.783 -0.073 ----- -0.206 0.210 -0.425 RESID 26 (D): -1.761 -1.135 ----- 4.193 -2.836 -0.119 RESID 27 (F): -4.470 -0.625 ----- 2.336 -2.010 -1.190 RESID 28 (L): -11.039 -0.871 ----- 1.322 -0.605 -1.071 RESID 29 (K): -10.577 -1.338 ----- 0.336 -2.965 -1.433 RESID 30 (W): -7.794 -1.256 ----- 3.822 -3.935 -1.396 RESID 31 (W): -4.775 0.124 ----- 0.925 -1.571 -1.202 RESID 32 (R): -1.491 -0.016 ----- -1.014 0.449 -1.282 RESID 33 (S): -0.037 -0.125 ----- 0.567 0.686 0.185 RESID 34 (E): 3.587 0.168 ----- 1.580 ----- 0.720 RESID 35 (E): 2.071 0.399 ----- -0.479 0.882 0.158 RESID 36 (A): 0.775 -0.143 ----- 0.596 -0.486 -0.236 RESID 37 (Q): -8.162 -0.382 ----- 1.975 -1.685 -0.412 RESID 38 (D): -7.884 -0.482 ----- 2.387 -2.044 -0.926 RESID 39 (M): -4.344 -0.673 ----- 0.690 -0.663 -0.486 RESID 40 (G): -2.262 ----- ----- 3.426 ----- -1.396 DATA CS_STAT_INFO N RMS: 5.509 ppm Count: 18 Average Difference: 3.285 +/- 4.551 ppm DATA CS_STAT_INFO HA RMS: 0.607 ppm Count: 20 Average Difference: 0.381 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.987 ppm Count: 19 Average Difference: -1.360 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 1.792 ppm Count: 17 Average Difference: 0.943 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.898 ppm Count: 17 Average Difference: 0.618 +/- 0.671 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 115.537 6.876 RESID 22 (D): HA 4.671 4.671 4.820 -0.149 RESID 22 (D): CA 54.582 54.582 52.198 2.384 RESID 22 (D): CB 41.139 41.139 42.020 -0.881 RESID 23 (T): N 113.872 113.872 114.086 -0.214 RESID 23 (T): HA 4.286 4.286 4.481 -0.195 RESID 23 (T): CA 62.030 62.030 60.923 1.107 RESID 23 (T): CB 69.681 69.681 67.623 2.058 RESID 23 (T): H 8.114 8.114 8.171 -0.057 RESID 24 (Q): HA 4.288 4.288 3.999 0.289 RESID 24 (Q): CA 56.384 56.384 56.623 -0.239 RESID 24 (Q): CB 29.270 29.270 28.660 0.610 RESID 25 (D): N 121.295 121.295 125.736 -4.441 RESID 25 (D): HA 4.549 4.549 4.542 0.007 RESID 25 (D): CA 55.011 55.011 55.487 -0.476 RESID 25 (D): CB 41.398 41.398 41.394 0.004 RESID 25 (D): H 8.269 8.269 8.733 -0.464 RESID 26 (D): N 120.922 120.922 122.580 -1.658 RESID 26 (D): HA 4.440 4.440 5.483 -1.043 RESID 26 (D): CA 55.370 55.370 51.164 4.206 RESID 26 (D): CB 40.992 40.992 44.196 -3.204 RESID 26 (D): H 8.236 8.236 8.473 -0.237 RESID 27 (F): N 119.725 119.725 124.121 -4.396 RESID 27 (F): HA 4.405 4.405 5.055 -0.650 RESID 27 (F): CA 59.219 59.219 56.938 2.281 RESID 27 (F): CB 39.128 39.128 41.308 -2.180 RESID 27 (F): H 8.092 8.092 9.292 -1.200 RESID 28 (L): N 120.070 120.070 130.673 -10.603 RESID 28 (L): HA 4.167 4.167 5.028 -0.861 RESID 28 (L): CA 55.846 55.846 55.074 0.772 RESID 28 (L): CB 42.095 42.095 42.663 -0.568 RESID 28 (L): H 7.896 7.896 8.902 -1.006 RESID 29 (K): N 119.870 119.870 130.502 -10.632 RESID 29 (K): HA 3.570 3.570 5.015 -1.445 RESID 29 (K): CA 55.792 55.792 55.148 0.644 RESID 29 (K): CB 31.560 31.560 34.674 -3.114 RESID 29 (K): H 7.823 7.823 9.343 -1.520 RESID 30 (W): N 120.769 120.769 128.786 -8.017 RESID 30 (W): HA 4.329 4.329 5.513 -1.184 RESID 30 (W): CA 58.198 58.198 54.161 4.037 RESID 30 (W): CB 28.787 28.787 31.601 -2.814 RESID 30 (W): H 7.403 7.403 8.861 -1.458 RESID 31 (W): N 120.764 120.764 124.667 -3.903 RESID 31 (W): HA 4.226 4.226 4.303 -0.077 RESID 31 (W): CA 57.812 57.812 56.656 1.156 RESID 31 (W): CB 28.507 28.507 30.650 -2.143 RESID 31 (W): H 7.348 7.348 8.417 -1.069 RESID 32 (R): N 120.786 120.786 121.516 -0.730 RESID 32 (R): HA 4.161 4.161 3.872 0.289 RESID 32 (R): CA 56.262 56.262 59.211 -2.949 RESID 32 (R): CB 30.548 30.548 30.148 0.400 RESID 32 (R): H 7.318 7.318 8.932 -1.614 RESID 33 (S): N 115.787 115.787 116.175 -0.388 RESID 33 (S): HA 4.329 4.329 4.300 0.029 RESID 33 (S): CA 58.741 58.741 59.421 -0.680 RESID 33 (S): CB 63.884 63.884 63.183 0.701 RESID 33 (S): H 7.836 7.836 8.075 -0.239 RESID 34 (E): N 122.289 122.289 117.426 4.863 RESID 34 (E): HA 4.196 4.196 3.904 0.292 RESID 34 (E): CA 57.565 57.565 56.589 0.976 RESID 34 (E): H 8.485 8.485 8.012 0.473 RESID 35 (E): N 120.374 120.374 121.223 -0.849 RESID 35 (E): HA 4.203 4.203 4.328 -0.125 RESID 35 (E): CA 56.918 56.918 57.944 -1.026 RESID 35 (E): CB 29.995 29.995 30.681 -0.686 RESID 35 (E): H 8.222 8.222 7.984 0.238 RESID 36 (A): N 123.937 123.937 123.061 0.876 RESID 36 (A): HA 4.248 4.248 4.512 -0.264 RESID 36 (A): CA 52.780 52.780 52.066 0.714 RESID 36 (A): CB 19.142 19.142 20.335 -1.193 RESID 36 (A): H 8.069 8.069 7.944 0.125 RESID 37 (Q): N 118.851 118.851 123.757 -4.906 RESID 37 (Q): HA 4.259 4.259 4.814 -0.555 RESID 37 (Q): CA 56.109 56.109 54.885 1.224 RESID 37 (Q): CB 29.450 29.450 31.885 -2.435 RESID 37 (Q): H 8.163 8.163 8.481 -0.318 RESID 38 (D): N 120.904 120.904 130.065 -9.161 RESID 38 (D): HA 4.579 4.579 5.100 -0.521 RESID 38 (D): CA 54.538 54.538 51.908 2.630 RESID 38 (D): CB 41.201 41.201 42.392 -1.191 RESID 38 (D): H 8.255 8.255 9.328 -1.073 RESID 39 (M): N 120.807 120.807 126.031 -5.224 RESID 39 (M): HA 4.483 4.483 5.220 -0.737 RESID 39 (M): CA 55.373 55.373 54.807 0.566 RESID 39 (M): CB 33.009 33.009 33.412 -0.403 RESID 39 (M): H 8.198 8.198 8.799 -0.601 RESID 40 (G): N 115.885 115.885 118.278 -2.393 RESID 40 (G): CA 46.290 46.290 42.864 3.426 RESID 40 (G): H 8.034 8.034 9.433 -1.399 N HA C CA CB H RESID 23 (T): -0.214 -0.195 ----- 1.107 2.058 -0.057 RESID 24 (Q): ----- 0.289 ----- -0.239 0.610 ----- RESID 25 (D): -4.441 0.007 ----- -0.476 0.004 -0.464 RESID 26 (D): -1.658 -1.043 ----- 4.206 -3.204 -0.237 RESID 27 (F): -4.396 -0.650 ----- 2.281 -2.180 -1.200 RESID 28 (L): -10.603 -0.861 ----- 0.772 -0.568 -1.006 RESID 29 (K): -10.632 -1.445 ----- 0.644 -3.114 -1.520 RESID 30 (W): -8.017 -1.184 ----- 4.037 -2.814 -1.458 RESID 31 (W): -3.903 -0.077 ----- 1.156 -2.143 -1.069 RESID 32 (R): -0.730 0.289 ----- -2.949 0.400 -1.614 RESID 33 (S): -0.388 0.029 ----- -0.680 0.701 -0.239 RESID 34 (E): 4.863 0.292 ----- 0.976 ----- 0.473 RESID 35 (E): -0.849 -0.125 ----- -1.026 -0.686 0.238 RESID 36 (A): 0.876 -0.264 ----- 0.714 -1.193 0.125 RESID 37 (Q): -4.906 -0.555 ----- 1.224 -2.435 -0.318 RESID 38 (D): -9.161 -0.521 ----- 2.630 -1.191 -1.073 RESID 39 (M): -5.224 -0.737 ----- 0.566 -0.403 -0.601 RESID 40 (G): -2.393 ----- ----- 3.426 ----- -1.399 DATA CS_STAT_INFO N RMS: 5.582 ppm Count: 18 Average Difference: 3.050 +/- 4.811 ppm DATA CS_STAT_INFO HA RMS: 0.616 ppm Count: 20 Average Difference: 0.385 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.063 ppm Count: 19 Average Difference: -1.092 +/- 1.798 ppm DATA CS_STAT_INFO CB RMS: 1.765 ppm Count: 17 Average Difference: 1.002 +/- 1.498 ppm DATA CS_STAT_INFO HN RMS: 0.934 ppm Count: 17 Average Difference: 0.672 +/- 0.669 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 22 (D): N 122.413 122.413 114.063 8.350 RESID 22 (D): HA 4.671 4.671 4.838 -0.167 RESID 22 (D): CA 54.582 54.582 52.069 2.513 RESID 22 (D): CB 41.139 41.139 42.650 -1.511 RESID 23 (T): N 113.872 113.872 114.027 -0.155 RESID 23 (T): HA 4.286 4.286 4.479 -0.193 RESID 23 (T): CA 62.030 62.030 61.224 0.806 RESID 23 (T): CB 69.681 69.681 67.689 1.992 RESID 23 (T): H 8.114 8.114 8.279 -0.165 RESID 24 (Q): HA 4.288 4.288 4.090 0.198 RESID 24 (Q): CA 56.384 56.384 56.597 -0.213 RESID 24 (Q): CB 29.270 29.270 28.687 0.583 RESID 25 (D): N 121.295 121.295 125.735 -4.440 RESID 25 (D): HA 4.549 4.549 4.488 0.061 RESID 25 (D): CA 55.011 55.011 55.517 -0.505 RESID 25 (D): CB 41.398 41.398 41.141 0.257 RESID 25 (D): H 8.269 8.269 8.539 -0.270 RESID 26 (D): N 120.922 120.922 123.706 -2.784 RESID 26 (D): HA 4.440 4.440 5.450 -1.010 RESID 26 (D): CA 55.370 55.370 51.269 4.101 RESID 26 (D): CB 40.992 40.992 43.990 -2.998 RESID 26 (D): H 8.236 8.236 8.454 -0.218 RESID 27 (F): N 119.725 119.725 125.145 -5.420 RESID 27 (F): HA 4.405 4.405 4.980 -0.575 RESID 27 (F): CA 59.219 59.219 56.702 2.517 RESID 27 (F): CB 39.128 39.128 39.699 -0.571 RESID 27 (F): H 8.092 8.092 9.323 -1.231 RESID 28 (L): N 120.070 120.070 132.333 -12.263 RESID 28 (L): HA 4.167 4.167 5.270 -1.103 RESID 28 (L): CA 55.846 55.846 54.499 1.347 RESID 28 (L): CB 42.095 42.095 42.307 -0.212 RESID 28 (L): H 7.896 7.896 9.129 -1.233 RESID 29 (K): N 119.870 119.870 130.373 -10.503 RESID 29 (K): HA 3.570 3.570 4.681 -1.111 RESID 29 (K): CA 55.792 55.792 55.610 0.182 RESID 29 (K): CB 31.560 31.560 34.541 -2.982 RESID 29 (K): H 7.823 7.823 8.935 -1.112 RESID 30 (W): N 120.769 120.769 127.158 -6.389 RESID 30 (W): HA 4.329 4.329 5.355 -1.026 RESID 30 (W): CA 58.198 58.198 54.581 3.617 RESID 30 (W): CB 28.787 28.787 33.031 -4.244 RESID 30 (W): H 7.403 7.403 8.665 -1.262 RESID 31 (W): N 120.764 120.764 125.862 -5.098 RESID 31 (W): HA 4.226 4.226 4.509 -0.283 RESID 31 (W): CA 57.812 57.812 56.679 1.133 RESID 31 (W): CB 28.507 28.507 30.537 -2.030 RESID 31 (W): H 7.348 7.348 8.610 -1.262 RESID 32 (R): N 120.786 120.786 120.328 0.458 RESID 32 (R): HA 4.161 4.161 3.896 0.265 RESID 32 (R): CA 56.262 56.262 59.160 -2.898 RESID 32 (R): CB 30.548 30.548 30.002 0.546 RESID 32 (R): H 7.318 7.318 8.775 -1.457 RESID 33 (S): N 115.787 115.787 115.601 0.186 RESID 33 (S): HA 4.329 4.329 4.411 -0.082 RESID 33 (S): CA 58.741 58.741 58.224 0.518 RESID 33 (S): CB 63.884 63.884 63.563 0.321 RESID 33 (S): H 7.836 7.836 7.918 -0.082 RESID 34 (E): N 122.289 122.289 117.842 4.447 RESID 34 (E): HA 4.196 4.196 3.826 0.370 RESID 34 (E): CA 57.565 57.565 56.538 1.027 RESID 34 (E): H 8.485 8.485 8.119 0.366 RESID 35 (E): N 120.374 120.374 121.972 -1.598 RESID 35 (E): HA 4.203 4.203 4.223 -0.020 RESID 35 (E): CA 56.918 56.918 57.928 -1.010 RESID 35 (E): CB 29.995 29.995 30.373 -0.378 RESID 35 (E): H 8.222 8.222 8.064 0.158 RESID 36 (A): N 123.937 123.937 123.823 0.114 RESID 36 (A): HA 4.248 4.248 4.521 -0.273 RESID 36 (A): CA 52.780 52.780 51.991 0.789 RESID 36 (A): CB 19.142 19.142 19.608 -0.466 RESID 36 (A): H 8.069 8.069 8.002 0.067 RESID 37 (Q): N 118.851 118.851 120.530 -1.679 RESID 37 (Q): HA 4.259 4.259 5.228 -0.969 RESID 37 (Q): CA 56.109 56.109 52.534 3.575 RESID 37 (Q): CB 29.450 29.450 32.200 -2.750 RESID 37 (Q): H 8.163 8.163 8.341 -0.178 RESID 38 (D): N 120.904 120.904 124.124 -3.220 RESID 38 (D): HA 4.579 4.579 4.979 -0.400 RESID 38 (D): CA 54.538 54.538 53.076 1.462 RESID 38 (D): CB 41.201 41.201 43.776 -2.575 RESID 38 (D): H 8.255 8.255 9.138 -0.883 RESID 39 (M): N 120.807 120.807 125.428 -4.621 RESID 39 (M): HA 4.483 4.483 4.883 -0.400 RESID 39 (M): CA 55.373 55.373 54.762 0.611 RESID 39 (M): CB 33.009 33.009 33.497 -0.488 RESID 39 (M): H 8.198 8.198 8.562 -0.364 RESID 40 (G): N 115.885 115.885 118.867 -2.982 RESID 40 (G): CA 46.290 46.290 44.135 2.155 RESID 40 (G): H 8.034 8.034 9.320 -1.286 N HA C CA CB H RESID 23 (T): -0.155 -0.193 ----- 0.806 1.992 -0.165 RESID 24 (Q): ----- 0.198 ----- -0.213 0.583 ----- RESID 25 (D): -4.440 0.061 ----- -0.505 0.257 -0.270 RESID 26 (D): -2.784 -1.010 ----- 4.101 -2.998 -0.218 RESID 27 (F): -5.420 -0.575 ----- 2.517 -0.571 -1.231 RESID 28 (L): -12.263 -1.103 ----- 1.347 -0.212 -1.233 RESID 29 (K): -10.503 -1.111 ----- 0.182 -2.982 -1.112 RESID 30 (W): -6.389 -1.026 ----- 3.617 -4.244 -1.262 RESID 31 (W): -5.098 -0.283 ----- 1.133 -2.030 -1.262 RESID 32 (R): 0.458 0.265 ----- -2.898 0.546 -1.457 RESID 33 (S): 0.186 -0.082 ----- 0.518 0.321 -0.082 RESID 34 (E): 4.447 0.370 ----- 1.027 ----- 0.366 RESID 35 (E): -1.598 -0.020 ----- -1.010 -0.378 0.158 RESID 36 (A): 0.114 -0.273 ----- 0.789 -0.466 0.067 RESID 37 (Q): -1.679 -0.969 ----- 3.575 -2.750 -0.178 RESID 38 (D): -3.220 -0.400 ----- 1.462 -2.575 -0.883 RESID 39 (M): -4.621 -0.400 ----- 0.611 -0.488 -0.364 RESID 40 (G): -2.982 ----- ----- 2.155 ----- -1.286 DATA CS_STAT_INFO N RMS: 5.375 ppm Count: 18 Average Difference: 2.644 +/- 4.816 ppm DATA CS_STAT_INFO HA RMS: 0.585 ppm Count: 20 Average Difference: 0.372 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.025 ppm Count: 19 Average Difference: -1.143 +/- 1.717 ppm DATA CS_STAT_INFO CB RMS: 1.913 ppm Count: 17 Average Difference: 1.030 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.857 ppm Count: 17 Average Difference: 0.612 +/- 0.618 ppm