For BMRB entry 19027: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 119.131 0.570 RESID 2 (T): HA 4.410 4.410 4.437 -0.027 RESID 2 (T): C 171.369 171.369 173.188 -1.819 RESID 2 (T): CA 61.966 61.966 62.429 -0.463 RESID 2 (T): CB 71.197 71.197 69.647 1.550 RESID 2 (T): H 9.154 9.154 8.506 0.648 RESID 3 (A): N 125.223 125.223 128.020 -2.797 RESID 3 (A): HA 5.485 5.485 4.769 0.716 RESID 3 (A): C 174.550 174.550 175.207 -0.657 RESID 3 (A): CA 51.136 51.136 51.881 -0.745 RESID 3 (A): CB 23.236 23.236 21.295 1.941 RESID 3 (A): H 8.067 8.067 8.073 -0.006 RESID 4 (Y): N 119.327 119.327 123.891 -4.564 RESID 4 (Y): HA 4.834 4.834 4.668 0.166 RESID 4 (Y): C 174.331 174.331 174.421 -0.090 RESID 4 (Y): CA 57.792 57.792 57.526 0.266 RESID 4 (Y): CB 44.073 44.073 40.136 3.937 RESID 4 (Y): H 9.008 9.008 8.643 0.365 RESID 5 (R): N 122.617 122.617 125.827 -3.210 RESID 5 (R): HA 5.482 5.482 4.713 0.769 RESID 5 (R): C 174.456 174.456 174.094 0.362 RESID 5 (R): CA 54.571 54.571 54.980 -0.409 RESID 5 (R): CB 36.478 36.478 32.458 4.020 RESID 5 (R): H 9.374 9.374 8.578 0.796 RESID 6 (C): N 131.493 131.493 125.488 6.005 RESID 6 (C): HA 3.306 3.306 4.559 -1.253 RESID 6 (C): CA 57.218 57.218 55.265 1.953 RESID 6 (C): CB 32.612 32.612 28.865 3.747 RESID 6 (C): H 9.180 9.180 8.917 0.263 RESID 7 (P): HA 4.383 4.383 4.492 -0.109 RESID 7 (P): C 177.281 177.281 176.100 1.181 RESID 7 (P): CA 64.699 64.699 63.956 0.743 RESID 7 (P): CB 33.138 33.138 31.767 1.371 RESID 8 (V): N 125.048 125.048 116.379 8.669 RESID 8 (V): HA 3.865 3.865 3.791 0.074 RESID 8 (V): C 177.405 177.405 176.483 0.922 RESID 8 (V): CA 66.224 66.224 64.101 2.123 RESID 8 (V): CB 33.281 33.281 30.982 2.299 RESID 8 (V): H 9.396 9.396 7.750 1.646 RESID 9 (C): N 121.339 121.339 113.623 7.716 RESID 9 (C): HA 4.843 4.843 4.658 0.185 RESID 9 (C): C 176.232 176.232 173.630 2.602 RESID 9 (C): CA 59.872 59.872 58.401 1.471 RESID 9 (C): CB 33.899 33.899 31.047 2.852 RESID 9 (C): H 8.536 8.536 7.487 1.049 RESID 10 (D): N 118.066 118.066 117.636 0.430 RESID 10 (D): HA 4.231 4.231 4.742 -0.511 RESID 10 (D): C 175.398 175.398 174.972 0.426 RESID 10 (D): CA 58.005 58.005 52.968 5.037 RESID 10 (D): CB 41.320 41.320 42.443 -1.123 RESID 10 (D): H 7.829 7.829 7.797 0.032 RESID 11 (Y): N 127.926 127.926 118.821 9.105 RESID 11 (Y): HA 4.163 4.163 4.161 0.002 RESID 11 (Y): C 174.865 174.865 175.967 -1.102 RESID 11 (Y): CA 62.639 62.639 59.997 2.642 RESID 11 (Y): CB 40.242 40.242 38.879 1.363 RESID 11 (Y): H 9.158 9.158 8.628 0.530 RESID 12 (T): N 122.867 122.867 114.845 8.022 RESID 12 (T): HA 5.097 5.097 4.478 0.619 RESID 12 (T): C 172.419 172.419 172.843 -0.424 RESID 12 (T): CA 61.689 61.689 61.024 0.665 RESID 12 (T): CB 72.538 72.538 70.082 2.456 RESID 12 (T): H 7.803 7.803 7.791 0.012 RESID 13 (Y): N 128.551 128.551 125.713 2.838 RESID 13 (Y): HA 4.498 4.498 4.824 -0.326 RESID 13 (Y): C 172.434 172.434 174.614 -2.180 RESID 13 (Y): CA 58.937 58.937 57.356 1.581 RESID 13 (Y): CB 41.423 41.423 40.275 1.148 RESID 13 (Y): H 9.633 9.633 8.320 1.313 RESID 14 (D): N 130.010 130.010 123.525 6.485 RESID 14 (D): HA 4.772 4.772 4.652 0.120 RESID 14 (D): C 175.913 175.913 177.468 -1.555 RESID 14 (D): CA 52.819 52.819 54.039 -1.220 RESID 14 (D): CB 44.883 44.883 42.311 2.572 RESID 14 (D): H 8.871 8.871 8.349 0.522 RESID 15 (E): N 124.543 124.543 125.033 -0.490 RESID 15 (E): HA 3.871 3.871 4.118 -0.247 RESID 15 (E): C 177.377 177.377 178.066 -0.689 RESID 15 (E): CA 59.851 59.851 59.679 0.172 RESID 15 (E): CB 33.567 33.567 30.187 3.380 RESID 15 (E): H 8.513 8.513 8.512 0.001 RESID 16 (G): N 101.955 101.955 104.165 -2.210 RESID 16 (G): C 175.805 175.805 175.166 0.639 RESID 16 (G): CA 47.481 47.481 44.661 2.820 RESID 16 (G): H 8.415 8.415 8.197 0.218 RESID 17 (K): N 118.967 118.967 121.567 -2.600 RESID 17 (K): HA 4.243 4.243 4.182 0.061 RESID 17 (K): C 178.731 178.731 177.310 1.421 RESID 17 (K): CA 57.830 57.830 56.608 1.222 RESID 17 (K): CB 35.378 35.378 33.095 2.283 RESID 17 (K): H 7.518 7.518 7.703 -0.185 RESID 18 (G): N 105.920 105.920 107.493 -1.573 RESID 18 (G): C 174.014 174.014 174.041 -0.027 RESID 18 (G): CA 45.196 45.196 45.230 -0.034 RESID 18 (G): H 8.340 8.340 8.093 0.247 RESID 19 (D): N 115.186 115.186 122.534 -7.348 RESID 19 (D): HA 4.999 4.999 4.899 0.100 RESID 19 (D): CA 53.849 53.849 51.442 2.407 RESID 19 (D): CB 42.778 42.778 41.757 1.021 RESID 19 (D): H 9.398 9.398 8.125 1.273 RESID 20 (P): HA 4.085 4.085 4.455 -0.370 RESID 20 (P): C 179.781 179.781 178.341 1.440 RESID 20 (P): CA 65.698 65.698 64.237 1.461 RESID 20 (P): CB 33.153 33.153 32.112 1.041 RESID 21 (R): N 119.558 119.558 118.855 0.703 RESID 21 (R): HA 4.035 4.035 4.171 -0.136 RESID 21 (R): C 178.035 178.035 177.216 0.819 RESID 21 (R): CA 60.027 60.027 57.983 2.044 RESID 21 (R): CB 30.792 30.792 29.521 1.271 RESID 21 (R): H 8.130 8.130 8.198 -0.068 RESID 22 (E): N 115.743 115.743 118.487 -2.744 RESID 22 (E): HA 4.088 4.088 4.370 -0.282 RESID 22 (E): C 175.223 175.223 175.900 -0.677 RESID 22 (E): CA 55.606 55.606 55.320 0.286 RESID 22 (E): CB 32.615 32.615 29.462 3.153 RESID 22 (E): H 7.351 7.351 7.342 0.009 RESID 23 (G): N 104.201 104.201 106.812 -2.611 RESID 23 (G): C 173.653 173.653 174.016 -0.363 RESID 23 (G): CA 46.150 46.150 45.450 0.700 RESID 23 (G): H 7.418 7.418 7.489 -0.071 RESID 24 (F): N 119.913 119.913 118.960 0.953 RESID 24 (F): HA 5.348 5.348 4.896 0.452 RESID 24 (F): CA 52.426 52.426 53.952 -1.526 RESID 24 (F): CB 40.179 40.179 38.785 1.394 RESID 24 (F): H 7.332 7.332 7.141 0.191 RESID 25 (P): HA 4.380 4.380 4.511 -0.131 RESID 25 (P): C 176.423 176.423 176.529 -0.106 RESID 25 (P): CA 63.164 63.164 62.092 1.072 RESID 25 (P): CB 33.773 33.773 32.395 1.378 RESID 26 (A): N 125.017 125.017 120.919 4.098 RESID 26 (A): HA 3.410 3.410 3.937 -0.527 RESID 26 (A): C 177.828 177.828 179.003 -1.175 RESID 26 (A): CA 55.354 55.354 53.569 1.785 RESID 26 (A): CB 18.850 18.850 18.826 0.024 RESID 26 (A): H 8.807 8.807 8.185 0.622 RESID 27 (G): N 112.134 112.134 112.325 -0.191 RESID 27 (G): C 174.600 174.600 174.827 -0.227 RESID 27 (G): CA 46.388 46.388 45.093 1.295 RESID 27 (G): H 8.047 8.047 8.950 -0.903 RESID 28 (T): N 117.918 117.918 120.839 -2.921 RESID 28 (T): HA 3.864 3.864 4.095 -0.231 RESID 28 (T): C 174.146 174.146 174.381 -0.235 RESID 28 (T): CA 65.904 65.904 64.401 1.503 RESID 28 (T): CB 68.895 68.895 68.556 0.339 RESID 28 (T): H 7.629 7.629 7.820 -0.191 RESID 29 (R): N 129.298 129.298 127.080 2.218 RESID 29 (R): HA 4.233 4.233 4.164 0.069 RESID 29 (R): C 177.469 177.469 178.001 -0.532 RESID 29 (R): CA 56.070 56.070 55.345 0.725 RESID 29 (R): CB 32.377 32.377 30.320 2.058 RESID 29 (R): H 8.621 8.621 8.325 0.296 RESID 30 (W): N 123.961 123.961 123.155 0.806 RESID 30 (W): HA 3.985 3.985 4.213 -0.228 RESID 30 (W): C 178.407 178.407 176.748 1.659 RESID 30 (W): CA 60.243 60.243 59.690 0.553 RESID 30 (W): CB 32.213 32.213 28.386 3.827 RESID 30 (W): H 10.310 10.310 8.766 1.544 RESID 31 (D): N 111.781 111.781 116.539 -4.758 RESID 31 (D): HA 4.093 4.093 4.035 0.058 RESID 31 (D): C 176.435 176.435 176.955 -0.520 RESID 31 (D): CA 56.056 56.056 55.441 0.615 RESID 31 (D): CB 40.739 40.739 38.786 1.953 RESID 31 (D): H 8.042 8.042 7.390 0.652 RESID 32 (Q): N 117.006 117.006 117.460 -0.454 RESID 32 (Q): HA 3.949 3.949 4.027 -0.078 RESID 32 (Q): C 175.655 175.655 177.062 -1.407 RESID 32 (Q): CA 56.282 56.282 56.720 -0.438 RESID 32 (Q): CB 30.867 30.867 28.883 1.984 RESID 32 (Q): H 7.787 7.787 7.695 0.092 RESID 33 (I): N 125.130 125.130 121.211 3.919 RESID 33 (I): HA 3.306 3.306 3.935 -0.629 RESID 33 (I): CA 59.158 59.158 60.212 -1.054 RESID 33 (I): CB 38.472 38.472 37.163 1.309 RESID 33 (I): H 6.746 6.746 7.087 -0.341 RESID 34 (P): HA 4.067 4.067 4.563 -0.496 RESID 34 (P): C 176.375 176.375 177.008 -0.633 RESID 34 (P): CA 64.319 64.319 62.681 1.638 RESID 34 (P): CB 33.598 33.598 32.537 1.061 RESID 35 (D): N 119.176 119.176 122.761 -3.585 RESID 35 (D): HA 4.070 4.070 4.456 -0.386 RESID 35 (D): C 175.841 175.841 177.004 -1.163 RESID 35 (D): CA 57.984 57.984 56.493 1.491 RESID 35 (D): CB 41.663 41.663 40.643 1.020 RESID 35 (D): H 8.323 8.323 8.822 -0.499 RESID 36 (D): N 113.960 113.960 119.355 -5.395 RESID 36 (D): HA 4.484 4.484 4.712 -0.228 RESID 36 (D): C 175.704 175.704 175.347 0.357 RESID 36 (D): CA 53.225 53.225 53.054 0.171 RESID 36 (D): CB 40.353 40.353 39.570 0.783 RESID 36 (D): H 8.035 8.035 8.344 -0.309 RESID 37 (W): N 123.373 123.373 120.739 2.634 RESID 37 (W): HA 4.175 4.175 4.489 -0.314 RESID 37 (W): C 174.365 174.365 176.246 -1.881 RESID 37 (W): CA 60.445 60.445 57.490 2.955 RESID 37 (W): CB 30.338 30.338 30.168 0.171 RESID 37 (W): H 7.524 7.524 7.578 -0.054 RESID 38 (C): N 122.179 122.179 124.446 -2.267 RESID 38 (C): HA 4.553 4.553 4.529 0.024 RESID 38 (C): C 170.825 170.825 174.044 -3.219 RESID 38 (C): CA 56.470 56.470 58.834 -2.364 RESID 38 (C): CB 31.776 31.776 28.327 3.449 RESID 38 (C): H 6.987 6.987 7.913 -0.926 RESID 39 (C): N 122.613 122.613 124.526 -1.913 RESID 39 (C): HA 3.585 3.585 5.025 -1.440 RESID 39 (C): CA 58.215 58.215 55.942 2.273 RESID 39 (C): CB 32.590 32.590 31.072 1.518 RESID 39 (C): H 8.053 8.053 8.806 -0.753 RESID 40 (P): HA 3.989 3.989 4.315 -0.326 RESID 40 (P): C 176.898 176.898 176.861 0.037 RESID 40 (P): CA 64.560 64.560 65.317 -0.757 RESID 40 (P): CB 33.524 33.524 32.197 1.327 RESID 41 (D): N 122.580 122.580 118.814 3.766 RESID 41 (D): HA 4.673 4.673 4.636 0.037 RESID 41 (D): C 177.521 177.521 178.422 -0.901 RESID 41 (D): CA 56.575 56.575 56.186 0.389 RESID 41 (D): CB 42.949 42.949 41.390 1.559 RESID 41 (D): H 8.514 8.514 8.384 0.130 RESID 42 (C): N 120.989 120.989 117.801 3.188 RESID 42 (C): HA 4.575 4.575 4.296 0.279 RESID 42 (C): C 176.608 176.608 175.726 0.882 RESID 42 (C): CA 60.702 60.702 61.397 -0.695 RESID 42 (C): CB 32.325 32.325 27.914 4.411 RESID 42 (C): H 8.489 8.489 8.065 0.424 RESID 43 (S): N 114.015 114.015 113.931 0.084 RESID 43 (S): HA 4.552 4.552 4.284 0.268 RESID 43 (S): C 174.781 174.781 175.532 -0.751 RESID 43 (S): CA 60.651 60.651 60.920 -0.269 RESID 43 (S): CB 63.609 63.609 63.153 0.456 RESID 43 (S): H 7.259 7.259 7.790 -0.531 RESID 44 (V): N 113.888 113.888 117.868 -3.980 RESID 44 (V): HA 4.391 4.391 4.147 0.244 RESID 44 (V): C 176.216 176.216 175.327 0.889 RESID 44 (V): CA 63.184 63.184 62.754 0.430 RESID 44 (V): CB 33.595 33.595 33.225 0.370 RESID 44 (V): H 8.640 8.640 7.579 1.061 RESID 45 (R): N 119.350 119.350 121.041 -1.691 RESID 45 (R): HA 4.726 4.726 4.503 0.223 RESID 45 (R): C 174.378 174.378 175.768 -1.390 RESID 45 (R): CA 54.492 54.492 54.300 0.192 RESID 45 (R): CB 34.247 34.247 30.639 3.608 RESID 45 (R): H 6.674 6.674 7.351 -0.677 RESID 46 (E): N 122.707 122.707 124.358 -1.651 RESID 46 (E): HA 4.795 4.795 4.153 0.642 RESID 46 (E): C 176.797 176.797 177.775 -0.978 RESID 46 (E): CA 55.819 55.819 57.446 -1.627 RESID 46 (E): CB 33.988 33.988 30.296 3.692 RESID 46 (E): H 9.287 9.287 8.779 0.508 RESID 47 (K): N 121.213 121.213 122.506 -1.293 RESID 47 (K): HA 3.633 3.633 4.328 -0.695 RESID 47 (K): C 179.071 179.071 178.492 0.579 RESID 47 (K): CA 61.748 61.748 59.091 2.657 RESID 47 (K): CB 35.084 35.084 32.533 2.551 RESID 47 (K): H 8.229 8.229 8.729 -0.500 RESID 48 (V): N 112.335 112.335 117.591 -5.256 RESID 48 (V): HA 4.088 4.088 3.863 0.225 RESID 48 (V): C 175.267 175.267 176.206 -0.939 RESID 48 (V): CA 65.023 65.023 63.417 1.606 RESID 48 (V): CB 32.425 32.425 31.900 0.525 RESID 48 (V): H 7.813 7.813 7.985 -0.172 RESID 49 (D): N 118.790 118.790 118.855 -0.065 RESID 49 (D): HA 4.879 4.879 4.485 0.394 RESID 49 (D): C 177.232 177.232 177.067 0.165 RESID 49 (D): CA 55.900 55.900 55.569 0.331 RESID 49 (D): CB 44.292 44.292 40.874 3.418 RESID 49 (D): H 8.360 8.360 7.615 0.745 RESID 50 (F): N 121.477 121.477 118.387 3.090 RESID 50 (F): HA 4.528 4.528 4.258 0.270 RESID 50 (F): C 176.351 176.351 175.949 0.402 RESID 50 (F): CA 60.576 60.576 59.979 0.597 RESID 50 (F): CB 41.373 41.373 39.465 1.909 RESID 50 (F): H 8.227 8.227 7.757 0.470 RESID 51 (E): N 120.869 120.869 120.775 0.094 RESID 51 (E): HA 4.583 4.583 4.590 -0.007 RESID 51 (E): C 175.785 175.785 175.638 0.147 RESID 51 (E): CA 55.664 55.664 55.566 0.098 RESID 51 (E): CB 33.082 33.082 31.841 1.241 RESID 51 (E): H 9.170 9.170 8.748 0.422 RESID 52 (R): N 126.629 126.629 126.833 -0.204 RESID 52 (R): HA 3.657 3.657 4.287 -0.630 RESID 52 (R): C 176.531 176.531 176.336 0.195 RESID 52 (R): CA 57.361 57.361 56.460 0.901 RESID 52 (R): CB 31.394 31.394 30.448 0.946 RESID 52 (R): H 8.810 8.810 8.515 0.295 RESID 53 (M): N 127.146 127.146 124.078 3.068 RESID 53 (M): HA 4.358 4.358 4.458 -0.100 RESID 53 (M): C 176.545 176.545 176.802 -0.257 RESID 53 (M): CA 56.209 56.209 54.989 1.220 RESID 53 (M): CB 33.611 33.611 33.277 0.334 RESID 53 (M): H 8.561 8.561 7.970 0.591 RESID 54 (G): N 109.727 109.727 109.000 0.727 RESID 54 (G): C 174.379 174.379 173.601 0.778 RESID 54 (G): CA 46.320 46.320 45.032 1.288 RESID 54 (G): H 8.286 8.286 8.232 0.054 RESID 55 (G): N 109.085 109.085 109.199 -0.114 RESID 55 (G): C 173.142 173.142 175.187 -2.045 RESID 55 (G): CA 46.222 46.222 44.343 1.879 RESID 55 (G): H 8.242 8.242 8.735 -0.493 N HA C CA CB H RESID 3 (A): -2.797 0.716 -0.657 -0.745 1.941 -0.006 RESID 4 (Y): -4.564 0.166 -0.090 0.266 3.937 0.365 RESID 5 (R): -3.210 0.769 0.362 -0.409 4.020 0.796 RESID 6 (C): 6.005 -1.253 ----- 1.953 3.747 0.263 RESID 7 (P): ----- -0.109 1.181 0.743 1.371 ----- RESID 8 (V): 8.669 0.074 0.922 2.123 2.299 1.646 RESID 9 (C): 7.716 0.185 2.602 1.471 2.852 1.049 RESID 10 (D): 0.430 -0.511 0.426 5.037 -1.123 0.032 RESID 11 (Y): 9.105 0.002 -1.102 2.642 1.363 0.530 RESID 12 (T): 8.022 0.619 -0.424 0.665 2.456 0.012 RESID 13 (Y): 2.838 -0.326 -2.180 1.581 1.148 1.313 RESID 14 (D): 6.485 0.120 -1.555 -1.220 2.572 0.522 RESID 15 (E): -0.490 -0.247 -0.689 0.172 3.380 0.001 RESID 16 (G): -2.210 ----- 0.639 2.820 ----- 0.218 RESID 17 (K): -2.600 0.061 1.421 1.222 2.283 -0.185 RESID 18 (G): -1.573 ----- -0.027 -0.034 ----- 0.247 RESID 19 (D): -7.348 0.100 ----- 2.407 1.021 1.273 RESID 20 (P): ----- -0.370 1.440 1.461 1.041 ----- RESID 21 (R): 0.703 -0.136 0.819 2.044 1.271 -0.068 RESID 22 (E): -2.744 -0.282 -0.677 0.286 3.153 0.009 RESID 23 (G): -2.611 ----- -0.363 0.700 ----- -0.071 RESID 24 (F): 0.953 0.452 ----- -1.526 1.394 0.191 RESID 25 (P): ----- -0.131 -0.106 1.072 1.378 ----- RESID 26 (A): 4.098 -0.527 -1.175 1.785 0.024 0.622 RESID 27 (G): -0.191 ----- -0.227 1.295 ----- -0.903 RESID 28 (T): -2.921 -0.231 -0.235 1.503 0.339 -0.191 RESID 29 (R): 2.218 0.069 -0.532 0.725 2.058 0.296 RESID 30 (W): 0.806 -0.228 1.659 0.553 3.827 1.544 RESID 31 (D): -4.758 0.058 -0.520 0.615 1.953 0.652 RESID 32 (Q): -0.454 -0.078 -1.407 -0.438 1.984 0.092 RESID 33 (I): 3.919 -0.629 ----- -1.054 1.309 -0.341 RESID 34 (P): ----- -0.496 -0.633 1.638 1.061 ----- RESID 35 (D): -3.585 -0.386 -1.163 1.491 1.020 -0.499 RESID 36 (D): -5.395 -0.228 0.357 0.171 0.783 -0.309 RESID 37 (W): 2.634 -0.314 -1.881 2.955 0.171 -0.054 RESID 38 (C): -2.267 0.024 -3.219 -2.364 3.449 -0.926 RESID 39 (C): -1.913 -1.440 ----- 2.273 1.518 -0.753 RESID 40 (P): ----- -0.326 0.037 -0.757 1.327 ----- RESID 41 (D): 3.766 0.037 -0.901 0.389 1.559 0.130 RESID 42 (C): 3.188 0.279 0.882 -0.695 4.411 0.424 RESID 43 (S): 0.084 0.268 -0.751 -0.269 0.456 -0.531 RESID 44 (V): -3.980 0.244 0.889 0.430 0.370 1.061 RESID 45 (R): -1.691 0.223 -1.390 0.192 3.608 -0.677 RESID 46 (E): -1.651 0.642 -0.978 -1.627 3.692 0.508 RESID 47 (K): -1.293 -0.695 0.579 2.657 2.551 -0.500 RESID 48 (V): -5.256 0.225 -0.939 1.606 0.525 -0.172 RESID 49 (D): -0.065 0.394 0.165 0.331 3.418 0.745 RESID 50 (F): 3.090 0.270 0.402 0.597 1.909 0.470 RESID 51 (E): 0.094 -0.007 0.147 0.098 1.241 0.422 RESID 52 (R): -0.204 -0.630 0.195 0.901 0.946 0.295 RESID 53 (M): 3.068 -0.100 -0.257 1.220 0.334 0.591 RESID 54 (G): 0.727 ----- 0.778 1.288 ----- 0.054 RESID 55 (G): -0.114 ----- -2.045 1.879 ----- -0.493 DATA CS_STAT_INFO N RMS: 3.815 ppm Count: 49 Average Difference: -0.271 +/- 3.845 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 56 Average Difference: 0.069 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 49 Average Difference: 0.246 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 54 Average Difference: -0.808 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 2.232 ppm Count: 48 Average Difference: -1.852 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 49 Average Difference: -0.211 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 118.445 1.256 RESID 2 (T): HA 4.410 4.410 4.654 -0.244 RESID 2 (T): C 171.369 171.369 173.402 -2.033 RESID 2 (T): CA 61.966 61.966 62.459 -0.493 RESID 2 (T): CB 71.197 71.197 69.938 1.259 RESID 2 (T): H 9.154 9.154 8.590 0.564 RESID 3 (A): N 125.223 125.223 127.297 -2.074 RESID 3 (A): HA 5.485 5.485 4.685 0.800 RESID 3 (A): C 174.550 174.550 174.542 0.008 RESID 3 (A): CA 51.136 51.136 52.127 -0.991 RESID 3 (A): CB 23.236 23.236 20.965 2.271 RESID 3 (A): H 8.067 8.067 8.113 -0.046 RESID 4 (Y): N 119.327 119.327 122.071 -2.744 RESID 4 (Y): HA 4.834 4.834 5.018 -0.184 RESID 4 (Y): C 174.331 174.331 174.515 -0.184 RESID 4 (Y): CA 57.792 57.792 56.871 0.921 RESID 4 (Y): CB 44.073 44.073 42.066 2.007 RESID 4 (Y): H 9.008 9.008 8.080 0.928 RESID 5 (R): N 122.617 122.617 122.391 0.226 RESID 5 (R): HA 5.482 5.482 4.832 0.650 RESID 5 (R): C 174.456 174.456 174.150 0.306 RESID 5 (R): CA 54.571 54.571 55.518 -0.947 RESID 5 (R): CB 36.478 36.478 32.536 3.942 RESID 5 (R): H 9.374 9.374 8.187 1.187 RESID 6 (C): N 131.493 131.493 125.639 5.854 RESID 6 (C): HA 3.306 3.306 4.795 -1.489 RESID 6 (C): CA 57.218 57.218 56.596 0.622 RESID 6 (C): CB 32.612 32.612 30.545 2.067 RESID 6 (C): H 9.180 9.180 9.158 0.022 RESID 7 (P): HA 4.383 4.383 4.490 -0.107 RESID 7 (P): C 177.281 177.281 177.024 0.257 RESID 7 (P): CA 64.699 64.699 63.699 1.000 RESID 7 (P): CB 33.138 33.138 31.753 1.385 RESID 8 (V): N 125.048 125.048 115.193 9.855 RESID 8 (V): HA 3.865 3.865 3.761 0.104 RESID 8 (V): C 177.405 177.405 176.112 1.293 RESID 8 (V): CA 66.224 66.224 63.677 2.547 RESID 8 (V): CB 33.281 33.281 31.419 1.862 RESID 8 (V): H 9.396 9.396 7.755 1.641 RESID 9 (C): N 121.339 121.339 112.158 9.181 RESID 9 (C): HA 4.843 4.843 4.740 0.103 RESID 9 (C): C 176.232 176.232 173.779 2.453 RESID 9 (C): CA 59.872 59.872 57.615 2.257 RESID 9 (C): CB 33.899 33.899 30.855 3.043 RESID 9 (C): H 8.536 8.536 7.367 1.169 RESID 10 (D): N 118.066 118.066 118.409 -0.343 RESID 10 (D): HA 4.231 4.231 4.796 -0.565 RESID 10 (D): C 175.398 175.398 175.274 0.124 RESID 10 (D): CA 58.005 58.005 53.216 4.789 RESID 10 (D): CB 41.320 41.320 42.689 -1.369 RESID 10 (D): H 7.829 7.829 7.622 0.207 RESID 11 (Y): N 127.926 127.926 118.739 9.187 RESID 11 (Y): HA 4.163 4.163 4.253 -0.090 RESID 11 (Y): C 174.865 174.865 176.064 -1.199 RESID 11 (Y): CA 62.639 62.639 59.889 2.749 RESID 11 (Y): CB 40.242 40.242 38.959 1.283 RESID 11 (Y): H 9.158 9.158 8.665 0.493 RESID 12 (T): N 122.867 122.867 114.090 8.777 RESID 12 (T): HA 5.097 5.097 4.718 0.379 RESID 12 (T): C 172.419 172.419 173.081 -0.662 RESID 12 (T): CA 61.689 61.689 61.296 0.393 RESID 12 (T): CB 72.538 72.538 70.326 2.212 RESID 12 (T): H 7.803 7.803 7.924 -0.121 RESID 13 (Y): N 128.551 128.551 125.253 3.298 RESID 13 (Y): HA 4.498 4.498 4.883 -0.385 RESID 13 (Y): C 172.434 172.434 174.598 -2.164 RESID 13 (Y): CA 58.937 58.937 57.342 1.595 RESID 13 (Y): CB 41.423 41.423 39.988 1.435 RESID 13 (Y): H 9.633 9.633 9.049 0.584 RESID 14 (D): N 130.010 130.010 123.391 6.619 RESID 14 (D): HA 4.772 4.772 4.988 -0.216 RESID 14 (D): C 175.913 175.913 177.367 -1.454 RESID 14 (D): CA 52.819 52.819 53.970 -1.151 RESID 14 (D): CB 44.883 44.883 42.320 2.563 RESID 14 (D): H 8.871 8.871 8.560 0.311 RESID 15 (E): N 124.543 124.543 126.508 -1.965 RESID 15 (E): HA 3.871 3.871 4.035 -0.164 RESID 15 (E): C 177.377 177.377 179.051 -1.674 RESID 15 (E): CA 59.851 59.851 59.763 0.088 RESID 15 (E): CB 33.567 33.567 29.929 3.638 RESID 15 (E): H 8.513 8.513 8.724 -0.211 RESID 16 (G): N 101.955 101.955 105.743 -3.788 RESID 16 (G): C 175.805 175.805 175.346 0.459 RESID 16 (G): CA 47.481 47.481 46.483 0.998 RESID 16 (G): H 8.415 8.415 8.405 0.010 RESID 17 (K): N 118.967 118.967 120.772 -1.805 RESID 17 (K): HA 4.243 4.243 4.302 -0.059 RESID 17 (K): C 178.731 178.731 177.334 1.397 RESID 17 (K): CA 57.830 57.830 57.144 0.686 RESID 17 (K): CB 35.378 35.378 33.585 1.793 RESID 17 (K): H 7.518 7.518 7.648 -0.130 RESID 18 (G): N 105.920 105.920 106.788 -0.868 RESID 18 (G): C 174.014 174.014 173.299 0.715 RESID 18 (G): CA 45.196 45.196 44.706 0.490 RESID 18 (G): H 8.340 8.340 8.205 0.135 RESID 19 (D): N 115.186 115.186 120.075 -4.889 RESID 19 (D): HA 4.999 4.999 4.416 0.583 RESID 19 (D): CA 53.849 53.849 53.955 -0.106 RESID 19 (D): CB 42.778 42.778 39.364 3.414 RESID 19 (D): H 9.398 9.398 8.593 0.805 RESID 20 (P): HA 4.085 4.085 4.163 -0.078 RESID 20 (P): C 179.781 179.781 178.045 1.736 RESID 20 (P): CA 65.698 65.698 64.218 1.480 RESID 20 (P): CB 33.153 33.153 32.046 1.107 RESID 21 (R): N 119.558 119.558 119.210 0.348 RESID 21 (R): HA 4.035 4.035 3.952 0.083 RESID 21 (R): C 178.035 178.035 177.835 0.200 RESID 21 (R): CA 60.027 60.027 58.676 1.351 RESID 21 (R): CB 30.792 30.792 29.015 1.776 RESID 21 (R): H 8.130 8.130 7.991 0.139 RESID 22 (E): N 115.743 115.743 116.843 -1.100 RESID 22 (E): HA 4.088 4.088 4.123 -0.035 RESID 22 (E): C 175.223 175.223 176.265 -1.042 RESID 22 (E): CA 55.606 55.606 55.918 -0.312 RESID 22 (E): CB 32.615 32.615 29.725 2.890 RESID 22 (E): H 7.351 7.351 7.746 -0.395 RESID 23 (G): N 104.201 104.201 105.795 -1.594 RESID 23 (G): C 173.653 173.653 173.362 0.291 RESID 23 (G): CA 46.150 46.150 44.499 1.651 RESID 23 (G): H 7.418 7.418 7.468 -0.050 RESID 24 (F): N 119.913 119.913 119.399 0.514 RESID 24 (F): HA 5.348 5.348 4.735 0.613 RESID 24 (F): CA 52.426 52.426 54.511 -2.085 RESID 24 (F): CB 40.179 40.179 39.664 0.515 RESID 24 (F): H 7.332 7.332 7.156 0.176 RESID 25 (P): HA 4.380 4.380 4.405 -0.025 RESID 25 (P): C 176.423 176.423 176.359 0.064 RESID 25 (P): CA 63.164 63.164 62.220 0.944 RESID 25 (P): CB 33.773 33.773 32.230 1.543 RESID 26 (A): N 125.017 125.017 122.826 2.191 RESID 26 (A): HA 3.410 3.410 4.216 -0.806 RESID 26 (A): C 177.828 177.828 178.725 -0.897 RESID 26 (A): CA 55.354 55.354 53.340 2.014 RESID 26 (A): CB 18.850 18.850 18.558 0.292 RESID 26 (A): H 8.807 8.807 8.394 0.413 RESID 27 (G): N 112.134 112.134 112.775 -0.641 RESID 27 (G): C 174.600 174.600 174.918 -0.318 RESID 27 (G): CA 46.388 46.388 45.008 1.381 RESID 27 (G): H 8.047 8.047 8.420 -0.373 RESID 28 (T): N 117.918 117.918 120.488 -2.570 RESID 28 (T): HA 3.864 3.864 4.064 -0.200 RESID 28 (T): C 174.146 174.146 174.347 -0.201 RESID 28 (T): CA 65.904 65.904 63.730 2.174 RESID 28 (T): CB 68.895 68.895 68.364 0.531 RESID 28 (T): H 7.629 7.629 8.026 -0.397 RESID 29 (R): N 129.298 129.298 126.091 3.207 RESID 29 (R): HA 4.233 4.233 4.556 -0.323 RESID 29 (R): C 177.469 177.469 177.623 -0.154 RESID 29 (R): CA 56.070 56.070 55.272 0.798 RESID 29 (R): CB 32.377 32.377 30.024 2.353 RESID 29 (R): H 8.621 8.621 8.393 0.228 RESID 30 (W): N 123.961 123.961 125.450 -1.489 RESID 30 (W): HA 3.985 3.985 4.007 -0.022 RESID 30 (W): C 178.407 178.407 177.463 0.944 RESID 30 (W): CA 60.243 60.243 61.715 -1.472 RESID 30 (W): CB 32.213 32.213 29.289 2.924 RESID 30 (W): H 10.310 10.310 8.670 1.640 RESID 31 (D): N 111.781 111.781 116.140 -4.359 RESID 31 (D): HA 4.093 4.093 4.257 -0.164 RESID 31 (D): C 176.435 176.435 177.204 -0.769 RESID 31 (D): CA 56.056 56.056 55.560 0.496 RESID 31 (D): CB 40.739 40.739 39.645 1.094 RESID 31 (D): H 8.042 8.042 8.501 -0.459 RESID 32 (Q): N 117.006 117.006 117.857 -0.851 RESID 32 (Q): HA 3.949 3.949 4.125 -0.176 RESID 32 (Q): C 175.655 175.655 176.476 -0.821 RESID 32 (Q): CA 56.282 56.282 56.396 -0.114 RESID 32 (Q): CB 30.867 30.867 28.901 1.966 RESID 32 (Q): H 7.787 7.787 7.630 0.157 RESID 33 (I): N 125.130 125.130 122.155 2.975 RESID 33 (I): HA 3.306 3.306 3.658 -0.352 RESID 33 (I): CA 59.158 59.158 59.977 -0.819 RESID 33 (I): CB 38.472 38.472 37.173 1.299 RESID 33 (I): H 6.746 6.746 6.956 -0.210 RESID 34 (P): HA 4.067 4.067 4.515 -0.448 RESID 34 (P): C 176.375 176.375 176.697 -0.322 RESID 34 (P): CA 64.319 64.319 62.602 1.717 RESID 34 (P): CB 33.598 33.598 32.416 1.182 RESID 35 (D): N 119.176 119.176 122.398 -3.222 RESID 35 (D): HA 4.070 4.070 4.528 -0.458 RESID 35 (D): C 175.841 175.841 176.751 -0.910 RESID 35 (D): CA 57.984 57.984 55.760 2.224 RESID 35 (D): CB 41.663 41.663 40.813 0.850 RESID 35 (D): H 8.323 8.323 8.701 -0.378 RESID 36 (D): N 113.960 113.960 118.244 -4.284 RESID 36 (D): HA 4.484 4.484 4.630 -0.146 RESID 36 (D): C 175.704 175.704 176.699 -0.995 RESID 36 (D): CA 53.225 53.225 54.575 -1.351 RESID 36 (D): CB 40.353 40.353 40.728 -0.375 RESID 36 (D): H 8.035 8.035 8.279 -0.244 RESID 37 (W): N 123.373 123.373 121.688 1.685 RESID 37 (W): HA 4.175 4.175 4.461 -0.286 RESID 37 (W): C 174.365 174.365 176.717 -2.352 RESID 37 (W): CA 60.445 60.445 57.680 2.765 RESID 37 (W): CB 30.338 30.338 29.878 0.460 RESID 37 (W): H 7.524 7.524 7.747 -0.223 RESID 38 (C): N 122.179 122.179 124.818 -2.639 RESID 38 (C): HA 4.553 4.553 4.609 -0.056 RESID 38 (C): C 170.825 170.825 174.148 -3.323 RESID 38 (C): CA 56.470 56.470 58.743 -2.273 RESID 38 (C): CB 31.776 31.776 29.323 2.453 RESID 38 (C): H 6.987 6.987 8.164 -1.177 RESID 39 (C): N 122.613 122.613 119.835 2.778 RESID 39 (C): HA 3.585 3.585 4.663 -1.079 RESID 39 (C): CA 58.215 58.215 57.173 1.042 RESID 39 (C): CB 32.590 32.590 29.403 3.187 RESID 39 (C): H 8.053 8.053 8.460 -0.407 RESID 40 (P): HA 3.989 3.989 4.374 -0.385 RESID 40 (P): C 176.898 176.898 176.873 0.025 RESID 40 (P): CA 64.560 64.560 65.336 -0.776 RESID 40 (P): CB 33.524 33.524 32.367 1.157 RESID 41 (D): N 122.580 122.580 118.532 4.048 RESID 41 (D): HA 4.673 4.673 4.638 0.035 RESID 41 (D): C 177.521 177.521 178.497 -0.976 RESID 41 (D): CA 56.575 56.575 57.083 -0.508 RESID 41 (D): CB 42.949 42.949 41.115 1.834 RESID 41 (D): H 8.514 8.514 8.375 0.139 RESID 42 (C): N 120.989 120.989 117.706 3.283 RESID 42 (C): HA 4.575 4.575 4.336 0.239 RESID 42 (C): C 176.608 176.608 175.564 1.044 RESID 42 (C): CA 60.702 60.702 61.189 -0.487 RESID 42 (C): CB 32.325 32.325 27.712 4.613 RESID 42 (C): H 8.489 8.489 8.018 0.471 RESID 43 (S): N 114.015 114.015 112.916 1.099 RESID 43 (S): HA 4.552 4.552 4.274 0.278 RESID 43 (S): C 174.781 174.781 175.856 -1.075 RESID 43 (S): CA 60.651 60.651 60.922 -0.271 RESID 43 (S): CB 63.609 63.609 63.071 0.538 RESID 43 (S): H 7.259 7.259 7.712 -0.453 RESID 44 (V): N 113.888 113.888 117.280 -3.392 RESID 44 (V): HA 4.391 4.391 4.209 0.182 RESID 44 (V): C 176.216 176.216 174.881 1.335 RESID 44 (V): CA 63.184 63.184 62.443 0.741 RESID 44 (V): CB 33.595 33.595 33.144 0.451 RESID 44 (V): H 8.640 8.640 7.558 1.082 RESID 45 (R): N 119.350 119.350 121.136 -1.786 RESID 45 (R): HA 4.726 4.726 4.530 0.196 RESID 45 (R): C 174.378 174.378 175.247 -0.869 RESID 45 (R): CA 54.492 54.492 53.492 1.000 RESID 45 (R): CB 34.247 34.247 30.490 3.757 RESID 45 (R): H 6.674 6.674 7.476 -0.802 RESID 46 (E): N 122.707 122.707 124.506 -1.799 RESID 46 (E): HA 4.795 4.795 4.090 0.705 RESID 46 (E): C 176.797 176.797 178.024 -1.227 RESID 46 (E): CA 55.819 55.819 57.586 -1.766 RESID 46 (E): CB 33.988 33.988 30.553 3.435 RESID 46 (E): H 9.287 9.287 8.884 0.403 RESID 47 (K): N 121.213 121.213 123.447 -2.234 RESID 47 (K): HA 3.633 3.633 4.290 -0.657 RESID 47 (K): C 179.071 179.071 178.079 0.992 RESID 47 (K): CA 61.748 61.748 58.288 3.459 RESID 47 (K): CB 35.084 35.084 32.691 2.393 RESID 47 (K): H 8.229 8.229 8.695 -0.466 RESID 48 (V): N 112.335 112.335 118.846 -6.511 RESID 48 (V): HA 4.088 4.088 4.007 0.081 RESID 48 (V): C 175.267 175.267 176.043 -0.776 RESID 48 (V): CA 65.023 65.023 63.496 1.526 RESID 48 (V): CB 32.425 32.425 31.246 1.179 RESID 48 (V): H 7.813 7.813 7.972 -0.159 RESID 49 (D): N 118.790 118.790 119.443 -0.653 RESID 49 (D): HA 4.879 4.879 4.415 0.464 RESID 49 (D): C 177.232 177.232 176.765 0.467 RESID 49 (D): CA 55.900 55.900 55.783 0.117 RESID 49 (D): CB 44.292 44.292 41.024 3.268 RESID 49 (D): H 8.360 8.360 7.553 0.807 RESID 50 (F): N 121.477 121.477 119.265 2.212 RESID 50 (F): HA 4.528 4.528 4.287 0.241 RESID 50 (F): C 176.351 176.351 175.363 0.988 RESID 50 (F): CA 60.576 60.576 59.893 0.683 RESID 50 (F): CB 41.373 41.373 39.257 2.116 RESID 50 (F): H 8.227 8.227 7.500 0.727 RESID 51 (E): N 120.869 120.869 123.892 -3.023 RESID 51 (E): HA 4.583 4.583 4.736 -0.153 RESID 51 (E): C 175.785 175.785 175.726 0.059 RESID 51 (E): CA 55.664 55.664 55.230 0.434 RESID 51 (E): CB 33.082 33.082 33.388 -0.306 RESID 51 (E): H 9.170 9.170 8.747 0.423 RESID 52 (R): N 126.629 126.629 122.060 4.569 RESID 52 (R): HA 3.657 3.657 3.617 0.040 RESID 52 (R): C 176.531 176.531 176.787 -0.256 RESID 52 (R): CA 57.361 57.361 56.323 1.038 RESID 52 (R): CB 31.394 31.394 30.015 1.379 RESID 52 (R): H 8.810 8.810 8.470 0.340 RESID 53 (M): N 127.146 127.146 121.757 5.389 RESID 53 (M): HA 4.358 4.358 4.703 -0.345 RESID 53 (M): C 176.545 176.545 174.794 1.751 RESID 53 (M): CA 56.209 56.209 54.908 1.301 RESID 53 (M): CB 33.611 33.611 32.131 1.480 RESID 53 (M): H 8.561 8.561 8.188 0.373 RESID 54 (G): N 109.727 109.727 107.724 2.003 RESID 54 (G): C 174.379 174.379 174.080 0.299 RESID 54 (G): CA 46.320 46.320 44.758 1.562 RESID 54 (G): H 8.286 8.286 7.561 0.725 RESID 55 (G): N 109.085 109.085 109.162 -0.077 RESID 55 (G): C 173.142 173.142 174.253 -1.111 RESID 55 (G): CA 46.222 46.222 45.190 1.032 RESID 55 (G): H 8.242 8.242 8.085 0.157 N HA C CA CB H RESID 3 (A): -2.074 0.800 0.008 -0.991 2.271 -0.046 RESID 4 (Y): -2.744 -0.184 -0.184 0.921 2.007 0.928 RESID 5 (R): 0.226 0.650 0.306 -0.947 3.942 1.187 RESID 6 (C): 5.854 -1.489 ----- 0.622 2.067 0.022 RESID 7 (P): ----- -0.107 0.257 1.000 1.385 ----- RESID 8 (V): 9.855 0.104 1.293 2.547 1.862 1.641 RESID 9 (C): 9.181 0.103 2.453 2.257 3.043 1.169 RESID 10 (D): -0.343 -0.565 0.124 4.789 -1.369 0.207 RESID 11 (Y): 9.187 -0.090 -1.199 2.749 1.283 0.493 RESID 12 (T): 8.777 0.379 -0.662 0.393 2.212 -0.121 RESID 13 (Y): 3.298 -0.385 -2.164 1.595 1.435 0.584 RESID 14 (D): 6.619 -0.216 -1.454 -1.151 2.563 0.311 RESID 15 (E): -1.965 -0.164 -1.674 0.088 3.638 -0.211 RESID 16 (G): -3.788 ----- 0.459 0.998 ----- 0.010 RESID 17 (K): -1.805 -0.059 1.397 0.686 1.793 -0.130 RESID 18 (G): -0.868 ----- 0.715 0.490 ----- 0.135 RESID 19 (D): -4.889 0.583 ----- -0.106 3.414 0.805 RESID 20 (P): ----- -0.078 1.736 1.480 1.107 ----- RESID 21 (R): 0.348 0.083 0.200 1.351 1.776 0.139 RESID 22 (E): -1.100 -0.035 -1.042 -0.312 2.890 -0.395 RESID 23 (G): -1.594 ----- 0.291 1.651 ----- -0.050 RESID 24 (F): 0.514 0.613 ----- -2.085 0.515 0.176 RESID 25 (P): ----- -0.025 0.064 0.944 1.543 ----- RESID 26 (A): 2.191 -0.806 -0.897 2.014 0.292 0.413 RESID 27 (G): -0.641 ----- -0.318 1.381 ----- -0.373 RESID 28 (T): -2.570 -0.200 -0.201 2.174 0.531 -0.397 RESID 29 (R): 3.207 -0.323 -0.154 0.798 2.353 0.228 RESID 30 (W): -1.489 -0.022 0.944 -1.472 2.924 1.640 RESID 31 (D): -4.359 -0.164 -0.769 0.496 1.094 -0.459 RESID 32 (Q): -0.851 -0.176 -0.821 -0.114 1.966 0.157 RESID 33 (I): 2.975 -0.352 ----- -0.819 1.299 -0.210 RESID 34 (P): ----- -0.448 -0.322 1.717 1.182 ----- RESID 35 (D): -3.222 -0.458 -0.910 2.224 0.850 -0.378 RESID 36 (D): -4.284 -0.146 -0.995 -1.351 -0.375 -0.244 RESID 37 (W): 1.685 -0.286 -2.352 2.765 0.460 -0.223 RESID 38 (C): -2.639 -0.056 -3.323 -2.273 2.453 -1.177 RESID 39 (C): 2.778 -1.079 ----- 1.042 3.187 -0.407 RESID 40 (P): ----- -0.385 0.025 -0.776 1.157 ----- RESID 41 (D): 4.048 0.035 -0.976 -0.508 1.834 0.139 RESID 42 (C): 3.283 0.239 1.044 -0.487 4.613 0.471 RESID 43 (S): 1.099 0.278 -1.075 -0.271 0.538 -0.453 RESID 44 (V): -3.392 0.182 1.335 0.741 0.451 1.082 RESID 45 (R): -1.786 0.196 -0.869 1.000 3.757 -0.802 RESID 46 (E): -1.799 0.705 -1.227 -1.766 3.435 0.403 RESID 47 (K): -2.234 -0.657 0.992 3.459 2.393 -0.466 RESID 48 (V): -6.511 0.081 -0.776 1.526 1.179 -0.159 RESID 49 (D): -0.653 0.464 0.467 0.117 3.268 0.807 RESID 50 (F): 2.212 0.241 0.988 0.683 2.116 0.727 RESID 51 (E): -3.023 -0.153 0.059 0.434 -0.306 0.423 RESID 52 (R): 4.569 0.040 -0.256 1.038 1.379 0.340 RESID 53 (M): 5.389 -0.345 1.751 1.301 1.480 0.373 RESID 54 (G): 2.003 ----- 0.299 1.562 ----- 0.725 RESID 55 (G): -0.077 ----- -1.111 1.032 ----- 0.157 DATA CS_STAT_INFO N RMS: 3.930 ppm Count: 49 Average Difference: -0.609 +/- 3.923 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 56 Average Difference: 0.051 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 49 Average Difference: 0.215 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 54 Average Difference: -0.669 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 2.162 ppm Count: 48 Average Difference: -1.795 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 49 Average Difference: -0.199 +/- 0.586 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 118.254 1.447 RESID 2 (T): HA 4.410 4.410 4.594 -0.184 RESID 2 (T): C 171.369 171.369 172.703 -1.334 RESID 2 (T): CA 61.966 61.966 62.194 -0.228 RESID 2 (T): CB 71.197 71.197 70.076 1.121 RESID 2 (T): H 9.154 9.154 8.710 0.444 RESID 3 (A): N 125.223 125.223 127.160 -1.937 RESID 3 (A): HA 5.485 5.485 4.684 0.801 RESID 3 (A): C 174.550 174.550 174.972 -0.422 RESID 3 (A): CA 51.136 51.136 51.939 -0.803 RESID 3 (A): CB 23.236 23.236 21.194 2.042 RESID 3 (A): H 8.067 8.067 7.991 0.076 RESID 4 (Y): N 119.327 119.327 123.033 -3.706 RESID 4 (Y): HA 4.834 4.834 5.277 -0.443 RESID 4 (Y): C 174.331 174.331 175.198 -0.867 RESID 4 (Y): CA 57.792 57.792 57.436 0.356 RESID 4 (Y): CB 44.073 44.073 41.119 2.954 RESID 4 (Y): H 9.008 9.008 8.454 0.554 RESID 5 (R): N 122.617 122.617 124.225 -1.608 RESID 5 (R): HA 5.482 5.482 4.754 0.728 RESID 5 (R): C 174.456 174.456 174.030 0.426 RESID 5 (R): CA 54.571 54.571 55.052 -0.481 RESID 5 (R): CB 36.478 36.478 32.133 4.345 RESID 5 (R): H 9.374 9.374 8.149 1.225 RESID 6 (C): N 131.493 131.493 124.956 6.537 RESID 6 (C): HA 3.306 3.306 4.629 -1.323 RESID 6 (C): CA 57.218 57.218 55.877 1.341 RESID 6 (C): CB 32.612 32.612 30.037 2.575 RESID 6 (C): H 9.180 9.180 8.917 0.263 RESID 7 (P): HA 4.383 4.383 4.701 -0.318 RESID 7 (P): C 177.281 177.281 176.273 1.008 RESID 7 (P): CA 64.699 64.699 64.066 0.633 RESID 7 (P): CB 33.138 33.138 31.978 1.160 RESID 8 (V): N 125.048 125.048 114.944 10.104 RESID 8 (V): HA 3.865 3.865 3.790 0.075 RESID 8 (V): C 177.405 177.405 176.487 0.918 RESID 8 (V): CA 66.224 66.224 64.147 2.077 RESID 8 (V): CB 33.281 33.281 30.857 2.424 RESID 8 (V): H 9.396 9.396 7.979 1.417 RESID 9 (C): N 121.339 121.339 114.111 7.228 RESID 9 (C): HA 4.843 4.843 4.815 0.028 RESID 9 (C): C 176.232 176.232 173.600 2.632 RESID 9 (C): CA 59.872 59.872 58.573 1.299 RESID 9 (C): CB 33.899 33.899 30.993 2.906 RESID 9 (C): H 8.536 8.536 7.335 1.201 RESID 10 (D): N 118.066 118.066 117.158 0.908 RESID 10 (D): HA 4.231 4.231 4.830 -0.599 RESID 10 (D): C 175.398 175.398 175.352 0.046 RESID 10 (D): CA 58.005 58.005 52.943 5.062 RESID 10 (D): CB 41.320 41.320 42.422 -1.102 RESID 10 (D): H 7.829 7.829 7.878 -0.049 RESID 11 (Y): N 127.926 127.926 118.911 9.015 RESID 11 (Y): HA 4.163 4.163 4.400 -0.237 RESID 11 (Y): C 174.865 174.865 176.363 -1.498 RESID 11 (Y): CA 62.639 62.639 59.917 2.722 RESID 11 (Y): CB 40.242 40.242 39.088 1.154 RESID 11 (Y): H 9.158 9.158 8.599 0.559 RESID 12 (T): N 122.867 122.867 114.381 8.486 RESID 12 (T): HA 5.097 5.097 4.510 0.587 RESID 12 (T): C 172.419 172.419 173.535 -1.116 RESID 12 (T): CA 61.689 61.689 61.403 0.286 RESID 12 (T): CB 72.538 72.538 70.289 2.249 RESID 12 (T): H 7.803 7.803 8.431 -0.628 RESID 13 (Y): N 128.551 128.551 122.245 6.306 RESID 13 (Y): HA 4.498 4.498 4.871 -0.373 RESID 13 (Y): C 172.434 172.434 174.148 -1.714 RESID 13 (Y): CA 58.937 58.937 56.278 2.659 RESID 13 (Y): CB 41.423 41.423 39.285 2.138 RESID 13 (Y): H 9.633 9.633 7.968 1.665 RESID 14 (D): N 130.010 130.010 123.867 6.143 RESID 14 (D): HA 4.772 4.772 4.688 0.084 RESID 14 (D): C 175.913 175.913 177.787 -1.874 RESID 14 (D): CA 52.819 52.819 53.447 -0.628 RESID 14 (D): CB 44.883 44.883 42.776 2.107 RESID 14 (D): H 8.871 8.871 8.403 0.468 RESID 15 (E): N 124.543 124.543 127.078 -2.535 RESID 15 (E): HA 3.871 3.871 4.229 -0.358 RESID 15 (E): C 177.377 177.377 177.592 -0.215 RESID 15 (E): CA 59.851 59.851 58.346 1.505 RESID 15 (E): CB 33.567 33.567 29.345 4.222 RESID 15 (E): H 8.513 8.513 8.827 -0.314 RESID 16 (G): N 101.955 101.955 104.913 -2.958 RESID 16 (G): C 175.805 175.805 175.150 0.655 RESID 16 (G): CA 47.481 47.481 45.351 2.130 RESID 16 (G): H 8.415 8.415 8.475 -0.060 RESID 17 (K): N 118.967 118.967 122.221 -3.254 RESID 17 (K): HA 4.243 4.243 4.367 -0.124 RESID 17 (K): C 178.731 178.731 176.990 1.741 RESID 17 (K): CA 57.830 57.830 55.495 2.335 RESID 17 (K): CB 35.378 35.378 34.807 0.571 RESID 17 (K): H 7.518 7.518 7.796 -0.278 RESID 18 (G): N 105.920 105.920 109.505 -3.585 RESID 18 (G): C 174.014 174.014 174.520 -0.506 RESID 18 (G): CA 45.196 45.196 45.139 0.057 RESID 18 (G): H 8.340 8.340 7.901 0.439 RESID 19 (D): N 115.186 115.186 125.363 -10.177 RESID 19 (D): HA 4.999 4.999 5.066 -0.067 RESID 19 (D): CA 53.849 53.849 51.335 2.514 RESID 19 (D): CB 42.778 42.778 42.068 0.710 RESID 19 (D): H 9.398 9.398 8.042 1.356 RESID 20 (P): HA 4.085 4.085 4.514 -0.429 RESID 20 (P): C 179.781 179.781 178.241 1.540 RESID 20 (P): CA 65.698 65.698 64.336 1.362 RESID 20 (P): CB 33.153 33.153 31.980 1.173 RESID 21 (R): N 119.558 119.558 119.111 0.447 RESID 21 (R): HA 4.035 4.035 4.158 -0.123 RESID 21 (R): C 178.035 178.035 177.048 0.987 RESID 21 (R): CA 60.027 60.027 58.234 1.792 RESID 21 (R): CB 30.792 30.792 29.502 1.290 RESID 21 (R): H 8.130 8.130 8.367 -0.237 RESID 22 (E): N 115.743 115.743 118.110 -2.367 RESID 22 (E): HA 4.088 4.088 4.361 -0.273 RESID 22 (E): C 175.223 175.223 176.070 -0.847 RESID 22 (E): CA 55.606 55.606 55.340 0.265 RESID 22 (E): CB 32.615 32.615 28.913 3.702 RESID 22 (E): H 7.351 7.351 7.440 -0.089 RESID 23 (G): N 104.201 104.201 107.628 -3.427 RESID 23 (G): C 173.653 173.653 173.283 0.370 RESID 23 (G): CA 46.150 46.150 45.522 0.629 RESID 23 (G): H 7.418 7.418 7.595 -0.177 RESID 24 (F): N 119.913 119.913 118.645 1.268 RESID 24 (F): HA 5.348 5.348 4.837 0.511 RESID 24 (F): CA 52.426 52.426 54.137 -1.711 RESID 24 (F): CB 40.179 40.179 39.231 0.948 RESID 24 (F): H 7.332 7.332 7.232 0.100 RESID 25 (P): HA 4.380 4.380 4.526 -0.146 RESID 25 (P): C 176.423 176.423 176.489 -0.066 RESID 25 (P): CA 63.164 63.164 62.429 0.735 RESID 25 (P): CB 33.773 33.773 32.384 1.389 RESID 26 (A): N 125.017 125.017 122.238 2.779 RESID 26 (A): HA 3.410 3.410 3.895 -0.485 RESID 26 (A): C 177.828 177.828 178.489 -0.661 RESID 26 (A): CA 55.354 55.354 53.296 2.058 RESID 26 (A): CB 18.850 18.850 18.858 -0.008 RESID 26 (A): H 8.807 8.807 8.327 0.480 RESID 27 (G): N 112.134 112.134 112.682 -0.548 RESID 27 (G): C 174.600 174.600 174.936 -0.336 RESID 27 (G): CA 46.388 46.388 44.894 1.494 RESID 27 (G): H 8.047 8.047 8.874 -0.827 RESID 28 (T): N 117.918 117.918 121.646 -3.728 RESID 28 (T): HA 3.864 3.864 4.051 -0.187 RESID 28 (T): C 174.146 174.146 174.014 0.132 RESID 28 (T): CA 65.904 65.904 64.096 1.808 RESID 28 (T): CB 68.895 68.895 68.696 0.199 RESID 28 (T): H 7.629 7.629 7.895 -0.266 RESID 29 (R): N 129.298 129.298 127.088 2.210 RESID 29 (R): HA 4.233 4.233 4.369 -0.136 RESID 29 (R): C 177.469 177.469 177.783 -0.314 RESID 29 (R): CA 56.070 56.070 55.083 0.987 RESID 29 (R): CB 32.377 32.377 32.186 0.191 RESID 29 (R): H 8.621 8.621 8.216 0.405 RESID 30 (W): N 123.961 123.961 123.006 0.955 RESID 30 (W): HA 3.985 3.985 4.203 -0.218 RESID 30 (W): C 178.407 178.407 176.760 1.647 RESID 30 (W): CA 60.243 60.243 58.985 1.258 RESID 30 (W): CB 32.213 32.213 28.563 3.650 RESID 30 (W): H 10.310 10.310 8.761 1.549 RESID 31 (D): N 111.781 111.781 119.257 -7.476 RESID 31 (D): HA 4.093 4.093 3.984 0.109 RESID 31 (D): C 176.435 176.435 176.946 -0.511 RESID 31 (D): CA 56.056 56.056 56.046 0.010 RESID 31 (D): CB 40.739 40.739 39.638 1.101 RESID 31 (D): H 8.042 8.042 7.360 0.682 RESID 32 (Q): N 117.006 117.006 116.293 0.713 RESID 32 (Q): HA 3.949 3.949 4.040 -0.091 RESID 32 (Q): C 175.655 175.655 176.941 -1.286 RESID 32 (Q): CA 56.282 56.282 55.536 0.746 RESID 32 (Q): CB 30.867 30.867 28.660 2.207 RESID 32 (Q): H 7.787 7.787 7.629 0.158 RESID 33 (I): N 125.130 125.130 121.698 3.432 RESID 33 (I): HA 3.306 3.306 3.614 -0.308 RESID 33 (I): CA 59.158 59.158 58.224 0.934 RESID 33 (I): CB 38.472 38.472 36.630 1.841 RESID 33 (I): H 6.746 6.746 7.114 -0.368 RESID 34 (P): HA 4.067 4.067 4.536 -0.469 RESID 34 (P): C 176.375 176.375 177.588 -1.213 RESID 34 (P): CA 64.319 64.319 62.552 1.767 RESID 34 (P): CB 33.598 33.598 32.511 1.087 RESID 35 (D): N 119.176 119.176 122.820 -3.644 RESID 35 (D): HA 4.070 4.070 4.479 -0.409 RESID 35 (D): C 175.841 175.841 176.407 -0.566 RESID 35 (D): CA 57.984 57.984 56.229 1.755 RESID 35 (D): CB 41.663 41.663 40.681 0.982 RESID 35 (D): H 8.323 8.323 8.787 -0.464 RESID 36 (D): N 113.960 113.960 118.137 -4.177 RESID 36 (D): HA 4.484 4.484 4.638 -0.154 RESID 36 (D): C 175.704 175.704 176.483 -0.779 RESID 36 (D): CA 53.225 53.225 54.111 -0.886 RESID 36 (D): CB 40.353 40.353 40.696 -0.343 RESID 36 (D): H 8.035 8.035 8.227 -0.192 RESID 37 (W): N 123.373 123.373 123.162 0.211 RESID 37 (W): HA 4.175 4.175 4.440 -0.265 RESID 37 (W): C 174.365 174.365 176.584 -2.219 RESID 37 (W): CA 60.445 60.445 57.335 3.110 RESID 37 (W): CB 30.338 30.338 30.056 0.282 RESID 37 (W): H 7.524 7.524 7.802 -0.278 RESID 38 (C): N 122.179 122.179 124.383 -2.204 RESID 38 (C): HA 4.553 4.553 4.783 -0.230 RESID 38 (C): C 170.825 170.825 174.054 -3.229 RESID 38 (C): CA 56.470 56.470 57.208 -0.738 RESID 38 (C): CB 31.776 31.776 28.851 2.925 RESID 38 (C): H 6.987 6.987 8.104 -1.117 RESID 39 (C): N 122.613 122.613 124.086 -1.473 RESID 39 (C): HA 3.585 3.585 4.910 -1.325 RESID 39 (C): CA 58.215 58.215 56.299 1.916 RESID 39 (C): CB 32.590 32.590 30.471 2.119 RESID 39 (C): H 8.053 8.053 8.877 -0.824 RESID 40 (P): HA 3.989 3.989 4.357 -0.368 RESID 40 (P): C 176.898 176.898 177.030 -0.132 RESID 40 (P): CA 64.560 64.560 65.307 -0.747 RESID 40 (P): CB 33.524 33.524 32.216 1.308 RESID 41 (D): N 122.580 122.580 118.175 4.405 RESID 41 (D): HA 4.673 4.673 4.646 0.027 RESID 41 (D): C 177.521 177.521 178.496 -0.975 RESID 41 (D): CA 56.575 56.575 57.196 -0.621 RESID 41 (D): CB 42.949 42.949 41.280 1.669 RESID 41 (D): H 8.514 8.514 8.300 0.214 RESID 42 (C): N 120.989 120.989 119.095 1.894 RESID 42 (C): HA 4.575 4.575 4.183 0.392 RESID 42 (C): C 176.608 176.608 176.996 -0.388 RESID 42 (C): CA 60.702 60.702 61.865 -1.163 RESID 42 (C): CB 32.325 32.325 26.651 5.674 RESID 42 (C): H 8.489 8.489 8.216 0.273 RESID 43 (S): N 114.015 114.015 116.959 -2.944 RESID 43 (S): HA 4.552 4.552 4.281 0.271 RESID 43 (S): C 174.781 174.781 175.559 -0.778 RESID 43 (S): CA 60.651 60.651 61.122 -0.471 RESID 43 (S): CB 63.609 63.609 63.014 0.595 RESID 43 (S): H 7.259 7.259 8.081 -0.822 RESID 44 (V): N 113.888 113.888 112.450 1.438 RESID 44 (V): HA 4.391 4.391 4.412 -0.021 RESID 44 (V): C 176.216 176.216 174.688 1.528 RESID 44 (V): CA 63.184 63.184 61.111 2.073 RESID 44 (V): CB 33.595 33.595 31.885 1.710 RESID 44 (V): H 8.640 8.640 7.592 1.048 RESID 45 (R): N 119.350 119.350 121.624 -2.274 RESID 45 (R): HA 4.726 4.726 4.554 0.172 RESID 45 (R): C 174.378 174.378 175.153 -0.775 RESID 45 (R): CA 54.492 54.492 54.427 0.065 RESID 45 (R): CB 34.247 34.247 32.595 1.652 RESID 45 (R): H 6.674 6.674 7.987 -1.313 RESID 46 (E): N 122.707 122.707 123.506 -0.799 RESID 46 (E): HA 4.795 4.795 4.201 0.594 RESID 46 (E): C 176.797 176.797 178.018 -1.221 RESID 46 (E): CA 55.819 55.819 57.397 -1.578 RESID 46 (E): CB 33.988 33.988 30.231 3.757 RESID 46 (E): H 9.287 9.287 8.613 0.674 RESID 47 (K): N 121.213 121.213 124.541 -3.328 RESID 47 (K): HA 3.633 3.633 4.173 -0.540 RESID 47 (K): C 179.071 179.071 178.841 0.230 RESID 47 (K): CA 61.748 61.748 59.184 2.564 RESID 47 (K): CB 35.084 35.084 32.466 2.618 RESID 47 (K): H 8.229 8.229 8.783 -0.554 RESID 48 (V): N 112.335 112.335 118.238 -5.903 RESID 48 (V): HA 4.088 4.088 3.833 0.255 RESID 48 (V): C 175.267 175.267 176.177 -0.910 RESID 48 (V): CA 65.023 65.023 64.423 0.600 RESID 48 (V): CB 32.425 32.425 31.689 0.736 RESID 48 (V): H 7.813 7.813 7.919 -0.106 RESID 49 (D): N 118.790 118.790 118.826 -0.036 RESID 49 (D): HA 4.879 4.879 4.399 0.480 RESID 49 (D): C 177.232 177.232 176.611 0.621 RESID 49 (D): CA 55.900 55.900 55.741 0.159 RESID 49 (D): CB 44.292 44.292 41.012 3.280 RESID 49 (D): H 8.360 8.360 7.697 0.662 RESID 50 (F): N 121.477 121.477 120.121 1.356 RESID 50 (F): HA 4.528 4.528 4.293 0.235 RESID 50 (F): C 176.351 176.351 175.449 0.902 RESID 50 (F): CA 60.576 60.576 59.606 0.970 RESID 50 (F): CB 41.373 41.373 39.306 2.067 RESID 50 (F): H 8.227 8.227 7.639 0.588 RESID 51 (E): N 120.869 120.869 122.305 -1.436 RESID 51 (E): HA 4.583 4.583 4.657 -0.074 RESID 51 (E): C 175.785 175.785 175.420 0.365 RESID 51 (E): CA 55.664 55.664 54.729 0.935 RESID 51 (E): CB 33.082 33.082 32.565 0.517 RESID 51 (E): H 9.170 9.170 8.329 0.841 RESID 52 (R): N 126.629 126.629 121.767 4.862 RESID 52 (R): HA 3.657 3.657 4.700 -1.043 RESID 52 (R): C 176.531 176.531 176.490 0.041 RESID 52 (R): CA 57.361 57.361 55.872 1.489 RESID 52 (R): CB 31.394 31.394 31.274 0.120 RESID 52 (R): H 8.810 8.810 8.568 0.242 RESID 53 (M): N 127.146 127.146 125.270 1.876 RESID 53 (M): HA 4.358 4.358 4.424 -0.066 RESID 53 (M): C 176.545 176.545 176.849 -0.304 RESID 53 (M): CA 56.209 56.209 55.275 0.934 RESID 53 (M): CB 33.611 33.611 32.943 0.668 RESID 53 (M): H 8.561 8.561 8.555 0.006 RESID 54 (G): N 109.727 109.727 108.194 1.533 RESID 54 (G): C 174.379 174.379 174.656 -0.277 RESID 54 (G): CA 46.320 46.320 44.827 1.493 RESID 54 (G): H 8.286 8.286 8.004 0.282 RESID 55 (G): N 109.085 109.085 108.931 0.154 RESID 55 (G): C 173.142 173.142 174.841 -1.699 RESID 55 (G): CA 46.222 46.222 45.381 0.841 RESID 55 (G): H 8.242 8.242 8.437 -0.195 N HA C CA CB H RESID 3 (A): -1.937 0.801 -0.422 -0.803 2.042 0.076 RESID 4 (Y): -3.706 -0.443 -0.867 0.356 2.954 0.554 RESID 5 (R): -1.608 0.728 0.426 -0.481 4.345 1.225 RESID 6 (C): 6.537 -1.323 ----- 1.341 2.575 0.263 RESID 7 (P): ----- -0.318 1.008 0.633 1.160 ----- RESID 8 (V): 10.104 0.075 0.918 2.077 2.424 1.417 RESID 9 (C): 7.228 0.028 2.632 1.299 2.906 1.201 RESID 10 (D): 0.908 -0.599 0.046 5.062 -1.102 -0.049 RESID 11 (Y): 9.015 -0.237 -1.498 2.722 1.154 0.559 RESID 12 (T): 8.486 0.587 -1.116 0.286 2.249 -0.628 RESID 13 (Y): 6.306 -0.373 -1.714 2.659 2.138 1.665 RESID 14 (D): 6.143 0.084 -1.874 -0.628 2.107 0.468 RESID 15 (E): -2.535 -0.358 -0.215 1.505 4.222 -0.314 RESID 16 (G): -2.958 ----- 0.655 2.130 ----- -0.060 RESID 17 (K): -3.254 -0.124 1.741 2.335 0.571 -0.278 RESID 18 (G): -3.585 ----- -0.506 0.057 ----- 0.439 RESID 19 (D): -10.177 -0.067 ----- 2.514 0.710 1.356 RESID 20 (P): ----- -0.429 1.540 1.362 1.173 ----- RESID 21 (R): 0.447 -0.123 0.987 1.792 1.290 -0.237 RESID 22 (E): -2.367 -0.273 -0.847 0.265 3.702 -0.089 RESID 23 (G): -3.427 ----- 0.370 0.629 ----- -0.177 RESID 24 (F): 1.268 0.511 ----- -1.711 0.948 0.100 RESID 25 (P): ----- -0.146 -0.066 0.735 1.389 ----- RESID 26 (A): 2.779 -0.485 -0.661 2.058 -0.008 0.480 RESID 27 (G): -0.548 ----- -0.336 1.494 ----- -0.827 RESID 28 (T): -3.728 -0.187 0.132 1.808 0.199 -0.266 RESID 29 (R): 2.210 -0.136 -0.314 0.987 0.191 0.405 RESID 30 (W): 0.955 -0.218 1.647 1.258 3.650 1.549 RESID 31 (D): -7.476 0.109 -0.511 0.010 1.101 0.682 RESID 32 (Q): 0.713 -0.091 -1.286 0.746 2.207 0.158 RESID 33 (I): 3.432 -0.308 ----- 0.934 1.841 -0.368 RESID 34 (P): ----- -0.469 -1.213 1.767 1.087 ----- RESID 35 (D): -3.644 -0.409 -0.566 1.755 0.982 -0.464 RESID 36 (D): -4.177 -0.154 -0.779 -0.886 -0.343 -0.192 RESID 37 (W): 0.211 -0.265 -2.219 3.110 0.282 -0.278 RESID 38 (C): -2.204 -0.230 -3.229 -0.738 2.925 -1.117 RESID 39 (C): -1.473 -1.325 ----- 1.916 2.119 -0.824 RESID 40 (P): ----- -0.368 -0.132 -0.747 1.308 ----- RESID 41 (D): 4.405 0.027 -0.975 -0.621 1.669 0.214 RESID 42 (C): 1.894 0.392 -0.388 -1.163 5.674 0.273 RESID 43 (S): -2.944 0.271 -0.778 -0.471 0.595 -0.822 RESID 44 (V): 1.438 -0.021 1.528 2.073 1.710 1.048 RESID 45 (R): -2.274 0.172 -0.775 0.065 1.652 -1.313 RESID 46 (E): -0.799 0.594 -1.221 -1.578 3.757 0.674 RESID 47 (K): -3.328 -0.540 0.230 2.564 2.618 -0.554 RESID 48 (V): -5.903 0.255 -0.910 0.600 0.736 -0.106 RESID 49 (D): -0.036 0.480 0.621 0.159 3.280 0.662 RESID 50 (F): 1.356 0.235 0.902 0.970 2.067 0.588 RESID 51 (E): -1.436 -0.074 0.365 0.935 0.517 0.841 RESID 52 (R): 4.862 -1.043 0.041 1.489 0.120 0.242 RESID 53 (M): 1.876 -0.066 -0.304 0.934 0.668 0.006 RESID 54 (G): 1.533 ----- -0.277 1.493 ----- 0.282 RESID 55 (G): 0.154 ----- -1.699 0.841 ----- -0.195 DATA CS_STAT_INFO N RMS: 4.201 ppm Count: 49 Average Difference: -0.208 +/- 4.239 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 56 Average Difference: 0.088 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 49 Average Difference: 0.270 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.588 ppm Count: 54 Average Difference: -0.920 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 2.181 ppm Count: 48 Average Difference: -1.722 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 49 Average Difference: -0.178 +/- 0.684 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 118.895 0.806 RESID 2 (T): HA 4.410 4.410 4.428 -0.018 RESID 2 (T): C 171.369 171.369 173.247 -1.878 RESID 2 (T): CA 61.966 61.966 62.218 -0.251 RESID 2 (T): CB 71.197 71.197 69.573 1.624 RESID 2 (T): H 9.154 9.154 8.401 0.753 RESID 3 (A): N 125.223 125.223 127.643 -2.420 RESID 3 (A): HA 5.485 5.485 4.547 0.938 RESID 3 (A): C 174.550 174.550 174.894 -0.344 RESID 3 (A): CA 51.136 51.136 52.075 -0.939 RESID 3 (A): CB 23.236 23.236 21.051 2.185 RESID 3 (A): H 8.067 8.067 7.920 0.147 RESID 4 (Y): N 119.327 119.327 123.702 -4.375 RESID 4 (Y): HA 4.834 4.834 5.354 -0.520 RESID 4 (Y): C 174.331 174.331 175.151 -0.820 RESID 4 (Y): CA 57.792 57.792 57.329 0.463 RESID 4 (Y): CB 44.073 44.073 40.737 3.336 RESID 4 (Y): H 9.008 9.008 8.449 0.559 RESID 5 (R): N 122.617 122.617 124.808 -2.191 RESID 5 (R): HA 5.482 5.482 4.785 0.697 RESID 5 (R): C 174.456 174.456 174.617 -0.161 RESID 5 (R): CA 54.571 54.571 55.780 -1.209 RESID 5 (R): CB 36.478 36.478 32.973 3.505 RESID 5 (R): H 9.374 9.374 8.187 1.187 RESID 6 (C): N 131.493 131.493 125.996 5.497 RESID 6 (C): HA 3.306 3.306 4.786 -1.480 RESID 6 (C): CA 57.218 57.218 56.269 0.949 RESID 6 (C): CB 32.612 32.612 30.106 2.506 RESID 6 (C): H 9.180 9.180 9.299 -0.119 RESID 7 (P): HA 4.383 4.383 4.507 -0.124 RESID 7 (P): C 177.281 177.281 176.811 0.470 RESID 7 (P): CA 64.699 64.699 64.128 0.571 RESID 7 (P): CB 33.138 33.138 32.139 0.999 RESID 8 (V): N 125.048 125.048 116.009 9.039 RESID 8 (V): HA 3.865 3.865 3.768 0.097 RESID 8 (V): C 177.405 177.405 176.224 1.181 RESID 8 (V): CA 66.224 66.224 64.400 1.825 RESID 8 (V): CB 33.281 33.281 31.379 1.902 RESID 8 (V): H 9.396 9.396 7.673 1.723 RESID 9 (C): N 121.339 121.339 114.070 7.269 RESID 9 (C): HA 4.843 4.843 4.754 0.089 RESID 9 (C): C 176.232 176.232 173.828 2.404 RESID 9 (C): CA 59.872 59.872 58.121 1.751 RESID 9 (C): CB 33.899 33.899 30.650 3.249 RESID 9 (C): H 8.536 8.536 7.455 1.081 RESID 10 (D): N 118.066 118.066 117.699 0.367 RESID 10 (D): HA 4.231 4.231 4.950 -0.719 RESID 10 (D): C 175.398 175.398 175.251 0.147 RESID 10 (D): CA 58.005 58.005 53.145 4.860 RESID 10 (D): CB 41.320 41.320 42.654 -1.334 RESID 10 (D): H 7.829 7.829 7.826 0.003 RESID 11 (Y): N 127.926 127.926 119.554 8.372 RESID 11 (Y): HA 4.163 4.163 4.406 -0.243 RESID 11 (Y): C 174.865 174.865 175.850 -0.985 RESID 11 (Y): CA 62.639 62.639 60.398 2.241 RESID 11 (Y): CB 40.242 40.242 39.113 1.129 RESID 11 (Y): H 9.158 9.158 9.051 0.107 RESID 12 (T): N 122.867 122.867 115.240 7.627 RESID 12 (T): HA 5.097 5.097 4.475 0.622 RESID 12 (T): C 172.419 172.419 173.768 -1.349 RESID 12 (T): CA 61.689 61.689 61.462 0.228 RESID 12 (T): CB 72.538 72.538 70.308 2.230 RESID 12 (T): H 7.803 7.803 8.214 -0.411 RESID 13 (Y): N 128.551 128.551 124.417 4.134 RESID 13 (Y): HA 4.498 4.498 4.956 -0.458 RESID 13 (Y): C 172.434 172.434 173.776 -1.342 RESID 13 (Y): CA 58.937 58.937 56.082 2.855 RESID 13 (Y): CB 41.423 41.423 39.283 2.140 RESID 13 (Y): H 9.633 9.633 7.985 1.648 RESID 14 (D): N 130.010 130.010 124.176 5.834 RESID 14 (D): HA 4.772 4.772 4.584 0.188 RESID 14 (D): C 175.913 175.913 177.119 -1.206 RESID 14 (D): CA 52.819 52.819 53.568 -0.749 RESID 14 (D): CB 44.883 44.883 42.662 2.221 RESID 14 (D): H 8.871 8.871 8.211 0.660 RESID 15 (E): N 124.543 124.543 125.304 -0.761 RESID 15 (E): HA 3.871 3.871 4.087 -0.216 RESID 15 (E): C 177.377 177.377 178.764 -1.387 RESID 15 (E): CA 59.851 59.851 60.151 -0.300 RESID 15 (E): CB 33.567 33.567 30.020 3.547 RESID 15 (E): H 8.513 8.513 8.798 -0.285 RESID 16 (G): N 101.955 101.955 106.019 -4.064 RESID 16 (G): C 175.805 175.805 175.931 -0.126 RESID 16 (G): CA 47.481 47.481 46.166 1.315 RESID 16 (G): H 8.415 8.415 7.982 0.433 RESID 17 (K): N 118.967 118.967 122.505 -3.538 RESID 17 (K): HA 4.243 4.243 4.049 0.194 RESID 17 (K): C 178.731 178.731 177.369 1.362 RESID 17 (K): CA 57.830 57.830 56.831 0.999 RESID 17 (K): CB 35.378 35.378 32.885 2.493 RESID 17 (K): H 7.518 7.518 8.107 -0.589 RESID 18 (G): N 105.920 105.920 109.601 -3.681 RESID 18 (G): C 174.014 174.014 174.404 -0.390 RESID 18 (G): CA 45.196 45.196 45.619 -0.423 RESID 18 (G): H 8.340 8.340 7.768 0.572 RESID 19 (D): N 115.186 115.186 124.481 -9.295 RESID 19 (D): HA 4.999 4.999 5.079 -0.080 RESID 19 (D): CA 53.849 53.849 51.289 2.560 RESID 19 (D): CB 42.778 42.778 41.824 0.954 RESID 19 (D): H 9.398 9.398 8.155 1.243 RESID 20 (P): HA 4.085 4.085 4.379 -0.294 RESID 20 (P): C 179.781 179.781 178.033 1.748 RESID 20 (P): CA 65.698 65.698 64.139 1.558 RESID 20 (P): CB 33.153 33.153 32.117 1.036 RESID 21 (R): N 119.558 119.558 118.913 0.645 RESID 21 (R): HA 4.035 4.035 4.190 -0.155 RESID 21 (R): C 178.035 178.035 176.795 1.240 RESID 21 (R): CA 60.027 60.027 58.431 1.596 RESID 21 (R): CB 30.792 30.792 28.938 1.854 RESID 21 (R): H 8.130 8.130 8.443 -0.313 RESID 22 (E): N 115.743 115.743 118.860 -3.117 RESID 22 (E): HA 4.088 4.088 4.309 -0.221 RESID 22 (E): C 175.223 175.223 175.670 -0.447 RESID 22 (E): CA 55.606 55.606 55.534 0.072 RESID 22 (E): CB 32.615 32.615 28.777 3.838 RESID 22 (E): H 7.351 7.351 7.582 -0.231 RESID 23 (G): N 104.201 104.201 106.548 -2.347 RESID 23 (G): C 173.653 173.653 173.697 -0.044 RESID 23 (G): CA 46.150 46.150 45.494 0.656 RESID 23 (G): H 7.418 7.418 7.593 -0.175 RESID 24 (F): N 119.913 119.913 118.949 0.964 RESID 24 (F): HA 5.348 5.348 4.822 0.526 RESID 24 (F): CA 52.426 52.426 54.098 -1.672 RESID 24 (F): CB 40.179 40.179 39.222 0.957 RESID 24 (F): H 7.332 7.332 7.172 0.160 RESID 25 (P): HA 4.380 4.380 4.544 -0.164 RESID 25 (P): C 176.423 176.423 176.406 0.017 RESID 25 (P): CA 63.164 63.164 62.093 1.071 RESID 25 (P): CB 33.773 33.773 32.421 1.352 RESID 26 (A): N 125.017 125.017 121.027 3.990 RESID 26 (A): HA 3.410 3.410 4.002 -0.592 RESID 26 (A): C 177.828 177.828 178.761 -0.933 RESID 26 (A): CA 55.354 55.354 53.544 1.810 RESID 26 (A): CB 18.850 18.850 18.550 0.300 RESID 26 (A): H 8.807 8.807 8.301 0.506 RESID 27 (G): N 112.134 112.134 113.358 -1.224 RESID 27 (G): C 174.600 174.600 174.681 -0.081 RESID 27 (G): CA 46.388 46.388 44.721 1.667 RESID 27 (G): H 8.047 8.047 8.650 -0.603 RESID 28 (T): N 117.918 117.918 118.842 -0.924 RESID 28 (T): HA 3.864 3.864 4.028 -0.164 RESID 28 (T): C 174.146 174.146 174.110 0.036 RESID 28 (T): CA 65.904 65.904 64.365 1.539 RESID 28 (T): CB 68.895 68.895 69.385 -0.490 RESID 28 (T): H 7.629 7.629 7.808 -0.179 RESID 29 (R): N 129.298 129.298 127.475 1.823 RESID 29 (R): HA 4.233 4.233 4.139 0.094 RESID 29 (R): C 177.469 177.469 177.230 0.239 RESID 29 (R): CA 56.070 56.070 55.532 0.538 RESID 29 (R): CB 32.377 32.377 30.326 2.051 RESID 29 (R): H 8.621 8.621 8.577 0.044 RESID 30 (W): N 123.961 123.961 125.248 -1.287 RESID 30 (W): HA 3.985 3.985 4.007 -0.022 RESID 30 (W): C 178.407 178.407 175.380 3.027 RESID 30 (W): CA 60.243 60.243 58.606 1.637 RESID 30 (W): CB 32.213 32.213 28.528 3.685 RESID 30 (W): H 10.310 10.310 8.626 1.684 RESID 31 (D): N 111.781 111.781 115.311 -3.530 RESID 31 (D): HA 4.093 4.093 4.227 -0.134 RESID 31 (D): C 176.435 176.435 177.044 -0.609 RESID 31 (D): CA 56.056 56.056 55.234 0.822 RESID 31 (D): CB 40.739 40.739 39.155 1.584 RESID 31 (D): H 8.042 8.042 7.069 0.973 RESID 32 (Q): N 117.006 117.006 118.148 -1.142 RESID 32 (Q): HA 3.949 3.949 4.080 -0.131 RESID 32 (Q): C 175.655 175.655 176.777 -1.122 RESID 32 (Q): CA 56.282 56.282 55.828 0.454 RESID 32 (Q): CB 30.867 30.867 28.514 2.353 RESID 32 (Q): H 7.787 7.787 7.344 0.443 RESID 33 (I): N 125.130 125.130 122.111 3.019 RESID 33 (I): HA 3.306 3.306 3.744 -0.438 RESID 33 (I): CA 59.158 59.158 58.788 0.370 RESID 33 (I): CB 38.472 38.472 36.454 2.018 RESID 33 (I): H 6.746 6.746 7.167 -0.421 RESID 34 (P): HA 4.067 4.067 4.596 -0.529 RESID 34 (P): C 176.375 176.375 177.596 -1.221 RESID 34 (P): CA 64.319 64.319 62.638 1.681 RESID 34 (P): CB 33.598 33.598 32.287 1.311 RESID 35 (D): N 119.176 119.176 123.147 -3.971 RESID 35 (D): HA 4.070 4.070 4.443 -0.373 RESID 35 (D): C 175.841 175.841 176.281 -0.440 RESID 35 (D): CA 57.984 57.984 55.488 2.496 RESID 35 (D): CB 41.663 41.663 40.229 1.434 RESID 35 (D): H 8.323 8.323 8.831 -0.508 RESID 36 (D): N 113.960 113.960 117.881 -3.921 RESID 36 (D): HA 4.484 4.484 4.610 -0.126 RESID 36 (D): C 175.704 175.704 176.887 -1.183 RESID 36 (D): CA 53.225 53.225 54.838 -1.613 RESID 36 (D): CB 40.353 40.353 40.550 -0.197 RESID 36 (D): H 8.035 8.035 8.191 -0.156 RESID 37 (W): N 123.373 123.373 122.590 0.783 RESID 37 (W): HA 4.175 4.175 4.460 -0.285 RESID 37 (W): C 174.365 174.365 176.636 -2.271 RESID 37 (W): CA 60.445 60.445 57.920 2.525 RESID 37 (W): CB 30.338 30.338 29.913 0.425 RESID 37 (W): H 7.524 7.524 7.760 -0.236 RESID 38 (C): N 122.179 122.179 125.702 -3.523 RESID 38 (C): HA 4.553 4.553 4.610 -0.057 RESID 38 (C): C 170.825 170.825 174.205 -3.380 RESID 38 (C): CA 56.470 56.470 58.233 -1.763 RESID 38 (C): CB 31.776 31.776 28.949 2.827 RESID 38 (C): H 6.987 6.987 8.196 -1.209 RESID 39 (C): N 122.613 122.613 124.211 -1.598 RESID 39 (C): HA 3.585 3.585 4.920 -1.335 RESID 39 (C): CA 58.215 58.215 56.132 2.083 RESID 39 (C): CB 32.590 32.590 30.832 1.758 RESID 39 (C): H 8.053 8.053 8.872 -0.819 RESID 40 (P): HA 3.989 3.989 4.365 -0.376 RESID 40 (P): C 176.898 176.898 177.240 -0.342 RESID 40 (P): CA 64.560 64.560 65.238 -0.678 RESID 40 (P): CB 33.524 33.524 32.233 1.291 RESID 41 (D): N 122.580 122.580 118.758 3.822 RESID 41 (D): HA 4.673 4.673 4.675 -0.002 RESID 41 (D): C 177.521 177.521 178.443 -0.922 RESID 41 (D): CA 56.575 56.575 56.442 0.133 RESID 41 (D): CB 42.949 42.949 41.209 1.740 RESID 41 (D): H 8.514 8.514 8.353 0.161 RESID 42 (C): N 120.989 120.989 118.818 2.171 RESID 42 (C): HA 4.575 4.575 4.117 0.458 RESID 42 (C): C 176.608 176.608 176.751 -0.143 RESID 42 (C): CA 60.702 60.702 61.778 -1.075 RESID 42 (C): CB 32.325 32.325 27.126 5.199 RESID 42 (C): H 8.489 8.489 8.251 0.238 RESID 43 (S): N 114.015 114.015 117.526 -3.511 RESID 43 (S): HA 4.552 4.552 4.288 0.264 RESID 43 (S): C 174.781 174.781 175.439 -0.658 RESID 43 (S): CA 60.651 60.651 61.212 -0.560 RESID 43 (S): CB 63.609 63.609 63.181 0.428 RESID 43 (S): H 7.259 7.259 8.026 -0.767 RESID 44 (V): N 113.888 113.888 114.289 -0.401 RESID 44 (V): HA 4.391 4.391 4.463 -0.072 RESID 44 (V): C 176.216 176.216 175.072 1.144 RESID 44 (V): CA 63.184 63.184 61.831 1.353 RESID 44 (V): CB 33.595 33.595 32.005 1.590 RESID 44 (V): H 8.640 8.640 7.672 0.968 RESID 45 (R): N 119.350 119.350 120.503 -1.153 RESID 45 (R): HA 4.726 4.726 4.669 0.057 RESID 45 (R): C 174.378 174.378 174.827 -0.449 RESID 45 (R): CA 54.492 54.492 53.691 0.801 RESID 45 (R): CB 34.247 34.247 33.011 1.236 RESID 45 (R): H 6.674 6.674 8.030 -1.356 RESID 46 (E): N 122.707 122.707 121.440 1.267 RESID 46 (E): HA 4.795 4.795 4.454 0.341 RESID 46 (E): C 176.797 176.797 177.694 -0.897 RESID 46 (E): CA 55.819 55.819 55.587 0.231 RESID 46 (E): CB 33.988 33.988 30.463 3.525 RESID 46 (E): H 9.287 9.287 8.532 0.755 RESID 47 (K): N 121.213 121.213 123.499 -2.286 RESID 47 (K): HA 3.633 3.633 4.229 -0.596 RESID 47 (K): C 179.071 179.071 178.464 0.607 RESID 47 (K): CA 61.748 61.748 58.928 2.820 RESID 47 (K): CB 35.084 35.084 32.336 2.748 RESID 47 (K): H 8.229 8.229 8.884 -0.655 RESID 48 (V): N 112.335 112.335 119.103 -6.768 RESID 48 (V): HA 4.088 4.088 3.971 0.117 RESID 48 (V): C 175.267 175.267 176.177 -0.910 RESID 48 (V): CA 65.023 65.023 63.866 1.157 RESID 48 (V): CB 32.425 32.425 31.227 1.198 RESID 48 (V): H 7.813 7.813 8.002 -0.189 RESID 49 (D): N 118.790 118.790 119.546 -0.756 RESID 49 (D): HA 4.879 4.879 4.393 0.486 RESID 49 (D): C 177.232 177.232 176.645 0.587 RESID 49 (D): CA 55.900 55.900 55.457 0.443 RESID 49 (D): CB 44.292 44.292 40.918 3.374 RESID 49 (D): H 8.360 8.360 7.590 0.770 RESID 50 (F): N 121.477 121.477 119.475 2.002 RESID 50 (F): HA 4.528 4.528 4.274 0.254 RESID 50 (F): C 176.351 176.351 175.824 0.527 RESID 50 (F): CA 60.576 60.576 59.808 0.768 RESID 50 (F): CB 41.373 41.373 39.329 2.044 RESID 50 (F): H 8.227 8.227 7.539 0.688 RESID 51 (E): N 120.869 120.869 123.788 -2.919 RESID 51 (E): HA 4.583 4.583 4.731 -0.148 RESID 51 (E): C 175.785 175.785 175.740 0.045 RESID 51 (E): CA 55.664 55.664 54.958 0.707 RESID 51 (E): CB 33.082 33.082 33.022 0.060 RESID 51 (E): H 9.170 9.170 8.618 0.552 RESID 52 (R): N 126.629 126.629 121.550 5.079 RESID 52 (R): HA 3.657 3.657 4.413 -0.756 RESID 52 (R): C 176.531 176.531 175.964 0.567 RESID 52 (R): CA 57.361 57.361 55.211 2.150 RESID 52 (R): CB 31.394 31.394 30.804 0.590 RESID 52 (R): H 8.810 8.810 8.389 0.421 RESID 53 (M): N 127.146 127.146 120.387 6.759 RESID 53 (M): HA 4.358 4.358 4.438 -0.080 RESID 53 (M): C 176.545 176.545 176.626 -0.081 RESID 53 (M): CA 56.209 56.209 54.908 1.301 RESID 53 (M): CB 33.611 33.611 33.240 0.371 RESID 53 (M): H 8.561 8.561 8.339 0.222 RESID 54 (G): N 109.727 109.727 108.706 1.021 RESID 54 (G): C 174.379 174.379 174.341 0.038 RESID 54 (G): CA 46.320 46.320 44.545 1.775 RESID 54 (G): H 8.286 8.286 8.150 0.136 RESID 55 (G): N 109.085 109.085 110.216 -1.131 RESID 55 (G): C 173.142 173.142 175.069 -1.927 RESID 55 (G): CA 46.222 46.222 45.541 0.681 RESID 55 (G): H 8.242 8.242 8.061 0.181 N HA C CA CB H RESID 3 (A): -2.420 0.938 -0.344 -0.939 2.185 0.147 RESID 4 (Y): -4.375 -0.520 -0.820 0.463 3.336 0.559 RESID 5 (R): -2.191 0.697 -0.161 -1.209 3.505 1.187 RESID 6 (C): 5.497 -1.480 ----- 0.949 2.506 -0.119 RESID 7 (P): ----- -0.124 0.470 0.571 0.999 ----- RESID 8 (V): 9.039 0.097 1.181 1.825 1.902 1.723 RESID 9 (C): 7.269 0.089 2.404 1.751 3.249 1.081 RESID 10 (D): 0.367 -0.719 0.147 4.860 -1.334 0.003 RESID 11 (Y): 8.372 -0.243 -0.985 2.241 1.129 0.107 RESID 12 (T): 7.627 0.622 -1.349 0.228 2.230 -0.411 RESID 13 (Y): 4.134 -0.458 -1.342 2.855 2.140 1.648 RESID 14 (D): 5.834 0.188 -1.206 -0.749 2.221 0.660 RESID 15 (E): -0.761 -0.216 -1.387 -0.300 3.547 -0.285 RESID 16 (G): -4.064 ----- -0.126 1.315 ----- 0.433 RESID 17 (K): -3.538 0.194 1.362 0.999 2.493 -0.589 RESID 18 (G): -3.681 ----- -0.390 -0.423 ----- 0.572 RESID 19 (D): -9.295 -0.080 ----- 2.560 0.954 1.243 RESID 20 (P): ----- -0.294 1.748 1.558 1.036 ----- RESID 21 (R): 0.645 -0.155 1.240 1.596 1.854 -0.313 RESID 22 (E): -3.117 -0.221 -0.447 0.072 3.838 -0.231 RESID 23 (G): -2.347 ----- -0.044 0.656 ----- -0.175 RESID 24 (F): 0.964 0.526 ----- -1.672 0.957 0.160 RESID 25 (P): ----- -0.164 0.017 1.071 1.352 ----- RESID 26 (A): 3.990 -0.592 -0.933 1.810 0.300 0.506 RESID 27 (G): -1.224 ----- -0.081 1.667 ----- -0.603 RESID 28 (T): -0.924 -0.164 0.036 1.539 -0.490 -0.179 RESID 29 (R): 1.823 0.094 0.239 0.538 2.051 0.044 RESID 30 (W): -1.287 -0.022 3.027 1.637 3.685 1.684 RESID 31 (D): -3.530 -0.134 -0.609 0.822 1.584 0.973 RESID 32 (Q): -1.142 -0.131 -1.122 0.454 2.353 0.443 RESID 33 (I): 3.019 -0.438 ----- 0.370 2.018 -0.421 RESID 34 (P): ----- -0.529 -1.221 1.681 1.311 ----- RESID 35 (D): -3.971 -0.373 -0.440 2.496 1.434 -0.508 RESID 36 (D): -3.921 -0.126 -1.183 -1.613 -0.197 -0.156 RESID 37 (W): 0.783 -0.285 -2.271 2.525 0.425 -0.236 RESID 38 (C): -3.523 -0.057 -3.380 -1.763 2.827 -1.209 RESID 39 (C): -1.598 -1.335 ----- 2.083 1.758 -0.819 RESID 40 (P): ----- -0.376 -0.342 -0.678 1.291 ----- RESID 41 (D): 3.822 -0.002 -0.922 0.133 1.740 0.161 RESID 42 (C): 2.171 0.458 -0.143 -1.075 5.199 0.238 RESID 43 (S): -3.511 0.264 -0.658 -0.560 0.428 -0.767 RESID 44 (V): -0.401 -0.072 1.144 1.353 1.590 0.968 RESID 45 (R): -1.153 0.057 -0.449 0.801 1.236 -1.356 RESID 46 (E): 1.267 0.341 -0.897 0.231 3.525 0.755 RESID 47 (K): -2.286 -0.596 0.607 2.820 2.748 -0.655 RESID 48 (V): -6.768 0.117 -0.910 1.157 1.198 -0.189 RESID 49 (D): -0.756 0.486 0.587 0.443 3.374 0.770 RESID 50 (F): 2.002 0.254 0.527 0.768 2.044 0.688 RESID 51 (E): -2.919 -0.148 0.045 0.707 0.060 0.552 RESID 52 (R): 5.079 -0.756 0.567 2.150 0.590 0.421 RESID 53 (M): 6.759 -0.080 -0.081 1.301 0.371 0.222 RESID 54 (G): 1.021 ----- 0.038 1.775 ----- 0.136 RESID 55 (G): -1.131 ----- -1.927 0.681 ----- 0.181 DATA CS_STAT_INFO N RMS: 4.006 ppm Count: 49 Average Difference: -0.132 +/- 4.045 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 56 Average Difference: 0.087 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 49 Average Difference: 0.258 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 54 Average Difference: -0.857 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 2.190 ppm Count: 48 Average Difference: -1.795 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 49 Average Difference: -0.200 +/- 0.706 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 117.715 1.986 RESID 2 (T): HA 4.410 4.410 4.493 -0.083 RESID 2 (T): C 171.369 171.369 173.146 -1.777 RESID 2 (T): CA 61.966 61.966 61.775 0.191 RESID 2 (T): CB 71.197 71.197 69.665 1.532 RESID 2 (T): H 9.154 9.154 8.288 0.866 RESID 3 (A): N 125.223 125.223 128.014 -2.791 RESID 3 (A): HA 5.485 5.485 4.785 0.700 RESID 3 (A): C 174.550 174.550 175.269 -0.719 RESID 3 (A): CA 51.136 51.136 51.834 -0.697 RESID 3 (A): CB 23.236 23.236 21.246 1.990 RESID 3 (A): H 8.067 8.067 8.071 -0.004 RESID 4 (Y): N 119.327 119.327 123.395 -4.068 RESID 4 (Y): HA 4.834 4.834 4.678 0.156 RESID 4 (Y): C 174.331 174.331 174.745 -0.414 RESID 4 (Y): CA 57.792 57.792 57.796 -0.004 RESID 4 (Y): CB 44.073 44.073 40.768 3.305 RESID 4 (Y): H 9.008 9.008 8.607 0.401 RESID 5 (R): N 122.617 122.617 124.834 -2.217 RESID 5 (R): HA 5.482 5.482 4.704 0.778 RESID 5 (R): C 174.456 174.456 174.061 0.395 RESID 5 (R): CA 54.571 54.571 55.101 -0.530 RESID 5 (R): CB 36.478 36.478 31.664 4.814 RESID 5 (R): H 9.374 9.374 8.643 0.731 RESID 6 (C): N 131.493 131.493 124.391 7.102 RESID 6 (C): HA 3.306 3.306 4.664 -1.358 RESID 6 (C): CA 57.218 57.218 55.773 1.445 RESID 6 (C): CB 32.612 32.612 30.054 2.558 RESID 6 (C): H 9.180 9.180 8.872 0.308 RESID 7 (P): HA 4.383 4.383 4.550 -0.167 RESID 7 (P): C 177.281 177.281 176.258 1.023 RESID 7 (P): CA 64.699 64.699 64.074 0.625 RESID 7 (P): CB 33.138 33.138 31.696 1.442 RESID 8 (V): N 125.048 125.048 115.162 9.886 RESID 8 (V): HA 3.865 3.865 3.837 0.028 RESID 8 (V): C 177.405 177.405 176.513 0.892 RESID 8 (V): CA 66.224 66.224 63.650 2.574 RESID 8 (V): CB 33.281 33.281 30.925 2.356 RESID 8 (V): H 9.396 9.396 7.850 1.546 RESID 9 (C): N 121.339 121.339 114.677 6.662 RESID 9 (C): HA 4.843 4.843 4.960 -0.117 RESID 9 (C): C 176.232 176.232 173.651 2.581 RESID 9 (C): CA 59.872 59.872 58.560 1.312 RESID 9 (C): CB 33.899 33.899 31.213 2.686 RESID 9 (C): H 8.536 8.536 7.490 1.046 RESID 10 (D): N 118.066 118.066 117.890 0.176 RESID 10 (D): HA 4.231 4.231 4.735 -0.504 RESID 10 (D): C 175.398 175.398 175.127 0.271 RESID 10 (D): CA 58.005 58.005 52.837 5.168 RESID 10 (D): CB 41.320 41.320 42.411 -1.091 RESID 10 (D): H 7.829 7.829 7.798 0.031 RESID 11 (Y): N 127.926 127.926 118.593 9.333 RESID 11 (Y): HA 4.163 4.163 4.201 -0.038 RESID 11 (Y): C 174.865 174.865 175.874 -1.009 RESID 11 (Y): CA 62.639 62.639 59.322 3.317 RESID 11 (Y): CB 40.242 40.242 38.917 1.325 RESID 11 (Y): H 9.158 9.158 8.495 0.663 RESID 12 (T): N 122.867 122.867 113.617 9.250 RESID 12 (T): HA 5.097 5.097 4.411 0.686 RESID 12 (T): C 172.419 172.419 173.178 -0.759 RESID 12 (T): CA 61.689 61.689 61.238 0.451 RESID 12 (T): CB 72.538 72.538 70.288 2.250 RESID 12 (T): H 7.803 7.803 7.913 -0.110 RESID 13 (Y): N 128.551 128.551 124.610 3.941 RESID 13 (Y): HA 4.498 4.498 4.787 -0.289 RESID 13 (Y): C 172.434 172.434 174.562 -2.128 RESID 13 (Y): CA 58.937 58.937 57.718 1.219 RESID 13 (Y): CB 41.423 41.423 40.637 0.786 RESID 13 (Y): H 9.633 9.633 8.447 1.186 RESID 14 (D): N 130.010 130.010 123.781 6.229 RESID 14 (D): HA 4.772 4.772 4.656 0.116 RESID 14 (D): C 175.913 175.913 177.473 -1.560 RESID 14 (D): CA 52.819 52.819 53.978 -1.159 RESID 14 (D): CB 44.883 44.883 42.303 2.580 RESID 14 (D): H 8.871 8.871 8.355 0.516 RESID 15 (E): N 124.543 124.543 125.437 -0.894 RESID 15 (E): HA 3.871 3.871 4.120 -0.249 RESID 15 (E): C 177.377 177.377 177.736 -0.359 RESID 15 (E): CA 59.851 59.851 59.637 0.214 RESID 15 (E): CB 33.567 33.567 30.194 3.373 RESID 15 (E): H 8.513 8.513 8.386 0.127 RESID 16 (G): N 101.955 101.955 104.052 -2.097 RESID 16 (G): C 175.805 175.805 175.150 0.655 RESID 16 (G): CA 47.481 47.481 44.747 2.734 RESID 16 (G): H 8.415 8.415 7.895 0.520 RESID 17 (K): N 118.967 118.967 120.451 -1.484 RESID 17 (K): HA 4.243 4.243 4.309 -0.066 RESID 17 (K): C 178.731 178.731 177.304 1.427 RESID 17 (K): CA 57.830 57.830 57.553 0.277 RESID 17 (K): CB 35.378 35.378 34.163 1.215 RESID 17 (K): H 7.518 7.518 7.781 -0.263 RESID 18 (G): N 105.920 105.920 107.130 -1.210 RESID 18 (G): C 174.014 174.014 173.552 0.462 RESID 18 (G): CA 45.196 45.196 44.968 0.229 RESID 18 (G): H 8.340 8.340 7.738 0.602 RESID 19 (D): N 115.186 115.186 119.850 -4.664 RESID 19 (D): HA 4.999 4.999 4.453 0.546 RESID 19 (D): CA 53.849 53.849 53.998 -0.149 RESID 19 (D): CB 42.778 42.778 39.088 3.690 RESID 19 (D): H 9.398 9.398 8.331 1.067 RESID 20 (P): HA 4.085 4.085 4.389 -0.304 RESID 20 (P): C 179.781 179.781 178.339 1.442 RESID 20 (P): CA 65.698 65.698 64.758 0.940 RESID 20 (P): CB 33.153 33.153 31.936 1.217 RESID 21 (R): N 119.558 119.558 118.595 0.963 RESID 21 (R): HA 4.035 4.035 4.159 -0.124 RESID 21 (R): C 178.035 178.035 176.974 1.061 RESID 21 (R): CA 60.027 60.027 58.066 1.961 RESID 21 (R): CB 30.792 30.792 29.201 1.591 RESID 21 (R): H 8.130 8.130 8.334 -0.204 RESID 22 (E): N 115.743 115.743 118.279 -2.536 RESID 22 (E): HA 4.088 4.088 4.363 -0.275 RESID 22 (E): C 175.223 175.223 176.505 -1.282 RESID 22 (E): CA 55.606 55.606 55.510 0.097 RESID 22 (E): CB 32.615 32.615 28.666 3.949 RESID 22 (E): H 7.351 7.351 7.477 -0.126 RESID 23 (G): N 104.201 104.201 108.073 -3.872 RESID 23 (G): C 173.653 173.653 173.515 0.138 RESID 23 (G): CA 46.150 46.150 45.627 0.523 RESID 23 (G): H 7.418 7.418 7.784 -0.366 RESID 24 (F): N 119.913 119.913 118.958 0.955 RESID 24 (F): HA 5.348 5.348 4.808 0.540 RESID 24 (F): CA 52.426 52.426 54.849 -2.423 RESID 24 (F): CB 40.179 40.179 40.026 0.153 RESID 24 (F): H 7.332 7.332 7.243 0.089 RESID 25 (P): HA 4.380 4.380 4.402 -0.022 RESID 25 (P): C 176.423 176.423 176.270 0.153 RESID 25 (P): CA 63.164 63.164 62.178 0.986 RESID 25 (P): CB 33.773 33.773 32.117 1.656 RESID 26 (A): N 125.017 125.017 121.259 3.758 RESID 26 (A): HA 3.410 3.410 3.939 -0.529 RESID 26 (A): C 177.828 177.828 178.417 -0.589 RESID 26 (A): CA 55.354 55.354 53.821 1.533 RESID 26 (A): CB 18.850 18.850 18.666 0.184 RESID 26 (A): H 8.807 8.807 8.186 0.621 RESID 27 (G): N 112.134 112.134 112.145 -0.011 RESID 27 (G): C 174.600 174.600 174.773 -0.173 RESID 27 (G): CA 46.388 46.388 44.787 1.601 RESID 27 (G): H 8.047 8.047 8.906 -0.859 RESID 28 (T): N 117.918 117.918 120.134 -2.216 RESID 28 (T): HA 3.864 3.864 4.128 -0.264 RESID 28 (T): C 174.146 174.146 173.700 0.446 RESID 28 (T): CA 65.904 65.904 63.930 1.974 RESID 28 (T): CB 68.895 68.895 69.445 -0.550 RESID 28 (T): H 7.629 7.629 7.694 -0.065 RESID 29 (R): N 129.298 129.298 124.615 4.683 RESID 29 (R): HA 4.233 4.233 4.626 -0.393 RESID 29 (R): C 177.469 177.469 177.377 0.092 RESID 29 (R): CA 56.070 56.070 54.282 1.788 RESID 29 (R): CB 32.377 32.377 32.100 0.277 RESID 29 (R): H 8.621 8.621 8.296 0.325 RESID 30 (W): N 123.961 123.961 121.404 2.557 RESID 30 (W): HA 3.985 3.985 4.244 -0.259 RESID 30 (W): C 178.407 178.407 175.298 3.109 RESID 30 (W): CA 60.243 60.243 57.872 2.371 RESID 30 (W): CB 32.213 32.213 28.841 3.372 RESID 30 (W): H 10.310 10.310 8.754 1.556 RESID 31 (D): N 111.781 111.781 117.332 -5.551 RESID 31 (D): HA 4.093 4.093 3.945 0.148 RESID 31 (D): C 176.435 176.435 176.366 0.069 RESID 31 (D): CA 56.056 56.056 54.926 1.129 RESID 31 (D): CB 40.739 40.739 40.559 0.180 RESID 31 (D): H 8.042 8.042 7.527 0.515 RESID 32 (Q): N 117.006 117.006 117.995 -0.989 RESID 32 (Q): HA 3.949 3.949 4.095 -0.146 RESID 32 (Q): C 175.655 175.655 176.852 -1.197 RESID 32 (Q): CA 56.282 56.282 56.395 -0.113 RESID 32 (Q): CB 30.867 30.867 29.059 1.808 RESID 32 (Q): H 7.787 7.787 7.260 0.527 RESID 33 (I): N 125.130 125.130 121.666 3.464 RESID 33 (I): HA 3.306 3.306 3.704 -0.398 RESID 33 (I): CA 59.158 59.158 58.932 0.226 RESID 33 (I): CB 38.472 38.472 36.074 2.398 RESID 33 (I): H 6.746 6.746 7.197 -0.451 RESID 34 (P): HA 4.067 4.067 4.549 -0.482 RESID 34 (P): C 176.375 176.375 177.468 -1.093 RESID 34 (P): CA 64.319 64.319 62.572 1.747 RESID 34 (P): CB 33.598 33.598 32.204 1.394 RESID 35 (D): N 119.176 119.176 122.523 -3.347 RESID 35 (D): HA 4.070 4.070 4.421 -0.351 RESID 35 (D): C 175.841 175.841 176.200 -0.359 RESID 35 (D): CA 57.984 57.984 55.723 2.261 RESID 35 (D): CB 41.663 41.663 40.168 1.495 RESID 35 (D): H 8.323 8.323 8.749 -0.426 RESID 36 (D): N 113.960 113.960 118.370 -4.410 RESID 36 (D): HA 4.484 4.484 4.616 -0.132 RESID 36 (D): C 175.704 175.704 176.532 -0.828 RESID 36 (D): CA 53.225 53.225 54.077 -0.852 RESID 36 (D): CB 40.353 40.353 40.595 -0.242 RESID 36 (D): H 8.035 8.035 8.340 -0.305 RESID 37 (W): N 123.373 123.373 121.934 1.439 RESID 37 (W): HA 4.175 4.175 4.403 -0.228 RESID 37 (W): C 174.365 174.365 176.790 -2.425 RESID 37 (W): CA 60.445 60.445 57.186 3.259 RESID 37 (W): CB 30.338 30.338 29.936 0.403 RESID 37 (W): H 7.524 7.524 7.702 -0.178 RESID 38 (C): N 122.179 122.179 125.922 -3.743 RESID 38 (C): HA 4.553 4.553 4.668 -0.115 RESID 38 (C): C 170.825 170.825 174.098 -3.273 RESID 38 (C): CA 56.470 56.470 58.205 -1.735 RESID 38 (C): CB 31.776 31.776 27.939 3.837 RESID 38 (C): H 6.987 6.987 8.230 -1.243 RESID 39 (C): N 122.613 122.613 127.259 -4.646 RESID 39 (C): HA 3.585 3.585 4.944 -1.359 RESID 39 (C): CA 58.215 58.215 55.325 2.890 RESID 39 (C): CB 32.590 32.590 29.837 2.753 RESID 39 (C): H 8.053 8.053 8.692 -0.639 RESID 40 (P): HA 3.989 3.989 4.329 -0.340 RESID 40 (P): C 176.898 176.898 177.250 -0.352 RESID 40 (P): CA 64.560 64.560 64.972 -0.412 RESID 40 (P): CB 33.524 33.524 32.161 1.363 RESID 41 (D): N 122.580 122.580 118.177 4.403 RESID 41 (D): HA 4.673 4.673 4.665 0.008 RESID 41 (D): C 177.521 177.521 178.435 -0.914 RESID 41 (D): CA 56.575 56.575 56.512 0.063 RESID 41 (D): CB 42.949 42.949 41.123 1.826 RESID 41 (D): H 8.514 8.514 8.289 0.225 RESID 42 (C): N 120.989 120.989 119.070 1.919 RESID 42 (C): HA 4.575 4.575 4.189 0.386 RESID 42 (C): C 176.608 176.608 176.718 -0.110 RESID 42 (C): CA 60.702 60.702 61.754 -1.052 RESID 42 (C): CB 32.325 32.325 26.749 5.576 RESID 42 (C): H 8.489 8.489 8.239 0.250 RESID 43 (S): N 114.015 114.015 118.220 -4.205 RESID 43 (S): HA 4.552 4.552 4.284 0.268 RESID 43 (S): C 174.781 174.781 175.301 -0.520 RESID 43 (S): CA 60.651 60.651 61.140 -0.489 RESID 43 (S): CB 63.609 63.609 63.173 0.436 RESID 43 (S): H 7.259 7.259 8.132 -0.873 RESID 44 (V): N 113.888 113.888 112.600 1.288 RESID 44 (V): HA 4.391 4.391 4.369 0.022 RESID 44 (V): C 176.216 176.216 174.825 1.391 RESID 44 (V): CA 63.184 63.184 61.502 1.682 RESID 44 (V): CB 33.595 33.595 32.217 1.378 RESID 44 (V): H 8.640 8.640 7.531 1.109 RESID 45 (R): N 119.350 119.350 120.712 -1.362 RESID 45 (R): HA 4.726 4.726 4.618 0.108 RESID 45 (R): C 174.378 174.378 175.209 -0.831 RESID 45 (R): CA 54.492 54.492 53.915 0.577 RESID 45 (R): CB 34.247 34.247 32.949 1.298 RESID 45 (R): H 6.674 6.674 7.979 -1.305 RESID 46 (E): N 122.707 122.707 122.712 -0.005 RESID 46 (E): HA 4.795 4.795 4.358 0.437 RESID 46 (E): C 176.797 176.797 177.772 -0.975 RESID 46 (E): CA 55.819 55.819 56.128 -0.309 RESID 46 (E): CB 33.988 33.988 30.213 3.775 RESID 46 (E): H 9.287 9.287 8.566 0.721 RESID 47 (K): N 121.213 121.213 123.825 -2.612 RESID 47 (K): HA 3.633 3.633 4.098 -0.465 RESID 47 (K): C 179.071 179.071 178.709 0.362 RESID 47 (K): CA 61.748 61.748 59.340 2.408 RESID 47 (K): CB 35.084 35.084 32.520 2.564 RESID 47 (K): H 8.229 8.229 8.752 -0.523 RESID 48 (V): N 112.335 112.335 117.507 -5.172 RESID 48 (V): HA 4.088 4.088 3.848 0.240 RESID 48 (V): C 175.267 175.267 175.912 -0.645 RESID 48 (V): CA 65.023 65.023 63.773 1.250 RESID 48 (V): CB 32.425 32.425 31.451 0.974 RESID 48 (V): H 7.813 7.813 7.841 -0.028 RESID 49 (D): N 118.790 118.790 120.178 -1.388 RESID 49 (D): HA 4.879 4.879 4.498 0.381 RESID 49 (D): C 177.232 177.232 177.058 0.174 RESID 49 (D): CA 55.900 55.900 55.883 0.017 RESID 49 (D): CB 44.292 44.292 41.196 3.096 RESID 49 (D): H 8.360 8.360 7.609 0.751 RESID 50 (F): N 121.477 121.477 117.583 3.894 RESID 50 (F): HA 4.528 4.528 4.312 0.216 RESID 50 (F): C 176.351 176.351 176.051 0.300 RESID 50 (F): CA 60.576 60.576 59.295 1.281 RESID 50 (F): CB 41.373 41.373 39.931 1.442 RESID 50 (F): H 8.227 8.227 7.787 0.441 RESID 51 (E): N 120.869 120.869 120.826 0.043 RESID 51 (E): HA 4.583 4.583 4.615 -0.032 RESID 51 (E): C 175.785 175.785 176.034 -0.249 RESID 51 (E): CA 55.664 55.664 55.040 0.624 RESID 51 (E): CB 33.082 33.082 30.478 2.604 RESID 51 (E): H 9.170 9.170 8.743 0.427 RESID 52 (R): N 126.629 126.629 124.893 1.736 RESID 52 (R): HA 3.657 3.657 4.123 -0.466 RESID 52 (R): C 176.531 176.531 176.035 0.496 RESID 52 (R): CA 57.361 57.361 55.862 1.499 RESID 52 (R): CB 31.394 31.394 30.772 0.622 RESID 52 (R): H 8.810 8.810 8.581 0.229 RESID 53 (M): N 127.146 127.146 123.425 3.721 RESID 53 (M): HA 4.358 4.358 4.614 -0.256 RESID 53 (M): C 176.545 176.545 175.488 1.057 RESID 53 (M): CA 56.209 56.209 54.469 1.740 RESID 53 (M): CB 33.611 33.611 33.323 0.288 RESID 53 (M): H 8.561 8.561 7.799 0.762 RESID 54 (G): N 109.727 109.727 111.358 -1.631 RESID 54 (G): C 174.379 174.379 173.315 1.064 RESID 54 (G): CA 46.320 46.320 44.472 1.848 RESID 54 (G): H 8.286 8.286 8.300 -0.014 RESID 55 (G): N 109.085 109.085 109.359 -0.274 RESID 55 (G): C 173.142 173.142 174.902 -1.760 RESID 55 (G): CA 46.222 46.222 45.307 0.915 RESID 55 (G): H 8.242 8.242 8.189 0.053 N HA C CA CB H RESID 3 (A): -2.791 0.700 -0.719 -0.697 1.990 -0.004 RESID 4 (Y): -4.068 0.156 -0.414 -0.004 3.305 0.401 RESID 5 (R): -2.217 0.778 0.395 -0.530 4.814 0.731 RESID 6 (C): 7.102 -1.358 ----- 1.445 2.558 0.308 RESID 7 (P): ----- -0.167 1.023 0.625 1.442 ----- RESID 8 (V): 9.886 0.028 0.892 2.574 2.356 1.546 RESID 9 (C): 6.662 -0.117 2.581 1.312 2.686 1.046 RESID 10 (D): 0.176 -0.504 0.271 5.168 -1.091 0.031 RESID 11 (Y): 9.333 -0.038 -1.009 3.317 1.325 0.663 RESID 12 (T): 9.250 0.686 -0.759 0.451 2.250 -0.110 RESID 13 (Y): 3.941 -0.289 -2.128 1.219 0.786 1.186 RESID 14 (D): 6.229 0.116 -1.560 -1.159 2.580 0.516 RESID 15 (E): -0.894 -0.249 -0.359 0.214 3.373 0.127 RESID 16 (G): -2.097 ----- 0.655 2.734 ----- 0.520 RESID 17 (K): -1.484 -0.066 1.427 0.277 1.215 -0.263 RESID 18 (G): -1.210 ----- 0.462 0.229 ----- 0.602 RESID 19 (D): -4.664 0.546 ----- -0.149 3.690 1.067 RESID 20 (P): ----- -0.304 1.442 0.940 1.217 ----- RESID 21 (R): 0.963 -0.124 1.061 1.961 1.591 -0.204 RESID 22 (E): -2.536 -0.275 -1.282 0.097 3.949 -0.126 RESID 23 (G): -3.872 ----- 0.138 0.523 ----- -0.366 RESID 24 (F): 0.955 0.540 ----- -2.423 0.153 0.089 RESID 25 (P): ----- -0.022 0.153 0.986 1.656 ----- RESID 26 (A): 3.758 -0.529 -0.589 1.533 0.184 0.621 RESID 27 (G): -0.011 ----- -0.173 1.601 ----- -0.859 RESID 28 (T): -2.216 -0.264 0.446 1.974 -0.550 -0.065 RESID 29 (R): 4.683 -0.393 0.092 1.788 0.277 0.325 RESID 30 (W): 2.557 -0.259 3.109 2.371 3.372 1.556 RESID 31 (D): -5.551 0.148 0.069 1.129 0.180 0.515 RESID 32 (Q): -0.989 -0.146 -1.197 -0.113 1.808 0.527 RESID 33 (I): 3.464 -0.398 ----- 0.226 2.398 -0.451 RESID 34 (P): ----- -0.482 -1.093 1.747 1.394 ----- RESID 35 (D): -3.347 -0.351 -0.359 2.261 1.495 -0.426 RESID 36 (D): -4.410 -0.132 -0.828 -0.852 -0.242 -0.305 RESID 37 (W): 1.439 -0.228 -2.425 3.259 0.403 -0.178 RESID 38 (C): -3.743 -0.115 -3.273 -1.735 3.837 -1.243 RESID 39 (C): -4.646 -1.359 ----- 2.890 2.753 -0.639 RESID 40 (P): ----- -0.340 -0.352 -0.412 1.363 ----- RESID 41 (D): 4.403 0.008 -0.914 0.063 1.826 0.225 RESID 42 (C): 1.919 0.386 -0.110 -1.052 5.576 0.250 RESID 43 (S): -4.205 0.268 -0.520 -0.489 0.436 -0.873 RESID 44 (V): 1.288 0.022 1.391 1.682 1.378 1.109 RESID 45 (R): -1.362 0.108 -0.831 0.577 1.298 -1.305 RESID 46 (E): -0.005 0.437 -0.975 -0.309 3.775 0.721 RESID 47 (K): -2.612 -0.465 0.362 2.408 2.564 -0.523 RESID 48 (V): -5.172 0.240 -0.645 1.250 0.974 -0.028 RESID 49 (D): -1.388 0.381 0.174 0.017 3.096 0.751 RESID 50 (F): 3.894 0.216 0.300 1.281 1.442 0.441 RESID 51 (E): 0.043 -0.032 -0.249 0.624 2.604 0.427 RESID 52 (R): 1.736 -0.466 0.496 1.499 0.622 0.229 RESID 53 (M): 3.721 -0.256 1.057 1.740 0.288 0.762 RESID 54 (G): -1.631 ----- 1.064 1.848 ----- -0.014 RESID 55 (G): -0.274 ----- -1.760 0.915 ----- 0.053 DATA CS_STAT_INFO N RMS: 3.992 ppm Count: 49 Average Difference: -0.449 +/- 4.008 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 56 Average Difference: 0.055 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 49 Average Difference: 0.148 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 1.641 ppm Count: 54 Average Difference: -0.908 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 2.301 ppm Count: 48 Average Difference: -1.832 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 49 Average Difference: -0.209 +/- 0.644 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 118.171 1.530 RESID 2 (T): HA 4.410 4.410 4.544 -0.134 RESID 2 (T): C 171.369 171.369 173.129 -1.760 RESID 2 (T): CA 61.966 61.966 61.998 -0.033 RESID 2 (T): CB 71.197 71.197 70.042 1.155 RESID 2 (T): H 9.154 9.154 9.010 0.144 RESID 3 (A): N 125.223 125.223 127.768 -2.545 RESID 3 (A): HA 5.485 5.485 4.721 0.764 RESID 3 (A): C 174.550 174.550 174.985 -0.435 RESID 3 (A): CA 51.136 51.136 51.857 -0.721 RESID 3 (A): CB 23.236 23.236 21.217 2.019 RESID 3 (A): H 8.067 8.067 8.019 0.048 RESID 4 (Y): N 119.327 119.327 123.401 -4.074 RESID 4 (Y): HA 4.834 4.834 5.351 -0.517 RESID 4 (Y): C 174.331 174.331 175.006 -0.675 RESID 4 (Y): CA 57.792 57.792 57.638 0.154 RESID 4 (Y): CB 44.073 44.073 42.262 1.811 RESID 4 (Y): H 9.008 9.008 8.708 0.300 RESID 5 (R): N 122.617 122.617 123.766 -1.149 RESID 5 (R): HA 5.482 5.482 4.812 0.670 RESID 5 (R): C 174.456 174.456 174.239 0.217 RESID 5 (R): CA 54.571 54.571 56.011 -1.440 RESID 5 (R): CB 36.478 36.478 32.100 4.378 RESID 5 (R): H 9.374 9.374 8.183 1.191 RESID 6 (C): N 131.493 131.493 124.731 6.762 RESID 6 (C): HA 3.306 3.306 4.643 -1.337 RESID 6 (C): CA 57.218 57.218 55.730 1.488 RESID 6 (C): CB 32.612 32.612 30.412 2.200 RESID 6 (C): H 9.180 9.180 9.060 0.120 RESID 7 (P): HA 4.383 4.383 4.550 -0.167 RESID 7 (P): C 177.281 177.281 176.361 0.920 RESID 7 (P): CA 64.699 64.699 63.857 0.842 RESID 7 (P): CB 33.138 33.138 31.872 1.266 RESID 8 (V): N 125.048 125.048 115.022 10.026 RESID 8 (V): HA 3.865 3.865 3.766 0.099 RESID 8 (V): C 177.405 177.405 176.508 0.897 RESID 8 (V): CA 66.224 66.224 64.215 2.009 RESID 8 (V): CB 33.281 33.281 30.935 2.346 RESID 8 (V): H 9.396 9.396 7.984 1.412 RESID 9 (C): N 121.339 121.339 114.477 6.862 RESID 9 (C): HA 4.843 4.843 4.744 0.099 RESID 9 (C): C 176.232 176.232 173.575 2.657 RESID 9 (C): CA 59.872 59.872 58.398 1.474 RESID 9 (C): CB 33.899 33.899 31.111 2.788 RESID 9 (C): H 8.536 8.536 7.437 1.099 RESID 10 (D): N 118.066 118.066 117.592 0.474 RESID 10 (D): HA 4.231 4.231 4.716 -0.485 RESID 10 (D): C 175.398 175.398 175.185 0.213 RESID 10 (D): CA 58.005 58.005 52.823 5.182 RESID 10 (D): CB 41.320 41.320 42.357 -1.037 RESID 10 (D): H 7.829 7.829 7.792 0.037 RESID 11 (Y): N 127.926 127.926 119.008 8.918 RESID 11 (Y): HA 4.163 4.163 4.257 -0.094 RESID 11 (Y): C 174.865 174.865 176.069 -1.204 RESID 11 (Y): CA 62.639 62.639 59.937 2.702 RESID 11 (Y): CB 40.242 40.242 39.040 1.202 RESID 11 (Y): H 9.158 9.158 8.658 0.500 RESID 12 (T): N 122.867 122.867 112.937 9.930 RESID 12 (T): HA 5.097 5.097 4.525 0.572 RESID 12 (T): C 172.419 172.419 173.164 -0.745 RESID 12 (T): CA 61.689 61.689 61.478 0.211 RESID 12 (T): CB 72.538 72.538 70.602 1.936 RESID 12 (T): H 7.803 7.803 7.913 -0.110 RESID 13 (Y): N 128.551 128.551 124.287 4.264 RESID 13 (Y): HA 4.498 4.498 4.822 -0.324 RESID 13 (Y): C 172.434 172.434 174.756 -2.322 RESID 13 (Y): CA 58.937 58.937 57.737 1.200 RESID 13 (Y): CB 41.423 41.423 40.384 1.039 RESID 13 (Y): H 9.633 9.633 8.567 1.066 RESID 14 (D): N 130.010 130.010 123.529 6.481 RESID 14 (D): HA 4.772 4.772 4.703 0.069 RESID 14 (D): C 175.913 175.913 177.476 -1.563 RESID 14 (D): CA 52.819 52.819 53.663 -0.844 RESID 14 (D): CB 44.883 44.883 42.322 2.562 RESID 14 (D): H 8.871 8.871 8.369 0.502 RESID 15 (E): N 124.543 124.543 124.546 -0.003 RESID 15 (E): HA 3.871 3.871 4.113 -0.242 RESID 15 (E): C 177.377 177.377 177.929 -0.552 RESID 15 (E): CA 59.851 59.851 59.165 0.686 RESID 15 (E): CB 33.567 33.567 30.127 3.440 RESID 15 (E): H 8.513 8.513 8.339 0.174 RESID 16 (G): N 101.955 101.955 103.131 -1.176 RESID 16 (G): C 175.805 175.805 174.964 0.841 RESID 16 (G): CA 47.481 47.481 44.641 2.840 RESID 16 (G): H 8.415 8.415 7.819 0.596 RESID 17 (K): N 118.967 118.967 120.483 -1.516 RESID 17 (K): HA 4.243 4.243 4.313 -0.070 RESID 17 (K): C 178.731 178.731 177.483 1.248 RESID 17 (K): CA 57.830 57.830 57.563 0.267 RESID 17 (K): CB 35.378 35.378 34.109 1.269 RESID 17 (K): H 7.518 7.518 7.789 -0.271 RESID 18 (G): N 105.920 105.920 106.951 -1.031 RESID 18 (G): C 174.014 174.014 173.783 0.231 RESID 18 (G): CA 45.196 45.196 44.876 0.320 RESID 18 (G): H 8.340 8.340 7.715 0.625 RESID 19 (D): N 115.186 115.186 120.698 -5.512 RESID 19 (D): HA 4.999 4.999 4.442 0.557 RESID 19 (D): CA 53.849 53.849 54.150 -0.301 RESID 19 (D): CB 42.778 42.778 40.216 2.562 RESID 19 (D): H 9.398 9.398 8.215 1.183 RESID 20 (P): HA 4.085 4.085 4.385 -0.300 RESID 20 (P): C 179.781 179.781 178.353 1.428 RESID 20 (P): CA 65.698 65.698 64.674 1.024 RESID 20 (P): CB 33.153 33.153 31.944 1.209 RESID 21 (R): N 119.558 119.558 118.794 0.764 RESID 21 (R): HA 4.035 4.035 4.113 -0.078 RESID 21 (R): C 178.035 178.035 177.008 1.027 RESID 21 (R): CA 60.027 60.027 58.196 1.831 RESID 21 (R): CB 30.792 30.792 29.083 1.709 RESID 21 (R): H 8.130 8.130 8.249 -0.119 RESID 22 (E): N 115.743 115.743 117.975 -2.232 RESID 22 (E): HA 4.088 4.088 4.283 -0.195 RESID 22 (E): C 175.223 175.223 176.403 -1.180 RESID 22 (E): CA 55.606 55.606 55.191 0.415 RESID 22 (E): CB 32.615 32.615 28.623 3.992 RESID 22 (E): H 7.351 7.351 7.397 -0.046 RESID 23 (G): N 104.201 104.201 105.772 -1.571 RESID 23 (G): C 173.653 173.653 173.821 -0.168 RESID 23 (G): CA 46.150 46.150 45.693 0.457 RESID 23 (G): H 7.418 7.418 7.653 -0.235 RESID 24 (F): N 119.913 119.913 119.374 0.539 RESID 24 (F): HA 5.348 5.348 4.794 0.554 RESID 24 (F): CA 52.426 52.426 54.371 -1.945 RESID 24 (F): CB 40.179 40.179 40.080 0.099 RESID 24 (F): H 7.332 7.332 7.287 0.045 RESID 25 (P): HA 4.380 4.380 4.384 -0.004 RESID 25 (P): C 176.423 176.423 176.003 0.420 RESID 25 (P): CA 63.164 63.164 62.201 0.963 RESID 25 (P): CB 33.773 33.773 32.181 1.592 RESID 26 (A): N 125.017 125.017 121.291 3.726 RESID 26 (A): HA 3.410 3.410 3.982 -0.572 RESID 26 (A): C 177.828 177.828 178.375 -0.547 RESID 26 (A): CA 55.354 55.354 53.895 1.459 RESID 26 (A): CB 18.850 18.850 18.597 0.253 RESID 26 (A): H 8.807 8.807 8.172 0.635 RESID 27 (G): N 112.134 112.134 111.679 0.455 RESID 27 (G): C 174.600 174.600 174.280 0.320 RESID 27 (G): CA 46.388 46.388 44.812 1.577 RESID 27 (G): H 8.047 8.047 8.933 -0.886 RESID 28 (T): N 117.918 117.918 118.177 -0.259 RESID 28 (T): HA 3.864 3.864 4.470 -0.606 RESID 28 (T): C 174.146 174.146 173.252 0.894 RESID 28 (T): CA 65.904 65.904 62.100 3.804 RESID 28 (T): CB 68.895 68.895 69.695 -0.800 RESID 28 (T): H 7.629 7.629 7.606 0.023 RESID 29 (R): N 129.298 129.298 123.404 5.894 RESID 29 (R): HA 4.233 4.233 4.659 -0.426 RESID 29 (R): C 177.469 177.469 176.202 1.267 RESID 29 (R): CA 56.070 56.070 54.190 1.880 RESID 29 (R): CB 32.377 32.377 32.331 0.046 RESID 29 (R): H 8.621 8.621 8.290 0.331 RESID 30 (W): N 123.961 123.961 120.376 3.585 RESID 30 (W): HA 3.985 3.985 4.439 -0.454 RESID 30 (W): C 178.407 178.407 175.963 2.444 RESID 30 (W): CA 60.243 60.243 58.183 2.060 RESID 30 (W): CB 32.213 32.213 28.745 3.468 RESID 30 (W): H 10.310 10.310 8.900 1.410 RESID 31 (D): N 111.781 111.781 118.030 -6.249 RESID 31 (D): HA 4.093 4.093 3.984 0.109 RESID 31 (D): C 176.435 176.435 176.978 -0.543 RESID 31 (D): CA 56.056 56.056 54.674 1.382 RESID 31 (D): CB 40.739 40.739 40.390 0.349 RESID 31 (D): H 8.042 8.042 7.666 0.376 RESID 32 (Q): N 117.006 117.006 116.930 0.076 RESID 32 (Q): HA 3.949 3.949 4.004 -0.055 RESID 32 (Q): C 175.655 175.655 176.946 -1.291 RESID 32 (Q): CA 56.282 56.282 56.135 0.147 RESID 32 (Q): CB 30.867 30.867 28.971 1.896 RESID 32 (Q): H 7.787 7.787 7.301 0.486 RESID 33 (I): N 125.130 125.130 121.300 3.830 RESID 33 (I): HA 3.306 3.306 3.618 -0.312 RESID 33 (I): CA 59.158 59.158 58.249 0.909 RESID 33 (I): CB 38.472 38.472 36.637 1.835 RESID 33 (I): H 6.746 6.746 7.066 -0.320 RESID 34 (P): HA 4.067 4.067 4.532 -0.465 RESID 34 (P): C 176.375 176.375 177.359 -0.984 RESID 34 (P): CA 64.319 64.319 62.522 1.797 RESID 34 (P): CB 33.598 33.598 32.522 1.076 RESID 35 (D): N 119.176 119.176 121.755 -2.579 RESID 35 (D): HA 4.070 4.070 4.469 -0.399 RESID 35 (D): C 175.841 175.841 176.660 -0.819 RESID 35 (D): CA 57.984 57.984 56.104 1.880 RESID 35 (D): CB 41.663 41.663 40.702 0.961 RESID 35 (D): H 8.323 8.323 8.674 -0.351 RESID 36 (D): N 113.960 113.960 118.263 -4.303 RESID 36 (D): HA 4.484 4.484 4.663 -0.179 RESID 36 (D): C 175.704 175.704 175.294 0.410 RESID 36 (D): CA 53.225 53.225 53.568 -0.343 RESID 36 (D): CB 40.353 40.353 40.546 -0.193 RESID 36 (D): H 8.035 8.035 8.107 -0.072 RESID 37 (W): N 123.373 123.373 121.338 2.035 RESID 37 (W): HA 4.175 4.175 4.755 -0.580 RESID 37 (W): C 174.365 174.365 175.848 -1.483 RESID 37 (W): CA 60.445 60.445 56.672 3.773 RESID 37 (W): CB 30.338 30.338 28.806 1.532 RESID 37 (W): H 7.524 7.524 7.572 -0.048 RESID 38 (C): N 122.179 122.179 125.794 -3.615 RESID 38 (C): HA 4.553 4.553 4.509 0.044 RESID 38 (C): C 170.825 170.825 174.119 -3.294 RESID 38 (C): CA 56.470 56.470 58.435 -1.965 RESID 38 (C): CB 31.776 31.776 29.203 2.572 RESID 38 (C): H 6.987 6.987 8.724 -1.737 RESID 39 (C): N 122.613 122.613 123.701 -1.088 RESID 39 (C): HA 3.585 3.585 4.698 -1.113 RESID 39 (C): CA 58.215 58.215 55.849 2.366 RESID 39 (C): CB 32.590 32.590 30.369 2.221 RESID 39 (C): H 8.053 8.053 8.605 -0.552 RESID 40 (P): HA 3.989 3.989 4.306 -0.317 RESID 40 (P): C 176.898 176.898 176.968 -0.070 RESID 40 (P): CA 64.560 64.560 65.077 -0.517 RESID 40 (P): CB 33.524 33.524 32.173 1.351 RESID 41 (D): N 122.580 122.580 118.754 3.826 RESID 41 (D): HA 4.673 4.673 4.604 0.069 RESID 41 (D): C 177.521 177.521 178.435 -0.914 RESID 41 (D): CA 56.575 56.575 56.791 -0.216 RESID 41 (D): CB 42.949 42.949 40.963 1.986 RESID 41 (D): H 8.514 8.514 8.256 0.258 RESID 42 (C): N 120.989 120.989 118.872 2.117 RESID 42 (C): HA 4.575 4.575 4.035 0.540 RESID 42 (C): C 176.608 176.608 176.522 0.086 RESID 42 (C): CA 60.702 60.702 62.145 -1.444 RESID 42 (C): CB 32.325 32.325 27.322 5.003 RESID 42 (C): H 8.489 8.489 8.108 0.381 RESID 43 (S): N 114.015 114.015 116.246 -2.231 RESID 43 (S): HA 4.552 4.552 4.263 0.289 RESID 43 (S): C 174.781 174.781 175.184 -0.403 RESID 43 (S): CA 60.651 60.651 61.082 -0.431 RESID 43 (S): CB 63.609 63.609 62.933 0.676 RESID 43 (S): H 7.259 7.259 7.896 -0.637 RESID 44 (V): N 113.888 113.888 113.668 0.220 RESID 44 (V): HA 4.391 4.391 4.436 -0.045 RESID 44 (V): C 176.216 176.216 174.945 1.271 RESID 44 (V): CA 63.184 63.184 61.056 2.128 RESID 44 (V): CB 33.595 33.595 31.649 1.946 RESID 44 (V): H 8.640 8.640 7.545 1.095 RESID 45 (R): N 119.350 119.350 121.626 -2.276 RESID 45 (R): HA 4.726 4.726 4.541 0.185 RESID 45 (R): C 174.378 174.378 175.268 -0.890 RESID 45 (R): CA 54.492 54.492 54.671 -0.179 RESID 45 (R): CB 34.247 34.247 32.885 1.362 RESID 45 (R): H 6.674 6.674 7.973 -1.299 RESID 46 (E): N 122.707 122.707 123.537 -0.830 RESID 46 (E): HA 4.795 4.795 4.285 0.510 RESID 46 (E): C 176.797 176.797 177.892 -1.095 RESID 46 (E): CA 55.819 55.819 56.903 -1.083 RESID 46 (E): CB 33.988 33.988 30.478 3.510 RESID 46 (E): H 9.287 9.287 8.575 0.712 RESID 47 (K): N 121.213 121.213 124.230 -3.017 RESID 47 (K): HA 3.633 3.633 4.156 -0.523 RESID 47 (K): C 179.071 179.071 178.898 0.173 RESID 47 (K): CA 61.748 61.748 59.322 2.426 RESID 47 (K): CB 35.084 35.084 32.436 2.648 RESID 47 (K): H 8.229 8.229 8.817 -0.588 RESID 48 (V): N 112.335 112.335 118.383 -6.048 RESID 48 (V): HA 4.088 4.088 3.874 0.214 RESID 48 (V): C 175.267 175.267 176.289 -1.022 RESID 48 (V): CA 65.023 65.023 64.614 0.409 RESID 48 (V): CB 32.425 32.425 31.446 0.979 RESID 48 (V): H 7.813 7.813 7.963 -0.150 RESID 49 (D): N 118.790 118.790 118.909 -0.119 RESID 49 (D): HA 4.879 4.879 4.422 0.457 RESID 49 (D): C 177.232 177.232 176.445 0.787 RESID 49 (D): CA 55.900 55.900 55.960 -0.060 RESID 49 (D): CB 44.292 44.292 41.222 3.070 RESID 49 (D): H 8.360 8.360 7.832 0.528 RESID 50 (F): N 121.477 121.477 119.347 2.130 RESID 50 (F): HA 4.528 4.528 4.408 0.120 RESID 50 (F): C 176.351 176.351 175.586 0.765 RESID 50 (F): CA 60.576 60.576 59.900 0.676 RESID 50 (F): CB 41.373 41.373 39.492 1.881 RESID 50 (F): H 8.227 8.227 7.727 0.500 RESID 51 (E): N 120.869 120.869 122.127 -1.258 RESID 51 (E): HA 4.583 4.583 4.700 -0.117 RESID 51 (E): C 175.785 175.785 175.213 0.572 RESID 51 (E): CA 55.664 55.664 54.778 0.886 RESID 51 (E): CB 33.082 33.082 33.182 -0.100 RESID 51 (E): H 9.170 9.170 8.524 0.646 RESID 52 (R): N 126.629 126.629 124.208 2.421 RESID 52 (R): HA 3.657 3.657 4.039 -0.382 RESID 52 (R): C 176.531 176.531 176.478 0.053 RESID 52 (R): CA 57.361 57.361 55.315 2.046 RESID 52 (R): CB 31.394 31.394 30.094 1.300 RESID 52 (R): H 8.810 8.810 8.404 0.406 RESID 53 (M): N 127.146 127.146 125.290 1.856 RESID 53 (M): HA 4.358 4.358 4.422 -0.064 RESID 53 (M): C 176.545 176.545 175.478 1.067 RESID 53 (M): CA 56.209 56.209 55.683 0.526 RESID 53 (M): CB 33.611 33.611 32.902 0.709 RESID 53 (M): H 8.561 8.561 8.381 0.180 RESID 54 (G): N 109.727 109.727 108.921 0.806 RESID 54 (G): C 174.379 174.379 174.000 0.379 RESID 54 (G): CA 46.320 46.320 43.833 2.487 RESID 54 (G): H 8.286 8.286 8.314 -0.028 RESID 55 (G): N 109.085 109.085 107.273 1.812 RESID 55 (G): C 173.142 173.142 173.714 -0.572 RESID 55 (G): CA 46.222 46.222 45.034 1.188 RESID 55 (G): H 8.242 8.242 8.723 -0.481 N HA C CA CB H RESID 3 (A): -2.545 0.764 -0.435 -0.721 2.019 0.048 RESID 4 (Y): -4.074 -0.517 -0.675 0.154 1.811 0.300 RESID 5 (R): -1.149 0.670 0.217 -1.440 4.378 1.191 RESID 6 (C): 6.762 -1.337 ----- 1.488 2.200 0.120 RESID 7 (P): ----- -0.167 0.920 0.842 1.266 ----- RESID 8 (V): 10.026 0.099 0.897 2.009 2.346 1.412 RESID 9 (C): 6.862 0.099 2.657 1.474 2.788 1.099 RESID 10 (D): 0.474 -0.485 0.213 5.182 -1.037 0.037 RESID 11 (Y): 8.918 -0.094 -1.204 2.702 1.202 0.500 RESID 12 (T): 9.930 0.572 -0.745 0.211 1.936 -0.110 RESID 13 (Y): 4.264 -0.324 -2.322 1.200 1.039 1.066 RESID 14 (D): 6.481 0.069 -1.563 -0.844 2.562 0.502 RESID 15 (E): -0.003 -0.242 -0.552 0.686 3.440 0.174 RESID 16 (G): -1.176 ----- 0.841 2.840 ----- 0.596 RESID 17 (K): -1.516 -0.070 1.248 0.267 1.269 -0.271 RESID 18 (G): -1.031 ----- 0.231 0.320 ----- 0.625 RESID 19 (D): -5.512 0.557 ----- -0.301 2.562 1.183 RESID 20 (P): ----- -0.300 1.428 1.024 1.209 ----- RESID 21 (R): 0.764 -0.078 1.027 1.831 1.709 -0.119 RESID 22 (E): -2.232 -0.195 -1.180 0.415 3.992 -0.046 RESID 23 (G): -1.571 ----- -0.168 0.457 ----- -0.235 RESID 24 (F): 0.539 0.554 ----- -1.945 0.099 0.045 RESID 25 (P): ----- -0.004 0.420 0.963 1.592 ----- RESID 26 (A): 3.726 -0.572 -0.547 1.459 0.253 0.635 RESID 27 (G): 0.455 ----- 0.320 1.577 ----- -0.886 RESID 28 (T): -0.259 -0.606 0.894 3.804 -0.800 0.023 RESID 29 (R): 5.894 -0.426 1.267 1.880 0.046 0.331 RESID 30 (W): 3.585 -0.454 2.444 2.060 3.468 1.410 RESID 31 (D): -6.249 0.109 -0.543 1.382 0.349 0.376 RESID 32 (Q): 0.076 -0.055 -1.291 0.147 1.896 0.486 RESID 33 (I): 3.830 -0.312 ----- 0.909 1.835 -0.320 RESID 34 (P): ----- -0.465 -0.984 1.797 1.076 ----- RESID 35 (D): -2.579 -0.399 -0.819 1.880 0.961 -0.351 RESID 36 (D): -4.303 -0.179 0.410 -0.343 -0.193 -0.072 RESID 37 (W): 2.035 -0.580 -1.483 3.773 1.532 -0.048 RESID 38 (C): -3.615 0.044 -3.294 -1.965 2.572 -1.737 RESID 39 (C): -1.088 -1.113 ----- 2.366 2.221 -0.552 RESID 40 (P): ----- -0.317 -0.070 -0.517 1.351 ----- RESID 41 (D): 3.826 0.069 -0.914 -0.216 1.986 0.258 RESID 42 (C): 2.117 0.540 0.086 -1.444 5.003 0.381 RESID 43 (S): -2.231 0.289 -0.403 -0.431 0.676 -0.637 RESID 44 (V): 0.220 -0.045 1.271 2.128 1.946 1.095 RESID 45 (R): -2.276 0.185 -0.890 -0.179 1.362 -1.299 RESID 46 (E): -0.830 0.510 -1.095 -1.083 3.510 0.712 RESID 47 (K): -3.017 -0.523 0.173 2.426 2.648 -0.588 RESID 48 (V): -6.048 0.214 -1.022 0.409 0.979 -0.150 RESID 49 (D): -0.119 0.457 0.787 -0.060 3.070 0.528 RESID 50 (F): 2.130 0.120 0.765 0.676 1.881 0.500 RESID 51 (E): -1.258 -0.117 0.572 0.886 -0.100 0.646 RESID 52 (R): 2.421 -0.382 0.053 2.046 1.300 0.406 RESID 53 (M): 1.856 -0.064 1.067 0.526 0.709 0.180 RESID 54 (G): 0.806 ----- 0.379 2.487 ----- -0.028 RESID 55 (G): 1.812 ----- -0.572 1.188 ----- -0.481 DATA CS_STAT_INFO N RMS: 3.928 ppm Count: 49 Average Difference: -0.748 +/- 3.896 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 56 Average Difference: 0.076 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 49 Average Difference: 0.080 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.690 ppm Count: 54 Average Difference: -0.895 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 2.104 ppm Count: 48 Average Difference: -1.689 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 49 Average Difference: -0.185 +/- 0.646 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 119.326 0.375 RESID 2 (T): HA 4.410 4.410 4.454 -0.044 RESID 2 (T): C 171.369 171.369 173.329 -1.960 RESID 2 (T): CA 61.966 61.966 62.485 -0.519 RESID 2 (T): CB 71.197 71.197 69.656 1.541 RESID 2 (T): H 9.154 9.154 8.494 0.660 RESID 3 (A): N 125.223 125.223 127.372 -2.149 RESID 3 (A): HA 5.485 5.485 4.775 0.710 RESID 3 (A): C 174.550 174.550 175.032 -0.482 RESID 3 (A): CA 51.136 51.136 51.977 -0.841 RESID 3 (A): CB 23.236 23.236 21.000 2.236 RESID 3 (A): H 8.067 8.067 8.023 0.044 RESID 4 (Y): N 119.327 119.327 123.435 -4.108 RESID 4 (Y): HA 4.834 4.834 4.681 0.153 RESID 4 (Y): C 174.331 174.331 174.452 -0.121 RESID 4 (Y): CA 57.792 57.792 57.876 -0.084 RESID 4 (Y): CB 44.073 44.073 41.317 2.756 RESID 4 (Y): H 9.008 9.008 8.629 0.379 RESID 5 (R): N 122.617 122.617 124.491 -1.874 RESID 5 (R): HA 5.482 5.482 4.724 0.758 RESID 5 (R): C 174.456 174.456 174.155 0.301 RESID 5 (R): CA 54.571 54.571 56.071 -1.500 RESID 5 (R): CB 36.478 36.478 32.136 4.342 RESID 5 (R): H 9.374 9.374 8.614 0.760 RESID 6 (C): N 131.493 131.493 124.997 6.496 RESID 6 (C): HA 3.306 3.306 4.601 -1.295 RESID 6 (C): CA 57.218 57.218 55.544 1.675 RESID 6 (C): CB 32.612 32.612 30.298 2.314 RESID 6 (C): H 9.180 9.180 9.027 0.153 RESID 7 (P): HA 4.383 4.383 4.500 -0.117 RESID 7 (P): C 177.281 177.281 176.122 1.159 RESID 7 (P): CA 64.699 64.699 63.784 0.915 RESID 7 (P): CB 33.138 33.138 31.752 1.386 RESID 8 (V): N 125.048 125.048 116.366 8.682 RESID 8 (V): HA 3.865 3.865 3.784 0.081 RESID 8 (V): C 177.405 177.405 176.353 1.052 RESID 8 (V): CA 66.224 66.224 64.046 2.178 RESID 8 (V): CB 33.281 33.281 31.320 1.961 RESID 8 (V): H 9.396 9.396 7.967 1.429 RESID 9 (C): N 121.339 121.339 114.226 7.113 RESID 9 (C): HA 4.843 4.843 4.830 0.013 RESID 9 (C): C 176.232 176.232 173.539 2.693 RESID 9 (C): CA 59.872 59.872 58.389 1.483 RESID 9 (C): CB 33.899 33.899 31.201 2.698 RESID 9 (C): H 8.536 8.536 7.520 1.016 RESID 10 (D): N 118.066 118.066 117.290 0.776 RESID 10 (D): HA 4.231 4.231 4.794 -0.563 RESID 10 (D): C 175.398 175.398 175.209 0.189 RESID 10 (D): CA 58.005 58.005 52.982 5.023 RESID 10 (D): CB 41.320 41.320 42.764 -1.444 RESID 10 (D): H 7.829 7.829 7.804 0.025 RESID 11 (Y): N 127.926 127.926 118.374 9.552 RESID 11 (Y): HA 4.163 4.163 4.197 -0.034 RESID 11 (Y): C 174.865 174.865 175.780 -0.915 RESID 11 (Y): CA 62.639 62.639 59.464 3.175 RESID 11 (Y): CB 40.242 40.242 38.942 1.300 RESID 11 (Y): H 9.158 9.158 8.550 0.608 RESID 12 (T): N 122.867 122.867 113.388 9.479 RESID 12 (T): HA 5.097 5.097 4.443 0.654 RESID 12 (T): C 172.419 172.419 173.231 -0.812 RESID 12 (T): CA 61.689 61.689 61.303 0.386 RESID 12 (T): CB 72.538 72.538 70.133 2.405 RESID 12 (T): H 7.803 7.803 7.926 -0.123 RESID 13 (Y): N 128.551 128.551 124.986 3.565 RESID 13 (Y): HA 4.498 4.498 4.740 -0.242 RESID 13 (Y): C 172.434 172.434 174.613 -2.179 RESID 13 (Y): CA 58.937 58.937 57.836 1.101 RESID 13 (Y): CB 41.423 41.423 40.455 0.968 RESID 13 (Y): H 9.633 9.633 8.510 1.123 RESID 14 (D): N 130.010 130.010 124.558 5.452 RESID 14 (D): HA 4.772 4.772 4.695 0.077 RESID 14 (D): C 175.913 175.913 176.974 -1.061 RESID 14 (D): CA 52.819 52.819 53.981 -1.162 RESID 14 (D): CB 44.883 44.883 42.474 2.409 RESID 14 (D): H 8.871 8.871 8.334 0.537 RESID 15 (E): N 124.543 124.543 126.105 -1.562 RESID 15 (E): HA 3.871 3.871 4.044 -0.173 RESID 15 (E): C 177.377 177.377 178.778 -1.401 RESID 15 (E): CA 59.851 59.851 60.157 -0.306 RESID 15 (E): CB 33.567 33.567 30.046 3.521 RESID 15 (E): H 8.513 8.513 8.739 -0.226 RESID 16 (G): N 101.955 101.955 105.182 -3.227 RESID 16 (G): C 175.805 175.805 175.626 0.179 RESID 16 (G): CA 47.481 47.481 46.384 1.097 RESID 16 (G): H 8.415 8.415 8.222 0.193 RESID 17 (K): N 118.967 118.967 120.734 -1.767 RESID 17 (K): HA 4.243 4.243 4.174 0.069 RESID 17 (K): C 178.731 178.731 177.745 0.986 RESID 17 (K): CA 57.830 57.830 57.818 0.012 RESID 17 (K): CB 35.378 35.378 33.301 2.076 RESID 17 (K): H 7.518 7.518 7.543 -0.025 RESID 18 (G): N 105.920 105.920 106.653 -0.733 RESID 18 (G): C 174.014 174.014 173.894 0.120 RESID 18 (G): CA 45.196 45.196 44.896 0.300 RESID 18 (G): H 8.340 8.340 8.020 0.320 RESID 19 (D): N 115.186 115.186 121.058 -5.872 RESID 19 (D): HA 4.999 4.999 4.463 0.536 RESID 19 (D): CA 53.849 53.849 53.812 0.037 RESID 19 (D): CB 42.778 42.778 40.817 1.961 RESID 19 (D): H 9.398 9.398 8.096 1.302 RESID 20 (P): HA 4.085 4.085 4.346 -0.261 RESID 20 (P): C 179.781 179.781 178.355 1.426 RESID 20 (P): CA 65.698 65.698 64.475 1.223 RESID 20 (P): CB 33.153 33.153 31.994 1.159 RESID 21 (R): N 119.558 119.558 118.709 0.849 RESID 21 (R): HA 4.035 4.035 4.080 -0.045 RESID 21 (R): C 178.035 178.035 177.048 0.987 RESID 21 (R): CA 60.027 60.027 58.434 1.593 RESID 21 (R): CB 30.792 30.792 29.354 1.438 RESID 21 (R): H 8.130 8.130 8.219 -0.089 RESID 22 (E): N 115.743 115.743 117.293 -1.550 RESID 22 (E): HA 4.088 4.088 4.298 -0.210 RESID 22 (E): C 175.223 175.223 176.288 -1.065 RESID 22 (E): CA 55.606 55.606 54.795 0.811 RESID 22 (E): CB 32.615 32.615 29.001 3.614 RESID 22 (E): H 7.351 7.351 7.407 -0.056 RESID 23 (G): N 104.201 104.201 106.647 -2.446 RESID 23 (G): C 173.653 173.653 173.760 -0.107 RESID 23 (G): CA 46.150 46.150 45.531 0.620 RESID 23 (G): H 7.418 7.418 7.600 -0.182 RESID 24 (F): N 119.913 119.913 119.292 0.621 RESID 24 (F): HA 5.348 5.348 4.821 0.527 RESID 24 (F): CA 52.426 52.426 54.269 -1.843 RESID 24 (F): CB 40.179 40.179 39.614 0.565 RESID 24 (F): H 7.332 7.332 7.189 0.143 RESID 25 (P): HA 4.380 4.380 4.438 -0.058 RESID 25 (P): C 176.423 176.423 176.373 0.050 RESID 25 (P): CA 63.164 63.164 62.302 0.862 RESID 25 (P): CB 33.773 33.773 32.228 1.545 RESID 26 (A): N 125.017 125.017 122.211 2.806 RESID 26 (A): HA 3.410 3.410 3.958 -0.548 RESID 26 (A): C 177.828 177.828 178.524 -0.696 RESID 26 (A): CA 55.354 55.354 53.485 1.869 RESID 26 (A): CB 18.850 18.850 18.743 0.107 RESID 26 (A): H 8.807 8.807 8.337 0.470 RESID 27 (G): N 112.134 112.134 113.073 -0.939 RESID 27 (G): C 174.600 174.600 174.952 -0.352 RESID 27 (G): CA 46.388 46.388 44.810 1.578 RESID 27 (G): H 8.047 8.047 8.701 -0.654 RESID 28 (T): N 117.918 117.918 120.828 -2.910 RESID 28 (T): HA 3.864 3.864 3.920 -0.056 RESID 28 (T): C 174.146 174.146 174.182 -0.036 RESID 28 (T): CA 65.904 65.904 64.221 1.683 RESID 28 (T): CB 68.895 68.895 68.783 0.112 RESID 28 (T): H 7.629 7.629 7.891 -0.262 RESID 29 (R): N 129.298 129.298 126.983 2.315 RESID 29 (R): HA 4.233 4.233 4.351 -0.118 RESID 29 (R): C 177.469 177.469 177.672 -0.203 RESID 29 (R): CA 56.070 56.070 55.504 0.566 RESID 29 (R): CB 32.377 32.377 30.845 1.532 RESID 29 (R): H 8.621 8.621 8.169 0.452 RESID 30 (W): N 123.961 123.961 123.324 0.637 RESID 30 (W): HA 3.985 3.985 4.133 -0.148 RESID 30 (W): C 178.407 178.407 176.989 1.418 RESID 30 (W): CA 60.243 60.243 59.227 1.016 RESID 30 (W): CB 32.213 32.213 28.526 3.687 RESID 30 (W): H 10.310 10.310 8.674 1.636 RESID 31 (D): N 111.781 111.781 118.812 -7.031 RESID 31 (D): HA 4.093 4.093 4.081 0.012 RESID 31 (D): C 176.435 176.435 177.017 -0.582 RESID 31 (D): CA 56.056 56.056 56.142 -0.086 RESID 31 (D): CB 40.739 40.739 39.668 1.071 RESID 31 (D): H 8.042 8.042 7.122 0.920 RESID 32 (Q): N 117.006 117.006 116.469 0.537 RESID 32 (Q): HA 3.949 3.949 4.013 -0.064 RESID 32 (Q): C 175.655 175.655 176.641 -0.986 RESID 32 (Q): CA 56.282 56.282 56.411 -0.129 RESID 32 (Q): CB 30.867 30.867 28.747 2.120 RESID 32 (Q): H 7.787 7.787 7.454 0.333 RESID 33 (I): N 125.130 125.130 121.521 3.609 RESID 33 (I): HA 3.306 3.306 3.531 -0.225 RESID 33 (I): CA 59.158 59.158 60.380 -1.222 RESID 33 (I): CB 38.472 38.472 37.085 1.387 RESID 33 (I): H 6.746 6.746 7.247 -0.501 RESID 34 (P): HA 4.067 4.067 4.533 -0.466 RESID 34 (P): C 176.375 176.375 177.413 -1.038 RESID 34 (P): CA 64.319 64.319 62.767 1.552 RESID 34 (P): CB 33.598 33.598 31.932 1.666 RESID 35 (D): N 119.176 119.176 122.845 -3.669 RESID 35 (D): HA 4.070 4.070 4.357 -0.287 RESID 35 (D): C 175.841 175.841 176.371 -0.530 RESID 35 (D): CA 57.984 57.984 55.863 2.121 RESID 35 (D): CB 41.663 41.663 40.275 1.388 RESID 35 (D): H 8.323 8.323 8.794 -0.471 RESID 36 (D): N 113.960 113.960 118.903 -4.943 RESID 36 (D): HA 4.484 4.484 4.625 -0.141 RESID 36 (D): C 175.704 175.704 176.160 -0.456 RESID 36 (D): CA 53.225 53.225 53.856 -0.631 RESID 36 (D): CB 40.353 40.353 40.983 -0.629 RESID 36 (D): H 8.035 8.035 8.183 -0.148 RESID 37 (W): N 123.373 123.373 120.983 2.390 RESID 37 (W): HA 4.175 4.175 4.419 -0.244 RESID 37 (W): C 174.365 174.365 176.336 -1.971 RESID 37 (W): CA 60.445 60.445 57.754 2.691 RESID 37 (W): CB 30.338 30.338 29.839 0.499 RESID 37 (W): H 7.524 7.524 7.608 -0.084 RESID 38 (C): N 122.179 122.179 124.889 -2.710 RESID 38 (C): HA 4.553 4.553 4.572 -0.019 RESID 38 (C): C 170.825 170.825 174.177 -3.352 RESID 38 (C): CA 56.470 56.470 58.416 -1.946 RESID 38 (C): CB 31.776 31.776 28.915 2.861 RESID 38 (C): H 6.987 6.987 8.261 -1.274 RESID 39 (C): N 122.613 122.613 123.219 -0.606 RESID 39 (C): HA 3.585 3.585 4.912 -1.327 RESID 39 (C): CA 58.215 58.215 55.778 2.437 RESID 39 (C): CB 32.590 32.590 30.145 2.445 RESID 39 (C): H 8.053 8.053 8.520 -0.467 RESID 40 (P): HA 3.989 3.989 4.318 -0.329 RESID 40 (P): C 176.898 176.898 176.863 0.035 RESID 40 (P): CA 64.560 64.560 65.085 -0.525 RESID 40 (P): CB 33.524 33.524 32.434 1.091 RESID 41 (D): N 122.580 122.580 119.070 3.510 RESID 41 (D): HA 4.673 4.673 4.548 0.125 RESID 41 (D): C 177.521 177.521 178.635 -1.114 RESID 41 (D): CA 56.575 56.575 56.560 0.015 RESID 41 (D): CB 42.949 42.949 40.657 2.292 RESID 41 (D): H 8.514 8.514 8.196 0.318 RESID 42 (C): N 120.989 120.989 119.655 1.334 RESID 42 (C): HA 4.575 4.575 4.164 0.411 RESID 42 (C): C 176.608 176.608 177.244 -0.636 RESID 42 (C): CA 60.702 60.702 61.915 -1.213 RESID 42 (C): CB 32.325 32.325 27.742 4.583 RESID 42 (C): H 8.489 8.489 8.327 0.162 RESID 43 (S): N 114.015 114.015 116.986 -2.971 RESID 43 (S): HA 4.552 4.552 4.324 0.228 RESID 43 (S): C 174.781 174.781 175.323 -0.542 RESID 43 (S): CA 60.651 60.651 61.388 -0.737 RESID 43 (S): CB 63.609 63.609 62.894 0.716 RESID 43 (S): H 7.259 7.259 8.102 -0.843 RESID 44 (V): N 113.888 113.888 113.910 -0.022 RESID 44 (V): HA 4.391 4.391 4.474 -0.083 RESID 44 (V): C 176.216 176.216 174.981 1.235 RESID 44 (V): CA 63.184 63.184 60.808 2.376 RESID 44 (V): CB 33.595 33.595 32.015 1.580 RESID 44 (V): H 8.640 8.640 7.606 1.034 RESID 45 (R): N 119.350 119.350 120.812 -1.462 RESID 45 (R): HA 4.726 4.726 4.650 0.076 RESID 45 (R): C 174.378 174.378 175.267 -0.889 RESID 45 (R): CA 54.492 54.492 54.708 -0.216 RESID 45 (R): CB 34.247 34.247 33.109 1.138 RESID 45 (R): H 6.674 6.674 7.908 -1.234 RESID 46 (E): N 122.707 122.707 123.848 -1.141 RESID 46 (E): HA 4.795 4.795 4.148 0.647 RESID 46 (E): C 176.797 176.797 178.045 -1.248 RESID 46 (E): CA 55.819 55.819 57.492 -1.673 RESID 46 (E): CB 33.988 33.988 30.558 3.430 RESID 46 (E): H 9.287 9.287 8.491 0.796 RESID 47 (K): N 121.213 121.213 123.998 -2.785 RESID 47 (K): HA 3.633 3.633 4.106 -0.473 RESID 47 (K): C 179.071 179.071 178.772 0.299 RESID 47 (K): CA 61.748 61.748 59.359 2.389 RESID 47 (K): CB 35.084 35.084 32.431 2.653 RESID 47 (K): H 8.229 8.229 8.841 -0.612 RESID 48 (V): N 112.335 112.335 117.955 -5.620 RESID 48 (V): HA 4.088 4.088 3.889 0.199 RESID 48 (V): C 175.267 175.267 175.985 -0.718 RESID 48 (V): CA 65.023 65.023 64.131 0.892 RESID 48 (V): CB 32.425 32.425 31.391 1.034 RESID 48 (V): H 7.813 7.813 7.937 -0.124 RESID 49 (D): N 118.790 118.790 119.031 -0.241 RESID 49 (D): HA 4.879 4.879 4.499 0.380 RESID 49 (D): C 177.232 177.232 177.249 -0.017 RESID 49 (D): CA 55.900 55.900 56.070 -0.170 RESID 49 (D): CB 44.292 44.292 40.742 3.550 RESID 49 (D): H 8.360 8.360 7.974 0.386 RESID 50 (F): N 121.477 121.477 118.895 2.582 RESID 50 (F): HA 4.528 4.528 4.241 0.287 RESID 50 (F): C 176.351 176.351 175.984 0.367 RESID 50 (F): CA 60.576 60.576 60.406 0.170 RESID 50 (F): CB 41.373 41.373 39.633 1.740 RESID 50 (F): H 8.227 8.227 7.670 0.557 RESID 51 (E): N 120.869 120.869 120.660 0.209 RESID 51 (E): HA 4.583 4.583 4.600 -0.017 RESID 51 (E): C 175.785 175.785 175.857 -0.072 RESID 51 (E): CA 55.664 55.664 55.474 0.190 RESID 51 (E): CB 33.082 33.082 31.410 1.672 RESID 51 (E): H 9.170 9.170 8.751 0.419 RESID 52 (R): N 126.629 126.629 125.112 1.517 RESID 52 (R): HA 3.657 3.657 4.299 -0.642 RESID 52 (R): C 176.531 176.531 176.069 0.462 RESID 52 (R): CA 57.361 57.361 56.117 1.244 RESID 52 (R): CB 31.394 31.394 30.607 0.787 RESID 52 (R): H 8.810 8.810 8.518 0.292 RESID 53 (M): N 127.146 127.146 123.764 3.382 RESID 53 (M): HA 4.358 4.358 4.486 -0.128 RESID 53 (M): C 176.545 176.545 176.829 -0.284 RESID 53 (M): CA 56.209 56.209 55.056 1.153 RESID 53 (M): CB 33.611 33.611 32.420 1.191 RESID 53 (M): H 8.561 8.561 7.837 0.724 RESID 54 (G): N 109.727 109.727 110.463 -0.736 RESID 54 (G): C 174.379 174.379 173.713 0.666 RESID 54 (G): CA 46.320 46.320 44.439 1.881 RESID 54 (G): H 8.286 8.286 8.416 -0.130 RESID 55 (G): N 109.085 109.085 109.901 -0.816 RESID 55 (G): C 173.142 173.142 173.389 -0.247 RESID 55 (G): CA 46.222 46.222 44.951 1.271 RESID 55 (G): H 8.242 8.242 8.269 -0.027 N HA C CA CB H RESID 3 (A): -2.149 0.710 -0.482 -0.841 2.236 0.044 RESID 4 (Y): -4.108 0.153 -0.121 -0.084 2.756 0.379 RESID 5 (R): -1.874 0.758 0.301 -1.500 4.342 0.760 RESID 6 (C): 6.496 -1.295 ----- 1.675 2.314 0.153 RESID 7 (P): ----- -0.117 1.159 0.915 1.386 ----- RESID 8 (V): 8.682 0.081 1.052 2.178 1.961 1.429 RESID 9 (C): 7.113 0.013 2.693 1.483 2.698 1.016 RESID 10 (D): 0.776 -0.563 0.189 5.023 -1.444 0.025 RESID 11 (Y): 9.552 -0.034 -0.915 3.175 1.300 0.608 RESID 12 (T): 9.479 0.654 -0.812 0.386 2.405 -0.123 RESID 13 (Y): 3.565 -0.242 -2.179 1.101 0.968 1.123 RESID 14 (D): 5.452 0.077 -1.061 -1.162 2.409 0.537 RESID 15 (E): -1.562 -0.173 -1.401 -0.306 3.521 -0.226 RESID 16 (G): -3.227 ----- 0.179 1.097 ----- 0.193 RESID 17 (K): -1.767 0.069 0.986 0.012 2.076 -0.025 RESID 18 (G): -0.733 ----- 0.120 0.300 ----- 0.320 RESID 19 (D): -5.872 0.536 ----- 0.037 1.961 1.302 RESID 20 (P): ----- -0.261 1.426 1.223 1.159 ----- RESID 21 (R): 0.849 -0.045 0.987 1.593 1.438 -0.089 RESID 22 (E): -1.550 -0.210 -1.065 0.811 3.614 -0.056 RESID 23 (G): -2.446 ----- -0.107 0.620 ----- -0.182 RESID 24 (F): 0.621 0.527 ----- -1.843 0.565 0.143 RESID 25 (P): ----- -0.058 0.050 0.862 1.545 ----- RESID 26 (A): 2.806 -0.548 -0.696 1.869 0.107 0.470 RESID 27 (G): -0.939 ----- -0.352 1.578 ----- -0.654 RESID 28 (T): -2.910 -0.056 -0.036 1.683 0.112 -0.262 RESID 29 (R): 2.315 -0.118 -0.203 0.566 1.532 0.452 RESID 30 (W): 0.637 -0.148 1.418 1.016 3.687 1.636 RESID 31 (D): -7.031 0.012 -0.582 -0.086 1.071 0.920 RESID 32 (Q): 0.537 -0.064 -0.986 -0.129 2.120 0.333 RESID 33 (I): 3.609 -0.225 ----- -1.222 1.387 -0.501 RESID 34 (P): ----- -0.466 -1.038 1.552 1.666 ----- RESID 35 (D): -3.669 -0.287 -0.530 2.121 1.388 -0.471 RESID 36 (D): -4.943 -0.141 -0.456 -0.631 -0.629 -0.148 RESID 37 (W): 2.390 -0.244 -1.971 2.691 0.499 -0.084 RESID 38 (C): -2.710 -0.019 -3.352 -1.946 2.861 -1.274 RESID 39 (C): -0.606 -1.327 ----- 2.437 2.445 -0.467 RESID 40 (P): ----- -0.329 0.035 -0.525 1.091 ----- RESID 41 (D): 3.510 0.125 -1.114 0.015 2.292 0.318 RESID 42 (C): 1.334 0.411 -0.636 -1.213 4.583 0.162 RESID 43 (S): -2.971 0.228 -0.542 -0.737 0.716 -0.843 RESID 44 (V): -0.022 -0.083 1.235 2.376 1.580 1.034 RESID 45 (R): -1.462 0.076 -0.889 -0.216 1.138 -1.234 RESID 46 (E): -1.141 0.647 -1.248 -1.673 3.430 0.796 RESID 47 (K): -2.785 -0.473 0.299 2.389 2.653 -0.612 RESID 48 (V): -5.620 0.199 -0.718 0.892 1.034 -0.124 RESID 49 (D): -0.241 0.380 -0.017 -0.170 3.550 0.386 RESID 50 (F): 2.582 0.287 0.367 0.170 1.740 0.557 RESID 51 (E): 0.209 -0.017 -0.072 0.190 1.672 0.419 RESID 52 (R): 1.517 -0.642 0.462 1.244 0.787 0.292 RESID 53 (M): 3.382 -0.128 -0.284 1.153 1.191 0.724 RESID 54 (G): -0.736 ----- 0.666 1.881 ----- -0.130 RESID 55 (G): -0.816 ----- -0.247 1.271 ----- -0.027 DATA CS_STAT_INFO N RMS: 3.786 ppm Count: 49 Average Difference: -0.284 +/- 3.815 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 56 Average Difference: 0.028 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 49 Average Difference: 0.254 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.514 ppm Count: 54 Average Difference: -0.644 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 2.157 ppm Count: 48 Average Difference: -1.801 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 49 Average Difference: -0.197 +/- 0.627 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 118.240 1.461 RESID 2 (T): HA 4.410 4.410 4.527 -0.117 RESID 2 (T): C 171.369 171.369 173.267 -1.898 RESID 2 (T): CA 61.966 61.966 61.801 0.165 RESID 2 (T): CB 71.197 71.197 69.726 1.471 RESID 2 (T): H 9.154 9.154 8.325 0.829 RESID 3 (A): N 125.223 125.223 127.742 -2.519 RESID 3 (A): HA 5.485 5.485 4.578 0.907 RESID 3 (A): C 174.550 174.550 174.963 -0.413 RESID 3 (A): CA 51.136 51.136 52.104 -0.968 RESID 3 (A): CB 23.236 23.236 21.150 2.086 RESID 3 (A): H 8.067 8.067 7.982 0.085 RESID 4 (Y): N 119.327 119.327 123.547 -4.220 RESID 4 (Y): HA 4.834 4.834 5.192 -0.358 RESID 4 (Y): C 174.331 174.331 174.951 -0.620 RESID 4 (Y): CA 57.792 57.792 57.397 0.395 RESID 4 (Y): CB 44.073 44.073 40.534 3.539 RESID 4 (Y): H 9.008 9.008 8.469 0.539 RESID 5 (R): N 122.617 122.617 124.728 -2.111 RESID 5 (R): HA 5.482 5.482 4.742 0.740 RESID 5 (R): C 174.456 174.456 174.506 -0.050 RESID 5 (R): CA 54.571 54.571 55.128 -0.557 RESID 5 (R): CB 36.478 36.478 32.265 4.213 RESID 5 (R): H 9.374 9.374 8.064 1.310 RESID 6 (C): N 131.493 131.493 124.487 7.006 RESID 6 (C): HA 3.306 3.306 4.806 -1.500 RESID 6 (C): CA 57.218 57.218 56.687 0.531 RESID 6 (C): CB 32.612 32.612 30.133 2.479 RESID 6 (C): H 9.180 9.180 9.058 0.122 RESID 7 (P): HA 4.383 4.383 4.536 -0.153 RESID 7 (P): C 177.281 177.281 176.968 0.313 RESID 7 (P): CA 64.699 64.699 63.913 0.786 RESID 7 (P): CB 33.138 33.138 31.990 1.148 RESID 8 (V): N 125.048 125.048 115.484 9.564 RESID 8 (V): HA 3.865 3.865 3.795 0.070 RESID 8 (V): C 177.405 177.405 176.243 1.162 RESID 8 (V): CA 66.224 66.224 63.769 2.455 RESID 8 (V): CB 33.281 33.281 31.750 1.531 RESID 8 (V): H 9.396 9.396 7.703 1.693 RESID 9 (C): N 121.339 121.339 111.970 9.369 RESID 9 (C): HA 4.843 4.843 4.705 0.138 RESID 9 (C): C 176.232 176.232 174.151 2.081 RESID 9 (C): CA 59.872 59.872 57.967 1.905 RESID 9 (C): CB 33.899 33.899 30.173 3.726 RESID 9 (C): H 8.536 8.536 7.296 1.240 RESID 10 (D): N 118.066 118.066 118.935 -0.869 RESID 10 (D): HA 4.231 4.231 4.773 -0.542 RESID 10 (D): C 175.398 175.398 174.980 0.418 RESID 10 (D): CA 58.005 58.005 53.233 4.772 RESID 10 (D): CB 41.320 41.320 43.749 -2.429 RESID 10 (D): H 7.829 7.829 7.595 0.234 RESID 11 (Y): N 127.926 127.926 119.601 8.325 RESID 11 (Y): HA 4.163 4.163 4.487 -0.324 RESID 11 (Y): C 174.865 174.865 176.269 -1.404 RESID 11 (Y): CA 62.639 62.639 59.602 3.037 RESID 11 (Y): CB 40.242 40.242 39.100 1.142 RESID 11 (Y): H 9.158 9.158 8.467 0.691 RESID 12 (T): N 122.867 122.867 116.023 6.844 RESID 12 (T): HA 5.097 5.097 4.572 0.525 RESID 12 (T): C 172.419 172.419 173.498 -1.079 RESID 12 (T): CA 61.689 61.689 61.343 0.346 RESID 12 (T): CB 72.538 72.538 70.092 2.446 RESID 12 (T): H 7.803 7.803 8.344 -0.541 RESID 13 (Y): N 128.551 128.551 124.535 4.016 RESID 13 (Y): HA 4.498 4.498 4.985 -0.487 RESID 13 (Y): C 172.434 172.434 173.555 -1.121 RESID 13 (Y): CA 58.937 58.937 55.815 3.122 RESID 13 (Y): CB 41.423 41.423 39.419 2.004 RESID 13 (Y): H 9.633 9.633 7.941 1.692 RESID 14 (D): N 130.010 130.010 124.611 5.399 RESID 14 (D): HA 4.772 4.772 4.624 0.148 RESID 14 (D): C 175.913 175.913 177.303 -1.390 RESID 14 (D): CA 52.819 52.819 53.911 -1.092 RESID 14 (D): CB 44.883 44.883 42.630 2.253 RESID 14 (D): H 8.871 8.871 8.352 0.519 RESID 15 (E): N 124.543 124.543 125.509 -0.966 RESID 15 (E): HA 3.871 3.871 4.104 -0.233 RESID 15 (E): C 177.377 177.377 179.082 -1.705 RESID 15 (E): CA 59.851 59.851 59.289 0.562 RESID 15 (E): CB 33.567 33.567 29.701 3.866 RESID 15 (E): H 8.513 8.513 8.736 -0.223 RESID 16 (G): N 101.955 101.955 105.364 -3.409 RESID 16 (G): C 175.805 175.805 175.230 0.575 RESID 16 (G): CA 47.481 47.481 46.200 1.281 RESID 16 (G): H 8.415 8.415 8.354 0.061 RESID 17 (K): N 118.967 118.967 120.085 -1.118 RESID 17 (K): HA 4.243 4.243 4.248 -0.005 RESID 17 (K): C 178.731 178.731 177.819 0.912 RESID 17 (K): CA 57.830 57.830 57.631 0.199 RESID 17 (K): CB 35.378 35.378 33.604 1.774 RESID 17 (K): H 7.518 7.518 7.649 -0.131 RESID 18 (G): N 105.920 105.920 106.980 -1.060 RESID 18 (G): C 174.014 174.014 174.008 0.006 RESID 18 (G): CA 45.196 45.196 45.069 0.127 RESID 18 (G): H 8.340 8.340 8.302 0.038 RESID 19 (D): N 115.186 115.186 121.490 -6.304 RESID 19 (D): HA 4.999 4.999 4.529 0.470 RESID 19 (D): CA 53.849 53.849 53.936 -0.087 RESID 19 (D): CB 42.778 42.778 40.451 2.327 RESID 19 (D): H 9.398 9.398 8.092 1.306 RESID 20 (P): HA 4.085 4.085 4.355 -0.270 RESID 20 (P): C 179.781 179.781 178.546 1.235 RESID 20 (P): CA 65.698 65.698 64.418 1.280 RESID 20 (P): CB 33.153 33.153 32.004 1.149 RESID 21 (R): N 119.558 119.558 119.231 0.327 RESID 21 (R): HA 4.035 4.035 4.057 -0.022 RESID 21 (R): C 178.035 178.035 177.381 0.654 RESID 21 (R): CA 60.027 60.027 58.335 1.692 RESID 21 (R): CB 30.792 30.792 29.857 0.935 RESID 21 (R): H 8.130 8.130 7.868 0.262 RESID 22 (E): N 115.743 115.743 117.016 -1.273 RESID 22 (E): HA 4.088 4.088 4.355 -0.267 RESID 22 (E): C 175.223 175.223 176.260 -1.037 RESID 22 (E): CA 55.606 55.606 54.596 1.010 RESID 22 (E): CB 32.615 32.615 28.682 3.933 RESID 22 (E): H 7.351 7.351 7.422 -0.071 RESID 23 (G): N 104.201 104.201 106.142 -1.941 RESID 23 (G): C 173.653 173.653 173.782 -0.129 RESID 23 (G): CA 46.150 46.150 45.688 0.462 RESID 23 (G): H 7.418 7.418 7.776 -0.358 RESID 24 (F): N 119.913 119.913 119.270 0.643 RESID 24 (F): HA 5.348 5.348 4.772 0.576 RESID 24 (F): CA 52.426 52.426 54.627 -2.201 RESID 24 (F): CB 40.179 40.179 40.117 0.062 RESID 24 (F): H 7.332 7.332 7.264 0.068 RESID 25 (P): HA 4.380 4.380 4.469 -0.089 RESID 25 (P): C 176.423 176.423 176.591 -0.168 RESID 25 (P): CA 63.164 63.164 62.114 1.050 RESID 25 (P): CB 33.773 33.773 32.709 1.065 RESID 26 (A): N 125.017 125.017 122.602 2.415 RESID 26 (A): HA 3.410 3.410 4.017 -0.607 RESID 26 (A): C 177.828 177.828 178.559 -0.731 RESID 26 (A): CA 55.354 55.354 53.447 1.907 RESID 26 (A): CB 18.850 18.850 18.798 0.052 RESID 26 (A): H 8.807 8.807 8.442 0.365 RESID 27 (G): N 112.134 112.134 113.133 -0.999 RESID 27 (G): C 174.600 174.600 174.995 -0.395 RESID 27 (G): CA 46.388 46.388 44.772 1.616 RESID 27 (G): H 8.047 8.047 8.793 -0.746 RESID 28 (T): N 117.918 117.918 119.122 -1.204 RESID 28 (T): HA 3.864 3.864 3.974 -0.110 RESID 28 (T): C 174.146 174.146 174.199 -0.053 RESID 28 (T): CA 65.904 65.904 63.856 2.047 RESID 28 (T): CB 68.895 68.895 68.978 -0.084 RESID 28 (T): H 7.629 7.629 7.988 -0.359 RESID 29 (R): N 129.298 129.298 127.377 1.921 RESID 29 (R): HA 4.233 4.233 4.410 -0.177 RESID 29 (R): C 177.469 177.469 177.846 -0.377 RESID 29 (R): CA 56.070 56.070 55.671 0.399 RESID 29 (R): CB 32.377 32.377 30.596 1.781 RESID 29 (R): H 8.621 8.621 8.393 0.228 RESID 30 (W): N 123.961 123.961 123.824 0.137 RESID 30 (W): HA 3.985 3.985 4.135 -0.150 RESID 30 (W): C 178.407 178.407 177.116 1.291 RESID 30 (W): CA 60.243 60.243 59.176 1.067 RESID 30 (W): CB 32.213 32.213 28.676 3.537 RESID 30 (W): H 10.310 10.310 8.059 2.251 RESID 31 (D): N 111.781 111.781 118.447 -6.666 RESID 31 (D): HA 4.093 4.093 4.340 -0.247 RESID 31 (D): C 176.435 176.435 176.804 -0.369 RESID 31 (D): CA 56.056 56.056 55.188 0.868 RESID 31 (D): CB 40.739 40.739 39.590 1.149 RESID 31 (D): H 8.042 8.042 7.212 0.830 RESID 32 (Q): N 117.006 117.006 116.589 0.417 RESID 32 (Q): HA 3.949 3.949 3.993 -0.044 RESID 32 (Q): C 175.655 175.655 176.437 -0.782 RESID 32 (Q): CA 56.282 56.282 56.446 -0.164 RESID 32 (Q): CB 30.867 30.867 28.924 1.943 RESID 32 (Q): H 7.787 7.787 7.325 0.462 RESID 33 (I): N 125.130 125.130 121.676 3.454 RESID 33 (I): HA 3.306 3.306 3.764 -0.458 RESID 33 (I): CA 59.158 59.158 58.525 0.633 RESID 33 (I): CB 38.472 38.472 36.510 1.962 RESID 33 (I): H 6.746 6.746 7.110 -0.364 RESID 34 (P): HA 4.067 4.067 4.518 -0.451 RESID 34 (P): C 176.375 176.375 177.190 -0.815 RESID 34 (P): CA 64.319 64.319 62.642 1.677 RESID 34 (P): CB 33.598 33.598 32.332 1.266 RESID 35 (D): N 119.176 119.176 123.215 -4.039 RESID 35 (D): HA 4.070 4.070 4.479 -0.409 RESID 35 (D): C 175.841 175.841 176.682 -0.841 RESID 35 (D): CA 57.984 57.984 55.585 2.399 RESID 35 (D): CB 41.663 41.663 40.837 0.827 RESID 35 (D): H 8.323 8.323 8.771 -0.448 RESID 36 (D): N 113.960 113.960 118.647 -4.687 RESID 36 (D): HA 4.484 4.484 4.633 -0.149 RESID 36 (D): C 175.704 175.704 176.945 -1.241 RESID 36 (D): CA 53.225 53.225 54.909 -1.684 RESID 36 (D): CB 40.353 40.353 40.941 -0.588 RESID 36 (D): H 8.035 8.035 8.315 -0.280 RESID 37 (W): N 123.373 123.373 121.320 2.053 RESID 37 (W): HA 4.175 4.175 4.473 -0.298 RESID 37 (W): C 174.365 174.365 176.811 -2.446 RESID 37 (W): CA 60.445 60.445 57.708 2.737 RESID 37 (W): CB 30.338 30.338 30.147 0.191 RESID 37 (W): H 7.524 7.524 7.762 -0.238 RESID 38 (C): N 122.179 122.179 123.253 -1.074 RESID 38 (C): HA 4.553 4.553 4.577 -0.024 RESID 38 (C): C 170.825 170.825 174.349 -3.524 RESID 38 (C): CA 56.470 56.470 58.172 -1.702 RESID 38 (C): CB 31.776 31.776 28.777 2.999 RESID 38 (C): H 6.987 6.987 8.356 -1.369 RESID 39 (C): N 122.613 122.613 126.069 -3.456 RESID 39 (C): HA 3.585 3.585 4.940 -1.355 RESID 39 (C): CA 58.215 58.215 56.121 2.094 RESID 39 (C): CB 32.590 32.590 29.588 3.002 RESID 39 (C): H 8.053 8.053 8.818 -0.765 RESID 40 (P): HA 3.989 3.989 4.328 -0.339 RESID 40 (P): C 176.898 176.898 177.121 -0.223 RESID 40 (P): CA 64.560 64.560 65.329 -0.769 RESID 40 (P): CB 33.524 33.524 32.312 1.212 RESID 41 (D): N 122.580 122.580 118.557 4.023 RESID 41 (D): HA 4.673 4.673 4.641 0.032 RESID 41 (D): C 177.521 177.521 178.448 -0.927 RESID 41 (D): CA 56.575 56.575 56.830 -0.255 RESID 41 (D): CB 42.949 42.949 41.054 1.895 RESID 41 (D): H 8.514 8.514 8.214 0.300 RESID 42 (C): N 120.989 120.989 118.637 2.352 RESID 42 (C): HA 4.575 4.575 4.140 0.435 RESID 42 (C): C 176.608 176.608 176.454 0.154 RESID 42 (C): CA 60.702 60.702 61.970 -1.268 RESID 42 (C): CB 32.325 32.325 27.373 4.952 RESID 42 (C): H 8.489 8.489 8.172 0.317 RESID 43 (S): N 114.015 114.015 116.152 -2.137 RESID 43 (S): HA 4.552 4.552 4.273 0.279 RESID 43 (S): C 174.781 174.781 175.397 -0.616 RESID 43 (S): CA 60.651 60.651 61.088 -0.437 RESID 43 (S): CB 63.609 63.609 63.099 0.510 RESID 43 (S): H 7.259 7.259 7.868 -0.609 RESID 44 (V): N 113.888 113.888 113.548 0.340 RESID 44 (V): HA 4.391 4.391 4.376 0.015 RESID 44 (V): C 176.216 176.216 175.125 1.091 RESID 44 (V): CA 63.184 63.184 61.531 1.653 RESID 44 (V): CB 33.595 33.595 31.428 2.167 RESID 44 (V): H 8.640 8.640 7.695 0.945 RESID 45 (R): N 119.350 119.350 120.138 -0.788 RESID 45 (R): HA 4.726 4.726 4.539 0.187 RESID 45 (R): C 174.378 174.378 174.650 -0.272 RESID 45 (R): CA 54.492 54.492 53.984 0.508 RESID 45 (R): CB 34.247 34.247 34.184 0.063 RESID 45 (R): H 6.674 6.674 7.890 -1.216 RESID 46 (E): N 122.707 122.707 120.764 1.943 RESID 46 (E): HA 4.795 4.795 4.625 0.170 RESID 46 (E): C 176.797 176.797 177.691 -0.894 RESID 46 (E): CA 55.819 55.819 55.078 0.741 RESID 46 (E): CB 33.988 33.988 30.613 3.376 RESID 46 (E): H 9.287 9.287 8.654 0.633 RESID 47 (K): N 121.213 121.213 124.541 -3.328 RESID 47 (K): HA 3.633 3.633 4.198 -0.565 RESID 47 (K): C 179.071 179.071 178.548 0.523 RESID 47 (K): CA 61.748 61.748 59.530 2.218 RESID 47 (K): CB 35.084 35.084 32.566 2.518 RESID 47 (K): H 8.229 8.229 8.879 -0.650 RESID 48 (V): N 112.335 112.335 117.040 -4.705 RESID 48 (V): HA 4.088 4.088 3.873 0.215 RESID 48 (V): C 175.267 175.267 176.222 -0.955 RESID 48 (V): CA 65.023 65.023 64.078 0.945 RESID 48 (V): CB 32.425 32.425 31.575 0.850 RESID 48 (V): H 7.813 7.813 8.118 -0.305 RESID 49 (D): N 118.790 118.790 119.455 -0.665 RESID 49 (D): HA 4.879 4.879 4.432 0.447 RESID 49 (D): C 177.232 177.232 176.608 0.624 RESID 49 (D): CA 55.900 55.900 55.742 0.158 RESID 49 (D): CB 44.292 44.292 41.220 3.072 RESID 49 (D): H 8.360 8.360 7.881 0.479 RESID 50 (F): N 121.477 121.477 119.757 1.720 RESID 50 (F): HA 4.528 4.528 4.274 0.254 RESID 50 (F): C 176.351 176.351 175.509 0.842 RESID 50 (F): CA 60.576 60.576 60.017 0.559 RESID 50 (F): CB 41.373 41.373 38.255 3.118 RESID 50 (F): H 8.227 8.227 7.582 0.645 RESID 51 (E): N 120.869 120.869 124.819 -3.950 RESID 51 (E): HA 4.583 4.583 4.727 -0.144 RESID 51 (E): C 175.785 175.785 175.431 0.354 RESID 51 (E): CA 55.664 55.664 54.897 0.767 RESID 51 (E): CB 33.082 33.082 32.510 0.572 RESID 51 (E): H 9.170 9.170 8.168 1.002 RESID 52 (R): N 126.629 126.629 121.548 5.081 RESID 52 (R): HA 3.657 3.657 4.740 -1.083 RESID 52 (R): C 176.531 176.531 176.172 0.359 RESID 52 (R): CA 57.361 57.361 54.958 2.403 RESID 52 (R): CB 31.394 31.394 31.585 -0.191 RESID 52 (R): H 8.810 8.810 8.428 0.382 RESID 53 (M): N 127.146 127.146 124.466 2.680 RESID 53 (M): HA 4.358 4.358 4.538 -0.180 RESID 53 (M): C 176.545 176.545 176.075 0.470 RESID 53 (M): CA 56.209 56.209 54.943 1.266 RESID 53 (M): CB 33.611 33.611 32.413 1.198 RESID 53 (M): H 8.561 8.561 7.842 0.719 RESID 54 (G): N 109.727 109.727 110.219 -0.492 RESID 54 (G): C 174.379 174.379 173.874 0.505 RESID 54 (G): CA 46.320 46.320 44.146 2.174 RESID 54 (G): H 8.286 8.286 8.256 0.030 RESID 55 (G): N 109.085 109.085 109.795 -0.710 RESID 55 (G): C 173.142 173.142 173.803 -0.661 RESID 55 (G): CA 46.222 46.222 44.730 1.492 RESID 55 (G): H 8.242 8.242 8.207 0.035 N HA C CA CB H RESID 3 (A): -2.519 0.907 -0.413 -0.968 2.086 0.085 RESID 4 (Y): -4.220 -0.358 -0.620 0.395 3.539 0.539 RESID 5 (R): -2.111 0.740 -0.050 -0.557 4.213 1.310 RESID 6 (C): 7.006 -1.500 ----- 0.531 2.479 0.122 RESID 7 (P): ----- -0.153 0.313 0.786 1.148 ----- RESID 8 (V): 9.564 0.070 1.162 2.455 1.531 1.693 RESID 9 (C): 9.369 0.138 2.081 1.905 3.726 1.240 RESID 10 (D): -0.869 -0.542 0.418 4.772 -2.429 0.234 RESID 11 (Y): 8.325 -0.324 -1.404 3.037 1.142 0.691 RESID 12 (T): 6.844 0.525 -1.079 0.346 2.446 -0.541 RESID 13 (Y): 4.016 -0.487 -1.121 3.122 2.004 1.692 RESID 14 (D): 5.399 0.148 -1.390 -1.092 2.253 0.519 RESID 15 (E): -0.966 -0.233 -1.705 0.562 3.866 -0.223 RESID 16 (G): -3.409 ----- 0.575 1.281 ----- 0.061 RESID 17 (K): -1.118 -0.005 0.912 0.199 1.774 -0.131 RESID 18 (G): -1.060 ----- 0.006 0.127 ----- 0.038 RESID 19 (D): -6.304 0.470 ----- -0.087 2.327 1.306 RESID 20 (P): ----- -0.270 1.235 1.280 1.149 ----- RESID 21 (R): 0.327 -0.022 0.654 1.692 0.935 0.262 RESID 22 (E): -1.273 -0.267 -1.037 1.010 3.933 -0.071 RESID 23 (G): -1.941 ----- -0.129 0.462 ----- -0.358 RESID 24 (F): 0.643 0.576 ----- -2.201 0.062 0.068 RESID 25 (P): ----- -0.089 -0.168 1.050 1.065 ----- RESID 26 (A): 2.415 -0.607 -0.731 1.907 0.052 0.365 RESID 27 (G): -0.999 ----- -0.395 1.616 ----- -0.746 RESID 28 (T): -1.204 -0.110 -0.053 2.047 -0.084 -0.359 RESID 29 (R): 1.921 -0.177 -0.377 0.399 1.781 0.228 RESID 30 (W): 0.137 -0.150 1.291 1.067 3.537 2.251 RESID 31 (D): -6.666 -0.247 -0.369 0.868 1.149 0.830 RESID 32 (Q): 0.417 -0.044 -0.782 -0.164 1.943 0.462 RESID 33 (I): 3.454 -0.458 ----- 0.633 1.962 -0.364 RESID 34 (P): ----- -0.451 -0.815 1.677 1.266 ----- RESID 35 (D): -4.039 -0.409 -0.841 2.399 0.827 -0.448 RESID 36 (D): -4.687 -0.149 -1.241 -1.684 -0.588 -0.280 RESID 37 (W): 2.053 -0.298 -2.446 2.737 0.191 -0.238 RESID 38 (C): -1.074 -0.024 -3.524 -1.702 2.999 -1.369 RESID 39 (C): -3.456 -1.355 ----- 2.094 3.002 -0.765 RESID 40 (P): ----- -0.339 -0.223 -0.769 1.212 ----- RESID 41 (D): 4.023 0.032 -0.927 -0.255 1.895 0.300 RESID 42 (C): 2.352 0.435 0.154 -1.268 4.952 0.317 RESID 43 (S): -2.137 0.279 -0.616 -0.437 0.510 -0.609 RESID 44 (V): 0.340 0.015 1.091 1.653 2.167 0.945 RESID 45 (R): -0.788 0.187 -0.272 0.508 0.063 -1.216 RESID 46 (E): 1.943 0.170 -0.894 0.741 3.376 0.633 RESID 47 (K): -3.328 -0.565 0.523 2.218 2.518 -0.650 RESID 48 (V): -4.705 0.215 -0.955 0.945 0.850 -0.305 RESID 49 (D): -0.665 0.447 0.624 0.158 3.072 0.479 RESID 50 (F): 1.720 0.254 0.842 0.559 3.118 0.645 RESID 51 (E): -3.950 -0.144 0.354 0.767 0.572 1.002 RESID 52 (R): 5.081 -1.083 0.359 2.403 -0.191 0.382 RESID 53 (M): 2.680 -0.180 0.470 1.266 1.198 0.719 RESID 54 (G): -0.492 ----- 0.505 2.174 ----- 0.030 RESID 55 (G): -0.710 ----- -0.661 1.492 ----- 0.035 DATA CS_STAT_INFO N RMS: 3.840 ppm Count: 49 Average Difference: -0.343 +/- 3.865 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 56 Average Difference: 0.088 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 49 Average Difference: 0.277 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 54 Average Difference: -0.858 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 2.256 ppm Count: 48 Average Difference: -1.751 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 49 Average Difference: -0.238 +/- 0.739 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 117.558 2.143 RESID 2 (T): HA 4.410 4.410 4.563 -0.153 RESID 2 (T): C 171.369 171.369 173.224 -1.855 RESID 2 (T): CA 61.966 61.966 62.415 -0.449 RESID 2 (T): CB 71.197 71.197 70.063 1.134 RESID 2 (T): H 9.154 9.154 8.555 0.599 RESID 3 (A): N 125.223 125.223 127.270 -2.047 RESID 3 (A): HA 5.485 5.485 4.575 0.910 RESID 3 (A): C 174.550 174.550 174.871 -0.321 RESID 3 (A): CA 51.136 51.136 52.073 -0.937 RESID 3 (A): CB 23.236 23.236 21.116 2.120 RESID 3 (A): H 8.067 8.067 8.076 -0.009 RESID 4 (Y): N 119.327 119.327 124.103 -4.776 RESID 4 (Y): HA 4.834 4.834 4.838 -0.004 RESID 4 (Y): C 174.331 174.331 174.781 -0.450 RESID 4 (Y): CA 57.792 57.792 57.789 0.003 RESID 4 (Y): CB 44.073 44.073 40.721 3.352 RESID 4 (Y): H 9.008 9.008 8.567 0.441 RESID 5 (R): N 122.617 122.617 124.626 -2.009 RESID 5 (R): HA 5.482 5.482 4.842 0.640 RESID 5 (R): C 174.456 174.456 174.495 -0.039 RESID 5 (R): CA 54.571 54.571 55.662 -1.091 RESID 5 (R): CB 36.478 36.478 32.480 3.998 RESID 5 (R): H 9.374 9.374 8.167 1.207 RESID 6 (C): N 131.493 131.493 125.155 6.338 RESID 6 (C): HA 3.306 3.306 4.769 -1.463 RESID 6 (C): CA 57.218 57.218 56.619 0.599 RESID 6 (C): CB 32.612 32.612 30.107 2.505 RESID 6 (C): H 9.180 9.180 9.087 0.093 RESID 7 (P): HA 4.383 4.383 4.457 -0.074 RESID 7 (P): C 177.281 177.281 177.161 0.120 RESID 7 (P): CA 64.699 64.699 64.183 0.516 RESID 7 (P): CB 33.138 33.138 31.987 1.151 RESID 8 (V): N 125.048 125.048 111.646 13.402 RESID 8 (V): HA 3.865 3.865 3.823 0.042 RESID 8 (V): C 177.405 177.405 176.063 1.342 RESID 8 (V): CA 66.224 66.224 63.229 2.995 RESID 8 (V): CB 33.281 33.281 29.643 3.638 RESID 8 (V): H 9.396 9.396 7.960 1.436 RESID 9 (C): N 121.339 121.339 116.756 4.583 RESID 9 (C): HA 4.843 4.843 4.556 0.287 RESID 9 (C): C 176.232 176.232 173.799 2.433 RESID 9 (C): CA 59.872 59.872 59.950 -0.078 RESID 9 (C): CB 33.899 33.899 31.012 2.887 RESID 9 (C): H 8.536 8.536 7.315 1.221 RESID 10 (D): N 118.066 118.066 116.902 1.164 RESID 10 (D): HA 4.231 4.231 4.756 -0.525 RESID 10 (D): C 175.398 175.398 175.292 0.106 RESID 10 (D): CA 58.005 58.005 53.093 4.912 RESID 10 (D): CB 41.320 41.320 42.504 -1.184 RESID 10 (D): H 7.829 7.829 7.661 0.168 RESID 11 (Y): N 127.926 127.926 119.029 8.897 RESID 11 (Y): HA 4.163 4.163 4.241 -0.078 RESID 11 (Y): C 174.865 174.865 176.100 -1.235 RESID 11 (Y): CA 62.639 62.639 59.793 2.846 RESID 11 (Y): CB 40.242 40.242 38.890 1.352 RESID 11 (Y): H 9.158 9.158 8.573 0.585 RESID 12 (T): N 122.867 122.867 115.045 7.822 RESID 12 (T): HA 5.097 5.097 4.504 0.593 RESID 12 (T): C 172.419 172.419 173.120 -0.701 RESID 12 (T): CA 61.689 61.689 61.368 0.321 RESID 12 (T): CB 72.538 72.538 70.191 2.348 RESID 12 (T): H 7.803 7.803 7.853 -0.050 RESID 13 (Y): N 128.551 128.551 126.042 2.509 RESID 13 (Y): HA 4.498 4.498 4.700 -0.202 RESID 13 (Y): C 172.434 172.434 174.251 -1.817 RESID 13 (Y): CA 58.937 58.937 57.632 1.305 RESID 13 (Y): CB 41.423 41.423 40.475 0.948 RESID 13 (Y): H 9.633 9.633 8.595 1.038 RESID 14 (D): N 130.010 130.010 123.451 6.559 RESID 14 (D): HA 4.772 4.772 4.667 0.105 RESID 14 (D): C 175.913 175.913 177.664 -1.751 RESID 14 (D): CA 52.819 52.819 53.769 -0.950 RESID 14 (D): CB 44.883 44.883 42.709 2.174 RESID 14 (D): H 8.871 8.871 8.302 0.569 RESID 15 (E): N 124.543 124.543 126.461 -1.918 RESID 15 (E): HA 3.871 3.871 4.310 -0.439 RESID 15 (E): C 177.377 177.377 177.702 -0.325 RESID 15 (E): CA 59.851 59.851 58.471 1.380 RESID 15 (E): CB 33.567 33.567 29.375 4.192 RESID 15 (E): H 8.513 8.513 8.775 -0.262 RESID 16 (G): N 101.955 101.955 105.133 -3.178 RESID 16 (G): C 175.805 175.805 175.274 0.531 RESID 16 (G): CA 47.481 47.481 45.108 2.373 RESID 16 (G): H 8.415 8.415 8.271 0.144 RESID 17 (K): N 118.967 118.967 122.144 -3.177 RESID 17 (K): HA 4.243 4.243 4.315 -0.072 RESID 17 (K): C 178.731 178.731 177.369 1.362 RESID 17 (K): CA 57.830 57.830 56.005 1.825 RESID 17 (K): CB 35.378 35.378 33.904 1.474 RESID 17 (K): H 7.518 7.518 7.895 -0.377 RESID 18 (G): N 105.920 105.920 109.415 -3.495 RESID 18 (G): C 174.014 174.014 174.218 -0.204 RESID 18 (G): CA 45.196 45.196 45.146 0.050 RESID 18 (G): H 8.340 8.340 7.984 0.356 RESID 19 (D): N 115.186 115.186 121.620 -6.434 RESID 19 (D): HA 4.999 4.999 5.018 -0.019 RESID 19 (D): CA 53.849 53.849 51.202 2.647 RESID 19 (D): CB 42.778 42.778 41.173 1.605 RESID 19 (D): H 9.398 9.398 7.889 1.509 RESID 20 (P): HA 4.085 4.085 4.392 -0.307 RESID 20 (P): C 179.781 179.781 178.469 1.312 RESID 20 (P): CA 65.698 65.698 64.209 1.489 RESID 20 (P): CB 33.153 33.153 32.003 1.150 RESID 21 (R): N 119.558 119.558 118.726 0.832 RESID 21 (R): HA 4.035 4.035 4.226 -0.191 RESID 21 (R): C 178.035 178.035 177.023 1.012 RESID 21 (R): CA 60.027 60.027 58.146 1.881 RESID 21 (R): CB 30.792 30.792 29.829 0.963 RESID 21 (R): H 8.130 8.130 8.258 -0.128 RESID 22 (E): N 115.743 115.743 118.328 -2.585 RESID 22 (E): HA 4.088 4.088 4.309 -0.221 RESID 22 (E): C 175.223 175.223 175.996 -0.773 RESID 22 (E): CA 55.606 55.606 55.135 0.471 RESID 22 (E): CB 32.615 32.615 28.761 3.854 RESID 22 (E): H 7.351 7.351 7.495 -0.144 RESID 23 (G): N 104.201 104.201 106.614 -2.413 RESID 23 (G): C 173.653 173.653 173.630 0.023 RESID 23 (G): CA 46.150 46.150 45.325 0.825 RESID 23 (G): H 7.418 7.418 7.515 -0.097 RESID 24 (F): N 119.913 119.913 118.466 1.447 RESID 24 (F): HA 5.348 5.348 4.838 0.510 RESID 24 (F): CA 52.426 52.426 54.469 -2.043 RESID 24 (F): CB 40.179 40.179 39.871 0.308 RESID 24 (F): H 7.332 7.332 7.389 -0.057 RESID 25 (P): HA 4.380 4.380 4.527 -0.147 RESID 25 (P): C 176.423 176.423 176.578 -0.155 RESID 25 (P): CA 63.164 63.164 62.205 0.959 RESID 25 (P): CB 33.773 33.773 32.376 1.397 RESID 26 (A): N 125.017 125.017 120.585 4.432 RESID 26 (A): HA 3.410 3.410 4.019 -0.609 RESID 26 (A): C 177.828 177.828 179.279 -1.451 RESID 26 (A): CA 55.354 55.354 53.656 1.698 RESID 26 (A): CB 18.850 18.850 19.017 -0.167 RESID 26 (A): H 8.807 8.807 8.219 0.588 RESID 27 (G): N 112.134 112.134 111.700 0.434 RESID 27 (G): C 174.600 174.600 174.844 -0.244 RESID 27 (G): CA 46.388 46.388 45.359 1.029 RESID 27 (G): H 8.047 8.047 8.899 -0.852 RESID 28 (T): N 117.918 117.918 120.756 -2.838 RESID 28 (T): HA 3.864 3.864 4.016 -0.152 RESID 28 (T): C 174.146 174.146 174.099 0.047 RESID 28 (T): CA 65.904 65.904 63.817 2.087 RESID 28 (T): CB 68.895 68.895 68.755 0.140 RESID 28 (T): H 7.629 7.629 7.832 -0.203 RESID 29 (R): N 129.298 129.298 126.898 2.400 RESID 29 (R): HA 4.233 4.233 4.498 -0.265 RESID 29 (R): C 177.469 177.469 177.675 -0.206 RESID 29 (R): CA 56.070 56.070 54.962 1.108 RESID 29 (R): CB 32.377 32.377 32.124 0.253 RESID 29 (R): H 8.621 8.621 8.341 0.280 RESID 30 (W): N 123.961 123.961 123.547 0.414 RESID 30 (W): HA 3.985 3.985 4.123 -0.138 RESID 30 (W): C 178.407 178.407 176.710 1.697 RESID 30 (W): CA 60.243 60.243 59.033 1.210 RESID 30 (W): CB 32.213 32.213 28.461 3.752 RESID 30 (W): H 10.310 10.310 8.907 1.403 RESID 31 (D): N 111.781 111.781 119.475 -7.694 RESID 31 (D): HA 4.093 4.093 3.811 0.282 RESID 31 (D): C 176.435 176.435 177.028 -0.593 RESID 31 (D): CA 56.056 56.056 56.028 0.028 RESID 31 (D): CB 40.739 40.739 39.630 1.109 RESID 31 (D): H 8.042 8.042 7.293 0.749 RESID 32 (Q): N 117.006 117.006 116.506 0.500 RESID 32 (Q): HA 3.949 3.949 4.081 -0.132 RESID 32 (Q): C 175.655 175.655 176.773 -1.118 RESID 32 (Q): CA 56.282 56.282 56.041 0.241 RESID 32 (Q): CB 30.867 30.867 28.791 2.075 RESID 32 (Q): H 7.787 7.787 7.568 0.219 RESID 33 (I): N 125.130 125.130 121.720 3.410 RESID 33 (I): HA 3.306 3.306 3.777 -0.471 RESID 33 (I): CA 59.158 59.158 58.610 0.548 RESID 33 (I): CB 38.472 38.472 36.527 1.945 RESID 33 (I): H 6.746 6.746 7.154 -0.408 RESID 34 (P): HA 4.067 4.067 4.550 -0.483 RESID 34 (P): C 176.375 176.375 177.192 -0.817 RESID 34 (P): CA 64.319 64.319 62.817 1.502 RESID 34 (P): CB 33.598 33.598 32.169 1.429 RESID 35 (D): N 119.176 119.176 124.689 -5.513 RESID 35 (D): HA 4.070 4.070 4.472 -0.402 RESID 35 (D): C 175.841 175.841 176.814 -0.973 RESID 35 (D): CA 57.984 57.984 56.193 1.791 RESID 35 (D): CB 41.663 41.663 40.539 1.124 RESID 35 (D): H 8.323 8.323 8.865 -0.542 RESID 36 (D): N 113.960 113.960 117.824 -3.864 RESID 36 (D): HA 4.484 4.484 4.586 -0.102 RESID 36 (D): C 175.704 175.704 176.465 -0.761 RESID 36 (D): CA 53.225 53.225 54.781 -1.556 RESID 36 (D): CB 40.353 40.353 40.758 -0.405 RESID 36 (D): H 8.035 8.035 8.255 -0.220 RESID 37 (W): N 123.373 123.373 121.863 1.510 RESID 37 (W): HA 4.175 4.175 4.410 -0.235 RESID 37 (W): C 174.365 174.365 176.578 -2.213 RESID 37 (W): CA 60.445 60.445 57.417 3.027 RESID 37 (W): CB 30.338 30.338 30.042 0.296 RESID 37 (W): H 7.524 7.524 7.707 -0.183 RESID 38 (C): N 122.179 122.179 124.961 -2.782 RESID 38 (C): HA 4.553 4.553 4.599 -0.046 RESID 38 (C): C 170.825 170.825 174.530 -3.705 RESID 38 (C): CA 56.470 56.470 58.515 -2.045 RESID 38 (C): CB 31.776 31.776 27.947 3.829 RESID 38 (C): H 6.987 6.987 8.299 -1.312 RESID 39 (C): N 122.613 122.613 124.536 -1.923 RESID 39 (C): HA 3.585 3.585 4.987 -1.402 RESID 39 (C): CA 58.215 58.215 55.702 2.513 RESID 39 (C): CB 32.590 32.590 30.520 2.071 RESID 39 (C): H 8.053 8.053 8.705 -0.652 RESID 40 (P): HA 3.989 3.989 4.332 -0.343 RESID 40 (P): C 176.898 176.898 176.939 -0.041 RESID 40 (P): CA 64.560 64.560 65.384 -0.824 RESID 40 (P): CB 33.524 33.524 32.198 1.326 RESID 41 (D): N 122.580 122.580 118.033 4.547 RESID 41 (D): HA 4.673 4.673 4.648 0.025 RESID 41 (D): C 177.521 177.521 178.470 -0.949 RESID 41 (D): CA 56.575 56.575 57.033 -0.458 RESID 41 (D): CB 42.949 42.949 41.285 1.664 RESID 41 (D): H 8.514 8.514 8.298 0.216 RESID 42 (C): N 120.989 120.989 118.023 2.966 RESID 42 (C): HA 4.575 4.575 4.217 0.358 RESID 42 (C): C 176.608 176.608 175.747 0.861 RESID 42 (C): CA 60.702 60.702 61.644 -0.942 RESID 42 (C): CB 32.325 32.325 27.030 5.295 RESID 42 (C): H 8.489 8.489 8.085 0.404 RESID 43 (S): N 114.015 114.015 115.341 -1.326 RESID 43 (S): HA 4.552 4.552 4.283 0.269 RESID 43 (S): C 174.781 174.781 175.517 -0.736 RESID 43 (S): CA 60.651 60.651 61.134 -0.483 RESID 43 (S): CB 63.609 63.609 63.219 0.390 RESID 43 (S): H 7.259 7.259 7.791 -0.532 RESID 44 (V): N 113.888 113.888 117.854 -3.966 RESID 44 (V): HA 4.391 4.391 4.217 0.174 RESID 44 (V): C 176.216 176.216 175.233 0.983 RESID 44 (V): CA 63.184 63.184 62.544 0.640 RESID 44 (V): CB 33.595 33.595 32.917 0.678 RESID 44 (V): H 8.640 8.640 7.548 1.092 RESID 45 (R): N 119.350 119.350 121.650 -2.300 RESID 45 (R): HA 4.726 4.726 4.371 0.355 RESID 45 (R): C 174.378 174.378 175.533 -1.155 RESID 45 (R): CA 54.492 54.492 54.257 0.235 RESID 45 (R): CB 34.247 34.247 30.652 3.595 RESID 45 (R): H 6.674 6.674 7.269 -0.595 RESID 46 (E): N 122.707 122.707 126.233 -3.526 RESID 46 (E): HA 4.795 4.795 4.158 0.637 RESID 46 (E): C 176.797 176.797 177.890 -1.093 RESID 46 (E): CA 55.819 55.819 57.414 -1.595 RESID 46 (E): CB 33.988 33.988 30.166 3.822 RESID 46 (E): H 9.287 9.287 8.836 0.451 RESID 47 (K): N 121.213 121.213 125.025 -3.812 RESID 47 (K): HA 3.633 3.633 4.186 -0.553 RESID 47 (K): C 179.071 179.071 178.846 0.225 RESID 47 (K): CA 61.748 61.748 59.524 2.224 RESID 47 (K): CB 35.084 35.084 32.364 2.720 RESID 47 (K): H 8.229 8.229 8.841 -0.612 RESID 48 (V): N 112.335 112.335 117.305 -4.970 RESID 48 (V): HA 4.088 4.088 3.848 0.240 RESID 48 (V): C 175.267 175.267 176.258 -0.991 RESID 48 (V): CA 65.023 65.023 64.591 0.432 RESID 48 (V): CB 32.425 32.425 31.883 0.542 RESID 48 (V): H 7.813 7.813 8.196 -0.383 RESID 49 (D): N 118.790 118.790 118.900 -0.110 RESID 49 (D): HA 4.879 4.879 4.393 0.486 RESID 49 (D): C 177.232 177.232 176.675 0.557 RESID 49 (D): CA 55.900 55.900 55.816 0.084 RESID 49 (D): CB 44.292 44.292 41.121 3.171 RESID 49 (D): H 8.360 8.360 7.839 0.521 RESID 50 (F): N 121.477 121.477 119.661 1.816 RESID 50 (F): HA 4.528 4.528 4.285 0.243 RESID 50 (F): C 176.351 176.351 175.255 1.096 RESID 50 (F): CA 60.576 60.576 59.892 0.684 RESID 50 (F): CB 41.373 41.373 39.186 2.187 RESID 50 (F): H 8.227 8.227 7.603 0.624 RESID 51 (E): N 120.869 120.869 124.830 -3.961 RESID 51 (E): HA 4.583 4.583 4.718 -0.135 RESID 51 (E): C 175.785 175.785 175.918 -0.133 RESID 51 (E): CA 55.664 55.664 54.467 1.197 RESID 51 (E): CB 33.082 33.082 32.378 0.704 RESID 51 (E): H 9.170 9.170 8.352 0.818 RESID 52 (R): N 126.629 126.629 123.972 2.657 RESID 52 (R): HA 3.657 3.657 4.125 -0.468 RESID 52 (R): C 176.531 176.531 175.421 1.110 RESID 52 (R): CA 57.361 57.361 55.633 1.728 RESID 52 (R): CB 31.394 31.394 30.358 1.036 RESID 52 (R): H 8.810 8.810 8.453 0.357 RESID 53 (M): N 127.146 127.146 124.030 3.116 RESID 53 (M): HA 4.358 4.358 4.448 -0.090 RESID 53 (M): C 176.545 176.545 176.022 0.523 RESID 53 (M): CA 56.209 56.209 54.642 1.567 RESID 53 (M): CB 33.611 33.611 33.265 0.346 RESID 53 (M): H 8.561 8.561 8.493 0.068 RESID 54 (G): N 109.727 109.727 113.664 -3.937 RESID 54 (G): C 174.379 174.379 174.186 0.193 RESID 54 (G): CA 46.320 46.320 44.766 1.554 RESID 54 (G): H 8.286 8.286 8.419 -0.133 RESID 55 (G): N 109.085 109.085 111.619 -2.534 RESID 55 (G): C 173.142 173.142 175.498 -2.356 RESID 55 (G): CA 46.222 46.222 46.302 -0.080 RESID 55 (G): H 8.242 8.242 8.922 -0.680 N HA C CA CB H RESID 3 (A): -2.047 0.910 -0.321 -0.937 2.120 -0.009 RESID 4 (Y): -4.776 -0.004 -0.450 0.003 3.352 0.441 RESID 5 (R): -2.009 0.640 -0.039 -1.091 3.998 1.207 RESID 6 (C): 6.338 -1.463 ----- 0.599 2.505 0.093 RESID 7 (P): ----- -0.074 0.120 0.516 1.151 ----- RESID 8 (V): 13.402 0.042 1.342 2.995 3.638 1.436 RESID 9 (C): 4.583 0.287 2.433 -0.078 2.887 1.221 RESID 10 (D): 1.164 -0.525 0.106 4.912 -1.184 0.168 RESID 11 (Y): 8.897 -0.078 -1.235 2.846 1.352 0.585 RESID 12 (T): 7.822 0.593 -0.701 0.321 2.348 -0.050 RESID 13 (Y): 2.509 -0.202 -1.817 1.305 0.948 1.038 RESID 14 (D): 6.559 0.105 -1.751 -0.950 2.174 0.569 RESID 15 (E): -1.918 -0.439 -0.325 1.380 4.192 -0.262 RESID 16 (G): -3.178 ----- 0.531 2.373 ----- 0.144 RESID 17 (K): -3.177 -0.072 1.362 1.825 1.474 -0.377 RESID 18 (G): -3.495 ----- -0.204 0.050 ----- 0.356 RESID 19 (D): -6.434 -0.019 ----- 2.647 1.605 1.509 RESID 20 (P): ----- -0.307 1.312 1.489 1.150 ----- RESID 21 (R): 0.832 -0.191 1.012 1.881 0.963 -0.128 RESID 22 (E): -2.585 -0.221 -0.773 0.471 3.854 -0.144 RESID 23 (G): -2.413 ----- 0.023 0.825 ----- -0.097 RESID 24 (F): 1.447 0.510 ----- -2.043 0.308 -0.057 RESID 25 (P): ----- -0.147 -0.155 0.959 1.397 ----- RESID 26 (A): 4.432 -0.609 -1.451 1.698 -0.167 0.588 RESID 27 (G): 0.434 ----- -0.244 1.029 ----- -0.852 RESID 28 (T): -2.838 -0.152 0.047 2.087 0.140 -0.203 RESID 29 (R): 2.400 -0.265 -0.206 1.108 0.253 0.280 RESID 30 (W): 0.414 -0.138 1.697 1.210 3.752 1.403 RESID 31 (D): -7.694 0.282 -0.593 0.028 1.109 0.749 RESID 32 (Q): 0.500 -0.132 -1.118 0.241 2.075 0.219 RESID 33 (I): 3.410 -0.471 ----- 0.548 1.945 -0.408 RESID 34 (P): ----- -0.483 -0.817 1.502 1.429 ----- RESID 35 (D): -5.513 -0.402 -0.973 1.791 1.124 -0.542 RESID 36 (D): -3.864 -0.102 -0.761 -1.556 -0.405 -0.220 RESID 37 (W): 1.510 -0.235 -2.213 3.027 0.296 -0.183 RESID 38 (C): -2.782 -0.046 -3.705 -2.045 3.829 -1.312 RESID 39 (C): -1.923 -1.402 ----- 2.513 2.071 -0.652 RESID 40 (P): ----- -0.343 -0.041 -0.824 1.326 ----- RESID 41 (D): 4.547 0.025 -0.949 -0.458 1.664 0.216 RESID 42 (C): 2.966 0.358 0.861 -0.942 5.295 0.404 RESID 43 (S): -1.326 0.269 -0.736 -0.483 0.390 -0.532 RESID 44 (V): -3.966 0.174 0.983 0.640 0.678 1.092 RESID 45 (R): -2.300 0.355 -1.155 0.235 3.595 -0.595 RESID 46 (E): -3.526 0.637 -1.093 -1.595 3.822 0.451 RESID 47 (K): -3.812 -0.553 0.225 2.224 2.720 -0.612 RESID 48 (V): -4.970 0.240 -0.991 0.432 0.542 -0.383 RESID 49 (D): -0.110 0.486 0.557 0.084 3.171 0.521 RESID 50 (F): 1.816 0.243 1.096 0.684 2.187 0.624 RESID 51 (E): -3.961 -0.135 -0.133 1.197 0.704 0.818 RESID 52 (R): 2.657 -0.468 1.110 1.728 1.036 0.357 RESID 53 (M): 3.116 -0.090 0.523 1.567 0.346 0.068 RESID 54 (G): -3.937 ----- 0.193 1.554 ----- -0.133 RESID 55 (G): -2.534 ----- -2.356 -0.080 ----- -0.680 DATA CS_STAT_INFO N RMS: 4.252 ppm Count: 49 Average Difference: 0.065 +/- 4.295 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 56 Average Difference: 0.045 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 49 Average Difference: 0.278 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.583 ppm Count: 54 Average Difference: -0.759 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 2.277 ppm Count: 48 Average Difference: -1.798 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 49 Average Difference: -0.178 +/- 0.640 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 119.701 119.701 117.571 2.130 RESID 2 (T): HA 4.410 4.410 4.429 -0.019 RESID 2 (T): C 171.369 171.369 173.183 -1.814 RESID 2 (T): CA 61.966 61.966 61.709 0.257 RESID 2 (T): CB 71.197 71.197 69.600 1.597 RESID 2 (T): H 9.154 9.154 8.382 0.772 RESID 3 (A): N 125.223 125.223 126.801 -1.578 RESID 3 (A): HA 5.485 5.485 4.567 0.918 RESID 3 (A): C 174.550 174.550 174.636 -0.086 RESID 3 (A): CA 51.136 51.136 52.158 -1.022 RESID 3 (A): CB 23.236 23.236 21.294 1.942 RESID 3 (A): H 8.067 8.067 8.188 -0.121 RESID 4 (Y): N 119.327 119.327 123.886 -4.559 RESID 4 (Y): HA 4.834 4.834 5.339 -0.505 RESID 4 (Y): C 174.331 174.331 175.006 -0.675 RESID 4 (Y): CA 57.792 57.792 57.334 0.458 RESID 4 (Y): CB 44.073 44.073 39.659 4.414 RESID 4 (Y): H 9.008 9.008 8.645 0.363 RESID 5 (R): N 122.617 122.617 124.279 -1.662 RESID 5 (R): HA 5.482 5.482 4.700 0.782 RESID 5 (R): C 174.456 174.456 174.677 -0.221 RESID 5 (R): CA 54.571 54.571 54.781 -0.210 RESID 5 (R): CB 36.478 36.478 31.358 5.120 RESID 5 (R): H 9.374 9.374 8.143 1.231 RESID 6 (C): N 131.493 131.493 124.998 6.495 RESID 6 (C): HA 3.306 3.306 4.810 -1.504 RESID 6 (C): CA 57.218 57.218 56.888 0.330 RESID 6 (C): CB 32.612 32.612 30.645 1.967 RESID 6 (C): H 9.180 9.180 8.981 0.199 RESID 7 (P): HA 4.383 4.383 4.502 -0.119 RESID 7 (P): C 177.281 177.281 177.107 0.174 RESID 7 (P): CA 64.699 64.699 64.142 0.557 RESID 7 (P): CB 33.138 33.138 31.840 1.298 RESID 8 (V): N 125.048 125.048 110.747 14.301 RESID 8 (V): HA 3.865 3.865 3.845 0.020 RESID 8 (V): C 177.405 177.405 175.997 1.408 RESID 8 (V): CA 66.224 66.224 64.045 2.179 RESID 8 (V): CB 33.281 33.281 31.102 2.179 RESID 8 (V): H 9.396 9.396 7.456 1.940 RESID 9 (C): N 121.339 121.339 113.544 7.795 RESID 9 (C): HA 4.843 4.843 4.750 0.093 RESID 9 (C): C 176.232 176.232 174.294 1.938 RESID 9 (C): CA 59.872 59.872 57.421 2.451 RESID 9 (C): CB 33.899 33.899 30.296 3.603 RESID 9 (C): H 8.536 8.536 7.260 1.276 RESID 10 (D): N 118.066 118.066 118.816 -0.750 RESID 10 (D): HA 4.231 4.231 4.888 -0.657 RESID 10 (D): C 175.398 175.398 175.068 0.330 RESID 10 (D): CA 58.005 58.005 53.212 4.793 RESID 10 (D): CB 41.320 41.320 43.645 -2.325 RESID 10 (D): H 7.829 7.829 7.623 0.206 RESID 11 (Y): N 127.926 127.926 120.165 7.761 RESID 11 (Y): HA 4.163 4.163 4.471 -0.307 RESID 11 (Y): C 174.865 174.865 176.262 -1.397 RESID 11 (Y): CA 62.639 62.639 60.369 2.270 RESID 11 (Y): CB 40.242 40.242 39.310 0.932 RESID 11 (Y): H 9.158 9.158 8.722 0.436 RESID 12 (T): N 122.867 122.867 115.719 7.148 RESID 12 (T): HA 5.097 5.097 4.552 0.545 RESID 12 (T): C 172.419 172.419 173.576 -1.157 RESID 12 (T): CA 61.689 61.689 61.138 0.551 RESID 12 (T): CB 72.538 72.538 70.206 2.332 RESID 12 (T): H 7.803 7.803 8.324 -0.521 RESID 13 (Y): N 128.551 128.551 125.424 3.127 RESID 13 (Y): HA 4.498 4.498 4.919 -0.421 RESID 13 (Y): C 172.434 172.434 173.757 -1.323 RESID 13 (Y): CA 58.937 58.937 55.848 3.089 RESID 13 (Y): CB 41.423 41.423 39.224 2.199 RESID 13 (Y): H 9.633 9.633 7.981 1.652 RESID 14 (D): N 130.010 130.010 124.012 5.998 RESID 14 (D): HA 4.772 4.772 4.614 0.158 RESID 14 (D): C 175.913 175.913 177.175 -1.262 RESID 14 (D): CA 52.819 52.819 53.947 -1.128 RESID 14 (D): CB 44.883 44.883 42.565 2.318 RESID 14 (D): H 8.871 8.871 8.276 0.595 RESID 15 (E): N 124.543 124.543 126.460 -1.917 RESID 15 (E): HA 3.871 3.871 4.206 -0.335 RESID 15 (E): C 177.377 177.377 178.364 -0.987 RESID 15 (E): CA 59.851 59.851 59.420 0.431 RESID 15 (E): CB 33.567 33.567 29.916 3.651 RESID 15 (E): H 8.513 8.513 8.906 -0.393 RESID 16 (G): N 101.955 101.955 104.203 -2.248 RESID 16 (G): C 175.805 175.805 175.234 0.571 RESID 16 (G): CA 47.481 47.481 45.818 1.663 RESID 16 (G): H 8.415 8.415 8.044 0.371 RESID 17 (K): N 118.967 118.967 121.284 -2.317 RESID 17 (K): HA 4.243 4.243 4.463 -0.220 RESID 17 (K): C 178.731 178.731 176.779 1.952 RESID 17 (K): CA 57.830 57.830 55.204 2.626 RESID 17 (K): CB 35.378 35.378 34.245 1.133 RESID 17 (K): H 7.518 7.518 7.722 -0.204 RESID 18 (G): N 105.920 105.920 108.725 -2.805 RESID 18 (G): C 174.014 174.014 173.346 0.668 RESID 18 (G): CA 45.196 45.196 45.245 -0.049 RESID 18 (G): H 8.340 8.340 8.339 0.001 RESID 19 (D): N 115.186 115.186 119.713 -4.527 RESID 19 (D): HA 4.999 4.999 4.962 0.037 RESID 19 (D): CA 53.849 53.849 53.103 0.746 RESID 19 (D): CB 42.778 42.778 41.770 1.008 RESID 19 (D): H 9.398 9.398 7.932 1.466 RESID 20 (P): HA 4.085 4.085 4.524 -0.439 RESID 20 (P): C 179.781 179.781 178.275 1.506 RESID 20 (P): CA 65.698 65.698 64.107 1.591 RESID 20 (P): CB 33.153 33.153 32.008 1.145 RESID 21 (R): N 119.558 119.558 119.629 -0.071 RESID 21 (R): HA 4.035 4.035 4.072 -0.037 RESID 21 (R): C 178.035 178.035 177.329 0.706 RESID 21 (R): CA 60.027 60.027 58.398 1.629 RESID 21 (R): CB 30.792 30.792 29.772 1.020 RESID 21 (R): H 8.130 8.130 8.178 -0.048 RESID 22 (E): N 115.743 115.743 117.603 -1.860 RESID 22 (E): HA 4.088 4.088 4.395 -0.307 RESID 22 (E): C 175.223 175.223 176.152 -0.929 RESID 22 (E): CA 55.606 55.606 55.247 0.359 RESID 22 (E): CB 32.615 32.615 29.052 3.563 RESID 22 (E): H 7.351 7.351 7.411 -0.060 RESID 23 (G): N 104.201 104.201 107.657 -3.456 RESID 23 (G): C 173.653 173.653 173.350 0.303 RESID 23 (G): CA 46.150 46.150 45.519 0.631 RESID 23 (G): H 7.418 7.418 7.879 -0.461 RESID 24 (F): N 119.913 119.913 118.854 1.059 RESID 24 (F): HA 5.348 5.348 4.847 0.501 RESID 24 (F): CA 52.426 52.426 54.126 -1.700 RESID 24 (F): CB 40.179 40.179 39.178 1.002 RESID 24 (F): H 7.332 7.332 7.172 0.160 RESID 25 (P): HA 4.380 4.380 4.498 -0.118 RESID 25 (P): C 176.423 176.423 176.411 0.012 RESID 25 (P): CA 63.164 63.164 62.478 0.686 RESID 25 (P): CB 33.773 33.773 32.343 1.430 RESID 26 (A): N 125.017 125.017 122.638 2.379 RESID 26 (A): HA 3.410 3.410 3.916 -0.505 RESID 26 (A): C 177.828 177.828 178.476 -0.648 RESID 26 (A): CA 55.354 55.354 53.260 2.094 RESID 26 (A): CB 18.850 18.850 18.866 -0.016 RESID 26 (A): H 8.807 8.807 8.322 0.485 RESID 27 (G): N 112.134 112.134 112.425 -0.291 RESID 27 (G): C 174.600 174.600 174.822 -0.222 RESID 27 (G): CA 46.388 46.388 44.823 1.565 RESID 27 (G): H 8.047 8.047 8.880 -0.833 RESID 28 (T): N 117.918 117.918 120.769 -2.851 RESID 28 (T): HA 3.864 3.864 4.083 -0.219 RESID 28 (T): C 174.146 174.146 173.626 0.520 RESID 28 (T): CA 65.904 65.904 64.112 1.792 RESID 28 (T): CB 68.895 68.895 69.416 -0.521 RESID 28 (T): H 7.629 7.629 7.813 -0.184 RESID 29 (R): N 129.298 129.298 125.821 3.477 RESID 29 (R): HA 4.233 4.233 4.334 -0.101 RESID 29 (R): C 177.469 177.469 177.615 -0.146 RESID 29 (R): CA 56.070 56.070 54.631 1.439 RESID 29 (R): CB 32.377 32.377 30.386 1.991 RESID 29 (R): H 8.621 8.621 8.553 0.068 RESID 30 (W): N 123.961 123.961 124.107 -0.146 RESID 30 (W): HA 3.985 3.985 4.211 -0.226 RESID 30 (W): C 178.407 178.407 176.596 1.811 RESID 30 (W): CA 60.243 60.243 58.820 1.423 RESID 30 (W): CB 32.213 32.213 28.320 3.893 RESID 30 (W): H 10.310 10.310 8.727 1.583 RESID 31 (D): N 111.781 111.781 118.848 -7.067 RESID 31 (D): HA 4.093 4.093 4.338 -0.245 RESID 31 (D): C 176.435 176.435 176.763 -0.328 RESID 31 (D): CA 56.056 56.056 55.766 0.290 RESID 31 (D): CB 40.739 40.739 39.920 0.819 RESID 31 (D): H 8.042 8.042 7.305 0.737 RESID 32 (Q): N 117.006 117.006 116.812 0.194 RESID 32 (Q): HA 3.949 3.949 4.024 -0.075 RESID 32 (Q): C 175.655 175.655 176.609 -0.954 RESID 32 (Q): CA 56.282 56.282 56.194 0.088 RESID 32 (Q): CB 30.867 30.867 29.031 1.836 RESID 32 (Q): H 7.787 7.787 7.502 0.285 RESID 33 (I): N 125.130 125.130 121.351 3.779 RESID 33 (I): HA 3.306 3.306 3.731 -0.425 RESID 33 (I): CA 59.158 59.158 58.285 0.873 RESID 33 (I): CB 38.472 38.472 36.736 1.736 RESID 33 (I): H 6.746 6.746 6.956 -0.210 RESID 34 (P): HA 4.067 4.067 4.562 -0.495 RESID 34 (P): C 176.375 176.375 177.307 -0.932 RESID 34 (P): CA 64.319 64.319 62.596 1.723 RESID 34 (P): CB 33.598 33.598 32.280 1.318 RESID 35 (D): N 119.176 119.176 122.604 -3.428 RESID 35 (D): HA 4.070 4.070 4.426 -0.356 RESID 35 (D): C 175.841 175.841 176.437 -0.596 RESID 35 (D): CA 57.984 57.984 55.964 2.020 RESID 35 (D): CB 41.663 41.663 40.154 1.509 RESID 35 (D): H 8.323 8.323 8.785 -0.462 RESID 36 (D): N 113.960 113.960 119.147 -5.187 RESID 36 (D): HA 4.484 4.484 4.764 -0.280 RESID 36 (D): C 175.704 175.704 175.509 0.195 RESID 36 (D): CA 53.225 53.225 53.772 -0.547 RESID 36 (D): CB 40.353 40.353 40.252 0.102 RESID 36 (D): H 8.035 8.035 8.221 -0.186 RESID 37 (W): N 123.373 123.373 120.978 2.395 RESID 37 (W): HA 4.175 4.175 4.791 -0.616 RESID 37 (W): C 174.365 174.365 175.565 -1.200 RESID 37 (W): CA 60.445 60.445 56.885 3.560 RESID 37 (W): CB 30.338 30.338 31.195 -0.858 RESID 37 (W): H 7.524 7.524 7.628 -0.104 RESID 38 (C): N 122.179 122.179 120.501 1.678 RESID 38 (C): HA 4.553 4.553 4.794 -0.241 RESID 38 (C): C 170.825 170.825 174.030 -3.205 RESID 38 (C): CA 56.470 56.470 57.587 -1.117 RESID 38 (C): CB 31.776 31.776 28.634 3.142 RESID 38 (C): H 6.987 6.987 7.670 -0.683 RESID 39 (C): N 122.613 122.613 124.932 -2.319 RESID 39 (C): HA 3.585 3.585 4.922 -1.337 RESID 39 (C): CA 58.215 58.215 56.213 2.002 RESID 39 (C): CB 32.590 32.590 30.731 1.859 RESID 39 (C): H 8.053 8.053 8.815 -0.762 RESID 40 (P): HA 3.989 3.989 4.335 -0.346 RESID 40 (P): C 176.898 176.898 176.955 -0.057 RESID 40 (P): CA 64.560 64.560 65.187 -0.627 RESID 40 (P): CB 33.524 33.524 32.298 1.226 RESID 41 (D): N 122.580 122.580 118.639 3.941 RESID 41 (D): HA 4.673 4.673 4.667 0.006 RESID 41 (D): C 177.521 177.521 178.474 -0.953 RESID 41 (D): CA 56.575 56.575 56.248 0.327 RESID 41 (D): CB 42.949 42.949 41.295 1.654 RESID 41 (D): H 8.514 8.514 8.295 0.219 RESID 42 (C): N 120.989 120.989 117.692 3.297 RESID 42 (C): HA 4.575 4.575 4.187 0.388 RESID 42 (C): C 176.608 176.608 175.570 1.038 RESID 42 (C): CA 60.702 60.702 61.588 -0.886 RESID 42 (C): CB 32.325 32.325 27.876 4.449 RESID 42 (C): H 8.489 8.489 8.043 0.446 RESID 43 (S): N 114.015 114.015 113.700 0.315 RESID 43 (S): HA 4.552 4.552 4.274 0.278 RESID 43 (S): C 174.781 174.781 175.739 -0.958 RESID 43 (S): CA 60.651 60.651 61.115 -0.464 RESID 43 (S): CB 63.609 63.609 63.182 0.427 RESID 43 (S): H 7.259 7.259 7.771 -0.512 RESID 44 (V): N 113.888 113.888 118.419 -4.531 RESID 44 (V): HA 4.391 4.391 4.235 0.156 RESID 44 (V): C 176.216 176.216 175.045 1.171 RESID 44 (V): CA 63.184 63.184 61.791 1.393 RESID 44 (V): CB 33.595 33.595 33.386 0.209 RESID 44 (V): H 8.640 8.640 7.507 1.133 RESID 45 (R): N 119.350 119.350 121.432 -2.082 RESID 45 (R): HA 4.726 4.726 4.431 0.295 RESID 45 (R): C 174.378 174.378 175.307 -0.929 RESID 45 (R): CA 54.492 54.492 54.407 0.085 RESID 45 (R): CB 34.247 34.247 30.831 3.416 RESID 45 (R): H 6.674 6.674 7.289 -0.615 RESID 46 (E): N 122.707 122.707 125.272 -2.565 RESID 46 (E): HA 4.795 4.795 4.122 0.673 RESID 46 (E): C 176.797 176.797 178.073 -1.276 RESID 46 (E): CA 55.819 55.819 57.483 -1.664 RESID 46 (E): CB 33.988 33.988 30.510 3.478 RESID 46 (E): H 9.287 9.287 8.866 0.421 RESID 47 (K): N 121.213 121.213 125.399 -4.186 RESID 47 (K): HA 3.633 3.633 4.165 -0.532 RESID 47 (K): C 179.071 179.071 178.420 0.651 RESID 47 (K): CA 61.748 61.748 59.074 2.674 RESID 47 (K): CB 35.084 35.084 32.485 2.599 RESID 47 (K): H 8.229 8.229 8.782 -0.553 RESID 48 (V): N 112.335 112.335 118.692 -6.357 RESID 48 (V): HA 4.088 4.088 3.945 0.143 RESID 48 (V): C 175.267 175.267 176.274 -1.007 RESID 48 (V): CA 65.023 65.023 63.841 1.182 RESID 48 (V): CB 32.425 32.425 31.152 1.273 RESID 48 (V): H 7.813 7.813 7.927 -0.114 RESID 49 (D): N 118.790 118.790 119.151 -0.361 RESID 49 (D): HA 4.879 4.879 4.381 0.498 RESID 49 (D): C 177.232 177.232 176.496 0.736 RESID 49 (D): CA 55.900 55.900 55.833 0.067 RESID 49 (D): CB 44.292 44.292 41.124 3.168 RESID 49 (D): H 8.360 8.360 7.767 0.593 RESID 50 (F): N 121.477 121.477 119.643 1.834 RESID 50 (F): HA 4.528 4.528 4.269 0.259 RESID 50 (F): C 176.351 176.351 175.781 0.570 RESID 50 (F): CA 60.576 60.576 59.927 0.649 RESID 50 (F): CB 41.373 41.373 38.726 2.647 RESID 50 (F): H 8.227 8.227 7.484 0.743 RESID 51 (E): N 120.869 120.869 125.035 -4.166 RESID 51 (E): HA 4.583 4.583 4.720 -0.137 RESID 51 (E): C 175.785 175.785 175.688 0.097 RESID 51 (E): CA 55.664 55.664 55.151 0.513 RESID 51 (E): CB 33.082 33.082 32.259 0.823 RESID 51 (E): H 9.170 9.170 8.350 0.820 RESID 52 (R): N 126.629 126.629 123.638 2.991 RESID 52 (R): HA 3.657 3.657 4.315 -0.658 RESID 52 (R): C 176.531 176.531 175.171 1.360 RESID 52 (R): CA 57.361 57.361 55.094 2.267 RESID 52 (R): CB 31.394 31.394 31.131 0.263 RESID 52 (R): H 8.810 8.810 8.488 0.322 RESID 53 (M): N 127.146 127.146 121.291 5.855 RESID 53 (M): HA 4.358 4.358 4.714 -0.356 RESID 53 (M): C 176.545 176.545 175.874 0.671 RESID 53 (M): CA 56.209 56.209 53.669 2.540 RESID 53 (M): CB 33.611 33.611 35.808 -2.197 RESID 53 (M): H 8.561 8.561 8.415 0.146 RESID 54 (G): N 109.727 109.727 107.307 2.420 RESID 54 (G): C 174.379 174.379 173.681 0.698 RESID 54 (G): CA 46.320 46.320 45.271 1.049 RESID 54 (G): H 8.286 8.286 8.573 -0.287 RESID 55 (G): N 109.085 109.085 108.686 0.399 RESID 55 (G): C 173.142 173.142 173.818 -0.676 RESID 55 (G): CA 46.222 46.222 44.686 1.536 RESID 55 (G): H 8.242 8.242 8.611 -0.369 N HA C CA CB H RESID 3 (A): -1.578 0.918 -0.086 -1.022 1.942 -0.121 RESID 4 (Y): -4.559 -0.505 -0.675 0.458 4.414 0.363 RESID 5 (R): -1.662 0.782 -0.221 -0.210 5.120 1.231 RESID 6 (C): 6.495 -1.504 ----- 0.330 1.967 0.199 RESID 7 (P): ----- -0.119 0.174 0.557 1.298 ----- RESID 8 (V): 14.301 0.020 1.408 2.179 2.179 1.940 RESID 9 (C): 7.795 0.093 1.938 2.451 3.603 1.276 RESID 10 (D): -0.750 -0.657 0.330 4.793 -2.325 0.206 RESID 11 (Y): 7.761 -0.307 -1.397 2.270 0.932 0.436 RESID 12 (T): 7.148 0.545 -1.157 0.551 2.332 -0.521 RESID 13 (Y): 3.127 -0.421 -1.323 3.089 2.199 1.652 RESID 14 (D): 5.998 0.158 -1.262 -1.128 2.318 0.595 RESID 15 (E): -1.917 -0.335 -0.987 0.431 3.651 -0.393 RESID 16 (G): -2.248 ----- 0.571 1.663 ----- 0.371 RESID 17 (K): -2.317 -0.220 1.952 2.626 1.133 -0.204 RESID 18 (G): -2.805 ----- 0.668 -0.049 ----- 0.001 RESID 19 (D): -4.527 0.037 ----- 0.746 1.008 1.466 RESID 20 (P): ----- -0.439 1.506 1.591 1.145 ----- RESID 21 (R): -0.071 -0.037 0.706 1.629 1.020 -0.048 RESID 22 (E): -1.860 -0.307 -0.929 0.359 3.563 -0.060 RESID 23 (G): -3.456 ----- 0.303 0.631 ----- -0.461 RESID 24 (F): 1.059 0.501 ----- -1.700 1.002 0.160 RESID 25 (P): ----- -0.118 0.012 0.686 1.430 ----- RESID 26 (A): 2.379 -0.505 -0.648 2.094 -0.016 0.485 RESID 27 (G): -0.291 ----- -0.222 1.565 ----- -0.833 RESID 28 (T): -2.851 -0.219 0.520 1.792 -0.521 -0.184 RESID 29 (R): 3.477 -0.101 -0.146 1.439 1.991 0.068 RESID 30 (W): -0.146 -0.226 1.811 1.423 3.893 1.583 RESID 31 (D): -7.067 -0.245 -0.328 0.290 0.819 0.737 RESID 32 (Q): 0.194 -0.075 -0.954 0.088 1.836 0.285 RESID 33 (I): 3.779 -0.425 ----- 0.873 1.736 -0.210 RESID 34 (P): ----- -0.495 -0.932 1.723 1.318 ----- RESID 35 (D): -3.428 -0.356 -0.596 2.020 1.509 -0.462 RESID 36 (D): -5.187 -0.280 0.195 -0.547 0.102 -0.186 RESID 37 (W): 2.395 -0.616 -1.200 3.560 -0.858 -0.104 RESID 38 (C): 1.678 -0.241 -3.205 -1.117 3.142 -0.683 RESID 39 (C): -2.319 -1.337 ----- 2.002 1.859 -0.762 RESID 40 (P): ----- -0.346 -0.057 -0.627 1.226 ----- RESID 41 (D): 3.941 0.006 -0.953 0.327 1.654 0.219 RESID 42 (C): 3.297 0.388 1.038 -0.886 4.449 0.446 RESID 43 (S): 0.315 0.278 -0.958 -0.464 0.427 -0.512 RESID 44 (V): -4.531 0.156 1.171 1.393 0.209 1.133 RESID 45 (R): -2.082 0.295 -0.929 0.085 3.416 -0.615 RESID 46 (E): -2.565 0.673 -1.276 -1.664 3.478 0.421 RESID 47 (K): -4.186 -0.532 0.651 2.674 2.599 -0.553 RESID 48 (V): -6.357 0.143 -1.007 1.182 1.273 -0.114 RESID 49 (D): -0.361 0.498 0.736 0.067 3.168 0.593 RESID 50 (F): 1.834 0.259 0.570 0.649 2.647 0.743 RESID 51 (E): -4.166 -0.137 0.097 0.513 0.823 0.820 RESID 52 (R): 2.991 -0.658 1.360 2.267 0.263 0.322 RESID 53 (M): 5.855 -0.356 0.671 2.540 -2.197 0.146 RESID 54 (G): 2.420 ----- 0.698 1.049 ----- -0.287 RESID 55 (G): 0.399 ----- -0.676 1.536 ----- -0.369 DATA CS_STAT_INFO N RMS: 4.246 ppm Count: 49 Average Difference: -0.357 +/- 4.275 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 56 Average Difference: 0.104 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 49 Average Difference: 0.099 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.622 ppm Count: 54 Average Difference: -0.945 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 2.303 ppm Count: 48 Average Difference: -1.704 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 49 Average Difference: -0.224 +/- 0.670 ppm