For BMRB entry 17950: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 109.691 0.851 RESID 2 (G): C 173.237 173.237 173.627 -0.390 RESID 2 (G): CA 44.918 44.918 45.550 -0.632 RESID 2 (G): H 8.335 8.335 8.439 -0.104 RESID 3 (A): N 124.917 124.917 123.626 1.291 RESID 3 (A): HA 4.513 4.513 4.680 -0.167 RESID 3 (A): CA 50.370 50.370 50.758 -0.388 RESID 3 (A): CB 18.052 18.052 19.921 -1.869 RESID 3 (A): H 8.069 8.069 8.071 -0.002 RESID 4 (P): HA 4.341 4.341 4.390 -0.049 RESID 4 (P): C 177.068 177.068 175.981 1.087 RESID 4 (P): CA 63.007 63.007 63.348 -0.341 RESID 4 (P): CB 32.015 32.015 32.148 -0.133 RESID 5 (K): N 121.494 121.494 119.714 1.780 RESID 5 (K): HA 4.180 4.180 4.432 -0.252 RESID 5 (K): C 176.697 176.697 176.603 0.094 RESID 5 (K): CA 56.140 56.140 55.594 0.546 RESID 5 (K): CB 32.871 32.871 32.522 0.349 RESID 5 (K): H 8.376 8.376 7.685 0.691 RESID 6 (Q): N 121.572 121.572 122.923 -1.351 RESID 6 (Q): HA 4.230 4.230 4.560 -0.330 RESID 6 (Q): C 176.847 176.847 175.231 1.616 RESID 6 (Q): CA 55.634 55.634 55.095 0.539 RESID 6 (Q): CB 29.290 29.290 29.835 -0.545 RESID 6 (Q): H 8.438 8.438 8.525 -0.087 RESID 7 (K): N 125.757 125.757 118.161 7.596 RESID 7 (K): HA 4.259 4.259 4.215 0.044 RESID 7 (K): C 176.770 176.770 175.851 0.919 RESID 7 (K): CA 56.899 56.899 57.037 -0.138 RESID 7 (K): CB 32.782 32.782 32.532 0.250 RESID 7 (K): H 8.500 8.500 8.469 0.031 RESID 8 (W): N 125.581 125.581 120.088 5.493 RESID 8 (W): HA 4.504 4.504 4.766 -0.262 RESID 8 (W): C 177.459 177.459 174.975 2.484 RESID 8 (W): CA 57.777 57.777 56.062 1.715 RESID 8 (W): CB 28.836 28.836 31.273 -2.438 RESID 8 (W): H 8.959 8.959 7.369 1.590 RESID 9 (T): N 115.986 115.986 109.562 6.424 RESID 9 (T): HA 4.759 4.759 4.875 -0.116 RESID 9 (T): CA 59.565 59.565 58.938 0.627 RESID 9 (T): CB 68.786 68.786 70.357 -1.571 RESID 9 (T): H 9.105 9.105 8.300 0.805 RESID 10 (P): HA 4.369 4.369 4.331 0.038 RESID 10 (P): C 180.115 180.115 178.694 1.421 RESID 10 (P): CA 65.387 65.387 65.045 0.342 RESID 10 (P): CB 31.739 31.739 32.069 -0.330 RESID 11 (E): N 118.329 118.329 118.992 -0.663 RESID 11 (E): HA 4.065 4.065 4.029 0.036 RESID 11 (E): C 180.122 180.122 178.860 1.262 RESID 11 (E): CA 60.640 60.640 60.545 0.095 RESID 11 (E): CB 28.680 28.680 29.457 -0.777 RESID 11 (E): H 9.009 9.009 9.075 -0.066 RESID 12 (E): N 121.178 121.178 117.991 3.187 RESID 12 (E): HA 3.857 3.857 3.992 -0.135 RESID 12 (E): C 179.021 179.021 178.965 0.056 RESID 12 (E): CA 59.900 59.900 59.055 0.845 RESID 12 (E): CB 32.276 32.276 29.247 3.029 RESID 12 (E): H 7.952 7.952 7.947 0.005 RESID 13 (E): N 118.771 118.771 120.348 -1.577 RESID 13 (E): HA 3.928 3.928 3.934 -0.006 RESID 13 (E): C 178.499 178.499 178.934 -0.435 RESID 13 (E): CA 61.052 61.052 59.282 1.770 RESID 13 (E): CB 29.552 29.552 29.466 0.086 RESID 13 (E): H 8.446 8.446 7.467 0.979 RESID 14 (A): N 120.274 120.274 120.921 -0.647 RESID 14 (A): HA 4.095 4.095 4.062 0.033 RESID 14 (A): C 180.719 180.719 179.476 1.243 RESID 14 (A): CA 55.053 55.053 54.859 0.194 RESID 14 (A): CB 18.019 18.019 18.153 -0.134 RESID 14 (A): H 8.434 8.434 8.489 -0.055 RESID 15 (A): N 122.356 122.356 121.710 0.646 RESID 15 (A): HA 4.381 4.381 3.599 0.782 RESID 15 (A): C 178.553 178.553 179.094 -0.541 RESID 15 (A): CA 54.786 54.786 54.595 0.191 RESID 15 (A): CB 18.779 18.779 18.058 0.721 RESID 15 (A): H 7.900 7.900 7.638 0.262 RESID 16 (L): N 118.626 118.626 119.547 -0.921 RESID 16 (L): HA 3.921 3.921 3.899 0.022 RESID 16 (L): C 177.536 177.536 178.593 -1.057 RESID 16 (L): CA 58.384 58.384 58.167 0.217 RESID 16 (L): CB 42.189 42.189 42.024 0.165 RESID 16 (L): H 8.182 8.182 7.668 0.514 RESID 17 (K): N 117.009 117.009 118.846 -1.837 RESID 17 (K): HA 3.906 3.906 3.903 0.003 RESID 17 (K): C 178.796 178.796 178.867 -0.071 RESID 17 (K): CA 60.496 60.496 59.648 0.848 RESID 17 (K): CB 32.720 32.720 31.873 0.847 RESID 17 (K): H 8.029 8.029 7.685 0.344 RESID 18 (A): N 121.422 121.422 120.846 0.576 RESID 18 (A): HA 4.021 4.021 4.066 -0.045 RESID 18 (A): C 180.627 180.627 179.735 0.892 RESID 18 (A): CA 54.752 54.752 55.037 -0.285 RESID 18 (A): CB 18.405 18.405 17.945 0.460 RESID 18 (A): H 8.174 8.174 8.027 0.147 RESID 19 (G): N 110.862 110.862 106.816 4.046 RESID 19 (G): C 174.803 174.803 176.120 -1.317 RESID 19 (G): CA 47.190 47.190 46.933 0.257 RESID 19 (G): H 8.503 8.503 7.459 1.044 RESID 20 (V): N 123.677 123.677 122.814 0.863 RESID 20 (V): HA 3.166 3.166 3.503 -0.337 RESID 20 (V): C 179.632 179.632 177.476 2.156 RESID 20 (V): CA 65.603 65.603 65.958 -0.355 RESID 20 (V): CB 30.946 30.946 31.971 -1.025 RESID 20 (V): H 8.106 8.106 7.635 0.471 RESID 21 (L): N 122.348 122.348 118.533 3.815 RESID 21 (L): HA 3.894 3.894 4.069 -0.175 RESID 21 (L): C 178.085 178.085 178.736 -0.651 RESID 21 (L): CA 58.028 58.028 57.412 0.616 RESID 21 (L): CB 41.401 41.401 42.022 -0.621 RESID 21 (L): H 7.817 7.817 7.582 0.235 RESID 22 (K): N 117.663 117.663 117.705 -0.042 RESID 22 (K): HA 3.837 3.837 4.054 -0.217 RESID 22 (K): C 177.740 177.740 177.792 -0.052 RESID 22 (K): CA 59.206 59.206 58.917 0.289 RESID 22 (K): CB 35.176 35.176 32.546 2.630 RESID 22 (K): H 7.520 7.520 8.013 -0.493 RESID 23 (H): N 113.904 113.904 113.837 0.067 RESID 23 (H): HA 4.625 4.625 4.643 -0.018 RESID 23 (H): C 176.122 176.122 174.779 1.343 RESID 23 (H): CA 57.211 57.211 55.983 1.228 RESID 23 (H): CB 33.414 33.414 33.324 0.090 RESID 23 (H): H 8.311 8.311 7.760 0.551 RESID 24 (G): N 110.098 110.098 108.072 2.026 RESID 24 (G): C 173.041 173.041 172.350 0.691 RESID 24 (G): CA 43.563 43.563 45.036 -1.473 RESID 24 (G): H 8.158 8.158 7.454 0.704 RESID 25 (T): N 108.590 108.590 115.580 -6.990 RESID 25 (T): HA 3.123 3.123 3.745 -0.622 RESID 25 (T): C 174.866 174.866 175.942 -1.076 RESID 25 (T): CA 61.992 61.992 63.532 -1.540 RESID 25 (T): CB 69.110 69.110 68.705 0.405 RESID 25 (T): H 7.826 7.826 8.118 -0.292 RESID 26 (G): N 106.794 106.794 116.099 -9.305 RESID 26 (G): C 173.988 173.988 174.206 -0.218 RESID 26 (G): CA 45.639 45.639 44.677 0.962 RESID 26 (G): H 5.553 5.553 8.299 -2.746 RESID 27 (K): N 122.617 122.617 121.623 0.994 RESID 27 (K): HA 4.499 4.499 4.166 0.333 RESID 27 (K): C 176.586 176.586 176.387 0.199 RESID 27 (K): CA 53.590 53.590 54.482 -0.892 RESID 27 (K): CB 30.298 30.298 30.364 -0.066 RESID 27 (K): H 7.025 7.025 7.552 -0.527 RESID 28 (W): N 119.816 119.816 120.861 -1.045 RESID 28 (W): HA 4.130 4.130 4.196 -0.066 RESID 28 (W): C 178.012 178.012 177.615 0.397 RESID 28 (W): CA 58.414 58.414 60.965 -2.551 RESID 28 (W): CB 30.008 30.008 28.088 1.920 RESID 28 (W): H 6.384 6.384 7.081 -0.697 RESID 29 (R): N 115.616 115.616 119.209 -3.593 RESID 29 (R): HA 3.963 3.963 4.102 -0.139 RESID 29 (R): C 178.821 178.821 178.343 0.478 RESID 29 (R): CA 59.381 59.381 59.410 -0.029 RESID 29 (R): CB 29.366 29.366 29.676 -0.310 RESID 29 (R): H 8.465 8.465 7.945 0.520 RESID 30 (T): N 118.439 118.439 117.412 1.027 RESID 30 (T): HA 3.594 3.594 4.102 -0.508 RESID 30 (T): C 176.351 176.351 176.365 -0.014 RESID 30 (T): CA 66.347 66.347 66.794 -0.448 RESID 30 (T): CB 68.157 68.157 68.572 -0.415 RESID 30 (T): H 7.451 7.451 7.277 0.174 RESID 31 (I): N 121.530 121.530 121.398 0.132 RESID 31 (I): HA 3.403 3.403 3.795 -0.392 RESID 31 (I): C 176.326 176.326 177.177 -0.851 RESID 31 (I): CA 66.885 66.885 65.461 1.424 RESID 31 (I): CB 38.320 38.320 37.882 0.438 RESID 31 (I): H 7.551 7.551 8.450 -0.899 RESID 32 (L): N 113.721 113.721 118.407 -4.686 RESID 32 (L): HA 3.871 3.871 4.285 -0.414 RESID 32 (L): C 177.633 177.633 178.064 -0.431 RESID 32 (L): CA 56.846 56.846 56.593 0.253 RESID 32 (L): CB 42.246 42.246 42.787 -0.541 RESID 32 (L): H 7.317 7.317 8.050 -0.733 RESID 33 (S): N 110.515 110.515 113.602 -3.087 RESID 33 (S): HA 4.442 4.442 4.282 0.160 RESID 33 (S): C 173.479 173.479 174.556 -1.077 RESID 33 (S): CA 58.210 58.210 59.865 -1.655 RESID 33 (S): CB 64.194 64.194 63.272 0.922 RESID 33 (S): H 7.389 7.389 7.595 -0.206 RESID 34 (D): N 125.920 125.920 122.365 3.555 RESID 34 (D): HA 4.617 4.617 4.633 -0.017 RESID 34 (D): C 178.020 178.020 177.253 0.767 RESID 34 (D): CA 53.652 53.652 54.198 -0.546 RESID 34 (D): CB 42.056 42.056 41.172 0.884 RESID 34 (D): H 7.426 7.426 7.958 -0.532 RESID 35 (T): N 122.180 122.180 122.725 -0.545 RESID 35 (T): HA 4.223 4.223 3.915 0.308 RESID 35 (T): C 175.997 175.997 176.057 -0.060 RESID 35 (T): CA 64.686 64.686 65.680 -0.994 RESID 35 (T): CB 68.728 68.728 68.775 -0.047 RESID 35 (T): H 8.689 8.689 8.634 0.055 RESID 36 (E): N 122.403 122.403 120.404 1.999 RESID 36 (E): HA 3.698 3.698 3.932 -0.234 RESID 36 (E): C 177.497 177.497 177.148 0.349 RESID 36 (E): CA 59.317 59.317 58.617 0.700 RESID 36 (E): CB 29.107 29.107 29.638 -0.531 RESID 36 (E): H 8.818 8.818 7.983 0.835 RESID 37 (F): N 114.348 114.348 114.841 -0.493 RESID 37 (F): HA 4.857 4.857 4.765 0.092 RESID 37 (F): C 177.191 177.191 175.008 2.183 RESID 37 (F): CA 56.463 56.463 56.321 0.143 RESID 37 (F): CB 41.086 41.086 39.571 1.515 RESID 37 (F): H 7.477 7.477 7.982 -0.505 RESID 38 (S): N 114.722 114.722 116.386 -1.664 RESID 38 (S): HA 3.822 3.822 4.585 -0.763 RESID 38 (S): C 176.516 176.516 175.627 0.889 RESID 38 (S): CA 61.996 61.996 59.432 2.563 RESID 38 (S): CB 62.761 62.761 64.055 -1.294 RESID 38 (S): H 8.546 8.546 7.742 0.804 RESID 39 (L): N 121.277 121.277 120.270 1.007 RESID 39 (L): HA 4.213 4.213 4.172 0.041 RESID 39 (L): C 179.777 179.777 179.061 0.716 RESID 39 (L): CA 57.171 57.171 57.539 -0.368 RESID 39 (L): CB 41.340 41.340 42.349 -1.008 RESID 39 (L): H 8.115 8.115 7.276 0.839 RESID 40 (I): N 120.137 120.137 116.703 3.434 RESID 40 (I): HA 3.701 3.701 4.029 -0.328 RESID 40 (I): C 178.413 178.413 176.516 1.897 RESID 40 (I): CA 63.624 63.624 63.215 0.409 RESID 40 (I): CB 38.778 38.778 38.195 0.583 RESID 40 (I): H 7.525 7.525 8.086 -0.561 RESID 41 (L): N 117.023 117.023 117.731 -0.708 RESID 41 (L): HA 4.406 4.406 4.660 -0.254 RESID 41 (L): C 176.196 176.196 176.199 -0.003 RESID 41 (L): CA 54.256 54.256 53.505 0.751 RESID 41 (L): CB 41.891 41.891 41.135 0.756 RESID 41 (L): H 7.608 7.608 7.666 -0.058 RESID 42 (K): N 116.369 116.369 118.451 -2.082 RESID 42 (K): HA 4.050 4.050 4.226 -0.176 RESID 42 (K): C 177.139 177.139 177.623 -0.484 RESID 42 (K): CA 59.111 59.111 57.782 1.329 RESID 42 (K): CB 32.553 32.553 32.321 0.232 RESID 42 (K): H 6.645 6.645 7.526 -0.881 RESID 43 (S): N 115.061 115.061 114.275 0.786 RESID 43 (S): HA 4.407 4.407 4.354 0.053 RESID 43 (S): C 173.754 173.754 174.603 -0.849 RESID 43 (S): CA 58.850 58.850 60.144 -1.294 RESID 43 (S): CB 63.117 63.117 63.419 -0.302 RESID 43 (S): H 8.443 8.443 8.431 0.012 RESID 44 (R): N 119.658 119.658 118.902 0.756 RESID 44 (R): HA 4.674 4.674 4.562 0.112 RESID 44 (R): C 174.410 174.410 174.568 -0.158 RESID 44 (R): CA 52.244 52.244 54.953 -2.709 RESID 44 (R): CB 31.309 31.309 31.578 -0.269 RESID 44 (R): H 8.036 8.036 7.961 0.075 RESID 45 (S): N 116.676 116.676 113.093 3.583 RESID 45 (S): HA 4.764 4.764 4.763 0.001 RESID 45 (S): C 175.294 175.294 175.823 -0.529 RESID 45 (S): CA 55.857 55.857 56.087 -0.230 RESID 45 (S): CB 66.828 66.828 65.051 1.777 RESID 45 (S): H 9.180 9.180 8.414 0.766 RESID 46 (N): N 118.004 118.004 119.996 -1.992 RESID 46 (N): HA 3.954 3.954 4.519 -0.565 RESID 46 (N): C 176.356 176.356 177.094 -0.738 RESID 46 (N): CA 57.734 57.734 55.980 1.754 RESID 46 (N): CB 36.901 36.901 37.944 -1.043 RESID 46 (N): H 9.005 9.005 8.836 0.169 RESID 47 (V): N 119.294 119.294 118.422 0.872 RESID 47 (V): HA 3.422 3.422 3.570 -0.148 RESID 47 (V): C 176.899 176.899 177.169 -0.270 RESID 47 (V): CA 65.439 65.439 65.588 -0.149 RESID 47 (V): CB 31.863 31.863 31.829 0.034 RESID 47 (V): H 7.329 7.329 7.954 -0.625 RESID 48 (D): N 120.297 120.297 119.559 0.738 RESID 48 (D): HA 4.358 4.358 4.434 -0.076 RESID 48 (D): C 179.879 179.879 178.341 1.538 RESID 48 (D): CA 57.162 57.162 57.841 -0.679 RESID 48 (D): CB 41.040 41.040 40.842 0.198 RESID 48 (D): H 7.597 7.597 7.727 -0.130 RESID 49 (L): N 119.624 119.624 120.274 -0.650 RESID 49 (L): HA 3.824 3.824 4.064 -0.240 RESID 49 (L): C 176.207 176.207 178.722 -2.515 RESID 49 (L): CA 59.202 59.202 58.318 0.884 RESID 49 (L): CB 41.113 41.113 41.691 -0.578 RESID 49 (L): H 7.835 7.835 7.475 0.360 RESID 50 (K): N 119.306 119.306 116.716 2.590 RESID 50 (K): HA 2.427 2.427 4.046 -1.619 RESID 50 (K): C 178.745 178.745 178.674 0.071 RESID 50 (K): CA 59.310 59.310 59.246 0.064 RESID 50 (K): CB 31.906 31.906 31.473 0.433 RESID 50 (K): H 6.788 6.788 7.692 -0.904 RESID 51 (D): N 118.721 118.721 120.554 -1.833 RESID 51 (D): HA 4.167 4.167 4.490 -0.323 RESID 51 (D): C 178.461 178.461 178.186 0.275 RESID 51 (D): CA 56.852 56.852 56.645 0.207 RESID 51 (D): CB 40.475 40.475 40.795 -0.320 RESID 51 (D): H 8.203 8.203 7.748 0.455 RESID 52 (K): N 121.009 121.009 120.368 0.641 RESID 52 (K): HA 3.776 3.776 4.049 -0.273 RESID 52 (K): C 178.328 178.328 178.790 -0.462 RESID 52 (K): CA 56.841 56.841 59.706 -2.865 RESID 52 (K): CB 31.473 31.473 32.347 -0.874 RESID 52 (K): H 7.842 7.842 8.186 -0.344 RESID 53 (W): N 119.577 119.577 120.682 -1.105 RESID 53 (W): HA 4.121 4.121 4.224 -0.103 RESID 53 (W): C 178.056 178.056 178.147 -0.091 RESID 53 (W): CA 59.505 59.505 61.020 -1.515 RESID 53 (W): CB 30.004 30.004 29.650 0.354 RESID 53 (W): H 8.469 8.469 7.828 0.641 RESID 54 (R): N 117.607 117.607 119.541 -1.934 RESID 54 (R): HA 3.721 3.721 4.069 -0.348 RESID 54 (R): C 177.399 177.399 178.414 -1.015 RESID 54 (R): CA 59.030 59.030 59.654 -0.625 RESID 54 (R): CB 29.401 29.401 29.907 -0.506 RESID 54 (R): H 7.527 7.527 8.017 -0.490 RESID 55 (N): N 115.552 115.552 117.845 -2.293 RESID 55 (N): HA 4.387 4.387 4.507 -0.120 RESID 55 (N): C 176.869 176.869 177.759 -0.890 RESID 55 (N): CA 55.320 55.320 55.978 -0.658 RESID 55 (N): CB 39.679 39.679 38.126 1.554 RESID 55 (N): H 7.242 7.242 7.830 -0.588 RESID 56 (I): N 117.285 117.285 117.412 -0.127 RESID 56 (I): HA 3.768 3.768 3.682 0.086 RESID 56 (I): C 176.781 176.781 176.434 0.347 RESID 56 (I): CA 62.932 62.932 64.230 -1.298 RESID 56 (I): CB 38.341 38.341 37.587 0.754 RESID 56 (I): H 7.760 7.760 7.595 0.165 RESID 57 (S): N 116.184 116.184 114.371 1.813 RESID 57 (S): HA 3.676 3.676 4.069 -0.393 RESID 57 (S): C 174.964 174.964 177.032 -2.068 RESID 57 (S): CA 59.435 59.435 60.616 -1.181 RESID 57 (S): CB 63.062 63.062 63.883 -0.821 RESID 57 (S): H 7.635 7.635 7.242 0.393 RESID 58 (V): N 119.671 119.671 122.209 -2.538 RESID 58 (V): HA 3.959 3.959 3.849 0.110 RESID 58 (V): C 176.787 176.787 177.305 -0.518 RESID 58 (V): CA 63.249 63.249 65.070 -1.821 RESID 58 (V): CB 31.964 31.964 31.753 0.211 RESID 58 (V): H 7.454 7.454 8.306 -0.852 RESID 59 (T): N 114.912 114.912 113.947 0.965 RESID 59 (T): HA 3.924 3.924 4.560 -0.636 RESID 59 (T): C 174.839 174.839 173.365 1.474 RESID 59 (T): CA 62.616 62.616 60.928 1.688 RESID 59 (T): CB 69.358 69.358 67.684 1.674 RESID 59 (T): H 7.681 7.681 7.494 0.187 RESID 60 (A): N 124.969 124.969 129.706 -4.737 RESID 60 (A): HA 4.094 4.094 4.427 -0.333 RESID 60 (A): C 177.636 177.636 177.426 0.210 RESID 60 (A): CA 52.909 52.909 53.461 -0.552 RESID 60 (A): CB 18.757 18.757 19.675 -0.918 RESID 60 (A): H 7.939 7.939 8.271 -0.332 RESID 61 (L): N 119.572 119.572 114.314 5.258 RESID 61 (L): HA 4.150 4.150 4.542 -0.392 RESID 61 (L): C 177.260 177.260 177.180 0.080 RESID 61 (L): CA 55.183 55.183 54.791 0.392 RESID 61 (L): CB 41.901 41.901 42.140 -0.239 RESID 61 (L): H 7.812 7.812 7.744 0.068 RESID 62 (W): N 120.635 120.635 122.537 -1.902 RESID 62 (W): HA 4.617 4.617 4.446 0.171 RESID 62 (W): C 176.752 176.752 177.969 -1.217 RESID 62 (W): CA 57.262 57.262 59.164 -1.902 RESID 62 (W): CB 29.579 29.579 29.352 0.227 RESID 62 (W): H 7.851 7.851 7.793 0.058 RESID 63 (G): N 110.695 110.695 111.741 -1.046 RESID 63 (G): C 173.238 173.238 175.173 -1.935 RESID 63 (G): CA 45.357 45.357 44.587 0.769 RESID 63 (G): H 8.132 8.132 8.552 -0.420 N HA C CA CB H RESID 3 (A): 1.291 -0.167 ----- -0.388 -1.869 -0.002 RESID 4 (P): ----- -0.049 1.087 -0.341 -0.133 ----- RESID 5 (K): 1.780 -0.252 0.094 0.546 0.349 0.691 RESID 6 (Q): -1.351 -0.330 1.616 0.539 -0.545 -0.087 RESID 7 (K): 7.596 0.044 0.919 -0.138 0.250 0.031 RESID 8 (W): 5.493 -0.262 2.484 1.715 -2.438 1.590 RESID 9 (T): 6.424 -0.116 ----- 0.627 -1.571 0.805 RESID 10 (P): ----- 0.038 1.421 0.342 -0.330 ----- RESID 11 (E): -0.663 0.036 1.262 0.095 -0.777 -0.066 RESID 12 (E): 3.187 -0.135 0.056 0.845 3.029 0.005 RESID 13 (E): -1.577 -0.006 -0.435 1.770 0.086 0.979 RESID 14 (A): -0.647 0.033 1.243 0.194 -0.134 -0.055 RESID 15 (A): 0.646 0.782 -0.541 0.191 0.721 0.262 RESID 16 (L): -0.921 0.022 -1.057 0.217 0.165 0.514 RESID 17 (K): -1.837 0.003 -0.071 0.848 0.847 0.344 RESID 18 (A): 0.576 -0.045 0.892 -0.285 0.460 0.147 RESID 19 (G): 4.046 ----- -1.317 0.257 ----- 1.044 RESID 20 (V): 0.863 -0.337 2.156 -0.355 -1.025 0.471 RESID 21 (L): 3.815 -0.175 -0.651 0.616 -0.621 0.235 RESID 22 (K): -0.042 -0.217 -0.052 0.289 2.630 -0.493 RESID 23 (H): 0.067 -0.018 1.343 1.228 0.090 0.551 RESID 24 (G): 2.026 ----- 0.691 -1.473 ----- 0.704 RESID 25 (T): -6.990 -0.622 -1.076 -1.540 0.405 -0.292 RESID 26 (G): -9.305 ----- -0.218 0.962 ----- -2.746 RESID 27 (K): 0.994 0.333 0.199 -0.892 -0.066 -0.527 RESID 28 (W): -1.045 -0.066 0.397 -2.551 1.920 -0.697 RESID 29 (R): -3.593 -0.139 0.478 -0.029 -0.310 0.520 RESID 30 (T): 1.027 -0.508 -0.014 -0.448 -0.415 0.174 RESID 31 (I): 0.132 -0.392 -0.851 1.424 0.438 -0.899 RESID 32 (L): -4.686 -0.414 -0.431 0.253 -0.541 -0.733 RESID 33 (S): -3.087 0.160 -1.077 -1.655 0.922 -0.206 RESID 34 (D): 3.555 -0.017 0.767 -0.546 0.884 -0.532 RESID 35 (T): -0.545 0.308 -0.060 -0.994 -0.047 0.055 RESID 36 (E): 1.999 -0.234 0.349 0.700 -0.531 0.835 RESID 37 (F): -0.493 0.092 2.183 0.143 1.515 -0.505 RESID 38 (S): -1.664 -0.763 0.889 2.563 -1.294 0.804 RESID 39 (L): 1.007 0.041 0.716 -0.368 -1.008 0.839 RESID 40 (I): 3.434 -0.328 1.897 0.409 0.583 -0.561 RESID 41 (L): -0.708 -0.254 -0.003 0.751 0.756 -0.058 RESID 42 (K): -2.082 -0.176 -0.484 1.329 0.232 -0.881 RESID 43 (S): 0.786 0.053 -0.849 -1.294 -0.302 0.012 RESID 44 (R): 0.756 0.112 -0.158 -2.709 -0.269 0.075 RESID 45 (S): 3.583 0.001 -0.529 -0.230 1.777 0.766 RESID 46 (N): -1.992 -0.565 -0.738 1.754 -1.043 0.169 RESID 47 (V): 0.872 -0.148 -0.270 -0.149 0.034 -0.625 RESID 48 (D): 0.738 -0.076 1.538 -0.679 0.198 -0.130 RESID 49 (L): -0.650 -0.240 -2.515 0.884 -0.578 0.360 RESID 50 (K): 2.590 -1.619 0.071 0.064 0.433 -0.904 RESID 51 (D): -1.833 -0.323 0.275 0.207 -0.320 0.455 RESID 52 (K): 0.641 -0.273 -0.462 -2.865 -0.874 -0.344 RESID 53 (W): -1.105 -0.103 -0.091 -1.515 0.354 0.641 RESID 54 (R): -1.934 -0.348 -1.015 -0.625 -0.506 -0.490 RESID 55 (N): -2.293 -0.120 -0.890 -0.658 1.554 -0.588 RESID 56 (I): -0.127 0.086 0.347 -1.298 0.754 0.165 RESID 57 (S): 1.813 -0.393 -2.068 -1.181 -0.821 0.393 RESID 58 (V): -2.538 0.110 -0.518 -1.821 0.211 -0.852 RESID 59 (T): 0.965 -0.636 1.474 1.688 1.674 0.187 RESID 60 (A): -4.737 -0.333 0.210 -0.552 -0.918 -0.332 RESID 61 (L): 5.258 -0.392 0.080 0.392 -0.239 0.068 RESID 62 (W): -1.902 0.171 -1.217 -1.902 0.227 0.058 RESID 63 (G): -1.046 ----- -1.935 0.769 ----- -0.420 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 60 Average Difference: -0.124 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 67 Average Difference: 0.140 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 60 Average Difference: -0.086 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 62 Average Difference: 0.089 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 57 Average Difference: -0.070 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 60 Average Difference: -0.014 +/- 0.661 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 109.263 1.279 RESID 2 (G): C 173.237 173.237 172.317 0.920 RESID 2 (G): CA 44.918 44.918 45.274 -0.356 RESID 2 (G): H 8.335 8.335 8.116 0.219 RESID 3 (A): N 124.917 124.917 121.995 2.922 RESID 3 (A): HA 4.513 4.513 4.719 -0.206 RESID 3 (A): CA 50.370 50.370 51.626 -1.256 RESID 3 (A): CB 18.052 18.052 19.830 -1.778 RESID 3 (A): H 8.069 8.069 8.120 -0.051 RESID 4 (P): HA 4.341 4.341 4.439 -0.098 RESID 4 (P): C 177.068 177.068 176.681 0.387 RESID 4 (P): CA 63.007 63.007 63.538 -0.531 RESID 4 (P): CB 32.015 32.015 32.040 -0.025 RESID 5 (K): N 121.494 121.494 120.868 0.626 RESID 5 (K): HA 4.180 4.180 4.329 -0.149 RESID 5 (K): C 176.697 176.697 176.389 0.308 RESID 5 (K): CA 56.140 56.140 56.047 0.093 RESID 5 (K): CB 32.871 32.871 31.488 1.383 RESID 5 (K): H 8.376 8.376 8.066 0.310 RESID 6 (Q): N 121.572 121.572 122.565 -0.993 RESID 6 (Q): HA 4.230 4.230 4.417 -0.187 RESID 6 (Q): C 176.847 176.847 175.947 0.900 RESID 6 (Q): CA 55.634 55.634 55.632 0.002 RESID 6 (Q): CB 29.290 29.290 30.387 -1.097 RESID 6 (Q): H 8.438 8.438 8.056 0.382 RESID 7 (K): N 125.757 125.757 121.090 4.667 RESID 7 (K): HA 4.259 4.259 4.045 0.214 RESID 7 (K): C 176.770 176.770 175.521 1.249 RESID 7 (K): CA 56.899 56.899 58.044 -1.145 RESID 7 (K): CB 32.782 32.782 31.953 0.829 RESID 7 (K): H 8.500 8.500 8.597 -0.097 RESID 8 (W): N 125.581 125.581 116.857 8.724 RESID 8 (W): HA 4.504 4.504 4.877 -0.373 RESID 8 (W): C 177.459 177.459 176.349 1.110 RESID 8 (W): CA 57.777 57.777 55.484 2.293 RESID 8 (W): CB 28.836 28.836 30.482 -1.646 RESID 8 (W): H 8.959 8.959 7.542 1.417 RESID 9 (T): N 115.986 115.986 110.984 5.002 RESID 9 (T): HA 4.759 4.759 5.018 -0.259 RESID 9 (T): CA 59.565 59.565 58.723 0.842 RESID 9 (T): CB 68.786 68.786 69.361 -0.575 RESID 9 (T): H 9.105 9.105 8.369 0.736 RESID 10 (P): HA 4.369 4.369 4.615 -0.246 RESID 10 (P): C 180.115 180.115 178.659 1.456 RESID 10 (P): CA 65.387 65.387 64.881 0.506 RESID 10 (P): CB 31.739 31.739 32.203 -0.464 RESID 11 (E): N 118.329 118.329 119.104 -0.775 RESID 11 (E): HA 4.065 4.065 4.077 -0.012 RESID 11 (E): C 180.122 180.122 178.967 1.155 RESID 11 (E): CA 60.640 60.640 59.833 0.807 RESID 11 (E): CB 28.680 28.680 29.070 -0.390 RESID 11 (E): H 9.009 9.009 9.037 -0.028 RESID 12 (E): N 121.178 121.178 118.784 2.394 RESID 12 (E): HA 3.857 3.857 3.970 -0.113 RESID 12 (E): C 179.021 179.021 178.968 0.053 RESID 12 (E): CA 59.900 59.900 59.414 0.486 RESID 12 (E): CB 32.276 32.276 29.228 3.048 RESID 12 (E): H 7.952 7.952 8.020 -0.068 RESID 13 (E): N 118.771 118.771 120.152 -1.381 RESID 13 (E): HA 3.928 3.928 3.970 -0.042 RESID 13 (E): C 178.499 178.499 178.988 -0.489 RESID 13 (E): CA 61.052 61.052 59.366 1.686 RESID 13 (E): CB 29.552 29.552 29.501 0.051 RESID 13 (E): H 8.446 8.446 7.572 0.874 RESID 14 (A): N 120.274 120.274 121.166 -0.892 RESID 14 (A): HA 4.095 4.095 4.066 0.029 RESID 14 (A): C 180.719 180.719 179.661 1.058 RESID 14 (A): CA 55.053 55.053 54.961 0.092 RESID 14 (A): CB 18.019 18.019 18.117 -0.098 RESID 14 (A): H 8.434 8.434 8.121 0.313 RESID 15 (A): N 122.356 122.356 121.699 0.657 RESID 15 (A): HA 4.381 4.381 3.848 0.533 RESID 15 (A): C 178.553 178.553 179.133 -0.580 RESID 15 (A): CA 54.786 54.786 54.994 -0.208 RESID 15 (A): CB 18.779 18.779 18.508 0.272 RESID 15 (A): H 7.900 7.900 7.887 0.013 RESID 16 (L): N 118.626 118.626 119.574 -0.948 RESID 16 (L): HA 3.921 3.921 3.951 -0.030 RESID 16 (L): C 177.536 177.536 178.689 -1.153 RESID 16 (L): CA 58.384 58.384 58.180 0.204 RESID 16 (L): CB 42.189 42.189 42.114 0.075 RESID 16 (L): H 8.182 8.182 8.408 -0.226 RESID 17 (K): N 117.009 117.009 118.951 -1.942 RESID 17 (K): HA 3.906 3.906 3.905 0.001 RESID 17 (K): C 178.796 178.796 178.814 -0.018 RESID 17 (K): CA 60.496 60.496 59.712 0.783 RESID 17 (K): CB 32.720 32.720 31.840 0.880 RESID 17 (K): H 8.029 8.029 8.445 -0.416 RESID 18 (A): N 121.422 121.422 120.846 0.576 RESID 18 (A): HA 4.021 4.021 4.016 0.005 RESID 18 (A): C 180.627 180.627 179.645 0.982 RESID 18 (A): CA 54.752 54.752 55.038 -0.285 RESID 18 (A): CB 18.405 18.405 17.919 0.485 RESID 18 (A): H 8.174 8.174 7.866 0.308 RESID 19 (G): N 110.862 110.862 106.598 4.264 RESID 19 (G): C 174.803 174.803 176.161 -1.358 RESID 19 (G): CA 47.190 47.190 47.050 0.140 RESID 19 (G): H 8.503 8.503 7.526 0.977 RESID 20 (V): N 123.677 123.677 122.631 1.046 RESID 20 (V): HA 3.166 3.166 4.094 -0.928 RESID 20 (V): C 179.632 179.632 178.092 1.540 RESID 20 (V): CA 65.603 65.603 65.355 0.248 RESID 20 (V): CB 30.946 30.946 31.536 -0.590 RESID 20 (V): H 8.106 8.106 7.681 0.425 RESID 21 (L): N 122.348 122.348 118.511 3.837 RESID 21 (L): HA 3.894 3.894 4.092 -0.198 RESID 21 (L): C 178.085 178.085 178.630 -0.545 RESID 21 (L): CA 58.028 58.028 57.114 0.914 RESID 21 (L): CB 41.401 41.401 41.891 -0.490 RESID 21 (L): H 7.817 7.817 7.667 0.150 RESID 22 (K): N 117.663 117.663 118.351 -0.688 RESID 22 (K): HA 3.837 3.837 4.015 -0.178 RESID 22 (K): C 177.740 177.740 178.526 -0.786 RESID 22 (K): CA 59.206 59.206 58.666 0.540 RESID 22 (K): CB 35.176 35.176 32.324 2.852 RESID 22 (K): H 7.520 7.520 8.076 -0.556 RESID 23 (H): N 113.904 113.904 113.418 0.486 RESID 23 (H): HA 4.625 4.625 4.644 -0.019 RESID 23 (H): C 176.122 176.122 175.621 0.501 RESID 23 (H): CA 57.211 57.211 57.018 0.193 RESID 23 (H): CB 33.414 33.414 32.829 0.585 RESID 23 (H): H 8.311 8.311 7.812 0.499 RESID 24 (G): N 110.098 110.098 106.415 3.683 RESID 24 (G): C 173.041 173.041 172.357 0.684 RESID 24 (G): CA 43.563 43.563 45.094 -1.531 RESID 24 (G): H 8.158 8.158 7.561 0.597 RESID 25 (T): N 108.590 108.590 111.017 -2.427 RESID 25 (T): HA 3.123 3.123 4.282 -1.159 RESID 25 (T): C 174.866 174.866 175.435 -0.569 RESID 25 (T): CA 61.992 61.992 62.060 -0.068 RESID 25 (T): CB 69.110 69.110 69.772 -0.661 RESID 25 (T): H 7.826 7.826 8.334 -0.508 RESID 26 (G): N 106.794 106.794 111.243 -4.449 RESID 26 (G): C 173.988 173.988 174.742 -0.754 RESID 26 (G): CA 45.639 45.639 45.532 0.107 RESID 26 (G): H 5.553 5.553 7.979 -2.426 RESID 27 (K): N 122.617 122.617 120.488 2.129 RESID 27 (K): HA 4.499 4.499 4.207 0.292 RESID 27 (K): C 176.586 176.586 176.944 -0.358 RESID 27 (K): CA 53.590 53.590 54.789 -1.200 RESID 27 (K): CB 30.298 30.298 30.353 -0.055 RESID 27 (K): H 7.025 7.025 7.937 -0.912 RESID 28 (W): N 119.816 119.816 120.496 -0.680 RESID 28 (W): HA 4.130 4.130 4.265 -0.135 RESID 28 (W): C 178.012 178.012 177.478 0.534 RESID 28 (W): CA 58.414 58.414 59.814 -1.400 RESID 28 (W): CB 30.008 30.008 28.354 1.654 RESID 28 (W): H 6.384 6.384 7.262 -0.878 RESID 29 (R): N 115.616 115.616 120.351 -4.735 RESID 29 (R): HA 3.963 3.963 4.129 -0.166 RESID 29 (R): C 178.821 178.821 177.957 0.864 RESID 29 (R): CA 59.381 59.381 58.776 0.605 RESID 29 (R): CB 29.366 29.366 28.949 0.417 RESID 29 (R): H 8.465 8.465 7.330 1.135 RESID 30 (T): N 118.439 118.439 116.886 1.553 RESID 30 (T): HA 3.594 3.594 3.899 -0.305 RESID 30 (T): C 176.351 176.351 177.007 -0.656 RESID 30 (T): CA 66.347 66.347 66.783 -0.436 RESID 30 (T): CB 68.157 68.157 68.414 -0.257 RESID 30 (T): H 7.451 7.451 7.639 -0.188 RESID 31 (I): N 121.530 121.530 120.544 0.986 RESID 31 (I): HA 3.403 3.403 3.826 -0.423 RESID 31 (I): C 176.326 176.326 177.282 -0.956 RESID 31 (I): CA 66.885 66.885 65.249 1.636 RESID 31 (I): CB 38.320 38.320 37.796 0.524 RESID 31 (I): H 7.551 7.551 8.293 -0.742 RESID 32 (L): N 113.721 113.721 118.248 -4.527 RESID 32 (L): HA 3.871 3.871 4.190 -0.319 RESID 32 (L): C 177.633 177.633 177.987 -0.354 RESID 32 (L): CA 56.846 56.846 56.838 0.008 RESID 32 (L): CB 42.246 42.246 42.291 -0.046 RESID 32 (L): H 7.317 7.317 7.661 -0.344 RESID 33 (S): N 110.515 110.515 111.946 -1.431 RESID 33 (S): HA 4.442 4.442 4.342 0.100 RESID 33 (S): C 173.479 173.479 174.969 -1.490 RESID 33 (S): CA 58.210 58.210 59.420 -1.210 RESID 33 (S): CB 64.194 64.194 63.887 0.307 RESID 33 (S): H 7.389 7.389 7.649 -0.260 RESID 34 (D): N 125.920 125.920 122.535 3.385 RESID 34 (D): HA 4.617 4.617 4.569 0.048 RESID 34 (D): C 178.020 178.020 177.340 0.680 RESID 34 (D): CA 53.652 53.652 54.422 -0.770 RESID 34 (D): CB 42.056 42.056 41.234 0.822 RESID 34 (D): H 7.426 7.426 7.955 -0.529 RESID 35 (T): N 122.180 122.180 123.301 -1.121 RESID 35 (T): HA 4.223 4.223 3.954 0.269 RESID 35 (T): C 175.997 175.997 175.866 0.131 RESID 35 (T): CA 64.686 64.686 65.174 -0.488 RESID 35 (T): CB 68.728 68.728 68.659 0.069 RESID 35 (T): H 8.689 8.689 8.570 0.119 RESID 36 (E): N 122.403 122.403 120.309 2.094 RESID 36 (E): HA 3.698 3.698 3.905 -0.207 RESID 36 (E): C 177.497 177.497 176.662 0.835 RESID 36 (E): CA 59.317 59.317 58.067 1.250 RESID 36 (E): CB 29.107 29.107 29.404 -0.297 RESID 36 (E): H 8.818 8.818 8.119 0.699 RESID 37 (F): N 114.348 114.348 115.210 -0.862 RESID 37 (F): HA 4.857 4.857 4.885 -0.028 RESID 37 (F): C 177.191 177.191 175.331 1.860 RESID 37 (F): CA 56.463 56.463 56.043 0.420 RESID 37 (F): CB 41.086 41.086 39.411 1.675 RESID 37 (F): H 7.477 7.477 7.753 -0.276 RESID 38 (S): N 114.722 114.722 116.137 -1.415 RESID 38 (S): HA 3.822 3.822 4.428 -0.606 RESID 38 (S): C 176.516 176.516 175.450 1.066 RESID 38 (S): CA 61.996 61.996 60.939 1.057 RESID 38 (S): CB 62.761 62.761 63.697 -0.936 RESID 38 (S): H 8.546 8.546 7.487 1.059 RESID 39 (L): N 121.277 121.277 120.504 0.773 RESID 39 (L): HA 4.213 4.213 4.104 0.109 RESID 39 (L): C 179.777 179.777 179.355 0.422 RESID 39 (L): CA 57.171 57.171 57.319 -0.148 RESID 39 (L): CB 41.340 41.340 41.638 -0.298 RESID 39 (L): H 8.115 8.115 7.632 0.483 RESID 40 (I): N 120.137 120.137 117.038 3.099 RESID 40 (I): HA 3.701 3.701 3.944 -0.243 RESID 40 (I): C 178.413 178.413 176.723 1.690 RESID 40 (I): CA 63.624 63.624 62.819 0.805 RESID 40 (I): CB 38.778 38.778 37.079 1.699 RESID 40 (I): H 7.525 7.525 8.014 -0.489 RESID 41 (L): N 117.023 117.023 115.235 1.788 RESID 41 (L): HA 4.406 4.406 4.623 -0.217 RESID 41 (L): C 176.196 176.196 176.012 0.184 RESID 41 (L): CA 54.256 54.256 53.244 1.012 RESID 41 (L): CB 41.891 41.891 41.102 0.788 RESID 41 (L): H 7.608 7.608 7.569 0.039 RESID 42 (K): N 116.369 116.369 118.668 -2.299 RESID 42 (K): HA 4.050 4.050 4.143 -0.093 RESID 42 (K): C 177.139 177.139 177.622 -0.483 RESID 42 (K): CA 59.111 59.111 58.290 0.821 RESID 42 (K): CB 32.553 32.553 32.333 0.220 RESID 42 (K): H 6.645 6.645 7.252 -0.607 RESID 43 (S): N 115.061 115.061 113.635 1.426 RESID 43 (S): HA 4.407 4.407 4.287 0.120 RESID 43 (S): C 173.754 173.754 174.389 -0.635 RESID 43 (S): CA 58.850 58.850 59.661 -0.811 RESID 43 (S): CB 63.117 63.117 63.396 -0.279 RESID 43 (S): H 8.443 8.443 8.606 -0.163 RESID 44 (R): N 119.658 119.658 120.008 -0.350 RESID 44 (R): HA 4.674 4.674 4.553 0.121 RESID 44 (R): C 174.410 174.410 174.554 -0.144 RESID 44 (R): CA 52.244 52.244 55.036 -2.792 RESID 44 (R): CB 31.309 31.309 32.363 -1.054 RESID 44 (R): H 8.036 8.036 7.796 0.240 RESID 45 (S): N 116.676 116.676 113.590 3.086 RESID 45 (S): HA 4.764 4.764 4.769 -0.005 RESID 45 (S): C 175.294 175.294 175.425 -0.131 RESID 45 (S): CA 55.857 55.857 56.172 -0.315 RESID 45 (S): CB 66.828 66.828 65.642 1.186 RESID 45 (S): H 9.180 9.180 8.229 0.951 RESID 46 (N): N 118.004 118.004 120.767 -2.763 RESID 46 (N): HA 3.954 3.954 4.516 -0.562 RESID 46 (N): C 176.356 176.356 177.023 -0.667 RESID 46 (N): CA 57.734 57.734 56.196 1.538 RESID 46 (N): CB 36.901 36.901 37.846 -0.945 RESID 46 (N): H 9.005 9.005 8.846 0.159 RESID 47 (V): N 119.294 119.294 119.668 -0.374 RESID 47 (V): HA 3.422 3.422 3.498 -0.076 RESID 47 (V): C 176.899 176.899 178.169 -1.270 RESID 47 (V): CA 65.439 65.439 65.906 -0.467 RESID 47 (V): CB 31.863 31.863 31.298 0.565 RESID 47 (V): H 7.329 7.329 7.970 -0.641 RESID 48 (D): N 120.297 120.297 119.953 0.344 RESID 48 (D): HA 4.358 4.358 4.486 -0.128 RESID 48 (D): C 179.879 179.879 178.575 1.304 RESID 48 (D): CA 57.162 57.162 56.865 0.297 RESID 48 (D): CB 41.040 41.040 40.480 0.560 RESID 48 (D): H 7.597 7.597 7.743 -0.146 RESID 49 (L): N 119.624 119.624 120.278 -0.654 RESID 49 (L): HA 3.824 3.824 3.998 -0.174 RESID 49 (L): C 176.207 176.207 178.870 -2.663 RESID 49 (L): CA 59.202 59.202 58.395 0.807 RESID 49 (L): CB 41.113 41.113 41.602 -0.489 RESID 49 (L): H 7.835 7.835 7.611 0.224 RESID 50 (K): N 119.306 119.306 117.684 1.622 RESID 50 (K): HA 2.427 2.427 4.042 -1.615 RESID 50 (K): C 178.745 178.745 178.776 -0.031 RESID 50 (K): CA 59.310 59.310 59.323 -0.013 RESID 50 (K): CB 31.906 31.906 31.732 0.174 RESID 50 (K): H 6.788 6.788 7.915 -1.127 RESID 51 (D): N 118.721 118.721 120.968 -2.247 RESID 51 (D): HA 4.167 4.167 4.350 -0.183 RESID 51 (D): C 178.461 178.461 178.155 0.306 RESID 51 (D): CA 56.852 56.852 57.183 -0.331 RESID 51 (D): CB 40.475 40.475 40.699 -0.224 RESID 51 (D): H 8.203 8.203 7.748 0.455 RESID 52 (K): N 121.009 121.009 119.541 1.468 RESID 52 (K): HA 3.776 3.776 3.851 -0.075 RESID 52 (K): C 178.328 178.328 178.944 -0.616 RESID 52 (K): CA 56.841 56.841 59.578 -2.737 RESID 52 (K): CB 31.473 31.473 32.193 -0.720 RESID 52 (K): H 7.842 7.842 8.094 -0.252 RESID 53 (W): N 119.577 119.577 120.322 -0.745 RESID 53 (W): HA 4.121 4.121 4.260 -0.139 RESID 53 (W): C 178.056 178.056 178.276 -0.220 RESID 53 (W): CA 59.505 59.505 60.817 -1.312 RESID 53 (W): CB 30.004 30.004 29.590 0.414 RESID 53 (W): H 8.469 8.469 7.834 0.635 RESID 54 (R): N 117.607 117.607 119.158 -1.551 RESID 54 (R): HA 3.721 3.721 4.049 -0.328 RESID 54 (R): C 177.399 177.399 178.565 -1.166 RESID 54 (R): CA 59.030 59.030 59.439 -0.409 RESID 54 (R): CB 29.401 29.401 29.950 -0.549 RESID 54 (R): H 7.527 7.527 8.229 -0.702 RESID 55 (N): N 115.552 115.552 117.874 -2.322 RESID 55 (N): HA 4.387 4.387 4.567 -0.180 RESID 55 (N): C 176.869 176.869 177.521 -0.652 RESID 55 (N): CA 55.320 55.320 56.077 -0.757 RESID 55 (N): CB 39.679 39.679 38.436 1.243 RESID 55 (N): H 7.242 7.242 8.285 -1.043 RESID 56 (I): N 117.285 117.285 117.076 0.209 RESID 56 (I): HA 3.768 3.768 3.952 -0.184 RESID 56 (I): C 176.781 176.781 176.078 0.703 RESID 56 (I): CA 62.932 62.932 63.426 -0.494 RESID 56 (I): CB 38.341 38.341 38.183 0.158 RESID 56 (I): H 7.760 7.760 7.418 0.342 RESID 57 (S): N 116.184 116.184 114.250 1.934 RESID 57 (S): HA 3.676 3.676 4.066 -0.390 RESID 57 (S): C 174.964 174.964 176.668 -1.704 RESID 57 (S): CA 59.435 59.435 60.178 -0.743 RESID 57 (S): CB 63.062 63.062 63.682 -0.620 RESID 57 (S): H 7.635 7.635 7.298 0.337 RESID 58 (V): N 119.671 119.671 122.374 -2.703 RESID 58 (V): HA 3.959 3.959 3.810 0.149 RESID 58 (V): C 176.787 176.787 175.525 1.262 RESID 58 (V): CA 63.249 63.249 65.430 -2.180 RESID 58 (V): CB 31.964 31.964 32.037 -0.073 RESID 58 (V): H 7.454 7.454 8.020 -0.566 RESID 59 (T): N 114.912 114.912 107.827 7.085 RESID 59 (T): HA 3.924 3.924 4.490 -0.566 RESID 59 (T): C 174.839 174.839 174.272 0.567 RESID 59 (T): CA 62.616 62.616 61.311 1.305 RESID 59 (T): CB 69.358 69.358 68.778 0.580 RESID 59 (T): H 7.681 7.681 7.572 0.109 RESID 60 (A): N 124.969 124.969 125.284 -0.315 RESID 60 (A): HA 4.094 4.094 4.480 -0.386 RESID 60 (A): C 177.636 177.636 178.127 -0.491 RESID 60 (A): CA 52.909 52.909 53.981 -1.072 RESID 60 (A): CB 18.757 18.757 20.121 -1.364 RESID 60 (A): H 7.939 7.939 8.171 -0.232 RESID 61 (L): N 119.572 119.572 115.137 4.435 RESID 61 (L): HA 4.150 4.150 4.598 -0.448 RESID 61 (L): C 177.260 177.260 177.443 -0.183 RESID 61 (L): CA 55.183 55.183 54.835 0.348 RESID 61 (L): CB 41.901 41.901 41.648 0.253 RESID 61 (L): H 7.812 7.812 7.541 0.271 RESID 62 (W): N 120.635 120.635 121.167 -0.532 RESID 62 (W): HA 4.617 4.617 4.510 0.107 RESID 62 (W): C 176.752 176.752 176.541 0.211 RESID 62 (W): CA 57.262 57.262 58.001 -0.739 RESID 62 (W): CB 29.579 29.579 28.281 1.298 RESID 62 (W): H 7.851 7.851 7.970 -0.119 RESID 63 (G): N 110.695 110.695 106.989 3.706 RESID 63 (G): C 173.238 173.238 174.515 -1.277 RESID 63 (G): CA 45.357 45.357 44.911 0.446 RESID 63 (G): H 8.132 8.132 7.696 0.436 N HA C CA CB H RESID 3 (A): 2.922 -0.206 ----- -1.256 -1.778 -0.051 RESID 4 (P): ----- -0.098 0.387 -0.531 -0.025 ----- RESID 5 (K): 0.626 -0.149 0.308 0.093 1.383 0.310 RESID 6 (Q): -0.993 -0.187 0.900 0.002 -1.097 0.382 RESID 7 (K): 4.667 0.214 1.249 -1.145 0.829 -0.097 RESID 8 (W): 8.724 -0.373 1.110 2.293 -1.646 1.417 RESID 9 (T): 5.002 -0.259 ----- 0.842 -0.575 0.736 RESID 10 (P): ----- -0.246 1.456 0.506 -0.464 ----- RESID 11 (E): -0.775 -0.012 1.155 0.807 -0.390 -0.028 RESID 12 (E): 2.394 -0.113 0.053 0.486 3.048 -0.068 RESID 13 (E): -1.381 -0.042 -0.489 1.686 0.051 0.874 RESID 14 (A): -0.892 0.029 1.058 0.092 -0.098 0.313 RESID 15 (A): 0.657 0.533 -0.580 -0.208 0.272 0.013 RESID 16 (L): -0.948 -0.030 -1.153 0.204 0.075 -0.226 RESID 17 (K): -1.942 0.001 -0.018 0.783 0.880 -0.416 RESID 18 (A): 0.576 0.005 0.982 -0.285 0.485 0.308 RESID 19 (G): 4.264 ----- -1.358 0.140 ----- 0.977 RESID 20 (V): 1.046 -0.928 1.540 0.248 -0.590 0.425 RESID 21 (L): 3.837 -0.198 -0.545 0.914 -0.490 0.150 RESID 22 (K): -0.688 -0.178 -0.786 0.540 2.852 -0.556 RESID 23 (H): 0.486 -0.019 0.501 0.193 0.585 0.499 RESID 24 (G): 3.683 ----- 0.684 -1.531 ----- 0.597 RESID 25 (T): -2.427 -1.159 -0.569 -0.068 -0.661 -0.508 RESID 26 (G): -4.449 ----- -0.754 0.107 ----- -2.426 RESID 27 (K): 2.129 0.292 -0.358 -1.200 -0.055 -0.912 RESID 28 (W): -0.680 -0.135 0.534 -1.400 1.654 -0.878 RESID 29 (R): -4.735 -0.166 0.864 0.605 0.417 1.135 RESID 30 (T): 1.553 -0.305 -0.656 -0.436 -0.257 -0.188 RESID 31 (I): 0.986 -0.423 -0.956 1.636 0.524 -0.742 RESID 32 (L): -4.527 -0.319 -0.354 0.008 -0.046 -0.344 RESID 33 (S): -1.431 0.100 -1.490 -1.210 0.307 -0.260 RESID 34 (D): 3.385 0.048 0.680 -0.770 0.822 -0.529 RESID 35 (T): -1.121 0.269 0.131 -0.488 0.069 0.119 RESID 36 (E): 2.094 -0.207 0.835 1.250 -0.297 0.699 RESID 37 (F): -0.862 -0.028 1.860 0.420 1.675 -0.276 RESID 38 (S): -1.415 -0.606 1.066 1.057 -0.936 1.059 RESID 39 (L): 0.773 0.109 0.422 -0.148 -0.298 0.483 RESID 40 (I): 3.099 -0.243 1.690 0.805 1.699 -0.489 RESID 41 (L): 1.788 -0.217 0.184 1.012 0.788 0.039 RESID 42 (K): -2.299 -0.093 -0.483 0.821 0.220 -0.607 RESID 43 (S): 1.426 0.120 -0.635 -0.811 -0.279 -0.163 RESID 44 (R): -0.350 0.121 -0.144 -2.792 -1.054 0.240 RESID 45 (S): 3.086 -0.005 -0.131 -0.315 1.186 0.951 RESID 46 (N): -2.763 -0.562 -0.667 1.538 -0.945 0.159 RESID 47 (V): -0.374 -0.076 -1.270 -0.467 0.565 -0.641 RESID 48 (D): 0.344 -0.128 1.304 0.297 0.560 -0.146 RESID 49 (L): -0.654 -0.174 -2.663 0.807 -0.489 0.224 RESID 50 (K): 1.622 -1.615 -0.031 -0.013 0.174 -1.127 RESID 51 (D): -2.247 -0.183 0.306 -0.331 -0.224 0.455 RESID 52 (K): 1.468 -0.075 -0.616 -2.737 -0.720 -0.252 RESID 53 (W): -0.745 -0.139 -0.220 -1.312 0.414 0.635 RESID 54 (R): -1.551 -0.328 -1.166 -0.409 -0.549 -0.702 RESID 55 (N): -2.322 -0.180 -0.652 -0.757 1.243 -1.043 RESID 56 (I): 0.209 -0.184 0.703 -0.494 0.158 0.342 RESID 57 (S): 1.934 -0.390 -1.704 -0.743 -0.620 0.337 RESID 58 (V): -2.703 0.149 1.262 -2.180 -0.073 -0.566 RESID 59 (T): 7.085 -0.566 0.567 1.305 0.580 0.109 RESID 60 (A): -0.315 -0.386 -0.491 -1.072 -1.364 -0.232 RESID 61 (L): 4.435 -0.448 -0.183 0.348 0.253 0.271 RESID 62 (W): -0.532 0.107 0.211 -0.739 1.298 -0.119 RESID 63 (G): 3.706 ----- -1.277 0.446 ----- 0.436 DATA CS_STAT_INFO N RMS: 2.733 ppm Count: 60 Average Difference: -0.586 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 67 Average Difference: 0.156 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 60 Average Difference: -0.042 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 62 Average Difference: 0.063 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 57 Average Difference: -0.159 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 60 Average Difference: -0.005 +/- 0.646 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.471 0.071 RESID 2 (G): C 173.237 173.237 173.362 -0.125 RESID 2 (G): CA 44.918 44.918 44.576 0.342 RESID 2 (G): H 8.335 8.335 8.290 0.045 RESID 3 (A): N 124.917 124.917 123.050 1.867 RESID 3 (A): HA 4.513 4.513 4.655 -0.142 RESID 3 (A): CA 50.370 50.370 51.342 -0.972 RESID 3 (A): CB 18.052 18.052 20.131 -2.079 RESID 3 (A): H 8.069 8.069 8.210 -0.141 RESID 4 (P): HA 4.341 4.341 4.366 -0.025 RESID 4 (P): C 177.068 177.068 176.668 0.400 RESID 4 (P): CA 63.007 63.007 63.884 -0.877 RESID 4 (P): CB 32.015 32.015 32.186 -0.171 RESID 5 (K): N 121.494 121.494 119.018 2.476 RESID 5 (K): HA 4.180 4.180 4.596 -0.416 RESID 5 (K): C 176.697 176.697 176.066 0.631 RESID 5 (K): CA 56.140 56.140 55.934 0.206 RESID 5 (K): CB 32.871 32.871 33.048 -0.177 RESID 5 (K): H 8.376 8.376 7.737 0.639 RESID 6 (Q): N 121.572 121.572 124.435 -2.863 RESID 6 (Q): HA 4.230 4.230 4.258 -0.028 RESID 6 (Q): C 176.847 176.847 175.829 1.018 RESID 6 (Q): CA 55.634 55.634 57.730 -2.096 RESID 6 (Q): CB 29.290 29.290 29.080 0.210 RESID 6 (Q): H 8.438 8.438 8.682 -0.244 RESID 7 (K): N 125.757 125.757 117.592 8.165 RESID 7 (K): HA 4.259 4.259 4.259 0.000 RESID 7 (K): C 176.770 176.770 175.655 1.115 RESID 7 (K): CA 56.899 56.899 56.335 0.564 RESID 7 (K): CB 32.782 32.782 32.650 0.132 RESID 7 (K): H 8.500 8.500 8.139 0.361 RESID 8 (W): N 125.581 125.581 119.867 5.714 RESID 8 (W): HA 4.504 4.504 4.797 -0.293 RESID 8 (W): C 177.459 177.459 175.451 2.008 RESID 8 (W): CA 57.777 57.777 56.038 1.739 RESID 8 (W): CB 28.836 28.836 31.262 -2.426 RESID 8 (W): H 8.959 8.959 7.607 1.352 RESID 9 (T): N 115.986 115.986 110.429 5.557 RESID 9 (T): HA 4.759 4.759 4.964 -0.205 RESID 9 (T): CA 59.565 59.565 59.347 0.218 RESID 9 (T): CB 68.786 68.786 70.786 -2.000 RESID 9 (T): H 9.105 9.105 8.444 0.661 RESID 10 (P): HA 4.369 4.369 4.913 -0.544 RESID 10 (P): C 180.115 180.115 178.735 1.380 RESID 10 (P): CA 65.387 65.387 64.578 0.809 RESID 10 (P): CB 31.739 31.739 32.213 -0.474 RESID 11 (E): N 118.329 118.329 118.805 -0.476 RESID 11 (E): HA 4.065 4.065 4.073 -0.008 RESID 11 (E): C 180.122 180.122 178.907 1.215 RESID 11 (E): CA 60.640 60.640 59.977 0.663 RESID 11 (E): CB 28.680 28.680 29.214 -0.534 RESID 11 (E): H 9.009 9.009 9.090 -0.081 RESID 12 (E): N 121.178 121.178 118.439 2.739 RESID 12 (E): HA 3.857 3.857 4.001 -0.144 RESID 12 (E): C 179.021 179.021 178.893 0.128 RESID 12 (E): CA 59.900 59.900 59.310 0.590 RESID 12 (E): CB 32.276 32.276 29.409 2.867 RESID 12 (E): H 7.952 7.952 7.806 0.146 RESID 13 (E): N 118.771 118.771 120.037 -1.266 RESID 13 (E): HA 3.928 3.928 3.992 -0.064 RESID 13 (E): C 178.499 178.499 178.938 -0.439 RESID 13 (E): CA 61.052 61.052 59.251 1.801 RESID 13 (E): CB 29.552 29.552 29.467 0.085 RESID 13 (E): H 8.446 8.446 7.619 0.827 RESID 14 (A): N 120.274 120.274 121.109 -0.835 RESID 14 (A): HA 4.095 4.095 4.043 0.052 RESID 14 (A): C 180.719 180.719 179.520 1.199 RESID 14 (A): CA 55.053 55.053 54.899 0.154 RESID 14 (A): CB 18.019 18.019 18.114 -0.095 RESID 14 (A): H 8.434 8.434 8.300 0.134 RESID 15 (A): N 122.356 122.356 121.584 0.772 RESID 15 (A): HA 4.381 4.381 2.990 1.391 RESID 15 (A): C 178.553 178.553 178.788 -0.235 RESID 15 (A): CA 54.786 54.786 54.360 0.426 RESID 15 (A): CB 18.779 18.779 18.161 0.618 RESID 15 (A): H 7.900 7.900 7.797 0.103 RESID 16 (L): N 118.626 118.626 119.563 -0.937 RESID 16 (L): HA 3.921 3.921 3.910 0.011 RESID 16 (L): C 177.536 177.536 178.552 -1.016 RESID 16 (L): CA 58.384 58.384 58.087 0.297 RESID 16 (L): CB 42.189 42.189 42.086 0.103 RESID 16 (L): H 8.182 8.182 7.605 0.577 RESID 17 (K): N 117.009 117.009 119.081 -2.072 RESID 17 (K): HA 3.906 3.906 3.943 -0.037 RESID 17 (K): C 178.796 178.796 178.889 -0.093 RESID 17 (K): CA 60.496 60.496 59.778 0.718 RESID 17 (K): CB 32.720 32.720 31.880 0.840 RESID 17 (K): H 8.029 8.029 8.047 -0.018 RESID 18 (A): N 121.422 121.422 120.657 0.765 RESID 18 (A): HA 4.021 4.021 4.117 -0.096 RESID 18 (A): C 180.627 180.627 179.849 0.778 RESID 18 (A): CA 54.752 54.752 55.103 -0.351 RESID 18 (A): CB 18.405 18.405 18.160 0.245 RESID 18 (A): H 8.174 8.174 7.986 0.188 RESID 19 (G): N 110.862 110.862 106.944 3.918 RESID 19 (G): C 174.803 174.803 176.116 -1.313 RESID 19 (G): CA 47.190 47.190 46.973 0.217 RESID 19 (G): H 8.503 8.503 7.547 0.956 RESID 20 (V): N 123.677 123.677 122.839 0.838 RESID 20 (V): HA 3.166 3.166 3.811 -0.645 RESID 20 (V): C 179.632 179.632 177.644 1.988 RESID 20 (V): CA 65.603 65.603 66.329 -0.726 RESID 20 (V): CB 30.946 30.946 31.996 -1.050 RESID 20 (V): H 8.106 8.106 7.854 0.252 RESID 21 (L): N 122.348 122.348 117.835 4.513 RESID 21 (L): HA 3.894 3.894 4.064 -0.170 RESID 21 (L): C 178.085 178.085 178.555 -0.470 RESID 21 (L): CA 58.028 58.028 57.261 0.766 RESID 21 (L): CB 41.401 41.401 42.105 -0.704 RESID 21 (L): H 7.817 7.817 7.500 0.317 RESID 22 (K): N 117.663 117.663 118.150 -0.487 RESID 22 (K): HA 3.837 3.837 4.032 -0.195 RESID 22 (K): C 177.740 177.740 178.386 -0.646 RESID 22 (K): CA 59.206 59.206 58.657 0.549 RESID 22 (K): CB 35.176 35.176 32.332 2.844 RESID 22 (K): H 7.520 7.520 7.917 -0.397 RESID 23 (H): N 113.904 113.904 113.434 0.470 RESID 23 (H): HA 4.625 4.625 4.636 -0.011 RESID 23 (H): C 176.122 176.122 175.589 0.533 RESID 23 (H): CA 57.211 57.211 57.038 0.173 RESID 23 (H): CB 33.414 33.414 32.966 0.448 RESID 23 (H): H 8.311 8.311 7.850 0.461 RESID 24 (G): N 110.098 110.098 106.448 3.650 RESID 24 (G): C 173.041 173.041 172.730 0.311 RESID 24 (G): CA 43.563 43.563 45.123 -1.560 RESID 24 (G): H 8.158 8.158 7.620 0.538 RESID 25 (T): N 108.590 108.590 112.255 -3.665 RESID 25 (T): HA 3.123 3.123 4.089 -0.966 RESID 25 (T): C 174.866 174.866 175.224 -0.358 RESID 25 (T): CA 61.992 61.992 62.053 -0.061 RESID 25 (T): CB 69.110 69.110 69.980 -0.870 RESID 25 (T): H 7.826 7.826 8.261 -0.435 RESID 26 (G): N 106.794 106.794 109.130 -2.336 RESID 26 (G): C 173.988 173.988 174.320 -0.332 RESID 26 (G): CA 45.639 45.639 45.586 0.053 RESID 26 (G): H 5.553 5.553 7.528 -1.975 RESID 27 (K): N 122.617 122.617 119.309 3.308 RESID 27 (K): HA 4.499 4.499 3.998 0.501 RESID 27 (K): C 176.586 176.586 176.782 -0.196 RESID 27 (K): CA 53.590 53.590 54.575 -0.985 RESID 27 (K): CB 30.298 30.298 30.664 -0.366 RESID 27 (K): H 7.025 7.025 7.567 -0.542 RESID 28 (W): N 119.816 119.816 120.369 -0.553 RESID 28 (W): HA 4.130 4.130 4.225 -0.095 RESID 28 (W): C 178.012 178.012 177.263 0.749 RESID 28 (W): CA 58.414 58.414 60.483 -2.069 RESID 28 (W): CB 30.008 30.008 28.136 1.872 RESID 28 (W): H 6.384 6.384 7.005 -0.621 RESID 29 (R): N 115.616 115.616 119.818 -4.202 RESID 29 (R): HA 3.963 3.963 4.054 -0.091 RESID 29 (R): C 178.821 178.821 178.624 0.197 RESID 29 (R): CA 59.381 59.381 59.899 -0.518 RESID 29 (R): CB 29.366 29.366 29.502 -0.136 RESID 29 (R): H 8.465 8.465 7.814 0.651 RESID 30 (T): N 118.439 118.439 116.469 1.970 RESID 30 (T): HA 3.594 3.594 3.969 -0.375 RESID 30 (T): C 176.351 176.351 176.829 -0.478 RESID 30 (T): CA 66.347 66.347 66.423 -0.076 RESID 30 (T): CB 68.157 68.157 68.480 -0.323 RESID 30 (T): H 7.451 7.451 7.658 -0.207 RESID 31 (I): N 121.530 121.530 121.875 -0.345 RESID 31 (I): HA 3.403 3.403 3.813 -0.410 RESID 31 (I): C 176.326 176.326 177.298 -0.972 RESID 31 (I): CA 66.885 66.885 65.639 1.246 RESID 31 (I): CB 38.320 38.320 37.920 0.400 RESID 31 (I): H 7.551 7.551 8.255 -0.704 RESID 32 (L): N 113.721 113.721 117.876 -4.155 RESID 32 (L): HA 3.871 3.871 4.208 -0.337 RESID 32 (L): C 177.633 177.633 178.526 -0.893 RESID 32 (L): CA 56.846 56.846 56.887 -0.041 RESID 32 (L): CB 42.246 42.246 42.733 -0.487 RESID 32 (L): H 7.317 7.317 8.169 -0.852 RESID 33 (S): N 110.515 110.515 112.960 -2.445 RESID 33 (S): HA 4.442 4.442 4.318 0.124 RESID 33 (S): C 173.479 173.479 174.527 -1.048 RESID 33 (S): CA 58.210 58.210 59.709 -1.499 RESID 33 (S): CB 64.194 64.194 63.692 0.502 RESID 33 (S): H 7.389 7.389 7.806 -0.416 RESID 34 (D): N 125.920 125.920 122.475 3.445 RESID 34 (D): HA 4.617 4.617 4.617 0.000 RESID 34 (D): C 178.020 178.020 177.495 0.525 RESID 34 (D): CA 53.652 53.652 54.220 -0.568 RESID 34 (D): CB 42.056 42.056 41.390 0.666 RESID 34 (D): H 7.426 7.426 7.876 -0.450 RESID 35 (T): N 122.180 122.180 123.107 -0.927 RESID 35 (T): HA 4.223 4.223 3.970 0.253 RESID 35 (T): C 175.997 175.997 175.892 0.105 RESID 35 (T): CA 64.686 64.686 65.975 -1.289 RESID 35 (T): CB 68.728 68.728 68.622 0.106 RESID 35 (T): H 8.689 8.689 8.646 0.043 RESID 36 (E): N 122.403 122.403 120.561 1.842 RESID 36 (E): HA 3.698 3.698 3.967 -0.269 RESID 36 (E): C 177.497 177.497 176.910 0.587 RESID 36 (E): CA 59.317 59.317 58.348 0.969 RESID 36 (E): CB 29.107 29.107 29.538 -0.431 RESID 36 (E): H 8.818 8.818 7.723 1.095 RESID 37 (F): N 114.348 114.348 115.602 -1.254 RESID 37 (F): HA 4.857 4.857 4.822 0.035 RESID 37 (F): C 177.191 177.191 174.803 2.388 RESID 37 (F): CA 56.463 56.463 56.448 0.015 RESID 37 (F): CB 41.086 41.086 39.696 1.390 RESID 37 (F): H 7.477 7.477 8.071 -0.594 RESID 38 (S): N 114.722 114.722 117.146 -2.424 RESID 38 (S): HA 3.822 3.822 4.582 -0.760 RESID 38 (S): C 176.516 176.516 175.852 0.664 RESID 38 (S): CA 61.996 61.996 60.548 1.448 RESID 38 (S): CB 62.761 62.761 63.747 -0.986 RESID 38 (S): H 8.546 8.546 7.660 0.886 RESID 39 (L): N 121.277 121.277 121.206 0.071 RESID 39 (L): HA 4.213 4.213 4.091 0.122 RESID 39 (L): C 179.777 179.777 178.116 1.661 RESID 39 (L): CA 57.171 57.171 57.804 -0.633 RESID 39 (L): CB 41.340 41.340 42.212 -0.872 RESID 39 (L): H 8.115 8.115 7.541 0.574 RESID 40 (I): N 120.137 120.137 115.765 4.372 RESID 40 (I): HA 3.701 3.701 4.020 -0.319 RESID 40 (I): C 178.413 178.413 176.394 2.019 RESID 40 (I): CA 63.624 63.624 62.914 0.710 RESID 40 (I): CB 38.778 38.778 38.148 0.630 RESID 40 (I): H 7.525 7.525 8.042 -0.517 RESID 41 (L): N 117.023 117.023 116.612 0.411 RESID 41 (L): HA 4.406 4.406 4.699 -0.293 RESID 41 (L): C 176.196 176.196 175.972 0.224 RESID 41 (L): CA 54.256 54.256 53.463 0.793 RESID 41 (L): CB 41.891 41.891 40.892 0.999 RESID 41 (L): H 7.608 7.608 7.306 0.302 RESID 42 (K): N 116.369 116.369 117.420 -1.051 RESID 42 (K): HA 4.050 4.050 4.299 -0.249 RESID 42 (K): C 177.139 177.139 177.359 -0.220 RESID 42 (K): CA 59.111 59.111 57.500 1.611 RESID 42 (K): CB 32.553 32.553 32.476 0.077 RESID 42 (K): H 6.645 6.645 7.659 -1.014 RESID 43 (S): N 115.061 115.061 114.891 0.170 RESID 43 (S): HA 4.407 4.407 4.262 0.145 RESID 43 (S): C 173.754 173.754 174.590 -0.836 RESID 43 (S): CA 58.850 58.850 60.235 -1.385 RESID 43 (S): CB 63.117 63.117 63.496 -0.379 RESID 43 (S): H 8.443 8.443 8.568 -0.125 RESID 44 (R): N 119.658 119.658 119.900 -0.242 RESID 44 (R): HA 4.674 4.674 4.660 0.014 RESID 44 (R): C 174.410 174.410 174.595 -0.185 RESID 44 (R): CA 52.244 52.244 54.164 -1.920 RESID 44 (R): CB 31.309 31.309 31.756 -0.447 RESID 44 (R): H 8.036 8.036 7.852 0.184 RESID 45 (S): N 116.676 116.676 113.054 3.622 RESID 45 (S): HA 4.764 4.764 4.741 0.023 RESID 45 (S): C 175.294 175.294 175.463 -0.169 RESID 45 (S): CA 55.857 55.857 55.893 -0.036 RESID 45 (S): CB 66.828 66.828 65.377 1.451 RESID 45 (S): H 9.180 9.180 8.276 0.904 RESID 46 (N): N 118.004 118.004 120.961 -2.957 RESID 46 (N): HA 3.954 3.954 4.509 -0.555 RESID 46 (N): C 176.356 176.356 177.210 -0.854 RESID 46 (N): CA 57.734 57.734 56.331 1.403 RESID 46 (N): CB 36.901 36.901 37.698 -0.797 RESID 46 (N): H 9.005 9.005 8.829 0.176 RESID 47 (V): N 119.294 119.294 119.914 -0.620 RESID 47 (V): HA 3.422 3.422 3.585 -0.163 RESID 47 (V): C 176.899 176.899 177.345 -0.446 RESID 47 (V): CA 65.439 65.439 65.707 -0.268 RESID 47 (V): CB 31.863 31.863 31.760 0.103 RESID 47 (V): H 7.329 7.329 8.002 -0.673 RESID 48 (D): N 120.297 120.297 119.812 0.485 RESID 48 (D): HA 4.358 4.358 4.500 -0.142 RESID 48 (D): C 179.879 179.879 178.688 1.191 RESID 48 (D): CA 57.162 57.162 57.246 -0.084 RESID 48 (D): CB 41.040 41.040 40.762 0.278 RESID 48 (D): H 7.597 7.597 7.846 -0.249 RESID 49 (L): N 119.624 119.624 120.635 -1.011 RESID 49 (L): HA 3.824 3.824 4.049 -0.225 RESID 49 (L): C 176.207 176.207 178.699 -2.492 RESID 49 (L): CA 59.202 59.202 58.313 0.889 RESID 49 (L): CB 41.113 41.113 41.679 -0.566 RESID 49 (L): H 7.835 7.835 7.798 0.037 RESID 50 (K): N 119.306 119.306 117.716 1.590 RESID 50 (K): HA 2.427 2.427 4.079 -1.652 RESID 50 (K): C 178.745 178.745 178.473 0.272 RESID 50 (K): CA 59.310 59.310 59.386 -0.076 RESID 50 (K): CB 31.906 31.906 31.375 0.531 RESID 50 (K): H 6.788 6.788 8.182 -1.394 RESID 51 (D): N 118.721 118.721 120.791 -2.070 RESID 51 (D): HA 4.167 4.167 4.332 -0.165 RESID 51 (D): C 178.461 178.461 178.206 0.255 RESID 51 (D): CA 56.852 56.852 57.520 -0.668 RESID 51 (D): CB 40.475 40.475 40.874 -0.399 RESID 51 (D): H 8.203 8.203 7.783 0.420 RESID 52 (K): N 121.009 121.009 119.218 1.791 RESID 52 (K): HA 3.776 3.776 3.975 -0.199 RESID 52 (K): C 178.328 178.328 178.888 -0.560 RESID 52 (K): CA 56.841 56.841 59.340 -2.499 RESID 52 (K): CB 31.473 31.473 32.128 -0.655 RESID 52 (K): H 7.842 7.842 7.959 -0.117 RESID 53 (W): N 119.577 119.577 120.869 -1.292 RESID 53 (W): HA 4.121 4.121 4.246 -0.125 RESID 53 (W): C 178.056 178.056 178.277 -0.221 RESID 53 (W): CA 59.505 59.505 60.919 -1.414 RESID 53 (W): CB 30.004 30.004 29.587 0.417 RESID 53 (W): H 8.469 8.469 7.809 0.660 RESID 54 (R): N 117.607 117.607 119.598 -1.991 RESID 54 (R): HA 3.721 3.721 3.600 0.121 RESID 54 (R): C 177.399 177.399 177.935 -0.536 RESID 54 (R): CA 59.030 59.030 59.519 -0.489 RESID 54 (R): CB 29.401 29.401 29.897 -0.496 RESID 54 (R): H 7.527 7.527 8.356 -0.829 RESID 55 (N): N 115.552 115.552 118.121 -2.569 RESID 55 (N): HA 4.387 4.387 4.386 0.001 RESID 55 (N): C 176.869 176.869 177.915 -1.046 RESID 55 (N): CA 55.320 55.320 56.304 -0.984 RESID 55 (N): CB 39.679 39.679 38.268 1.411 RESID 55 (N): H 7.242 7.242 8.203 -0.961 RESID 56 (I): N 117.285 117.285 116.929 0.356 RESID 56 (I): HA 3.768 3.768 3.841 -0.073 RESID 56 (I): C 176.781 176.781 176.299 0.482 RESID 56 (I): CA 62.932 62.932 63.752 -0.820 RESID 56 (I): CB 38.341 38.341 38.144 0.197 RESID 56 (I): H 7.760 7.760 7.549 0.211 RESID 57 (S): N 116.184 116.184 113.923 2.261 RESID 57 (S): HA 3.676 3.676 4.076 -0.400 RESID 57 (S): C 174.964 174.964 176.407 -1.443 RESID 57 (S): CA 59.435 59.435 60.625 -1.190 RESID 57 (S): CB 63.062 63.062 62.509 0.553 RESID 57 (S): H 7.635 7.635 6.922 0.713 RESID 58 (V): N 119.671 119.671 121.521 -1.850 RESID 58 (V): HA 3.959 3.959 3.715 0.244 RESID 58 (V): C 176.787 176.787 177.305 -0.518 RESID 58 (V): CA 63.249 63.249 65.121 -1.872 RESID 58 (V): CB 31.964 31.964 31.708 0.256 RESID 58 (V): H 7.454 7.454 8.106 -0.652 RESID 59 (T): N 114.912 114.912 113.199 1.713 RESID 59 (T): HA 3.924 3.924 4.425 -0.501 RESID 59 (T): C 174.839 174.839 173.215 1.624 RESID 59 (T): CA 62.616 62.616 60.595 2.021 RESID 59 (T): CB 69.358 69.358 67.576 1.782 RESID 59 (T): H 7.681 7.681 7.590 0.091 RESID 60 (A): N 124.969 124.969 127.392 -2.423 RESID 60 (A): HA 4.094 4.094 4.562 -0.468 RESID 60 (A): C 177.636 177.636 177.941 -0.305 RESID 60 (A): CA 52.909 52.909 53.084 -0.175 RESID 60 (A): CB 18.757 18.757 19.841 -1.084 RESID 60 (A): H 7.939 7.939 7.857 0.082 RESID 61 (L): N 119.572 119.572 113.750 5.822 RESID 61 (L): HA 4.150 4.150 4.682 -0.532 RESID 61 (L): C 177.260 177.260 176.625 0.635 RESID 61 (L): CA 55.183 55.183 53.097 2.086 RESID 61 (L): CB 41.901 41.901 41.273 0.628 RESID 61 (L): H 7.812 7.812 7.695 0.117 RESID 62 (W): N 120.635 120.635 122.060 -1.425 RESID 62 (W): HA 4.617 4.617 4.418 0.199 RESID 62 (W): C 176.752 176.752 176.604 0.148 RESID 62 (W): CA 57.262 57.262 57.904 -0.642 RESID 62 (W): CB 29.579 29.579 28.820 0.760 RESID 62 (W): H 7.851 7.851 7.971 -0.120 RESID 63 (G): N 110.695 110.695 113.118 -2.423 RESID 63 (G): C 173.238 173.238 175.049 -1.811 RESID 63 (G): CA 45.357 45.357 44.712 0.644 RESID 63 (G): H 8.132 8.132 8.496 -0.364 N HA C CA CB H RESID 3 (A): 1.867 -0.142 ----- -0.972 -2.079 -0.141 RESID 4 (P): ----- -0.025 0.400 -0.877 -0.171 ----- RESID 5 (K): 2.476 -0.416 0.631 0.206 -0.177 0.639 RESID 6 (Q): -2.863 -0.028 1.018 -2.096 0.210 -0.244 RESID 7 (K): 8.165 0.000 1.115 0.564 0.132 0.361 RESID 8 (W): 5.714 -0.293 2.008 1.739 -2.426 1.352 RESID 9 (T): 5.557 -0.205 ----- 0.218 -2.000 0.661 RESID 10 (P): ----- -0.544 1.380 0.809 -0.474 ----- RESID 11 (E): -0.476 -0.008 1.215 0.663 -0.534 -0.081 RESID 12 (E): 2.739 -0.144 0.128 0.590 2.867 0.146 RESID 13 (E): -1.266 -0.064 -0.439 1.801 0.085 0.827 RESID 14 (A): -0.835 0.052 1.199 0.154 -0.095 0.134 RESID 15 (A): 0.772 1.391 -0.235 0.426 0.618 0.103 RESID 16 (L): -0.937 0.011 -1.016 0.297 0.103 0.577 RESID 17 (K): -2.072 -0.037 -0.093 0.718 0.840 -0.018 RESID 18 (A): 0.765 -0.096 0.778 -0.351 0.245 0.188 RESID 19 (G): 3.918 ----- -1.313 0.217 ----- 0.956 RESID 20 (V): 0.838 -0.645 1.988 -0.726 -1.050 0.252 RESID 21 (L): 4.513 -0.170 -0.470 0.766 -0.704 0.317 RESID 22 (K): -0.487 -0.195 -0.646 0.549 2.844 -0.397 RESID 23 (H): 0.470 -0.011 0.533 0.173 0.448 0.461 RESID 24 (G): 3.650 ----- 0.311 -1.560 ----- 0.538 RESID 25 (T): -3.665 -0.966 -0.358 -0.061 -0.870 -0.435 RESID 26 (G): -2.336 ----- -0.332 0.053 ----- -1.975 RESID 27 (K): 3.308 0.501 -0.196 -0.985 -0.366 -0.542 RESID 28 (W): -0.553 -0.095 0.749 -2.069 1.872 -0.621 RESID 29 (R): -4.202 -0.091 0.197 -0.518 -0.136 0.651 RESID 30 (T): 1.970 -0.375 -0.478 -0.076 -0.323 -0.207 RESID 31 (I): -0.345 -0.410 -0.972 1.246 0.400 -0.704 RESID 32 (L): -4.155 -0.337 -0.893 -0.041 -0.487 -0.852 RESID 33 (S): -2.445 0.124 -1.048 -1.499 0.502 -0.416 RESID 34 (D): 3.445 0.000 0.525 -0.568 0.666 -0.450 RESID 35 (T): -0.927 0.253 0.105 -1.289 0.106 0.043 RESID 36 (E): 1.842 -0.269 0.587 0.969 -0.431 1.095 RESID 37 (F): -1.254 0.035 2.388 0.015 1.390 -0.594 RESID 38 (S): -2.424 -0.760 0.664 1.448 -0.986 0.886 RESID 39 (L): 0.071 0.122 1.661 -0.633 -0.872 0.574 RESID 40 (I): 4.372 -0.319 2.019 0.710 0.630 -0.517 RESID 41 (L): 0.411 -0.293 0.224 0.793 0.999 0.302 RESID 42 (K): -1.051 -0.249 -0.220 1.611 0.077 -1.014 RESID 43 (S): 0.170 0.145 -0.836 -1.385 -0.379 -0.125 RESID 44 (R): -0.242 0.014 -0.185 -1.920 -0.447 0.184 RESID 45 (S): 3.622 0.023 -0.169 -0.036 1.451 0.904 RESID 46 (N): -2.957 -0.555 -0.854 1.403 -0.797 0.176 RESID 47 (V): -0.620 -0.163 -0.446 -0.268 0.103 -0.673 RESID 48 (D): 0.485 -0.142 1.191 -0.084 0.278 -0.249 RESID 49 (L): -1.011 -0.225 -2.492 0.889 -0.566 0.037 RESID 50 (K): 1.590 -1.652 0.272 -0.076 0.531 -1.394 RESID 51 (D): -2.070 -0.165 0.255 -0.668 -0.399 0.420 RESID 52 (K): 1.791 -0.199 -0.560 -2.499 -0.655 -0.117 RESID 53 (W): -1.292 -0.125 -0.221 -1.414 0.417 0.660 RESID 54 (R): -1.991 0.121 -0.536 -0.489 -0.496 -0.829 RESID 55 (N): -2.569 0.001 -1.046 -0.984 1.411 -0.961 RESID 56 (I): 0.356 -0.073 0.482 -0.820 0.197 0.211 RESID 57 (S): 2.261 -0.400 -1.443 -1.190 0.553 0.713 RESID 58 (V): -1.850 0.244 -0.518 -1.872 0.256 -0.652 RESID 59 (T): 1.713 -0.501 1.624 2.021 1.782 0.091 RESID 60 (A): -2.423 -0.468 -0.305 -0.175 -1.084 0.082 RESID 61 (L): 5.822 -0.532 0.635 2.086 0.628 0.117 RESID 62 (W): -1.425 0.199 0.148 -0.642 0.760 -0.120 RESID 63 (G): -2.423 ----- -1.811 0.644 ----- -0.364 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 60 Average Difference: -0.360 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 67 Average Difference: 0.141 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 60 Average Difference: -0.103 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 62 Average Difference: 0.076 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 57 Average Difference: -0.077 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 60 Average Difference: -0.000 +/- 0.629 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.383 0.159 RESID 2 (G): C 173.237 173.237 173.284 -0.047 RESID 2 (G): CA 44.918 44.918 45.011 -0.094 RESID 2 (G): H 8.335 8.335 9.041 -0.706 RESID 3 (A): N 124.917 124.917 122.205 2.712 RESID 3 (A): HA 4.513 4.513 4.636 -0.123 RESID 3 (A): CA 50.370 50.370 51.199 -0.829 RESID 3 (A): CB 18.052 18.052 19.249 -1.197 RESID 3 (A): H 8.069 8.069 8.235 -0.166 RESID 4 (P): HA 4.341 4.341 4.466 -0.125 RESID 4 (P): C 177.068 177.068 176.818 0.250 RESID 4 (P): CA 63.007 63.007 62.434 0.572 RESID 4 (P): CB 32.015 32.015 32.113 -0.098 RESID 5 (K): N 121.494 121.494 116.336 5.158 RESID 5 (K): HA 4.180 4.180 4.045 0.135 RESID 5 (K): C 176.697 176.697 176.453 0.244 RESID 5 (K): CA 56.140 56.140 57.240 -1.100 RESID 5 (K): CB 32.871 32.871 30.476 2.395 RESID 5 (K): H 8.376 8.376 8.668 -0.292 RESID 6 (Q): N 121.572 121.572 117.866 3.706 RESID 6 (Q): HA 4.230 4.230 4.330 -0.100 RESID 6 (Q): C 176.847 176.847 175.777 1.070 RESID 6 (Q): CA 55.634 55.634 56.656 -1.022 RESID 6 (Q): CB 29.290 29.290 29.739 -0.449 RESID 6 (Q): H 8.438 8.438 8.455 -0.017 RESID 7 (K): N 125.757 125.757 119.154 6.603 RESID 7 (K): HA 4.259 4.259 4.360 -0.101 RESID 7 (K): C 176.770 176.770 175.315 1.455 RESID 7 (K): CA 56.899 56.899 55.187 1.712 RESID 7 (K): CB 32.782 32.782 32.822 -0.040 RESID 7 (K): H 8.500 8.500 7.709 0.791 RESID 8 (W): N 125.581 125.581 121.082 4.499 RESID 8 (W): HA 4.504 4.504 4.562 -0.058 RESID 8 (W): C 177.459 177.459 176.163 1.296 RESID 8 (W): CA 57.777 57.777 57.386 0.391 RESID 8 (W): CB 28.836 28.836 29.603 -0.767 RESID 8 (W): H 8.959 8.959 7.860 1.099 RESID 9 (T): N 115.986 115.986 110.504 5.482 RESID 9 (T): HA 4.759 4.759 4.801 -0.042 RESID 9 (T): CA 59.565 59.565 59.159 0.406 RESID 9 (T): CB 68.786 68.786 70.504 -1.718 RESID 9 (T): H 9.105 9.105 8.344 0.761 RESID 10 (P): HA 4.369 4.369 4.534 -0.165 RESID 10 (P): C 180.115 180.115 178.869 1.246 RESID 10 (P): CA 65.387 65.387 65.068 0.319 RESID 10 (P): CB 31.739 31.739 32.267 -0.528 RESID 11 (E): N 118.329 118.329 118.938 -0.609 RESID 11 (E): HA 4.065 4.065 4.034 0.031 RESID 11 (E): C 180.122 180.122 178.842 1.280 RESID 11 (E): CA 60.640 60.640 60.299 0.341 RESID 11 (E): CB 28.680 28.680 29.413 -0.733 RESID 11 (E): H 9.009 9.009 9.061 -0.052 RESID 12 (E): N 121.178 121.178 118.571 2.607 RESID 12 (E): HA 3.857 3.857 4.016 -0.159 RESID 12 (E): C 179.021 179.021 178.972 0.049 RESID 12 (E): CA 59.900 59.900 59.415 0.485 RESID 12 (E): CB 32.276 32.276 29.387 2.889 RESID 12 (E): H 7.952 7.952 8.017 -0.065 RESID 13 (E): N 118.771 118.771 119.316 -0.545 RESID 13 (E): HA 3.928 3.928 4.046 -0.118 RESID 13 (E): C 178.499 178.499 178.984 -0.485 RESID 13 (E): CA 61.052 61.052 59.322 1.730 RESID 13 (E): CB 29.552 29.552 29.472 0.080 RESID 13 (E): H 8.446 8.446 7.633 0.813 RESID 14 (A): N 120.274 120.274 121.076 -0.802 RESID 14 (A): HA 4.095 4.095 4.143 -0.048 RESID 14 (A): C 180.719 180.719 179.734 0.985 RESID 14 (A): CA 55.053 55.053 54.950 0.103 RESID 14 (A): CB 18.019 18.019 18.263 -0.244 RESID 14 (A): H 8.434 8.434 8.291 0.143 RESID 15 (A): N 122.356 122.356 121.948 0.408 RESID 15 (A): HA 4.381 4.381 4.191 0.190 RESID 15 (A): C 178.553 178.553 179.306 -0.753 RESID 15 (A): CA 54.786 54.786 54.818 -0.032 RESID 15 (A): CB 18.779 18.779 18.374 0.405 RESID 15 (A): H 7.900 7.900 7.927 -0.027 RESID 16 (L): N 118.626 118.626 119.773 -1.147 RESID 16 (L): HA 3.921 3.921 3.859 0.062 RESID 16 (L): C 177.536 177.536 178.611 -1.075 RESID 16 (L): CA 58.384 58.384 58.292 0.092 RESID 16 (L): CB 42.189 42.189 42.055 0.134 RESID 16 (L): H 8.182 8.182 8.129 0.053 RESID 17 (K): N 117.009 117.009 118.598 -1.589 RESID 17 (K): HA 3.906 3.906 3.804 0.102 RESID 17 (K): C 178.796 178.796 178.731 0.065 RESID 17 (K): CA 60.496 60.496 59.525 0.971 RESID 17 (K): CB 32.720 32.720 31.872 0.848 RESID 17 (K): H 8.029 8.029 7.737 0.292 RESID 18 (A): N 121.422 121.422 119.986 1.436 RESID 18 (A): HA 4.021 4.021 4.030 -0.009 RESID 18 (A): C 180.627 180.627 179.539 1.088 RESID 18 (A): CA 54.752 54.752 54.689 0.063 RESID 18 (A): CB 18.405 18.405 17.873 0.532 RESID 18 (A): H 8.174 8.174 7.804 0.370 RESID 19 (G): N 110.862 110.862 106.899 3.963 RESID 19 (G): C 174.803 174.803 175.913 -1.110 RESID 19 (G): CA 47.190 47.190 46.654 0.536 RESID 19 (G): H 8.503 8.503 7.318 1.185 RESID 20 (V): N 123.677 123.677 122.812 0.865 RESID 20 (V): HA 3.166 3.166 3.490 -0.324 RESID 20 (V): C 179.632 179.632 177.480 2.152 RESID 20 (V): CA 65.603 65.603 65.899 -0.296 RESID 20 (V): CB 30.946 30.946 31.423 -0.477 RESID 20 (V): H 8.106 8.106 7.396 0.710 RESID 21 (L): N 122.348 122.348 118.382 3.966 RESID 21 (L): HA 3.894 3.894 3.939 -0.045 RESID 21 (L): C 178.085 178.085 178.433 -0.348 RESID 21 (L): CA 58.028 58.028 57.219 0.809 RESID 21 (L): CB 41.401 41.401 41.863 -0.462 RESID 21 (L): H 7.817 7.817 7.458 0.359 RESID 22 (K): N 117.663 117.663 117.951 -0.288 RESID 22 (K): HA 3.837 3.837 3.970 -0.133 RESID 22 (K): C 177.740 177.740 178.060 -0.320 RESID 22 (K): CA 59.206 59.206 58.682 0.524 RESID 22 (K): CB 35.176 35.176 32.250 2.926 RESID 22 (K): H 7.520 7.520 7.459 0.061 RESID 23 (H): N 113.904 113.904 114.412 -0.508 RESID 23 (H): HA 4.625 4.625 4.634 -0.009 RESID 23 (H): C 176.122 176.122 175.054 1.068 RESID 23 (H): CA 57.211 57.211 55.947 1.264 RESID 23 (H): CB 33.414 33.414 33.178 0.236 RESID 23 (H): H 8.311 8.311 7.593 0.718 RESID 24 (G): N 110.098 110.098 108.320 1.778 RESID 24 (G): C 173.041 173.041 172.246 0.795 RESID 24 (G): CA 43.563 43.563 44.968 -1.405 RESID 24 (G): H 8.158 8.158 7.339 0.819 RESID 25 (T): N 108.590 108.590 115.231 -6.641 RESID 25 (T): HA 3.123 3.123 3.684 -0.561 RESID 25 (T): C 174.866 174.866 175.631 -0.765 RESID 25 (T): CA 61.992 61.992 63.681 -1.689 RESID 25 (T): CB 69.110 69.110 68.963 0.147 RESID 25 (T): H 7.826 7.826 8.247 -0.421 RESID 26 (G): N 106.794 106.794 115.135 -8.341 RESID 26 (G): C 173.988 173.988 174.639 -0.651 RESID 26 (G): CA 45.639 45.639 44.963 0.676 RESID 26 (G): H 5.553 5.553 8.374 -2.821 RESID 27 (K): N 122.617 122.617 121.577 1.040 RESID 27 (K): HA 4.499 4.499 4.141 0.358 RESID 27 (K): C 176.586 176.586 176.385 0.201 RESID 27 (K): CA 53.590 53.590 54.499 -0.909 RESID 27 (K): CB 30.298 30.298 30.328 -0.030 RESID 27 (K): H 7.025 7.025 7.513 -0.488 RESID 28 (W): N 119.816 119.816 121.283 -1.467 RESID 28 (W): HA 4.130 4.130 4.207 -0.077 RESID 28 (W): C 178.012 178.012 177.742 0.270 RESID 28 (W): CA 58.414 58.414 60.938 -2.524 RESID 28 (W): CB 30.008 30.008 28.186 1.822 RESID 28 (W): H 6.384 6.384 7.114 -0.730 RESID 29 (R): N 115.616 115.616 119.015 -3.399 RESID 29 (R): HA 3.963 3.963 4.185 -0.222 RESID 29 (R): C 178.821 178.821 178.392 0.429 RESID 29 (R): CA 59.381 59.381 59.086 0.295 RESID 29 (R): CB 29.366 29.366 29.160 0.206 RESID 29 (R): H 8.465 8.465 7.968 0.497 RESID 30 (T): N 118.439 118.439 117.219 1.220 RESID 30 (T): HA 3.594 3.594 4.054 -0.460 RESID 30 (T): C 176.351 176.351 176.699 -0.348 RESID 30 (T): CA 66.347 66.347 66.044 0.303 RESID 30 (T): CB 68.157 68.157 68.313 -0.156 RESID 30 (T): H 7.451 7.451 7.068 0.383 RESID 31 (I): N 121.530 121.530 121.735 -0.205 RESID 31 (I): HA 3.403 3.403 3.704 -0.301 RESID 31 (I): C 176.326 176.326 177.401 -1.075 RESID 31 (I): CA 66.885 66.885 65.292 1.593 RESID 31 (I): CB 38.320 38.320 37.738 0.582 RESID 31 (I): H 7.551 7.551 8.472 -0.921 RESID 32 (L): N 113.721 113.721 117.852 -4.131 RESID 32 (L): HA 3.871 3.871 4.236 -0.365 RESID 32 (L): C 177.633 177.633 178.078 -0.445 RESID 32 (L): CA 56.846 56.846 56.788 0.058 RESID 32 (L): CB 42.246 42.246 42.447 -0.201 RESID 32 (L): H 7.317 7.317 7.913 -0.596 RESID 33 (S): N 110.515 110.515 112.572 -2.057 RESID 33 (S): HA 4.442 4.442 4.334 0.108 RESID 33 (S): C 173.479 173.479 175.034 -1.555 RESID 33 (S): CA 58.210 58.210 59.485 -1.275 RESID 33 (S): CB 64.194 64.194 63.697 0.497 RESID 33 (S): H 7.389 7.389 7.510 -0.121 RESID 34 (D): N 125.920 125.920 122.786 3.134 RESID 34 (D): HA 4.617 4.617 4.641 -0.024 RESID 34 (D): C 178.020 178.020 177.534 0.486 RESID 34 (D): CA 53.652 53.652 54.382 -0.730 RESID 34 (D): CB 42.056 42.056 41.164 0.892 RESID 34 (D): H 7.426 7.426 8.052 -0.626 RESID 35 (T): N 122.180 122.180 123.138 -0.958 RESID 35 (T): HA 4.223 4.223 3.968 0.255 RESID 35 (T): C 175.997 175.997 176.220 -0.223 RESID 35 (T): CA 64.686 64.686 65.750 -1.064 RESID 35 (T): CB 68.728 68.728 68.724 0.004 RESID 35 (T): H 8.689 8.689 8.581 0.108 RESID 36 (E): N 122.403 122.403 121.319 1.084 RESID 36 (E): HA 3.698 3.698 3.947 -0.249 RESID 36 (E): C 177.497 177.497 176.885 0.612 RESID 36 (E): CA 59.317 59.317 58.749 0.568 RESID 36 (E): CB 29.107 29.107 29.662 -0.555 RESID 36 (E): H 8.818 8.818 8.429 0.389 RESID 37 (F): N 114.348 114.348 114.745 -0.397 RESID 37 (F): HA 4.857 4.857 4.889 -0.032 RESID 37 (F): C 177.191 177.191 175.169 2.022 RESID 37 (F): CA 56.463 56.463 56.823 -0.360 RESID 37 (F): CB 41.086 41.086 39.965 1.121 RESID 37 (F): H 7.477 7.477 8.010 -0.533 RESID 38 (S): N 114.722 114.722 116.247 -1.525 RESID 38 (S): HA 3.822 3.822 4.434 -0.612 RESID 38 (S): C 176.516 176.516 175.342 1.174 RESID 38 (S): CA 61.996 61.996 60.996 1.000 RESID 38 (S): CB 62.761 62.761 63.642 -0.881 RESID 38 (S): H 8.546 8.546 7.651 0.895 RESID 39 (L): N 121.277 121.277 120.399 0.878 RESID 39 (L): HA 4.213 4.213 4.108 0.105 RESID 39 (L): C 179.777 179.777 179.348 0.429 RESID 39 (L): CA 57.171 57.171 57.301 -0.130 RESID 39 (L): CB 41.340 41.340 41.625 -0.285 RESID 39 (L): H 8.115 8.115 7.541 0.574 RESID 40 (I): N 120.137 120.137 115.642 4.495 RESID 40 (I): HA 3.701 3.701 3.942 -0.241 RESID 40 (I): C 178.413 178.413 176.217 2.196 RESID 40 (I): CA 63.624 63.624 62.921 0.703 RESID 40 (I): CB 38.778 38.778 37.140 1.638 RESID 40 (I): H 7.525 7.525 8.133 -0.608 RESID 41 (L): N 117.023 117.023 114.613 2.410 RESID 41 (L): HA 4.406 4.406 4.710 -0.304 RESID 41 (L): C 176.196 176.196 176.106 0.090 RESID 41 (L): CA 54.256 54.256 53.148 1.108 RESID 41 (L): CB 41.891 41.891 40.940 0.951 RESID 41 (L): H 7.608 7.608 7.517 0.091 RESID 42 (K): N 116.369 116.369 119.042 -2.673 RESID 42 (K): HA 4.050 4.050 4.157 -0.107 RESID 42 (K): C 177.139 177.139 177.701 -0.562 RESID 42 (K): CA 59.111 59.111 58.572 0.539 RESID 42 (K): CB 32.553 32.553 32.460 0.093 RESID 42 (K): H 6.645 6.645 7.223 -0.578 RESID 43 (S): N 115.061 115.061 113.998 1.063 RESID 43 (S): HA 4.407 4.407 4.312 0.095 RESID 43 (S): C 173.754 173.754 174.440 -0.686 RESID 43 (S): CA 58.850 58.850 59.876 -1.026 RESID 43 (S): CB 63.117 63.117 63.507 -0.390 RESID 43 (S): H 8.443 8.443 8.607 -0.164 RESID 44 (R): N 119.658 119.658 119.305 0.353 RESID 44 (R): HA 4.674 4.674 4.553 0.121 RESID 44 (R): C 174.410 174.410 174.518 -0.108 RESID 44 (R): CA 52.244 52.244 55.364 -3.120 RESID 44 (R): CB 31.309 31.309 32.221 -0.912 RESID 44 (R): H 8.036 8.036 7.760 0.276 RESID 45 (S): N 116.676 116.676 113.704 2.972 RESID 45 (S): HA 4.764 4.764 4.761 0.003 RESID 45 (S): C 175.294 175.294 175.788 -0.494 RESID 45 (S): CA 55.857 55.857 55.787 0.070 RESID 45 (S): CB 66.828 66.828 65.162 1.666 RESID 45 (S): H 9.180 9.180 8.370 0.810 RESID 46 (N): N 118.004 118.004 119.872 -1.868 RESID 46 (N): HA 3.954 3.954 4.498 -0.544 RESID 46 (N): C 176.356 176.356 177.037 -0.681 RESID 46 (N): CA 57.734 57.734 56.064 1.670 RESID 46 (N): CB 36.901 36.901 37.748 -0.847 RESID 46 (N): H 9.005 9.005 8.827 0.178 RESID 47 (V): N 119.294 119.294 118.311 0.983 RESID 47 (V): HA 3.422 3.422 3.516 -0.094 RESID 47 (V): C 176.899 176.899 178.080 -1.181 RESID 47 (V): CA 65.439 65.439 66.172 -0.733 RESID 47 (V): CB 31.863 31.863 31.372 0.491 RESID 47 (V): H 7.329 7.329 7.950 -0.621 RESID 48 (D): N 120.297 120.297 119.921 0.376 RESID 48 (D): HA 4.358 4.358 4.506 -0.148 RESID 48 (D): C 179.879 179.879 178.546 1.333 RESID 48 (D): CA 57.162 57.162 57.377 -0.215 RESID 48 (D): CB 41.040 41.040 40.820 0.220 RESID 48 (D): H 7.597 7.597 7.846 -0.249 RESID 49 (L): N 119.624 119.624 120.420 -0.796 RESID 49 (L): HA 3.824 3.824 4.021 -0.197 RESID 49 (L): C 176.207 176.207 178.766 -2.559 RESID 49 (L): CA 59.202 59.202 58.420 0.782 RESID 49 (L): CB 41.113 41.113 41.574 -0.461 RESID 49 (L): H 7.835 7.835 7.629 0.206 RESID 50 (K): N 119.306 119.306 117.393 1.913 RESID 50 (K): HA 2.427 2.427 4.006 -1.579 RESID 50 (K): C 178.745 178.745 178.483 0.262 RESID 50 (K): CA 59.310 59.310 59.474 -0.164 RESID 50 (K): CB 31.906 31.906 31.574 0.332 RESID 50 (K): H 6.788 6.788 7.748 -0.960 RESID 51 (D): N 118.721 118.721 120.655 -1.934 RESID 51 (D): HA 4.167 4.167 4.358 -0.191 RESID 51 (D): C 178.461 178.461 178.375 0.086 RESID 51 (D): CA 56.852 56.852 57.044 -0.192 RESID 51 (D): CB 40.475 40.475 40.608 -0.133 RESID 51 (D): H 8.203 8.203 7.778 0.425 RESID 52 (K): N 121.009 121.009 119.507 1.502 RESID 52 (K): HA 3.776 3.776 4.029 -0.253 RESID 52 (K): C 178.328 178.328 178.840 -0.512 RESID 52 (K): CA 56.841 56.841 59.266 -2.425 RESID 52 (K): CB 31.473 31.473 32.202 -0.729 RESID 52 (K): H 7.842 7.842 8.187 -0.345 RESID 53 (W): N 119.577 119.577 120.486 -0.909 RESID 53 (W): HA 4.121 4.121 4.255 -0.134 RESID 53 (W): C 178.056 178.056 177.823 0.233 RESID 53 (W): CA 59.505 59.505 59.694 -0.188 RESID 53 (W): CB 30.004 30.004 29.573 0.431 RESID 53 (W): H 8.469 8.469 7.871 0.598 RESID 54 (R): N 117.607 117.607 119.981 -2.374 RESID 54 (R): HA 3.721 3.721 3.602 0.119 RESID 54 (R): C 177.399 177.399 177.857 -0.458 RESID 54 (R): CA 59.030 59.030 59.506 -0.476 RESID 54 (R): CB 29.401 29.401 29.829 -0.428 RESID 54 (R): H 7.527 7.527 7.928 -0.401 RESID 55 (N): N 115.552 115.552 118.224 -2.672 RESID 55 (N): HA 4.387 4.387 4.379 0.008 RESID 55 (N): C 176.869 176.869 177.943 -1.074 RESID 55 (N): CA 55.320 55.320 56.005 -0.685 RESID 55 (N): CB 39.679 39.679 38.100 1.579 RESID 55 (N): H 7.242 7.242 8.065 -0.823 RESID 56 (I): N 117.285 117.285 117.668 -0.383 RESID 56 (I): HA 3.768 3.768 3.860 -0.092 RESID 56 (I): C 176.781 176.781 176.086 0.695 RESID 56 (I): CA 62.932 62.932 63.572 -0.640 RESID 56 (I): CB 38.341 38.341 38.102 0.239 RESID 56 (I): H 7.760 7.760 7.556 0.204 RESID 57 (S): N 116.184 116.184 114.166 2.018 RESID 57 (S): HA 3.676 3.676 3.998 -0.322 RESID 57 (S): C 174.964 174.964 176.746 -1.782 RESID 57 (S): CA 59.435 59.435 60.557 -1.122 RESID 57 (S): CB 63.062 63.062 62.891 0.171 RESID 57 (S): H 7.635 7.635 6.889 0.746 RESID 58 (V): N 119.671 119.671 120.831 -1.160 RESID 58 (V): HA 3.959 3.959 3.712 0.247 RESID 58 (V): C 176.787 176.787 177.046 -0.259 RESID 58 (V): CA 63.249 63.249 65.209 -1.960 RESID 58 (V): CB 31.964 31.964 31.760 0.204 RESID 58 (V): H 7.454 7.454 8.170 -0.716 RESID 59 (T): N 114.912 114.912 113.936 0.976 RESID 59 (T): HA 3.924 3.924 4.376 -0.452 RESID 59 (T): C 174.839 174.839 173.183 1.656 RESID 59 (T): CA 62.616 62.616 61.096 1.520 RESID 59 (T): CB 69.358 69.358 67.459 1.899 RESID 59 (T): H 7.681 7.681 7.550 0.131 RESID 60 (A): N 124.969 124.969 127.762 -2.793 RESID 60 (A): HA 4.094 4.094 4.634 -0.540 RESID 60 (A): C 177.636 177.636 177.999 -0.363 RESID 60 (A): CA 52.909 52.909 53.116 -0.207 RESID 60 (A): CB 18.757 18.757 19.768 -1.011 RESID 60 (A): H 7.939 7.939 7.867 0.072 RESID 61 (L): N 119.572 119.572 114.733 4.839 RESID 61 (L): HA 4.150 4.150 4.725 -0.575 RESID 61 (L): C 177.260 177.260 177.974 -0.714 RESID 61 (L): CA 55.183 55.183 54.047 1.136 RESID 61 (L): CB 41.901 41.901 41.384 0.517 RESID 61 (L): H 7.812 7.812 7.898 -0.086 RESID 62 (W): N 120.635 120.635 122.277 -1.642 RESID 62 (W): HA 4.617 4.617 4.531 0.086 RESID 62 (W): C 176.752 176.752 175.815 0.937 RESID 62 (W): CA 57.262 57.262 56.994 0.268 RESID 62 (W): CB 29.579 29.579 29.306 0.273 RESID 62 (W): H 7.851 7.851 8.282 -0.431 RESID 63 (G): N 110.695 110.695 109.756 0.939 RESID 63 (G): C 173.238 173.238 172.821 0.417 RESID 63 (G): CA 45.357 45.357 44.627 0.730 RESID 63 (G): H 8.132 8.132 7.403 0.729 N HA C CA CB H RESID 3 (A): 2.712 -0.123 ----- -0.829 -1.197 -0.166 RESID 4 (P): ----- -0.125 0.250 0.572 -0.098 ----- RESID 5 (K): 5.158 0.135 0.244 -1.100 2.395 -0.292 RESID 6 (Q): 3.706 -0.100 1.070 -1.022 -0.449 -0.017 RESID 7 (K): 6.603 -0.101 1.455 1.712 -0.040 0.791 RESID 8 (W): 4.499 -0.058 1.296 0.391 -0.767 1.099 RESID 9 (T): 5.482 -0.042 ----- 0.406 -1.718 0.761 RESID 10 (P): ----- -0.165 1.246 0.319 -0.528 ----- RESID 11 (E): -0.609 0.031 1.280 0.341 -0.733 -0.052 RESID 12 (E): 2.607 -0.159 0.049 0.485 2.889 -0.065 RESID 13 (E): -0.545 -0.118 -0.485 1.730 0.080 0.813 RESID 14 (A): -0.802 -0.048 0.985 0.103 -0.244 0.143 RESID 15 (A): 0.408 0.190 -0.753 -0.032 0.405 -0.027 RESID 16 (L): -1.147 0.062 -1.075 0.092 0.134 0.053 RESID 17 (K): -1.589 0.102 0.065 0.971 0.848 0.292 RESID 18 (A): 1.436 -0.009 1.088 0.063 0.532 0.370 RESID 19 (G): 3.963 ----- -1.110 0.536 ----- 1.185 RESID 20 (V): 0.865 -0.324 2.152 -0.296 -0.477 0.710 RESID 21 (L): 3.966 -0.045 -0.348 0.809 -0.462 0.359 RESID 22 (K): -0.288 -0.133 -0.320 0.524 2.926 0.061 RESID 23 (H): -0.508 -0.009 1.068 1.264 0.236 0.718 RESID 24 (G): 1.778 ----- 0.795 -1.405 ----- 0.819 RESID 25 (T): -6.641 -0.561 -0.765 -1.689 0.147 -0.421 RESID 26 (G): -8.341 ----- -0.651 0.676 ----- -2.821 RESID 27 (K): 1.040 0.358 0.201 -0.909 -0.030 -0.488 RESID 28 (W): -1.467 -0.077 0.270 -2.524 1.822 -0.730 RESID 29 (R): -3.399 -0.222 0.429 0.295 0.206 0.497 RESID 30 (T): 1.220 -0.460 -0.348 0.303 -0.156 0.383 RESID 31 (I): -0.205 -0.301 -1.075 1.593 0.582 -0.921 RESID 32 (L): -4.131 -0.365 -0.445 0.058 -0.201 -0.596 RESID 33 (S): -2.057 0.108 -1.555 -1.275 0.497 -0.121 RESID 34 (D): 3.134 -0.024 0.486 -0.730 0.892 -0.626 RESID 35 (T): -0.958 0.255 -0.223 -1.064 0.004 0.108 RESID 36 (E): 1.084 -0.249 0.612 0.568 -0.555 0.389 RESID 37 (F): -0.397 -0.032 2.022 -0.360 1.121 -0.533 RESID 38 (S): -1.525 -0.612 1.174 1.000 -0.881 0.895 RESID 39 (L): 0.878 0.105 0.429 -0.130 -0.285 0.574 RESID 40 (I): 4.495 -0.241 2.196 0.703 1.638 -0.608 RESID 41 (L): 2.410 -0.304 0.090 1.108 0.951 0.091 RESID 42 (K): -2.673 -0.107 -0.562 0.539 0.093 -0.578 RESID 43 (S): 1.063 0.095 -0.686 -1.026 -0.390 -0.164 RESID 44 (R): 0.353 0.121 -0.108 -3.120 -0.912 0.276 RESID 45 (S): 2.972 0.003 -0.494 0.070 1.666 0.810 RESID 46 (N): -1.868 -0.544 -0.681 1.670 -0.847 0.178 RESID 47 (V): 0.983 -0.094 -1.181 -0.733 0.491 -0.621 RESID 48 (D): 0.376 -0.148 1.333 -0.215 0.220 -0.249 RESID 49 (L): -0.796 -0.197 -2.559 0.782 -0.461 0.206 RESID 50 (K): 1.913 -1.579 0.262 -0.164 0.332 -0.960 RESID 51 (D): -1.934 -0.191 0.086 -0.192 -0.133 0.425 RESID 52 (K): 1.502 -0.253 -0.512 -2.425 -0.729 -0.345 RESID 53 (W): -0.909 -0.134 0.233 -0.188 0.431 0.598 RESID 54 (R): -2.374 0.119 -0.458 -0.476 -0.428 -0.401 RESID 55 (N): -2.672 0.008 -1.074 -0.685 1.579 -0.823 RESID 56 (I): -0.383 -0.092 0.695 -0.640 0.239 0.204 RESID 57 (S): 2.018 -0.322 -1.782 -1.122 0.171 0.746 RESID 58 (V): -1.160 0.247 -0.259 -1.960 0.204 -0.716 RESID 59 (T): 0.976 -0.452 1.656 1.520 1.899 0.131 RESID 60 (A): -2.793 -0.540 -0.363 -0.207 -1.011 0.072 RESID 61 (L): 4.839 -0.575 -0.714 1.136 0.517 -0.086 RESID 62 (W): -1.642 0.086 0.937 0.268 0.273 -0.431 RESID 63 (G): 0.939 ----- 0.417 0.730 ----- 0.729 DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 60 Average Difference: -0.362 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 67 Average Difference: 0.162 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 60 Average Difference: -0.099 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 62 Average Difference: 0.053 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 57 Average Difference: -0.223 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 60 Average Difference: -0.015 +/- 0.663 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.527 0.015 RESID 2 (G): C 173.237 173.237 172.920 0.317 RESID 2 (G): CA 44.918 44.918 45.264 -0.346 RESID 2 (G): H 8.335 8.335 9.551 -1.216 RESID 3 (A): N 124.917 124.917 125.843 -0.926 RESID 3 (A): HA 4.513 4.513 5.171 -0.658 RESID 3 (A): CA 50.370 50.370 51.544 -1.174 RESID 3 (A): CB 18.052 18.052 19.711 -1.659 RESID 3 (A): H 8.069 8.069 8.484 -0.415 RESID 4 (P): HA 4.341 4.341 4.386 -0.045 RESID 4 (P): C 177.068 177.068 176.711 0.357 RESID 4 (P): CA 63.007 63.007 63.476 -0.469 RESID 4 (P): CB 32.015 32.015 31.861 0.154 RESID 5 (K): N 121.494 121.494 117.355 4.139 RESID 5 (K): HA 4.180 4.180 4.126 0.054 RESID 5 (K): C 176.697 176.697 176.175 0.522 RESID 5 (K): CA 56.140 56.140 56.989 -0.849 RESID 5 (K): CB 32.871 32.871 30.510 2.361 RESID 5 (K): H 8.376 8.376 8.608 -0.232 RESID 6 (Q): N 121.572 121.572 117.311 4.261 RESID 6 (Q): HA 4.230 4.230 4.454 -0.224 RESID 6 (Q): C 176.847 176.847 175.649 1.198 RESID 6 (Q): CA 55.634 55.634 55.830 -0.196 RESID 6 (Q): CB 29.290 29.290 28.143 1.147 RESID 6 (Q): H 8.438 8.438 8.291 0.147 RESID 7 (K): N 125.757 125.757 120.856 4.901 RESID 7 (K): HA 4.259 4.259 4.322 -0.063 RESID 7 (K): C 176.770 176.770 175.019 1.751 RESID 7 (K): CA 56.899 56.899 56.024 0.875 RESID 7 (K): CB 32.782 32.782 32.515 0.267 RESID 7 (K): H 8.500 8.500 8.272 0.228 RESID 8 (W): N 125.581 125.581 118.388 7.193 RESID 8 (W): HA 4.504 4.504 4.847 -0.343 RESID 8 (W): C 177.459 177.459 174.387 3.072 RESID 8 (W): CA 57.777 57.777 57.033 0.744 RESID 8 (W): CB 28.836 28.836 31.575 -2.739 RESID 8 (W): H 8.959 8.959 7.750 1.209 RESID 9 (T): N 115.986 115.986 112.999 2.987 RESID 9 (T): HA 4.759 4.759 4.849 -0.090 RESID 9 (T): CA 59.565 59.565 59.326 0.239 RESID 9 (T): CB 68.786 68.786 70.371 -1.585 RESID 9 (T): H 9.105 9.105 8.318 0.787 RESID 10 (P): HA 4.369 4.369 4.462 -0.093 RESID 10 (P): C 180.115 180.115 178.739 1.376 RESID 10 (P): CA 65.387 65.387 64.732 0.655 RESID 10 (P): CB 31.739 31.739 32.242 -0.503 RESID 11 (E): N 118.329 118.329 119.481 -1.152 RESID 11 (E): HA 4.065 4.065 4.062 0.003 RESID 11 (E): C 180.122 180.122 178.975 1.147 RESID 11 (E): CA 60.640 60.640 60.268 0.372 RESID 11 (E): CB 28.680 28.680 29.291 -0.611 RESID 11 (E): H 9.009 9.009 8.974 0.035 RESID 12 (E): N 121.178 121.178 118.151 3.027 RESID 12 (E): HA 3.857 3.857 4.056 -0.199 RESID 12 (E): C 179.021 179.021 178.879 0.142 RESID 12 (E): CA 59.900 59.900 59.277 0.623 RESID 12 (E): CB 32.276 32.276 29.270 3.006 RESID 12 (E): H 7.952 7.952 8.575 -0.623 RESID 13 (E): N 118.771 118.771 120.561 -1.790 RESID 13 (E): HA 3.928 3.928 3.957 -0.029 RESID 13 (E): C 178.499 178.499 179.021 -0.522 RESID 13 (E): CA 61.052 61.052 59.438 1.614 RESID 13 (E): CB 29.552 29.552 29.479 0.073 RESID 13 (E): H 8.446 8.446 7.556 0.890 RESID 14 (A): N 120.274 120.274 120.824 -0.550 RESID 14 (A): HA 4.095 4.095 4.163 -0.068 RESID 14 (A): C 180.719 180.719 179.686 1.033 RESID 14 (A): CA 55.053 55.053 54.883 0.170 RESID 14 (A): CB 18.019 18.019 18.171 -0.152 RESID 14 (A): H 8.434 8.434 8.598 -0.164 RESID 15 (A): N 122.356 122.356 121.953 0.403 RESID 15 (A): HA 4.381 4.381 4.226 0.155 RESID 15 (A): C 178.553 178.553 179.190 -0.637 RESID 15 (A): CA 54.786 54.786 54.904 -0.118 RESID 15 (A): CB 18.779 18.779 18.682 0.097 RESID 15 (A): H 7.900 7.900 7.693 0.207 RESID 16 (L): N 118.626 118.626 120.169 -1.543 RESID 16 (L): HA 3.921 3.921 3.801 0.120 RESID 16 (L): C 177.536 177.536 178.400 -0.864 RESID 16 (L): CA 58.384 58.384 58.226 0.158 RESID 16 (L): CB 42.189 42.189 42.107 0.082 RESID 16 (L): H 8.182 8.182 8.405 -0.223 RESID 17 (K): N 117.009 117.009 118.718 -1.709 RESID 17 (K): HA 3.906 3.906 3.710 0.196 RESID 17 (K): C 178.796 178.796 178.667 0.129 RESID 17 (K): CA 60.496 60.496 59.551 0.945 RESID 17 (K): CB 32.720 32.720 31.771 0.949 RESID 17 (K): H 8.029 8.029 8.287 -0.258 RESID 18 (A): N 121.422 121.422 120.689 0.733 RESID 18 (A): HA 4.021 4.021 4.021 -0.000 RESID 18 (A): C 180.627 180.627 179.528 1.099 RESID 18 (A): CA 54.752 54.752 54.964 -0.212 RESID 18 (A): CB 18.405 18.405 18.125 0.280 RESID 18 (A): H 8.174 8.174 7.627 0.547 RESID 19 (G): N 110.862 110.862 106.313 4.549 RESID 19 (G): C 174.803 174.803 175.930 -1.127 RESID 19 (G): CA 47.190 47.190 46.615 0.575 RESID 19 (G): H 8.503 8.503 7.362 1.141 RESID 20 (V): N 123.677 123.677 122.241 1.436 RESID 20 (V): HA 3.166 3.166 3.794 -0.628 RESID 20 (V): C 179.632 179.632 177.746 1.886 RESID 20 (V): CA 65.603 65.603 65.211 0.392 RESID 20 (V): CB 30.946 30.946 31.140 -0.194 RESID 20 (V): H 8.106 8.106 7.307 0.799 RESID 21 (L): N 122.348 122.348 118.181 4.167 RESID 21 (L): HA 3.894 3.894 4.053 -0.159 RESID 21 (L): C 178.085 178.085 178.277 -0.192 RESID 21 (L): CA 58.028 58.028 56.944 1.084 RESID 21 (L): CB 41.401 41.401 42.150 -0.749 RESID 21 (L): H 7.817 7.817 7.475 0.342 RESID 22 (K): N 117.663 117.663 117.980 -0.317 RESID 22 (K): HA 3.837 3.837 4.016 -0.179 RESID 22 (K): C 177.740 177.740 178.378 -0.638 RESID 22 (K): CA 59.206 59.206 58.836 0.370 RESID 22 (K): CB 35.176 35.176 32.308 2.868 RESID 22 (K): H 7.520 7.520 7.838 -0.318 RESID 23 (H): N 113.904 113.904 113.348 0.556 RESID 23 (H): HA 4.625 4.625 4.647 -0.022 RESID 23 (H): C 176.122 176.122 175.370 0.752 RESID 23 (H): CA 57.211 57.211 56.275 0.936 RESID 23 (H): CB 33.414 33.414 32.926 0.488 RESID 23 (H): H 8.311 8.311 7.626 0.685 RESID 24 (G): N 110.098 110.098 105.693 4.405 RESID 24 (G): C 173.041 173.041 172.431 0.610 RESID 24 (G): CA 43.563 43.563 45.463 -1.900 RESID 24 (G): H 8.158 8.158 7.669 0.489 RESID 25 (T): N 108.590 108.590 112.975 -4.385 RESID 25 (T): HA 3.123 3.123 4.252 -1.129 RESID 25 (T): C 174.866 174.866 174.393 0.473 RESID 25 (T): CA 61.992 61.992 61.039 0.953 RESID 25 (T): CB 69.110 69.110 67.592 1.518 RESID 25 (T): H 7.826 7.826 8.274 -0.448 RESID 26 (G): N 106.794 106.794 108.815 -2.021 RESID 26 (G): C 173.988 173.988 172.460 1.528 RESID 26 (G): CA 45.639 45.639 45.322 0.317 RESID 26 (G): H 5.553 5.553 7.372 -1.819 RESID 27 (K): N 122.617 122.617 120.798 1.819 RESID 27 (K): HA 4.499 4.499 4.541 -0.042 RESID 27 (K): C 176.586 176.586 176.178 0.408 RESID 27 (K): CA 53.590 53.590 54.713 -1.123 RESID 27 (K): CB 30.298 30.298 31.102 -0.804 RESID 27 (K): H 7.025 7.025 7.283 -0.258 RESID 28 (W): N 119.816 119.816 122.608 -2.792 RESID 28 (W): HA 4.130 4.130 4.335 -0.205 RESID 28 (W): C 178.012 178.012 177.945 0.067 RESID 28 (W): CA 58.414 58.414 61.065 -2.651 RESID 28 (W): CB 30.008 30.008 28.828 1.180 RESID 28 (W): H 6.384 6.384 7.571 -1.187 RESID 29 (R): N 115.616 115.616 118.480 -2.864 RESID 29 (R): HA 3.963 3.963 4.105 -0.142 RESID 29 (R): C 178.821 178.821 178.058 0.763 RESID 29 (R): CA 59.381 59.381 59.988 -0.607 RESID 29 (R): CB 29.366 29.366 29.389 -0.023 RESID 29 (R): H 8.465 8.465 8.547 -0.082 RESID 30 (T): N 118.439 118.439 116.900 1.539 RESID 30 (T): HA 3.594 3.594 3.979 -0.385 RESID 30 (T): C 176.351 176.351 176.450 -0.099 RESID 30 (T): CA 66.347 66.347 66.172 0.175 RESID 30 (T): CB 68.157 68.157 68.346 -0.189 RESID 30 (T): H 7.451 7.451 7.848 -0.397 RESID 31 (I): N 121.530 121.530 121.454 0.076 RESID 31 (I): HA 3.403 3.403 3.663 -0.260 RESID 31 (I): C 176.326 176.326 177.234 -0.908 RESID 31 (I): CA 66.885 66.885 65.065 1.820 RESID 31 (I): CB 38.320 38.320 37.768 0.552 RESID 31 (I): H 7.551 7.551 7.796 -0.245 RESID 32 (L): N 113.721 113.721 118.818 -5.097 RESID 32 (L): HA 3.871 3.871 4.198 -0.327 RESID 32 (L): C 177.633 177.633 178.033 -0.400 RESID 32 (L): CA 56.846 56.846 56.443 0.403 RESID 32 (L): CB 42.246 42.246 42.645 -0.400 RESID 32 (L): H 7.317 7.317 7.897 -0.580 RESID 33 (S): N 110.515 110.515 112.555 -2.040 RESID 33 (S): HA 4.442 4.442 4.277 0.165 RESID 33 (S): C 173.479 173.479 174.501 -1.022 RESID 33 (S): CA 58.210 58.210 59.849 -1.639 RESID 33 (S): CB 64.194 64.194 63.421 0.773 RESID 33 (S): H 7.389 7.389 7.849 -0.460 RESID 34 (D): N 125.920 125.920 122.159 3.761 RESID 34 (D): HA 4.617 4.617 4.665 -0.048 RESID 34 (D): C 178.020 178.020 177.378 0.642 RESID 34 (D): CA 53.652 53.652 54.258 -0.606 RESID 34 (D): CB 42.056 42.056 41.519 0.537 RESID 34 (D): H 7.426 7.426 8.006 -0.580 RESID 35 (T): N 122.180 122.180 123.129 -0.949 RESID 35 (T): HA 4.223 4.223 3.989 0.234 RESID 35 (T): C 175.997 175.997 175.982 0.015 RESID 35 (T): CA 64.686 64.686 65.421 -0.735 RESID 35 (T): CB 68.728 68.728 69.002 -0.274 RESID 35 (T): H 8.689 8.689 8.718 -0.029 RESID 36 (E): N 122.403 122.403 119.734 2.669 RESID 36 (E): HA 3.698 3.698 3.856 -0.158 RESID 36 (E): C 177.497 177.497 176.896 0.601 RESID 36 (E): CA 59.317 59.317 58.426 0.891 RESID 36 (E): CB 29.107 29.107 29.606 -0.499 RESID 36 (E): H 8.818 8.818 7.870 0.948 RESID 37 (F): N 114.348 114.348 114.186 0.162 RESID 37 (F): HA 4.857 4.857 4.795 0.062 RESID 37 (F): C 177.191 177.191 175.228 1.963 RESID 37 (F): CA 56.463 56.463 57.064 -0.601 RESID 37 (F): CB 41.086 41.086 39.629 1.457 RESID 37 (F): H 7.477 7.477 7.845 -0.368 RESID 38 (S): N 114.722 114.722 115.970 -1.248 RESID 38 (S): HA 3.822 3.822 4.553 -0.731 RESID 38 (S): C 176.516 176.516 175.064 1.452 RESID 38 (S): CA 61.996 61.996 59.545 2.451 RESID 38 (S): CB 62.761 62.761 64.086 -1.325 RESID 38 (S): H 8.546 8.546 7.690 0.856 RESID 39 (L): N 121.277 121.277 120.058 1.219 RESID 39 (L): HA 4.213 4.213 4.083 0.130 RESID 39 (L): C 179.777 179.777 179.420 0.357 RESID 39 (L): CA 57.171 57.171 57.896 -0.725 RESID 39 (L): CB 41.340 41.340 41.849 -0.509 RESID 39 (L): H 8.115 8.115 7.270 0.845 RESID 40 (I): N 120.137 120.137 116.510 3.627 RESID 40 (I): HA 3.701 3.701 3.940 -0.239 RESID 40 (I): C 178.413 178.413 176.713 1.700 RESID 40 (I): CA 63.624 63.624 62.997 0.627 RESID 40 (I): CB 38.778 38.778 37.240 1.538 RESID 40 (I): H 7.525 7.525 8.325 -0.800 RESID 41 (L): N 117.023 117.023 117.137 -0.114 RESID 41 (L): HA 4.406 4.406 4.652 -0.246 RESID 41 (L): C 176.196 176.196 176.138 0.058 RESID 41 (L): CA 54.256 54.256 53.386 0.870 RESID 41 (L): CB 41.891 41.891 40.980 0.911 RESID 41 (L): H 7.608 7.608 7.523 0.085 RESID 42 (K): N 116.369 116.369 118.372 -2.003 RESID 42 (K): HA 4.050 4.050 4.186 -0.136 RESID 42 (K): C 177.139 177.139 177.579 -0.440 RESID 42 (K): CA 59.111 59.111 58.162 0.949 RESID 42 (K): CB 32.553 32.553 32.376 0.177 RESID 42 (K): H 6.645 6.645 7.208 -0.563 RESID 43 (S): N 115.061 115.061 114.550 0.511 RESID 43 (S): HA 4.407 4.407 4.342 0.065 RESID 43 (S): C 173.754 173.754 174.666 -0.912 RESID 43 (S): CA 58.850 58.850 60.136 -1.286 RESID 43 (S): CB 63.117 63.117 63.364 -0.247 RESID 43 (S): H 8.443 8.443 8.507 -0.064 RESID 44 (R): N 119.658 119.658 120.089 -0.431 RESID 44 (R): HA 4.674 4.674 4.614 0.060 RESID 44 (R): C 174.410 174.410 174.661 -0.251 RESID 44 (R): CA 52.244 52.244 54.676 -2.432 RESID 44 (R): CB 31.309 31.309 31.897 -0.588 RESID 44 (R): H 8.036 8.036 8.117 -0.081 RESID 45 (S): N 116.676 116.676 113.202 3.474 RESID 45 (S): HA 4.764 4.764 4.684 0.080 RESID 45 (S): C 175.294 175.294 175.009 0.285 RESID 45 (S): CA 55.857 55.857 57.266 -1.409 RESID 45 (S): CB 66.828 66.828 65.752 1.076 RESID 45 (S): H 9.180 9.180 8.150 1.030 RESID 46 (N): N 118.004 118.004 120.146 -2.142 RESID 46 (N): HA 3.954 3.954 4.397 -0.443 RESID 46 (N): C 176.356 176.356 177.065 -0.709 RESID 46 (N): CA 57.734 57.734 56.135 1.599 RESID 46 (N): CB 36.901 36.901 37.832 -0.931 RESID 46 (N): H 9.005 9.005 8.770 0.235 RESID 47 (V): N 119.294 119.294 118.809 0.485 RESID 47 (V): HA 3.422 3.422 3.607 -0.185 RESID 47 (V): C 176.899 176.899 177.217 -0.318 RESID 47 (V): CA 65.439 65.439 65.538 -0.099 RESID 47 (V): CB 31.863 31.863 31.707 0.156 RESID 47 (V): H 7.329 7.329 7.979 -0.650 RESID 48 (D): N 120.297 120.297 120.151 0.146 RESID 48 (D): HA 4.358 4.358 4.463 -0.105 RESID 48 (D): C 179.879 179.879 178.736 1.143 RESID 48 (D): CA 57.162 57.162 57.329 -0.167 RESID 48 (D): CB 41.040 41.040 40.511 0.529 RESID 48 (D): H 7.597 7.597 7.893 -0.296 RESID 49 (L): N 119.624 119.624 119.887 -0.263 RESID 49 (L): HA 3.824 3.824 3.998 -0.174 RESID 49 (L): C 176.207 176.207 178.794 -2.587 RESID 49 (L): CA 59.202 59.202 58.302 0.900 RESID 49 (L): CB 41.113 41.113 41.509 -0.396 RESID 49 (L): H 7.835 7.835 7.520 0.315 RESID 50 (K): N 119.306 119.306 117.140 2.166 RESID 50 (K): HA 2.427 2.427 3.403 -0.976 RESID 50 (K): C 178.745 178.745 178.332 0.413 RESID 50 (K): CA 59.310 59.310 58.594 0.716 RESID 50 (K): CB 31.906 31.906 30.978 0.928 RESID 50 (K): H 6.788 6.788 7.528 -0.740 RESID 51 (D): N 118.721 118.721 121.125 -2.404 RESID 51 (D): HA 4.167 4.167 4.292 -0.125 RESID 51 (D): C 178.461 178.461 178.375 0.086 RESID 51 (D): CA 56.852 56.852 57.496 -0.644 RESID 51 (D): CB 40.475 40.475 40.928 -0.453 RESID 51 (D): H 8.203 8.203 8.121 0.082 RESID 52 (K): N 121.009 121.009 119.619 1.390 RESID 52 (K): HA 3.776 3.776 4.081 -0.305 RESID 52 (K): C 178.328 178.328 178.718 -0.390 RESID 52 (K): CA 56.841 56.841 59.215 -2.374 RESID 52 (K): CB 31.473 31.473 32.139 -0.666 RESID 52 (K): H 7.842 7.842 8.252 -0.410 RESID 53 (W): N 119.577 119.577 120.535 -0.958 RESID 53 (W): HA 4.121 4.121 4.282 -0.161 RESID 53 (W): C 178.056 178.056 178.186 -0.130 RESID 53 (W): CA 59.505 59.505 59.517 -0.012 RESID 53 (W): CB 30.004 30.004 29.968 0.036 RESID 53 (W): H 8.469 8.469 7.748 0.721 RESID 54 (R): N 117.607 117.607 119.671 -2.064 RESID 54 (R): HA 3.721 3.721 3.857 -0.136 RESID 54 (R): C 177.399 177.399 178.134 -0.735 RESID 54 (R): CA 59.030 59.030 59.248 -0.218 RESID 54 (R): CB 29.401 29.401 29.964 -0.563 RESID 54 (R): H 7.527 7.527 8.287 -0.760 RESID 55 (N): N 115.552 115.552 118.100 -2.548 RESID 55 (N): HA 4.387 4.387 4.525 -0.138 RESID 55 (N): C 176.869 176.869 177.759 -0.890 RESID 55 (N): CA 55.320 55.320 55.941 -0.621 RESID 55 (N): CB 39.679 39.679 38.712 0.967 RESID 55 (N): H 7.242 7.242 7.826 -0.584 RESID 56 (I): N 117.285 117.285 118.101 -0.816 RESID 56 (I): HA 3.768 3.768 3.886 -0.118 RESID 56 (I): C 176.781 176.781 176.061 0.720 RESID 56 (I): CA 62.932 62.932 63.595 -0.663 RESID 56 (I): CB 38.341 38.341 38.255 0.086 RESID 56 (I): H 7.760 7.760 7.547 0.213 RESID 57 (S): N 116.184 116.184 113.852 2.332 RESID 57 (S): HA 3.676 3.676 4.124 -0.448 RESID 57 (S): C 174.964 174.964 176.676 -1.712 RESID 57 (S): CA 59.435 59.435 60.123 -0.688 RESID 57 (S): CB 63.062 63.062 63.722 -0.660 RESID 57 (S): H 7.635 7.635 7.231 0.404 RESID 58 (V): N 119.671 119.671 122.813 -3.142 RESID 58 (V): HA 3.959 3.959 3.803 0.156 RESID 58 (V): C 176.787 176.787 176.371 0.416 RESID 58 (V): CA 63.249 63.249 65.114 -1.865 RESID 58 (V): CB 31.964 31.964 31.766 0.198 RESID 58 (V): H 7.454 7.454 8.186 -0.732 RESID 59 (T): N 114.912 114.912 110.303 4.609 RESID 59 (T): HA 3.924 3.924 4.573 -0.649 RESID 59 (T): C 174.839 174.839 174.927 -0.088 RESID 59 (T): CA 62.616 62.616 61.766 0.850 RESID 59 (T): CB 69.358 69.358 68.504 0.854 RESID 59 (T): H 7.681 7.681 7.490 0.191 RESID 60 (A): N 124.969 124.969 125.526 -0.557 RESID 60 (A): HA 4.094 4.094 4.500 -0.406 RESID 60 (A): C 177.636 177.636 177.961 -0.325 RESID 60 (A): CA 52.909 52.909 53.974 -1.065 RESID 60 (A): CB 18.757 18.757 19.455 -0.698 RESID 60 (A): H 7.939 7.939 7.813 0.126 RESID 61 (L): N 119.572 119.572 113.691 5.881 RESID 61 (L): HA 4.150 4.150 4.844 -0.694 RESID 61 (L): C 177.260 177.260 177.803 -0.543 RESID 61 (L): CA 55.183 55.183 53.230 1.953 RESID 61 (L): CB 41.901 41.901 41.504 0.397 RESID 61 (L): H 7.812 7.812 7.837 -0.025 RESID 62 (W): N 120.635 120.635 122.699 -2.064 RESID 62 (W): HA 4.617 4.617 4.441 0.176 RESID 62 (W): C 176.752 176.752 176.882 -0.130 RESID 62 (W): CA 57.262 57.262 58.721 -1.459 RESID 62 (W): CB 29.579 29.579 28.489 1.090 RESID 62 (W): H 7.851 7.851 8.058 -0.207 RESID 63 (G): N 110.695 110.695 106.240 4.455 RESID 63 (G): C 173.238 173.238 174.993 -1.755 RESID 63 (G): CA 45.357 45.357 44.389 0.968 RESID 63 (G): H 8.132 8.132 7.503 0.629 N HA C CA CB H RESID 3 (A): -0.926 -0.658 ----- -1.174 -1.659 -0.415 RESID 4 (P): ----- -0.045 0.357 -0.469 0.154 ----- RESID 5 (K): 4.139 0.054 0.522 -0.849 2.361 -0.232 RESID 6 (Q): 4.261 -0.224 1.198 -0.196 1.147 0.147 RESID 7 (K): 4.901 -0.063 1.751 0.875 0.267 0.228 RESID 8 (W): 7.193 -0.343 3.072 0.744 -2.739 1.209 RESID 9 (T): 2.987 -0.090 ----- 0.239 -1.585 0.787 RESID 10 (P): ----- -0.093 1.376 0.655 -0.503 ----- RESID 11 (E): -1.152 0.003 1.147 0.372 -0.611 0.035 RESID 12 (E): 3.027 -0.199 0.142 0.623 3.006 -0.623 RESID 13 (E): -1.790 -0.029 -0.522 1.614 0.073 0.890 RESID 14 (A): -0.550 -0.068 1.033 0.170 -0.152 -0.164 RESID 15 (A): 0.403 0.155 -0.637 -0.118 0.097 0.207 RESID 16 (L): -1.543 0.120 -0.864 0.158 0.082 -0.223 RESID 17 (K): -1.709 0.196 0.129 0.945 0.949 -0.258 RESID 18 (A): 0.733 -0.000 1.099 -0.212 0.280 0.547 RESID 19 (G): 4.549 ----- -1.127 0.575 ----- 1.141 RESID 20 (V): 1.436 -0.628 1.886 0.392 -0.194 0.799 RESID 21 (L): 4.167 -0.159 -0.192 1.084 -0.749 0.342 RESID 22 (K): -0.317 -0.179 -0.638 0.370 2.868 -0.318 RESID 23 (H): 0.556 -0.022 0.752 0.936 0.488 0.685 RESID 24 (G): 4.405 ----- 0.610 -1.900 ----- 0.489 RESID 25 (T): -4.385 -1.129 0.473 0.953 1.518 -0.448 RESID 26 (G): -2.021 ----- 1.528 0.317 ----- -1.819 RESID 27 (K): 1.819 -0.042 0.408 -1.123 -0.804 -0.258 RESID 28 (W): -2.792 -0.205 0.067 -2.651 1.180 -1.187 RESID 29 (R): -2.864 -0.142 0.763 -0.607 -0.023 -0.082 RESID 30 (T): 1.539 -0.385 -0.099 0.175 -0.189 -0.397 RESID 31 (I): 0.076 -0.260 -0.908 1.820 0.552 -0.245 RESID 32 (L): -5.097 -0.327 -0.400 0.403 -0.400 -0.580 RESID 33 (S): -2.040 0.165 -1.022 -1.639 0.773 -0.460 RESID 34 (D): 3.761 -0.048 0.642 -0.606 0.537 -0.580 RESID 35 (T): -0.949 0.234 0.015 -0.735 -0.274 -0.029 RESID 36 (E): 2.669 -0.158 0.601 0.891 -0.499 0.948 RESID 37 (F): 0.162 0.062 1.963 -0.601 1.457 -0.368 RESID 38 (S): -1.248 -0.731 1.452 2.451 -1.325 0.856 RESID 39 (L): 1.219 0.130 0.357 -0.725 -0.509 0.845 RESID 40 (I): 3.627 -0.239 1.700 0.627 1.538 -0.800 RESID 41 (L): -0.114 -0.246 0.058 0.870 0.911 0.085 RESID 42 (K): -2.003 -0.136 -0.440 0.949 0.177 -0.563 RESID 43 (S): 0.511 0.065 -0.912 -1.286 -0.247 -0.064 RESID 44 (R): -0.431 0.060 -0.251 -2.432 -0.588 -0.081 RESID 45 (S): 3.474 0.080 0.285 -1.409 1.076 1.030 RESID 46 (N): -2.142 -0.443 -0.709 1.599 -0.931 0.235 RESID 47 (V): 0.485 -0.185 -0.318 -0.099 0.156 -0.650 RESID 48 (D): 0.146 -0.105 1.143 -0.167 0.529 -0.296 RESID 49 (L): -0.263 -0.174 -2.587 0.900 -0.396 0.315 RESID 50 (K): 2.166 -0.976 0.413 0.716 0.928 -0.740 RESID 51 (D): -2.404 -0.125 0.086 -0.644 -0.453 0.082 RESID 52 (K): 1.390 -0.305 -0.390 -2.374 -0.666 -0.410 RESID 53 (W): -0.958 -0.161 -0.130 -0.012 0.036 0.721 RESID 54 (R): -2.064 -0.136 -0.735 -0.218 -0.563 -0.760 RESID 55 (N): -2.548 -0.138 -0.890 -0.621 0.967 -0.584 RESID 56 (I): -0.816 -0.118 0.720 -0.663 0.086 0.213 RESID 57 (S): 2.332 -0.448 -1.712 -0.688 -0.660 0.404 RESID 58 (V): -3.142 0.156 0.416 -1.865 0.198 -0.732 RESID 59 (T): 4.609 -0.649 -0.088 0.850 0.854 0.191 RESID 60 (A): -0.557 -0.406 -0.325 -1.065 -0.698 0.126 RESID 61 (L): 5.881 -0.694 -0.543 1.953 0.397 -0.025 RESID 62 (W): -2.064 0.176 -0.130 -1.459 1.090 -0.207 RESID 63 (G): 4.455 ----- -1.755 0.968 ----- 0.629 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 60 Average Difference: -0.570 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 67 Average Difference: 0.171 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 60 Average Difference: -0.169 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 62 Average Difference: 0.045 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 57 Average Difference: -0.163 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 60 Average Difference: 0.027 +/- 0.625 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 108.469 2.073 RESID 2 (G): C 173.237 173.237 172.928 0.309 RESID 2 (G): CA 44.918 44.918 44.785 0.133 RESID 2 (G): H 8.335 8.335 8.177 0.158 RESID 3 (A): N 124.917 124.917 123.714 1.203 RESID 3 (A): HA 4.513 4.513 4.599 -0.086 RESID 3 (A): CA 50.370 50.370 50.935 -0.565 RESID 3 (A): CB 18.052 18.052 19.063 -1.011 RESID 3 (A): H 8.069 8.069 8.347 -0.278 RESID 4 (P): HA 4.341 4.341 4.323 0.018 RESID 4 (P): C 177.068 177.068 176.286 0.782 RESID 4 (P): CA 63.007 63.007 63.379 -0.372 RESID 4 (P): CB 32.015 32.015 32.075 -0.060 RESID 5 (K): N 121.494 121.494 120.810 0.684 RESID 5 (K): HA 4.180 4.180 4.302 -0.122 RESID 5 (K): C 176.697 176.697 176.238 0.459 RESID 5 (K): CA 56.140 56.140 55.959 0.181 RESID 5 (K): CB 32.871 32.871 31.242 1.629 RESID 5 (K): H 8.376 8.376 8.013 0.363 RESID 6 (Q): N 121.572 121.572 122.636 -1.064 RESID 6 (Q): HA 4.230 4.230 4.369 -0.139 RESID 6 (Q): C 176.847 176.847 175.608 1.239 RESID 6 (Q): CA 55.634 55.634 55.283 0.351 RESID 6 (Q): CB 29.290 29.290 30.219 -0.929 RESID 6 (Q): H 8.438 8.438 7.981 0.457 RESID 7 (K): N 125.757 125.757 120.509 5.248 RESID 7 (K): HA 4.259 4.259 4.155 0.104 RESID 7 (K): C 176.770 176.770 176.352 0.418 RESID 7 (K): CA 56.899 56.899 58.136 -1.236 RESID 7 (K): CB 32.782 32.782 32.584 0.198 RESID 7 (K): H 8.500 8.500 7.967 0.533 RESID 8 (W): N 125.581 125.581 117.944 7.637 RESID 8 (W): HA 4.504 4.504 4.939 -0.435 RESID 8 (W): C 177.459 177.459 175.161 2.298 RESID 8 (W): CA 57.777 57.777 55.463 2.314 RESID 8 (W): CB 28.836 28.836 31.282 -2.446 RESID 8 (W): H 8.959 8.959 7.205 1.754 RESID 9 (T): N 115.986 115.986 111.848 4.138 RESID 9 (T): HA 4.759 4.759 4.940 -0.181 RESID 9 (T): CA 59.565 59.565 58.778 0.787 RESID 9 (T): CB 68.786 68.786 70.854 -2.068 RESID 9 (T): H 9.105 9.105 8.563 0.542 RESID 10 (P): HA 4.369 4.369 4.528 -0.159 RESID 10 (P): C 180.115 180.115 178.737 1.378 RESID 10 (P): CA 65.387 65.387 65.144 0.243 RESID 10 (P): CB 31.739 31.739 32.059 -0.320 RESID 11 (E): N 118.329 118.329 118.782 -0.453 RESID 11 (E): HA 4.065 4.065 4.102 -0.037 RESID 11 (E): C 180.122 180.122 178.925 1.197 RESID 11 (E): CA 60.640 60.640 59.932 0.708 RESID 11 (E): CB 28.680 28.680 29.237 -0.557 RESID 11 (E): H 9.009 9.009 9.121 -0.112 RESID 12 (E): N 121.178 121.178 118.702 2.476 RESID 12 (E): HA 3.857 3.857 4.061 -0.204 RESID 12 (E): C 179.021 179.021 178.927 0.094 RESID 12 (E): CA 59.900 59.900 59.271 0.629 RESID 12 (E): CB 32.276 32.276 29.434 2.842 RESID 12 (E): H 7.952 7.952 7.748 0.204 RESID 13 (E): N 118.771 118.771 119.554 -0.783 RESID 13 (E): HA 3.928 3.928 4.044 -0.116 RESID 13 (E): C 178.499 178.499 178.952 -0.453 RESID 13 (E): CA 61.052 61.052 59.257 1.795 RESID 13 (E): CB 29.552 29.552 29.452 0.100 RESID 13 (E): H 8.446 8.446 7.599 0.847 RESID 14 (A): N 120.274 120.274 120.904 -0.630 RESID 14 (A): HA 4.095 4.095 4.104 -0.009 RESID 14 (A): C 180.719 180.719 179.687 1.032 RESID 14 (A): CA 55.053 55.053 54.923 0.130 RESID 14 (A): CB 18.019 18.019 18.216 -0.197 RESID 14 (A): H 8.434 8.434 8.498 -0.064 RESID 15 (A): N 122.356 122.356 121.541 0.815 RESID 15 (A): HA 4.381 4.381 3.714 0.667 RESID 15 (A): C 178.553 178.553 178.702 -0.149 RESID 15 (A): CA 54.786 54.786 54.385 0.401 RESID 15 (A): CB 18.779 18.779 18.569 0.210 RESID 15 (A): H 7.900 7.900 7.747 0.153 RESID 16 (L): N 118.626 118.626 119.854 -1.228 RESID 16 (L): HA 3.921 3.921 3.865 0.056 RESID 16 (L): C 177.536 177.536 178.513 -0.977 RESID 16 (L): CA 58.384 58.384 58.150 0.234 RESID 16 (L): CB 42.189 42.189 42.094 0.095 RESID 16 (L): H 8.182 8.182 7.911 0.271 RESID 17 (K): N 117.009 117.009 118.884 -1.875 RESID 17 (K): HA 3.906 3.906 3.903 0.003 RESID 17 (K): C 178.796 178.796 178.816 -0.020 RESID 17 (K): CA 60.496 60.496 59.701 0.795 RESID 17 (K): CB 32.720 32.720 31.829 0.891 RESID 17 (K): H 8.029 8.029 8.130 -0.101 RESID 18 (A): N 121.422 121.422 120.681 0.741 RESID 18 (A): HA 4.021 4.021 4.102 -0.081 RESID 18 (A): C 180.627 180.627 179.795 0.832 RESID 18 (A): CA 54.752 54.752 55.029 -0.278 RESID 18 (A): CB 18.405 18.405 18.145 0.260 RESID 18 (A): H 8.174 8.174 7.595 0.579 RESID 19 (G): N 110.862 110.862 106.665 4.197 RESID 19 (G): C 174.803 174.803 176.098 -1.295 RESID 19 (G): CA 47.190 47.190 46.899 0.291 RESID 19 (G): H 8.503 8.503 7.355 1.148 RESID 20 (V): N 123.677 123.677 122.864 0.813 RESID 20 (V): HA 3.166 3.166 3.932 -0.766 RESID 20 (V): C 179.632 179.632 177.735 1.897 RESID 20 (V): CA 65.603 65.603 66.292 -0.689 RESID 20 (V): CB 30.946 30.946 32.091 -1.145 RESID 20 (V): H 8.106 8.106 7.652 0.454 RESID 21 (L): N 122.348 122.348 118.049 4.299 RESID 21 (L): HA 3.894 3.894 4.096 -0.202 RESID 21 (L): C 178.085 178.085 178.511 -0.426 RESID 21 (L): CA 58.028 58.028 57.179 0.849 RESID 21 (L): CB 41.401 41.401 41.881 -0.480 RESID 21 (L): H 7.817 7.817 7.512 0.305 RESID 22 (K): N 117.663 117.663 118.553 -0.890 RESID 22 (K): HA 3.837 3.837 3.988 -0.151 RESID 22 (K): C 177.740 177.740 178.414 -0.674 RESID 22 (K): CA 59.206 59.206 58.874 0.332 RESID 22 (K): CB 35.176 35.176 32.425 2.751 RESID 22 (K): H 7.520 7.520 8.034 -0.514 RESID 23 (H): N 113.904 113.904 113.916 -0.012 RESID 23 (H): HA 4.625 4.625 4.615 0.010 RESID 23 (H): C 176.122 176.122 175.488 0.634 RESID 23 (H): CA 57.211 57.211 57.073 0.138 RESID 23 (H): CB 33.414 33.414 32.644 0.770 RESID 23 (H): H 8.311 8.311 7.739 0.572 RESID 24 (G): N 110.098 110.098 105.628 4.470 RESID 24 (G): C 173.041 173.041 172.560 0.481 RESID 24 (G): CA 43.563 43.563 44.953 -1.390 RESID 24 (G): H 8.158 8.158 7.573 0.585 RESID 25 (T): N 108.590 108.590 111.509 -2.919 RESID 25 (T): HA 3.123 3.123 4.189 -1.066 RESID 25 (T): C 174.866 174.866 175.605 -0.739 RESID 25 (T): CA 61.992 61.992 61.607 0.385 RESID 25 (T): CB 69.110 69.110 69.840 -0.730 RESID 25 (T): H 7.826 7.826 8.268 -0.442 RESID 26 (G): N 106.794 106.794 109.521 -2.727 RESID 26 (G): C 173.988 173.988 174.365 -0.377 RESID 26 (G): CA 45.639 45.639 45.508 0.131 RESID 26 (G): H 5.553 5.553 7.601 -2.048 RESID 27 (K): N 122.617 122.617 119.252 3.365 RESID 27 (K): HA 4.499 4.499 3.989 0.510 RESID 27 (K): C 176.586 176.586 176.810 -0.224 RESID 27 (K): CA 53.590 53.590 54.387 -0.797 RESID 27 (K): CB 30.298 30.298 30.384 -0.086 RESID 27 (K): H 7.025 7.025 7.725 -0.700 RESID 28 (W): N 119.816 119.816 120.367 -0.551 RESID 28 (W): HA 4.130 4.130 4.230 -0.100 RESID 28 (W): C 178.012 178.012 177.645 0.367 RESID 28 (W): CA 58.414 58.414 60.397 -1.983 RESID 28 (W): CB 30.008 30.008 28.363 1.645 RESID 28 (W): H 6.384 6.384 6.969 -0.585 RESID 29 (R): N 115.616 115.616 119.889 -4.273 RESID 29 (R): HA 3.963 3.963 4.090 -0.128 RESID 29 (R): C 178.821 178.821 177.771 1.050 RESID 29 (R): CA 59.381 59.381 59.146 0.235 RESID 29 (R): CB 29.366 29.366 29.574 -0.208 RESID 29 (R): H 8.465 8.465 7.649 0.816 RESID 30 (T): N 118.439 118.439 116.826 1.613 RESID 30 (T): HA 3.594 3.594 3.965 -0.371 RESID 30 (T): C 176.351 176.351 177.094 -0.743 RESID 30 (T): CA 66.347 66.347 66.399 -0.052 RESID 30 (T): CB 68.157 68.157 68.057 0.100 RESID 30 (T): H 7.451 7.451 7.770 -0.319 RESID 31 (I): N 121.530 121.530 120.508 1.022 RESID 31 (I): HA 3.403 3.403 3.793 -0.390 RESID 31 (I): C 176.326 176.326 177.115 -0.789 RESID 31 (I): CA 66.885 66.885 65.272 1.613 RESID 31 (I): CB 38.320 38.320 37.800 0.520 RESID 31 (I): H 7.551 7.551 8.257 -0.706 RESID 32 (L): N 113.721 113.721 118.673 -4.952 RESID 32 (L): HA 3.871 3.871 4.188 -0.317 RESID 32 (L): C 177.633 177.633 178.606 -0.973 RESID 32 (L): CA 56.846 56.846 56.779 0.067 RESID 32 (L): CB 42.246 42.246 42.053 0.192 RESID 32 (L): H 7.317 7.317 7.604 -0.287 RESID 33 (S): N 110.515 110.515 112.643 -2.128 RESID 33 (S): HA 4.442 4.442 4.311 0.131 RESID 33 (S): C 173.479 173.479 174.249 -0.770 RESID 33 (S): CA 58.210 58.210 59.999 -1.789 RESID 33 (S): CB 64.194 64.194 63.643 0.551 RESID 33 (S): H 7.389 7.389 7.776 -0.387 RESID 34 (D): N 125.920 125.920 121.870 4.050 RESID 34 (D): HA 4.617 4.617 4.627 -0.010 RESID 34 (D): C 178.020 178.020 177.514 0.506 RESID 34 (D): CA 53.652 53.652 54.948 -1.296 RESID 34 (D): CB 42.056 42.056 42.022 0.034 RESID 34 (D): H 7.426 7.426 7.918 -0.492 RESID 35 (T): N 122.180 122.180 122.724 -0.544 RESID 35 (T): HA 4.223 4.223 4.033 0.190 RESID 35 (T): C 175.997 175.997 176.369 -0.372 RESID 35 (T): CA 64.686 64.686 65.433 -0.747 RESID 35 (T): CB 68.728 68.728 68.888 -0.161 RESID 35 (T): H 8.689 8.689 8.483 0.206 RESID 36 (E): N 122.403 122.403 121.832 0.571 RESID 36 (E): HA 3.698 3.698 3.950 -0.252 RESID 36 (E): C 177.497 177.497 176.340 1.157 RESID 36 (E): CA 59.317 59.317 58.381 0.936 RESID 36 (E): CB 29.107 29.107 29.284 -0.177 RESID 36 (E): H 8.818 8.818 8.654 0.164 RESID 37 (F): N 114.348 114.348 115.705 -1.357 RESID 37 (F): HA 4.857 4.857 4.917 -0.060 RESID 37 (F): C 177.191 177.191 175.307 1.884 RESID 37 (F): CA 56.463 56.463 56.310 0.153 RESID 37 (F): CB 41.086 41.086 39.451 1.635 RESID 37 (F): H 7.477 7.477 7.483 -0.006 RESID 38 (S): N 114.722 114.722 117.050 -2.328 RESID 38 (S): HA 3.822 3.822 4.587 -0.765 RESID 38 (S): C 176.516 176.516 175.559 0.957 RESID 38 (S): CA 61.996 61.996 60.819 1.177 RESID 38 (S): CB 62.761 62.761 64.088 -1.327 RESID 38 (S): H 8.546 8.546 7.717 0.829 RESID 39 (L): N 121.277 121.277 120.207 1.070 RESID 39 (L): HA 4.213 4.213 4.247 -0.034 RESID 39 (L): C 179.777 179.777 179.430 0.347 RESID 39 (L): CA 57.171 57.171 57.547 -0.376 RESID 39 (L): CB 41.340 41.340 42.397 -1.057 RESID 39 (L): H 8.115 8.115 7.473 0.642 RESID 40 (I): N 120.137 120.137 117.879 2.258 RESID 40 (I): HA 3.701 3.701 4.006 -0.305 RESID 40 (I): C 178.413 178.413 176.678 1.735 RESID 40 (I): CA 63.624 63.624 63.884 -0.260 RESID 40 (I): CB 38.778 38.778 38.090 0.688 RESID 40 (I): H 7.525 7.525 8.018 -0.493 RESID 41 (L): N 117.023 117.023 115.700 1.323 RESID 41 (L): HA 4.406 4.406 4.804 -0.398 RESID 41 (L): C 176.196 176.196 175.957 0.239 RESID 41 (L): CA 54.256 54.256 53.092 1.164 RESID 41 (L): CB 41.891 41.891 41.328 0.563 RESID 41 (L): H 7.608 7.608 7.600 0.008 RESID 42 (K): N 116.369 116.369 118.336 -1.967 RESID 42 (K): HA 4.050 4.050 4.153 -0.103 RESID 42 (K): C 177.139 177.139 177.439 -0.300 RESID 42 (K): CA 59.111 59.111 58.081 1.030 RESID 42 (K): CB 32.553 32.553 32.312 0.241 RESID 42 (K): H 6.645 6.645 7.354 -0.709 RESID 43 (S): N 115.061 115.061 113.596 1.465 RESID 43 (S): HA 4.407 4.407 4.370 0.037 RESID 43 (S): C 173.754 173.754 174.588 -0.834 RESID 43 (S): CA 58.850 58.850 59.913 -1.063 RESID 43 (S): CB 63.117 63.117 63.304 -0.188 RESID 43 (S): H 8.443 8.443 8.392 0.051 RESID 44 (R): N 119.658 119.658 118.693 0.965 RESID 44 (R): HA 4.674 4.674 4.586 0.088 RESID 44 (R): C 174.410 174.410 174.624 -0.214 RESID 44 (R): CA 52.244 52.244 54.538 -2.294 RESID 44 (R): CB 31.309 31.309 32.387 -1.078 RESID 44 (R): H 8.036 8.036 7.887 0.149 RESID 45 (S): N 116.676 116.676 114.269 2.407 RESID 45 (S): HA 4.764 4.764 4.834 -0.070 RESID 45 (S): C 175.294 175.294 175.370 -0.076 RESID 45 (S): CA 55.857 55.857 56.962 -1.105 RESID 45 (S): CB 66.828 66.828 66.183 0.645 RESID 45 (S): H 9.180 9.180 8.500 0.680 RESID 46 (N): N 118.004 118.004 119.848 -1.844 RESID 46 (N): HA 3.954 3.954 4.502 -0.548 RESID 46 (N): C 176.356 176.356 176.893 -0.537 RESID 46 (N): CA 57.734 57.734 56.180 1.554 RESID 46 (N): CB 36.901 36.901 37.713 -0.812 RESID 46 (N): H 9.005 9.005 8.878 0.127 RESID 47 (V): N 119.294 119.294 120.059 -0.765 RESID 47 (V): HA 3.422 3.422 3.542 -0.120 RESID 47 (V): C 176.899 176.899 178.145 -1.246 RESID 47 (V): CA 65.439 65.439 66.396 -0.957 RESID 47 (V): CB 31.863 31.863 31.260 0.603 RESID 47 (V): H 7.329 7.329 8.045 -0.716 RESID 48 (D): N 120.297 120.297 119.662 0.635 RESID 48 (D): HA 4.358 4.358 4.453 -0.095 RESID 48 (D): C 179.879 179.879 178.880 0.999 RESID 48 (D): CA 57.162 57.162 57.651 -0.489 RESID 48 (D): CB 41.040 41.040 40.691 0.349 RESID 48 (D): H 7.597 7.597 7.834 -0.237 RESID 49 (L): N 119.624 119.624 119.732 -0.108 RESID 49 (L): HA 3.824 3.824 4.217 -0.393 RESID 49 (L): C 176.207 176.207 178.827 -2.620 RESID 49 (L): CA 59.202 59.202 57.770 1.432 RESID 49 (L): CB 41.113 41.113 41.581 -0.468 RESID 49 (L): H 7.835 7.835 7.316 0.519 RESID 50 (K): N 119.306 119.306 120.321 -1.015 RESID 50 (K): HA 2.427 2.427 4.089 -1.662 RESID 50 (K): C 178.745 178.745 178.538 0.207 RESID 50 (K): CA 59.310 59.310 59.682 -0.372 RESID 50 (K): CB 31.906 31.906 31.965 -0.059 RESID 50 (K): H 6.788 6.788 8.095 -1.307 RESID 51 (D): N 118.721 118.721 120.152 -1.431 RESID 51 (D): HA 4.167 4.167 4.361 -0.194 RESID 51 (D): C 178.461 178.461 178.641 -0.180 RESID 51 (D): CA 56.852 56.852 57.457 -0.605 RESID 51 (D): CB 40.475 40.475 40.664 -0.189 RESID 51 (D): H 8.203 8.203 8.425 -0.222 RESID 52 (K): N 121.009 121.009 119.122 1.887 RESID 52 (K): HA 3.776 3.776 4.026 -0.250 RESID 52 (K): C 178.328 178.328 178.980 -0.652 RESID 52 (K): CA 56.841 56.841 59.160 -2.318 RESID 52 (K): CB 31.473 31.473 32.264 -0.791 RESID 52 (K): H 7.842 7.842 7.777 0.065 RESID 53 (W): N 119.577 119.577 121.010 -1.433 RESID 53 (W): HA 4.121 4.121 4.270 -0.149 RESID 53 (W): C 178.056 178.056 178.060 -0.004 RESID 53 (W): CA 59.505 59.505 61.047 -1.542 RESID 53 (W): CB 30.004 30.004 29.497 0.507 RESID 53 (W): H 8.469 8.469 7.853 0.616 RESID 54 (R): N 117.607 117.607 120.215 -2.608 RESID 54 (R): HA 3.721 3.721 3.755 -0.034 RESID 54 (R): C 177.399 177.399 177.997 -0.598 RESID 54 (R): CA 59.030 59.030 59.583 -0.553 RESID 54 (R): CB 29.401 29.401 29.853 -0.452 RESID 54 (R): H 7.527 7.527 8.407 -0.880 RESID 55 (N): N 115.552 115.552 118.213 -2.661 RESID 55 (N): HA 4.387 4.387 4.407 -0.020 RESID 55 (N): C 176.869 176.869 177.901 -1.032 RESID 55 (N): CA 55.320 55.320 56.318 -0.998 RESID 55 (N): CB 39.679 39.679 38.531 1.148 RESID 55 (N): H 7.242 7.242 8.010 -0.768 RESID 56 (I): N 117.285 117.285 117.629 -0.344 RESID 56 (I): HA 3.768 3.768 3.851 -0.083 RESID 56 (I): C 176.781 176.781 175.839 0.942 RESID 56 (I): CA 62.932 62.932 63.551 -0.619 RESID 56 (I): CB 38.341 38.341 37.983 0.358 RESID 56 (I): H 7.760 7.760 7.560 0.200 RESID 57 (S): N 116.184 116.184 114.476 1.708 RESID 57 (S): HA 3.676 3.676 4.025 -0.349 RESID 57 (S): C 174.964 174.964 176.633 -1.669 RESID 57 (S): CA 59.435 59.435 60.400 -0.965 RESID 57 (S): CB 63.062 63.062 63.004 0.058 RESID 57 (S): H 7.635 7.635 6.895 0.740 RESID 58 (V): N 119.671 119.671 121.108 -1.437 RESID 58 (V): HA 3.959 3.959 3.656 0.303 RESID 58 (V): C 176.787 176.787 175.766 1.021 RESID 58 (V): CA 63.249 63.249 65.992 -2.743 RESID 58 (V): CB 31.964 31.964 32.327 -0.363 RESID 58 (V): H 7.454 7.454 8.093 -0.639 RESID 59 (T): N 114.912 114.912 111.380 3.532 RESID 59 (T): HA 3.924 3.924 4.517 -0.593 RESID 59 (T): C 174.839 174.839 173.335 1.504 RESID 59 (T): CA 62.616 62.616 60.478 2.138 RESID 59 (T): CB 69.358 69.358 68.468 0.890 RESID 59 (T): H 7.681 7.681 7.296 0.385 RESID 60 (A): N 124.969 124.969 129.074 -4.105 RESID 60 (A): HA 4.094 4.094 4.541 -0.447 RESID 60 (A): C 177.636 177.636 178.030 -0.394 RESID 60 (A): CA 52.909 52.909 53.397 -0.487 RESID 60 (A): CB 18.757 18.757 19.518 -0.761 RESID 60 (A): H 7.939 7.939 8.093 -0.154 RESID 61 (L): N 119.572 119.572 115.148 4.424 RESID 61 (L): HA 4.150 4.150 4.491 -0.341 RESID 61 (L): C 177.260 177.260 177.078 0.182 RESID 61 (L): CA 55.183 55.183 54.921 0.262 RESID 61 (L): CB 41.901 41.901 41.953 -0.052 RESID 61 (L): H 7.812 7.812 8.083 -0.271 RESID 62 (W): N 120.635 120.635 121.452 -0.817 RESID 62 (W): HA 4.617 4.617 4.427 0.190 RESID 62 (W): C 176.752 176.752 178.289 -1.537 RESID 62 (W): CA 57.262 57.262 58.851 -1.589 RESID 62 (W): CB 29.579 29.579 29.346 0.233 RESID 62 (W): H 7.851 7.851 7.871 -0.020 RESID 63 (G): N 110.695 110.695 113.962 -3.267 RESID 63 (G): C 173.238 173.238 175.103 -1.865 RESID 63 (G): CA 45.357 45.357 45.182 0.175 RESID 63 (G): H 8.132 8.132 8.672 -0.540 N HA C CA CB H RESID 3 (A): 1.203 -0.086 ----- -0.565 -1.011 -0.278 RESID 4 (P): ----- 0.018 0.782 -0.372 -0.060 ----- RESID 5 (K): 0.684 -0.122 0.459 0.181 1.629 0.363 RESID 6 (Q): -1.064 -0.139 1.239 0.351 -0.929 0.457 RESID 7 (K): 5.248 0.104 0.418 -1.236 0.198 0.533 RESID 8 (W): 7.637 -0.435 2.298 2.314 -2.446 1.754 RESID 9 (T): 4.138 -0.181 ----- 0.787 -2.068 0.542 RESID 10 (P): ----- -0.159 1.378 0.243 -0.320 ----- RESID 11 (E): -0.453 -0.037 1.197 0.708 -0.557 -0.112 RESID 12 (E): 2.476 -0.204 0.094 0.629 2.842 0.204 RESID 13 (E): -0.783 -0.116 -0.453 1.795 0.100 0.847 RESID 14 (A): -0.630 -0.009 1.032 0.130 -0.197 -0.064 RESID 15 (A): 0.815 0.667 -0.149 0.401 0.210 0.153 RESID 16 (L): -1.228 0.056 -0.977 0.234 0.095 0.271 RESID 17 (K): -1.875 0.003 -0.020 0.795 0.891 -0.101 RESID 18 (A): 0.741 -0.081 0.832 -0.278 0.260 0.579 RESID 19 (G): 4.197 ----- -1.295 0.291 ----- 1.148 RESID 20 (V): 0.813 -0.766 1.897 -0.689 -1.145 0.454 RESID 21 (L): 4.299 -0.202 -0.426 0.849 -0.480 0.305 RESID 22 (K): -0.890 -0.151 -0.674 0.332 2.751 -0.514 RESID 23 (H): -0.012 0.010 0.634 0.138 0.770 0.572 RESID 24 (G): 4.470 ----- 0.481 -1.390 ----- 0.585 RESID 25 (T): -2.919 -1.066 -0.739 0.385 -0.730 -0.442 RESID 26 (G): -2.727 ----- -0.377 0.131 ----- -2.048 RESID 27 (K): 3.365 0.510 -0.224 -0.797 -0.086 -0.700 RESID 28 (W): -0.551 -0.100 0.367 -1.983 1.645 -0.585 RESID 29 (R): -4.273 -0.128 1.050 0.235 -0.208 0.816 RESID 30 (T): 1.613 -0.371 -0.743 -0.052 0.100 -0.319 RESID 31 (I): 1.022 -0.390 -0.789 1.613 0.520 -0.706 RESID 32 (L): -4.952 -0.317 -0.973 0.067 0.192 -0.287 RESID 33 (S): -2.128 0.131 -0.770 -1.789 0.551 -0.387 RESID 34 (D): 4.050 -0.010 0.506 -1.296 0.034 -0.492 RESID 35 (T): -0.544 0.190 -0.372 -0.747 -0.161 0.206 RESID 36 (E): 0.571 -0.252 1.157 0.936 -0.177 0.164 RESID 37 (F): -1.357 -0.060 1.884 0.153 1.635 -0.006 RESID 38 (S): -2.328 -0.765 0.957 1.177 -1.327 0.829 RESID 39 (L): 1.070 -0.034 0.347 -0.376 -1.057 0.642 RESID 40 (I): 2.258 -0.305 1.735 -0.260 0.688 -0.493 RESID 41 (L): 1.323 -0.398 0.239 1.164 0.563 0.008 RESID 42 (K): -1.967 -0.103 -0.300 1.030 0.241 -0.709 RESID 43 (S): 1.465 0.037 -0.834 -1.063 -0.188 0.051 RESID 44 (R): 0.965 0.088 -0.214 -2.294 -1.078 0.149 RESID 45 (S): 2.407 -0.070 -0.076 -1.105 0.645 0.680 RESID 46 (N): -1.844 -0.548 -0.537 1.554 -0.812 0.127 RESID 47 (V): -0.765 -0.120 -1.246 -0.957 0.603 -0.716 RESID 48 (D): 0.635 -0.095 0.999 -0.489 0.349 -0.237 RESID 49 (L): -0.108 -0.393 -2.620 1.432 -0.468 0.519 RESID 50 (K): -1.015 -1.662 0.207 -0.372 -0.059 -1.307 RESID 51 (D): -1.431 -0.194 -0.180 -0.605 -0.189 -0.222 RESID 52 (K): 1.887 -0.250 -0.652 -2.318 -0.791 0.065 RESID 53 (W): -1.433 -0.149 -0.004 -1.542 0.507 0.616 RESID 54 (R): -2.608 -0.034 -0.598 -0.553 -0.452 -0.880 RESID 55 (N): -2.661 -0.020 -1.032 -0.998 1.148 -0.768 RESID 56 (I): -0.344 -0.083 0.942 -0.619 0.358 0.200 RESID 57 (S): 1.708 -0.349 -1.669 -0.965 0.058 0.740 RESID 58 (V): -1.437 0.303 1.021 -2.743 -0.363 -0.639 RESID 59 (T): 3.532 -0.593 1.504 2.138 0.890 0.385 RESID 60 (A): -4.105 -0.447 -0.394 -0.487 -0.761 -0.154 RESID 61 (L): 4.424 -0.341 0.182 0.262 -0.052 -0.271 RESID 62 (W): -0.817 0.190 -1.537 -1.589 0.233 -0.020 RESID 63 (G): -3.267 ----- -1.865 0.175 ----- -0.540 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 60 Average Difference: -0.310 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 67 Average Difference: 0.152 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 60 Average Difference: -0.057 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 62 Average Difference: 0.125 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 57 Average Difference: -0.044 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 60 Average Difference: -0.019 +/- 0.626 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 109.154 1.388 RESID 2 (G): C 173.237 173.237 172.564 0.673 RESID 2 (G): CA 44.918 44.918 45.327 -0.409 RESID 2 (G): H 8.335 8.335 8.714 -0.379 RESID 3 (A): N 124.917 124.917 121.814 3.103 RESID 3 (A): HA 4.513 4.513 4.613 -0.100 RESID 3 (A): CA 50.370 50.370 51.863 -1.493 RESID 3 (A): CB 18.052 18.052 20.130 -2.078 RESID 3 (A): H 8.069 8.069 8.162 -0.093 RESID 4 (P): HA 4.341 4.341 4.557 -0.216 RESID 4 (P): C 177.068 177.068 175.680 1.388 RESID 4 (P): CA 63.007 63.007 63.185 -0.178 RESID 4 (P): CB 32.015 32.015 30.581 1.434 RESID 5 (K): N 121.494 121.494 121.081 0.413 RESID 5 (K): HA 4.180 4.180 4.367 -0.187 RESID 5 (K): C 176.697 176.697 176.984 -0.287 RESID 5 (K): CA 56.140 56.140 56.588 -0.448 RESID 5 (K): CB 32.871 32.871 33.465 -0.594 RESID 5 (K): H 8.376 8.376 8.491 -0.115 RESID 6 (Q): N 121.572 121.572 120.010 1.562 RESID 6 (Q): HA 4.230 4.230 4.167 0.063 RESID 6 (Q): C 176.847 176.847 175.176 1.671 RESID 6 (Q): CA 55.634 55.634 56.065 -0.431 RESID 6 (Q): CB 29.290 29.290 29.538 -0.248 RESID 6 (Q): H 8.438 8.438 8.200 0.238 RESID 7 (K): N 125.757 125.757 118.473 7.284 RESID 7 (K): HA 4.259 4.259 4.363 -0.104 RESID 7 (K): C 176.770 176.770 174.896 1.874 RESID 7 (K): CA 56.899 56.899 55.457 1.442 RESID 7 (K): CB 32.782 32.782 32.295 0.487 RESID 7 (K): H 8.500 8.500 7.633 0.867 RESID 8 (W): N 125.581 125.581 119.530 6.051 RESID 8 (W): HA 4.504 4.504 4.990 -0.486 RESID 8 (W): C 177.459 177.459 175.579 1.880 RESID 8 (W): CA 57.777 57.777 55.742 2.035 RESID 8 (W): CB 28.836 28.836 31.255 -2.418 RESID 8 (W): H 8.959 8.959 7.431 1.528 RESID 9 (T): N 115.986 115.986 114.163 1.823 RESID 9 (T): HA 4.759 4.759 5.022 -0.263 RESID 9 (T): CA 59.565 59.565 59.510 0.055 RESID 9 (T): CB 68.786 68.786 70.320 -1.534 RESID 9 (T): H 9.105 9.105 8.466 0.639 RESID 10 (P): HA 4.369 4.369 4.435 -0.066 RESID 10 (P): C 180.115 180.115 178.715 1.400 RESID 10 (P): CA 65.387 65.387 64.814 0.573 RESID 10 (P): CB 31.739 31.739 32.092 -0.353 RESID 11 (E): N 118.329 118.329 118.861 -0.532 RESID 11 (E): HA 4.065 4.065 4.025 0.040 RESID 11 (E): C 180.122 180.122 178.833 1.289 RESID 11 (E): CA 60.640 60.640 60.159 0.481 RESID 11 (E): CB 28.680 28.680 29.419 -0.739 RESID 11 (E): H 9.009 9.009 9.048 -0.039 RESID 12 (E): N 121.178 121.178 118.297 2.881 RESID 12 (E): HA 3.857 3.857 4.050 -0.193 RESID 12 (E): C 179.021 179.021 179.137 -0.116 RESID 12 (E): CA 59.900 59.900 59.832 0.068 RESID 12 (E): CB 32.276 32.276 29.130 3.146 RESID 12 (E): H 7.952 7.952 7.941 0.011 RESID 13 (E): N 118.771 118.771 119.670 -0.899 RESID 13 (E): HA 3.928 3.928 4.091 -0.163 RESID 13 (E): C 178.499 178.499 178.757 -0.258 RESID 13 (E): CA 61.052 61.052 59.293 1.759 RESID 13 (E): CB 29.552 29.552 29.217 0.335 RESID 13 (E): H 8.446 8.446 7.571 0.875 RESID 14 (A): N 120.274 120.274 121.213 -0.939 RESID 14 (A): HA 4.095 4.095 4.073 0.022 RESID 14 (A): C 180.719 180.719 179.822 0.897 RESID 14 (A): CA 55.053 55.053 54.992 0.061 RESID 14 (A): CB 18.019 18.019 18.215 -0.196 RESID 14 (A): H 8.434 8.434 8.075 0.359 RESID 15 (A): N 122.356 122.356 121.381 0.975 RESID 15 (A): HA 4.381 4.381 4.102 0.279 RESID 15 (A): C 178.553 178.553 179.066 -0.513 RESID 15 (A): CA 54.786 54.786 54.782 0.004 RESID 15 (A): CB 18.779 18.779 18.710 0.069 RESID 15 (A): H 7.900 7.900 8.072 -0.172 RESID 16 (L): N 118.626 118.626 119.878 -1.252 RESID 16 (L): HA 3.921 3.921 3.785 0.136 RESID 16 (L): C 177.536 177.536 178.520 -0.984 RESID 16 (L): CA 58.384 58.384 58.135 0.249 RESID 16 (L): CB 42.189 42.189 42.045 0.144 RESID 16 (L): H 8.182 8.182 8.165 0.017 RESID 17 (K): N 117.009 117.009 118.517 -1.508 RESID 17 (K): HA 3.906 3.906 3.706 0.200 RESID 17 (K): C 178.796 178.796 178.688 0.108 RESID 17 (K): CA 60.496 60.496 59.391 1.105 RESID 17 (K): CB 32.720 32.720 31.757 0.963 RESID 17 (K): H 8.029 8.029 8.095 -0.066 RESID 18 (A): N 121.422 121.422 120.367 1.055 RESID 18 (A): HA 4.021 4.021 4.050 -0.029 RESID 18 (A): C 180.627 180.627 179.546 1.081 RESID 18 (A): CA 54.752 54.752 54.911 -0.159 RESID 18 (A): CB 18.405 18.405 18.027 0.378 RESID 18 (A): H 8.174 8.174 7.653 0.521 RESID 19 (G): N 110.862 110.862 106.600 4.262 RESID 19 (G): C 174.803 174.803 175.941 -1.138 RESID 19 (G): CA 47.190 47.190 46.409 0.781 RESID 19 (G): H 8.503 8.503 6.991 1.512 RESID 20 (V): N 123.677 123.677 122.763 0.914 RESID 20 (V): HA 3.166 3.166 3.347 -0.181 RESID 20 (V): C 179.632 179.632 177.182 2.450 RESID 20 (V): CA 65.603 65.603 65.928 -0.325 RESID 20 (V): CB 30.946 30.946 31.669 -0.723 RESID 20 (V): H 8.106 8.106 7.220 0.886 RESID 21 (L): N 122.348 122.348 118.301 4.047 RESID 21 (L): HA 3.894 3.894 4.026 -0.132 RESID 21 (L): C 178.085 178.085 178.417 -0.332 RESID 21 (L): CA 58.028 58.028 57.203 0.825 RESID 21 (L): CB 41.401 41.401 41.750 -0.349 RESID 21 (L): H 7.817 7.817 7.373 0.444 RESID 22 (K): N 117.663 117.663 118.214 -0.551 RESID 22 (K): HA 3.837 3.837 3.947 -0.110 RESID 22 (K): C 177.740 177.740 178.285 -0.545 RESID 22 (K): CA 59.206 59.206 58.614 0.592 RESID 22 (K): CB 35.176 35.176 32.340 2.836 RESID 22 (K): H 7.520 7.520 7.769 -0.249 RESID 23 (H): N 113.904 113.904 113.052 0.852 RESID 23 (H): HA 4.625 4.625 4.675 -0.050 RESID 23 (H): C 176.122 176.122 175.462 0.660 RESID 23 (H): CA 57.211 57.211 56.567 0.644 RESID 23 (H): CB 33.414 33.414 33.194 0.220 RESID 23 (H): H 8.311 8.311 7.718 0.593 RESID 24 (G): N 110.098 110.098 107.623 2.475 RESID 24 (G): C 173.041 173.041 172.443 0.598 RESID 24 (G): CA 43.563 43.563 44.930 -1.367 RESID 24 (G): H 8.158 8.158 7.415 0.743 RESID 25 (T): N 108.590 108.590 115.174 -6.584 RESID 25 (T): HA 3.123 3.123 3.577 -0.454 RESID 25 (T): C 174.866 174.866 175.997 -1.131 RESID 25 (T): CA 61.992 61.992 63.582 -1.590 RESID 25 (T): CB 69.110 69.110 69.231 -0.121 RESID 25 (T): H 7.826 7.826 8.144 -0.318 RESID 26 (G): N 106.794 106.794 113.984 -7.190 RESID 26 (G): C 173.988 173.988 174.148 -0.160 RESID 26 (G): CA 45.639 45.639 44.405 1.234 RESID 26 (G): H 5.553 5.553 8.261 -2.708 RESID 27 (K): N 122.617 122.617 121.974 0.643 RESID 27 (K): HA 4.499 4.499 4.293 0.206 RESID 27 (K): C 176.586 176.586 176.258 0.328 RESID 27 (K): CA 53.590 53.590 54.922 -1.332 RESID 27 (K): CB 30.298 30.298 30.225 0.073 RESID 27 (K): H 7.025 7.025 7.390 -0.365 RESID 28 (W): N 119.816 119.816 121.994 -2.178 RESID 28 (W): HA 4.130 4.130 4.256 -0.126 RESID 28 (W): C 178.012 178.012 178.100 -0.088 RESID 28 (W): CA 58.414 58.414 61.127 -2.713 RESID 28 (W): CB 30.008 30.008 28.648 1.360 RESID 28 (W): H 6.384 6.384 7.273 -0.889 RESID 29 (R): N 115.616 115.616 119.283 -3.667 RESID 29 (R): HA 3.963 3.963 4.078 -0.115 RESID 29 (R): C 178.821 178.821 178.270 0.551 RESID 29 (R): CA 59.381 59.381 60.213 -0.832 RESID 29 (R): CB 29.366 29.366 29.827 -0.461 RESID 29 (R): H 8.465 8.465 8.585 -0.120 RESID 30 (T): N 118.439 118.439 115.939 2.500 RESID 30 (T): HA 3.594 3.594 4.072 -0.478 RESID 30 (T): C 176.351 176.351 177.011 -0.660 RESID 30 (T): CA 66.347 66.347 66.709 -0.362 RESID 30 (T): CB 68.157 68.157 68.581 -0.424 RESID 30 (T): H 7.451 7.451 7.963 -0.512 RESID 31 (I): N 121.530 121.530 121.718 -0.188 RESID 31 (I): HA 3.403 3.403 3.937 -0.534 RESID 31 (I): C 176.326 176.326 177.252 -0.926 RESID 31 (I): CA 66.885 66.885 65.553 1.332 RESID 31 (I): CB 38.320 38.320 37.938 0.382 RESID 31 (I): H 7.551 7.551 8.444 -0.893 RESID 32 (L): N 113.721 113.721 119.223 -5.502 RESID 32 (L): HA 3.871 3.871 4.275 -0.404 RESID 32 (L): C 177.633 177.633 177.988 -0.355 RESID 32 (L): CA 56.846 56.846 56.328 0.518 RESID 32 (L): CB 42.246 42.246 42.477 -0.231 RESID 32 (L): H 7.317 7.317 8.297 -0.980 RESID 33 (S): N 110.515 110.515 112.470 -1.955 RESID 33 (S): HA 4.442 4.442 4.366 0.076 RESID 33 (S): C 173.479 173.479 174.232 -0.753 RESID 33 (S): CA 58.210 58.210 59.852 -1.641 RESID 33 (S): CB 64.194 64.194 63.806 0.389 RESID 33 (S): H 7.389 7.389 7.661 -0.272 RESID 34 (D): N 125.920 125.920 122.062 3.858 RESID 34 (D): HA 4.617 4.617 4.673 -0.056 RESID 34 (D): C 178.020 178.020 177.568 0.452 RESID 34 (D): CA 53.652 53.652 54.529 -0.877 RESID 34 (D): CB 42.056 42.056 41.677 0.379 RESID 34 (D): H 7.426 7.426 7.904 -0.478 RESID 35 (T): N 122.180 122.180 123.035 -0.855 RESID 35 (T): HA 4.223 4.223 4.006 0.217 RESID 35 (T): C 175.997 175.997 176.257 -0.260 RESID 35 (T): CA 64.686 64.686 66.172 -1.486 RESID 35 (T): CB 68.728 68.728 68.711 0.017 RESID 35 (T): H 8.689 8.689 8.674 0.015 RESID 36 (E): N 122.403 122.403 121.956 0.447 RESID 36 (E): HA 3.698 3.698 3.838 -0.140 RESID 36 (E): C 177.497 177.497 176.366 1.131 RESID 36 (E): CA 59.317 59.317 58.216 1.101 RESID 36 (E): CB 29.107 29.107 29.003 0.104 RESID 36 (E): H 8.818 8.818 7.911 0.907 RESID 37 (F): N 114.348 114.348 113.139 1.209 RESID 37 (F): HA 4.857 4.857 4.749 0.108 RESID 37 (F): C 177.191 177.191 175.022 2.169 RESID 37 (F): CA 56.463 56.463 56.405 0.058 RESID 37 (F): CB 41.086 41.086 39.035 2.051 RESID 37 (F): H 7.477 7.477 7.791 -0.314 RESID 38 (S): N 114.722 114.722 117.344 -2.622 RESID 38 (S): HA 3.822 3.822 4.571 -0.749 RESID 38 (S): C 176.516 176.516 175.949 0.567 RESID 38 (S): CA 61.996 61.996 60.315 1.681 RESID 38 (S): CB 62.761 62.761 63.594 -0.833 RESID 38 (S): H 8.546 8.546 7.663 0.883 RESID 39 (L): N 121.277 121.277 120.995 0.282 RESID 39 (L): HA 4.213 4.213 4.133 0.080 RESID 39 (L): C 179.777 179.777 179.409 0.368 RESID 39 (L): CA 57.171 57.171 58.004 -0.833 RESID 39 (L): CB 41.340 41.340 41.917 -0.577 RESID 39 (L): H 8.115 8.115 7.636 0.479 RESID 40 (I): N 120.137 120.137 116.232 3.905 RESID 40 (I): HA 3.701 3.701 3.956 -0.255 RESID 40 (I): C 178.413 178.413 176.656 1.757 RESID 40 (I): CA 63.624 63.624 62.952 0.672 RESID 40 (I): CB 38.778 38.778 37.367 1.411 RESID 40 (I): H 7.525 7.525 8.295 -0.770 RESID 41 (L): N 117.023 117.023 115.111 1.912 RESID 41 (L): HA 4.406 4.406 4.706 -0.300 RESID 41 (L): C 176.196 176.196 175.982 0.214 RESID 41 (L): CA 54.256 54.256 53.098 1.158 RESID 41 (L): CB 41.891 41.891 41.303 0.588 RESID 41 (L): H 7.608 7.608 7.207 0.401 RESID 42 (K): N 116.369 116.369 118.260 -1.891 RESID 42 (K): HA 4.050 4.050 4.241 -0.191 RESID 42 (K): C 177.139 177.139 177.286 -0.147 RESID 42 (K): CA 59.111 59.111 57.995 1.116 RESID 42 (K): CB 32.553 32.553 32.461 0.092 RESID 42 (K): H 6.645 6.645 7.300 -0.655 RESID 43 (S): N 115.061 115.061 114.171 0.890 RESID 43 (S): HA 4.407 4.407 4.272 0.135 RESID 43 (S): C 173.754 173.754 174.508 -0.754 RESID 43 (S): CA 58.850 58.850 60.228 -1.378 RESID 43 (S): CB 63.117 63.117 63.492 -0.374 RESID 43 (S): H 8.443 8.443 8.545 -0.102 RESID 44 (R): N 119.658 119.658 120.074 -0.416 RESID 44 (R): HA 4.674 4.674 4.641 0.033 RESID 44 (R): C 174.410 174.410 174.714 -0.304 RESID 44 (R): CA 52.244 52.244 54.246 -2.002 RESID 44 (R): CB 31.309 31.309 32.040 -0.731 RESID 44 (R): H 8.036 8.036 7.881 0.155 RESID 45 (S): N 116.676 116.676 113.644 3.032 RESID 45 (S): HA 4.764 4.764 4.755 0.009 RESID 45 (S): C 175.294 175.294 175.090 0.204 RESID 45 (S): CA 55.857 55.857 56.590 -0.733 RESID 45 (S): CB 66.828 66.828 65.842 0.986 RESID 45 (S): H 9.180 9.180 8.216 0.964 RESID 46 (N): N 118.004 118.004 119.745 -1.741 RESID 46 (N): HA 3.954 3.954 4.445 -0.491 RESID 46 (N): C 176.356 176.356 177.195 -0.839 RESID 46 (N): CA 57.734 57.734 56.118 1.616 RESID 46 (N): CB 36.901 36.901 37.894 -0.993 RESID 46 (N): H 9.005 9.005 8.787 0.218 RESID 47 (V): N 119.294 119.294 118.694 0.600 RESID 47 (V): HA 3.422 3.422 3.658 -0.236 RESID 47 (V): C 176.899 176.899 177.287 -0.388 RESID 47 (V): CA 65.439 65.439 65.449 -0.010 RESID 47 (V): CB 31.863 31.863 31.773 0.090 RESID 47 (V): H 7.329 7.329 7.899 -0.570 RESID 48 (D): N 120.297 120.297 120.006 0.291 RESID 48 (D): HA 4.358 4.358 4.479 -0.121 RESID 48 (D): C 179.879 179.879 178.447 1.432 RESID 48 (D): CA 57.162 57.162 57.269 -0.107 RESID 48 (D): CB 41.040 41.040 40.930 0.110 RESID 48 (D): H 7.597 7.597 7.773 -0.176 RESID 49 (L): N 119.624 119.624 119.997 -0.373 RESID 49 (L): HA 3.824 3.824 3.981 -0.157 RESID 49 (L): C 176.207 176.207 178.553 -2.346 RESID 49 (L): CA 59.202 59.202 58.352 0.850 RESID 49 (L): CB 41.113 41.113 41.591 -0.478 RESID 49 (L): H 7.835 7.835 7.743 0.092 RESID 50 (K): N 119.306 119.306 117.212 2.094 RESID 50 (K): HA 2.427 2.427 2.938 -0.511 RESID 50 (K): C 178.745 178.745 178.352 0.393 RESID 50 (K): CA 59.310 59.310 58.352 0.958 RESID 50 (K): CB 31.906 31.906 30.747 1.159 RESID 50 (K): H 6.788 6.788 7.355 -0.567 RESID 51 (D): N 118.721 118.721 120.644 -1.923 RESID 51 (D): HA 4.167 4.167 4.300 -0.133 RESID 51 (D): C 178.461 178.461 178.424 0.037 RESID 51 (D): CA 56.852 56.852 57.235 -0.383 RESID 51 (D): CB 40.475 40.475 40.781 -0.306 RESID 51 (D): H 8.203 8.203 7.577 0.626 RESID 52 (K): N 121.009 121.009 119.186 1.823 RESID 52 (K): HA 3.776 3.776 4.035 -0.259 RESID 52 (K): C 178.328 178.328 178.721 -0.393 RESID 52 (K): CA 56.841 56.841 59.133 -2.292 RESID 52 (K): CB 31.473 31.473 32.186 -0.713 RESID 52 (K): H 7.842 7.842 8.187 -0.345 RESID 53 (W): N 119.577 119.577 120.647 -1.070 RESID 53 (W): HA 4.121 4.121 4.298 -0.177 RESID 53 (W): C 178.056 178.056 177.847 0.209 RESID 53 (W): CA 59.505 59.505 59.626 -0.121 RESID 53 (W): CB 30.004 30.004 29.728 0.276 RESID 53 (W): H 8.469 8.469 7.830 0.639 RESID 54 (R): N 117.607 117.607 119.571 -1.964 RESID 54 (R): HA 3.721 3.721 3.729 -0.008 RESID 54 (R): C 177.399 177.399 178.141 -0.742 RESID 54 (R): CA 59.030 59.030 59.055 -0.025 RESID 54 (R): CB 29.401 29.401 29.906 -0.505 RESID 54 (R): H 7.527 7.527 7.895 -0.368 RESID 55 (N): N 115.552 115.552 118.205 -2.653 RESID 55 (N): HA 4.387 4.387 4.458 -0.071 RESID 55 (N): C 176.869 176.869 177.493 -0.624 RESID 55 (N): CA 55.320 55.320 56.135 -0.815 RESID 55 (N): CB 39.679 39.679 38.728 0.951 RESID 55 (N): H 7.242 7.242 7.733 -0.491 RESID 56 (I): N 117.285 117.285 117.684 -0.399 RESID 56 (I): HA 3.768 3.768 3.946 -0.178 RESID 56 (I): C 176.781 176.781 175.896 0.885 RESID 56 (I): CA 62.932 62.932 63.139 -0.207 RESID 56 (I): CB 38.341 38.341 38.343 -0.002 RESID 56 (I): H 7.760 7.760 7.649 0.111 RESID 57 (S): N 116.184 116.184 113.959 2.225 RESID 57 (S): HA 3.676 3.676 4.073 -0.397 RESID 57 (S): C 174.964 174.964 176.286 -1.322 RESID 57 (S): CA 59.435 59.435 59.830 -0.395 RESID 57 (S): CB 63.062 63.062 63.405 -0.343 RESID 57 (S): H 7.635 7.635 7.243 0.392 RESID 58 (V): N 119.671 119.671 120.028 -0.357 RESID 58 (V): HA 3.959 3.959 3.735 0.224 RESID 58 (V): C 176.787 176.787 175.787 1.000 RESID 58 (V): CA 63.249 63.249 64.820 -1.571 RESID 58 (V): CB 31.964 31.964 32.290 -0.326 RESID 58 (V): H 7.454 7.454 7.546 -0.092 RESID 59 (T): N 114.912 114.912 113.582 1.330 RESID 59 (T): HA 3.924 3.924 4.502 -0.578 RESID 59 (T): C 174.839 174.839 173.496 1.343 RESID 59 (T): CA 62.616 62.616 60.410 2.206 RESID 59 (T): CB 69.358 69.358 68.629 0.729 RESID 59 (T): H 7.681 7.681 7.720 -0.039 RESID 60 (A): N 124.969 124.969 128.041 -3.072 RESID 60 (A): HA 4.094 4.094 4.655 -0.561 RESID 60 (A): C 177.636 177.636 177.703 -0.067 RESID 60 (A): CA 52.909 52.909 52.913 -0.004 RESID 60 (A): CB 18.757 18.757 20.359 -1.602 RESID 60 (A): H 7.939 7.939 8.098 -0.159 RESID 61 (L): N 119.572 119.572 114.558 5.014 RESID 61 (L): HA 4.150 4.150 4.748 -0.598 RESID 61 (L): C 177.260 177.260 176.672 0.588 RESID 61 (L): CA 55.183 55.183 53.285 1.897 RESID 61 (L): CB 41.901 41.901 41.651 0.250 RESID 61 (L): H 7.812 7.812 7.953 -0.141 RESID 62 (W): N 120.635 120.635 121.347 -0.712 RESID 62 (W): HA 4.617 4.617 4.439 0.178 RESID 62 (W): C 176.752 176.752 176.409 0.343 RESID 62 (W): CA 57.262 57.262 57.736 -0.474 RESID 62 (W): CB 29.579 29.579 29.401 0.178 RESID 62 (W): H 7.851 7.851 7.718 0.133 RESID 63 (G): N 110.695 110.695 111.540 -0.845 RESID 63 (G): C 173.238 173.238 174.120 -0.882 RESID 63 (G): CA 45.357 45.357 44.818 0.539 RESID 63 (G): H 8.132 8.132 8.570 -0.438 N HA C CA CB H RESID 3 (A): 3.103 -0.100 ----- -1.493 -2.078 -0.093 RESID 4 (P): ----- -0.216 1.388 -0.178 1.434 ----- RESID 5 (K): 0.413 -0.187 -0.287 -0.448 -0.594 -0.115 RESID 6 (Q): 1.562 0.063 1.671 -0.431 -0.248 0.238 RESID 7 (K): 7.284 -0.104 1.874 1.442 0.487 0.867 RESID 8 (W): 6.051 -0.486 1.880 2.035 -2.418 1.528 RESID 9 (T): 1.823 -0.263 ----- 0.055 -1.534 0.639 RESID 10 (P): ----- -0.066 1.400 0.573 -0.353 ----- RESID 11 (E): -0.532 0.040 1.289 0.481 -0.739 -0.039 RESID 12 (E): 2.881 -0.193 -0.116 0.068 3.146 0.011 RESID 13 (E): -0.899 -0.163 -0.258 1.759 0.335 0.875 RESID 14 (A): -0.939 0.022 0.897 0.061 -0.196 0.359 RESID 15 (A): 0.975 0.279 -0.513 0.004 0.069 -0.172 RESID 16 (L): -1.252 0.136 -0.984 0.249 0.144 0.017 RESID 17 (K): -1.508 0.200 0.108 1.105 0.963 -0.066 RESID 18 (A): 1.055 -0.029 1.081 -0.159 0.378 0.521 RESID 19 (G): 4.262 ----- -1.138 0.781 ----- 1.512 RESID 20 (V): 0.914 -0.181 2.450 -0.325 -0.723 0.886 RESID 21 (L): 4.047 -0.132 -0.332 0.825 -0.349 0.444 RESID 22 (K): -0.551 -0.110 -0.545 0.592 2.836 -0.249 RESID 23 (H): 0.852 -0.050 0.660 0.644 0.220 0.593 RESID 24 (G): 2.475 ----- 0.598 -1.367 ----- 0.743 RESID 25 (T): -6.584 -0.454 -1.131 -1.590 -0.121 -0.318 RESID 26 (G): -7.190 ----- -0.160 1.234 ----- -2.708 RESID 27 (K): 0.643 0.206 0.328 -1.332 0.073 -0.365 RESID 28 (W): -2.178 -0.126 -0.088 -2.713 1.360 -0.889 RESID 29 (R): -3.667 -0.115 0.551 -0.832 -0.461 -0.120 RESID 30 (T): 2.500 -0.478 -0.660 -0.362 -0.424 -0.512 RESID 31 (I): -0.188 -0.534 -0.926 1.332 0.382 -0.893 RESID 32 (L): -5.502 -0.404 -0.355 0.518 -0.231 -0.980 RESID 33 (S): -1.955 0.076 -0.753 -1.641 0.389 -0.272 RESID 34 (D): 3.858 -0.056 0.452 -0.877 0.379 -0.478 RESID 35 (T): -0.855 0.217 -0.260 -1.486 0.017 0.015 RESID 36 (E): 0.447 -0.140 1.131 1.101 0.104 0.907 RESID 37 (F): 1.209 0.108 2.169 0.058 2.051 -0.314 RESID 38 (S): -2.622 -0.749 0.567 1.681 -0.833 0.883 RESID 39 (L): 0.282 0.080 0.368 -0.833 -0.577 0.479 RESID 40 (I): 3.905 -0.255 1.757 0.672 1.411 -0.770 RESID 41 (L): 1.912 -0.300 0.214 1.158 0.588 0.401 RESID 42 (K): -1.891 -0.191 -0.147 1.116 0.092 -0.655 RESID 43 (S): 0.890 0.135 -0.754 -1.378 -0.374 -0.102 RESID 44 (R): -0.416 0.033 -0.304 -2.002 -0.731 0.155 RESID 45 (S): 3.032 0.009 0.204 -0.733 0.986 0.964 RESID 46 (N): -1.741 -0.491 -0.839 1.616 -0.993 0.218 RESID 47 (V): 0.600 -0.236 -0.388 -0.010 0.090 -0.570 RESID 48 (D): 0.291 -0.121 1.432 -0.107 0.110 -0.176 RESID 49 (L): -0.373 -0.157 -2.346 0.850 -0.478 0.092 RESID 50 (K): 2.094 -0.511 0.393 0.958 1.159 -0.567 RESID 51 (D): -1.923 -0.133 0.037 -0.383 -0.306 0.626 RESID 52 (K): 1.823 -0.259 -0.393 -2.292 -0.713 -0.345 RESID 53 (W): -1.070 -0.177 0.209 -0.121 0.276 0.639 RESID 54 (R): -1.964 -0.008 -0.742 -0.025 -0.505 -0.368 RESID 55 (N): -2.653 -0.071 -0.624 -0.815 0.951 -0.491 RESID 56 (I): -0.399 -0.178 0.885 -0.207 -0.002 0.111 RESID 57 (S): 2.225 -0.397 -1.322 -0.395 -0.343 0.392 RESID 58 (V): -0.357 0.224 1.000 -1.571 -0.326 -0.092 RESID 59 (T): 1.330 -0.578 1.343 2.206 0.729 -0.039 RESID 60 (A): -3.072 -0.561 -0.067 -0.004 -1.602 -0.159 RESID 61 (L): 5.014 -0.598 0.588 1.897 0.250 -0.141 RESID 62 (W): -0.712 0.178 0.343 -0.474 0.178 0.133 RESID 63 (G): -0.845 ----- -0.882 0.539 ----- -0.438 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 60 Average Difference: -0.288 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 67 Average Difference: 0.118 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 60 Average Difference: -0.210 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 62 Average Difference: -0.010 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 57 Average Difference: -0.059 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 60 Average Difference: -0.023 +/- 0.668 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 111.728 -1.186 RESID 2 (G): C 173.237 173.237 172.387 0.850 RESID 2 (G): CA 44.918 44.918 45.461 -0.542 RESID 2 (G): H 8.335 8.335 8.395 -0.060 RESID 3 (A): N 124.917 124.917 121.780 3.137 RESID 3 (A): HA 4.513 4.513 4.650 -0.137 RESID 3 (A): CA 50.370 50.370 51.456 -1.086 RESID 3 (A): CB 18.052 18.052 19.972 -1.920 RESID 3 (A): H 8.069 8.069 8.184 -0.115 RESID 4 (P): HA 4.341 4.341 4.396 -0.055 RESID 4 (P): C 177.068 177.068 176.811 0.257 RESID 4 (P): CA 63.007 63.007 64.966 -1.959 RESID 4 (P): CB 32.015 32.015 32.332 -0.317 RESID 5 (K): N 121.494 121.494 116.081 5.413 RESID 5 (K): HA 4.180 4.180 4.313 -0.133 RESID 5 (K): C 176.697 176.697 177.641 -0.944 RESID 5 (K): CA 56.140 56.140 56.544 -0.404 RESID 5 (K): CB 32.871 32.871 32.362 0.509 RESID 5 (K): H 8.376 8.376 7.592 0.784 RESID 6 (Q): N 121.572 121.572 119.260 2.312 RESID 6 (Q): HA 4.230 4.230 3.937 0.293 RESID 6 (Q): C 176.847 176.847 175.614 1.233 RESID 6 (Q): CA 55.634 55.634 57.448 -1.814 RESID 6 (Q): CB 29.290 29.290 28.915 0.376 RESID 6 (Q): H 8.438 8.438 7.985 0.453 RESID 7 (K): N 125.757 125.757 117.412 8.345 RESID 7 (K): HA 4.259 4.259 4.146 0.113 RESID 7 (K): C 176.770 176.770 175.868 0.902 RESID 7 (K): CA 56.899 56.899 54.864 2.035 RESID 7 (K): CB 32.782 32.782 33.378 -0.596 RESID 7 (K): H 8.500 8.500 7.429 1.071 RESID 8 (W): N 125.581 125.581 123.054 2.527 RESID 8 (W): HA 4.504 4.504 4.553 -0.049 RESID 8 (W): C 177.459 177.459 176.816 0.643 RESID 8 (W): CA 57.777 57.777 57.379 0.398 RESID 8 (W): CB 28.836 28.836 29.970 -1.134 RESID 8 (W): H 8.959 8.959 8.151 0.808 RESID 9 (T): N 115.986 115.986 110.681 5.305 RESID 9 (T): HA 4.759 4.759 4.859 -0.100 RESID 9 (T): CA 59.565 59.565 59.431 0.133 RESID 9 (T): CB 68.786 68.786 69.767 -0.981 RESID 9 (T): H 9.105 9.105 8.395 0.710 RESID 10 (P): HA 4.369 4.369 4.383 -0.014 RESID 10 (P): C 180.115 180.115 178.892 1.223 RESID 10 (P): CA 65.387 65.387 65.249 0.138 RESID 10 (P): CB 31.739 31.739 32.097 -0.358 RESID 11 (E): N 118.329 118.329 118.468 -0.139 RESID 11 (E): HA 4.065 4.065 4.067 -0.002 RESID 11 (E): C 180.122 180.122 178.896 1.226 RESID 11 (E): CA 60.640 60.640 59.967 0.673 RESID 11 (E): CB 28.680 28.680 29.238 -0.558 RESID 11 (E): H 9.009 9.009 9.095 -0.086 RESID 12 (E): N 121.178 121.178 118.497 2.681 RESID 12 (E): HA 3.857 3.857 4.053 -0.196 RESID 12 (E): C 179.021 179.021 178.846 0.175 RESID 12 (E): CA 59.900 59.900 59.714 0.186 RESID 12 (E): CB 32.276 32.276 29.337 2.939 RESID 12 (E): H 7.952 7.952 7.692 0.260 RESID 13 (E): N 118.771 118.771 120.050 -1.279 RESID 13 (E): HA 3.928 3.928 3.934 -0.006 RESID 13 (E): C 178.499 178.499 178.637 -0.138 RESID 13 (E): CA 61.052 61.052 59.256 1.796 RESID 13 (E): CB 29.552 29.552 29.277 0.275 RESID 13 (E): H 8.446 8.446 7.735 0.711 RESID 14 (A): N 120.274 120.274 121.077 -0.803 RESID 14 (A): HA 4.095 4.095 4.046 0.049 RESID 14 (A): C 180.719 180.719 179.548 1.171 RESID 14 (A): CA 55.053 55.053 55.072 -0.019 RESID 14 (A): CB 18.019 18.019 18.238 -0.218 RESID 14 (A): H 8.434 8.434 7.918 0.516 RESID 15 (A): N 122.356 122.356 120.912 1.444 RESID 15 (A): HA 4.381 4.381 4.023 0.358 RESID 15 (A): C 178.553 178.553 179.176 -0.623 RESID 15 (A): CA 54.786 54.786 54.681 0.105 RESID 15 (A): CB 18.779 18.779 18.505 0.274 RESID 15 (A): H 7.900 7.900 7.819 0.081 RESID 16 (L): N 118.626 118.626 119.834 -1.208 RESID 16 (L): HA 3.921 3.921 3.723 0.198 RESID 16 (L): C 177.536 177.536 178.376 -0.840 RESID 16 (L): CA 58.384 58.384 57.989 0.395 RESID 16 (L): CB 42.189 42.189 41.600 0.589 RESID 16 (L): H 8.182 8.182 8.038 0.144 RESID 17 (K): N 117.009 117.009 118.524 -1.515 RESID 17 (K): HA 3.906 3.906 3.728 0.178 RESID 17 (K): C 178.796 178.796 178.728 0.068 RESID 17 (K): CA 60.496 60.496 59.494 1.002 RESID 17 (K): CB 32.720 32.720 31.785 0.935 RESID 17 (K): H 8.029 8.029 7.593 0.436 RESID 18 (A): N 121.422 121.422 120.796 0.626 RESID 18 (A): HA 4.021 4.021 4.077 -0.056 RESID 18 (A): C 180.627 180.627 179.707 0.920 RESID 18 (A): CA 54.752 54.752 55.050 -0.298 RESID 18 (A): CB 18.405 18.405 18.051 0.354 RESID 18 (A): H 8.174 8.174 7.597 0.577 RESID 19 (G): N 110.862 110.862 106.379 4.483 RESID 19 (G): C 174.803 174.803 176.223 -1.420 RESID 19 (G): CA 47.190 47.190 46.839 0.351 RESID 19 (G): H 8.503 8.503 7.336 1.167 RESID 20 (V): N 123.677 123.677 122.771 0.906 RESID 20 (V): HA 3.166 3.166 3.783 -0.617 RESID 20 (V): C 179.632 179.632 177.548 2.084 RESID 20 (V): CA 65.603 65.603 65.983 -0.380 RESID 20 (V): CB 30.946 30.946 32.028 -1.082 RESID 20 (V): H 8.106 8.106 7.539 0.567 RESID 21 (L): N 122.348 122.348 118.949 3.399 RESID 21 (L): HA 3.894 3.894 4.033 -0.139 RESID 21 (L): C 178.085 178.085 178.652 -0.567 RESID 21 (L): CA 58.028 58.028 57.551 0.477 RESID 21 (L): CB 41.401 41.401 41.984 -0.584 RESID 21 (L): H 7.817 7.817 7.908 -0.091 RESID 22 (K): N 117.663 117.663 118.268 -0.605 RESID 22 (K): HA 3.837 3.837 4.062 -0.225 RESID 22 (K): C 177.740 177.740 178.355 -0.615 RESID 22 (K): CA 59.206 59.206 58.861 0.345 RESID 22 (K): CB 35.176 35.176 32.405 2.771 RESID 22 (K): H 7.520 7.520 7.991 -0.471 RESID 23 (H): N 113.904 113.904 113.668 0.236 RESID 23 (H): HA 4.625 4.625 4.706 -0.081 RESID 23 (H): C 176.122 176.122 175.070 1.052 RESID 23 (H): CA 57.211 57.211 55.732 1.479 RESID 23 (H): CB 33.414 33.414 32.898 0.516 RESID 23 (H): H 8.311 8.311 7.724 0.587 RESID 24 (G): N 110.098 110.098 107.874 2.224 RESID 24 (G): C 173.041 173.041 172.699 0.342 RESID 24 (G): CA 43.563 43.563 44.482 -0.919 RESID 24 (G): H 8.158 8.158 7.644 0.514 RESID 25 (T): N 108.590 108.590 116.184 -7.594 RESID 25 (T): HA 3.123 3.123 4.403 -1.280 RESID 25 (T): C 174.866 174.866 176.138 -1.272 RESID 25 (T): CA 61.992 61.992 64.144 -2.151 RESID 25 (T): CB 69.110 69.110 69.197 -0.087 RESID 25 (T): H 7.826 7.826 8.344 -0.518 RESID 26 (G): N 106.794 106.794 115.737 -8.943 RESID 26 (G): C 173.988 173.988 174.705 -0.717 RESID 26 (G): CA 45.639 45.639 45.188 0.451 RESID 26 (G): H 5.553 5.553 8.916 -3.363 RESID 27 (K): N 122.617 122.617 123.887 -1.270 RESID 27 (K): HA 4.499 4.499 4.255 0.244 RESID 27 (K): C 176.586 176.586 176.447 0.139 RESID 27 (K): CA 53.590 53.590 53.680 -0.090 RESID 27 (K): CB 30.298 30.298 30.311 -0.013 RESID 27 (K): H 7.025 7.025 7.702 -0.677 RESID 28 (W): N 119.816 119.816 120.756 -0.940 RESID 28 (W): HA 4.130 4.130 3.859 0.271 RESID 28 (W): C 178.012 178.012 177.316 0.696 RESID 28 (W): CA 58.414 58.414 59.792 -1.378 RESID 28 (W): CB 30.008 30.008 28.158 1.850 RESID 28 (W): H 6.384 6.384 7.502 -1.118 RESID 29 (R): N 115.616 115.616 120.020 -4.404 RESID 29 (R): HA 3.963 3.963 4.149 -0.186 RESID 29 (R): C 178.821 178.821 177.908 0.913 RESID 29 (R): CA 59.381 59.381 59.256 0.125 RESID 29 (R): CB 29.366 29.366 28.953 0.413 RESID 29 (R): H 8.465 8.465 7.361 1.104 RESID 30 (T): N 118.439 118.439 116.420 2.019 RESID 30 (T): HA 3.594 3.594 3.948 -0.354 RESID 30 (T): C 176.351 176.351 176.954 -0.603 RESID 30 (T): CA 66.347 66.347 66.208 0.139 RESID 30 (T): CB 68.157 68.157 68.159 -0.002 RESID 30 (T): H 7.451 7.451 7.675 -0.224 RESID 31 (I): N 121.530 121.530 120.642 0.888 RESID 31 (I): HA 3.403 3.403 3.739 -0.336 RESID 31 (I): C 176.326 176.326 178.308 -1.982 RESID 31 (I): CA 66.885 66.885 65.350 1.535 RESID 31 (I): CB 38.320 38.320 37.461 0.859 RESID 31 (I): H 7.551 7.551 8.377 -0.826 RESID 32 (L): N 113.721 113.721 120.072 -6.351 RESID 32 (L): HA 3.871 3.871 4.195 -0.324 RESID 32 (L): C 177.633 177.633 178.095 -0.462 RESID 32 (L): CA 56.846 56.846 56.506 0.340 RESID 32 (L): CB 42.246 42.246 41.867 0.378 RESID 32 (L): H 7.317 7.317 7.602 -0.285 RESID 33 (S): N 110.515 110.515 111.007 -0.492 RESID 33 (S): HA 4.442 4.442 4.342 0.100 RESID 33 (S): C 173.479 173.479 173.627 -0.148 RESID 33 (S): CA 58.210 58.210 59.203 -0.993 RESID 33 (S): CB 64.194 64.194 63.672 0.522 RESID 33 (S): H 7.389 7.389 7.745 -0.356 RESID 34 (D): N 125.920 125.920 121.246 4.674 RESID 34 (D): HA 4.617 4.617 4.701 -0.084 RESID 34 (D): C 178.020 178.020 177.286 0.734 RESID 34 (D): CA 53.652 53.652 53.419 0.233 RESID 34 (D): CB 42.056 42.056 41.756 0.300 RESID 34 (D): H 7.426 7.426 7.417 0.009 RESID 35 (T): N 122.180 122.180 122.420 -0.240 RESID 35 (T): HA 4.223 4.223 4.012 0.211 RESID 35 (T): C 175.997 175.997 176.178 -0.181 RESID 35 (T): CA 64.686 64.686 65.510 -0.824 RESID 35 (T): CB 68.728 68.728 68.545 0.183 RESID 35 (T): H 8.689 8.689 8.735 -0.046 RESID 36 (E): N 122.403 122.403 121.766 0.637 RESID 36 (E): HA 3.698 3.698 3.880 -0.182 RESID 36 (E): C 177.497 177.497 176.497 1.000 RESID 36 (E): CA 59.317 59.317 58.365 0.952 RESID 36 (E): CB 29.107 29.107 29.077 0.030 RESID 36 (E): H 8.818 8.818 7.787 1.031 RESID 37 (F): N 114.348 114.348 114.595 -0.247 RESID 37 (F): HA 4.857 4.857 4.871 -0.014 RESID 37 (F): C 177.191 177.191 175.190 2.001 RESID 37 (F): CA 56.463 56.463 56.259 0.204 RESID 37 (F): CB 41.086 41.086 39.518 1.568 RESID 37 (F): H 7.477 7.477 7.570 -0.093 RESID 38 (S): N 114.722 114.722 116.467 -1.745 RESID 38 (S): HA 3.822 3.822 4.607 -0.785 RESID 38 (S): C 176.516 176.516 175.621 0.895 RESID 38 (S): CA 61.996 61.996 60.300 1.696 RESID 38 (S): CB 62.761 62.761 64.151 -1.390 RESID 38 (S): H 8.546 8.546 7.706 0.840 RESID 39 (L): N 121.277 121.277 120.248 1.029 RESID 39 (L): HA 4.213 4.213 4.184 0.029 RESID 39 (L): C 179.777 179.777 179.367 0.410 RESID 39 (L): CA 57.171 57.171 57.727 -0.556 RESID 39 (L): CB 41.340 41.340 42.424 -1.084 RESID 39 (L): H 8.115 8.115 7.356 0.759 RESID 40 (I): N 120.137 120.137 117.750 2.387 RESID 40 (I): HA 3.701 3.701 3.987 -0.286 RESID 40 (I): C 178.413 178.413 176.599 1.814 RESID 40 (I): CA 63.624 63.624 63.775 -0.151 RESID 40 (I): CB 38.778 38.778 38.103 0.675 RESID 40 (I): H 7.525 7.525 7.984 -0.459 RESID 41 (L): N 117.023 117.023 116.665 0.358 RESID 41 (L): HA 4.406 4.406 4.695 -0.289 RESID 41 (L): C 176.196 176.196 175.979 0.217 RESID 41 (L): CA 54.256 54.256 53.251 1.005 RESID 41 (L): CB 41.891 41.891 40.986 0.905 RESID 41 (L): H 7.608 7.608 7.674 -0.066 RESID 42 (K): N 116.369 116.369 117.961 -1.592 RESID 42 (K): HA 4.050 4.050 4.197 -0.147 RESID 42 (K): C 177.139 177.139 177.586 -0.447 RESID 42 (K): CA 59.111 59.111 57.992 1.119 RESID 42 (K): CB 32.553 32.553 32.308 0.245 RESID 42 (K): H 6.645 6.645 7.362 -0.717 RESID 43 (S): N 115.061 115.061 114.574 0.487 RESID 43 (S): HA 4.407 4.407 4.299 0.108 RESID 43 (S): C 173.754 173.754 174.719 -0.965 RESID 43 (S): CA 58.850 58.850 60.443 -1.593 RESID 43 (S): CB 63.117 63.117 63.447 -0.330 RESID 43 (S): H 8.443 8.443 8.516 -0.073 RESID 44 (R): N 119.658 119.658 118.940 0.718 RESID 44 (R): HA 4.674 4.674 4.531 0.143 RESID 44 (R): C 174.410 174.410 174.258 0.152 RESID 44 (R): CA 52.244 52.244 55.376 -3.132 RESID 44 (R): CB 31.309 31.309 32.025 -0.716 RESID 44 (R): H 8.036 8.036 7.863 0.173 RESID 45 (S): N 116.676 116.676 113.993 2.683 RESID 45 (S): HA 4.764 4.764 4.723 0.041 RESID 45 (S): C 175.294 175.294 175.451 -0.157 RESID 45 (S): CA 55.857 55.857 56.615 -0.758 RESID 45 (S): CB 66.828 66.828 65.975 0.853 RESID 45 (S): H 9.180 9.180 8.273 0.907 RESID 46 (N): N 118.004 118.004 120.453 -2.449 RESID 46 (N): HA 3.954 3.954 4.434 -0.480 RESID 46 (N): C 176.356 176.356 177.379 -1.023 RESID 46 (N): CA 57.734 57.734 56.643 1.091 RESID 46 (N): CB 36.901 36.901 38.431 -1.530 RESID 46 (N): H 9.005 9.005 8.765 0.240 RESID 47 (V): N 119.294 119.294 118.901 0.393 RESID 47 (V): HA 3.422 3.422 3.469 -0.047 RESID 47 (V): C 176.899 176.899 177.016 -0.117 RESID 47 (V): CA 65.439 65.439 65.476 -0.037 RESID 47 (V): CB 31.863 31.863 31.578 0.285 RESID 47 (V): H 7.329 7.329 7.940 -0.611 RESID 48 (D): N 120.297 120.297 120.039 0.258 RESID 48 (D): HA 4.358 4.358 4.444 -0.086 RESID 48 (D): C 179.879 179.879 178.706 1.173 RESID 48 (D): CA 57.162 57.162 57.533 -0.371 RESID 48 (D): CB 41.040 41.040 40.618 0.422 RESID 48 (D): H 7.597 7.597 7.854 -0.257 RESID 49 (L): N 119.624 119.624 120.338 -0.714 RESID 49 (L): HA 3.824 3.824 4.104 -0.280 RESID 49 (L): C 176.207 176.207 178.657 -2.450 RESID 49 (L): CA 59.202 59.202 58.186 1.016 RESID 49 (L): CB 41.113 41.113 41.384 -0.271 RESID 49 (L): H 7.835 7.835 7.508 0.327 RESID 50 (K): N 119.306 119.306 117.893 1.413 RESID 50 (K): HA 2.427 2.427 4.016 -1.589 RESID 50 (K): C 178.745 178.745 178.823 -0.078 RESID 50 (K): CA 59.310 59.310 59.649 -0.339 RESID 50 (K): CB 31.906 31.906 31.654 0.252 RESID 50 (K): H 6.788 6.788 7.926 -1.138 RESID 51 (D): N 118.721 118.721 120.464 -1.743 RESID 51 (D): HA 4.167 4.167 4.432 -0.265 RESID 51 (D): C 178.461 178.461 178.453 0.008 RESID 51 (D): CA 56.852 56.852 57.498 -0.646 RESID 51 (D): CB 40.475 40.475 40.985 -0.510 RESID 51 (D): H 8.203 8.203 7.812 0.391 RESID 52 (K): N 121.009 121.009 120.167 0.842 RESID 52 (K): HA 3.776 3.776 4.022 -0.246 RESID 52 (K): C 178.328 178.328 179.331 -1.003 RESID 52 (K): CA 56.841 56.841 59.417 -2.576 RESID 52 (K): CB 31.473 31.473 32.197 -0.724 RESID 52 (K): H 7.842 7.842 8.141 -0.299 RESID 53 (W): N 119.577 119.577 119.564 0.013 RESID 53 (W): HA 4.121 4.121 4.325 -0.204 RESID 53 (W): C 178.056 178.056 178.817 -0.761 RESID 53 (W): CA 59.505 59.505 59.808 -0.303 RESID 53 (W): CB 30.004 30.004 29.521 0.483 RESID 53 (W): H 8.469 8.469 8.742 -0.273 RESID 54 (R): N 117.607 117.607 120.220 -2.613 RESID 54 (R): HA 3.721 3.721 3.969 -0.248 RESID 54 (R): C 177.399 177.399 178.053 -0.654 RESID 54 (R): CA 59.030 59.030 59.578 -0.548 RESID 54 (R): CB 29.401 29.401 30.272 -0.871 RESID 54 (R): H 7.527 7.527 7.933 -0.406 RESID 55 (N): N 115.552 115.552 117.791 -2.239 RESID 55 (N): HA 4.387 4.387 4.496 -0.109 RESID 55 (N): C 176.869 176.869 177.837 -0.968 RESID 55 (N): CA 55.320 55.320 56.245 -0.925 RESID 55 (N): CB 39.679 39.679 38.407 1.272 RESID 55 (N): H 7.242 7.242 8.361 -1.119 RESID 56 (I): N 117.285 117.285 117.737 -0.452 RESID 56 (I): HA 3.768 3.768 4.097 -0.329 RESID 56 (I): C 176.781 176.781 177.081 -0.300 RESID 56 (I): CA 62.932 62.932 63.164 -0.232 RESID 56 (I): CB 38.341 38.341 38.268 0.073 RESID 56 (I): H 7.760 7.760 7.677 0.083 RESID 57 (S): N 116.184 116.184 114.292 1.892 RESID 57 (S): HA 3.676 3.676 4.506 -0.830 RESID 57 (S): C 174.964 174.964 175.251 -0.287 RESID 57 (S): CA 59.435 59.435 59.147 0.288 RESID 57 (S): CB 63.062 63.062 63.309 -0.247 RESID 57 (S): H 7.635 7.635 7.437 0.198 RESID 58 (V): N 119.671 119.671 120.326 -0.655 RESID 58 (V): HA 3.959 3.959 4.195 -0.236 RESID 58 (V): C 176.787 176.787 175.685 1.102 RESID 58 (V): CA 63.249 63.249 63.092 0.157 RESID 58 (V): CB 31.964 31.964 32.927 -0.963 RESID 58 (V): H 7.454 7.454 7.435 0.019 RESID 59 (T): N 114.912 114.912 116.023 -1.111 RESID 59 (T): HA 3.924 3.924 4.658 -0.734 RESID 59 (T): C 174.839 174.839 173.709 1.130 RESID 59 (T): CA 62.616 62.616 60.683 1.933 RESID 59 (T): CB 69.358 69.358 68.567 0.791 RESID 59 (T): H 7.681 7.681 7.907 -0.226 RESID 60 (A): N 124.969 124.969 130.280 -5.311 RESID 60 (A): HA 4.094 4.094 4.561 -0.467 RESID 60 (A): C 177.636 177.636 177.827 -0.191 RESID 60 (A): CA 52.909 52.909 53.456 -0.547 RESID 60 (A): CB 18.757 18.757 19.149 -0.392 RESID 60 (A): H 7.939 7.939 8.619 -0.680 RESID 61 (L): N 119.572 119.572 114.147 5.425 RESID 61 (L): HA 4.150 4.150 4.585 -0.435 RESID 61 (L): C 177.260 177.260 177.158 0.102 RESID 61 (L): CA 55.183 55.183 54.849 0.334 RESID 61 (L): CB 41.901 41.901 42.048 -0.147 RESID 61 (L): H 7.812 7.812 7.563 0.249 RESID 62 (W): N 120.635 120.635 121.962 -1.327 RESID 62 (W): HA 4.617 4.617 4.407 0.210 RESID 62 (W): C 176.752 176.752 177.322 -0.570 RESID 62 (W): CA 57.262 57.262 59.520 -2.258 RESID 62 (W): CB 29.579 29.579 28.625 0.954 RESID 62 (W): H 7.851 7.851 8.036 -0.185 RESID 63 (G): N 110.695 110.695 111.514 -0.819 RESID 63 (G): C 173.238 173.238 174.828 -1.590 RESID 63 (G): CA 45.357 45.357 44.609 0.748 RESID 63 (G): H 8.132 8.132 8.340 -0.208 N HA C CA CB H RESID 3 (A): 3.137 -0.137 ----- -1.086 -1.920 -0.115 RESID 4 (P): ----- -0.055 0.257 -1.959 -0.317 ----- RESID 5 (K): 5.413 -0.133 -0.944 -0.404 0.509 0.784 RESID 6 (Q): 2.312 0.293 1.233 -1.814 0.376 0.453 RESID 7 (K): 8.345 0.113 0.902 2.035 -0.596 1.071 RESID 8 (W): 2.527 -0.049 0.643 0.398 -1.134 0.808 RESID 9 (T): 5.305 -0.100 ----- 0.133 -0.981 0.710 RESID 10 (P): ----- -0.014 1.223 0.138 -0.358 ----- RESID 11 (E): -0.139 -0.002 1.226 0.673 -0.558 -0.086 RESID 12 (E): 2.681 -0.196 0.175 0.186 2.939 0.260 RESID 13 (E): -1.279 -0.006 -0.138 1.796 0.275 0.711 RESID 14 (A): -0.803 0.049 1.171 -0.019 -0.218 0.516 RESID 15 (A): 1.444 0.358 -0.623 0.105 0.274 0.081 RESID 16 (L): -1.208 0.198 -0.840 0.395 0.589 0.144 RESID 17 (K): -1.515 0.178 0.068 1.002 0.935 0.436 RESID 18 (A): 0.626 -0.056 0.920 -0.298 0.354 0.577 RESID 19 (G): 4.483 ----- -1.420 0.351 ----- 1.167 RESID 20 (V): 0.906 -0.617 2.084 -0.380 -1.082 0.567 RESID 21 (L): 3.399 -0.139 -0.567 0.477 -0.584 -0.091 RESID 22 (K): -0.605 -0.225 -0.615 0.345 2.771 -0.471 RESID 23 (H): 0.236 -0.081 1.052 1.479 0.516 0.587 RESID 24 (G): 2.224 ----- 0.342 -0.919 ----- 0.514 RESID 25 (T): -7.594 -1.280 -1.272 -2.151 -0.087 -0.518 RESID 26 (G): -8.943 ----- -0.717 0.451 ----- -3.363 RESID 27 (K): -1.270 0.244 0.139 -0.090 -0.013 -0.677 RESID 28 (W): -0.940 0.271 0.696 -1.378 1.850 -1.118 RESID 29 (R): -4.404 -0.186 0.913 0.125 0.413 1.104 RESID 30 (T): 2.019 -0.354 -0.603 0.139 -0.002 -0.224 RESID 31 (I): 0.888 -0.336 -1.982 1.535 0.859 -0.826 RESID 32 (L): -6.351 -0.324 -0.462 0.340 0.378 -0.285 RESID 33 (S): -0.492 0.100 -0.148 -0.993 0.522 -0.356 RESID 34 (D): 4.674 -0.084 0.734 0.233 0.300 0.009 RESID 35 (T): -0.240 0.211 -0.181 -0.824 0.183 -0.046 RESID 36 (E): 0.637 -0.182 1.000 0.952 0.030 1.031 RESID 37 (F): -0.247 -0.014 2.001 0.204 1.568 -0.093 RESID 38 (S): -1.745 -0.785 0.895 1.696 -1.390 0.840 RESID 39 (L): 1.029 0.029 0.410 -0.556 -1.084 0.759 RESID 40 (I): 2.387 -0.286 1.814 -0.151 0.675 -0.459 RESID 41 (L): 0.358 -0.289 0.217 1.005 0.905 -0.066 RESID 42 (K): -1.592 -0.147 -0.447 1.119 0.245 -0.717 RESID 43 (S): 0.487 0.108 -0.965 -1.593 -0.330 -0.073 RESID 44 (R): 0.718 0.143 0.152 -3.132 -0.716 0.173 RESID 45 (S): 2.683 0.041 -0.157 -0.758 0.853 0.907 RESID 46 (N): -2.449 -0.480 -1.023 1.091 -1.530 0.240 RESID 47 (V): 0.393 -0.047 -0.117 -0.037 0.285 -0.611 RESID 48 (D): 0.258 -0.086 1.173 -0.371 0.422 -0.257 RESID 49 (L): -0.714 -0.280 -2.450 1.016 -0.271 0.327 RESID 50 (K): 1.413 -1.589 -0.078 -0.339 0.252 -1.138 RESID 51 (D): -1.743 -0.265 0.008 -0.646 -0.510 0.391 RESID 52 (K): 0.842 -0.246 -1.003 -2.576 -0.724 -0.299 RESID 53 (W): 0.013 -0.204 -0.761 -0.303 0.483 -0.273 RESID 54 (R): -2.613 -0.248 -0.654 -0.548 -0.871 -0.406 RESID 55 (N): -2.239 -0.109 -0.968 -0.925 1.272 -1.119 RESID 56 (I): -0.452 -0.329 -0.300 -0.232 0.073 0.083 RESID 57 (S): 1.892 -0.830 -0.287 0.288 -0.247 0.198 RESID 58 (V): -0.655 -0.236 1.102 0.157 -0.963 0.019 RESID 59 (T): -1.111 -0.734 1.130 1.933 0.791 -0.226 RESID 60 (A): -5.311 -0.467 -0.191 -0.547 -0.392 -0.680 RESID 61 (L): 5.425 -0.435 0.102 0.334 -0.147 0.249 RESID 62 (W): -1.327 0.210 -0.570 -2.258 0.954 -0.185 RESID 63 (G): -0.819 ----- -1.590 0.748 ----- -0.208 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 60 Average Difference: -0.153 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 67 Average Difference: 0.177 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 60 Average Difference: -0.043 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 62 Average Difference: 0.080 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 57 Average Difference: -0.102 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 60 Average Difference: -0.011 +/- 0.722 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.303 0.239 RESID 2 (G): C 173.237 173.237 172.886 0.351 RESID 2 (G): CA 44.918 44.918 44.844 0.074 RESID 2 (G): H 8.335 8.335 10.145 -1.810 RESID 3 (A): N 124.917 124.917 125.164 -0.247 RESID 3 (A): HA 4.513 4.513 5.290 -0.777 RESID 3 (A): CA 50.370 50.370 51.814 -1.444 RESID 3 (A): CB 18.052 18.052 20.654 -2.602 RESID 3 (A): H 8.069 8.069 8.824 -0.755 RESID 4 (P): HA 4.341 4.341 4.395 -0.054 RESID 4 (P): C 177.068 177.068 176.594 0.474 RESID 4 (P): CA 63.007 63.007 63.446 -0.439 RESID 4 (P): CB 32.015 32.015 31.849 0.166 RESID 5 (K): N 121.494 121.494 118.345 3.149 RESID 5 (K): HA 4.180 4.180 3.987 0.193 RESID 5 (K): C 176.697 176.697 175.589 1.108 RESID 5 (K): CA 56.140 56.140 56.787 -0.647 RESID 5 (K): CB 32.871 32.871 30.084 2.787 RESID 5 (K): H 8.376 8.376 8.504 -0.128 RESID 6 (Q): N 121.572 121.572 118.819 2.753 RESID 6 (Q): HA 4.230 4.230 4.427 -0.197 RESID 6 (Q): C 176.847 176.847 176.361 0.486 RESID 6 (Q): CA 55.634 55.634 55.032 0.602 RESID 6 (Q): CB 29.290 29.290 30.304 -1.014 RESID 6 (Q): H 8.438 8.438 8.058 0.380 RESID 7 (K): N 125.757 125.757 121.198 4.559 RESID 7 (K): HA 4.259 4.259 4.018 0.241 RESID 7 (K): C 176.770 176.770 176.850 -0.080 RESID 7 (K): CA 56.899 56.899 57.541 -0.642 RESID 7 (K): CB 32.782 32.782 32.125 0.657 RESID 7 (K): H 8.500 8.500 8.299 0.201 RESID 8 (W): N 125.581 125.581 117.998 7.583 RESID 8 (W): HA 4.504 4.504 4.520 -0.016 RESID 8 (W): C 177.459 177.459 176.453 1.006 RESID 8 (W): CA 57.777 57.777 56.931 0.846 RESID 8 (W): CB 28.836 28.836 29.965 -1.129 RESID 8 (W): H 8.959 8.959 7.355 1.604 RESID 9 (T): N 115.986 115.986 109.113 6.873 RESID 9 (T): HA 4.759 4.759 4.889 -0.130 RESID 9 (T): CA 59.565 59.565 59.282 0.283 RESID 9 (T): CB 68.786 68.786 70.792 -2.006 RESID 9 (T): H 9.105 9.105 8.341 0.764 RESID 10 (P): HA 4.369 4.369 4.550 -0.181 RESID 10 (P): C 180.115 180.115 178.773 1.342 RESID 10 (P): CA 65.387 65.387 64.740 0.647 RESID 10 (P): CB 31.739 31.739 32.207 -0.468 RESID 11 (E): N 118.329 118.329 118.746 -0.417 RESID 11 (E): HA 4.065 4.065 4.028 0.037 RESID 11 (E): C 180.122 180.122 178.855 1.267 RESID 11 (E): CA 60.640 60.640 60.194 0.446 RESID 11 (E): CB 28.680 28.680 29.398 -0.718 RESID 11 (E): H 9.009 9.009 9.077 -0.068 RESID 12 (E): N 121.178 121.178 118.459 2.719 RESID 12 (E): HA 3.857 3.857 4.043 -0.186 RESID 12 (E): C 179.021 179.021 178.932 0.089 RESID 12 (E): CA 59.900 59.900 59.314 0.586 RESID 12 (E): CB 32.276 32.276 29.319 2.957 RESID 12 (E): H 7.952 7.952 7.841 0.111 RESID 13 (E): N 118.771 118.771 119.981 -1.210 RESID 13 (E): HA 3.928 3.928 3.917 0.011 RESID 13 (E): C 178.499 178.499 178.897 -0.398 RESID 13 (E): CA 61.052 61.052 59.250 1.802 RESID 13 (E): CB 29.552 29.552 29.491 0.060 RESID 13 (E): H 8.446 8.446 7.621 0.825 RESID 14 (A): N 120.274 120.274 121.077 -0.803 RESID 14 (A): HA 4.095 4.095 4.103 -0.008 RESID 14 (A): C 180.719 180.719 179.661 1.058 RESID 14 (A): CA 55.053 55.053 54.986 0.067 RESID 14 (A): CB 18.019 18.019 18.284 -0.265 RESID 14 (A): H 8.434 8.434 8.223 0.211 RESID 15 (A): N 122.356 122.356 121.191 1.165 RESID 15 (A): HA 4.381 4.381 4.159 0.222 RESID 15 (A): C 178.553 178.553 179.199 -0.646 RESID 15 (A): CA 54.786 54.786 54.749 0.037 RESID 15 (A): CB 18.779 18.779 18.677 0.102 RESID 15 (A): H 7.900 7.900 8.044 -0.144 RESID 16 (L): N 118.626 118.626 120.047 -1.421 RESID 16 (L): HA 3.921 3.921 3.795 0.126 RESID 16 (L): C 177.536 177.536 178.451 -0.915 RESID 16 (L): CA 58.384 58.384 58.152 0.232 RESID 16 (L): CB 42.189 42.189 41.665 0.524 RESID 16 (L): H 8.182 8.182 8.214 -0.032 RESID 17 (K): N 117.009 117.009 118.446 -1.437 RESID 17 (K): HA 3.906 3.906 3.798 0.108 RESID 17 (K): C 178.796 178.796 178.732 0.064 RESID 17 (K): CA 60.496 60.496 59.083 1.413 RESID 17 (K): CB 32.720 32.720 31.603 1.117 RESID 17 (K): H 8.029 8.029 7.608 0.421 RESID 18 (A): N 121.422 121.422 120.898 0.524 RESID 18 (A): HA 4.021 4.021 4.055 -0.034 RESID 18 (A): C 180.627 180.627 179.682 0.945 RESID 18 (A): CA 54.752 54.752 54.963 -0.211 RESID 18 (A): CB 18.405 18.405 17.977 0.428 RESID 18 (A): H 8.174 8.174 7.605 0.569 RESID 19 (G): N 110.862 110.862 106.723 4.139 RESID 19 (G): C 174.803 174.803 176.121 -1.318 RESID 19 (G): CA 47.190 47.190 46.799 0.391 RESID 19 (G): H 8.503 8.503 7.371 1.132 RESID 20 (V): N 123.677 123.677 122.963 0.714 RESID 20 (V): HA 3.166 3.166 3.676 -0.510 RESID 20 (V): C 179.632 179.632 177.555 2.077 RESID 20 (V): CA 65.603 65.603 66.056 -0.453 RESID 20 (V): CB 30.946 30.946 31.973 -1.027 RESID 20 (V): H 8.106 8.106 7.641 0.465 RESID 21 (L): N 122.348 122.348 118.465 3.883 RESID 21 (L): HA 3.894 3.894 4.054 -0.160 RESID 21 (L): C 178.085 178.085 178.699 -0.614 RESID 21 (L): CA 58.028 58.028 57.451 0.577 RESID 21 (L): CB 41.401 41.401 42.010 -0.608 RESID 21 (L): H 7.817 7.817 7.804 0.013 RESID 22 (K): N 117.663 117.663 117.794 -0.131 RESID 22 (K): HA 3.837 3.837 4.054 -0.217 RESID 22 (K): C 177.740 177.740 177.846 -0.106 RESID 22 (K): CA 59.206 59.206 58.835 0.371 RESID 22 (K): CB 35.176 35.176 32.461 2.715 RESID 22 (K): H 7.520 7.520 7.815 -0.295 RESID 23 (H): N 113.904 113.904 113.930 -0.026 RESID 23 (H): HA 4.625 4.625 4.662 -0.037 RESID 23 (H): C 176.122 176.122 174.874 1.248 RESID 23 (H): CA 57.211 57.211 55.922 1.289 RESID 23 (H): CB 33.414 33.414 33.268 0.146 RESID 23 (H): H 8.311 8.311 7.721 0.590 RESID 24 (G): N 110.098 110.098 108.017 2.081 RESID 24 (G): C 173.041 173.041 172.393 0.648 RESID 24 (G): CA 43.563 43.563 44.926 -1.363 RESID 24 (G): H 8.158 8.158 7.517 0.641 RESID 25 (T): N 108.590 108.590 116.846 -8.256 RESID 25 (T): HA 3.123 3.123 4.214 -1.091 RESID 25 (T): C 174.866 174.866 175.346 -0.480 RESID 25 (T): CA 61.992 61.992 64.508 -2.516 RESID 25 (T): CB 69.110 69.110 69.092 0.018 RESID 25 (T): H 7.826 7.826 8.447 -0.621 RESID 26 (G): N 106.794 106.794 115.367 -8.573 RESID 26 (G): C 173.988 173.988 174.122 -0.134 RESID 26 (G): CA 45.639 45.639 44.487 1.152 RESID 26 (G): H 5.553 5.553 8.414 -2.861 RESID 27 (K): N 122.617 122.617 123.033 -0.416 RESID 27 (K): HA 4.499 4.499 4.304 0.195 RESID 27 (K): C 176.586 176.586 176.030 0.556 RESID 27 (K): CA 53.590 53.590 54.639 -1.049 RESID 27 (K): CB 30.298 30.298 29.828 0.470 RESID 27 (K): H 7.025 7.025 7.519 -0.494 RESID 28 (W): N 119.816 119.816 122.852 -3.036 RESID 28 (W): HA 4.130 4.130 4.013 0.117 RESID 28 (W): C 178.012 178.012 177.735 0.277 RESID 28 (W): CA 58.414 58.414 59.603 -1.189 RESID 28 (W): CB 30.008 30.008 28.466 1.542 RESID 28 (W): H 6.384 6.384 7.341 -0.957 RESID 29 (R): N 115.616 115.616 119.199 -3.583 RESID 29 (R): HA 3.963 3.963 4.132 -0.169 RESID 29 (R): C 178.821 178.821 178.007 0.814 RESID 29 (R): CA 59.381 59.381 59.500 -0.119 RESID 29 (R): CB 29.366 29.366 29.322 0.044 RESID 29 (R): H 8.465 8.465 8.519 -0.054 RESID 30 (T): N 118.439 118.439 115.973 2.466 RESID 30 (T): HA 3.594 3.594 4.137 -0.543 RESID 30 (T): C 176.351 176.351 176.338 0.013 RESID 30 (T): CA 66.347 66.347 66.720 -0.373 RESID 30 (T): CB 68.157 68.157 68.632 -0.475 RESID 30 (T): H 7.451 7.451 7.721 -0.270 RESID 31 (I): N 121.530 121.530 121.501 0.029 RESID 31 (I): HA 3.403 3.403 3.824 -0.421 RESID 31 (I): C 176.326 176.326 177.043 -0.717 RESID 31 (I): CA 66.885 66.885 65.385 1.500 RESID 31 (I): CB 38.320 38.320 37.701 0.619 RESID 31 (I): H 7.551 7.551 8.221 -0.670 RESID 32 (L): N 113.721 113.721 117.059 -3.338 RESID 32 (L): HA 3.871 3.871 4.239 -0.368 RESID 32 (L): C 177.633 177.633 177.643 -0.010 RESID 32 (L): CA 56.846 56.846 56.505 0.341 RESID 32 (L): CB 42.246 42.246 42.227 0.019 RESID 32 (L): H 7.317 7.317 7.817 -0.500 RESID 33 (S): N 110.515 110.515 112.240 -1.725 RESID 33 (S): HA 4.442 4.442 4.376 0.066 RESID 33 (S): C 173.479 173.479 174.770 -1.291 RESID 33 (S): CA 58.210 58.210 59.319 -1.109 RESID 33 (S): CB 64.194 64.194 63.677 0.517 RESID 33 (S): H 7.389 7.389 7.487 -0.098 RESID 34 (D): N 125.920 125.920 122.344 3.576 RESID 34 (D): HA 4.617 4.617 4.671 -0.054 RESID 34 (D): C 178.020 178.020 177.549 0.471 RESID 34 (D): CA 53.652 53.652 54.116 -0.464 RESID 34 (D): CB 42.056 42.056 41.228 0.827 RESID 34 (D): H 7.426 7.426 8.082 -0.656 RESID 35 (T): N 122.180 122.180 122.726 -0.546 RESID 35 (T): HA 4.223 4.223 3.992 0.231 RESID 35 (T): C 175.997 175.997 176.141 -0.144 RESID 35 (T): CA 64.686 64.686 65.937 -1.251 RESID 35 (T): CB 68.728 68.728 68.729 -0.001 RESID 35 (T): H 8.689 8.689 8.583 0.106 RESID 36 (E): N 122.403 122.403 120.707 1.696 RESID 36 (E): HA 3.698 3.698 3.902 -0.204 RESID 36 (E): C 177.497 177.497 176.781 0.716 RESID 36 (E): CA 59.317 59.317 58.441 0.876 RESID 36 (E): CB 29.107 29.107 29.327 -0.220 RESID 36 (E): H 8.818 8.818 7.890 0.928 RESID 37 (F): N 114.348 114.348 114.443 -0.095 RESID 37 (F): HA 4.857 4.857 4.883 -0.026 RESID 37 (F): C 177.191 177.191 175.327 1.864 RESID 37 (F): CA 56.463 56.463 57.180 -0.717 RESID 37 (F): CB 41.086 41.086 40.091 0.995 RESID 37 (F): H 7.477 7.477 7.997 -0.520 RESID 38 (S): N 114.722 114.722 118.003 -3.281 RESID 38 (S): HA 3.822 3.822 4.455 -0.633 RESID 38 (S): C 176.516 176.516 175.648 0.868 RESID 38 (S): CA 61.996 61.996 60.851 1.145 RESID 38 (S): CB 62.761 62.761 63.969 -1.208 RESID 38 (S): H 8.546 8.546 7.665 0.881 RESID 39 (L): N 121.277 121.277 121.088 0.189 RESID 39 (L): HA 4.213 4.213 4.144 0.069 RESID 39 (L): C 179.777 179.777 179.102 0.675 RESID 39 (L): CA 57.171 57.171 57.352 -0.181 RESID 39 (L): CB 41.340 41.340 42.246 -0.906 RESID 39 (L): H 8.115 8.115 7.324 0.791 RESID 40 (I): N 120.137 120.137 115.934 4.203 RESID 40 (I): HA 3.701 3.701 4.034 -0.333 RESID 40 (I): C 178.413 178.413 176.496 1.917 RESID 40 (I): CA 63.624 63.624 63.498 0.126 RESID 40 (I): CB 38.778 38.778 38.221 0.557 RESID 40 (I): H 7.525 7.525 7.972 -0.447 RESID 41 (L): N 117.023 117.023 116.650 0.373 RESID 41 (L): HA 4.406 4.406 4.683 -0.277 RESID 41 (L): C 176.196 176.196 176.049 0.147 RESID 41 (L): CA 54.256 54.256 53.515 0.741 RESID 41 (L): CB 41.891 41.891 40.816 1.075 RESID 41 (L): H 7.608 7.608 7.644 -0.036 RESID 42 (K): N 116.369 116.369 117.469 -1.100 RESID 42 (K): HA 4.050 4.050 4.208 -0.158 RESID 42 (K): C 177.139 177.139 177.550 -0.411 RESID 42 (K): CA 59.111 59.111 57.831 1.280 RESID 42 (K): CB 32.553 32.553 32.454 0.099 RESID 42 (K): H 6.645 6.645 7.494 -0.849 RESID 43 (S): N 115.061 115.061 114.430 0.631 RESID 43 (S): HA 4.407 4.407 4.243 0.164 RESID 43 (S): C 173.754 173.754 174.476 -0.722 RESID 43 (S): CA 58.850 58.850 59.818 -0.968 RESID 43 (S): CB 63.117 63.117 63.382 -0.265 RESID 43 (S): H 8.443 8.443 8.568 -0.125 RESID 44 (R): N 119.658 119.658 119.557 0.101 RESID 44 (R): HA 4.674 4.674 4.557 0.117 RESID 44 (R): C 174.410 174.410 174.490 -0.080 RESID 44 (R): CA 52.244 52.244 54.379 -2.135 RESID 44 (R): CB 31.309 31.309 32.191 -0.882 RESID 44 (R): H 8.036 8.036 7.863 0.173 RESID 45 (S): N 116.676 116.676 113.595 3.081 RESID 45 (S): HA 4.764 4.764 4.725 0.039 RESID 45 (S): C 175.294 175.294 175.554 -0.260 RESID 45 (S): CA 55.857 55.857 55.670 0.187 RESID 45 (S): CB 66.828 66.828 65.765 1.063 RESID 45 (S): H 9.180 9.180 8.290 0.890 RESID 46 (N): N 118.004 118.004 120.749 -2.745 RESID 46 (N): HA 3.954 3.954 4.364 -0.410 RESID 46 (N): C 176.356 176.356 176.849 -0.493 RESID 46 (N): CA 57.734 57.734 56.428 1.306 RESID 46 (N): CB 36.901 36.901 37.617 -0.716 RESID 46 (N): H 9.005 9.005 8.760 0.245 RESID 47 (V): N 119.294 119.294 119.852 -0.558 RESID 47 (V): HA 3.422 3.422 3.612 -0.190 RESID 47 (V): C 176.899 176.899 177.479 -0.580 RESID 47 (V): CA 65.439 65.439 65.580 -0.141 RESID 47 (V): CB 31.863 31.863 31.220 0.643 RESID 47 (V): H 7.329 7.329 8.055 -0.726 RESID 48 (D): N 120.297 120.297 120.085 0.212 RESID 48 (D): HA 4.358 4.358 4.431 -0.073 RESID 48 (D): C 179.879 179.879 178.806 1.073 RESID 48 (D): CA 57.162 57.162 57.041 0.121 RESID 48 (D): CB 41.040 41.040 40.474 0.566 RESID 48 (D): H 7.597 7.597 7.797 -0.200 RESID 49 (L): N 119.624 119.624 119.691 -0.067 RESID 49 (L): HA 3.824 3.824 3.988 -0.164 RESID 49 (L): C 176.207 176.207 178.474 -2.267 RESID 49 (L): CA 59.202 59.202 57.952 1.250 RESID 49 (L): CB 41.113 41.113 41.258 -0.145 RESID 49 (L): H 7.835 7.835 7.529 0.306 RESID 50 (K): N 119.306 119.306 117.313 1.993 RESID 50 (K): HA 2.427 2.427 2.825 -0.398 RESID 50 (K): C 178.745 178.745 178.454 0.291 RESID 50 (K): CA 59.310 59.310 58.163 1.147 RESID 50 (K): CB 31.906 31.906 30.690 1.216 RESID 50 (K): H 6.788 6.788 7.411 -0.623 RESID 51 (D): N 118.721 118.721 121.025 -2.304 RESID 51 (D): HA 4.167 4.167 4.357 -0.190 RESID 51 (D): C 178.461 178.461 178.385 0.076 RESID 51 (D): CA 56.852 56.852 57.143 -0.291 RESID 51 (D): CB 40.475 40.475 40.802 -0.327 RESID 51 (D): H 8.203 8.203 7.549 0.654 RESID 52 (K): N 121.009 121.009 120.365 0.644 RESID 52 (K): HA 3.776 3.776 4.104 -0.328 RESID 52 (K): C 178.328 178.328 179.007 -0.679 RESID 52 (K): CA 56.841 56.841 59.466 -2.625 RESID 52 (K): CB 31.473 31.473 32.311 -0.838 RESID 52 (K): H 7.842 7.842 8.333 -0.491 RESID 53 (W): N 119.577 119.577 119.521 0.056 RESID 53 (W): HA 4.121 4.121 4.371 -0.250 RESID 53 (W): C 178.056 178.056 178.783 -0.727 RESID 53 (W): CA 59.505 59.505 60.111 -0.606 RESID 53 (W): CB 30.004 30.004 29.735 0.269 RESID 53 (W): H 8.469 8.469 8.014 0.455 RESID 54 (R): N 117.607 117.607 119.715 -2.108 RESID 54 (R): HA 3.721 3.721 4.009 -0.288 RESID 54 (R): C 177.399 177.399 177.778 -0.379 RESID 54 (R): CA 59.030 59.030 59.550 -0.520 RESID 54 (R): CB 29.401 29.401 30.248 -0.847 RESID 54 (R): H 7.527 7.527 7.941 -0.414 RESID 55 (N): N 115.552 115.552 117.662 -2.110 RESID 55 (N): HA 4.387 4.387 4.472 -0.085 RESID 55 (N): C 176.869 176.869 177.681 -0.812 RESID 55 (N): CA 55.320 55.320 56.080 -0.760 RESID 55 (N): CB 39.679 39.679 38.672 1.007 RESID 55 (N): H 7.242 7.242 7.951 -0.709 RESID 56 (I): N 117.285 117.285 116.055 1.230 RESID 56 (I): HA 3.768 3.768 4.029 -0.261 RESID 56 (I): C 176.781 176.781 176.570 0.211 RESID 56 (I): CA 62.932 62.932 62.812 0.120 RESID 56 (I): CB 38.341 38.341 38.354 -0.013 RESID 56 (I): H 7.760 7.760 7.653 0.107 RESID 57 (S): N 116.184 116.184 113.688 2.496 RESID 57 (S): HA 3.676 3.676 4.520 -0.844 RESID 57 (S): C 174.964 174.964 175.445 -0.481 RESID 57 (S): CA 59.435 59.435 58.925 0.510 RESID 57 (S): CB 63.062 63.062 63.922 -0.860 RESID 57 (S): H 7.635 7.635 7.699 -0.064 RESID 58 (V): N 119.671 119.671 120.231 -0.560 RESID 58 (V): HA 3.959 3.959 4.035 -0.076 RESID 58 (V): C 176.787 176.787 175.676 1.111 RESID 58 (V): CA 63.249 63.249 63.320 -0.071 RESID 58 (V): CB 31.964 31.964 32.123 -0.159 RESID 58 (V): H 7.454 7.454 7.418 0.036 RESID 59 (T): N 114.912 114.912 115.047 -0.135 RESID 59 (T): HA 3.924 3.924 4.508 -0.584 RESID 59 (T): C 174.839 174.839 173.671 1.168 RESID 59 (T): CA 62.616 62.616 61.325 1.292 RESID 59 (T): CB 69.358 69.358 67.964 1.394 RESID 59 (T): H 7.681 7.681 8.039 -0.358 RESID 60 (A): N 124.969 124.969 129.225 -4.256 RESID 60 (A): HA 4.094 4.094 4.556 -0.462 RESID 60 (A): C 177.636 177.636 177.754 -0.118 RESID 60 (A): CA 52.909 52.909 53.300 -0.391 RESID 60 (A): CB 18.757 18.757 19.207 -0.450 RESID 60 (A): H 7.939 7.939 8.523 -0.584 RESID 61 (L): N 119.572 119.572 114.360 5.212 RESID 61 (L): HA 4.150 4.150 4.595 -0.445 RESID 61 (L): C 177.260 177.260 177.134 0.126 RESID 61 (L): CA 55.183 55.183 54.831 0.352 RESID 61 (L): CB 41.901 41.901 42.131 -0.230 RESID 61 (L): H 7.812 7.812 7.694 0.118 RESID 62 (W): N 120.635 120.635 122.394 -1.759 RESID 62 (W): HA 4.617 4.617 4.483 0.134 RESID 62 (W): C 176.752 176.752 177.171 -0.419 RESID 62 (W): CA 57.262 57.262 58.939 -1.677 RESID 62 (W): CB 29.579 29.579 28.678 0.901 RESID 62 (W): H 7.851 7.851 7.833 0.018 RESID 63 (G): N 110.695 110.695 113.316 -2.621 RESID 63 (G): C 173.238 173.238 173.785 -0.547 RESID 63 (G): CA 45.357 45.357 44.760 0.597 RESID 63 (G): H 8.132 8.132 8.326 -0.194 N HA C CA CB H RESID 3 (A): -0.247 -0.777 ----- -1.444 -2.602 -0.755 RESID 4 (P): ----- -0.054 0.474 -0.439 0.166 ----- RESID 5 (K): 3.149 0.193 1.108 -0.647 2.787 -0.128 RESID 6 (Q): 2.753 -0.197 0.486 0.602 -1.014 0.380 RESID 7 (K): 4.559 0.241 -0.080 -0.642 0.657 0.201 RESID 8 (W): 7.583 -0.016 1.006 0.846 -1.129 1.604 RESID 9 (T): 6.873 -0.130 ----- 0.283 -2.006 0.764 RESID 10 (P): ----- -0.181 1.342 0.647 -0.468 ----- RESID 11 (E): -0.417 0.037 1.267 0.446 -0.718 -0.068 RESID 12 (E): 2.719 -0.186 0.089 0.586 2.957 0.111 RESID 13 (E): -1.210 0.011 -0.398 1.802 0.060 0.825 RESID 14 (A): -0.803 -0.008 1.058 0.067 -0.265 0.211 RESID 15 (A): 1.165 0.222 -0.646 0.037 0.102 -0.144 RESID 16 (L): -1.421 0.126 -0.915 0.232 0.524 -0.032 RESID 17 (K): -1.437 0.108 0.064 1.413 1.117 0.421 RESID 18 (A): 0.524 -0.034 0.945 -0.211 0.428 0.569 RESID 19 (G): 4.139 ----- -1.318 0.391 ----- 1.132 RESID 20 (V): 0.714 -0.510 2.077 -0.453 -1.027 0.465 RESID 21 (L): 3.883 -0.160 -0.614 0.577 -0.608 0.013 RESID 22 (K): -0.131 -0.217 -0.106 0.371 2.715 -0.295 RESID 23 (H): -0.026 -0.037 1.248 1.289 0.146 0.590 RESID 24 (G): 2.081 ----- 0.648 -1.363 ----- 0.641 RESID 25 (T): -8.256 -1.091 -0.480 -2.516 0.018 -0.621 RESID 26 (G): -8.573 ----- -0.134 1.152 ----- -2.861 RESID 27 (K): -0.416 0.195 0.556 -1.049 0.470 -0.494 RESID 28 (W): -3.036 0.117 0.277 -1.189 1.542 -0.957 RESID 29 (R): -3.583 -0.169 0.814 -0.119 0.044 -0.054 RESID 30 (T): 2.466 -0.543 0.013 -0.373 -0.475 -0.270 RESID 31 (I): 0.029 -0.421 -0.717 1.500 0.619 -0.670 RESID 32 (L): -3.338 -0.368 -0.010 0.341 0.019 -0.500 RESID 33 (S): -1.725 0.066 -1.291 -1.109 0.517 -0.098 RESID 34 (D): 3.576 -0.054 0.471 -0.464 0.827 -0.656 RESID 35 (T): -0.546 0.231 -0.144 -1.251 -0.001 0.106 RESID 36 (E): 1.696 -0.204 0.716 0.876 -0.220 0.928 RESID 37 (F): -0.095 -0.026 1.864 -0.717 0.995 -0.520 RESID 38 (S): -3.281 -0.633 0.868 1.145 -1.208 0.881 RESID 39 (L): 0.189 0.069 0.675 -0.181 -0.906 0.791 RESID 40 (I): 4.203 -0.333 1.917 0.126 0.557 -0.447 RESID 41 (L): 0.373 -0.277 0.147 0.741 1.075 -0.036 RESID 42 (K): -1.100 -0.158 -0.411 1.280 0.099 -0.849 RESID 43 (S): 0.631 0.164 -0.722 -0.968 -0.265 -0.125 RESID 44 (R): 0.101 0.117 -0.080 -2.135 -0.882 0.173 RESID 45 (S): 3.081 0.039 -0.260 0.187 1.063 0.890 RESID 46 (N): -2.745 -0.410 -0.493 1.306 -0.716 0.245 RESID 47 (V): -0.558 -0.190 -0.580 -0.141 0.643 -0.726 RESID 48 (D): 0.212 -0.073 1.073 0.121 0.566 -0.200 RESID 49 (L): -0.067 -0.164 -2.267 1.250 -0.145 0.306 RESID 50 (K): 1.993 -0.398 0.291 1.147 1.216 -0.623 RESID 51 (D): -2.304 -0.190 0.076 -0.291 -0.327 0.654 RESID 52 (K): 0.644 -0.328 -0.679 -2.625 -0.838 -0.491 RESID 53 (W): 0.056 -0.250 -0.727 -0.606 0.269 0.455 RESID 54 (R): -2.108 -0.288 -0.379 -0.520 -0.847 -0.414 RESID 55 (N): -2.110 -0.085 -0.812 -0.760 1.007 -0.709 RESID 56 (I): 1.230 -0.261 0.211 0.120 -0.013 0.107 RESID 57 (S): 2.496 -0.844 -0.481 0.510 -0.860 -0.064 RESID 58 (V): -0.560 -0.076 1.111 -0.071 -0.159 0.036 RESID 59 (T): -0.135 -0.584 1.168 1.292 1.394 -0.358 RESID 60 (A): -4.256 -0.462 -0.118 -0.391 -0.450 -0.584 RESID 61 (L): 5.212 -0.445 0.126 0.352 -0.230 0.118 RESID 62 (W): -1.759 0.134 -0.419 -1.677 0.901 0.018 RESID 63 (G): -2.621 ----- -0.547 0.597 ----- -0.194 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 60 Average Difference: -0.162 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 67 Average Difference: 0.173 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 60 Average Difference: -0.145 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 62 Average Difference: 0.010 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 57 Average Difference: -0.125 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 60 Average Difference: 0.052 +/- 0.702 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.740 -0.198 RESID 2 (G): C 173.237 173.237 172.730 0.507 RESID 2 (G): CA 44.918 44.918 44.656 0.262 RESID 2 (G): H 8.335 8.335 8.262 0.073 RESID 3 (A): N 124.917 124.917 124.409 0.508 RESID 3 (A): HA 4.513 4.513 4.738 -0.225 RESID 3 (A): CA 50.370 50.370 50.349 0.021 RESID 3 (A): CB 18.052 18.052 20.308 -2.256 RESID 3 (A): H 8.069 8.069 8.256 -0.187 RESID 4 (P): HA 4.341 4.341 4.426 -0.085 RESID 4 (P): C 177.068 177.068 176.693 0.375 RESID 4 (P): CA 63.007 63.007 63.551 -0.544 RESID 4 (P): CB 32.015 32.015 31.938 0.077 RESID 5 (K): N 121.494 121.494 120.723 0.771 RESID 5 (K): HA 4.180 4.180 4.386 -0.206 RESID 5 (K): C 176.697 176.697 176.487 0.210 RESID 5 (K): CA 56.140 56.140 55.891 0.249 RESID 5 (K): CB 32.871 32.871 30.931 1.940 RESID 5 (K): H 8.376 8.376 8.238 0.138 RESID 6 (Q): N 121.572 121.572 125.480 -3.908 RESID 6 (Q): HA 4.230 4.230 4.273 -0.043 RESID 6 (Q): C 176.847 176.847 175.258 1.589 RESID 6 (Q): CA 55.634 55.634 55.247 0.387 RESID 6 (Q): CB 29.290 29.290 28.030 1.260 RESID 6 (Q): H 8.438 8.438 8.742 -0.304 RESID 7 (K): N 125.757 125.757 121.578 4.179 RESID 7 (K): HA 4.259 4.259 3.857 0.402 RESID 7 (K): C 176.770 176.770 174.523 2.247 RESID 7 (K): CA 56.899 56.899 57.131 -0.232 RESID 7 (K): CB 32.782 32.782 31.959 0.823 RESID 7 (K): H 8.500 8.500 8.437 0.063 RESID 8 (W): N 125.581 125.581 117.741 7.840 RESID 8 (W): HA 4.504 4.504 4.854 -0.350 RESID 8 (W): C 177.459 177.459 176.211 1.248 RESID 8 (W): CA 57.777 57.777 55.180 2.597 RESID 8 (W): CB 28.836 28.836 31.425 -2.589 RESID 8 (W): H 8.959 8.959 7.772 1.187 RESID 9 (T): N 115.986 115.986 114.335 1.651 RESID 9 (T): HA 4.759 4.759 4.988 -0.229 RESID 9 (T): CA 59.565 59.565 58.558 1.007 RESID 9 (T): CB 68.786 68.786 69.124 -0.338 RESID 9 (T): H 9.105 9.105 8.666 0.439 RESID 10 (P): HA 4.369 4.369 4.457 -0.088 RESID 10 (P): C 180.115 180.115 178.790 1.325 RESID 10 (P): CA 65.387 65.387 65.058 0.329 RESID 10 (P): CB 31.739 31.739 32.183 -0.444 RESID 11 (E): N 118.329 118.329 118.948 -0.619 RESID 11 (E): HA 4.065 4.065 4.063 0.002 RESID 11 (E): C 180.122 180.122 178.884 1.238 RESID 11 (E): CA 60.640 60.640 60.100 0.540 RESID 11 (E): CB 28.680 28.680 29.220 -0.540 RESID 11 (E): H 9.009 9.009 9.077 -0.068 RESID 12 (E): N 121.178 121.178 118.562 2.616 RESID 12 (E): HA 3.857 3.857 3.944 -0.087 RESID 12 (E): C 179.021 179.021 178.870 0.151 RESID 12 (E): CA 59.900 59.900 59.644 0.257 RESID 12 (E): CB 32.276 32.276 29.361 2.915 RESID 12 (E): H 7.952 7.952 7.890 0.062 RESID 13 (E): N 118.771 118.771 120.079 -1.308 RESID 13 (E): HA 3.928 3.928 3.954 -0.026 RESID 13 (E): C 178.499 178.499 178.952 -0.453 RESID 13 (E): CA 61.052 61.052 59.345 1.707 RESID 13 (E): CB 29.552 29.552 29.417 0.135 RESID 13 (E): H 8.446 8.446 7.578 0.868 RESID 14 (A): N 120.274 120.274 121.341 -1.067 RESID 14 (A): HA 4.095 4.095 4.030 0.065 RESID 14 (A): C 180.719 180.719 179.541 1.178 RESID 14 (A): CA 55.053 55.053 54.996 0.057 RESID 14 (A): CB 18.019 18.019 18.095 -0.076 RESID 14 (A): H 8.434 8.434 8.285 0.149 RESID 15 (A): N 122.356 122.356 121.700 0.656 RESID 15 (A): HA 4.381 4.381 3.527 0.854 RESID 15 (A): C 178.553 178.553 179.092 -0.539 RESID 15 (A): CA 54.786 54.786 54.874 -0.088 RESID 15 (A): CB 18.779 18.779 18.374 0.405 RESID 15 (A): H 7.900 7.900 7.876 0.024 RESID 16 (L): N 118.626 118.626 119.320 -0.694 RESID 16 (L): HA 3.921 3.921 3.881 0.040 RESID 16 (L): C 177.536 177.536 178.693 -1.157 RESID 16 (L): CA 58.384 58.384 58.068 0.316 RESID 16 (L): CB 42.189 42.189 42.090 0.099 RESID 16 (L): H 8.182 8.182 8.140 0.042 RESID 17 (K): N 117.009 117.009 119.089 -2.080 RESID 17 (K): HA 3.906 3.906 3.883 0.023 RESID 17 (K): C 178.796 178.796 178.805 -0.009 RESID 17 (K): CA 60.496 60.496 59.749 0.747 RESID 17 (K): CB 32.720 32.720 31.925 0.795 RESID 17 (K): H 8.029 8.029 8.407 -0.378 RESID 18 (A): N 121.422 121.422 120.761 0.661 RESID 18 (A): HA 4.021 4.021 4.038 -0.017 RESID 18 (A): C 180.627 180.627 179.726 0.901 RESID 18 (A): CA 54.752 54.752 55.014 -0.263 RESID 18 (A): CB 18.405 18.405 18.009 0.396 RESID 18 (A): H 8.174 8.174 8.117 0.057 RESID 19 (G): N 110.862 110.862 106.583 4.279 RESID 19 (G): C 174.803 174.803 176.045 -1.242 RESID 19 (G): CA 47.190 47.190 46.830 0.360 RESID 19 (G): H 8.503 8.503 7.609 0.894 RESID 20 (V): N 123.677 123.677 122.849 0.828 RESID 20 (V): HA 3.166 3.166 3.819 -0.653 RESID 20 (V): C 179.632 179.632 177.602 2.030 RESID 20 (V): CA 65.603 65.603 66.147 -0.544 RESID 20 (V): CB 30.946 30.946 31.994 -1.048 RESID 20 (V): H 8.106 8.106 7.666 0.440 RESID 21 (L): N 122.348 122.348 117.969 4.379 RESID 21 (L): HA 3.894 3.894 4.082 -0.188 RESID 21 (L): C 178.085 178.085 178.530 -0.445 RESID 21 (L): CA 58.028 58.028 57.174 0.854 RESID 21 (L): CB 41.401 41.401 41.881 -0.480 RESID 21 (L): H 7.817 7.817 7.459 0.358 RESID 22 (K): N 117.663 117.663 118.499 -0.836 RESID 22 (K): HA 3.837 3.837 4.023 -0.186 RESID 22 (K): C 177.740 177.740 178.542 -0.802 RESID 22 (K): CA 59.206 59.206 58.772 0.434 RESID 22 (K): CB 35.176 35.176 32.460 2.716 RESID 22 (K): H 7.520 7.520 8.041 -0.521 RESID 23 (H): N 113.904 113.904 114.184 -0.280 RESID 23 (H): HA 4.625 4.625 4.627 -0.002 RESID 23 (H): C 176.122 176.122 175.415 0.707 RESID 23 (H): CA 57.211 57.211 56.725 0.486 RESID 23 (H): CB 33.414 33.414 32.184 1.230 RESID 23 (H): H 8.311 8.311 7.860 0.451 RESID 24 (G): N 110.098 110.098 106.307 3.791 RESID 24 (G): C 173.041 173.041 172.481 0.560 RESID 24 (G): CA 43.563 43.563 44.851 -1.288 RESID 24 (G): H 8.158 8.158 7.534 0.624 RESID 25 (T): N 108.590 108.590 111.271 -2.681 RESID 25 (T): HA 3.123 3.123 4.108 -0.985 RESID 25 (T): C 174.866 174.866 174.923 -0.057 RESID 25 (T): CA 61.992 61.992 62.116 -0.124 RESID 25 (T): CB 69.110 69.110 70.083 -0.973 RESID 25 (T): H 7.826 7.826 8.350 -0.524 RESID 26 (G): N 106.794 106.794 109.855 -3.061 RESID 26 (G): C 173.988 173.988 174.841 -0.853 RESID 26 (G): CA 45.639 45.639 44.582 1.057 RESID 26 (G): H 5.553 5.553 7.034 -1.481 RESID 27 (K): N 122.617 122.617 121.379 1.238 RESID 27 (K): HA 4.499 4.499 4.136 0.363 RESID 27 (K): C 176.586 176.586 176.467 0.119 RESID 27 (K): CA 53.590 53.590 54.181 -0.591 RESID 27 (K): CB 30.298 30.298 29.916 0.382 RESID 27 (K): H 7.025 7.025 7.764 -0.739 RESID 28 (W): N 119.816 119.816 119.899 -0.083 RESID 28 (W): HA 4.130 4.130 4.210 -0.080 RESID 28 (W): C 178.012 178.012 177.379 0.633 RESID 28 (W): CA 58.414 58.414 59.974 -1.560 RESID 28 (W): CB 30.008 30.008 28.322 1.687 RESID 28 (W): H 6.384 6.384 7.251 -0.867 RESID 29 (R): N 115.616 115.616 120.062 -4.446 RESID 29 (R): HA 3.963 3.963 4.029 -0.066 RESID 29 (R): C 178.821 178.821 177.795 1.026 RESID 29 (R): CA 59.381 59.381 59.282 0.099 RESID 29 (R): CB 29.366 29.366 29.624 -0.258 RESID 29 (R): H 8.465 8.465 7.293 1.172 RESID 30 (T): N 118.439 118.439 116.657 1.782 RESID 30 (T): HA 3.594 3.594 3.822 -0.228 RESID 30 (T): C 176.351 176.351 176.909 -0.558 RESID 30 (T): CA 66.347 66.347 66.715 -0.367 RESID 30 (T): CB 68.157 68.157 68.344 -0.187 RESID 30 (T): H 7.451 7.451 7.662 -0.211 RESID 31 (I): N 121.530 121.530 120.437 1.093 RESID 31 (I): HA 3.403 3.403 3.741 -0.338 RESID 31 (I): C 176.326 176.326 176.956 -0.630 RESID 31 (I): CA 66.885 66.885 65.205 1.680 RESID 31 (I): CB 38.320 38.320 37.862 0.458 RESID 31 (I): H 7.551 7.551 8.181 -0.630 RESID 32 (L): N 113.721 113.721 118.052 -4.331 RESID 32 (L): HA 3.871 3.871 4.157 -0.286 RESID 32 (L): C 177.633 177.633 177.742 -0.109 RESID 32 (L): CA 56.846 56.846 56.814 0.032 RESID 32 (L): CB 42.246 42.246 41.878 0.368 RESID 32 (L): H 7.317 7.317 7.578 -0.261 RESID 33 (S): N 110.515 110.515 112.312 -1.797 RESID 33 (S): HA 4.442 4.442 4.415 0.027 RESID 33 (S): C 173.479 173.479 174.342 -0.863 RESID 33 (S): CA 58.210 58.210 59.949 -1.739 RESID 33 (S): CB 64.194 64.194 63.965 0.229 RESID 33 (S): H 7.389 7.389 7.697 -0.308 RESID 34 (D): N 125.920 125.920 122.384 3.536 RESID 34 (D): HA 4.617 4.617 4.508 0.109 RESID 34 (D): C 178.020 178.020 177.256 0.764 RESID 34 (D): CA 53.652 53.652 53.897 -0.245 RESID 34 (D): CB 42.056 42.056 40.653 1.403 RESID 34 (D): H 7.426 7.426 7.992 -0.566 RESID 35 (T): N 122.180 122.180 123.179 -0.999 RESID 35 (T): HA 4.223 4.223 3.972 0.251 RESID 35 (T): C 175.997 175.997 175.991 0.006 RESID 35 (T): CA 64.686 64.686 65.344 -0.658 RESID 35 (T): CB 68.728 68.728 68.665 0.063 RESID 35 (T): H 8.689 8.689 8.468 0.221 RESID 36 (E): N 122.403 122.403 120.498 1.905 RESID 36 (E): HA 3.698 3.698 3.892 -0.194 RESID 36 (E): C 177.497 177.497 176.833 0.664 RESID 36 (E): CA 59.317 59.317 58.517 0.800 RESID 36 (E): CB 29.107 29.107 29.280 -0.173 RESID 36 (E): H 8.818 8.818 7.705 1.113 RESID 37 (F): N 114.348 114.348 114.642 -0.294 RESID 37 (F): HA 4.857 4.857 4.907 -0.050 RESID 37 (F): C 177.191 177.191 175.204 1.987 RESID 37 (F): CA 56.463 56.463 56.615 -0.152 RESID 37 (F): CB 41.086 41.086 39.656 1.430 RESID 37 (F): H 7.477 7.477 7.996 -0.519 RESID 38 (S): N 114.722 114.722 117.481 -2.759 RESID 38 (S): HA 3.822 3.822 4.436 -0.614 RESID 38 (S): C 176.516 176.516 175.647 0.869 RESID 38 (S): CA 61.996 61.996 60.740 1.256 RESID 38 (S): CB 62.761 62.761 63.870 -1.109 RESID 38 (S): H 8.546 8.546 7.639 0.907 RESID 39 (L): N 121.277 121.277 120.645 0.632 RESID 39 (L): HA 4.213 4.213 4.179 0.034 RESID 39 (L): C 179.777 179.777 178.879 0.898 RESID 39 (L): CA 57.171 57.171 57.019 0.152 RESID 39 (L): CB 41.340 41.340 42.192 -0.852 RESID 39 (L): H 8.115 8.115 7.475 0.640 RESID 40 (I): N 120.137 120.137 116.799 3.338 RESID 40 (I): HA 3.701 3.701 4.062 -0.361 RESID 40 (I): C 178.413 178.413 176.615 1.798 RESID 40 (I): CA 63.624 63.624 63.675 -0.050 RESID 40 (I): CB 38.778 38.778 38.234 0.544 RESID 40 (I): H 7.525 7.525 7.837 -0.312 RESID 41 (L): N 117.023 117.023 116.503 0.520 RESID 41 (L): HA 4.406 4.406 4.702 -0.296 RESID 41 (L): C 176.196 176.196 175.906 0.290 RESID 41 (L): CA 54.256 54.256 53.398 0.858 RESID 41 (L): CB 41.891 41.891 41.168 0.723 RESID 41 (L): H 7.608 7.608 7.558 0.050 RESID 42 (K): N 116.369 116.369 118.278 -1.909 RESID 42 (K): HA 4.050 4.050 4.207 -0.158 RESID 42 (K): C 177.139 177.139 177.591 -0.452 RESID 42 (K): CA 59.111 59.111 57.723 1.388 RESID 42 (K): CB 32.553 32.553 32.113 0.440 RESID 42 (K): H 6.645 6.645 7.442 -0.797 RESID 43 (S): N 115.061 115.061 114.343 0.718 RESID 43 (S): HA 4.407 4.407 4.448 -0.041 RESID 43 (S): C 173.754 173.754 174.577 -0.823 RESID 43 (S): CA 58.850 58.850 60.309 -1.459 RESID 43 (S): CB 63.117 63.117 63.429 -0.312 RESID 43 (S): H 8.443 8.443 8.476 -0.033 RESID 44 (R): N 119.658 119.658 119.325 0.333 RESID 44 (R): HA 4.674 4.674 4.558 0.116 RESID 44 (R): C 174.410 174.410 174.795 -0.385 RESID 44 (R): CA 52.244 52.244 54.856 -2.612 RESID 44 (R): CB 31.309 31.309 32.282 -0.973 RESID 44 (R): H 8.036 8.036 7.740 0.296 RESID 45 (S): N 116.676 116.676 113.818 2.858 RESID 45 (S): HA 4.764 4.764 4.835 -0.071 RESID 45 (S): C 175.294 175.294 175.475 -0.181 RESID 45 (S): CA 55.857 55.857 56.788 -0.932 RESID 45 (S): CB 66.828 66.828 66.119 0.709 RESID 45 (S): H 9.180 9.180 8.165 1.015 RESID 46 (N): N 118.004 118.004 120.375 -2.371 RESID 46 (N): HA 3.954 3.954 4.515 -0.561 RESID 46 (N): C 176.356 176.356 177.288 -0.932 RESID 46 (N): CA 57.734 57.734 55.938 1.796 RESID 46 (N): CB 36.901 36.901 37.994 -1.093 RESID 46 (N): H 9.005 9.005 8.807 0.198 RESID 47 (V): N 119.294 119.294 119.097 0.197 RESID 47 (V): HA 3.422 3.422 3.487 -0.065 RESID 47 (V): C 176.899 176.899 177.029 -0.130 RESID 47 (V): CA 65.439 65.439 65.522 -0.083 RESID 47 (V): CB 31.863 31.863 31.558 0.305 RESID 47 (V): H 7.329 7.329 8.012 -0.683 RESID 48 (D): N 120.297 120.297 120.178 0.119 RESID 48 (D): HA 4.358 4.358 4.429 -0.071 RESID 48 (D): C 179.879 179.879 178.872 1.007 RESID 48 (D): CA 57.162 57.162 57.525 -0.363 RESID 48 (D): CB 41.040 41.040 40.732 0.308 RESID 48 (D): H 7.597 7.597 7.821 -0.224 RESID 49 (L): N 119.624 119.624 120.058 -0.434 RESID 49 (L): HA 3.824 3.824 4.163 -0.339 RESID 49 (L): C 176.207 176.207 179.084 -2.877 RESID 49 (L): CA 59.202 59.202 57.786 1.416 RESID 49 (L): CB 41.113 41.113 41.457 -0.344 RESID 49 (L): H 7.835 7.835 7.503 0.332 RESID 50 (K): N 119.306 119.306 120.174 -0.868 RESID 50 (K): HA 2.427 2.427 4.251 -1.824 RESID 50 (K): C 178.745 178.745 178.561 0.184 RESID 50 (K): CA 59.310 59.310 59.877 -0.567 RESID 50 (K): CB 31.906 31.906 32.295 -0.389 RESID 50 (K): H 6.788 6.788 8.089 -1.301 RESID 51 (D): N 118.721 118.721 120.366 -1.645 RESID 51 (D): HA 4.167 4.167 4.364 -0.197 RESID 51 (D): C 178.461 178.461 178.635 -0.174 RESID 51 (D): CA 56.852 56.852 57.228 -0.376 RESID 51 (D): CB 40.475 40.475 40.672 -0.197 RESID 51 (D): H 8.203 8.203 8.224 -0.021 RESID 52 (K): N 121.009 121.009 119.488 1.521 RESID 52 (K): HA 3.776 3.776 3.965 -0.189 RESID 52 (K): C 178.328 178.328 178.888 -0.560 RESID 52 (K): CA 56.841 56.841 59.425 -2.584 RESID 52 (K): CB 31.473 31.473 32.198 -0.725 RESID 52 (K): H 7.842 7.842 7.916 -0.074 RESID 53 (W): N 119.577 119.577 120.511 -0.934 RESID 53 (W): HA 4.121 4.121 4.270 -0.149 RESID 53 (W): C 178.056 178.056 178.224 -0.168 RESID 53 (W): CA 59.505 59.505 60.692 -1.187 RESID 53 (W): CB 30.004 30.004 29.445 0.559 RESID 53 (W): H 8.469 8.469 7.758 0.711 RESID 54 (R): N 117.607 117.607 118.555 -0.948 RESID 54 (R): HA 3.721 3.721 3.473 0.248 RESID 54 (R): C 177.399 177.399 177.978 -0.579 RESID 54 (R): CA 59.030 59.030 59.262 -0.232 RESID 54 (R): CB 29.401 29.401 29.774 -0.373 RESID 54 (R): H 7.527 7.527 8.363 -0.836 RESID 55 (N): N 115.552 115.552 117.899 -2.347 RESID 55 (N): HA 4.387 4.387 4.508 -0.121 RESID 55 (N): C 176.869 176.869 177.712 -0.843 RESID 55 (N): CA 55.320 55.320 55.717 -0.397 RESID 55 (N): CB 39.679 39.679 38.352 1.327 RESID 55 (N): H 7.242 7.242 7.806 -0.564 RESID 56 (I): N 117.285 117.285 118.686 -1.401 RESID 56 (I): HA 3.768 3.768 3.934 -0.166 RESID 56 (I): C 176.781 176.781 176.218 0.563 RESID 56 (I): CA 62.932 62.932 63.563 -0.631 RESID 56 (I): CB 38.341 38.341 38.079 0.262 RESID 56 (I): H 7.760 7.760 7.464 0.296 RESID 57 (S): N 116.184 116.184 114.366 1.818 RESID 57 (S): HA 3.676 3.676 4.271 -0.595 RESID 57 (S): C 174.964 174.964 176.715 -1.751 RESID 57 (S): CA 59.435 59.435 60.596 -1.161 RESID 57 (S): CB 63.062 63.062 63.955 -0.893 RESID 57 (S): H 7.635 7.635 7.307 0.328 RESID 58 (V): N 119.671 119.671 121.717 -2.046 RESID 58 (V): HA 3.959 3.959 3.740 0.219 RESID 58 (V): C 176.787 176.787 175.529 1.258 RESID 58 (V): CA 63.249 63.249 65.237 -1.988 RESID 58 (V): CB 31.964 31.964 32.195 -0.231 RESID 58 (V): H 7.454 7.454 8.041 -0.587 RESID 59 (T): N 114.912 114.912 110.556 4.356 RESID 59 (T): HA 3.924 3.924 4.422 -0.498 RESID 59 (T): C 174.839 174.839 174.378 0.461 RESID 59 (T): CA 62.616 62.616 60.906 1.710 RESID 59 (T): CB 69.358 69.358 68.262 1.096 RESID 59 (T): H 7.681 7.681 7.508 0.173 RESID 60 (A): N 124.969 124.969 125.117 -0.148 RESID 60 (A): HA 4.094 4.094 4.379 -0.285 RESID 60 (A): C 177.636 177.636 178.337 -0.701 RESID 60 (A): CA 52.909 52.909 53.867 -0.958 RESID 60 (A): CB 18.757 18.757 19.690 -0.933 RESID 60 (A): H 7.939 7.939 7.984 -0.045 RESID 61 (L): N 119.572 119.572 114.881 4.691 RESID 61 (L): HA 4.150 4.150 4.250 -0.100 RESID 61 (L): C 177.260 177.260 177.130 0.130 RESID 61 (L): CA 55.183 55.183 56.069 -0.886 RESID 61 (L): CB 41.901 41.901 41.989 -0.088 RESID 61 (L): H 7.812 7.812 7.878 -0.066 RESID 62 (W): N 120.635 120.635 119.657 0.978 RESID 62 (W): HA 4.617 4.617 4.482 0.135 RESID 62 (W): C 176.752 176.752 177.482 -0.730 RESID 62 (W): CA 57.262 57.262 58.637 -1.375 RESID 62 (W): CB 29.579 29.579 29.495 0.084 RESID 62 (W): H 7.851 7.851 7.603 0.248 RESID 63 (G): N 110.695 110.695 112.054 -1.359 RESID 63 (G): C 173.238 173.238 174.565 -1.327 RESID 63 (G): CA 45.357 45.357 45.417 -0.060 RESID 63 (G): H 8.132 8.132 8.535 -0.403 N HA C CA CB H RESID 3 (A): 0.508 -0.225 ----- 0.021 -2.256 -0.187 RESID 4 (P): ----- -0.085 0.375 -0.544 0.077 ----- RESID 5 (K): 0.771 -0.206 0.210 0.249 1.940 0.138 RESID 6 (Q): -3.908 -0.043 1.589 0.387 1.260 -0.304 RESID 7 (K): 4.179 0.402 2.247 -0.232 0.823 0.063 RESID 8 (W): 7.840 -0.350 1.248 2.597 -2.589 1.187 RESID 9 (T): 1.651 -0.229 ----- 1.007 -0.338 0.439 RESID 10 (P): ----- -0.088 1.325 0.329 -0.444 ----- RESID 11 (E): -0.619 0.002 1.238 0.540 -0.540 -0.068 RESID 12 (E): 2.616 -0.087 0.151 0.257 2.915 0.062 RESID 13 (E): -1.308 -0.026 -0.453 1.707 0.135 0.868 RESID 14 (A): -1.067 0.065 1.178 0.057 -0.076 0.149 RESID 15 (A): 0.656 0.854 -0.539 -0.088 0.405 0.024 RESID 16 (L): -0.694 0.040 -1.157 0.316 0.099 0.042 RESID 17 (K): -2.080 0.023 -0.009 0.747 0.795 -0.378 RESID 18 (A): 0.661 -0.017 0.901 -0.263 0.396 0.057 RESID 19 (G): 4.279 ----- -1.242 0.360 ----- 0.894 RESID 20 (V): 0.828 -0.653 2.030 -0.544 -1.048 0.440 RESID 21 (L): 4.379 -0.188 -0.445 0.854 -0.480 0.358 RESID 22 (K): -0.836 -0.186 -0.802 0.434 2.716 -0.521 RESID 23 (H): -0.280 -0.002 0.707 0.486 1.230 0.451 RESID 24 (G): 3.791 ----- 0.560 -1.288 ----- 0.624 RESID 25 (T): -2.681 -0.985 -0.057 -0.124 -0.973 -0.524 RESID 26 (G): -3.061 ----- -0.853 1.057 ----- -1.481 RESID 27 (K): 1.238 0.363 0.119 -0.591 0.382 -0.739 RESID 28 (W): -0.083 -0.080 0.633 -1.560 1.687 -0.867 RESID 29 (R): -4.446 -0.066 1.026 0.099 -0.258 1.172 RESID 30 (T): 1.782 -0.228 -0.558 -0.367 -0.187 -0.211 RESID 31 (I): 1.093 -0.338 -0.630 1.680 0.458 -0.630 RESID 32 (L): -4.331 -0.286 -0.109 0.032 0.368 -0.261 RESID 33 (S): -1.797 0.027 -0.863 -1.739 0.229 -0.308 RESID 34 (D): 3.536 0.109 0.764 -0.245 1.403 -0.566 RESID 35 (T): -0.999 0.251 0.006 -0.658 0.063 0.221 RESID 36 (E): 1.905 -0.194 0.664 0.800 -0.173 1.113 RESID 37 (F): -0.294 -0.050 1.987 -0.152 1.430 -0.519 RESID 38 (S): -2.759 -0.614 0.869 1.256 -1.109 0.907 RESID 39 (L): 0.632 0.034 0.898 0.152 -0.852 0.640 RESID 40 (I): 3.338 -0.361 1.798 -0.050 0.544 -0.312 RESID 41 (L): 0.520 -0.296 0.290 0.858 0.723 0.050 RESID 42 (K): -1.909 -0.158 -0.452 1.388 0.440 -0.797 RESID 43 (S): 0.718 -0.041 -0.823 -1.459 -0.312 -0.033 RESID 44 (R): 0.333 0.116 -0.385 -2.612 -0.973 0.296 RESID 45 (S): 2.858 -0.071 -0.181 -0.932 0.709 1.015 RESID 46 (N): -2.371 -0.561 -0.932 1.796 -1.093 0.198 RESID 47 (V): 0.197 -0.065 -0.130 -0.083 0.305 -0.683 RESID 48 (D): 0.119 -0.071 1.007 -0.363 0.308 -0.224 RESID 49 (L): -0.434 -0.339 -2.877 1.416 -0.344 0.332 RESID 50 (K): -0.868 -1.824 0.184 -0.567 -0.389 -1.301 RESID 51 (D): -1.645 -0.197 -0.174 -0.376 -0.197 -0.021 RESID 52 (K): 1.521 -0.189 -0.560 -2.584 -0.725 -0.074 RESID 53 (W): -0.934 -0.149 -0.168 -1.187 0.559 0.711 RESID 54 (R): -0.948 0.248 -0.579 -0.232 -0.373 -0.836 RESID 55 (N): -2.347 -0.121 -0.843 -0.397 1.327 -0.564 RESID 56 (I): -1.401 -0.166 0.563 -0.631 0.262 0.296 RESID 57 (S): 1.818 -0.595 -1.751 -1.161 -0.893 0.328 RESID 58 (V): -2.046 0.219 1.258 -1.988 -0.231 -0.587 RESID 59 (T): 4.356 -0.498 0.461 1.710 1.096 0.173 RESID 60 (A): -0.148 -0.285 -0.701 -0.958 -0.933 -0.045 RESID 61 (L): 4.691 -0.100 0.130 -0.886 -0.088 -0.066 RESID 62 (W): 0.978 0.135 -0.730 -1.375 0.084 0.248 RESID 63 (G): -1.359 ----- -1.327 -0.060 ----- -0.403 DATA CS_STAT_INFO N RMS: 2.423 ppm Count: 60 Average Difference: -0.266 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 67 Average Difference: 0.125 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 60 Average Difference: -0.110 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 62 Average Difference: 0.056 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 57 Average Difference: -0.128 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 60 Average Difference: -0.001 +/- 0.583 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.012 0.530 RESID 2 (G): C 173.237 173.237 172.680 0.557 RESID 2 (G): CA 44.918 44.918 45.650 -0.732 RESID 2 (G): H 8.335 8.335 8.475 -0.140 RESID 3 (A): N 124.917 124.917 122.936 1.981 RESID 3 (A): HA 4.513 4.513 4.634 -0.121 RESID 3 (A): CA 50.370 50.370 50.666 -0.297 RESID 3 (A): CB 18.052 18.052 19.300 -1.248 RESID 3 (A): H 8.069 8.069 8.103 -0.034 RESID 4 (P): HA 4.341 4.341 4.304 0.037 RESID 4 (P): C 177.068 177.068 176.402 0.666 RESID 4 (P): CA 63.007 63.007 63.121 -0.114 RESID 4 (P): CB 32.015 32.015 32.019 -0.004 RESID 5 (K): N 121.494 121.494 119.950 1.544 RESID 5 (K): HA 4.180 4.180 4.228 -0.048 RESID 5 (K): C 176.697 176.697 176.216 0.481 RESID 5 (K): CA 56.140 56.140 56.294 -0.154 RESID 5 (K): CB 32.871 32.871 30.281 2.590 RESID 5 (K): H 8.376 8.376 8.257 0.119 RESID 6 (Q): N 121.572 121.572 123.484 -1.912 RESID 6 (Q): HA 4.230 4.230 4.331 -0.101 RESID 6 (Q): C 176.847 176.847 176.787 0.060 RESID 6 (Q): CA 55.634 55.634 57.678 -2.043 RESID 6 (Q): CB 29.290 29.290 29.547 -0.257 RESID 6 (Q): H 8.438 8.438 8.255 0.183 RESID 7 (K): N 125.757 125.757 119.696 6.061 RESID 7 (K): HA 4.259 4.259 4.444 -0.185 RESID 7 (K): C 176.770 176.770 175.250 1.520 RESID 7 (K): CA 56.899 56.899 56.605 0.294 RESID 7 (K): CB 32.782 32.782 33.971 -1.189 RESID 7 (K): H 8.500 8.500 8.359 0.141 RESID 8 (W): N 125.581 125.581 118.595 6.986 RESID 8 (W): HA 4.504 4.504 5.128 -0.624 RESID 8 (W): C 177.459 177.459 175.319 2.140 RESID 8 (W): CA 57.777 57.777 55.295 2.482 RESID 8 (W): CB 28.836 28.836 30.577 -1.741 RESID 8 (W): H 8.959 8.959 7.286 1.673 RESID 9 (T): N 115.986 115.986 113.335 2.651 RESID 9 (T): HA 4.759 4.759 4.808 -0.049 RESID 9 (T): CA 59.565 59.565 59.153 0.412 RESID 9 (T): CB 68.786 68.786 69.198 -0.412 RESID 9 (T): H 9.105 9.105 8.524 0.581 RESID 10 (P): HA 4.369 4.369 4.623 -0.254 RESID 10 (P): C 180.115 180.115 179.114 1.001 RESID 10 (P): CA 65.387 65.387 65.424 -0.037 RESID 10 (P): CB 31.739 31.739 32.197 -0.458 RESID 11 (E): N 118.329 118.329 118.460 -0.131 RESID 11 (E): HA 4.065 4.065 4.094 -0.029 RESID 11 (E): C 180.122 180.122 179.097 1.025 RESID 11 (E): CA 60.640 60.640 60.184 0.456 RESID 11 (E): CB 28.680 28.680 29.389 -0.709 RESID 11 (E): H 9.009 9.009 9.109 -0.100 RESID 12 (E): N 121.178 121.178 118.794 2.384 RESID 12 (E): HA 3.857 3.857 4.121 -0.264 RESID 12 (E): C 179.021 179.021 178.889 0.132 RESID 12 (E): CA 59.900 59.900 59.334 0.566 RESID 12 (E): CB 32.276 32.276 29.468 2.808 RESID 12 (E): H 7.952 7.952 7.761 0.191 RESID 13 (E): N 118.771 118.771 119.701 -0.930 RESID 13 (E): HA 3.928 3.928 3.867 0.061 RESID 13 (E): C 178.499 178.499 178.826 -0.327 RESID 13 (E): CA 61.052 61.052 59.326 1.726 RESID 13 (E): CB 29.552 29.552 29.396 0.156 RESID 13 (E): H 8.446 8.446 7.532 0.914 RESID 14 (A): N 120.274 120.274 121.029 -0.755 RESID 14 (A): HA 4.095 4.095 4.042 0.053 RESID 14 (A): C 180.719 180.719 179.659 1.060 RESID 14 (A): CA 55.053 55.053 55.165 -0.112 RESID 14 (A): CB 18.019 18.019 18.257 -0.238 RESID 14 (A): H 8.434 8.434 7.980 0.454 RESID 15 (A): N 122.356 122.356 120.815 1.541 RESID 15 (A): HA 4.381 4.381 4.269 0.112 RESID 15 (A): C 178.553 178.553 179.400 -0.847 RESID 15 (A): CA 54.786 54.786 54.718 0.068 RESID 15 (A): CB 18.779 18.779 18.718 0.061 RESID 15 (A): H 7.900 7.900 7.829 0.071 RESID 16 (L): N 118.626 118.626 119.945 -1.319 RESID 16 (L): HA 3.921 3.921 3.756 0.165 RESID 16 (L): C 177.536 177.536 178.429 -0.893 RESID 16 (L): CA 58.384 58.384 58.156 0.229 RESID 16 (L): CB 42.189 42.189 41.649 0.540 RESID 16 (L): H 8.182 8.182 8.118 0.064 RESID 17 (K): N 117.009 117.009 118.817 -1.808 RESID 17 (K): HA 3.906 3.906 3.743 0.163 RESID 17 (K): C 178.796 178.796 178.777 0.019 RESID 17 (K): CA 60.496 60.496 59.519 0.977 RESID 17 (K): CB 32.720 32.720 31.660 1.060 RESID 17 (K): H 8.029 8.029 7.765 0.264 RESID 18 (A): N 121.422 121.422 120.301 1.121 RESID 18 (A): HA 4.021 4.021 4.125 -0.104 RESID 18 (A): C 180.627 180.627 179.838 0.789 RESID 18 (A): CA 54.752 54.752 54.967 -0.215 RESID 18 (A): CB 18.405 18.405 18.279 0.126 RESID 18 (A): H 8.174 8.174 7.695 0.479 RESID 19 (G): N 110.862 110.862 106.164 4.698 RESID 19 (G): C 174.803 174.803 176.156 -1.353 RESID 19 (G): CA 47.190 47.190 46.370 0.820 RESID 19 (G): H 8.503 8.503 7.479 1.024 RESID 20 (V): N 123.677 123.677 122.420 1.257 RESID 20 (V): HA 3.166 3.166 4.385 -1.219 RESID 20 (V): C 179.632 179.632 177.525 2.107 RESID 20 (V): CA 65.603 65.603 65.415 0.188 RESID 20 (V): CB 30.946 30.946 31.735 -0.789 RESID 20 (V): H 8.106 8.106 7.952 0.154 RESID 21 (L): N 122.348 122.348 118.387 3.961 RESID 21 (L): HA 3.894 3.894 4.110 -0.216 RESID 21 (L): C 178.085 178.085 178.594 -0.509 RESID 21 (L): CA 58.028 58.028 57.139 0.889 RESID 21 (L): CB 41.401 41.401 41.933 -0.532 RESID 21 (L): H 7.817 7.817 7.793 0.024 RESID 22 (K): N 117.663 117.663 118.174 -0.511 RESID 22 (K): HA 3.837 3.837 3.959 -0.122 RESID 22 (K): C 177.740 177.740 178.363 -0.623 RESID 22 (K): CA 59.206 59.206 58.559 0.648 RESID 22 (K): CB 35.176 35.176 32.197 2.979 RESID 22 (K): H 7.520 7.520 7.872 -0.352 RESID 23 (H): N 113.904 113.904 113.659 0.245 RESID 23 (H): HA 4.625 4.625 4.703 -0.078 RESID 23 (H): C 176.122 176.122 175.745 0.377 RESID 23 (H): CA 57.211 57.211 56.839 0.372 RESID 23 (H): CB 33.414 33.414 32.673 0.741 RESID 23 (H): H 8.311 8.311 7.665 0.646 RESID 24 (G): N 110.098 110.098 105.617 4.481 RESID 24 (G): C 173.041 173.041 172.804 0.237 RESID 24 (G): CA 43.563 43.563 45.298 -1.735 RESID 24 (G): H 8.158 8.158 7.705 0.453 RESID 25 (T): N 108.590 108.590 112.756 -4.166 RESID 25 (T): HA 3.123 3.123 4.561 -1.438 RESID 25 (T): C 174.866 174.866 174.236 0.630 RESID 25 (T): CA 61.992 61.992 61.484 0.508 RESID 25 (T): CB 69.110 69.110 67.880 1.230 RESID 25 (T): H 7.826 7.826 8.351 -0.525 RESID 26 (G): N 106.794 106.794 108.096 -1.302 RESID 26 (G): C 173.988 173.988 173.715 0.273 RESID 26 (G): CA 45.639 45.639 45.300 0.339 RESID 26 (G): H 5.553 5.553 7.229 -1.675 RESID 27 (K): N 122.617 122.617 122.536 0.081 RESID 27 (K): HA 4.499 4.499 4.499 -0.000 RESID 27 (K): C 176.586 176.586 175.736 0.850 RESID 27 (K): CA 53.590 53.590 54.585 -0.995 RESID 27 (K): CB 30.298 30.298 30.702 -0.404 RESID 27 (K): H 7.025 7.025 7.838 -0.813 RESID 28 (W): N 119.816 119.816 122.206 -2.390 RESID 28 (W): HA 4.130 4.130 3.983 0.147 RESID 28 (W): C 178.012 178.012 177.757 0.255 RESID 28 (W): CA 58.414 58.414 59.840 -1.427 RESID 28 (W): CB 30.008 30.008 28.726 1.282 RESID 28 (W): H 6.384 6.384 7.607 -1.223 RESID 29 (R): N 115.616 115.616 118.532 -2.916 RESID 29 (R): HA 3.963 3.963 4.077 -0.114 RESID 29 (R): C 178.821 178.821 178.034 0.787 RESID 29 (R): CA 59.381 59.381 60.098 -0.717 RESID 29 (R): CB 29.366 29.366 29.514 -0.148 RESID 29 (R): H 8.465 8.465 8.408 0.057 RESID 30 (T): N 118.439 118.439 116.431 2.008 RESID 30 (T): HA 3.594 3.594 3.956 -0.362 RESID 30 (T): C 176.351 176.351 176.323 0.028 RESID 30 (T): CA 66.347 66.347 65.811 0.536 RESID 30 (T): CB 68.157 68.157 68.410 -0.253 RESID 30 (T): H 7.451 7.451 7.732 -0.281 RESID 31 (I): N 121.530 121.530 121.483 0.047 RESID 31 (I): HA 3.403 3.403 3.917 -0.514 RESID 31 (I): C 176.326 176.326 177.421 -1.095 RESID 31 (I): CA 66.885 66.885 65.487 1.398 RESID 31 (I): CB 38.320 38.320 37.847 0.473 RESID 31 (I): H 7.551 7.551 8.317 -0.766 RESID 32 (L): N 113.721 113.721 117.686 -3.965 RESID 32 (L): HA 3.871 3.871 4.274 -0.403 RESID 32 (L): C 177.633 177.633 177.699 -0.066 RESID 32 (L): CA 56.846 56.846 56.446 0.400 RESID 32 (L): CB 42.246 42.246 42.398 -0.152 RESID 32 (L): H 7.317 7.317 7.662 -0.345 RESID 33 (S): N 110.515 110.515 111.060 -0.545 RESID 33 (S): HA 4.442 4.442 4.328 0.114 RESID 33 (S): C 173.479 173.479 174.299 -0.820 RESID 33 (S): CA 58.210 58.210 59.237 -1.027 RESID 33 (S): CB 64.194 64.194 63.595 0.599 RESID 33 (S): H 7.389 7.389 7.231 0.158 RESID 34 (D): N 125.920 125.920 121.545 4.375 RESID 34 (D): HA 4.617 4.617 4.892 -0.275 RESID 34 (D): C 178.020 178.020 177.013 1.007 RESID 34 (D): CA 53.652 53.652 52.977 0.675 RESID 34 (D): CB 42.056 42.056 42.199 -0.143 RESID 34 (D): H 7.426 7.426 7.790 -0.364 RESID 35 (T): N 122.180 122.180 122.574 -0.394 RESID 35 (T): HA 4.223 4.223 3.932 0.291 RESID 35 (T): C 175.997 175.997 175.785 0.212 RESID 35 (T): CA 64.686 64.686 66.306 -1.620 RESID 35 (T): CB 68.728 68.728 68.894 -0.166 RESID 35 (T): H 8.689 8.689 8.736 -0.047 RESID 36 (E): N 122.403 122.403 120.642 1.761 RESID 36 (E): HA 3.698 3.698 3.840 -0.142 RESID 36 (E): C 177.497 177.497 176.649 0.848 RESID 36 (E): CA 59.317 59.317 58.328 0.989 RESID 36 (E): CB 29.107 29.107 29.231 -0.124 RESID 36 (E): H 8.818 8.818 8.311 0.507 RESID 37 (F): N 114.348 114.348 113.233 1.115 RESID 37 (F): HA 4.857 4.857 4.845 0.012 RESID 37 (F): C 177.191 177.191 175.091 2.100 RESID 37 (F): CA 56.463 56.463 56.861 -0.398 RESID 37 (F): CB 41.086 41.086 40.270 0.816 RESID 37 (F): H 7.477 7.477 8.046 -0.569 RESID 38 (S): N 114.722 114.722 117.256 -2.534 RESID 38 (S): HA 3.822 3.822 4.514 -0.692 RESID 38 (S): C 176.516 176.516 176.456 0.060 RESID 38 (S): CA 61.996 61.996 60.706 1.290 RESID 38 (S): CB 62.761 62.761 63.766 -1.005 RESID 38 (S): H 8.546 8.546 7.652 0.894 RESID 39 (L): N 121.277 121.277 120.167 1.110 RESID 39 (L): HA 4.213 4.213 4.173 0.040 RESID 39 (L): C 179.777 179.777 179.246 0.531 RESID 39 (L): CA 57.171 57.171 57.832 -0.661 RESID 39 (L): CB 41.340 41.340 41.288 0.051 RESID 39 (L): H 8.115 8.115 7.706 0.409 RESID 40 (I): N 120.137 120.137 117.944 2.193 RESID 40 (I): HA 3.701 3.701 4.004 -0.303 RESID 40 (I): C 178.413 178.413 176.768 1.645 RESID 40 (I): CA 63.624 63.624 63.327 0.297 RESID 40 (I): CB 38.778 38.778 37.529 1.250 RESID 40 (I): H 7.525 7.525 8.164 -0.639 RESID 41 (L): N 117.023 117.023 116.552 0.471 RESID 41 (L): HA 4.406 4.406 4.836 -0.430 RESID 41 (L): C 176.196 176.196 176.972 -0.776 RESID 41 (L): CA 54.256 54.256 53.348 0.908 RESID 41 (L): CB 41.891 41.891 41.668 0.223 RESID 41 (L): H 7.608 7.608 8.159 -0.551 RESID 42 (K): N 116.369 116.369 120.620 -4.251 RESID 42 (K): HA 4.050 4.050 4.209 -0.159 RESID 42 (K): C 177.139 177.139 177.174 -0.035 RESID 42 (K): CA 59.111 59.111 58.453 0.658 RESID 42 (K): CB 32.553 32.553 31.967 0.586 RESID 42 (K): H 6.645 6.645 7.390 -0.745 RESID 43 (S): N 115.061 115.061 113.346 1.715 RESID 43 (S): HA 4.407 4.407 4.381 0.026 RESID 43 (S): C 173.754 173.754 174.650 -0.896 RESID 43 (S): CA 58.850 58.850 59.567 -0.717 RESID 43 (S): CB 63.117 63.117 63.602 -0.485 RESID 43 (S): H 8.443 8.443 8.582 -0.139 RESID 44 (R): N 119.658 119.658 118.718 0.940 RESID 44 (R): HA 4.674 4.674 4.732 -0.058 RESID 44 (R): C 174.410 174.410 174.224 0.186 RESID 44 (R): CA 52.244 52.244 53.793 -1.549 RESID 44 (R): CB 31.309 31.309 32.855 -1.546 RESID 44 (R): H 8.036 8.036 7.504 0.532 RESID 45 (S): N 116.676 116.676 114.350 2.326 RESID 45 (S): HA 4.764 4.764 4.796 -0.032 RESID 45 (S): C 175.294 175.294 175.453 -0.159 RESID 45 (S): CA 55.857 55.857 56.724 -0.867 RESID 45 (S): CB 66.828 66.828 66.246 0.583 RESID 45 (S): H 9.180 9.180 8.614 0.566 RESID 46 (N): N 118.004 118.004 120.253 -2.249 RESID 46 (N): HA 3.954 3.954 4.349 -0.395 RESID 46 (N): C 176.356 176.356 176.772 -0.416 RESID 46 (N): CA 57.734 57.734 56.400 1.334 RESID 46 (N): CB 36.901 36.901 37.561 -0.660 RESID 46 (N): H 9.005 9.005 8.800 0.205 RESID 47 (V): N 119.294 119.294 119.664 -0.370 RESID 47 (V): HA 3.422 3.422 3.573 -0.151 RESID 47 (V): C 176.899 176.899 178.242 -1.343 RESID 47 (V): CA 65.439 65.439 66.137 -0.698 RESID 47 (V): CB 31.863 31.863 30.839 1.024 RESID 47 (V): H 7.329 7.329 8.022 -0.693 RESID 48 (D): N 120.297 120.297 119.862 0.435 RESID 48 (D): HA 4.358 4.358 4.476 -0.118 RESID 48 (D): C 179.879 179.879 178.957 0.922 RESID 48 (D): CA 57.162 57.162 57.124 0.037 RESID 48 (D): CB 41.040 41.040 40.954 0.086 RESID 48 (D): H 7.597 7.597 7.708 -0.111 RESID 49 (L): N 119.624 119.624 119.514 0.110 RESID 49 (L): HA 3.824 3.824 3.994 -0.170 RESID 49 (L): C 176.207 176.207 178.371 -2.164 RESID 49 (L): CA 59.202 59.202 57.952 1.250 RESID 49 (L): CB 41.113 41.113 41.045 0.068 RESID 49 (L): H 7.835 7.835 7.670 0.165 RESID 50 (K): N 119.306 119.306 117.398 1.908 RESID 50 (K): HA 2.427 2.427 2.773 -0.346 RESID 50 (K): C 178.745 178.745 178.350 0.395 RESID 50 (K): CA 59.310 59.310 58.206 1.104 RESID 50 (K): CB 31.906 31.906 30.772 1.134 RESID 50 (K): H 6.788 6.788 7.476 -0.688 RESID 51 (D): N 118.721 118.721 120.148 -1.427 RESID 51 (D): HA 4.167 4.167 4.323 -0.156 RESID 51 (D): C 178.461 178.461 178.091 0.370 RESID 51 (D): CA 56.852 56.852 57.103 -0.251 RESID 51 (D): CB 40.475 40.475 40.809 -0.334 RESID 51 (D): H 8.203 8.203 7.642 0.561 RESID 52 (K): N 121.009 121.009 119.680 1.329 RESID 52 (K): HA 3.776 3.776 4.175 -0.399 RESID 52 (K): C 178.328 178.328 178.866 -0.538 RESID 52 (K): CA 56.841 56.841 59.105 -2.264 RESID 52 (K): CB 31.473 31.473 32.507 -1.034 RESID 52 (K): H 7.842 7.842 8.180 -0.338 RESID 53 (W): N 119.577 119.577 119.928 -0.351 RESID 53 (W): HA 4.121 4.121 4.382 -0.261 RESID 53 (W): C 178.056 178.056 178.677 -0.621 RESID 53 (W): CA 59.505 59.505 60.513 -1.008 RESID 53 (W): CB 30.004 30.004 29.658 0.346 RESID 53 (W): H 8.469 8.469 8.101 0.368 RESID 54 (R): N 117.607 117.607 119.004 -1.397 RESID 54 (R): HA 3.721 3.721 4.054 -0.333 RESID 54 (R): C 177.399 177.399 178.094 -0.695 RESID 54 (R): CA 59.030 59.030 59.615 -0.585 RESID 54 (R): CB 29.401 29.401 30.205 -0.804 RESID 54 (R): H 7.527 7.527 8.139 -0.612 RESID 55 (N): N 115.552 115.552 118.250 -2.698 RESID 55 (N): HA 4.387 4.387 4.510 -0.123 RESID 55 (N): C 176.869 176.869 177.721 -0.852 RESID 55 (N): CA 55.320 55.320 56.023 -0.703 RESID 55 (N): CB 39.679 39.679 38.360 1.319 RESID 55 (N): H 7.242 7.242 7.803 -0.561 RESID 56 (I): N 117.285 117.285 117.011 0.274 RESID 56 (I): HA 3.768 3.768 3.900 -0.132 RESID 56 (I): C 176.781 176.781 176.178 0.603 RESID 56 (I): CA 62.932 62.932 63.101 -0.169 RESID 56 (I): CB 38.341 38.341 38.159 0.182 RESID 56 (I): H 7.760 7.760 7.812 -0.052 RESID 57 (S): N 116.184 116.184 114.181 2.003 RESID 57 (S): HA 3.676 3.676 4.391 -0.715 RESID 57 (S): C 174.964 174.964 176.269 -1.305 RESID 57 (S): CA 59.435 59.435 59.944 -0.509 RESID 57 (S): CB 63.062 63.062 63.927 -0.865 RESID 57 (S): H 7.635 7.635 7.595 0.040 RESID 58 (V): N 119.671 119.671 120.828 -1.157 RESID 58 (V): HA 3.959 3.959 3.935 0.024 RESID 58 (V): C 176.787 176.787 175.822 0.965 RESID 58 (V): CA 63.249 63.249 64.621 -1.372 RESID 58 (V): CB 31.964 31.964 32.195 -0.231 RESID 58 (V): H 7.454 7.454 7.695 -0.241 RESID 59 (T): N 114.912 114.912 114.879 0.033 RESID 59 (T): HA 3.924 3.924 4.594 -0.670 RESID 59 (T): C 174.839 174.839 173.270 1.569 RESID 59 (T): CA 62.616 62.616 61.026 1.590 RESID 59 (T): CB 69.358 69.358 68.425 0.933 RESID 59 (T): H 7.681 7.681 7.780 -0.099 RESID 60 (A): N 124.969 124.969 129.709 -4.740 RESID 60 (A): HA 4.094 4.094 4.568 -0.474 RESID 60 (A): C 177.636 177.636 177.828 -0.192 RESID 60 (A): CA 52.909 52.909 53.341 -0.432 RESID 60 (A): CB 18.757 18.757 19.669 -0.912 RESID 60 (A): H 7.939 7.939 8.235 -0.296 RESID 61 (L): N 119.572 119.572 112.937 6.635 RESID 61 (L): HA 4.150 4.150 4.638 -0.488 RESID 61 (L): C 177.260 177.260 176.875 0.385 RESID 61 (L): CA 55.183 55.183 54.347 0.836 RESID 61 (L): CB 41.901 41.901 42.425 -0.524 RESID 61 (L): H 7.812 7.812 7.597 0.215 RESID 62 (W): N 120.635 120.635 121.200 -0.565 RESID 62 (W): HA 4.617 4.617 4.436 0.181 RESID 62 (W): C 176.752 176.752 177.248 -0.496 RESID 62 (W): CA 57.262 57.262 59.285 -2.023 RESID 62 (W): CB 29.579 29.579 29.643 -0.064 RESID 62 (W): H 7.851 7.851 7.904 -0.053 RESID 63 (G): N 110.695 110.695 112.529 -1.834 RESID 63 (G): C 173.238 173.238 174.644 -1.406 RESID 63 (G): CA 45.357 45.357 44.861 0.496 RESID 63 (G): H 8.132 8.132 8.511 -0.379 N HA C CA CB H RESID 3 (A): 1.981 -0.121 ----- -0.297 -1.248 -0.034 RESID 4 (P): ----- 0.037 0.666 -0.114 -0.004 ----- RESID 5 (K): 1.544 -0.048 0.481 -0.154 2.590 0.119 RESID 6 (Q): -1.912 -0.101 0.060 -2.043 -0.257 0.183 RESID 7 (K): 6.061 -0.185 1.520 0.294 -1.189 0.141 RESID 8 (W): 6.986 -0.624 2.140 2.482 -1.741 1.673 RESID 9 (T): 2.651 -0.049 ----- 0.412 -0.412 0.581 RESID 10 (P): ----- -0.254 1.001 -0.037 -0.458 ----- RESID 11 (E): -0.131 -0.029 1.025 0.456 -0.709 -0.100 RESID 12 (E): 2.384 -0.264 0.132 0.566 2.808 0.191 RESID 13 (E): -0.930 0.061 -0.327 1.726 0.156 0.914 RESID 14 (A): -0.755 0.053 1.060 -0.112 -0.238 0.454 RESID 15 (A): 1.541 0.112 -0.847 0.068 0.061 0.071 RESID 16 (L): -1.319 0.165 -0.893 0.229 0.540 0.064 RESID 17 (K): -1.808 0.163 0.019 0.977 1.060 0.264 RESID 18 (A): 1.121 -0.104 0.789 -0.215 0.126 0.479 RESID 19 (G): 4.698 ----- -1.353 0.820 ----- 1.024 RESID 20 (V): 1.257 -1.219 2.107 0.188 -0.789 0.154 RESID 21 (L): 3.961 -0.216 -0.509 0.889 -0.532 0.024 RESID 22 (K): -0.511 -0.122 -0.623 0.648 2.979 -0.352 RESID 23 (H): 0.245 -0.078 0.377 0.372 0.741 0.646 RESID 24 (G): 4.481 ----- 0.237 -1.735 ----- 0.453 RESID 25 (T): -4.166 -1.438 0.630 0.508 1.230 -0.525 RESID 26 (G): -1.302 ----- 0.273 0.339 ----- -1.675 RESID 27 (K): 0.081 -0.000 0.850 -0.995 -0.404 -0.813 RESID 28 (W): -2.390 0.147 0.255 -1.427 1.282 -1.223 RESID 29 (R): -2.916 -0.114 0.787 -0.717 -0.148 0.057 RESID 30 (T): 2.008 -0.362 0.028 0.536 -0.253 -0.281 RESID 31 (I): 0.047 -0.514 -1.095 1.398 0.473 -0.766 RESID 32 (L): -3.965 -0.403 -0.066 0.400 -0.152 -0.345 RESID 33 (S): -0.545 0.114 -0.820 -1.027 0.599 0.158 RESID 34 (D): 4.375 -0.275 1.007 0.675 -0.143 -0.364 RESID 35 (T): -0.394 0.291 0.212 -1.620 -0.166 -0.047 RESID 36 (E): 1.761 -0.142 0.848 0.989 -0.124 0.507 RESID 37 (F): 1.115 0.012 2.100 -0.398 0.816 -0.569 RESID 38 (S): -2.534 -0.692 0.060 1.290 -1.005 0.894 RESID 39 (L): 1.110 0.040 0.531 -0.661 0.051 0.409 RESID 40 (I): 2.193 -0.303 1.645 0.297 1.250 -0.639 RESID 41 (L): 0.471 -0.430 -0.776 0.908 0.223 -0.551 RESID 42 (K): -4.251 -0.159 -0.035 0.658 0.586 -0.745 RESID 43 (S): 1.715 0.026 -0.896 -0.717 -0.485 -0.139 RESID 44 (R): 0.940 -0.058 0.186 -1.549 -1.546 0.532 RESID 45 (S): 2.326 -0.032 -0.159 -0.867 0.583 0.566 RESID 46 (N): -2.249 -0.395 -0.416 1.334 -0.660 0.205 RESID 47 (V): -0.370 -0.151 -1.343 -0.698 1.024 -0.693 RESID 48 (D): 0.435 -0.118 0.922 0.037 0.086 -0.111 RESID 49 (L): 0.110 -0.170 -2.164 1.250 0.068 0.165 RESID 50 (K): 1.908 -0.346 0.395 1.104 1.134 -0.688 RESID 51 (D): -1.427 -0.156 0.370 -0.251 -0.334 0.561 RESID 52 (K): 1.329 -0.399 -0.538 -2.264 -1.034 -0.338 RESID 53 (W): -0.351 -0.261 -0.621 -1.008 0.346 0.368 RESID 54 (R): -1.397 -0.333 -0.695 -0.585 -0.804 -0.612 RESID 55 (N): -2.698 -0.123 -0.852 -0.703 1.319 -0.561 RESID 56 (I): 0.274 -0.132 0.603 -0.169 0.182 -0.052 RESID 57 (S): 2.003 -0.715 -1.305 -0.509 -0.865 0.040 RESID 58 (V): -1.157 0.024 0.965 -1.372 -0.231 -0.241 RESID 59 (T): 0.033 -0.670 1.569 1.590 0.933 -0.099 RESID 60 (A): -4.740 -0.474 -0.192 -0.432 -0.912 -0.296 RESID 61 (L): 6.635 -0.488 0.385 0.836 -0.524 0.215 RESID 62 (W): -0.565 0.181 -0.496 -2.023 -0.064 -0.053 RESID 63 (G): -1.834 ----- -1.406 0.496 ----- -0.379 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 60 Average Difference: -0.395 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 67 Average Difference: 0.205 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 60 Average Difference: -0.139 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 62 Average Difference: 0.011 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 57 Average Difference: -0.102 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 60 Average Difference: 0.022 +/- 0.563 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 112.038 -1.496 RESID 2 (G): C 173.237 173.237 172.781 0.456 RESID 2 (G): CA 44.918 44.918 44.399 0.519 RESID 2 (G): H 8.335 8.335 8.452 -0.117 RESID 3 (A): N 124.917 124.917 126.205 -1.288 RESID 3 (A): HA 4.513 4.513 4.653 -0.140 RESID 3 (A): CA 50.370 50.370 51.549 -1.179 RESID 3 (A): CB 18.052 18.052 19.907 -1.855 RESID 3 (A): H 8.069 8.069 8.009 0.060 RESID 4 (P): HA 4.341 4.341 4.442 -0.101 RESID 4 (P): C 177.068 177.068 176.953 0.115 RESID 4 (P): CA 63.007 63.007 63.879 -0.872 RESID 4 (P): CB 32.015 32.015 32.113 -0.098 RESID 5 (K): N 121.494 121.494 119.264 2.230 RESID 5 (K): HA 4.180 4.180 4.538 -0.358 RESID 5 (K): C 176.697 176.697 175.075 1.622 RESID 5 (K): CA 56.140 56.140 55.811 0.329 RESID 5 (K): CB 32.871 32.871 34.011 -1.139 RESID 5 (K): H 8.376 8.376 7.950 0.426 RESID 6 (Q): N 121.572 121.572 119.830 1.742 RESID 6 (Q): HA 4.230 4.230 4.473 -0.243 RESID 6 (Q): C 176.847 176.847 174.879 1.968 RESID 6 (Q): CA 55.634 55.634 55.323 0.311 RESID 6 (Q): CB 29.290 29.290 30.254 -0.964 RESID 6 (Q): H 8.438 8.438 8.217 0.221 RESID 7 (K): N 125.757 125.757 118.791 6.966 RESID 7 (K): HA 4.259 4.259 4.365 -0.106 RESID 7 (K): C 176.770 176.770 174.873 1.897 RESID 7 (K): CA 56.899 56.899 56.317 0.582 RESID 7 (K): CB 32.782 32.782 33.255 -0.473 RESID 7 (K): H 8.500 8.500 8.518 -0.018 RESID 8 (W): N 125.581 125.581 119.508 6.073 RESID 8 (W): HA 4.504 4.504 4.997 -0.493 RESID 8 (W): C 177.459 177.459 175.382 2.077 RESID 8 (W): CA 57.777 57.777 55.677 2.100 RESID 8 (W): CB 28.836 28.836 30.594 -1.758 RESID 8 (W): H 8.959 8.959 7.719 1.240 RESID 9 (T): N 115.986 115.986 113.069 2.917 RESID 9 (T): HA 4.759 4.759 4.868 -0.109 RESID 9 (T): CA 59.565 59.565 59.315 0.250 RESID 9 (T): CB 68.786 68.786 70.360 -1.574 RESID 9 (T): H 9.105 9.105 8.156 0.949 RESID 10 (P): HA 4.369 4.369 4.474 -0.105 RESID 10 (P): C 180.115 180.115 178.735 1.380 RESID 10 (P): CA 65.387 65.387 64.820 0.567 RESID 10 (P): CB 31.739 31.739 32.114 -0.375 RESID 11 (E): N 118.329 118.329 118.592 -0.263 RESID 11 (E): HA 4.065 4.065 4.065 0.000 RESID 11 (E): C 180.122 180.122 178.893 1.229 RESID 11 (E): CA 60.640 60.640 60.107 0.533 RESID 11 (E): CB 28.680 28.680 29.417 -0.737 RESID 11 (E): H 9.009 9.009 9.122 -0.113 RESID 12 (E): N 121.178 121.178 118.772 2.406 RESID 12 (E): HA 3.857 3.857 4.081 -0.224 RESID 12 (E): C 179.021 179.021 178.947 0.074 RESID 12 (E): CA 59.900 59.900 59.228 0.672 RESID 12 (E): CB 32.276 32.276 29.431 2.845 RESID 12 (E): H 7.952 7.952 7.765 0.187 RESID 13 (E): N 118.771 118.771 120.035 -1.264 RESID 13 (E): HA 3.928 3.928 4.030 -0.102 RESID 13 (E): C 178.499 178.499 179.013 -0.514 RESID 13 (E): CA 61.052 61.052 59.202 1.851 RESID 13 (E): CB 29.552 29.552 29.628 -0.076 RESID 13 (E): H 8.446 8.446 7.598 0.848 RESID 14 (A): N 120.274 120.274 121.282 -1.008 RESID 14 (A): HA 4.095 4.095 4.130 -0.035 RESID 14 (A): C 180.719 180.719 179.580 1.139 RESID 14 (A): CA 55.053 55.053 55.006 0.047 RESID 14 (A): CB 18.019 18.019 18.189 -0.170 RESID 14 (A): H 8.434 8.434 8.557 -0.123 RESID 15 (A): N 122.356 122.356 122.125 0.231 RESID 15 (A): HA 4.381 4.381 4.079 0.302 RESID 15 (A): C 178.553 178.553 179.456 -0.903 RESID 15 (A): CA 54.786 54.786 54.951 -0.165 RESID 15 (A): CB 18.779 18.779 18.360 0.419 RESID 15 (A): H 7.900 7.900 7.846 0.054 RESID 16 (L): N 118.626 118.626 119.323 -0.697 RESID 16 (L): HA 3.921 3.921 3.920 0.001 RESID 16 (L): C 177.536 177.536 178.758 -1.222 RESID 16 (L): CA 58.384 58.384 58.118 0.265 RESID 16 (L): CB 42.189 42.189 42.132 0.057 RESID 16 (L): H 8.182 8.182 7.898 0.284 RESID 17 (K): N 117.009 117.009 118.950 -1.941 RESID 17 (K): HA 3.906 3.906 3.925 -0.019 RESID 17 (K): C 178.796 178.796 178.858 -0.062 RESID 17 (K): CA 60.496 60.496 59.751 0.745 RESID 17 (K): CB 32.720 32.720 32.000 0.720 RESID 17 (K): H 8.029 8.029 8.022 0.007 RESID 18 (A): N 121.422 121.422 120.395 1.027 RESID 18 (A): HA 4.021 4.021 4.084 -0.063 RESID 18 (A): C 180.627 180.627 179.805 0.822 RESID 18 (A): CA 54.752 54.752 54.795 -0.043 RESID 18 (A): CB 18.405 18.405 18.034 0.371 RESID 18 (A): H 8.174 8.174 8.269 -0.095 RESID 19 (G): N 110.862 110.862 105.527 5.335 RESID 19 (G): C 174.803 174.803 175.759 -0.956 RESID 19 (G): CA 47.190 47.190 46.736 0.454 RESID 19 (G): H 8.503 8.503 7.599 0.904 RESID 20 (V): N 123.677 123.677 122.434 1.243 RESID 20 (V): HA 3.166 3.166 4.046 -0.880 RESID 20 (V): C 179.632 179.632 177.326 2.306 RESID 20 (V): CA 65.603 65.603 64.787 0.816 RESID 20 (V): CB 30.946 30.946 31.754 -0.808 RESID 20 (V): H 8.106 8.106 7.386 0.720 RESID 21 (L): N 122.348 122.348 118.301 4.047 RESID 21 (L): HA 3.894 3.894 4.032 -0.138 RESID 21 (L): C 178.085 178.085 178.517 -0.432 RESID 21 (L): CA 58.028 58.028 57.182 0.846 RESID 21 (L): CB 41.401 41.401 42.027 -0.626 RESID 21 (L): H 7.817 7.817 7.589 0.228 RESID 22 (K): N 117.663 117.663 117.868 -0.205 RESID 22 (K): HA 3.837 3.837 3.997 -0.160 RESID 22 (K): C 177.740 177.740 177.983 -0.243 RESID 22 (K): CA 59.206 59.206 58.688 0.518 RESID 22 (K): CB 35.176 35.176 32.242 2.934 RESID 22 (K): H 7.520 7.520 7.512 0.008 RESID 23 (H): N 113.904 113.904 114.843 -0.939 RESID 23 (H): HA 4.625 4.625 4.553 0.072 RESID 23 (H): C 176.122 176.122 175.156 0.966 RESID 23 (H): CA 57.211 57.211 56.175 1.036 RESID 23 (H): CB 33.414 33.414 32.193 1.221 RESID 23 (H): H 8.311 8.311 7.791 0.520 RESID 24 (G): N 110.098 110.098 106.022 4.076 RESID 24 (G): C 173.041 173.041 172.500 0.541 RESID 24 (G): CA 43.563 43.563 44.756 -1.193 RESID 24 (G): H 8.158 8.158 7.450 0.708 RESID 25 (T): N 108.590 108.590 111.647 -3.057 RESID 25 (T): HA 3.123 3.123 4.090 -0.967 RESID 25 (T): C 174.866 174.866 175.274 -0.408 RESID 25 (T): CA 61.992 61.992 61.851 0.141 RESID 25 (T): CB 69.110 69.110 70.030 -0.920 RESID 25 (T): H 7.826 7.826 8.262 -0.436 RESID 26 (G): N 106.794 106.794 111.105 -4.311 RESID 26 (G): C 173.988 173.988 174.790 -0.802 RESID 26 (G): CA 45.639 45.639 45.377 0.262 RESID 26 (G): H 5.553 5.553 7.561 -2.009 RESID 27 (K): N 122.617 122.617 119.897 2.720 RESID 27 (K): HA 4.499 4.499 4.197 0.302 RESID 27 (K): C 176.586 176.586 177.179 -0.593 RESID 27 (K): CA 53.590 53.590 54.956 -1.366 RESID 27 (K): CB 30.298 30.298 30.403 -0.105 RESID 27 (K): H 7.025 7.025 7.713 -0.688 RESID 28 (W): N 119.816 119.816 120.900 -1.084 RESID 28 (W): HA 4.130 4.130 4.184 -0.054 RESID 28 (W): C 178.012 178.012 177.665 0.347 RESID 28 (W): CA 58.414 58.414 60.164 -1.750 RESID 28 (W): CB 30.008 30.008 28.006 2.002 RESID 28 (W): H 6.384 6.384 7.172 -0.788 RESID 29 (R): N 115.616 115.616 120.074 -4.458 RESID 29 (R): HA 3.963 3.963 3.975 -0.012 RESID 29 (R): C 178.821 178.821 178.189 0.632 RESID 29 (R): CA 59.381 59.381 58.979 0.402 RESID 29 (R): CB 29.366 29.366 28.466 0.900 RESID 29 (R): H 8.465 8.465 7.436 1.029 RESID 30 (T): N 118.439 118.439 116.519 1.920 RESID 30 (T): HA 3.594 3.594 4.022 -0.428 RESID 30 (T): C 176.351 176.351 176.937 -0.586 RESID 30 (T): CA 66.347 66.347 66.279 0.068 RESID 30 (T): CB 68.157 68.157 68.314 -0.157 RESID 30 (T): H 7.451 7.451 7.012 0.439 RESID 31 (I): N 121.530 121.530 121.996 -0.466 RESID 31 (I): HA 3.403 3.403 3.743 -0.340 RESID 31 (I): C 176.326 176.326 177.384 -1.058 RESID 31 (I): CA 66.885 66.885 65.349 1.536 RESID 31 (I): CB 38.320 38.320 37.690 0.630 RESID 31 (I): H 7.551 7.551 8.406 -0.855 RESID 32 (L): N 113.721 113.721 118.306 -4.585 RESID 32 (L): HA 3.871 3.871 4.187 -0.316 RESID 32 (L): C 177.633 177.633 178.180 -0.547 RESID 32 (L): CA 56.846 56.846 57.292 -0.446 RESID 32 (L): CB 42.246 42.246 41.877 0.369 RESID 32 (L): H 7.317 7.317 8.248 -0.931 RESID 33 (S): N 110.515 110.515 112.296 -1.781 RESID 33 (S): HA 4.442 4.442 4.347 0.095 RESID 33 (S): C 173.479 173.479 174.395 -0.916 RESID 33 (S): CA 58.210 58.210 59.967 -1.756 RESID 33 (S): CB 64.194 64.194 63.886 0.308 RESID 33 (S): H 7.389 7.389 7.678 -0.289 RESID 34 (D): N 125.920 125.920 122.241 3.679 RESID 34 (D): HA 4.617 4.617 4.604 0.013 RESID 34 (D): C 178.020 178.020 177.379 0.641 RESID 34 (D): CA 53.652 53.652 54.885 -1.233 RESID 34 (D): CB 42.056 42.056 41.267 0.790 RESID 34 (D): H 7.426 7.426 8.017 -0.591 RESID 35 (T): N 122.180 122.180 123.100 -0.920 RESID 35 (T): HA 4.223 4.223 4.050 0.173 RESID 35 (T): C 175.997 175.997 176.412 -0.415 RESID 35 (T): CA 64.686 64.686 65.907 -1.222 RESID 35 (T): CB 68.728 68.728 68.811 -0.083 RESID 35 (T): H 8.689 8.689 8.615 0.074 RESID 36 (E): N 122.403 122.403 121.659 0.744 RESID 36 (E): HA 3.698 3.698 3.957 -0.259 RESID 36 (E): C 177.497 177.497 176.593 0.904 RESID 36 (E): CA 59.317 59.317 58.713 0.604 RESID 36 (E): CB 29.107 29.107 29.456 -0.349 RESID 36 (E): H 8.818 8.818 7.963 0.855 RESID 37 (F): N 114.348 114.348 114.739 -0.391 RESID 37 (F): HA 4.857 4.857 4.755 0.102 RESID 37 (F): C 177.191 177.191 175.068 2.123 RESID 37 (F): CA 56.463 56.463 57.231 -0.768 RESID 37 (F): CB 41.086 41.086 39.832 1.254 RESID 37 (F): H 7.477 7.477 7.716 -0.239 RESID 38 (S): N 114.722 114.722 116.249 -1.527 RESID 38 (S): HA 3.822 3.822 4.537 -0.715 RESID 38 (S): C 176.516 176.516 175.290 1.226 RESID 38 (S): CA 61.996 61.996 59.546 2.450 RESID 38 (S): CB 62.761 62.761 63.890 -1.129 RESID 38 (S): H 8.546 8.546 7.807 0.739 RESID 39 (L): N 121.277 121.277 120.167 1.110 RESID 39 (L): HA 4.213 4.213 4.108 0.105 RESID 39 (L): C 179.777 179.777 179.342 0.435 RESID 39 (L): CA 57.171 57.171 57.596 -0.425 RESID 39 (L): CB 41.340 41.340 42.080 -0.740 RESID 39 (L): H 8.115 8.115 7.344 0.771 RESID 40 (I): N 120.137 120.137 116.748 3.389 RESID 40 (I): HA 3.701 3.701 3.944 -0.243 RESID 40 (I): C 178.413 178.413 175.845 2.568 RESID 40 (I): CA 63.624 63.624 63.154 0.470 RESID 40 (I): CB 38.778 38.778 38.174 0.604 RESID 40 (I): H 7.525 7.525 7.963 -0.438 RESID 41 (L): N 117.023 117.023 116.289 0.734 RESID 41 (L): HA 4.406 4.406 4.649 -0.243 RESID 41 (L): C 176.196 176.196 176.518 -0.322 RESID 41 (L): CA 54.256 54.256 53.400 0.856 RESID 41 (L): CB 41.891 41.891 41.231 0.660 RESID 41 (L): H 7.608 7.608 7.615 -0.007 RESID 42 (K): N 116.369 116.369 118.159 -1.790 RESID 42 (K): HA 4.050 4.050 4.126 -0.076 RESID 42 (K): C 177.139 177.139 177.705 -0.566 RESID 42 (K): CA 59.111 59.111 58.248 0.863 RESID 42 (K): CB 32.553 32.553 32.201 0.352 RESID 42 (K): H 6.645 6.645 7.328 -0.683 RESID 43 (S): N 115.061 115.061 113.959 1.102 RESID 43 (S): HA 4.407 4.407 4.329 0.078 RESID 43 (S): C 173.754 173.754 174.731 -0.977 RESID 43 (S): CA 58.850 58.850 60.103 -1.253 RESID 43 (S): CB 63.117 63.117 63.527 -0.410 RESID 43 (S): H 8.443 8.443 8.564 -0.121 RESID 44 (R): N 119.658 119.658 119.204 0.454 RESID 44 (R): HA 4.674 4.674 4.518 0.156 RESID 44 (R): C 174.410 174.410 174.521 -0.111 RESID 44 (R): CA 52.244 52.244 55.609 -3.365 RESID 44 (R): CB 31.309 31.309 32.231 -0.922 RESID 44 (R): H 8.036 8.036 7.122 0.914 RESID 45 (S): N 116.676 116.676 113.868 2.808 RESID 45 (S): HA 4.764 4.764 4.795 -0.031 RESID 45 (S): C 175.294 175.294 175.540 -0.246 RESID 45 (S): CA 55.857 55.857 56.710 -0.853 RESID 45 (S): CB 66.828 66.828 66.294 0.534 RESID 45 (S): H 9.180 9.180 8.249 0.930 RESID 46 (N): N 118.004 118.004 120.347 -2.343 RESID 46 (N): HA 3.954 3.954 4.460 -0.506 RESID 46 (N): C 176.356 176.356 176.715 -0.359 RESID 46 (N): CA 57.734 57.734 56.243 1.490 RESID 46 (N): CB 36.901 36.901 37.481 -0.580 RESID 46 (N): H 9.005 9.005 8.787 0.218 RESID 47 (V): N 119.294 119.294 119.904 -0.610 RESID 47 (V): HA 3.422 3.422 3.515 -0.093 RESID 47 (V): C 176.899 176.899 178.234 -1.335 RESID 47 (V): CA 65.439 65.439 65.900 -0.461 RESID 47 (V): CB 31.863 31.863 30.911 0.952 RESID 47 (V): H 7.329 7.329 7.945 -0.616 RESID 48 (D): N 120.297 120.297 119.852 0.445 RESID 48 (D): HA 4.358 4.358 4.491 -0.133 RESID 48 (D): C 179.879 179.879 179.078 0.801 RESID 48 (D): CA 57.162 57.162 56.870 0.292 RESID 48 (D): CB 41.040 41.040 40.818 0.222 RESID 48 (D): H 7.597 7.597 7.730 -0.133 RESID 49 (L): N 119.624 119.624 120.686 -1.062 RESID 49 (L): HA 3.824 3.824 4.025 -0.201 RESID 49 (L): C 176.207 176.207 178.849 -2.642 RESID 49 (L): CA 59.202 59.202 58.434 0.769 RESID 49 (L): CB 41.113 41.113 41.656 -0.543 RESID 49 (L): H 7.835 7.835 8.005 -0.170 RESID 50 (K): N 119.306 119.306 117.769 1.537 RESID 50 (K): HA 2.427 2.427 4.073 -1.646 RESID 50 (K): C 178.745 178.745 178.822 -0.077 RESID 50 (K): CA 59.310 59.310 59.432 -0.122 RESID 50 (K): CB 31.906 31.906 31.701 0.205 RESID 50 (K): H 6.788 6.788 8.123 -1.335 RESID 51 (D): N 118.721 118.721 120.677 -1.956 RESID 51 (D): HA 4.167 4.167 4.402 -0.235 RESID 51 (D): C 178.461 178.461 178.349 0.112 RESID 51 (D): CA 56.852 56.852 57.401 -0.549 RESID 51 (D): CB 40.475 40.475 40.925 -0.450 RESID 51 (D): H 8.203 8.203 7.834 0.369 RESID 52 (K): N 121.009 121.009 119.766 1.243 RESID 52 (K): HA 3.776 3.776 4.013 -0.237 RESID 52 (K): C 178.328 178.328 178.841 -0.513 RESID 52 (K): CA 56.841 56.841 59.534 -2.693 RESID 52 (K): CB 31.473 31.473 32.263 -0.790 RESID 52 (K): H 7.842 7.842 8.247 -0.405 RESID 53 (W): N 119.577 119.577 120.778 -1.201 RESID 53 (W): HA 4.121 4.121 4.257 -0.136 RESID 53 (W): C 178.056 178.056 178.273 -0.217 RESID 53 (W): CA 59.505 59.505 60.684 -1.179 RESID 53 (W): CB 30.004 30.004 29.555 0.449 RESID 53 (W): H 8.469 8.469 7.819 0.650 RESID 54 (R): N 117.607 117.607 119.457 -1.850 RESID 54 (R): HA 3.721 3.721 3.629 0.092 RESID 54 (R): C 177.399 177.399 178.105 -0.706 RESID 54 (R): CA 59.030 59.030 59.170 -0.140 RESID 54 (R): CB 29.401 29.401 29.682 -0.281 RESID 54 (R): H 7.527 7.527 8.096 -0.569 RESID 55 (N): N 115.552 115.552 118.029 -2.477 RESID 55 (N): HA 4.387 4.387 4.463 -0.076 RESID 55 (N): C 176.869 176.869 177.762 -0.893 RESID 55 (N): CA 55.320 55.320 55.851 -0.531 RESID 55 (N): CB 39.679 39.679 38.313 1.366 RESID 55 (N): H 7.242 7.242 8.092 -0.850 RESID 56 (I): N 117.285 117.285 116.898 0.387 RESID 56 (I): HA 3.768 3.768 3.861 -0.093 RESID 56 (I): C 176.781 176.781 176.139 0.642 RESID 56 (I): CA 62.932 62.932 63.165 -0.233 RESID 56 (I): CB 38.341 38.341 38.187 0.154 RESID 56 (I): H 7.760 7.760 7.418 0.342 RESID 57 (S): N 116.184 116.184 113.867 2.317 RESID 57 (S): HA 3.676 3.676 4.090 -0.414 RESID 57 (S): C 174.964 174.964 176.363 -1.399 RESID 57 (S): CA 59.435 59.435 60.103 -0.668 RESID 57 (S): CB 63.062 63.062 63.060 0.002 RESID 57 (S): H 7.635 7.635 7.280 0.355 RESID 58 (V): N 119.671 119.671 120.033 -0.362 RESID 58 (V): HA 3.959 3.959 3.828 0.131 RESID 58 (V): C 176.787 176.787 175.911 0.876 RESID 58 (V): CA 63.249 63.249 65.082 -1.833 RESID 58 (V): CB 31.964 31.964 31.952 0.012 RESID 58 (V): H 7.454 7.454 7.768 -0.314 RESID 59 (T): N 114.912 114.912 113.880 1.032 RESID 59 (T): HA 3.924 3.924 4.557 -0.633 RESID 59 (T): C 174.839 174.839 173.397 1.442 RESID 59 (T): CA 62.616 62.616 61.287 1.329 RESID 59 (T): CB 69.358 69.358 67.956 1.402 RESID 59 (T): H 7.681 7.681 7.612 0.069 RESID 60 (A): N 124.969 124.969 129.247 -4.278 RESID 60 (A): HA 4.094 4.094 4.541 -0.447 RESID 60 (A): C 177.636 177.636 177.747 -0.111 RESID 60 (A): CA 52.909 52.909 53.327 -0.418 RESID 60 (A): CB 18.757 18.757 19.589 -0.832 RESID 60 (A): H 7.939 7.939 8.001 -0.062 RESID 61 (L): N 119.572 119.572 114.696 4.876 RESID 61 (L): HA 4.150 4.150 4.438 -0.288 RESID 61 (L): C 177.260 177.260 178.076 -0.816 RESID 61 (L): CA 55.183 55.183 56.602 -1.419 RESID 61 (L): CB 41.901 41.901 41.228 0.673 RESID 61 (L): H 7.812 7.812 7.975 -0.163 RESID 62 (W): N 120.635 120.635 121.828 -1.193 RESID 62 (W): HA 4.617 4.617 4.368 0.249 RESID 62 (W): C 176.752 176.752 178.524 -1.772 RESID 62 (W): CA 57.262 57.262 59.584 -2.321 RESID 62 (W): CB 29.579 29.579 28.856 0.723 RESID 62 (W): H 7.851 7.851 8.048 -0.197 RESID 63 (G): N 110.695 110.695 104.784 5.911 RESID 63 (G): C 173.238 173.238 175.137 -1.899 RESID 63 (G): CA 45.357 45.357 45.333 0.024 RESID 63 (G): H 8.132 8.132 8.505 -0.373 N HA C CA CB H RESID 3 (A): -1.288 -0.140 ----- -1.179 -1.855 0.060 RESID 4 (P): ----- -0.101 0.115 -0.872 -0.098 ----- RESID 5 (K): 2.230 -0.358 1.622 0.329 -1.139 0.426 RESID 6 (Q): 1.742 -0.243 1.968 0.311 -0.964 0.221 RESID 7 (K): 6.966 -0.106 1.897 0.582 -0.473 -0.018 RESID 8 (W): 6.073 -0.493 2.077 2.100 -1.758 1.240 RESID 9 (T): 2.917 -0.109 ----- 0.250 -1.574 0.949 RESID 10 (P): ----- -0.105 1.380 0.567 -0.375 ----- RESID 11 (E): -0.263 0.000 1.229 0.533 -0.737 -0.113 RESID 12 (E): 2.406 -0.224 0.074 0.672 2.845 0.187 RESID 13 (E): -1.264 -0.102 -0.514 1.851 -0.076 0.848 RESID 14 (A): -1.008 -0.035 1.139 0.047 -0.170 -0.123 RESID 15 (A): 0.231 0.302 -0.903 -0.165 0.419 0.054 RESID 16 (L): -0.697 0.001 -1.222 0.265 0.057 0.284 RESID 17 (K): -1.941 -0.019 -0.062 0.745 0.720 0.007 RESID 18 (A): 1.027 -0.063 0.822 -0.043 0.371 -0.095 RESID 19 (G): 5.335 ----- -0.956 0.454 ----- 0.904 RESID 20 (V): 1.243 -0.880 2.306 0.816 -0.808 0.720 RESID 21 (L): 4.047 -0.138 -0.432 0.846 -0.626 0.228 RESID 22 (K): -0.205 -0.160 -0.243 0.518 2.934 0.008 RESID 23 (H): -0.939 0.072 0.966 1.036 1.221 0.520 RESID 24 (G): 4.076 ----- 0.541 -1.193 ----- 0.708 RESID 25 (T): -3.057 -0.967 -0.408 0.141 -0.920 -0.436 RESID 26 (G): -4.311 ----- -0.802 0.262 ----- -2.009 RESID 27 (K): 2.720 0.302 -0.593 -1.366 -0.105 -0.688 RESID 28 (W): -1.084 -0.054 0.347 -1.750 2.002 -0.788 RESID 29 (R): -4.458 -0.012 0.632 0.402 0.900 1.029 RESID 30 (T): 1.920 -0.428 -0.586 0.068 -0.157 0.439 RESID 31 (I): -0.466 -0.340 -1.058 1.536 0.630 -0.855 RESID 32 (L): -4.585 -0.316 -0.547 -0.446 0.369 -0.931 RESID 33 (S): -1.781 0.095 -0.916 -1.756 0.308 -0.289 RESID 34 (D): 3.679 0.013 0.641 -1.233 0.790 -0.591 RESID 35 (T): -0.920 0.173 -0.415 -1.222 -0.083 0.074 RESID 36 (E): 0.744 -0.259 0.904 0.604 -0.349 0.855 RESID 37 (F): -0.391 0.102 2.123 -0.768 1.254 -0.239 RESID 38 (S): -1.527 -0.715 1.226 2.450 -1.129 0.739 RESID 39 (L): 1.110 0.105 0.435 -0.425 -0.740 0.771 RESID 40 (I): 3.389 -0.243 2.568 0.470 0.604 -0.438 RESID 41 (L): 0.734 -0.243 -0.322 0.856 0.660 -0.007 RESID 42 (K): -1.790 -0.076 -0.566 0.863 0.352 -0.683 RESID 43 (S): 1.102 0.078 -0.977 -1.253 -0.410 -0.121 RESID 44 (R): 0.454 0.156 -0.111 -3.365 -0.922 0.914 RESID 45 (S): 2.808 -0.031 -0.246 -0.853 0.534 0.930 RESID 46 (N): -2.343 -0.506 -0.359 1.490 -0.580 0.218 RESID 47 (V): -0.610 -0.093 -1.335 -0.461 0.952 -0.616 RESID 48 (D): 0.445 -0.133 0.801 0.292 0.222 -0.133 RESID 49 (L): -1.062 -0.201 -2.642 0.769 -0.543 -0.170 RESID 50 (K): 1.537 -1.646 -0.077 -0.122 0.205 -1.335 RESID 51 (D): -1.956 -0.235 0.112 -0.549 -0.450 0.369 RESID 52 (K): 1.243 -0.237 -0.513 -2.693 -0.790 -0.405 RESID 53 (W): -1.201 -0.136 -0.217 -1.179 0.449 0.650 RESID 54 (R): -1.850 0.092 -0.706 -0.140 -0.281 -0.569 RESID 55 (N): -2.477 -0.076 -0.893 -0.531 1.366 -0.850 RESID 56 (I): 0.387 -0.093 0.642 -0.233 0.154 0.342 RESID 57 (S): 2.317 -0.414 -1.399 -0.668 0.002 0.355 RESID 58 (V): -0.362 0.131 0.876 -1.833 0.012 -0.314 RESID 59 (T): 1.032 -0.633 1.442 1.329 1.402 0.069 RESID 60 (A): -4.278 -0.447 -0.111 -0.418 -0.832 -0.062 RESID 61 (L): 4.876 -0.288 -0.816 -1.419 0.673 -0.163 RESID 62 (W): -1.193 0.249 -1.772 -2.321 0.723 -0.197 RESID 63 (G): 5.911 ----- -1.899 0.024 ----- -0.373 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 60 Average Difference: -0.398 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 67 Average Difference: 0.163 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 60 Average Difference: -0.079 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 62 Average Difference: 0.104 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 57 Average Difference: -0.073 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 60 Average Difference: -0.023 +/- 0.627 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.549 -0.007 RESID 2 (G): C 173.237 173.237 172.174 1.063 RESID 2 (G): CA 44.918 44.918 44.972 -0.054 RESID 2 (G): H 8.335 8.335 8.730 -0.395 RESID 3 (A): N 124.917 124.917 121.681 3.236 RESID 3 (A): HA 4.513 4.513 4.721 -0.208 RESID 3 (A): CA 50.370 50.370 51.580 -1.210 RESID 3 (A): CB 18.052 18.052 19.456 -1.404 RESID 3 (A): H 8.069 8.069 8.224 -0.155 RESID 4 (P): HA 4.341 4.341 4.393 -0.052 RESID 4 (P): C 177.068 177.068 176.743 0.325 RESID 4 (P): CA 63.007 63.007 63.542 -0.535 RESID 4 (P): CB 32.015 32.015 31.993 0.022 RESID 5 (K): N 121.494 121.494 121.017 0.477 RESID 5 (K): HA 4.180 4.180 4.284 -0.104 RESID 5 (K): C 176.697 176.697 176.317 0.380 RESID 5 (K): CA 56.140 56.140 55.941 0.199 RESID 5 (K): CB 32.871 32.871 31.105 1.766 RESID 5 (K): H 8.376 8.376 8.051 0.325 RESID 6 (Q): N 121.572 121.572 121.795 -0.223 RESID 6 (Q): HA 4.230 4.230 4.243 -0.013 RESID 6 (Q): C 176.847 176.847 174.702 2.145 RESID 6 (Q): CA 55.634 55.634 55.889 -0.255 RESID 6 (Q): CB 29.290 29.290 31.279 -1.990 RESID 6 (Q): H 8.438 8.438 7.996 0.442 RESID 7 (K): N 125.757 125.757 120.178 5.579 RESID 7 (K): HA 4.259 4.259 4.545 -0.286 RESID 7 (K): C 176.770 176.770 175.589 1.181 RESID 7 (K): CA 56.899 56.899 56.792 0.107 RESID 7 (K): CB 32.782 32.782 34.044 -1.262 RESID 7 (K): H 8.500 8.500 8.381 0.119 RESID 8 (W): N 125.581 125.581 120.750 4.831 RESID 8 (W): HA 4.504 4.504 4.985 -0.481 RESID 8 (W): C 177.459 177.459 175.019 2.440 RESID 8 (W): CA 57.777 57.777 55.874 1.903 RESID 8 (W): CB 28.836 28.836 30.996 -2.160 RESID 8 (W): H 8.959 8.959 7.145 1.814 RESID 9 (T): N 115.986 115.986 112.577 3.409 RESID 9 (T): HA 4.759 4.759 4.895 -0.136 RESID 9 (T): CA 59.565 59.565 58.501 1.064 RESID 9 (T): CB 68.786 68.786 70.003 -1.217 RESID 9 (T): H 9.105 9.105 8.505 0.600 RESID 10 (P): HA 4.369 4.369 4.668 -0.299 RESID 10 (P): C 180.115 180.115 178.762 1.353 RESID 10 (P): CA 65.387 65.387 64.788 0.599 RESID 10 (P): CB 31.739 31.739 32.271 -0.532 RESID 11 (E): N 118.329 118.329 118.784 -0.455 RESID 11 (E): HA 4.065 4.065 4.104 -0.039 RESID 11 (E): C 180.122 180.122 179.026 1.096 RESID 11 (E): CA 60.640 60.640 60.505 0.135 RESID 11 (E): CB 28.680 28.680 29.377 -0.697 RESID 11 (E): H 9.009 9.009 9.137 -0.128 RESID 12 (E): N 121.178 121.178 118.529 2.649 RESID 12 (E): HA 3.857 3.857 4.093 -0.236 RESID 12 (E): C 179.021 179.021 178.995 0.026 RESID 12 (E): CA 59.900 59.900 59.337 0.563 RESID 12 (E): CB 32.276 32.276 29.526 2.750 RESID 12 (E): H 7.952 7.952 7.857 0.095 RESID 13 (E): N 118.771 118.771 120.340 -1.569 RESID 13 (E): HA 3.928 3.928 4.030 -0.102 RESID 13 (E): C 178.499 178.499 178.970 -0.471 RESID 13 (E): CA 61.052 61.052 59.361 1.691 RESID 13 (E): CB 29.552 29.552 29.488 0.064 RESID 13 (E): H 8.446 8.446 7.595 0.851 RESID 14 (A): N 120.274 120.274 121.066 -0.792 RESID 14 (A): HA 4.095 4.095 4.089 0.006 RESID 14 (A): C 180.719 180.719 179.613 1.106 RESID 14 (A): CA 55.053 55.053 54.947 0.106 RESID 14 (A): CB 18.019 18.019 18.140 -0.121 RESID 14 (A): H 8.434 8.434 8.539 -0.105 RESID 15 (A): N 122.356 122.356 121.764 0.592 RESID 15 (A): HA 4.381 4.381 3.955 0.426 RESID 15 (A): C 178.553 178.553 179.345 -0.792 RESID 15 (A): CA 54.786 54.786 54.733 0.053 RESID 15 (A): CB 18.779 18.779 18.317 0.462 RESID 15 (A): H 7.900 7.900 7.697 0.203 RESID 16 (L): N 118.626 118.626 120.147 -1.521 RESID 16 (L): HA 3.921 3.921 3.943 -0.022 RESID 16 (L): C 177.536 177.536 178.612 -1.076 RESID 16 (L): CA 58.384 58.384 58.334 0.050 RESID 16 (L): CB 42.189 42.189 42.164 0.025 RESID 16 (L): H 8.182 8.182 7.899 0.283 RESID 17 (K): N 117.009 117.009 118.949 -1.940 RESID 17 (K): HA 3.906 3.906 3.962 -0.056 RESID 17 (K): C 178.796 178.796 178.927 -0.131 RESID 17 (K): CA 60.496 60.496 59.792 0.704 RESID 17 (K): CB 32.720 32.720 31.909 0.811 RESID 17 (K): H 8.029 8.029 8.179 -0.150 RESID 18 (A): N 121.422 121.422 120.669 0.753 RESID 18 (A): HA 4.021 4.021 4.066 -0.045 RESID 18 (A): C 180.627 180.627 179.706 0.921 RESID 18 (A): CA 54.752 54.752 54.950 -0.198 RESID 18 (A): CB 18.405 18.405 18.015 0.390 RESID 18 (A): H 8.174 8.174 7.946 0.228 RESID 19 (G): N 110.862 110.862 106.276 4.586 RESID 19 (G): C 174.803 174.803 176.156 -1.353 RESID 19 (G): CA 47.190 47.190 46.723 0.467 RESID 19 (G): H 8.503 8.503 7.519 0.984 RESID 20 (V): N 123.677 123.677 121.935 1.742 RESID 20 (V): HA 3.166 3.166 4.019 -0.853 RESID 20 (V): C 179.632 179.632 177.135 2.497 RESID 20 (V): CA 65.603 65.603 65.873 -0.270 RESID 20 (V): CB 30.946 30.946 32.230 -1.284 RESID 20 (V): H 8.106 8.106 7.589 0.517 RESID 21 (L): N 122.348 122.348 118.307 4.041 RESID 21 (L): HA 3.894 3.894 4.130 -0.236 RESID 21 (L): C 178.085 178.085 178.527 -0.442 RESID 21 (L): CA 58.028 58.028 57.235 0.793 RESID 21 (L): CB 41.401 41.401 41.925 -0.524 RESID 21 (L): H 7.817 7.817 7.521 0.296 RESID 22 (K): N 117.663 117.663 118.082 -0.419 RESID 22 (K): HA 3.837 3.837 4.032 -0.195 RESID 22 (K): C 177.740 177.740 178.373 -0.633 RESID 22 (K): CA 59.206 59.206 58.804 0.402 RESID 22 (K): CB 35.176 35.176 32.349 2.828 RESID 22 (K): H 7.520 7.520 7.702 -0.182 RESID 23 (H): N 113.904 113.904 113.229 0.675 RESID 23 (H): HA 4.625 4.625 4.632 -0.007 RESID 23 (H): C 176.122 176.122 175.437 0.685 RESID 23 (H): CA 57.211 57.211 56.853 0.357 RESID 23 (H): CB 33.414 33.414 33.086 0.328 RESID 23 (H): H 8.311 8.311 7.745 0.566 RESID 24 (G): N 110.098 110.098 105.849 4.249 RESID 24 (G): C 173.041 173.041 172.466 0.575 RESID 24 (G): CA 43.563 43.563 45.548 -1.985 RESID 24 (G): H 8.158 8.158 7.854 0.304 RESID 25 (T): N 108.590 108.590 111.584 -2.994 RESID 25 (T): HA 3.123 3.123 4.090 -0.967 RESID 25 (T): C 174.866 174.866 173.696 1.170 RESID 25 (T): CA 61.992 61.992 60.825 1.167 RESID 25 (T): CB 69.110 69.110 68.223 0.887 RESID 25 (T): H 7.826 7.826 8.194 -0.368 RESID 26 (G): N 106.794 106.794 108.051 -1.257 RESID 26 (G): C 173.988 173.988 173.672 0.316 RESID 26 (G): CA 45.639 45.639 44.380 1.259 RESID 26 (G): H 5.553 5.553 7.524 -1.971 RESID 27 (K): N 122.617 122.617 120.939 1.678 RESID 27 (K): HA 4.499 4.499 4.387 0.112 RESID 27 (K): C 176.586 176.586 175.777 0.809 RESID 27 (K): CA 53.590 53.590 54.864 -1.274 RESID 27 (K): CB 30.298 30.298 31.193 -0.895 RESID 27 (K): H 7.025 7.025 7.217 -0.192 RESID 28 (W): N 119.816 119.816 123.052 -3.236 RESID 28 (W): HA 4.130 4.130 4.311 -0.181 RESID 28 (W): C 178.012 178.012 177.944 0.068 RESID 28 (W): CA 58.414 58.414 59.691 -1.277 RESID 28 (W): CB 30.008 30.008 29.198 0.810 RESID 28 (W): H 6.384 6.384 7.611 -1.227 RESID 29 (R): N 115.616 115.616 119.246 -3.630 RESID 29 (R): HA 3.963 3.963 4.155 -0.192 RESID 29 (R): C 178.821 178.821 177.791 1.030 RESID 29 (R): CA 59.381 59.381 59.382 -0.001 RESID 29 (R): CB 29.366 29.366 29.151 0.215 RESID 29 (R): H 8.465 8.465 8.551 -0.086 RESID 30 (T): N 118.439 118.439 115.758 2.681 RESID 30 (T): HA 3.594 3.594 4.001 -0.407 RESID 30 (T): C 176.351 176.351 176.451 -0.100 RESID 30 (T): CA 66.347 66.347 66.952 -0.605 RESID 30 (T): CB 68.157 68.157 68.260 -0.103 RESID 30 (T): H 7.451 7.451 7.917 -0.466 RESID 31 (I): N 121.530 121.530 121.105 0.425 RESID 31 (I): HA 3.403 3.403 3.869 -0.466 RESID 31 (I): C 176.326 176.326 177.094 -0.768 RESID 31 (I): CA 66.885 66.885 65.320 1.565 RESID 31 (I): CB 38.320 38.320 37.870 0.450 RESID 31 (I): H 7.551 7.551 7.714 -0.163 RESID 32 (L): N 113.721 113.721 118.312 -4.591 RESID 32 (L): HA 3.871 3.871 4.337 -0.466 RESID 32 (L): C 177.633 177.633 177.914 -0.281 RESID 32 (L): CA 56.846 56.846 56.280 0.566 RESID 32 (L): CB 42.246 42.246 42.602 -0.356 RESID 32 (L): H 7.317 7.317 7.927 -0.610 RESID 33 (S): N 110.515 110.515 112.849 -2.334 RESID 33 (S): HA 4.442 4.442 4.310 0.132 RESID 33 (S): C 173.479 173.479 174.684 -1.205 RESID 33 (S): CA 58.210 58.210 59.825 -1.615 RESID 33 (S): CB 64.194 64.194 63.958 0.236 RESID 33 (S): H 7.389 7.389 7.727 -0.338 RESID 34 (D): N 125.920 125.920 122.603 3.317 RESID 34 (D): HA 4.617 4.617 4.605 0.012 RESID 34 (D): C 178.020 178.020 177.545 0.475 RESID 34 (D): CA 53.652 53.652 54.477 -0.825 RESID 34 (D): CB 42.056 42.056 41.250 0.806 RESID 34 (D): H 7.426 7.426 8.208 -0.782 RESID 35 (T): N 122.180 122.180 123.222 -1.042 RESID 35 (T): HA 4.223 4.223 3.922 0.301 RESID 35 (T): C 175.997 175.997 176.446 -0.449 RESID 35 (T): CA 64.686 64.686 66.369 -1.683 RESID 35 (T): CB 68.728 68.728 68.861 -0.133 RESID 35 (T): H 8.689 8.689 8.562 0.127 RESID 36 (E): N 122.403 122.403 122.022 0.381 RESID 36 (E): HA 3.698 3.698 3.868 -0.170 RESID 36 (E): C 177.497 177.497 176.498 0.999 RESID 36 (E): CA 59.317 59.317 58.635 0.682 RESID 36 (E): CB 29.107 29.107 29.246 -0.139 RESID 36 (E): H 8.818 8.818 8.034 0.784 RESID 37 (F): N 114.348 114.348 114.496 -0.148 RESID 37 (F): HA 4.857 4.857 4.824 0.033 RESID 37 (F): C 177.191 177.191 174.984 2.207 RESID 37 (F): CA 56.463 56.463 56.670 -0.207 RESID 37 (F): CB 41.086 41.086 39.448 1.638 RESID 37 (F): H 7.477 7.477 7.853 -0.376 RESID 38 (S): N 114.722 114.722 116.772 -2.050 RESID 38 (S): HA 3.822 3.822 4.627 -0.805 RESID 38 (S): C 176.516 176.516 175.599 0.917 RESID 38 (S): CA 61.996 61.996 60.310 1.686 RESID 38 (S): CB 62.761 62.761 64.300 -1.540 RESID 38 (S): H 8.546 8.546 7.972 0.574 RESID 39 (L): N 121.277 121.277 120.577 0.700 RESID 39 (L): HA 4.213 4.213 4.179 0.034 RESID 39 (L): C 179.777 179.777 179.341 0.436 RESID 39 (L): CA 57.171 57.171 57.529 -0.358 RESID 39 (L): CB 41.340 41.340 42.385 -1.045 RESID 39 (L): H 8.115 8.115 7.264 0.851 RESID 40 (I): N 120.137 120.137 116.804 3.333 RESID 40 (I): HA 3.701 3.701 3.992 -0.291 RESID 40 (I): C 178.413 178.413 176.559 1.854 RESID 40 (I): CA 63.624 63.624 63.128 0.496 RESID 40 (I): CB 38.778 38.778 38.166 0.612 RESID 40 (I): H 7.525 7.525 8.094 -0.569 RESID 41 (L): N 117.023 117.023 116.157 0.866 RESID 41 (L): HA 4.406 4.406 4.736 -0.330 RESID 41 (L): C 176.196 176.196 175.935 0.261 RESID 41 (L): CA 54.256 54.256 53.239 1.017 RESID 41 (L): CB 41.891 41.891 41.022 0.869 RESID 41 (L): H 7.608 7.608 7.749 -0.141 RESID 42 (K): N 116.369 116.369 117.996 -1.627 RESID 42 (K): HA 4.050 4.050 4.256 -0.206 RESID 42 (K): C 177.139 177.139 177.463 -0.324 RESID 42 (K): CA 59.111 59.111 57.514 1.597 RESID 42 (K): CB 32.553 32.553 32.491 0.062 RESID 42 (K): H 6.645 6.645 7.457 -0.812 RESID 43 (S): N 115.061 115.061 114.573 0.488 RESID 43 (S): HA 4.407 4.407 4.364 0.043 RESID 43 (S): C 173.754 173.754 174.658 -0.904 RESID 43 (S): CA 58.850 58.850 60.025 -1.175 RESID 43 (S): CB 63.117 63.117 63.271 -0.154 RESID 43 (S): H 8.443 8.443 8.437 0.006 RESID 44 (R): N 119.658 119.658 119.186 0.472 RESID 44 (R): HA 4.674 4.674 4.598 0.076 RESID 44 (R): C 174.410 174.410 174.488 -0.078 RESID 44 (R): CA 52.244 52.244 54.750 -2.506 RESID 44 (R): CB 31.309 31.309 31.792 -0.483 RESID 44 (R): H 8.036 8.036 7.760 0.276 RESID 45 (S): N 116.676 116.676 112.777 3.899 RESID 45 (S): HA 4.764 4.764 4.745 0.019 RESID 45 (S): C 175.294 175.294 175.339 -0.045 RESID 45 (S): CA 55.857 55.857 56.469 -0.612 RESID 45 (S): CB 66.828 66.828 65.482 1.346 RESID 45 (S): H 9.180 9.180 8.386 0.794 RESID 46 (N): N 118.004 118.004 120.150 -2.146 RESID 46 (N): HA 3.954 3.954 4.479 -0.525 RESID 46 (N): C 176.356 176.356 177.054 -0.698 RESID 46 (N): CA 57.734 57.734 56.117 1.617 RESID 46 (N): CB 36.901 36.901 37.710 -0.809 RESID 46 (N): H 9.005 9.005 8.772 0.233 RESID 47 (V): N 119.294 119.294 118.921 0.373 RESID 47 (V): HA 3.422 3.422 3.717 -0.295 RESID 47 (V): C 176.899 176.899 177.282 -0.383 RESID 47 (V): CA 65.439 65.439 65.209 0.230 RESID 47 (V): CB 31.863 31.863 31.281 0.582 RESID 47 (V): H 7.329 7.329 8.112 -0.783 RESID 48 (D): N 120.297 120.297 119.911 0.386 RESID 48 (D): HA 4.358 4.358 4.407 -0.049 RESID 48 (D): C 179.879 179.879 178.742 1.137 RESID 48 (D): CA 57.162 57.162 58.006 -0.844 RESID 48 (D): CB 41.040 41.040 40.640 0.400 RESID 48 (D): H 7.597 7.597 7.717 -0.120 RESID 49 (L): N 119.624 119.624 119.689 -0.065 RESID 49 (L): HA 3.824 3.824 4.039 -0.215 RESID 49 (L): C 176.207 176.207 178.323 -2.116 RESID 49 (L): CA 59.202 59.202 57.784 1.418 RESID 49 (L): CB 41.113 41.113 41.349 -0.236 RESID 49 (L): H 7.835 7.835 7.206 0.629 RESID 50 (K): N 119.306 119.306 119.500 -0.194 RESID 50 (K): HA 2.427 2.427 2.503 -0.076 RESID 50 (K): C 178.745 178.745 178.197 0.548 RESID 50 (K): CA 59.310 59.310 59.147 0.163 RESID 50 (K): CB 31.906 31.906 31.755 0.151 RESID 50 (K): H 6.788 6.788 7.495 -0.707 RESID 51 (D): N 118.721 118.721 119.938 -1.217 RESID 51 (D): HA 4.167 4.167 4.332 -0.165 RESID 51 (D): C 178.461 178.461 178.553 -0.092 RESID 51 (D): CA 56.852 56.852 57.469 -0.617 RESID 51 (D): CB 40.475 40.475 40.781 -0.306 RESID 51 (D): H 8.203 8.203 7.902 0.301 RESID 52 (K): N 121.009 121.009 119.773 1.236 RESID 52 (K): HA 3.776 3.776 3.988 -0.212 RESID 52 (K): C 178.328 178.328 178.595 -0.267 RESID 52 (K): CA 56.841 56.841 59.347 -2.506 RESID 52 (K): CB 31.473 31.473 32.266 -0.793 RESID 52 (K): H 7.842 7.842 7.933 -0.091 RESID 53 (W): N 119.577 119.577 120.845 -1.268 RESID 53 (W): HA 4.121 4.121 4.186 -0.065 RESID 53 (W): C 178.056 178.056 178.096 -0.040 RESID 53 (W): CA 59.505 59.505 60.802 -1.297 RESID 53 (W): CB 30.004 30.004 29.485 0.519 RESID 53 (W): H 8.469 8.469 7.526 0.943 RESID 54 (R): N 117.607 117.607 119.566 -1.959 RESID 54 (R): HA 3.721 3.721 4.037 -0.316 RESID 54 (R): C 177.399 177.399 178.630 -1.231 RESID 54 (R): CA 59.030 59.030 59.738 -0.708 RESID 54 (R): CB 29.401 29.401 29.846 -0.445 RESID 54 (R): H 7.527 7.527 8.265 -0.738 RESID 55 (N): N 115.552 115.552 117.269 -1.717 RESID 55 (N): HA 4.387 4.387 4.515 -0.128 RESID 55 (N): C 176.869 176.869 177.589 -0.720 RESID 55 (N): CA 55.320 55.320 55.694 -0.374 RESID 55 (N): CB 39.679 39.679 38.233 1.446 RESID 55 (N): H 7.242 7.242 7.678 -0.436 RESID 56 (I): N 117.285 117.285 119.103 -1.818 RESID 56 (I): HA 3.768 3.768 3.718 0.050 RESID 56 (I): C 176.781 176.781 177.253 -0.472 RESID 56 (I): CA 62.932 62.932 63.992 -1.060 RESID 56 (I): CB 38.341 38.341 37.444 0.897 RESID 56 (I): H 7.760 7.760 7.516 0.244 RESID 57 (S): N 116.184 116.184 114.851 1.333 RESID 57 (S): HA 3.676 3.676 4.049 -0.373 RESID 57 (S): C 174.964 174.964 176.540 -1.576 RESID 57 (S): CA 59.435 59.435 60.855 -1.420 RESID 57 (S): CB 63.062 63.062 63.509 -0.447 RESID 57 (S): H 7.635 7.635 7.394 0.241 RESID 58 (V): N 119.671 119.671 123.209 -3.538 RESID 58 (V): HA 3.959 3.959 3.760 0.199 RESID 58 (V): C 176.787 176.787 177.497 -0.710 RESID 58 (V): CA 63.249 63.249 66.149 -2.900 RESID 58 (V): CB 31.964 31.964 32.090 -0.126 RESID 58 (V): H 7.454 7.454 7.590 -0.136 RESID 59 (T): N 114.912 114.912 113.232 1.680 RESID 59 (T): HA 3.924 3.924 4.513 -0.589 RESID 59 (T): C 174.839 174.839 173.238 1.601 RESID 59 (T): CA 62.616 62.616 60.614 2.002 RESID 59 (T): CB 69.358 69.358 67.680 1.678 RESID 59 (T): H 7.681 7.681 7.535 0.146 RESID 60 (A): N 124.969 124.969 128.361 -3.392 RESID 60 (A): HA 4.094 4.094 4.477 -0.383 RESID 60 (A): C 177.636 177.636 177.631 0.005 RESID 60 (A): CA 52.909 52.909 53.363 -0.454 RESID 60 (A): CB 18.757 18.757 19.864 -1.107 RESID 60 (A): H 7.939 7.939 7.900 0.039 RESID 61 (L): N 119.572 119.572 114.243 5.329 RESID 61 (L): HA 4.150 4.150 4.567 -0.417 RESID 61 (L): C 177.260 177.260 177.274 -0.014 RESID 61 (L): CA 55.183 55.183 55.364 -0.181 RESID 61 (L): CB 41.901 41.901 42.251 -0.350 RESID 61 (L): H 7.812 7.812 7.641 0.171 RESID 62 (W): N 120.635 120.635 122.269 -1.634 RESID 62 (W): HA 4.617 4.617 4.422 0.195 RESID 62 (W): C 176.752 176.752 177.063 -0.311 RESID 62 (W): CA 57.262 57.262 59.078 -1.816 RESID 62 (W): CB 29.579 29.579 28.238 1.341 RESID 62 (W): H 7.851 7.851 8.025 -0.174 RESID 63 (G): N 110.695 110.695 113.980 -3.285 RESID 63 (G): C 173.238 173.238 175.093 -1.855 RESID 63 (G): CA 45.357 45.357 44.871 0.486 RESID 63 (G): H 8.132 8.132 8.327 -0.195 N HA C CA CB H RESID 3 (A): 3.236 -0.208 ----- -1.210 -1.404 -0.155 RESID 4 (P): ----- -0.052 0.325 -0.535 0.022 ----- RESID 5 (K): 0.477 -0.104 0.380 0.199 1.766 0.325 RESID 6 (Q): -0.223 -0.013 2.145 -0.255 -1.990 0.442 RESID 7 (K): 5.579 -0.286 1.181 0.107 -1.262 0.119 RESID 8 (W): 4.831 -0.481 2.440 1.903 -2.160 1.814 RESID 9 (T): 3.409 -0.136 ----- 1.064 -1.217 0.600 RESID 10 (P): ----- -0.299 1.353 0.599 -0.532 ----- RESID 11 (E): -0.455 -0.039 1.096 0.135 -0.697 -0.128 RESID 12 (E): 2.649 -0.236 0.026 0.563 2.750 0.095 RESID 13 (E): -1.569 -0.102 -0.471 1.691 0.064 0.851 RESID 14 (A): -0.792 0.006 1.106 0.106 -0.121 -0.105 RESID 15 (A): 0.592 0.426 -0.792 0.053 0.462 0.203 RESID 16 (L): -1.521 -0.022 -1.076 0.050 0.025 0.283 RESID 17 (K): -1.940 -0.056 -0.131 0.704 0.811 -0.150 RESID 18 (A): 0.753 -0.045 0.921 -0.198 0.390 0.228 RESID 19 (G): 4.586 ----- -1.353 0.467 ----- 0.984 RESID 20 (V): 1.742 -0.853 2.497 -0.270 -1.284 0.517 RESID 21 (L): 4.041 -0.236 -0.442 0.793 -0.524 0.296 RESID 22 (K): -0.419 -0.195 -0.633 0.402 2.828 -0.182 RESID 23 (H): 0.675 -0.007 0.685 0.357 0.328 0.566 RESID 24 (G): 4.249 ----- 0.575 -1.985 ----- 0.304 RESID 25 (T): -2.994 -0.967 1.170 1.167 0.887 -0.368 RESID 26 (G): -1.257 ----- 0.316 1.259 ----- -1.971 RESID 27 (K): 1.678 0.112 0.809 -1.274 -0.895 -0.192 RESID 28 (W): -3.236 -0.181 0.068 -1.277 0.810 -1.227 RESID 29 (R): -3.630 -0.192 1.030 -0.001 0.215 -0.086 RESID 30 (T): 2.681 -0.407 -0.100 -0.605 -0.103 -0.466 RESID 31 (I): 0.425 -0.466 -0.768 1.565 0.450 -0.163 RESID 32 (L): -4.591 -0.466 -0.281 0.566 -0.356 -0.610 RESID 33 (S): -2.334 0.132 -1.205 -1.615 0.236 -0.338 RESID 34 (D): 3.317 0.012 0.475 -0.825 0.806 -0.782 RESID 35 (T): -1.042 0.301 -0.449 -1.683 -0.133 0.127 RESID 36 (E): 0.381 -0.170 0.999 0.682 -0.139 0.784 RESID 37 (F): -0.148 0.033 2.207 -0.207 1.638 -0.376 RESID 38 (S): -2.050 -0.805 0.917 1.686 -1.540 0.574 RESID 39 (L): 0.700 0.034 0.436 -0.358 -1.045 0.851 RESID 40 (I): 3.333 -0.291 1.854 0.496 0.612 -0.569 RESID 41 (L): 0.866 -0.330 0.261 1.017 0.869 -0.141 RESID 42 (K): -1.627 -0.206 -0.324 1.597 0.062 -0.812 RESID 43 (S): 0.488 0.043 -0.904 -1.175 -0.154 0.006 RESID 44 (R): 0.472 0.076 -0.078 -2.506 -0.483 0.276 RESID 45 (S): 3.899 0.019 -0.045 -0.612 1.346 0.794 RESID 46 (N): -2.146 -0.525 -0.698 1.617 -0.809 0.233 RESID 47 (V): 0.373 -0.295 -0.383 0.230 0.582 -0.783 RESID 48 (D): 0.386 -0.049 1.137 -0.844 0.400 -0.120 RESID 49 (L): -0.065 -0.215 -2.116 1.418 -0.236 0.629 RESID 50 (K): -0.194 -0.076 0.548 0.163 0.151 -0.707 RESID 51 (D): -1.217 -0.165 -0.092 -0.617 -0.306 0.301 RESID 52 (K): 1.236 -0.212 -0.267 -2.506 -0.793 -0.091 RESID 53 (W): -1.268 -0.065 -0.040 -1.297 0.519 0.943 RESID 54 (R): -1.959 -0.316 -1.231 -0.708 -0.445 -0.738 RESID 55 (N): -1.717 -0.128 -0.720 -0.374 1.446 -0.436 RESID 56 (I): -1.818 0.050 -0.472 -1.060 0.897 0.244 RESID 57 (S): 1.333 -0.373 -1.576 -1.420 -0.447 0.241 RESID 58 (V): -3.538 0.199 -0.710 -2.900 -0.126 -0.136 RESID 59 (T): 1.680 -0.589 1.601 2.002 1.678 0.146 RESID 60 (A): -3.392 -0.383 0.005 -0.454 -1.107 0.039 RESID 61 (L): 5.329 -0.417 -0.014 -0.181 -0.350 0.171 RESID 62 (W): -1.634 0.195 -0.311 -1.816 1.341 -0.174 RESID 63 (G): -3.285 ----- -1.855 0.486 ----- -0.195 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 60 Average Difference: -0.222 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 67 Average Difference: 0.187 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 60 Average Difference: -0.168 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 62 Average Difference: 0.092 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 57 Average Difference: -0.066 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 60 Average Difference: -0.023 +/- 0.594 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.203 0.339 RESID 2 (G): C 173.237 173.237 172.402 0.835 RESID 2 (G): CA 44.918 44.918 45.488 -0.570 RESID 2 (G): H 8.335 8.335 8.719 -0.384 RESID 3 (A): N 124.917 124.917 125.611 -0.694 RESID 3 (A): HA 4.513 4.513 4.775 -0.262 RESID 3 (A): CA 50.370 50.370 50.597 -0.227 RESID 3 (A): CB 18.052 18.052 19.980 -1.928 RESID 3 (A): H 8.069 8.069 7.983 0.086 RESID 4 (P): HA 4.341 4.341 4.621 -0.280 RESID 4 (P): C 177.068 177.068 176.283 0.785 RESID 4 (P): CA 63.007 63.007 62.200 0.807 RESID 4 (P): CB 32.015 32.015 32.465 -0.450 RESID 5 (K): N 121.494 121.494 115.135 6.359 RESID 5 (K): HA 4.180 4.180 4.003 0.177 RESID 5 (K): C 176.697 176.697 175.959 0.738 RESID 5 (K): CA 56.140 56.140 57.037 -0.897 RESID 5 (K): CB 32.871 32.871 30.625 2.246 RESID 5 (K): H 8.376 8.376 8.554 -0.178 RESID 6 (Q): N 121.572 121.572 116.970 4.602 RESID 6 (Q): HA 4.230 4.230 4.151 0.079 RESID 6 (Q): C 176.847 176.847 175.841 1.006 RESID 6 (Q): CA 55.634 55.634 56.863 -1.229 RESID 6 (Q): CB 29.290 29.290 29.430 -0.140 RESID 6 (Q): H 8.438 8.438 7.949 0.489 RESID 7 (K): N 125.757 125.757 123.256 2.501 RESID 7 (K): HA 4.259 4.259 4.284 -0.025 RESID 7 (K): C 176.770 176.770 175.184 1.586 RESID 7 (K): CA 56.899 56.899 56.501 0.398 RESID 7 (K): CB 32.782 32.782 32.390 0.392 RESID 7 (K): H 8.500 8.500 8.754 -0.254 RESID 8 (W): N 125.581 125.581 120.086 5.495 RESID 8 (W): HA 4.504 4.504 4.718 -0.214 RESID 8 (W): C 177.459 177.459 176.342 1.117 RESID 8 (W): CA 57.777 57.777 57.040 0.737 RESID 8 (W): CB 28.836 28.836 29.672 -0.835 RESID 8 (W): H 8.959 8.959 7.684 1.275 RESID 9 (T): N 115.986 115.986 111.288 4.698 RESID 9 (T): HA 4.759 4.759 4.672 0.087 RESID 9 (T): CA 59.565 59.565 59.210 0.355 RESID 9 (T): CB 68.786 68.786 70.581 -1.795 RESID 9 (T): H 9.105 9.105 8.148 0.957 RESID 10 (P): HA 4.369 4.369 4.635 -0.266 RESID 10 (P): C 180.115 180.115 178.690 1.425 RESID 10 (P): CA 65.387 65.387 64.646 0.741 RESID 10 (P): CB 31.739 31.739 32.379 -0.640 RESID 11 (E): N 118.329 118.329 119.076 -0.747 RESID 11 (E): HA 4.065 4.065 4.034 0.031 RESID 11 (E): C 180.122 180.122 178.887 1.235 RESID 11 (E): CA 60.640 60.640 60.593 0.047 RESID 11 (E): CB 28.680 28.680 29.423 -0.743 RESID 11 (E): H 9.009 9.009 9.072 -0.063 RESID 12 (E): N 121.178 121.178 118.375 2.803 RESID 12 (E): HA 3.857 3.857 4.054 -0.197 RESID 12 (E): C 179.021 179.021 179.161 -0.140 RESID 12 (E): CA 59.900 59.900 59.246 0.654 RESID 12 (E): CB 32.276 32.276 29.363 2.913 RESID 12 (E): H 7.952 7.952 8.073 -0.121 RESID 13 (E): N 118.771 118.771 120.227 -1.456 RESID 13 (E): HA 3.928 3.928 4.003 -0.075 RESID 13 (E): C 178.499 178.499 179.018 -0.519 RESID 13 (E): CA 61.052 61.052 59.334 1.718 RESID 13 (E): CB 29.552 29.552 29.520 0.032 RESID 13 (E): H 8.446 8.446 7.572 0.874 RESID 14 (A): N 120.274 120.274 121.373 -1.099 RESID 14 (A): HA 4.095 4.095 4.160 -0.065 RESID 14 (A): C 180.719 180.719 179.520 1.199 RESID 14 (A): CA 55.053 55.053 54.935 0.117 RESID 14 (A): CB 18.019 18.019 18.200 -0.181 RESID 14 (A): H 8.434 8.434 8.487 -0.053 RESID 15 (A): N 122.356 122.356 121.856 0.500 RESID 15 (A): HA 4.381 4.381 3.947 0.434 RESID 15 (A): C 178.553 178.553 179.511 -0.958 RESID 15 (A): CA 54.786 54.786 54.855 -0.069 RESID 15 (A): CB 18.779 18.779 18.281 0.498 RESID 15 (A): H 7.900 7.900 8.042 -0.142 RESID 16 (L): N 118.626 118.626 119.935 -1.309 RESID 16 (L): HA 3.921 3.921 3.981 -0.060 RESID 16 (L): C 177.536 177.536 178.594 -1.058 RESID 16 (L): CA 58.384 58.384 58.363 0.021 RESID 16 (L): CB 42.189 42.189 42.186 0.003 RESID 16 (L): H 8.182 8.182 8.088 0.094 RESID 17 (K): N 117.009 117.009 119.155 -2.146 RESID 17 (K): HA 3.906 3.906 3.993 -0.087 RESID 17 (K): C 178.796 178.796 178.868 -0.072 RESID 17 (K): CA 60.496 60.496 59.696 0.800 RESID 17 (K): CB 32.720 32.720 31.941 0.779 RESID 17 (K): H 8.029 8.029 7.964 0.065 RESID 18 (A): N 121.422 121.422 120.840 0.582 RESID 18 (A): HA 4.021 4.021 4.005 0.016 RESID 18 (A): C 180.627 180.627 179.674 0.953 RESID 18 (A): CA 54.752 54.752 55.029 -0.277 RESID 18 (A): CB 18.405 18.405 17.861 0.544 RESID 18 (A): H 8.174 8.174 8.325 -0.151 RESID 19 (G): N 110.862 110.862 106.530 4.332 RESID 19 (G): C 174.803 174.803 176.101 -1.298 RESID 19 (G): CA 47.190 47.190 46.778 0.412 RESID 19 (G): H 8.503 8.503 7.469 1.034 RESID 20 (V): N 123.677 123.677 122.637 1.040 RESID 20 (V): HA 3.166 3.166 3.713 -0.547 RESID 20 (V): C 179.632 179.632 177.354 2.278 RESID 20 (V): CA 65.603 65.603 65.688 -0.085 RESID 20 (V): CB 30.946 30.946 31.904 -0.958 RESID 20 (V): H 8.106 8.106 7.537 0.569 RESID 21 (L): N 122.348 122.348 118.541 3.807 RESID 21 (L): HA 3.894 3.894 4.061 -0.167 RESID 21 (L): C 178.085 178.085 178.633 -0.548 RESID 21 (L): CA 58.028 58.028 57.356 0.672 RESID 21 (L): CB 41.401 41.401 41.262 0.139 RESID 21 (L): H 7.817 7.817 8.055 -0.238 RESID 22 (K): N 117.663 117.663 119.278 -1.615 RESID 22 (K): HA 3.837 3.837 4.048 -0.211 RESID 22 (K): C 177.740 177.740 178.131 -0.391 RESID 22 (K): CA 59.206 59.206 58.638 0.568 RESID 22 (K): CB 35.176 35.176 32.470 2.706 RESID 22 (K): H 7.520 7.520 7.994 -0.474 RESID 23 (H): N 113.904 113.904 113.864 0.040 RESID 23 (H): HA 4.625 4.625 4.596 0.029 RESID 23 (H): C 176.122 176.122 175.354 0.768 RESID 23 (H): CA 57.211 57.211 57.324 -0.113 RESID 23 (H): CB 33.414 33.414 31.348 2.066 RESID 23 (H): H 8.311 8.311 7.796 0.515 RESID 24 (G): N 110.098 110.098 104.739 5.359 RESID 24 (G): C 173.041 173.041 172.351 0.690 RESID 24 (G): CA 43.563 43.563 44.464 -0.901 RESID 24 (G): H 8.158 8.158 7.536 0.622 RESID 25 (T): N 108.590 108.590 111.774 -3.184 RESID 25 (T): HA 3.123 3.123 3.792 -0.669 RESID 25 (T): C 174.866 174.866 174.961 -0.095 RESID 25 (T): CA 61.992 61.992 62.306 -0.314 RESID 25 (T): CB 69.110 69.110 69.172 -0.062 RESID 25 (T): H 7.826 7.826 8.251 -0.425 RESID 26 (G): N 106.794 106.794 112.789 -5.995 RESID 26 (G): C 173.988 173.988 174.264 -0.276 RESID 26 (G): CA 45.639 45.639 44.761 0.878 RESID 26 (G): H 5.553 5.553 7.617 -2.064 RESID 27 (K): N 122.617 122.617 119.603 3.014 RESID 27 (K): HA 4.499 4.499 4.228 0.271 RESID 27 (K): C 176.586 176.586 176.572 0.014 RESID 27 (K): CA 53.590 53.590 54.588 -0.998 RESID 27 (K): CB 30.298 30.298 30.180 0.117 RESID 27 (K): H 7.025 7.025 6.977 0.048 RESID 28 (W): N 119.816 119.816 121.527 -1.711 RESID 28 (W): HA 4.130 4.130 4.193 -0.063 RESID 28 (W): C 178.012 178.012 177.991 0.021 RESID 28 (W): CA 58.414 58.414 59.459 -1.045 RESID 28 (W): CB 30.008 30.008 29.051 0.957 RESID 28 (W): H 6.384 6.384 6.835 -0.451 RESID 29 (R): N 115.616 115.616 119.174 -3.558 RESID 29 (R): HA 3.963 3.963 4.079 -0.116 RESID 29 (R): C 178.821 178.821 177.893 0.928 RESID 29 (R): CA 59.381 59.381 60.043 -0.662 RESID 29 (R): CB 29.366 29.366 29.513 -0.147 RESID 29 (R): H 8.465 8.465 8.456 0.009 RESID 30 (T): N 118.439 118.439 115.928 2.511 RESID 30 (T): HA 3.594 3.594 4.015 -0.421 RESID 30 (T): C 176.351 176.351 176.575 -0.224 RESID 30 (T): CA 66.347 66.347 66.339 0.008 RESID 30 (T): CB 68.157 68.157 68.503 -0.346 RESID 30 (T): H 7.451 7.451 7.858 -0.407 RESID 31 (I): N 121.530 121.530 121.746 -0.216 RESID 31 (I): HA 3.403 3.403 3.861 -0.458 RESID 31 (I): C 176.326 176.326 177.138 -0.812 RESID 31 (I): CA 66.885 66.885 65.647 1.238 RESID 31 (I): CB 38.320 38.320 37.963 0.357 RESID 31 (I): H 7.551 7.551 8.444 -0.893 RESID 32 (L): N 113.721 113.721 117.816 -4.095 RESID 32 (L): HA 3.871 3.871 4.306 -0.435 RESID 32 (L): C 177.633 177.633 177.651 -0.018 RESID 32 (L): CA 56.846 56.846 56.279 0.567 RESID 32 (L): CB 42.246 42.246 42.056 0.190 RESID 32 (L): H 7.317 7.317 7.752 -0.435 RESID 33 (S): N 110.515 110.515 111.972 -1.457 RESID 33 (S): HA 4.442 4.442 4.381 0.061 RESID 33 (S): C 173.479 173.479 173.752 -0.273 RESID 33 (S): CA 58.210 58.210 59.934 -1.724 RESID 33 (S): CB 64.194 64.194 64.129 0.064 RESID 33 (S): H 7.389 7.389 7.500 -0.111 RESID 34 (D): N 125.920 125.920 122.221 3.699 RESID 34 (D): HA 4.617 4.617 4.624 -0.007 RESID 34 (D): C 178.020 178.020 177.252 0.768 RESID 34 (D): CA 53.652 53.652 54.380 -0.728 RESID 34 (D): CB 42.056 42.056 41.353 0.703 RESID 34 (D): H 7.426 7.426 7.862 -0.436 RESID 35 (T): N 122.180 122.180 123.182 -1.002 RESID 35 (T): HA 4.223 4.223 4.020 0.203 RESID 35 (T): C 175.997 175.997 175.851 0.146 RESID 35 (T): CA 64.686 64.686 65.331 -0.645 RESID 35 (T): CB 68.728 68.728 68.691 0.037 RESID 35 (T): H 8.689 8.689 8.659 0.030 RESID 36 (E): N 122.403 122.403 120.304 2.099 RESID 36 (E): HA 3.698 3.698 3.862 -0.164 RESID 36 (E): C 177.497 177.497 176.456 1.041 RESID 36 (E): CA 59.317 59.317 58.075 1.242 RESID 36 (E): CB 29.107 29.107 29.537 -0.430 RESID 36 (E): H 8.818 8.818 7.979 0.839 RESID 37 (F): N 114.348 114.348 115.782 -1.434 RESID 37 (F): HA 4.857 4.857 4.900 -0.043 RESID 37 (F): C 177.191 177.191 174.880 2.311 RESID 37 (F): CA 56.463 56.463 56.545 -0.082 RESID 37 (F): CB 41.086 41.086 39.514 1.572 RESID 37 (F): H 7.477 7.477 7.703 -0.226 RESID 38 (S): N 114.722 114.722 116.894 -2.172 RESID 38 (S): HA 3.822 3.822 4.626 -0.804 RESID 38 (S): C 176.516 176.516 175.629 0.887 RESID 38 (S): CA 61.996 61.996 59.594 2.402 RESID 38 (S): CB 62.761 62.761 64.138 -1.377 RESID 38 (S): H 8.546 8.546 7.615 0.931 RESID 39 (L): N 121.277 121.277 121.547 -0.270 RESID 39 (L): HA 4.213 4.213 4.096 0.117 RESID 39 (L): C 179.777 179.777 179.153 0.624 RESID 39 (L): CA 57.171 57.171 57.714 -0.543 RESID 39 (L): CB 41.340 41.340 42.120 -0.780 RESID 39 (L): H 8.115 8.115 7.736 0.379 RESID 40 (I): N 120.137 120.137 116.411 3.726 RESID 40 (I): HA 3.701 3.701 3.963 -0.262 RESID 40 (I): C 178.413 178.413 176.120 2.293 RESID 40 (I): CA 63.624 63.624 63.145 0.479 RESID 40 (I): CB 38.778 38.778 38.181 0.597 RESID 40 (I): H 7.525 7.525 7.917 -0.392 RESID 41 (L): N 117.023 117.023 117.474 -0.451 RESID 41 (L): HA 4.406 4.406 4.620 -0.214 RESID 41 (L): C 176.196 176.196 176.270 -0.074 RESID 41 (L): CA 54.256 54.256 53.505 0.751 RESID 41 (L): CB 41.891 41.891 40.996 0.895 RESID 41 (L): H 7.608 7.608 7.260 0.348 RESID 42 (K): N 116.369 116.369 118.307 -1.938 RESID 42 (K): HA 4.050 4.050 4.296 -0.246 RESID 42 (K): C 177.139 177.139 177.363 -0.224 RESID 42 (K): CA 59.111 59.111 57.376 1.735 RESID 42 (K): CB 32.553 32.553 32.610 -0.057 RESID 42 (K): H 6.645 6.645 7.603 -0.958 RESID 43 (S): N 115.061 115.061 115.331 -0.270 RESID 43 (S): HA 4.407 4.407 4.283 0.124 RESID 43 (S): C 173.754 173.754 174.857 -1.103 RESID 43 (S): CA 58.850 58.850 60.354 -1.504 RESID 43 (S): CB 63.117 63.117 63.275 -0.158 RESID 43 (S): H 8.443 8.443 8.543 -0.100 RESID 44 (R): N 119.658 119.658 119.577 0.081 RESID 44 (R): HA 4.674 4.674 4.449 0.225 RESID 44 (R): C 174.410 174.410 174.879 -0.469 RESID 44 (R): CA 52.244 52.244 55.116 -2.872 RESID 44 (R): CB 31.309 31.309 31.363 -0.054 RESID 44 (R): H 8.036 8.036 7.899 0.137 RESID 45 (S): N 116.676 116.676 113.723 2.953 RESID 45 (S): HA 4.764 4.764 4.756 0.008 RESID 45 (S): C 175.294 175.294 175.131 0.163 RESID 45 (S): CA 55.857 55.857 56.477 -0.620 RESID 45 (S): CB 66.828 66.828 66.004 0.824 RESID 45 (S): H 9.180 9.180 8.208 0.972 RESID 46 (N): N 118.004 118.004 120.173 -2.169 RESID 46 (N): HA 3.954 3.954 4.443 -0.489 RESID 46 (N): C 176.356 176.356 177.076 -0.720 RESID 46 (N): CA 57.734 57.734 56.370 1.364 RESID 46 (N): CB 36.901 36.901 38.180 -1.279 RESID 46 (N): H 9.005 9.005 8.785 0.220 RESID 47 (V): N 119.294 119.294 119.730 -0.436 RESID 47 (V): HA 3.422 3.422 3.749 -0.327 RESID 47 (V): C 176.899 176.899 176.824 0.075 RESID 47 (V): CA 65.439 65.439 65.170 0.269 RESID 47 (V): CB 31.863 31.863 31.269 0.594 RESID 47 (V): H 7.329 7.329 8.010 -0.681 RESID 48 (D): N 120.297 120.297 120.455 -0.158 RESID 48 (D): HA 4.358 4.358 4.359 -0.001 RESID 48 (D): C 179.879 179.879 178.654 1.225 RESID 48 (D): CA 57.162 57.162 57.537 -0.375 RESID 48 (D): CB 41.040 41.040 40.822 0.218 RESID 48 (D): H 7.597 7.597 7.721 -0.124 RESID 49 (L): N 119.624 119.624 120.111 -0.487 RESID 49 (L): HA 3.824 3.824 3.824 -0.000 RESID 49 (L): C 176.207 176.207 178.319 -2.112 RESID 49 (L): CA 59.202 59.202 58.119 1.083 RESID 49 (L): CB 41.113 41.113 41.328 -0.215 RESID 49 (L): H 7.835 7.835 7.516 0.319 RESID 50 (K): N 119.306 119.306 117.307 1.999 RESID 50 (K): HA 2.427 2.427 2.582 -0.155 RESID 50 (K): C 178.745 178.745 178.443 0.302 RESID 50 (K): CA 59.310 59.310 58.702 0.608 RESID 50 (K): CB 31.906 31.906 31.574 0.332 RESID 50 (K): H 6.788 6.788 7.360 -0.572 RESID 51 (D): N 118.721 118.721 120.559 -1.838 RESID 51 (D): HA 4.167 4.167 4.326 -0.159 RESID 51 (D): C 178.461 178.461 178.237 0.224 RESID 51 (D): CA 56.852 56.852 57.416 -0.564 RESID 51 (D): CB 40.475 40.475 40.845 -0.370 RESID 51 (D): H 8.203 8.203 7.623 0.580 RESID 52 (K): N 121.009 121.009 119.505 1.504 RESID 52 (K): HA 3.776 3.776 3.853 -0.077 RESID 52 (K): C 178.328 178.328 178.474 -0.146 RESID 52 (K): CA 56.841 56.841 59.449 -2.608 RESID 52 (K): CB 31.473 31.473 32.020 -0.547 RESID 52 (K): H 7.842 7.842 8.114 -0.272 RESID 53 (W): N 119.577 119.577 120.363 -0.786 RESID 53 (W): HA 4.121 4.121 4.218 -0.097 RESID 53 (W): C 178.056 178.056 177.568 0.488 RESID 53 (W): CA 59.505 59.505 60.293 -0.788 RESID 53 (W): CB 30.004 30.004 29.215 0.789 RESID 53 (W): H 8.469 8.469 7.490 0.979 RESID 54 (R): N 117.607 117.607 120.286 -2.679 RESID 54 (R): HA 3.721 3.721 3.772 -0.051 RESID 54 (R): C 177.399 177.399 178.114 -0.715 RESID 54 (R): CA 59.030 59.030 59.664 -0.634 RESID 54 (R): CB 29.401 29.401 29.823 -0.422 RESID 54 (R): H 7.527 7.527 7.633 -0.106 RESID 55 (N): N 115.552 115.552 118.257 -2.705 RESID 55 (N): HA 4.387 4.387 4.356 0.031 RESID 55 (N): C 176.869 176.869 177.675 -0.806 RESID 55 (N): CA 55.320 55.320 56.338 -1.018 RESID 55 (N): CB 39.679 39.679 38.323 1.356 RESID 55 (N): H 7.242 7.242 7.869 -0.627 RESID 56 (I): N 117.285 117.285 117.260 0.025 RESID 56 (I): HA 3.768 3.768 3.692 0.076 RESID 56 (I): C 176.781 176.781 175.910 0.871 RESID 56 (I): CA 62.932 62.932 63.761 -0.829 RESID 56 (I): CB 38.341 38.341 37.791 0.550 RESID 56 (I): H 7.760 7.760 7.423 0.337 RESID 57 (S): N 116.184 116.184 113.248 2.936 RESID 57 (S): HA 3.676 3.676 4.064 -0.388 RESID 57 (S): C 174.964 174.964 175.567 -0.603 RESID 57 (S): CA 59.435 59.435 60.460 -1.025 RESID 57 (S): CB 63.062 63.062 63.356 -0.294 RESID 57 (S): H 7.635 7.635 6.958 0.677 RESID 58 (V): N 119.671 119.671 119.946 -0.275 RESID 58 (V): HA 3.959 3.959 3.738 0.221 RESID 58 (V): C 176.787 176.787 175.747 1.040 RESID 58 (V): CA 63.249 63.249 65.183 -1.934 RESID 58 (V): CB 31.964 31.964 31.937 0.027 RESID 58 (V): H 7.454 7.454 7.984 -0.530 RESID 59 (T): N 114.912 114.912 112.352 2.560 RESID 59 (T): HA 3.924 3.924 3.459 0.465 RESID 59 (T): C 174.839 174.839 172.669 2.170 RESID 59 (T): CA 62.616 62.616 60.939 1.677 RESID 59 (T): CB 69.358 69.358 67.626 1.732 RESID 59 (T): H 7.681 7.681 7.082 0.599 RESID 60 (A): N 124.969 124.969 131.393 -6.424 RESID 60 (A): HA 4.094 4.094 4.427 -0.333 RESID 60 (A): C 177.636 177.636 177.420 0.216 RESID 60 (A): CA 52.909 52.909 53.133 -0.224 RESID 60 (A): CB 18.757 18.757 19.800 -1.043 RESID 60 (A): H 7.939 7.939 8.525 -0.586 RESID 61 (L): N 119.572 119.572 116.433 3.139 RESID 61 (L): HA 4.150 4.150 4.764 -0.614 RESID 61 (L): C 177.260 177.260 176.392 0.868 RESID 61 (L): CA 55.183 55.183 53.821 1.362 RESID 61 (L): CB 41.901 41.901 41.049 0.852 RESID 61 (L): H 7.812 7.812 7.978 -0.166 RESID 62 (W): N 120.635 120.635 121.865 -1.230 RESID 62 (W): HA 4.617 4.617 4.609 0.008 RESID 62 (W): C 176.752 176.752 178.251 -1.499 RESID 62 (W): CA 57.262 57.262 58.443 -1.181 RESID 62 (W): CB 29.579 29.579 29.719 -0.140 RESID 62 (W): H 7.851 7.851 7.664 0.187 RESID 63 (G): N 110.695 110.695 110.079 0.616 RESID 63 (G): C 173.238 173.238 173.994 -0.756 RESID 63 (G): CA 45.357 45.357 45.273 0.084 RESID 63 (G): H 8.132 8.132 8.604 -0.472 N HA C CA CB H RESID 3 (A): -0.694 -0.262 ----- -0.227 -1.928 0.086 RESID 4 (P): ----- -0.280 0.785 0.807 -0.450 ----- RESID 5 (K): 6.359 0.177 0.738 -0.897 2.246 -0.178 RESID 6 (Q): 4.602 0.079 1.006 -1.229 -0.140 0.489 RESID 7 (K): 2.501 -0.025 1.586 0.398 0.392 -0.254 RESID 8 (W): 5.495 -0.214 1.117 0.737 -0.835 1.275 RESID 9 (T): 4.698 0.087 ----- 0.355 -1.795 0.957 RESID 10 (P): ----- -0.266 1.425 0.741 -0.640 ----- RESID 11 (E): -0.747 0.031 1.235 0.047 -0.743 -0.063 RESID 12 (E): 2.803 -0.197 -0.140 0.654 2.913 -0.121 RESID 13 (E): -1.456 -0.075 -0.519 1.718 0.032 0.874 RESID 14 (A): -1.099 -0.065 1.199 0.117 -0.181 -0.053 RESID 15 (A): 0.500 0.434 -0.958 -0.069 0.498 -0.142 RESID 16 (L): -1.309 -0.060 -1.058 0.021 0.003 0.094 RESID 17 (K): -2.146 -0.087 -0.072 0.800 0.779 0.065 RESID 18 (A): 0.582 0.016 0.953 -0.277 0.544 -0.151 RESID 19 (G): 4.332 ----- -1.298 0.412 ----- 1.034 RESID 20 (V): 1.040 -0.547 2.278 -0.085 -0.958 0.569 RESID 21 (L): 3.807 -0.167 -0.548 0.672 0.139 -0.238 RESID 22 (K): -1.615 -0.211 -0.391 0.568 2.706 -0.474 RESID 23 (H): 0.040 0.029 0.768 -0.113 2.066 0.515 RESID 24 (G): 5.359 ----- 0.690 -0.901 ----- 0.622 RESID 25 (T): -3.184 -0.669 -0.095 -0.314 -0.062 -0.425 RESID 26 (G): -5.995 ----- -0.276 0.878 ----- -2.064 RESID 27 (K): 3.014 0.271 0.014 -0.998 0.117 0.048 RESID 28 (W): -1.711 -0.063 0.021 -1.045 0.957 -0.451 RESID 29 (R): -3.558 -0.116 0.928 -0.662 -0.147 0.009 RESID 30 (T): 2.511 -0.421 -0.224 0.008 -0.346 -0.407 RESID 31 (I): -0.216 -0.458 -0.812 1.238 0.357 -0.893 RESID 32 (L): -4.095 -0.435 -0.018 0.567 0.190 -0.435 RESID 33 (S): -1.457 0.061 -0.273 -1.724 0.064 -0.111 RESID 34 (D): 3.699 -0.007 0.768 -0.728 0.703 -0.436 RESID 35 (T): -1.002 0.203 0.146 -0.645 0.037 0.030 RESID 36 (E): 2.099 -0.164 1.041 1.242 -0.430 0.839 RESID 37 (F): -1.434 -0.043 2.311 -0.082 1.572 -0.226 RESID 38 (S): -2.172 -0.804 0.887 2.402 -1.377 0.931 RESID 39 (L): -0.270 0.117 0.624 -0.543 -0.780 0.379 RESID 40 (I): 3.726 -0.262 2.293 0.479 0.597 -0.392 RESID 41 (L): -0.451 -0.214 -0.074 0.751 0.895 0.348 RESID 42 (K): -1.938 -0.246 -0.224 1.735 -0.057 -0.958 RESID 43 (S): -0.270 0.124 -1.103 -1.504 -0.158 -0.100 RESID 44 (R): 0.081 0.225 -0.469 -2.872 -0.054 0.137 RESID 45 (S): 2.953 0.008 0.163 -0.620 0.824 0.972 RESID 46 (N): -2.169 -0.489 -0.720 1.364 -1.279 0.220 RESID 47 (V): -0.436 -0.327 0.075 0.269 0.594 -0.681 RESID 48 (D): -0.158 -0.001 1.225 -0.375 0.218 -0.124 RESID 49 (L): -0.487 -0.000 -2.112 1.083 -0.215 0.319 RESID 50 (K): 1.999 -0.155 0.302 0.608 0.332 -0.572 RESID 51 (D): -1.838 -0.159 0.224 -0.564 -0.370 0.580 RESID 52 (K): 1.504 -0.077 -0.146 -2.608 -0.547 -0.272 RESID 53 (W): -0.786 -0.097 0.488 -0.788 0.789 0.979 RESID 54 (R): -2.679 -0.051 -0.715 -0.634 -0.422 -0.106 RESID 55 (N): -2.705 0.031 -0.806 -1.018 1.356 -0.627 RESID 56 (I): 0.025 0.076 0.871 -0.829 0.550 0.337 RESID 57 (S): 2.936 -0.388 -0.603 -1.025 -0.294 0.677 RESID 58 (V): -0.275 0.221 1.040 -1.934 0.027 -0.530 RESID 59 (T): 2.560 0.465 2.170 1.677 1.732 0.599 RESID 60 (A): -6.424 -0.333 0.216 -0.224 -1.043 -0.586 RESID 61 (L): 3.139 -0.614 0.868 1.362 0.852 -0.166 RESID 62 (W): -1.230 0.008 -1.499 -1.181 -0.140 0.187 RESID 63 (G): 0.616 ----- -0.756 0.084 ----- -0.472 DATA CS_STAT_INFO N RMS: 2.744 ppm Count: 60 Average Difference: -0.289 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 67 Average Difference: 0.105 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 60 Average Difference: -0.256 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 62 Average Difference: 0.056 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 57 Average Difference: -0.170 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 60 Average Difference: -0.018 +/- 0.592 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 108.816 1.726 RESID 2 (G): C 173.237 173.237 173.555 -0.318 RESID 2 (G): CA 44.918 44.918 44.769 0.149 RESID 2 (G): H 8.335 8.335 8.450 -0.115 RESID 3 (A): N 124.917 124.917 122.682 2.235 RESID 3 (A): HA 4.513 4.513 4.625 -0.112 RESID 3 (A): CA 50.370 50.370 50.943 -0.573 RESID 3 (A): CB 18.052 18.052 19.754 -1.702 RESID 3 (A): H 8.069 8.069 8.361 -0.292 RESID 4 (P): HA 4.341 4.341 4.395 -0.054 RESID 4 (P): C 177.068 177.068 176.289 0.779 RESID 4 (P): CA 63.007 63.007 63.637 -0.630 RESID 4 (P): CB 32.015 32.015 32.283 -0.268 RESID 5 (K): N 121.494 121.494 119.164 2.330 RESID 5 (K): HA 4.180 4.180 4.547 -0.367 RESID 5 (K): C 176.697 176.697 175.234 1.463 RESID 5 (K): CA 56.140 56.140 55.907 0.233 RESID 5 (K): CB 32.871 32.871 33.605 -0.734 RESID 5 (K): H 8.376 8.376 7.963 0.413 RESID 6 (Q): N 121.572 121.572 121.950 -0.378 RESID 6 (Q): HA 4.230 4.230 4.456 -0.226 RESID 6 (Q): C 176.847 176.847 175.086 1.761 RESID 6 (Q): CA 55.634 55.634 55.141 0.493 RESID 6 (Q): CB 29.290 29.290 30.638 -1.348 RESID 6 (Q): H 8.438 8.438 8.234 0.204 RESID 7 (K): N 125.757 125.757 118.886 6.871 RESID 7 (K): HA 4.259 4.259 4.223 0.036 RESID 7 (K): C 176.770 176.770 175.685 1.085 RESID 7 (K): CA 56.899 56.899 56.914 -0.015 RESID 7 (K): CB 32.782 32.782 32.542 0.240 RESID 7 (K): H 8.500 8.500 8.493 0.007 RESID 8 (W): N 125.581 125.581 120.518 5.063 RESID 8 (W): HA 4.504 4.504 4.637 -0.133 RESID 8 (W): C 177.459 177.459 175.903 1.556 RESID 8 (W): CA 57.777 57.777 56.329 1.448 RESID 8 (W): CB 28.836 28.836 31.291 -2.455 RESID 8 (W): H 8.959 8.959 7.432 1.527 RESID 9 (T): N 115.986 115.986 110.281 5.705 RESID 9 (T): HA 4.759 4.759 4.932 -0.173 RESID 9 (T): CA 59.565 59.565 58.531 1.034 RESID 9 (T): CB 68.786 68.786 69.819 -1.033 RESID 9 (T): H 9.105 9.105 8.437 0.668 RESID 10 (P): HA 4.369 4.369 4.574 -0.205 RESID 10 (P): C 180.115 180.115 178.830 1.285 RESID 10 (P): CA 65.387 65.387 64.882 0.505 RESID 10 (P): CB 31.739 31.739 32.384 -0.645 RESID 11 (E): N 118.329 118.329 118.466 -0.137 RESID 11 (E): HA 4.065 4.065 4.056 0.009 RESID 11 (E): C 180.122 180.122 178.923 1.199 RESID 11 (E): CA 60.640 60.640 60.101 0.539 RESID 11 (E): CB 28.680 28.680 29.412 -0.732 RESID 11 (E): H 9.009 9.009 9.085 -0.076 RESID 12 (E): N 121.178 121.178 118.530 2.648 RESID 12 (E): HA 3.857 3.857 4.035 -0.178 RESID 12 (E): C 179.021 179.021 178.782 0.239 RESID 12 (E): CA 59.900 59.900 59.095 0.805 RESID 12 (E): CB 32.276 32.276 29.428 2.848 RESID 12 (E): H 7.952 7.952 7.709 0.243 RESID 13 (E): N 118.771 118.771 120.266 -1.495 RESID 13 (E): HA 3.928 3.928 3.860 0.068 RESID 13 (E): C 178.499 178.499 178.829 -0.330 RESID 13 (E): CA 61.052 61.052 59.285 1.767 RESID 13 (E): CB 29.552 29.552 29.487 0.065 RESID 13 (E): H 8.446 8.446 7.491 0.955 RESID 14 (A): N 120.274 120.274 120.860 -0.586 RESID 14 (A): HA 4.095 4.095 4.050 0.045 RESID 14 (A): C 180.719 180.719 179.419 1.300 RESID 14 (A): CA 55.053 55.053 54.980 0.073 RESID 14 (A): CB 18.019 18.019 18.232 -0.213 RESID 14 (A): H 8.434 8.434 8.213 0.221 RESID 15 (A): N 122.356 122.356 120.983 1.373 RESID 15 (A): HA 4.381 4.381 3.534 0.847 RESID 15 (A): C 178.553 178.553 179.217 -0.664 RESID 15 (A): CA 54.786 54.786 54.249 0.536 RESID 15 (A): CB 18.779 18.779 18.183 0.596 RESID 15 (A): H 7.900 7.900 7.646 0.254 RESID 16 (L): N 118.626 118.626 119.824 -1.198 RESID 16 (L): HA 3.921 3.921 3.730 0.191 RESID 16 (L): C 177.536 177.536 178.443 -0.907 RESID 16 (L): CA 58.384 58.384 58.037 0.347 RESID 16 (L): CB 42.189 42.189 41.640 0.549 RESID 16 (L): H 8.182 8.182 8.045 0.137 RESID 17 (K): N 117.009 117.009 118.534 -1.525 RESID 17 (K): HA 3.906 3.906 3.756 0.150 RESID 17 (K): C 178.796 178.796 178.692 0.104 RESID 17 (K): CA 60.496 60.496 59.452 1.044 RESID 17 (K): CB 32.720 32.720 31.756 0.964 RESID 17 (K): H 8.029 8.029 7.589 0.440 RESID 18 (A): N 121.422 121.422 120.751 0.671 RESID 18 (A): HA 4.021 4.021 4.058 -0.037 RESID 18 (A): C 180.627 180.627 179.836 0.791 RESID 18 (A): CA 54.752 54.752 54.976 -0.224 RESID 18 (A): CB 18.405 18.405 17.766 0.639 RESID 18 (A): H 8.174 8.174 7.524 0.650 RESID 19 (G): N 110.862 110.862 106.636 4.226 RESID 19 (G): C 174.803 174.803 176.255 -1.452 RESID 19 (G): CA 47.190 47.190 46.978 0.212 RESID 19 (G): H 8.503 8.503 7.496 1.007 RESID 20 (V): N 123.677 123.677 122.898 0.779 RESID 20 (V): HA 3.166 3.166 3.724 -0.558 RESID 20 (V): C 179.632 179.632 177.527 2.105 RESID 20 (V): CA 65.603 65.603 66.028 -0.425 RESID 20 (V): CB 30.946 30.946 32.020 -1.074 RESID 20 (V): H 8.106 8.106 7.585 0.521 RESID 21 (L): N 122.348 122.348 118.881 3.467 RESID 21 (L): HA 3.894 3.894 4.024 -0.130 RESID 21 (L): C 178.085 178.085 178.653 -0.568 RESID 21 (L): CA 58.028 58.028 57.446 0.582 RESID 21 (L): CB 41.401 41.401 42.010 -0.609 RESID 21 (L): H 7.817 7.817 8.037 -0.220 RESID 22 (K): N 117.663 117.663 118.211 -0.548 RESID 22 (K): HA 3.837 3.837 4.092 -0.255 RESID 22 (K): C 177.740 177.740 178.277 -0.537 RESID 22 (K): CA 59.206 59.206 58.771 0.435 RESID 22 (K): CB 35.176 35.176 32.424 2.752 RESID 22 (K): H 7.520 7.520 7.926 -0.406 RESID 23 (H): N 113.904 113.904 113.133 0.771 RESID 23 (H): HA 4.625 4.625 4.667 -0.042 RESID 23 (H): C 176.122 176.122 175.239 0.883 RESID 23 (H): CA 57.211 57.211 56.496 0.715 RESID 23 (H): CB 33.414 33.414 33.220 0.194 RESID 23 (H): H 8.311 8.311 7.758 0.553 RESID 24 (G): N 110.098 110.098 108.091 2.007 RESID 24 (G): C 173.041 173.041 172.725 0.316 RESID 24 (G): CA 43.563 43.563 44.827 -1.264 RESID 24 (G): H 8.158 8.158 7.499 0.659 RESID 25 (T): N 108.590 108.590 115.647 -7.057 RESID 25 (T): HA 3.123 3.123 4.364 -1.241 RESID 25 (T): C 174.866 174.866 176.223 -1.357 RESID 25 (T): CA 61.992 61.992 63.703 -1.711 RESID 25 (T): CB 69.110 69.110 69.475 -0.365 RESID 25 (T): H 7.826 7.826 8.280 -0.454 RESID 26 (G): N 106.794 106.794 114.768 -7.974 RESID 26 (G): C 173.988 173.988 174.739 -0.751 RESID 26 (G): CA 45.639 45.639 45.546 0.093 RESID 26 (G): H 5.553 5.553 8.796 -3.243 RESID 27 (K): N 122.617 122.617 123.041 -0.424 RESID 27 (K): HA 4.499 4.499 3.994 0.505 RESID 27 (K): C 176.586 176.586 176.244 0.342 RESID 27 (K): CA 53.590 53.590 53.818 -0.228 RESID 27 (K): CB 30.298 30.298 30.381 -0.083 RESID 27 (K): H 7.025 7.025 7.568 -0.543 RESID 28 (W): N 119.816 119.816 120.551 -0.735 RESID 28 (W): HA 4.130 4.130 3.847 0.283 RESID 28 (W): C 178.012 178.012 177.443 0.569 RESID 28 (W): CA 58.414 58.414 60.199 -1.785 RESID 28 (W): CB 30.008 30.008 28.127 1.881 RESID 28 (W): H 6.384 6.384 7.217 -0.833 RESID 29 (R): N 115.616 115.616 119.787 -4.171 RESID 29 (R): HA 3.963 3.963 4.149 -0.186 RESID 29 (R): C 178.821 178.821 178.122 0.699 RESID 29 (R): CA 59.381 59.381 59.594 -0.213 RESID 29 (R): CB 29.366 29.366 29.739 -0.373 RESID 29 (R): H 8.465 8.465 7.688 0.777 RESID 30 (T): N 118.439 118.439 116.575 1.864 RESID 30 (T): HA 3.594 3.594 3.922 -0.328 RESID 30 (T): C 176.351 176.351 176.854 -0.503 RESID 30 (T): CA 66.347 66.347 65.935 0.412 RESID 30 (T): CB 68.157 68.157 68.004 0.153 RESID 30 (T): H 7.451 7.451 7.718 -0.267 RESID 31 (I): N 121.530 121.530 120.513 1.017 RESID 31 (I): HA 3.403 3.403 3.748 -0.345 RESID 31 (I): C 176.326 176.326 178.042 -1.716 RESID 31 (I): CA 66.885 66.885 65.308 1.577 RESID 31 (I): CB 38.320 38.320 37.537 0.783 RESID 31 (I): H 7.551 7.551 8.205 -0.654 RESID 32 (L): N 113.721 113.721 119.876 -6.155 RESID 32 (L): HA 3.871 3.871 4.092 -0.221 RESID 32 (L): C 177.633 177.633 177.929 -0.296 RESID 32 (L): CA 56.846 56.846 56.802 0.044 RESID 32 (L): CB 42.246 42.246 42.060 0.186 RESID 32 (L): H 7.317 7.317 7.652 -0.335 RESID 33 (S): N 110.515 110.515 112.225 -1.710 RESID 33 (S): HA 4.442 4.442 4.257 0.185 RESID 33 (S): C 173.479 173.479 174.358 -0.879 RESID 33 (S): CA 58.210 58.210 60.030 -1.820 RESID 33 (S): CB 64.194 64.194 63.544 0.650 RESID 33 (S): H 7.389 7.389 7.728 -0.339 RESID 34 (D): N 125.920 125.920 122.097 3.823 RESID 34 (D): HA 4.617 4.617 4.648 -0.031 RESID 34 (D): C 178.020 178.020 177.261 0.759 RESID 34 (D): CA 53.652 53.652 53.906 -0.254 RESID 34 (D): CB 42.056 42.056 41.100 0.956 RESID 34 (D): H 7.426 7.426 7.778 -0.352 RESID 35 (T): N 122.180 122.180 122.973 -0.793 RESID 35 (T): HA 4.223 4.223 3.961 0.262 RESID 35 (T): C 175.997 175.997 175.941 0.056 RESID 35 (T): CA 64.686 64.686 65.833 -1.147 RESID 35 (T): CB 68.728 68.728 68.734 -0.006 RESID 35 (T): H 8.689 8.689 8.500 0.189 RESID 36 (E): N 122.403 122.403 120.748 1.655 RESID 36 (E): HA 3.698 3.698 3.882 -0.184 RESID 36 (E): C 177.497 177.497 176.885 0.612 RESID 36 (E): CA 59.317 59.317 58.574 0.744 RESID 36 (E): CB 29.107 29.107 29.541 -0.434 RESID 36 (E): H 8.818 8.818 7.832 0.986 RESID 37 (F): N 114.348 114.348 114.860 -0.512 RESID 37 (F): HA 4.857 4.857 4.814 0.043 RESID 37 (F): C 177.191 177.191 174.842 2.349 RESID 37 (F): CA 56.463 56.463 56.733 -0.270 RESID 37 (F): CB 41.086 41.086 39.693 1.393 RESID 37 (F): H 7.477 7.477 7.921 -0.444 RESID 38 (S): N 114.722 114.722 117.065 -2.343 RESID 38 (S): HA 3.822 3.822 4.516 -0.694 RESID 38 (S): C 176.516 176.516 175.630 0.886 RESID 38 (S): CA 61.996 61.996 59.711 2.285 RESID 38 (S): CB 62.761 62.761 63.602 -0.841 RESID 38 (S): H 8.546 8.546 7.614 0.932 RESID 39 (L): N 121.277 121.277 120.286 0.991 RESID 39 (L): HA 4.213 4.213 4.132 0.081 RESID 39 (L): C 179.777 179.777 178.260 1.517 RESID 39 (L): CA 57.171 57.171 57.346 -0.175 RESID 39 (L): CB 41.340 41.340 42.359 -1.019 RESID 39 (L): H 8.115 8.115 7.367 0.748 RESID 40 (I): N 120.137 120.137 115.185 4.952 RESID 40 (I): HA 3.701 3.701 4.044 -0.343 RESID 40 (I): C 178.413 178.413 176.549 1.864 RESID 40 (I): CA 63.624 63.624 63.208 0.416 RESID 40 (I): CB 38.778 38.778 38.199 0.579 RESID 40 (I): H 7.525 7.525 8.038 -0.513 RESID 41 (L): N 117.023 117.023 116.622 0.401 RESID 41 (L): HA 4.406 4.406 4.715 -0.309 RESID 41 (L): C 176.196 176.196 176.124 0.072 RESID 41 (L): CA 54.256 54.256 53.337 0.919 RESID 41 (L): CB 41.891 41.891 40.877 1.014 RESID 41 (L): H 7.608 7.608 7.753 -0.145 RESID 42 (K): N 116.369 116.369 117.727 -1.358 RESID 42 (K): HA 4.050 4.050 4.244 -0.194 RESID 42 (K): C 177.139 177.139 177.460 -0.321 RESID 42 (K): CA 59.111 59.111 57.521 1.590 RESID 42 (K): CB 32.553 32.553 32.478 0.075 RESID 42 (K): H 6.645 6.645 7.434 -0.789 RESID 43 (S): N 115.061 115.061 113.788 1.273 RESID 43 (S): HA 4.407 4.407 4.459 -0.052 RESID 43 (S): C 173.754 173.754 174.436 -0.682 RESID 43 (S): CA 58.850 58.850 58.566 0.284 RESID 43 (S): CB 63.117 63.117 63.096 0.021 RESID 43 (S): H 8.443 8.443 8.554 -0.111 RESID 44 (R): N 119.658 119.658 118.822 0.836 RESID 44 (R): HA 4.674 4.674 4.611 0.063 RESID 44 (R): C 174.410 174.410 174.716 -0.306 RESID 44 (R): CA 52.244 52.244 54.918 -2.674 RESID 44 (R): CB 31.309 31.309 33.184 -1.875 RESID 44 (R): H 8.036 8.036 7.215 0.821 RESID 45 (S): N 116.676 116.676 114.505 2.171 RESID 45 (S): HA 4.764 4.764 4.801 -0.037 RESID 45 (S): C 175.294 175.294 175.398 -0.104 RESID 45 (S): CA 55.857 55.857 56.763 -0.906 RESID 45 (S): CB 66.828 66.828 65.945 0.883 RESID 45 (S): H 9.180 9.180 8.548 0.632 RESID 46 (N): N 118.004 118.004 120.343 -2.339 RESID 46 (N): HA 3.954 3.954 4.389 -0.435 RESID 46 (N): C 176.356 176.356 176.840 -0.484 RESID 46 (N): CA 57.734 57.734 56.360 1.374 RESID 46 (N): CB 36.901 36.901 37.814 -0.913 RESID 46 (N): H 9.005 9.005 8.805 0.200 RESID 47 (V): N 119.294 119.294 119.848 -0.554 RESID 47 (V): HA 3.422 3.422 3.621 -0.199 RESID 47 (V): C 176.899 176.899 177.416 -0.517 RESID 47 (V): CA 65.439 65.439 65.653 -0.214 RESID 47 (V): CB 31.863 31.863 31.215 0.648 RESID 47 (V): H 7.329 7.329 8.082 -0.753 RESID 48 (D): N 120.297 120.297 120.216 0.081 RESID 48 (D): HA 4.358 4.358 4.503 -0.145 RESID 48 (D): C 179.879 179.879 178.910 0.969 RESID 48 (D): CA 57.162 57.162 57.795 -0.633 RESID 48 (D): CB 41.040 41.040 40.700 0.341 RESID 48 (D): H 7.597 7.597 7.786 -0.189 RESID 49 (L): N 119.624 119.624 119.897 -0.273 RESID 49 (L): HA 3.824 3.824 4.202 -0.378 RESID 49 (L): C 176.207 176.207 178.708 -2.501 RESID 49 (L): CA 59.202 59.202 57.787 1.415 RESID 49 (L): CB 41.113 41.113 41.375 -0.262 RESID 49 (L): H 7.835 7.835 7.488 0.347 RESID 50 (K): N 119.306 119.306 120.108 -0.802 RESID 50 (K): HA 2.427 2.427 4.032 -1.605 RESID 50 (K): C 178.745 178.745 178.582 0.163 RESID 50 (K): CA 59.310 59.310 59.739 -0.429 RESID 50 (K): CB 31.906 31.906 32.018 -0.112 RESID 50 (K): H 6.788 6.788 8.037 -1.249 RESID 51 (D): N 118.721 118.721 120.327 -1.606 RESID 51 (D): HA 4.167 4.167 4.410 -0.243 RESID 51 (D): C 178.461 178.461 178.561 -0.100 RESID 51 (D): CA 56.852 56.852 57.468 -0.616 RESID 51 (D): CB 40.475 40.475 40.813 -0.338 RESID 51 (D): H 8.203 8.203 8.002 0.201 RESID 52 (K): N 121.009 121.009 119.717 1.292 RESID 52 (K): HA 3.776 3.776 4.009 -0.233 RESID 52 (K): C 178.328 178.328 179.278 -0.950 RESID 52 (K): CA 56.841 56.841 59.650 -2.809 RESID 52 (K): CB 31.473 31.473 32.246 -0.773 RESID 52 (K): H 7.842 7.842 8.090 -0.248 RESID 53 (W): N 119.577 119.577 119.687 -0.110 RESID 53 (W): HA 4.121 4.121 4.331 -0.210 RESID 53 (W): C 178.056 178.056 178.837 -0.781 RESID 53 (W): CA 59.505 59.505 59.719 -0.214 RESID 53 (W): CB 30.004 30.004 29.559 0.445 RESID 53 (W): H 8.469 8.469 8.072 0.397 RESID 54 (R): N 117.607 117.607 119.900 -2.293 RESID 54 (R): HA 3.721 3.721 3.929 -0.208 RESID 54 (R): C 177.399 177.399 178.117 -0.718 RESID 54 (R): CA 59.030 59.030 59.661 -0.631 RESID 54 (R): CB 29.401 29.401 30.242 -0.841 RESID 54 (R): H 7.527 7.527 8.076 -0.549 RESID 55 (N): N 115.552 115.552 117.017 -1.465 RESID 55 (N): HA 4.387 4.387 4.520 -0.133 RESID 55 (N): C 176.869 176.869 177.814 -0.945 RESID 55 (N): CA 55.320 55.320 55.909 -0.589 RESID 55 (N): CB 39.679 39.679 38.383 1.296 RESID 55 (N): H 7.242 7.242 8.362 -1.120 RESID 56 (I): N 117.285 117.285 117.336 -0.051 RESID 56 (I): HA 3.768 3.768 4.095 -0.327 RESID 56 (I): C 176.781 176.781 176.932 -0.151 RESID 56 (I): CA 62.932 62.932 63.091 -0.159 RESID 56 (I): CB 38.341 38.341 38.168 0.173 RESID 56 (I): H 7.760 7.760 7.683 0.077 RESID 57 (S): N 116.184 116.184 114.242 1.942 RESID 57 (S): HA 3.676 3.676 4.533 -0.857 RESID 57 (S): C 174.964 174.964 175.160 -0.196 RESID 57 (S): CA 59.435 59.435 59.294 0.141 RESID 57 (S): CB 63.062 63.062 63.471 -0.409 RESID 57 (S): H 7.635 7.635 7.427 0.208 RESID 58 (V): N 119.671 119.671 120.342 -0.671 RESID 58 (V): HA 3.959 3.959 4.143 -0.184 RESID 58 (V): C 176.787 176.787 175.811 0.976 RESID 58 (V): CA 63.249 63.249 63.045 0.204 RESID 58 (V): CB 31.964 31.964 32.775 -0.811 RESID 58 (V): H 7.454 7.454 7.424 0.030 RESID 59 (T): N 114.912 114.912 115.407 -0.495 RESID 59 (T): HA 3.924 3.924 4.602 -0.678 RESID 59 (T): C 174.839 174.839 173.952 0.887 RESID 59 (T): CA 62.616 62.616 60.925 1.690 RESID 59 (T): CB 69.358 69.358 68.213 1.145 RESID 59 (T): H 7.681 7.681 8.045 -0.364 RESID 60 (A): N 124.969 124.969 128.172 -3.203 RESID 60 (A): HA 4.094 4.094 4.618 -0.524 RESID 60 (A): C 177.636 177.636 177.165 0.471 RESID 60 (A): CA 52.909 52.909 53.292 -0.383 RESID 60 (A): CB 18.757 18.757 19.560 -0.803 RESID 60 (A): H 7.939 7.939 8.288 -0.349 RESID 61 (L): N 119.572 119.572 113.299 6.273 RESID 61 (L): HA 4.150 4.150 4.637 -0.487 RESID 61 (L): C 177.260 177.260 176.660 0.600 RESID 61 (L): CA 55.183 55.183 54.516 0.667 RESID 61 (L): CB 41.901 41.901 42.495 -0.594 RESID 61 (L): H 7.812 7.812 7.721 0.091 RESID 62 (W): N 120.635 120.635 121.435 -0.800 RESID 62 (W): HA 4.617 4.617 4.481 0.136 RESID 62 (W): C 176.752 176.752 176.840 -0.088 RESID 62 (W): CA 57.262 57.262 58.656 -1.394 RESID 62 (W): CB 29.579 29.579 27.926 1.653 RESID 62 (W): H 7.851 7.851 7.898 -0.047 RESID 63 (G): N 110.695 110.695 111.902 -1.207 RESID 63 (G): C 173.238 173.238 174.499 -1.261 RESID 63 (G): CA 45.357 45.357 44.646 0.711 RESID 63 (G): H 8.132 8.132 8.045 0.087 N HA C CA CB H RESID 3 (A): 2.235 -0.112 ----- -0.573 -1.702 -0.292 RESID 4 (P): ----- -0.054 0.779 -0.630 -0.268 ----- RESID 5 (K): 2.330 -0.367 1.463 0.233 -0.734 0.413 RESID 6 (Q): -0.378 -0.226 1.761 0.493 -1.348 0.204 RESID 7 (K): 6.871 0.036 1.085 -0.015 0.240 0.007 RESID 8 (W): 5.063 -0.133 1.556 1.448 -2.455 1.527 RESID 9 (T): 5.705 -0.173 ----- 1.034 -1.033 0.668 RESID 10 (P): ----- -0.205 1.285 0.505 -0.645 ----- RESID 11 (E): -0.137 0.009 1.199 0.539 -0.732 -0.076 RESID 12 (E): 2.648 -0.178 0.239 0.805 2.848 0.243 RESID 13 (E): -1.495 0.068 -0.330 1.767 0.065 0.955 RESID 14 (A): -0.586 0.045 1.300 0.073 -0.213 0.221 RESID 15 (A): 1.373 0.847 -0.664 0.536 0.596 0.254 RESID 16 (L): -1.198 0.191 -0.907 0.347 0.549 0.137 RESID 17 (K): -1.525 0.150 0.104 1.044 0.964 0.440 RESID 18 (A): 0.671 -0.037 0.791 -0.224 0.639 0.650 RESID 19 (G): 4.226 ----- -1.452 0.212 ----- 1.007 RESID 20 (V): 0.779 -0.558 2.105 -0.425 -1.074 0.521 RESID 21 (L): 3.467 -0.130 -0.568 0.582 -0.609 -0.220 RESID 22 (K): -0.548 -0.255 -0.537 0.435 2.752 -0.406 RESID 23 (H): 0.771 -0.042 0.883 0.715 0.194 0.553 RESID 24 (G): 2.007 ----- 0.316 -1.264 ----- 0.659 RESID 25 (T): -7.057 -1.241 -1.357 -1.711 -0.365 -0.454 RESID 26 (G): -7.974 ----- -0.751 0.093 ----- -3.243 RESID 27 (K): -0.424 0.505 0.342 -0.228 -0.083 -0.543 RESID 28 (W): -0.735 0.283 0.569 -1.785 1.881 -0.833 RESID 29 (R): -4.171 -0.186 0.699 -0.213 -0.373 0.777 RESID 30 (T): 1.864 -0.328 -0.503 0.412 0.153 -0.267 RESID 31 (I): 1.017 -0.345 -1.716 1.577 0.783 -0.654 RESID 32 (L): -6.155 -0.221 -0.296 0.044 0.186 -0.335 RESID 33 (S): -1.710 0.185 -0.879 -1.820 0.650 -0.339 RESID 34 (D): 3.823 -0.031 0.759 -0.254 0.956 -0.352 RESID 35 (T): -0.793 0.262 0.056 -1.147 -0.006 0.189 RESID 36 (E): 1.655 -0.184 0.612 0.744 -0.434 0.986 RESID 37 (F): -0.512 0.043 2.349 -0.270 1.393 -0.444 RESID 38 (S): -2.343 -0.694 0.886 2.285 -0.841 0.932 RESID 39 (L): 0.991 0.081 1.517 -0.175 -1.019 0.748 RESID 40 (I): 4.952 -0.343 1.864 0.416 0.579 -0.513 RESID 41 (L): 0.401 -0.309 0.072 0.919 1.014 -0.145 RESID 42 (K): -1.358 -0.194 -0.321 1.590 0.075 -0.789 RESID 43 (S): 1.273 -0.052 -0.682 0.284 0.021 -0.111 RESID 44 (R): 0.836 0.063 -0.306 -2.674 -1.875 0.821 RESID 45 (S): 2.171 -0.037 -0.104 -0.906 0.883 0.632 RESID 46 (N): -2.339 -0.435 -0.484 1.374 -0.913 0.200 RESID 47 (V): -0.554 -0.199 -0.517 -0.214 0.648 -0.753 RESID 48 (D): 0.081 -0.145 0.969 -0.633 0.341 -0.189 RESID 49 (L): -0.273 -0.378 -2.501 1.415 -0.262 0.347 RESID 50 (K): -0.802 -1.605 0.163 -0.429 -0.112 -1.249 RESID 51 (D): -1.606 -0.243 -0.100 -0.616 -0.338 0.201 RESID 52 (K): 1.292 -0.233 -0.950 -2.809 -0.773 -0.248 RESID 53 (W): -0.110 -0.210 -0.781 -0.214 0.445 0.397 RESID 54 (R): -2.293 -0.208 -0.718 -0.631 -0.841 -0.549 RESID 55 (N): -1.465 -0.133 -0.945 -0.589 1.296 -1.120 RESID 56 (I): -0.051 -0.327 -0.151 -0.159 0.173 0.077 RESID 57 (S): 1.942 -0.857 -0.196 0.141 -0.409 0.208 RESID 58 (V): -0.671 -0.184 0.976 0.204 -0.811 0.030 RESID 59 (T): -0.495 -0.678 0.887 1.690 1.145 -0.364 RESID 60 (A): -3.203 -0.524 0.471 -0.383 -0.803 -0.349 RESID 61 (L): 6.273 -0.487 0.600 0.667 -0.594 0.091 RESID 62 (W): -0.800 0.136 -0.088 -1.394 1.653 -0.047 RESID 63 (G): -1.207 ----- -1.261 0.711 ----- 0.087 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 60 Average Difference: -0.225 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 67 Average Difference: 0.181 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 60 Average Difference: -0.138 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 62 Average Difference: -0.050 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 57 Average Difference: -0.026 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 60 Average Difference: -0.003 +/- 0.705 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 109.536 1.006 RESID 2 (G): C 173.237 173.237 172.313 0.924 RESID 2 (G): CA 44.918 44.918 45.143 -0.225 RESID 2 (G): H 8.335 8.335 8.762 -0.427 RESID 3 (A): N 124.917 124.917 125.053 -0.136 RESID 3 (A): HA 4.513 4.513 5.280 -0.767 RESID 3 (A): CA 50.370 50.370 51.282 -0.912 RESID 3 (A): CB 18.052 18.052 20.587 -2.535 RESID 3 (A): H 8.069 8.069 8.675 -0.606 RESID 4 (P): HA 4.341 4.341 4.321 0.020 RESID 4 (P): C 177.068 177.068 176.723 0.345 RESID 4 (P): CA 63.007 63.007 63.294 -0.287 RESID 4 (P): CB 32.015 32.015 32.083 -0.068 RESID 5 (K): N 121.494 121.494 116.114 5.380 RESID 5 (K): HA 4.180 4.180 3.980 0.200 RESID 5 (K): C 176.697 176.697 176.103 0.594 RESID 5 (K): CA 56.140 56.140 57.078 -0.938 RESID 5 (K): CB 32.871 32.871 29.495 3.376 RESID 5 (K): H 8.376 8.376 8.592 -0.216 RESID 6 (Q): N 121.572 121.572 118.119 3.453 RESID 6 (Q): HA 4.230 4.230 4.283 -0.053 RESID 6 (Q): C 176.847 176.847 176.741 0.106 RESID 6 (Q): CA 55.634 55.634 56.999 -1.365 RESID 6 (Q): CB 29.290 29.290 29.781 -0.491 RESID 6 (Q): H 8.438 8.438 8.428 0.010 RESID 7 (K): N 125.757 125.757 117.495 8.262 RESID 7 (K): HA 4.259 4.259 4.297 -0.038 RESID 7 (K): C 176.770 176.770 175.665 1.105 RESID 7 (K): CA 56.899 56.899 56.475 0.424 RESID 7 (K): CB 32.782 32.782 33.855 -1.073 RESID 7 (K): H 8.500 8.500 7.904 0.596 RESID 8 (W): N 125.581 125.581 119.054 6.527 RESID 8 (W): HA 4.504 4.504 4.787 -0.283 RESID 8 (W): C 177.459 177.459 173.866 3.593 RESID 8 (W): CA 57.777 57.777 56.530 1.247 RESID 8 (W): CB 28.836 28.836 29.820 -0.984 RESID 8 (W): H 8.959 8.959 7.091 1.868 RESID 9 (T): N 115.986 115.986 112.153 3.833 RESID 9 (T): HA 4.759 4.759 4.967 -0.208 RESID 9 (T): CA 59.565 59.565 58.923 0.642 RESID 9 (T): CB 68.786 68.786 70.487 -1.701 RESID 9 (T): H 9.105 9.105 8.423 0.682 RESID 10 (P): HA 4.369 4.369 4.399 -0.030 RESID 10 (P): C 180.115 180.115 178.608 1.507 RESID 10 (P): CA 65.387 65.387 65.057 0.330 RESID 10 (P): CB 31.739 31.739 32.048 -0.309 RESID 11 (E): N 118.329 118.329 118.712 -0.383 RESID 11 (E): HA 4.065 4.065 4.087 -0.022 RESID 11 (E): C 180.122 180.122 178.898 1.224 RESID 11 (E): CA 60.640 60.640 59.967 0.673 RESID 11 (E): CB 28.680 28.680 29.245 -0.565 RESID 11 (E): H 9.009 9.009 9.105 -0.096 RESID 12 (E): N 121.178 121.178 118.710 2.468 RESID 12 (E): HA 3.857 3.857 4.021 -0.164 RESID 12 (E): C 179.021 179.021 178.842 0.179 RESID 12 (E): CA 59.900 59.900 59.328 0.572 RESID 12 (E): CB 32.276 32.276 29.426 2.850 RESID 12 (E): H 7.952 7.952 7.769 0.183 RESID 13 (E): N 118.771 118.771 120.059 -1.288 RESID 13 (E): HA 3.928 3.928 3.957 -0.029 RESID 13 (E): C 178.499 178.499 178.927 -0.428 RESID 13 (E): CA 61.052 61.052 59.342 1.710 RESID 13 (E): CB 29.552 29.552 29.436 0.116 RESID 13 (E): H 8.446 8.446 7.606 0.840 RESID 14 (A): N 120.274 120.274 120.953 -0.679 RESID 14 (A): HA 4.095 4.095 4.078 0.017 RESID 14 (A): C 180.719 180.719 179.566 1.153 RESID 14 (A): CA 55.053 55.053 54.867 0.186 RESID 14 (A): CB 18.019 18.019 18.127 -0.108 RESID 14 (A): H 8.434 8.434 8.173 0.261 RESID 15 (A): N 122.356 122.356 121.881 0.475 RESID 15 (A): HA 4.381 4.381 3.838 0.543 RESID 15 (A): C 178.553 178.553 179.330 -0.777 RESID 15 (A): CA 54.786 54.786 54.671 0.115 RESID 15 (A): CB 18.779 18.779 18.261 0.518 RESID 15 (A): H 7.900 7.900 7.788 0.112 RESID 16 (L): N 118.626 118.626 120.140 -1.514 RESID 16 (L): HA 3.921 3.921 3.900 0.021 RESID 16 (L): C 177.536 177.536 178.555 -1.019 RESID 16 (L): CA 58.384 58.384 58.364 0.021 RESID 16 (L): CB 42.189 42.189 42.125 0.064 RESID 16 (L): H 8.182 8.182 8.008 0.174 RESID 17 (K): N 117.009 117.009 118.933 -1.924 RESID 17 (K): HA 3.906 3.906 3.891 0.015 RESID 17 (K): C 178.796 178.796 178.840 -0.044 RESID 17 (K): CA 60.496 60.496 59.629 0.867 RESID 17 (K): CB 32.720 32.720 31.838 0.882 RESID 17 (K): H 8.029 8.029 8.012 0.017 RESID 18 (A): N 121.422 121.422 120.627 0.795 RESID 18 (A): HA 4.021 4.021 4.049 -0.028 RESID 18 (A): C 180.627 180.627 179.750 0.877 RESID 18 (A): CA 54.752 54.752 54.876 -0.124 RESID 18 (A): CB 18.405 18.405 17.941 0.464 RESID 18 (A): H 8.174 8.174 7.983 0.191 RESID 19 (G): N 110.862 110.862 106.792 4.070 RESID 19 (G): C 174.803 174.803 176.246 -1.443 RESID 19 (G): CA 47.190 47.190 46.862 0.327 RESID 19 (G): H 8.503 8.503 7.426 1.077 RESID 20 (V): N 123.677 123.677 122.922 0.755 RESID 20 (V): HA 3.166 3.166 4.037 -0.871 RESID 20 (V): C 179.632 179.632 178.353 1.279 RESID 20 (V): CA 65.603 65.603 66.508 -0.905 RESID 20 (V): CB 30.946 30.946 31.779 -0.833 RESID 20 (V): H 8.106 8.106 7.704 0.402 RESID 21 (L): N 122.348 122.348 118.165 4.183 RESID 21 (L): HA 3.894 3.894 4.124 -0.230 RESID 21 (L): C 178.085 178.085 178.429 -0.344 RESID 21 (L): CA 58.028 58.028 56.991 1.037 RESID 21 (L): CB 41.401 41.401 42.175 -0.774 RESID 21 (L): H 7.817 7.817 7.684 0.133 RESID 22 (K): N 117.663 117.663 117.602 0.061 RESID 22 (K): HA 3.837 3.837 4.033 -0.196 RESID 22 (K): C 177.740 177.740 177.864 -0.124 RESID 22 (K): CA 59.206 59.206 58.785 0.421 RESID 22 (K): CB 35.176 35.176 32.448 2.728 RESID 22 (K): H 7.520 7.520 7.780 -0.260 RESID 23 (H): N 113.904 113.904 114.500 -0.596 RESID 23 (H): HA 4.625 4.625 4.683 -0.058 RESID 23 (H): C 176.122 176.122 175.219 0.903 RESID 23 (H): CA 57.211 57.211 56.031 1.180 RESID 23 (H): CB 33.414 33.414 33.674 -0.260 RESID 23 (H): H 8.311 8.311 7.684 0.627 RESID 24 (G): N 110.098 110.098 106.826 3.272 RESID 24 (G): C 173.041 173.041 172.622 0.419 RESID 24 (G): CA 43.563 43.563 45.265 -1.702 RESID 24 (G): H 8.158 8.158 7.694 0.464 RESID 25 (T): N 108.590 108.590 112.526 -3.936 RESID 25 (T): HA 3.123 3.123 4.401 -1.278 RESID 25 (T): C 174.866 174.866 173.898 0.968 RESID 25 (T): CA 61.992 61.992 61.539 0.453 RESID 25 (T): CB 69.110 69.110 68.303 0.807 RESID 25 (T): H 7.826 7.826 8.285 -0.459 RESID 26 (G): N 106.794 106.794 108.246 -1.452 RESID 26 (G): C 173.988 173.988 173.394 0.594 RESID 26 (G): CA 45.639 45.639 44.744 0.895 RESID 26 (G): H 5.553 5.553 7.161 -1.608 RESID 27 (K): N 122.617 122.617 121.964 0.653 RESID 27 (K): HA 4.499 4.499 4.415 0.084 RESID 27 (K): C 176.586 176.586 175.757 0.829 RESID 27 (K): CA 53.590 53.590 54.666 -1.076 RESID 27 (K): CB 30.298 30.298 30.848 -0.550 RESID 27 (K): H 7.025 7.025 7.326 -0.301 RESID 28 (W): N 119.816 119.816 122.552 -2.736 RESID 28 (W): HA 4.130 4.130 4.363 -0.233 RESID 28 (W): C 178.012 178.012 177.663 0.349 RESID 28 (W): CA 58.414 58.414 60.327 -1.913 RESID 28 (W): CB 30.008 30.008 28.967 1.041 RESID 28 (W): H 6.384 6.384 7.648 -1.264 RESID 29 (R): N 115.616 115.616 119.444 -3.828 RESID 29 (R): HA 3.963 3.963 4.169 -0.206 RESID 29 (R): C 178.821 178.821 177.955 0.866 RESID 29 (R): CA 59.381 59.381 59.344 0.037 RESID 29 (R): CB 29.366 29.366 29.132 0.234 RESID 29 (R): H 8.465 8.465 8.519 -0.054 RESID 30 (T): N 118.439 118.439 115.725 2.714 RESID 30 (T): HA 3.594 3.594 4.103 -0.509 RESID 30 (T): C 176.351 176.351 176.559 -0.208 RESID 30 (T): CA 66.347 66.347 67.069 -0.722 RESID 30 (T): CB 68.157 68.157 68.459 -0.302 RESID 30 (T): H 7.451 7.451 7.967 -0.516 RESID 31 (I): N 121.530 121.530 121.232 0.298 RESID 31 (I): HA 3.403 3.403 3.827 -0.424 RESID 31 (I): C 176.326 176.326 177.163 -0.837 RESID 31 (I): CA 66.885 66.885 65.313 1.572 RESID 31 (I): CB 38.320 38.320 37.967 0.353 RESID 31 (I): H 7.551 7.551 7.748 -0.197 RESID 32 (L): N 113.721 113.721 117.666 -3.945 RESID 32 (L): HA 3.871 3.871 4.225 -0.354 RESID 32 (L): C 177.633 177.633 177.803 -0.170 RESID 32 (L): CA 56.846 56.846 56.851 -0.005 RESID 32 (L): CB 42.246 42.246 42.550 -0.304 RESID 32 (L): H 7.317 7.317 7.872 -0.555 RESID 33 (S): N 110.515 110.515 112.324 -1.809 RESID 33 (S): HA 4.442 4.442 4.348 0.095 RESID 33 (S): C 173.479 173.479 174.416 -0.937 RESID 33 (S): CA 58.210 58.210 59.461 -1.251 RESID 33 (S): CB 64.194 64.194 63.967 0.227 RESID 33 (S): H 7.389 7.389 7.754 -0.365 RESID 34 (D): N 125.920 125.920 122.758 3.162 RESID 34 (D): HA 4.617 4.617 4.653 -0.036 RESID 34 (D): C 178.020 178.020 177.315 0.705 RESID 34 (D): CA 53.652 53.652 54.264 -0.612 RESID 34 (D): CB 42.056 42.056 41.001 1.055 RESID 34 (D): H 7.426 7.426 8.173 -0.747 RESID 35 (T): N 122.180 122.180 123.048 -0.868 RESID 35 (T): HA 4.223 4.223 3.948 0.275 RESID 35 (T): C 175.997 175.997 176.474 -0.477 RESID 35 (T): CA 64.686 64.686 66.258 -1.572 RESID 35 (T): CB 68.728 68.728 68.880 -0.152 RESID 35 (T): H 8.689 8.689 8.536 0.153 RESID 36 (E): N 122.403 122.403 122.063 0.340 RESID 36 (E): HA 3.698 3.698 3.898 -0.200 RESID 36 (E): C 177.497 177.497 176.625 0.872 RESID 36 (E): CA 59.317 59.317 58.766 0.551 RESID 36 (E): CB 29.107 29.107 29.436 -0.329 RESID 36 (E): H 8.818 8.818 8.004 0.814 RESID 37 (F): N 114.348 114.348 114.967 -0.619 RESID 37 (F): HA 4.857 4.857 4.814 0.043 RESID 37 (F): C 177.191 177.191 174.872 2.319 RESID 37 (F): CA 56.463 56.463 56.669 -0.206 RESID 37 (F): CB 41.086 41.086 39.696 1.390 RESID 37 (F): H 7.477 7.477 7.966 -0.489 RESID 38 (S): N 114.722 114.722 116.635 -1.913 RESID 38 (S): HA 3.822 3.822 4.641 -0.819 RESID 38 (S): C 176.516 176.516 175.505 1.011 RESID 38 (S): CA 61.996 61.996 59.887 2.109 RESID 38 (S): CB 62.761 62.761 64.056 -1.295 RESID 38 (S): H 8.546 8.546 7.817 0.729 RESID 39 (L): N 121.277 121.277 120.716 0.561 RESID 39 (L): HA 4.213 4.213 4.193 0.020 RESID 39 (L): C 179.777 179.777 179.000 0.777 RESID 39 (L): CA 57.171 57.171 57.510 -0.339 RESID 39 (L): CB 41.340 41.340 42.423 -1.083 RESID 39 (L): H 8.115 8.115 7.295 0.820 RESID 40 (I): N 120.137 120.137 117.415 2.722 RESID 40 (I): HA 3.701 3.701 4.036 -0.335 RESID 40 (I): C 178.413 178.413 176.706 1.707 RESID 40 (I): CA 63.624 63.624 63.758 -0.134 RESID 40 (I): CB 38.778 38.778 38.157 0.621 RESID 40 (I): H 7.525 7.525 7.951 -0.426 RESID 41 (L): N 117.023 117.023 115.687 1.336 RESID 41 (L): HA 4.406 4.406 4.779 -0.373 RESID 41 (L): C 176.196 176.196 177.050 -0.854 RESID 41 (L): CA 54.256 54.256 53.520 0.737 RESID 41 (L): CB 41.891 41.891 41.190 0.701 RESID 41 (L): H 7.608 7.608 7.886 -0.278 RESID 42 (K): N 116.369 116.369 119.502 -3.133 RESID 42 (K): HA 4.050 4.050 4.198 -0.148 RESID 42 (K): C 177.139 177.139 177.500 -0.361 RESID 42 (K): CA 59.111 59.111 58.349 0.762 RESID 42 (K): CB 32.553 32.553 31.942 0.611 RESID 42 (K): H 6.645 6.645 7.562 -0.917 RESID 43 (S): N 115.061 115.061 113.608 1.453 RESID 43 (S): HA 4.407 4.407 4.319 0.088 RESID 43 (S): C 173.754 173.754 174.559 -0.805 RESID 43 (S): CA 58.850 58.850 59.646 -0.796 RESID 43 (S): CB 63.117 63.117 63.539 -0.422 RESID 43 (S): H 8.443 8.443 8.510 -0.067 RESID 44 (R): N 119.658 119.658 119.571 0.087 RESID 44 (R): HA 4.674 4.674 4.617 0.057 RESID 44 (R): C 174.410 174.410 174.567 -0.157 RESID 44 (R): CA 52.244 52.244 53.849 -1.605 RESID 44 (R): CB 31.309 31.309 32.133 -0.824 RESID 44 (R): H 8.036 8.036 7.303 0.733 RESID 45 (S): N 116.676 116.676 113.814 2.862 RESID 45 (S): HA 4.764 4.764 4.693 0.071 RESID 45 (S): C 175.294 175.294 175.019 0.275 RESID 45 (S): CA 55.857 55.857 57.116 -1.259 RESID 45 (S): CB 66.828 66.828 65.501 1.327 RESID 45 (S): H 9.180 9.180 8.236 0.944 RESID 46 (N): N 118.004 118.004 120.601 -2.597 RESID 46 (N): HA 3.954 3.954 4.454 -0.500 RESID 46 (N): C 176.356 176.356 177.129 -0.773 RESID 46 (N): CA 57.734 57.734 56.143 1.591 RESID 46 (N): CB 36.901 36.901 37.931 -1.030 RESID 46 (N): H 9.005 9.005 8.855 0.150 RESID 47 (V): N 119.294 119.294 119.369 -0.075 RESID 47 (V): HA 3.422 3.422 3.645 -0.223 RESID 47 (V): C 176.899 176.899 177.259 -0.360 RESID 47 (V): CA 65.439 65.439 65.750 -0.311 RESID 47 (V): CB 31.863 31.863 31.874 -0.011 RESID 47 (V): H 7.329 7.329 7.908 -0.579 RESID 48 (D): N 120.297 120.297 120.090 0.207 RESID 48 (D): HA 4.358 4.358 4.458 -0.100 RESID 48 (D): C 179.879 179.879 178.430 1.449 RESID 48 (D): CA 57.162 57.162 57.301 -0.140 RESID 48 (D): CB 41.040 41.040 40.826 0.214 RESID 48 (D): H 7.597 7.597 7.739 -0.142 RESID 49 (L): N 119.624 119.624 119.878 -0.254 RESID 49 (L): HA 3.824 3.824 4.090 -0.266 RESID 49 (L): C 176.207 176.207 178.611 -2.404 RESID 49 (L): CA 59.202 59.202 57.906 1.296 RESID 49 (L): CB 41.113 41.113 41.484 -0.371 RESID 49 (L): H 7.835 7.835 7.498 0.337 RESID 50 (K): N 119.306 119.306 119.507 -0.201 RESID 50 (K): HA 2.427 2.427 2.244 0.183 RESID 50 (K): C 178.745 178.745 178.280 0.465 RESID 50 (K): CA 59.310 59.310 58.786 0.524 RESID 50 (K): CB 31.906 31.906 31.244 0.662 RESID 50 (K): H 6.788 6.788 7.472 -0.684 RESID 51 (D): N 118.721 118.721 120.086 -1.365 RESID 51 (D): HA 4.167 4.167 4.344 -0.177 RESID 51 (D): C 178.461 178.461 178.497 -0.036 RESID 51 (D): CA 56.852 56.852 57.136 -0.284 RESID 51 (D): CB 40.475 40.475 40.697 -0.222 RESID 51 (D): H 8.203 8.203 7.593 0.610 RESID 52 (K): N 121.009 121.009 119.204 1.805 RESID 52 (K): HA 3.776 3.776 3.949 -0.173 RESID 52 (K): C 178.328 178.328 179.003 -0.675 RESID 52 (K): CA 56.841 56.841 59.337 -2.496 RESID 52 (K): CB 31.473 31.473 32.181 -0.709 RESID 52 (K): H 7.842 7.842 8.188 -0.346 RESID 53 (W): N 119.577 119.577 120.039 -0.462 RESID 53 (W): HA 4.121 4.121 4.332 -0.211 RESID 53 (W): C 178.056 178.056 177.909 0.147 RESID 53 (W): CA 59.505 59.505 60.757 -1.252 RESID 53 (W): CB 30.004 30.004 29.741 0.263 RESID 53 (W): H 8.469 8.469 7.769 0.700 RESID 54 (R): N 117.607 117.607 119.442 -1.835 RESID 54 (R): HA 3.721 3.721 3.886 -0.165 RESID 54 (R): C 177.399 177.399 178.245 -0.846 RESID 54 (R): CA 59.030 59.030 59.720 -0.690 RESID 54 (R): CB 29.401 29.401 29.848 -0.447 RESID 54 (R): H 7.527 7.527 7.501 0.026 RESID 55 (N): N 115.552 115.552 118.213 -2.661 RESID 55 (N): HA 4.387 4.387 4.438 -0.051 RESID 55 (N): C 176.869 176.869 177.949 -1.080 RESID 55 (N): CA 55.320 55.320 56.037 -0.717 RESID 55 (N): CB 39.679 39.679 38.084 1.595 RESID 55 (N): H 7.242 7.242 8.049 -0.807 RESID 56 (I): N 117.285 117.285 119.063 -1.778 RESID 56 (I): HA 3.768 3.768 3.869 -0.101 RESID 56 (I): C 176.781 176.781 177.410 -0.629 RESID 56 (I): CA 62.932 62.932 64.024 -1.092 RESID 56 (I): CB 38.341 38.341 37.754 0.587 RESID 56 (I): H 7.760 7.760 7.649 0.111 RESID 57 (S): N 116.184 116.184 115.198 0.986 RESID 57 (S): HA 3.676 3.676 4.059 -0.383 RESID 57 (S): C 174.964 174.964 176.469 -1.505 RESID 57 (S): CA 59.435 59.435 60.987 -1.552 RESID 57 (S): CB 63.062 63.062 62.941 0.121 RESID 57 (S): H 7.635 7.635 7.083 0.552 RESID 58 (V): N 119.671 119.671 121.603 -1.932 RESID 58 (V): HA 3.959 3.959 3.788 0.171 RESID 58 (V): C 176.787 176.787 177.107 -0.320 RESID 58 (V): CA 63.249 63.249 65.781 -2.532 RESID 58 (V): CB 31.964 31.964 32.400 -0.436 RESID 58 (V): H 7.454 7.454 8.159 -0.705 RESID 59 (T): N 114.912 114.912 112.802 2.110 RESID 59 (T): HA 3.924 3.924 4.528 -0.604 RESID 59 (T): C 174.839 174.839 173.357 1.482 RESID 59 (T): CA 62.616 62.616 60.036 2.580 RESID 59 (T): CB 69.358 69.358 68.074 1.284 RESID 59 (T): H 7.681 7.681 7.538 0.143 RESID 60 (A): N 124.969 124.969 128.411 -3.442 RESID 60 (A): HA 4.094 4.094 4.593 -0.499 RESID 60 (A): C 177.636 177.636 177.361 0.275 RESID 60 (A): CA 52.909 52.909 53.445 -0.536 RESID 60 (A): CB 18.757 18.757 19.653 -0.896 RESID 60 (A): H 7.939 7.939 8.076 -0.137 RESID 61 (L): N 119.572 119.572 114.044 5.528 RESID 61 (L): HA 4.150 4.150 4.599 -0.449 RESID 61 (L): C 177.260 177.260 177.392 -0.132 RESID 61 (L): CA 55.183 55.183 54.930 0.253 RESID 61 (L): CB 41.901 41.901 42.316 -0.414 RESID 61 (L): H 7.812 7.812 7.674 0.138 RESID 62 (W): N 120.635 120.635 121.991 -1.356 RESID 62 (W): HA 4.617 4.617 4.530 0.087 RESID 62 (W): C 176.752 176.752 177.503 -0.751 RESID 62 (W): CA 57.262 57.262 58.971 -1.709 RESID 62 (W): CB 29.579 29.579 29.571 0.008 RESID 62 (W): H 7.851 7.851 8.038 -0.187 RESID 63 (G): N 110.695 110.695 112.473 -1.778 RESID 63 (G): C 173.238 173.238 174.538 -1.300 RESID 63 (G): CA 45.357 45.357 44.873 0.484 RESID 63 (G): H 8.132 8.132 8.644 -0.512 N HA C CA CB H RESID 3 (A): -0.136 -0.767 ----- -0.912 -2.535 -0.606 RESID 4 (P): ----- 0.020 0.345 -0.287 -0.068 ----- RESID 5 (K): 5.380 0.200 0.594 -0.938 3.376 -0.216 RESID 6 (Q): 3.453 -0.053 0.106 -1.365 -0.491 0.010 RESID 7 (K): 8.262 -0.038 1.105 0.424 -1.073 0.596 RESID 8 (W): 6.527 -0.283 3.593 1.247 -0.984 1.868 RESID 9 (T): 3.833 -0.208 ----- 0.642 -1.701 0.682 RESID 10 (P): ----- -0.030 1.507 0.330 -0.309 ----- RESID 11 (E): -0.383 -0.022 1.224 0.673 -0.565 -0.096 RESID 12 (E): 2.468 -0.164 0.179 0.572 2.850 0.183 RESID 13 (E): -1.288 -0.029 -0.428 1.710 0.116 0.840 RESID 14 (A): -0.679 0.017 1.153 0.186 -0.108 0.261 RESID 15 (A): 0.475 0.543 -0.777 0.115 0.518 0.112 RESID 16 (L): -1.514 0.021 -1.019 0.021 0.064 0.174 RESID 17 (K): -1.924 0.015 -0.044 0.867 0.882 0.017 RESID 18 (A): 0.795 -0.028 0.877 -0.124 0.464 0.191 RESID 19 (G): 4.070 ----- -1.443 0.327 ----- 1.077 RESID 20 (V): 0.755 -0.871 1.279 -0.905 -0.833 0.402 RESID 21 (L): 4.183 -0.230 -0.344 1.037 -0.774 0.133 RESID 22 (K): 0.061 -0.196 -0.124 0.421 2.728 -0.260 RESID 23 (H): -0.596 -0.058 0.903 1.180 -0.260 0.627 RESID 24 (G): 3.272 ----- 0.419 -1.702 ----- 0.464 RESID 25 (T): -3.936 -1.278 0.968 0.453 0.807 -0.459 RESID 26 (G): -1.452 ----- 0.594 0.895 ----- -1.608 RESID 27 (K): 0.653 0.084 0.829 -1.076 -0.550 -0.301 RESID 28 (W): -2.736 -0.233 0.349 -1.913 1.041 -1.264 RESID 29 (R): -3.828 -0.206 0.866 0.037 0.234 -0.054 RESID 30 (T): 2.714 -0.509 -0.208 -0.722 -0.302 -0.516 RESID 31 (I): 0.298 -0.424 -0.837 1.572 0.353 -0.197 RESID 32 (L): -3.945 -0.354 -0.170 -0.005 -0.304 -0.555 RESID 33 (S): -1.809 0.095 -0.937 -1.251 0.227 -0.365 RESID 34 (D): 3.162 -0.036 0.705 -0.612 1.055 -0.747 RESID 35 (T): -0.868 0.275 -0.477 -1.572 -0.152 0.153 RESID 36 (E): 0.340 -0.200 0.872 0.551 -0.329 0.814 RESID 37 (F): -0.619 0.043 2.319 -0.206 1.390 -0.489 RESID 38 (S): -1.913 -0.819 1.011 2.109 -1.295 0.729 RESID 39 (L): 0.561 0.020 0.777 -0.339 -1.083 0.820 RESID 40 (I): 2.722 -0.335 1.707 -0.134 0.621 -0.426 RESID 41 (L): 1.336 -0.373 -0.854 0.737 0.701 -0.278 RESID 42 (K): -3.133 -0.148 -0.361 0.762 0.611 -0.917 RESID 43 (S): 1.453 0.088 -0.805 -0.796 -0.422 -0.067 RESID 44 (R): 0.087 0.057 -0.157 -1.605 -0.824 0.733 RESID 45 (S): 2.862 0.071 0.275 -1.259 1.327 0.944 RESID 46 (N): -2.597 -0.500 -0.773 1.591 -1.030 0.150 RESID 47 (V): -0.075 -0.223 -0.360 -0.311 -0.011 -0.579 RESID 48 (D): 0.207 -0.100 1.449 -0.140 0.214 -0.142 RESID 49 (L): -0.254 -0.266 -2.404 1.296 -0.371 0.337 RESID 50 (K): -0.201 0.183 0.465 0.524 0.662 -0.684 RESID 51 (D): -1.365 -0.177 -0.036 -0.284 -0.222 0.610 RESID 52 (K): 1.805 -0.173 -0.675 -2.496 -0.709 -0.346 RESID 53 (W): -0.462 -0.211 0.147 -1.252 0.263 0.700 RESID 54 (R): -1.835 -0.165 -0.846 -0.690 -0.447 0.026 RESID 55 (N): -2.661 -0.051 -1.080 -0.717 1.595 -0.807 RESID 56 (I): -1.778 -0.101 -0.629 -1.092 0.587 0.111 RESID 57 (S): 0.986 -0.383 -1.505 -1.552 0.121 0.552 RESID 58 (V): -1.932 0.171 -0.320 -2.532 -0.436 -0.705 RESID 59 (T): 2.110 -0.604 1.482 2.580 1.284 0.143 RESID 60 (A): -3.442 -0.499 0.275 -0.536 -0.896 -0.137 RESID 61 (L): 5.528 -0.449 -0.132 0.253 -0.414 0.138 RESID 62 (W): -1.356 0.087 -0.751 -1.709 0.008 -0.187 RESID 63 (G): -1.778 ----- -1.300 0.484 ----- -0.512 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 60 Average Difference: -0.348 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 67 Average Difference: 0.182 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 60 Average Difference: -0.158 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 62 Average Difference: 0.124 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 57 Average Difference: -0.081 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 60 Average Difference: -0.011 +/- 0.611 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.081 0.461 RESID 2 (G): C 173.237 173.237 172.177 1.060 RESID 2 (G): CA 44.918 44.918 45.018 -0.100 RESID 2 (G): H 8.335 8.335 9.392 -1.057 RESID 3 (A): N 124.917 124.917 122.059 2.858 RESID 3 (A): HA 4.513 4.513 5.236 -0.723 RESID 3 (A): CA 50.370 50.370 51.953 -1.583 RESID 3 (A): CB 18.052 18.052 20.434 -2.382 RESID 3 (A): H 8.069 8.069 8.786 -0.717 RESID 4 (P): HA 4.341 4.341 4.379 -0.038 RESID 4 (P): C 177.068 177.068 176.815 0.253 RESID 4 (P): CA 63.007 63.007 63.493 -0.486 RESID 4 (P): CB 32.015 32.015 31.890 0.125 RESID 5 (K): N 121.494 121.494 115.974 5.520 RESID 5 (K): HA 4.180 4.180 4.014 0.166 RESID 5 (K): C 176.697 176.697 176.378 0.319 RESID 5 (K): CA 56.140 56.140 57.099 -0.959 RESID 5 (K): CB 32.871 32.871 29.962 2.909 RESID 5 (K): H 8.376 8.376 8.505 -0.129 RESID 6 (Q): N 121.572 121.572 116.025 5.547 RESID 6 (Q): HA 4.230 4.230 4.013 0.216 RESID 6 (Q): C 176.847 176.847 176.233 0.614 RESID 6 (Q): CA 55.634 55.634 57.134 -1.500 RESID 6 (Q): CB 29.290 29.290 28.770 0.520 RESID 6 (Q): H 8.438 8.438 8.160 0.278 RESID 7 (K): N 125.757 125.757 121.532 4.225 RESID 7 (K): HA 4.259 4.259 3.942 0.317 RESID 7 (K): C 176.770 176.770 176.493 0.277 RESID 7 (K): CA 56.899 56.899 55.819 1.080 RESID 7 (K): CB 32.782 32.782 32.571 0.211 RESID 7 (K): H 8.500 8.500 7.634 0.866 RESID 8 (W): N 125.581 125.581 118.146 7.435 RESID 8 (W): HA 4.504 4.504 4.638 -0.134 RESID 8 (W): C 177.459 177.459 176.567 0.892 RESID 8 (W): CA 57.777 57.777 57.252 0.525 RESID 8 (W): CB 28.836 28.836 29.883 -1.047 RESID 8 (W): H 8.959 8.959 7.871 1.088 RESID 9 (T): N 115.986 115.986 108.763 7.223 RESID 9 (T): HA 4.759 4.759 4.927 -0.168 RESID 9 (T): CA 59.565 59.565 59.070 0.495 RESID 9 (T): CB 68.786 68.786 70.904 -2.118 RESID 9 (T): H 9.105 9.105 8.232 0.873 RESID 10 (P): HA 4.369 4.369 4.535 -0.166 RESID 10 (P): C 180.115 180.115 178.729 1.386 RESID 10 (P): CA 65.387 65.387 64.754 0.632 RESID 10 (P): CB 31.739 31.739 32.179 -0.440 RESID 11 (E): N 118.329 118.329 118.856 -0.527 RESID 11 (E): HA 4.065 4.065 4.074 -0.009 RESID 11 (E): C 180.122 180.122 178.970 1.152 RESID 11 (E): CA 60.640 60.640 60.407 0.233 RESID 11 (E): CB 28.680 28.680 29.357 -0.677 RESID 11 (E): H 9.009 9.009 9.075 -0.066 RESID 12 (E): N 121.178 121.178 118.322 2.856 RESID 12 (E): HA 3.857 3.857 4.050 -0.193 RESID 12 (E): C 179.021 179.021 178.999 0.022 RESID 12 (E): CA 59.900 59.900 59.278 0.622 RESID 12 (E): CB 32.276 32.276 29.442 2.834 RESID 12 (E): H 7.952 7.952 7.879 0.073 RESID 13 (E): N 118.771 118.771 120.206 -1.435 RESID 13 (E): HA 3.928 3.928 4.003 -0.075 RESID 13 (E): C 178.499 178.499 178.939 -0.440 RESID 13 (E): CA 61.052 61.052 59.291 1.761 RESID 13 (E): CB 29.552 29.552 29.520 0.031 RESID 13 (E): H 8.446 8.446 7.527 0.919 RESID 14 (A): N 120.274 120.274 121.026 -0.752 RESID 14 (A): HA 4.095 4.095 4.074 0.021 RESID 14 (A): C 180.719 180.719 179.490 1.229 RESID 14 (A): CA 55.053 55.053 54.882 0.171 RESID 14 (A): CB 18.019 18.019 18.128 -0.109 RESID 14 (A): H 8.434 8.434 8.528 -0.094 RESID 15 (A): N 122.356 122.356 121.764 0.592 RESID 15 (A): HA 4.381 4.381 3.490 0.891 RESID 15 (A): C 178.553 178.553 178.934 -0.381 RESID 15 (A): CA 54.786 54.786 54.577 0.209 RESID 15 (A): CB 18.779 18.779 18.337 0.442 RESID 15 (A): H 7.900 7.900 7.641 0.259 RESID 16 (L): N 118.626 118.626 120.099 -1.473 RESID 16 (L): HA 3.921 3.921 3.865 0.056 RESID 16 (L): C 177.536 177.536 178.380 -0.844 RESID 16 (L): CA 58.384 58.384 58.304 0.080 RESID 16 (L): CB 42.189 42.189 42.111 0.078 RESID 16 (L): H 8.182 8.182 7.575 0.607 RESID 17 (K): N 117.009 117.009 119.067 -2.058 RESID 17 (K): HA 3.906 3.906 3.901 0.005 RESID 17 (K): C 178.796 178.796 178.861 -0.065 RESID 17 (K): CA 60.496 60.496 59.711 0.785 RESID 17 (K): CB 32.720 32.720 31.850 0.870 RESID 17 (K): H 8.029 8.029 7.929 0.100 RESID 18 (A): N 121.422 121.422 120.573 0.849 RESID 18 (A): HA 4.021 4.021 4.101 -0.080 RESID 18 (A): C 180.627 180.627 179.848 0.779 RESID 18 (A): CA 54.752 54.752 54.947 -0.195 RESID 18 (A): CB 18.405 18.405 18.086 0.319 RESID 18 (A): H 8.174 8.174 7.966 0.208 RESID 19 (G): N 110.862 110.862 106.991 3.871 RESID 19 (G): C 174.803 174.803 176.179 -1.376 RESID 19 (G): CA 47.190 47.190 46.939 0.251 RESID 19 (G): H 8.503 8.503 7.370 1.133 RESID 20 (V): N 123.677 123.677 122.725 0.952 RESID 20 (V): HA 3.166 3.166 3.972 -0.806 RESID 20 (V): C 179.632 179.632 177.543 2.089 RESID 20 (V): CA 65.603 65.603 66.540 -0.937 RESID 20 (V): CB 30.946 30.946 31.818 -0.872 RESID 20 (V): H 8.106 8.106 7.808 0.298 RESID 21 (L): N 122.348 122.348 117.881 4.467 RESID 21 (L): HA 3.894 3.894 4.121 -0.227 RESID 21 (L): C 178.085 178.085 178.712 -0.627 RESID 21 (L): CA 58.028 58.028 57.271 0.757 RESID 21 (L): CB 41.401 41.401 42.129 -0.728 RESID 21 (L): H 7.817 7.817 7.615 0.202 RESID 22 (K): N 117.663 117.663 117.920 -0.257 RESID 22 (K): HA 3.837 3.837 4.047 -0.210 RESID 22 (K): C 177.740 177.740 178.197 -0.457 RESID 22 (K): CA 59.206 59.206 58.800 0.406 RESID 22 (K): CB 35.176 35.176 32.423 2.753 RESID 22 (K): H 7.520 7.520 7.765 -0.245 RESID 23 (H): N 113.904 113.904 114.847 -0.943 RESID 23 (H): HA 4.625 4.625 4.690 -0.065 RESID 23 (H): C 176.122 176.122 175.244 0.878 RESID 23 (H): CA 57.211 57.211 55.710 1.501 RESID 23 (H): CB 33.414 33.414 33.204 0.210 RESID 23 (H): H 8.311 8.311 7.784 0.527 RESID 24 (G): N 110.098 110.098 106.450 3.648 RESID 24 (G): C 173.041 173.041 172.113 0.928 RESID 24 (G): CA 43.563 43.563 45.193 -1.630 RESID 24 (G): H 8.158 8.158 7.601 0.557 RESID 25 (T): N 108.590 108.590 111.116 -2.526 RESID 25 (T): HA 3.123 3.123 4.425 -1.302 RESID 25 (T): C 174.866 174.866 175.565 -0.699 RESID 25 (T): CA 61.992 61.992 61.747 0.245 RESID 25 (T): CB 69.110 69.110 69.741 -0.631 RESID 25 (T): H 7.826 7.826 8.119 -0.293 RESID 26 (G): N 106.794 106.794 110.203 -3.409 RESID 26 (G): C 173.988 173.988 173.902 0.086 RESID 26 (G): CA 45.639 45.639 44.314 1.325 RESID 26 (G): H 5.553 5.553 7.875 -2.322 RESID 27 (K): N 122.617 122.617 121.801 0.816 RESID 27 (K): HA 4.499 4.499 3.985 0.514 RESID 27 (K): C 176.586 176.586 176.444 0.142 RESID 27 (K): CA 53.590 53.590 55.254 -1.664 RESID 27 (K): CB 30.298 30.298 29.643 0.655 RESID 27 (K): H 7.025 7.025 7.232 -0.207 RESID 28 (W): N 119.816 119.816 122.362 -2.546 RESID 28 (W): HA 4.130 4.130 4.337 -0.207 RESID 28 (W): C 178.012 178.012 177.922 0.090 RESID 28 (W): CA 58.414 58.414 59.964 -1.550 RESID 28 (W): CB 30.008 30.008 28.518 1.490 RESID 28 (W): H 6.384 6.384 7.935 -1.551 RESID 29 (R): N 115.616 115.616 118.243 -2.627 RESID 29 (R): HA 3.963 3.963 4.097 -0.134 RESID 29 (R): C 178.821 178.821 178.298 0.523 RESID 29 (R): CA 59.381 59.381 59.883 -0.502 RESID 29 (R): CB 29.366 29.366 29.797 -0.431 RESID 29 (R): H 8.465 8.465 8.537 -0.072 RESID 30 (T): N 118.439 118.439 116.832 1.607 RESID 30 (T): HA 3.594 3.594 4.067 -0.473 RESID 30 (T): C 176.351 176.351 176.865 -0.514 RESID 30 (T): CA 66.347 66.347 66.151 0.196 RESID 30 (T): CB 68.157 68.157 68.617 -0.460 RESID 30 (T): H 7.451 7.451 7.753 -0.302 RESID 31 (I): N 121.530 121.530 121.203 0.327 RESID 31 (I): HA 3.403 3.403 3.909 -0.506 RESID 31 (I): C 176.326 176.326 177.334 -1.008 RESID 31 (I): CA 66.885 66.885 65.221 1.664 RESID 31 (I): CB 38.320 38.320 37.873 0.447 RESID 31 (I): H 7.551 7.551 8.103 -0.552 RESID 32 (L): N 113.721 113.721 118.276 -4.555 RESID 32 (L): HA 3.871 3.871 4.274 -0.403 RESID 32 (L): C 177.633 177.633 178.157 -0.524 RESID 32 (L): CA 56.846 56.846 56.504 0.342 RESID 32 (L): CB 42.246 42.246 42.471 -0.225 RESID 32 (L): H 7.317 7.317 7.940 -0.623 RESID 33 (S): N 110.515 110.515 112.755 -2.240 RESID 33 (S): HA 4.442 4.442 4.341 0.101 RESID 33 (S): C 173.479 173.479 174.785 -1.306 RESID 33 (S): CA 58.210 58.210 59.428 -1.218 RESID 33 (S): CB 64.194 64.194 63.460 0.734 RESID 33 (S): H 7.389 7.389 7.677 -0.288 RESID 34 (D): N 125.920 125.920 122.380 3.540 RESID 34 (D): HA 4.617 4.617 4.620 -0.003 RESID 34 (D): C 178.020 178.020 177.443 0.577 RESID 34 (D): CA 53.652 53.652 55.086 -1.434 RESID 34 (D): CB 42.056 42.056 42.095 -0.039 RESID 34 (D): H 7.426 7.426 8.019 -0.593 RESID 35 (T): N 122.180 122.180 122.370 -0.190 RESID 35 (T): HA 4.223 4.223 4.055 0.168 RESID 35 (T): C 175.997 175.997 175.704 0.293 RESID 35 (T): CA 64.686 64.686 65.576 -0.890 RESID 35 (T): CB 68.728 68.728 68.961 -0.233 RESID 35 (T): H 8.689 8.689 8.486 0.203 RESID 36 (E): N 122.403 122.403 120.582 1.821 RESID 36 (E): HA 3.698 3.698 3.961 -0.263 RESID 36 (E): C 177.497 177.497 176.313 1.184 RESID 36 (E): CA 59.317 59.317 57.893 1.424 RESID 36 (E): CB 29.107 29.107 29.329 -0.222 RESID 36 (E): H 8.818 8.818 7.783 1.035 RESID 37 (F): N 114.348 114.348 115.792 -1.444 RESID 37 (F): HA 4.857 4.857 4.902 -0.045 RESID 37 (F): C 177.191 177.191 175.398 1.793 RESID 37 (F): CA 56.463 56.463 56.315 0.148 RESID 37 (F): CB 41.086 41.086 39.519 1.567 RESID 37 (F): H 7.477 7.477 7.433 0.044 RESID 38 (S): N 114.722 114.722 116.796 -2.074 RESID 38 (S): HA 3.822 3.822 4.547 -0.725 RESID 38 (S): C 176.516 176.516 175.601 0.915 RESID 38 (S): CA 61.996 61.996 60.178 1.818 RESID 38 (S): CB 62.761 62.761 64.051 -1.290 RESID 38 (S): H 8.546 8.546 7.548 0.998 RESID 39 (L): N 121.277 121.277 120.078 1.199 RESID 39 (L): HA 4.213 4.213 4.201 0.012 RESID 39 (L): C 179.777 179.777 179.329 0.448 RESID 39 (L): CA 57.171 57.171 57.616 -0.445 RESID 39 (L): CB 41.340 41.340 42.325 -0.985 RESID 39 (L): H 8.115 8.115 7.609 0.506 RESID 40 (I): N 120.137 120.137 118.056 2.081 RESID 40 (I): HA 3.701 3.701 3.983 -0.282 RESID 40 (I): C 178.413 178.413 176.681 1.732 RESID 40 (I): CA 63.624 63.624 63.822 -0.198 RESID 40 (I): CB 38.778 38.778 38.027 0.751 RESID 40 (I): H 7.525 7.525 8.019 -0.494 RESID 41 (L): N 117.023 117.023 115.535 1.488 RESID 41 (L): HA 4.406 4.406 4.748 -0.342 RESID 41 (L): C 176.196 176.196 175.983 0.213 RESID 41 (L): CA 54.256 54.256 53.219 1.037 RESID 41 (L): CB 41.891 41.891 41.456 0.435 RESID 41 (L): H 7.608 7.608 7.311 0.297 RESID 42 (K): N 116.369 116.369 118.256 -1.887 RESID 42 (K): HA 4.050 4.050 4.171 -0.121 RESID 42 (K): C 177.139 177.139 177.670 -0.531 RESID 42 (K): CA 59.111 59.111 58.183 0.928 RESID 42 (K): CB 32.553 32.553 32.367 0.186 RESID 42 (K): H 6.645 6.645 7.257 -0.612 RESID 43 (S): N 115.061 115.061 113.580 1.481 RESID 43 (S): HA 4.407 4.407 4.292 0.115 RESID 43 (S): C 173.754 173.754 174.592 -0.838 RESID 43 (S): CA 58.850 58.850 59.468 -0.618 RESID 43 (S): CB 63.117 63.117 63.385 -0.268 RESID 43 (S): H 8.443 8.443 8.498 -0.055 RESID 44 (R): N 119.658 119.658 118.080 1.578 RESID 44 (R): HA 4.674 4.674 4.626 0.048 RESID 44 (R): C 174.410 174.410 174.561 -0.151 RESID 44 (R): CA 52.244 52.244 54.395 -2.151 RESID 44 (R): CB 31.309 31.309 32.053 -0.744 RESID 44 (R): H 8.036 8.036 7.366 0.670 RESID 45 (S): N 116.676 116.676 112.730 3.946 RESID 45 (S): HA 4.764 4.764 4.744 0.020 RESID 45 (S): C 175.294 175.294 175.437 -0.143 RESID 45 (S): CA 55.857 55.857 56.260 -0.403 RESID 45 (S): CB 66.828 66.828 65.535 1.293 RESID 45 (S): H 9.180 9.180 8.407 0.773 RESID 46 (N): N 118.004 118.004 119.829 -1.825 RESID 46 (N): HA 3.954 3.954 4.405 -0.451 RESID 46 (N): C 176.356 176.356 177.072 -0.716 RESID 46 (N): CA 57.734 57.734 56.054 1.680 RESID 46 (N): CB 36.901 36.901 37.816 -0.915 RESID 46 (N): H 9.005 9.005 8.719 0.286 RESID 47 (V): N 119.294 119.294 118.829 0.465 RESID 47 (V): HA 3.422 3.422 3.456 -0.034 RESID 47 (V): C 176.899 176.899 177.934 -1.035 RESID 47 (V): CA 65.439 65.439 66.560 -1.121 RESID 47 (V): CB 31.863 31.863 31.381 0.482 RESID 47 (V): H 7.329 7.329 7.972 -0.643 RESID 48 (D): N 120.297 120.297 119.533 0.764 RESID 48 (D): HA 4.358 4.358 4.385 -0.027 RESID 48 (D): C 179.879 179.879 178.694 1.185 RESID 48 (D): CA 57.162 57.162 57.716 -0.554 RESID 48 (D): CB 41.040 41.040 40.591 0.449 RESID 48 (D): H 7.597 7.597 7.761 -0.164 RESID 49 (L): N 119.624 119.624 119.490 0.134 RESID 49 (L): HA 3.824 3.824 4.138 -0.314 RESID 49 (L): C 176.207 176.207 178.487 -2.280 RESID 49 (L): CA 59.202 59.202 57.586 1.616 RESID 49 (L): CB 41.113 41.113 41.466 -0.353 RESID 49 (L): H 7.835 7.835 7.171 0.664 RESID 50 (K): N 119.306 119.306 119.816 -0.510 RESID 50 (K): HA 2.427 2.427 2.573 -0.146 RESID 50 (K): C 178.745 178.745 178.242 0.503 RESID 50 (K): CA 59.310 59.310 58.820 0.490 RESID 50 (K): CB 31.906 31.906 31.363 0.543 RESID 50 (K): H 6.788 6.788 7.679 -0.891 RESID 51 (D): N 118.721 118.721 119.795 -1.074 RESID 51 (D): HA 4.167 4.167 4.272 -0.105 RESID 51 (D): C 178.461 178.461 178.387 0.074 RESID 51 (D): CA 56.852 56.852 57.178 -0.326 RESID 51 (D): CB 40.475 40.475 40.602 -0.127 RESID 51 (D): H 8.203 8.203 8.176 0.027 RESID 52 (K): N 121.009 121.009 118.928 2.081 RESID 52 (K): HA 3.776 3.776 3.982 -0.206 RESID 52 (K): C 178.328 178.328 178.884 -0.556 RESID 52 (K): CA 56.841 56.841 59.084 -2.243 RESID 52 (K): CB 31.473 31.473 32.212 -0.739 RESID 52 (K): H 7.842 7.842 7.767 0.075 RESID 53 (W): N 119.577 119.577 120.942 -1.365 RESID 53 (W): HA 4.121 4.121 4.299 -0.178 RESID 53 (W): C 178.056 178.056 178.311 -0.255 RESID 53 (W): CA 59.505 59.505 60.752 -1.247 RESID 53 (W): CB 30.004 30.004 29.777 0.227 RESID 53 (W): H 8.469 8.469 7.730 0.739 RESID 54 (R): N 117.607 117.607 119.285 -1.678 RESID 54 (R): HA 3.721 3.721 3.941 -0.220 RESID 54 (R): C 177.399 177.399 178.443 -1.044 RESID 54 (R): CA 59.030 59.030 59.429 -0.399 RESID 54 (R): CB 29.401 29.401 29.939 -0.538 RESID 54 (R): H 7.527 7.527 8.273 -0.746 RESID 55 (N): N 115.552 115.552 117.407 -1.855 RESID 55 (N): HA 4.387 4.387 4.533 -0.146 RESID 55 (N): C 176.869 176.869 177.426 -0.557 RESID 55 (N): CA 55.320 55.320 55.741 -0.421 RESID 55 (N): CB 39.679 39.679 38.422 1.257 RESID 55 (N): H 7.242 7.242 7.833 -0.591 RESID 56 (I): N 117.285 117.285 116.729 0.556 RESID 56 (I): HA 3.768 3.768 3.875 -0.107 RESID 56 (I): C 176.781 176.781 176.012 0.769 RESID 56 (I): CA 62.932 62.932 63.165 -0.233 RESID 56 (I): CB 38.341 38.341 38.273 0.068 RESID 56 (I): H 7.760 7.760 7.411 0.349 RESID 57 (S): N 116.184 116.184 113.196 2.988 RESID 57 (S): HA 3.676 3.676 4.131 -0.455 RESID 57 (S): C 174.964 174.964 176.442 -1.478 RESID 57 (S): CA 59.435 59.435 60.209 -0.774 RESID 57 (S): CB 63.062 63.062 63.370 -0.308 RESID 57 (S): H 7.635 7.635 7.289 0.346 RESID 58 (V): N 119.671 119.671 120.725 -1.054 RESID 58 (V): HA 3.959 3.959 3.909 0.050 RESID 58 (V): C 176.787 176.787 176.055 0.732 RESID 58 (V): CA 63.249 63.249 64.748 -1.499 RESID 58 (V): CB 31.964 31.964 31.890 0.074 RESID 58 (V): H 7.454 7.454 7.748 -0.294 RESID 59 (T): N 114.912 114.912 113.933 0.979 RESID 59 (T): HA 3.924 3.924 4.524 -0.600 RESID 59 (T): C 174.839 174.839 173.240 1.599 RESID 59 (T): CA 62.616 62.616 61.443 1.173 RESID 59 (T): CB 69.358 69.358 67.834 1.524 RESID 59 (T): H 7.681 7.681 7.757 -0.076 RESID 60 (A): N 124.969 124.969 127.640 -2.671 RESID 60 (A): HA 4.094 4.094 4.503 -0.409 RESID 60 (A): C 177.636 177.636 177.208 0.428 RESID 60 (A): CA 52.909 52.909 53.090 -0.181 RESID 60 (A): CB 18.757 18.757 20.038 -1.281 RESID 60 (A): H 7.939 7.939 8.051 -0.112 RESID 61 (L): N 119.572 119.572 114.854 4.718 RESID 61 (L): HA 4.150 4.150 4.503 -0.353 RESID 61 (L): C 177.260 177.260 176.912 0.348 RESID 61 (L): CA 55.183 55.183 54.929 0.254 RESID 61 (L): CB 41.901 41.901 42.186 -0.285 RESID 61 (L): H 7.812 7.812 7.849 -0.037 RESID 62 (W): N 120.635 120.635 121.670 -1.035 RESID 62 (W): HA 4.617 4.617 4.518 0.099 RESID 62 (W): C 176.752 176.752 177.390 -0.638 RESID 62 (W): CA 57.262 57.262 58.242 -0.980 RESID 62 (W): CB 29.579 29.579 29.497 0.083 RESID 62 (W): H 7.851 7.851 7.579 0.272 RESID 63 (G): N 110.695 110.695 112.772 -2.077 RESID 63 (G): C 173.238 173.238 174.263 -1.025 RESID 63 (G): CA 45.357 45.357 44.910 0.447 RESID 63 (G): H 8.132 8.132 8.698 -0.566 N HA C CA CB H RESID 3 (A): 2.858 -0.723 ----- -1.583 -2.382 -0.717 RESID 4 (P): ----- -0.038 0.253 -0.486 0.125 ----- RESID 5 (K): 5.520 0.166 0.319 -0.959 2.909 -0.129 RESID 6 (Q): 5.547 0.216 0.614 -1.500 0.520 0.278 RESID 7 (K): 4.225 0.317 0.277 1.080 0.211 0.866 RESID 8 (W): 7.435 -0.134 0.892 0.525 -1.047 1.088 RESID 9 (T): 7.223 -0.168 ----- 0.495 -2.118 0.873 RESID 10 (P): ----- -0.166 1.386 0.632 -0.440 ----- RESID 11 (E): -0.527 -0.009 1.152 0.233 -0.677 -0.066 RESID 12 (E): 2.856 -0.193 0.022 0.622 2.834 0.073 RESID 13 (E): -1.435 -0.075 -0.440 1.761 0.031 0.919 RESID 14 (A): -0.752 0.021 1.229 0.171 -0.109 -0.094 RESID 15 (A): 0.592 0.891 -0.381 0.209 0.442 0.259 RESID 16 (L): -1.473 0.056 -0.844 0.080 0.078 0.607 RESID 17 (K): -2.058 0.005 -0.065 0.785 0.870 0.100 RESID 18 (A): 0.849 -0.080 0.779 -0.195 0.319 0.208 RESID 19 (G): 3.871 ----- -1.376 0.251 ----- 1.133 RESID 20 (V): 0.952 -0.806 2.089 -0.937 -0.872 0.298 RESID 21 (L): 4.467 -0.227 -0.627 0.757 -0.728 0.202 RESID 22 (K): -0.257 -0.210 -0.457 0.406 2.753 -0.245 RESID 23 (H): -0.943 -0.065 0.878 1.501 0.210 0.527 RESID 24 (G): 3.648 ----- 0.928 -1.630 ----- 0.557 RESID 25 (T): -2.526 -1.302 -0.699 0.245 -0.631 -0.293 RESID 26 (G): -3.409 ----- 0.086 1.325 ----- -2.322 RESID 27 (K): 0.816 0.514 0.142 -1.664 0.655 -0.207 RESID 28 (W): -2.546 -0.207 0.090 -1.550 1.490 -1.551 RESID 29 (R): -2.627 -0.134 0.523 -0.502 -0.431 -0.072 RESID 30 (T): 1.607 -0.473 -0.514 0.196 -0.460 -0.302 RESID 31 (I): 0.327 -0.506 -1.008 1.664 0.447 -0.552 RESID 32 (L): -4.555 -0.403 -0.524 0.342 -0.225 -0.623 RESID 33 (S): -2.240 0.101 -1.306 -1.218 0.734 -0.288 RESID 34 (D): 3.540 -0.003 0.577 -1.434 -0.039 -0.593 RESID 35 (T): -0.190 0.168 0.293 -0.890 -0.233 0.203 RESID 36 (E): 1.821 -0.263 1.184 1.424 -0.222 1.035 RESID 37 (F): -1.444 -0.045 1.793 0.148 1.567 0.044 RESID 38 (S): -2.074 -0.725 0.915 1.818 -1.290 0.998 RESID 39 (L): 1.199 0.012 0.448 -0.445 -0.985 0.506 RESID 40 (I): 2.081 -0.282 1.732 -0.198 0.751 -0.494 RESID 41 (L): 1.488 -0.342 0.213 1.037 0.435 0.297 RESID 42 (K): -1.887 -0.121 -0.531 0.928 0.186 -0.612 RESID 43 (S): 1.481 0.115 -0.838 -0.618 -0.268 -0.055 RESID 44 (R): 1.578 0.048 -0.151 -2.151 -0.744 0.670 RESID 45 (S): 3.946 0.020 -0.143 -0.403 1.293 0.773 RESID 46 (N): -1.825 -0.451 -0.716 1.680 -0.915 0.286 RESID 47 (V): 0.465 -0.034 -1.035 -1.121 0.482 -0.643 RESID 48 (D): 0.764 -0.027 1.185 -0.554 0.449 -0.164 RESID 49 (L): 0.134 -0.314 -2.280 1.616 -0.353 0.664 RESID 50 (K): -0.510 -0.146 0.503 0.490 0.543 -0.891 RESID 51 (D): -1.074 -0.105 0.074 -0.326 -0.127 0.027 RESID 52 (K): 2.081 -0.206 -0.556 -2.243 -0.739 0.075 RESID 53 (W): -1.365 -0.178 -0.255 -1.247 0.227 0.739 RESID 54 (R): -1.678 -0.220 -1.044 -0.399 -0.538 -0.746 RESID 55 (N): -1.855 -0.146 -0.557 -0.421 1.257 -0.591 RESID 56 (I): 0.556 -0.107 0.769 -0.233 0.068 0.349 RESID 57 (S): 2.988 -0.455 -1.478 -0.774 -0.308 0.346 RESID 58 (V): -1.054 0.050 0.732 -1.499 0.074 -0.294 RESID 59 (T): 0.979 -0.600 1.599 1.173 1.524 -0.076 RESID 60 (A): -2.671 -0.409 0.428 -0.181 -1.281 -0.112 RESID 61 (L): 4.718 -0.353 0.348 0.254 -0.285 -0.037 RESID 62 (W): -1.035 0.099 -0.638 -0.980 0.083 0.272 RESID 63 (G): -2.077 ----- -1.025 0.447 ----- -0.566 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 60 Average Difference: -0.616 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 67 Average Difference: 0.137 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 60 Average Difference: -0.100 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 62 Average Difference: 0.067 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.022 ppm Count: 57 Average Difference: -0.090 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 60 Average Difference: -0.015 +/- 0.652 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 111.128 -0.586 RESID 2 (G): C 173.237 173.237 173.643 -0.406 RESID 2 (G): CA 44.918 44.918 45.800 -0.882 RESID 2 (G): H 8.335 8.335 9.003 -0.668 RESID 3 (A): N 124.917 124.917 125.206 -0.289 RESID 3 (A): HA 4.513 4.513 4.727 -0.214 RESID 3 (A): CA 50.370 50.370 50.541 -0.171 RESID 3 (A): CB 18.052 18.052 19.355 -1.303 RESID 3 (A): H 8.069 8.069 8.143 -0.074 RESID 4 (P): HA 4.341 4.341 4.418 -0.077 RESID 4 (P): C 177.068 177.068 175.563 1.505 RESID 4 (P): CA 63.007 63.007 63.063 -0.056 RESID 4 (P): CB 32.015 32.015 30.152 1.863 RESID 5 (K): N 121.494 121.494 122.145 -0.651 RESID 5 (K): HA 4.180 4.180 4.625 -0.445 RESID 5 (K): C 176.697 176.697 175.642 1.055 RESID 5 (K): CA 56.140 56.140 56.144 -0.004 RESID 5 (K): CB 32.871 32.871 33.185 -0.314 RESID 5 (K): H 8.376 8.376 7.823 0.553 RESID 6 (Q): N 121.572 121.572 118.323 3.249 RESID 6 (Q): HA 4.230 4.230 4.421 -0.191 RESID 6 (Q): C 176.847 176.847 176.040 0.807 RESID 6 (Q): CA 55.634 55.634 55.659 -0.025 RESID 6 (Q): CB 29.290 29.290 28.768 0.522 RESID 6 (Q): H 8.438 8.438 7.908 0.530 RESID 7 (K): N 125.757 125.757 121.064 4.693 RESID 7 (K): HA 4.259 4.259 4.624 -0.365 RESID 7 (K): C 176.770 176.770 174.824 1.946 RESID 7 (K): CA 56.899 56.899 56.207 0.692 RESID 7 (K): CB 32.782 32.782 32.768 0.014 RESID 7 (K): H 8.500 8.500 8.067 0.433 RESID 8 (W): N 125.581 125.581 121.562 4.019 RESID 8 (W): HA 4.504 4.504 4.901 -0.397 RESID 8 (W): C 177.459 177.459 176.408 1.051 RESID 8 (W): CA 57.777 57.777 55.787 1.990 RESID 8 (W): CB 28.836 28.836 29.810 -0.974 RESID 8 (W): H 8.959 8.959 8.141 0.818 RESID 9 (T): N 115.986 115.986 116.988 -1.002 RESID 9 (T): HA 4.759 4.759 4.928 -0.169 RESID 9 (T): CA 59.565 59.565 58.465 1.100 RESID 9 (T): CB 68.786 68.786 70.445 -1.659 RESID 9 (T): H 9.105 9.105 8.138 0.967 RESID 10 (P): HA 4.369 4.369 4.480 -0.111 RESID 10 (P): C 180.115 180.115 178.380 1.735 RESID 10 (P): CA 65.387 65.387 64.437 0.950 RESID 10 (P): CB 31.739 31.739 32.266 -0.526 RESID 11 (E): N 118.329 118.329 119.108 -0.779 RESID 11 (E): HA 4.065 4.065 4.001 0.064 RESID 11 (E): C 180.122 180.122 178.802 1.320 RESID 11 (E): CA 60.640 60.640 60.146 0.494 RESID 11 (E): CB 28.680 28.680 29.249 -0.569 RESID 11 (E): H 9.009 9.009 9.004 0.005 RESID 12 (E): N 121.178 121.178 117.892 3.286 RESID 12 (E): HA 3.857 3.857 4.101 -0.244 RESID 12 (E): C 179.021 179.021 179.032 -0.011 RESID 12 (E): CA 59.900 59.900 59.170 0.730 RESID 12 (E): CB 32.276 32.276 29.276 3.000 RESID 12 (E): H 7.952 7.952 8.084 -0.132 RESID 13 (E): N 118.771 118.771 120.283 -1.512 RESID 13 (E): HA 3.928 3.928 3.975 -0.047 RESID 13 (E): C 178.499 178.499 178.782 -0.283 RESID 13 (E): CA 61.052 61.052 59.189 1.863 RESID 13 (E): CB 29.552 29.552 29.471 0.081 RESID 13 (E): H 8.446 8.446 7.397 1.049 RESID 14 (A): N 120.274 120.274 121.220 -0.946 RESID 14 (A): HA 4.095 4.095 3.997 0.098 RESID 14 (A): C 180.719 180.719 179.575 1.144 RESID 14 (A): CA 55.053 55.053 54.965 0.088 RESID 14 (A): CB 18.019 18.019 18.163 -0.144 RESID 14 (A): H 8.434 8.434 7.768 0.666 RESID 15 (A): N 122.356 122.356 120.655 1.701 RESID 15 (A): HA 4.381 4.381 3.621 0.760 RESID 15 (A): C 178.553 178.553 178.632 -0.079 RESID 15 (A): CA 54.786 54.786 54.268 0.518 RESID 15 (A): CB 18.779 18.779 17.787 0.992 RESID 15 (A): H 7.900 7.900 7.758 0.142 RESID 16 (L): N 118.626 118.626 120.095 -1.469 RESID 16 (L): HA 3.921 3.921 3.956 -0.035 RESID 16 (L): C 177.536 177.536 178.498 -0.962 RESID 16 (L): CA 58.384 58.384 58.504 -0.120 RESID 16 (L): CB 42.189 42.189 42.071 0.118 RESID 16 (L): H 8.182 8.182 7.809 0.373 RESID 17 (K): N 117.009 117.009 118.637 -1.628 RESID 17 (K): HA 3.906 3.906 3.916 -0.010 RESID 17 (K): C 178.796 178.796 178.887 -0.091 RESID 17 (K): CA 60.496 60.496 59.462 1.034 RESID 17 (K): CB 32.720 32.720 31.773 0.947 RESID 17 (K): H 8.029 8.029 7.629 0.400 RESID 18 (A): N 121.422 121.422 120.009 1.413 RESID 18 (A): HA 4.021 4.021 4.152 -0.131 RESID 18 (A): C 180.627 180.627 179.826 0.801 RESID 18 (A): CA 54.752 54.752 54.910 -0.158 RESID 18 (A): CB 18.405 18.405 18.065 0.340 RESID 18 (A): H 8.174 8.174 7.701 0.473 RESID 19 (G): N 110.862 110.862 107.128 3.734 RESID 19 (G): C 174.803 174.803 176.168 -1.365 RESID 19 (G): CA 47.190 47.190 46.854 0.336 RESID 19 (G): H 8.503 8.503 7.576 0.927 RESID 20 (V): N 123.677 123.677 122.741 0.936 RESID 20 (V): HA 3.166 3.166 3.648 -0.482 RESID 20 (V): C 179.632 179.632 177.475 2.157 RESID 20 (V): CA 65.603 65.603 66.210 -0.607 RESID 20 (V): CB 30.946 30.946 32.101 -1.155 RESID 20 (V): H 8.106 8.106 7.591 0.515 RESID 21 (L): N 122.348 122.348 118.953 3.395 RESID 21 (L): HA 3.894 3.894 4.081 -0.187 RESID 21 (L): C 178.085 178.085 178.464 -0.379 RESID 21 (L): CA 58.028 58.028 57.418 0.610 RESID 21 (L): CB 41.401 41.401 41.768 -0.367 RESID 21 (L): H 7.817 7.817 7.734 0.083 RESID 22 (K): N 117.663 117.663 118.618 -0.955 RESID 22 (K): HA 3.837 3.837 4.065 -0.228 RESID 22 (K): C 177.740 177.740 178.566 -0.826 RESID 22 (K): CA 59.206 59.206 58.818 0.388 RESID 22 (K): CB 35.176 35.176 32.349 2.827 RESID 22 (K): H 7.520 7.520 7.617 -0.097 RESID 23 (H): N 113.904 113.904 113.310 0.594 RESID 23 (H): HA 4.625 4.625 4.738 -0.113 RESID 23 (H): C 176.122 176.122 175.279 0.843 RESID 23 (H): CA 57.211 57.211 55.791 1.420 RESID 23 (H): CB 33.414 33.414 33.007 0.408 RESID 23 (H): H 8.311 8.311 7.755 0.556 RESID 24 (G): N 110.098 110.098 107.301 2.797 RESID 24 (G): C 173.041 173.041 172.758 0.283 RESID 24 (G): CA 43.563 43.563 44.600 -1.037 RESID 24 (G): H 8.158 8.158 7.549 0.609 RESID 25 (T): N 108.590 108.590 115.940 -7.350 RESID 25 (T): HA 3.123 3.123 3.888 -0.765 RESID 25 (T): C 174.866 174.866 175.632 -0.766 RESID 25 (T): CA 61.992 61.992 63.836 -1.844 RESID 25 (T): CB 69.110 69.110 69.141 -0.031 RESID 25 (T): H 7.826 7.826 8.372 -0.546 RESID 26 (G): N 106.794 106.794 115.053 -8.259 RESID 26 (G): C 173.988 173.988 174.463 -0.475 RESID 26 (G): CA 45.639 45.639 44.218 1.421 RESID 26 (G): H 5.553 5.553 7.914 -2.361 RESID 27 (K): N 122.617 122.617 122.997 -0.380 RESID 27 (K): HA 4.499 4.499 4.395 0.104 RESID 27 (K): C 176.586 176.586 176.524 0.062 RESID 27 (K): CA 53.590 53.590 53.941 -0.351 RESID 27 (K): CB 30.298 30.298 30.386 -0.088 RESID 27 (K): H 7.025 7.025 7.436 -0.411 RESID 28 (W): N 119.816 119.816 122.689 -2.873 RESID 28 (W): HA 4.130 4.130 4.208 -0.078 RESID 28 (W): C 178.012 178.012 178.199 -0.187 RESID 28 (W): CA 58.414 58.414 60.915 -2.501 RESID 28 (W): CB 30.008 30.008 28.395 1.613 RESID 28 (W): H 6.384 6.384 7.285 -0.901 RESID 29 (R): N 115.616 115.616 118.456 -2.840 RESID 29 (R): HA 3.963 3.963 4.066 -0.103 RESID 29 (R): C 178.821 178.821 178.240 0.581 RESID 29 (R): CA 59.381 59.381 59.809 -0.429 RESID 29 (R): CB 29.366 29.366 29.283 0.083 RESID 29 (R): H 8.465 8.465 8.488 -0.023 RESID 30 (T): N 118.439 118.439 116.144 2.295 RESID 30 (T): HA 3.594 3.594 4.031 -0.437 RESID 30 (T): C 176.351 176.351 176.975 -0.624 RESID 30 (T): CA 66.347 66.347 66.010 0.337 RESID 30 (T): CB 68.157 68.157 68.147 0.009 RESID 30 (T): H 7.451 7.451 7.980 -0.529 RESID 31 (I): N 121.530 121.530 121.353 0.177 RESID 31 (I): HA 3.403 3.403 3.714 -0.311 RESID 31 (I): C 176.326 176.326 177.153 -0.827 RESID 31 (I): CA 66.885 66.885 65.289 1.596 RESID 31 (I): CB 38.320 38.320 37.953 0.367 RESID 31 (I): H 7.551 7.551 8.261 -0.710 RESID 32 (L): N 113.721 113.721 118.234 -4.513 RESID 32 (L): HA 3.871 3.871 3.998 -0.127 RESID 32 (L): C 177.633 177.633 178.039 -0.406 RESID 32 (L): CA 56.846 56.846 56.698 0.148 RESID 32 (L): CB 42.246 42.246 42.018 0.228 RESID 32 (L): H 7.317 7.317 8.082 -0.765 RESID 33 (S): N 110.515 110.515 111.193 -0.678 RESID 33 (S): HA 4.442 4.442 4.343 0.099 RESID 33 (S): C 173.479 173.479 173.856 -0.377 RESID 33 (S): CA 58.210 58.210 59.208 -0.998 RESID 33 (S): CB 64.194 64.194 64.428 -0.234 RESID 33 (S): H 7.389 7.389 7.475 -0.086 RESID 34 (D): N 125.920 125.920 122.297 3.623 RESID 34 (D): HA 4.617 4.617 4.597 0.020 RESID 34 (D): C 178.020 178.020 177.383 0.637 RESID 34 (D): CA 53.652 53.652 54.196 -0.544 RESID 34 (D): CB 42.056 42.056 41.297 0.759 RESID 34 (D): H 7.426 7.426 7.714 -0.288 RESID 35 (T): N 122.180 122.180 123.160 -0.980 RESID 35 (T): HA 4.223 4.223 3.998 0.225 RESID 35 (T): C 175.997 175.997 176.375 -0.378 RESID 35 (T): CA 64.686 64.686 66.296 -1.610 RESID 35 (T): CB 68.728 68.728 68.851 -0.123 RESID 35 (T): H 8.689 8.689 8.653 0.036 RESID 36 (E): N 122.403 122.403 122.078 0.325 RESID 36 (E): HA 3.698 3.698 4.150 -0.452 RESID 36 (E): C 177.497 177.497 176.834 0.663 RESID 36 (E): CA 59.317 59.317 58.874 0.443 RESID 36 (E): CB 29.107 29.107 29.835 -0.728 RESID 36 (E): H 8.818 8.818 8.235 0.583 RESID 37 (F): N 114.348 114.348 116.062 -1.714 RESID 37 (F): HA 4.857 4.857 4.736 0.121 RESID 37 (F): C 177.191 177.191 173.688 3.503 RESID 37 (F): CA 56.463 56.463 56.258 0.206 RESID 37 (F): CB 41.086 41.086 39.581 1.505 RESID 37 (F): H 7.477 7.477 7.917 -0.440 RESID 38 (S): N 114.722 114.722 117.227 -2.505 RESID 38 (S): HA 3.822 3.822 4.440 -0.618 RESID 38 (S): C 176.516 176.516 176.059 0.457 RESID 38 (S): CA 61.996 61.996 58.944 3.052 RESID 38 (S): CB 62.761 62.761 63.950 -1.189 RESID 38 (S): H 8.546 8.546 7.632 0.914 RESID 39 (L): N 121.277 121.277 122.516 -1.239 RESID 39 (L): HA 4.213 4.213 4.081 0.132 RESID 39 (L): C 179.777 179.777 179.285 0.492 RESID 39 (L): CA 57.171 57.171 57.943 -0.772 RESID 39 (L): CB 41.340 41.340 42.114 -0.774 RESID 39 (L): H 8.115 8.115 7.682 0.433 RESID 40 (I): N 120.137 120.137 116.927 3.210 RESID 40 (I): HA 3.701 3.701 3.998 -0.297 RESID 40 (I): C 178.413 178.413 176.671 1.742 RESID 40 (I): CA 63.624 63.624 63.934 -0.309 RESID 40 (I): CB 38.778 38.778 38.024 0.754 RESID 40 (I): H 7.525 7.525 8.046 -0.521 RESID 41 (L): N 117.023 117.023 115.572 1.451 RESID 41 (L): HA 4.406 4.406 4.638 -0.232 RESID 41 (L): C 176.196 176.196 177.060 -0.864 RESID 41 (L): CA 54.256 54.256 53.497 0.759 RESID 41 (L): CB 41.891 41.891 41.144 0.747 RESID 41 (L): H 7.608 7.608 7.361 0.247 RESID 42 (K): N 116.369 116.369 119.632 -3.263 RESID 42 (K): HA 4.050 4.050 4.071 -0.021 RESID 42 (K): C 177.139 177.139 177.388 -0.249 RESID 42 (K): CA 59.111 59.111 58.502 0.609 RESID 42 (K): CB 32.553 32.553 32.015 0.538 RESID 42 (K): H 6.645 6.645 7.297 -0.652 RESID 43 (S): N 115.061 115.061 112.857 2.204 RESID 43 (S): HA 4.407 4.407 4.308 0.099 RESID 43 (S): C 173.754 173.754 174.476 -0.722 RESID 43 (S): CA 58.850 58.850 59.234 -0.384 RESID 43 (S): CB 63.117 63.117 63.624 -0.507 RESID 43 (S): H 8.443 8.443 8.384 0.059 RESID 44 (R): N 119.658 119.658 120.264 -0.606 RESID 44 (R): HA 4.674 4.674 4.506 0.168 RESID 44 (R): C 174.410 174.410 174.460 -0.050 RESID 44 (R): CA 52.244 52.244 54.395 -2.151 RESID 44 (R): CB 31.309 31.309 31.792 -0.483 RESID 44 (R): H 8.036 8.036 7.176 0.860 RESID 45 (S): N 116.676 116.676 113.333 3.343 RESID 45 (S): HA 4.764 4.764 4.658 0.106 RESID 45 (S): C 175.294 175.294 174.993 0.301 RESID 45 (S): CA 55.857 55.857 56.901 -1.044 RESID 45 (S): CB 66.828 66.828 65.636 1.192 RESID 45 (S): H 9.180 9.180 8.111 1.069 RESID 46 (N): N 118.004 118.004 119.846 -1.842 RESID 46 (N): HA 3.954 3.954 4.341 -0.387 RESID 46 (N): C 176.356 176.356 177.053 -0.697 RESID 46 (N): CA 57.734 57.734 55.997 1.737 RESID 46 (N): CB 36.901 36.901 37.779 -0.878 RESID 46 (N): H 9.005 9.005 8.693 0.312 RESID 47 (V): N 119.294 119.294 118.076 1.218 RESID 47 (V): HA 3.422 3.422 3.548 -0.126 RESID 47 (V): C 176.899 176.899 177.195 -0.296 RESID 47 (V): CA 65.439 65.439 65.535 -0.096 RESID 47 (V): CB 31.863 31.863 31.610 0.253 RESID 47 (V): H 7.329 7.329 7.912 -0.583 RESID 48 (D): N 120.297 120.297 119.837 0.460 RESID 48 (D): HA 4.358 4.358 4.416 -0.058 RESID 48 (D): C 179.879 179.879 178.446 1.433 RESID 48 (D): CA 57.162 57.162 57.270 -0.108 RESID 48 (D): CB 41.040 41.040 40.855 0.185 RESID 48 (D): H 7.597 7.597 7.723 -0.126 RESID 49 (L): N 119.624 119.624 120.036 -0.412 RESID 49 (L): HA 3.824 3.824 3.873 -0.049 RESID 49 (L): C 176.207 176.207 178.445 -2.238 RESID 49 (L): CA 59.202 59.202 58.348 0.854 RESID 49 (L): CB 41.113 41.113 41.317 -0.204 RESID 49 (L): H 7.835 7.835 7.496 0.339 RESID 50 (K): N 119.306 119.306 116.606 2.700 RESID 50 (K): HA 2.427 2.427 3.284 -0.857 RESID 50 (K): C 178.745 178.745 178.466 0.279 RESID 50 (K): CA 59.310 59.310 58.664 0.646 RESID 50 (K): CB 31.906 31.906 30.837 1.069 RESID 50 (K): H 6.788 6.788 7.090 -0.302 RESID 51 (D): N 118.721 118.721 120.690 -1.969 RESID 51 (D): HA 4.167 4.167 4.403 -0.236 RESID 51 (D): C 178.461 178.461 178.376 0.085 RESID 51 (D): CA 56.852 56.852 57.151 -0.299 RESID 51 (D): CB 40.475 40.475 40.837 -0.362 RESID 51 (D): H 8.203 8.203 7.636 0.567 RESID 52 (K): N 121.009 121.009 119.207 1.802 RESID 52 (K): HA 3.776 3.776 3.900 -0.124 RESID 52 (K): C 178.328 178.328 178.952 -0.624 RESID 52 (K): CA 56.841 56.841 59.342 -2.501 RESID 52 (K): CB 31.473 31.473 32.128 -0.655 RESID 52 (K): H 7.842 7.842 8.151 -0.309 RESID 53 (W): N 119.577 119.577 120.544 -0.967 RESID 53 (W): HA 4.121 4.121 4.298 -0.177 RESID 53 (W): C 178.056 178.056 178.213 -0.157 RESID 53 (W): CA 59.505 59.505 60.907 -1.402 RESID 53 (W): CB 30.004 30.004 29.652 0.352 RESID 53 (W): H 8.469 8.469 7.818 0.651 RESID 54 (R): N 117.607 117.607 119.581 -1.974 RESID 54 (R): HA 3.721 3.721 3.762 -0.041 RESID 54 (R): C 177.399 177.399 178.393 -0.994 RESID 54 (R): CA 59.030 59.030 59.250 -0.220 RESID 54 (R): CB 29.401 29.401 29.909 -0.508 RESID 54 (R): H 7.527 7.527 8.115 -0.588 RESID 55 (N): N 115.552 115.552 117.451 -1.899 RESID 55 (N): HA 4.387 4.387 4.589 -0.202 RESID 55 (N): C 176.869 176.869 177.310 -0.441 RESID 55 (N): CA 55.320 55.320 55.822 -0.502 RESID 55 (N): CB 39.679 39.679 38.792 0.887 RESID 55 (N): H 7.242 7.242 8.024 -0.782 RESID 56 (I): N 117.285 117.285 117.441 -0.156 RESID 56 (I): HA 3.768 3.768 3.963 -0.195 RESID 56 (I): C 176.781 176.781 175.855 0.926 RESID 56 (I): CA 62.932 62.932 63.086 -0.154 RESID 56 (I): CB 38.341 38.341 38.300 0.041 RESID 56 (I): H 7.760 7.760 7.504 0.256 RESID 57 (S): N 116.184 116.184 113.731 2.453 RESID 57 (S): HA 3.676 3.676 4.180 -0.504 RESID 57 (S): C 174.964 174.964 176.271 -1.307 RESID 57 (S): CA 59.435 59.435 60.145 -0.710 RESID 57 (S): CB 63.062 63.062 63.487 -0.425 RESID 57 (S): H 7.635 7.635 7.319 0.316 RESID 58 (V): N 119.671 119.671 120.450 -0.779 RESID 58 (V): HA 3.959 3.959 3.806 0.153 RESID 58 (V): C 176.787 176.787 175.991 0.796 RESID 58 (V): CA 63.249 63.249 64.923 -1.674 RESID 58 (V): CB 31.964 31.964 32.266 -0.302 RESID 58 (V): H 7.454 7.454 7.564 -0.110 RESID 59 (T): N 114.912 114.912 113.066 1.846 RESID 59 (T): HA 3.924 3.924 4.486 -0.562 RESID 59 (T): C 174.839 174.839 173.293 1.546 RESID 59 (T): CA 62.616 62.616 60.871 1.745 RESID 59 (T): CB 69.358 69.358 68.567 0.792 RESID 59 (T): H 7.681 7.681 7.702 -0.021 RESID 60 (A): N 124.969 124.969 127.882 -2.913 RESID 60 (A): HA 4.094 4.094 4.684 -0.590 RESID 60 (A): C 177.636 177.636 177.648 -0.012 RESID 60 (A): CA 52.909 52.909 52.939 -0.030 RESID 60 (A): CB 18.757 18.757 20.382 -1.625 RESID 60 (A): H 7.939 7.939 8.010 -0.071 RESID 61 (L): N 119.572 119.572 115.329 4.243 RESID 61 (L): HA 4.150 4.150 4.771 -0.621 RESID 61 (L): C 177.260 177.260 176.505 0.755 RESID 61 (L): CA 55.183 55.183 53.404 1.779 RESID 61 (L): CB 41.901 41.901 42.023 -0.122 RESID 61 (L): H 7.812 7.812 8.037 -0.225 RESID 62 (W): N 120.635 120.635 121.502 -0.867 RESID 62 (W): HA 4.617 4.617 4.535 0.082 RESID 62 (W): C 176.752 176.752 177.043 -0.291 RESID 62 (W): CA 57.262 57.262 56.960 0.302 RESID 62 (W): CB 29.579 29.579 29.343 0.236 RESID 62 (W): H 7.851 7.851 7.723 0.128 RESID 63 (G): N 110.695 110.695 112.361 -1.666 RESID 63 (G): C 173.238 173.238 174.573 -1.335 RESID 63 (G): CA 45.357 45.357 45.107 0.250 RESID 63 (G): H 8.132 8.132 8.614 -0.482 N HA C CA CB H RESID 3 (A): -0.289 -0.214 ----- -0.171 -1.303 -0.074 RESID 4 (P): ----- -0.077 1.505 -0.056 1.863 ----- RESID 5 (K): -0.651 -0.445 1.055 -0.004 -0.314 0.553 RESID 6 (Q): 3.249 -0.191 0.807 -0.025 0.522 0.530 RESID 7 (K): 4.693 -0.365 1.946 0.692 0.014 0.433 RESID 8 (W): 4.019 -0.397 1.051 1.990 -0.974 0.818 RESID 9 (T): -1.002 -0.169 ----- 1.100 -1.659 0.967 RESID 10 (P): ----- -0.111 1.735 0.950 -0.526 ----- RESID 11 (E): -0.779 0.064 1.320 0.494 -0.569 0.005 RESID 12 (E): 3.286 -0.244 -0.011 0.730 3.000 -0.132 RESID 13 (E): -1.512 -0.047 -0.283 1.863 0.081 1.049 RESID 14 (A): -0.946 0.098 1.144 0.088 -0.144 0.666 RESID 15 (A): 1.701 0.760 -0.079 0.518 0.992 0.142 RESID 16 (L): -1.469 -0.035 -0.962 -0.120 0.118 0.373 RESID 17 (K): -1.628 -0.010 -0.091 1.034 0.947 0.400 RESID 18 (A): 1.413 -0.131 0.801 -0.158 0.340 0.473 RESID 19 (G): 3.734 ----- -1.365 0.336 ----- 0.927 RESID 20 (V): 0.936 -0.482 2.157 -0.607 -1.155 0.515 RESID 21 (L): 3.395 -0.187 -0.379 0.610 -0.367 0.083 RESID 22 (K): -0.955 -0.228 -0.826 0.388 2.827 -0.097 RESID 23 (H): 0.594 -0.113 0.843 1.420 0.408 0.556 RESID 24 (G): 2.797 ----- 0.283 -1.037 ----- 0.609 RESID 25 (T): -7.350 -0.765 -0.766 -1.844 -0.031 -0.546 RESID 26 (G): -8.259 ----- -0.475 1.421 ----- -2.361 RESID 27 (K): -0.380 0.104 0.062 -0.351 -0.088 -0.411 RESID 28 (W): -2.873 -0.078 -0.187 -2.501 1.613 -0.901 RESID 29 (R): -2.840 -0.103 0.581 -0.429 0.083 -0.023 RESID 30 (T): 2.295 -0.437 -0.624 0.337 0.009 -0.529 RESID 31 (I): 0.177 -0.311 -0.827 1.596 0.367 -0.710 RESID 32 (L): -4.513 -0.127 -0.406 0.148 0.228 -0.765 RESID 33 (S): -0.678 0.099 -0.377 -0.998 -0.234 -0.086 RESID 34 (D): 3.623 0.020 0.637 -0.544 0.759 -0.288 RESID 35 (T): -0.980 0.225 -0.378 -1.610 -0.123 0.036 RESID 36 (E): 0.325 -0.452 0.663 0.443 -0.728 0.583 RESID 37 (F): -1.714 0.121 3.503 0.206 1.505 -0.440 RESID 38 (S): -2.505 -0.618 0.457 3.052 -1.189 0.914 RESID 39 (L): -1.239 0.132 0.492 -0.772 -0.774 0.433 RESID 40 (I): 3.210 -0.297 1.742 -0.309 0.754 -0.521 RESID 41 (L): 1.451 -0.232 -0.864 0.759 0.747 0.247 RESID 42 (K): -3.263 -0.021 -0.249 0.609 0.538 -0.652 RESID 43 (S): 2.204 0.099 -0.722 -0.384 -0.507 0.059 RESID 44 (R): -0.606 0.168 -0.050 -2.151 -0.483 0.860 RESID 45 (S): 3.343 0.106 0.301 -1.044 1.192 1.069 RESID 46 (N): -1.842 -0.387 -0.697 1.737 -0.878 0.312 RESID 47 (V): 1.218 -0.126 -0.296 -0.096 0.253 -0.583 RESID 48 (D): 0.460 -0.058 1.433 -0.108 0.185 -0.126 RESID 49 (L): -0.412 -0.049 -2.238 0.854 -0.204 0.339 RESID 50 (K): 2.700 -0.857 0.279 0.646 1.069 -0.302 RESID 51 (D): -1.969 -0.236 0.085 -0.299 -0.362 0.567 RESID 52 (K): 1.802 -0.124 -0.624 -2.501 -0.655 -0.309 RESID 53 (W): -0.967 -0.177 -0.157 -1.402 0.352 0.651 RESID 54 (R): -1.974 -0.041 -0.994 -0.220 -0.508 -0.588 RESID 55 (N): -1.899 -0.202 -0.441 -0.502 0.887 -0.782 RESID 56 (I): -0.156 -0.195 0.926 -0.154 0.041 0.256 RESID 57 (S): 2.453 -0.504 -1.307 -0.710 -0.425 0.316 RESID 58 (V): -0.779 0.153 0.796 -1.674 -0.302 -0.110 RESID 59 (T): 1.846 -0.562 1.546 1.745 0.792 -0.021 RESID 60 (A): -2.913 -0.590 -0.012 -0.030 -1.625 -0.071 RESID 61 (L): 4.243 -0.621 0.755 1.779 -0.122 -0.225 RESID 62 (W): -0.867 0.082 -0.291 0.302 0.236 0.128 RESID 63 (G): -1.666 ----- -1.335 0.250 ----- -0.482 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 60 Average Difference: 0.022 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 67 Average Difference: 0.158 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 60 Average Difference: -0.170 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 62 Average Difference: -0.071 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 57 Average Difference: -0.114 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 60 Average Difference: -0.051 +/- 0.611 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 111.694 -1.152 RESID 2 (G): C 173.237 173.237 172.155 1.082 RESID 2 (G): CA 44.918 44.918 44.966 -0.048 RESID 2 (G): H 8.335 8.335 8.511 -0.176 RESID 3 (A): N 124.917 124.917 122.031 2.886 RESID 3 (A): HA 4.513 4.513 4.769 -0.256 RESID 3 (A): CA 50.370 50.370 51.066 -0.696 RESID 3 (A): CB 18.052 18.052 20.227 -2.175 RESID 3 (A): H 8.069 8.069 8.327 -0.258 RESID 4 (P): HA 4.341 4.341 4.407 -0.066 RESID 4 (P): C 177.068 177.068 176.486 0.582 RESID 4 (P): CA 63.007 63.007 63.658 -0.651 RESID 4 (P): CB 32.015 32.015 31.942 0.073 RESID 5 (K): N 121.494 121.494 120.006 1.488 RESID 5 (K): HA 4.180 4.180 4.342 -0.162 RESID 5 (K): C 176.697 176.697 176.113 0.584 RESID 5 (K): CA 56.140 56.140 55.677 0.463 RESID 5 (K): CB 32.871 32.871 33.147 -0.276 RESID 5 (K): H 8.376 8.376 7.931 0.445 RESID 6 (Q): N 121.572 121.572 120.795 0.777 RESID 6 (Q): HA 4.230 4.230 4.339 -0.109 RESID 6 (Q): C 176.847 176.847 175.257 1.590 RESID 6 (Q): CA 55.634 55.634 55.511 0.123 RESID 6 (Q): CB 29.290 29.290 29.672 -0.383 RESID 6 (Q): H 8.438 8.438 8.503 -0.065 RESID 7 (K): N 125.757 125.757 123.185 2.572 RESID 7 (K): HA 4.259 4.259 4.107 0.152 RESID 7 (K): C 176.770 176.770 175.072 1.698 RESID 7 (K): CA 56.899 56.899 55.368 1.531 RESID 7 (K): CB 32.782 32.782 32.488 0.294 RESID 7 (K): H 8.500 8.500 8.389 0.111 RESID 8 (W): N 125.581 125.581 120.465 5.116 RESID 8 (W): HA 4.504 4.504 4.610 -0.106 RESID 8 (W): C 177.459 177.459 175.943 1.516 RESID 8 (W): CA 57.777 57.777 57.302 0.475 RESID 8 (W): CB 28.836 28.836 29.730 -0.894 RESID 8 (W): H 8.959 8.959 7.799 1.160 RESID 9 (T): N 115.986 115.986 111.390 4.596 RESID 9 (T): HA 4.759 4.759 4.797 -0.038 RESID 9 (T): CA 59.565 59.565 59.499 0.066 RESID 9 (T): CB 68.786 68.786 70.157 -1.371 RESID 9 (T): H 9.105 9.105 8.226 0.879 RESID 10 (P): HA 4.369 4.369 4.465 -0.096 RESID 10 (P): C 180.115 180.115 178.807 1.308 RESID 10 (P): CA 65.387 65.387 65.029 0.358 RESID 10 (P): CB 31.739 31.739 32.047 -0.308 RESID 11 (E): N 118.329 118.329 118.991 -0.662 RESID 11 (E): HA 4.065 4.065 3.968 0.097 RESID 11 (E): C 180.122 180.122 178.760 1.362 RESID 11 (E): CA 60.640 60.640 60.347 0.293 RESID 11 (E): CB 28.680 28.680 29.395 -0.715 RESID 11 (E): H 9.009 9.009 8.999 0.010 RESID 12 (E): N 121.178 121.178 117.645 3.533 RESID 12 (E): HA 3.857 3.857 4.133 -0.276 RESID 12 (E): C 179.021 179.021 179.168 -0.147 RESID 12 (E): CA 59.900 59.900 59.176 0.724 RESID 12 (E): CB 32.276 32.276 29.331 2.945 RESID 12 (E): H 7.952 7.952 8.238 -0.286 RESID 13 (E): N 118.771 118.771 120.318 -1.547 RESID 13 (E): HA 3.928 3.928 4.022 -0.094 RESID 13 (E): C 178.499 178.499 178.807 -0.308 RESID 13 (E): CA 61.052 61.052 59.394 1.658 RESID 13 (E): CB 29.552 29.552 29.488 0.064 RESID 13 (E): H 8.446 8.446 7.483 0.963 RESID 14 (A): N 120.274 120.274 121.385 -1.111 RESID 14 (A): HA 4.095 4.095 3.995 0.100 RESID 14 (A): C 180.719 180.719 179.470 1.249 RESID 14 (A): CA 55.053 55.053 55.067 -0.014 RESID 14 (A): CB 18.019 18.019 18.117 -0.098 RESID 14 (A): H 8.434 8.434 7.745 0.689 RESID 15 (A): N 122.356 122.356 120.446 1.910 RESID 15 (A): HA 4.381 4.381 3.592 0.789 RESID 15 (A): C 178.553 178.553 178.800 -0.247 RESID 15 (A): CA 54.786 54.786 54.374 0.412 RESID 15 (A): CB 18.779 18.779 17.757 1.022 RESID 15 (A): H 7.900 7.900 7.956 -0.056 RESID 16 (L): N 118.626 118.626 119.833 -1.207 RESID 16 (L): HA 3.921 3.921 3.906 0.015 RESID 16 (L): C 177.536 177.536 178.195 -0.659 RESID 16 (L): CA 58.384 58.384 58.282 0.102 RESID 16 (L): CB 42.189 42.189 42.135 0.054 RESID 16 (L): H 8.182 8.182 7.717 0.465 RESID 17 (K): N 117.009 117.009 119.178 -2.169 RESID 17 (K): HA 3.906 3.906 3.789 0.117 RESID 17 (K): C 178.796 178.796 178.847 -0.051 RESID 17 (K): CA 60.496 60.496 59.571 0.925 RESID 17 (K): CB 32.720 32.720 31.768 0.952 RESID 17 (K): H 8.029 8.029 7.917 0.112 RESID 18 (A): N 121.422 121.422 120.506 0.916 RESID 18 (A): HA 4.021 4.021 4.034 -0.013 RESID 18 (A): C 180.627 180.627 179.772 0.855 RESID 18 (A): CA 54.752 54.752 55.074 -0.322 RESID 18 (A): CB 18.405 18.405 18.021 0.384 RESID 18 (A): H 8.174 8.174 8.211 -0.037 RESID 19 (G): N 110.862 110.862 106.734 4.128 RESID 19 (G): C 174.803 174.803 176.155 -1.352 RESID 19 (G): CA 47.190 47.190 46.860 0.330 RESID 19 (G): H 8.503 8.503 7.546 0.957 RESID 20 (V): N 123.677 123.677 122.859 0.818 RESID 20 (V): HA 3.166 3.166 3.670 -0.504 RESID 20 (V): C 179.632 179.632 177.490 2.142 RESID 20 (V): CA 65.603 65.603 65.682 -0.079 RESID 20 (V): CB 30.946 30.946 31.651 -0.706 RESID 20 (V): H 8.106 8.106 7.753 0.353 RESID 21 (L): N 122.348 122.348 118.330 4.018 RESID 21 (L): HA 3.894 3.894 3.989 -0.095 RESID 21 (L): C 178.085 178.085 178.442 -0.357 RESID 21 (L): CA 58.028 58.028 57.278 0.750 RESID 21 (L): CB 41.401 41.401 42.015 -0.614 RESID 21 (L): H 7.817 7.817 7.805 0.012 RESID 22 (K): N 117.663 117.663 118.348 -0.685 RESID 22 (K): HA 3.837 3.837 3.931 -0.094 RESID 22 (K): C 177.740 177.740 178.273 -0.533 RESID 22 (K): CA 59.206 59.206 58.609 0.597 RESID 22 (K): CB 35.176 35.176 32.304 2.872 RESID 22 (K): H 7.520 7.520 7.955 -0.435 RESID 23 (H): N 113.904 113.904 114.295 -0.391 RESID 23 (H): HA 4.625 4.625 4.598 0.027 RESID 23 (H): C 176.122 176.122 175.403 0.719 RESID 23 (H): CA 57.211 57.211 56.942 0.269 RESID 23 (H): CB 33.414 33.414 31.864 1.550 RESID 23 (H): H 8.311 8.311 7.733 0.578 RESID 24 (G): N 110.098 110.098 105.699 4.399 RESID 24 (G): C 173.041 173.041 172.399 0.642 RESID 24 (G): CA 43.563 43.563 44.726 -1.163 RESID 24 (G): H 8.158 8.158 7.624 0.534 RESID 25 (T): N 108.590 108.590 111.740 -3.150 RESID 25 (T): HA 3.123 3.123 4.080 -0.957 RESID 25 (T): C 174.866 174.866 175.521 -0.655 RESID 25 (T): CA 61.992 61.992 62.164 -0.172 RESID 25 (T): CB 69.110 69.110 69.438 -0.328 RESID 25 (T): H 7.826 7.826 8.257 -0.431 RESID 26 (G): N 106.794 106.794 113.533 -6.739 RESID 26 (G): C 173.988 173.988 174.945 -0.957 RESID 26 (G): CA 45.639 45.639 45.201 0.438 RESID 26 (G): H 5.553 5.553 8.553 -3.000 RESID 27 (K): N 122.617 122.617 123.014 -0.397 RESID 27 (K): HA 4.499 4.499 4.268 0.231 RESID 27 (K): C 176.586 176.586 176.544 0.042 RESID 27 (K): CA 53.590 53.590 54.568 -0.978 RESID 27 (K): CB 30.298 30.298 29.820 0.478 RESID 27 (K): H 7.025 7.025 8.003 -0.978 RESID 28 (W): N 119.816 119.816 120.820 -1.004 RESID 28 (W): HA 4.130 4.130 4.259 -0.129 RESID 28 (W): C 178.012 178.012 177.362 0.650 RESID 28 (W): CA 58.414 58.414 60.269 -1.855 RESID 28 (W): CB 30.008 30.008 28.320 1.688 RESID 28 (W): H 6.384 6.384 7.948 -1.564 RESID 29 (R): N 115.616 115.616 120.187 -4.571 RESID 29 (R): HA 3.963 3.963 3.987 -0.024 RESID 29 (R): C 178.821 178.821 177.836 0.985 RESID 29 (R): CA 59.381 59.381 59.160 0.221 RESID 29 (R): CB 29.366 29.366 29.249 0.117 RESID 29 (R): H 8.465 8.465 7.347 1.118 RESID 30 (T): N 118.439 118.439 116.017 2.422 RESID 30 (T): HA 3.594 3.594 3.783 -0.189 RESID 30 (T): C 176.351 176.351 176.786 -0.435 RESID 30 (T): CA 66.347 66.347 66.400 -0.053 RESID 30 (T): CB 68.157 68.157 68.318 -0.161 RESID 30 (T): H 7.451 7.451 7.569 -0.118 RESID 31 (I): N 121.530 121.530 120.708 0.822 RESID 31 (I): HA 3.403 3.403 3.675 -0.272 RESID 31 (I): C 176.326 176.326 178.157 -1.831 RESID 31 (I): CA 66.885 66.885 65.132 1.753 RESID 31 (I): CB 38.320 38.320 37.830 0.490 RESID 31 (I): H 7.551 7.551 8.203 -0.652 RESID 32 (L): N 113.721 113.721 117.504 -3.783 RESID 32 (L): HA 3.871 3.871 4.006 -0.135 RESID 32 (L): C 177.633 177.633 177.298 0.335 RESID 32 (L): CA 56.846 56.846 56.767 0.079 RESID 32 (L): CB 42.246 42.246 41.788 0.458 RESID 32 (L): H 7.317 7.317 7.637 -0.320 RESID 33 (S): N 110.515 110.515 110.256 0.259 RESID 33 (S): HA 4.442 4.442 4.344 0.098 RESID 33 (S): C 173.479 173.479 173.765 -0.286 RESID 33 (S): CA 58.210 58.210 58.213 -0.003 RESID 33 (S): CB 64.194 64.194 63.713 0.481 RESID 33 (S): H 7.389 7.389 7.455 -0.066 RESID 34 (D): N 125.920 125.920 121.748 4.172 RESID 34 (D): HA 4.617 4.617 4.719 -0.102 RESID 34 (D): C 178.020 178.020 177.124 0.896 RESID 34 (D): CA 53.652 53.652 53.714 -0.062 RESID 34 (D): CB 42.056 42.056 41.782 0.274 RESID 34 (D): H 7.426 7.426 7.501 -0.075 RESID 35 (T): N 122.180 122.180 122.777 -0.597 RESID 35 (T): HA 4.223 4.223 4.095 0.128 RESID 35 (T): C 175.997 175.997 176.115 -0.118 RESID 35 (T): CA 64.686 64.686 65.901 -1.215 RESID 35 (T): CB 68.728 68.728 68.836 -0.108 RESID 35 (T): H 8.689 8.689 8.790 -0.101 RESID 36 (E): N 122.403 122.403 122.123 0.280 RESID 36 (E): HA 3.698 3.698 4.176 -0.478 RESID 36 (E): C 177.497 177.497 176.819 0.678 RESID 36 (E): CA 59.317 59.317 58.714 0.603 RESID 36 (E): CB 29.107 29.107 29.815 -0.708 RESID 36 (E): H 8.818 8.818 8.035 0.783 RESID 37 (F): N 114.348 114.348 116.458 -2.110 RESID 37 (F): HA 4.857 4.857 4.728 0.129 RESID 37 (F): C 177.191 177.191 173.860 3.331 RESID 37 (F): CA 56.463 56.463 56.234 0.229 RESID 37 (F): CB 41.086 41.086 39.618 1.468 RESID 37 (F): H 7.477 7.477 7.713 -0.236 RESID 38 (S): N 114.722 114.722 117.091 -2.369 RESID 38 (S): HA 3.822 3.822 4.425 -0.603 RESID 38 (S): C 176.516 176.516 175.862 0.654 RESID 38 (S): CA 61.996 61.996 59.124 2.872 RESID 38 (S): CB 62.761 62.761 64.004 -1.244 RESID 38 (S): H 8.546 8.546 7.635 0.911 RESID 39 (L): N 121.277 121.277 122.264 -0.987 RESID 39 (L): HA 4.213 4.213 4.106 0.107 RESID 39 (L): C 179.777 179.777 178.940 0.837 RESID 39 (L): CA 57.171 57.171 57.866 -0.695 RESID 39 (L): CB 41.340 41.340 42.190 -0.850 RESID 39 (L): H 8.115 8.115 7.713 0.402 RESID 40 (I): N 120.137 120.137 115.866 4.271 RESID 40 (I): HA 3.701 3.701 4.010 -0.309 RESID 40 (I): C 178.413 178.413 176.416 1.997 RESID 40 (I): CA 63.624 63.624 63.348 0.276 RESID 40 (I): CB 38.778 38.778 38.157 0.621 RESID 40 (I): H 7.525 7.525 8.050 -0.525 RESID 41 (L): N 117.023 117.023 114.970 2.053 RESID 41 (L): HA 4.406 4.406 4.616 -0.210 RESID 41 (L): C 176.196 176.196 177.392 -1.196 RESID 41 (L): CA 54.256 54.256 53.336 0.921 RESID 41 (L): CB 41.891 41.891 41.033 0.858 RESID 41 (L): H 7.608 7.608 7.216 0.392 RESID 42 (K): N 116.369 116.369 120.374 -4.005 RESID 42 (K): HA 4.050 4.050 4.069 -0.019 RESID 42 (K): C 177.139 177.139 177.093 0.046 RESID 42 (K): CA 59.111 59.111 58.693 0.418 RESID 42 (K): CB 32.553 32.553 31.819 0.734 RESID 42 (K): H 6.645 6.645 7.400 -0.755 RESID 43 (S): N 115.061 115.061 113.153 1.908 RESID 43 (S): HA 4.407 4.407 4.380 0.027 RESID 43 (S): C 173.754 173.754 174.516 -0.762 RESID 43 (S): CA 58.850 58.850 59.962 -1.112 RESID 43 (S): CB 63.117 63.117 63.560 -0.443 RESID 43 (S): H 8.443 8.443 8.309 0.134 RESID 44 (R): N 119.658 119.658 120.090 -0.432 RESID 44 (R): HA 4.674 4.674 4.520 0.154 RESID 44 (R): C 174.410 174.410 174.226 0.184 RESID 44 (R): CA 52.244 52.244 55.151 -2.907 RESID 44 (R): CB 31.309 31.309 32.025 -0.716 RESID 44 (R): H 8.036 8.036 7.434 0.602 RESID 45 (S): N 116.676 116.676 113.658 3.018 RESID 45 (S): HA 4.764 4.764 4.704 0.060 RESID 45 (S): C 175.294 175.294 175.518 -0.224 RESID 45 (S): CA 55.857 55.857 56.529 -0.672 RESID 45 (S): CB 66.828 66.828 65.633 1.195 RESID 45 (S): H 9.180 9.180 8.211 0.969 RESID 46 (N): N 118.004 118.004 120.751 -2.747 RESID 46 (N): HA 3.954 3.954 4.458 -0.504 RESID 46 (N): C 176.356 176.356 176.596 -0.240 RESID 46 (N): CA 57.734 57.734 56.186 1.548 RESID 46 (N): CB 36.901 36.901 37.740 -0.839 RESID 46 (N): H 9.005 9.005 8.817 0.188 RESID 47 (V): N 119.294 119.294 119.497 -0.203 RESID 47 (V): HA 3.422 3.422 3.601 -0.179 RESID 47 (V): C 176.899 176.899 178.251 -1.352 RESID 47 (V): CA 65.439 65.439 66.200 -0.761 RESID 47 (V): CB 31.863 31.863 30.976 0.888 RESID 47 (V): H 7.329 7.329 7.998 -0.669 RESID 48 (D): N 120.297 120.297 119.201 1.096 RESID 48 (D): HA 4.358 4.358 4.502 -0.144 RESID 48 (D): C 179.879 179.879 178.581 1.298 RESID 48 (D): CA 57.162 57.162 56.893 0.269 RESID 48 (D): CB 41.040 41.040 40.840 0.200 RESID 48 (D): H 7.597 7.597 7.885 -0.288 RESID 49 (L): N 119.624 119.624 120.546 -0.922 RESID 49 (L): HA 3.824 3.824 4.064 -0.240 RESID 49 (L): C 176.207 176.207 178.865 -2.658 RESID 49 (L): CA 59.202 59.202 58.350 0.852 RESID 49 (L): CB 41.113 41.113 41.771 -0.658 RESID 49 (L): H 7.835 7.835 7.531 0.304 RESID 50 (K): N 119.306 119.306 117.710 1.596 RESID 50 (K): HA 2.427 2.427 4.257 -1.830 RESID 50 (K): C 178.745 178.745 178.937 -0.192 RESID 50 (K): CA 59.310 59.310 59.191 0.119 RESID 50 (K): CB 31.906 31.906 31.909 -0.003 RESID 50 (K): H 6.788 6.788 7.878 -1.090 RESID 51 (D): N 118.721 118.721 120.751 -2.030 RESID 51 (D): HA 4.167 4.167 4.452 -0.285 RESID 51 (D): C 178.461 178.461 178.158 0.303 RESID 51 (D): CA 56.852 56.852 56.953 -0.101 RESID 51 (D): CB 40.475 40.475 40.857 -0.382 RESID 51 (D): H 8.203 8.203 7.773 0.430 RESID 52 (K): N 121.009 121.009 119.703 1.306 RESID 52 (K): HA 3.776 3.776 4.050 -0.274 RESID 52 (K): C 178.328 178.328 178.907 -0.579 RESID 52 (K): CA 56.841 56.841 59.166 -2.325 RESID 52 (K): CB 31.473 31.473 32.093 -0.620 RESID 52 (K): H 7.842 7.842 8.206 -0.364 RESID 53 (W): N 119.577 119.577 120.620 -1.043 RESID 53 (W): HA 4.121 4.121 4.304 -0.183 RESID 53 (W): C 178.056 178.056 178.031 0.025 RESID 53 (W): CA 59.505 59.505 59.477 0.028 RESID 53 (W): CB 30.004 30.004 29.764 0.240 RESID 53 (W): H 8.469 8.469 7.846 0.623 RESID 54 (R): N 117.607 117.607 120.429 -2.822 RESID 54 (R): HA 3.721 3.721 3.576 0.145 RESID 54 (R): C 177.399 177.399 178.268 -0.869 RESID 54 (R): CA 59.030 59.030 59.311 -0.281 RESID 54 (R): CB 29.401 29.401 29.846 -0.445 RESID 54 (R): H 7.527 7.527 7.700 -0.173 RESID 55 (N): N 115.552 115.552 117.873 -2.321 RESID 55 (N): HA 4.387 4.387 4.449 -0.062 RESID 55 (N): C 176.869 176.869 177.767 -0.898 RESID 55 (N): CA 55.320 55.320 56.207 -0.887 RESID 55 (N): CB 39.679 39.679 38.203 1.476 RESID 55 (N): H 7.242 7.242 8.050 -0.808 RESID 56 (I): N 117.285 117.285 116.423 0.862 RESID 56 (I): HA 3.768 3.768 3.926 -0.158 RESID 56 (I): C 176.781 176.781 176.133 0.648 RESID 56 (I): CA 62.932 62.932 64.025 -1.093 RESID 56 (I): CB 38.341 38.341 38.122 0.219 RESID 56 (I): H 7.760 7.760 7.756 0.004 RESID 57 (S): N 116.184 116.184 114.205 1.979 RESID 57 (S): HA 3.676 3.676 4.031 -0.355 RESID 57 (S): C 174.964 174.964 176.215 -1.251 RESID 57 (S): CA 59.435 59.435 60.399 -0.964 RESID 57 (S): CB 63.062 63.062 63.075 -0.013 RESID 57 (S): H 7.635 7.635 6.954 0.681 RESID 58 (V): N 119.671 119.671 123.189 -3.518 RESID 58 (V): HA 3.959 3.959 3.787 0.172 RESID 58 (V): C 176.787 176.787 177.247 -0.460 RESID 58 (V): CA 63.249 63.249 65.761 -2.512 RESID 58 (V): CB 31.964 31.964 32.062 -0.098 RESID 58 (V): H 7.454 7.454 8.023 -0.569 RESID 59 (T): N 114.912 114.912 113.842 1.070 RESID 59 (T): HA 3.924 3.924 4.572 -0.648 RESID 59 (T): C 174.839 174.839 173.716 1.123 RESID 59 (T): CA 62.616 62.616 60.535 2.081 RESID 59 (T): CB 69.358 69.358 67.960 1.398 RESID 59 (T): H 7.681 7.681 7.556 0.125 RESID 60 (A): N 124.969 124.969 129.605 -4.636 RESID 60 (A): HA 4.094 4.094 4.442 -0.348 RESID 60 (A): C 177.636 177.636 177.862 -0.226 RESID 60 (A): CA 52.909 52.909 54.279 -1.370 RESID 60 (A): CB 18.757 18.757 19.485 -0.728 RESID 60 (A): H 7.939 7.939 8.371 -0.432 RESID 61 (L): N 119.572 119.572 113.691 5.881 RESID 61 (L): HA 4.150 4.150 4.521 -0.371 RESID 61 (L): C 177.260 177.260 178.710 -1.450 RESID 61 (L): CA 55.183 55.183 55.294 -0.111 RESID 61 (L): CB 41.901 41.901 41.848 0.053 RESID 61 (L): H 7.812 7.812 7.790 0.022 RESID 62 (W): N 120.635 120.635 122.190 -1.555 RESID 62 (W): HA 4.617 4.617 4.445 0.172 RESID 62 (W): C 176.752 176.752 177.727 -0.975 RESID 62 (W): CA 57.262 57.262 58.985 -1.723 RESID 62 (W): CB 29.579 29.579 29.209 0.371 RESID 62 (W): H 7.851 7.851 8.235 -0.384 RESID 63 (G): N 110.695 110.695 106.060 4.635 RESID 63 (G): C 173.238 173.238 173.354 -0.116 RESID 63 (G): CA 45.357 45.357 44.543 0.814 RESID 63 (G): H 8.132 8.132 7.997 0.135 N HA C CA CB H RESID 3 (A): 2.886 -0.256 ----- -0.696 -2.175 -0.258 RESID 4 (P): ----- -0.066 0.582 -0.651 0.073 ----- RESID 5 (K): 1.488 -0.162 0.584 0.463 -0.276 0.445 RESID 6 (Q): 0.777 -0.109 1.590 0.123 -0.383 -0.065 RESID 7 (K): 2.572 0.152 1.698 1.531 0.294 0.111 RESID 8 (W): 5.116 -0.106 1.516 0.475 -0.894 1.160 RESID 9 (T): 4.596 -0.038 ----- 0.066 -1.371 0.879 RESID 10 (P): ----- -0.096 1.308 0.358 -0.308 ----- RESID 11 (E): -0.662 0.097 1.362 0.293 -0.715 0.010 RESID 12 (E): 3.533 -0.276 -0.147 0.724 2.945 -0.286 RESID 13 (E): -1.547 -0.094 -0.308 1.658 0.064 0.963 RESID 14 (A): -1.111 0.100 1.249 -0.014 -0.098 0.689 RESID 15 (A): 1.910 0.789 -0.247 0.412 1.022 -0.056 RESID 16 (L): -1.207 0.015 -0.659 0.102 0.054 0.465 RESID 17 (K): -2.169 0.117 -0.051 0.925 0.952 0.112 RESID 18 (A): 0.916 -0.013 0.855 -0.322 0.384 -0.037 RESID 19 (G): 4.128 ----- -1.352 0.330 ----- 0.957 RESID 20 (V): 0.818 -0.504 2.142 -0.079 -0.706 0.353 RESID 21 (L): 4.018 -0.095 -0.357 0.750 -0.614 0.012 RESID 22 (K): -0.685 -0.094 -0.533 0.597 2.872 -0.435 RESID 23 (H): -0.391 0.027 0.719 0.269 1.550 0.578 RESID 24 (G): 4.399 ----- 0.642 -1.163 ----- 0.534 RESID 25 (T): -3.150 -0.957 -0.655 -0.172 -0.328 -0.431 RESID 26 (G): -6.739 ----- -0.957 0.438 ----- -3.000 RESID 27 (K): -0.397 0.231 0.042 -0.978 0.478 -0.978 RESID 28 (W): -1.004 -0.129 0.650 -1.855 1.688 -1.564 RESID 29 (R): -4.571 -0.024 0.985 0.221 0.117 1.118 RESID 30 (T): 2.422 -0.189 -0.435 -0.053 -0.161 -0.118 RESID 31 (I): 0.822 -0.272 -1.831 1.753 0.490 -0.652 RESID 32 (L): -3.783 -0.135 0.335 0.079 0.458 -0.320 RESID 33 (S): 0.259 0.098 -0.286 -0.003 0.481 -0.066 RESID 34 (D): 4.172 -0.102 0.896 -0.062 0.274 -0.075 RESID 35 (T): -0.597 0.128 -0.118 -1.215 -0.108 -0.101 RESID 36 (E): 0.280 -0.478 0.678 0.603 -0.708 0.783 RESID 37 (F): -2.110 0.129 3.331 0.229 1.468 -0.236 RESID 38 (S): -2.369 -0.603 0.654 2.872 -1.244 0.911 RESID 39 (L): -0.987 0.107 0.837 -0.695 -0.850 0.402 RESID 40 (I): 4.271 -0.309 1.997 0.276 0.621 -0.525 RESID 41 (L): 2.053 -0.210 -1.196 0.921 0.858 0.392 RESID 42 (K): -4.005 -0.019 0.046 0.418 0.734 -0.755 RESID 43 (S): 1.908 0.027 -0.762 -1.112 -0.443 0.134 RESID 44 (R): -0.432 0.154 0.184 -2.907 -0.716 0.602 RESID 45 (S): 3.018 0.060 -0.224 -0.672 1.195 0.969 RESID 46 (N): -2.747 -0.504 -0.240 1.548 -0.839 0.188 RESID 47 (V): -0.203 -0.179 -1.352 -0.761 0.888 -0.669 RESID 48 (D): 1.096 -0.144 1.298 0.269 0.200 -0.288 RESID 49 (L): -0.922 -0.240 -2.658 0.852 -0.658 0.304 RESID 50 (K): 1.596 -1.830 -0.192 0.119 -0.003 -1.090 RESID 51 (D): -2.030 -0.285 0.303 -0.101 -0.382 0.430 RESID 52 (K): 1.306 -0.274 -0.579 -2.325 -0.620 -0.364 RESID 53 (W): -1.043 -0.183 0.025 0.028 0.240 0.623 RESID 54 (R): -2.822 0.145 -0.869 -0.281 -0.445 -0.173 RESID 55 (N): -2.321 -0.062 -0.898 -0.887 1.476 -0.808 RESID 56 (I): 0.862 -0.158 0.648 -1.093 0.219 0.004 RESID 57 (S): 1.979 -0.355 -1.251 -0.964 -0.013 0.681 RESID 58 (V): -3.518 0.172 -0.460 -2.512 -0.098 -0.569 RESID 59 (T): 1.070 -0.648 1.123 2.081 1.398 0.125 RESID 60 (A): -4.636 -0.348 -0.226 -1.370 -0.728 -0.432 RESID 61 (L): 5.881 -0.371 -1.450 -0.111 0.053 0.022 RESID 62 (W): -1.555 0.172 -0.975 -1.723 0.371 -0.384 RESID 63 (G): 4.635 ----- -0.116 0.814 ----- 0.135 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 60 Average Difference: -0.232 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 67 Average Difference: 0.174 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 60 Average Difference: -0.133 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 62 Average Difference: 0.036 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 57 Average Difference: -0.141 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 60 Average Difference: -0.003 +/- 0.698 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.542 110.542 110.853 -0.311 RESID 2 (G): C 173.237 173.237 172.749 0.488 RESID 2 (G): CA 44.918 44.918 44.581 0.337 RESID 2 (G): H 8.335 8.335 8.331 0.004 RESID 3 (A): N 124.917 124.917 121.402 3.515 RESID 3 (A): HA 4.513 4.513 4.693 -0.180 RESID 3 (A): CA 50.370 50.370 50.651 -0.281 RESID 3 (A): CB 18.052 18.052 20.710 -2.658 RESID 3 (A): H 8.069 8.069 8.132 -0.063 RESID 4 (P): HA 4.341 4.341 4.421 -0.080 RESID 4 (P): C 177.068 177.068 176.904 0.164 RESID 4 (P): CA 63.007 63.007 63.730 -0.723 RESID 4 (P): CB 32.015 32.015 32.138 -0.123 RESID 5 (K): N 121.494 121.494 120.263 1.231 RESID 5 (K): HA 4.180 4.180 4.379 -0.199 RESID 5 (K): C 176.697 176.697 176.053 0.644 RESID 5 (K): CA 56.140 56.140 55.656 0.484 RESID 5 (K): CB 32.871 32.871 30.018 2.853 RESID 5 (K): H 8.376 8.376 8.317 0.059 RESID 6 (Q): N 121.572 121.572 119.543 2.029 RESID 6 (Q): HA 4.230 4.230 4.510 -0.280 RESID 6 (Q): C 176.847 176.847 175.507 1.340 RESID 6 (Q): CA 55.634 55.634 55.551 0.083 RESID 6 (Q): CB 29.290 29.290 31.836 -2.546 RESID 6 (Q): H 8.438 8.438 7.906 0.532 RESID 7 (K): N 125.757 125.757 120.581 5.176 RESID 7 (K): HA 4.259 4.259 4.015 0.244 RESID 7 (K): C 176.770 176.770 175.100 1.670 RESID 7 (K): CA 56.899 56.899 57.371 -0.472 RESID 7 (K): CB 32.782 32.782 32.386 0.396 RESID 7 (K): H 8.500 8.500 8.745 -0.245 RESID 8 (W): N 125.581 125.581 117.031 8.550 RESID 8 (W): HA 4.504 4.504 4.936 -0.432 RESID 8 (W): C 177.459 177.459 175.021 2.438 RESID 8 (W): CA 57.777 57.777 55.505 2.272 RESID 8 (W): CB 28.836 28.836 32.272 -3.436 RESID 8 (W): H 8.959 8.959 7.457 1.502 RESID 9 (T): N 115.986 115.986 110.988 4.998 RESID 9 (T): HA 4.759 4.759 5.058 -0.299 RESID 9 (T): CA 59.565 59.565 59.344 0.221 RESID 9 (T): CB 68.786 68.786 70.384 -1.598 RESID 9 (T): H 9.105 9.105 8.543 0.562 RESID 10 (P): HA 4.369 4.369 4.590 -0.221 RESID 10 (P): C 180.115 180.115 178.690 1.425 RESID 10 (P): CA 65.387 65.387 65.060 0.327 RESID 10 (P): CB 31.739 31.739 32.012 -0.273 RESID 11 (E): N 118.329 118.329 119.074 -0.745 RESID 11 (E): HA 4.065 4.065 3.992 0.073 RESID 11 (E): C 180.122 180.122 178.811 1.311 RESID 11 (E): CA 60.640 60.640 60.299 0.341 RESID 11 (E): CB 28.680 28.680 29.254 -0.574 RESID 11 (E): H 9.009 9.009 9.028 -0.019 RESID 12 (E): N 121.178 121.178 117.810 3.368 RESID 12 (E): HA 3.857 3.857 4.125 -0.268 RESID 12 (E): C 179.021 179.021 179.034 -0.013 RESID 12 (E): CA 59.900 59.900 59.223 0.677 RESID 12 (E): CB 32.276 32.276 29.353 2.923 RESID 12 (E): H 7.952 7.952 8.146 -0.194 RESID 13 (E): N 118.771 118.771 120.293 -1.522 RESID 13 (E): HA 3.928 3.928 3.945 -0.017 RESID 13 (E): C 178.499 178.499 178.842 -0.343 RESID 13 (E): CA 61.052 61.052 59.348 1.704 RESID 13 (E): CB 29.552 29.552 29.417 0.135 RESID 13 (E): H 8.446 8.446 7.435 1.011 RESID 14 (A): N 120.274 120.274 121.216 -0.942 RESID 14 (A): HA 4.095 4.095 3.969 0.126 RESID 14 (A): C 180.719 180.719 179.477 1.242 RESID 14 (A): CA 55.053 55.053 54.998 0.055 RESID 14 (A): CB 18.019 18.019 18.140 -0.121 RESID 14 (A): H 8.434 8.434 7.797 0.637 RESID 15 (A): N 122.356 122.356 120.700 1.656 RESID 15 (A): HA 4.381 4.381 3.633 0.748 RESID 15 (A): C 178.553 178.553 178.727 -0.174 RESID 15 (A): CA 54.786 54.786 54.342 0.444 RESID 15 (A): CB 18.779 18.779 17.727 1.052 RESID 15 (A): H 7.900 7.900 7.817 0.083 RESID 16 (L): N 118.626 118.626 119.915 -1.289 RESID 16 (L): HA 3.921 3.921 3.721 0.200 RESID 16 (L): C 177.536 177.536 178.239 -0.703 RESID 16 (L): CA 58.384 58.384 58.319 0.064 RESID 16 (L): CB 42.189 42.189 42.010 0.179 RESID 16 (L): H 8.182 8.182 7.817 0.365 RESID 17 (K): N 117.009 117.009 118.946 -1.937 RESID 17 (K): HA 3.906 3.906 3.772 0.134 RESID 17 (K): C 178.796 178.796 178.811 -0.015 RESID 17 (K): CA 60.496 60.496 59.654 0.842 RESID 17 (K): CB 32.720 32.720 31.791 0.929 RESID 17 (K): H 8.029 8.029 7.614 0.415 RESID 18 (A): N 121.422 121.422 120.575 0.847 RESID 18 (A): HA 4.021 4.021 4.057 -0.036 RESID 18 (A): C 180.627 180.627 179.847 0.780 RESID 18 (A): CA 54.752 54.752 55.002 -0.250 RESID 18 (A): CB 18.405 18.405 18.038 0.367 RESID 18 (A): H 8.174 8.174 7.811 0.363 RESID 19 (G): N 110.862 110.862 107.048 3.814 RESID 19 (G): C 174.803 174.803 176.218 -1.415 RESID 19 (G): CA 47.190 47.190 47.001 0.189 RESID 19 (G): H 8.503 8.503 7.507 0.996 RESID 20 (V): N 123.677 123.677 122.993 0.684 RESID 20 (V): HA 3.166 3.166 3.796 -0.630 RESID 20 (V): C 179.632 179.632 177.840 1.792 RESID 20 (V): CA 65.603 65.603 66.122 -0.519 RESID 20 (V): CB 30.946 30.946 31.313 -0.367 RESID 20 (V): H 8.106 8.106 8.015 0.091 RESID 21 (L): N 122.348 122.348 118.433 3.915 RESID 21 (L): HA 3.894 3.894 3.991 -0.097 RESID 21 (L): C 178.085 178.085 178.547 -0.462 RESID 21 (L): CA 58.028 58.028 57.264 0.764 RESID 21 (L): CB 41.401 41.401 41.942 -0.541 RESID 21 (L): H 7.817 7.817 8.042 -0.225 RESID 22 (K): N 117.663 117.663 118.427 -0.764 RESID 22 (K): HA 3.837 3.837 4.013 -0.176 RESID 22 (K): C 177.740 177.740 178.391 -0.651 RESID 22 (K): CA 59.206 59.206 58.757 0.449 RESID 22 (K): CB 35.176 35.176 32.411 2.765 RESID 22 (K): H 7.520 7.520 7.752 -0.232 RESID 23 (H): N 113.904 113.904 113.796 0.108 RESID 23 (H): HA 4.625 4.625 4.628 -0.003 RESID 23 (H): C 176.122 176.122 175.482 0.640 RESID 23 (H): CA 57.211 57.211 56.819 0.392 RESID 23 (H): CB 33.414 33.414 32.481 0.933 RESID 23 (H): H 8.311 8.311 7.739 0.572 RESID 24 (G): N 110.098 110.098 105.446 4.652 RESID 24 (G): C 173.041 173.041 172.154 0.887 RESID 24 (G): CA 43.563 43.563 44.847 -1.284 RESID 24 (G): H 8.158 8.158 7.599 0.559 RESID 25 (T): N 108.590 108.590 112.181 -3.591 RESID 25 (T): HA 3.123 3.123 4.012 -0.889 RESID 25 (T): C 174.866 174.866 175.392 -0.526 RESID 25 (T): CA 61.992 61.992 62.054 -0.062 RESID 25 (T): CB 69.110 69.110 69.496 -0.385 RESID 25 (T): H 7.826 7.826 8.333 -0.507 RESID 26 (G): N 106.794 106.794 113.522 -6.728 RESID 26 (G): C 173.988 173.988 174.858 -0.870 RESID 26 (G): CA 45.639 45.639 45.570 0.069 RESID 26 (G): H 5.553 5.553 8.490 -2.937 RESID 27 (K): N 122.617 122.617 122.572 0.045 RESID 27 (K): HA 4.499 4.499 4.257 0.242 RESID 27 (K): C 176.586 176.586 176.525 0.061 RESID 27 (K): CA 53.590 53.590 54.655 -1.065 RESID 27 (K): CB 30.298 30.298 29.811 0.487 RESID 27 (K): H 7.025 7.025 8.151 -1.126 RESID 28 (W): N 119.816 119.816 121.317 -1.501 RESID 28 (W): HA 4.130 4.130 4.282 -0.152 RESID 28 (W): C 178.012 178.012 177.367 0.645 RESID 28 (W): CA 58.414 58.414 60.042 -1.628 RESID 28 (W): CB 30.008 30.008 28.402 1.606 RESID 28 (W): H 6.384 6.384 7.848 -1.464 RESID 29 (R): N 115.616 115.616 120.398 -4.782 RESID 29 (R): HA 3.963 3.963 4.081 -0.118 RESID 29 (R): C 178.821 178.821 178.001 0.820 RESID 29 (R): CA 59.381 59.381 58.754 0.627 RESID 29 (R): CB 29.366 29.366 28.896 0.470 RESID 29 (R): H 8.465 8.465 7.340 1.125 RESID 30 (T): N 118.439 118.439 115.937 2.502 RESID 30 (T): HA 3.594 3.594 3.910 -0.316 RESID 30 (T): C 176.351 176.351 177.318 -0.967 RESID 30 (T): CA 66.347 66.347 66.180 0.167 RESID 30 (T): CB 68.157 68.157 68.362 -0.205 RESID 30 (T): H 7.451 7.451 7.681 -0.230 RESID 31 (I): N 121.530 121.530 122.024 -0.494 RESID 31 (I): HA 3.403 3.403 3.691 -0.288 RESID 31 (I): C 176.326 176.326 178.027 -1.701 RESID 31 (I): CA 66.885 66.885 64.981 1.904 RESID 31 (I): CB 38.320 38.320 37.871 0.449 RESID 31 (I): H 7.551 7.551 8.328 -0.777 RESID 32 (L): N 113.721 113.721 117.263 -3.542 RESID 32 (L): HA 3.871 3.871 4.052 -0.181 RESID 32 (L): C 177.633 177.633 177.402 0.231 RESID 32 (L): CA 56.846 56.846 56.541 0.305 RESID 32 (L): CB 42.246 42.246 41.883 0.362 RESID 32 (L): H 7.317 7.317 7.658 -0.341 RESID 33 (S): N 110.515 110.515 110.763 -0.248 RESID 33 (S): HA 4.442 4.442 4.410 0.032 RESID 33 (S): C 173.479 173.479 173.227 0.252 RESID 33 (S): CA 58.210 58.210 58.313 -0.103 RESID 33 (S): CB 64.194 64.194 64.030 0.164 RESID 33 (S): H 7.389 7.389 7.459 -0.070 RESID 34 (D): N 125.920 125.920 121.342 4.578 RESID 34 (D): HA 4.617 4.617 4.795 -0.178 RESID 34 (D): C 178.020 178.020 177.197 0.823 RESID 34 (D): CA 53.652 53.652 52.792 0.860 RESID 34 (D): CB 42.056 42.056 42.237 -0.181 RESID 34 (D): H 7.426 7.426 7.584 -0.158 RESID 35 (T): N 122.180 122.180 121.004 1.176 RESID 35 (T): HA 4.223 4.223 4.040 0.183 RESID 35 (T): C 175.997 175.997 176.282 -0.285 RESID 35 (T): CA 64.686 64.686 65.725 -1.039 RESID 35 (T): CB 68.728 68.728 68.698 0.030 RESID 35 (T): H 8.689 8.689 8.714 -0.025 RESID 36 (E): N 122.403 122.403 121.431 0.972 RESID 36 (E): HA 3.698 3.698 4.172 -0.474 RESID 36 (E): C 177.497 177.497 176.688 0.809 RESID 36 (E): CA 59.317 59.317 58.486 0.831 RESID 36 (E): CB 29.107 29.107 29.766 -0.659 RESID 36 (E): H 8.818 8.818 8.594 0.224 RESID 37 (F): N 114.348 114.348 115.849 -1.501 RESID 37 (F): HA 4.857 4.857 4.729 0.128 RESID 37 (F): C 177.191 177.191 173.687 3.504 RESID 37 (F): CA 56.463 56.463 56.393 0.070 RESID 37 (F): CB 41.086 41.086 39.718 1.368 RESID 37 (F): H 7.477 7.477 7.849 -0.372 RESID 38 (S): N 114.722 114.722 117.675 -2.953 RESID 38 (S): HA 3.822 3.822 4.377 -0.555 RESID 38 (S): C 176.516 176.516 176.208 0.308 RESID 38 (S): CA 61.996 61.996 59.817 2.179 RESID 38 (S): CB 62.761 62.761 64.138 -1.377 RESID 38 (S): H 8.546 8.546 7.599 0.947 RESID 39 (L): N 121.277 121.277 120.221 1.056 RESID 39 (L): HA 4.213 4.213 4.142 0.071 RESID 39 (L): C 179.777 179.777 178.763 1.014 RESID 39 (L): CA 57.171 57.171 57.709 -0.538 RESID 39 (L): CB 41.340 41.340 41.473 -0.133 RESID 39 (L): H 8.115 8.115 7.958 0.157 RESID 40 (I): N 120.137 120.137 115.481 4.656 RESID 40 (I): HA 3.701 3.701 3.991 -0.290 RESID 40 (I): C 178.413 178.413 176.466 1.947 RESID 40 (I): CA 63.624 63.624 63.106 0.518 RESID 40 (I): CB 38.778 38.778 38.157 0.621 RESID 40 (I): H 7.525 7.525 7.849 -0.324 RESID 41 (L): N 117.023 117.023 116.210 0.813 RESID 41 (L): HA 4.406 4.406 4.693 -0.287 RESID 41 (L): C 176.196 176.196 178.008 -1.812 RESID 41 (L): CA 54.256 54.256 53.459 0.797 RESID 41 (L): CB 41.891 41.891 41.901 -0.010 RESID 41 (L): H 7.608 7.608 7.665 -0.057 RESID 42 (K): N 116.369 116.369 120.609 -4.240 RESID 42 (K): HA 4.050 4.050 4.087 -0.037 RESID 42 (K): C 177.139 177.139 177.065 0.074 RESID 42 (K): CA 59.111 59.111 58.720 0.391 RESID 42 (K): CB 32.553 32.553 31.396 1.157 RESID 42 (K): H 6.645 6.645 7.775 -1.130 RESID 43 (S): N 115.061 115.061 113.075 1.986 RESID 43 (S): HA 4.407 4.407 4.353 0.054 RESID 43 (S): C 173.754 173.754 174.647 -0.893 RESID 43 (S): CA 58.850 58.850 60.168 -1.318 RESID 43 (S): CB 63.117 63.117 63.674 -0.557 RESID 43 (S): H 8.443 8.443 8.313 0.130 RESID 44 (R): N 119.658 119.658 120.200 -0.542 RESID 44 (R): HA 4.674 4.674 4.598 0.076 RESID 44 (R): C 174.410 174.410 174.533 -0.123 RESID 44 (R): CA 52.244 52.244 54.198 -1.954 RESID 44 (R): CB 31.309 31.309 31.784 -0.475 RESID 44 (R): H 8.036 8.036 7.652 0.384 RESID 45 (S): N 116.676 116.676 113.299 3.377 RESID 45 (S): HA 4.764 4.764 4.700 0.064 RESID 45 (S): C 175.294 175.294 174.868 0.426 RESID 45 (S): CA 55.857 55.857 56.993 -1.136 RESID 45 (S): CB 66.828 66.828 65.814 1.014 RESID 45 (S): H 9.180 9.180 8.188 0.992 RESID 46 (N): N 118.004 118.004 120.251 -2.247 RESID 46 (N): HA 3.954 3.954 4.485 -0.531 RESID 46 (N): C 176.356 176.356 177.191 -0.835 RESID 46 (N): CA 57.734 57.734 55.926 1.808 RESID 46 (N): CB 36.901 36.901 37.901 -1.000 RESID 46 (N): H 9.005 9.005 8.787 0.218 RESID 47 (V): N 119.294 119.294 118.912 0.382 RESID 47 (V): HA 3.422 3.422 3.585 -0.163 RESID 47 (V): C 176.899 176.899 177.287 -0.388 RESID 47 (V): CA 65.439 65.439 65.623 -0.184 RESID 47 (V): CB 31.863 31.863 31.743 0.120 RESID 47 (V): H 7.329 7.329 7.908 -0.579 RESID 48 (D): N 120.297 120.297 119.906 0.391 RESID 48 (D): HA 4.358 4.358 4.516 -0.158 RESID 48 (D): C 179.879 179.879 178.571 1.308 RESID 48 (D): CA 57.162 57.162 57.374 -0.212 RESID 48 (D): CB 41.040 41.040 40.847 0.193 RESID 48 (D): H 7.597 7.597 7.691 -0.094 RESID 49 (L): N 119.624 119.624 120.410 -0.786 RESID 49 (L): HA 3.824 3.824 3.999 -0.175 RESID 49 (L): C 176.207 176.207 178.728 -2.521 RESID 49 (L): CA 59.202 59.202 58.445 0.757 RESID 49 (L): CB 41.113 41.113 41.614 -0.501 RESID 49 (L): H 7.835 7.835 7.644 0.191 RESID 50 (K): N 119.306 119.306 117.909 1.397 RESID 50 (K): HA 2.427 2.427 4.157 -1.730 RESID 50 (K): C 178.745 178.745 178.781 -0.036 RESID 50 (K): CA 59.310 59.310 59.502 -0.192 RESID 50 (K): CB 31.906 31.906 31.779 0.127 RESID 50 (K): H 6.788 6.788 7.738 -0.950 RESID 51 (D): N 118.721 118.721 120.603 -1.882 RESID 51 (D): HA 4.167 4.167 4.426 -0.259 RESID 51 (D): C 178.461 178.461 178.561 -0.100 RESID 51 (D): CA 56.852 56.852 57.035 -0.183 RESID 51 (D): CB 40.475 40.475 40.653 -0.178 RESID 51 (D): H 8.203 8.203 7.866 0.337 RESID 52 (K): N 121.009 121.009 119.550 1.459 RESID 52 (K): HA 3.776 3.776 4.044 -0.268 RESID 52 (K): C 178.328 178.328 178.814 -0.486 RESID 52 (K): CA 56.841 56.841 59.120 -2.279 RESID 52 (K): CB 31.473 31.473 32.182 -0.709 RESID 52 (K): H 7.842 7.842 8.157 -0.315 RESID 53 (W): N 119.577 119.577 121.000 -1.423 RESID 53 (W): HA 4.121 4.121 4.259 -0.138 RESID 53 (W): C 178.056 178.056 178.233 -0.177 RESID 53 (W): CA 59.505 59.505 59.539 -0.034 RESID 53 (W): CB 30.004 30.004 29.814 0.190 RESID 53 (W): H 8.469 8.469 7.893 0.576 RESID 54 (R): N 117.607 117.607 118.942 -1.335 RESID 54 (R): HA 3.721 3.721 3.691 0.030 RESID 54 (R): C 177.399 177.399 178.311 -0.912 RESID 54 (R): CA 59.030 59.030 59.545 -0.515 RESID 54 (R): CB 29.401 29.401 29.852 -0.451 RESID 54 (R): H 7.527 7.527 8.461 -0.934 RESID 55 (N): N 115.552 115.552 116.926 -1.374 RESID 55 (N): HA 4.387 4.387 4.552 -0.165 RESID 55 (N): C 176.869 176.869 177.205 -0.336 RESID 55 (N): CA 55.320 55.320 55.476 -0.156 RESID 55 (N): CB 39.679 39.679 38.636 1.043 RESID 55 (N): H 7.242 7.242 7.745 -0.503 RESID 56 (I): N 117.285 117.285 117.468 -0.183 RESID 56 (I): HA 3.768 3.768 3.941 -0.173 RESID 56 (I): C 176.781 176.781 175.933 0.848 RESID 56 (I): CA 62.932 62.932 63.203 -0.271 RESID 56 (I): CB 38.341 38.341 38.303 0.037 RESID 56 (I): H 7.760 7.760 7.425 0.335 RESID 57 (S): N 116.184 116.184 113.691 2.493 RESID 57 (S): HA 3.676 3.676 4.009 -0.333 RESID 57 (S): C 174.964 174.964 176.486 -1.522 RESID 57 (S): CA 59.435 59.435 59.827 -0.392 RESID 57 (S): CB 63.062 63.062 63.465 -0.403 RESID 57 (S): H 7.635 7.635 7.437 0.198 RESID 58 (V): N 119.671 119.671 119.904 -0.233 RESID 58 (V): HA 3.959 3.959 3.821 0.138 RESID 58 (V): C 176.787 176.787 175.872 0.915 RESID 58 (V): CA 63.249 63.249 65.025 -1.776 RESID 58 (V): CB 31.964 31.964 32.038 -0.075 RESID 58 (V): H 7.454 7.454 7.624 -0.170 RESID 59 (T): N 114.912 114.912 113.079 1.833 RESID 59 (T): HA 3.924 3.924 4.646 -0.722 RESID 59 (T): C 174.839 174.839 173.344 1.495 RESID 59 (T): CA 62.616 62.616 61.048 1.568 RESID 59 (T): CB 69.358 69.358 68.419 0.939 RESID 59 (T): H 7.681 7.681 7.709 -0.028 RESID 60 (A): N 124.969 124.969 129.220 -4.251 RESID 60 (A): HA 4.094 4.094 4.490 -0.396 RESID 60 (A): C 177.636 177.636 177.398 0.238 RESID 60 (A): CA 52.909 52.909 53.564 -0.655 RESID 60 (A): CB 18.757 18.757 19.591 -0.834 RESID 60 (A): H 7.939 7.939 8.380 -0.441 RESID 61 (L): N 119.572 119.572 115.598 3.974 RESID 61 (L): HA 4.150 4.150 4.385 -0.235 RESID 61 (L): C 177.260 177.260 177.759 -0.499 RESID 61 (L): CA 55.183 55.183 55.955 -0.772 RESID 61 (L): CB 41.901 41.901 41.222 0.679 RESID 61 (L): H 7.812 7.812 7.899 -0.087 RESID 62 (W): N 120.635 120.635 121.729 -1.094 RESID 62 (W): HA 4.617 4.617 4.478 0.139 RESID 62 (W): C 176.752 176.752 178.559 -1.807 RESID 62 (W): CA 57.262 57.262 59.101 -1.839 RESID 62 (W): CB 29.579 29.579 28.761 0.818 RESID 62 (W): H 7.851 7.851 7.896 -0.045 RESID 63 (G): N 110.695 110.695 106.283 4.412 RESID 63 (G): C 173.238 173.238 175.190 -1.952 RESID 63 (G): CA 45.357 45.357 45.487 -0.130 RESID 63 (G): H 8.132 8.132 8.252 -0.120 N HA C CA CB H RESID 3 (A): 3.515 -0.180 ----- -0.281 -2.658 -0.063 RESID 4 (P): ----- -0.080 0.164 -0.723 -0.123 ----- RESID 5 (K): 1.231 -0.199 0.644 0.484 2.853 0.059 RESID 6 (Q): 2.029 -0.280 1.340 0.083 -2.546 0.532 RESID 7 (K): 5.176 0.244 1.670 -0.472 0.396 -0.245 RESID 8 (W): 8.550 -0.432 2.438 2.272 -3.436 1.502 RESID 9 (T): 4.998 -0.299 ----- 0.221 -1.598 0.562 RESID 10 (P): ----- -0.221 1.425 0.327 -0.273 ----- RESID 11 (E): -0.745 0.073 1.311 0.341 -0.574 -0.019 RESID 12 (E): 3.368 -0.268 -0.013 0.677 2.923 -0.194 RESID 13 (E): -1.522 -0.017 -0.343 1.704 0.135 1.011 RESID 14 (A): -0.942 0.126 1.242 0.055 -0.121 0.637 RESID 15 (A): 1.656 0.748 -0.174 0.444 1.052 0.083 RESID 16 (L): -1.289 0.200 -0.703 0.064 0.179 0.365 RESID 17 (K): -1.937 0.134 -0.015 0.842 0.929 0.415 RESID 18 (A): 0.847 -0.036 0.780 -0.250 0.367 0.363 RESID 19 (G): 3.814 ----- -1.415 0.189 ----- 0.996 RESID 20 (V): 0.684 -0.630 1.792 -0.519 -0.367 0.091 RESID 21 (L): 3.915 -0.097 -0.462 0.764 -0.541 -0.225 RESID 22 (K): -0.764 -0.176 -0.651 0.449 2.765 -0.232 RESID 23 (H): 0.108 -0.003 0.640 0.392 0.933 0.572 RESID 24 (G): 4.652 ----- 0.887 -1.284 ----- 0.559 RESID 25 (T): -3.591 -0.889 -0.526 -0.062 -0.385 -0.507 RESID 26 (G): -6.728 ----- -0.870 0.069 ----- -2.937 RESID 27 (K): 0.045 0.242 0.061 -1.065 0.487 -1.126 RESID 28 (W): -1.501 -0.152 0.645 -1.628 1.606 -1.464 RESID 29 (R): -4.782 -0.118 0.820 0.627 0.470 1.125 RESID 30 (T): 2.502 -0.316 -0.967 0.167 -0.205 -0.230 RESID 31 (I): -0.494 -0.288 -1.701 1.904 0.449 -0.777 RESID 32 (L): -3.542 -0.181 0.231 0.305 0.362 -0.341 RESID 33 (S): -0.248 0.032 0.252 -0.103 0.164 -0.070 RESID 34 (D): 4.578 -0.178 0.823 0.860 -0.181 -0.158 RESID 35 (T): 1.176 0.183 -0.285 -1.039 0.030 -0.025 RESID 36 (E): 0.972 -0.474 0.809 0.831 -0.659 0.224 RESID 37 (F): -1.501 0.128 3.504 0.070 1.368 -0.372 RESID 38 (S): -2.953 -0.555 0.308 2.179 -1.377 0.947 RESID 39 (L): 1.056 0.071 1.014 -0.538 -0.133 0.157 RESID 40 (I): 4.656 -0.290 1.947 0.518 0.621 -0.324 RESID 41 (L): 0.813 -0.287 -1.812 0.797 -0.010 -0.057 RESID 42 (K): -4.240 -0.037 0.074 0.391 1.157 -1.130 RESID 43 (S): 1.986 0.054 -0.893 -1.318 -0.557 0.130 RESID 44 (R): -0.542 0.076 -0.123 -1.954 -0.475 0.384 RESID 45 (S): 3.377 0.064 0.426 -1.136 1.014 0.992 RESID 46 (N): -2.247 -0.531 -0.835 1.808 -1.000 0.218 RESID 47 (V): 0.382 -0.163 -0.388 -0.184 0.120 -0.579 RESID 48 (D): 0.391 -0.158 1.308 -0.212 0.193 -0.094 RESID 49 (L): -0.786 -0.175 -2.521 0.757 -0.501 0.191 RESID 50 (K): 1.397 -1.730 -0.036 -0.192 0.127 -0.950 RESID 51 (D): -1.882 -0.259 -0.100 -0.183 -0.178 0.337 RESID 52 (K): 1.459 -0.268 -0.486 -2.279 -0.709 -0.315 RESID 53 (W): -1.423 -0.138 -0.177 -0.034 0.190 0.576 RESID 54 (R): -1.335 0.030 -0.912 -0.515 -0.451 -0.934 RESID 55 (N): -1.374 -0.165 -0.336 -0.156 1.043 -0.503 RESID 56 (I): -0.183 -0.173 0.848 -0.271 0.037 0.335 RESID 57 (S): 2.493 -0.333 -1.522 -0.392 -0.403 0.198 RESID 58 (V): -0.233 0.138 0.915 -1.776 -0.075 -0.170 RESID 59 (T): 1.833 -0.722 1.495 1.568 0.939 -0.028 RESID 60 (A): -4.251 -0.396 0.238 -0.655 -0.834 -0.441 RESID 61 (L): 3.974 -0.235 -0.499 -0.772 0.679 -0.087 RESID 62 (W): -1.094 0.139 -1.807 -1.839 0.818 -0.045 RESID 63 (G): 4.412 ----- -1.952 -0.130 ----- -0.120 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 60 Average Difference: -0.493 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 67 Average Difference: 0.170 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 60 Average Difference: -0.134 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 62 Average Difference: -0.009 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 57 Average Difference: -0.071 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 60 Average Difference: 0.020 +/- 0.688 ppm