For BMRB entry 25961: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 119.382 3.229 RESID 2 (L): HA 4.392 4.392 4.663 -0.271 RESID 2 (L): CA 54.332 54.332 55.673 -1.341 RESID 2 (L): CB 41.317 41.317 45.702 -4.385 RESID 2 (L): H 8.535 8.535 8.318 0.217 RESID 3 (T): N 112.475 112.475 114.644 -2.169 RESID 3 (T): HA 4.777 4.777 4.592 0.185 RESID 3 (T): CA 59.259 59.259 59.820 -0.561 RESID 3 (T): CB 70.185 70.185 70.422 -0.237 RESID 3 (T): H 7.903 7.903 8.325 -0.422 RESID 4 (R): N 120.183 120.183 121.980 -1.797 RESID 4 (R): H 8.809 8.809 8.484 0.325 RESID 5 (P): HA 4.372 4.372 4.408 -0.036 RESID 5 (P): CA 65.017 65.017 63.584 1.433 RESID 5 (P): CB 31.588 31.588 30.322 1.266 RESID 6 (Y): N 120.727 120.727 122.987 -2.260 RESID 6 (Y): HA 4.634 4.634 4.625 0.009 RESID 6 (Y): CA 56.076 56.076 57.452 -1.376 RESID 6 (Y): CB 41.054 41.054 41.900 -0.846 RESID 6 (Y): H 7.530 7.530 8.091 -0.561 RESID 7 (L): N 126.575 126.575 122.939 3.636 RESID 7 (L): CB 42.407 42.407 43.373 -0.966 RESID 7 (L): H 8.500 8.500 8.006 0.494 RESID 8 (G): CA 45.707 45.707 44.642 1.065 RESID 9 (F): N 114.612 114.612 115.494 -0.882 RESID 9 (F): HA 5.358 5.358 4.834 0.524 RESID 9 (F): CA 55.262 55.262 56.254 -0.992 RESID 9 (F): CB 39.454 39.454 40.518 -1.064 RESID 9 (F): H 7.102 7.102 7.224 -0.122 RESID 10 (R): N 117.800 117.800 121.446 -3.646 RESID 10 (R): HA 4.671 4.671 4.769 -0.098 RESID 10 (R): CA 53.399 53.399 55.316 -1.917 RESID 10 (R): CB 33.815 33.815 33.156 0.659 RESID 10 (R): H 8.206 8.206 8.789 -0.583 RESID 11 (V): N 117.216 117.216 117.963 -0.747 RESID 11 (V): HA 5.167 5.167 5.274 -0.107 RESID 11 (V): CA 58.190 58.190 60.020 -1.830 RESID 11 (V): CB 33.875 33.875 34.984 -1.109 RESID 11 (V): H 8.601 8.601 8.376 0.225 RESID 12 (A): N 123.025 123.025 129.873 -6.848 RESID 12 (A): HA 4.580 4.580 4.814 -0.234 RESID 12 (A): CA 49.543 49.543 50.713 -1.170 RESID 12 (A): CB 21.782 21.782 20.903 0.879 RESID 12 (A): H 8.861 8.861 8.100 0.761 RESID 13 (V): N 121.395 121.395 124.376 -2.981 RESID 13 (V): HA 4.551 4.551 4.021 0.530 RESID 13 (V): CA 61.283 61.283 62.572 -1.289 RESID 13 (V): CB 31.694 31.694 31.965 -0.271 RESID 13 (V): H 8.585 8.585 8.776 -0.191 RESID 14 (G): N 117.546 117.546 116.838 0.708 RESID 14 (G): CA 43.384 43.384 45.357 -1.973 RESID 14 (G): H 8.789 8.789 8.242 0.547 RESID 15 (R): N 120.075 120.075 120.542 -0.467 RESID 15 (R): HA 5.110 5.110 4.753 0.357 RESID 15 (R): CA 53.893 53.893 54.609 -0.716 RESID 15 (R): CB 32.756 32.756 32.405 0.351 RESID 15 (R): H 8.299 8.299 8.407 -0.108 RESID 16 (D): N 123.872 123.872 120.232 3.640 RESID 16 (D): HA 4.745 4.745 4.726 0.019 RESID 16 (D): CA 51.371 51.371 52.864 -1.492 RESID 16 (D): CB 40.752 40.752 41.849 -1.097 RESID 16 (D): H 8.619 8.619 8.434 0.185 RESID 17 (S): N 114.309 114.309 114.573 -0.264 RESID 17 (S): HA 4.196 4.196 4.253 -0.057 RESID 17 (S): CA 59.950 59.950 60.489 -0.539 RESID 17 (S): CB 61.825 61.825 63.514 -1.689 RESID 17 (S): H 8.624 8.624 8.302 0.322 RESID 18 (S): N 117.903 117.903 116.527 1.376 RESID 18 (S): HA 4.597 4.597 4.494 0.103 RESID 18 (S): CA 57.732 57.732 59.193 -1.460 RESID 18 (S): CB 63.470 63.470 64.646 -1.176 RESID 18 (S): H 8.385 8.385 7.680 0.705 RESID 19 (G): N 109.883 109.883 110.277 -0.394 RESID 19 (G): CA 44.171 44.171 44.922 -0.751 RESID 19 (G): H 8.214 8.214 7.983 0.231 RESID 20 (C): N 122.167 122.167 119.045 3.122 RESID 20 (C): HA 4.488 4.488 4.628 -0.140 RESID 20 (C): CA 58.037 58.037 57.891 0.146 RESID 20 (C): CB 26.685 26.685 29.367 -2.682 RESID 20 (C): H 8.286 8.286 8.094 0.192 RESID 21 (T): N 119.387 119.387 114.684 4.703 RESID 21 (T): HA 4.764 4.764 4.114 0.650 RESID 21 (T): CA 61.953 61.953 64.016 -2.063 RESID 21 (T): CB 68.795 68.795 67.076 1.719 RESID 21 (T): H 8.626 8.626 7.926 0.700 RESID 22 (T): N 116.611 116.611 115.862 0.749 RESID 22 (T): HA 4.513 4.513 4.750 -0.237 RESID 22 (T): CA 58.918 58.918 59.755 -0.837 RESID 22 (T): CB 71.128 71.128 70.963 0.165 RESID 22 (T): H 8.343 8.343 7.729 0.614 RESID 23 (L): N 122.893 122.893 125.059 -2.166 RESID 23 (L): HA 4.932 4.932 5.143 -0.211 RESID 23 (L): CA 52.487 52.487 54.299 -1.812 RESID 23 (L): CB 42.265 42.265 43.766 -1.501 RESID 23 (L): H 9.157 9.157 8.640 0.517 RESID 24 (S): N 116.771 116.771 116.907 -0.136 RESID 24 (S): HA 5.173 5.173 4.660 0.513 RESID 24 (S): CA 55.247 55.247 57.915 -2.668 RESID 24 (S): CB 64.841 64.841 64.563 0.278 RESID 24 (S): H 8.656 8.656 7.973 0.683 RESID 25 (I): N 122.747 122.747 124.775 -2.028 RESID 25 (I): HA 4.031 4.031 4.817 -0.786 RESID 25 (I): CA 61.270 61.270 59.013 2.257 RESID 25 (I): CB 34.649 34.649 37.535 -2.886 RESID 25 (I): H 9.023 9.023 8.133 0.890 RESID 26 (Q): N 129.779 129.779 125.549 4.230 RESID 26 (Q): HA 4.429 4.429 4.333 0.096 RESID 26 (Q): CA 54.587 54.587 57.325 -2.738 RESID 26 (Q): CB 30.276 30.276 29.916 0.360 RESID 26 (Q): H 9.093 9.093 8.537 0.556 RESID 27 (E): N 118.722 118.722 118.083 0.639 RESID 27 (E): CA 54.964 54.964 54.952 0.012 RESID 27 (E): CB 33.022 33.022 32.513 0.509 RESID 27 (E): H 7.479 7.479 8.039 -0.560 RESID 28 (V): HA 4.443 4.443 4.393 0.050 RESID 28 (V): CA 61.155 61.155 61.750 -0.595 RESID 28 (V): CB 33.680 33.680 32.161 1.519 RESID 29 (T): N 124.459 124.459 119.910 4.549 RESID 29 (T): HA 4.183 4.183 4.637 -0.454 RESID 29 (T): CA 62.474 62.474 62.564 -0.090 RESID 29 (T): CB 68.811 68.811 69.306 -0.495 RESID 29 (T): H 8.009 8.009 8.500 -0.491 RESID 30 (Q): N 130.053 130.053 120.402 9.651 RESID 30 (Q): HA 3.522 3.522 4.434 -0.912 RESID 30 (Q): CA 58.886 58.886 56.689 2.197 RESID 30 (Q): CB 27.305 27.305 28.695 -1.390 RESID 30 (Q): H 9.321 9.321 8.208 1.113 RESID 31 (T): N 111.234 111.234 109.175 2.059 RESID 31 (T): HA 5.509 5.509 4.646 0.863 RESID 31 (T): CA 58.798 58.798 60.810 -2.012 RESID 31 (T): CB 71.374 71.374 69.168 2.206 RESID 31 (T): H 7.630 7.630 7.899 -0.269 RESID 32 (Y): N 121.998 121.998 120.094 1.904 RESID 32 (Y): HA 4.803 4.803 4.728 0.075 RESID 32 (Y): CA 54.799 54.799 57.635 -2.836 RESID 32 (Y): CB 39.718 39.718 42.022 -2.304 RESID 32 (Y): H 9.359 9.359 7.492 1.867 RESID 33 (T): N 114.039 114.039 114.694 -0.655 RESID 33 (T): HA 4.390 4.390 4.618 -0.228 RESID 33 (T): CA 59.896 59.896 61.569 -1.673 RESID 33 (T): CB 69.135 69.135 71.779 -2.644 RESID 33 (T): H 7.985 7.985 8.032 -0.047 RESID 34 (G): N 113.445 113.445 110.060 3.385 RESID 34 (G): CA 44.072 44.072 45.912 -1.840 RESID 34 (G): H 8.698 8.698 8.419 0.279 RESID 35 (S): N 113.837 113.837 116.739 -2.902 RESID 35 (S): HA 4.264 4.264 4.468 -0.204 RESID 35 (S): CA 57.651 57.651 56.826 0.825 RESID 35 (S): CB 63.056 63.056 64.517 -1.461 RESID 35 (S): H 8.039 8.039 7.774 0.265 RESID 36 (N): N 119.749 119.749 123.543 -3.794 RESID 36 (N): HA 4.584 4.584 4.403 0.181 RESID 36 (N): CA 52.781 52.781 54.296 -1.515 RESID 36 (N): CB 37.186 37.186 37.861 -0.674 RESID 36 (N): H 8.767 8.767 9.175 -0.408 RESID 37 (G): N 110.628 110.628 103.472 7.156 RESID 37 (G): CA 44.585 44.585 45.329 -0.744 RESID 37 (G): H 8.496 8.496 7.668 0.828 RESID 38 (G): N 108.654 108.654 109.459 -0.805 RESID 38 (G): CA 44.100 44.100 45.244 -1.144 RESID 38 (G): H 7.955 7.955 8.148 -0.193 RESID 39 (A): N 123.326 123.326 124.723 -1.397 RESID 39 (A): HA 4.211 4.211 4.365 -0.154 RESID 39 (A): CA 50.838 50.838 51.693 -0.855 RESID 39 (A): CB 18.729 18.729 20.275 -1.546 RESID 39 (A): H 8.028 8.028 7.916 0.112 RESID 40 (D): N 119.573 119.573 119.674 -0.101 RESID 40 (D): HA 4.387 4.387 4.426 -0.039 RESID 40 (D): CA 53.994 53.994 54.315 -0.321 RESID 40 (D): CB 39.627 39.627 40.307 -0.680 RESID 40 (D): H 8.261 8.261 8.213 0.048 RESID 41 (L): N 123.899 123.899 122.564 1.335 RESID 41 (L): HA 4.442 4.442 4.298 0.143 RESID 41 (L): CA 52.221 52.221 54.763 -2.542 RESID 41 (L): CB 43.009 43.009 45.159 -2.150 RESID 41 (L): H 8.663 8.663 7.685 0.978 RESID 42 (M): N 119.684 119.684 118.007 1.677 RESID 42 (M): HA 4.730 4.730 4.775 -0.045 RESID 42 (M): CA 54.695 54.695 55.257 -0.562 RESID 42 (M): CB 32.194 32.194 33.212 -1.018 RESID 42 (M): H 8.553 8.553 8.323 0.230 RESID 43 (G): N 113.052 113.052 110.722 2.330 RESID 43 (G): CA 43.378 43.378 46.493 -3.115 RESID 43 (G): H 8.618 8.618 8.655 -0.037 RESID 44 (P): HA 4.720 4.720 4.358 0.362 RESID 44 (P): CA 61.231 61.231 64.729 -3.498 RESID 44 (P): CB 31.953 31.953 31.495 0.458 RESID 45 (A): N 120.693 120.693 121.988 -1.295 RESID 45 (A): HA 3.984 3.984 4.098 -0.114 RESID 45 (A): CA 53.804 53.804 54.791 -0.987 RESID 45 (A): CB 17.967 17.967 18.165 -0.198 RESID 45 (A): H 7.524 7.524 8.306 -0.782 RESID 46 (F): N 122.306 122.306 117.437 4.869 RESID 46 (F): HA 3.962 3.962 4.165 -0.203 RESID 46 (F): CA 60.326 60.326 59.840 0.486 RESID 46 (F): CB 38.620 38.620 39.174 -0.554 RESID 46 (F): H 8.603 8.603 8.001 0.602 RESID 47 (A): N 123.253 123.253 121.337 1.916 RESID 47 (A): HA 4.088 4.088 4.156 -0.068 RESID 47 (A): CA 53.951 53.951 54.366 -0.415 RESID 47 (A): CB 17.647 17.647 18.111 -0.464 RESID 47 (A): H 9.199 9.199 7.494 1.705 RESID 48 (A): N 117.571 117.571 119.056 -1.485 RESID 48 (A): HA 4.303 4.303 4.284 0.019 RESID 48 (A): CA 51.687 51.687 51.920 -0.233 RESID 48 (A): CB 18.772 18.772 20.227 -1.455 RESID 48 (A): H 7.262 7.262 7.371 -0.109 RESID 49 (G): N 103.229 103.229 106.260 -3.031 RESID 49 (G): CA 43.619 43.619 44.552 -0.933 RESID 49 (G): H 7.461 7.461 7.588 -0.127 RESID 50 (L): N 120.470 120.470 121.984 -1.514 RESID 50 (L): HA 3.518 3.518 4.056 -0.538 RESID 50 (L): CA 54.412 54.412 55.893 -1.481 RESID 50 (L): CB 40.955 40.955 40.955 -0.000 RESID 50 (L): H 7.224 7.224 7.497 -0.273 RESID 51 (R): N 119.645 119.645 123.903 -4.258 RESID 51 (R): CA 52.491 52.491 54.402 -1.911 RESID 51 (R): CB 33.816 33.816 34.019 -0.203 RESID 51 (R): H 8.678 8.678 8.101 0.577 RESID 52 (V): N 119.995 119.995 118.438 1.557 RESID 52 (V): HA 3.223 3.223 3.956 -0.733 RESID 52 (V): CA 64.218 64.218 62.563 1.655 RESID 52 (V): CB 30.149 30.149 31.467 -1.318 RESID 52 (V): H 8.482 8.482 8.364 0.118 RESID 53 (G): N 117.052 117.052 116.512 0.540 RESID 53 (G): CA 43.425 43.425 44.952 -1.527 RESID 53 (G): H 9.122 9.122 8.551 0.571 RESID 54 (D): N 124.203 124.203 123.445 0.758 RESID 54 (D): HA 4.833 4.833 4.903 -0.070 RESID 54 (D): CA 54.734 54.734 54.386 0.348 RESID 54 (D): CB 40.279 40.279 41.467 -1.188 RESID 54 (D): H 7.848 7.848 7.947 -0.099 RESID 55 (Q): N 121.703 121.703 119.327 2.376 RESID 55 (Q): HA 4.867 4.867 4.575 0.292 RESID 55 (Q): CA 53.526 53.526 55.214 -1.688 RESID 55 (Q): CB 29.032 29.032 30.791 -1.759 RESID 55 (Q): H 9.158 9.158 8.103 1.055 RESID 56 (L): N 124.733 124.733 122.771 1.962 RESID 56 (L): HA 4.187 4.187 4.588 -0.401 RESID 56 (L): CA 55.195 55.195 54.491 0.704 RESID 56 (L): CB 42.013 42.013 43.319 -1.306 RESID 56 (L): H 8.770 8.770 8.433 0.337 RESID 57 (V): N 123.383 123.383 118.696 4.687 RESID 57 (V): HA 4.308 4.308 4.348 -0.040 RESID 57 (V): CA 63.143 63.143 61.520 1.623 RESID 57 (V): CB 32.635 32.635 33.477 -0.842 RESID 57 (V): H 8.889 8.889 8.016 0.873 RESID 58 (R): N 118.094 118.094 119.538 -1.444 RESID 58 (R): HA 5.338 5.338 3.845 1.493 RESID 58 (R): CA 54.212 54.212 57.458 -3.246 RESID 58 (R): CB 34.613 34.613 29.034 5.579 RESID 58 (R): H 8.531 8.531 7.490 1.041 RESID 59 (F): N 123.332 123.332 116.442 6.890 RESID 59 (F): HA 4.935 4.935 4.616 0.319 RESID 59 (F): CA 56.856 56.856 56.222 0.634 RESID 59 (F): CB 42.971 42.971 42.962 0.009 RESID 59 (F): H 9.295 9.295 7.653 1.642 RESID 60 (A): N 127.537 127.537 125.361 2.176 RESID 60 (A): HA 3.587 3.587 4.256 -0.669 RESID 60 (A): CA 52.374 52.374 52.906 -0.532 RESID 60 (A): CB 15.473 15.473 18.050 -2.577 RESID 60 (A): H 8.356 8.356 8.871 -0.515 RESID 61 (G): N 103.058 103.058 111.688 -8.630 RESID 61 (G): CA 43.787 43.787 44.610 -0.823 RESID 61 (G): H 9.178 9.178 8.273 0.905 RESID 62 (Y): N 120.218 120.218 116.619 3.599 RESID 62 (Y): HA 4.630 4.630 4.091 0.539 RESID 62 (Y): CA 56.577 56.577 58.454 -1.877 RESID 62 (Y): CB 38.892 38.892 35.388 3.504 RESID 62 (Y): H 7.888 7.888 7.606 0.282 RESID 63 (T): N 120.933 120.933 112.004 8.929 RESID 63 (T): HA 4.479 4.479 4.811 -0.332 RESID 63 (T): CA 62.851 62.851 60.495 2.356 RESID 63 (T): CB 67.848 67.848 72.030 -4.182 RESID 63 (T): H 9.108 9.108 7.592 1.516 RESID 64 (V): N 121.039 121.039 124.734 -3.695 RESID 64 (V): HA 4.599 4.599 4.741 -0.142 RESID 64 (V): CA 58.867 58.867 60.928 -2.061 RESID 64 (V): CB 33.004 33.004 35.149 -2.145 RESID 64 (V): H 7.782 7.782 8.047 -0.265 RESID 65 (T): N 114.373 114.373 118.546 -4.173 RESID 65 (T): HA 4.452 4.452 4.318 0.134 RESID 65 (T): CA 60.536 60.536 63.560 -3.024 RESID 65 (T): CB 69.037 69.037 69.266 -0.229 RESID 65 (T): H 9.053 9.053 8.581 0.472 RESID 66 (E): N 115.766 115.766 117.150 -1.384 RESID 66 (E): HA 4.563 4.563 4.487 0.076 RESID 66 (E): CA 53.387 53.387 55.996 -2.610 RESID 66 (E): CB 31.565 31.565 30.377 1.188 RESID 66 (E): H 7.345 7.345 7.671 -0.326 RESID 67 (L): N 124.674 124.674 117.869 6.805 RESID 67 (L): HA 3.934 3.934 4.598 -0.664 RESID 67 (L): CA 57.535 57.535 58.038 -0.503 RESID 67 (L): CB 41.053 41.053 41.217 -0.164 RESID 67 (L): H 8.906 8.906 8.653 0.253 RESID 68 (A): N 120.493 120.493 121.158 -0.665 RESID 68 (A): HA 4.136 4.136 4.001 0.135 RESID 68 (A): CA 54.674 54.674 55.127 -0.453 RESID 68 (A): CB 16.521 16.521 17.805 -1.284 RESID 68 (A): H 9.022 9.022 8.367 0.655 RESID 69 (A): N 119.695 119.695 121.558 -1.863 RESID 69 (A): HA 4.162 4.162 4.261 -0.099 RESID 69 (A): CA 54.020 54.020 54.564 -0.544 RESID 69 (A): CB 17.663 17.663 18.774 -1.111 RESID 69 (A): H 7.258 7.258 7.612 -0.354 RESID 70 (F): N 119.274 119.274 118.960 0.314 RESID 70 (F): HA 3.959 3.959 4.278 -0.319 RESID 70 (F): CA 60.960 60.960 58.932 2.028 RESID 70 (F): CB 38.432 38.432 39.440 -1.008 RESID 70 (F): H 7.769 7.769 8.284 -0.515 RESID 71 (N): N 117.363 117.363 118.798 -1.435 RESID 71 (N): HA 4.102 4.102 4.361 -0.259 RESID 71 (N): CA 54.697 54.697 57.183 -2.486 RESID 71 (N): CB 36.073 36.073 38.729 -2.656 RESID 71 (N): H 8.801 8.801 8.507 0.294 RESID 72 (T): N 119.746 119.746 113.475 6.271 RESID 72 (T): HA 4.220 4.220 3.989 0.231 RESID 72 (T): CA 65.927 65.927 66.131 -0.204 RESID 72 (T): CB 67.600 67.600 68.774 -1.174 RESID 72 (T): H 8.109 8.109 7.412 0.697 RESID 73 (V): N 123.156 123.156 122.543 0.613 RESID 73 (V): HA 3.455 3.455 3.267 0.188 RESID 73 (V): CA 66.156 66.156 66.181 -0.025 RESID 73 (V): CB 30.336 30.336 31.353 -1.017 RESID 73 (V): H 7.744 7.744 7.300 0.444 RESID 74 (V): N 120.420 120.420 119.216 1.204 RESID 74 (V): HA 3.366 3.366 3.281 0.085 RESID 74 (V): CA 65.598 65.598 66.863 -1.265 RESID 74 (V): CB 30.485 30.485 31.093 -0.608 RESID 74 (V): H 8.154 8.154 7.915 0.239 RESID 75 (A): N 120.206 120.206 121.552 -1.346 RESID 75 (A): HA 3.995 3.995 4.034 -0.039 RESID 75 (A): CA 53.999 53.999 54.737 -0.738 RESID 75 (A): CB 16.964 16.964 18.468 -1.504 RESID 75 (A): H 7.788 7.788 7.548 0.240 RESID 76 (R): N 114.701 114.701 116.919 -2.218 RESID 76 (R): HA 4.085 4.085 4.159 -0.074 RESID 76 (R): CA 56.982 56.982 57.630 -0.648 RESID 76 (R): CB 30.684 30.684 29.942 0.742 RESID 76 (R): H 7.705 7.705 8.021 -0.316 RESID 77 (H): N 112.695 112.695 116.273 -3.578 RESID 77 (H): HA 4.810 4.810 4.472 0.338 RESID 77 (H): CA 56.161 56.161 56.708 -0.547 RESID 77 (H): CB 31.033 31.033 30.079 0.954 RESID 77 (H): H 8.123 8.123 7.877 0.246 RESID 78 (V): N 119.219 119.219 120.868 -1.649 RESID 78 (V): HA 3.893 3.893 3.928 -0.035 RESID 78 (V): CA 63.565 63.565 64.030 -0.465 RESID 78 (V): CB 29.128 29.128 30.237 -1.109 RESID 78 (V): H 8.034 8.034 7.831 0.203 RESID 79 (R): N 126.908 126.908 126.500 0.408 RESID 79 (R): CA 51.361 51.361 53.014 -1.653 RESID 79 (R): CB 30.191 30.191 33.461 -3.270 RESID 79 (R): H 7.023 7.023 7.863 -0.840 RESID 80 (P): HA 4.025 4.025 4.524 -0.499 RESID 80 (P): CA 63.570 63.570 63.519 0.051 RESID 80 (P): CB 31.212 31.212 31.109 0.103 RESID 81 (S): N 115.039 115.039 115.233 -0.194 RESID 81 (S): HA 4.047 4.047 3.974 0.073 RESID 81 (S): CA 60.713 60.713 58.822 1.891 RESID 81 (S): H 8.210 8.210 8.495 -0.285 RESID 82 (A): N 123.546 123.546 124.123 -0.577 RESID 82 (A): HA 4.346 4.346 4.519 -0.173 RESID 82 (A): CA 51.506 51.506 51.422 0.084 RESID 82 (A): CB 19.095 19.095 20.145 -1.050 RESID 82 (A): H 7.770 7.770 7.367 0.403 RESID 83 (S): N 116.753 116.753 118.784 -2.031 RESID 83 (S): HA 5.129 5.129 5.274 -0.145 RESID 83 (S): CA 56.582 56.582 56.616 -0.034 RESID 83 (S): CB 62.554 62.554 64.212 -1.658 RESID 83 (S): H 8.524 8.524 8.448 0.076 RESID 84 (I): N 126.985 126.985 118.711 8.274 RESID 84 (I): CA 54.786 54.786 57.779 -2.993 RESID 84 (I): CB 38.424 38.424 39.695 -1.271 RESID 84 (I): H 9.599 9.599 8.004 1.595 RESID 85 (P): HA 4.945 4.945 4.482 0.463 RESID 85 (P): CA 61.554 61.554 62.779 -1.226 RESID 85 (P): CB 31.427 31.427 31.823 -0.396 RESID 86 (V): N 123.811 123.811 122.996 0.815 RESID 86 (V): HA 4.849 4.849 4.532 0.317 RESID 86 (V): CA 59.773 59.773 60.546 -0.773 RESID 86 (V): CB 34.644 34.644 36.422 -1.778 RESID 86 (V): H 9.033 9.033 7.880 1.153 RESID 87 (V): N 127.839 127.839 127.386 0.453 RESID 87 (V): HA 4.972 4.972 4.439 0.533 RESID 87 (V): CA 60.693 60.693 61.134 -0.441 RESID 87 (V): CB 32.418 32.418 32.725 -0.307 RESID 87 (V): H 9.132 9.132 8.421 0.711 RESID 88 (F): N 127.301 127.301 126.622 0.679 RESID 88 (F): HA 5.618 5.618 5.543 0.075 RESID 88 (F): CA 54.211 54.211 54.496 -0.285 RESID 88 (F): CB 41.002 41.002 42.120 -1.118 RESID 88 (F): H 9.248 9.248 7.926 1.322 RESID 89 (S): N 113.734 113.734 114.321 -0.587 RESID 89 (S): HA 5.336 5.336 5.033 0.303 RESID 89 (S): CA 54.452 54.452 57.126 -2.674 RESID 89 (S): CB 64.474 64.474 66.626 -2.152 RESID 89 (S): H 9.689 9.689 8.217 1.472 RESID 90 (R): N 128.114 128.114 125.188 2.926 RESID 90 (R): HA 4.747 4.747 4.498 0.249 RESID 90 (R): CA 54.122 54.122 55.538 -1.416 RESID 90 (R): CB 32.336 32.336 31.160 1.176 RESID 90 (R): H 8.561 8.561 8.178 0.383 RESID 91 (D): N 129.790 129.790 121.332 8.458 RESID 91 (D): HA 4.269 4.269 4.389 -0.120 RESID 91 (D): CA 54.501 54.501 55.281 -0.780 RESID 91 (D): CB 39.081 39.081 39.605 -0.524 RESID 91 (D): H 9.461 9.461 8.420 1.041 RESID 92 (G): N 102.404 102.404 103.281 -0.877 RESID 92 (G): CA 44.305 44.305 45.042 -0.737 RESID 92 (G): H 8.391 8.391 8.034 0.357 RESID 93 (V): N 123.090 123.090 120.350 2.740 RESID 93 (V): HA 4.002 4.002 4.068 -0.066 RESID 93 (V): CA 61.266 61.266 61.531 -0.265 RESID 93 (V): CB 31.818 31.818 33.483 -1.665 RESID 93 (V): H 7.682 7.682 7.793 -0.111 RESID 94 (V): N 128.414 128.414 126.141 2.273 RESID 94 (V): HA 4.134 4.134 3.733 0.401 RESID 94 (V): CA 62.340 62.340 61.708 0.632 RESID 94 (V): CB 30.116 30.116 32.018 -1.902 RESID 94 (V): H 8.400 8.400 8.203 0.197 RESID 95 (M): N 129.196 129.196 128.601 0.595 RESID 95 (M): HA 4.352 4.352 4.719 -0.367 RESID 95 (M): CA 53.674 53.674 54.096 -0.422 RESID 95 (M): CB 36.104 36.104 36.548 -0.444 RESID 95 (M): H 9.100 9.100 8.079 1.021 RESID 96 (S): N 111.540 111.540 116.389 -4.849 RESID 96 (S): HA 5.469 5.469 5.313 0.156 RESID 96 (S): CA 55.830 55.830 56.990 -1.160 RESID 96 (S): CB 65.471 65.471 65.923 -0.452 RESID 96 (S): H 8.004 8.004 8.230 -0.226 RESID 97 (A): N 124.079 124.079 128.531 -4.452 RESID 97 (A): HA 4.788 4.788 4.795 -0.007 RESID 97 (A): CA 50.399 50.399 51.980 -1.581 RESID 97 (A): CB 22.544 22.544 22.094 0.450 RESID 97 (A): H 9.145 9.145 8.447 0.698 RESID 98 (T): N 117.342 117.342 118.909 -1.567 RESID 98 (T): HA 4.823 4.823 4.429 0.394 RESID 98 (T): CA 61.053 61.053 62.696 -1.643 RESID 98 (T): CB 69.913 69.913 68.743 1.170 RESID 98 (T): H 8.754 8.754 8.460 0.294 RESID 99 (I): N 125.689 125.689 125.002 0.687 RESID 99 (I): HA 4.111 4.111 4.550 -0.439 RESID 99 (I): CA 59.369 59.369 60.379 -1.010 RESID 99 (I): CB 39.691 39.691 40.099 -0.408 RESID 99 (I): H 8.868 8.868 8.042 0.826 RESID 100 (V): N 129.871 129.871 126.682 3.189 RESID 100 (V): HA 4.666 4.666 4.306 0.360 RESID 100 (V): CA 60.867 60.867 60.636 0.231 RESID 100 (V): CB 29.610 29.610 32.381 -2.771 RESID 100 (V): H 8.818 8.818 8.441 0.377 RESID 101 (V): N 128.299 128.299 129.329 -1.030 RESID 101 (V): HA 3.369 3.369 4.246 -0.877 RESID 101 (V): CA 64.327 64.327 61.552 2.775 RESID 101 (V): CB 30.974 30.974 33.250 -2.276 RESID 101 (V): H 8.795 8.795 7.828 0.967 RESID 102 (G): N 115.466 115.466 113.104 2.362 RESID 102 (G): CA 43.680 43.680 44.346 -0.666 RESID 102 (G): H 8.393 8.393 8.670 -0.277 RESID 103 (E): N 119.459 119.459 125.009 -5.550 RESID 103 (E): HA 4.955 4.955 4.416 0.539 RESID 103 (E): CA 54.746 54.746 57.725 -2.979 RESID 103 (E): CB 32.201 32.201 30.789 1.412 RESID 103 (E): H 8.386 8.386 8.289 0.097 RESID 104 (L): N 123.881 123.881 118.116 5.765 RESID 104 (L): HA 4.700 4.700 4.535 0.165 RESID 104 (L): CA 52.567 52.567 53.737 -1.171 RESID 104 (L): CB 44.058 44.058 42.688 1.370 RESID 104 (L): H 8.735 8.735 7.823 0.912 N HA C CA CB H RESID 3 (T): -2.169 0.185 ----- -0.561 -0.237 -0.422 RESID 4 (R): -1.797 ----- ----- ----- ----- 0.325 RESID 5 (P): ----- -0.036 ----- 1.433 1.266 ----- RESID 6 (Y): -2.260 0.009 ----- -1.376 -0.846 -0.561 RESID 7 (L): 3.636 ----- ----- ----- -0.966 0.494 RESID 8 (G): ----- ----- ----- 1.065 ----- ----- RESID 9 (F): -0.882 0.524 ----- -0.992 -1.064 -0.122 RESID 10 (R): -3.646 -0.098 ----- -1.917 0.659 -0.583 RESID 11 (V): -0.747 -0.107 ----- -1.830 -1.109 0.225 RESID 12 (A): -6.848 -0.234 ----- -1.170 0.879 0.761 RESID 13 (V): -2.981 0.530 ----- -1.289 -0.271 -0.191 RESID 14 (G): 0.708 ----- ----- -1.973 ----- 0.547 RESID 15 (R): -0.467 0.357 ----- -0.716 0.351 -0.108 RESID 16 (D): 3.640 0.019 ----- -1.492 -1.097 0.185 RESID 17 (S): -0.264 -0.057 ----- -0.539 -1.689 0.322 RESID 18 (S): 1.376 0.103 ----- -1.460 -1.176 0.705 RESID 19 (G): -0.394 ----- ----- -0.751 ----- 0.231 RESID 20 (C): 3.122 -0.140 ----- 0.146 -2.682 0.192 RESID 21 (T): 4.703 0.650 ----- -2.063 1.719 0.700 RESID 22 (T): 0.749 -0.237 ----- -0.837 0.165 0.614 RESID 23 (L): -2.166 -0.211 ----- -1.812 -1.501 0.517 RESID 24 (S): -0.136 0.513 ----- -2.668 0.278 0.683 RESID 25 (I): -2.028 -0.786 ----- 2.257 -2.886 0.890 RESID 26 (Q): 4.230 0.096 ----- -2.738 0.360 0.556 RESID 27 (E): 0.639 ----- ----- 0.012 0.509 -0.560 RESID 28 (V): ----- 0.050 ----- -0.595 1.519 ----- RESID 29 (T): 4.549 -0.454 ----- -0.090 -0.495 -0.491 RESID 30 (Q): 9.651 -0.912 ----- 2.197 -1.390 1.113 RESID 31 (T): 2.059 0.863 ----- -2.012 2.206 -0.269 RESID 32 (Y): 1.904 0.075 ----- -2.836 -2.304 1.867 RESID 33 (T): -0.655 -0.228 ----- -1.673 -2.644 -0.047 RESID 34 (G): 3.385 ----- ----- -1.840 ----- 0.279 RESID 35 (S): -2.902 -0.204 ----- 0.825 -1.461 0.265 RESID 36 (N): -3.794 0.181 ----- -1.515 -0.674 -0.408 RESID 37 (G): 7.156 ----- ----- -0.744 ----- 0.828 RESID 38 (G): -0.805 ----- ----- -1.144 ----- -0.193 RESID 39 (A): -1.397 -0.154 ----- -0.855 -1.546 0.112 RESID 40 (D): -0.101 -0.039 ----- -0.321 -0.680 0.048 RESID 41 (L): 1.335 0.143 ----- -2.542 -2.150 0.978 RESID 42 (M): 1.677 -0.045 ----- -0.562 -1.018 0.230 RESID 43 (G): 2.330 ----- ----- -3.115 ----- -0.037 RESID 44 (P): ----- 0.362 ----- -3.498 0.458 ----- RESID 45 (A): -1.295 -0.114 ----- -0.987 -0.198 -0.782 RESID 46 (F): 4.869 -0.203 ----- 0.486 -0.554 0.602 RESID 47 (A): 1.916 -0.068 ----- -0.415 -0.464 1.705 RESID 48 (A): -1.485 0.019 ----- -0.233 -1.455 -0.109 RESID 49 (G): -3.031 ----- ----- -0.933 ----- -0.127 RESID 50 (L): -1.514 -0.538 ----- -1.481 -0.000 -0.273 RESID 51 (R): -4.258 ----- ----- -1.911 -0.203 0.577 RESID 52 (V): 1.557 -0.733 ----- 1.655 -1.318 0.118 RESID 53 (G): 0.540 ----- ----- -1.527 ----- 0.571 RESID 54 (D): 0.758 -0.070 ----- 0.348 -1.188 -0.099 RESID 55 (Q): 2.376 0.292 ----- -1.688 -1.759 1.055 RESID 56 (L): 1.962 -0.401 ----- 0.704 -1.306 0.337 RESID 57 (V): 4.687 -0.040 ----- 1.623 -0.842 0.873 RESID 58 (R): -1.444 1.493 ----- -3.246 5.579 1.041 RESID 59 (F): 6.890 0.319 ----- 0.634 0.009 1.642 RESID 60 (A): 2.176 -0.669 ----- -0.532 -2.577 -0.515 RESID 61 (G): -8.630 ----- ----- -0.823 ----- 0.905 RESID 62 (Y): 3.599 0.539 ----- -1.877 3.504 0.282 RESID 63 (T): 8.929 -0.332 ----- 2.356 -4.182 1.516 RESID 64 (V): -3.695 -0.142 ----- -2.061 -2.145 -0.265 RESID 65 (T): -4.173 0.134 ----- -3.024 -0.229 0.472 RESID 66 (E): -1.384 0.076 ----- -2.610 1.188 -0.326 RESID 67 (L): 6.805 -0.664 ----- -0.503 -0.164 0.253 RESID 68 (A): -0.665 0.135 ----- -0.453 -1.284 0.655 RESID 69 (A): -1.863 -0.099 ----- -0.544 -1.111 -0.354 RESID 70 (F): 0.314 -0.319 ----- 2.028 -1.008 -0.515 RESID 71 (N): -1.435 -0.259 ----- -2.486 -2.656 0.294 RESID 72 (T): 6.271 0.231 ----- -0.204 -1.174 0.697 RESID 73 (V): 0.613 0.188 ----- -0.025 -1.017 0.444 RESID 74 (V): 1.204 0.085 ----- -1.265 -0.608 0.239 RESID 75 (A): -1.346 -0.039 ----- -0.738 -1.504 0.240 RESID 76 (R): -2.218 -0.074 ----- -0.648 0.742 -0.316 RESID 77 (H): -3.578 0.338 ----- -0.547 0.954 0.246 RESID 78 (V): -1.649 -0.035 ----- -0.465 -1.109 0.203 RESID 79 (R): 0.408 ----- ----- -1.653 -3.270 -0.840 RESID 80 (P): ----- -0.499 ----- 0.051 0.103 ----- RESID 81 (S): -0.194 0.073 ----- 1.891 ----- -0.285 RESID 82 (A): -0.577 -0.173 ----- 0.084 -1.050 0.403 RESID 83 (S): -2.031 -0.145 ----- -0.034 -1.658 0.076 RESID 84 (I): 8.274 ----- ----- -2.993 -1.271 1.595 RESID 85 (P): ----- 0.463 ----- -1.226 -0.396 ----- RESID 86 (V): 0.815 0.317 ----- -0.773 -1.778 1.153 RESID 87 (V): 0.453 0.533 ----- -0.441 -0.307 0.711 RESID 88 (F): 0.679 0.075 ----- -0.285 -1.118 1.322 RESID 89 (S): -0.587 0.303 ----- -2.674 -2.152 1.472 RESID 90 (R): 2.926 0.249 ----- -1.416 1.176 0.383 RESID 91 (D): 8.458 -0.120 ----- -0.780 -0.524 1.041 RESID 92 (G): -0.877 ----- ----- -0.737 ----- 0.357 RESID 93 (V): 2.740 -0.066 ----- -0.265 -1.665 -0.111 RESID 94 (V): 2.273 0.401 ----- 0.632 -1.902 0.197 RESID 95 (M): 0.595 -0.367 ----- -0.422 -0.444 1.021 RESID 96 (S): -4.849 0.156 ----- -1.160 -0.452 -0.226 RESID 97 (A): -4.452 -0.007 ----- -1.581 0.450 0.698 RESID 98 (T): -1.567 0.394 ----- -1.643 1.170 0.294 RESID 99 (I): 0.687 -0.439 ----- -1.010 -0.408 0.826 RESID 100 (V): 3.189 0.360 ----- 0.231 -2.771 0.377 RESID 101 (V): -1.030 -0.877 ----- 2.775 -2.276 0.967 RESID 102 (G): 2.362 ----- ----- -0.666 ----- -0.277 RESID 103 (E): -5.550 0.539 ----- -2.979 1.412 0.097 RESID 104 (L): 5.765 0.165 ----- -1.171 1.370 0.912 DATA CS_STAT_INFO N RMS: 3.465 ppm Count: 97 Average Difference: -0.550 +/- 3.439 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 107 Average Difference: -0.016 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 101 Average Difference: 0.818 +/- 1.325 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 89 Average Difference: 0.671 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 97 Average Difference: -0.344 +/- 0.585 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 120.041 2.570 RESID 2 (L): HA 4.392 4.392 4.740 -0.348 RESID 2 (L): CA 54.332 54.332 54.651 -0.319 RESID 2 (L): CB 41.317 41.317 45.751 -4.434 RESID 2 (L): H 8.535 8.535 8.836 -0.301 RESID 3 (T): N 112.475 112.475 113.904 -1.429 RESID 3 (T): HA 4.777 4.777 4.480 0.297 RESID 3 (T): CA 59.259 59.259 60.272 -1.013 RESID 3 (T): CB 70.185 70.185 70.310 -0.125 RESID 3 (T): H 7.903 7.903 8.323 -0.420 RESID 4 (R): N 120.183 120.183 122.159 -1.976 RESID 4 (R): H 8.809 8.809 8.613 0.196 RESID 5 (P): HA 4.372 4.372 4.442 -0.070 RESID 5 (P): CA 65.017 65.017 63.492 1.525 RESID 5 (P): CB 31.588 31.588 30.583 1.005 RESID 6 (Y): N 120.727 120.727 123.146 -2.419 RESID 6 (Y): HA 4.634 4.634 4.672 -0.038 RESID 6 (Y): CA 56.076 56.076 57.341 -1.265 RESID 6 (Y): CB 41.054 41.054 41.916 -0.862 RESID 6 (Y): H 7.530 7.530 8.111 -0.581 RESID 7 (L): N 126.575 126.575 120.466 6.109 RESID 7 (L): CB 42.407 42.407 42.471 -0.064 RESID 7 (L): H 8.500 8.500 7.773 0.727 RESID 8 (G): CA 45.707 45.707 45.071 0.636 RESID 9 (F): N 114.612 114.612 117.009 -2.397 RESID 9 (F): HA 5.358 5.358 4.781 0.577 RESID 9 (F): CA 55.262 55.262 56.195 -0.933 RESID 9 (F): CB 39.454 39.454 40.668 -1.214 RESID 9 (F): H 7.102 7.102 7.400 -0.298 RESID 10 (R): N 117.800 117.800 120.426 -2.626 RESID 10 (R): HA 4.671 4.671 4.553 0.117 RESID 10 (R): CA 53.399 53.399 54.946 -1.547 RESID 10 (R): CB 33.815 33.815 32.744 1.071 RESID 10 (R): H 8.206 8.206 8.486 -0.280 RESID 11 (V): N 117.216 117.216 121.370 -4.154 RESID 11 (V): HA 5.167 5.167 4.895 0.272 RESID 11 (V): CA 58.190 58.190 60.603 -2.413 RESID 11 (V): CB 33.875 33.875 35.711 -1.836 RESID 11 (V): H 8.601 8.601 8.376 0.225 RESID 12 (A): N 123.025 123.025 132.534 -9.509 RESID 12 (A): HA 4.580 4.580 4.804 -0.224 RESID 12 (A): CA 49.543 49.543 50.903 -1.360 RESID 12 (A): CB 21.782 21.782 21.008 0.774 RESID 12 (A): H 8.861 8.861 8.170 0.691 RESID 13 (V): N 121.395 121.395 124.992 -3.597 RESID 13 (V): HA 4.551 4.551 4.047 0.504 RESID 13 (V): CA 61.283 61.283 62.100 -0.817 RESID 13 (V): CB 31.694 31.694 31.957 -0.263 RESID 13 (V): H 8.585 8.585 8.621 -0.036 RESID 14 (G): N 117.546 117.546 116.390 1.156 RESID 14 (G): CA 43.384 43.384 45.037 -1.653 RESID 14 (G): H 8.789 8.789 7.828 0.961 RESID 15 (R): N 120.075 120.075 120.894 -0.819 RESID 15 (R): HA 5.110 5.110 4.709 0.401 RESID 15 (R): CA 53.893 53.893 55.122 -1.229 RESID 15 (R): CB 32.756 32.756 32.495 0.261 RESID 15 (R): H 8.299 8.299 8.310 -0.011 RESID 16 (D): N 123.872 123.872 120.604 3.268 RESID 16 (D): HA 4.745 4.745 4.728 0.017 RESID 16 (D): CA 51.371 51.371 52.799 -1.428 RESID 16 (D): CB 40.752 40.752 41.602 -0.850 RESID 16 (D): H 8.619 8.619 8.441 0.178 RESID 17 (S): N 114.309 114.309 114.183 0.126 RESID 17 (S): HA 4.196 4.196 4.297 -0.101 RESID 17 (S): CA 59.950 59.950 60.506 -0.556 RESID 17 (S): CB 61.825 61.825 63.531 -1.706 RESID 17 (S): H 8.624 8.624 8.288 0.336 RESID 18 (S): N 117.903 117.903 116.110 1.793 RESID 18 (S): HA 4.597 4.597 4.436 0.161 RESID 18 (S): CA 57.732 57.732 59.272 -1.540 RESID 18 (S): CB 63.470 63.470 64.311 -0.841 RESID 18 (S): H 8.385 8.385 7.644 0.741 RESID 19 (G): N 109.883 109.883 109.616 0.267 RESID 19 (G): CA 44.171 44.171 44.940 -0.769 RESID 19 (G): H 8.214 8.214 8.186 0.028 RESID 20 (C): N 122.167 122.167 119.034 3.133 RESID 20 (C): HA 4.488 4.488 4.672 -0.184 RESID 20 (C): CA 58.037 58.037 57.352 0.685 RESID 20 (C): CB 26.685 26.685 28.374 -1.689 RESID 20 (C): H 8.286 8.286 8.314 -0.028 RESID 21 (T): N 119.387 119.387 114.919 4.468 RESID 21 (T): HA 4.764 4.764 3.987 0.777 RESID 21 (T): CA 61.953 61.953 63.871 -1.918 RESID 21 (T): CB 68.795 68.795 67.558 1.237 RESID 21 (T): H 8.626 8.626 7.952 0.674 RESID 22 (T): N 116.611 116.611 116.644 -0.033 RESID 22 (T): HA 4.513 4.513 4.704 -0.191 RESID 22 (T): CA 58.918 58.918 59.907 -0.990 RESID 22 (T): CB 71.128 71.128 71.221 -0.093 RESID 22 (T): H 8.343 8.343 7.962 0.381 RESID 23 (L): N 122.893 122.893 124.160 -1.267 RESID 23 (L): HA 4.932 4.932 4.911 0.021 RESID 23 (L): CA 52.487 52.487 54.099 -1.612 RESID 23 (L): CB 42.265 42.265 44.538 -2.272 RESID 23 (L): H 9.157 9.157 8.674 0.483 RESID 24 (S): N 116.771 116.771 114.452 2.319 RESID 24 (S): HA 5.173 5.173 4.770 0.403 RESID 24 (S): CA 55.247 55.247 56.617 -1.370 RESID 24 (S): CB 64.841 64.841 65.100 -0.259 RESID 24 (S): H 8.656 8.656 7.911 0.745 RESID 25 (I): N 122.747 122.747 123.759 -1.012 RESID 25 (I): HA 4.031 4.031 4.555 -0.524 RESID 25 (I): CA 61.270 61.270 59.300 1.970 RESID 25 (I): CB 34.649 34.649 37.504 -2.854 RESID 25 (I): H 9.023 9.023 8.194 0.829 RESID 26 (Q): N 129.779 129.779 124.960 4.819 RESID 26 (Q): HA 4.429 4.429 4.429 -0.000 RESID 26 (Q): CA 54.587 54.587 56.893 -2.306 RESID 26 (Q): CB 30.276 30.276 30.084 0.192 RESID 26 (Q): H 9.093 9.093 8.605 0.488 RESID 27 (E): N 118.722 118.722 117.772 0.950 RESID 27 (E): CA 54.964 54.964 54.599 0.365 RESID 27 (E): CB 33.022 33.022 33.314 -0.292 RESID 27 (E): H 7.479 7.479 7.950 -0.471 RESID 28 (V): HA 4.443 4.443 4.427 0.016 RESID 28 (V): CA 61.155 61.155 61.638 -0.483 RESID 28 (V): CB 33.680 33.680 32.844 0.836 RESID 29 (T): N 124.459 124.459 118.992 5.467 RESID 29 (T): HA 4.183 4.183 4.565 -0.382 RESID 29 (T): CA 62.474 62.474 63.028 -0.554 RESID 29 (T): CB 68.811 68.811 68.794 0.017 RESID 29 (T): H 8.009 8.009 8.673 -0.664 RESID 30 (Q): N 130.053 130.053 119.297 10.756 RESID 30 (Q): HA 3.522 3.522 4.461 -0.939 RESID 30 (Q): CA 58.886 58.886 56.912 1.974 RESID 30 (Q): CB 27.305 27.305 28.503 -1.198 RESID 30 (Q): H 9.321 9.321 8.408 0.913 RESID 31 (T): N 111.234 111.234 107.785 3.449 RESID 31 (T): HA 5.509 5.509 4.478 1.031 RESID 31 (T): CA 58.798 58.798 61.029 -2.231 RESID 31 (T): CB 71.374 71.374 69.360 2.014 RESID 31 (T): H 7.630 7.630 7.743 -0.113 RESID 32 (Y): N 121.998 121.998 121.605 0.393 RESID 32 (Y): HA 4.803 4.803 4.673 0.130 RESID 32 (Y): CA 54.799 54.799 58.166 -3.367 RESID 32 (Y): CB 39.718 39.718 41.815 -2.097 RESID 32 (Y): H 9.359 9.359 7.469 1.890 RESID 33 (T): N 114.039 114.039 116.523 -2.484 RESID 33 (T): HA 4.390 4.390 4.667 -0.277 RESID 33 (T): CA 59.896 59.896 61.659 -1.763 RESID 33 (T): CB 69.135 69.135 72.284 -3.149 RESID 33 (T): H 7.985 7.985 8.098 -0.113 RESID 34 (G): N 113.445 113.445 110.805 2.640 RESID 34 (G): CA 44.072 44.072 45.585 -1.513 RESID 34 (G): H 8.698 8.698 8.610 0.088 RESID 35 (S): N 113.837 113.837 116.947 -3.110 RESID 35 (S): HA 4.264 4.264 4.611 -0.347 RESID 35 (S): CA 57.651 57.651 57.802 -0.151 RESID 35 (S): CB 63.056 63.056 64.369 -1.313 RESID 35 (S): H 8.039 8.039 7.940 0.099 RESID 36 (N): N 119.749 119.749 121.107 -1.358 RESID 36 (N): HA 4.584 4.584 4.435 0.149 RESID 36 (N): CA 52.781 52.781 54.416 -1.635 RESID 36 (N): CB 37.186 37.186 38.002 -0.816 RESID 36 (N): H 8.767 8.767 9.006 -0.239 RESID 37 (G): N 110.628 110.628 102.613 8.015 RESID 37 (G): CA 44.585 44.585 45.292 -0.707 RESID 37 (G): H 8.496 8.496 7.735 0.761 RESID 38 (G): N 108.654 108.654 109.962 -1.308 RESID 38 (G): CA 44.100 44.100 45.396 -1.296 RESID 38 (G): H 7.955 7.955 8.219 -0.264 RESID 39 (A): N 123.326 123.326 125.606 -2.280 RESID 39 (A): HA 4.211 4.211 4.314 -0.103 RESID 39 (A): CA 50.838 50.838 51.733 -0.895 RESID 39 (A): CB 18.729 18.729 20.393 -1.664 RESID 39 (A): H 8.028 8.028 7.302 0.726 RESID 40 (D): N 119.573 119.573 119.614 -0.041 RESID 40 (D): HA 4.387 4.387 4.380 0.007 RESID 40 (D): CA 53.994 53.994 54.291 -0.297 RESID 40 (D): CB 39.627 39.627 40.388 -0.761 RESID 40 (D): H 8.261 8.261 8.155 0.106 RESID 41 (L): N 123.899 123.899 123.257 0.642 RESID 41 (L): HA 4.442 4.442 4.431 0.011 RESID 41 (L): CA 52.221 52.221 54.415 -2.194 RESID 41 (L): CB 43.009 43.009 45.793 -2.784 RESID 41 (L): H 8.663 8.663 8.004 0.659 RESID 42 (M): N 119.684 119.684 119.308 0.376 RESID 42 (M): HA 4.730 4.730 4.731 -0.001 RESID 42 (M): CA 54.695 54.695 54.926 -0.231 RESID 42 (M): CB 32.194 32.194 33.103 -0.909 RESID 42 (M): H 8.553 8.553 8.096 0.457 RESID 43 (G): N 113.052 113.052 113.705 -0.653 RESID 43 (G): CA 43.378 43.378 46.321 -2.943 RESID 43 (G): H 8.618 8.618 8.633 -0.015 RESID 44 (P): HA 4.720 4.720 4.434 0.286 RESID 44 (P): CA 61.231 61.231 65.027 -3.796 RESID 44 (P): CB 31.953 31.953 31.441 0.512 RESID 45 (A): N 120.693 120.693 122.072 -1.379 RESID 45 (A): HA 3.984 3.984 4.133 -0.149 RESID 45 (A): CA 53.804 53.804 55.078 -1.274 RESID 45 (A): CB 17.967 17.967 18.017 -0.050 RESID 45 (A): H 7.524 7.524 8.242 -0.718 RESID 46 (F): N 122.306 122.306 118.053 4.253 RESID 46 (F): HA 3.962 3.962 4.228 -0.266 RESID 46 (F): CA 60.326 60.326 59.635 0.691 RESID 46 (F): CB 38.620 38.620 39.072 -0.452 RESID 46 (F): H 8.603 8.603 8.170 0.433 RESID 47 (A): N 123.253 123.253 121.232 2.021 RESID 47 (A): HA 4.088 4.088 4.123 -0.035 RESID 47 (A): CA 53.951 53.951 54.298 -0.347 RESID 47 (A): CB 17.647 17.647 18.276 -0.629 RESID 47 (A): H 9.199 9.199 7.716 1.483 RESID 48 (A): N 117.571 117.571 119.396 -1.825 RESID 48 (A): HA 4.303 4.303 4.215 0.088 RESID 48 (A): CA 51.687 51.687 52.193 -0.506 RESID 48 (A): CB 18.772 18.772 19.924 -1.152 RESID 48 (A): H 7.262 7.262 7.605 -0.343 RESID 49 (G): N 103.229 103.229 105.209 -1.980 RESID 49 (G): CA 43.619 43.619 44.567 -0.948 RESID 49 (G): H 7.461 7.461 7.616 -0.155 RESID 50 (L): N 120.470 120.470 123.278 -2.808 RESID 50 (L): HA 3.518 3.518 4.154 -0.636 RESID 50 (L): CA 54.412 54.412 55.415 -1.003 RESID 50 (L): CB 40.955 40.955 40.494 0.461 RESID 50 (L): H 7.224 7.224 8.132 -0.908 RESID 51 (R): N 119.645 119.645 124.247 -4.602 RESID 51 (R): CA 52.491 52.491 54.456 -1.965 RESID 51 (R): CB 33.816 33.816 34.330 -0.514 RESID 51 (R): H 8.678 8.678 8.108 0.570 RESID 52 (V): N 119.995 119.995 120.024 -0.029 RESID 52 (V): HA 3.223 3.223 3.722 -0.499 RESID 52 (V): CA 64.218 64.218 63.432 0.786 RESID 52 (V): CB 30.149 30.149 31.440 -1.291 RESID 52 (V): H 8.482 8.482 8.500 -0.018 RESID 53 (G): N 117.052 117.052 115.835 1.217 RESID 53 (G): CA 43.425 43.425 44.803 -1.378 RESID 53 (G): H 9.122 9.122 9.087 0.035 RESID 54 (D): N 124.203 124.203 124.295 -0.092 RESID 54 (D): HA 4.833 4.833 4.665 0.168 RESID 54 (D): CA 54.734 54.734 55.571 -0.837 RESID 54 (D): CB 40.279 40.279 41.595 -1.316 RESID 54 (D): H 7.848 7.848 7.754 0.094 RESID 55 (Q): N 121.703 121.703 119.129 2.574 RESID 55 (Q): HA 4.867 4.867 4.619 0.248 RESID 55 (Q): CA 53.526 53.526 55.494 -1.968 RESID 55 (Q): CB 29.032 29.032 31.388 -2.356 RESID 55 (Q): H 9.158 9.158 8.087 1.071 RESID 56 (L): N 124.733 124.733 122.549 2.184 RESID 56 (L): HA 4.187 4.187 4.706 -0.519 RESID 56 (L): CA 55.195 55.195 53.903 1.292 RESID 56 (L): CB 42.013 42.013 42.841 -0.828 RESID 56 (L): H 8.770 8.770 8.447 0.323 RESID 57 (V): N 123.383 123.383 120.335 3.048 RESID 57 (V): HA 4.308 4.308 4.324 -0.016 RESID 57 (V): CA 63.143 63.143 61.915 1.228 RESID 57 (V): CB 32.635 32.635 33.503 -0.868 RESID 57 (V): H 8.889 8.889 8.188 0.701 RESID 58 (R): N 118.094 118.094 117.876 0.218 RESID 58 (R): HA 5.338 5.338 3.850 1.488 RESID 58 (R): CA 54.212 54.212 57.369 -3.157 RESID 58 (R): CB 34.613 34.613 28.186 6.427 RESID 58 (R): H 8.531 8.531 7.642 0.889 RESID 59 (F): N 123.332 123.332 116.556 6.776 RESID 59 (F): HA 4.935 4.935 4.646 0.289 RESID 59 (F): CA 56.856 56.856 55.990 0.866 RESID 59 (F): CB 42.971 42.971 42.333 0.638 RESID 59 (F): H 9.295 9.295 7.645 1.650 RESID 60 (A): N 127.537 127.537 125.373 2.164 RESID 60 (A): HA 3.587 3.587 4.397 -0.810 RESID 60 (A): CA 52.374 52.374 52.764 -0.390 RESID 60 (A): CB 15.473 15.473 18.489 -3.016 RESID 60 (A): H 8.356 8.356 8.778 -0.422 RESID 61 (G): N 103.058 103.058 112.525 -9.467 RESID 61 (G): CA 43.787 43.787 44.320 -0.533 RESID 61 (G): H 9.178 9.178 7.864 1.314 RESID 62 (Y): N 120.218 120.218 116.808 3.410 RESID 62 (Y): HA 4.630 4.630 4.134 0.496 RESID 62 (Y): CA 56.577 56.577 58.412 -1.835 RESID 62 (Y): CB 38.892 38.892 35.325 3.567 RESID 62 (Y): H 7.888 7.888 7.699 0.189 RESID 63 (T): N 120.933 120.933 111.752 9.181 RESID 63 (T): HA 4.479 4.479 4.992 -0.513 RESID 63 (T): CA 62.851 62.851 60.319 2.532 RESID 63 (T): CB 67.848 67.848 72.054 -4.206 RESID 63 (T): H 9.108 9.108 7.597 1.511 RESID 64 (V): N 121.039 121.039 124.562 -3.523 RESID 64 (V): HA 4.599 4.599 4.739 -0.140 RESID 64 (V): CA 58.867 58.867 59.720 -0.853 RESID 64 (V): CB 33.004 33.004 35.359 -2.355 RESID 64 (V): H 7.782 7.782 8.334 -0.552 RESID 65 (T): N 114.373 114.373 119.007 -4.634 RESID 65 (T): HA 4.452 4.452 4.447 0.005 RESID 65 (T): CA 60.536 60.536 63.831 -3.295 RESID 65 (T): CB 69.037 69.037 69.310 -0.273 RESID 65 (T): H 9.053 9.053 8.519 0.534 RESID 66 (E): N 115.766 115.766 119.252 -3.486 RESID 66 (E): HA 4.563 4.563 4.395 0.168 RESID 66 (E): CA 53.387 53.387 55.928 -2.541 RESID 66 (E): CB 31.565 31.565 30.385 1.180 RESID 66 (E): H 7.345 7.345 7.975 -0.630 RESID 67 (L): N 124.674 124.674 118.071 6.603 RESID 67 (L): HA 3.934 3.934 4.448 -0.514 RESID 67 (L): CA 57.535 57.535 57.777 -0.242 RESID 67 (L): CB 41.053 41.053 40.694 0.359 RESID 67 (L): H 8.906 8.906 8.509 0.397 RESID 68 (A): N 120.493 120.493 121.043 -0.550 RESID 68 (A): HA 4.136 4.136 4.095 0.041 RESID 68 (A): CA 54.674 54.674 54.889 -0.215 RESID 68 (A): CB 16.521 16.521 17.989 -1.468 RESID 68 (A): H 9.022 9.022 8.402 0.620 RESID 69 (A): N 119.695 119.695 121.209 -1.514 RESID 69 (A): HA 4.162 4.162 4.247 -0.085 RESID 69 (A): CA 54.020 54.020 54.511 -0.491 RESID 69 (A): CB 17.663 17.663 18.867 -1.204 RESID 69 (A): H 7.258 7.258 7.639 -0.381 RESID 70 (F): N 119.274 119.274 118.856 0.418 RESID 70 (F): HA 3.959 3.959 4.086 -0.127 RESID 70 (F): CA 60.960 60.960 60.376 0.584 RESID 70 (F): CB 38.432 38.432 39.576 -1.144 RESID 70 (F): H 7.769 7.769 8.051 -0.282 RESID 71 (N): N 117.363 117.363 117.702 -0.339 RESID 71 (N): HA 4.102 4.102 4.240 -0.138 RESID 71 (N): CA 54.697 54.697 57.172 -2.475 RESID 71 (N): CB 36.073 36.073 38.617 -2.544 RESID 71 (N): H 8.801 8.801 8.166 0.635 RESID 72 (T): N 119.746 119.746 112.556 7.190 RESID 72 (T): HA 4.220 4.220 4.100 0.120 RESID 72 (T): CA 65.927 65.927 65.223 0.704 RESID 72 (T): CB 67.600 67.600 68.372 -0.772 RESID 72 (T): H 8.109 8.109 7.615 0.494 RESID 73 (V): N 123.156 123.156 121.717 1.439 RESID 73 (V): HA 3.455 3.455 3.623 -0.168 RESID 73 (V): CA 66.156 66.156 65.467 0.689 RESID 73 (V): CB 30.336 30.336 30.683 -0.346 RESID 73 (V): H 7.744 7.744 7.285 0.459 RESID 74 (V): N 120.420 120.420 119.742 0.678 RESID 74 (V): HA 3.366 3.366 3.298 0.068 RESID 74 (V): CA 65.598 65.598 66.546 -0.948 RESID 74 (V): CB 30.485 30.485 30.131 0.354 RESID 74 (V): H 8.154 8.154 8.102 0.052 RESID 75 (A): N 120.206 120.206 121.872 -1.666 RESID 75 (A): HA 3.995 3.995 3.989 0.006 RESID 75 (A): CA 53.999 53.999 54.971 -0.972 RESID 75 (A): CB 16.964 16.964 18.650 -1.686 RESID 75 (A): H 7.788 7.788 7.371 0.417 RESID 76 (R): N 114.701 114.701 114.607 0.094 RESID 76 (R): HA 4.085 4.085 4.203 -0.118 RESID 76 (R): CA 56.982 56.982 57.869 -0.887 RESID 76 (R): CB 30.684 30.684 29.797 0.887 RESID 76 (R): H 7.705 7.705 7.646 0.059 RESID 77 (H): N 112.695 112.695 117.483 -4.788 RESID 77 (H): HA 4.810 4.810 4.462 0.348 RESID 77 (H): CA 56.161 56.161 57.271 -1.110 RESID 77 (H): CB 31.033 31.033 30.505 0.528 RESID 77 (H): H 8.123 8.123 8.031 0.092 RESID 78 (V): N 119.219 119.219 118.149 1.070 RESID 78 (V): HA 3.893 3.893 3.877 0.016 RESID 78 (V): CA 63.565 63.565 63.630 -0.065 RESID 78 (V): CB 29.128 29.128 30.904 -1.776 RESID 78 (V): H 8.034 8.034 8.022 0.012 RESID 79 (R): N 126.908 126.908 124.354 2.554 RESID 79 (R): CA 51.361 51.361 52.496 -1.135 RESID 79 (R): CB 30.191 30.191 33.691 -3.501 RESID 79 (R): H 7.023 7.023 7.767 -0.744 RESID 80 (P): HA 4.025 4.025 4.496 -0.471 RESID 80 (P): CA 63.570 63.570 63.586 -0.015 RESID 80 (P): CB 31.212 31.212 30.609 0.603 RESID 81 (S): N 115.039 115.039 115.086 -0.047 RESID 81 (S): HA 4.047 4.047 3.952 0.095 RESID 81 (S): CA 60.713 60.713 59.294 1.419 RESID 81 (S): H 8.210 8.210 8.326 -0.116 RESID 82 (A): N 123.546 123.546 122.996 0.550 RESID 82 (A): HA 4.346 4.346 4.638 -0.292 RESID 82 (A): CA 51.506 51.506 50.869 0.637 RESID 82 (A): CB 19.095 19.095 21.030 -1.935 RESID 82 (A): H 7.770 7.770 7.308 0.462 RESID 83 (S): N 116.753 116.753 118.456 -1.703 RESID 83 (S): HA 5.129 5.129 5.290 -0.161 RESID 83 (S): CA 56.582 56.582 57.030 -0.448 RESID 83 (S): CB 62.554 62.554 64.468 -1.914 RESID 83 (S): H 8.524 8.524 8.476 0.048 RESID 84 (I): N 126.985 126.985 117.405 9.580 RESID 84 (I): CA 54.786 54.786 57.194 -2.409 RESID 84 (I): CB 38.424 38.424 38.692 -0.268 RESID 84 (I): H 9.599 9.599 8.331 1.268 RESID 85 (P): HA 4.945 4.945 4.475 0.470 RESID 85 (P): CA 61.554 61.554 62.845 -1.291 RESID 85 (P): CB 31.427 31.427 31.948 -0.521 RESID 86 (V): N 123.811 123.811 125.210 -1.399 RESID 86 (V): HA 4.849 4.849 4.359 0.490 RESID 86 (V): CA 59.773 59.773 61.031 -1.258 RESID 86 (V): CB 34.644 34.644 35.479 -0.835 RESID 86 (V): H 9.033 9.033 8.177 0.856 RESID 87 (V): N 127.839 127.839 126.113 1.726 RESID 87 (V): HA 4.972 4.972 4.529 0.443 RESID 87 (V): CA 60.693 60.693 60.428 0.265 RESID 87 (V): CB 32.418 32.418 33.194 -0.776 RESID 87 (V): H 9.132 9.132 8.530 0.602 RESID 88 (F): N 127.301 127.301 126.519 0.782 RESID 88 (F): HA 5.618 5.618 5.387 0.231 RESID 88 (F): CA 54.211 54.211 54.961 -0.750 RESID 88 (F): CB 41.002 41.002 42.434 -1.433 RESID 88 (F): H 9.248 9.248 8.086 1.162 RESID 89 (S): N 113.734 113.734 114.600 -0.866 RESID 89 (S): HA 5.336 5.336 4.895 0.441 RESID 89 (S): CA 54.452 54.452 56.741 -2.289 RESID 89 (S): CB 64.474 64.474 66.264 -1.790 RESID 89 (S): H 9.689 9.689 8.174 1.515 RESID 90 (R): N 128.114 128.114 125.239 2.875 RESID 90 (R): HA 4.747 4.747 4.451 0.296 RESID 90 (R): CA 54.122 54.122 55.608 -1.486 RESID 90 (R): CB 32.336 32.336 30.826 1.510 RESID 90 (R): H 8.561 8.561 8.105 0.456 RESID 91 (D): N 129.790 129.790 121.367 8.423 RESID 91 (D): HA 4.269 4.269 4.370 -0.101 RESID 91 (D): CA 54.501 54.501 55.321 -0.820 RESID 91 (D): CB 39.081 39.081 38.986 0.095 RESID 91 (D): H 9.461 9.461 8.726 0.735 RESID 92 (G): N 102.404 102.404 102.753 -0.349 RESID 92 (G): CA 44.305 44.305 45.107 -0.802 RESID 92 (G): H 8.391 8.391 8.280 0.111 RESID 93 (V): N 123.090 123.090 119.963 3.127 RESID 93 (V): HA 4.002 4.002 4.056 -0.054 RESID 93 (V): CA 61.266 61.266 61.232 0.034 RESID 93 (V): CB 31.818 31.818 33.764 -1.946 RESID 93 (V): H 7.682 7.682 7.545 0.137 RESID 94 (V): N 128.414 128.414 125.606 2.808 RESID 94 (V): HA 4.134 4.134 3.733 0.401 RESID 94 (V): CA 62.340 62.340 61.653 0.687 RESID 94 (V): CB 30.116 30.116 32.006 -1.890 RESID 94 (V): H 8.400 8.400 8.117 0.283 RESID 95 (M): N 129.196 129.196 128.980 0.216 RESID 95 (M): HA 4.352 4.352 4.706 -0.354 RESID 95 (M): CA 53.674 53.674 54.058 -0.384 RESID 95 (M): CB 36.104 36.104 36.610 -0.506 RESID 95 (M): H 9.100 9.100 7.980 1.120 RESID 96 (S): N 111.540 111.540 117.808 -6.268 RESID 96 (S): HA 5.469 5.469 5.086 0.383 RESID 96 (S): CA 55.830 55.830 57.230 -1.400 RESID 96 (S): CB 65.471 65.471 65.328 0.143 RESID 96 (S): H 8.004 8.004 8.336 -0.332 RESID 97 (A): N 124.079 124.079 128.820 -4.741 RESID 97 (A): HA 4.788 4.788 4.794 -0.006 RESID 97 (A): CA 50.399 50.399 51.961 -1.562 RESID 97 (A): CB 22.544 22.544 22.143 0.401 RESID 97 (A): H 9.145 9.145 8.435 0.710 RESID 98 (T): N 117.342 117.342 118.176 -0.834 RESID 98 (T): HA 4.823 4.823 4.309 0.514 RESID 98 (T): CA 61.053 61.053 62.991 -1.938 RESID 98 (T): CB 69.913 69.913 69.174 0.739 RESID 98 (T): H 8.754 8.754 8.365 0.389 RESID 99 (I): N 125.689 125.689 128.415 -2.726 RESID 99 (I): HA 4.111 4.111 4.359 -0.248 RESID 99 (I): CA 59.369 59.369 58.629 0.740 RESID 99 (I): CB 39.691 39.691 38.232 1.459 RESID 99 (I): H 8.868 8.868 8.047 0.821 RESID 100 (V): N 129.871 129.871 121.920 7.951 RESID 100 (V): HA 4.666 4.666 4.357 0.309 RESID 100 (V): CA 60.867 60.867 60.849 0.018 RESID 100 (V): CB 29.610 29.610 32.322 -2.712 RESID 100 (V): H 8.818 8.818 8.333 0.485 RESID 101 (V): N 128.299 128.299 126.609 1.690 RESID 101 (V): HA 3.369 3.369 4.297 -0.928 RESID 101 (V): CA 64.327 64.327 61.284 3.043 RESID 101 (V): CB 30.974 30.974 33.460 -2.486 RESID 101 (V): H 8.795 8.795 7.683 1.113 RESID 102 (G): N 115.466 115.466 113.355 2.111 RESID 102 (G): CA 43.680 43.680 43.883 -0.202 RESID 102 (G): H 8.393 8.393 8.720 -0.327 RESID 103 (E): N 119.459 119.459 126.113 -6.654 RESID 103 (E): HA 4.955 4.955 4.306 0.649 RESID 103 (E): CA 54.746 54.746 58.381 -3.635 RESID 103 (E): CB 32.201 32.201 30.395 1.806 RESID 103 (E): H 8.386 8.386 8.069 0.317 RESID 104 (L): N 123.881 123.881 119.583 4.298 RESID 104 (L): HA 4.700 4.700 4.488 0.212 RESID 104 (L): CA 52.567 52.567 53.119 -0.552 RESID 104 (L): CB 44.058 44.058 39.850 4.208 RESID 104 (L): H 8.735 8.735 7.936 0.799 N HA C CA CB H RESID 3 (T): -1.429 0.297 ----- -1.013 -0.125 -0.420 RESID 4 (R): -1.976 ----- ----- ----- ----- 0.196 RESID 5 (P): ----- -0.070 ----- 1.525 1.005 ----- RESID 6 (Y): -2.419 -0.038 ----- -1.265 -0.862 -0.581 RESID 7 (L): 6.109 ----- ----- ----- -0.064 0.727 RESID 8 (G): ----- ----- ----- 0.636 ----- ----- RESID 9 (F): -2.397 0.577 ----- -0.933 -1.214 -0.298 RESID 10 (R): -2.626 0.117 ----- -1.547 1.071 -0.280 RESID 11 (V): -4.154 0.272 ----- -2.413 -1.836 0.225 RESID 12 (A): -9.509 -0.224 ----- -1.360 0.774 0.691 RESID 13 (V): -3.597 0.504 ----- -0.817 -0.263 -0.036 RESID 14 (G): 1.156 ----- ----- -1.653 ----- 0.961 RESID 15 (R): -0.819 0.401 ----- -1.229 0.261 -0.011 RESID 16 (D): 3.268 0.017 ----- -1.428 -0.850 0.178 RESID 17 (S): 0.126 -0.101 ----- -0.556 -1.706 0.336 RESID 18 (S): 1.793 0.161 ----- -1.540 -0.841 0.741 RESID 19 (G): 0.267 ----- ----- -0.769 ----- 0.028 RESID 20 (C): 3.133 -0.184 ----- 0.685 -1.689 -0.028 RESID 21 (T): 4.468 0.777 ----- -1.918 1.237 0.674 RESID 22 (T): -0.033 -0.191 ----- -0.990 -0.093 0.381 RESID 23 (L): -1.267 0.021 ----- -1.612 -2.272 0.483 RESID 24 (S): 2.319 0.403 ----- -1.370 -0.259 0.745 RESID 25 (I): -1.012 -0.524 ----- 1.970 -2.854 0.829 RESID 26 (Q): 4.819 -0.000 ----- -2.306 0.192 0.488 RESID 27 (E): 0.950 ----- ----- 0.365 -0.292 -0.471 RESID 28 (V): ----- 0.016 ----- -0.483 0.836 ----- RESID 29 (T): 5.467 -0.382 ----- -0.554 0.017 -0.664 RESID 30 (Q): 10.756 -0.939 ----- 1.974 -1.198 0.913 RESID 31 (T): 3.449 1.031 ----- -2.231 2.014 -0.113 RESID 32 (Y): 0.393 0.130 ----- -3.367 -2.097 1.890 RESID 33 (T): -2.484 -0.277 ----- -1.763 -3.149 -0.113 RESID 34 (G): 2.640 ----- ----- -1.513 ----- 0.088 RESID 35 (S): -3.110 -0.347 ----- -0.151 -1.313 0.099 RESID 36 (N): -1.358 0.149 ----- -1.635 -0.816 -0.239 RESID 37 (G): 8.015 ----- ----- -0.707 ----- 0.761 RESID 38 (G): -1.308 ----- ----- -1.296 ----- -0.264 RESID 39 (A): -2.280 -0.103 ----- -0.895 -1.664 0.726 RESID 40 (D): -0.041 0.007 ----- -0.297 -0.761 0.106 RESID 41 (L): 0.642 0.011 ----- -2.194 -2.784 0.659 RESID 42 (M): 0.376 -0.001 ----- -0.231 -0.909 0.457 RESID 43 (G): -0.653 ----- ----- -2.943 ----- -0.015 RESID 44 (P): ----- 0.286 ----- -3.796 0.512 ----- RESID 45 (A): -1.379 -0.149 ----- -1.274 -0.050 -0.718 RESID 46 (F): 4.253 -0.266 ----- 0.691 -0.452 0.433 RESID 47 (A): 2.021 -0.035 ----- -0.347 -0.629 1.483 RESID 48 (A): -1.825 0.088 ----- -0.506 -1.152 -0.343 RESID 49 (G): -1.980 ----- ----- -0.948 ----- -0.155 RESID 50 (L): -2.808 -0.636 ----- -1.003 0.461 -0.908 RESID 51 (R): -4.602 ----- ----- -1.965 -0.514 0.570 RESID 52 (V): -0.029 -0.499 ----- 0.786 -1.291 -0.018 RESID 53 (G): 1.217 ----- ----- -1.378 ----- 0.035 RESID 54 (D): -0.092 0.168 ----- -0.837 -1.316 0.094 RESID 55 (Q): 2.574 0.248 ----- -1.968 -2.356 1.071 RESID 56 (L): 2.184 -0.519 ----- 1.292 -0.828 0.323 RESID 57 (V): 3.048 -0.016 ----- 1.228 -0.868 0.701 RESID 58 (R): 0.218 1.488 ----- -3.157 6.427 0.889 RESID 59 (F): 6.776 0.289 ----- 0.866 0.638 1.650 RESID 60 (A): 2.164 -0.810 ----- -0.390 -3.016 -0.422 RESID 61 (G): -9.467 ----- ----- -0.533 ----- 1.314 RESID 62 (Y): 3.410 0.496 ----- -1.835 3.567 0.189 RESID 63 (T): 9.181 -0.513 ----- 2.532 -4.206 1.511 RESID 64 (V): -3.523 -0.140 ----- -0.853 -2.355 -0.552 RESID 65 (T): -4.634 0.005 ----- -3.295 -0.273 0.534 RESID 66 (E): -3.486 0.168 ----- -2.541 1.180 -0.630 RESID 67 (L): 6.603 -0.514 ----- -0.242 0.359 0.397 RESID 68 (A): -0.550 0.041 ----- -0.215 -1.468 0.620 RESID 69 (A): -1.514 -0.085 ----- -0.491 -1.204 -0.381 RESID 70 (F): 0.418 -0.127 ----- 0.584 -1.144 -0.282 RESID 71 (N): -0.339 -0.138 ----- -2.475 -2.544 0.635 RESID 72 (T): 7.190 0.120 ----- 0.704 -0.772 0.494 RESID 73 (V): 1.439 -0.168 ----- 0.689 -0.346 0.459 RESID 74 (V): 0.678 0.068 ----- -0.948 0.354 0.052 RESID 75 (A): -1.666 0.006 ----- -0.972 -1.686 0.417 RESID 76 (R): 0.094 -0.118 ----- -0.887 0.887 0.059 RESID 77 (H): -4.788 0.348 ----- -1.110 0.528 0.092 RESID 78 (V): 1.070 0.016 ----- -0.065 -1.776 0.012 RESID 79 (R): 2.554 ----- ----- -1.135 -3.501 -0.744 RESID 80 (P): ----- -0.471 ----- -0.015 0.603 ----- RESID 81 (S): -0.047 0.095 ----- 1.419 ----- -0.116 RESID 82 (A): 0.550 -0.292 ----- 0.637 -1.935 0.462 RESID 83 (S): -1.703 -0.161 ----- -0.448 -1.914 0.048 RESID 84 (I): 9.580 ----- ----- -2.409 -0.268 1.268 RESID 85 (P): ----- 0.470 ----- -1.291 -0.521 ----- RESID 86 (V): -1.399 0.490 ----- -1.258 -0.835 0.856 RESID 87 (V): 1.726 0.443 ----- 0.265 -0.776 0.602 RESID 88 (F): 0.782 0.231 ----- -0.750 -1.433 1.162 RESID 89 (S): -0.866 0.441 ----- -2.289 -1.790 1.515 RESID 90 (R): 2.875 0.296 ----- -1.486 1.510 0.456 RESID 91 (D): 8.423 -0.101 ----- -0.820 0.095 0.735 RESID 92 (G): -0.349 ----- ----- -0.802 ----- 0.111 RESID 93 (V): 3.127 -0.054 ----- 0.034 -1.946 0.137 RESID 94 (V): 2.808 0.401 ----- 0.687 -1.890 0.283 RESID 95 (M): 0.216 -0.354 ----- -0.384 -0.506 1.120 RESID 96 (S): -6.268 0.383 ----- -1.400 0.143 -0.332 RESID 97 (A): -4.741 -0.006 ----- -1.562 0.401 0.710 RESID 98 (T): -0.834 0.514 ----- -1.938 0.739 0.389 RESID 99 (I): -2.726 -0.248 ----- 0.740 1.459 0.821 RESID 100 (V): 7.951 0.309 ----- 0.018 -2.712 0.485 RESID 101 (V): 1.690 -0.928 ----- 3.043 -2.486 1.113 RESID 102 (G): 2.111 ----- ----- -0.202 ----- -0.327 RESID 103 (E): -6.654 0.649 ----- -3.635 1.806 0.317 RESID 104 (L): 4.298 0.212 ----- -0.552 4.208 0.799 DATA CS_STAT_INFO N RMS: 3.828 ppm Count: 97 Average Difference: -0.569 +/- 3.805 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 107 Average Difference: -0.030 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 101 Average Difference: 0.776 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.774 ppm Count: 89 Average Difference: 0.605 +/- 1.677 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 97 Average Difference: -0.320 +/- 0.581 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 115.690 6.921 RESID 2 (L): HA 4.392 4.392 4.883 -0.491 RESID 2 (L): CA 54.332 54.332 54.312 0.020 RESID 2 (L): CB 41.317 41.317 44.021 -2.704 RESID 2 (L): H 8.535 8.535 9.073 -0.538 RESID 3 (T): N 112.475 112.475 113.396 -0.921 RESID 3 (T): HA 4.777 4.777 4.503 0.274 RESID 3 (T): CA 59.259 59.259 60.660 -1.401 RESID 3 (T): CB 70.185 70.185 70.977 -0.792 RESID 3 (T): H 7.903 7.903 8.121 -0.218 RESID 4 (R): N 120.183 120.183 124.004 -3.821 RESID 4 (R): H 8.809 8.809 8.182 0.627 RESID 5 (P): HA 4.372 4.372 4.495 -0.123 RESID 5 (P): CA 65.017 65.017 63.387 1.630 RESID 5 (P): CB 31.588 31.588 30.425 1.163 RESID 6 (Y): N 120.727 120.727 122.395 -1.668 RESID 6 (Y): HA 4.634 4.634 4.636 -0.002 RESID 6 (Y): CA 56.076 56.076 57.415 -1.339 RESID 6 (Y): CB 41.054 41.054 41.668 -0.614 RESID 6 (Y): H 7.530 7.530 8.209 -0.679 RESID 7 (L): N 126.575 126.575 121.714 4.861 RESID 7 (L): CB 42.407 42.407 42.245 0.162 RESID 7 (L): H 8.500 8.500 8.136 0.364 RESID 8 (G): CA 45.707 45.707 44.961 0.746 RESID 9 (F): N 114.612 114.612 116.200 -1.588 RESID 9 (F): HA 5.358 5.358 4.811 0.547 RESID 9 (F): CA 55.262 55.262 56.125 -0.863 RESID 9 (F): CB 39.454 39.454 40.673 -1.219 RESID 9 (F): H 7.102 7.102 7.069 0.033 RESID 10 (R): N 117.800 117.800 120.692 -2.892 RESID 10 (R): HA 4.671 4.671 4.792 -0.121 RESID 10 (R): CA 53.399 53.399 55.087 -1.688 RESID 10 (R): CB 33.815 33.815 32.781 1.034 RESID 10 (R): H 8.206 8.206 8.633 -0.427 RESID 11 (V): N 117.216 117.216 118.294 -1.078 RESID 11 (V): HA 5.167 5.167 5.182 -0.015 RESID 11 (V): CA 58.190 58.190 59.947 -1.757 RESID 11 (V): CB 33.875 33.875 34.264 -0.389 RESID 11 (V): H 8.601 8.601 8.411 0.190 RESID 12 (A): N 123.025 123.025 130.405 -7.380 RESID 12 (A): HA 4.580 4.580 4.829 -0.249 RESID 12 (A): CA 49.543 49.543 50.925 -1.382 RESID 12 (A): CB 21.782 21.782 20.919 0.863 RESID 12 (A): H 8.861 8.861 8.101 0.760 RESID 13 (V): N 121.395 121.395 123.451 -2.056 RESID 13 (V): HA 4.551 4.551 3.985 0.566 RESID 13 (V): CA 61.283 61.283 62.446 -1.163 RESID 13 (V): CB 31.694 31.694 32.393 -0.699 RESID 13 (V): H 8.585 8.585 8.760 -0.175 RESID 14 (G): N 117.546 117.546 115.821 1.725 RESID 14 (G): CA 43.384 43.384 45.540 -2.156 RESID 14 (G): H 8.789 8.789 8.241 0.548 RESID 15 (R): N 120.075 120.075 121.159 -1.084 RESID 15 (R): HA 5.110 5.110 4.767 0.343 RESID 15 (R): CA 53.893 53.893 54.646 -0.753 RESID 15 (R): CB 32.756 32.756 32.427 0.329 RESID 15 (R): H 8.299 8.299 8.363 -0.064 RESID 16 (D): N 123.872 123.872 120.271 3.601 RESID 16 (D): HA 4.745 4.745 4.709 0.036 RESID 16 (D): CA 51.371 51.371 52.951 -1.580 RESID 16 (D): CB 40.752 40.752 41.875 -1.123 RESID 16 (D): H 8.619 8.619 8.449 0.170 RESID 17 (S): N 114.309 114.309 113.693 0.616 RESID 17 (S): HA 4.196 4.196 4.271 -0.075 RESID 17 (S): CA 59.950 59.950 60.216 -0.266 RESID 17 (S): CB 61.825 61.825 63.525 -1.700 RESID 17 (S): H 8.624 8.624 8.292 0.332 RESID 18 (S): N 117.903 117.903 114.918 2.985 RESID 18 (S): HA 4.597 4.597 4.449 0.148 RESID 18 (S): CA 57.732 57.732 58.850 -1.118 RESID 18 (S): CB 63.470 63.470 64.400 -0.930 RESID 18 (S): H 8.385 8.385 7.781 0.604 RESID 19 (G): N 109.883 109.883 109.807 0.076 RESID 19 (G): CA 44.171 44.171 45.101 -0.930 RESID 19 (G): H 8.214 8.214 8.122 0.092 RESID 20 (C): N 122.167 122.167 119.661 2.506 RESID 20 (C): HA 4.488 4.488 4.685 -0.197 RESID 20 (C): CA 58.037 58.037 57.166 0.871 RESID 20 (C): CB 26.685 26.685 28.389 -1.704 RESID 20 (C): H 8.286 8.286 8.235 0.051 RESID 21 (T): N 119.387 119.387 114.766 4.621 RESID 21 (T): HA 4.764 4.764 3.996 0.768 RESID 21 (T): CA 61.953 61.953 63.614 -1.661 RESID 21 (T): CB 68.795 68.795 66.963 1.832 RESID 21 (T): H 8.626 8.626 7.987 0.639 RESID 22 (T): N 116.611 116.611 115.432 1.179 RESID 22 (T): HA 4.513 4.513 4.728 -0.215 RESID 22 (T): CA 58.918 58.918 60.305 -1.387 RESID 22 (T): CB 71.128 71.128 70.748 0.380 RESID 22 (T): H 8.343 8.343 7.795 0.549 RESID 23 (L): N 122.893 122.893 123.879 -0.986 RESID 23 (L): HA 4.932 4.932 4.917 0.015 RESID 23 (L): CA 52.487 52.487 54.152 -1.665 RESID 23 (L): CB 42.265 42.265 44.246 -1.981 RESID 23 (L): H 9.157 9.157 8.641 0.516 RESID 24 (S): N 116.771 116.771 114.007 2.764 RESID 24 (S): HA 5.173 5.173 4.715 0.458 RESID 24 (S): CA 55.247 55.247 56.394 -1.147 RESID 24 (S): CB 64.841 64.841 64.740 0.101 RESID 24 (S): H 8.656 8.656 8.053 0.603 RESID 25 (I): N 122.747 122.747 124.424 -1.677 RESID 25 (I): HA 4.031 4.031 4.865 -0.834 RESID 25 (I): CA 61.270 61.270 59.316 1.954 RESID 25 (I): CB 34.649 34.649 37.802 -3.153 RESID 25 (I): H 9.023 9.023 8.533 0.490 RESID 26 (Q): N 129.779 129.779 125.307 4.472 RESID 26 (Q): HA 4.429 4.429 4.412 0.017 RESID 26 (Q): CA 54.587 54.587 56.603 -2.016 RESID 26 (Q): CB 30.276 30.276 30.320 -0.044 RESID 26 (Q): H 9.093 9.093 8.445 0.648 RESID 27 (E): N 118.722 118.722 117.236 1.486 RESID 27 (E): CA 54.964 54.964 54.420 0.544 RESID 27 (E): CB 33.022 33.022 32.820 0.202 RESID 27 (E): H 7.479 7.479 8.020 -0.541 RESID 28 (V): HA 4.443 4.443 4.373 0.070 RESID 28 (V): CA 61.155 61.155 61.797 -0.642 RESID 28 (V): CB 33.680 33.680 32.694 0.986 RESID 29 (T): N 124.459 124.459 119.211 5.248 RESID 29 (T): HA 4.183 4.183 4.688 -0.505 RESID 29 (T): CA 62.474 62.474 62.164 0.310 RESID 29 (T): CB 68.811 68.811 69.529 -0.718 RESID 29 (T): H 8.009 8.009 8.635 -0.626 RESID 30 (Q): N 130.053 130.053 119.912 10.141 RESID 30 (Q): HA 3.522 3.522 4.333 -0.811 RESID 30 (Q): CA 58.886 58.886 57.540 1.346 RESID 30 (Q): CB 27.305 27.305 28.672 -1.367 RESID 30 (Q): H 9.321 9.321 8.614 0.707 RESID 31 (T): N 111.234 111.234 107.813 3.421 RESID 31 (T): HA 5.509 5.509 4.472 1.037 RESID 31 (T): CA 58.798 58.798 60.879 -2.081 RESID 31 (T): CB 71.374 71.374 69.314 2.061 RESID 31 (T): H 7.630 7.630 7.765 -0.135 RESID 32 (Y): N 121.998 121.998 121.278 0.720 RESID 32 (Y): HA 4.803 4.803 4.700 0.103 RESID 32 (Y): CA 54.799 54.799 58.019 -3.220 RESID 32 (Y): CB 39.718 39.718 41.840 -2.122 RESID 32 (Y): H 9.359 9.359 7.496 1.863 RESID 33 (T): N 114.039 114.039 115.655 -1.616 RESID 33 (T): HA 4.390 4.390 4.635 -0.245 RESID 33 (T): CA 59.896 59.896 61.452 -1.556 RESID 33 (T): CB 69.135 69.135 72.279 -3.144 RESID 33 (T): H 7.985 7.985 8.054 -0.069 RESID 34 (G): N 113.445 113.445 109.362 4.083 RESID 34 (G): CA 44.072 44.072 45.711 -1.639 RESID 34 (G): H 8.698 8.698 8.375 0.323 RESID 35 (S): N 113.837 113.837 117.720 -3.883 RESID 35 (S): HA 4.264 4.264 4.635 -0.371 RESID 35 (S): CA 57.651 57.651 57.941 -0.289 RESID 35 (S): CB 63.056 63.056 64.093 -1.037 RESID 35 (S): H 8.039 8.039 8.047 -0.008 RESID 36 (N): N 119.749 119.749 122.051 -2.302 RESID 36 (N): HA 4.584 4.584 4.416 0.168 RESID 36 (N): CA 52.781 52.781 54.252 -1.471 RESID 36 (N): CB 37.186 37.186 37.915 -0.729 RESID 36 (N): H 8.767 8.767 9.075 -0.308 RESID 37 (G): N 110.628 110.628 102.940 7.688 RESID 37 (G): CA 44.585 44.585 45.408 -0.823 RESID 37 (G): H 8.496 8.496 7.791 0.705 RESID 38 (G): N 108.654 108.654 109.031 -0.377 RESID 38 (G): CA 44.100 44.100 45.155 -1.055 RESID 38 (G): H 7.955 7.955 8.130 -0.175 RESID 39 (A): N 123.326 123.326 124.362 -1.036 RESID 39 (A): HA 4.211 4.211 4.396 -0.185 RESID 39 (A): CA 50.838 50.838 51.870 -1.032 RESID 39 (A): CB 18.729 18.729 20.636 -1.907 RESID 39 (A): H 8.028 8.028 7.827 0.201 RESID 40 (D): N 119.573 119.573 120.327 -0.754 RESID 40 (D): HA 4.387 4.387 4.589 -0.202 RESID 40 (D): CA 53.994 53.994 53.720 0.274 RESID 40 (D): CB 39.627 39.627 40.588 -0.961 RESID 40 (D): H 8.261 8.261 8.206 0.055 RESID 41 (L): N 123.899 123.899 122.279 1.620 RESID 41 (L): HA 4.442 4.442 4.407 0.035 RESID 41 (L): CA 52.221 52.221 54.799 -2.578 RESID 41 (L): CB 43.009 43.009 45.492 -2.483 RESID 41 (L): H 8.663 8.663 7.786 0.877 RESID 42 (M): N 119.684 119.684 117.379 2.305 RESID 42 (M): HA 4.730 4.730 4.736 -0.006 RESID 42 (M): CA 54.695 54.695 55.150 -0.455 RESID 42 (M): CB 32.194 32.194 33.124 -0.930 RESID 42 (M): H 8.553 8.553 8.249 0.304 RESID 43 (G): N 113.052 113.052 110.691 2.361 RESID 43 (G): CA 43.378 43.378 46.514 -3.135 RESID 43 (G): H 8.618 8.618 8.653 -0.035 RESID 44 (P): HA 4.720 4.720 4.392 0.328 RESID 44 (P): CA 61.231 61.231 65.102 -3.871 RESID 44 (P): CB 31.953 31.953 31.488 0.465 RESID 45 (A): N 120.693 120.693 121.853 -1.160 RESID 45 (A): HA 3.984 3.984 4.103 -0.119 RESID 45 (A): CA 53.804 53.804 54.986 -1.182 RESID 45 (A): CB 17.967 17.967 17.936 0.031 RESID 45 (A): H 7.524 7.524 8.444 -0.920 RESID 46 (F): N 122.306 122.306 118.976 3.330 RESID 46 (F): HA 3.962 3.962 4.166 -0.204 RESID 46 (F): CA 60.326 60.326 59.465 0.861 RESID 46 (F): CB 38.620 38.620 39.030 -0.410 RESID 46 (F): H 8.603 8.603 8.131 0.472 RESID 47 (A): N 123.253 123.253 121.026 2.227 RESID 47 (A): HA 4.088 4.088 3.935 0.153 RESID 47 (A): CA 53.951 53.951 54.203 -0.252 RESID 47 (A): CB 17.647 17.647 18.089 -0.442 RESID 47 (A): H 9.199 9.199 7.676 1.523 RESID 48 (A): N 117.571 117.571 119.570 -1.999 RESID 48 (A): HA 4.303 4.303 4.208 0.095 RESID 48 (A): CA 51.687 51.687 52.101 -0.414 RESID 48 (A): CB 18.772 18.772 20.016 -1.244 RESID 48 (A): H 7.262 7.262 7.383 -0.121 RESID 49 (G): N 103.229 103.229 105.993 -2.764 RESID 49 (G): CA 43.619 43.619 44.608 -0.989 RESID 49 (G): H 7.461 7.461 7.741 -0.280 RESID 50 (L): N 120.470 120.470 121.872 -1.402 RESID 50 (L): HA 3.518 3.518 4.101 -0.583 RESID 50 (L): CA 54.412 54.412 55.761 -1.349 RESID 50 (L): CB 40.955 40.955 40.777 0.178 RESID 50 (L): H 7.224 7.224 8.084 -0.860 RESID 51 (R): N 119.645 119.645 124.061 -4.416 RESID 51 (R): CA 52.491 52.491 54.520 -2.029 RESID 51 (R): CB 33.816 33.816 34.299 -0.483 RESID 51 (R): H 8.678 8.678 8.009 0.669 RESID 52 (V): N 119.995 119.995 118.964 1.031 RESID 52 (V): HA 3.223 3.223 4.159 -0.936 RESID 52 (V): CA 64.218 64.218 62.212 2.006 RESID 52 (V): CB 30.149 30.149 30.127 0.022 RESID 52 (V): H 8.482 8.482 8.481 0.001 RESID 53 (G): N 117.052 117.052 115.651 1.401 RESID 53 (G): CA 43.425 43.425 44.711 -1.286 RESID 53 (G): H 9.122 9.122 8.375 0.747 RESID 54 (D): N 124.203 124.203 123.951 0.252 RESID 54 (D): HA 4.833 4.833 4.698 0.135 RESID 54 (D): CA 54.734 54.734 55.670 -0.936 RESID 54 (D): CB 40.279 40.279 41.218 -0.939 RESID 54 (D): H 7.848 7.848 7.775 0.073 RESID 55 (Q): N 121.703 121.703 124.666 -2.963 RESID 55 (Q): HA 4.867 4.867 4.368 0.499 RESID 55 (Q): CA 53.526 53.526 55.653 -2.127 RESID 55 (Q): CB 29.032 29.032 30.125 -1.093 RESID 55 (Q): H 9.158 9.158 8.116 1.042 RESID 56 (L): N 124.733 124.733 122.827 1.906 RESID 56 (L): HA 4.187 4.187 4.492 -0.305 RESID 56 (L): CA 55.195 55.195 54.534 0.661 RESID 56 (L): CB 42.013 42.013 42.605 -0.592 RESID 56 (L): H 8.770 8.770 8.467 0.303 RESID 57 (V): N 123.383 123.383 123.735 -0.352 RESID 57 (V): HA 4.308 4.308 4.307 0.001 RESID 57 (V): CA 63.143 63.143 61.517 1.626 RESID 57 (V): CB 32.635 32.635 33.585 -0.950 RESID 57 (V): H 8.889 8.889 7.838 1.051 RESID 58 (R): N 118.094 118.094 118.969 -0.875 RESID 58 (R): HA 5.338 5.338 3.835 1.503 RESID 58 (R): CA 54.212 54.212 57.253 -3.041 RESID 58 (R): CB 34.613 34.613 28.286 6.327 RESID 58 (R): H 8.531 8.531 7.501 1.030 RESID 59 (F): N 123.332 123.332 116.909 6.423 RESID 59 (F): HA 4.935 4.935 4.627 0.308 RESID 59 (F): CA 56.856 56.856 55.593 1.262 RESID 59 (F): CB 42.971 42.971 42.240 0.731 RESID 59 (F): H 9.295 9.295 7.572 1.723 RESID 60 (A): N 127.537 127.537 125.647 1.890 RESID 60 (A): HA 3.587 3.587 4.265 -0.678 RESID 60 (A): CA 52.374 52.374 52.882 -0.508 RESID 60 (A): CB 15.473 15.473 18.081 -2.608 RESID 60 (A): H 8.356 8.356 8.792 -0.436 RESID 61 (G): N 103.058 103.058 112.857 -9.799 RESID 61 (G): CA 43.787 43.787 44.456 -0.669 RESID 61 (G): H 9.178 9.178 8.100 1.078 RESID 62 (Y): N 120.218 120.218 115.251 4.967 RESID 62 (Y): HA 4.630 4.630 4.156 0.474 RESID 62 (Y): CA 56.577 56.577 58.258 -1.681 RESID 62 (Y): CB 38.892 38.892 35.892 3.000 RESID 62 (Y): H 7.888 7.888 7.563 0.325 RESID 63 (T): N 120.933 120.933 113.763 7.170 RESID 63 (T): HA 4.479 4.479 4.827 -0.348 RESID 63 (T): CA 62.851 62.851 60.846 2.005 RESID 63 (T): CB 67.848 67.848 71.118 -3.270 RESID 63 (T): H 9.108 9.108 7.725 1.383 RESID 64 (V): N 121.039 121.039 126.594 -5.555 RESID 64 (V): HA 4.599 4.599 4.754 -0.155 RESID 64 (V): CA 58.867 58.867 59.402 -0.535 RESID 64 (V): CB 33.004 33.004 35.309 -2.305 RESID 64 (V): H 7.782 7.782 8.068 -0.286 RESID 65 (T): N 114.373 114.373 120.241 -5.868 RESID 65 (T): HA 4.452 4.452 4.393 0.059 RESID 65 (T): CA 60.536 60.536 64.545 -4.009 RESID 65 (T): CB 69.037 69.037 69.351 -0.314 RESID 65 (T): H 9.053 9.053 8.729 0.324 RESID 66 (E): N 115.766 115.766 117.984 -2.218 RESID 66 (E): HA 4.563 4.563 4.518 0.045 RESID 66 (E): CA 53.387 53.387 56.148 -2.760 RESID 66 (E): CB 31.565 31.565 30.315 1.250 RESID 66 (E): H 7.345 7.345 7.761 -0.416 RESID 67 (L): N 124.674 124.674 118.330 6.344 RESID 67 (L): HA 3.934 3.934 4.508 -0.574 RESID 67 (L): CA 57.535 57.535 57.870 -0.335 RESID 67 (L): CB 41.053 41.053 40.566 0.487 RESID 67 (L): H 8.906 8.906 8.577 0.329 RESID 68 (A): N 120.493 120.493 120.982 -0.489 RESID 68 (A): HA 4.136 4.136 4.107 0.029 RESID 68 (A): CA 54.674 54.674 54.953 -0.279 RESID 68 (A): CB 16.521 16.521 17.756 -1.235 RESID 68 (A): H 9.022 9.022 8.457 0.565 RESID 69 (A): N 119.695 119.695 121.456 -1.761 RESID 69 (A): HA 4.162 4.162 4.278 -0.116 RESID 69 (A): CA 54.020 54.020 54.398 -0.378 RESID 69 (A): CB 17.663 17.663 18.685 -1.022 RESID 69 (A): H 7.258 7.258 7.645 -0.387 RESID 70 (F): N 119.274 119.274 119.481 -0.207 RESID 70 (F): HA 3.959 3.959 4.171 -0.212 RESID 70 (F): CA 60.960 60.960 59.865 1.095 RESID 70 (F): CB 38.432 38.432 39.226 -0.794 RESID 70 (F): H 7.769 7.769 8.027 -0.258 RESID 71 (N): N 117.363 117.363 116.940 0.423 RESID 71 (N): HA 4.102 4.102 4.373 -0.271 RESID 71 (N): CA 54.697 54.697 56.887 -2.190 RESID 71 (N): CB 36.073 36.073 38.797 -2.724 RESID 71 (N): H 8.801 8.801 7.959 0.842 RESID 72 (T): N 119.746 119.746 116.004 3.742 RESID 72 (T): HA 4.220 4.220 4.151 0.069 RESID 72 (T): CA 65.927 65.927 66.234 -0.307 RESID 72 (T): CB 67.600 67.600 68.856 -1.256 RESID 72 (T): H 8.109 8.109 7.684 0.425 RESID 73 (V): N 123.156 123.156 120.512 2.644 RESID 73 (V): HA 3.455 3.455 3.823 -0.368 RESID 73 (V): CA 66.156 66.156 65.038 1.118 RESID 73 (V): CB 30.336 30.336 30.203 0.134 RESID 73 (V): H 7.744 7.744 7.545 0.199 RESID 74 (V): N 120.420 120.420 121.314 -0.894 RESID 74 (V): HA 3.366 3.366 3.479 -0.113 RESID 74 (V): CA 65.598 65.598 66.844 -1.246 RESID 74 (V): CB 30.485 30.485 30.859 -0.374 RESID 74 (V): H 8.154 8.154 8.059 0.095 RESID 75 (A): N 120.206 120.206 122.046 -1.840 RESID 75 (A): HA 3.995 3.995 4.010 -0.015 RESID 75 (A): CA 53.999 53.999 54.939 -0.940 RESID 75 (A): CB 16.964 16.964 18.593 -1.629 RESID 75 (A): H 7.788 7.788 7.595 0.193 RESID 76 (R): N 114.701 114.701 115.294 -0.593 RESID 76 (R): HA 4.085 4.085 4.180 -0.095 RESID 76 (R): CA 56.982 56.982 58.100 -1.118 RESID 76 (R): CB 30.684 30.684 30.201 0.483 RESID 76 (R): H 7.705 7.705 7.495 0.210 RESID 77 (H): N 112.695 112.695 119.345 -6.650 RESID 77 (H): HA 4.810 4.810 4.432 0.378 RESID 77 (H): CA 56.161 56.161 57.093 -0.932 RESID 77 (H): CB 31.033 31.033 31.287 -0.254 RESID 77 (H): H 8.123 8.123 7.915 0.208 RESID 78 (V): N 119.219 119.219 117.144 2.075 RESID 78 (V): HA 3.893 3.893 3.658 0.235 RESID 78 (V): CA 63.565 63.565 63.995 -0.430 RESID 78 (V): CB 29.128 29.128 30.109 -0.981 RESID 78 (V): H 8.034 8.034 7.917 0.117 RESID 79 (R): N 126.908 126.908 126.202 0.706 RESID 79 (R): CA 51.361 51.361 52.842 -1.481 RESID 79 (R): CB 30.191 30.191 33.877 -3.686 RESID 79 (R): H 7.023 7.023 8.543 -1.520 RESID 80 (P): HA 4.025 4.025 4.598 -0.573 RESID 80 (P): CA 63.570 63.570 63.392 0.178 RESID 80 (P): CB 31.212 31.212 30.911 0.301 RESID 81 (S): N 115.039 115.039 116.180 -1.141 RESID 81 (S): HA 4.047 4.047 3.983 0.064 RESID 81 (S): CA 60.713 60.713 59.230 1.483 RESID 81 (S): H 8.210 8.210 8.255 -0.045 RESID 82 (A): N 123.546 123.546 123.144 0.402 RESID 82 (A): HA 4.346 4.346 4.660 -0.314 RESID 82 (A): CA 51.506 51.506 51.019 0.487 RESID 82 (A): CB 19.095 19.095 21.192 -2.097 RESID 82 (A): H 7.770 7.770 7.345 0.425 RESID 83 (S): N 116.753 116.753 118.915 -2.162 RESID 83 (S): HA 5.129 5.129 5.231 -0.102 RESID 83 (S): CA 56.582 56.582 57.454 -0.872 RESID 83 (S): CB 62.554 62.554 64.850 -2.296 RESID 83 (S): H 8.524 8.524 8.567 -0.043 RESID 84 (I): N 126.985 126.985 115.626 11.359 RESID 84 (I): CA 54.786 54.786 57.435 -2.649 RESID 84 (I): CB 38.424 38.424 39.838 -1.414 RESID 84 (I): H 9.599 9.599 8.161 1.438 RESID 85 (P): HA 4.945 4.945 4.540 0.405 RESID 85 (P): CA 61.554 61.554 62.990 -1.436 RESID 85 (P): CB 31.427 31.427 31.354 0.073 RESID 86 (V): N 123.811 123.811 126.425 -2.614 RESID 86 (V): HA 4.849 4.849 4.258 0.591 RESID 86 (V): CA 59.773 59.773 60.724 -0.951 RESID 86 (V): CB 34.644 34.644 34.909 -0.265 RESID 86 (V): H 9.033 9.033 7.946 1.087 RESID 87 (V): N 127.839 127.839 125.322 2.517 RESID 87 (V): HA 4.972 4.972 4.477 0.495 RESID 87 (V): CA 60.693 60.693 60.516 0.177 RESID 87 (V): CB 32.418 32.418 33.408 -0.990 RESID 87 (V): H 9.132 9.132 8.420 0.712 RESID 88 (F): N 127.301 127.301 126.548 0.753 RESID 88 (F): HA 5.618 5.618 5.536 0.082 RESID 88 (F): CA 54.211 54.211 54.607 -0.396 RESID 88 (F): CB 41.002 41.002 42.167 -1.165 RESID 88 (F): H 9.248 9.248 7.913 1.335 RESID 89 (S): N 113.734 113.734 114.498 -0.764 RESID 89 (S): HA 5.336 5.336 4.973 0.363 RESID 89 (S): CA 54.452 54.452 56.986 -2.534 RESID 89 (S): CB 64.474 64.474 65.842 -1.368 RESID 89 (S): H 9.689 9.689 8.220 1.469 RESID 90 (R): N 128.114 128.114 125.182 2.932 RESID 90 (R): HA 4.747 4.747 4.558 0.189 RESID 90 (R): CA 54.122 54.122 55.223 -1.101 RESID 90 (R): CB 32.336 32.336 30.769 1.567 RESID 90 (R): H 8.561 8.561 8.239 0.322 RESID 91 (D): N 129.790 129.790 123.493 6.297 RESID 91 (D): HA 4.269 4.269 4.341 -0.072 RESID 91 (D): CA 54.501 54.501 55.540 -1.039 RESID 91 (D): CB 39.081 39.081 38.753 0.328 RESID 91 (D): H 9.461 9.461 9.452 0.009 RESID 92 (G): N 102.404 102.404 102.316 0.088 RESID 92 (G): CA 44.305 44.305 45.037 -0.732 RESID 92 (G): H 8.391 8.391 8.259 0.132 RESID 93 (V): N 123.090 123.090 121.937 1.153 RESID 93 (V): HA 4.002 4.002 3.873 0.129 RESID 93 (V): CA 61.266 61.266 63.688 -2.422 RESID 93 (V): CB 31.818 31.818 32.793 -0.975 RESID 93 (V): H 7.682 7.682 7.352 0.330 RESID 94 (V): N 128.414 128.414 125.964 2.450 RESID 94 (V): HA 4.134 4.134 3.957 0.177 RESID 94 (V): CA 62.340 62.340 60.975 1.365 RESID 94 (V): CB 30.116 30.116 32.660 -2.544 RESID 94 (V): H 8.400 8.400 8.135 0.265 RESID 95 (M): N 129.196 129.196 129.226 -0.030 RESID 95 (M): HA 4.352 4.352 4.705 -0.353 RESID 95 (M): CA 53.674 53.674 53.527 0.147 RESID 95 (M): CB 36.104 36.104 36.574 -0.470 RESID 95 (M): H 9.100 9.100 7.983 1.117 RESID 96 (S): N 111.540 111.540 116.802 -5.262 RESID 96 (S): HA 5.469 5.469 5.066 0.403 RESID 96 (S): CA 55.830 55.830 57.259 -1.429 RESID 96 (S): CB 65.471 65.471 65.684 -0.213 RESID 96 (S): H 8.004 8.004 8.232 -0.228 RESID 97 (A): N 124.079 124.079 128.078 -3.999 RESID 97 (A): HA 4.788 4.788 4.801 -0.013 RESID 97 (A): CA 50.399 50.399 51.998 -1.599 RESID 97 (A): CB 22.544 22.544 22.163 0.381 RESID 97 (A): H 9.145 9.145 8.350 0.795 RESID 98 (T): N 117.342 117.342 118.809 -1.467 RESID 98 (T): HA 4.823 4.823 4.481 0.342 RESID 98 (T): CA 61.053 61.053 62.981 -1.928 RESID 98 (T): CB 69.913 69.913 68.930 0.983 RESID 98 (T): H 8.754 8.754 8.435 0.319 RESID 99 (I): N 125.689 125.689 124.264 1.425 RESID 99 (I): HA 4.111 4.111 4.611 -0.500 RESID 99 (I): CA 59.369 59.369 59.965 -0.597 RESID 99 (I): CB 39.691 39.691 39.703 -0.012 RESID 99 (I): H 8.868 8.868 8.065 0.803 RESID 100 (V): N 129.871 129.871 126.769 3.102 RESID 100 (V): HA 4.666 4.666 4.304 0.362 RESID 100 (V): CA 60.867 60.867 60.557 0.310 RESID 100 (V): CB 29.610 29.610 32.513 -2.903 RESID 100 (V): H 8.818 8.818 8.471 0.347 RESID 101 (V): N 128.299 128.299 129.826 -1.527 RESID 101 (V): HA 3.369 3.369 4.254 -0.885 RESID 101 (V): CA 64.327 64.327 60.505 3.822 RESID 101 (V): CB 30.974 30.974 33.072 -2.098 RESID 101 (V): H 8.795 8.795 7.838 0.957 RESID 102 (G): N 115.466 115.466 112.916 2.550 RESID 102 (G): CA 43.680 43.680 43.923 -0.243 RESID 102 (G): H 8.393 8.393 8.570 -0.177 RESID 103 (E): N 119.459 119.459 125.918 -6.459 RESID 103 (E): HA 4.955 4.955 4.396 0.559 RESID 103 (E): CA 54.746 54.746 57.314 -2.568 RESID 103 (E): CB 32.201 32.201 30.485 1.716 RESID 103 (E): H 8.386 8.386 8.055 0.331 RESID 104 (L): N 123.881 123.881 119.586 4.295 RESID 104 (L): HA 4.700 4.700 4.470 0.230 RESID 104 (L): CA 52.567 52.567 53.627 -1.060 RESID 104 (L): CB 44.058 44.058 40.186 3.872 RESID 104 (L): H 8.735 8.735 7.976 0.759 N HA C CA CB H RESID 3 (T): -0.921 0.274 ----- -1.401 -0.792 -0.218 RESID 4 (R): -3.821 ----- ----- ----- ----- 0.627 RESID 5 (P): ----- -0.123 ----- 1.630 1.163 ----- RESID 6 (Y): -1.668 -0.002 ----- -1.339 -0.614 -0.679 RESID 7 (L): 4.861 ----- ----- ----- 0.162 0.364 RESID 8 (G): ----- ----- ----- 0.746 ----- ----- RESID 9 (F): -1.588 0.547 ----- -0.863 -1.219 0.033 RESID 10 (R): -2.892 -0.121 ----- -1.688 1.034 -0.427 RESID 11 (V): -1.078 -0.015 ----- -1.757 -0.389 0.190 RESID 12 (A): -7.380 -0.249 ----- -1.382 0.863 0.760 RESID 13 (V): -2.056 0.566 ----- -1.163 -0.699 -0.175 RESID 14 (G): 1.725 ----- ----- -2.156 ----- 0.548 RESID 15 (R): -1.084 0.343 ----- -0.753 0.329 -0.064 RESID 16 (D): 3.601 0.036 ----- -1.580 -1.123 0.170 RESID 17 (S): 0.616 -0.075 ----- -0.266 -1.700 0.332 RESID 18 (S): 2.985 0.148 ----- -1.118 -0.930 0.604 RESID 19 (G): 0.076 ----- ----- -0.930 ----- 0.092 RESID 20 (C): 2.506 -0.197 ----- 0.871 -1.704 0.051 RESID 21 (T): 4.621 0.768 ----- -1.661 1.832 0.639 RESID 22 (T): 1.179 -0.215 ----- -1.387 0.380 0.549 RESID 23 (L): -0.986 0.015 ----- -1.665 -1.981 0.516 RESID 24 (S): 2.764 0.458 ----- -1.147 0.101 0.603 RESID 25 (I): -1.677 -0.834 ----- 1.954 -3.153 0.490 RESID 26 (Q): 4.472 0.017 ----- -2.016 -0.044 0.648 RESID 27 (E): 1.486 ----- ----- 0.544 0.202 -0.541 RESID 28 (V): ----- 0.070 ----- -0.642 0.986 ----- RESID 29 (T): 5.248 -0.505 ----- 0.310 -0.718 -0.626 RESID 30 (Q): 10.141 -0.811 ----- 1.346 -1.367 0.707 RESID 31 (T): 3.421 1.037 ----- -2.081 2.061 -0.135 RESID 32 (Y): 0.720 0.103 ----- -3.220 -2.122 1.863 RESID 33 (T): -1.616 -0.245 ----- -1.556 -3.144 -0.069 RESID 34 (G): 4.083 ----- ----- -1.639 ----- 0.323 RESID 35 (S): -3.883 -0.371 ----- -0.289 -1.037 -0.008 RESID 36 (N): -2.302 0.168 ----- -1.471 -0.729 -0.308 RESID 37 (G): 7.688 ----- ----- -0.823 ----- 0.705 RESID 38 (G): -0.377 ----- ----- -1.055 ----- -0.175 RESID 39 (A): -1.036 -0.185 ----- -1.032 -1.907 0.201 RESID 40 (D): -0.754 -0.202 ----- 0.274 -0.961 0.055 RESID 41 (L): 1.620 0.035 ----- -2.578 -2.483 0.877 RESID 42 (M): 2.305 -0.006 ----- -0.455 -0.930 0.304 RESID 43 (G): 2.361 ----- ----- -3.135 ----- -0.035 RESID 44 (P): ----- 0.328 ----- -3.871 0.465 ----- RESID 45 (A): -1.160 -0.119 ----- -1.182 0.031 -0.920 RESID 46 (F): 3.330 -0.204 ----- 0.861 -0.410 0.472 RESID 47 (A): 2.227 0.153 ----- -0.252 -0.442 1.523 RESID 48 (A): -1.999 0.095 ----- -0.414 -1.244 -0.121 RESID 49 (G): -2.764 ----- ----- -0.989 ----- -0.280 RESID 50 (L): -1.402 -0.583 ----- -1.349 0.178 -0.860 RESID 51 (R): -4.416 ----- ----- -2.029 -0.483 0.669 RESID 52 (V): 1.031 -0.936 ----- 2.006 0.022 0.001 RESID 53 (G): 1.401 ----- ----- -1.286 ----- 0.747 RESID 54 (D): 0.252 0.135 ----- -0.936 -0.939 0.073 RESID 55 (Q): -2.963 0.499 ----- -2.127 -1.093 1.042 RESID 56 (L): 1.906 -0.305 ----- 0.661 -0.592 0.303 RESID 57 (V): -0.352 0.001 ----- 1.626 -0.950 1.051 RESID 58 (R): -0.875 1.503 ----- -3.041 6.327 1.030 RESID 59 (F): 6.423 0.308 ----- 1.262 0.731 1.723 RESID 60 (A): 1.890 -0.678 ----- -0.508 -2.608 -0.436 RESID 61 (G): -9.799 ----- ----- -0.669 ----- 1.078 RESID 62 (Y): 4.967 0.474 ----- -1.681 3.000 0.325 RESID 63 (T): 7.170 -0.348 ----- 2.005 -3.270 1.383 RESID 64 (V): -5.555 -0.155 ----- -0.535 -2.305 -0.286 RESID 65 (T): -5.868 0.059 ----- -4.009 -0.314 0.324 RESID 66 (E): -2.218 0.045 ----- -2.760 1.250 -0.416 RESID 67 (L): 6.344 -0.574 ----- -0.335 0.487 0.329 RESID 68 (A): -0.489 0.029 ----- -0.279 -1.235 0.565 RESID 69 (A): -1.761 -0.116 ----- -0.378 -1.022 -0.387 RESID 70 (F): -0.207 -0.212 ----- 1.095 -0.794 -0.258 RESID 71 (N): 0.423 -0.271 ----- -2.190 -2.724 0.842 RESID 72 (T): 3.742 0.069 ----- -0.307 -1.256 0.425 RESID 73 (V): 2.644 -0.368 ----- 1.118 0.134 0.199 RESID 74 (V): -0.894 -0.113 ----- -1.246 -0.374 0.095 RESID 75 (A): -1.840 -0.015 ----- -0.940 -1.629 0.193 RESID 76 (R): -0.593 -0.095 ----- -1.118 0.483 0.210 RESID 77 (H): -6.650 0.378 ----- -0.932 -0.254 0.208 RESID 78 (V): 2.075 0.235 ----- -0.430 -0.981 0.117 RESID 79 (R): 0.706 ----- ----- -1.481 -3.686 -1.520 RESID 80 (P): ----- -0.573 ----- 0.178 0.301 ----- RESID 81 (S): -1.141 0.064 ----- 1.483 ----- -0.045 RESID 82 (A): 0.402 -0.314 ----- 0.487 -2.097 0.425 RESID 83 (S): -2.162 -0.102 ----- -0.872 -2.296 -0.043 RESID 84 (I): 11.359 ----- ----- -2.649 -1.414 1.438 RESID 85 (P): ----- 0.405 ----- -1.436 0.073 ----- RESID 86 (V): -2.614 0.591 ----- -0.951 -0.265 1.087 RESID 87 (V): 2.517 0.495 ----- 0.177 -0.990 0.712 RESID 88 (F): 0.753 0.082 ----- -0.396 -1.165 1.335 RESID 89 (S): -0.764 0.363 ----- -2.534 -1.368 1.469 RESID 90 (R): 2.932 0.189 ----- -1.101 1.567 0.322 RESID 91 (D): 6.297 -0.072 ----- -1.039 0.328 0.009 RESID 92 (G): 0.088 ----- ----- -0.732 ----- 0.132 RESID 93 (V): 1.153 0.129 ----- -2.422 -0.975 0.330 RESID 94 (V): 2.450 0.177 ----- 1.365 -2.544 0.265 RESID 95 (M): -0.030 -0.353 ----- 0.147 -0.470 1.117 RESID 96 (S): -5.262 0.403 ----- -1.429 -0.213 -0.228 RESID 97 (A): -3.999 -0.013 ----- -1.599 0.381 0.795 RESID 98 (T): -1.467 0.342 ----- -1.928 0.983 0.319 RESID 99 (I): 1.425 -0.500 ----- -0.597 -0.012 0.803 RESID 100 (V): 3.102 0.362 ----- 0.310 -2.903 0.347 RESID 101 (V): -1.527 -0.885 ----- 3.822 -2.098 0.957 RESID 102 (G): 2.550 ----- ----- -0.243 ----- -0.177 RESID 103 (E): -6.459 0.559 ----- -2.568 1.716 0.331 RESID 104 (L): 4.295 0.230 ----- -1.060 3.872 0.759 DATA CS_STAT_INFO N RMS: 3.675 ppm Count: 97 Average Difference: -0.504 +/- 3.659 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 107 Average Difference: -0.017 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 101 Average Difference: 0.780 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.650 ppm Count: 89 Average Difference: 0.544 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 97 Average Difference: -0.311 +/- 0.594 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 114.460 8.151 RESID 2 (L): HA 4.392 4.392 4.915 -0.523 RESID 2 (L): CA 54.332 54.332 55.388 -1.056 RESID 2 (L): CB 41.317 41.317 43.879 -2.562 RESID 2 (L): H 8.535 8.535 8.178 0.357 RESID 3 (T): N 112.475 112.475 114.246 -1.771 RESID 3 (T): HA 4.777 4.777 4.593 0.184 RESID 3 (T): CA 59.259 59.259 60.506 -1.247 RESID 3 (T): CB 70.185 70.185 70.434 -0.249 RESID 3 (T): H 7.903 7.903 8.290 -0.387 RESID 4 (R): N 120.183 120.183 122.254 -2.071 RESID 4 (R): H 8.809 8.809 8.669 0.140 RESID 5 (P): HA 4.372 4.372 4.398 -0.026 RESID 5 (P): CA 65.017 65.017 63.482 1.535 RESID 5 (P): CB 31.588 31.588 30.625 0.963 RESID 6 (Y): N 120.727 120.727 123.295 -2.568 RESID 6 (Y): HA 4.634 4.634 4.631 0.003 RESID 6 (Y): CA 56.076 56.076 57.506 -1.430 RESID 6 (Y): CB 41.054 41.054 41.409 -0.355 RESID 6 (Y): H 7.530 7.530 8.105 -0.575 RESID 7 (L): N 126.575 126.575 122.399 4.176 RESID 7 (L): CB 42.407 42.407 42.553 -0.146 RESID 7 (L): H 8.500 8.500 8.092 0.408 RESID 8 (G): CA 45.707 45.707 44.990 0.717 RESID 9 (F): N 114.612 114.612 116.410 -1.798 RESID 9 (F): HA 5.358 5.358 4.826 0.532 RESID 9 (F): CA 55.262 55.262 56.181 -0.919 RESID 9 (F): CB 39.454 39.454 40.853 -1.399 RESID 9 (F): H 7.102 7.102 7.348 -0.246 RESID 10 (R): N 117.800 117.800 120.930 -3.130 RESID 10 (R): HA 4.671 4.671 4.737 -0.066 RESID 10 (R): CA 53.399 53.399 54.836 -1.437 RESID 10 (R): CB 33.815 33.815 32.955 0.860 RESID 10 (R): H 8.206 8.206 8.571 -0.365 RESID 11 (V): N 117.216 117.216 118.298 -1.082 RESID 11 (V): HA 5.167 5.167 5.080 0.087 RESID 11 (V): CA 58.190 58.190 60.130 -1.940 RESID 11 (V): CB 33.875 33.875 34.641 -0.766 RESID 11 (V): H 8.601 8.601 8.383 0.218 RESID 12 (A): N 123.025 123.025 130.060 -7.035 RESID 12 (A): HA 4.580 4.580 4.849 -0.269 RESID 12 (A): CA 49.543 49.543 50.817 -1.274 RESID 12 (A): CB 21.782 21.782 20.624 1.158 RESID 12 (A): H 8.861 8.861 8.142 0.719 RESID 13 (V): N 121.395 121.395 123.939 -2.544 RESID 13 (V): HA 4.551 4.551 4.078 0.473 RESID 13 (V): CA 61.283 61.283 63.192 -1.909 RESID 13 (V): CB 31.694 31.694 32.794 -1.100 RESID 13 (V): H 8.585 8.585 8.642 -0.057 RESID 14 (G): N 117.546 117.546 116.266 1.280 RESID 14 (G): CA 43.384 43.384 45.371 -1.987 RESID 14 (G): H 8.789 8.789 7.987 0.802 RESID 15 (R): N 120.075 120.075 119.363 0.712 RESID 15 (R): HA 5.110 5.110 4.778 0.332 RESID 15 (R): CA 53.893 53.893 55.089 -1.196 RESID 15 (R): CB 32.756 32.756 32.609 0.146 RESID 15 (R): H 8.299 8.299 8.345 -0.046 RESID 16 (D): N 123.872 123.872 120.031 3.841 RESID 16 (D): HA 4.745 4.745 4.908 -0.163 RESID 16 (D): CA 51.371 51.371 52.480 -1.109 RESID 16 (D): CB 40.752 40.752 41.792 -1.040 RESID 16 (D): H 8.619 8.619 8.429 0.190 RESID 17 (S): N 114.309 114.309 114.532 -0.223 RESID 17 (S): HA 4.196 4.196 4.328 -0.132 RESID 17 (S): CA 59.950 59.950 60.533 -0.583 RESID 17 (S): CB 61.825 61.825 63.475 -1.650 RESID 17 (S): H 8.624 8.624 8.408 0.216 RESID 18 (S): N 117.903 117.903 115.610 2.293 RESID 18 (S): HA 4.597 4.597 4.413 0.184 RESID 18 (S): CA 57.732 57.732 59.074 -1.342 RESID 18 (S): CB 63.470 63.470 63.786 -0.316 RESID 18 (S): H 8.385 8.385 7.929 0.456 RESID 19 (G): N 109.883 109.883 109.066 0.817 RESID 19 (G): CA 44.171 44.171 44.918 -0.747 RESID 19 (G): H 8.214 8.214 8.644 -0.430 RESID 20 (C): N 122.167 122.167 119.596 2.571 RESID 20 (C): HA 4.488 4.488 4.816 -0.328 RESID 20 (C): CA 58.037 58.037 57.666 0.371 RESID 20 (C): CB 26.685 26.685 29.012 -2.327 RESID 20 (C): H 8.286 8.286 8.185 0.101 RESID 21 (T): N 119.387 119.387 116.368 3.019 RESID 21 (T): HA 4.764 4.764 3.909 0.855 RESID 21 (T): CA 61.953 61.953 63.274 -1.321 RESID 21 (T): CB 68.795 68.795 67.462 1.333 RESID 21 (T): H 8.626 8.626 7.890 0.736 RESID 22 (T): N 116.611 116.611 116.329 0.282 RESID 22 (T): HA 4.513 4.513 4.724 -0.211 RESID 22 (T): CA 58.918 58.918 59.847 -0.930 RESID 22 (T): CB 71.128 71.128 70.881 0.247 RESID 22 (T): H 8.343 8.343 7.992 0.351 RESID 23 (L): N 122.893 122.893 124.641 -1.748 RESID 23 (L): HA 4.932 4.932 4.860 0.072 RESID 23 (L): CA 52.487 52.487 54.455 -1.968 RESID 23 (L): CB 42.265 42.265 43.885 -1.620 RESID 23 (L): H 9.157 9.157 8.617 0.540 RESID 24 (S): N 116.771 116.771 115.838 0.933 RESID 24 (S): HA 5.173 5.173 4.712 0.461 RESID 24 (S): CA 55.247 55.247 56.868 -1.621 RESID 24 (S): CB 64.841 64.841 65.076 -0.235 RESID 24 (S): H 8.656 8.656 7.960 0.696 RESID 25 (I): N 122.747 122.747 125.300 -2.553 RESID 25 (I): HA 4.031 4.031 4.392 -0.361 RESID 25 (I): CA 61.270 61.270 60.505 0.765 RESID 25 (I): CB 34.649 34.649 39.795 -5.146 RESID 25 (I): H 9.023 9.023 8.206 0.817 RESID 26 (Q): N 129.779 129.779 126.677 3.102 RESID 26 (Q): HA 4.429 4.429 4.446 -0.017 RESID 26 (Q): CA 54.587 54.587 56.996 -2.409 RESID 26 (Q): CB 30.276 30.276 30.181 0.095 RESID 26 (Q): H 9.093 9.093 8.556 0.537 RESID 27 (E): N 118.722 118.722 118.116 0.606 RESID 27 (E): CA 54.964 54.964 54.920 0.044 RESID 27 (E): CB 33.022 33.022 33.016 0.006 RESID 27 (E): H 7.479 7.479 7.894 -0.415 RESID 28 (V): HA 4.443 4.443 4.408 0.035 RESID 28 (V): CA 61.155 61.155 60.995 0.160 RESID 28 (V): CB 33.680 33.680 32.366 1.314 RESID 29 (T): N 124.459 124.459 118.883 5.576 RESID 29 (T): HA 4.183 4.183 4.770 -0.587 RESID 29 (T): CA 62.474 62.474 62.471 0.003 RESID 29 (T): CB 68.811 68.811 69.089 -0.278 RESID 29 (T): H 8.009 8.009 8.411 -0.402 RESID 30 (Q): N 130.053 130.053 119.115 10.938 RESID 30 (Q): HA 3.522 3.522 4.537 -1.015 RESID 30 (Q): CA 58.886 58.886 56.442 2.444 RESID 30 (Q): CB 27.305 27.305 28.498 -1.193 RESID 30 (Q): H 9.321 9.321 8.260 1.061 RESID 31 (T): N 111.234 111.234 108.945 2.289 RESID 31 (T): HA 5.509 5.509 4.503 1.006 RESID 31 (T): CA 58.798 58.798 60.986 -2.188 RESID 31 (T): CB 71.374 71.374 69.029 2.345 RESID 31 (T): H 7.630 7.630 7.748 -0.118 RESID 32 (Y): N 121.998 121.998 121.835 0.163 RESID 32 (Y): HA 4.803 4.803 4.654 0.149 RESID 32 (Y): CA 54.799 54.799 58.082 -3.283 RESID 32 (Y): CB 39.718 39.718 41.853 -2.135 RESID 32 (Y): H 9.359 9.359 7.490 1.869 RESID 33 (T): N 114.039 114.039 114.207 -0.168 RESID 33 (T): HA 4.390 4.390 4.670 -0.280 RESID 33 (T): CA 59.896 59.896 60.928 -1.032 RESID 33 (T): CB 69.135 69.135 72.542 -3.407 RESID 33 (T): H 7.985 7.985 8.251 -0.266 RESID 34 (G): N 113.445 113.445 109.443 4.002 RESID 34 (G): CA 44.072 44.072 45.972 -1.900 RESID 34 (G): H 8.698 8.698 8.602 0.096 RESID 35 (S): N 113.837 113.837 117.014 -3.177 RESID 35 (S): HA 4.264 4.264 4.595 -0.331 RESID 35 (S): CA 57.651 57.651 56.961 0.691 RESID 35 (S): CB 63.056 63.056 64.623 -1.567 RESID 35 (S): H 8.039 8.039 7.928 0.111 RESID 36 (N): N 119.749 119.749 120.963 -1.214 RESID 36 (N): HA 4.584 4.584 4.420 0.164 RESID 36 (N): CA 52.781 52.781 54.114 -1.333 RESID 36 (N): CB 37.186 37.186 37.536 -0.350 RESID 36 (N): H 8.767 8.767 9.058 -0.291 RESID 37 (G): N 110.628 110.628 102.907 7.721 RESID 37 (G): CA 44.585 44.585 45.311 -0.726 RESID 37 (G): H 8.496 8.496 7.717 0.779 RESID 38 (G): N 108.654 108.654 109.631 -0.977 RESID 38 (G): CA 44.100 44.100 45.463 -1.363 RESID 38 (G): H 7.955 7.955 8.186 -0.231 RESID 39 (A): N 123.326 123.326 124.860 -1.534 RESID 39 (A): HA 4.211 4.211 4.313 -0.102 RESID 39 (A): CA 50.838 50.838 51.296 -0.458 RESID 39 (A): CB 18.729 18.729 20.711 -1.982 RESID 39 (A): H 8.028 8.028 7.664 0.364 RESID 40 (D): N 119.573 119.573 120.943 -1.370 RESID 40 (D): HA 4.387 4.387 4.616 -0.229 RESID 40 (D): CA 53.994 53.994 53.905 0.089 RESID 40 (D): CB 39.627 39.627 41.112 -1.485 RESID 40 (D): H 8.261 8.261 8.306 -0.045 RESID 41 (L): N 123.899 123.899 122.990 0.909 RESID 41 (L): HA 4.442 4.442 4.436 0.006 RESID 41 (L): CA 52.221 52.221 54.504 -2.283 RESID 41 (L): CB 43.009 43.009 45.751 -2.742 RESID 41 (L): H 8.663 8.663 8.184 0.479 RESID 42 (M): N 119.684 119.684 118.578 1.106 RESID 42 (M): HA 4.730 4.730 4.685 0.045 RESID 42 (M): CA 54.695 54.695 54.906 -0.211 RESID 42 (M): CB 32.194 32.194 32.870 -0.676 RESID 42 (M): H 8.553 8.553 8.179 0.374 RESID 43 (G): N 113.052 113.052 113.557 -0.505 RESID 43 (G): CA 43.378 43.378 46.339 -2.961 RESID 43 (G): H 8.618 8.618 8.663 -0.045 RESID 44 (P): HA 4.720 4.720 4.392 0.328 RESID 44 (P): CA 61.231 61.231 64.468 -3.237 RESID 44 (P): CB 31.953 31.953 31.502 0.451 RESID 45 (A): N 120.693 120.693 121.858 -1.165 RESID 45 (A): HA 3.984 3.984 4.151 -0.167 RESID 45 (A): CA 53.804 53.804 54.745 -0.941 RESID 45 (A): CB 17.967 17.967 18.199 -0.232 RESID 45 (A): H 7.524 7.524 8.223 -0.699 RESID 46 (F): N 122.306 122.306 117.974 4.332 RESID 46 (F): HA 3.962 3.962 4.242 -0.280 RESID 46 (F): CA 60.326 60.326 59.039 1.287 RESID 46 (F): CB 38.620 38.620 39.326 -0.706 RESID 46 (F): H 8.603 8.603 7.793 0.810 RESID 47 (A): N 123.253 123.253 121.743 1.510 RESID 47 (A): HA 4.088 4.088 4.022 0.066 RESID 47 (A): CA 53.951 53.951 54.291 -0.340 RESID 47 (A): CB 17.647 17.647 18.148 -0.501 RESID 47 (A): H 9.199 9.199 7.881 1.318 RESID 48 (A): N 117.571 117.571 118.989 -1.418 RESID 48 (A): HA 4.303 4.303 4.218 0.085 RESID 48 (A): CA 51.687 51.687 51.866 -0.179 RESID 48 (A): CB 18.772 18.772 20.197 -1.425 RESID 48 (A): H 7.262 7.262 7.533 -0.271 RESID 49 (G): N 103.229 103.229 106.032 -2.803 RESID 49 (G): CA 43.619 43.619 44.541 -0.922 RESID 49 (G): H 7.461 7.461 7.476 -0.015 RESID 50 (L): N 120.470 120.470 121.506 -1.036 RESID 50 (L): HA 3.518 3.518 4.082 -0.564 RESID 50 (L): CA 54.412 54.412 55.875 -1.463 RESID 50 (L): CB 40.955 40.955 40.962 -0.007 RESID 50 (L): H 7.224 7.224 7.498 -0.274 RESID 51 (R): N 119.645 119.645 125.367 -5.722 RESID 51 (R): CA 52.491 52.491 54.309 -1.818 RESID 51 (R): CB 33.816 33.816 34.547 -0.731 RESID 51 (R): H 8.678 8.678 7.898 0.780 RESID 52 (V): N 119.995 119.995 120.247 -0.252 RESID 52 (V): HA 3.223 3.223 3.818 -0.595 RESID 52 (V): CA 64.218 64.218 63.139 1.079 RESID 52 (V): CB 30.149 30.149 30.159 -0.010 RESID 52 (V): H 8.482 8.482 8.424 0.058 RESID 53 (G): N 117.052 117.052 116.329 0.723 RESID 53 (G): CA 43.425 43.425 44.844 -1.419 RESID 53 (G): H 9.122 9.122 8.585 0.537 RESID 54 (D): N 124.203 124.203 123.052 1.151 RESID 54 (D): HA 4.833 4.833 4.937 -0.104 RESID 54 (D): CA 54.734 54.734 53.537 1.197 RESID 54 (D): CB 40.279 40.279 41.163 -0.885 RESID 54 (D): H 7.848 7.848 7.808 0.040 RESID 55 (Q): N 121.703 121.703 123.182 -1.479 RESID 55 (Q): HA 4.867 4.867 4.423 0.445 RESID 55 (Q): CA 53.526 53.526 55.660 -2.134 RESID 55 (Q): CB 29.032 29.032 28.687 0.345 RESID 55 (Q): H 9.158 9.158 8.085 1.073 RESID 56 (L): N 124.733 124.733 122.656 2.077 RESID 56 (L): HA 4.187 4.187 4.552 -0.365 RESID 56 (L): CA 55.195 55.195 54.846 0.349 RESID 56 (L): CB 42.013 42.013 41.561 0.452 RESID 56 (L): H 8.770 8.770 8.287 0.483 RESID 57 (V): N 123.383 123.383 118.602 4.781 RESID 57 (V): HA 4.308 4.308 4.386 -0.078 RESID 57 (V): CA 63.143 63.143 61.901 1.242 RESID 57 (V): CB 32.635 32.635 33.578 -0.943 RESID 57 (V): H 8.889 8.889 8.117 0.772 RESID 58 (R): N 118.094 118.094 117.688 0.406 RESID 58 (R): HA 5.338 5.338 3.820 1.518 RESID 58 (R): CA 54.212 54.212 57.470 -3.258 RESID 58 (R): CB 34.613 34.613 28.128 6.485 RESID 58 (R): H 8.531 8.531 7.625 0.906 RESID 59 (F): N 123.332 123.332 116.725 6.607 RESID 59 (F): HA 4.935 4.935 4.657 0.278 RESID 59 (F): CA 56.856 56.856 55.634 1.222 RESID 59 (F): CB 42.971 42.971 42.167 0.804 RESID 59 (F): H 9.295 9.295 7.633 1.662 RESID 60 (A): N 127.537 127.537 125.232 2.305 RESID 60 (A): HA 3.587 3.587 4.267 -0.680 RESID 60 (A): CA 52.374 52.374 52.936 -0.562 RESID 60 (A): CB 15.473 15.473 18.049 -2.576 RESID 60 (A): H 8.356 8.356 8.800 -0.444 RESID 61 (G): N 103.058 103.058 112.261 -9.203 RESID 61 (G): CA 43.787 43.787 44.539 -0.753 RESID 61 (G): H 9.178 9.178 8.060 1.118 RESID 62 (Y): N 120.218 120.218 116.986 3.232 RESID 62 (Y): HA 4.630 4.630 4.088 0.542 RESID 62 (Y): CA 56.577 56.577 58.716 -2.139 RESID 62 (Y): CB 38.892 38.892 35.460 3.432 RESID 62 (Y): H 7.888 7.888 7.596 0.292 RESID 63 (T): N 120.933 120.933 111.466 9.467 RESID 63 (T): HA 4.479 4.479 4.997 -0.518 RESID 63 (T): CA 62.851 62.851 60.185 2.666 RESID 63 (T): CB 67.848 67.848 71.957 -4.109 RESID 63 (T): H 9.108 9.108 7.602 1.506 RESID 64 (V): N 121.039 121.039 123.598 -2.559 RESID 64 (V): HA 4.599 4.599 4.781 -0.182 RESID 64 (V): CA 58.867 58.867 60.598 -1.731 RESID 64 (V): CB 33.004 33.004 35.471 -2.467 RESID 64 (V): H 7.782 7.782 8.676 -0.894 RESID 65 (T): N 114.373 114.373 117.754 -3.381 RESID 65 (T): HA 4.452 4.452 4.375 0.077 RESID 65 (T): CA 60.536 60.536 63.310 -2.774 RESID 65 (T): CB 69.037 69.037 69.260 -0.222 RESID 65 (T): H 9.053 9.053 8.553 0.500 RESID 66 (E): N 115.766 115.766 118.025 -2.259 RESID 66 (E): HA 4.563 4.563 4.491 0.072 RESID 66 (E): CA 53.387 53.387 56.009 -2.622 RESID 66 (E): CB 31.565 31.565 30.364 1.201 RESID 66 (E): H 7.345 7.345 7.693 -0.348 RESID 67 (L): N 124.674 124.674 117.062 7.612 RESID 67 (L): HA 3.934 3.934 4.549 -0.615 RESID 67 (L): CA 57.535 57.535 57.807 -0.272 RESID 67 (L): CB 41.053 41.053 41.105 -0.052 RESID 67 (L): H 8.906 8.906 8.613 0.293 RESID 68 (A): N 120.493 120.493 121.309 -0.816 RESID 68 (A): HA 4.136 4.136 4.005 0.131 RESID 68 (A): CA 54.674 54.674 55.052 -0.378 RESID 68 (A): CB 16.521 16.521 17.975 -1.454 RESID 68 (A): H 9.022 9.022 8.339 0.683 RESID 69 (A): N 119.695 119.695 120.756 -1.061 RESID 69 (A): HA 4.162 4.162 4.231 -0.069 RESID 69 (A): CA 54.020 54.020 54.653 -0.633 RESID 69 (A): CB 17.663 17.663 18.665 -1.002 RESID 69 (A): H 7.258 7.258 7.613 -0.355 RESID 70 (F): N 119.274 119.274 119.172 0.102 RESID 70 (F): HA 3.959 3.959 4.169 -0.210 RESID 70 (F): CA 60.960 60.960 60.332 0.628 RESID 70 (F): CB 38.432 38.432 39.552 -1.120 RESID 70 (F): H 7.769 7.769 7.891 -0.122 RESID 71 (N): N 117.363 117.363 118.061 -0.698 RESID 71 (N): HA 4.102 4.102 4.397 -0.295 RESID 71 (N): CA 54.697 54.697 56.441 -1.744 RESID 71 (N): CB 36.073 36.073 38.611 -2.538 RESID 71 (N): H 8.801 8.801 8.192 0.609 RESID 72 (T): N 119.746 119.746 116.177 3.569 RESID 72 (T): HA 4.220 4.220 4.109 0.111 RESID 72 (T): CA 65.927 65.927 66.538 -0.611 RESID 72 (T): CB 67.600 67.600 68.969 -1.369 RESID 72 (T): H 8.109 8.109 7.501 0.608 RESID 73 (V): N 123.156 123.156 119.021 4.135 RESID 73 (V): HA 3.455 3.455 3.766 -0.311 RESID 73 (V): CA 66.156 66.156 65.991 0.165 RESID 73 (V): CB 30.336 30.336 31.286 -0.950 RESID 73 (V): H 7.744 7.744 7.529 0.215 RESID 74 (V): N 120.420 120.420 120.085 0.335 RESID 74 (V): HA 3.366 3.366 3.498 -0.132 RESID 74 (V): CA 65.598 65.598 65.853 -0.255 RESID 74 (V): CB 30.485 30.485 30.470 0.016 RESID 74 (V): H 8.154 8.154 7.833 0.321 RESID 75 (A): N 120.206 120.206 122.381 -2.175 RESID 75 (A): HA 3.995 3.995 3.992 0.003 RESID 75 (A): CA 53.999 53.999 55.087 -1.088 RESID 75 (A): CB 16.964 16.964 18.506 -1.542 RESID 75 (A): H 7.788 7.788 7.862 -0.074 RESID 76 (R): N 114.701 114.701 115.853 -1.152 RESID 76 (R): HA 4.085 4.085 4.226 -0.141 RESID 76 (R): CA 56.982 56.982 56.679 0.302 RESID 76 (R): CB 30.684 30.684 29.654 1.030 RESID 76 (R): H 7.705 7.705 7.588 0.117 RESID 77 (H): N 112.695 112.695 119.340 -6.645 RESID 77 (H): HA 4.810 4.810 4.501 0.309 RESID 77 (H): CA 56.161 56.161 57.524 -1.363 RESID 77 (H): CB 31.033 31.033 30.321 0.712 RESID 77 (H): H 8.123 8.123 7.732 0.391 RESID 78 (V): N 119.219 119.219 122.549 -3.330 RESID 78 (V): HA 3.893 3.893 3.650 0.243 RESID 78 (V): CA 63.565 63.565 64.457 -0.892 RESID 78 (V): CB 29.128 29.128 30.477 -1.349 RESID 78 (V): H 8.034 8.034 7.889 0.145 RESID 79 (R): N 126.908 126.908 125.948 0.960 RESID 79 (R): CA 51.361 51.361 52.906 -1.545 RESID 79 (R): CB 30.191 30.191 33.546 -3.355 RESID 79 (R): H 7.023 7.023 7.558 -0.535 RESID 80 (P): HA 4.025 4.025 4.431 -0.406 RESID 80 (P): CA 63.570 63.570 63.245 0.325 RESID 80 (P): CB 31.212 31.212 31.545 -0.333 RESID 81 (S): N 115.039 115.039 117.069 -2.030 RESID 81 (S): HA 4.047 4.047 3.996 0.051 RESID 81 (S): CA 60.713 60.713 58.402 2.311 RESID 81 (S): H 8.210 8.210 8.497 -0.287 RESID 82 (A): N 123.546 123.546 123.367 0.179 RESID 82 (A): HA 4.346 4.346 4.369 -0.023 RESID 82 (A): CA 51.506 51.506 51.602 -0.096 RESID 82 (A): CB 19.095 19.095 19.594 -0.499 RESID 82 (A): H 7.770 7.770 7.299 0.471 RESID 83 (S): N 116.753 116.753 119.762 -3.009 RESID 83 (S): HA 5.129 5.129 5.399 -0.270 RESID 83 (S): CA 56.582 56.582 57.302 -0.720 RESID 83 (S): CB 62.554 62.554 64.301 -1.747 RESID 83 (S): H 8.524 8.524 8.505 0.019 RESID 84 (I): N 126.985 126.985 118.390 8.595 RESID 84 (I): CA 54.786 54.786 57.631 -2.845 RESID 84 (I): CB 38.424 38.424 39.937 -1.513 RESID 84 (I): H 9.599 9.599 8.357 1.242 RESID 85 (P): HA 4.945 4.945 4.515 0.430 RESID 85 (P): CA 61.554 61.554 62.866 -1.312 RESID 85 (P): CB 31.427 31.427 31.593 -0.167 RESID 86 (V): N 123.811 123.811 125.776 -1.965 RESID 86 (V): HA 4.849 4.849 4.296 0.553 RESID 86 (V): CA 59.773 59.773 61.367 -1.594 RESID 86 (V): CB 34.644 34.644 35.545 -0.901 RESID 86 (V): H 9.033 9.033 7.812 1.221 RESID 87 (V): N 127.839 127.839 123.689 4.150 RESID 87 (V): HA 4.972 4.972 4.400 0.572 RESID 87 (V): CA 60.693 60.693 61.573 -0.880 RESID 87 (V): CB 32.418 32.418 32.487 -0.069 RESID 87 (V): H 9.132 9.132 8.521 0.611 RESID 88 (F): N 127.301 127.301 125.312 1.989 RESID 88 (F): HA 5.618 5.618 5.679 -0.061 RESID 88 (F): CA 54.211 54.211 54.977 -0.766 RESID 88 (F): CB 41.002 41.002 43.010 -2.008 RESID 88 (F): H 9.248 9.248 8.217 1.031 RESID 89 (S): N 113.734 113.734 114.473 -0.739 RESID 89 (S): HA 5.336 5.336 4.842 0.494 RESID 89 (S): CA 54.452 54.452 57.311 -2.859 RESID 89 (S): CB 64.474 64.474 66.553 -2.079 RESID 89 (S): H 9.689 9.689 8.212 1.477 RESID 90 (R): N 128.114 128.114 124.562 3.552 RESID 90 (R): HA 4.747 4.747 4.643 0.104 RESID 90 (R): CA 54.122 54.122 55.254 -1.132 RESID 90 (R): CB 32.336 32.336 31.590 0.746 RESID 90 (R): H 8.561 8.561 7.948 0.613 RESID 91 (D): N 129.790 129.790 123.885 5.905 RESID 91 (D): HA 4.269 4.269 4.330 -0.061 RESID 91 (D): CA 54.501 54.501 54.998 -0.498 RESID 91 (D): CB 39.081 39.081 39.347 -0.266 RESID 91 (D): H 9.461 9.461 9.234 0.227 RESID 92 (G): N 102.404 102.404 101.578 0.826 RESID 92 (G): CA 44.305 44.305 44.946 -0.641 RESID 92 (G): H 8.391 8.391 8.397 -0.006 RESID 93 (V): N 123.090 123.090 121.432 1.658 RESID 93 (V): HA 4.002 4.002 3.851 0.151 RESID 93 (V): CA 61.266 61.266 63.540 -2.274 RESID 93 (V): CB 31.818 31.818 32.733 -0.916 RESID 93 (V): H 7.682 7.682 7.307 0.375 RESID 94 (V): N 128.414 128.414 126.059 2.355 RESID 94 (V): HA 4.134 4.134 3.872 0.262 RESID 94 (V): CA 62.340 62.340 60.731 1.609 RESID 94 (V): CB 30.116 30.116 32.572 -2.456 RESID 94 (V): H 8.400 8.400 8.094 0.306 RESID 95 (M): N 129.196 129.196 128.634 0.562 RESID 95 (M): HA 4.352 4.352 4.784 -0.432 RESID 95 (M): CA 53.674 53.674 54.081 -0.407 RESID 95 (M): CB 36.104 36.104 36.787 -0.683 RESID 95 (M): H 9.100 9.100 8.017 1.083 RESID 96 (S): N 111.540 111.540 118.234 -6.694 RESID 96 (S): HA 5.469 5.469 5.134 0.335 RESID 96 (S): CA 55.830 55.830 57.331 -1.501 RESID 96 (S): CB 65.471 65.471 64.870 0.601 RESID 96 (S): H 8.004 8.004 8.329 -0.325 RESID 97 (A): N 124.079 124.079 128.078 -3.999 RESID 97 (A): HA 4.788 4.788 4.771 0.017 RESID 97 (A): CA 50.399 50.399 51.760 -1.361 RESID 97 (A): CB 22.544 22.544 22.020 0.524 RESID 97 (A): H 9.145 9.145 8.420 0.725 RESID 98 (T): N 117.342 117.342 118.700 -1.358 RESID 98 (T): HA 4.823 4.823 4.356 0.467 RESID 98 (T): CA 61.053 61.053 62.912 -1.859 RESID 98 (T): CB 69.913 69.913 69.225 0.688 RESID 98 (T): H 8.754 8.754 8.405 0.349 RESID 99 (I): N 125.689 125.689 128.110 -2.421 RESID 99 (I): HA 4.111 4.111 4.410 -0.299 RESID 99 (I): CA 59.369 59.369 58.802 0.567 RESID 99 (I): CB 39.691 39.691 38.944 0.747 RESID 99 (I): H 8.868 8.868 8.144 0.724 RESID 100 (V): N 129.871 129.871 127.813 2.058 RESID 100 (V): HA 4.666 4.666 4.656 0.010 RESID 100 (V): CA 60.867 60.867 60.728 0.139 RESID 100 (V): CB 29.610 29.610 33.135 -3.525 RESID 100 (V): H 8.818 8.818 8.485 0.333 RESID 101 (V): N 128.299 128.299 129.581 -1.282 RESID 101 (V): HA 3.369 3.369 4.375 -1.006 RESID 101 (V): CA 64.327 64.327 61.208 3.119 RESID 101 (V): CB 30.974 30.974 33.554 -2.580 RESID 101 (V): H 8.795 8.795 7.960 0.836 RESID 102 (G): N 115.466 115.466 112.656 2.810 RESID 102 (G): CA 43.680 43.680 43.945 -0.265 RESID 102 (G): H 8.393 8.393 8.546 -0.153 RESID 103 (E): N 119.459 119.459 123.526 -4.067 RESID 103 (E): HA 4.955 4.955 4.096 0.859 RESID 103 (E): CA 54.746 54.746 58.195 -3.449 RESID 103 (E): CB 32.201 32.201 30.035 2.166 RESID 103 (E): H 8.386 8.386 8.351 0.035 RESID 104 (L): N 123.881 123.881 110.479 13.402 RESID 104 (L): HA 4.700 4.700 4.610 0.090 RESID 104 (L): CA 52.567 52.567 53.675 -1.108 RESID 104 (L): CB 44.058 44.058 43.439 0.619 RESID 104 (L): H 8.735 8.735 7.315 1.420 N HA C CA CB H RESID 3 (T): -1.771 0.184 ----- -1.247 -0.249 -0.387 RESID 4 (R): -2.071 ----- ----- ----- ----- 0.140 RESID 5 (P): ----- -0.026 ----- 1.535 0.963 ----- RESID 6 (Y): -2.568 0.003 ----- -1.430 -0.355 -0.575 RESID 7 (L): 4.176 ----- ----- ----- -0.146 0.408 RESID 8 (G): ----- ----- ----- 0.717 ----- ----- RESID 9 (F): -1.798 0.532 ----- -0.919 -1.399 -0.246 RESID 10 (R): -3.130 -0.066 ----- -1.437 0.860 -0.365 RESID 11 (V): -1.082 0.087 ----- -1.940 -0.766 0.218 RESID 12 (A): -7.035 -0.269 ----- -1.274 1.158 0.719 RESID 13 (V): -2.544 0.473 ----- -1.909 -1.100 -0.057 RESID 14 (G): 1.280 ----- ----- -1.987 ----- 0.802 RESID 15 (R): 0.712 0.332 ----- -1.196 0.146 -0.046 RESID 16 (D): 3.841 -0.163 ----- -1.109 -1.040 0.190 RESID 17 (S): -0.223 -0.132 ----- -0.583 -1.650 0.216 RESID 18 (S): 2.293 0.184 ----- -1.342 -0.316 0.456 RESID 19 (G): 0.817 ----- ----- -0.747 ----- -0.430 RESID 20 (C): 2.571 -0.328 ----- 0.371 -2.327 0.101 RESID 21 (T): 3.019 0.855 ----- -1.321 1.333 0.736 RESID 22 (T): 0.282 -0.211 ----- -0.930 0.247 0.351 RESID 23 (L): -1.748 0.072 ----- -1.968 -1.620 0.540 RESID 24 (S): 0.933 0.461 ----- -1.621 -0.235 0.696 RESID 25 (I): -2.553 -0.361 ----- 0.765 -5.146 0.817 RESID 26 (Q): 3.102 -0.017 ----- -2.409 0.095 0.537 RESID 27 (E): 0.606 ----- ----- 0.044 0.006 -0.415 RESID 28 (V): ----- 0.035 ----- 0.160 1.314 ----- RESID 29 (T): 5.576 -0.587 ----- 0.003 -0.278 -0.402 RESID 30 (Q): 10.938 -1.015 ----- 2.444 -1.193 1.061 RESID 31 (T): 2.289 1.006 ----- -2.188 2.345 -0.118 RESID 32 (Y): 0.163 0.149 ----- -3.283 -2.135 1.869 RESID 33 (T): -0.168 -0.280 ----- -1.032 -3.407 -0.266 RESID 34 (G): 4.002 ----- ----- -1.900 ----- 0.096 RESID 35 (S): -3.177 -0.331 ----- 0.691 -1.567 0.111 RESID 36 (N): -1.214 0.164 ----- -1.333 -0.350 -0.291 RESID 37 (G): 7.721 ----- ----- -0.726 ----- 0.779 RESID 38 (G): -0.977 ----- ----- -1.363 ----- -0.231 RESID 39 (A): -1.534 -0.102 ----- -0.458 -1.982 0.364 RESID 40 (D): -1.370 -0.229 ----- 0.089 -1.485 -0.045 RESID 41 (L): 0.909 0.006 ----- -2.283 -2.742 0.479 RESID 42 (M): 1.106 0.045 ----- -0.211 -0.676 0.374 RESID 43 (G): -0.505 ----- ----- -2.961 ----- -0.045 RESID 44 (P): ----- 0.328 ----- -3.237 0.451 ----- RESID 45 (A): -1.165 -0.167 ----- -0.941 -0.232 -0.699 RESID 46 (F): 4.332 -0.280 ----- 1.287 -0.706 0.810 RESID 47 (A): 1.510 0.066 ----- -0.340 -0.501 1.318 RESID 48 (A): -1.418 0.085 ----- -0.179 -1.425 -0.271 RESID 49 (G): -2.803 ----- ----- -0.922 ----- -0.015 RESID 50 (L): -1.036 -0.564 ----- -1.463 -0.007 -0.274 RESID 51 (R): -5.722 ----- ----- -1.818 -0.731 0.780 RESID 52 (V): -0.252 -0.595 ----- 1.079 -0.010 0.058 RESID 53 (G): 0.723 ----- ----- -1.419 ----- 0.537 RESID 54 (D): 1.151 -0.104 ----- 1.197 -0.885 0.040 RESID 55 (Q): -1.479 0.445 ----- -2.134 0.345 1.073 RESID 56 (L): 2.077 -0.365 ----- 0.349 0.452 0.483 RESID 57 (V): 4.781 -0.078 ----- 1.242 -0.943 0.772 RESID 58 (R): 0.406 1.518 ----- -3.258 6.485 0.906 RESID 59 (F): 6.607 0.278 ----- 1.222 0.804 1.662 RESID 60 (A): 2.305 -0.680 ----- -0.562 -2.576 -0.444 RESID 61 (G): -9.203 ----- ----- -0.753 ----- 1.118 RESID 62 (Y): 3.232 0.542 ----- -2.139 3.432 0.292 RESID 63 (T): 9.467 -0.518 ----- 2.666 -4.109 1.506 RESID 64 (V): -2.559 -0.182 ----- -1.731 -2.467 -0.894 RESID 65 (T): -3.381 0.077 ----- -2.774 -0.222 0.500 RESID 66 (E): -2.259 0.072 ----- -2.622 1.201 -0.348 RESID 67 (L): 7.612 -0.615 ----- -0.272 -0.052 0.293 RESID 68 (A): -0.816 0.131 ----- -0.378 -1.454 0.683 RESID 69 (A): -1.061 -0.069 ----- -0.633 -1.002 -0.355 RESID 70 (F): 0.102 -0.210 ----- 0.628 -1.120 -0.122 RESID 71 (N): -0.698 -0.295 ----- -1.744 -2.538 0.609 RESID 72 (T): 3.569 0.111 ----- -0.611 -1.369 0.608 RESID 73 (V): 4.135 -0.311 ----- 0.165 -0.950 0.215 RESID 74 (V): 0.335 -0.132 ----- -0.255 0.016 0.321 RESID 75 (A): -2.175 0.003 ----- -1.088 -1.542 -0.074 RESID 76 (R): -1.152 -0.141 ----- 0.302 1.030 0.117 RESID 77 (H): -6.645 0.309 ----- -1.363 0.712 0.391 RESID 78 (V): -3.330 0.243 ----- -0.892 -1.349 0.145 RESID 79 (R): 0.960 ----- ----- -1.545 -3.355 -0.535 RESID 80 (P): ----- -0.406 ----- 0.325 -0.333 ----- RESID 81 (S): -2.030 0.051 ----- 2.311 ----- -0.287 RESID 82 (A): 0.179 -0.023 ----- -0.096 -0.499 0.471 RESID 83 (S): -3.009 -0.270 ----- -0.720 -1.747 0.019 RESID 84 (I): 8.595 ----- ----- -2.845 -1.513 1.242 RESID 85 (P): ----- 0.430 ----- -1.312 -0.167 ----- RESID 86 (V): -1.965 0.553 ----- -1.594 -0.901 1.221 RESID 87 (V): 4.150 0.572 ----- -0.880 -0.069 0.611 RESID 88 (F): 1.989 -0.061 ----- -0.766 -2.008 1.031 RESID 89 (S): -0.739 0.494 ----- -2.859 -2.079 1.477 RESID 90 (R): 3.552 0.104 ----- -1.132 0.746 0.613 RESID 91 (D): 5.905 -0.061 ----- -0.498 -0.266 0.227 RESID 92 (G): 0.826 ----- ----- -0.641 ----- -0.006 RESID 93 (V): 1.658 0.151 ----- -2.274 -0.916 0.375 RESID 94 (V): 2.355 0.262 ----- 1.609 -2.456 0.306 RESID 95 (M): 0.562 -0.432 ----- -0.407 -0.683 1.083 RESID 96 (S): -6.694 0.335 ----- -1.501 0.601 -0.325 RESID 97 (A): -3.999 0.017 ----- -1.361 0.524 0.725 RESID 98 (T): -1.358 0.467 ----- -1.859 0.688 0.349 RESID 99 (I): -2.421 -0.299 ----- 0.567 0.747 0.724 RESID 100 (V): 2.058 0.010 ----- 0.139 -3.525 0.333 RESID 101 (V): -1.282 -1.006 ----- 3.119 -2.580 0.836 RESID 102 (G): 2.810 ----- ----- -0.265 ----- -0.153 RESID 103 (E): -4.067 0.859 ----- -3.449 2.166 0.035 RESID 104 (L): 13.402 0.090 ----- -1.108 0.619 1.420 DATA CS_STAT_INFO N RMS: 3.843 ppm Count: 97 Average Difference: -0.574 +/- 3.820 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 107 Average Difference: -0.016 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.546 ppm Count: 101 Average Difference: 0.790 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 89 Average Difference: 0.613 +/- 1.625 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 97 Average Difference: -0.330 +/- 0.561 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 117.004 5.607 RESID 2 (L): HA 4.392 4.392 4.907 -0.515 RESID 2 (L): CA 54.332 54.332 53.947 0.385 RESID 2 (L): CB 41.317 41.317 45.281 -3.964 RESID 2 (L): H 8.535 8.535 8.109 0.426 RESID 3 (T): N 112.475 112.475 113.360 -0.885 RESID 3 (T): HA 4.777 4.777 4.476 0.301 RESID 3 (T): CA 59.259 59.259 60.067 -0.808 RESID 3 (T): CB 70.185 70.185 70.999 -0.814 RESID 3 (T): H 7.903 7.903 8.271 -0.368 RESID 4 (R): N 120.183 120.183 121.808 -1.625 RESID 4 (R): H 8.809 8.809 8.409 0.400 RESID 5 (P): HA 4.372 4.372 4.419 -0.047 RESID 5 (P): CA 65.017 65.017 63.607 1.410 RESID 5 (P): CB 31.588 31.588 30.329 1.259 RESID 6 (Y): N 120.727 120.727 122.901 -2.174 RESID 6 (Y): HA 4.634 4.634 4.642 -0.008 RESID 6 (Y): CA 56.076 56.076 57.201 -1.125 RESID 6 (Y): CB 41.054 41.054 41.992 -0.938 RESID 6 (Y): H 7.530 7.530 8.097 -0.567 RESID 7 (L): N 126.575 126.575 121.202 5.373 RESID 7 (L): CB 42.407 42.407 42.579 -0.172 RESID 7 (L): H 8.500 8.500 7.861 0.639 RESID 8 (G): CA 45.707 45.707 44.782 0.925 RESID 9 (F): N 114.612 114.612 115.941 -1.329 RESID 9 (F): HA 5.358 5.358 4.793 0.565 RESID 9 (F): CA 55.262 55.262 56.054 -0.792 RESID 9 (F): CB 39.454 39.454 40.762 -1.308 RESID 9 (F): H 7.102 7.102 7.109 -0.007 RESID 10 (R): N 117.800 117.800 120.588 -2.788 RESID 10 (R): HA 4.671 4.671 4.697 -0.026 RESID 10 (R): CA 53.399 53.399 54.999 -1.600 RESID 10 (R): CB 33.815 33.815 33.223 0.592 RESID 10 (R): H 8.206 8.206 8.587 -0.381 RESID 11 (V): N 117.216 117.216 121.984 -4.768 RESID 11 (V): HA 5.167 5.167 4.869 0.298 RESID 11 (V): CA 58.190 58.190 60.002 -1.812 RESID 11 (V): CB 33.875 33.875 35.037 -1.162 RESID 11 (V): H 8.601 8.601 8.562 0.039 RESID 12 (A): N 123.025 123.025 132.185 -9.160 RESID 12 (A): HA 4.580 4.580 4.811 -0.231 RESID 12 (A): CA 49.543 49.543 50.911 -1.368 RESID 12 (A): CB 21.782 21.782 21.113 0.669 RESID 12 (A): H 8.861 8.861 8.244 0.617 RESID 13 (V): N 121.395 121.395 123.449 -2.054 RESID 13 (V): HA 4.551 4.551 4.114 0.437 RESID 13 (V): CA 61.283 61.283 61.595 -0.312 RESID 13 (V): CB 31.694 31.694 32.362 -0.668 RESID 13 (V): H 8.585 8.585 8.578 0.007 RESID 14 (G): N 117.546 117.546 116.858 0.688 RESID 14 (G): CA 43.384 43.384 45.479 -2.095 RESID 14 (G): H 8.789 8.789 7.947 0.842 RESID 15 (R): N 120.075 120.075 120.680 -0.605 RESID 15 (R): HA 5.110 5.110 4.721 0.389 RESID 15 (R): CA 53.893 53.893 55.077 -1.184 RESID 15 (R): CB 32.756 32.756 32.544 0.213 RESID 15 (R): H 8.299 8.299 8.337 -0.038 RESID 16 (D): N 123.872 123.872 122.428 1.444 RESID 16 (D): HA 4.745 4.745 4.765 -0.020 RESID 16 (D): CA 51.371 51.371 52.871 -1.500 RESID 16 (D): CB 40.752 40.752 41.544 -0.792 RESID 16 (D): H 8.619 8.619 8.427 0.192 RESID 17 (S): N 114.309 114.309 113.683 0.626 RESID 17 (S): HA 4.196 4.196 4.319 -0.123 RESID 17 (S): CA 59.950 59.950 59.661 0.289 RESID 17 (S): CB 61.825 61.825 63.525 -1.700 RESID 17 (S): H 8.624 8.624 8.233 0.391 RESID 18 (S): N 117.903 117.903 116.007 1.896 RESID 18 (S): HA 4.597 4.597 4.388 0.209 RESID 18 (S): CA 57.732 57.732 59.157 -1.425 RESID 18 (S): CB 63.470 63.470 64.663 -1.193 RESID 18 (S): H 8.385 8.385 7.790 0.595 RESID 19 (G): N 109.883 109.883 110.300 -0.417 RESID 19 (G): CA 44.171 44.171 44.849 -0.678 RESID 19 (G): H 8.214 8.214 8.602 -0.388 RESID 20 (C): N 122.167 122.167 118.467 3.700 RESID 20 (C): HA 4.488 4.488 4.686 -0.198 RESID 20 (C): CA 58.037 58.037 58.001 0.036 RESID 20 (C): CB 26.685 26.685 29.414 -2.729 RESID 20 (C): H 8.286 8.286 8.218 0.068 RESID 21 (T): N 119.387 119.387 114.941 4.446 RESID 21 (T): HA 4.764 4.764 3.948 0.816 RESID 21 (T): CA 61.953 61.953 63.754 -1.801 RESID 21 (T): CB 68.795 68.795 67.451 1.344 RESID 21 (T): H 8.626 8.626 7.776 0.850 RESID 22 (T): N 116.611 116.611 116.122 0.489 RESID 22 (T): HA 4.513 4.513 4.702 -0.189 RESID 22 (T): CA 58.918 58.918 59.709 -0.791 RESID 22 (T): CB 71.128 71.128 70.996 0.132 RESID 22 (T): H 8.343 8.343 8.033 0.310 RESID 23 (L): N 122.893 122.893 124.795 -1.902 RESID 23 (L): HA 4.932 4.932 4.989 -0.057 RESID 23 (L): CA 52.487 52.487 53.848 -1.361 RESID 23 (L): CB 42.265 42.265 44.267 -2.002 RESID 23 (L): H 9.157 9.157 8.632 0.525 RESID 24 (S): N 116.771 116.771 116.622 0.149 RESID 24 (S): HA 5.173 5.173 4.635 0.538 RESID 24 (S): CA 55.247 55.247 57.041 -1.794 RESID 24 (S): CB 64.841 64.841 64.750 0.091 RESID 24 (S): H 8.656 8.656 7.968 0.688 RESID 25 (I): N 122.747 122.747 123.384 -0.637 RESID 25 (I): HA 4.031 4.031 4.478 -0.447 RESID 25 (I): CA 61.270 61.270 59.898 1.373 RESID 25 (I): CB 34.649 34.649 40.151 -5.502 RESID 25 (I): H 9.023 9.023 8.272 0.751 RESID 26 (Q): N 129.779 129.779 126.725 3.054 RESID 26 (Q): HA 4.429 4.429 4.444 -0.015 RESID 26 (Q): CA 54.587 54.587 56.920 -2.333 RESID 26 (Q): CB 30.276 30.276 30.108 0.168 RESID 26 (Q): H 9.093 9.093 8.617 0.476 RESID 27 (E): N 118.722 118.722 118.510 0.212 RESID 27 (E): CA 54.964 54.964 54.950 0.014 RESID 27 (E): CB 33.022 33.022 32.759 0.263 RESID 27 (E): H 7.479 7.479 7.830 -0.351 RESID 28 (V): HA 4.443 4.443 4.397 0.046 RESID 28 (V): CA 61.155 61.155 60.998 0.157 RESID 28 (V): CB 33.680 33.680 32.254 1.426 RESID 29 (T): N 124.459 124.459 118.025 6.434 RESID 29 (T): HA 4.183 4.183 4.590 -0.407 RESID 29 (T): CA 62.474 62.474 62.310 0.163 RESID 29 (T): CB 68.811 68.811 68.930 -0.118 RESID 29 (T): H 8.009 8.009 8.644 -0.635 RESID 30 (Q): N 130.053 130.053 119.801 10.252 RESID 30 (Q): HA 3.522 3.522 4.396 -0.874 RESID 30 (Q): CA 58.886 58.886 56.793 2.093 RESID 30 (Q): CB 27.305 27.305 28.076 -0.771 RESID 30 (Q): H 9.321 9.321 8.590 0.731 RESID 31 (T): N 111.234 111.234 108.335 2.899 RESID 31 (T): HA 5.509 5.509 4.523 0.986 RESID 31 (T): CA 58.798 58.798 61.288 -2.490 RESID 31 (T): CB 71.374 71.374 69.102 2.272 RESID 31 (T): H 7.630 7.630 7.821 -0.191 RESID 32 (Y): N 121.998 121.998 121.288 0.710 RESID 32 (Y): HA 4.803 4.803 4.705 0.098 RESID 32 (Y): CA 54.799 54.799 57.950 -3.151 RESID 32 (Y): CB 39.718 39.718 41.955 -2.236 RESID 32 (Y): H 9.359 9.359 7.452 1.907 RESID 33 (T): N 114.039 114.039 115.393 -1.354 RESID 33 (T): HA 4.390 4.390 4.697 -0.307 RESID 33 (T): CA 59.896 59.896 60.903 -1.007 RESID 33 (T): CB 69.135 69.135 71.844 -2.709 RESID 33 (T): H 7.985 7.985 8.209 -0.224 RESID 34 (G): N 113.445 113.445 110.129 3.316 RESID 34 (G): CA 44.072 44.072 45.470 -1.398 RESID 34 (G): H 8.698 8.698 8.608 0.090 RESID 35 (S): N 113.837 113.837 116.853 -3.016 RESID 35 (S): HA 4.264 4.264 4.493 -0.229 RESID 35 (S): CA 57.651 57.651 57.512 0.139 RESID 35 (S): CB 63.056 63.056 64.784 -1.728 RESID 35 (S): H 8.039 8.039 7.831 0.208 RESID 36 (N): N 119.749 119.749 123.082 -3.333 RESID 36 (N): HA 4.584 4.584 4.473 0.111 RESID 36 (N): CA 52.781 52.781 54.248 -1.467 RESID 36 (N): CB 37.186 37.186 37.675 -0.489 RESID 36 (N): H 8.767 8.767 9.143 -0.376 RESID 37 (G): N 110.628 110.628 103.688 6.940 RESID 37 (G): CA 44.585 44.585 45.626 -1.041 RESID 37 (G): H 8.496 8.496 7.803 0.693 RESID 38 (G): N 108.654 108.654 109.113 -0.459 RESID 38 (G): CA 44.100 44.100 45.047 -0.947 RESID 38 (G): H 7.955 7.955 8.145 -0.190 RESID 39 (A): N 123.326 123.326 123.261 0.065 RESID 39 (A): HA 4.211 4.211 4.344 -0.133 RESID 39 (A): CA 50.838 50.838 51.722 -0.884 RESID 39 (A): CB 18.729 18.729 21.226 -2.497 RESID 39 (A): H 8.028 8.028 7.680 0.348 RESID 40 (D): N 119.573 119.573 120.575 -1.002 RESID 40 (D): HA 4.387 4.387 4.476 -0.089 RESID 40 (D): CA 53.994 53.994 54.042 -0.048 RESID 40 (D): CB 39.627 39.627 41.188 -1.561 RESID 40 (D): H 8.261 8.261 8.194 0.067 RESID 41 (L): N 123.899 123.899 122.501 1.398 RESID 41 (L): HA 4.442 4.442 4.416 0.026 RESID 41 (L): CA 52.221 52.221 54.391 -2.170 RESID 41 (L): CB 43.009 43.009 46.093 -3.084 RESID 41 (L): H 8.663 8.663 7.909 0.754 RESID 42 (M): N 119.684 119.684 118.604 1.080 RESID 42 (M): HA 4.730 4.730 4.711 0.019 RESID 42 (M): CA 54.695 54.695 54.656 0.040 RESID 42 (M): CB 32.194 32.194 33.059 -0.865 RESID 42 (M): H 8.553 8.553 8.167 0.386 RESID 43 (G): N 113.052 113.052 113.212 -0.160 RESID 43 (G): CA 43.378 43.378 46.352 -2.974 RESID 43 (G): H 8.618 8.618 8.621 -0.003 RESID 44 (P): HA 4.720 4.720 4.539 0.181 RESID 44 (P): CA 61.231 61.231 64.621 -3.390 RESID 44 (P): CB 31.953 31.953 31.521 0.432 RESID 45 (A): N 120.693 120.693 122.188 -1.495 RESID 45 (A): HA 3.984 3.984 4.132 -0.148 RESID 45 (A): CA 53.804 53.804 55.220 -1.416 RESID 45 (A): CB 17.967 17.967 18.186 -0.219 RESID 45 (A): H 7.524 7.524 8.281 -0.757 RESID 46 (F): N 122.306 122.306 116.684 5.622 RESID 46 (F): HA 3.962 3.962 4.318 -0.356 RESID 46 (F): CA 60.326 60.326 58.707 1.619 RESID 46 (F): CB 38.620 38.620 39.568 -0.948 RESID 46 (F): H 8.603 8.603 7.884 0.719 RESID 47 (A): N 123.253 123.253 121.920 1.333 RESID 47 (A): HA 4.088 4.088 4.061 0.027 RESID 47 (A): CA 53.951 53.951 54.446 -0.495 RESID 47 (A): CB 17.647 17.647 18.428 -0.781 RESID 47 (A): H 9.199 9.199 7.891 1.308 RESID 48 (A): N 117.571 117.571 118.377 -0.806 RESID 48 (A): HA 4.303 4.303 4.310 -0.007 RESID 48 (A): CA 51.687 51.687 52.049 -0.362 RESID 48 (A): CB 18.772 18.772 20.199 -1.427 RESID 48 (A): H 7.262 7.262 7.576 -0.314 RESID 49 (G): N 103.229 103.229 106.162 -2.933 RESID 49 (G): CA 43.619 43.619 44.709 -1.090 RESID 49 (G): H 7.461 7.461 7.624 -0.163 RESID 50 (L): N 120.470 120.470 121.692 -1.222 RESID 50 (L): HA 3.518 3.518 4.202 -0.684 RESID 50 (L): CA 54.412 54.412 55.998 -1.586 RESID 50 (L): CB 40.955 40.955 41.485 -0.530 RESID 50 (L): H 7.224 7.224 7.958 -0.734 RESID 51 (R): N 119.645 119.645 124.657 -5.012 RESID 51 (R): CA 52.491 52.491 54.006 -1.515 RESID 51 (R): CB 33.816 33.816 34.314 -0.498 RESID 51 (R): H 8.678 8.678 8.180 0.498 RESID 52 (V): N 119.995 119.995 118.628 1.367 RESID 52 (V): HA 3.223 3.223 3.914 -0.691 RESID 52 (V): CA 64.218 64.218 63.153 1.065 RESID 52 (V): CB 30.149 30.149 31.447 -1.298 RESID 52 (V): H 8.482 8.482 8.531 -0.049 RESID 53 (G): N 117.052 117.052 114.812 2.240 RESID 53 (G): CA 43.425 43.425 44.711 -1.286 RESID 53 (G): H 9.122 9.122 8.365 0.757 RESID 54 (D): N 124.203 124.203 123.213 0.990 RESID 54 (D): HA 4.833 4.833 4.828 0.005 RESID 54 (D): CA 54.734 54.734 53.957 0.777 RESID 54 (D): CB 40.279 40.279 41.514 -1.235 RESID 54 (D): H 7.848 7.848 7.561 0.287 RESID 55 (Q): N 121.703 121.703 124.156 -2.453 RESID 55 (Q): HA 4.867 4.867 4.225 0.642 RESID 55 (Q): CA 53.526 53.526 55.986 -2.461 RESID 55 (Q): CB 29.032 29.032 28.807 0.225 RESID 55 (Q): H 9.158 9.158 7.988 1.170 RESID 56 (L): N 124.733 124.733 125.965 -1.232 RESID 56 (L): HA 4.187 4.187 4.365 -0.178 RESID 56 (L): CA 55.195 55.195 55.267 -0.072 RESID 56 (L): CB 42.013 42.013 41.046 0.967 RESID 56 (L): H 8.770 8.770 8.431 0.339 RESID 57 (V): N 123.383 123.383 119.764 3.619 RESID 57 (V): HA 4.308 4.308 4.299 0.009 RESID 57 (V): CA 63.143 63.143 61.821 1.322 RESID 57 (V): CB 32.635 32.635 33.069 -0.434 RESID 57 (V): H 8.889 8.889 8.021 0.868 RESID 58 (R): N 118.094 118.094 119.536 -1.442 RESID 58 (R): HA 5.338 5.338 3.822 1.516 RESID 58 (R): CA 54.212 54.212 57.173 -2.961 RESID 58 (R): CB 34.613 34.613 28.546 6.067 RESID 58 (R): H 8.531 8.531 7.547 0.984 RESID 59 (F): N 123.332 123.332 116.992 6.340 RESID 59 (F): HA 4.935 4.935 4.643 0.292 RESID 59 (F): CA 56.856 56.856 55.814 1.042 RESID 59 (F): CB 42.971 42.971 42.407 0.564 RESID 59 (F): H 9.295 9.295 7.654 1.641 RESID 60 (A): N 127.537 127.537 125.354 2.183 RESID 60 (A): HA 3.587 3.587 4.267 -0.680 RESID 60 (A): CA 52.374 52.374 52.924 -0.550 RESID 60 (A): CB 15.473 15.473 18.068 -2.595 RESID 60 (A): H 8.356 8.356 8.812 -0.456 RESID 61 (G): N 103.058 103.058 113.039 -9.981 RESID 61 (G): CA 43.787 43.787 44.589 -0.802 RESID 61 (G): H 9.178 9.178 8.055 1.123 RESID 62 (Y): N 120.218 120.218 116.094 4.124 RESID 62 (Y): HA 4.630 4.630 4.213 0.417 RESID 62 (Y): CA 56.577 56.577 57.885 -1.308 RESID 62 (Y): CB 38.892 38.892 34.950 3.942 RESID 62 (Y): H 7.888 7.888 7.612 0.276 RESID 63 (T): N 120.933 120.933 110.469 10.464 RESID 63 (T): HA 4.479 4.479 5.129 -0.650 RESID 63 (T): CA 62.851 62.851 60.151 2.700 RESID 63 (T): CB 67.848 67.848 72.178 -4.330 RESID 63 (T): H 9.108 9.108 7.646 1.462 RESID 64 (V): N 121.039 121.039 124.662 -3.623 RESID 64 (V): HA 4.599 4.599 4.743 -0.144 RESID 64 (V): CA 58.867 58.867 60.321 -1.454 RESID 64 (V): CB 33.004 33.004 34.326 -1.322 RESID 64 (V): H 7.782 7.782 8.320 -0.538 RESID 65 (T): N 114.373 114.373 117.500 -3.127 RESID 65 (T): HA 4.452 4.452 4.406 0.046 RESID 65 (T): CA 60.536 60.536 63.355 -2.819 RESID 65 (T): CB 69.037 69.037 69.337 -0.300 RESID 65 (T): H 9.053 9.053 8.500 0.553 RESID 66 (E): N 115.766 115.766 118.567 -2.801 RESID 66 (E): HA 4.563 4.563 4.409 0.154 RESID 66 (E): CA 53.387 53.387 55.913 -2.526 RESID 66 (E): CB 31.565 31.565 30.465 1.100 RESID 66 (E): H 7.345 7.345 8.003 -0.658 RESID 67 (L): N 124.674 124.674 117.616 7.058 RESID 67 (L): HA 3.934 3.934 4.590 -0.656 RESID 67 (L): CA 57.535 57.535 58.165 -0.630 RESID 67 (L): CB 41.053 41.053 41.314 -0.261 RESID 67 (L): H 8.906 8.906 8.637 0.269 RESID 68 (A): N 120.493 120.493 121.807 -1.314 RESID 68 (A): HA 4.136 4.136 4.028 0.108 RESID 68 (A): CA 54.674 54.674 55.088 -0.414 RESID 68 (A): CB 16.521 16.521 17.765 -1.244 RESID 68 (A): H 9.022 9.022 7.894 1.128 RESID 69 (A): N 119.695 119.695 121.091 -1.396 RESID 69 (A): HA 4.162 4.162 4.238 -0.076 RESID 69 (A): CA 54.020 54.020 54.566 -0.546 RESID 69 (A): CB 17.663 17.663 18.685 -1.022 RESID 69 (A): H 7.258 7.258 7.497 -0.239 RESID 70 (F): N 119.274 119.274 118.711 0.563 RESID 70 (F): HA 3.959 3.959 4.198 -0.239 RESID 70 (F): CA 60.960 60.960 60.270 0.690 RESID 70 (F): CB 38.432 38.432 40.028 -1.596 RESID 70 (F): H 7.769 7.769 8.442 -0.673 RESID 71 (N): N 117.363 117.363 118.887 -1.524 RESID 71 (N): HA 4.102 4.102 4.317 -0.215 RESID 71 (N): CA 54.697 54.697 56.918 -2.221 RESID 71 (N): CB 36.073 36.073 38.427 -2.354 RESID 71 (N): H 8.801 8.801 8.539 0.262 RESID 72 (T): N 119.746 119.746 111.917 7.829 RESID 72 (T): HA 4.220 4.220 4.040 0.180 RESID 72 (T): CA 65.927 65.927 65.661 0.266 RESID 72 (T): CB 67.600 67.600 68.868 -1.268 RESID 72 (T): H 8.109 8.109 7.448 0.661 RESID 73 (V): N 123.156 123.156 121.845 1.311 RESID 73 (V): HA 3.455 3.455 3.488 -0.033 RESID 73 (V): CA 66.156 66.156 66.234 -0.078 RESID 73 (V): CB 30.336 30.336 31.201 -0.865 RESID 73 (V): H 7.744 7.744 7.204 0.540 RESID 74 (V): N 120.420 120.420 120.167 0.253 RESID 74 (V): HA 3.366 3.366 3.400 -0.034 RESID 74 (V): CA 65.598 65.598 66.325 -0.727 RESID 74 (V): CB 30.485 30.485 30.199 0.286 RESID 74 (V): H 8.154 8.154 8.191 -0.037 RESID 75 (A): N 120.206 120.206 121.047 -0.841 RESID 75 (A): HA 3.995 3.995 4.121 -0.126 RESID 75 (A): CA 53.999 53.999 54.650 -0.651 RESID 75 (A): CB 16.964 16.964 18.472 -1.508 RESID 75 (A): H 7.788 7.788 7.543 0.245 RESID 76 (R): N 114.701 114.701 116.180 -1.479 RESID 76 (R): HA 4.085 4.085 4.508 -0.423 RESID 76 (R): CA 56.982 56.982 57.418 -0.436 RESID 76 (R): CB 30.684 30.684 30.226 0.458 RESID 76 (R): H 7.705 7.705 7.287 0.418 RESID 77 (H): N 112.695 112.695 116.290 -3.595 RESID 77 (H): HA 4.810 4.810 4.531 0.279 RESID 77 (H): CA 56.161 56.161 57.284 -1.123 RESID 77 (H): CB 31.033 31.033 30.967 0.066 RESID 77 (H): H 8.123 8.123 7.907 0.216 RESID 78 (V): N 119.219 119.219 117.609 1.610 RESID 78 (V): HA 3.893 3.893 3.782 0.111 RESID 78 (V): CA 63.565 63.565 63.894 -0.329 RESID 78 (V): CB 29.128 29.128 30.960 -1.832 RESID 78 (V): H 8.034 8.034 7.949 0.085 RESID 79 (R): N 126.908 126.908 125.700 1.208 RESID 79 (R): CA 51.361 51.361 52.572 -1.211 RESID 79 (R): CB 30.191 30.191 33.986 -3.795 RESID 79 (R): H 7.023 7.023 7.935 -0.912 RESID 80 (P): HA 4.025 4.025 4.510 -0.485 RESID 80 (P): CA 63.570 63.570 63.432 0.138 RESID 80 (P): CB 31.212 31.212 31.319 -0.107 RESID 81 (S): N 115.039 115.039 114.575 0.464 RESID 81 (S): HA 4.047 4.047 3.981 0.066 RESID 81 (S): CA 60.713 60.713 59.492 1.222 RESID 81 (S): H 8.210 8.210 8.526 -0.316 RESID 82 (A): N 123.546 123.546 123.653 -0.107 RESID 82 (A): HA 4.346 4.346 4.632 -0.286 RESID 82 (A): CA 51.506 51.506 50.873 0.633 RESID 82 (A): CB 19.095 19.095 20.547 -1.452 RESID 82 (A): H 7.770 7.770 7.339 0.431 RESID 83 (S): N 116.753 116.753 118.581 -1.828 RESID 83 (S): HA 5.129 5.129 4.606 0.523 RESID 83 (S): CA 56.582 56.582 58.020 -1.438 RESID 83 (S): CB 62.554 62.554 64.164 -1.610 RESID 83 (S): H 8.524 8.524 8.614 -0.090 RESID 84 (I): N 126.985 126.985 121.447 5.538 RESID 84 (I): CA 54.786 54.786 58.245 -3.459 RESID 84 (I): CB 38.424 38.424 41.467 -3.043 RESID 84 (I): H 9.599 9.599 8.094 1.505 RESID 85 (P): HA 4.945 4.945 4.367 0.578 RESID 85 (P): CA 61.554 61.554 62.359 -0.805 RESID 85 (P): CB 31.427 31.427 31.469 -0.042 RESID 86 (V): N 123.811 123.811 117.205 6.606 RESID 86 (V): HA 4.849 4.849 4.446 0.403 RESID 86 (V): CA 59.773 59.773 59.672 0.101 RESID 86 (V): CB 34.644 34.644 34.634 0.010 RESID 86 (V): H 9.033 9.033 7.786 1.247 RESID 87 (V): N 127.839 127.839 122.563 5.276 RESID 87 (V): HA 4.972 4.972 4.193 0.779 RESID 87 (V): CA 60.693 60.693 60.520 0.173 RESID 87 (V): CB 32.418 32.418 33.043 -0.625 RESID 87 (V): H 9.132 9.132 8.100 1.032 RESID 88 (F): N 127.301 127.301 127.942 -0.641 RESID 88 (F): HA 5.618 5.618 5.601 0.017 RESID 88 (F): CA 54.211 54.211 55.329 -1.118 RESID 88 (F): CB 41.002 41.002 43.817 -2.815 RESID 88 (F): H 9.248 9.248 7.874 1.374 RESID 89 (S): N 113.734 113.734 114.242 -0.508 RESID 89 (S): HA 5.336 5.336 5.191 0.145 RESID 89 (S): CA 54.452 54.452 56.974 -2.522 RESID 89 (S): CB 64.474 64.474 66.294 -1.820 RESID 89 (S): H 9.689 9.689 8.318 1.371 RESID 90 (R): N 128.114 128.114 124.382 3.732 RESID 90 (R): HA 4.747 4.747 4.597 0.150 RESID 90 (R): CA 54.122 54.122 55.566 -1.444 RESID 90 (R): CB 32.336 32.336 32.899 -0.563 RESID 90 (R): H 8.561 8.561 7.970 0.591 RESID 91 (D): N 129.790 129.790 124.220 5.570 RESID 91 (D): HA 4.269 4.269 4.335 -0.066 RESID 91 (D): CA 54.501 54.501 55.137 -0.636 RESID 91 (D): CB 39.081 39.081 39.602 -0.521 RESID 91 (D): H 9.461 9.461 9.201 0.260 RESID 92 (G): N 102.404 102.404 104.230 -1.826 RESID 92 (G): CA 44.305 44.305 45.020 -0.715 RESID 92 (G): H 8.391 8.391 8.382 0.009 RESID 93 (V): N 123.090 123.090 121.498 1.592 RESID 93 (V): HA 4.002 4.002 3.858 0.144 RESID 93 (V): CA 61.266 61.266 63.016 -1.750 RESID 93 (V): CB 31.818 31.818 32.533 -0.715 RESID 93 (V): H 7.682 7.682 7.590 0.092 RESID 94 (V): N 128.414 128.414 126.371 2.043 RESID 94 (V): HA 4.134 4.134 3.878 0.256 RESID 94 (V): CA 62.340 62.340 61.670 0.670 RESID 94 (V): CB 30.116 30.116 32.084 -1.968 RESID 94 (V): H 8.400 8.400 8.292 0.108 RESID 95 (M): N 129.196 129.196 129.357 -0.161 RESID 95 (M): HA 4.352 4.352 4.879 -0.527 RESID 95 (M): CA 53.674 53.674 54.245 -0.570 RESID 95 (M): CB 36.104 36.104 36.670 -0.566 RESID 95 (M): H 9.100 9.100 8.456 0.644 RESID 96 (S): N 111.540 111.540 116.929 -5.389 RESID 96 (S): HA 5.469 5.469 5.001 0.468 RESID 96 (S): CA 55.830 55.830 57.392 -1.562 RESID 96 (S): CB 65.471 65.471 65.602 -0.131 RESID 96 (S): H 8.004 8.004 8.288 -0.284 RESID 97 (A): N 124.079 124.079 127.402 -3.323 RESID 97 (A): HA 4.788 4.788 4.672 0.116 RESID 97 (A): CA 50.399 50.399 51.911 -1.512 RESID 97 (A): CB 22.544 22.544 21.957 0.587 RESID 97 (A): H 9.145 9.145 7.966 1.179 RESID 98 (T): N 117.342 117.342 118.792 -1.450 RESID 98 (T): HA 4.823 4.823 4.327 0.496 RESID 98 (T): CA 61.053 61.053 63.169 -2.115 RESID 98 (T): CB 69.913 69.913 68.933 0.980 RESID 98 (T): H 8.754 8.754 8.386 0.368 RESID 99 (I): N 125.689 125.689 124.104 1.585 RESID 99 (I): HA 4.111 4.111 4.599 -0.488 RESID 99 (I): CA 59.369 59.369 59.843 -0.474 RESID 99 (I): CB 39.691 39.691 40.332 -0.641 RESID 99 (I): H 8.868 8.868 7.912 0.956 RESID 100 (V): N 129.871 129.871 126.962 2.909 RESID 100 (V): HA 4.666 4.666 4.013 0.653 RESID 100 (V): CA 60.867 60.867 62.133 -1.266 RESID 100 (V): CB 29.610 29.610 31.962 -2.352 RESID 100 (V): H 8.818 8.818 8.528 0.290 RESID 101 (V): N 128.299 128.299 126.260 2.039 RESID 101 (V): HA 3.369 3.369 4.290 -0.921 RESID 101 (V): CA 64.327 64.327 60.863 3.464 RESID 101 (V): CB 30.974 30.974 32.917 -1.943 RESID 101 (V): H 8.795 8.795 7.734 1.061 RESID 102 (G): N 115.466 115.466 112.798 2.668 RESID 102 (G): CA 43.680 43.680 44.126 -0.446 RESID 102 (G): H 8.393 8.393 8.471 -0.078 RESID 103 (E): N 119.459 119.459 124.840 -5.381 RESID 103 (E): HA 4.955 4.955 4.282 0.673 RESID 103 (E): CA 54.746 54.746 57.566 -2.820 RESID 103 (E): CB 32.201 32.201 30.334 1.867 RESID 103 (E): H 8.386 8.386 8.258 0.128 RESID 104 (L): N 123.881 123.881 115.595 8.286 RESID 104 (L): HA 4.700 4.700 4.576 0.124 RESID 104 (L): CA 52.567 52.567 54.222 -1.655 RESID 104 (L): CB 44.058 44.058 44.961 -0.903 RESID 104 (L): H 8.735 8.735 7.627 1.108 N HA C CA CB H RESID 3 (T): -0.885 0.301 ----- -0.808 -0.814 -0.368 RESID 4 (R): -1.625 ----- ----- ----- ----- 0.400 RESID 5 (P): ----- -0.047 ----- 1.410 1.259 ----- RESID 6 (Y): -2.174 -0.008 ----- -1.125 -0.938 -0.567 RESID 7 (L): 5.373 ----- ----- ----- -0.172 0.639 RESID 8 (G): ----- ----- ----- 0.925 ----- ----- RESID 9 (F): -1.329 0.565 ----- -0.792 -1.308 -0.007 RESID 10 (R): -2.788 -0.026 ----- -1.600 0.592 -0.381 RESID 11 (V): -4.768 0.298 ----- -1.812 -1.162 0.039 RESID 12 (A): -9.160 -0.231 ----- -1.368 0.669 0.617 RESID 13 (V): -2.054 0.437 ----- -0.312 -0.668 0.007 RESID 14 (G): 0.688 ----- ----- -2.095 ----- 0.842 RESID 15 (R): -0.605 0.389 ----- -1.184 0.213 -0.038 RESID 16 (D): 1.444 -0.020 ----- -1.500 -0.792 0.192 RESID 17 (S): 0.626 -0.123 ----- 0.289 -1.700 0.391 RESID 18 (S): 1.896 0.209 ----- -1.425 -1.193 0.595 RESID 19 (G): -0.417 ----- ----- -0.678 ----- -0.388 RESID 20 (C): 3.700 -0.198 ----- 0.036 -2.729 0.068 RESID 21 (T): 4.446 0.816 ----- -1.801 1.344 0.850 RESID 22 (T): 0.489 -0.189 ----- -0.791 0.132 0.310 RESID 23 (L): -1.902 -0.057 ----- -1.361 -2.002 0.525 RESID 24 (S): 0.149 0.538 ----- -1.794 0.091 0.688 RESID 25 (I): -0.637 -0.447 ----- 1.373 -5.502 0.751 RESID 26 (Q): 3.054 -0.015 ----- -2.333 0.168 0.476 RESID 27 (E): 0.212 ----- ----- 0.014 0.263 -0.351 RESID 28 (V): ----- 0.046 ----- 0.157 1.426 ----- RESID 29 (T): 6.434 -0.407 ----- 0.163 -0.118 -0.635 RESID 30 (Q): 10.252 -0.874 ----- 2.093 -0.771 0.731 RESID 31 (T): 2.899 0.986 ----- -2.490 2.272 -0.191 RESID 32 (Y): 0.710 0.098 ----- -3.151 -2.236 1.907 RESID 33 (T): -1.354 -0.307 ----- -1.007 -2.709 -0.224 RESID 34 (G): 3.316 ----- ----- -1.398 ----- 0.090 RESID 35 (S): -3.016 -0.229 ----- 0.139 -1.728 0.208 RESID 36 (N): -3.333 0.111 ----- -1.467 -0.489 -0.376 RESID 37 (G): 6.940 ----- ----- -1.041 ----- 0.693 RESID 38 (G): -0.459 ----- ----- -0.947 ----- -0.190 RESID 39 (A): 0.065 -0.133 ----- -0.884 -2.497 0.348 RESID 40 (D): -1.002 -0.089 ----- -0.048 -1.561 0.067 RESID 41 (L): 1.398 0.026 ----- -2.170 -3.084 0.754 RESID 42 (M): 1.080 0.019 ----- 0.040 -0.865 0.386 RESID 43 (G): -0.160 ----- ----- -2.974 ----- -0.003 RESID 44 (P): ----- 0.181 ----- -3.390 0.432 ----- RESID 45 (A): -1.495 -0.148 ----- -1.416 -0.219 -0.757 RESID 46 (F): 5.622 -0.356 ----- 1.619 -0.948 0.719 RESID 47 (A): 1.333 0.027 ----- -0.495 -0.781 1.308 RESID 48 (A): -0.806 -0.007 ----- -0.362 -1.427 -0.314 RESID 49 (G): -2.933 ----- ----- -1.090 ----- -0.163 RESID 50 (L): -1.222 -0.684 ----- -1.586 -0.530 -0.734 RESID 51 (R): -5.012 ----- ----- -1.515 -0.498 0.498 RESID 52 (V): 1.367 -0.691 ----- 1.065 -1.298 -0.049 RESID 53 (G): 2.240 ----- ----- -1.286 ----- 0.757 RESID 54 (D): 0.990 0.005 ----- 0.777 -1.235 0.287 RESID 55 (Q): -2.453 0.642 ----- -2.461 0.225 1.170 RESID 56 (L): -1.232 -0.178 ----- -0.072 0.967 0.339 RESID 57 (V): 3.619 0.009 ----- 1.322 -0.434 0.868 RESID 58 (R): -1.442 1.516 ----- -2.961 6.067 0.984 RESID 59 (F): 6.340 0.292 ----- 1.042 0.564 1.641 RESID 60 (A): 2.183 -0.680 ----- -0.550 -2.595 -0.456 RESID 61 (G): -9.981 ----- ----- -0.802 ----- 1.123 RESID 62 (Y): 4.124 0.417 ----- -1.308 3.942 0.276 RESID 63 (T): 10.464 -0.650 ----- 2.700 -4.330 1.462 RESID 64 (V): -3.623 -0.144 ----- -1.454 -1.322 -0.538 RESID 65 (T): -3.127 0.046 ----- -2.819 -0.300 0.553 RESID 66 (E): -2.801 0.154 ----- -2.526 1.100 -0.658 RESID 67 (L): 7.058 -0.656 ----- -0.630 -0.261 0.269 RESID 68 (A): -1.314 0.108 ----- -0.414 -1.244 1.128 RESID 69 (A): -1.396 -0.076 ----- -0.546 -1.022 -0.239 RESID 70 (F): 0.563 -0.239 ----- 0.690 -1.596 -0.673 RESID 71 (N): -1.524 -0.215 ----- -2.221 -2.354 0.262 RESID 72 (T): 7.829 0.180 ----- 0.266 -1.268 0.661 RESID 73 (V): 1.311 -0.033 ----- -0.078 -0.865 0.540 RESID 74 (V): 0.253 -0.034 ----- -0.727 0.286 -0.037 RESID 75 (A): -0.841 -0.126 ----- -0.651 -1.508 0.245 RESID 76 (R): -1.479 -0.423 ----- -0.436 0.458 0.418 RESID 77 (H): -3.595 0.279 ----- -1.123 0.066 0.216 RESID 78 (V): 1.610 0.111 ----- -0.329 -1.832 0.085 RESID 79 (R): 1.208 ----- ----- -1.211 -3.795 -0.912 RESID 80 (P): ----- -0.485 ----- 0.138 -0.107 ----- RESID 81 (S): 0.464 0.066 ----- 1.222 ----- -0.316 RESID 82 (A): -0.107 -0.286 ----- 0.633 -1.452 0.431 RESID 83 (S): -1.828 0.523 ----- -1.438 -1.610 -0.090 RESID 84 (I): 5.538 ----- ----- -3.459 -3.043 1.505 RESID 85 (P): ----- 0.578 ----- -0.805 -0.042 ----- RESID 86 (V): 6.606 0.403 ----- 0.101 0.010 1.247 RESID 87 (V): 5.276 0.779 ----- 0.173 -0.625 1.032 RESID 88 (F): -0.641 0.017 ----- -1.118 -2.815 1.374 RESID 89 (S): -0.508 0.145 ----- -2.522 -1.820 1.371 RESID 90 (R): 3.732 0.150 ----- -1.444 -0.563 0.591 RESID 91 (D): 5.570 -0.066 ----- -0.636 -0.521 0.260 RESID 92 (G): -1.826 ----- ----- -0.715 ----- 0.009 RESID 93 (V): 1.592 0.144 ----- -1.750 -0.715 0.092 RESID 94 (V): 2.043 0.256 ----- 0.670 -1.968 0.108 RESID 95 (M): -0.161 -0.527 ----- -0.570 -0.566 0.644 RESID 96 (S): -5.389 0.468 ----- -1.562 -0.131 -0.284 RESID 97 (A): -3.323 0.116 ----- -1.512 0.587 1.179 RESID 98 (T): -1.450 0.496 ----- -2.115 0.980 0.368 RESID 99 (I): 1.585 -0.488 ----- -0.474 -0.641 0.956 RESID 100 (V): 2.909 0.653 ----- -1.266 -2.352 0.290 RESID 101 (V): 2.039 -0.921 ----- 3.464 -1.943 1.061 RESID 102 (G): 2.668 ----- ----- -0.446 ----- -0.078 RESID 103 (E): -5.381 0.673 ----- -2.820 1.867 0.128 RESID 104 (L): 8.286 0.124 ----- -1.655 -0.903 1.108 DATA CS_STAT_INFO N RMS: 3.731 ppm Count: 97 Average Difference: -0.646 +/- 3.694 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 107 Average Difference: -0.031 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 101 Average Difference: 0.774 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.785 ppm Count: 89 Average Difference: 0.747 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 97 Average Difference: -0.336 +/- 0.599 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 113.066 9.545 RESID 2 (L): HA 4.392 4.392 4.970 -0.578 RESID 2 (L): CA 54.332 54.332 55.426 -1.095 RESID 2 (L): CB 41.317 41.317 43.652 -2.335 RESID 2 (L): H 8.535 8.535 8.234 0.301 RESID 3 (T): N 112.475 112.475 113.684 -1.209 RESID 3 (T): HA 4.777 4.777 4.606 0.171 RESID 3 (T): CA 59.259 59.259 59.889 -0.630 RESID 3 (T): CB 70.185 70.185 70.871 -0.686 RESID 3 (T): H 7.903 7.903 8.268 -0.365 RESID 4 (R): N 120.183 120.183 122.362 -2.179 RESID 4 (R): H 8.809 8.809 8.517 0.292 RESID 5 (P): HA 4.372 4.372 4.508 -0.136 RESID 5 (P): CA 65.017 65.017 63.281 1.736 RESID 5 (P): CB 31.588 31.588 29.917 1.671 RESID 6 (Y): N 120.727 120.727 122.991 -2.264 RESID 6 (Y): HA 4.634 4.634 4.659 -0.025 RESID 6 (Y): CA 56.076 56.076 57.567 -1.491 RESID 6 (Y): CB 41.054 41.054 41.745 -0.691 RESID 6 (Y): H 7.530 7.530 8.162 -0.632 RESID 7 (L): N 126.575 126.575 121.911 4.664 RESID 7 (L): CB 42.407 42.407 42.416 -0.009 RESID 7 (L): H 8.500 8.500 8.146 0.354 RESID 8 (G): CA 45.707 45.707 45.050 0.657 RESID 9 (F): N 114.612 114.612 116.607 -1.995 RESID 9 (F): HA 5.358 5.358 4.778 0.580 RESID 9 (F): CA 55.262 55.262 55.983 -0.721 RESID 9 (F): CB 39.454 39.454 40.474 -1.020 RESID 9 (F): H 7.102 7.102 7.009 0.093 RESID 10 (R): N 117.800 117.800 120.701 -2.901 RESID 10 (R): HA 4.671 4.671 4.700 -0.029 RESID 10 (R): CA 53.399 53.399 55.199 -1.800 RESID 10 (R): CB 33.815 33.815 32.841 0.974 RESID 10 (R): H 8.206 8.206 8.524 -0.318 RESID 11 (V): N 117.216 117.216 121.697 -4.481 RESID 11 (V): HA 5.167 5.167 4.822 0.345 RESID 11 (V): CA 58.190 58.190 60.677 -2.487 RESID 11 (V): CB 33.875 33.875 35.606 -1.731 RESID 11 (V): H 8.601 8.601 8.517 0.084 RESID 12 (A): N 123.025 123.025 132.626 -9.601 RESID 12 (A): HA 4.580 4.580 4.810 -0.230 RESID 12 (A): CA 49.543 49.543 50.906 -1.363 RESID 12 (A): CB 21.782 21.782 21.084 0.698 RESID 12 (A): H 8.861 8.861 8.255 0.606 RESID 13 (V): N 121.395 121.395 123.411 -2.016 RESID 13 (V): HA 4.551 4.551 4.073 0.478 RESID 13 (V): CA 61.283 61.283 61.857 -0.574 RESID 13 (V): CB 31.694 31.694 32.311 -0.617 RESID 13 (V): H 8.585 8.585 8.615 -0.030 RESID 14 (G): N 117.546 117.546 116.888 0.658 RESID 14 (G): CA 43.384 43.384 45.281 -1.897 RESID 14 (G): H 8.789 8.789 8.141 0.648 RESID 15 (R): N 120.075 120.075 119.635 0.440 RESID 15 (R): HA 5.110 5.110 4.708 0.402 RESID 15 (R): CA 53.893 53.893 55.063 -1.170 RESID 15 (R): CB 32.756 32.756 32.666 0.090 RESID 15 (R): H 8.299 8.299 8.341 -0.042 RESID 16 (D): N 123.872 123.872 120.797 3.075 RESID 16 (D): HA 4.745 4.745 4.922 -0.177 RESID 16 (D): CA 51.371 51.371 52.678 -1.307 RESID 16 (D): CB 40.752 40.752 41.537 -0.785 RESID 16 (D): H 8.619 8.619 8.375 0.244 RESID 17 (S): N 114.309 114.309 114.324 -0.015 RESID 17 (S): HA 4.196 4.196 4.287 -0.091 RESID 17 (S): CA 59.950 59.950 60.433 -0.483 RESID 17 (S): CB 61.825 61.825 63.363 -1.538 RESID 17 (S): H 8.624 8.624 8.364 0.260 RESID 18 (S): N 117.903 117.903 115.748 2.155 RESID 18 (S): HA 4.597 4.597 4.409 0.188 RESID 18 (S): CA 57.732 57.732 59.311 -1.579 RESID 18 (S): CB 63.470 63.470 63.756 -0.286 RESID 18 (S): H 8.385 8.385 8.066 0.319 RESID 19 (G): N 109.883 109.883 108.045 1.838 RESID 19 (G): CA 44.171 44.171 44.574 -0.403 RESID 19 (G): H 8.214 8.214 8.599 -0.385 RESID 20 (C): N 122.167 122.167 119.235 2.932 RESID 20 (C): HA 4.488 4.488 4.654 -0.166 RESID 20 (C): CA 58.037 58.037 57.920 0.117 RESID 20 (C): CB 26.685 26.685 30.062 -3.377 RESID 20 (C): H 8.286 8.286 8.244 0.042 RESID 21 (T): N 119.387 119.387 115.047 4.340 RESID 21 (T): HA 4.764 4.764 3.964 0.800 RESID 21 (T): CA 61.953 61.953 63.501 -1.548 RESID 21 (T): CB 68.795 68.795 67.520 1.275 RESID 21 (T): H 8.626 8.626 7.879 0.747 RESID 22 (T): N 116.611 116.611 116.252 0.359 RESID 22 (T): HA 4.513 4.513 4.680 -0.167 RESID 22 (T): CA 58.918 58.918 60.023 -1.105 RESID 22 (T): CB 71.128 71.128 70.833 0.295 RESID 22 (T): H 8.343 8.343 8.075 0.268 RESID 23 (L): N 122.893 122.893 124.439 -1.546 RESID 23 (L): HA 4.932 4.932 4.890 0.042 RESID 23 (L): CA 52.487 52.487 54.186 -1.699 RESID 23 (L): CB 42.265 42.265 44.293 -2.028 RESID 23 (L): H 9.157 9.157 8.612 0.545 RESID 24 (S): N 116.771 116.771 114.802 1.969 RESID 24 (S): HA 5.173 5.173 4.796 0.377 RESID 24 (S): CA 55.247 55.247 56.733 -1.486 RESID 24 (S): CB 64.841 64.841 64.993 -0.152 RESID 24 (S): H 8.656 8.656 7.975 0.681 RESID 25 (I): N 122.747 122.747 120.776 1.971 RESID 25 (I): HA 4.031 4.031 4.940 -0.909 RESID 25 (I): CA 61.270 61.270 59.811 1.459 RESID 25 (I): CB 34.649 34.649 39.727 -5.078 RESID 25 (I): H 9.023 9.023 8.204 0.819 RESID 26 (Q): N 129.779 129.779 124.700 5.079 RESID 26 (Q): HA 4.429 4.429 4.312 0.117 RESID 26 (Q): CA 54.587 54.587 57.561 -2.974 RESID 26 (Q): CB 30.276 30.276 29.501 0.775 RESID 26 (Q): H 9.093 9.093 8.499 0.594 RESID 27 (E): N 118.722 118.722 117.285 1.437 RESID 27 (E): CA 54.964 54.964 54.748 0.216 RESID 27 (E): CB 33.022 33.022 32.852 0.170 RESID 27 (E): H 7.479 7.479 7.981 -0.502 RESID 28 (V): HA 4.443 4.443 4.444 -0.001 RESID 28 (V): CA 61.155 61.155 60.896 0.259 RESID 28 (V): CB 33.680 33.680 32.748 0.932 RESID 29 (T): N 124.459 124.459 117.267 7.192 RESID 29 (T): HA 4.183 4.183 4.542 -0.359 RESID 29 (T): CA 62.474 62.474 61.878 0.596 RESID 29 (T): CB 68.811 68.811 69.372 -0.561 RESID 29 (T): H 8.009 8.009 8.375 -0.366 RESID 30 (Q): N 130.053 130.053 119.465 10.588 RESID 30 (Q): HA 3.522 3.522 4.504 -0.982 RESID 30 (Q): CA 58.886 58.886 56.745 2.141 RESID 30 (Q): CB 27.305 27.305 28.429 -1.124 RESID 30 (Q): H 9.321 9.321 8.320 1.001 RESID 31 (T): N 111.234 111.234 108.193 3.041 RESID 31 (T): HA 5.509 5.509 4.529 0.980 RESID 31 (T): CA 58.798 58.798 61.165 -2.367 RESID 31 (T): CB 71.374 71.374 69.589 1.785 RESID 31 (T): H 7.630 7.630 7.728 -0.098 RESID 32 (Y): N 121.998 121.998 120.946 1.052 RESID 32 (Y): HA 4.803 4.803 4.764 0.039 RESID 32 (Y): CA 54.799 54.799 57.785 -2.986 RESID 32 (Y): CB 39.718 39.718 42.082 -2.364 RESID 32 (Y): H 9.359 9.359 7.518 1.841 RESID 33 (T): N 114.039 114.039 115.819 -1.780 RESID 33 (T): HA 4.390 4.390 4.664 -0.274 RESID 33 (T): CA 59.896 59.896 61.242 -1.346 RESID 33 (T): CB 69.135 69.135 72.053 -2.918 RESID 33 (T): H 7.985 7.985 7.897 0.088 RESID 34 (G): N 113.445 113.445 109.260 4.185 RESID 34 (G): CA 44.072 44.072 45.607 -1.535 RESID 34 (G): H 8.698 8.698 8.368 0.330 RESID 35 (S): N 113.837 113.837 116.129 -2.292 RESID 35 (S): HA 4.264 4.264 4.544 -0.280 RESID 35 (S): CA 57.651 57.651 57.087 0.564 RESID 35 (S): CB 63.056 63.056 64.874 -1.818 RESID 35 (S): H 8.039 8.039 7.608 0.431 RESID 36 (N): N 119.749 119.749 121.640 -1.891 RESID 36 (N): HA 4.584 4.584 4.441 0.143 RESID 36 (N): CA 52.781 52.781 53.973 -1.192 RESID 36 (N): CB 37.186 37.186 37.355 -0.169 RESID 36 (N): H 8.767 8.767 9.075 -0.308 RESID 37 (G): N 110.628 110.628 102.848 7.780 RESID 37 (G): CA 44.585 44.585 45.346 -0.761 RESID 37 (G): H 8.496 8.496 7.703 0.793 RESID 38 (G): N 108.654 108.654 109.367 -0.713 RESID 38 (G): CA 44.100 44.100 44.977 -0.877 RESID 38 (G): H 7.955 7.955 8.086 -0.131 RESID 39 (A): N 123.326 123.326 124.165 -0.839 RESID 39 (A): HA 4.211 4.211 4.306 -0.095 RESID 39 (A): CA 50.838 50.838 51.725 -0.887 RESID 39 (A): CB 18.729 18.729 20.744 -2.014 RESID 39 (A): H 8.028 8.028 7.619 0.409 RESID 40 (D): N 119.573 119.573 121.177 -1.604 RESID 40 (D): HA 4.387 4.387 4.558 -0.171 RESID 40 (D): CA 53.994 53.994 53.739 0.255 RESID 40 (D): CB 39.627 39.627 40.639 -1.012 RESID 40 (D): H 8.261 8.261 8.207 0.054 RESID 41 (L): N 123.899 123.899 122.792 1.107 RESID 41 (L): HA 4.442 4.442 4.494 -0.052 RESID 41 (L): CA 52.221 52.221 54.596 -2.375 RESID 41 (L): CB 43.009 43.009 45.753 -2.744 RESID 41 (L): H 8.663 8.663 8.215 0.448 RESID 42 (M): N 119.684 119.684 118.573 1.111 RESID 42 (M): HA 4.730 4.730 4.793 -0.063 RESID 42 (M): CA 54.695 54.695 54.652 0.043 RESID 42 (M): CB 32.194 32.194 32.933 -0.739 RESID 42 (M): H 8.553 8.553 8.172 0.381 RESID 43 (G): N 113.052 113.052 113.630 -0.578 RESID 43 (G): CA 43.378 43.378 46.341 -2.963 RESID 43 (G): H 8.618 8.618 8.675 -0.057 RESID 44 (P): HA 4.720 4.720 4.477 0.243 RESID 44 (P): CA 61.231 61.231 64.766 -3.535 RESID 44 (P): CB 31.953 31.953 31.538 0.415 RESID 45 (A): N 120.693 120.693 122.145 -1.452 RESID 45 (A): HA 3.984 3.984 4.165 -0.181 RESID 45 (A): CA 53.804 53.804 54.737 -0.933 RESID 45 (A): CB 17.967 17.967 18.096 -0.129 RESID 45 (A): H 7.524 7.524 8.310 -0.786 RESID 46 (F): N 122.306 122.306 118.901 3.405 RESID 46 (F): HA 3.962 3.962 4.236 -0.274 RESID 46 (F): CA 60.326 60.326 59.898 0.428 RESID 46 (F): CB 38.620 38.620 38.944 -0.324 RESID 46 (F): H 8.603 8.603 8.146 0.457 RESID 47 (A): N 123.253 123.253 121.462 1.791 RESID 47 (A): HA 4.088 4.088 4.201 -0.113 RESID 47 (A): CA 53.951 53.951 54.340 -0.389 RESID 47 (A): CB 17.647 17.647 18.200 -0.553 RESID 47 (A): H 9.199 9.199 7.689 1.510 RESID 48 (A): N 117.571 117.571 119.577 -2.006 RESID 48 (A): HA 4.303 4.303 4.270 0.033 RESID 48 (A): CA 51.687 51.687 51.822 -0.135 RESID 48 (A): CB 18.772 18.772 20.094 -1.322 RESID 48 (A): H 7.262 7.262 7.331 -0.069 RESID 49 (G): N 103.229 103.229 106.812 -3.583 RESID 49 (G): CA 43.619 43.619 44.648 -1.029 RESID 49 (G): H 7.461 7.461 7.684 -0.223 RESID 50 (L): N 120.470 120.470 121.604 -1.134 RESID 50 (L): HA 3.518 3.518 4.006 -0.488 RESID 50 (L): CA 54.412 54.412 55.861 -1.449 RESID 50 (L): CB 40.955 40.955 41.088 -0.133 RESID 50 (L): H 7.224 7.224 7.831 -0.607 RESID 51 (R): N 119.645 119.645 123.730 -4.085 RESID 51 (R): CA 52.491 52.491 53.626 -1.135 RESID 51 (R): CB 33.816 33.816 34.725 -0.909 RESID 51 (R): H 8.678 8.678 7.656 1.022 RESID 52 (V): N 119.995 119.995 118.050 1.945 RESID 52 (V): HA 3.223 3.223 3.672 -0.449 RESID 52 (V): CA 64.218 64.218 63.260 0.959 RESID 52 (V): CB 30.149 30.149 31.523 -1.374 RESID 52 (V): H 8.482 8.482 8.188 0.294 RESID 53 (G): N 117.052 117.052 114.575 2.477 RESID 53 (G): CA 43.425 43.425 44.732 -1.307 RESID 53 (G): H 9.122 9.122 8.762 0.360 RESID 54 (D): N 124.203 124.203 121.939 2.264 RESID 54 (D): HA 4.833 4.833 4.819 0.014 RESID 54 (D): CA 54.734 54.734 53.914 0.820 RESID 54 (D): CB 40.279 40.279 41.533 -1.254 RESID 54 (D): H 7.848 7.848 7.674 0.174 RESID 55 (Q): N 121.703 121.703 123.228 -1.525 RESID 55 (Q): HA 4.867 4.867 4.308 0.559 RESID 55 (Q): CA 53.526 53.526 56.311 -2.785 RESID 55 (Q): CB 29.032 29.032 29.605 -0.573 RESID 55 (Q): H 9.158 9.158 8.074 1.084 RESID 56 (L): N 124.733 124.733 121.386 3.347 RESID 56 (L): HA 4.187 4.187 4.822 -0.635 RESID 56 (L): CA 55.195 55.195 54.117 1.078 RESID 56 (L): CB 42.013 42.013 42.194 -0.181 RESID 56 (L): H 8.770 8.770 8.468 0.302 RESID 57 (V): N 123.383 123.383 119.058 4.325 RESID 57 (V): HA 4.308 4.308 4.517 -0.209 RESID 57 (V): CA 63.143 63.143 61.532 1.611 RESID 57 (V): CB 32.635 32.635 33.674 -1.039 RESID 57 (V): H 8.889 8.889 8.131 0.758 RESID 58 (R): N 118.094 118.094 119.704 -1.610 RESID 58 (R): HA 5.338 5.338 3.990 1.348 RESID 58 (R): CA 54.212 54.212 57.400 -3.188 RESID 58 (R): CB 34.613 34.613 29.014 5.599 RESID 58 (R): H 8.531 8.531 7.726 0.805 RESID 59 (F): N 123.332 123.332 117.189 6.143 RESID 59 (F): HA 4.935 4.935 4.640 0.295 RESID 59 (F): CA 56.856 56.856 56.125 0.731 RESID 59 (F): CB 42.971 42.971 42.412 0.559 RESID 59 (F): H 9.295 9.295 7.768 1.527 RESID 60 (A): N 127.537 127.537 126.451 1.086 RESID 60 (A): HA 3.587 3.587 4.060 -0.473 RESID 60 (A): CA 52.374 52.374 52.219 0.155 RESID 60 (A): CB 15.473 15.473 17.549 -2.076 RESID 60 (A): H 8.356 8.356 7.710 0.646 RESID 61 (G): N 103.058 103.058 110.828 -7.770 RESID 61 (G): CA 43.787 43.787 44.654 -0.867 RESID 61 (G): H 9.178 9.178 8.138 1.040 RESID 62 (Y): N 120.218 120.218 116.528 3.690 RESID 62 (Y): HA 4.630 4.630 4.024 0.606 RESID 62 (Y): CA 56.577 56.577 58.669 -2.092 RESID 62 (Y): CB 38.892 38.892 35.639 3.253 RESID 62 (Y): H 7.888 7.888 7.666 0.222 RESID 63 (T): N 120.933 120.933 111.661 9.272 RESID 63 (T): HA 4.479 4.479 4.859 -0.380 RESID 63 (T): CA 62.851 62.851 60.472 2.379 RESID 63 (T): CB 67.848 67.848 72.113 -4.265 RESID 63 (T): H 9.108 9.108 7.686 1.422 RESID 64 (V): N 121.039 121.039 124.752 -3.713 RESID 64 (V): HA 4.599 4.599 4.457 0.142 RESID 64 (V): CA 58.867 58.867 60.621 -1.754 RESID 64 (V): CB 33.004 33.004 34.195 -1.191 RESID 64 (V): H 7.782 7.782 8.658 -0.876 RESID 65 (T): N 114.373 114.373 118.618 -4.245 RESID 65 (T): HA 4.452 4.452 4.213 0.239 RESID 65 (T): CA 60.536 60.536 64.689 -4.153 RESID 65 (T): CB 69.037 69.037 69.466 -0.429 RESID 65 (T): H 9.053 9.053 8.610 0.443 RESID 66 (E): N 115.766 115.766 116.471 -0.705 RESID 66 (E): HA 4.563 4.563 4.418 0.145 RESID 66 (E): CA 53.387 53.387 55.985 -2.598 RESID 66 (E): CB 31.565 31.565 30.993 0.572 RESID 66 (E): H 7.345 7.345 7.735 -0.390 RESID 67 (L): N 124.674 124.674 117.844 6.830 RESID 67 (L): HA 3.934 3.934 4.489 -0.555 RESID 67 (L): CA 57.535 57.535 58.112 -0.577 RESID 67 (L): CB 41.053 41.053 41.420 -0.367 RESID 67 (L): H 8.906 8.906 8.527 0.379 RESID 68 (A): N 120.493 120.493 121.272 -0.779 RESID 68 (A): HA 4.136 4.136 4.012 0.124 RESID 68 (A): CA 54.674 54.674 55.031 -0.357 RESID 68 (A): CB 16.521 16.521 17.869 -1.347 RESID 68 (A): H 9.022 9.022 8.349 0.673 RESID 69 (A): N 119.695 119.695 121.256 -1.561 RESID 69 (A): HA 4.162 4.162 4.199 -0.037 RESID 69 (A): CA 54.020 54.020 54.566 -0.547 RESID 69 (A): CB 17.663 17.663 18.649 -0.986 RESID 69 (A): H 7.258 7.258 7.684 -0.426 RESID 70 (F): N 119.274 119.274 119.544 -0.270 RESID 70 (F): HA 3.959 3.959 4.217 -0.258 RESID 70 (F): CA 60.960 60.960 60.898 0.062 RESID 70 (F): CB 38.432 38.432 39.719 -1.287 RESID 70 (F): H 7.769 7.769 7.850 -0.081 RESID 71 (N): N 117.363 117.363 118.833 -1.470 RESID 71 (N): HA 4.102 4.102 4.487 -0.385 RESID 71 (N): CA 54.697 54.697 57.028 -2.330 RESID 71 (N): CB 36.073 36.073 38.662 -2.589 RESID 71 (N): H 8.801 8.801 8.455 0.346 RESID 72 (T): N 119.746 119.746 115.419 4.327 RESID 72 (T): HA 4.220 4.220 4.101 0.119 RESID 72 (T): CA 65.927 65.927 66.089 -0.162 RESID 72 (T): CB 67.600 67.600 68.837 -1.237 RESID 72 (T): H 8.109 8.109 7.506 0.603 RESID 73 (V): N 123.156 123.156 122.335 0.821 RESID 73 (V): HA 3.455 3.455 3.726 -0.271 RESID 73 (V): CA 66.156 66.156 66.069 0.087 RESID 73 (V): CB 30.336 30.336 31.108 -0.772 RESID 73 (V): H 7.744 7.744 7.329 0.415 RESID 74 (V): N 120.420 120.420 119.583 0.837 RESID 74 (V): HA 3.366 3.366 3.465 -0.099 RESID 74 (V): CA 65.598 65.598 65.743 -0.145 RESID 74 (V): CB 30.485 30.485 31.136 -0.651 RESID 74 (V): H 8.154 8.154 8.165 -0.011 RESID 75 (A): N 120.206 120.206 121.758 -1.552 RESID 75 (A): HA 3.995 3.995 4.047 -0.052 RESID 75 (A): CA 53.999 53.999 54.973 -0.974 RESID 75 (A): CB 16.964 16.964 18.420 -1.456 RESID 75 (A): H 7.788 7.788 7.919 -0.131 RESID 76 (R): N 114.701 114.701 115.834 -1.133 RESID 76 (R): HA 4.085 4.085 4.208 -0.123 RESID 76 (R): CA 56.982 56.982 57.285 -0.303 RESID 76 (R): CB 30.684 30.684 30.075 0.609 RESID 76 (R): H 7.705 7.705 7.626 0.079 RESID 77 (H): N 112.695 112.695 117.878 -5.183 RESID 77 (H): HA 4.810 4.810 4.481 0.329 RESID 77 (H): CA 56.161 56.161 56.645 -0.484 RESID 77 (H): CB 31.033 31.033 30.232 0.801 RESID 77 (H): H 8.123 8.123 7.954 0.169 RESID 78 (V): N 119.219 119.219 121.848 -2.629 RESID 78 (V): HA 3.893 3.893 3.671 0.223 RESID 78 (V): CA 63.565 63.565 64.643 -1.078 RESID 78 (V): CB 29.128 29.128 30.525 -1.397 RESID 78 (V): H 8.034 8.034 7.886 0.148 RESID 79 (R): N 126.908 126.908 127.066 -0.158 RESID 79 (R): CA 51.361 51.361 52.710 -1.349 RESID 79 (R): CB 30.191 30.191 34.036 -3.845 RESID 79 (R): H 7.023 7.023 8.412 -1.389 RESID 80 (P): HA 4.025 4.025 4.605 -0.580 RESID 80 (P): CA 63.570 63.570 63.363 0.207 RESID 80 (P): CB 31.212 31.212 31.645 -0.433 RESID 81 (S): N 115.039 115.039 114.803 0.236 RESID 81 (S): HA 4.047 4.047 4.024 0.023 RESID 81 (S): CA 60.713 60.713 58.877 1.835 RESID 81 (S): H 8.210 8.210 8.381 -0.171 RESID 82 (A): N 123.546 123.546 123.977 -0.431 RESID 82 (A): HA 4.346 4.346 4.628 -0.282 RESID 82 (A): CA 51.506 51.506 51.313 0.193 RESID 82 (A): CB 19.095 19.095 20.229 -1.134 RESID 82 (A): H 7.770 7.770 7.372 0.398 RESID 83 (S): N 116.753 116.753 118.998 -2.245 RESID 83 (S): HA 5.129 5.129 5.448 -0.319 RESID 83 (S): CA 56.582 56.582 57.326 -0.744 RESID 83 (S): CB 62.554 62.554 64.954 -2.400 RESID 83 (S): H 8.524 8.524 8.575 -0.051 RESID 84 (I): N 126.985 126.985 117.495 9.490 RESID 84 (I): CA 54.786 54.786 57.870 -3.084 RESID 84 (I): CB 38.424 38.424 40.262 -1.838 RESID 84 (I): H 9.599 9.599 8.147 1.452 RESID 85 (P): HA 4.945 4.945 4.534 0.411 RESID 85 (P): CA 61.554 61.554 62.604 -1.050 RESID 85 (P): CB 31.427 31.427 32.298 -0.871 RESID 86 (V): N 123.811 123.811 121.334 2.477 RESID 86 (V): HA 4.849 4.849 4.434 0.415 RESID 86 (V): CA 59.773 59.773 60.103 -0.330 RESID 86 (V): CB 34.644 34.644 35.963 -1.319 RESID 86 (V): H 9.033 9.033 7.927 1.106 RESID 87 (V): N 127.839 127.839 126.060 1.779 RESID 87 (V): HA 4.972 4.972 4.310 0.662 RESID 87 (V): CA 60.693 60.693 61.291 -0.598 RESID 87 (V): CB 32.418 32.418 31.598 0.820 RESID 87 (V): H 9.132 9.132 8.520 0.612 RESID 88 (F): N 127.301 127.301 126.370 0.931 RESID 88 (F): HA 5.618 5.618 5.572 0.047 RESID 88 (F): CA 54.211 54.211 54.556 -0.345 RESID 88 (F): CB 41.002 41.002 42.312 -1.310 RESID 88 (F): H 9.248 9.248 7.864 1.384 RESID 89 (S): N 113.734 113.734 115.075 -1.341 RESID 89 (S): HA 5.336 5.336 4.946 0.390 RESID 89 (S): CA 54.452 54.452 56.797 -2.345 RESID 89 (S): CB 64.474 64.474 65.878 -1.404 RESID 89 (S): H 9.689 9.689 8.228 1.461 RESID 90 (R): N 128.114 128.114 125.488 2.626 RESID 90 (R): HA 4.747 4.747 4.651 0.096 RESID 90 (R): CA 54.122 54.122 55.331 -1.209 RESID 90 (R): CB 32.336 32.336 31.443 0.893 RESID 90 (R): H 8.561 8.561 8.070 0.491 RESID 91 (D): N 129.790 129.790 124.849 4.941 RESID 91 (D): HA 4.269 4.269 4.264 0.005 RESID 91 (D): CA 54.501 54.501 55.223 -0.722 RESID 91 (D): CB 39.081 39.081 38.866 0.215 RESID 91 (D): H 9.461 9.461 8.810 0.651 RESID 92 (G): N 102.404 102.404 102.644 -0.240 RESID 92 (G): CA 44.305 44.305 44.846 -0.541 RESID 92 (G): H 8.391 8.391 7.955 0.436 RESID 93 (V): N 123.090 123.090 121.728 1.362 RESID 93 (V): HA 4.002 4.002 3.838 0.164 RESID 93 (V): CA 61.266 61.266 63.526 -2.260 RESID 93 (V): CB 31.818 31.818 32.572 -0.754 RESID 93 (V): H 7.682 7.682 7.326 0.356 RESID 94 (V): N 128.414 128.414 125.580 2.834 RESID 94 (V): HA 4.134 4.134 3.718 0.416 RESID 94 (V): CA 62.340 62.340 60.968 1.371 RESID 94 (V): CB 30.116 30.116 32.022 -1.906 RESID 94 (V): H 8.400 8.400 8.179 0.221 RESID 95 (M): N 129.196 129.196 128.280 0.916 RESID 95 (M): HA 4.352 4.352 4.714 -0.362 RESID 95 (M): CA 53.674 53.674 54.078 -0.404 RESID 95 (M): CB 36.104 36.104 36.871 -0.767 RESID 95 (M): H 9.100 9.100 7.883 1.217 RESID 96 (S): N 111.540 111.540 117.260 -5.720 RESID 96 (S): HA 5.469 5.469 5.340 0.129 RESID 96 (S): CA 55.830 55.830 56.796 -0.966 RESID 96 (S): CB 65.471 65.471 65.753 -0.282 RESID 96 (S): H 8.004 8.004 8.249 -0.245 RESID 97 (A): N 124.079 124.079 128.283 -4.204 RESID 97 (A): HA 4.788 4.788 4.783 0.005 RESID 97 (A): CA 50.399 50.399 51.792 -1.393 RESID 97 (A): CB 22.544 22.544 21.988 0.556 RESID 97 (A): H 9.145 9.145 8.407 0.738 RESID 98 (T): N 117.342 117.342 118.279 -0.937 RESID 98 (T): HA 4.823 4.823 4.360 0.463 RESID 98 (T): CA 61.053 61.053 62.602 -1.549 RESID 98 (T): CB 69.913 69.913 68.953 0.960 RESID 98 (T): H 8.754 8.754 8.452 0.302 RESID 99 (I): N 125.689 125.689 128.165 -2.476 RESID 99 (I): HA 4.111 4.111 4.394 -0.283 RESID 99 (I): CA 59.369 59.369 60.272 -0.903 RESID 99 (I): CB 39.691 39.691 40.234 -0.543 RESID 99 (I): H 8.868 8.868 8.037 0.831 RESID 100 (V): N 129.871 129.871 123.178 6.693 RESID 100 (V): HA 4.666 4.666 4.399 0.267 RESID 100 (V): CA 60.867 60.867 61.539 -0.672 RESID 100 (V): CB 29.610 29.610 32.085 -2.475 RESID 100 (V): H 8.818 8.818 8.298 0.520 RESID 101 (V): N 128.299 128.299 127.639 0.660 RESID 101 (V): HA 3.369 3.369 4.263 -0.894 RESID 101 (V): CA 64.327 64.327 61.861 2.466 RESID 101 (V): CB 30.974 30.974 33.715 -2.741 RESID 101 (V): H 8.795 8.795 7.771 1.024 RESID 102 (G): N 115.466 115.466 112.975 2.491 RESID 102 (G): CA 43.680 43.680 44.255 -0.575 RESID 102 (G): H 8.393 8.393 8.532 -0.139 RESID 103 (E): N 119.459 119.459 125.563 -6.104 RESID 103 (E): HA 4.955 4.955 4.260 0.695 RESID 103 (E): CA 54.746 54.746 57.933 -3.187 RESID 103 (E): CB 32.201 32.201 30.079 2.122 RESID 103 (E): H 8.386 8.386 8.668 -0.282 RESID 104 (L): N 123.881 123.881 119.713 4.168 RESID 104 (L): HA 4.700 4.700 4.552 0.148 RESID 104 (L): CA 52.567 52.567 53.806 -1.239 RESID 104 (L): CB 44.058 44.058 40.257 3.801 RESID 104 (L): H 8.735 8.735 7.688 1.047 N HA C CA CB H RESID 3 (T): -1.209 0.171 ----- -0.630 -0.686 -0.365 RESID 4 (R): -2.179 ----- ----- ----- ----- 0.292 RESID 5 (P): ----- -0.136 ----- 1.736 1.671 ----- RESID 6 (Y): -2.264 -0.025 ----- -1.491 -0.691 -0.632 RESID 7 (L): 4.664 ----- ----- ----- -0.009 0.354 RESID 8 (G): ----- ----- ----- 0.657 ----- ----- RESID 9 (F): -1.995 0.580 ----- -0.721 -1.020 0.093 RESID 10 (R): -2.901 -0.029 ----- -1.800 0.974 -0.318 RESID 11 (V): -4.481 0.345 ----- -2.487 -1.731 0.084 RESID 12 (A): -9.601 -0.230 ----- -1.363 0.698 0.606 RESID 13 (V): -2.016 0.478 ----- -0.574 -0.617 -0.030 RESID 14 (G): 0.658 ----- ----- -1.897 ----- 0.648 RESID 15 (R): 0.440 0.402 ----- -1.170 0.090 -0.042 RESID 16 (D): 3.075 -0.177 ----- -1.307 -0.785 0.244 RESID 17 (S): -0.015 -0.091 ----- -0.483 -1.538 0.260 RESID 18 (S): 2.155 0.188 ----- -1.579 -0.286 0.319 RESID 19 (G): 1.838 ----- ----- -0.403 ----- -0.385 RESID 20 (C): 2.932 -0.166 ----- 0.117 -3.377 0.042 RESID 21 (T): 4.340 0.800 ----- -1.548 1.275 0.747 RESID 22 (T): 0.359 -0.167 ----- -1.105 0.295 0.268 RESID 23 (L): -1.546 0.042 ----- -1.699 -2.028 0.545 RESID 24 (S): 1.969 0.377 ----- -1.486 -0.152 0.681 RESID 25 (I): 1.971 -0.909 ----- 1.459 -5.078 0.819 RESID 26 (Q): 5.079 0.117 ----- -2.974 0.775 0.594 RESID 27 (E): 1.437 ----- ----- 0.216 0.170 -0.502 RESID 28 (V): ----- -0.001 ----- 0.259 0.932 ----- RESID 29 (T): 7.192 -0.359 ----- 0.596 -0.561 -0.366 RESID 30 (Q): 10.588 -0.982 ----- 2.141 -1.124 1.001 RESID 31 (T): 3.041 0.980 ----- -2.367 1.785 -0.098 RESID 32 (Y): 1.052 0.039 ----- -2.986 -2.364 1.841 RESID 33 (T): -1.780 -0.274 ----- -1.346 -2.918 0.088 RESID 34 (G): 4.185 ----- ----- -1.535 ----- 0.330 RESID 35 (S): -2.292 -0.280 ----- 0.564 -1.818 0.431 RESID 36 (N): -1.891 0.143 ----- -1.192 -0.169 -0.308 RESID 37 (G): 7.780 ----- ----- -0.761 ----- 0.793 RESID 38 (G): -0.713 ----- ----- -0.877 ----- -0.131 RESID 39 (A): -0.839 -0.095 ----- -0.887 -2.014 0.409 RESID 40 (D): -1.604 -0.171 ----- 0.255 -1.012 0.054 RESID 41 (L): 1.107 -0.052 ----- -2.375 -2.744 0.448 RESID 42 (M): 1.111 -0.063 ----- 0.043 -0.739 0.381 RESID 43 (G): -0.578 ----- ----- -2.963 ----- -0.057 RESID 44 (P): ----- 0.243 ----- -3.535 0.415 ----- RESID 45 (A): -1.452 -0.181 ----- -0.933 -0.129 -0.786 RESID 46 (F): 3.405 -0.274 ----- 0.428 -0.324 0.457 RESID 47 (A): 1.791 -0.113 ----- -0.389 -0.553 1.510 RESID 48 (A): -2.006 0.033 ----- -0.135 -1.322 -0.069 RESID 49 (G): -3.583 ----- ----- -1.029 ----- -0.223 RESID 50 (L): -1.134 -0.488 ----- -1.449 -0.133 -0.607 RESID 51 (R): -4.085 ----- ----- -1.135 -0.909 1.022 RESID 52 (V): 1.945 -0.449 ----- 0.959 -1.374 0.294 RESID 53 (G): 2.477 ----- ----- -1.307 ----- 0.360 RESID 54 (D): 2.264 0.014 ----- 0.820 -1.254 0.174 RESID 55 (Q): -1.525 0.559 ----- -2.785 -0.573 1.084 RESID 56 (L): 3.347 -0.635 ----- 1.078 -0.181 0.302 RESID 57 (V): 4.325 -0.209 ----- 1.611 -1.039 0.758 RESID 58 (R): -1.610 1.348 ----- -3.188 5.599 0.805 RESID 59 (F): 6.143 0.295 ----- 0.731 0.559 1.527 RESID 60 (A): 1.086 -0.473 ----- 0.155 -2.076 0.646 RESID 61 (G): -7.770 ----- ----- -0.867 ----- 1.040 RESID 62 (Y): 3.690 0.606 ----- -2.092 3.253 0.222 RESID 63 (T): 9.272 -0.380 ----- 2.379 -4.265 1.422 RESID 64 (V): -3.713 0.142 ----- -1.754 -1.191 -0.876 RESID 65 (T): -4.245 0.239 ----- -4.153 -0.429 0.443 RESID 66 (E): -0.705 0.145 ----- -2.598 0.572 -0.390 RESID 67 (L): 6.830 -0.555 ----- -0.577 -0.367 0.379 RESID 68 (A): -0.779 0.124 ----- -0.357 -1.347 0.673 RESID 69 (A): -1.561 -0.037 ----- -0.547 -0.986 -0.426 RESID 70 (F): -0.270 -0.258 ----- 0.062 -1.287 -0.081 RESID 71 (N): -1.470 -0.385 ----- -2.330 -2.589 0.346 RESID 72 (T): 4.327 0.119 ----- -0.162 -1.237 0.603 RESID 73 (V): 0.821 -0.271 ----- 0.087 -0.772 0.415 RESID 74 (V): 0.837 -0.099 ----- -0.145 -0.651 -0.011 RESID 75 (A): -1.552 -0.052 ----- -0.974 -1.456 -0.131 RESID 76 (R): -1.133 -0.123 ----- -0.303 0.609 0.079 RESID 77 (H): -5.183 0.329 ----- -0.484 0.801 0.169 RESID 78 (V): -2.629 0.223 ----- -1.078 -1.397 0.148 RESID 79 (R): -0.158 ----- ----- -1.349 -3.845 -1.389 RESID 80 (P): ----- -0.580 ----- 0.207 -0.433 ----- RESID 81 (S): 0.236 0.023 ----- 1.835 ----- -0.171 RESID 82 (A): -0.431 -0.282 ----- 0.193 -1.134 0.398 RESID 83 (S): -2.245 -0.319 ----- -0.744 -2.400 -0.051 RESID 84 (I): 9.490 ----- ----- -3.084 -1.838 1.452 RESID 85 (P): ----- 0.411 ----- -1.050 -0.871 ----- RESID 86 (V): 2.477 0.415 ----- -0.330 -1.319 1.106 RESID 87 (V): 1.779 0.662 ----- -0.598 0.820 0.612 RESID 88 (F): 0.931 0.047 ----- -0.345 -1.310 1.384 RESID 89 (S): -1.341 0.390 ----- -2.345 -1.404 1.461 RESID 90 (R): 2.626 0.096 ----- -1.209 0.893 0.491 RESID 91 (D): 4.941 0.005 ----- -0.722 0.215 0.651 RESID 92 (G): -0.240 ----- ----- -0.541 ----- 0.436 RESID 93 (V): 1.362 0.164 ----- -2.260 -0.754 0.356 RESID 94 (V): 2.834 0.416 ----- 1.371 -1.906 0.221 RESID 95 (M): 0.916 -0.362 ----- -0.404 -0.767 1.217 RESID 96 (S): -5.720 0.129 ----- -0.966 -0.282 -0.245 RESID 97 (A): -4.204 0.005 ----- -1.393 0.556 0.738 RESID 98 (T): -0.937 0.463 ----- -1.549 0.960 0.302 RESID 99 (I): -2.476 -0.283 ----- -0.903 -0.543 0.831 RESID 100 (V): 6.693 0.267 ----- -0.672 -2.475 0.520 RESID 101 (V): 0.660 -0.894 ----- 2.466 -2.741 1.024 RESID 102 (G): 2.491 ----- ----- -0.575 ----- -0.139 RESID 103 (E): -6.104 0.695 ----- -3.187 2.122 -0.282 RESID 104 (L): 4.168 0.148 ----- -1.239 3.801 1.047 DATA CS_STAT_INFO N RMS: 3.748 ppm Count: 97 Average Difference: -0.645 +/- 3.711 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 107 Average Difference: -0.017 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 101 Average Difference: 0.796 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 89 Average Difference: 0.650 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 97 Average Difference: -0.337 +/- 0.577 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 113.989 8.622 RESID 2 (L): HA 4.392 4.392 4.780 -0.388 RESID 2 (L): CA 54.332 54.332 54.954 -0.622 RESID 2 (L): CB 41.317 41.317 43.988 -2.671 RESID 2 (L): H 8.535 8.535 8.093 0.442 RESID 3 (T): N 112.475 112.475 113.530 -1.055 RESID 3 (T): HA 4.777 4.777 4.544 0.233 RESID 3 (T): CA 59.259 59.259 60.920 -1.661 RESID 3 (T): CB 70.185 70.185 71.219 -1.034 RESID 3 (T): H 7.903 7.903 8.244 -0.341 RESID 4 (R): N 120.183 120.183 124.087 -3.904 RESID 4 (R): H 8.809 8.809 8.200 0.609 RESID 5 (P): HA 4.372 4.372 4.430 -0.058 RESID 5 (P): CA 65.017 65.017 63.295 1.722 RESID 5 (P): CB 31.588 31.588 30.455 1.133 RESID 6 (Y): N 120.727 120.727 122.322 -1.595 RESID 6 (Y): HA 4.634 4.634 4.619 0.015 RESID 6 (Y): CA 56.076 56.076 57.606 -1.530 RESID 6 (Y): CB 41.054 41.054 40.719 0.335 RESID 6 (Y): H 7.530 7.530 8.060 -0.530 RESID 7 (L): N 126.575 126.575 124.853 1.722 RESID 7 (L): CB 42.407 42.407 42.834 -0.427 RESID 7 (L): H 8.500 8.500 8.510 -0.010 RESID 8 (G): CA 45.707 45.707 45.217 0.490 RESID 9 (F): N 114.612 114.612 116.375 -1.763 RESID 9 (F): HA 5.358 5.358 4.771 0.587 RESID 9 (F): CA 55.262 55.262 56.526 -1.264 RESID 9 (F): CB 39.454 39.454 40.857 -1.403 RESID 9 (F): H 7.102 7.102 7.296 -0.194 RESID 10 (R): N 117.800 117.800 120.734 -2.934 RESID 10 (R): HA 4.671 4.671 4.726 -0.055 RESID 10 (R): CA 53.399 53.399 54.881 -1.482 RESID 10 (R): CB 33.815 33.815 32.958 0.857 RESID 10 (R): H 8.206 8.206 8.544 -0.338 RESID 11 (V): N 117.216 117.216 118.010 -0.794 RESID 11 (V): HA 5.167 5.167 5.024 0.143 RESID 11 (V): CA 58.190 58.190 60.209 -2.019 RESID 11 (V): CB 33.875 33.875 33.982 -0.107 RESID 11 (V): H 8.601 8.601 8.394 0.207 RESID 12 (A): N 123.025 123.025 130.508 -7.483 RESID 12 (A): HA 4.580 4.580 4.816 -0.236 RESID 12 (A): CA 49.543 49.543 50.720 -1.177 RESID 12 (A): CB 21.782 21.782 20.723 1.060 RESID 12 (A): H 8.861 8.861 8.122 0.739 RESID 13 (V): N 121.395 121.395 123.962 -2.567 RESID 13 (V): HA 4.551 4.551 4.018 0.533 RESID 13 (V): CA 61.283 61.283 62.640 -1.357 RESID 13 (V): CB 31.694 31.694 32.149 -0.455 RESID 13 (V): H 8.585 8.585 8.791 -0.206 RESID 14 (G): N 117.546 117.546 116.762 0.784 RESID 14 (G): CA 43.384 43.384 45.416 -2.032 RESID 14 (G): H 8.789 8.789 8.239 0.550 RESID 15 (R): N 120.075 120.075 121.212 -1.137 RESID 15 (R): HA 5.110 5.110 4.744 0.366 RESID 15 (R): CA 53.893 53.893 55.074 -1.181 RESID 15 (R): CB 32.756 32.756 32.608 0.148 RESID 15 (R): H 8.299 8.299 8.369 -0.070 RESID 16 (D): N 123.872 123.872 119.761 4.111 RESID 16 (D): HA 4.745 4.745 4.747 -0.002 RESID 16 (D): CA 51.371 51.371 52.946 -1.575 RESID 16 (D): CB 40.752 40.752 41.816 -1.064 RESID 16 (D): H 8.619 8.619 8.470 0.149 RESID 17 (S): N 114.309 114.309 114.191 0.118 RESID 17 (S): HA 4.196 4.196 4.248 -0.052 RESID 17 (S): CA 59.950 59.950 60.255 -0.305 RESID 17 (S): CB 61.825 61.825 63.495 -1.670 RESID 17 (S): H 8.624 8.624 8.311 0.313 RESID 18 (S): N 117.903 117.903 115.910 1.993 RESID 18 (S): HA 4.597 4.597 4.446 0.151 RESID 18 (S): CA 57.732 57.732 59.119 -1.387 RESID 18 (S): CB 63.470 63.470 64.597 -1.127 RESID 18 (S): H 8.385 8.385 7.669 0.716 RESID 19 (G): N 109.883 109.883 109.771 0.112 RESID 19 (G): CA 44.171 44.171 44.630 -0.459 RESID 19 (G): H 8.214 8.214 8.333 -0.119 RESID 20 (C): N 122.167 122.167 119.791 2.376 RESID 20 (C): HA 4.488 4.488 4.670 -0.182 RESID 20 (C): CA 58.037 58.037 56.903 1.134 RESID 20 (C): CB 26.685 26.685 28.847 -2.162 RESID 20 (C): H 8.286 8.286 8.203 0.083 RESID 21 (T): N 119.387 119.387 115.760 3.627 RESID 21 (T): HA 4.764 4.764 3.931 0.833 RESID 21 (T): CA 61.953 61.953 63.641 -1.688 RESID 21 (T): CB 68.795 68.795 67.685 1.110 RESID 21 (T): H 8.626 8.626 7.997 0.629 RESID 22 (T): N 116.611 116.611 115.927 0.684 RESID 22 (T): HA 4.513 4.513 4.789 -0.276 RESID 22 (T): CA 58.918 58.918 59.701 -0.783 RESID 22 (T): CB 71.128 71.128 71.371 -0.243 RESID 22 (T): H 8.343 8.343 8.065 0.278 RESID 23 (L): N 122.893 122.893 124.143 -1.250 RESID 23 (L): HA 4.932 4.932 4.935 -0.003 RESID 23 (L): CA 52.487 52.487 53.964 -1.477 RESID 23 (L): CB 42.265 42.265 44.822 -2.557 RESID 23 (L): H 9.157 9.157 8.664 0.493 RESID 24 (S): N 116.771 116.771 115.553 1.218 RESID 24 (S): HA 5.173 5.173 4.817 0.356 RESID 24 (S): CA 55.247 55.247 57.205 -1.958 RESID 24 (S): CB 64.841 64.841 64.823 0.018 RESID 24 (S): H 8.656 8.656 8.087 0.569 RESID 25 (I): N 122.747 122.747 124.196 -1.449 RESID 25 (I): HA 4.031 4.031 4.786 -0.755 RESID 25 (I): CA 61.270 61.270 59.088 2.182 RESID 25 (I): CB 34.649 34.649 37.155 -2.506 RESID 25 (I): H 9.023 9.023 8.041 0.982 RESID 26 (Q): N 129.779 129.779 126.539 3.240 RESID 26 (Q): HA 4.429 4.429 4.311 0.118 RESID 26 (Q): CA 54.587 54.587 57.606 -3.019 RESID 26 (Q): CB 30.276 30.276 29.755 0.521 RESID 26 (Q): H 9.093 9.093 8.531 0.562 RESID 27 (E): N 118.722 118.722 117.603 1.119 RESID 27 (E): CA 54.964 54.964 54.115 0.849 RESID 27 (E): CB 33.022 33.022 32.576 0.446 RESID 27 (E): H 7.479 7.479 8.028 -0.549 RESID 28 (V): HA 4.443 4.443 4.410 0.033 RESID 28 (V): CA 61.155 61.155 61.381 -0.226 RESID 28 (V): CB 33.680 33.680 32.775 0.905 RESID 29 (T): N 124.459 124.459 118.280 6.179 RESID 29 (T): HA 4.183 4.183 4.500 -0.317 RESID 29 (T): CA 62.474 62.474 62.372 0.102 RESID 29 (T): CB 68.811 68.811 68.528 0.283 RESID 29 (T): H 8.009 8.009 8.485 -0.476 RESID 30 (Q): N 130.053 130.053 119.038 11.015 RESID 30 (Q): HA 3.522 3.522 4.416 -0.894 RESID 30 (Q): CA 58.886 58.886 56.786 2.100 RESID 30 (Q): CB 27.305 27.305 28.560 -1.255 RESID 30 (Q): H 9.321 9.321 8.334 0.987 RESID 31 (T): N 111.234 111.234 107.381 3.853 RESID 31 (T): HA 5.509 5.509 4.519 0.990 RESID 31 (T): CA 58.798 58.798 61.023 -2.225 RESID 31 (T): CB 71.374 71.374 69.170 2.204 RESID 31 (T): H 7.630 7.630 7.663 -0.033 RESID 32 (Y): N 121.998 121.998 121.256 0.742 RESID 32 (Y): HA 4.803 4.803 4.702 0.101 RESID 32 (Y): CA 54.799 54.799 57.977 -3.178 RESID 32 (Y): CB 39.718 39.718 41.895 -2.177 RESID 32 (Y): H 9.359 9.359 7.471 1.888 RESID 33 (T): N 114.039 114.039 116.670 -2.631 RESID 33 (T): HA 4.390 4.390 4.655 -0.265 RESID 33 (T): CA 59.896 59.896 61.542 -1.646 RESID 33 (T): CB 69.135 69.135 72.282 -3.147 RESID 33 (T): H 7.985 7.985 7.824 0.161 RESID 34 (G): N 113.445 113.445 110.201 3.244 RESID 34 (G): CA 44.072 44.072 45.856 -1.784 RESID 34 (G): H 8.698 8.698 8.418 0.280 RESID 35 (S): N 113.837 113.837 117.324 -3.487 RESID 35 (S): HA 4.264 4.264 4.691 -0.427 RESID 35 (S): CA 57.651 57.651 56.858 0.793 RESID 35 (S): CB 63.056 63.056 64.219 -1.163 RESID 35 (S): H 8.039 8.039 7.949 0.090 RESID 36 (N): N 119.749 119.749 121.955 -2.206 RESID 36 (N): HA 4.584 4.584 4.402 0.182 RESID 36 (N): CA 52.781 52.781 54.463 -1.682 RESID 36 (N): CB 37.186 37.186 37.961 -0.774 RESID 36 (N): H 8.767 8.767 9.110 -0.343 RESID 37 (G): N 110.628 110.628 103.695 6.933 RESID 37 (G): CA 44.585 44.585 45.434 -0.849 RESID 37 (G): H 8.496 8.496 7.708 0.788 RESID 38 (G): N 108.654 108.654 109.034 -0.380 RESID 38 (G): CA 44.100 44.100 45.211 -1.111 RESID 38 (G): H 7.955 7.955 8.074 -0.119 RESID 39 (A): N 123.326 123.326 124.304 -0.978 RESID 39 (A): HA 4.211 4.211 4.372 -0.161 RESID 39 (A): CA 50.838 50.838 51.796 -0.958 RESID 39 (A): CB 18.729 18.729 20.472 -1.743 RESID 39 (A): H 8.028 8.028 7.826 0.202 RESID 40 (D): N 119.573 119.573 119.797 -0.224 RESID 40 (D): HA 4.387 4.387 4.480 -0.093 RESID 40 (D): CA 53.994 53.994 53.770 0.224 RESID 40 (D): CB 39.627 39.627 40.233 -0.605 RESID 40 (D): H 8.261 8.261 8.134 0.127 RESID 41 (L): N 123.899 123.899 122.806 1.093 RESID 41 (L): HA 4.442 4.442 4.299 0.143 RESID 41 (L): CA 52.221 52.221 54.820 -2.599 RESID 41 (L): CB 43.009 43.009 45.127 -2.118 RESID 41 (L): H 8.663 8.663 7.971 0.692 RESID 42 (M): N 119.684 119.684 118.451 1.233 RESID 42 (M): HA 4.730 4.730 4.700 0.030 RESID 42 (M): CA 54.695 54.695 54.856 -0.161 RESID 42 (M): CB 32.194 32.194 33.031 -0.837 RESID 42 (M): H 8.553 8.553 8.188 0.365 RESID 43 (G): N 113.052 113.052 112.896 0.156 RESID 43 (G): CA 43.378 43.378 46.306 -2.928 RESID 43 (G): H 8.618 8.618 8.632 -0.014 RESID 44 (P): HA 4.720 4.720 4.483 0.237 RESID 44 (P): CA 61.231 61.231 64.570 -3.339 RESID 44 (P): CB 31.953 31.953 31.462 0.491 RESID 45 (A): N 120.693 120.693 121.121 -0.428 RESID 45 (A): HA 3.984 3.984 4.202 -0.217 RESID 45 (A): CA 53.804 53.804 54.186 -0.382 RESID 45 (A): CB 17.967 17.967 18.255 -0.288 RESID 45 (A): H 7.524 7.524 8.283 -0.759 RESID 46 (F): N 122.306 122.306 119.037 3.269 RESID 46 (F): HA 3.962 3.962 4.238 -0.276 RESID 46 (F): CA 60.326 60.326 58.676 1.650 RESID 46 (F): CB 38.620 38.620 38.556 0.064 RESID 46 (F): H 8.603 8.603 8.135 0.468 RESID 47 (A): N 123.253 123.253 120.704 2.549 RESID 47 (A): HA 4.088 4.088 4.009 0.079 RESID 47 (A): CA 53.951 53.951 53.813 0.138 RESID 47 (A): CB 17.647 17.647 17.963 -0.316 RESID 47 (A): H 9.199 9.199 7.694 1.505 RESID 48 (A): N 117.571 117.571 119.900 -2.329 RESID 48 (A): HA 4.303 4.303 4.182 0.121 RESID 48 (A): CA 51.687 51.687 52.047 -0.360 RESID 48 (A): CB 18.772 18.772 19.873 -1.101 RESID 48 (A): H 7.262 7.262 7.382 -0.120 RESID 49 (G): N 103.229 103.229 105.952 -2.723 RESID 49 (G): CA 43.619 43.619 44.605 -0.986 RESID 49 (G): H 7.461 7.461 7.491 -0.030 RESID 50 (L): N 120.470 120.470 122.387 -1.917 RESID 50 (L): HA 3.518 3.518 4.104 -0.586 RESID 50 (L): CA 54.412 54.412 55.964 -1.552 RESID 50 (L): CB 40.955 40.955 41.302 -0.347 RESID 50 (L): H 7.224 7.224 7.417 -0.193 RESID 51 (R): N 119.645 119.645 123.163 -3.518 RESID 51 (R): CA 52.491 52.491 54.419 -1.928 RESID 51 (R): CB 33.816 33.816 34.894 -1.078 RESID 51 (R): H 8.678 8.678 8.190 0.488 RESID 52 (V): N 119.995 119.995 119.326 0.669 RESID 52 (V): HA 3.223 3.223 3.594 -0.371 RESID 52 (V): CA 64.218 64.218 64.044 0.174 RESID 52 (V): CB 30.149 30.149 31.211 -1.062 RESID 52 (V): H 8.482 8.482 8.464 0.018 RESID 53 (G): N 117.052 117.052 115.754 1.298 RESID 53 (G): CA 43.425 43.425 44.767 -1.342 RESID 53 (G): H 9.122 9.122 8.832 0.290 RESID 54 (D): N 124.203 124.203 124.054 0.149 RESID 54 (D): HA 4.833 4.833 4.677 0.156 RESID 54 (D): CA 54.734 54.734 55.627 -0.893 RESID 54 (D): CB 40.279 40.279 41.739 -1.460 RESID 54 (D): H 7.848 7.848 7.805 0.043 RESID 55 (Q): N 121.703 121.703 119.448 2.255 RESID 55 (Q): HA 4.867 4.867 4.601 0.266 RESID 55 (Q): CA 53.526 53.526 55.269 -1.743 RESID 55 (Q): CB 29.032 29.032 31.339 -2.307 RESID 55 (Q): H 9.158 9.158 8.065 1.093 RESID 56 (L): N 124.733 124.733 124.008 0.725 RESID 56 (L): HA 4.187 4.187 4.610 -0.423 RESID 56 (L): CA 55.195 55.195 54.602 0.592 RESID 56 (L): CB 42.013 42.013 43.358 -1.345 RESID 56 (L): H 8.770 8.770 8.629 0.141 RESID 57 (V): N 123.383 123.383 120.014 3.369 RESID 57 (V): HA 4.308 4.308 4.493 -0.185 RESID 57 (V): CA 63.143 63.143 61.580 1.563 RESID 57 (V): CB 32.635 32.635 33.577 -0.942 RESID 57 (V): H 8.889 8.889 8.197 0.692 RESID 58 (R): N 118.094 118.094 119.759 -1.665 RESID 58 (R): HA 5.338 5.338 3.879 1.459 RESID 58 (R): CA 54.212 54.212 57.434 -3.222 RESID 58 (R): CB 34.613 34.613 28.730 5.883 RESID 58 (R): H 8.531 8.531 7.723 0.808 RESID 59 (F): N 123.332 123.332 117.069 6.263 RESID 59 (F): HA 4.935 4.935 4.641 0.294 RESID 59 (F): CA 56.856 56.856 56.196 0.660 RESID 59 (F): CB 42.971 42.971 42.288 0.683 RESID 59 (F): H 9.295 9.295 7.681 1.614 RESID 60 (A): N 127.537 127.537 125.342 2.195 RESID 60 (A): HA 3.587 3.587 4.283 -0.696 RESID 60 (A): CA 52.374 52.374 52.912 -0.538 RESID 60 (A): CB 15.473 15.473 18.065 -2.592 RESID 60 (A): H 8.356 8.356 8.821 -0.465 RESID 61 (G): N 103.058 103.058 111.299 -8.241 RESID 61 (G): CA 43.787 43.787 44.577 -0.790 RESID 61 (G): H 9.178 9.178 8.306 0.872 RESID 62 (Y): N 120.218 120.218 116.558 3.660 RESID 62 (Y): HA 4.630 4.630 4.017 0.613 RESID 62 (Y): CA 56.577 56.577 58.631 -2.054 RESID 62 (Y): CB 38.892 38.892 35.625 3.267 RESID 62 (Y): H 7.888 7.888 7.656 0.232 RESID 63 (T): N 120.933 120.933 112.077 8.856 RESID 63 (T): HA 4.479 4.479 4.826 -0.347 RESID 63 (T): CA 62.851 62.851 60.636 2.215 RESID 63 (T): CB 67.848 67.848 71.906 -4.058 RESID 63 (T): H 9.108 9.108 7.587 1.521 RESID 64 (V): N 121.039 121.039 124.893 -3.854 RESID 64 (V): HA 4.599 4.599 4.750 -0.151 RESID 64 (V): CA 58.867 58.867 60.729 -1.862 RESID 64 (V): CB 33.004 33.004 35.380 -2.377 RESID 64 (V): H 7.782 7.782 8.203 -0.421 RESID 65 (T): N 114.373 114.373 118.859 -4.486 RESID 65 (T): HA 4.452 4.452 4.413 0.039 RESID 65 (T): CA 60.536 60.536 63.363 -2.827 RESID 65 (T): CB 69.037 69.037 69.315 -0.278 RESID 65 (T): H 9.053 9.053 8.511 0.542 RESID 66 (E): N 115.766 115.766 119.511 -3.745 RESID 66 (E): HA 4.563 4.563 4.399 0.164 RESID 66 (E): CA 53.387 53.387 55.951 -2.564 RESID 66 (E): CB 31.565 31.565 30.500 1.065 RESID 66 (E): H 7.345 7.345 8.021 -0.676 RESID 67 (L): N 124.674 124.674 118.261 6.413 RESID 67 (L): HA 3.934 3.934 4.456 -0.522 RESID 67 (L): CA 57.535 57.535 57.855 -0.320 RESID 67 (L): CB 41.053 41.053 40.612 0.441 RESID 67 (L): H 8.906 8.906 8.511 0.395 RESID 68 (A): N 120.493 120.493 120.606 -0.113 RESID 68 (A): HA 4.136 4.136 4.064 0.072 RESID 68 (A): CA 54.674 54.674 54.872 -0.198 RESID 68 (A): CB 16.521 16.521 17.904 -1.383 RESID 68 (A): H 9.022 9.022 8.385 0.637 RESID 69 (A): N 119.695 119.695 120.857 -1.162 RESID 69 (A): HA 4.162 4.162 4.296 -0.134 RESID 69 (A): CA 54.020 54.020 54.618 -0.598 RESID 69 (A): CB 17.663 17.663 18.670 -1.007 RESID 69 (A): H 7.258 7.258 7.675 -0.417 RESID 70 (F): N 119.274 119.274 118.620 0.654 RESID 70 (F): HA 3.959 3.959 4.252 -0.293 RESID 70 (F): CA 60.960 60.960 59.435 1.524 RESID 70 (F): CB 38.432 38.432 39.568 -1.136 RESID 70 (F): H 7.769 7.769 7.933 -0.164 RESID 71 (N): N 117.363 117.363 118.968 -1.605 RESID 71 (N): HA 4.102 4.102 4.336 -0.234 RESID 71 (N): CA 54.697 54.697 57.754 -3.057 RESID 71 (N): CB 36.073 36.073 38.420 -2.347 RESID 71 (N): H 8.801 8.801 8.108 0.693 RESID 72 (T): N 119.746 119.746 114.533 5.213 RESID 72 (T): HA 4.220 4.220 4.068 0.152 RESID 72 (T): CA 65.927 65.927 65.490 0.437 RESID 72 (T): CB 67.600 67.600 68.551 -0.951 RESID 72 (T): H 8.109 8.109 7.728 0.381 RESID 73 (V): N 123.156 123.156 122.098 1.058 RESID 73 (V): HA 3.455 3.455 3.429 0.026 RESID 73 (V): CA 66.156 66.156 66.321 -0.165 RESID 73 (V): CB 30.336 30.336 30.936 -0.600 RESID 73 (V): H 7.744 7.744 7.247 0.497 RESID 74 (V): N 120.420 120.420 119.597 0.823 RESID 74 (V): HA 3.366 3.366 3.395 -0.029 RESID 74 (V): CA 65.598 65.598 65.138 0.460 RESID 74 (V): CB 30.485 30.485 31.173 -0.688 RESID 74 (V): H 8.154 8.154 7.715 0.440 RESID 75 (A): N 120.206 120.206 122.832 -2.626 RESID 75 (A): HA 3.995 3.995 4.075 -0.080 RESID 75 (A): CA 53.999 53.999 55.062 -1.063 RESID 75 (A): CB 16.964 16.964 18.371 -1.407 RESID 75 (A): H 7.788 7.788 7.527 0.261 RESID 76 (R): N 114.701 114.701 116.241 -1.540 RESID 76 (R): HA 4.085 4.085 4.251 -0.166 RESID 76 (R): CA 56.982 56.982 57.307 -0.325 RESID 76 (R): CB 30.684 30.684 30.464 0.220 RESID 76 (R): H 7.705 7.705 7.703 0.002 RESID 77 (H): N 112.695 112.695 117.270 -4.575 RESID 77 (H): HA 4.810 4.810 4.385 0.425 RESID 77 (H): CA 56.161 56.161 56.776 -0.615 RESID 77 (H): CB 31.033 31.033 30.770 0.263 RESID 77 (H): H 8.123 8.123 7.823 0.300 RESID 78 (V): N 119.219 119.219 120.596 -1.377 RESID 78 (V): HA 3.893 3.893 3.817 0.076 RESID 78 (V): CA 63.565 63.565 64.077 -0.512 RESID 78 (V): CB 29.128 29.128 31.200 -2.072 RESID 78 (V): H 8.034 8.034 7.872 0.162 RESID 79 (R): N 126.908 126.908 127.807 -0.899 RESID 79 (R): CA 51.361 51.361 52.826 -1.465 RESID 79 (R): CB 30.191 30.191 33.492 -3.301 RESID 79 (R): H 7.023 7.023 8.199 -1.176 RESID 80 (P): HA 4.025 4.025 4.669 -0.644 RESID 80 (P): CA 63.570 63.570 63.517 0.053 RESID 80 (P): CB 31.212 31.212 31.280 -0.068 RESID 81 (S): N 115.039 115.039 114.808 0.231 RESID 81 (S): HA 4.047 4.047 3.966 0.081 RESID 81 (S): CA 60.713 60.713 58.975 1.738 RESID 81 (S): H 8.210 8.210 8.571 -0.361 RESID 82 (A): N 123.546 123.546 123.421 0.125 RESID 82 (A): HA 4.346 4.346 4.595 -0.248 RESID 82 (A): CA 51.506 51.506 51.213 0.293 RESID 82 (A): CB 19.095 19.095 20.543 -1.448 RESID 82 (A): H 7.770 7.770 7.319 0.451 RESID 83 (S): N 116.753 116.753 119.445 -2.692 RESID 83 (S): HA 5.129 5.129 5.236 -0.107 RESID 83 (S): CA 56.582 56.582 57.326 -0.744 RESID 83 (S): CB 62.554 62.554 64.574 -2.020 RESID 83 (S): H 8.524 8.524 8.584 -0.060 RESID 84 (I): N 126.985 126.985 124.300 2.685 RESID 84 (I): CA 54.786 54.786 57.040 -2.254 RESID 84 (I): CB 38.424 38.424 40.374 -1.950 RESID 84 (I): H 9.599 9.599 8.380 1.219 RESID 85 (P): HA 4.945 4.945 4.511 0.434 RESID 85 (P): CA 61.554 61.554 62.614 -1.060 RESID 85 (P): CB 31.427 31.427 30.567 0.861 RESID 86 (V): N 123.811 123.811 121.354 2.457 RESID 86 (V): HA 4.849 4.849 4.660 0.189 RESID 86 (V): CA 59.773 59.773 60.472 -0.699 RESID 86 (V): CB 34.644 34.644 34.499 0.145 RESID 86 (V): H 9.033 9.033 7.720 1.313 RESID 87 (V): N 127.839 127.839 122.562 5.277 RESID 87 (V): HA 4.972 4.972 4.418 0.554 RESID 87 (V): CA 60.693 60.693 61.721 -1.028 RESID 87 (V): CB 32.418 32.418 32.890 -0.472 RESID 87 (V): H 9.132 9.132 8.327 0.805 RESID 88 (F): N 127.301 127.301 125.076 2.225 RESID 88 (F): HA 5.618 5.618 5.369 0.249 RESID 88 (F): CA 54.211 54.211 54.789 -0.578 RESID 88 (F): CB 41.002 41.002 42.259 -1.257 RESID 88 (F): H 9.248 9.248 7.962 1.286 RESID 89 (S): N 113.734 113.734 114.148 -0.414 RESID 89 (S): HA 5.336 5.336 5.008 0.328 RESID 89 (S): CA 54.452 54.452 56.435 -1.983 RESID 89 (S): CB 64.474 64.474 65.939 -1.466 RESID 89 (S): H 9.689 9.689 8.214 1.475 RESID 90 (R): N 128.114 128.114 125.269 2.845 RESID 90 (R): HA 4.747 4.747 4.507 0.240 RESID 90 (R): CA 54.122 54.122 55.007 -0.885 RESID 90 (R): CB 32.336 32.336 30.633 1.703 RESID 90 (R): H 8.561 8.561 8.001 0.560 RESID 91 (D): N 129.790 129.790 120.429 9.361 RESID 91 (D): HA 4.269 4.269 4.435 -0.166 RESID 91 (D): CA 54.501 54.501 54.984 -0.483 RESID 91 (D): CB 39.081 39.081 40.181 -1.100 RESID 91 (D): H 9.461 9.461 8.529 0.932 RESID 92 (G): N 102.404 102.404 102.226 0.178 RESID 92 (G): CA 44.305 44.305 45.037 -0.732 RESID 92 (G): H 8.391 8.391 8.108 0.283 RESID 93 (V): N 123.090 123.090 120.516 2.574 RESID 93 (V): HA 4.002 4.002 4.059 -0.057 RESID 93 (V): CA 61.266 61.266 61.082 0.184 RESID 93 (V): CB 31.818 31.818 33.688 -1.870 RESID 93 (V): H 7.682 7.682 7.448 0.234 RESID 94 (V): N 128.414 128.414 126.353 2.061 RESID 94 (V): HA 4.134 4.134 3.704 0.430 RESID 94 (V): CA 62.340 62.340 61.393 0.947 RESID 94 (V): CB 30.116 30.116 31.400 -1.284 RESID 94 (V): H 8.400 8.400 8.156 0.244 RESID 95 (M): N 129.196 129.196 128.738 0.458 RESID 95 (M): HA 4.352 4.352 4.684 -0.332 RESID 95 (M): CA 53.674 53.674 54.173 -0.499 RESID 95 (M): CB 36.104 36.104 36.392 -0.288 RESID 95 (M): H 9.100 9.100 8.078 1.022 RESID 96 (S): N 111.540 111.540 115.837 -4.297 RESID 96 (S): HA 5.469 5.469 4.995 0.474 RESID 96 (S): CA 55.830 55.830 57.215 -1.385 RESID 96 (S): CB 65.471 65.471 65.727 -0.256 RESID 96 (S): H 8.004 8.004 8.228 -0.224 RESID 97 (A): N 124.079 124.079 128.534 -4.455 RESID 97 (A): HA 4.788 4.788 4.865 -0.077 RESID 97 (A): CA 50.399 50.399 52.054 -1.655 RESID 97 (A): CB 22.544 22.544 22.331 0.213 RESID 97 (A): H 9.145 9.145 8.533 0.612 RESID 98 (T): N 117.342 117.342 118.587 -1.245 RESID 98 (T): HA 4.823 4.823 4.340 0.483 RESID 98 (T): CA 61.053 61.053 62.838 -1.785 RESID 98 (T): CB 69.913 69.913 69.260 0.653 RESID 98 (T): H 8.754 8.754 8.419 0.335 RESID 99 (I): N 125.689 125.689 128.635 -2.946 RESID 99 (I): HA 4.111 4.111 4.377 -0.266 RESID 99 (I): CA 59.369 59.369 60.611 -1.242 RESID 99 (I): CB 39.691 39.691 40.233 -0.542 RESID 99 (I): H 8.868 8.868 8.148 0.720 RESID 100 (V): N 129.871 129.871 127.782 2.089 RESID 100 (V): HA 4.666 4.666 4.293 0.373 RESID 100 (V): CA 60.867 60.867 60.570 0.297 RESID 100 (V): CB 29.610 29.610 32.516 -2.906 RESID 100 (V): H 8.818 8.818 8.461 0.357 RESID 101 (V): N 128.299 128.299 128.857 -0.558 RESID 101 (V): HA 3.369 3.369 4.361 -0.992 RESID 101 (V): CA 64.327 64.327 60.444 3.883 RESID 101 (V): CB 30.974 30.974 33.449 -2.475 RESID 101 (V): H 8.795 8.795 7.803 0.992 RESID 102 (G): N 115.466 115.466 112.170 3.296 RESID 102 (G): CA 43.680 43.680 44.470 -0.790 RESID 102 (G): H 8.393 8.393 8.462 -0.069 RESID 103 (E): N 119.459 119.459 125.407 -5.948 RESID 103 (E): HA 4.955 4.955 4.337 0.618 RESID 103 (E): CA 54.746 54.746 57.039 -2.293 RESID 103 (E): CB 32.201 32.201 30.414 1.787 RESID 103 (E): H 8.386 8.386 8.337 0.049 RESID 104 (L): N 123.881 123.881 117.619 6.262 RESID 104 (L): HA 4.700 4.700 4.581 0.119 RESID 104 (L): CA 52.567 52.567 53.361 -0.794 RESID 104 (L): CB 44.058 44.058 45.141 -1.083 RESID 104 (L): H 8.735 8.735 7.614 1.121 N HA C CA CB H RESID 3 (T): -1.055 0.233 ----- -1.661 -1.034 -0.341 RESID 4 (R): -3.904 ----- ----- ----- ----- 0.609 RESID 5 (P): ----- -0.058 ----- 1.722 1.133 ----- RESID 6 (Y): -1.595 0.015 ----- -1.530 0.335 -0.530 RESID 7 (L): 1.722 ----- ----- ----- -0.427 -0.010 RESID 8 (G): ----- ----- ----- 0.490 ----- ----- RESID 9 (F): -1.763 0.587 ----- -1.264 -1.403 -0.194 RESID 10 (R): -2.934 -0.055 ----- -1.482 0.857 -0.338 RESID 11 (V): -0.794 0.143 ----- -2.019 -0.107 0.207 RESID 12 (A): -7.483 -0.236 ----- -1.177 1.060 0.739 RESID 13 (V): -2.567 0.533 ----- -1.357 -0.455 -0.206 RESID 14 (G): 0.784 ----- ----- -2.032 ----- 0.550 RESID 15 (R): -1.137 0.366 ----- -1.181 0.148 -0.070 RESID 16 (D): 4.111 -0.002 ----- -1.575 -1.064 0.149 RESID 17 (S): 0.118 -0.052 ----- -0.305 -1.670 0.313 RESID 18 (S): 1.993 0.151 ----- -1.387 -1.127 0.716 RESID 19 (G): 0.112 ----- ----- -0.459 ----- -0.119 RESID 20 (C): 2.376 -0.182 ----- 1.134 -2.162 0.083 RESID 21 (T): 3.627 0.833 ----- -1.688 1.110 0.629 RESID 22 (T): 0.684 -0.276 ----- -0.783 -0.243 0.278 RESID 23 (L): -1.250 -0.003 ----- -1.477 -2.557 0.493 RESID 24 (S): 1.218 0.356 ----- -1.958 0.018 0.569 RESID 25 (I): -1.449 -0.755 ----- 2.182 -2.506 0.982 RESID 26 (Q): 3.240 0.118 ----- -3.019 0.521 0.562 RESID 27 (E): 1.119 ----- ----- 0.849 0.446 -0.549 RESID 28 (V): ----- 0.033 ----- -0.226 0.905 ----- RESID 29 (T): 6.179 -0.317 ----- 0.102 0.283 -0.476 RESID 30 (Q): 11.015 -0.894 ----- 2.100 -1.255 0.987 RESID 31 (T): 3.853 0.990 ----- -2.225 2.204 -0.033 RESID 32 (Y): 0.742 0.101 ----- -3.178 -2.177 1.888 RESID 33 (T): -2.631 -0.265 ----- -1.646 -3.147 0.161 RESID 34 (G): 3.244 ----- ----- -1.784 ----- 0.280 RESID 35 (S): -3.487 -0.427 ----- 0.793 -1.163 0.090 RESID 36 (N): -2.206 0.182 ----- -1.682 -0.774 -0.343 RESID 37 (G): 6.933 ----- ----- -0.849 ----- 0.788 RESID 38 (G): -0.380 ----- ----- -1.111 ----- -0.119 RESID 39 (A): -0.978 -0.161 ----- -0.958 -1.743 0.202 RESID 40 (D): -0.224 -0.093 ----- 0.224 -0.605 0.127 RESID 41 (L): 1.093 0.143 ----- -2.599 -2.118 0.692 RESID 42 (M): 1.233 0.030 ----- -0.161 -0.837 0.365 RESID 43 (G): 0.156 ----- ----- -2.928 ----- -0.014 RESID 44 (P): ----- 0.237 ----- -3.339 0.491 ----- RESID 45 (A): -0.428 -0.217 ----- -0.382 -0.288 -0.759 RESID 46 (F): 3.269 -0.276 ----- 1.650 0.064 0.468 RESID 47 (A): 2.549 0.079 ----- 0.138 -0.316 1.505 RESID 48 (A): -2.329 0.121 ----- -0.360 -1.101 -0.120 RESID 49 (G): -2.723 ----- ----- -0.986 ----- -0.030 RESID 50 (L): -1.917 -0.586 ----- -1.552 -0.347 -0.193 RESID 51 (R): -3.518 ----- ----- -1.928 -1.078 0.488 RESID 52 (V): 0.669 -0.371 ----- 0.174 -1.062 0.018 RESID 53 (G): 1.298 ----- ----- -1.342 ----- 0.290 RESID 54 (D): 0.149 0.156 ----- -0.893 -1.460 0.043 RESID 55 (Q): 2.255 0.266 ----- -1.743 -2.307 1.093 RESID 56 (L): 0.725 -0.423 ----- 0.592 -1.345 0.141 RESID 57 (V): 3.369 -0.185 ----- 1.563 -0.942 0.692 RESID 58 (R): -1.665 1.459 ----- -3.222 5.883 0.808 RESID 59 (F): 6.263 0.294 ----- 0.660 0.683 1.614 RESID 60 (A): 2.195 -0.696 ----- -0.538 -2.592 -0.465 RESID 61 (G): -8.241 ----- ----- -0.790 ----- 0.872 RESID 62 (Y): 3.660 0.613 ----- -2.054 3.267 0.232 RESID 63 (T): 8.856 -0.347 ----- 2.215 -4.058 1.521 RESID 64 (V): -3.854 -0.151 ----- -1.862 -2.377 -0.421 RESID 65 (T): -4.486 0.039 ----- -2.827 -0.278 0.542 RESID 66 (E): -3.745 0.164 ----- -2.564 1.065 -0.676 RESID 67 (L): 6.413 -0.522 ----- -0.320 0.441 0.395 RESID 68 (A): -0.113 0.072 ----- -0.198 -1.383 0.637 RESID 69 (A): -1.162 -0.134 ----- -0.598 -1.007 -0.417 RESID 70 (F): 0.654 -0.293 ----- 1.524 -1.136 -0.164 RESID 71 (N): -1.605 -0.234 ----- -3.057 -2.347 0.693 RESID 72 (T): 5.213 0.152 ----- 0.437 -0.951 0.381 RESID 73 (V): 1.058 0.026 ----- -0.165 -0.600 0.497 RESID 74 (V): 0.823 -0.029 ----- 0.460 -0.688 0.440 RESID 75 (A): -2.626 -0.080 ----- -1.063 -1.407 0.261 RESID 76 (R): -1.540 -0.166 ----- -0.325 0.220 0.002 RESID 77 (H): -4.575 0.425 ----- -0.615 0.263 0.300 RESID 78 (V): -1.377 0.076 ----- -0.512 -2.072 0.162 RESID 79 (R): -0.899 ----- ----- -1.465 -3.301 -1.176 RESID 80 (P): ----- -0.644 ----- 0.053 -0.068 ----- RESID 81 (S): 0.231 0.081 ----- 1.738 ----- -0.361 RESID 82 (A): 0.125 -0.248 ----- 0.293 -1.448 0.451 RESID 83 (S): -2.692 -0.107 ----- -0.744 -2.020 -0.060 RESID 84 (I): 2.685 ----- ----- -2.254 -1.950 1.219 RESID 85 (P): ----- 0.434 ----- -1.060 0.861 ----- RESID 86 (V): 2.457 0.189 ----- -0.699 0.145 1.313 RESID 87 (V): 5.277 0.554 ----- -1.028 -0.472 0.805 RESID 88 (F): 2.225 0.249 ----- -0.578 -1.257 1.286 RESID 89 (S): -0.414 0.328 ----- -1.983 -1.466 1.475 RESID 90 (R): 2.845 0.240 ----- -0.885 1.703 0.560 RESID 91 (D): 9.361 -0.166 ----- -0.483 -1.100 0.932 RESID 92 (G): 0.178 ----- ----- -0.732 ----- 0.283 RESID 93 (V): 2.574 -0.057 ----- 0.184 -1.870 0.234 RESID 94 (V): 2.061 0.430 ----- 0.947 -1.284 0.244 RESID 95 (M): 0.458 -0.332 ----- -0.499 -0.288 1.022 RESID 96 (S): -4.297 0.474 ----- -1.385 -0.256 -0.224 RESID 97 (A): -4.455 -0.077 ----- -1.655 0.213 0.612 RESID 98 (T): -1.245 0.483 ----- -1.785 0.653 0.335 RESID 99 (I): -2.946 -0.266 ----- -1.242 -0.542 0.720 RESID 100 (V): 2.089 0.373 ----- 0.297 -2.906 0.357 RESID 101 (V): -0.558 -0.992 ----- 3.883 -2.475 0.992 RESID 102 (G): 3.296 ----- ----- -0.790 ----- -0.069 RESID 103 (E): -5.948 0.618 ----- -2.293 1.787 0.049 RESID 104 (L): 6.262 0.119 ----- -0.794 -1.083 1.121 DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 97 Average Difference: -0.521 +/- 3.524 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 107 Average Difference: -0.026 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 101 Average Difference: 0.748 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.620 ppm Count: 89 Average Difference: 0.668 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 97 Average Difference: -0.335 +/- 0.565 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 115.107 7.504 RESID 2 (L): HA 4.392 4.392 4.813 -0.421 RESID 2 (L): CA 54.332 54.332 54.900 -0.568 RESID 2 (L): CB 41.317 41.317 44.185 -2.868 RESID 2 (L): H 8.535 8.535 8.168 0.367 RESID 3 (T): N 112.475 112.475 113.746 -1.271 RESID 3 (T): HA 4.777 4.777 4.515 0.262 RESID 3 (T): CA 59.259 59.259 60.202 -0.943 RESID 3 (T): CB 70.185 70.185 71.105 -0.920 RESID 3 (T): H 7.903 7.903 8.268 -0.365 RESID 4 (R): N 120.183 120.183 123.671 -3.488 RESID 4 (R): H 8.809 8.809 8.530 0.279 RESID 5 (P): HA 4.372 4.372 4.461 -0.089 RESID 5 (P): CA 65.017 65.017 63.402 1.615 RESID 5 (P): CB 31.588 31.588 30.278 1.310 RESID 6 (Y): N 120.727 120.727 123.170 -2.443 RESID 6 (Y): HA 4.634 4.634 4.657 -0.023 RESID 6 (Y): CA 56.076 56.076 57.734 -1.658 RESID 6 (Y): CB 41.054 41.054 40.832 0.222 RESID 6 (Y): H 7.530 7.530 8.130 -0.600 RESID 7 (L): N 126.575 126.575 126.377 0.198 RESID 7 (L): CB 42.407 42.407 42.989 -0.581 RESID 7 (L): H 8.500 8.500 8.501 -0.001 RESID 8 (G): CA 45.707 45.707 44.897 0.810 RESID 9 (F): N 114.612 114.612 115.289 -0.677 RESID 9 (F): HA 5.358 5.358 4.761 0.597 RESID 9 (F): CA 55.262 55.262 56.086 -0.824 RESID 9 (F): CB 39.454 39.454 40.996 -1.542 RESID 9 (F): H 7.102 7.102 7.459 -0.357 RESID 10 (R): N 117.800 117.800 120.451 -2.651 RESID 10 (R): HA 4.671 4.671 4.548 0.123 RESID 10 (R): CA 53.399 53.399 54.599 -1.200 RESID 10 (R): CB 33.815 33.815 33.279 0.536 RESID 10 (R): H 8.206 8.206 8.711 -0.505 RESID 11 (V): N 117.216 117.216 116.703 0.513 RESID 11 (V): HA 5.167 5.167 5.201 -0.034 RESID 11 (V): CA 58.190 58.190 59.637 -1.447 RESID 11 (V): CB 33.875 33.875 34.981 -1.106 RESID 11 (V): H 8.601 8.601 8.257 0.344 RESID 12 (A): N 123.025 123.025 129.291 -6.266 RESID 12 (A): HA 4.580 4.580 4.819 -0.239 RESID 12 (A): CA 49.543 49.543 50.641 -1.098 RESID 12 (A): CB 21.782 21.782 20.734 1.048 RESID 12 (A): H 8.861 8.861 8.089 0.772 RESID 13 (V): N 121.395 121.395 125.853 -4.458 RESID 13 (V): HA 4.551 4.551 4.588 -0.037 RESID 13 (V): CA 61.283 61.283 62.476 -1.193 RESID 13 (V): CB 31.694 31.694 32.702 -1.008 RESID 13 (V): H 8.585 8.585 8.682 -0.097 RESID 14 (G): N 117.546 117.546 116.312 1.234 RESID 14 (G): CA 43.384 43.384 45.121 -1.737 RESID 14 (G): H 8.789 8.789 8.470 0.319 RESID 15 (R): N 120.075 120.075 120.815 -0.740 RESID 15 (R): HA 5.110 5.110 4.704 0.406 RESID 15 (R): CA 53.893 53.893 55.030 -1.137 RESID 15 (R): CB 32.756 32.756 32.447 0.309 RESID 15 (R): H 8.299 8.299 8.331 -0.032 RESID 16 (D): N 123.872 123.872 120.164 3.708 RESID 16 (D): HA 4.745 4.745 4.725 0.020 RESID 16 (D): CA 51.371 51.371 52.855 -1.484 RESID 16 (D): CB 40.752 40.752 42.004 -1.252 RESID 16 (D): H 8.619 8.619 8.417 0.202 RESID 17 (S): N 114.309 114.309 114.292 0.017 RESID 17 (S): HA 4.196 4.196 4.229 -0.033 RESID 17 (S): CA 59.950 59.950 60.380 -0.430 RESID 17 (S): CB 61.825 61.825 63.403 -1.578 RESID 17 (S): H 8.624 8.624 8.318 0.306 RESID 18 (S): N 117.903 117.903 115.588 2.315 RESID 18 (S): HA 4.597 4.597 4.464 0.133 RESID 18 (S): CA 57.732 57.732 58.495 -0.763 RESID 18 (S): CB 63.470 63.470 64.123 -0.653 RESID 18 (S): H 8.385 8.385 7.701 0.684 RESID 19 (G): N 109.883 109.883 109.372 0.511 RESID 19 (G): CA 44.171 44.171 45.364 -1.192 RESID 19 (G): H 8.214 8.214 7.879 0.335 RESID 20 (C): N 122.167 122.167 118.767 3.400 RESID 20 (C): HA 4.488 4.488 4.739 -0.251 RESID 20 (C): CA 58.037 58.037 56.871 1.166 RESID 20 (C): CB 26.685 26.685 28.479 -1.794 RESID 20 (C): H 8.286 8.286 8.128 0.158 RESID 21 (T): N 119.387 119.387 115.179 4.208 RESID 21 (T): HA 4.764 4.764 4.199 0.565 RESID 21 (T): CA 61.953 61.953 63.722 -1.769 RESID 21 (T): CB 68.795 68.795 67.363 1.432 RESID 21 (T): H 8.626 8.626 8.232 0.394 RESID 22 (T): N 116.611 116.611 115.229 1.382 RESID 22 (T): HA 4.513 4.513 4.729 -0.216 RESID 22 (T): CA 58.918 58.918 59.372 -0.454 RESID 22 (T): CB 71.128 71.128 72.332 -1.204 RESID 22 (T): H 8.343 8.343 7.955 0.388 RESID 23 (L): N 122.893 122.893 121.808 1.085 RESID 23 (L): HA 4.932 4.932 5.261 -0.329 RESID 23 (L): CA 52.487 52.487 53.912 -1.425 RESID 23 (L): CB 42.265 42.265 45.133 -2.868 RESID 23 (L): H 9.157 9.157 8.570 0.587 RESID 24 (S): N 116.771 116.771 118.266 -1.495 RESID 24 (S): HA 5.173 5.173 4.701 0.472 RESID 24 (S): CA 55.247 55.247 58.041 -2.794 RESID 24 (S): CB 64.841 64.841 64.267 0.574 RESID 24 (S): H 8.656 8.656 8.050 0.606 RESID 25 (I): N 122.747 122.747 122.904 -0.157 RESID 25 (I): HA 4.031 4.031 4.694 -0.663 RESID 25 (I): CA 61.270 61.270 59.024 2.246 RESID 25 (I): CB 34.649 34.649 37.274 -2.625 RESID 25 (I): H 9.023 9.023 8.485 0.538 RESID 26 (Q): N 129.779 129.779 125.715 4.064 RESID 26 (Q): HA 4.429 4.429 4.394 0.035 RESID 26 (Q): CA 54.587 54.587 56.721 -2.134 RESID 26 (Q): CB 30.276 30.276 30.176 0.100 RESID 26 (Q): H 9.093 9.093 8.436 0.657 RESID 27 (E): N 118.722 118.722 117.817 0.905 RESID 27 (E): CA 54.964 54.964 54.763 0.201 RESID 27 (E): CB 33.022 33.022 32.956 0.066 RESID 27 (E): H 7.479 7.479 8.059 -0.580 RESID 28 (V): HA 4.443 4.443 4.373 0.070 RESID 28 (V): CA 61.155 61.155 60.655 0.500 RESID 28 (V): CB 33.680 33.680 32.328 1.353 RESID 29 (T): N 124.459 124.459 118.560 5.899 RESID 29 (T): HA 4.183 4.183 4.349 -0.166 RESID 29 (T): CA 62.474 62.474 62.659 -0.185 RESID 29 (T): CB 68.811 68.811 69.170 -0.359 RESID 29 (T): H 8.009 8.009 8.484 -0.475 RESID 30 (Q): N 130.053 130.053 119.427 10.626 RESID 30 (Q): HA 3.522 3.522 4.278 -0.756 RESID 30 (Q): CA 58.886 58.886 57.977 0.909 RESID 30 (Q): CB 27.305 27.305 28.220 -0.915 RESID 30 (Q): H 9.321 9.321 8.491 0.830 RESID 31 (T): N 111.234 111.234 107.500 3.734 RESID 31 (T): HA 5.509 5.509 4.439 1.071 RESID 31 (T): CA 58.798 58.798 61.501 -2.703 RESID 31 (T): CB 71.374 71.374 69.261 2.113 RESID 31 (T): H 7.630 7.630 7.769 -0.139 RESID 32 (Y): N 121.998 121.998 120.049 1.949 RESID 32 (Y): HA 4.803 4.803 4.671 0.132 RESID 32 (Y): CA 54.799 54.799 57.148 -2.349 RESID 32 (Y): CB 39.718 39.718 42.047 -2.329 RESID 32 (Y): H 9.359 9.359 7.597 1.762 RESID 33 (T): N 114.039 114.039 115.128 -1.089 RESID 33 (T): HA 4.390 4.390 4.631 -0.241 RESID 33 (T): CA 59.896 59.896 61.608 -1.712 RESID 33 (T): CB 69.135 69.135 72.439 -3.304 RESID 33 (T): H 7.985 7.985 8.012 -0.027 RESID 34 (G): N 113.445 113.445 108.858 4.587 RESID 34 (G): CA 44.072 44.072 45.731 -1.659 RESID 34 (G): H 8.698 8.698 8.433 0.265 RESID 35 (S): N 113.837 113.837 116.325 -2.488 RESID 35 (S): HA 4.264 4.264 4.636 -0.371 RESID 35 (S): CA 57.651 57.651 57.205 0.446 RESID 35 (S): CB 63.056 63.056 64.174 -1.118 RESID 35 (S): H 8.039 8.039 8.057 -0.018 RESID 36 (N): N 119.749 119.749 122.479 -2.730 RESID 36 (N): HA 4.584 4.584 4.459 0.125 RESID 36 (N): CA 52.781 52.781 54.091 -1.310 RESID 36 (N): CB 37.186 37.186 38.123 -0.937 RESID 36 (N): H 8.767 8.767 9.081 -0.314 RESID 37 (G): N 110.628 110.628 104.532 6.096 RESID 37 (G): CA 44.585 44.585 45.048 -0.463 RESID 37 (G): H 8.496 8.496 7.946 0.550 RESID 38 (G): N 108.654 108.654 109.260 -0.606 RESID 38 (G): CA 44.100 44.100 45.132 -1.032 RESID 38 (G): H 7.955 7.955 8.001 -0.046 RESID 39 (A): N 123.326 123.326 124.319 -0.993 RESID 39 (A): HA 4.211 4.211 4.331 -0.120 RESID 39 (A): CA 50.838 50.838 51.874 -1.036 RESID 39 (A): CB 18.729 18.729 20.713 -1.984 RESID 39 (A): H 8.028 8.028 7.769 0.259 RESID 40 (D): N 119.573 119.573 120.736 -1.163 RESID 40 (D): HA 4.387 4.387 4.585 -0.198 RESID 40 (D): CA 53.994 53.994 53.655 0.339 RESID 40 (D): CB 39.627 39.627 40.786 -1.159 RESID 40 (D): H 8.261 8.261 8.197 0.064 RESID 41 (L): N 123.899 123.899 122.748 1.151 RESID 41 (L): HA 4.442 4.442 4.341 0.101 RESID 41 (L): CA 52.221 52.221 54.461 -2.240 RESID 41 (L): CB 43.009 43.009 45.434 -2.425 RESID 41 (L): H 8.663 8.663 7.873 0.790 RESID 42 (M): N 119.684 119.684 119.378 0.306 RESID 42 (M): HA 4.730 4.730 4.792 -0.062 RESID 42 (M): CA 54.695 54.695 55.272 -0.577 RESID 42 (M): CB 32.194 32.194 33.233 -1.039 RESID 42 (M): H 8.553 8.553 8.264 0.289 RESID 43 (G): N 113.052 113.052 111.246 1.806 RESID 43 (G): CA 43.378 43.378 46.483 -3.105 RESID 43 (G): H 8.618 8.618 8.708 -0.090 RESID 44 (P): HA 4.720 4.720 4.483 0.237 RESID 44 (P): CA 61.231 61.231 64.619 -3.388 RESID 44 (P): CB 31.953 31.953 31.567 0.386 RESID 45 (A): N 120.693 120.693 121.793 -1.100 RESID 45 (A): HA 3.984 3.984 4.221 -0.237 RESID 45 (A): CA 53.804 53.804 54.261 -0.457 RESID 45 (A): CB 17.967 17.967 18.614 -0.648 RESID 45 (A): H 7.524 7.524 8.036 -0.512 RESID 46 (F): N 122.306 122.306 119.327 2.979 RESID 46 (F): HA 3.962 3.962 4.141 -0.179 RESID 46 (F): CA 60.326 60.326 59.867 0.459 RESID 46 (F): CB 38.620 38.620 39.344 -0.724 RESID 46 (F): H 8.603 8.603 8.250 0.353 RESID 47 (A): N 123.253 123.253 120.891 2.362 RESID 47 (A): HA 4.088 4.088 4.023 0.065 RESID 47 (A): CA 53.951 53.951 54.228 -0.277 RESID 47 (A): CB 17.647 17.647 18.222 -0.575 RESID 47 (A): H 9.199 9.199 7.800 1.399 RESID 48 (A): N 117.571 117.571 118.977 -1.406 RESID 48 (A): HA 4.303 4.303 4.347 -0.044 RESID 48 (A): CA 51.687 51.687 51.677 0.010 RESID 48 (A): CB 18.772 18.772 20.422 -1.650 RESID 48 (A): H 7.262 7.262 7.306 -0.044 RESID 49 (G): N 103.229 103.229 107.844 -4.615 RESID 49 (G): CA 43.619 43.619 44.829 -1.210 RESID 49 (G): H 7.461 7.461 7.698 -0.237 RESID 50 (L): N 120.470 120.470 121.205 -0.735 RESID 50 (L): HA 3.518 3.518 4.061 -0.543 RESID 50 (L): CA 54.412 54.412 56.151 -1.739 RESID 50 (L): CB 40.955 40.955 40.965 -0.010 RESID 50 (L): H 7.224 7.224 7.515 -0.291 RESID 51 (R): N 119.645 119.645 124.030 -4.385 RESID 51 (R): CA 52.491 52.491 53.221 -0.730 RESID 51 (R): CB 33.816 33.816 34.961 -1.145 RESID 51 (R): H 8.678 8.678 8.728 -0.050 RESID 52 (V): N 119.995 119.995 118.728 1.267 RESID 52 (V): HA 3.223 3.223 3.909 -0.686 RESID 52 (V): CA 64.218 64.218 63.187 1.031 RESID 52 (V): CB 30.149 30.149 30.593 -0.445 RESID 52 (V): H 8.482 8.482 8.341 0.141 RESID 53 (G): N 117.052 117.052 117.254 -0.202 RESID 53 (G): CA 43.425 43.425 44.979 -1.554 RESID 53 (G): H 9.122 9.122 8.832 0.290 RESID 54 (D): N 124.203 124.203 124.530 -0.327 RESID 54 (D): HA 4.833 4.833 4.580 0.253 RESID 54 (D): CA 54.734 54.734 54.073 0.661 RESID 54 (D): CB 40.279 40.279 41.052 -0.773 RESID 54 (D): H 7.848 7.848 7.992 -0.144 RESID 55 (Q): N 121.703 121.703 120.256 1.447 RESID 55 (Q): HA 4.867 4.867 4.695 0.172 RESID 55 (Q): CA 53.526 53.526 55.588 -2.062 RESID 55 (Q): CB 29.032 29.032 31.247 -2.215 RESID 55 (Q): H 9.158 9.158 7.957 1.201 RESID 56 (L): N 124.733 124.733 124.177 0.556 RESID 56 (L): HA 4.187 4.187 4.348 -0.161 RESID 56 (L): CA 55.195 55.195 54.682 0.513 RESID 56 (L): CB 42.013 42.013 42.244 -0.231 RESID 56 (L): H 8.770 8.770 8.847 -0.077 RESID 57 (V): N 123.383 123.383 124.417 -1.034 RESID 57 (V): HA 4.308 4.308 4.366 -0.058 RESID 57 (V): CA 63.143 63.143 61.428 1.715 RESID 57 (V): CB 32.635 32.635 34.400 -1.765 RESID 57 (V): H 8.889 8.889 7.922 0.967 RESID 58 (R): N 118.094 118.094 119.659 -1.565 RESID 58 (R): HA 5.338 5.338 3.973 1.365 RESID 58 (R): CA 54.212 54.212 57.478 -3.266 RESID 58 (R): CB 34.613 34.613 28.841 5.772 RESID 58 (R): H 8.531 8.531 7.558 0.973 RESID 59 (F): N 123.332 123.332 116.988 6.344 RESID 59 (F): HA 4.935 4.935 4.548 0.387 RESID 59 (F): CA 56.856 56.856 56.566 0.290 RESID 59 (F): CB 42.971 42.971 42.277 0.694 RESID 59 (F): H 9.295 9.295 7.541 1.754 RESID 60 (A): N 127.537 127.537 126.828 0.709 RESID 60 (A): HA 3.587 3.587 3.976 -0.389 RESID 60 (A): CA 52.374 52.374 51.955 0.419 RESID 60 (A): CB 15.473 15.473 17.426 -1.953 RESID 60 (A): H 8.356 8.356 7.714 0.642 RESID 61 (G): N 103.058 103.058 111.752 -8.694 RESID 61 (G): CA 43.787 43.787 44.908 -1.121 RESID 61 (G): H 9.178 9.178 7.677 1.501 RESID 62 (Y): N 120.218 120.218 117.380 2.838 RESID 62 (Y): HA 4.630 4.630 4.119 0.511 RESID 62 (Y): CA 56.577 56.577 58.631 -2.054 RESID 62 (Y): CB 38.892 38.892 35.235 3.657 RESID 62 (Y): H 7.888 7.888 7.464 0.424 RESID 63 (T): N 120.933 120.933 113.702 7.231 RESID 63 (T): HA 4.479 4.479 5.153 -0.674 RESID 63 (T): CA 62.851 62.851 60.959 1.892 RESID 63 (T): CB 67.848 67.848 71.254 -3.406 RESID 63 (T): H 9.108 9.108 7.787 1.321 RESID 64 (V): N 121.039 121.039 126.829 -5.790 RESID 64 (V): HA 4.599 4.599 4.425 0.174 RESID 64 (V): CA 58.867 58.867 61.047 -2.180 RESID 64 (V): CB 33.004 33.004 34.995 -1.991 RESID 64 (V): H 7.782 7.782 8.127 -0.345 RESID 65 (T): N 114.373 114.373 116.694 -2.321 RESID 65 (T): HA 4.452 4.452 4.415 0.037 RESID 65 (T): CA 60.536 60.536 63.093 -2.557 RESID 65 (T): CB 69.037 69.037 69.648 -0.611 RESID 65 (T): H 9.053 9.053 8.227 0.826 RESID 66 (E): N 115.766 115.766 117.905 -2.139 RESID 66 (E): HA 4.563 4.563 4.421 0.142 RESID 66 (E): CA 53.387 53.387 55.901 -2.514 RESID 66 (E): CB 31.565 31.565 30.235 1.330 RESID 66 (E): H 7.345 7.345 7.724 -0.379 RESID 67 (L): N 124.674 124.674 117.627 7.047 RESID 67 (L): HA 3.934 3.934 4.364 -0.430 RESID 67 (L): CA 57.535 57.535 57.634 -0.099 RESID 67 (L): CB 41.053 41.053 41.332 -0.279 RESID 67 (L): H 8.906 8.906 8.609 0.297 RESID 68 (A): N 120.493 120.493 121.511 -1.018 RESID 68 (A): HA 4.136 4.136 4.069 0.067 RESID 68 (A): CA 54.674 54.674 54.909 -0.235 RESID 68 (A): CB 16.521 16.521 17.852 -1.331 RESID 68 (A): H 9.022 9.022 8.220 0.802 RESID 69 (A): N 119.695 119.695 121.883 -2.188 RESID 69 (A): HA 4.162 4.162 4.159 0.003 RESID 69 (A): CA 54.020 54.020 54.508 -0.488 RESID 69 (A): CB 17.663 17.663 18.523 -0.860 RESID 69 (A): H 7.258 7.258 7.601 -0.343 RESID 70 (F): N 119.274 119.274 119.297 -0.023 RESID 70 (F): HA 3.959 3.959 4.171 -0.212 RESID 70 (F): CA 60.960 60.960 61.143 -0.183 RESID 70 (F): CB 38.432 38.432 39.702 -1.270 RESID 70 (F): H 7.769 7.769 7.937 -0.168 RESID 71 (N): N 117.363 117.363 117.514 -0.151 RESID 71 (N): HA 4.102 4.102 4.388 -0.286 RESID 71 (N): CA 54.697 54.697 56.987 -2.290 RESID 71 (N): CB 36.073 36.073 38.526 -2.453 RESID 71 (N): H 8.801 8.801 8.102 0.699 RESID 72 (T): N 119.746 119.746 115.488 4.258 RESID 72 (T): HA 4.220 4.220 4.109 0.111 RESID 72 (T): CA 65.927 65.927 65.722 0.205 RESID 72 (T): CB 67.600 67.600 68.441 -0.841 RESID 72 (T): H 8.109 8.109 7.322 0.787 RESID 73 (V): N 123.156 123.156 121.896 1.260 RESID 73 (V): HA 3.455 3.455 3.745 -0.290 RESID 73 (V): CA 66.156 66.156 66.138 0.019 RESID 73 (V): CB 30.336 30.336 31.262 -0.926 RESID 73 (V): H 7.744 7.744 7.338 0.406 RESID 74 (V): N 120.420 120.420 120.072 0.348 RESID 74 (V): HA 3.366 3.366 3.442 -0.076 RESID 74 (V): CA 65.598 65.598 65.653 -0.055 RESID 74 (V): CB 30.485 30.485 31.030 -0.545 RESID 74 (V): H 8.154 8.154 8.124 0.030 RESID 75 (A): N 120.206 120.206 123.207 -3.001 RESID 75 (A): HA 3.995 3.995 4.085 -0.090 RESID 75 (A): CA 53.999 53.999 55.197 -1.198 RESID 75 (A): CB 16.964 16.964 18.179 -1.215 RESID 75 (A): H 7.788 7.788 7.590 0.198 RESID 76 (R): N 114.701 114.701 114.983 -0.282 RESID 76 (R): HA 4.085 4.085 4.249 -0.164 RESID 76 (R): CA 56.982 56.982 56.788 0.194 RESID 76 (R): CB 30.684 30.684 29.631 1.053 RESID 76 (R): H 7.705 7.705 7.685 0.020 RESID 77 (H): N 112.695 112.695 118.527 -5.832 RESID 77 (H): HA 4.810 4.810 4.392 0.418 RESID 77 (H): CA 56.161 56.161 57.864 -1.703 RESID 77 (H): CB 31.033 31.033 30.964 0.069 RESID 77 (H): H 8.123 8.123 7.966 0.157 RESID 78 (V): N 119.219 119.219 117.671 1.548 RESID 78 (V): HA 3.893 3.893 3.927 -0.034 RESID 78 (V): CA 63.565 63.565 64.066 -0.501 RESID 78 (V): CB 29.128 29.128 30.337 -1.208 RESID 78 (V): H 8.034 8.034 8.016 0.018 RESID 79 (R): N 126.908 126.908 126.113 0.795 RESID 79 (R): CA 51.361 51.361 52.935 -1.574 RESID 79 (R): CB 30.191 30.191 33.887 -3.696 RESID 79 (R): H 7.023 7.023 8.390 -1.367 RESID 80 (P): HA 4.025 4.025 4.524 -0.499 RESID 80 (P): CA 63.570 63.570 63.677 -0.107 RESID 80 (P): CB 31.212 31.212 31.078 0.134 RESID 81 (S): N 115.039 115.039 115.886 -0.847 RESID 81 (S): HA 4.047 4.047 4.019 0.028 RESID 81 (S): CA 60.713 60.713 59.384 1.329 RESID 81 (S): H 8.210 8.210 8.471 -0.261 RESID 82 (A): N 123.546 123.546 123.840 -0.294 RESID 82 (A): HA 4.346 4.346 4.432 -0.086 RESID 82 (A): CA 51.506 51.506 51.342 0.164 RESID 82 (A): CB 19.095 19.095 18.984 0.111 RESID 82 (A): H 7.770 7.770 7.492 0.278 RESID 83 (S): N 116.753 116.753 120.260 -3.507 RESID 83 (S): HA 5.129 5.129 4.704 0.425 RESID 83 (S): CA 56.582 56.582 58.291 -1.709 RESID 83 (S): CB 62.554 62.554 63.690 -1.136 RESID 83 (S): H 8.524 8.524 8.471 0.053 RESID 84 (I): N 126.985 126.985 126.314 0.671 RESID 84 (I): CA 54.786 54.786 57.769 -2.983 RESID 84 (I): CB 38.424 38.424 41.321 -2.897 RESID 84 (I): H 9.599 9.599 8.108 1.491 RESID 85 (P): HA 4.945 4.945 4.543 0.402 RESID 85 (P): CA 61.554 61.554 62.667 -1.113 RESID 85 (P): CB 31.427 31.427 31.326 0.101 RESID 86 (V): N 123.811 123.811 124.058 -0.247 RESID 86 (V): HA 4.849 4.849 4.295 0.554 RESID 86 (V): CA 59.773 59.773 60.731 -0.958 RESID 86 (V): CB 34.644 34.644 35.145 -0.501 RESID 86 (V): H 9.033 9.033 8.082 0.951 RESID 87 (V): N 127.839 127.839 123.946 3.893 RESID 87 (V): HA 4.972 4.972 4.206 0.766 RESID 87 (V): CA 60.693 60.693 62.369 -1.676 RESID 87 (V): CB 32.418 32.418 31.528 0.890 RESID 87 (V): H 9.132 9.132 8.472 0.660 RESID 88 (F): N 127.301 127.301 127.748 -0.447 RESID 88 (F): HA 5.618 5.618 5.234 0.384 RESID 88 (F): CA 54.211 54.211 56.711 -2.500 RESID 88 (F): CB 41.002 41.002 43.227 -2.224 RESID 88 (F): H 9.248 9.248 8.294 0.954 RESID 89 (S): N 113.734 113.734 114.985 -1.251 RESID 89 (S): HA 5.336 5.336 5.345 -0.009 RESID 89 (S): CA 54.452 54.452 57.347 -2.895 RESID 89 (S): CB 64.474 64.474 66.332 -1.858 RESID 89 (S): H 9.689 9.689 8.354 1.335 RESID 90 (R): N 128.114 128.114 124.990 3.124 RESID 90 (R): HA 4.747 4.747 4.612 0.135 RESID 90 (R): CA 54.122 54.122 55.592 -1.470 RESID 90 (R): CB 32.336 32.336 32.322 0.014 RESID 90 (R): H 8.561 8.561 8.093 0.468 RESID 91 (D): N 129.790 129.790 123.420 6.370 RESID 91 (D): HA 4.269 4.269 4.305 -0.036 RESID 91 (D): CA 54.501 54.501 55.338 -0.837 RESID 91 (D): CB 39.081 39.081 39.650 -0.569 RESID 91 (D): H 9.461 9.461 9.370 0.091 RESID 92 (G): N 102.404 102.404 102.505 -0.101 RESID 92 (G): CA 44.305 44.305 44.825 -0.520 RESID 92 (G): H 8.391 8.391 8.392 -0.001 RESID 93 (V): N 123.090 123.090 120.858 2.232 RESID 93 (V): HA 4.002 4.002 3.825 0.177 RESID 93 (V): CA 61.266 61.266 63.247 -1.981 RESID 93 (V): CB 31.818 31.818 32.693 -0.875 RESID 93 (V): H 7.682 7.682 7.441 0.241 RESID 94 (V): N 128.414 128.414 127.287 1.127 RESID 94 (V): HA 4.134 4.134 4.146 -0.012 RESID 94 (V): CA 62.340 62.340 62.353 -0.013 RESID 94 (V): CB 30.116 30.116 32.146 -2.030 RESID 94 (V): H 8.400 8.400 8.412 -0.012 RESID 95 (M): N 129.196 129.196 129.352 -0.156 RESID 95 (M): HA 4.352 4.352 4.989 -0.637 RESID 95 (M): CA 53.674 53.674 54.457 -0.783 RESID 95 (M): CB 36.104 36.104 37.244 -1.140 RESID 95 (M): H 9.100 9.100 8.568 0.532 RESID 96 (S): N 111.540 111.540 116.469 -4.929 RESID 96 (S): HA 5.469 5.469 5.047 0.422 RESID 96 (S): CA 55.830 55.830 57.423 -1.593 RESID 96 (S): CB 65.471 65.471 65.484 -0.013 RESID 96 (S): H 8.004 8.004 8.418 -0.414 RESID 97 (A): N 124.079 124.079 129.374 -5.295 RESID 97 (A): HA 4.788 4.788 4.772 0.016 RESID 97 (A): CA 50.399 50.399 52.037 -1.638 RESID 97 (A): CB 22.544 22.544 22.042 0.502 RESID 97 (A): H 9.145 9.145 8.422 0.723 RESID 98 (T): N 117.342 117.342 118.021 -0.679 RESID 98 (T): HA 4.823 4.823 4.500 0.323 RESID 98 (T): CA 61.053 61.053 62.362 -1.309 RESID 98 (T): CB 69.913 69.913 68.815 1.098 RESID 98 (T): H 8.754 8.754 8.405 0.349 RESID 99 (I): N 125.689 125.689 124.165 1.524 RESID 99 (I): HA 4.111 4.111 4.635 -0.524 RESID 99 (I): CA 59.369 59.369 60.479 -1.110 RESID 99 (I): CB 39.691 39.691 40.378 -0.687 RESID 99 (I): H 8.868 8.868 8.027 0.841 RESID 100 (V): N 129.871 129.871 126.976 2.895 RESID 100 (V): HA 4.666 4.666 4.240 0.426 RESID 100 (V): CA 60.867 60.867 61.883 -1.016 RESID 100 (V): CB 29.610 29.610 32.356 -2.746 RESID 100 (V): H 8.818 8.818 8.537 0.281 RESID 101 (V): N 128.299 128.299 128.874 -0.575 RESID 101 (V): HA 3.369 3.369 4.312 -0.943 RESID 101 (V): CA 64.327 64.327 60.676 3.651 RESID 101 (V): CB 30.974 30.974 31.673 -0.699 RESID 101 (V): H 8.795 8.795 8.059 0.736 RESID 102 (G): N 115.466 115.466 114.193 1.273 RESID 102 (G): CA 43.680 43.680 44.328 -0.648 RESID 102 (G): H 8.393 8.393 8.272 0.121 RESID 103 (E): N 119.459 119.459 125.208 -5.749 RESID 103 (E): HA 4.955 4.955 4.308 0.647 RESID 103 (E): CA 54.746 54.746 57.249 -2.503 RESID 103 (E): CB 32.201 32.201 30.397 1.804 RESID 103 (E): H 8.386 8.386 8.316 0.070 RESID 104 (L): N 123.881 123.881 119.629 4.252 RESID 104 (L): HA 4.700 4.700 4.597 0.103 RESID 104 (L): CA 52.567 52.567 53.684 -1.117 RESID 104 (L): CB 44.058 44.058 42.460 1.598 RESID 104 (L): H 8.735 8.735 7.767 0.968 N HA C CA CB H RESID 3 (T): -1.271 0.262 ----- -0.943 -0.920 -0.365 RESID 4 (R): -3.488 ----- ----- ----- ----- 0.279 RESID 5 (P): ----- -0.089 ----- 1.615 1.310 ----- RESID 6 (Y): -2.443 -0.023 ----- -1.658 0.222 -0.600 RESID 7 (L): 0.198 ----- ----- ----- -0.581 -0.001 RESID 8 (G): ----- ----- ----- 0.810 ----- ----- RESID 9 (F): -0.677 0.597 ----- -0.824 -1.542 -0.357 RESID 10 (R): -2.651 0.123 ----- -1.200 0.536 -0.505 RESID 11 (V): 0.513 -0.034 ----- -1.447 -1.106 0.344 RESID 12 (A): -6.266 -0.239 ----- -1.098 1.048 0.772 RESID 13 (V): -4.458 -0.037 ----- -1.193 -1.008 -0.097 RESID 14 (G): 1.234 ----- ----- -1.737 ----- 0.319 RESID 15 (R): -0.740 0.406 ----- -1.137 0.309 -0.032 RESID 16 (D): 3.708 0.020 ----- -1.484 -1.252 0.202 RESID 17 (S): 0.017 -0.033 ----- -0.430 -1.578 0.306 RESID 18 (S): 2.315 0.133 ----- -0.763 -0.653 0.684 RESID 19 (G): 0.511 ----- ----- -1.192 ----- 0.335 RESID 20 (C): 3.400 -0.251 ----- 1.166 -1.794 0.158 RESID 21 (T): 4.208 0.565 ----- -1.769 1.432 0.394 RESID 22 (T): 1.382 -0.216 ----- -0.454 -1.204 0.388 RESID 23 (L): 1.085 -0.329 ----- -1.425 -2.868 0.587 RESID 24 (S): -1.495 0.472 ----- -2.794 0.574 0.606 RESID 25 (I): -0.157 -0.663 ----- 2.246 -2.625 0.538 RESID 26 (Q): 4.064 0.035 ----- -2.134 0.100 0.657 RESID 27 (E): 0.905 ----- ----- 0.201 0.066 -0.580 RESID 28 (V): ----- 0.070 ----- 0.500 1.353 ----- RESID 29 (T): 5.899 -0.166 ----- -0.185 -0.359 -0.475 RESID 30 (Q): 10.626 -0.756 ----- 0.909 -0.915 0.830 RESID 31 (T): 3.734 1.071 ----- -2.703 2.113 -0.139 RESID 32 (Y): 1.949 0.132 ----- -2.349 -2.329 1.762 RESID 33 (T): -1.089 -0.241 ----- -1.712 -3.304 -0.027 RESID 34 (G): 4.587 ----- ----- -1.659 ----- 0.265 RESID 35 (S): -2.488 -0.371 ----- 0.446 -1.118 -0.018 RESID 36 (N): -2.730 0.125 ----- -1.310 -0.937 -0.314 RESID 37 (G): 6.096 ----- ----- -0.463 ----- 0.550 RESID 38 (G): -0.606 ----- ----- -1.032 ----- -0.046 RESID 39 (A): -0.993 -0.120 ----- -1.036 -1.984 0.259 RESID 40 (D): -1.163 -0.198 ----- 0.339 -1.159 0.064 RESID 41 (L): 1.151 0.101 ----- -2.240 -2.425 0.790 RESID 42 (M): 0.306 -0.062 ----- -0.577 -1.039 0.289 RESID 43 (G): 1.806 ----- ----- -3.105 ----- -0.090 RESID 44 (P): ----- 0.237 ----- -3.388 0.386 ----- RESID 45 (A): -1.100 -0.237 ----- -0.457 -0.648 -0.512 RESID 46 (F): 2.979 -0.179 ----- 0.459 -0.724 0.353 RESID 47 (A): 2.362 0.065 ----- -0.277 -0.575 1.399 RESID 48 (A): -1.406 -0.044 ----- 0.010 -1.650 -0.044 RESID 49 (G): -4.615 ----- ----- -1.210 ----- -0.237 RESID 50 (L): -0.735 -0.543 ----- -1.739 -0.010 -0.291 RESID 51 (R): -4.385 ----- ----- -0.730 -1.145 -0.050 RESID 52 (V): 1.267 -0.686 ----- 1.031 -0.445 0.141 RESID 53 (G): -0.202 ----- ----- -1.554 ----- 0.290 RESID 54 (D): -0.327 0.253 ----- 0.661 -0.773 -0.144 RESID 55 (Q): 1.447 0.172 ----- -2.062 -2.215 1.201 RESID 56 (L): 0.556 -0.161 ----- 0.513 -0.231 -0.077 RESID 57 (V): -1.034 -0.058 ----- 1.715 -1.765 0.967 RESID 58 (R): -1.565 1.365 ----- -3.266 5.772 0.973 RESID 59 (F): 6.344 0.387 ----- 0.290 0.694 1.754 RESID 60 (A): 0.709 -0.389 ----- 0.419 -1.953 0.642 RESID 61 (G): -8.694 ----- ----- -1.121 ----- 1.501 RESID 62 (Y): 2.838 0.511 ----- -2.054 3.657 0.424 RESID 63 (T): 7.231 -0.674 ----- 1.892 -3.406 1.321 RESID 64 (V): -5.790 0.174 ----- -2.180 -1.991 -0.345 RESID 65 (T): -2.321 0.037 ----- -2.557 -0.611 0.826 RESID 66 (E): -2.139 0.142 ----- -2.514 1.330 -0.379 RESID 67 (L): 7.047 -0.430 ----- -0.099 -0.279 0.297 RESID 68 (A): -1.018 0.067 ----- -0.235 -1.331 0.802 RESID 69 (A): -2.188 0.003 ----- -0.488 -0.860 -0.343 RESID 70 (F): -0.023 -0.212 ----- -0.183 -1.270 -0.168 RESID 71 (N): -0.151 -0.286 ----- -2.290 -2.453 0.699 RESID 72 (T): 4.258 0.111 ----- 0.205 -0.841 0.787 RESID 73 (V): 1.260 -0.290 ----- 0.019 -0.926 0.406 RESID 74 (V): 0.348 -0.076 ----- -0.055 -0.545 0.030 RESID 75 (A): -3.001 -0.090 ----- -1.198 -1.215 0.198 RESID 76 (R): -0.282 -0.164 ----- 0.194 1.053 0.020 RESID 77 (H): -5.832 0.418 ----- -1.703 0.069 0.157 RESID 78 (V): 1.548 -0.034 ----- -0.501 -1.208 0.018 RESID 79 (R): 0.795 ----- ----- -1.574 -3.696 -1.367 RESID 80 (P): ----- -0.499 ----- -0.107 0.134 ----- RESID 81 (S): -0.847 0.028 ----- 1.329 ----- -0.261 RESID 82 (A): -0.294 -0.086 ----- 0.164 0.111 0.278 RESID 83 (S): -3.507 0.425 ----- -1.709 -1.136 0.053 RESID 84 (I): 0.671 ----- ----- -2.983 -2.897 1.491 RESID 85 (P): ----- 0.402 ----- -1.113 0.101 ----- RESID 86 (V): -0.247 0.554 ----- -0.958 -0.501 0.951 RESID 87 (V): 3.893 0.766 ----- -1.676 0.890 0.660 RESID 88 (F): -0.447 0.384 ----- -2.500 -2.224 0.954 RESID 89 (S): -1.251 -0.009 ----- -2.895 -1.858 1.335 RESID 90 (R): 3.124 0.135 ----- -1.470 0.014 0.468 RESID 91 (D): 6.370 -0.036 ----- -0.837 -0.569 0.091 RESID 92 (G): -0.101 ----- ----- -0.520 ----- -0.001 RESID 93 (V): 2.232 0.177 ----- -1.981 -0.875 0.241 RESID 94 (V): 1.127 -0.012 ----- -0.013 -2.030 -0.012 RESID 95 (M): -0.156 -0.637 ----- -0.783 -1.140 0.532 RESID 96 (S): -4.929 0.422 ----- -1.593 -0.013 -0.414 RESID 97 (A): -5.295 0.016 ----- -1.638 0.502 0.723 RESID 98 (T): -0.679 0.323 ----- -1.309 1.098 0.349 RESID 99 (I): 1.524 -0.524 ----- -1.110 -0.687 0.841 RESID 100 (V): 2.895 0.426 ----- -1.016 -2.746 0.281 RESID 101 (V): -0.575 -0.943 ----- 3.651 -0.699 0.736 RESID 102 (G): 1.273 ----- ----- -0.648 ----- 0.121 RESID 103 (E): -5.749 0.647 ----- -2.503 1.804 0.070 RESID 104 (L): 4.252 0.103 ----- -1.117 1.598 0.968 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 97 Average Difference: -0.329 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 107 Average Difference: -0.006 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 101 Average Difference: 0.849 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 89 Average Difference: 0.645 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 97 Average Difference: -0.307 +/- 0.555 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 118.365 4.246 RESID 2 (L): HA 4.392 4.392 4.728 -0.336 RESID 2 (L): CA 54.332 54.332 56.045 -1.713 RESID 2 (L): CB 41.317 41.317 44.340 -3.023 RESID 2 (L): H 8.535 8.535 8.369 0.166 RESID 3 (T): N 112.475 112.475 114.698 -2.223 RESID 3 (T): HA 4.777 4.777 4.632 0.145 RESID 3 (T): CA 59.259 59.259 60.307 -1.048 RESID 3 (T): CB 70.185 70.185 70.787 -0.602 RESID 3 (T): H 7.903 7.903 8.342 -0.439 RESID 4 (R): N 120.183 120.183 122.527 -2.344 RESID 4 (R): H 8.809 8.809 8.737 0.072 RESID 5 (P): HA 4.372 4.372 4.489 -0.117 RESID 5 (P): CA 65.017 65.017 63.455 1.562 RESID 5 (P): CB 31.588 31.588 30.201 1.387 RESID 6 (Y): N 120.727 120.727 123.220 -2.493 RESID 6 (Y): HA 4.634 4.634 4.679 -0.045 RESID 6 (Y): CA 56.076 56.076 57.419 -1.343 RESID 6 (Y): CB 41.054 41.054 41.917 -0.863 RESID 6 (Y): H 7.530 7.530 8.110 -0.580 RESID 7 (L): N 126.575 126.575 121.903 4.672 RESID 7 (L): CB 42.407 42.407 43.155 -0.748 RESID 7 (L): H 8.500 8.500 8.421 0.079 RESID 8 (G): CA 45.707 45.707 45.095 0.612 RESID 9 (F): N 114.612 114.612 116.643 -2.031 RESID 9 (F): HA 5.358 5.358 4.813 0.545 RESID 9 (F): CA 55.262 55.262 55.585 -0.323 RESID 9 (F): CB 39.454 39.454 40.536 -1.082 RESID 9 (F): H 7.102 7.102 7.526 -0.424 RESID 10 (R): N 117.800 117.800 120.331 -2.531 RESID 10 (R): HA 4.671 4.671 4.487 0.184 RESID 10 (R): CA 53.399 53.399 54.712 -1.313 RESID 10 (R): CB 33.815 33.815 32.866 0.949 RESID 10 (R): H 8.206 8.206 8.461 -0.255 RESID 11 (V): N 117.216 117.216 121.537 -4.321 RESID 11 (V): HA 5.167 5.167 4.933 0.234 RESID 11 (V): CA 58.190 58.190 60.084 -1.894 RESID 11 (V): CB 33.875 33.875 34.856 -0.981 RESID 11 (V): H 8.601 8.601 8.368 0.233 RESID 12 (A): N 123.025 123.025 131.450 -8.425 RESID 12 (A): HA 4.580 4.580 4.829 -0.249 RESID 12 (A): CA 49.543 49.543 50.818 -1.274 RESID 12 (A): CB 21.782 21.782 20.959 0.823 RESID 12 (A): H 8.861 8.861 8.179 0.682 RESID 13 (V): N 121.395 121.395 124.259 -2.864 RESID 13 (V): HA 4.551 4.551 4.036 0.515 RESID 13 (V): CA 61.283 61.283 62.305 -1.022 RESID 13 (V): CB 31.694 31.694 32.382 -0.688 RESID 13 (V): H 8.585 8.585 8.713 -0.128 RESID 14 (G): N 117.546 117.546 115.730 1.816 RESID 14 (G): CA 43.384 43.384 45.138 -1.754 RESID 14 (G): H 8.789 8.789 7.988 0.801 RESID 15 (R): N 120.075 120.075 120.715 -0.640 RESID 15 (R): HA 5.110 5.110 4.729 0.381 RESID 15 (R): CA 53.893 53.893 55.087 -1.194 RESID 15 (R): CB 32.756 32.756 32.520 0.236 RESID 15 (R): H 8.299 8.299 8.324 -0.025 RESID 16 (D): N 123.872 123.872 121.335 2.537 RESID 16 (D): HA 4.745 4.745 4.779 -0.034 RESID 16 (D): CA 51.371 51.371 52.794 -1.423 RESID 16 (D): CB 40.752 40.752 41.871 -1.119 RESID 16 (D): H 8.619 8.619 8.487 0.132 RESID 17 (S): N 114.309 114.309 114.405 -0.096 RESID 17 (S): HA 4.196 4.196 4.289 -0.093 RESID 17 (S): CA 59.950 59.950 60.297 -0.347 RESID 17 (S): CB 61.825 61.825 63.363 -1.538 RESID 17 (S): H 8.624 8.624 8.305 0.319 RESID 18 (S): N 117.903 117.903 116.104 1.799 RESID 18 (S): HA 4.597 4.597 4.421 0.176 RESID 18 (S): CA 57.732 57.732 58.967 -1.234 RESID 18 (S): CB 63.470 63.470 64.592 -1.122 RESID 18 (S): H 8.385 8.385 7.795 0.591 RESID 19 (G): N 109.883 109.883 109.299 0.584 RESID 19 (G): CA 44.171 44.171 44.898 -0.727 RESID 19 (G): H 8.214 8.214 8.881 -0.667 RESID 20 (C): N 122.167 122.167 119.418 2.749 RESID 20 (C): HA 4.488 4.488 4.805 -0.317 RESID 20 (C): CA 58.037 58.037 58.400 -0.363 RESID 20 (C): CB 26.685 26.685 28.080 -1.395 RESID 20 (C): H 8.286 8.286 8.457 -0.171 RESID 21 (T): N 119.387 119.387 115.858 3.529 RESID 21 (T): HA 4.764 4.764 3.946 0.818 RESID 21 (T): CA 61.953 61.953 63.236 -1.283 RESID 21 (T): CB 68.795 68.795 68.008 0.786 RESID 21 (T): H 8.626 8.626 7.917 0.709 RESID 22 (T): N 116.611 116.611 116.040 0.571 RESID 22 (T): HA 4.513 4.513 4.834 -0.321 RESID 22 (T): CA 58.918 58.918 59.846 -0.928 RESID 22 (T): CB 71.128 71.128 71.235 -0.107 RESID 22 (T): H 8.343 8.343 8.015 0.328 RESID 23 (L): N 122.893 122.893 124.399 -1.506 RESID 23 (L): HA 4.932 4.932 4.904 0.028 RESID 23 (L): CA 52.487 52.487 53.814 -1.327 RESID 23 (L): CB 42.265 42.265 44.719 -2.454 RESID 23 (L): H 9.157 9.157 8.726 0.431 RESID 24 (S): N 116.771 116.771 114.098 2.673 RESID 24 (S): HA 5.173 5.173 4.773 0.400 RESID 24 (S): CA 55.247 55.247 56.513 -1.266 RESID 24 (S): CB 64.841 64.841 65.111 -0.270 RESID 24 (S): H 8.656 8.656 7.990 0.666 RESID 25 (I): N 122.747 122.747 123.990 -1.243 RESID 25 (I): HA 4.031 4.031 4.477 -0.446 RESID 25 (I): CA 61.270 61.270 60.514 0.756 RESID 25 (I): CB 34.649 34.649 39.794 -5.144 RESID 25 (I): H 9.023 9.023 8.447 0.576 RESID 26 (Q): N 129.779 129.779 126.522 3.257 RESID 26 (Q): HA 4.429 4.429 4.438 -0.009 RESID 26 (Q): CA 54.587 54.587 57.139 -2.551 RESID 26 (Q): CB 30.276 30.276 30.275 0.001 RESID 26 (Q): H 9.093 9.093 8.611 0.482 RESID 27 (E): N 118.722 118.722 118.091 0.631 RESID 27 (E): CA 54.964 54.964 54.930 0.034 RESID 27 (E): CB 33.022 33.022 33.062 -0.041 RESID 27 (E): H 7.479 7.479 7.831 -0.352 RESID 28 (V): HA 4.443 4.443 4.338 0.105 RESID 28 (V): CA 61.155 61.155 61.691 -0.536 RESID 28 (V): CB 33.680 33.680 32.656 1.024 RESID 29 (T): N 124.459 124.459 119.292 5.167 RESID 29 (T): HA 4.183 4.183 4.417 -0.234 RESID 29 (T): CA 62.474 62.474 62.567 -0.093 RESID 29 (T): CB 68.811 68.811 69.004 -0.193 RESID 29 (T): H 8.009 8.009 8.566 -0.557 RESID 30 (Q): N 130.053 130.053 119.828 10.225 RESID 30 (Q): HA 3.522 3.522 4.431 -0.909 RESID 30 (Q): CA 58.886 58.886 56.752 2.134 RESID 30 (Q): CB 27.305 27.305 28.442 -1.137 RESID 30 (Q): H 9.321 9.321 8.691 0.630 RESID 31 (T): N 111.234 111.234 107.258 3.976 RESID 31 (T): HA 5.509 5.509 4.582 0.927 RESID 31 (T): CA 58.798 58.798 60.953 -2.155 RESID 31 (T): CB 71.374 71.374 68.850 2.523 RESID 31 (T): H 7.630 7.630 7.723 -0.093 RESID 32 (Y): N 121.998 121.998 121.679 0.319 RESID 32 (Y): HA 4.803 4.803 4.748 0.055 RESID 32 (Y): CA 54.799 54.799 57.327 -2.528 RESID 32 (Y): CB 39.718 39.718 41.322 -1.603 RESID 32 (Y): H 9.359 9.359 7.433 1.926 RESID 33 (T): N 114.039 114.039 117.336 -3.297 RESID 33 (T): HA 4.390 4.390 4.284 0.106 RESID 33 (T): CA 59.896 59.896 60.981 -1.085 RESID 33 (T): CB 69.135 69.135 71.557 -2.422 RESID 33 (T): H 7.985 7.985 7.258 0.727 RESID 34 (G): N 113.445 113.445 108.644 4.801 RESID 34 (G): CA 44.072 44.072 45.737 -1.665 RESID 34 (G): H 8.698 8.698 8.201 0.497 RESID 35 (S): N 113.837 113.837 116.802 -2.965 RESID 35 (S): HA 4.264 4.264 4.550 -0.286 RESID 35 (S): CA 57.651 57.651 56.885 0.766 RESID 35 (S): CB 63.056 63.056 64.324 -1.268 RESID 35 (S): H 8.039 8.039 7.675 0.364 RESID 36 (N): N 119.749 119.749 122.438 -2.689 RESID 36 (N): HA 4.584 4.584 4.370 0.214 RESID 36 (N): CA 52.781 52.781 54.025 -1.244 RESID 36 (N): CB 37.186 37.186 38.071 -0.885 RESID 36 (N): H 8.767 8.767 9.074 -0.307 RESID 37 (G): N 110.628 110.628 103.398 7.230 RESID 37 (G): CA 44.585 44.585 45.276 -0.691 RESID 37 (G): H 8.496 8.496 7.713 0.783 RESID 38 (G): N 108.654 108.654 109.039 -0.385 RESID 38 (G): CA 44.100 44.100 45.416 -1.316 RESID 38 (G): H 7.955 7.955 7.869 0.086 RESID 39 (A): N 123.326 123.326 124.686 -1.360 RESID 39 (A): HA 4.211 4.211 4.368 -0.157 RESID 39 (A): CA 50.838 50.838 51.664 -0.826 RESID 39 (A): CB 18.729 18.729 20.245 -1.516 RESID 39 (A): H 8.028 8.028 7.841 0.187 RESID 40 (D): N 119.573 119.573 119.506 0.067 RESID 40 (D): HA 4.387 4.387 4.470 -0.083 RESID 40 (D): CA 53.994 53.994 54.494 -0.500 RESID 40 (D): CB 39.627 39.627 40.544 -0.917 RESID 40 (D): H 8.261 8.261 8.190 0.071 RESID 41 (L): N 123.899 123.899 122.740 1.159 RESID 41 (L): HA 4.442 4.442 4.413 0.029 RESID 41 (L): CA 52.221 52.221 54.760 -2.539 RESID 41 (L): CB 43.009 43.009 45.242 -2.233 RESID 41 (L): H 8.663 8.663 7.838 0.825 RESID 42 (M): N 119.684 119.684 118.236 1.448 RESID 42 (M): HA 4.730 4.730 4.768 -0.038 RESID 42 (M): CA 54.695 54.695 55.276 -0.581 RESID 42 (M): CB 32.194 32.194 32.867 -0.673 RESID 42 (M): H 8.553 8.553 8.308 0.245 RESID 43 (G): N 113.052 113.052 111.342 1.710 RESID 43 (G): CA 43.378 43.378 46.470 -3.092 RESID 43 (G): H 8.618 8.618 8.733 -0.115 RESID 44 (P): HA 4.720 4.720 4.388 0.332 RESID 44 (P): CA 61.231 61.231 64.454 -3.223 RESID 44 (P): CB 31.953 31.953 31.562 0.390 RESID 45 (A): N 120.693 120.693 121.723 -1.030 RESID 45 (A): HA 3.984 3.984 4.153 -0.169 RESID 45 (A): CA 53.804 53.804 54.564 -0.760 RESID 45 (A): CB 17.967 17.967 18.390 -0.423 RESID 45 (A): H 7.524 7.524 8.157 -0.633 RESID 46 (F): N 122.306 122.306 119.082 3.224 RESID 46 (F): HA 3.962 3.962 4.185 -0.223 RESID 46 (F): CA 60.326 60.326 59.695 0.631 RESID 46 (F): CB 38.620 38.620 39.092 -0.472 RESID 46 (F): H 8.603 8.603 7.887 0.716 RESID 47 (A): N 123.253 123.253 121.522 1.731 RESID 47 (A): HA 4.088 4.088 4.034 0.054 RESID 47 (A): CA 53.951 53.951 54.204 -0.253 RESID 47 (A): CB 17.647 17.647 18.172 -0.525 RESID 47 (A): H 9.199 9.199 7.842 1.357 RESID 48 (A): N 117.571 117.571 119.232 -1.661 RESID 48 (A): HA 4.303 4.303 4.216 0.087 RESID 48 (A): CA 51.687 51.687 51.913 -0.227 RESID 48 (A): CB 18.772 18.772 20.145 -1.373 RESID 48 (A): H 7.262 7.262 7.478 -0.216 RESID 49 (G): N 103.229 103.229 106.133 -2.904 RESID 49 (G): CA 43.619 43.619 44.596 -0.977 RESID 49 (G): H 7.461 7.461 7.631 -0.170 RESID 50 (L): N 120.470 120.470 121.528 -1.058 RESID 50 (L): HA 3.518 3.518 4.077 -0.559 RESID 50 (L): CA 54.412 54.412 55.922 -1.510 RESID 50 (L): CB 40.955 40.955 41.104 -0.149 RESID 50 (L): H 7.224 7.224 7.479 -0.255 RESID 51 (R): N 119.645 119.645 123.708 -4.063 RESID 51 (R): CA 52.491 52.491 53.908 -1.417 RESID 51 (R): CB 33.816 33.816 34.103 -0.287 RESID 51 (R): H 8.678 8.678 8.027 0.651 RESID 52 (V): N 119.995 119.995 118.054 1.941 RESID 52 (V): HA 3.223 3.223 3.993 -0.770 RESID 52 (V): CA 64.218 64.218 62.858 1.360 RESID 52 (V): CB 30.149 30.149 31.774 -1.625 RESID 52 (V): H 8.482 8.482 8.462 0.020 RESID 53 (G): N 117.052 117.052 114.425 2.627 RESID 53 (G): CA 43.425 43.425 44.690 -1.264 RESID 53 (G): H 9.122 9.122 8.416 0.706 RESID 54 (D): N 124.203 124.203 123.039 1.164 RESID 54 (D): HA 4.833 4.833 4.859 -0.026 RESID 54 (D): CA 54.734 54.734 53.532 1.202 RESID 54 (D): CB 40.279 40.279 40.895 -0.616 RESID 54 (D): H 7.848 7.848 7.646 0.202 RESID 55 (Q): N 121.703 121.703 123.562 -1.859 RESID 55 (Q): HA 4.867 4.867 4.367 0.500 RESID 55 (Q): CA 53.526 53.526 55.962 -2.436 RESID 55 (Q): CB 29.032 29.032 29.044 -0.012 RESID 55 (Q): H 9.158 9.158 8.137 1.021 RESID 56 (L): N 124.733 124.733 126.520 -1.787 RESID 56 (L): HA 4.187 4.187 4.163 0.024 RESID 56 (L): CA 55.195 55.195 54.929 0.265 RESID 56 (L): CB 42.013 42.013 40.192 1.821 RESID 56 (L): H 8.770 8.770 8.605 0.165 RESID 57 (V): N 123.383 123.383 124.530 -1.147 RESID 57 (V): HA 4.308 4.308 4.254 0.054 RESID 57 (V): CA 63.143 63.143 62.792 0.351 RESID 57 (V): CB 32.635 32.635 33.428 -0.793 RESID 57 (V): H 8.889 8.889 7.661 1.228 RESID 58 (R): N 118.094 118.094 118.453 -0.359 RESID 58 (R): HA 5.338 5.338 3.678 1.660 RESID 58 (R): CA 54.212 54.212 56.955 -2.743 RESID 58 (R): CB 34.613 34.613 28.862 5.751 RESID 58 (R): H 8.531 8.531 7.407 1.124 RESID 59 (F): N 123.332 123.332 116.380 6.952 RESID 59 (F): HA 4.935 4.935 4.563 0.372 RESID 59 (F): CA 56.856 56.856 56.308 0.548 RESID 59 (F): CB 42.971 42.971 42.833 0.138 RESID 59 (F): H 9.295 9.295 7.483 1.812 RESID 60 (A): N 127.537 127.537 125.665 1.872 RESID 60 (A): HA 3.587 3.587 4.261 -0.674 RESID 60 (A): CA 52.374 52.374 52.866 -0.492 RESID 60 (A): CB 15.473 15.473 17.967 -2.494 RESID 60 (A): H 8.356 8.356 8.863 -0.507 RESID 61 (G): N 103.058 103.058 112.423 -9.365 RESID 61 (G): CA 43.787 43.787 44.627 -0.840 RESID 61 (G): H 9.178 9.178 7.992 1.186 RESID 62 (Y): N 120.218 120.218 116.853 3.365 RESID 62 (Y): HA 4.630 4.630 4.130 0.500 RESID 62 (Y): CA 56.577 56.577 58.689 -2.112 RESID 62 (Y): CB 38.892 38.892 35.846 3.046 RESID 62 (Y): H 7.888 7.888 7.611 0.277 RESID 63 (T): N 120.933 120.933 112.541 8.392 RESID 63 (T): HA 4.479 4.479 5.122 -0.643 RESID 63 (T): CA 62.851 62.851 60.480 2.371 RESID 63 (T): CB 67.848 67.848 71.750 -3.902 RESID 63 (T): H 9.108 9.108 7.717 1.391 RESID 64 (V): N 121.039 121.039 122.304 -1.265 RESID 64 (V): HA 4.599 4.599 4.659 -0.060 RESID 64 (V): CA 58.867 58.867 61.142 -2.275 RESID 64 (V): CB 33.004 33.004 35.438 -2.434 RESID 64 (V): H 7.782 7.782 8.054 -0.272 RESID 65 (T): N 114.373 114.373 115.292 -0.919 RESID 65 (T): HA 4.452 4.452 4.474 -0.022 RESID 65 (T): CA 60.536 60.536 62.436 -1.900 RESID 65 (T): CB 69.037 69.037 69.845 -0.808 RESID 65 (T): H 9.053 9.053 8.434 0.619 RESID 66 (E): N 115.766 115.766 119.813 -4.047 RESID 66 (E): HA 4.563 4.563 4.437 0.126 RESID 66 (E): CA 53.387 53.387 55.730 -2.344 RESID 66 (E): CB 31.565 31.565 30.944 0.621 RESID 66 (E): H 7.345 7.345 8.033 -0.688 RESID 67 (L): N 124.674 124.674 118.125 6.549 RESID 67 (L): HA 3.934 3.934 4.464 -0.530 RESID 67 (L): CA 57.535 57.535 57.725 -0.190 RESID 67 (L): CB 41.053 41.053 40.501 0.552 RESID 67 (L): H 8.906 8.906 8.495 0.411 RESID 68 (A): N 120.493 120.493 121.303 -0.810 RESID 68 (A): HA 4.136 4.136 4.188 -0.052 RESID 68 (A): CA 54.674 54.674 54.945 -0.271 RESID 68 (A): CB 16.521 16.521 17.690 -1.169 RESID 68 (A): H 9.022 9.022 8.521 0.501 RESID 69 (A): N 119.695 119.695 121.716 -2.021 RESID 69 (A): HA 4.162 4.162 4.303 -0.141 RESID 69 (A): CA 54.020 54.020 54.863 -0.843 RESID 69 (A): CB 17.663 17.663 18.594 -0.931 RESID 69 (A): H 7.258 7.258 7.925 -0.667 RESID 70 (F): N 119.274 119.274 118.388 0.886 RESID 70 (F): HA 3.959 3.959 4.308 -0.349 RESID 70 (F): CA 60.960 60.960 60.833 0.127 RESID 70 (F): CB 38.432 38.432 39.968 -1.536 RESID 70 (F): H 7.769 7.769 7.913 -0.144 RESID 71 (N): N 117.363 117.363 118.815 -1.452 RESID 71 (N): HA 4.102 4.102 4.545 -0.443 RESID 71 (N): CA 54.697 54.697 56.495 -1.798 RESID 71 (N): CB 36.073 36.073 38.757 -2.684 RESID 71 (N): H 8.801 8.801 8.591 0.210 RESID 72 (T): N 119.746 119.746 115.591 4.155 RESID 72 (T): HA 4.220 4.220 4.125 0.095 RESID 72 (T): CA 65.927 65.927 65.871 0.056 RESID 72 (T): CB 67.600 67.600 68.729 -1.129 RESID 72 (T): H 8.109 8.109 8.109 -0.000 RESID 73 (V): N 123.156 123.156 118.662 4.494 RESID 73 (V): HA 3.455 3.455 3.866 -0.411 RESID 73 (V): CA 66.156 66.156 66.096 0.060 RESID 73 (V): CB 30.336 30.336 30.885 -0.549 RESID 73 (V): H 7.744 7.744 7.480 0.264 RESID 74 (V): N 120.420 120.420 121.575 -1.155 RESID 74 (V): HA 3.366 3.366 3.556 -0.190 RESID 74 (V): CA 65.598 65.598 66.190 -0.592 RESID 74 (V): CB 30.485 30.485 31.201 -0.716 RESID 74 (V): H 8.154 8.154 7.714 0.440 RESID 75 (A): N 120.206 120.206 122.178 -1.972 RESID 75 (A): HA 3.995 3.995 3.986 0.009 RESID 75 (A): CA 53.999 53.999 55.314 -1.315 RESID 75 (A): CB 16.964 16.964 18.388 -1.424 RESID 75 (A): H 7.788 7.788 8.207 -0.419 RESID 76 (R): N 114.701 114.701 116.367 -1.666 RESID 76 (R): HA 4.085 4.085 4.172 -0.087 RESID 76 (R): CA 56.982 56.982 57.414 -0.432 RESID 76 (R): CB 30.684 30.684 29.768 0.916 RESID 76 (R): H 7.705 7.705 7.580 0.125 RESID 77 (H): N 112.695 112.695 118.091 -5.396 RESID 77 (H): HA 4.810 4.810 4.390 0.420 RESID 77 (H): CA 56.161 56.161 57.846 -1.685 RESID 77 (H): CB 31.033 31.033 30.103 0.930 RESID 77 (H): H 8.123 8.123 7.704 0.419 RESID 78 (V): N 119.219 119.219 120.264 -1.045 RESID 78 (V): HA 3.893 3.893 3.967 -0.074 RESID 78 (V): CA 63.565 63.565 63.904 -0.339 RESID 78 (V): CB 29.128 29.128 29.958 -0.830 RESID 78 (V): H 8.034 8.034 7.970 0.064 RESID 79 (R): N 126.908 126.908 126.023 0.885 RESID 79 (R): CA 51.361 51.361 52.539 -1.178 RESID 79 (R): CB 30.191 30.191 33.506 -3.315 RESID 79 (R): H 7.023 7.023 7.835 -0.812 RESID 80 (P): HA 4.025 4.025 4.518 -0.493 RESID 80 (P): CA 63.570 63.570 63.547 0.023 RESID 80 (P): CB 31.212 31.212 31.181 0.031 RESID 81 (S): N 115.039 115.039 115.775 -0.736 RESID 81 (S): HA 4.047 4.047 3.978 0.069 RESID 81 (S): CA 60.713 60.713 58.815 1.899 RESID 81 (S): H 8.210 8.210 8.535 -0.325 RESID 82 (A): N 123.546 123.546 123.790 -0.244 RESID 82 (A): HA 4.346 4.346 4.557 -0.211 RESID 82 (A): CA 51.506 51.506 51.459 0.047 RESID 82 (A): CB 19.095 19.095 19.997 -0.902 RESID 82 (A): H 7.770 7.770 7.384 0.386 RESID 83 (S): N 116.753 116.753 118.960 -2.207 RESID 83 (S): HA 5.129 5.129 5.007 0.122 RESID 83 (S): CA 56.582 56.582 57.908 -1.327 RESID 83 (S): CB 62.554 62.554 64.576 -2.022 RESID 83 (S): H 8.524 8.524 8.650 -0.126 RESID 84 (I): N 126.985 126.985 124.121 2.864 RESID 84 (I): CA 54.786 54.786 58.193 -3.407 RESID 84 (I): CB 38.424 38.424 42.006 -3.582 RESID 84 (I): H 9.599 9.599 8.290 1.309 RESID 85 (P): HA 4.945 4.945 4.520 0.425 RESID 85 (P): CA 61.554 61.554 62.642 -1.089 RESID 85 (P): CB 31.427 31.427 31.263 0.164 RESID 86 (V): N 123.811 123.811 126.249 -2.438 RESID 86 (V): HA 4.849 4.849 4.068 0.781 RESID 86 (V): CA 59.773 59.773 60.596 -0.824 RESID 86 (V): CB 34.644 34.644 33.828 0.817 RESID 86 (V): H 9.033 9.033 8.003 1.030 RESID 87 (V): N 127.839 127.839 122.831 5.008 RESID 87 (V): HA 4.972 4.972 4.174 0.798 RESID 87 (V): CA 60.693 60.693 61.819 -1.126 RESID 87 (V): CB 32.418 32.418 32.436 -0.018 RESID 87 (V): H 9.132 9.132 8.122 1.010 RESID 88 (F): N 127.301 127.301 126.288 1.013 RESID 88 (F): HA 5.618 5.618 5.299 0.319 RESID 88 (F): CA 54.211 54.211 56.141 -1.930 RESID 88 (F): CB 41.002 41.002 43.035 -2.033 RESID 88 (F): H 9.248 9.248 8.249 0.999 RESID 89 (S): N 113.734 113.734 114.485 -0.751 RESID 89 (S): HA 5.336 5.336 5.275 0.061 RESID 89 (S): CA 54.452 54.452 57.331 -2.879 RESID 89 (S): CB 64.474 64.474 66.427 -1.953 RESID 89 (S): H 9.689 9.689 8.365 1.324 RESID 90 (R): N 128.114 128.114 123.826 4.288 RESID 90 (R): HA 4.747 4.747 4.810 -0.063 RESID 90 (R): CA 54.122 54.122 55.641 -1.519 RESID 90 (R): CB 32.336 32.336 32.004 0.332 RESID 90 (R): H 8.561 8.561 8.108 0.453 RESID 91 (D): N 129.790 129.790 124.274 5.516 RESID 91 (D): HA 4.269 4.269 4.351 -0.082 RESID 91 (D): CA 54.501 54.501 55.325 -0.824 RESID 91 (D): CB 39.081 39.081 39.441 -0.360 RESID 91 (D): H 9.461 9.461 8.898 0.563 RESID 92 (G): N 102.404 102.404 103.095 -0.691 RESID 92 (G): CA 44.305 44.305 44.888 -0.583 RESID 92 (G): H 8.391 8.391 8.370 0.021 RESID 93 (V): N 123.090 123.090 120.915 2.175 RESID 93 (V): HA 4.002 4.002 3.846 0.156 RESID 93 (V): CA 61.266 61.266 63.144 -1.878 RESID 93 (V): CB 31.818 31.818 32.554 -0.736 RESID 93 (V): H 7.682 7.682 7.537 0.145 RESID 94 (V): N 128.414 128.414 125.094 3.320 RESID 94 (V): HA 4.134 4.134 3.968 0.166 RESID 94 (V): CA 62.340 62.340 61.005 1.335 RESID 94 (V): CB 30.116 30.116 31.135 -1.019 RESID 94 (V): H 8.400 8.400 8.143 0.257 RESID 95 (M): N 129.196 129.196 128.537 0.659 RESID 95 (M): HA 4.352 4.352 4.849 -0.497 RESID 95 (M): CA 53.674 53.674 54.644 -0.970 RESID 95 (M): CB 36.104 36.104 37.424 -1.320 RESID 95 (M): H 9.100 9.100 8.278 0.822 RESID 96 (S): N 111.540 111.540 116.613 -5.073 RESID 96 (S): HA 5.469 5.469 5.106 0.363 RESID 96 (S): CA 55.830 55.830 57.753 -1.923 RESID 96 (S): CB 65.471 65.471 65.762 -0.291 RESID 96 (S): H 8.004 8.004 8.362 -0.358 RESID 97 (A): N 124.079 124.079 127.891 -3.812 RESID 97 (A): HA 4.788 4.788 4.744 0.044 RESID 97 (A): CA 50.399 50.399 52.002 -1.603 RESID 97 (A): CB 22.544 22.544 22.182 0.362 RESID 97 (A): H 9.145 9.145 8.386 0.759 RESID 98 (T): N 117.342 117.342 118.398 -1.056 RESID 98 (T): HA 4.823 4.823 4.434 0.389 RESID 98 (T): CA 61.053 61.053 63.224 -2.171 RESID 98 (T): CB 69.913 69.913 69.060 0.853 RESID 98 (T): H 8.754 8.754 8.402 0.352 RESID 99 (I): N 125.689 125.689 124.400 1.289 RESID 99 (I): HA 4.111 4.111 4.586 -0.475 RESID 99 (I): CA 59.369 59.369 60.049 -0.680 RESID 99 (I): CB 39.691 39.691 40.185 -0.494 RESID 99 (I): H 8.868 8.868 8.009 0.859 RESID 100 (V): N 129.871 129.871 126.400 3.471 RESID 100 (V): HA 4.666 4.666 4.273 0.393 RESID 100 (V): CA 60.867 60.867 61.631 -0.764 RESID 100 (V): CB 29.610 29.610 31.832 -2.222 RESID 100 (V): H 8.818 8.818 8.517 0.301 RESID 101 (V): N 128.299 128.299 127.511 0.788 RESID 101 (V): HA 3.369 3.369 4.249 -0.880 RESID 101 (V): CA 64.327 64.327 61.307 3.020 RESID 101 (V): CB 30.974 30.974 33.261 -2.287 RESID 101 (V): H 8.795 8.795 7.829 0.966 RESID 102 (G): N 115.466 115.466 113.552 1.914 RESID 102 (G): CA 43.680 43.680 44.559 -0.879 RESID 102 (G): H 8.393 8.393 8.576 -0.183 RESID 103 (E): N 119.459 119.459 125.756 -6.297 RESID 103 (E): HA 4.955 4.955 4.327 0.628 RESID 103 (E): CA 54.746 54.746 57.725 -2.979 RESID 103 (E): CB 32.201 32.201 30.446 1.755 RESID 103 (E): H 8.386 8.386 8.462 -0.076 RESID 104 (L): N 123.881 123.881 118.055 5.826 RESID 104 (L): HA 4.700 4.700 4.488 0.212 RESID 104 (L): CA 52.567 52.567 53.636 -1.069 RESID 104 (L): CB 44.058 44.058 44.528 -0.470 RESID 104 (L): H 8.735 8.735 7.704 1.031 N HA C CA CB H RESID 3 (T): -2.223 0.145 ----- -1.048 -0.602 -0.439 RESID 4 (R): -2.344 ----- ----- ----- ----- 0.072 RESID 5 (P): ----- -0.117 ----- 1.562 1.387 ----- RESID 6 (Y): -2.493 -0.045 ----- -1.343 -0.863 -0.580 RESID 7 (L): 4.672 ----- ----- ----- -0.748 0.079 RESID 8 (G): ----- ----- ----- 0.612 ----- ----- RESID 9 (F): -2.031 0.545 ----- -0.323 -1.082 -0.424 RESID 10 (R): -2.531 0.184 ----- -1.313 0.949 -0.255 RESID 11 (V): -4.321 0.234 ----- -1.894 -0.981 0.233 RESID 12 (A): -8.425 -0.249 ----- -1.274 0.823 0.682 RESID 13 (V): -2.864 0.515 ----- -1.022 -0.688 -0.128 RESID 14 (G): 1.816 ----- ----- -1.754 ----- 0.801 RESID 15 (R): -0.640 0.381 ----- -1.194 0.236 -0.025 RESID 16 (D): 2.537 -0.034 ----- -1.423 -1.119 0.132 RESID 17 (S): -0.096 -0.093 ----- -0.347 -1.538 0.319 RESID 18 (S): 1.799 0.176 ----- -1.234 -1.122 0.591 RESID 19 (G): 0.584 ----- ----- -0.727 ----- -0.667 RESID 20 (C): 2.749 -0.317 ----- -0.363 -1.395 -0.171 RESID 21 (T): 3.529 0.818 ----- -1.283 0.786 0.709 RESID 22 (T): 0.571 -0.321 ----- -0.928 -0.107 0.328 RESID 23 (L): -1.506 0.028 ----- -1.327 -2.454 0.431 RESID 24 (S): 2.673 0.400 ----- -1.266 -0.270 0.666 RESID 25 (I): -1.243 -0.446 ----- 0.756 -5.144 0.576 RESID 26 (Q): 3.257 -0.009 ----- -2.551 0.001 0.482 RESID 27 (E): 0.631 ----- ----- 0.034 -0.041 -0.352 RESID 28 (V): ----- 0.105 ----- -0.536 1.024 ----- RESID 29 (T): 5.167 -0.234 ----- -0.093 -0.193 -0.557 RESID 30 (Q): 10.225 -0.909 ----- 2.134 -1.137 0.630 RESID 31 (T): 3.976 0.927 ----- -2.155 2.523 -0.093 RESID 32 (Y): 0.319 0.055 ----- -2.528 -1.603 1.926 RESID 33 (T): -3.297 0.106 ----- -1.085 -2.422 0.727 RESID 34 (G): 4.801 ----- ----- -1.665 ----- 0.497 RESID 35 (S): -2.965 -0.286 ----- 0.766 -1.268 0.364 RESID 36 (N): -2.689 0.214 ----- -1.244 -0.885 -0.307 RESID 37 (G): 7.230 ----- ----- -0.691 ----- 0.783 RESID 38 (G): -0.385 ----- ----- -1.316 ----- 0.086 RESID 39 (A): -1.360 -0.157 ----- -0.826 -1.516 0.187 RESID 40 (D): 0.067 -0.083 ----- -0.500 -0.917 0.071 RESID 41 (L): 1.159 0.029 ----- -2.539 -2.233 0.825 RESID 42 (M): 1.448 -0.038 ----- -0.581 -0.673 0.245 RESID 43 (G): 1.710 ----- ----- -3.092 ----- -0.115 RESID 44 (P): ----- 0.332 ----- -3.223 0.390 ----- RESID 45 (A): -1.030 -0.169 ----- -0.760 -0.423 -0.633 RESID 46 (F): 3.224 -0.223 ----- 0.631 -0.472 0.716 RESID 47 (A): 1.731 0.054 ----- -0.253 -0.525 1.357 RESID 48 (A): -1.661 0.087 ----- -0.227 -1.373 -0.216 RESID 49 (G): -2.904 ----- ----- -0.977 ----- -0.170 RESID 50 (L): -1.058 -0.559 ----- -1.510 -0.149 -0.255 RESID 51 (R): -4.063 ----- ----- -1.417 -0.287 0.651 RESID 52 (V): 1.941 -0.770 ----- 1.360 -1.625 0.020 RESID 53 (G): 2.627 ----- ----- -1.264 ----- 0.706 RESID 54 (D): 1.164 -0.026 ----- 1.202 -0.616 0.202 RESID 55 (Q): -1.859 0.500 ----- -2.436 -0.012 1.021 RESID 56 (L): -1.787 0.024 ----- 0.265 1.821 0.165 RESID 57 (V): -1.147 0.054 ----- 0.351 -0.793 1.228 RESID 58 (R): -0.359 1.660 ----- -2.743 5.751 1.124 RESID 59 (F): 6.952 0.372 ----- 0.548 0.138 1.812 RESID 60 (A): 1.872 -0.674 ----- -0.492 -2.494 -0.507 RESID 61 (G): -9.365 ----- ----- -0.840 ----- 1.186 RESID 62 (Y): 3.365 0.500 ----- -2.112 3.046 0.277 RESID 63 (T): 8.392 -0.643 ----- 2.371 -3.902 1.391 RESID 64 (V): -1.265 -0.060 ----- -2.275 -2.434 -0.272 RESID 65 (T): -0.919 -0.022 ----- -1.900 -0.808 0.619 RESID 66 (E): -4.047 0.126 ----- -2.344 0.621 -0.688 RESID 67 (L): 6.549 -0.530 ----- -0.190 0.552 0.411 RESID 68 (A): -0.810 -0.052 ----- -0.271 -1.169 0.501 RESID 69 (A): -2.021 -0.141 ----- -0.843 -0.931 -0.667 RESID 70 (F): 0.886 -0.349 ----- 0.127 -1.536 -0.144 RESID 71 (N): -1.452 -0.443 ----- -1.798 -2.684 0.210 RESID 72 (T): 4.155 0.095 ----- 0.056 -1.129 -0.000 RESID 73 (V): 4.494 -0.411 ----- 0.060 -0.549 0.264 RESID 74 (V): -1.155 -0.190 ----- -0.592 -0.716 0.440 RESID 75 (A): -1.972 0.009 ----- -1.315 -1.424 -0.419 RESID 76 (R): -1.666 -0.087 ----- -0.432 0.916 0.125 RESID 77 (H): -5.396 0.420 ----- -1.685 0.930 0.419 RESID 78 (V): -1.045 -0.074 ----- -0.339 -0.830 0.064 RESID 79 (R): 0.885 ----- ----- -1.178 -3.315 -0.812 RESID 80 (P): ----- -0.493 ----- 0.023 0.031 ----- RESID 81 (S): -0.736 0.069 ----- 1.899 ----- -0.325 RESID 82 (A): -0.244 -0.211 ----- 0.047 -0.902 0.386 RESID 83 (S): -2.207 0.122 ----- -1.327 -2.022 -0.126 RESID 84 (I): 2.864 ----- ----- -3.407 -3.582 1.309 RESID 85 (P): ----- 0.425 ----- -1.089 0.164 ----- RESID 86 (V): -2.438 0.781 ----- -0.824 0.817 1.030 RESID 87 (V): 5.008 0.798 ----- -1.126 -0.018 1.010 RESID 88 (F): 1.013 0.319 ----- -1.930 -2.033 0.999 RESID 89 (S): -0.751 0.061 ----- -2.879 -1.953 1.324 RESID 90 (R): 4.288 -0.063 ----- -1.519 0.332 0.453 RESID 91 (D): 5.516 -0.082 ----- -0.824 -0.360 0.563 RESID 92 (G): -0.691 ----- ----- -0.583 ----- 0.021 RESID 93 (V): 2.175 0.156 ----- -1.878 -0.736 0.145 RESID 94 (V): 3.320 0.166 ----- 1.335 -1.019 0.257 RESID 95 (M): 0.659 -0.497 ----- -0.970 -1.320 0.822 RESID 96 (S): -5.073 0.363 ----- -1.923 -0.291 -0.358 RESID 97 (A): -3.812 0.044 ----- -1.603 0.362 0.759 RESID 98 (T): -1.056 0.389 ----- -2.171 0.853 0.352 RESID 99 (I): 1.289 -0.475 ----- -0.680 -0.494 0.859 RESID 100 (V): 3.471 0.393 ----- -0.764 -2.222 0.301 RESID 101 (V): 0.788 -0.880 ----- 3.020 -2.287 0.966 RESID 102 (G): 1.914 ----- ----- -0.879 ----- -0.183 RESID 103 (E): -6.297 0.628 ----- -2.979 1.755 -0.076 RESID 104 (L): 5.826 0.212 ----- -1.069 -0.470 1.031 DATA CS_STAT_INFO N RMS: 3.449 ppm Count: 97 Average Difference: -0.411 +/- 3.442 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 107 Average Difference: -0.033 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 101 Average Difference: 0.870 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.642 ppm Count: 89 Average Difference: 0.649 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 97 Average Difference: -0.311 +/- 0.577 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 117.879 4.732 RESID 2 (L): HA 4.392 4.392 4.644 -0.252 RESID 2 (L): CA 54.332 54.332 55.763 -1.431 RESID 2 (L): CB 41.317 41.317 45.486 -4.169 RESID 2 (L): H 8.535 8.535 9.120 -0.585 RESID 3 (T): N 112.475 112.475 114.809 -2.334 RESID 3 (T): HA 4.777 4.777 4.508 0.269 RESID 3 (T): CA 59.259 59.259 60.531 -1.272 RESID 3 (T): CB 70.185 70.185 70.062 0.123 RESID 3 (T): H 7.903 7.903 8.403 -0.500 RESID 4 (R): N 120.183 120.183 122.365 -2.182 RESID 4 (R): H 8.809 8.809 8.665 0.144 RESID 5 (P): HA 4.372 4.372 4.623 -0.251 RESID 5 (P): CA 65.017 65.017 63.106 1.911 RESID 5 (P): CB 31.588 31.588 30.293 1.295 RESID 6 (Y): N 120.727 120.727 122.177 -1.450 RESID 6 (Y): HA 4.634 4.634 4.667 -0.033 RESID 6 (Y): CA 56.076 56.076 57.368 -1.292 RESID 6 (Y): CB 41.054 41.054 42.278 -1.224 RESID 6 (Y): H 7.530 7.530 8.144 -0.614 RESID 7 (L): N 126.575 126.575 120.809 5.766 RESID 7 (L): CB 42.407 42.407 43.417 -1.010 RESID 7 (L): H 8.500 8.500 8.393 0.107 RESID 8 (G): CA 45.707 45.707 44.778 0.929 RESID 9 (F): N 114.612 114.612 115.505 -0.893 RESID 9 (F): HA 5.358 5.358 4.667 0.691 RESID 9 (F): CA 55.262 55.262 56.552 -1.290 RESID 9 (F): CB 39.454 39.454 40.175 -0.721 RESID 9 (F): H 7.102 7.102 7.405 -0.303 RESID 10 (R): N 117.800 117.800 121.298 -3.498 RESID 10 (R): HA 4.671 4.671 4.558 0.113 RESID 10 (R): CA 53.399 53.399 55.059 -1.660 RESID 10 (R): CB 33.815 33.815 33.266 0.549 RESID 10 (R): H 8.206 8.206 8.657 -0.451 RESID 11 (V): N 117.216 117.216 122.274 -5.058 RESID 11 (V): HA 5.167 5.167 4.754 0.413 RESID 11 (V): CA 58.190 58.190 60.223 -2.033 RESID 11 (V): CB 33.875 33.875 34.952 -1.077 RESID 11 (V): H 8.601 8.601 8.408 0.193 RESID 12 (A): N 123.025 123.025 132.551 -9.526 RESID 12 (A): HA 4.580 4.580 4.817 -0.237 RESID 12 (A): CA 49.543 49.543 50.514 -0.972 RESID 12 (A): CB 21.782 21.782 20.934 0.848 RESID 12 (A): H 8.861 8.861 8.127 0.734 RESID 13 (V): N 121.395 121.395 124.809 -3.414 RESID 13 (V): HA 4.551 4.551 4.153 0.398 RESID 13 (V): CA 61.283 61.283 62.811 -1.528 RESID 13 (V): CB 31.694 31.694 32.625 -0.931 RESID 13 (V): H 8.585 8.585 8.646 -0.061 RESID 14 (G): N 117.546 117.546 116.479 1.067 RESID 14 (G): CA 43.384 43.384 45.157 -1.773 RESID 14 (G): H 8.789 8.789 8.639 0.150 RESID 15 (R): N 120.075 120.075 119.952 0.123 RESID 15 (R): HA 5.110 5.110 4.670 0.440 RESID 15 (R): CA 53.893 53.893 55.108 -1.216 RESID 15 (R): CB 32.756 32.756 32.888 -0.132 RESID 15 (R): H 8.299 8.299 8.328 -0.029 RESID 16 (D): N 123.872 123.872 122.838 1.034 RESID 16 (D): HA 4.745 4.745 4.760 -0.015 RESID 16 (D): CA 51.371 51.371 52.348 -0.977 RESID 16 (D): CB 40.752 40.752 41.615 -0.863 RESID 16 (D): H 8.619 8.619 8.240 0.379 RESID 17 (S): N 114.309 114.309 113.683 0.626 RESID 17 (S): HA 4.196 4.196 4.169 0.027 RESID 17 (S): CA 59.950 59.950 60.403 -0.452 RESID 17 (S): CB 61.825 61.825 63.180 -1.355 RESID 17 (S): H 8.624 8.624 8.372 0.252 RESID 18 (S): N 117.903 117.903 116.131 1.772 RESID 18 (S): HA 4.597 4.597 4.322 0.275 RESID 18 (S): CA 57.732 57.732 59.483 -1.751 RESID 18 (S): CB 63.470 63.470 63.461 0.009 RESID 18 (S): H 8.385 8.385 7.656 0.729 RESID 19 (G): N 109.883 109.883 109.116 0.767 RESID 19 (G): CA 44.171 44.171 45.124 -0.953 RESID 19 (G): H 8.214 8.214 8.743 -0.529 RESID 20 (C): N 122.167 122.167 119.325 2.842 RESID 20 (C): HA 4.488 4.488 4.596 -0.108 RESID 20 (C): CA 58.037 58.037 58.516 -0.479 RESID 20 (C): CB 26.685 26.685 29.070 -2.385 RESID 20 (C): H 8.286 8.286 8.050 0.236 RESID 21 (T): N 119.387 119.387 115.219 4.168 RESID 21 (T): HA 4.764 4.764 4.168 0.596 RESID 21 (T): CA 61.953 61.953 63.721 -1.768 RESID 21 (T): CB 68.795 68.795 67.093 1.702 RESID 21 (T): H 8.626 8.626 8.354 0.272 RESID 22 (T): N 116.611 116.611 113.618 2.993 RESID 22 (T): HA 4.513 4.513 4.927 -0.414 RESID 22 (T): CA 58.918 58.918 59.467 -0.549 RESID 22 (T): CB 71.128 71.128 71.879 -0.751 RESID 22 (T): H 8.343 8.343 7.927 0.416 RESID 23 (L): N 122.893 122.893 121.889 1.004 RESID 23 (L): HA 4.932 4.932 5.060 -0.128 RESID 23 (L): CA 52.487 52.487 54.030 -1.543 RESID 23 (L): CB 42.265 42.265 44.948 -2.683 RESID 23 (L): H 9.157 9.157 8.619 0.538 RESID 24 (S): N 116.771 116.771 118.900 -2.129 RESID 24 (S): HA 5.173 5.173 4.696 0.477 RESID 24 (S): CA 55.247 55.247 57.728 -2.481 RESID 24 (S): CB 64.841 64.841 64.246 0.595 RESID 24 (S): H 8.656 8.656 8.038 0.618 RESID 25 (I): N 122.747 122.747 123.747 -1.000 RESID 25 (I): HA 4.031 4.031 4.684 -0.653 RESID 25 (I): CA 61.270 61.270 58.650 2.620 RESID 25 (I): CB 34.649 34.649 37.119 -2.470 RESID 25 (I): H 9.023 9.023 7.879 1.144 RESID 26 (Q): N 129.779 129.779 126.288 3.491 RESID 26 (Q): HA 4.429 4.429 4.308 0.121 RESID 26 (Q): CA 54.587 54.587 57.789 -3.202 RESID 26 (Q): CB 30.276 30.276 29.721 0.555 RESID 26 (Q): H 9.093 9.093 8.486 0.607 RESID 27 (E): N 118.722 118.722 118.450 0.272 RESID 27 (E): CA 54.964 54.964 55.130 -0.166 RESID 27 (E): CB 33.022 33.022 33.167 -0.145 RESID 27 (E): H 7.479 7.479 7.849 -0.370 RESID 28 (V): HA 4.443 4.443 4.254 0.189 RESID 28 (V): CA 61.155 61.155 61.487 -0.332 RESID 28 (V): CB 33.680 33.680 33.393 0.287 RESID 29 (T): N 124.459 124.459 119.492 4.967 RESID 29 (T): HA 4.183 4.183 4.393 -0.210 RESID 29 (T): CA 62.474 62.474 63.142 -0.668 RESID 29 (T): CB 68.811 68.811 69.003 -0.192 RESID 29 (T): H 8.009 8.009 8.382 -0.372 RESID 30 (Q): N 130.053 130.053 121.028 9.025 RESID 30 (Q): HA 3.522 3.522 4.263 -0.741 RESID 30 (Q): CA 58.886 58.886 57.828 1.058 RESID 30 (Q): CB 27.305 27.305 28.828 -1.523 RESID 30 (Q): H 9.321 9.321 8.095 1.226 RESID 31 (T): N 111.234 111.234 109.984 1.250 RESID 31 (T): HA 5.509 5.509 4.490 1.019 RESID 31 (T): CA 58.798 58.798 61.096 -2.298 RESID 31 (T): CB 71.374 71.374 67.936 3.438 RESID 31 (T): H 7.630 7.630 7.829 -0.199 RESID 32 (Y): N 121.998 121.998 121.543 0.455 RESID 32 (Y): HA 4.803 4.803 4.627 0.176 RESID 32 (Y): CA 54.799 54.799 57.657 -2.858 RESID 32 (Y): CB 39.718 39.718 42.088 -2.370 RESID 32 (Y): H 9.359 9.359 7.516 1.843 RESID 33 (T): N 114.039 114.039 114.204 -0.165 RESID 33 (T): HA 4.390 4.390 4.570 -0.180 RESID 33 (T): CA 59.896 59.896 61.336 -1.440 RESID 33 (T): CB 69.135 69.135 71.464 -2.329 RESID 33 (T): H 7.985 7.985 7.743 0.242 RESID 34 (G): N 113.445 113.445 108.991 4.454 RESID 34 (G): CA 44.072 44.072 45.996 -1.924 RESID 34 (G): H 8.698 8.698 8.413 0.285 RESID 35 (S): N 113.837 113.837 117.885 -4.048 RESID 35 (S): HA 4.264 4.264 4.522 -0.258 RESID 35 (S): CA 57.651 57.651 57.446 0.205 RESID 35 (S): CB 63.056 63.056 63.876 -0.820 RESID 35 (S): H 8.039 8.039 7.852 0.187 RESID 36 (N): N 119.749 119.749 122.236 -2.487 RESID 36 (N): HA 4.584 4.584 4.380 0.204 RESID 36 (N): CA 52.781 52.781 54.221 -1.440 RESID 36 (N): CB 37.186 37.186 37.586 -0.400 RESID 36 (N): H 8.767 8.767 8.982 -0.215 RESID 37 (G): N 110.628 110.628 102.783 7.845 RESID 37 (G): CA 44.585 44.585 45.460 -0.875 RESID 37 (G): H 8.496 8.496 8.136 0.360 RESID 38 (G): N 108.654 108.654 107.166 1.488 RESID 38 (G): CA 44.100 44.100 45.921 -1.821 RESID 38 (G): H 7.955 7.955 7.922 0.033 RESID 39 (A): N 123.326 123.326 122.529 0.797 RESID 39 (A): HA 4.211 4.211 4.712 -0.501 RESID 39 (A): CA 50.838 50.838 51.512 -0.674 RESID 39 (A): CB 18.729 18.729 21.558 -2.829 RESID 39 (A): H 8.028 8.028 7.625 0.403 RESID 40 (D): N 119.573 119.573 118.825 0.748 RESID 40 (D): HA 4.387 4.387 4.304 0.083 RESID 40 (D): CA 53.994 53.994 54.314 -0.320 RESID 40 (D): CB 39.627 39.627 40.677 -1.050 RESID 40 (D): H 8.261 8.261 8.122 0.139 RESID 41 (L): N 123.899 123.899 122.404 1.495 RESID 41 (L): HA 4.442 4.442 4.533 -0.091 RESID 41 (L): CA 52.221 52.221 54.644 -2.423 RESID 41 (L): CB 43.009 43.009 45.731 -2.722 RESID 41 (L): H 8.663 8.663 7.893 0.770 RESID 42 (M): N 119.684 119.684 119.208 0.476 RESID 42 (M): HA 4.730 4.730 4.801 -0.071 RESID 42 (M): CA 54.695 54.695 55.514 -0.819 RESID 42 (M): CB 32.194 32.194 33.979 -1.785 RESID 42 (M): H 8.553 8.553 8.281 0.272 RESID 43 (G): N 113.052 113.052 110.218 2.834 RESID 43 (G): CA 43.378 43.378 46.381 -3.003 RESID 43 (G): H 8.618 8.618 8.588 0.030 RESID 44 (P): HA 4.720 4.720 4.481 0.239 RESID 44 (P): CA 61.231 61.231 64.702 -3.471 RESID 44 (P): CB 31.953 31.953 31.579 0.374 RESID 45 (A): N 120.693 120.693 122.163 -1.470 RESID 45 (A): HA 3.984 3.984 4.080 -0.096 RESID 45 (A): CA 53.804 53.804 54.796 -0.992 RESID 45 (A): CB 17.967 17.967 18.243 -0.276 RESID 45 (A): H 7.524 7.524 8.321 -0.797 RESID 46 (F): N 122.306 122.306 117.068 5.238 RESID 46 (F): HA 3.962 3.962 4.251 -0.289 RESID 46 (F): CA 60.326 60.326 59.632 0.694 RESID 46 (F): CB 38.620 38.620 39.196 -0.576 RESID 46 (F): H 8.603 8.603 8.237 0.366 RESID 47 (A): N 123.253 123.253 121.947 1.306 RESID 47 (A): HA 4.088 4.088 4.126 -0.038 RESID 47 (A): CA 53.951 53.951 54.582 -0.631 RESID 47 (A): CB 17.647 17.647 18.249 -0.602 RESID 47 (A): H 9.199 9.199 7.614 1.585 RESID 48 (A): N 117.571 117.571 118.655 -1.084 RESID 48 (A): HA 4.303 4.303 4.384 -0.081 RESID 48 (A): CA 51.687 51.687 52.123 -0.436 RESID 48 (A): CB 18.772 18.772 20.291 -1.519 RESID 48 (A): H 7.262 7.262 7.666 -0.404 RESID 49 (G): N 103.229 103.229 105.808 -2.579 RESID 49 (G): CA 43.619 43.619 44.742 -1.123 RESID 49 (G): H 7.461 7.461 7.631 -0.170 RESID 50 (L): N 120.470 120.470 122.912 -2.442 RESID 50 (L): HA 3.518 3.518 4.090 -0.572 RESID 50 (L): CA 54.412 54.412 55.303 -0.891 RESID 50 (L): CB 40.955 40.955 40.372 0.583 RESID 50 (L): H 7.224 7.224 8.140 -0.916 RESID 51 (R): N 119.645 119.645 123.780 -4.135 RESID 51 (R): CA 52.491 52.491 54.056 -1.565 RESID 51 (R): CB 33.816 33.816 34.638 -0.822 RESID 51 (R): H 8.678 8.678 8.021 0.657 RESID 52 (V): N 119.995 119.995 118.916 1.079 RESID 52 (V): HA 3.223 3.223 3.768 -0.545 RESID 52 (V): CA 64.218 64.218 63.099 1.119 RESID 52 (V): CB 30.149 30.149 31.519 -1.370 RESID 52 (V): H 8.482 8.482 8.295 0.187 RESID 53 (G): N 117.052 117.052 116.258 0.794 RESID 53 (G): CA 43.425 43.425 44.768 -1.343 RESID 53 (G): H 9.122 9.122 8.520 0.602 RESID 54 (D): N 124.203 124.203 123.711 0.492 RESID 54 (D): HA 4.833 4.833 4.661 0.172 RESID 54 (D): CA 54.734 54.734 54.496 0.238 RESID 54 (D): CB 40.279 40.279 41.307 -1.028 RESID 54 (D): H 7.848 7.848 7.851 -0.003 RESID 55 (Q): N 121.703 121.703 119.219 2.484 RESID 55 (Q): HA 4.867 4.867 4.508 0.359 RESID 55 (Q): CA 53.526 53.526 55.775 -2.249 RESID 55 (Q): CB 29.032 29.032 30.572 -1.540 RESID 55 (Q): H 9.158 9.158 8.087 1.071 RESID 56 (L): N 124.733 124.733 126.817 -2.084 RESID 56 (L): HA 4.187 4.187 4.961 -0.774 RESID 56 (L): CA 55.195 55.195 54.018 1.177 RESID 56 (L): CB 42.013 42.013 43.790 -1.777 RESID 56 (L): H 8.770 8.770 8.069 0.701 RESID 57 (V): N 123.383 123.383 121.711 1.672 RESID 57 (V): HA 4.308 4.308 4.455 -0.147 RESID 57 (V): CA 63.143 63.143 61.484 1.659 RESID 57 (V): CB 32.635 32.635 33.177 -0.542 RESID 57 (V): H 8.889 8.889 8.340 0.549 RESID 58 (R): N 118.094 118.094 120.254 -2.160 RESID 58 (R): HA 5.338 5.338 3.772 1.566 RESID 58 (R): CA 54.212 54.212 57.346 -3.134 RESID 58 (R): CB 34.613 34.613 28.750 5.862 RESID 58 (R): H 8.531 8.531 7.522 1.009 RESID 59 (F): N 123.332 123.332 116.594 6.738 RESID 59 (F): HA 4.935 4.935 4.563 0.372 RESID 59 (F): CA 56.856 56.856 56.139 0.717 RESID 59 (F): CB 42.971 42.971 42.180 0.791 RESID 59 (F): H 9.295 9.295 7.474 1.821 RESID 60 (A): N 127.537 127.537 125.524 2.013 RESID 60 (A): HA 3.587 3.587 4.199 -0.612 RESID 60 (A): CA 52.374 52.374 52.682 -0.308 RESID 60 (A): CB 15.473 15.473 17.855 -2.382 RESID 60 (A): H 8.356 8.356 8.765 -0.409 RESID 61 (G): N 103.058 103.058 112.022 -8.964 RESID 61 (G): CA 43.787 43.787 44.830 -1.043 RESID 61 (G): H 9.178 9.178 7.911 1.267 RESID 62 (Y): N 120.218 120.218 116.395 3.823 RESID 62 (Y): HA 4.630 4.630 4.122 0.508 RESID 62 (Y): CA 56.577 56.577 58.279 -1.702 RESID 62 (Y): CB 38.892 38.892 35.185 3.707 RESID 62 (Y): H 7.888 7.888 7.391 0.497 RESID 63 (T): N 120.933 120.933 112.847 8.086 RESID 63 (T): HA 4.479 4.479 5.465 -0.986 RESID 63 (T): CA 62.851 62.851 59.536 3.315 RESID 63 (T): CB 67.848 67.848 71.173 -3.325 RESID 63 (T): H 9.108 9.108 7.643 1.465 RESID 64 (V): N 121.039 121.039 125.779 -4.740 RESID 64 (V): HA 4.599 4.599 4.691 -0.092 RESID 64 (V): CA 58.867 58.867 60.903 -2.036 RESID 64 (V): CB 33.004 33.004 35.351 -2.347 RESID 64 (V): H 7.782 7.782 8.694 -0.912 RESID 65 (T): N 114.373 114.373 115.829 -1.456 RESID 65 (T): HA 4.452 4.452 4.423 0.029 RESID 65 (T): CA 60.536 60.536 62.636 -2.100 RESID 65 (T): CB 69.037 69.037 69.592 -0.555 RESID 65 (T): H 9.053 9.053 8.356 0.697 RESID 66 (E): N 115.766 115.766 118.544 -2.778 RESID 66 (E): HA 4.563 4.563 4.442 0.121 RESID 66 (E): CA 53.387 53.387 55.798 -2.411 RESID 66 (E): CB 31.565 31.565 30.365 1.200 RESID 66 (E): H 7.345 7.345 7.816 -0.471 RESID 67 (L): N 124.674 124.674 117.409 7.265 RESID 67 (L): HA 3.934 3.934 4.290 -0.356 RESID 67 (L): CA 57.535 57.535 57.852 -0.317 RESID 67 (L): CB 41.053 41.053 41.174 -0.121 RESID 67 (L): H 8.906 8.906 8.759 0.147 RESID 68 (A): N 120.493 120.493 121.466 -0.973 RESID 68 (A): HA 4.136 4.136 4.069 0.067 RESID 68 (A): CA 54.674 54.674 54.884 -0.210 RESID 68 (A): CB 16.521 16.521 17.825 -1.304 RESID 68 (A): H 9.022 9.022 8.074 0.948 RESID 69 (A): N 119.695 119.695 121.931 -2.236 RESID 69 (A): HA 4.162 4.162 4.248 -0.086 RESID 69 (A): CA 54.020 54.020 54.639 -0.619 RESID 69 (A): CB 17.663 17.663 18.717 -1.054 RESID 69 (A): H 7.258 7.258 7.759 -0.501 RESID 70 (F): N 119.274 119.274 119.048 0.226 RESID 70 (F): HA 3.959 3.959 4.407 -0.448 RESID 70 (F): CA 60.960 60.960 59.939 1.021 RESID 70 (F): CB 38.432 38.432 40.042 -1.610 RESID 70 (F): H 7.769 7.769 7.919 -0.150 RESID 71 (N): N 117.363 117.363 119.493 -2.130 RESID 71 (N): HA 4.102 4.102 4.423 -0.321 RESID 71 (N): CA 54.697 54.697 57.249 -2.552 RESID 71 (N): CB 36.073 36.073 38.824 -2.751 RESID 71 (N): H 8.801 8.801 8.638 0.163 RESID 72 (T): N 119.746 119.746 115.393 4.353 RESID 72 (T): HA 4.220 4.220 4.064 0.156 RESID 72 (T): CA 65.927 65.927 65.929 -0.002 RESID 72 (T): CB 67.600 67.600 68.855 -1.254 RESID 72 (T): H 8.109 8.109 7.631 0.478 RESID 73 (V): N 123.156 123.156 121.683 1.473 RESID 73 (V): HA 3.455 3.455 3.705 -0.250 RESID 73 (V): CA 66.156 66.156 66.396 -0.240 RESID 73 (V): CB 30.336 30.336 31.213 -0.877 RESID 73 (V): H 7.744 7.744 7.273 0.471 RESID 74 (V): N 120.420 120.420 119.894 0.526 RESID 74 (V): HA 3.366 3.366 3.467 -0.101 RESID 74 (V): CA 65.598 65.598 66.617 -1.019 RESID 74 (V): CB 30.485 30.485 30.441 0.044 RESID 74 (V): H 8.154 8.154 8.246 -0.092 RESID 75 (A): N 120.206 120.206 122.289 -2.083 RESID 75 (A): HA 3.995 3.995 4.040 -0.045 RESID 75 (A): CA 53.999 53.999 55.691 -1.692 RESID 75 (A): CB 16.964 16.964 18.378 -1.414 RESID 75 (A): H 7.788 7.788 7.600 0.188 RESID 76 (R): N 114.701 114.701 115.982 -1.281 RESID 76 (R): HA 4.085 4.085 4.188 -0.103 RESID 76 (R): CA 56.982 56.982 57.302 -0.320 RESID 76 (R): CB 30.684 30.684 29.383 1.301 RESID 76 (R): H 7.705 7.705 7.719 -0.014 RESID 77 (H): N 112.695 112.695 119.320 -6.625 RESID 77 (H): HA 4.810 4.810 4.481 0.329 RESID 77 (H): CA 56.161 56.161 57.329 -1.168 RESID 77 (H): CB 31.033 31.033 30.363 0.671 RESID 77 (H): H 8.123 8.123 8.053 0.070 RESID 78 (V): N 119.219 119.219 121.737 -2.518 RESID 78 (V): HA 3.893 3.893 3.738 0.155 RESID 78 (V): CA 63.565 63.565 64.024 -0.459 RESID 78 (V): CB 29.128 29.128 29.745 -0.618 RESID 78 (V): H 8.034 8.034 8.000 0.034 RESID 79 (R): N 126.908 126.908 126.520 0.388 RESID 79 (R): CA 51.361 51.361 52.859 -1.498 RESID 79 (R): CB 30.191 30.191 33.575 -3.384 RESID 79 (R): H 7.023 7.023 7.785 -0.762 RESID 80 (P): HA 4.025 4.025 4.561 -0.536 RESID 80 (P): CA 63.570 63.570 63.476 0.094 RESID 80 (P): CB 31.212 31.212 31.158 0.054 RESID 81 (S): N 115.039 115.039 115.305 -0.266 RESID 81 (S): HA 4.047 4.047 3.968 0.079 RESID 81 (S): CA 60.713 60.713 58.758 1.955 RESID 81 (S): H 8.210 8.210 8.493 -0.283 RESID 82 (A): N 123.546 123.546 124.032 -0.486 RESID 82 (A): HA 4.346 4.346 4.493 -0.147 RESID 82 (A): CA 51.506 51.506 51.575 -0.069 RESID 82 (A): CB 19.095 19.095 20.075 -0.980 RESID 82 (A): H 7.770 7.770 7.384 0.386 RESID 83 (S): N 116.753 116.753 119.268 -2.515 RESID 83 (S): HA 5.129 5.129 5.280 -0.151 RESID 83 (S): CA 56.582 56.582 56.794 -0.212 RESID 83 (S): CB 62.554 62.554 63.798 -1.244 RESID 83 (S): H 8.524 8.524 8.580 -0.056 RESID 84 (I): N 126.985 126.985 120.703 6.282 RESID 84 (I): CA 54.786 54.786 57.567 -2.781 RESID 84 (I): CB 38.424 38.424 40.239 -1.815 RESID 84 (I): H 9.599 9.599 8.242 1.357 RESID 85 (P): HA 4.945 4.945 4.426 0.519 RESID 85 (P): CA 61.554 61.554 62.746 -1.192 RESID 85 (P): CB 31.427 31.427 32.184 -0.757 RESID 86 (V): N 123.811 123.811 121.787 2.024 RESID 86 (V): HA 4.849 4.849 4.168 0.681 RESID 86 (V): CA 59.773 59.773 60.541 -0.768 RESID 86 (V): CB 34.644 34.644 35.430 -0.786 RESID 86 (V): H 9.033 9.033 7.792 1.241 RESID 87 (V): N 127.839 127.839 125.026 2.813 RESID 87 (V): HA 4.972 4.972 4.133 0.839 RESID 87 (V): CA 60.693 60.693 61.611 -0.918 RESID 87 (V): CB 32.418 32.418 32.466 -0.048 RESID 87 (V): H 9.132 9.132 8.029 1.103 RESID 88 (F): N 127.301 127.301 126.974 0.327 RESID 88 (F): HA 5.618 5.618 5.302 0.316 RESID 88 (F): CA 54.211 54.211 55.528 -1.317 RESID 88 (F): CB 41.002 41.002 42.831 -1.829 RESID 88 (F): H 9.248 9.248 7.986 1.262 RESID 89 (S): N 113.734 113.734 114.057 -0.323 RESID 89 (S): HA 5.336 5.336 5.351 -0.015 RESID 89 (S): CA 54.452 54.452 57.138 -2.686 RESID 89 (S): CB 64.474 64.474 66.308 -1.834 RESID 89 (S): H 9.689 9.689 8.296 1.393 RESID 90 (R): N 128.114 128.114 123.925 4.189 RESID 90 (R): HA 4.747 4.747 4.611 0.136 RESID 90 (R): CA 54.122 54.122 55.535 -1.413 RESID 90 (R): CB 32.336 32.336 31.821 0.515 RESID 90 (R): H 8.561 8.561 8.278 0.283 RESID 91 (D): N 129.790 129.790 123.108 6.682 RESID 91 (D): HA 4.269 4.269 4.256 0.013 RESID 91 (D): CA 54.501 54.501 55.592 -1.091 RESID 91 (D): CB 39.081 39.081 39.305 -0.224 RESID 91 (D): H 9.461 9.461 8.737 0.724 RESID 92 (G): N 102.404 102.404 101.625 0.779 RESID 92 (G): CA 44.305 44.305 44.893 -0.588 RESID 92 (G): H 8.391 8.391 8.060 0.331 RESID 93 (V): N 123.090 123.090 122.287 0.803 RESID 93 (V): HA 4.002 4.002 3.922 0.080 RESID 93 (V): CA 61.266 61.266 63.302 -2.036 RESID 93 (V): CB 31.818 31.818 32.714 -0.896 RESID 93 (V): H 7.682 7.682 7.302 0.380 RESID 94 (V): N 128.414 128.414 126.834 1.580 RESID 94 (V): HA 4.134 4.134 4.331 -0.197 RESID 94 (V): CA 62.340 62.340 62.000 0.340 RESID 94 (V): CB 30.116 30.116 32.168 -2.052 RESID 94 (V): H 8.400 8.400 8.151 0.249 RESID 95 (M): N 129.196 129.196 128.229 0.967 RESID 95 (M): HA 4.352 4.352 4.971 -0.619 RESID 95 (M): CA 53.674 53.674 54.549 -0.875 RESID 95 (M): CB 36.104 36.104 36.829 -0.725 RESID 95 (M): H 9.100 9.100 8.575 0.525 RESID 96 (S): N 111.540 111.540 115.157 -3.617 RESID 96 (S): HA 5.469 5.469 4.992 0.477 RESID 96 (S): CA 55.830 55.830 57.403 -1.573 RESID 96 (S): CB 65.471 65.471 65.185 0.286 RESID 96 (S): H 8.004 8.004 8.375 -0.371 RESID 97 (A): N 124.079 124.079 128.660 -4.581 RESID 97 (A): HA 4.788 4.788 4.736 0.052 RESID 97 (A): CA 50.399 50.399 52.031 -1.632 RESID 97 (A): CB 22.544 22.544 22.009 0.535 RESID 97 (A): H 9.145 9.145 8.102 1.043 RESID 98 (T): N 117.342 117.342 117.767 -0.425 RESID 98 (T): HA 4.823 4.823 4.370 0.453 RESID 98 (T): CA 61.053 61.053 62.489 -1.436 RESID 98 (T): CB 69.913 69.913 68.749 1.164 RESID 98 (T): H 8.754 8.754 8.327 0.427 RESID 99 (I): N 125.689 125.689 124.108 1.581 RESID 99 (I): HA 4.111 4.111 4.622 -0.511 RESID 99 (I): CA 59.369 59.369 60.210 -0.841 RESID 99 (I): CB 39.691 39.691 39.264 0.427 RESID 99 (I): H 8.868 8.868 7.922 0.946 RESID 100 (V): N 129.871 129.871 122.913 6.958 RESID 100 (V): HA 4.666 4.666 4.506 0.160 RESID 100 (V): CA 60.867 60.867 60.270 0.597 RESID 100 (V): CB 29.610 29.610 31.925 -2.315 RESID 100 (V): H 8.818 8.818 8.386 0.432 RESID 101 (V): N 128.299 128.299 127.338 0.961 RESID 101 (V): HA 3.369 3.369 4.276 -0.907 RESID 101 (V): CA 64.327 64.327 61.464 2.863 RESID 101 (V): CB 30.974 30.974 33.365 -2.391 RESID 101 (V): H 8.795 8.795 7.840 0.955 RESID 102 (G): N 115.466 115.466 113.258 2.208 RESID 102 (G): CA 43.680 43.680 44.356 -0.676 RESID 102 (G): H 8.393 8.393 8.675 -0.282 RESID 103 (E): N 119.459 119.459 124.498 -5.039 RESID 103 (E): HA 4.955 4.955 4.328 0.627 RESID 103 (E): CA 54.746 54.746 57.617 -2.871 RESID 103 (E): CB 32.201 32.201 30.902 1.299 RESID 103 (E): H 8.386 8.386 8.117 0.269 RESID 104 (L): N 123.881 123.881 118.180 5.701 RESID 104 (L): HA 4.700 4.700 4.475 0.225 RESID 104 (L): CA 52.567 52.567 54.026 -1.459 RESID 104 (L): CB 44.058 44.058 44.877 -0.819 RESID 104 (L): H 8.735 8.735 7.532 1.203 N HA C CA CB H RESID 3 (T): -2.334 0.269 ----- -1.272 0.123 -0.500 RESID 4 (R): -2.182 ----- ----- ----- ----- 0.144 RESID 5 (P): ----- -0.251 ----- 1.911 1.295 ----- RESID 6 (Y): -1.450 -0.033 ----- -1.292 -1.224 -0.614 RESID 7 (L): 5.766 ----- ----- ----- -1.010 0.107 RESID 8 (G): ----- ----- ----- 0.929 ----- ----- RESID 9 (F): -0.893 0.691 ----- -1.290 -0.721 -0.303 RESID 10 (R): -3.498 0.113 ----- -1.660 0.549 -0.451 RESID 11 (V): -5.058 0.413 ----- -2.033 -1.077 0.193 RESID 12 (A): -9.526 -0.237 ----- -0.972 0.848 0.734 RESID 13 (V): -3.414 0.398 ----- -1.528 -0.931 -0.061 RESID 14 (G): 1.067 ----- ----- -1.773 ----- 0.150 RESID 15 (R): 0.123 0.440 ----- -1.216 -0.132 -0.029 RESID 16 (D): 1.034 -0.015 ----- -0.977 -0.863 0.379 RESID 17 (S): 0.626 0.027 ----- -0.452 -1.355 0.252 RESID 18 (S): 1.772 0.275 ----- -1.751 0.009 0.729 RESID 19 (G): 0.767 ----- ----- -0.953 ----- -0.529 RESID 20 (C): 2.842 -0.108 ----- -0.479 -2.385 0.236 RESID 21 (T): 4.168 0.596 ----- -1.768 1.702 0.272 RESID 22 (T): 2.993 -0.414 ----- -0.549 -0.751 0.416 RESID 23 (L): 1.004 -0.128 ----- -1.543 -2.683 0.538 RESID 24 (S): -2.129 0.477 ----- -2.481 0.595 0.618 RESID 25 (I): -1.000 -0.653 ----- 2.620 -2.470 1.144 RESID 26 (Q): 3.491 0.121 ----- -3.202 0.555 0.607 RESID 27 (E): 0.272 ----- ----- -0.166 -0.145 -0.370 RESID 28 (V): ----- 0.189 ----- -0.332 0.287 ----- RESID 29 (T): 4.967 -0.210 ----- -0.668 -0.192 -0.372 RESID 30 (Q): 9.025 -0.741 ----- 1.058 -1.523 1.226 RESID 31 (T): 1.250 1.019 ----- -2.298 3.438 -0.199 RESID 32 (Y): 0.455 0.176 ----- -2.858 -2.370 1.843 RESID 33 (T): -0.165 -0.180 ----- -1.440 -2.329 0.242 RESID 34 (G): 4.454 ----- ----- -1.924 ----- 0.285 RESID 35 (S): -4.048 -0.258 ----- 0.205 -0.820 0.187 RESID 36 (N): -2.487 0.204 ----- -1.440 -0.400 -0.215 RESID 37 (G): 7.845 ----- ----- -0.875 ----- 0.360 RESID 38 (G): 1.488 ----- ----- -1.821 ----- 0.033 RESID 39 (A): 0.797 -0.501 ----- -0.674 -2.829 0.403 RESID 40 (D): 0.748 0.083 ----- -0.320 -1.050 0.139 RESID 41 (L): 1.495 -0.091 ----- -2.423 -2.722 0.770 RESID 42 (M): 0.476 -0.071 ----- -0.819 -1.785 0.272 RESID 43 (G): 2.834 ----- ----- -3.003 ----- 0.030 RESID 44 (P): ----- 0.239 ----- -3.471 0.374 ----- RESID 45 (A): -1.470 -0.096 ----- -0.992 -0.276 -0.797 RESID 46 (F): 5.238 -0.289 ----- 0.694 -0.576 0.366 RESID 47 (A): 1.306 -0.038 ----- -0.631 -0.602 1.585 RESID 48 (A): -1.084 -0.081 ----- -0.436 -1.519 -0.404 RESID 49 (G): -2.579 ----- ----- -1.123 ----- -0.170 RESID 50 (L): -2.442 -0.572 ----- -0.891 0.583 -0.916 RESID 51 (R): -4.135 ----- ----- -1.565 -0.822 0.657 RESID 52 (V): 1.079 -0.545 ----- 1.119 -1.370 0.187 RESID 53 (G): 0.794 ----- ----- -1.343 ----- 0.602 RESID 54 (D): 0.492 0.172 ----- 0.238 -1.028 -0.003 RESID 55 (Q): 2.484 0.359 ----- -2.249 -1.540 1.071 RESID 56 (L): -2.084 -0.774 ----- 1.177 -1.777 0.701 RESID 57 (V): 1.672 -0.147 ----- 1.659 -0.542 0.549 RESID 58 (R): -2.160 1.566 ----- -3.134 5.862 1.009 RESID 59 (F): 6.738 0.372 ----- 0.717 0.791 1.821 RESID 60 (A): 2.013 -0.612 ----- -0.308 -2.382 -0.409 RESID 61 (G): -8.964 ----- ----- -1.043 ----- 1.267 RESID 62 (Y): 3.823 0.508 ----- -1.702 3.707 0.497 RESID 63 (T): 8.086 -0.986 ----- 3.315 -3.325 1.465 RESID 64 (V): -4.740 -0.092 ----- -2.036 -2.347 -0.912 RESID 65 (T): -1.456 0.029 ----- -2.100 -0.555 0.697 RESID 66 (E): -2.778 0.121 ----- -2.411 1.200 -0.471 RESID 67 (L): 7.265 -0.356 ----- -0.317 -0.121 0.147 RESID 68 (A): -0.973 0.067 ----- -0.210 -1.304 0.948 RESID 69 (A): -2.236 -0.086 ----- -0.619 -1.054 -0.501 RESID 70 (F): 0.226 -0.448 ----- 1.021 -1.610 -0.150 RESID 71 (N): -2.130 -0.321 ----- -2.552 -2.751 0.163 RESID 72 (T): 4.353 0.156 ----- -0.002 -1.254 0.478 RESID 73 (V): 1.473 -0.250 ----- -0.240 -0.877 0.471 RESID 74 (V): 0.526 -0.101 ----- -1.019 0.044 -0.092 RESID 75 (A): -2.083 -0.045 ----- -1.692 -1.414 0.188 RESID 76 (R): -1.281 -0.103 ----- -0.320 1.301 -0.014 RESID 77 (H): -6.625 0.329 ----- -1.168 0.671 0.070 RESID 78 (V): -2.518 0.155 ----- -0.459 -0.618 0.034 RESID 79 (R): 0.388 ----- ----- -1.498 -3.384 -0.762 RESID 80 (P): ----- -0.536 ----- 0.094 0.054 ----- RESID 81 (S): -0.266 0.079 ----- 1.955 ----- -0.283 RESID 82 (A): -0.486 -0.147 ----- -0.069 -0.980 0.386 RESID 83 (S): -2.515 -0.151 ----- -0.212 -1.244 -0.056 RESID 84 (I): 6.282 ----- ----- -2.781 -1.815 1.357 RESID 85 (P): ----- 0.519 ----- -1.192 -0.757 ----- RESID 86 (V): 2.024 0.681 ----- -0.768 -0.786 1.241 RESID 87 (V): 2.813 0.839 ----- -0.918 -0.048 1.103 RESID 88 (F): 0.327 0.316 ----- -1.317 -1.829 1.262 RESID 89 (S): -0.323 -0.015 ----- -2.686 -1.834 1.393 RESID 90 (R): 4.189 0.136 ----- -1.413 0.515 0.283 RESID 91 (D): 6.682 0.013 ----- -1.091 -0.224 0.724 RESID 92 (G): 0.779 ----- ----- -0.588 ----- 0.331 RESID 93 (V): 0.803 0.080 ----- -2.036 -0.896 0.380 RESID 94 (V): 1.580 -0.197 ----- 0.340 -2.052 0.249 RESID 95 (M): 0.967 -0.619 ----- -0.875 -0.725 0.525 RESID 96 (S): -3.617 0.477 ----- -1.573 0.286 -0.371 RESID 97 (A): -4.581 0.052 ----- -1.632 0.535 1.043 RESID 98 (T): -0.425 0.453 ----- -1.436 1.164 0.427 RESID 99 (I): 1.581 -0.511 ----- -0.841 0.427 0.946 RESID 100 (V): 6.958 0.160 ----- 0.597 -2.315 0.432 RESID 101 (V): 0.961 -0.907 ----- 2.863 -2.391 0.955 RESID 102 (G): 2.208 ----- ----- -0.676 ----- -0.282 RESID 103 (E): -5.039 0.627 ----- -2.871 1.299 0.269 RESID 104 (L): 5.701 0.225 ----- -1.459 -0.819 1.203 DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 97 Average Difference: -0.527 +/- 3.546 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 107 Average Difference: -0.010 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 101 Average Difference: 0.883 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 89 Average Difference: 0.668 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 97 Average Difference: -0.319 +/- 0.613 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 118.407 4.204 RESID 2 (L): HA 4.392 4.392 4.717 -0.325 RESID 2 (L): CA 54.332 54.332 54.976 -0.644 RESID 2 (L): CB 41.317 41.317 45.566 -4.248 RESID 2 (L): H 8.535 8.535 8.358 0.177 RESID 3 (T): N 112.475 112.475 115.526 -3.051 RESID 3 (T): HA 4.777 4.777 4.697 0.080 RESID 3 (T): CA 59.259 59.259 60.122 -0.863 RESID 3 (T): CB 70.185 70.185 70.478 -0.293 RESID 3 (T): H 7.903 7.903 8.429 -0.526 RESID 4 (R): N 120.183 120.183 122.117 -1.934 RESID 4 (R): H 8.809 8.809 8.447 0.362 RESID 5 (P): HA 4.372 4.372 4.599 -0.227 RESID 5 (P): CA 65.017 65.017 63.253 1.764 RESID 5 (P): CB 31.588 31.588 30.529 1.058 RESID 6 (Y): N 120.727 120.727 123.719 -2.992 RESID 6 (Y): HA 4.634 4.634 4.715 -0.081 RESID 6 (Y): CA 56.076 56.076 57.473 -1.397 RESID 6 (Y): CB 41.054 41.054 41.303 -0.249 RESID 6 (Y): H 7.530 7.530 8.173 -0.643 RESID 7 (L): N 126.575 126.575 123.255 3.320 RESID 7 (L): CB 42.407 42.407 42.526 -0.119 RESID 7 (L): H 8.500 8.500 8.031 0.469 RESID 8 (G): CA 45.707 45.707 45.053 0.654 RESID 9 (F): N 114.612 114.612 116.700 -2.088 RESID 9 (F): HA 5.358 5.358 4.839 0.519 RESID 9 (F): CA 55.262 55.262 56.315 -1.053 RESID 9 (F): CB 39.454 39.454 40.691 -1.237 RESID 9 (F): H 7.102 7.102 7.466 -0.364 RESID 10 (R): N 117.800 117.800 120.927 -3.127 RESID 10 (R): HA 4.671 4.671 4.553 0.118 RESID 10 (R): CA 53.399 53.399 55.075 -1.676 RESID 10 (R): CB 33.815 33.815 32.567 1.248 RESID 10 (R): H 8.206 8.206 8.485 -0.279 RESID 11 (V): N 117.216 117.216 122.490 -5.274 RESID 11 (V): HA 5.167 5.167 4.803 0.364 RESID 11 (V): CA 58.190 58.190 60.051 -1.861 RESID 11 (V): CB 33.875 33.875 34.729 -0.854 RESID 11 (V): H 8.601 8.601 8.416 0.185 RESID 12 (A): N 123.025 123.025 131.753 -8.728 RESID 12 (A): HA 4.580 4.580 4.809 -0.229 RESID 12 (A): CA 49.543 49.543 50.810 -1.267 RESID 12 (A): CB 21.782 21.782 21.017 0.765 RESID 12 (A): H 8.861 8.861 8.156 0.705 RESID 13 (V): N 121.395 121.395 123.164 -1.769 RESID 13 (V): HA 4.551 4.551 4.003 0.548 RESID 13 (V): CA 61.283 61.283 62.386 -1.103 RESID 13 (V): CB 31.694 31.694 32.384 -0.690 RESID 13 (V): H 8.585 8.585 8.693 -0.108 RESID 14 (G): N 117.546 117.546 115.961 1.585 RESID 14 (G): CA 43.384 43.384 45.382 -1.998 RESID 14 (G): H 8.789 8.789 8.265 0.524 RESID 15 (R): N 120.075 120.075 120.289 -0.214 RESID 15 (R): HA 5.110 5.110 4.686 0.424 RESID 15 (R): CA 53.893 53.893 55.051 -1.158 RESID 15 (R): CB 32.756 32.756 32.312 0.444 RESID 15 (R): H 8.299 8.299 8.400 -0.101 RESID 16 (D): N 123.872 123.872 121.344 2.528 RESID 16 (D): HA 4.745 4.745 4.819 -0.074 RESID 16 (D): CA 51.371 51.371 53.078 -1.707 RESID 16 (D): CB 40.752 40.752 42.324 -1.572 RESID 16 (D): H 8.619 8.619 8.443 0.176 RESID 17 (S): N 114.309 114.309 114.818 -0.509 RESID 17 (S): HA 4.196 4.196 4.285 -0.089 RESID 17 (S): CA 59.950 59.950 60.525 -0.575 RESID 17 (S): CB 61.825 61.825 63.550 -1.725 RESID 17 (S): H 8.624 8.624 8.542 0.082 RESID 18 (S): N 117.903 117.903 117.030 0.873 RESID 18 (S): HA 4.597 4.597 4.381 0.216 RESID 18 (S): CA 57.732 57.732 60.364 -2.632 RESID 18 (S): CB 63.470 63.470 63.391 0.079 RESID 18 (S): H 8.385 8.385 7.876 0.509 RESID 19 (G): N 109.883 109.883 108.120 1.763 RESID 19 (G): CA 44.171 44.171 44.975 -0.804 RESID 19 (G): H 8.214 8.214 8.150 0.064 RESID 20 (C): N 122.167 122.167 117.722 4.445 RESID 20 (C): HA 4.488 4.488 4.600 -0.112 RESID 20 (C): CA 58.037 58.037 57.942 0.095 RESID 20 (C): CB 26.685 26.685 28.364 -1.679 RESID 20 (C): H 8.286 8.286 8.113 0.173 RESID 21 (T): N 119.387 119.387 115.581 3.806 RESID 21 (T): HA 4.764 4.764 3.905 0.859 RESID 21 (T): CA 61.953 61.953 63.409 -1.456 RESID 21 (T): CB 68.795 68.795 67.938 0.857 RESID 21 (T): H 8.626 8.626 8.046 0.580 RESID 22 (T): N 116.611 116.611 115.586 1.025 RESID 22 (T): HA 4.513 4.513 4.755 -0.242 RESID 22 (T): CA 58.918 58.918 59.908 -0.991 RESID 22 (T): CB 71.128 71.128 70.574 0.554 RESID 22 (T): H 8.343 8.343 8.017 0.326 RESID 23 (L): N 122.893 122.893 123.520 -0.627 RESID 23 (L): HA 4.932 4.932 4.840 0.092 RESID 23 (L): CA 52.487 52.487 54.064 -1.577 RESID 23 (L): CB 42.265 42.265 44.405 -2.140 RESID 23 (L): H 9.157 9.157 8.573 0.584 RESID 24 (S): N 116.771 116.771 114.800 1.971 RESID 24 (S): HA 5.173 5.173 4.655 0.518 RESID 24 (S): CA 55.247 55.247 56.715 -1.468 RESID 24 (S): CB 64.841 64.841 64.618 0.223 RESID 24 (S): H 8.656 8.656 7.870 0.786 RESID 25 (I): N 122.747 122.747 125.419 -2.672 RESID 25 (I): HA 4.031 4.031 4.688 -0.657 RESID 25 (I): CA 61.270 61.270 59.291 1.979 RESID 25 (I): CB 34.649 34.649 37.402 -2.753 RESID 25 (I): H 9.023 9.023 8.064 0.959 RESID 26 (Q): N 129.779 129.779 125.342 4.437 RESID 26 (Q): HA 4.429 4.429 4.362 0.067 RESID 26 (Q): CA 54.587 54.587 57.828 -3.241 RESID 26 (Q): CB 30.276 30.276 29.958 0.318 RESID 26 (Q): H 9.093 9.093 8.561 0.532 RESID 27 (E): N 118.722 118.722 117.854 0.868 RESID 27 (E): CA 54.964 54.964 54.907 0.057 RESID 27 (E): CB 33.022 33.022 32.956 0.066 RESID 27 (E): H 7.479 7.479 7.971 -0.492 RESID 28 (V): HA 4.443 4.443 4.397 0.046 RESID 28 (V): CA 61.155 61.155 60.706 0.449 RESID 28 (V): CB 33.680 33.680 32.491 1.189 RESID 29 (T): N 124.459 124.459 117.042 7.417 RESID 29 (T): HA 4.183 4.183 4.533 -0.350 RESID 29 (T): CA 62.474 62.474 61.993 0.481 RESID 29 (T): CB 68.811 68.811 69.243 -0.432 RESID 29 (T): H 8.009 8.009 8.405 -0.396 RESID 30 (Q): N 130.053 130.053 119.017 11.036 RESID 30 (Q): HA 3.522 3.522 4.384 -0.862 RESID 30 (Q): CA 58.886 58.886 57.040 1.846 RESID 30 (Q): CB 27.305 27.305 27.763 -0.458 RESID 30 (Q): H 9.321 9.321 8.265 1.056 RESID 31 (T): N 111.234 111.234 107.376 3.858 RESID 31 (T): HA 5.509 5.509 4.599 0.910 RESID 31 (T): CA 58.798 58.798 61.305 -2.507 RESID 31 (T): CB 71.374 71.374 69.316 2.058 RESID 31 (T): H 7.630 7.630 7.722 -0.092 RESID 32 (Y): N 121.998 121.998 120.817 1.181 RESID 32 (Y): HA 4.803 4.803 4.750 0.053 RESID 32 (Y): CA 54.799 54.799 57.691 -2.892 RESID 32 (Y): CB 39.718 39.718 42.379 -2.661 RESID 32 (Y): H 9.359 9.359 7.424 1.935 RESID 33 (T): N 114.039 114.039 115.667 -1.628 RESID 33 (T): HA 4.390 4.390 4.645 -0.255 RESID 33 (T): CA 59.896 59.896 61.304 -1.408 RESID 33 (T): CB 69.135 69.135 72.008 -2.873 RESID 33 (T): H 7.985 7.985 7.880 0.105 RESID 34 (G): N 113.445 113.445 109.560 3.885 RESID 34 (G): CA 44.072 44.072 45.719 -1.647 RESID 34 (G): H 8.698 8.698 8.625 0.073 RESID 35 (S): N 113.837 113.837 116.821 -2.984 RESID 35 (S): HA 4.264 4.264 4.548 -0.284 RESID 35 (S): CA 57.651 57.651 57.841 -0.190 RESID 35 (S): CB 63.056 63.056 64.394 -1.339 RESID 35 (S): H 8.039 8.039 7.963 0.076 RESID 36 (N): N 119.749 119.749 122.372 -2.623 RESID 36 (N): HA 4.584 4.584 4.438 0.146 RESID 36 (N): CA 52.781 52.781 54.067 -1.286 RESID 36 (N): CB 37.186 37.186 38.045 -0.860 RESID 36 (N): H 8.767 8.767 9.092 -0.325 RESID 37 (G): N 110.628 110.628 104.312 6.316 RESID 37 (G): CA 44.585 44.585 45.476 -0.891 RESID 37 (G): H 8.496 8.496 7.870 0.626 RESID 38 (G): N 108.654 108.654 109.409 -0.755 RESID 38 (G): CA 44.100 44.100 45.463 -1.363 RESID 38 (G): H 7.955 7.955 8.207 -0.252 RESID 39 (A): N 123.326 123.326 124.224 -0.898 RESID 39 (A): HA 4.211 4.211 4.247 -0.036 RESID 39 (A): CA 50.838 50.838 51.181 -0.343 RESID 39 (A): CB 18.729 18.729 20.634 -1.905 RESID 39 (A): H 8.028 8.028 7.603 0.425 RESID 40 (D): N 119.573 119.573 120.749 -1.176 RESID 40 (D): HA 4.387 4.387 4.536 -0.149 RESID 40 (D): CA 53.994 53.994 53.506 0.488 RESID 40 (D): CB 39.627 39.627 40.520 -0.893 RESID 40 (D): H 8.261 8.261 8.129 0.132 RESID 41 (L): N 123.899 123.899 122.613 1.286 RESID 41 (L): HA 4.442 4.442 4.587 -0.145 RESID 41 (L): CA 52.221 52.221 54.561 -2.340 RESID 41 (L): CB 43.009 43.009 45.678 -2.669 RESID 41 (L): H 8.663 8.663 7.916 0.747 RESID 42 (M): N 119.684 119.684 117.603 2.081 RESID 42 (M): HA 4.730 4.730 4.847 -0.117 RESID 42 (M): CA 54.695 54.695 55.313 -0.618 RESID 42 (M): CB 32.194 32.194 33.417 -1.223 RESID 42 (M): H 8.553 8.553 8.342 0.211 RESID 43 (G): N 113.052 113.052 110.575 2.477 RESID 43 (G): CA 43.378 43.378 46.608 -3.230 RESID 43 (G): H 8.618 8.618 8.763 -0.145 RESID 44 (P): HA 4.720 4.720 4.476 0.244 RESID 44 (P): CA 61.231 61.231 64.556 -3.325 RESID 44 (P): CB 31.953 31.953 31.478 0.475 RESID 45 (A): N 120.693 120.693 122.318 -1.625 RESID 45 (A): HA 3.984 3.984 4.131 -0.147 RESID 45 (A): CA 53.804 53.804 54.656 -0.852 RESID 45 (A): CB 17.967 17.967 18.328 -0.361 RESID 45 (A): H 7.524 7.524 8.179 -0.655 RESID 46 (F): N 122.306 122.306 117.190 5.116 RESID 46 (F): HA 3.962 3.962 4.239 -0.277 RESID 46 (F): CA 60.326 60.326 60.796 -0.470 RESID 46 (F): CB 38.620 38.620 38.815 -0.195 RESID 46 (F): H 8.603 8.603 7.931 0.672 RESID 47 (A): N 123.253 123.253 121.069 2.184 RESID 47 (A): HA 4.088 4.088 4.208 -0.120 RESID 47 (A): CA 53.951 53.951 54.345 -0.394 RESID 47 (A): CB 17.647 17.647 18.397 -0.750 RESID 47 (A): H 9.199 9.199 7.742 1.457 RESID 48 (A): N 117.571 117.571 119.323 -1.752 RESID 48 (A): HA 4.303 4.303 4.353 -0.050 RESID 48 (A): CA 51.687 51.687 51.694 -0.007 RESID 48 (A): CB 18.772 18.772 20.198 -1.427 RESID 48 (A): H 7.262 7.262 7.304 -0.042 RESID 49 (G): N 103.229 103.229 107.916 -4.687 RESID 49 (G): CA 43.619 43.619 44.891 -1.272 RESID 49 (G): H 7.461 7.461 7.916 -0.455 RESID 50 (L): N 120.470 120.470 121.761 -1.291 RESID 50 (L): HA 3.518 3.518 4.169 -0.651 RESID 50 (L): CA 54.412 54.412 55.613 -1.201 RESID 50 (L): CB 40.955 40.955 41.145 -0.190 RESID 50 (L): H 7.224 7.224 7.798 -0.574 RESID 51 (R): N 119.645 119.645 123.030 -3.385 RESID 51 (R): CA 52.491 52.491 54.282 -1.791 RESID 51 (R): CB 33.816 33.816 34.893 -1.077 RESID 51 (R): H 8.678 8.678 8.277 0.401 RESID 52 (V): N 119.995 119.995 119.750 0.245 RESID 52 (V): HA 3.223 3.223 3.681 -0.458 RESID 52 (V): CA 64.218 64.218 63.780 0.438 RESID 52 (V): CB 30.149 30.149 31.384 -1.235 RESID 52 (V): H 8.482 8.482 8.428 0.054 RESID 53 (G): N 117.052 117.052 115.565 1.487 RESID 53 (G): CA 43.425 43.425 44.804 -1.379 RESID 53 (G): H 9.122 9.122 8.524 0.598 RESID 54 (D): N 124.203 124.203 123.277 0.926 RESID 54 (D): HA 4.833 4.833 4.885 -0.052 RESID 54 (D): CA 54.734 54.734 54.991 -0.257 RESID 54 (D): CB 40.279 40.279 42.163 -1.885 RESID 54 (D): H 7.848 7.848 7.655 0.193 RESID 55 (Q): N 121.703 121.703 118.939 2.764 RESID 55 (Q): HA 4.867 4.867 4.413 0.454 RESID 55 (Q): CA 53.526 53.526 54.874 -1.348 RESID 55 (Q): CB 29.032 29.032 30.945 -1.913 RESID 55 (Q): H 9.158 9.158 7.853 1.305 RESID 56 (L): N 124.733 124.733 119.531 5.202 RESID 56 (L): HA 4.187 4.187 4.217 -0.030 RESID 56 (L): CA 55.195 55.195 53.566 1.629 RESID 56 (L): CB 42.013 42.013 42.621 -0.608 RESID 56 (L): H 8.770 8.770 8.205 0.565 RESID 57 (V): N 123.383 123.383 117.664 5.719 RESID 57 (V): HA 4.308 4.308 4.438 -0.130 RESID 57 (V): CA 63.143 63.143 61.934 1.209 RESID 57 (V): CB 32.635 32.635 33.856 -1.221 RESID 57 (V): H 8.889 8.889 7.842 1.047 RESID 58 (R): N 118.094 118.094 117.894 0.200 RESID 58 (R): HA 5.338 5.338 4.013 1.325 RESID 58 (R): CA 54.212 54.212 57.396 -3.184 RESID 58 (R): CB 34.613 34.613 28.433 6.180 RESID 58 (R): H 8.531 8.531 7.808 0.723 RESID 59 (F): N 123.332 123.332 116.981 6.351 RESID 59 (F): HA 4.935 4.935 4.645 0.290 RESID 59 (F): CA 56.856 56.856 55.785 1.071 RESID 59 (F): CB 42.971 42.971 41.926 1.045 RESID 59 (F): H 9.295 9.295 7.676 1.619 RESID 60 (A): N 127.537 127.537 127.498 0.039 RESID 60 (A): HA 3.587 3.587 4.156 -0.569 RESID 60 (A): CA 52.374 52.374 52.455 -0.081 RESID 60 (A): CB 15.473 15.473 17.157 -1.684 RESID 60 (A): H 8.356 8.356 7.755 0.601 RESID 61 (G): N 103.058 103.058 110.593 -7.535 RESID 61 (G): CA 43.787 43.787 45.030 -1.243 RESID 61 (G): H 9.178 9.178 7.865 1.313 RESID 62 (Y): N 120.218 120.218 117.089 3.129 RESID 62 (Y): HA 4.630 4.630 4.110 0.520 RESID 62 (Y): CA 56.577 56.577 58.355 -1.778 RESID 62 (Y): CB 38.892 38.892 35.447 3.445 RESID 62 (Y): H 7.888 7.888 7.727 0.161 RESID 63 (T): N 120.933 120.933 112.110 8.823 RESID 63 (T): HA 4.479 4.479 5.077 -0.598 RESID 63 (T): CA 62.851 62.851 60.534 2.317 RESID 63 (T): CB 67.848 67.848 72.081 -4.233 RESID 63 (T): H 9.108 9.108 7.784 1.324 RESID 64 (V): N 121.039 121.039 123.274 -2.235 RESID 64 (V): HA 4.599 4.599 4.442 0.157 RESID 64 (V): CA 58.867 58.867 60.805 -1.938 RESID 64 (V): CB 33.004 33.004 35.279 -2.275 RESID 64 (V): H 7.782 7.782 8.130 -0.348 RESID 65 (T): N 114.373 114.373 115.115 -0.742 RESID 65 (T): HA 4.452 4.452 4.380 0.072 RESID 65 (T): CA 60.536 60.536 62.516 -1.980 RESID 65 (T): CB 69.037 69.037 69.592 -0.555 RESID 65 (T): H 9.053 9.053 8.337 0.716 RESID 66 (E): N 115.766 115.766 119.361 -3.595 RESID 66 (E): HA 4.563 4.563 4.344 0.219 RESID 66 (E): CA 53.387 53.387 55.757 -2.370 RESID 66 (E): CB 31.565 31.565 30.493 1.072 RESID 66 (E): H 7.345 7.345 7.895 -0.550 RESID 67 (L): N 124.674 124.674 116.519 8.155 RESID 67 (L): HA 3.934 3.934 4.437 -0.503 RESID 67 (L): CA 57.535 57.535 57.675 -0.140 RESID 67 (L): CB 41.053 41.053 41.008 0.045 RESID 67 (L): H 8.906 8.906 8.638 0.268 RESID 68 (A): N 120.493 120.493 121.292 -0.799 RESID 68 (A): HA 4.136 4.136 4.109 0.027 RESID 68 (A): CA 54.674 54.674 54.608 0.066 RESID 68 (A): CB 16.521 16.521 17.914 -1.393 RESID 68 (A): H 9.022 9.022 8.077 0.945 RESID 69 (A): N 119.695 119.695 122.962 -3.267 RESID 69 (A): HA 4.162 4.162 4.186 -0.024 RESID 69 (A): CA 54.020 54.020 54.394 -0.374 RESID 69 (A): CB 17.663 17.663 18.529 -0.866 RESID 69 (A): H 7.258 7.258 7.685 -0.427 RESID 70 (F): N 119.274 119.274 118.314 0.960 RESID 70 (F): HA 3.959 3.959 4.252 -0.293 RESID 70 (F): CA 60.960 60.960 58.908 2.052 RESID 70 (F): CB 38.432 38.432 39.120 -0.688 RESID 70 (F): H 7.769 7.769 8.008 -0.239 RESID 71 (N): N 117.363 117.363 117.287 0.076 RESID 71 (N): HA 4.102 4.102 4.268 -0.166 RESID 71 (N): CA 54.697 54.697 56.452 -1.755 RESID 71 (N): CB 36.073 36.073 38.935 -2.862 RESID 71 (N): H 8.801 8.801 7.836 0.965 RESID 72 (T): N 119.746 119.746 115.682 4.064 RESID 72 (T): HA 4.220 4.220 4.064 0.156 RESID 72 (T): CA 65.927 65.927 66.066 -0.139 RESID 72 (T): CB 67.600 67.600 69.031 -1.431 RESID 72 (T): H 8.109 8.109 7.647 0.462 RESID 73 (V): N 123.156 123.156 119.759 3.397 RESID 73 (V): HA 3.455 3.455 3.866 -0.411 RESID 73 (V): CA 66.156 66.156 65.917 0.239 RESID 73 (V): CB 30.336 30.336 31.375 -1.039 RESID 73 (V): H 7.744 7.744 7.552 0.192 RESID 74 (V): N 120.420 120.420 121.399 -0.979 RESID 74 (V): HA 3.366 3.366 3.799 -0.433 RESID 74 (V): CA 65.598 65.598 65.373 0.225 RESID 74 (V): CB 30.485 30.485 31.134 -0.649 RESID 74 (V): H 8.154 8.154 8.013 0.141 RESID 75 (A): N 120.206 120.206 122.730 -2.524 RESID 75 (A): HA 3.995 3.995 4.024 -0.029 RESID 75 (A): CA 53.999 53.999 55.113 -1.114 RESID 75 (A): CB 16.964 16.964 18.277 -1.313 RESID 75 (A): H 7.788 7.788 7.615 0.173 RESID 76 (R): N 114.701 114.701 116.933 -2.232 RESID 76 (R): HA 4.085 4.085 4.289 -0.204 RESID 76 (R): CA 56.982 56.982 57.031 -0.049 RESID 76 (R): CB 30.684 30.684 30.271 0.413 RESID 76 (R): H 7.705 7.705 7.748 -0.043 RESID 77 (H): N 112.695 112.695 118.145 -5.450 RESID 77 (H): HA 4.810 4.810 4.468 0.342 RESID 77 (H): CA 56.161 56.161 56.992 -0.831 RESID 77 (H): CB 31.033 31.033 31.188 -0.155 RESID 77 (H): H 8.123 8.123 7.840 0.283 RESID 78 (V): N 119.219 119.219 116.855 2.364 RESID 78 (V): HA 3.893 3.893 3.760 0.133 RESID 78 (V): CA 63.565 63.565 63.801 -0.236 RESID 78 (V): CB 29.128 29.128 30.411 -1.283 RESID 78 (V): H 8.034 8.034 7.957 0.077 RESID 79 (R): N 126.908 126.908 126.318 0.590 RESID 79 (R): CA 51.361 51.361 52.995 -1.634 RESID 79 (R): CB 30.191 30.191 33.941 -3.750 RESID 79 (R): H 7.023 7.023 7.927 -0.904 RESID 80 (P): HA 4.025 4.025 4.462 -0.437 RESID 80 (P): CA 63.570 63.570 63.492 0.078 RESID 80 (P): CB 31.212 31.212 30.904 0.308 RESID 81 (S): N 115.039 115.039 117.261 -2.222 RESID 81 (S): HA 4.047 4.047 4.009 0.038 RESID 81 (S): CA 60.713 60.713 58.473 2.240 RESID 81 (S): H 8.210 8.210 8.513 -0.303 RESID 82 (A): N 123.546 123.546 123.556 -0.010 RESID 82 (A): HA 4.346 4.346 4.437 -0.091 RESID 82 (A): CA 51.506 51.506 51.544 -0.038 RESID 82 (A): CB 19.095 19.095 19.475 -0.380 RESID 82 (A): H 7.770 7.770 7.477 0.293 RESID 83 (S): N 116.753 116.753 120.425 -3.672 RESID 83 (S): HA 5.129 5.129 4.635 0.494 RESID 83 (S): CA 56.582 56.582 58.312 -1.730 RESID 83 (S): CB 62.554 62.554 63.439 -0.885 RESID 83 (S): H 8.524 8.524 8.562 -0.038 RESID 84 (I): N 126.985 126.985 126.825 0.160 RESID 84 (I): CA 54.786 54.786 57.779 -2.993 RESID 84 (I): CB 38.424 38.424 40.918 -2.494 RESID 84 (I): H 9.599 9.599 8.061 1.538 RESID 85 (P): HA 4.945 4.945 4.466 0.479 RESID 85 (P): CA 61.554 61.554 62.546 -0.992 RESID 85 (P): CB 31.427 31.427 31.656 -0.229 RESID 86 (V): N 123.811 123.811 124.893 -1.082 RESID 86 (V): HA 4.849 4.849 4.364 0.485 RESID 86 (V): CA 59.773 59.773 60.960 -1.187 RESID 86 (V): CB 34.644 34.644 35.116 -0.472 RESID 86 (V): H 9.033 9.033 8.144 0.889 RESID 87 (V): N 127.839 127.839 124.624 3.215 RESID 87 (V): HA 4.972 4.972 4.372 0.600 RESID 87 (V): CA 60.693 60.693 62.433 -1.740 RESID 87 (V): CB 32.418 32.418 32.010 0.408 RESID 87 (V): H 9.132 9.132 8.732 0.400 RESID 88 (F): N 127.301 127.301 127.621 -0.320 RESID 88 (F): HA 5.618 5.618 5.047 0.571 RESID 88 (F): CA 54.211 54.211 56.443 -2.232 RESID 88 (F): CB 41.002 41.002 43.730 -2.728 RESID 88 (F): H 9.248 9.248 8.248 1.000 RESID 89 (S): N 113.734 113.734 114.628 -0.894 RESID 89 (S): HA 5.336 5.336 5.199 0.137 RESID 89 (S): CA 54.452 54.452 56.816 -2.364 RESID 89 (S): CB 64.474 64.474 66.226 -1.752 RESID 89 (S): H 9.689 9.689 8.059 1.630 RESID 90 (R): N 128.114 128.114 124.158 3.956 RESID 90 (R): HA 4.747 4.747 4.469 0.278 RESID 90 (R): CA 54.122 54.122 55.343 -1.221 RESID 90 (R): CB 32.336 32.336 30.948 1.388 RESID 90 (R): H 8.561 8.561 8.303 0.258 RESID 91 (D): N 129.790 129.790 121.773 8.017 RESID 91 (D): HA 4.269 4.269 4.456 -0.187 RESID 91 (D): CA 54.501 54.501 55.411 -0.910 RESID 91 (D): CB 39.081 39.081 39.289 -0.208 RESID 91 (D): H 9.461 9.461 9.035 0.426 RESID 92 (G): N 102.404 102.404 102.775 -0.371 RESID 92 (G): CA 44.305 44.305 45.053 -0.748 RESID 92 (G): H 8.391 8.391 8.215 0.176 RESID 93 (V): N 123.090 123.090 119.611 3.479 RESID 93 (V): HA 4.002 4.002 4.082 -0.080 RESID 93 (V): CA 61.266 61.266 61.267 -0.002 RESID 93 (V): CB 31.818 31.818 33.558 -1.740 RESID 93 (V): H 7.682 7.682 7.578 0.104 RESID 94 (V): N 128.414 128.414 125.959 2.455 RESID 94 (V): HA 4.134 4.134 3.776 0.358 RESID 94 (V): CA 62.340 62.340 61.910 0.430 RESID 94 (V): CB 30.116 30.116 32.040 -1.924 RESID 94 (V): H 8.400 8.400 8.283 0.117 RESID 95 (M): N 129.196 129.196 129.489 -0.293 RESID 95 (M): HA 4.352 4.352 4.903 -0.551 RESID 95 (M): CA 53.674 53.674 54.827 -1.153 RESID 95 (M): CB 36.104 36.104 36.421 -0.317 RESID 95 (M): H 9.100 9.100 8.427 0.673 RESID 96 (S): N 111.540 111.540 117.931 -6.391 RESID 96 (S): HA 5.469 5.469 5.020 0.449 RESID 96 (S): CA 55.830 55.830 57.360 -1.530 RESID 96 (S): CB 65.471 65.471 65.038 0.433 RESID 96 (S): H 8.004 8.004 8.354 -0.350 RESID 97 (A): N 124.079 124.079 128.814 -4.735 RESID 97 (A): HA 4.788 4.788 4.747 0.041 RESID 97 (A): CA 50.399 50.399 51.994 -1.595 RESID 97 (A): CB 22.544 22.544 22.150 0.394 RESID 97 (A): H 9.145 9.145 8.232 0.913 RESID 98 (T): N 117.342 117.342 119.152 -1.810 RESID 98 (T): HA 4.823 4.823 4.307 0.516 RESID 98 (T): CA 61.053 61.053 62.911 -1.859 RESID 98 (T): CB 69.913 69.913 69.066 0.847 RESID 98 (T): H 8.754 8.754 8.383 0.371 RESID 99 (I): N 125.689 125.689 127.396 -1.707 RESID 99 (I): HA 4.111 4.111 4.354 -0.243 RESID 99 (I): CA 59.369 59.369 60.605 -1.236 RESID 99 (I): CB 39.691 39.691 40.755 -1.064 RESID 99 (I): H 8.868 8.868 7.899 0.969 RESID 100 (V): N 129.871 129.871 128.122 1.749 RESID 100 (V): HA 4.666 4.666 4.424 0.242 RESID 100 (V): CA 60.867 60.867 60.961 -0.094 RESID 100 (V): CB 29.610 29.610 33.290 -3.680 RESID 100 (V): H 8.818 8.818 8.543 0.275 RESID 101 (V): N 128.299 128.299 130.171 -1.872 RESID 101 (V): HA 3.369 3.369 4.286 -0.917 RESID 101 (V): CA 64.327 64.327 60.936 3.391 RESID 101 (V): CB 30.974 30.974 32.161 -1.188 RESID 101 (V): H 8.795 8.795 7.957 0.838 RESID 102 (G): N 115.466 115.466 114.535 0.931 RESID 102 (G): CA 43.680 43.680 44.049 -0.369 RESID 102 (G): H 8.393 8.393 8.465 -0.072 RESID 103 (E): N 119.459 119.459 124.890 -5.431 RESID 103 (E): HA 4.955 4.955 4.265 0.690 RESID 103 (E): CA 54.746 54.746 56.955 -2.209 RESID 103 (E): CB 32.201 32.201 30.074 2.127 RESID 103 (E): H 8.386 8.386 8.142 0.244 RESID 104 (L): N 123.881 123.881 120.454 3.427 RESID 104 (L): HA 4.700 4.700 4.517 0.183 RESID 104 (L): CA 52.567 52.567 53.918 -1.351 RESID 104 (L): CB 44.058 44.058 40.323 3.735 RESID 104 (L): H 8.735 8.735 7.639 1.095 N HA C CA CB H RESID 3 (T): -3.051 0.080 ----- -0.863 -0.293 -0.526 RESID 4 (R): -1.934 ----- ----- ----- ----- 0.362 RESID 5 (P): ----- -0.227 ----- 1.764 1.058 ----- RESID 6 (Y): -2.992 -0.081 ----- -1.397 -0.249 -0.643 RESID 7 (L): 3.320 ----- ----- ----- -0.119 0.469 RESID 8 (G): ----- ----- ----- 0.654 ----- ----- RESID 9 (F): -2.088 0.519 ----- -1.053 -1.237 -0.364 RESID 10 (R): -3.127 0.118 ----- -1.676 1.248 -0.279 RESID 11 (V): -5.274 0.364 ----- -1.861 -0.854 0.185 RESID 12 (A): -8.728 -0.229 ----- -1.267 0.765 0.705 RESID 13 (V): -1.769 0.548 ----- -1.103 -0.690 -0.108 RESID 14 (G): 1.585 ----- ----- -1.998 ----- 0.524 RESID 15 (R): -0.214 0.424 ----- -1.158 0.444 -0.101 RESID 16 (D): 2.528 -0.074 ----- -1.707 -1.572 0.176 RESID 17 (S): -0.509 -0.089 ----- -0.575 -1.725 0.082 RESID 18 (S): 0.873 0.216 ----- -2.632 0.079 0.509 RESID 19 (G): 1.763 ----- ----- -0.804 ----- 0.064 RESID 20 (C): 4.445 -0.112 ----- 0.095 -1.679 0.173 RESID 21 (T): 3.806 0.859 ----- -1.456 0.857 0.580 RESID 22 (T): 1.025 -0.242 ----- -0.991 0.554 0.326 RESID 23 (L): -0.627 0.092 ----- -1.577 -2.140 0.584 RESID 24 (S): 1.971 0.518 ----- -1.468 0.223 0.786 RESID 25 (I): -2.672 -0.657 ----- 1.979 -2.753 0.959 RESID 26 (Q): 4.437 0.067 ----- -3.241 0.318 0.532 RESID 27 (E): 0.868 ----- ----- 0.057 0.066 -0.492 RESID 28 (V): ----- 0.046 ----- 0.449 1.189 ----- RESID 29 (T): 7.417 -0.350 ----- 0.481 -0.432 -0.396 RESID 30 (Q): 11.036 -0.862 ----- 1.846 -0.458 1.056 RESID 31 (T): 3.858 0.910 ----- -2.507 2.058 -0.092 RESID 32 (Y): 1.181 0.053 ----- -2.892 -2.661 1.935 RESID 33 (T): -1.628 -0.255 ----- -1.408 -2.873 0.105 RESID 34 (G): 3.885 ----- ----- -1.647 ----- 0.073 RESID 35 (S): -2.984 -0.284 ----- -0.190 -1.339 0.076 RESID 36 (N): -2.623 0.146 ----- -1.286 -0.860 -0.325 RESID 37 (G): 6.316 ----- ----- -0.891 ----- 0.626 RESID 38 (G): -0.755 ----- ----- -1.363 ----- -0.252 RESID 39 (A): -0.898 -0.036 ----- -0.343 -1.905 0.425 RESID 40 (D): -1.176 -0.149 ----- 0.488 -0.893 0.132 RESID 41 (L): 1.286 -0.145 ----- -2.340 -2.669 0.747 RESID 42 (M): 2.081 -0.117 ----- -0.618 -1.223 0.211 RESID 43 (G): 2.477 ----- ----- -3.230 ----- -0.145 RESID 44 (P): ----- 0.244 ----- -3.325 0.475 ----- RESID 45 (A): -1.625 -0.147 ----- -0.852 -0.361 -0.655 RESID 46 (F): 5.116 -0.277 ----- -0.470 -0.195 0.672 RESID 47 (A): 2.184 -0.120 ----- -0.394 -0.750 1.457 RESID 48 (A): -1.752 -0.050 ----- -0.007 -1.427 -0.042 RESID 49 (G): -4.687 ----- ----- -1.272 ----- -0.455 RESID 50 (L): -1.291 -0.651 ----- -1.201 -0.190 -0.574 RESID 51 (R): -3.385 ----- ----- -1.791 -1.077 0.401 RESID 52 (V): 0.245 -0.458 ----- 0.438 -1.235 0.054 RESID 53 (G): 1.487 ----- ----- -1.379 ----- 0.598 RESID 54 (D): 0.926 -0.052 ----- -0.257 -1.885 0.193 RESID 55 (Q): 2.764 0.454 ----- -1.348 -1.913 1.305 RESID 56 (L): 5.202 -0.030 ----- 1.629 -0.608 0.565 RESID 57 (V): 5.719 -0.130 ----- 1.209 -1.221 1.047 RESID 58 (R): 0.200 1.325 ----- -3.184 6.180 0.723 RESID 59 (F): 6.351 0.290 ----- 1.071 1.045 1.619 RESID 60 (A): 0.039 -0.569 ----- -0.081 -1.684 0.601 RESID 61 (G): -7.535 ----- ----- -1.243 ----- 1.313 RESID 62 (Y): 3.129 0.520 ----- -1.778 3.445 0.161 RESID 63 (T): 8.823 -0.598 ----- 2.317 -4.233 1.324 RESID 64 (V): -2.235 0.157 ----- -1.938 -2.275 -0.348 RESID 65 (T): -0.742 0.072 ----- -1.980 -0.555 0.716 RESID 66 (E): -3.595 0.219 ----- -2.370 1.072 -0.550 RESID 67 (L): 8.155 -0.503 ----- -0.140 0.045 0.268 RESID 68 (A): -0.799 0.027 ----- 0.066 -1.393 0.945 RESID 69 (A): -3.267 -0.024 ----- -0.374 -0.866 -0.427 RESID 70 (F): 0.960 -0.293 ----- 2.052 -0.688 -0.239 RESID 71 (N): 0.076 -0.166 ----- -1.755 -2.862 0.965 RESID 72 (T): 4.064 0.156 ----- -0.139 -1.431 0.462 RESID 73 (V): 3.397 -0.411 ----- 0.239 -1.039 0.192 RESID 74 (V): -0.979 -0.433 ----- 0.225 -0.649 0.141 RESID 75 (A): -2.524 -0.029 ----- -1.114 -1.313 0.173 RESID 76 (R): -2.232 -0.204 ----- -0.049 0.413 -0.043 RESID 77 (H): -5.450 0.342 ----- -0.831 -0.155 0.283 RESID 78 (V): 2.364 0.133 ----- -0.236 -1.283 0.077 RESID 79 (R): 0.590 ----- ----- -1.634 -3.750 -0.904 RESID 80 (P): ----- -0.437 ----- 0.078 0.308 ----- RESID 81 (S): -2.222 0.038 ----- 2.240 ----- -0.303 RESID 82 (A): -0.010 -0.091 ----- -0.038 -0.380 0.293 RESID 83 (S): -3.672 0.494 ----- -1.730 -0.885 -0.038 RESID 84 (I): 0.160 ----- ----- -2.993 -2.494 1.538 RESID 85 (P): ----- 0.479 ----- -0.992 -0.229 ----- RESID 86 (V): -1.082 0.485 ----- -1.187 -0.472 0.889 RESID 87 (V): 3.215 0.600 ----- -1.740 0.408 0.400 RESID 88 (F): -0.320 0.571 ----- -2.232 -2.728 1.000 RESID 89 (S): -0.894 0.137 ----- -2.364 -1.752 1.630 RESID 90 (R): 3.956 0.278 ----- -1.221 1.388 0.258 RESID 91 (D): 8.017 -0.187 ----- -0.910 -0.208 0.426 RESID 92 (G): -0.371 ----- ----- -0.748 ----- 0.176 RESID 93 (V): 3.479 -0.080 ----- -0.002 -1.740 0.104 RESID 94 (V): 2.455 0.358 ----- 0.430 -1.924 0.117 RESID 95 (M): -0.293 -0.551 ----- -1.153 -0.317 0.673 RESID 96 (S): -6.391 0.449 ----- -1.530 0.433 -0.350 RESID 97 (A): -4.735 0.041 ----- -1.595 0.394 0.913 RESID 98 (T): -1.810 0.516 ----- -1.859 0.847 0.371 RESID 99 (I): -1.707 -0.243 ----- -1.236 -1.064 0.969 RESID 100 (V): 1.749 0.242 ----- -0.094 -3.680 0.275 RESID 101 (V): -1.872 -0.917 ----- 3.391 -1.188 0.838 RESID 102 (G): 0.931 ----- ----- -0.369 ----- -0.072 RESID 103 (E): -5.431 0.690 ----- -2.209 2.127 0.244 RESID 104 (L): 3.427 0.183 ----- -1.351 3.735 1.095 DATA CS_STAT_INFO N RMS: 3.634 ppm Count: 97 Average Difference: -0.449 +/- 3.625 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 107 Average Difference: -0.031 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 101 Average Difference: 0.809 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.746 ppm Count: 89 Average Difference: 0.627 +/- 1.639 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 97 Average Difference: -0.333 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 116.456 6.155 RESID 2 (L): HA 4.392 4.392 4.667 -0.275 RESID 2 (L): CA 54.332 54.332 55.081 -0.749 RESID 2 (L): CB 41.317 41.317 46.431 -5.114 RESID 2 (L): H 8.535 8.535 8.188 0.347 RESID 3 (T): N 112.475 112.475 112.827 -0.352 RESID 3 (T): HA 4.777 4.777 4.582 0.195 RESID 3 (T): CA 59.259 59.259 59.528 -0.269 RESID 3 (T): CB 70.185 70.185 70.114 0.071 RESID 3 (T): H 7.903 7.903 7.942 -0.039 RESID 4 (R): N 120.183 120.183 124.436 -4.253 RESID 4 (R): H 8.809 8.809 8.569 0.240 RESID 5 (P): HA 4.372 4.372 4.355 0.017 RESID 5 (P): CA 65.017 65.017 64.707 0.310 RESID 5 (P): CB 31.588 31.588 32.163 -0.575 RESID 6 (Y): N 120.727 120.727 118.892 1.835 RESID 6 (Y): HA 4.634 4.634 4.602 0.032 RESID 6 (Y): CA 56.076 56.076 57.558 -1.482 RESID 6 (Y): CB 41.054 41.054 40.336 0.718 RESID 6 (Y): H 7.530 7.530 7.787 -0.257 RESID 7 (L): N 126.575 126.575 120.085 6.490 RESID 7 (L): CB 42.407 42.407 42.999 -0.592 RESID 7 (L): H 8.500 8.500 8.367 0.133 RESID 8 (G): CA 45.707 45.707 44.618 1.089 RESID 9 (F): N 114.612 114.612 116.364 -1.752 RESID 9 (F): HA 5.358 5.358 4.963 0.395 RESID 9 (F): CA 55.262 55.262 56.509 -1.247 RESID 9 (F): CB 39.454 39.454 42.053 -2.599 RESID 9 (F): H 7.102 7.102 7.758 -0.656 RESID 10 (R): N 117.800 117.800 120.700 -2.900 RESID 10 (R): HA 4.671 4.671 4.638 0.033 RESID 10 (R): CA 53.399 53.399 54.700 -1.301 RESID 10 (R): CB 33.815 33.815 32.723 1.092 RESID 10 (R): H 8.206 8.206 8.467 -0.261 RESID 11 (V): N 117.216 117.216 117.424 -0.208 RESID 11 (V): HA 5.167 5.167 5.071 0.096 RESID 11 (V): CA 58.190 58.190 59.982 -1.792 RESID 11 (V): CB 33.875 33.875 34.599 -0.724 RESID 11 (V): H 8.601 8.601 8.194 0.407 RESID 12 (A): N 123.025 123.025 129.897 -6.872 RESID 12 (A): HA 4.580 4.580 4.797 -0.217 RESID 12 (A): CA 49.543 49.543 50.723 -1.180 RESID 12 (A): CB 21.782 21.782 20.309 1.473 RESID 12 (A): H 8.861 8.861 8.055 0.806 RESID 13 (V): N 121.395 121.395 125.142 -3.747 RESID 13 (V): HA 4.551 4.551 4.184 0.367 RESID 13 (V): CA 61.283 61.283 62.615 -1.332 RESID 13 (V): CB 31.694 31.694 32.614 -0.920 RESID 13 (V): H 8.585 8.585 8.638 -0.053 RESID 14 (G): N 117.546 117.546 116.650 0.896 RESID 14 (G): CA 43.384 43.384 45.192 -1.808 RESID 14 (G): H 8.789 8.789 8.729 0.060 RESID 15 (R): N 120.075 120.075 120.053 0.022 RESID 15 (R): HA 5.110 5.110 4.696 0.414 RESID 15 (R): CA 53.893 53.893 54.786 -0.893 RESID 15 (R): CB 32.756 32.756 32.853 -0.097 RESID 15 (R): H 8.299 8.299 8.366 -0.067 RESID 16 (D): N 123.872 123.872 120.370 3.502 RESID 16 (D): HA 4.745 4.745 4.713 0.032 RESID 16 (D): CA 51.371 51.371 52.725 -1.354 RESID 16 (D): CB 40.752 40.752 41.422 -0.670 RESID 16 (D): H 8.619 8.619 8.470 0.149 RESID 17 (S): N 114.309 114.309 114.269 0.040 RESID 17 (S): HA 4.196 4.196 4.165 0.031 RESID 17 (S): CA 59.950 59.950 60.587 -0.637 RESID 17 (S): CB 61.825 61.825 63.286 -1.461 RESID 17 (S): H 8.624 8.624 8.457 0.167 RESID 18 (S): N 117.903 117.903 116.205 1.698 RESID 18 (S): HA 4.597 4.597 4.385 0.212 RESID 18 (S): CA 57.732 57.732 59.766 -2.034 RESID 18 (S): CB 63.470 63.470 63.520 -0.049 RESID 18 (S): H 8.385 8.385 7.732 0.653 RESID 19 (G): N 109.883 109.883 109.546 0.337 RESID 19 (G): CA 44.171 44.171 45.307 -1.136 RESID 19 (G): H 8.214 8.214 8.806 -0.592 RESID 20 (C): N 122.167 122.167 119.224 2.943 RESID 20 (C): HA 4.488 4.488 4.684 -0.196 RESID 20 (C): CA 58.037 58.037 57.230 0.807 RESID 20 (C): CB 26.685 26.685 28.807 -2.122 RESID 20 (C): H 8.286 8.286 8.146 0.140 RESID 21 (T): N 119.387 119.387 114.981 4.406 RESID 21 (T): HA 4.764 4.764 4.154 0.610 RESID 21 (T): CA 61.953 61.953 63.956 -2.003 RESID 21 (T): CB 68.795 68.795 67.651 1.144 RESID 21 (T): H 8.626 8.626 8.393 0.233 RESID 22 (T): N 116.611 116.611 115.248 1.363 RESID 22 (T): HA 4.513 4.513 4.734 -0.221 RESID 22 (T): CA 58.918 58.918 59.999 -1.081 RESID 22 (T): CB 71.128 71.128 71.924 -0.796 RESID 22 (T): H 8.343 8.343 8.066 0.277 RESID 23 (L): N 122.893 122.893 121.272 1.621 RESID 23 (L): HA 4.932 4.932 5.176 -0.244 RESID 23 (L): CA 52.487 52.487 54.112 -1.625 RESID 23 (L): CB 42.265 42.265 45.094 -2.829 RESID 23 (L): H 9.157 9.157 8.294 0.863 RESID 24 (S): N 116.771 116.771 117.128 -0.357 RESID 24 (S): HA 5.173 5.173 4.651 0.522 RESID 24 (S): CA 55.247 55.247 56.872 -1.625 RESID 24 (S): CB 64.841 64.841 64.927 -0.086 RESID 24 (S): H 8.656 8.656 7.980 0.676 RESID 25 (I): N 122.747 122.747 125.608 -2.861 RESID 25 (I): HA 4.031 4.031 4.461 -0.430 RESID 25 (I): CA 61.270 61.270 60.326 0.944 RESID 25 (I): CB 34.649 34.649 39.656 -5.007 RESID 25 (I): H 9.023 9.023 7.942 1.081 RESID 26 (Q): N 129.779 129.779 126.438 3.341 RESID 26 (Q): HA 4.429 4.429 4.478 -0.049 RESID 26 (Q): CA 54.587 54.587 57.092 -2.505 RESID 26 (Q): CB 30.276 30.276 30.417 -0.141 RESID 26 (Q): H 9.093 9.093 8.675 0.418 RESID 27 (E): N 118.722 118.722 118.565 0.157 RESID 27 (E): CA 54.964 54.964 54.893 0.071 RESID 27 (E): CB 33.022 33.022 33.952 -0.930 RESID 27 (E): H 7.479 7.479 7.941 -0.462 RESID 28 (V): HA 4.443 4.443 4.257 0.186 RESID 28 (V): CA 61.155 61.155 61.501 -0.346 RESID 28 (V): CB 33.680 33.680 32.577 1.103 RESID 29 (T): N 124.459 124.459 118.487 5.972 RESID 29 (T): HA 4.183 4.183 4.372 -0.189 RESID 29 (T): CA 62.474 62.474 62.256 0.218 RESID 29 (T): CB 68.811 68.811 69.055 -0.244 RESID 29 (T): H 8.009 8.009 8.400 -0.391 RESID 30 (Q): N 130.053 130.053 118.599 11.454 RESID 30 (Q): HA 3.522 3.522 4.387 -0.865 RESID 30 (Q): CA 58.886 58.886 57.108 1.778 RESID 30 (Q): CB 27.305 27.305 28.285 -0.980 RESID 30 (Q): H 9.321 9.321 8.402 0.919 RESID 31 (T): N 111.234 111.234 107.613 3.621 RESID 31 (T): HA 5.509 5.509 4.401 1.109 RESID 31 (T): CA 58.798 58.798 60.878 -2.080 RESID 31 (T): CB 71.374 71.374 69.068 2.306 RESID 31 (T): H 7.630 7.630 7.330 0.300 RESID 32 (Y): N 121.998 121.998 120.254 1.744 RESID 32 (Y): HA 4.803 4.803 4.773 0.030 RESID 32 (Y): CA 54.799 54.799 56.888 -2.089 RESID 32 (Y): CB 39.718 39.718 42.252 -2.534 RESID 32 (Y): H 9.359 9.359 7.208 2.151 RESID 33 (T): N 114.039 114.039 113.924 0.115 RESID 33 (T): HA 4.390 4.390 4.627 -0.237 RESID 33 (T): CA 59.896 59.896 61.731 -1.835 RESID 33 (T): CB 69.135 69.135 71.942 -2.807 RESID 33 (T): H 7.985 7.985 8.305 -0.320 RESID 34 (G): N 113.445 113.445 108.761 4.684 RESID 34 (G): CA 44.072 44.072 45.826 -1.754 RESID 34 (G): H 8.698 8.698 8.643 0.055 RESID 35 (S): N 113.837 113.837 118.451 -4.614 RESID 35 (S): HA 4.264 4.264 4.577 -0.313 RESID 35 (S): CA 57.651 57.651 57.837 -0.186 RESID 35 (S): CB 63.056 63.056 64.283 -1.227 RESID 35 (S): H 8.039 8.039 8.014 0.025 RESID 36 (N): N 119.749 119.749 121.693 -1.944 RESID 36 (N): HA 4.584 4.584 4.428 0.156 RESID 36 (N): CA 52.781 52.781 54.533 -1.752 RESID 36 (N): CB 37.186 37.186 37.781 -0.595 RESID 36 (N): H 8.767 8.767 9.094 -0.327 RESID 37 (G): N 110.628 110.628 103.422 7.206 RESID 37 (G): CA 44.585 44.585 45.169 -0.584 RESID 37 (G): H 8.496 8.496 7.621 0.875 RESID 38 (G): N 108.654 108.654 109.699 -1.045 RESID 38 (G): CA 44.100 44.100 45.651 -1.551 RESID 38 (G): H 7.955 7.955 8.305 -0.350 RESID 39 (A): N 123.326 123.326 125.183 -1.857 RESID 39 (A): HA 4.211 4.211 4.436 -0.225 RESID 39 (A): CA 50.838 50.838 51.715 -0.877 RESID 39 (A): CB 18.729 18.729 20.288 -1.559 RESID 39 (A): H 8.028 8.028 7.938 0.090 RESID 40 (D): N 119.573 119.573 119.932 -0.359 RESID 40 (D): HA 4.387 4.387 4.643 -0.256 RESID 40 (D): CA 53.994 53.994 54.677 -0.683 RESID 40 (D): CB 39.627 39.627 40.530 -0.903 RESID 40 (D): H 8.261 8.261 8.444 -0.183 RESID 41 (L): N 123.899 123.899 122.592 1.307 RESID 41 (L): HA 4.442 4.442 4.538 -0.096 RESID 41 (L): CA 52.221 52.221 54.787 -2.566 RESID 41 (L): CB 43.009 43.009 45.563 -2.554 RESID 41 (L): H 8.663 8.663 7.962 0.701 RESID 42 (M): N 119.684 119.684 118.018 1.666 RESID 42 (M): HA 4.730 4.730 4.703 0.027 RESID 42 (M): CA 54.695 54.695 55.224 -0.529 RESID 42 (M): CB 32.194 32.194 32.988 -0.794 RESID 42 (M): H 8.553 8.553 8.276 0.277 RESID 43 (G): N 113.052 113.052 110.893 2.159 RESID 43 (G): CA 43.378 43.378 46.470 -3.092 RESID 43 (G): H 8.618 8.618 8.692 -0.074 RESID 44 (P): HA 4.720 4.720 4.466 0.254 RESID 44 (P): CA 61.231 61.231 64.801 -3.570 RESID 44 (P): CB 31.953 31.953 31.558 0.394 RESID 45 (A): N 120.693 120.693 122.196 -1.503 RESID 45 (A): HA 3.984 3.984 4.143 -0.159 RESID 45 (A): CA 53.804 53.804 54.822 -1.018 RESID 45 (A): CB 17.967 17.967 17.982 -0.015 RESID 45 (A): H 7.524 7.524 8.301 -0.777 RESID 46 (F): N 122.306 122.306 119.552 2.754 RESID 46 (F): HA 3.962 3.962 4.301 -0.339 RESID 46 (F): CA 60.326 60.326 59.305 1.021 RESID 46 (F): CB 38.620 38.620 38.669 -0.049 RESID 46 (F): H 8.603 8.603 8.086 0.517 RESID 47 (A): N 123.253 123.253 121.198 2.055 RESID 47 (A): HA 4.088 4.088 3.996 0.092 RESID 47 (A): CA 53.951 53.951 54.076 -0.125 RESID 47 (A): CB 17.647 17.647 18.145 -0.498 RESID 47 (A): H 9.199 9.199 7.807 1.392 RESID 48 (A): N 117.571 117.571 119.776 -2.205 RESID 48 (A): HA 4.303 4.303 4.125 0.178 RESID 48 (A): CA 51.687 51.687 52.190 -0.503 RESID 48 (A): CB 18.772 18.772 19.732 -0.960 RESID 48 (A): H 7.262 7.262 7.562 -0.300 RESID 49 (G): N 103.229 103.229 105.340 -2.111 RESID 49 (G): CA 43.619 43.619 44.509 -0.890 RESID 49 (G): H 7.461 7.461 7.466 -0.005 RESID 50 (L): N 120.470 120.470 121.380 -0.910 RESID 50 (L): HA 3.518 3.518 4.407 -0.889 RESID 50 (L): CA 54.412 54.412 55.045 -0.633 RESID 50 (L): CB 40.955 40.955 41.276 -0.321 RESID 50 (L): H 7.224 7.224 8.153 -0.929 RESID 51 (R): N 119.645 119.645 123.824 -4.179 RESID 51 (R): CA 52.491 52.491 54.210 -1.719 RESID 51 (R): CB 33.816 33.816 34.978 -1.162 RESID 51 (R): H 8.678 8.678 9.065 -0.387 RESID 52 (V): N 119.995 119.995 119.362 0.633 RESID 52 (V): HA 3.223 3.223 3.801 -0.578 RESID 52 (V): CA 64.218 64.218 63.628 0.590 RESID 52 (V): CB 30.149 30.149 30.882 -0.733 RESID 52 (V): H 8.482 8.482 8.532 -0.050 RESID 53 (G): N 117.052 117.052 115.847 1.205 RESID 53 (G): CA 43.425 43.425 44.668 -1.243 RESID 53 (G): H 9.122 9.122 8.839 0.283 RESID 54 (D): N 124.203 124.203 122.921 1.282 RESID 54 (D): HA 4.833 4.833 4.902 -0.069 RESID 54 (D): CA 54.734 54.734 53.621 1.113 RESID 54 (D): CB 40.279 40.279 41.928 -1.649 RESID 54 (D): H 7.848 7.848 8.010 -0.162 RESID 55 (Q): N 121.703 121.703 119.892 1.811 RESID 55 (Q): HA 4.867 4.867 4.451 0.416 RESID 55 (Q): CA 53.526 53.526 55.395 -1.869 RESID 55 (Q): CB 29.032 29.032 30.592 -1.560 RESID 55 (Q): H 9.158 9.158 7.949 1.209 RESID 56 (L): N 124.733 124.733 119.722 5.011 RESID 56 (L): HA 4.187 4.187 4.049 0.138 RESID 56 (L): CA 55.195 55.195 53.651 1.544 RESID 56 (L): CB 42.013 42.013 42.614 -0.600 RESID 56 (L): H 8.770 8.770 8.113 0.657 RESID 57 (V): N 123.383 123.383 123.720 -0.337 RESID 57 (V): HA 4.308 4.308 4.311 -0.003 RESID 57 (V): CA 63.143 63.143 61.615 1.528 RESID 57 (V): CB 32.635 32.635 33.606 -0.971 RESID 57 (V): H 8.889 8.889 7.945 0.944 RESID 58 (R): N 118.094 118.094 119.136 -1.042 RESID 58 (R): HA 5.338 5.338 3.931 1.407 RESID 58 (R): CA 54.212 54.212 57.546 -3.334 RESID 58 (R): CB 34.613 34.613 28.390 6.223 RESID 58 (R): H 8.531 8.531 7.627 0.904 RESID 59 (F): N 123.332 123.332 116.380 6.952 RESID 59 (F): HA 4.935 4.935 4.587 0.348 RESID 59 (F): CA 56.856 56.856 56.354 0.502 RESID 59 (F): CB 42.971 42.971 43.048 -0.077 RESID 59 (F): H 9.295 9.295 7.547 1.748 RESID 60 (A): N 127.537 127.537 125.521 2.016 RESID 60 (A): HA 3.587 3.587 4.287 -0.700 RESID 60 (A): CA 52.374 52.374 52.748 -0.374 RESID 60 (A): CB 15.473 15.473 17.859 -2.386 RESID 60 (A): H 8.356 8.356 8.880 -0.524 RESID 61 (G): N 103.058 103.058 112.032 -8.974 RESID 61 (G): CA 43.787 43.787 44.701 -0.914 RESID 61 (G): H 9.178 9.178 7.927 1.251 RESID 62 (Y): N 120.218 120.218 117.343 2.875 RESID 62 (Y): HA 4.630 4.630 4.041 0.589 RESID 62 (Y): CA 56.577 56.577 58.191 -1.615 RESID 62 (Y): CB 38.892 38.892 35.666 3.226 RESID 62 (Y): H 7.888 7.888 7.592 0.296 RESID 63 (T): N 120.933 120.933 113.333 7.600 RESID 63 (T): HA 4.479 4.479 5.070 -0.591 RESID 63 (T): CA 62.851 62.851 60.739 2.112 RESID 63 (T): CB 67.848 67.848 71.105 -3.257 RESID 63 (T): H 9.108 9.108 7.676 1.432 RESID 64 (V): N 121.039 121.039 128.292 -7.253 RESID 64 (V): HA 4.599 4.599 4.582 0.017 RESID 64 (V): CA 58.867 58.867 61.107 -2.240 RESID 64 (V): CB 33.004 33.004 35.146 -2.142 RESID 64 (V): H 7.782 7.782 8.244 -0.462 RESID 65 (T): N 114.373 114.373 116.414 -2.041 RESID 65 (T): HA 4.452 4.452 4.394 0.058 RESID 65 (T): CA 60.536 60.536 62.832 -2.296 RESID 65 (T): CB 69.037 69.037 69.548 -0.511 RESID 65 (T): H 9.053 9.053 8.398 0.655 RESID 66 (E): N 115.766 115.766 119.341 -3.575 RESID 66 (E): HA 4.563 4.563 4.439 0.124 RESID 66 (E): CA 53.387 53.387 55.782 -2.395 RESID 66 (E): CB 31.565 31.565 30.386 1.179 RESID 66 (E): H 7.345 7.345 7.804 -0.459 RESID 67 (L): N 124.674 124.674 118.216 6.458 RESID 67 (L): HA 3.934 3.934 4.326 -0.392 RESID 67 (L): CA 57.535 57.535 57.555 -0.020 RESID 67 (L): CB 41.053 41.053 40.896 0.157 RESID 67 (L): H 8.906 8.906 8.679 0.227 RESID 68 (A): N 120.493 120.493 121.493 -1.000 RESID 68 (A): HA 4.136 4.136 4.003 0.133 RESID 68 (A): CA 54.674 54.674 54.891 -0.217 RESID 68 (A): CB 16.521 16.521 18.008 -1.487 RESID 68 (A): H 9.022 9.022 8.287 0.735 RESID 69 (A): N 119.695 119.695 121.944 -2.249 RESID 69 (A): HA 4.162 4.162 4.231 -0.069 RESID 69 (A): CA 54.020 54.020 54.481 -0.461 RESID 69 (A): CB 17.663 17.663 18.674 -1.011 RESID 69 (A): H 7.258 7.258 7.617 -0.359 RESID 70 (F): N 119.274 119.274 119.250 0.024 RESID 70 (F): HA 3.959 3.959 4.114 -0.155 RESID 70 (F): CA 60.960 60.960 61.717 -0.757 RESID 70 (F): CB 38.432 38.432 39.636 -1.204 RESID 70 (F): H 7.769 7.769 8.199 -0.430 RESID 71 (N): N 117.363 117.363 117.073 0.290 RESID 71 (N): HA 4.102 4.102 4.427 -0.325 RESID 71 (N): CA 54.697 54.697 57.139 -2.442 RESID 71 (N): CB 36.073 36.073 38.226 -2.153 RESID 71 (N): H 8.801 8.801 8.162 0.639 RESID 72 (T): N 119.746 119.746 114.148 5.598 RESID 72 (T): HA 4.220 4.220 4.081 0.139 RESID 72 (T): CA 65.927 65.927 65.536 0.391 RESID 72 (T): CB 67.600 67.600 68.366 -0.766 RESID 72 (T): H 8.109 8.109 7.474 0.635 RESID 73 (V): N 123.156 123.156 121.695 1.461 RESID 73 (V): HA 3.455 3.455 3.630 -0.175 RESID 73 (V): CA 66.156 66.156 65.826 0.330 RESID 73 (V): CB 30.336 30.336 30.703 -0.367 RESID 73 (V): H 7.744 7.744 7.305 0.439 RESID 74 (V): N 120.420 120.420 120.490 -0.070 RESID 74 (V): HA 3.366 3.366 3.434 -0.068 RESID 74 (V): CA 65.598 65.598 65.300 0.298 RESID 74 (V): CB 30.485 30.485 30.500 -0.015 RESID 74 (V): H 8.154 8.154 8.176 -0.022 RESID 75 (A): N 120.206 120.206 122.488 -2.282 RESID 75 (A): HA 3.995 3.995 4.083 -0.088 RESID 75 (A): CA 53.999 53.999 55.058 -1.059 RESID 75 (A): CB 16.964 16.964 18.447 -1.483 RESID 75 (A): H 7.788 7.788 7.459 0.329 RESID 76 (R): N 114.701 114.701 115.261 -0.560 RESID 76 (R): HA 4.085 4.085 4.198 -0.113 RESID 76 (R): CA 56.982 56.982 57.530 -0.548 RESID 76 (R): CB 30.684 30.684 29.514 1.170 RESID 76 (R): H 7.705 7.705 7.690 0.015 RESID 77 (H): N 112.695 112.695 117.468 -4.773 RESID 77 (H): HA 4.810 4.810 4.381 0.429 RESID 77 (H): CA 56.161 56.161 57.265 -1.104 RESID 77 (H): CB 31.033 31.033 31.436 -0.402 RESID 77 (H): H 8.123 8.123 7.962 0.161 RESID 78 (V): N 119.219 119.219 116.803 2.416 RESID 78 (V): HA 3.893 3.893 3.760 0.133 RESID 78 (V): CA 63.565 63.565 63.792 -0.227 RESID 78 (V): CB 29.128 29.128 31.115 -1.987 RESID 78 (V): H 8.034 8.034 7.973 0.061 RESID 79 (R): N 126.908 126.908 125.684 1.224 RESID 79 (R): CA 51.361 51.361 52.693 -1.332 RESID 79 (R): CB 30.191 30.191 34.206 -4.015 RESID 79 (R): H 7.023 7.023 8.059 -1.036 RESID 80 (P): HA 4.025 4.025 4.621 -0.596 RESID 80 (P): CA 63.570 63.570 63.544 0.027 RESID 80 (P): CB 31.212 31.212 31.009 0.203 RESID 81 (S): N 115.039 115.039 117.479 -2.440 RESID 81 (S): HA 4.047 4.047 3.976 0.071 RESID 81 (S): CA 60.713 60.713 59.163 1.550 RESID 81 (S): H 8.210 8.210 8.561 -0.351 RESID 82 (A): N 123.546 123.546 122.992 0.554 RESID 82 (A): HA 4.346 4.346 4.581 -0.235 RESID 82 (A): CA 51.506 51.506 51.032 0.474 RESID 82 (A): CB 19.095 19.095 20.041 -0.946 RESID 82 (A): H 7.770 7.770 7.420 0.350 RESID 83 (S): N 116.753 116.753 119.821 -3.068 RESID 83 (S): HA 5.129 5.129 5.075 0.054 RESID 83 (S): CA 56.582 56.582 57.739 -1.157 RESID 83 (S): CB 62.554 62.554 64.109 -1.555 RESID 83 (S): H 8.524 8.524 8.605 -0.082 RESID 84 (I): N 126.985 126.985 125.484 1.501 RESID 84 (I): CA 54.786 54.786 57.996 -3.211 RESID 84 (I): CB 38.424 38.424 40.872 -2.448 RESID 84 (I): H 9.599 9.599 8.187 1.412 RESID 85 (P): HA 4.945 4.945 4.455 0.490 RESID 85 (P): CA 61.554 61.554 62.632 -1.078 RESID 85 (P): CB 31.427 31.427 31.619 -0.192 RESID 86 (V): N 123.811 123.811 126.390 -2.579 RESID 86 (V): HA 4.849 4.849 4.371 0.478 RESID 86 (V): CA 59.773 59.773 60.800 -1.027 RESID 86 (V): CB 34.644 34.644 35.068 -0.424 RESID 86 (V): H 9.033 9.033 8.067 0.966 RESID 87 (V): N 127.839 127.839 125.112 2.727 RESID 87 (V): HA 4.972 4.972 4.464 0.508 RESID 87 (V): CA 60.693 60.693 61.151 -0.458 RESID 87 (V): CB 32.418 32.418 32.687 -0.269 RESID 87 (V): H 9.132 9.132 8.560 0.572 RESID 88 (F): N 127.301 127.301 128.670 -1.369 RESID 88 (F): HA 5.618 5.618 5.078 0.540 RESID 88 (F): CA 54.211 54.211 56.195 -1.984 RESID 88 (F): CB 41.002 41.002 43.784 -2.782 RESID 88 (F): H 9.248 9.248 8.188 1.060 RESID 89 (S): N 113.734 113.734 114.032 -0.298 RESID 89 (S): HA 5.336 5.336 5.209 0.127 RESID 89 (S): CA 54.452 54.452 56.974 -2.522 RESID 89 (S): CB 64.474 64.474 65.982 -1.508 RESID 89 (S): H 9.689 9.689 8.146 1.543 RESID 90 (R): N 128.114 128.114 124.822 3.292 RESID 90 (R): HA 4.747 4.747 4.558 0.189 RESID 90 (R): CA 54.122 54.122 54.532 -0.410 RESID 90 (R): CB 32.336 32.336 30.820 1.516 RESID 90 (R): H 8.561 8.561 8.065 0.496 RESID 91 (D): N 129.790 129.790 119.799 9.991 RESID 91 (D): HA 4.269 4.269 4.333 -0.064 RESID 91 (D): CA 54.501 54.501 55.298 -0.797 RESID 91 (D): CB 39.081 39.081 39.512 -0.431 RESID 91 (D): H 9.461 9.461 8.355 1.106 RESID 92 (G): N 102.404 102.404 102.644 -0.240 RESID 92 (G): CA 44.305 44.305 44.963 -0.658 RESID 92 (G): H 8.391 8.391 7.944 0.447 RESID 93 (V): N 123.090 123.090 119.984 3.106 RESID 93 (V): HA 4.002 4.002 4.046 -0.044 RESID 93 (V): CA 61.266 61.266 61.594 -0.328 RESID 93 (V): CB 31.818 31.818 33.276 -1.458 RESID 93 (V): H 7.682 7.682 7.545 0.137 RESID 94 (V): N 128.414 128.414 126.170 2.244 RESID 94 (V): HA 4.134 4.134 4.012 0.122 RESID 94 (V): CA 62.340 62.340 61.829 0.511 RESID 94 (V): CB 30.116 30.116 32.315 -2.199 RESID 94 (V): H 8.400 8.400 8.298 0.102 RESID 95 (M): N 129.196 129.196 129.063 0.133 RESID 95 (M): HA 4.352 4.352 4.931 -0.579 RESID 95 (M): CA 53.674 53.674 54.355 -0.681 RESID 95 (M): CB 36.104 36.104 37.209 -1.105 RESID 95 (M): H 9.100 9.100 8.425 0.675 RESID 96 (S): N 111.540 111.540 116.546 -5.006 RESID 96 (S): HA 5.469 5.469 4.979 0.490 RESID 96 (S): CA 55.830 55.830 57.261 -1.431 RESID 96 (S): CB 65.471 65.471 65.242 0.229 RESID 96 (S): H 8.004 8.004 8.361 -0.357 RESID 97 (A): N 124.079 124.079 128.523 -4.444 RESID 97 (A): HA 4.788 4.788 4.678 0.110 RESID 97 (A): CA 50.399 50.399 51.838 -1.439 RESID 97 (A): CB 22.544 22.544 21.915 0.629 RESID 97 (A): H 9.145 9.145 8.236 0.909 RESID 98 (T): N 117.342 117.342 118.927 -1.585 RESID 98 (T): HA 4.823 4.823 4.328 0.495 RESID 98 (T): CA 61.053 61.053 63.017 -1.964 RESID 98 (T): CB 69.913 69.913 69.307 0.606 RESID 98 (T): H 8.754 8.754 8.368 0.386 RESID 99 (I): N 125.689 125.689 127.219 -1.530 RESID 99 (I): HA 4.111 4.111 4.287 -0.176 RESID 99 (I): CA 59.369 59.369 60.541 -1.172 RESID 99 (I): CB 39.691 39.691 39.608 0.083 RESID 99 (I): H 8.868 8.868 7.880 0.988 RESID 100 (V): N 129.871 129.871 123.877 5.994 RESID 100 (V): HA 4.666 4.666 4.367 0.299 RESID 100 (V): CA 60.867 60.867 60.934 -0.066 RESID 100 (V): CB 29.610 29.610 32.064 -2.454 RESID 100 (V): H 8.818 8.818 8.368 0.450 RESID 101 (V): N 128.299 128.299 121.624 6.675 RESID 101 (V): HA 3.369 3.369 4.514 -1.145 RESID 101 (V): CA 64.327 64.327 60.476 3.851 RESID 101 (V): CB 30.974 30.974 32.842 -1.868 RESID 101 (V): H 8.795 8.795 7.635 1.160 RESID 102 (G): N 115.466 115.466 113.121 2.345 RESID 102 (G): CA 43.680 43.680 44.132 -0.452 RESID 102 (G): H 8.393 8.393 8.666 -0.273 RESID 103 (E): N 119.459 119.459 125.455 -5.996 RESID 103 (E): HA 4.955 4.955 4.369 0.586 RESID 103 (E): CA 54.746 54.746 57.761 -3.015 RESID 103 (E): CB 32.201 32.201 30.809 1.392 RESID 103 (E): H 8.386 8.386 8.192 0.194 RESID 104 (L): N 123.881 123.881 118.428 5.453 RESID 104 (L): HA 4.700 4.700 4.604 0.096 RESID 104 (L): CA 52.567 52.567 53.944 -1.377 RESID 104 (L): CB 44.058 44.058 42.140 1.918 RESID 104 (L): H 8.735 8.735 7.903 0.832 N HA C CA CB H RESID 3 (T): -0.352 0.195 ----- -0.269 0.071 -0.039 RESID 4 (R): -4.253 ----- ----- ----- ----- 0.240 RESID 5 (P): ----- 0.017 ----- 0.310 -0.575 ----- RESID 6 (Y): 1.835 0.032 ----- -1.482 0.718 -0.257 RESID 7 (L): 6.490 ----- ----- ----- -0.592 0.133 RESID 8 (G): ----- ----- ----- 1.089 ----- ----- RESID 9 (F): -1.752 0.395 ----- -1.247 -2.599 -0.656 RESID 10 (R): -2.900 0.033 ----- -1.301 1.092 -0.261 RESID 11 (V): -0.208 0.096 ----- -1.792 -0.724 0.407 RESID 12 (A): -6.872 -0.217 ----- -1.180 1.473 0.806 RESID 13 (V): -3.747 0.367 ----- -1.332 -0.920 -0.053 RESID 14 (G): 0.896 ----- ----- -1.808 ----- 0.060 RESID 15 (R): 0.022 0.414 ----- -0.893 -0.097 -0.067 RESID 16 (D): 3.502 0.032 ----- -1.354 -0.670 0.149 RESID 17 (S): 0.040 0.031 ----- -0.637 -1.461 0.167 RESID 18 (S): 1.698 0.212 ----- -2.034 -0.049 0.653 RESID 19 (G): 0.337 ----- ----- -1.136 ----- -0.592 RESID 20 (C): 2.943 -0.196 ----- 0.807 -2.122 0.140 RESID 21 (T): 4.406 0.610 ----- -2.003 1.144 0.233 RESID 22 (T): 1.363 -0.221 ----- -1.081 -0.796 0.277 RESID 23 (L): 1.621 -0.244 ----- -1.625 -2.829 0.863 RESID 24 (S): -0.357 0.522 ----- -1.625 -0.086 0.676 RESID 25 (I): -2.861 -0.430 ----- 0.944 -5.007 1.081 RESID 26 (Q): 3.341 -0.049 ----- -2.505 -0.141 0.418 RESID 27 (E): 0.157 ----- ----- 0.071 -0.930 -0.462 RESID 28 (V): ----- 0.186 ----- -0.346 1.103 ----- RESID 29 (T): 5.972 -0.189 ----- 0.218 -0.244 -0.391 RESID 30 (Q): 11.454 -0.865 ----- 1.778 -0.980 0.919 RESID 31 (T): 3.621 1.109 ----- -2.080 2.306 0.300 RESID 32 (Y): 1.744 0.030 ----- -2.089 -2.534 2.151 RESID 33 (T): 0.115 -0.237 ----- -1.835 -2.807 -0.320 RESID 34 (G): 4.684 ----- ----- -1.754 ----- 0.055 RESID 35 (S): -4.614 -0.313 ----- -0.186 -1.227 0.025 RESID 36 (N): -1.944 0.156 ----- -1.752 -0.595 -0.327 RESID 37 (G): 7.206 ----- ----- -0.584 ----- 0.875 RESID 38 (G): -1.045 ----- ----- -1.551 ----- -0.350 RESID 39 (A): -1.857 -0.225 ----- -0.877 -1.559 0.090 RESID 40 (D): -0.359 -0.256 ----- -0.683 -0.903 -0.183 RESID 41 (L): 1.307 -0.096 ----- -2.566 -2.554 0.701 RESID 42 (M): 1.666 0.027 ----- -0.529 -0.794 0.277 RESID 43 (G): 2.159 ----- ----- -3.092 ----- -0.074 RESID 44 (P): ----- 0.254 ----- -3.570 0.394 ----- RESID 45 (A): -1.503 -0.159 ----- -1.018 -0.015 -0.777 RESID 46 (F): 2.754 -0.339 ----- 1.021 -0.049 0.517 RESID 47 (A): 2.055 0.092 ----- -0.125 -0.498 1.392 RESID 48 (A): -2.205 0.178 ----- -0.503 -0.960 -0.300 RESID 49 (G): -2.111 ----- ----- -0.890 ----- -0.005 RESID 50 (L): -0.910 -0.889 ----- -0.633 -0.321 -0.929 RESID 51 (R): -4.179 ----- ----- -1.719 -1.162 -0.387 RESID 52 (V): 0.633 -0.578 ----- 0.590 -0.733 -0.050 RESID 53 (G): 1.205 ----- ----- -1.243 ----- 0.283 RESID 54 (D): 1.282 -0.069 ----- 1.113 -1.649 -0.162 RESID 55 (Q): 1.811 0.416 ----- -1.869 -1.560 1.209 RESID 56 (L): 5.011 0.138 ----- 1.544 -0.600 0.657 RESID 57 (V): -0.337 -0.003 ----- 1.528 -0.971 0.944 RESID 58 (R): -1.042 1.407 ----- -3.334 6.223 0.904 RESID 59 (F): 6.952 0.348 ----- 0.502 -0.077 1.748 RESID 60 (A): 2.016 -0.700 ----- -0.374 -2.386 -0.524 RESID 61 (G): -8.974 ----- ----- -0.914 ----- 1.251 RESID 62 (Y): 2.875 0.589 ----- -1.615 3.226 0.296 RESID 63 (T): 7.600 -0.591 ----- 2.112 -3.257 1.432 RESID 64 (V): -7.253 0.017 ----- -2.240 -2.142 -0.462 RESID 65 (T): -2.041 0.058 ----- -2.296 -0.511 0.655 RESID 66 (E): -3.575 0.124 ----- -2.395 1.179 -0.459 RESID 67 (L): 6.458 -0.392 ----- -0.020 0.157 0.227 RESID 68 (A): -1.000 0.133 ----- -0.217 -1.487 0.735 RESID 69 (A): -2.249 -0.069 ----- -0.461 -1.011 -0.359 RESID 70 (F): 0.024 -0.155 ----- -0.757 -1.204 -0.430 RESID 71 (N): 0.290 -0.325 ----- -2.442 -2.153 0.639 RESID 72 (T): 5.598 0.139 ----- 0.391 -0.766 0.635 RESID 73 (V): 1.461 -0.175 ----- 0.330 -0.367 0.439 RESID 74 (V): -0.070 -0.068 ----- 0.298 -0.015 -0.022 RESID 75 (A): -2.282 -0.088 ----- -1.059 -1.483 0.329 RESID 76 (R): -0.560 -0.113 ----- -0.548 1.170 0.015 RESID 77 (H): -4.773 0.429 ----- -1.104 -0.402 0.161 RESID 78 (V): 2.416 0.133 ----- -0.227 -1.987 0.061 RESID 79 (R): 1.224 ----- ----- -1.332 -4.015 -1.036 RESID 80 (P): ----- -0.596 ----- 0.027 0.203 ----- RESID 81 (S): -2.440 0.071 ----- 1.550 ----- -0.351 RESID 82 (A): 0.554 -0.235 ----- 0.474 -0.946 0.350 RESID 83 (S): -3.068 0.054 ----- -1.157 -1.555 -0.082 RESID 84 (I): 1.501 ----- ----- -3.211 -2.448 1.412 RESID 85 (P): ----- 0.490 ----- -1.078 -0.192 ----- RESID 86 (V): -2.579 0.478 ----- -1.027 -0.424 0.966 RESID 87 (V): 2.727 0.508 ----- -0.458 -0.269 0.572 RESID 88 (F): -1.369 0.540 ----- -1.984 -2.782 1.060 RESID 89 (S): -0.298 0.127 ----- -2.522 -1.508 1.543 RESID 90 (R): 3.292 0.189 ----- -0.410 1.516 0.496 RESID 91 (D): 9.991 -0.064 ----- -0.797 -0.431 1.106 RESID 92 (G): -0.240 ----- ----- -0.658 ----- 0.447 RESID 93 (V): 3.106 -0.044 ----- -0.328 -1.458 0.137 RESID 94 (V): 2.244 0.122 ----- 0.511 -2.199 0.102 RESID 95 (M): 0.133 -0.579 ----- -0.681 -1.105 0.675 RESID 96 (S): -5.006 0.490 ----- -1.431 0.229 -0.357 RESID 97 (A): -4.444 0.110 ----- -1.439 0.629 0.909 RESID 98 (T): -1.585 0.495 ----- -1.964 0.606 0.386 RESID 99 (I): -1.530 -0.176 ----- -1.172 0.083 0.988 RESID 100 (V): 5.994 0.299 ----- -0.066 -2.454 0.450 RESID 101 (V): 6.675 -1.145 ----- 3.851 -1.868 1.160 RESID 102 (G): 2.345 ----- ----- -0.452 ----- -0.273 RESID 103 (E): -5.996 0.586 ----- -3.015 1.392 0.194 RESID 104 (L): 5.453 0.096 ----- -1.377 1.918 0.832 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 97 Average Difference: -0.656 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 107 Average Difference: -0.023 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 101 Average Difference: 0.822 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.766 ppm Count: 89 Average Difference: 0.713 +/- 1.624 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 97 Average Difference: -0.303 +/- 0.613 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 116.359 6.252 RESID 2 (L): HA 4.392 4.392 4.705 -0.313 RESID 2 (L): CA 54.332 54.332 54.941 -0.609 RESID 2 (L): CB 41.317 41.317 46.511 -5.194 RESID 2 (L): H 8.535 8.535 8.133 0.402 RESID 3 (T): N 112.475 112.475 113.269 -0.794 RESID 3 (T): HA 4.777 4.777 4.562 0.215 RESID 3 (T): CA 59.259 59.259 59.505 -0.246 RESID 3 (T): CB 70.185 70.185 70.472 -0.286 RESID 3 (T): H 7.903 7.903 8.134 -0.231 RESID 4 (R): N 120.183 120.183 123.839 -3.656 RESID 4 (R): H 8.809 8.809 8.575 0.234 RESID 5 (P): HA 4.372 4.372 4.408 -0.036 RESID 5 (P): CA 65.017 65.017 64.827 0.190 RESID 5 (P): CB 31.588 31.588 32.186 -0.598 RESID 6 (Y): N 120.727 120.727 118.614 2.113 RESID 6 (Y): HA 4.634 4.634 4.617 0.017 RESID 6 (Y): CA 56.076 56.076 57.287 -1.211 RESID 6 (Y): CB 41.054 41.054 39.811 1.243 RESID 6 (Y): H 7.530 7.530 7.790 -0.260 RESID 7 (L): N 126.575 126.575 119.779 6.796 RESID 7 (L): CB 42.407 42.407 42.355 0.052 RESID 7 (L): H 8.500 8.500 8.294 0.206 RESID 8 (G): CA 45.707 45.707 44.780 0.927 RESID 9 (F): N 114.612 114.612 115.498 -0.886 RESID 9 (F): HA 5.358 5.358 4.917 0.441 RESID 9 (F): CA 55.262 55.262 55.228 0.034 RESID 9 (F): CB 39.454 39.454 40.542 -1.088 RESID 9 (F): H 7.102 7.102 7.447 -0.345 RESID 10 (R): N 117.800 117.800 120.949 -3.149 RESID 10 (R): HA 4.671 4.671 4.731 -0.060 RESID 10 (R): CA 53.399 53.399 54.749 -1.350 RESID 10 (R): CB 33.815 33.815 32.600 1.214 RESID 10 (R): H 8.206 8.206 8.541 -0.336 RESID 11 (V): N 117.216 117.216 117.362 -0.146 RESID 11 (V): HA 5.167 5.167 5.175 -0.008 RESID 11 (V): CA 58.190 58.190 59.805 -1.615 RESID 11 (V): CB 33.875 33.875 35.086 -1.211 RESID 11 (V): H 8.601 8.601 8.365 0.236 RESID 12 (A): N 123.025 123.025 129.640 -6.615 RESID 12 (A): HA 4.580 4.580 4.859 -0.279 RESID 12 (A): CA 49.543 49.543 50.721 -1.178 RESID 12 (A): CB 21.782 21.782 20.773 1.009 RESID 12 (A): H 8.861 8.861 8.131 0.730 RESID 13 (V): N 121.395 121.395 124.813 -3.418 RESID 13 (V): HA 4.551 4.551 4.608 -0.057 RESID 13 (V): CA 61.283 61.283 62.482 -1.199 RESID 13 (V): CB 31.694 31.694 32.976 -1.282 RESID 13 (V): H 8.585 8.585 8.651 -0.066 RESID 14 (G): N 117.546 117.546 115.807 1.739 RESID 14 (G): CA 43.384 43.384 45.331 -1.947 RESID 14 (G): H 8.789 8.789 8.540 0.249 RESID 15 (R): N 120.075 120.075 119.915 0.160 RESID 15 (R): HA 5.110 5.110 4.810 0.300 RESID 15 (R): CA 53.893 53.893 54.486 -0.593 RESID 15 (R): CB 32.756 32.756 32.398 0.358 RESID 15 (R): H 8.299 8.299 8.396 -0.097 RESID 16 (D): N 123.872 123.872 122.533 1.339 RESID 16 (D): HA 4.745 4.745 4.779 -0.034 RESID 16 (D): CA 51.371 51.371 52.609 -1.238 RESID 16 (D): CB 40.752 40.752 41.998 -1.246 RESID 16 (D): H 8.619 8.619 8.468 0.151 RESID 17 (S): N 114.309 114.309 113.886 0.423 RESID 17 (S): HA 4.196 4.196 4.297 -0.101 RESID 17 (S): CA 59.950 59.950 60.140 -0.190 RESID 17 (S): CB 61.825 61.825 63.600 -1.775 RESID 17 (S): H 8.624 8.624 8.491 0.133 RESID 18 (S): N 117.903 117.903 115.171 2.732 RESID 18 (S): HA 4.597 4.597 4.440 0.157 RESID 18 (S): CA 57.732 57.732 59.408 -1.676 RESID 18 (S): CB 63.470 63.470 64.505 -1.035 RESID 18 (S): H 8.385 8.385 7.861 0.524 RESID 19 (G): N 109.883 109.883 109.074 0.809 RESID 19 (G): CA 44.171 44.171 45.014 -0.843 RESID 19 (G): H 8.214 8.214 8.142 0.072 RESID 20 (C): N 122.167 122.167 118.721 3.446 RESID 20 (C): HA 4.488 4.488 4.610 -0.122 RESID 20 (C): CA 58.037 58.037 58.615 -0.578 RESID 20 (C): CB 26.685 26.685 29.202 -2.517 RESID 20 (C): H 8.286 8.286 8.215 0.071 RESID 21 (T): N 119.387 119.387 114.917 4.470 RESID 21 (T): HA 4.764 4.764 4.095 0.669 RESID 21 (T): CA 61.953 61.953 63.367 -1.414 RESID 21 (T): CB 68.795 68.795 67.936 0.859 RESID 21 (T): H 8.626 8.626 8.008 0.618 RESID 22 (T): N 116.611 116.611 114.710 1.901 RESID 22 (T): HA 4.513 4.513 4.677 -0.164 RESID 22 (T): CA 58.918 58.918 60.090 -1.172 RESID 22 (T): CB 71.128 71.128 71.417 -0.289 RESID 22 (T): H 8.343 8.343 8.179 0.164 RESID 23 (L): N 122.893 122.893 121.579 1.314 RESID 23 (L): HA 4.932 4.932 5.205 -0.273 RESID 23 (L): CA 52.487 52.487 54.354 -1.867 RESID 23 (L): CB 42.265 42.265 45.606 -3.341 RESID 23 (L): H 9.157 9.157 8.391 0.766 RESID 24 (S): N 116.771 116.771 118.350 -1.579 RESID 24 (S): HA 5.173 5.173 4.696 0.477 RESID 24 (S): CA 55.247 55.247 58.035 -2.788 RESID 24 (S): CB 64.841 64.841 64.170 0.671 RESID 24 (S): H 8.656 8.656 8.140 0.516 RESID 25 (I): N 122.747 122.747 126.249 -3.502 RESID 25 (I): HA 4.031 4.031 4.846 -0.815 RESID 25 (I): CA 61.270 61.270 58.851 2.419 RESID 25 (I): CB 34.649 34.649 37.674 -3.025 RESID 25 (I): H 9.023 9.023 7.970 1.053 RESID 26 (Q): N 129.779 129.779 125.586 4.193 RESID 26 (Q): HA 4.429 4.429 4.303 0.126 RESID 26 (Q): CA 54.587 54.587 58.135 -3.548 RESID 26 (Q): CB 30.276 30.276 29.659 0.617 RESID 26 (Q): H 9.093 9.093 8.634 0.459 RESID 27 (E): N 118.722 118.722 116.920 1.802 RESID 27 (E): CA 54.964 54.964 55.269 -0.305 RESID 27 (E): CB 33.022 33.022 33.319 -0.297 RESID 27 (E): H 7.479 7.479 8.127 -0.648 RESID 28 (V): HA 4.443 4.443 4.567 -0.124 RESID 28 (V): CA 61.155 61.155 60.479 0.676 RESID 28 (V): CB 33.680 33.680 33.131 0.549 RESID 29 (T): N 124.459 124.459 116.409 8.050 RESID 29 (T): HA 4.183 4.183 4.642 -0.459 RESID 29 (T): CA 62.474 62.474 62.477 -0.003 RESID 29 (T): CB 68.811 68.811 68.664 0.147 RESID 29 (T): H 8.009 8.009 8.475 -0.466 RESID 30 (Q): N 130.053 130.053 119.098 10.955 RESID 30 (Q): HA 3.522 3.522 4.519 -0.997 RESID 30 (Q): CA 58.886 58.886 56.493 2.393 RESID 30 (Q): CB 27.305 27.305 28.886 -1.581 RESID 30 (Q): H 9.321 9.321 8.211 1.110 RESID 31 (T): N 111.234 111.234 108.583 2.651 RESID 31 (T): HA 5.509 5.509 4.441 1.068 RESID 31 (T): CA 58.798 58.798 60.991 -2.193 RESID 31 (T): CB 71.374 71.374 68.688 2.687 RESID 31 (T): H 7.630 7.630 7.750 -0.120 RESID 32 (Y): N 121.998 121.998 121.191 0.807 RESID 32 (Y): HA 4.803 4.803 4.722 0.081 RESID 32 (Y): CA 54.799 54.799 57.573 -2.774 RESID 32 (Y): CB 39.718 39.718 41.936 -2.218 RESID 32 (Y): H 9.359 9.359 7.355 2.004 RESID 33 (T): N 114.039 114.039 112.615 1.424 RESID 33 (T): HA 4.390 4.390 4.591 -0.201 RESID 33 (T): CA 59.896 59.896 61.050 -1.153 RESID 33 (T): CB 69.135 69.135 71.576 -2.441 RESID 33 (T): H 7.985 7.985 8.162 -0.177 RESID 34 (G): N 113.445 113.445 108.473 4.972 RESID 34 (G): CA 44.072 44.072 45.653 -1.581 RESID 34 (G): H 8.698 8.698 8.675 0.023 RESID 35 (S): N 113.837 113.837 117.961 -4.124 RESID 35 (S): HA 4.264 4.264 4.636 -0.372 RESID 35 (S): CA 57.651 57.651 57.770 -0.119 RESID 35 (S): CB 63.056 63.056 63.521 -0.465 RESID 35 (S): H 8.039 8.039 8.057 -0.018 RESID 36 (N): N 119.749 119.749 125.518 -5.769 RESID 36 (N): HA 4.584 4.584 4.443 0.141 RESID 36 (N): CA 52.781 52.781 54.112 -1.331 RESID 36 (N): CB 37.186 37.186 37.801 -0.615 RESID 36 (N): H 8.767 8.767 9.294 -0.527 RESID 37 (G): N 110.628 110.628 104.546 6.082 RESID 37 (G): CA 44.585 44.585 45.270 -0.685 RESID 37 (G): H 8.496 8.496 7.812 0.684 RESID 38 (G): N 108.654 108.654 110.602 -1.948 RESID 38 (G): CA 44.100 44.100 45.374 -1.274 RESID 38 (G): H 7.955 7.955 8.430 -0.475 RESID 39 (A): N 123.326 123.326 122.977 0.349 RESID 39 (A): HA 4.211 4.211 4.482 -0.271 RESID 39 (A): CA 50.838 50.838 50.050 0.788 RESID 39 (A): CB 18.729 18.729 18.658 0.071 RESID 39 (A): H 8.028 8.028 7.751 0.277 RESID 40 (D): N 119.573 119.573 120.195 -0.622 RESID 40 (D): HA 4.387 4.387 4.500 -0.113 RESID 40 (D): CA 53.994 53.994 54.780 -0.786 RESID 40 (D): CB 39.627 39.627 40.497 -0.870 RESID 40 (D): H 8.261 8.261 7.766 0.495 RESID 41 (L): N 123.899 123.899 123.042 0.857 RESID 41 (L): HA 4.442 4.442 4.380 0.062 RESID 41 (L): CA 52.221 52.221 55.075 -2.854 RESID 41 (L): CB 43.009 43.009 45.309 -2.300 RESID 41 (L): H 8.663 8.663 7.912 0.751 RESID 42 (M): N 119.684 119.684 119.240 0.444 RESID 42 (M): HA 4.730 4.730 4.676 0.054 RESID 42 (M): CA 54.695 54.695 55.401 -0.706 RESID 42 (M): CB 32.194 32.194 33.570 -1.376 RESID 42 (M): H 8.553 8.553 8.195 0.358 RESID 43 (G): N 113.052 113.052 110.899 2.153 RESID 43 (G): CA 43.378 43.378 46.480 -3.102 RESID 43 (G): H 8.618 8.618 8.673 -0.055 RESID 44 (P): HA 4.720 4.720 4.514 0.206 RESID 44 (P): CA 61.231 61.231 64.129 -2.898 RESID 44 (P): CB 31.953 31.953 31.584 0.369 RESID 45 (A): N 120.693 120.693 121.486 -0.793 RESID 45 (A): HA 3.984 3.984 4.220 -0.236 RESID 45 (A): CA 53.804 53.804 54.806 -1.002 RESID 45 (A): CB 17.967 17.967 18.203 -0.236 RESID 45 (A): H 7.524 7.524 8.257 -0.733 RESID 46 (F): N 122.306 122.306 118.313 3.993 RESID 46 (F): HA 3.962 3.962 4.221 -0.259 RESID 46 (F): CA 60.326 60.326 59.450 0.875 RESID 46 (F): CB 38.620 38.620 39.329 -0.709 RESID 46 (F): H 8.603 8.603 7.793 0.810 RESID 47 (A): N 123.253 123.253 120.945 2.308 RESID 47 (A): HA 4.088 4.088 4.087 0.001 RESID 47 (A): CA 53.951 53.951 54.013 -0.062 RESID 47 (A): CB 17.647 17.647 18.543 -0.896 RESID 47 (A): H 9.199 9.199 7.826 1.373 RESID 48 (A): N 117.571 117.571 119.258 -1.687 RESID 48 (A): HA 4.303 4.303 4.470 -0.167 RESID 48 (A): CA 51.687 51.687 51.766 -0.079 RESID 48 (A): CB 18.772 18.772 20.277 -1.505 RESID 48 (A): H 7.262 7.262 7.512 -0.250 RESID 49 (G): N 103.229 103.229 107.510 -4.281 RESID 49 (G): CA 43.619 43.619 45.038 -1.419 RESID 49 (G): H 7.461 7.461 8.122 -0.661 RESID 50 (L): N 120.470 120.470 119.375 1.095 RESID 50 (L): HA 3.518 3.518 4.253 -0.735 RESID 50 (L): CA 54.412 54.412 55.493 -1.081 RESID 50 (L): CB 40.955 40.955 41.578 -0.623 RESID 50 (L): H 7.224 7.224 7.440 -0.216 RESID 51 (R): N 119.645 119.645 124.383 -4.738 RESID 51 (R): CA 52.491 52.491 54.116 -1.625 RESID 51 (R): CB 33.816 33.816 34.006 -0.190 RESID 51 (R): H 8.678 8.678 8.111 0.567 RESID 52 (V): N 119.995 119.995 119.102 0.893 RESID 52 (V): HA 3.223 3.223 3.818 -0.595 RESID 52 (V): CA 64.218 64.218 63.374 0.844 RESID 52 (V): CB 30.149 30.149 31.503 -1.354 RESID 52 (V): H 8.482 8.482 8.580 -0.098 RESID 53 (G): N 117.052 117.052 115.512 1.540 RESID 53 (G): CA 43.425 43.425 44.806 -1.381 RESID 53 (G): H 9.122 9.122 9.004 0.118 RESID 54 (D): N 124.203 124.203 124.886 -0.683 RESID 54 (D): HA 4.833 4.833 4.524 0.309 RESID 54 (D): CA 54.734 54.734 56.647 -1.913 RESID 54 (D): CB 40.279 40.279 41.316 -1.037 RESID 54 (D): H 7.848 7.848 7.674 0.174 RESID 55 (Q): N 121.703 121.703 121.979 -0.276 RESID 55 (Q): HA 4.867 4.867 4.927 -0.060 RESID 55 (Q): CA 53.526 53.526 55.161 -1.635 RESID 55 (Q): CB 29.032 29.032 29.469 -0.437 RESID 55 (Q): H 9.158 9.158 8.141 1.017 RESID 56 (L): N 124.733 124.733 123.442 1.291 RESID 56 (L): HA 4.187 4.187 3.762 0.425 RESID 56 (L): CA 55.195 55.195 55.485 -0.290 RESID 56 (L): CB 42.013 42.013 41.351 0.662 RESID 56 (L): H 8.770 8.770 8.593 0.177 RESID 57 (V): N 123.383 123.383 124.152 -0.769 RESID 57 (V): HA 4.308 4.308 4.194 0.114 RESID 57 (V): CA 63.143 63.143 62.369 0.774 RESID 57 (V): CB 32.635 32.635 32.855 -0.220 RESID 57 (V): H 8.889 8.889 7.438 1.451 RESID 58 (R): N 118.094 118.094 118.149 -0.055 RESID 58 (R): HA 5.338 5.338 3.654 1.684 RESID 58 (R): CA 54.212 54.212 56.962 -2.750 RESID 58 (R): CB 34.613 34.613 28.640 5.973 RESID 58 (R): H 8.531 8.531 7.342 1.189 RESID 59 (F): N 123.332 123.332 116.551 6.781 RESID 59 (F): HA 4.935 4.935 4.549 0.386 RESID 59 (F): CA 56.856 56.856 56.238 0.618 RESID 59 (F): CB 42.971 42.971 42.806 0.165 RESID 59 (F): H 9.295 9.295 7.503 1.792 RESID 60 (A): N 127.537 127.537 125.374 2.163 RESID 60 (A): HA 3.587 3.587 4.244 -0.657 RESID 60 (A): CA 52.374 52.374 52.809 -0.435 RESID 60 (A): CB 15.473 15.473 17.988 -2.515 RESID 60 (A): H 8.356 8.356 8.825 -0.469 RESID 61 (G): N 103.058 103.058 111.354 -8.296 RESID 61 (G): CA 43.787 43.787 44.687 -0.900 RESID 61 (G): H 9.178 9.178 8.105 1.073 RESID 62 (Y): N 120.218 120.218 116.746 3.472 RESID 62 (Y): HA 4.630 4.630 4.065 0.565 RESID 62 (Y): CA 56.577 56.577 58.298 -1.721 RESID 62 (Y): CB 38.892 38.892 35.704 3.188 RESID 62 (Y): H 7.888 7.888 7.549 0.339 RESID 63 (T): N 120.933 120.933 113.402 7.531 RESID 63 (T): HA 4.479 4.479 4.965 -0.486 RESID 63 (T): CA 62.851 62.851 60.929 1.922 RESID 63 (T): CB 67.848 67.848 71.196 -3.348 RESID 63 (T): H 9.108 9.108 7.575 1.533 RESID 64 (V): N 121.039 121.039 127.158 -6.119 RESID 64 (V): HA 4.599 4.599 4.610 -0.011 RESID 64 (V): CA 58.867 58.867 59.810 -0.943 RESID 64 (V): CB 33.004 33.004 34.939 -1.935 RESID 64 (V): H 7.782 7.782 7.938 -0.156 RESID 65 (T): N 114.373 114.373 118.473 -4.100 RESID 65 (T): HA 4.452 4.452 4.326 0.126 RESID 65 (T): CA 60.536 60.536 63.015 -2.479 RESID 65 (T): CB 69.037 69.037 69.279 -0.242 RESID 65 (T): H 9.053 9.053 8.254 0.799 RESID 66 (E): N 115.766 115.766 117.775 -2.009 RESID 66 (E): HA 4.563 4.563 4.486 0.077 RESID 66 (E): CA 53.387 53.387 56.125 -2.738 RESID 66 (E): CB 31.565 31.565 30.505 1.060 RESID 66 (E): H 7.345 7.345 7.739 -0.394 RESID 67 (L): N 124.674 124.674 118.157 6.517 RESID 67 (L): HA 3.934 3.934 4.581 -0.647 RESID 67 (L): CA 57.535 57.535 57.530 0.005 RESID 67 (L): CB 41.053 41.053 41.005 0.048 RESID 67 (L): H 8.906 8.906 8.628 0.278 RESID 68 (A): N 120.493 120.493 121.697 -1.204 RESID 68 (A): HA 4.136 4.136 4.151 -0.015 RESID 68 (A): CA 54.674 54.674 54.982 -0.308 RESID 68 (A): CB 16.521 16.521 17.893 -1.372 RESID 68 (A): H 9.022 9.022 8.301 0.721 RESID 69 (A): N 119.695 119.695 121.165 -1.470 RESID 69 (A): HA 4.162 4.162 4.326 -0.164 RESID 69 (A): CA 54.020 54.020 54.494 -0.474 RESID 69 (A): CB 17.663 17.663 18.531 -0.868 RESID 69 (A): H 7.258 7.258 8.176 -0.918 RESID 70 (F): N 119.274 119.274 119.564 -0.290 RESID 70 (F): HA 3.959 3.959 4.175 -0.216 RESID 70 (F): CA 60.960 60.960 60.919 0.041 RESID 70 (F): CB 38.432 38.432 39.659 -1.227 RESID 70 (F): H 7.769 7.769 8.290 -0.521 RESID 71 (N): N 117.363 117.363 117.629 -0.266 RESID 71 (N): HA 4.102 4.102 4.315 -0.213 RESID 71 (N): CA 54.697 54.697 57.337 -2.640 RESID 71 (N): CB 36.073 36.073 38.694 -2.621 RESID 71 (N): H 8.801 8.801 8.008 0.793 RESID 72 (T): N 119.746 119.746 114.768 4.978 RESID 72 (T): HA 4.220 4.220 4.074 0.146 RESID 72 (T): CA 65.927 65.927 65.809 0.118 RESID 72 (T): CB 67.600 67.600 68.617 -1.017 RESID 72 (T): H 8.109 8.109 7.576 0.533 RESID 73 (V): N 123.156 123.156 122.538 0.618 RESID 73 (V): HA 3.455 3.455 3.747 -0.292 RESID 73 (V): CA 66.156 66.156 66.267 -0.111 RESID 73 (V): CB 30.336 30.336 31.332 -0.996 RESID 73 (V): H 7.744 7.744 7.361 0.383 RESID 74 (V): N 120.420 120.420 120.050 0.370 RESID 74 (V): HA 3.366 3.366 3.465 -0.099 RESID 74 (V): CA 65.598 65.598 66.253 -0.655 RESID 74 (V): CB 30.485 30.485 30.345 0.140 RESID 74 (V): H 8.154 8.154 8.191 -0.037 RESID 75 (A): N 120.206 120.206 122.431 -2.225 RESID 75 (A): HA 3.995 3.995 4.031 -0.036 RESID 75 (A): CA 53.999 53.999 55.039 -1.040 RESID 75 (A): CB 16.964 16.964 18.474 -1.510 RESID 75 (A): H 7.788 7.788 7.497 0.291 RESID 76 (R): N 114.701 114.701 115.580 -0.879 RESID 76 (R): HA 4.085 4.085 4.225 -0.140 RESID 76 (R): CA 56.982 56.982 56.870 0.112 RESID 76 (R): CB 30.684 30.684 30.278 0.406 RESID 76 (R): H 7.705 7.705 7.460 0.245 RESID 77 (H): N 112.695 112.695 120.156 -7.461 RESID 77 (H): HA 4.810 4.810 4.478 0.333 RESID 77 (H): CA 56.161 56.161 57.265 -1.104 RESID 77 (H): CB 31.033 31.033 30.556 0.477 RESID 77 (H): H 8.123 8.123 7.937 0.186 RESID 78 (V): N 119.219 119.219 117.024 2.195 RESID 78 (V): HA 3.893 3.893 3.631 0.262 RESID 78 (V): CA 63.565 63.565 63.761 -0.196 RESID 78 (V): CB 29.128 29.128 30.351 -1.223 RESID 78 (V): H 8.034 8.034 7.839 0.195 RESID 79 (R): N 126.908 126.908 126.215 0.693 RESID 79 (R): CA 51.361 51.361 52.681 -1.319 RESID 79 (R): CB 30.191 30.191 34.057 -3.866 RESID 79 (R): H 7.023 7.023 7.946 -0.923 RESID 80 (P): HA 4.025 4.025 4.541 -0.516 RESID 80 (P): CA 63.570 63.570 63.341 0.229 RESID 80 (P): CB 31.212 31.212 31.579 -0.367 RESID 81 (S): N 115.039 115.039 114.564 0.475 RESID 81 (S): HA 4.047 4.047 3.986 0.061 RESID 81 (S): CA 60.713 60.713 59.539 1.174 RESID 81 (S): H 8.210 8.210 8.417 -0.207 RESID 82 (A): N 123.546 123.546 123.919 -0.373 RESID 82 (A): HA 4.346 4.346 4.427 -0.081 RESID 82 (A): CA 51.506 51.506 51.864 -0.358 RESID 82 (A): CB 19.095 19.095 19.811 -0.716 RESID 82 (A): H 7.770 7.770 7.321 0.449 RESID 83 (S): N 116.753 116.753 119.646 -2.893 RESID 83 (S): HA 5.129 5.129 5.117 0.012 RESID 83 (S): CA 56.582 56.582 56.987 -0.405 RESID 83 (S): CB 62.554 62.554 64.542 -1.988 RESID 83 (S): H 8.524 8.524 8.545 -0.021 RESID 84 (I): N 126.985 126.985 119.139 7.846 RESID 84 (I): CA 54.786 54.786 57.624 -2.838 RESID 84 (I): CB 38.424 38.424 39.872 -1.448 RESID 84 (I): H 9.599 9.599 8.337 1.262 RESID 85 (P): HA 4.945 4.945 4.550 0.395 RESID 85 (P): CA 61.554 61.554 62.606 -1.052 RESID 85 (P): CB 31.427 31.427 32.201 -0.774 RESID 86 (V): N 123.811 123.811 122.727 1.084 RESID 86 (V): HA 4.849 4.849 4.205 0.644 RESID 86 (V): CA 59.773 59.773 60.879 -1.106 RESID 86 (V): CB 34.644 34.644 35.690 -1.046 RESID 86 (V): H 9.033 9.033 8.012 1.021 RESID 87 (V): N 127.839 127.839 123.606 4.233 RESID 87 (V): HA 4.972 4.972 4.415 0.557 RESID 87 (V): CA 60.693 60.693 60.813 -0.120 RESID 87 (V): CB 32.418 32.418 33.490 -1.072 RESID 87 (V): H 9.132 9.132 8.273 0.859 RESID 88 (F): N 127.301 127.301 128.669 -1.368 RESID 88 (F): HA 5.618 5.618 5.184 0.434 RESID 88 (F): CA 54.211 54.211 56.527 -2.316 RESID 88 (F): CB 41.002 41.002 43.804 -2.803 RESID 88 (F): H 9.248 9.248 8.242 1.006 RESID 89 (S): N 113.734 113.734 115.322 -1.588 RESID 89 (S): HA 5.336 5.336 5.245 0.091 RESID 89 (S): CA 54.452 54.452 57.223 -2.771 RESID 89 (S): CB 64.474 64.474 66.389 -1.915 RESID 89 (S): H 9.689 9.689 8.474 1.215 RESID 90 (R): N 128.114 128.114 123.601 4.513 RESID 90 (R): HA 4.747 4.747 4.554 0.193 RESID 90 (R): CA 54.122 54.122 55.231 -1.109 RESID 90 (R): CB 32.336 32.336 31.201 1.135 RESID 90 (R): H 8.561 8.561 8.160 0.401 RESID 91 (D): N 129.790 129.790 124.495 5.295 RESID 91 (D): HA 4.269 4.269 4.343 -0.074 RESID 91 (D): CA 54.501 54.501 55.383 -0.882 RESID 91 (D): CB 39.081 39.081 38.995 0.086 RESID 91 (D): H 9.461 9.461 8.717 0.744 RESID 92 (G): N 102.404 102.404 104.143 -1.739 RESID 92 (G): CA 44.305 44.305 44.746 -0.441 RESID 92 (G): H 8.391 8.391 8.398 -0.007 RESID 93 (V): N 123.090 123.090 121.313 1.777 RESID 93 (V): HA 4.002 4.002 3.840 0.162 RESID 93 (V): CA 61.266 61.266 63.173 -1.907 RESID 93 (V): CB 31.818 31.818 32.770 -0.952 RESID 93 (V): H 7.682 7.682 7.405 0.277 RESID 94 (V): N 128.414 128.414 126.525 1.889 RESID 94 (V): HA 4.134 4.134 3.899 0.235 RESID 94 (V): CA 62.340 62.340 61.852 0.488 RESID 94 (V): CB 30.116 30.116 32.142 -2.026 RESID 94 (V): H 8.400 8.400 8.305 0.095 RESID 95 (M): N 129.196 129.196 128.572 0.624 RESID 95 (M): HA 4.352 4.352 4.917 -0.565 RESID 95 (M): CA 53.674 53.674 54.315 -0.641 RESID 95 (M): CB 36.104 36.104 37.068 -0.964 RESID 95 (M): H 9.100 9.100 8.517 0.583 RESID 96 (S): N 111.540 111.540 117.330 -5.790 RESID 96 (S): HA 5.469 5.469 5.031 0.438 RESID 96 (S): CA 55.830 55.830 57.359 -1.529 RESID 96 (S): CB 65.471 65.471 65.117 0.354 RESID 96 (S): H 8.004 8.004 8.341 -0.337 RESID 97 (A): N 124.079 124.079 128.407 -4.328 RESID 97 (A): HA 4.788 4.788 4.738 0.050 RESID 97 (A): CA 50.399 50.399 51.887 -1.488 RESID 97 (A): CB 22.544 22.544 21.955 0.589 RESID 97 (A): H 9.145 9.145 8.141 1.004 RESID 98 (T): N 117.342 117.342 117.793 -0.451 RESID 98 (T): HA 4.823 4.823 4.348 0.475 RESID 98 (T): CA 61.053 61.053 62.575 -1.522 RESID 98 (T): CB 69.913 69.913 69.319 0.594 RESID 98 (T): H 8.754 8.754 8.429 0.325 RESID 99 (I): N 125.689 125.689 126.405 -0.716 RESID 99 (I): HA 4.111 4.111 4.456 -0.345 RESID 99 (I): CA 59.369 59.369 58.752 0.617 RESID 99 (I): CB 39.691 39.691 38.267 1.424 RESID 99 (I): H 8.868 8.868 8.005 0.864 RESID 100 (V): N 129.871 129.871 128.071 1.800 RESID 100 (V): HA 4.666 4.666 4.652 0.014 RESID 100 (V): CA 60.867 60.867 61.102 -0.235 RESID 100 (V): CB 29.610 29.610 32.467 -2.857 RESID 100 (V): H 8.818 8.818 8.514 0.304 RESID 101 (V): N 128.299 128.299 127.544 0.755 RESID 101 (V): HA 3.369 3.369 4.344 -0.975 RESID 101 (V): CA 64.327 64.327 60.736 3.591 RESID 101 (V): CB 30.974 30.974 34.195 -3.221 RESID 101 (V): H 8.795 8.795 7.816 0.979 RESID 102 (G): N 115.466 115.466 109.290 6.176 RESID 102 (G): CA 43.680 43.680 44.357 -0.677 RESID 102 (G): H 8.393 8.393 8.238 0.155 RESID 103 (E): N 119.459 119.459 124.685 -5.226 RESID 103 (E): HA 4.955 4.955 4.197 0.758 RESID 103 (E): CA 54.746 54.746 57.924 -3.178 RESID 103 (E): CB 32.201 32.201 30.582 1.619 RESID 103 (E): H 8.386 8.386 8.102 0.284 RESID 104 (L): N 123.881 123.881 110.534 13.347 RESID 104 (L): HA 4.700 4.700 4.660 0.040 RESID 104 (L): CA 52.567 52.567 54.077 -1.510 RESID 104 (L): CB 44.058 44.058 43.638 0.420 RESID 104 (L): H 8.735 8.735 7.213 1.522 N HA C CA CB H RESID 3 (T): -0.794 0.215 ----- -0.246 -0.286 -0.231 RESID 4 (R): -3.656 ----- ----- ----- ----- 0.234 RESID 5 (P): ----- -0.036 ----- 0.190 -0.598 ----- RESID 6 (Y): 2.113 0.017 ----- -1.211 1.243 -0.260 RESID 7 (L): 6.796 ----- ----- ----- 0.052 0.206 RESID 8 (G): ----- ----- ----- 0.927 ----- ----- RESID 9 (F): -0.886 0.441 ----- 0.034 -1.088 -0.345 RESID 10 (R): -3.149 -0.060 ----- -1.350 1.214 -0.336 RESID 11 (V): -0.146 -0.008 ----- -1.615 -1.211 0.236 RESID 12 (A): -6.615 -0.279 ----- -1.178 1.009 0.730 RESID 13 (V): -3.418 -0.057 ----- -1.199 -1.282 -0.066 RESID 14 (G): 1.739 ----- ----- -1.947 ----- 0.249 RESID 15 (R): 0.160 0.300 ----- -0.593 0.358 -0.097 RESID 16 (D): 1.339 -0.034 ----- -1.238 -1.246 0.151 RESID 17 (S): 0.423 -0.101 ----- -0.190 -1.775 0.133 RESID 18 (S): 2.732 0.157 ----- -1.676 -1.035 0.524 RESID 19 (G): 0.809 ----- ----- -0.843 ----- 0.072 RESID 20 (C): 3.446 -0.122 ----- -0.578 -2.517 0.071 RESID 21 (T): 4.470 0.669 ----- -1.414 0.859 0.618 RESID 22 (T): 1.901 -0.164 ----- -1.172 -0.289 0.164 RESID 23 (L): 1.314 -0.273 ----- -1.867 -3.341 0.766 RESID 24 (S): -1.579 0.477 ----- -2.788 0.671 0.516 RESID 25 (I): -3.502 -0.815 ----- 2.419 -3.025 1.053 RESID 26 (Q): 4.193 0.126 ----- -3.548 0.617 0.459 RESID 27 (E): 1.802 ----- ----- -0.305 -0.297 -0.648 RESID 28 (V): ----- -0.124 ----- 0.676 0.549 ----- RESID 29 (T): 8.050 -0.459 ----- -0.003 0.147 -0.466 RESID 30 (Q): 10.955 -0.997 ----- 2.393 -1.581 1.110 RESID 31 (T): 2.651 1.068 ----- -2.193 2.687 -0.120 RESID 32 (Y): 0.807 0.081 ----- -2.774 -2.218 2.004 RESID 33 (T): 1.424 -0.201 ----- -1.153 -2.441 -0.177 RESID 34 (G): 4.972 ----- ----- -1.581 ----- 0.023 RESID 35 (S): -4.124 -0.372 ----- -0.119 -0.465 -0.018 RESID 36 (N): -5.769 0.141 ----- -1.331 -0.615 -0.527 RESID 37 (G): 6.082 ----- ----- -0.685 ----- 0.684 RESID 38 (G): -1.948 ----- ----- -1.274 ----- -0.475 RESID 39 (A): 0.349 -0.271 ----- 0.788 0.071 0.277 RESID 40 (D): -0.622 -0.113 ----- -0.786 -0.870 0.495 RESID 41 (L): 0.857 0.062 ----- -2.854 -2.300 0.751 RESID 42 (M): 0.444 0.054 ----- -0.706 -1.376 0.358 RESID 43 (G): 2.153 ----- ----- -3.102 ----- -0.055 RESID 44 (P): ----- 0.206 ----- -2.898 0.369 ----- RESID 45 (A): -0.793 -0.236 ----- -1.002 -0.236 -0.733 RESID 46 (F): 3.993 -0.259 ----- 0.875 -0.709 0.810 RESID 47 (A): 2.308 0.001 ----- -0.062 -0.896 1.373 RESID 48 (A): -1.687 -0.167 ----- -0.079 -1.505 -0.250 RESID 49 (G): -4.281 ----- ----- -1.419 ----- -0.661 RESID 50 (L): 1.095 -0.735 ----- -1.081 -0.623 -0.216 RESID 51 (R): -4.738 ----- ----- -1.625 -0.190 0.567 RESID 52 (V): 0.893 -0.595 ----- 0.844 -1.354 -0.098 RESID 53 (G): 1.540 ----- ----- -1.381 ----- 0.118 RESID 54 (D): -0.683 0.309 ----- -1.913 -1.037 0.174 RESID 55 (Q): -0.276 -0.060 ----- -1.635 -0.437 1.017 RESID 56 (L): 1.291 0.425 ----- -0.290 0.662 0.177 RESID 57 (V): -0.769 0.114 ----- 0.774 -0.220 1.451 RESID 58 (R): -0.055 1.684 ----- -2.750 5.973 1.189 RESID 59 (F): 6.781 0.386 ----- 0.618 0.165 1.792 RESID 60 (A): 2.163 -0.657 ----- -0.435 -2.515 -0.469 RESID 61 (G): -8.296 ----- ----- -0.900 ----- 1.073 RESID 62 (Y): 3.472 0.565 ----- -1.721 3.188 0.339 RESID 63 (T): 7.531 -0.486 ----- 1.922 -3.348 1.533 RESID 64 (V): -6.119 -0.011 ----- -0.943 -1.935 -0.156 RESID 65 (T): -4.100 0.126 ----- -2.479 -0.242 0.799 RESID 66 (E): -2.009 0.077 ----- -2.738 1.060 -0.394 RESID 67 (L): 6.517 -0.647 ----- 0.005 0.048 0.278 RESID 68 (A): -1.204 -0.015 ----- -0.308 -1.372 0.721 RESID 69 (A): -1.470 -0.164 ----- -0.474 -0.868 -0.918 RESID 70 (F): -0.290 -0.216 ----- 0.041 -1.227 -0.521 RESID 71 (N): -0.266 -0.213 ----- -2.640 -2.621 0.793 RESID 72 (T): 4.978 0.146 ----- 0.118 -1.017 0.533 RESID 73 (V): 0.618 -0.292 ----- -0.111 -0.996 0.383 RESID 74 (V): 0.370 -0.099 ----- -0.655 0.140 -0.037 RESID 75 (A): -2.225 -0.036 ----- -1.040 -1.510 0.291 RESID 76 (R): -0.879 -0.140 ----- 0.112 0.406 0.245 RESID 77 (H): -7.461 0.333 ----- -1.104 0.477 0.186 RESID 78 (V): 2.195 0.262 ----- -0.196 -1.223 0.195 RESID 79 (R): 0.693 ----- ----- -1.319 -3.866 -0.923 RESID 80 (P): ----- -0.516 ----- 0.229 -0.367 ----- RESID 81 (S): 0.475 0.061 ----- 1.174 ----- -0.207 RESID 82 (A): -0.373 -0.081 ----- -0.358 -0.716 0.449 RESID 83 (S): -2.893 0.012 ----- -0.405 -1.988 -0.021 RESID 84 (I): 7.846 ----- ----- -2.838 -1.448 1.262 RESID 85 (P): ----- 0.395 ----- -1.052 -0.774 ----- RESID 86 (V): 1.084 0.644 ----- -1.106 -1.046 1.021 RESID 87 (V): 4.233 0.557 ----- -0.120 -1.072 0.859 RESID 88 (F): -1.368 0.434 ----- -2.316 -2.803 1.006 RESID 89 (S): -1.588 0.091 ----- -2.771 -1.915 1.215 RESID 90 (R): 4.513 0.193 ----- -1.109 1.135 0.401 RESID 91 (D): 5.295 -0.074 ----- -0.882 0.086 0.744 RESID 92 (G): -1.739 ----- ----- -0.441 ----- -0.007 RESID 93 (V): 1.777 0.162 ----- -1.907 -0.952 0.277 RESID 94 (V): 1.889 0.235 ----- 0.488 -2.026 0.095 RESID 95 (M): 0.624 -0.565 ----- -0.641 -0.964 0.583 RESID 96 (S): -5.790 0.438 ----- -1.529 0.354 -0.337 RESID 97 (A): -4.328 0.050 ----- -1.488 0.589 1.004 RESID 98 (T): -0.451 0.475 ----- -1.522 0.594 0.325 RESID 99 (I): -0.716 -0.345 ----- 0.617 1.424 0.864 RESID 100 (V): 1.800 0.014 ----- -0.235 -2.857 0.304 RESID 101 (V): 0.755 -0.975 ----- 3.591 -3.221 0.979 RESID 102 (G): 6.176 ----- ----- -0.677 ----- 0.155 RESID 103 (E): -5.226 0.758 ----- -3.178 1.619 0.284 RESID 104 (L): 13.347 0.040 ----- -1.510 0.420 1.522 DATA CS_STAT_INFO N RMS: 3.909 ppm Count: 97 Average Difference: -0.683 +/- 3.869 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 107 Average Difference: -0.009 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 101 Average Difference: 0.837 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.710 ppm Count: 89 Average Difference: 0.662 +/- 1.585 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 97 Average Difference: -0.329 +/- 0.600 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 118.737 3.874 RESID 2 (L): HA 4.392 4.392 4.730 -0.338 RESID 2 (L): CA 54.332 54.332 55.607 -1.275 RESID 2 (L): CB 41.317 41.317 44.505 -3.188 RESID 2 (L): H 8.535 8.535 8.319 0.216 RESID 3 (T): N 112.475 112.475 114.292 -1.817 RESID 3 (T): HA 4.777 4.777 4.727 0.050 RESID 3 (T): CA 59.259 59.259 59.721 -0.462 RESID 3 (T): CB 70.185 70.185 70.762 -0.577 RESID 3 (T): H 7.903 7.903 8.275 -0.372 RESID 4 (R): N 120.183 120.183 122.265 -2.082 RESID 4 (R): H 8.809 8.809 8.418 0.391 RESID 5 (P): HA 4.372 4.372 4.353 0.019 RESID 5 (P): CA 65.017 65.017 63.257 1.760 RESID 5 (P): CB 31.588 31.588 30.348 1.240 RESID 6 (Y): N 120.727 120.727 123.798 -3.071 RESID 6 (Y): HA 4.634 4.634 4.704 -0.070 RESID 6 (Y): CA 56.076 56.076 57.477 -1.401 RESID 6 (Y): CB 41.054 41.054 41.471 -0.417 RESID 6 (Y): H 7.530 7.530 8.076 -0.546 RESID 7 (L): N 126.575 126.575 122.975 3.600 RESID 7 (L): CB 42.407 42.407 43.077 -0.670 RESID 7 (L): H 8.500 8.500 8.029 0.471 RESID 8 (G): CA 45.707 45.707 44.996 0.711 RESID 9 (F): N 114.612 114.612 116.541 -1.929 RESID 9 (F): HA 5.358 5.358 4.849 0.509 RESID 9 (F): CA 55.262 55.262 55.171 0.091 RESID 9 (F): CB 39.454 39.454 40.815 -1.361 RESID 9 (F): H 7.102 7.102 7.552 -0.450 RESID 10 (R): N 117.800 117.800 120.291 -2.491 RESID 10 (R): HA 4.671 4.671 4.472 0.199 RESID 10 (R): CA 53.399 53.399 54.780 -1.381 RESID 10 (R): CB 33.815 33.815 32.599 1.216 RESID 10 (R): H 8.206 8.206 8.528 -0.322 RESID 11 (V): N 117.216 117.216 115.469 1.747 RESID 11 (V): HA 5.167 5.167 5.220 -0.053 RESID 11 (V): CA 58.190 58.190 59.990 -1.800 RESID 11 (V): CB 33.875 33.875 35.558 -1.683 RESID 11 (V): H 8.601 8.601 8.155 0.446 RESID 12 (A): N 123.025 123.025 128.529 -5.504 RESID 12 (A): HA 4.580 4.580 4.800 -0.220 RESID 12 (A): CA 49.543 49.543 50.897 -1.354 RESID 12 (A): CB 21.782 21.782 20.667 1.115 RESID 12 (A): H 8.861 8.861 8.122 0.739 RESID 13 (V): N 121.395 121.395 122.810 -1.415 RESID 13 (V): HA 4.551 4.551 4.004 0.547 RESID 13 (V): CA 61.283 61.283 62.411 -1.128 RESID 13 (V): CB 31.694 31.694 32.417 -0.723 RESID 13 (V): H 8.585 8.585 8.722 -0.137 RESID 14 (G): N 117.546 117.546 115.603 1.943 RESID 14 (G): CA 43.384 43.384 45.366 -1.982 RESID 14 (G): H 8.789 8.789 8.341 0.448 RESID 15 (R): N 120.075 120.075 119.295 0.780 RESID 15 (R): HA 5.110 5.110 4.860 0.250 RESID 15 (R): CA 53.893 53.893 54.776 -0.883 RESID 15 (R): CB 32.756 32.756 32.356 0.400 RESID 15 (R): H 8.299 8.299 8.359 -0.060 RESID 16 (D): N 123.872 123.872 121.223 2.649 RESID 16 (D): HA 4.745 4.745 4.859 -0.114 RESID 16 (D): CA 51.371 51.371 52.952 -1.581 RESID 16 (D): CB 40.752 40.752 41.737 -0.986 RESID 16 (D): H 8.619 8.619 8.367 0.252 RESID 17 (S): N 114.309 114.309 114.181 0.128 RESID 17 (S): HA 4.196 4.196 4.306 -0.110 RESID 17 (S): CA 59.950 59.950 60.282 -0.332 RESID 17 (S): CB 61.825 61.825 63.581 -1.756 RESID 17 (S): H 8.624 8.624 8.137 0.487 RESID 18 (S): N 117.903 117.903 114.880 3.023 RESID 18 (S): HA 4.597 4.597 4.531 0.066 RESID 18 (S): CA 57.732 57.732 59.981 -2.249 RESID 18 (S): CB 63.470 63.470 63.782 -0.312 RESID 18 (S): H 8.385 8.385 8.065 0.320 RESID 19 (G): N 109.883 109.883 108.915 0.968 RESID 19 (G): CA 44.171 44.171 44.805 -0.634 RESID 19 (G): H 8.214 8.214 8.081 0.133 RESID 20 (C): N 122.167 122.167 119.091 3.076 RESID 20 (C): HA 4.488 4.488 4.607 -0.119 RESID 20 (C): CA 58.037 58.037 57.949 0.088 RESID 20 (C): CB 26.685 26.685 30.021 -3.336 RESID 20 (C): H 8.286 8.286 8.117 0.169 RESID 21 (T): N 119.387 119.387 115.077 4.310 RESID 21 (T): HA 4.764 4.764 3.959 0.805 RESID 21 (T): CA 61.953 61.953 63.681 -1.728 RESID 21 (T): CB 68.795 68.795 67.035 1.760 RESID 21 (T): H 8.626 8.626 8.084 0.542 RESID 22 (T): N 116.611 116.611 115.104 1.507 RESID 22 (T): HA 4.513 4.513 4.668 -0.155 RESID 22 (T): CA 58.918 58.918 60.256 -1.338 RESID 22 (T): CB 71.128 71.128 70.683 0.445 RESID 22 (T): H 8.343 8.343 7.933 0.410 RESID 23 (L): N 122.893 122.893 125.195 -2.302 RESID 23 (L): HA 4.932 4.932 4.887 0.045 RESID 23 (L): CA 52.487 52.487 54.205 -1.718 RESID 23 (L): CB 42.265 42.265 43.922 -1.657 RESID 23 (L): H 9.157 9.157 8.634 0.523 RESID 24 (S): N 116.771 116.771 114.008 2.763 RESID 24 (S): HA 5.173 5.173 4.669 0.504 RESID 24 (S): CA 55.247 55.247 56.872 -1.625 RESID 24 (S): CB 64.841 64.841 65.267 -0.426 RESID 24 (S): H 8.656 8.656 7.835 0.821 RESID 25 (I): N 122.747 122.747 123.834 -1.087 RESID 25 (I): HA 4.031 4.031 4.598 -0.567 RESID 25 (I): CA 61.270 61.270 61.087 0.183 RESID 25 (I): CB 34.649 34.649 38.349 -3.700 RESID 25 (I): H 9.023 9.023 8.015 1.008 RESID 26 (Q): N 129.779 129.779 125.874 3.905 RESID 26 (Q): HA 4.429 4.429 4.394 0.035 RESID 26 (Q): CA 54.587 54.587 56.868 -2.281 RESID 26 (Q): CB 30.276 30.276 30.396 -0.120 RESID 26 (Q): H 9.093 9.093 8.469 0.624 RESID 27 (E): N 118.722 118.722 117.712 1.010 RESID 27 (E): CA 54.964 54.964 54.925 0.039 RESID 27 (E): CB 33.022 33.022 33.046 -0.024 RESID 27 (E): H 7.479 7.479 8.018 -0.539 RESID 28 (V): HA 4.443 4.443 4.359 0.084 RESID 28 (V): CA 61.155 61.155 61.978 -0.823 RESID 28 (V): CB 33.680 33.680 32.716 0.964 RESID 29 (T): N 124.459 124.459 119.357 5.102 RESID 29 (T): HA 4.183 4.183 4.385 -0.202 RESID 29 (T): CA 62.474 62.474 61.826 0.648 RESID 29 (T): CB 68.811 68.811 68.986 -0.175 RESID 29 (T): H 8.009 8.009 8.534 -0.525 RESID 30 (Q): N 130.053 130.053 119.829 10.224 RESID 30 (Q): HA 3.522 3.522 4.416 -0.894 RESID 30 (Q): CA 58.886 58.886 57.406 1.480 RESID 30 (Q): CB 27.305 27.305 28.759 -1.454 RESID 30 (Q): H 9.321 9.321 8.662 0.659 RESID 31 (T): N 111.234 111.234 107.173 4.061 RESID 31 (T): HA 5.509 5.509 4.552 0.957 RESID 31 (T): CA 58.798 58.798 61.140 -2.342 RESID 31 (T): CB 71.374 71.374 69.389 1.985 RESID 31 (T): H 7.630 7.630 7.890 -0.260 RESID 32 (Y): N 121.998 121.998 120.616 1.382 RESID 32 (Y): HA 4.803 4.803 4.783 0.020 RESID 32 (Y): CA 54.799 54.799 57.689 -2.890 RESID 32 (Y): CB 39.718 39.718 42.427 -2.709 RESID 32 (Y): H 9.359 9.359 7.521 1.838 RESID 33 (T): N 114.039 114.039 115.917 -1.878 RESID 33 (T): HA 4.390 4.390 4.643 -0.253 RESID 33 (T): CA 59.896 59.896 61.207 -1.311 RESID 33 (T): CB 69.135 69.135 72.103 -2.968 RESID 33 (T): H 7.985 7.985 7.934 0.051 RESID 34 (G): N 113.445 113.445 108.574 4.871 RESID 34 (G): CA 44.072 44.072 45.702 -1.630 RESID 34 (G): H 8.698 8.698 8.411 0.287 RESID 35 (S): N 113.837 113.837 116.267 -2.430 RESID 35 (S): HA 4.264 4.264 4.623 -0.359 RESID 35 (S): CA 57.651 57.651 57.140 0.511 RESID 35 (S): CB 63.056 63.056 64.477 -1.421 RESID 35 (S): H 8.039 8.039 7.953 0.086 RESID 36 (N): N 119.749 119.749 121.841 -2.092 RESID 36 (N): HA 4.584 4.584 4.410 0.174 RESID 36 (N): CA 52.781 52.781 54.097 -1.316 RESID 36 (N): CB 37.186 37.186 37.940 -0.754 RESID 36 (N): H 8.767 8.767 9.025 -0.258 RESID 37 (G): N 110.628 110.628 103.165 7.463 RESID 37 (G): CA 44.585 44.585 45.330 -0.744 RESID 37 (G): H 8.496 8.496 7.769 0.727 RESID 38 (G): N 108.654 108.654 109.441 -0.787 RESID 38 (G): CA 44.100 44.100 44.987 -0.887 RESID 38 (G): H 7.955 7.955 8.073 -0.118 RESID 39 (A): N 123.326 123.326 124.001 -0.675 RESID 39 (A): HA 4.211 4.211 4.304 -0.093 RESID 39 (A): CA 50.838 50.838 51.729 -0.891 RESID 39 (A): CB 18.729 18.729 20.882 -2.153 RESID 39 (A): H 8.028 8.028 7.615 0.413 RESID 40 (D): N 119.573 119.573 120.853 -1.280 RESID 40 (D): HA 4.387 4.387 4.515 -0.128 RESID 40 (D): CA 53.994 53.994 53.652 0.342 RESID 40 (D): CB 39.627 39.627 40.588 -0.961 RESID 40 (D): H 8.261 8.261 8.158 0.103 RESID 41 (L): N 123.899 123.899 122.854 1.045 RESID 41 (L): HA 4.442 4.442 4.460 -0.018 RESID 41 (L): CA 52.221 52.221 54.561 -2.340 RESID 41 (L): CB 43.009 43.009 45.655 -2.646 RESID 41 (L): H 8.663 8.663 8.095 0.568 RESID 42 (M): N 119.684 119.684 118.125 1.559 RESID 42 (M): HA 4.730 4.730 4.716 0.014 RESID 42 (M): CA 54.695 54.695 54.848 -0.153 RESID 42 (M): CB 32.194 32.194 33.161 -0.967 RESID 42 (M): H 8.553 8.553 8.180 0.373 RESID 43 (G): N 113.052 113.052 112.891 0.161 RESID 43 (G): CA 43.378 43.378 46.302 -2.924 RESID 43 (G): H 8.618 8.618 8.649 -0.031 RESID 44 (P): HA 4.720 4.720 4.408 0.312 RESID 44 (P): CA 61.231 61.231 65.097 -3.866 RESID 44 (P): CB 31.953 31.953 31.487 0.466 RESID 45 (A): N 120.693 120.693 121.987 -1.294 RESID 45 (A): HA 3.984 3.984 4.109 -0.125 RESID 45 (A): CA 53.804 53.804 55.016 -1.212 RESID 45 (A): CB 17.967 17.967 17.967 -0.000 RESID 45 (A): H 7.524 7.524 8.516 -0.992 RESID 46 (F): N 122.306 122.306 118.376 3.930 RESID 46 (F): HA 3.962 3.962 4.157 -0.195 RESID 46 (F): CA 60.326 60.326 59.833 0.493 RESID 46 (F): CB 38.620 38.620 39.035 -0.415 RESID 46 (F): H 8.603 8.603 8.159 0.444 RESID 47 (A): N 123.253 123.253 121.156 2.097 RESID 47 (A): HA 4.088 4.088 4.048 0.040 RESID 47 (A): CA 53.951 53.951 54.173 -0.222 RESID 47 (A): CB 17.647 17.647 18.277 -0.630 RESID 47 (A): H 9.199 9.199 7.556 1.643 RESID 48 (A): N 117.571 117.571 119.655 -2.084 RESID 48 (A): HA 4.303 4.303 4.211 0.092 RESID 48 (A): CA 51.687 51.687 52.050 -0.363 RESID 48 (A): CB 18.772 18.772 19.792 -1.020 RESID 48 (A): H 7.262 7.262 7.471 -0.209 RESID 49 (G): N 103.229 103.229 107.626 -4.397 RESID 49 (G): CA 43.619 43.619 44.835 -1.216 RESID 49 (G): H 7.461 7.461 7.821 -0.360 RESID 50 (L): N 120.470 120.470 121.884 -1.414 RESID 50 (L): HA 3.518 3.518 4.235 -0.717 RESID 50 (L): CA 54.412 54.412 56.045 -1.633 RESID 50 (L): CB 40.955 40.955 41.212 -0.257 RESID 50 (L): H 7.224 7.224 7.745 -0.521 RESID 51 (R): N 119.645 119.645 123.734 -4.089 RESID 51 (R): CA 52.491 52.491 54.523 -2.031 RESID 51 (R): CB 33.816 33.816 34.248 -0.432 RESID 51 (R): H 8.678 8.678 8.117 0.561 RESID 52 (V): N 119.995 119.995 118.502 1.493 RESID 52 (V): HA 3.223 3.223 3.871 -0.648 RESID 52 (V): CA 64.218 64.218 62.505 1.714 RESID 52 (V): CB 30.149 30.149 31.217 -1.068 RESID 52 (V): H 8.482 8.482 8.256 0.226 RESID 53 (G): N 117.052 117.052 116.626 0.426 RESID 53 (G): CA 43.425 43.425 44.956 -1.531 RESID 53 (G): H 9.122 9.122 8.831 0.291 RESID 54 (D): N 124.203 124.203 124.606 -0.403 RESID 54 (D): HA 4.833 4.833 4.638 0.195 RESID 54 (D): CA 54.734 54.734 55.524 -0.790 RESID 54 (D): CB 40.279 40.279 41.718 -1.439 RESID 54 (D): H 7.848 7.848 8.050 -0.202 RESID 55 (Q): N 121.703 121.703 118.791 2.912 RESID 55 (Q): HA 4.867 4.867 4.484 0.383 RESID 55 (Q): CA 53.526 53.526 54.603 -1.077 RESID 55 (Q): CB 29.032 29.032 30.756 -1.724 RESID 55 (Q): H 9.158 9.158 7.873 1.285 RESID 56 (L): N 124.733 124.733 121.930 2.803 RESID 56 (L): HA 4.187 4.187 3.716 0.471 RESID 56 (L): CA 55.195 55.195 54.743 0.452 RESID 56 (L): CB 42.013 42.013 41.818 0.195 RESID 56 (L): H 8.770 8.770 8.299 0.471 RESID 57 (V): N 123.383 123.383 123.382 0.001 RESID 57 (V): HA 4.308 4.308 4.269 0.039 RESID 57 (V): CA 63.143 63.143 62.355 0.788 RESID 57 (V): CB 32.635 32.635 33.669 -1.034 RESID 57 (V): H 8.889 8.889 7.688 1.201 RESID 58 (R): N 118.094 118.094 117.927 0.167 RESID 58 (R): HA 5.338 5.338 3.885 1.453 RESID 58 (R): CA 54.212 54.212 57.261 -3.049 RESID 58 (R): CB 34.613 34.613 28.946 5.667 RESID 58 (R): H 8.531 8.531 7.741 0.790 RESID 59 (F): N 123.332 123.332 115.721 7.611 RESID 59 (F): HA 4.935 4.935 4.667 0.268 RESID 59 (F): CA 56.856 56.856 55.453 1.403 RESID 59 (F): CB 42.971 42.971 41.292 1.679 RESID 59 (F): H 9.295 9.295 7.559 1.736 RESID 60 (A): N 127.537 127.537 125.668 1.869 RESID 60 (A): HA 3.587 3.587 4.383 -0.796 RESID 60 (A): CA 52.374 52.374 53.030 -0.656 RESID 60 (A): CB 15.473 15.473 17.585 -2.112 RESID 60 (A): H 8.356 8.356 8.812 -0.456 RESID 61 (G): N 103.058 103.058 112.775 -9.717 RESID 61 (G): CA 43.787 43.787 44.716 -0.929 RESID 61 (G): H 9.178 9.178 7.904 1.274 RESID 62 (Y): N 120.218 120.218 117.290 2.928 RESID 62 (Y): HA 4.630 4.630 4.173 0.457 RESID 62 (Y): CA 56.577 56.577 58.260 -1.683 RESID 62 (Y): CB 38.892 38.892 35.341 3.551 RESID 62 (Y): H 7.888 7.888 7.644 0.244 RESID 63 (T): N 120.933 120.933 112.827 8.106 RESID 63 (T): HA 4.479 4.479 5.027 -0.548 RESID 63 (T): CA 62.851 62.851 60.564 2.287 RESID 63 (T): CB 67.848 67.848 71.686 -3.838 RESID 63 (T): H 9.108 9.108 7.662 1.446 RESID 64 (V): N 121.039 121.039 122.615 -1.576 RESID 64 (V): HA 4.599 4.599 4.595 0.004 RESID 64 (V): CA 58.867 58.867 61.171 -2.304 RESID 64 (V): CB 33.004 33.004 35.215 -2.211 RESID 64 (V): H 7.782 7.782 8.358 -0.576 RESID 65 (T): N 114.373 114.373 117.332 -2.959 RESID 65 (T): HA 4.452 4.452 4.497 -0.045 RESID 65 (T): CA 60.536 60.536 62.664 -2.128 RESID 65 (T): CB 69.037 69.037 69.578 -0.541 RESID 65 (T): H 9.053 9.053 8.398 0.655 RESID 66 (E): N 115.766 115.766 118.883 -3.117 RESID 66 (E): HA 4.563 4.563 4.447 0.116 RESID 66 (E): CA 53.387 53.387 55.860 -2.473 RESID 66 (E): CB 31.565 31.565 30.692 0.873 RESID 66 (E): H 7.345 7.345 7.952 -0.607 RESID 67 (L): N 124.674 124.674 117.431 7.243 RESID 67 (L): HA 3.934 3.934 4.321 -0.387 RESID 67 (L): CA 57.535 57.535 57.624 -0.089 RESID 67 (L): CB 41.053 41.053 40.912 0.141 RESID 67 (L): H 8.906 8.906 8.441 0.465 RESID 68 (A): N 120.493 120.493 121.604 -1.111 RESID 68 (A): HA 4.136 4.136 4.123 0.013 RESID 68 (A): CA 54.674 54.674 55.001 -0.327 RESID 68 (A): CB 16.521 16.521 17.665 -1.144 RESID 68 (A): H 9.022 9.022 8.459 0.563 RESID 69 (A): N 119.695 119.695 121.585 -1.890 RESID 69 (A): HA 4.162 4.162 4.226 -0.064 RESID 69 (A): CA 54.020 54.020 54.889 -0.869 RESID 69 (A): CB 17.663 17.663 18.381 -0.718 RESID 69 (A): H 7.258 7.258 7.806 -0.548 RESID 70 (F): N 119.274 119.274 118.106 1.168 RESID 70 (F): HA 3.959 3.959 4.265 -0.306 RESID 70 (F): CA 60.960 60.960 60.568 0.392 RESID 70 (F): CB 38.432 38.432 40.223 -1.791 RESID 70 (F): H 7.769 7.769 7.793 -0.024 RESID 71 (N): N 117.363 117.363 119.109 -1.746 RESID 71 (N): HA 4.102 4.102 4.297 -0.195 RESID 71 (N): CA 54.697 54.697 56.124 -1.427 RESID 71 (N): CB 36.073 36.073 38.534 -2.461 RESID 71 (N): H 8.801 8.801 8.463 0.338 RESID 72 (T): N 119.746 119.746 115.866 3.880 RESID 72 (T): HA 4.220 4.220 4.134 0.086 RESID 72 (T): CA 65.927 65.927 65.813 0.114 RESID 72 (T): CB 67.600 67.600 68.941 -1.341 RESID 72 (T): H 8.109 8.109 8.235 -0.126 RESID 73 (V): N 123.156 123.156 119.248 3.908 RESID 73 (V): HA 3.455 3.455 3.927 -0.472 RESID 73 (V): CA 66.156 66.156 66.126 0.030 RESID 73 (V): CB 30.336 30.336 31.447 -1.111 RESID 73 (V): H 7.744 7.744 7.458 0.286 RESID 74 (V): N 120.420 120.420 120.392 0.028 RESID 74 (V): HA 3.366 3.366 3.674 -0.308 RESID 74 (V): CA 65.598 65.598 64.495 1.103 RESID 74 (V): CB 30.485 30.485 30.933 -0.448 RESID 74 (V): H 8.154 8.154 7.649 0.505 RESID 75 (A): N 120.206 120.206 122.494 -2.288 RESID 75 (A): HA 3.995 3.995 4.001 -0.006 RESID 75 (A): CA 53.999 53.999 55.191 -1.192 RESID 75 (A): CB 16.964 16.964 18.363 -1.399 RESID 75 (A): H 7.788 7.788 7.794 -0.006 RESID 76 (R): N 114.701 114.701 116.152 -1.451 RESID 76 (R): HA 4.085 4.085 4.252 -0.167 RESID 76 (R): CA 56.982 56.982 57.339 -0.357 RESID 76 (R): CB 30.684 30.684 30.160 0.524 RESID 76 (R): H 7.705 7.705 7.624 0.081 RESID 77 (H): N 112.695 112.695 118.226 -5.531 RESID 77 (H): HA 4.810 4.810 4.523 0.287 RESID 77 (H): CA 56.161 56.161 57.310 -1.149 RESID 77 (H): CB 31.033 31.033 30.329 0.704 RESID 77 (H): H 8.123 8.123 7.649 0.473 RESID 78 (V): N 119.219 119.219 121.334 -2.115 RESID 78 (V): HA 3.893 3.893 3.750 0.143 RESID 78 (V): CA 63.565 63.565 64.460 -0.895 RESID 78 (V): CB 29.128 29.128 29.716 -0.588 RESID 78 (V): H 8.034 8.034 8.003 0.031 RESID 79 (R): N 126.908 126.908 126.022 0.886 RESID 79 (R): CA 51.361 51.361 52.533 -1.172 RESID 79 (R): CB 30.191 30.191 33.456 -3.265 RESID 79 (R): H 7.023 7.023 8.085 -1.062 RESID 80 (P): HA 4.025 4.025 4.468 -0.443 RESID 80 (P): CA 63.570 63.570 63.558 0.012 RESID 80 (P): CB 31.212 31.212 31.359 -0.147 RESID 81 (S): N 115.039 115.039 117.043 -2.004 RESID 81 (S): HA 4.047 4.047 3.988 0.059 RESID 81 (S): CA 60.713 60.713 59.072 1.641 RESID 81 (S): H 8.210 8.210 8.452 -0.242 RESID 82 (A): N 123.546 123.546 123.696 -0.150 RESID 82 (A): HA 4.346 4.346 4.418 -0.072 RESID 82 (A): CA 51.506 51.506 51.271 0.235 RESID 82 (A): CB 19.095 19.095 19.298 -0.203 RESID 82 (A): H 7.770 7.770 7.303 0.467 RESID 83 (S): N 116.753 116.753 119.740 -2.987 RESID 83 (S): HA 5.129 5.129 4.810 0.319 RESID 83 (S): CA 56.582 56.582 57.812 -1.230 RESID 83 (S): CB 62.554 62.554 64.101 -1.547 RESID 83 (S): H 8.524 8.524 8.440 0.084 RESID 84 (I): N 126.985 126.985 124.415 2.570 RESID 84 (I): CA 54.786 54.786 57.508 -2.721 RESID 84 (I): CB 38.424 38.424 41.138 -2.714 RESID 84 (I): H 9.599 9.599 8.527 1.072 RESID 85 (P): HA 4.945 4.945 4.473 0.472 RESID 85 (P): CA 61.554 61.554 62.522 -0.968 RESID 85 (P): CB 31.427 31.427 31.428 -0.001 RESID 86 (V): N 123.811 123.811 125.165 -1.354 RESID 86 (V): HA 4.849 4.849 4.291 0.558 RESID 86 (V): CA 59.773 59.773 60.915 -1.142 RESID 86 (V): CB 34.644 34.644 35.153 -0.509 RESID 86 (V): H 9.033 9.033 7.902 1.131 RESID 87 (V): N 127.839 127.839 123.116 4.723 RESID 87 (V): HA 4.972 4.972 4.332 0.640 RESID 87 (V): CA 60.693 60.693 62.504 -1.811 RESID 87 (V): CB 32.418 32.418 32.447 -0.029 RESID 87 (V): H 9.132 9.132 8.541 0.591 RESID 88 (F): N 127.301 127.301 127.766 -0.465 RESID 88 (F): HA 5.618 5.618 5.217 0.401 RESID 88 (F): CA 54.211 54.211 56.117 -1.907 RESID 88 (F): CB 41.002 41.002 43.550 -2.547 RESID 88 (F): H 9.248 9.248 8.268 0.980 RESID 89 (S): N 113.734 113.734 114.687 -0.953 RESID 89 (S): HA 5.336 5.336 5.187 0.149 RESID 89 (S): CA 54.452 54.452 56.774 -2.322 RESID 89 (S): CB 64.474 64.474 65.877 -1.403 RESID 89 (S): H 9.689 9.689 8.072 1.617 RESID 90 (R): N 128.114 128.114 123.968 4.146 RESID 90 (R): HA 4.747 4.747 4.596 0.151 RESID 90 (R): CA 54.122 54.122 55.592 -1.470 RESID 90 (R): CB 32.336 32.336 31.672 0.664 RESID 90 (R): H 8.561 8.561 8.124 0.437 RESID 91 (D): N 129.790 129.790 123.803 5.987 RESID 91 (D): HA 4.269 4.269 4.313 -0.044 RESID 91 (D): CA 54.501 54.501 55.683 -1.182 RESID 91 (D): CB 39.081 39.081 39.382 -0.301 RESID 91 (D): H 9.461 9.461 8.946 0.515 RESID 92 (G): N 102.404 102.404 103.041 -0.637 RESID 92 (G): CA 44.305 44.305 44.834 -0.529 RESID 92 (G): H 8.391 8.391 8.210 0.181 RESID 93 (V): N 123.090 123.090 122.019 1.071 RESID 93 (V): HA 4.002 4.002 3.883 0.119 RESID 93 (V): CA 61.266 61.266 63.454 -2.188 RESID 93 (V): CB 31.818 31.818 32.598 -0.780 RESID 93 (V): H 7.682 7.682 7.368 0.314 RESID 94 (V): N 128.414 128.414 126.332 2.082 RESID 94 (V): HA 4.134 4.134 3.810 0.324 RESID 94 (V): CA 62.340 62.340 61.259 1.081 RESID 94 (V): CB 30.116 30.116 32.086 -1.970 RESID 94 (V): H 8.400 8.400 8.278 0.122 RESID 95 (M): N 129.196 129.196 128.669 0.527 RESID 95 (M): HA 4.352 4.352 4.906 -0.554 RESID 95 (M): CA 53.674 53.674 54.392 -0.718 RESID 95 (M): CB 36.104 36.104 37.177 -1.073 RESID 95 (M): H 9.100 9.100 8.451 0.649 RESID 96 (S): N 111.540 111.540 116.557 -5.017 RESID 96 (S): HA 5.469 5.469 4.998 0.471 RESID 96 (S): CA 55.830 55.830 57.483 -1.653 RESID 96 (S): CB 65.471 65.471 65.506 -0.035 RESID 96 (S): H 8.004 8.004 8.317 -0.313 RESID 97 (A): N 124.079 124.079 128.032 -3.953 RESID 97 (A): HA 4.788 4.788 4.650 0.138 RESID 97 (A): CA 50.399 50.399 51.875 -1.476 RESID 97 (A): CB 22.544 22.544 21.956 0.588 RESID 97 (A): H 9.145 9.145 8.137 1.008 RESID 98 (T): N 117.342 117.342 117.871 -0.529 RESID 98 (T): HA 4.823 4.823 4.295 0.528 RESID 98 (T): CA 61.053 61.053 62.873 -1.820 RESID 98 (T): CB 69.913 69.913 68.971 0.942 RESID 98 (T): H 8.754 8.754 8.333 0.421 RESID 99 (I): N 125.689 125.689 128.850 -3.161 RESID 99 (I): HA 4.111 4.111 4.305 -0.194 RESID 99 (I): CA 59.369 59.369 60.602 -1.233 RESID 99 (I): CB 39.691 39.691 40.441 -0.750 RESID 99 (I): H 8.868 8.868 8.077 0.791 RESID 100 (V): N 129.871 129.871 127.928 1.943 RESID 100 (V): HA 4.666 4.666 4.430 0.236 RESID 100 (V): CA 60.867 60.867 61.136 -0.269 RESID 100 (V): CB 29.610 29.610 33.374 -3.764 RESID 100 (V): H 8.818 8.818 8.574 0.244 RESID 101 (V): N 128.299 128.299 130.212 -1.913 RESID 101 (V): HA 3.369 3.369 4.338 -0.969 RESID 101 (V): CA 64.327 64.327 61.244 3.083 RESID 101 (V): CB 30.974 30.974 32.315 -1.341 RESID 101 (V): H 8.795 8.795 7.973 0.822 RESID 102 (G): N 115.466 115.466 114.125 1.341 RESID 102 (G): CA 43.680 43.680 44.138 -0.458 RESID 102 (G): H 8.393 8.393 8.478 -0.085 RESID 103 (E): N 119.459 119.459 127.082 -7.623 RESID 103 (E): HA 4.955 4.955 4.206 0.749 RESID 103 (E): CA 54.746 54.746 58.740 -3.994 RESID 103 (E): CB 32.201 32.201 30.124 2.077 RESID 103 (E): H 8.386 8.386 8.121 0.265 RESID 104 (L): N 123.881 123.881 119.543 4.338 RESID 104 (L): HA 4.700 4.700 4.557 0.143 RESID 104 (L): CA 52.567 52.567 54.243 -1.676 RESID 104 (L): CB 44.058 44.058 39.843 4.215 RESID 104 (L): H 8.735 8.735 7.856 0.879 N HA C CA CB H RESID 3 (T): -1.817 0.050 ----- -0.462 -0.577 -0.372 RESID 4 (R): -2.082 ----- ----- ----- ----- 0.391 RESID 5 (P): ----- 0.019 ----- 1.760 1.240 ----- RESID 6 (Y): -3.071 -0.070 ----- -1.401 -0.417 -0.546 RESID 7 (L): 3.600 ----- ----- ----- -0.670 0.471 RESID 8 (G): ----- ----- ----- 0.711 ----- ----- RESID 9 (F): -1.929 0.509 ----- 0.091 -1.361 -0.450 RESID 10 (R): -2.491 0.199 ----- -1.381 1.216 -0.322 RESID 11 (V): 1.747 -0.053 ----- -1.800 -1.683 0.446 RESID 12 (A): -5.504 -0.220 ----- -1.354 1.115 0.739 RESID 13 (V): -1.415 0.547 ----- -1.128 -0.723 -0.137 RESID 14 (G): 1.943 ----- ----- -1.982 ----- 0.448 RESID 15 (R): 0.780 0.250 ----- -0.883 0.400 -0.060 RESID 16 (D): 2.649 -0.114 ----- -1.581 -0.986 0.252 RESID 17 (S): 0.128 -0.110 ----- -0.332 -1.756 0.487 RESID 18 (S): 3.023 0.066 ----- -2.249 -0.312 0.320 RESID 19 (G): 0.968 ----- ----- -0.634 ----- 0.133 RESID 20 (C): 3.076 -0.119 ----- 0.088 -3.336 0.169 RESID 21 (T): 4.310 0.805 ----- -1.728 1.760 0.542 RESID 22 (T): 1.507 -0.155 ----- -1.338 0.445 0.410 RESID 23 (L): -2.302 0.045 ----- -1.718 -1.657 0.523 RESID 24 (S): 2.763 0.504 ----- -1.625 -0.426 0.821 RESID 25 (I): -1.087 -0.567 ----- 0.183 -3.700 1.008 RESID 26 (Q): 3.905 0.035 ----- -2.281 -0.120 0.624 RESID 27 (E): 1.010 ----- ----- 0.039 -0.024 -0.539 RESID 28 (V): ----- 0.084 ----- -0.823 0.964 ----- RESID 29 (T): 5.102 -0.202 ----- 0.648 -0.175 -0.525 RESID 30 (Q): 10.224 -0.894 ----- 1.480 -1.454 0.659 RESID 31 (T): 4.061 0.957 ----- -2.342 1.985 -0.260 RESID 32 (Y): 1.382 0.020 ----- -2.890 -2.709 1.838 RESID 33 (T): -1.878 -0.253 ----- -1.311 -2.968 0.051 RESID 34 (G): 4.871 ----- ----- -1.630 ----- 0.287 RESID 35 (S): -2.430 -0.359 ----- 0.511 -1.421 0.086 RESID 36 (N): -2.092 0.174 ----- -1.316 -0.754 -0.258 RESID 37 (G): 7.463 ----- ----- -0.744 ----- 0.727 RESID 38 (G): -0.787 ----- ----- -0.887 ----- -0.118 RESID 39 (A): -0.675 -0.093 ----- -0.891 -2.153 0.413 RESID 40 (D): -1.280 -0.128 ----- 0.342 -0.961 0.103 RESID 41 (L): 1.045 -0.018 ----- -2.340 -2.646 0.568 RESID 42 (M): 1.559 0.014 ----- -0.153 -0.967 0.373 RESID 43 (G): 0.161 ----- ----- -2.924 ----- -0.031 RESID 44 (P): ----- 0.312 ----- -3.866 0.466 ----- RESID 45 (A): -1.294 -0.125 ----- -1.212 -0.000 -0.992 RESID 46 (F): 3.930 -0.195 ----- 0.493 -0.415 0.444 RESID 47 (A): 2.097 0.040 ----- -0.222 -0.630 1.643 RESID 48 (A): -2.084 0.092 ----- -0.363 -1.020 -0.209 RESID 49 (G): -4.397 ----- ----- -1.216 ----- -0.360 RESID 50 (L): -1.414 -0.717 ----- -1.633 -0.257 -0.521 RESID 51 (R): -4.089 ----- ----- -2.031 -0.432 0.561 RESID 52 (V): 1.493 -0.648 ----- 1.714 -1.068 0.226 RESID 53 (G): 0.426 ----- ----- -1.531 ----- 0.291 RESID 54 (D): -0.403 0.195 ----- -0.790 -1.439 -0.202 RESID 55 (Q): 2.912 0.383 ----- -1.077 -1.724 1.285 RESID 56 (L): 2.803 0.471 ----- 0.452 0.195 0.471 RESID 57 (V): 0.001 0.039 ----- 0.788 -1.034 1.201 RESID 58 (R): 0.167 1.453 ----- -3.049 5.667 0.790 RESID 59 (F): 7.611 0.268 ----- 1.403 1.679 1.736 RESID 60 (A): 1.869 -0.796 ----- -0.656 -2.112 -0.456 RESID 61 (G): -9.717 ----- ----- -0.929 ----- 1.274 RESID 62 (Y): 2.928 0.457 ----- -1.683 3.551 0.244 RESID 63 (T): 8.106 -0.548 ----- 2.287 -3.838 1.446 RESID 64 (V): -1.576 0.004 ----- -2.304 -2.211 -0.576 RESID 65 (T): -2.959 -0.045 ----- -2.128 -0.541 0.655 RESID 66 (E): -3.117 0.116 ----- -2.473 0.873 -0.607 RESID 67 (L): 7.243 -0.387 ----- -0.089 0.141 0.465 RESID 68 (A): -1.111 0.013 ----- -0.327 -1.144 0.563 RESID 69 (A): -1.890 -0.064 ----- -0.869 -0.718 -0.548 RESID 70 (F): 1.168 -0.306 ----- 0.392 -1.791 -0.024 RESID 71 (N): -1.746 -0.195 ----- -1.427 -2.461 0.338 RESID 72 (T): 3.880 0.086 ----- 0.114 -1.341 -0.126 RESID 73 (V): 3.908 -0.472 ----- 0.030 -1.111 0.286 RESID 74 (V): 0.028 -0.308 ----- 1.103 -0.448 0.505 RESID 75 (A): -2.288 -0.006 ----- -1.192 -1.399 -0.006 RESID 76 (R): -1.451 -0.167 ----- -0.357 0.524 0.081 RESID 77 (H): -5.531 0.287 ----- -1.149 0.704 0.473 RESID 78 (V): -2.115 0.143 ----- -0.895 -0.588 0.031 RESID 79 (R): 0.886 ----- ----- -1.172 -3.265 -1.062 RESID 80 (P): ----- -0.443 ----- 0.012 -0.147 ----- RESID 81 (S): -2.004 0.059 ----- 1.641 ----- -0.242 RESID 82 (A): -0.150 -0.072 ----- 0.235 -0.203 0.467 RESID 83 (S): -2.987 0.319 ----- -1.230 -1.547 0.084 RESID 84 (I): 2.570 ----- ----- -2.721 -2.714 1.072 RESID 85 (P): ----- 0.472 ----- -0.968 -0.001 ----- RESID 86 (V): -1.354 0.558 ----- -1.142 -0.509 1.131 RESID 87 (V): 4.723 0.640 ----- -1.811 -0.029 0.591 RESID 88 (F): -0.465 0.401 ----- -1.907 -2.547 0.980 RESID 89 (S): -0.953 0.149 ----- -2.322 -1.403 1.617 RESID 90 (R): 4.146 0.151 ----- -1.470 0.664 0.437 RESID 91 (D): 5.987 -0.044 ----- -1.182 -0.301 0.515 RESID 92 (G): -0.637 ----- ----- -0.529 ----- 0.181 RESID 93 (V): 1.071 0.119 ----- -2.188 -0.780 0.314 RESID 94 (V): 2.082 0.324 ----- 1.081 -1.970 0.122 RESID 95 (M): 0.527 -0.554 ----- -0.718 -1.073 0.649 RESID 96 (S): -5.017 0.471 ----- -1.653 -0.035 -0.313 RESID 97 (A): -3.953 0.138 ----- -1.476 0.588 1.008 RESID 98 (T): -0.529 0.528 ----- -1.820 0.942 0.421 RESID 99 (I): -3.161 -0.194 ----- -1.233 -0.750 0.791 RESID 100 (V): 1.943 0.236 ----- -0.269 -3.764 0.244 RESID 101 (V): -1.913 -0.969 ----- 3.083 -1.341 0.822 RESID 102 (G): 1.341 ----- ----- -0.458 ----- -0.085 RESID 103 (E): -7.623 0.749 ----- -3.994 2.077 0.265 RESID 104 (L): 4.338 0.143 ----- -1.676 4.215 0.879 DATA CS_STAT_INFO N RMS: 3.415 ppm Count: 97 Average Difference: -0.439 +/- 3.404 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 107 Average Difference: -0.037 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 101 Average Difference: 0.873 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 89 Average Difference: 0.627 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 97 Average Difference: -0.317 +/- 0.579 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 118.143 4.468 RESID 2 (L): HA 4.392 4.392 4.723 -0.331 RESID 2 (L): CA 54.332 54.332 54.368 -0.036 RESID 2 (L): CB 41.317 41.317 45.585 -4.268 RESID 2 (L): H 8.535 8.535 8.342 0.193 RESID 3 (T): N 112.475 112.475 113.531 -1.056 RESID 3 (T): HA 4.777 4.777 4.642 0.135 RESID 3 (T): CA 59.259 59.259 60.520 -1.262 RESID 3 (T): CB 70.185 70.185 71.109 -0.924 RESID 3 (T): H 7.903 7.903 8.303 -0.400 RESID 4 (R): N 120.183 120.183 122.632 -2.449 RESID 4 (R): H 8.809 8.809 8.505 0.304 RESID 5 (P): HA 4.372 4.372 4.327 0.045 RESID 5 (P): CA 65.017 65.017 64.550 0.467 RESID 5 (P): CB 31.588 31.588 32.262 -0.674 RESID 6 (Y): N 120.727 120.727 119.365 1.362 RESID 6 (Y): HA 4.634 4.634 4.454 0.180 RESID 6 (Y): CA 56.076 56.076 57.596 -1.520 RESID 6 (Y): CB 41.054 41.054 39.374 1.680 RESID 6 (Y): H 7.530 7.530 7.801 -0.271 RESID 7 (L): N 126.575 126.575 122.326 4.249 RESID 7 (L): CB 42.407 42.407 42.325 0.082 RESID 7 (L): H 8.500 8.500 8.224 0.276 RESID 8 (G): CA 45.707 45.707 44.477 1.230 RESID 9 (F): N 114.612 114.612 115.850 -1.238 RESID 9 (F): HA 5.358 5.358 4.626 0.732 RESID 9 (F): CA 55.262 55.262 56.989 -1.727 RESID 9 (F): CB 39.454 39.454 41.146 -1.692 RESID 9 (F): H 7.102 7.102 7.319 -0.217 RESID 10 (R): N 117.800 117.800 120.052 -2.252 RESID 10 (R): HA 4.671 4.671 4.698 -0.027 RESID 10 (R): CA 53.399 53.399 54.937 -1.538 RESID 10 (R): CB 33.815 33.815 32.946 0.869 RESID 10 (R): H 8.206 8.206 8.497 -0.291 RESID 11 (V): N 117.216 117.216 116.679 0.537 RESID 11 (V): HA 5.167 5.167 5.294 -0.127 RESID 11 (V): CA 58.190 58.190 59.544 -1.354 RESID 11 (V): CB 33.875 33.875 35.476 -1.601 RESID 11 (V): H 8.601 8.601 8.257 0.344 RESID 12 (A): N 123.025 123.025 127.698 -4.673 RESID 12 (A): HA 4.580 4.580 4.795 -0.215 RESID 12 (A): CA 49.543 49.543 50.759 -1.216 RESID 12 (A): CB 21.782 21.782 20.907 0.875 RESID 12 (A): H 8.861 8.861 8.100 0.761 RESID 13 (V): N 121.395 121.395 123.217 -1.822 RESID 13 (V): HA 4.551 4.551 4.001 0.550 RESID 13 (V): CA 61.283 61.283 62.675 -1.392 RESID 13 (V): CB 31.694 31.694 32.144 -0.450 RESID 13 (V): H 8.585 8.585 8.731 -0.146 RESID 14 (G): N 117.546 117.546 116.605 0.941 RESID 14 (G): CA 43.384 43.384 45.537 -2.153 RESID 14 (G): H 8.789 8.789 8.045 0.744 RESID 15 (R): N 120.075 120.075 121.331 -1.256 RESID 15 (R): HA 5.110 5.110 4.696 0.414 RESID 15 (R): CA 53.893 53.893 55.376 -1.483 RESID 15 (R): CB 32.756 32.756 32.687 0.069 RESID 15 (R): H 8.299 8.299 8.341 -0.042 RESID 16 (D): N 123.872 123.872 120.492 3.380 RESID 16 (D): HA 4.745 4.745 4.742 0.003 RESID 16 (D): CA 51.371 51.371 52.855 -1.484 RESID 16 (D): CB 40.752 40.752 41.934 -1.182 RESID 16 (D): H 8.619 8.619 8.441 0.178 RESID 17 (S): N 114.309 114.309 114.239 0.070 RESID 17 (S): HA 4.196 4.196 4.250 -0.054 RESID 17 (S): CA 59.950 59.950 60.386 -0.436 RESID 17 (S): CB 61.825 61.825 63.513 -1.688 RESID 17 (S): H 8.624 8.624 8.347 0.277 RESID 18 (S): N 117.903 117.903 115.523 2.380 RESID 18 (S): HA 4.597 4.597 4.415 0.182 RESID 18 (S): CA 57.732 57.732 59.142 -1.410 RESID 18 (S): CB 63.470 63.470 64.503 -1.033 RESID 18 (S): H 8.385 8.385 7.821 0.564 RESID 19 (G): N 109.883 109.883 108.830 1.053 RESID 19 (G): CA 44.171 44.171 44.912 -0.741 RESID 19 (G): H 8.214 8.214 8.316 -0.102 RESID 20 (C): N 122.167 122.167 119.445 2.722 RESID 20 (C): HA 4.488 4.488 4.637 -0.149 RESID 20 (C): CA 58.037 58.037 58.414 -0.378 RESID 20 (C): CB 26.685 26.685 28.218 -1.532 RESID 20 (C): H 8.286 8.286 8.240 0.046 RESID 21 (T): N 119.387 119.387 116.344 3.043 RESID 21 (T): HA 4.764 4.764 3.986 0.778 RESID 21 (T): CA 61.953 61.953 63.763 -1.810 RESID 21 (T): CB 68.795 68.795 67.363 1.432 RESID 21 (T): H 8.626 8.626 8.042 0.584 RESID 22 (T): N 116.611 116.611 115.529 1.082 RESID 22 (T): HA 4.513 4.513 4.762 -0.249 RESID 22 (T): CA 58.918 58.918 60.214 -1.296 RESID 22 (T): CB 71.128 71.128 70.985 0.143 RESID 22 (T): H 8.343 8.343 7.747 0.596 RESID 23 (L): N 122.893 122.893 124.831 -1.938 RESID 23 (L): HA 4.932 4.932 5.035 -0.103 RESID 23 (L): CA 52.487 52.487 54.078 -1.591 RESID 23 (L): CB 42.265 42.265 43.727 -1.462 RESID 23 (L): H 9.157 9.157 8.699 0.458 RESID 24 (S): N 116.771 116.771 116.357 0.414 RESID 24 (S): HA 5.173 5.173 4.651 0.522 RESID 24 (S): CA 55.247 55.247 57.008 -1.762 RESID 24 (S): CB 64.841 64.841 65.036 -0.195 RESID 24 (S): H 8.656 8.656 7.958 0.698 RESID 25 (I): N 122.747 122.747 123.991 -1.244 RESID 25 (I): HA 4.031 4.031 4.355 -0.324 RESID 25 (I): CA 61.270 61.270 60.794 0.476 RESID 25 (I): CB 34.649 34.649 39.814 -5.165 RESID 25 (I): H 9.023 9.023 8.471 0.552 RESID 26 (Q): N 129.779 129.779 127.482 2.297 RESID 26 (Q): HA 4.429 4.429 4.457 -0.028 RESID 26 (Q): CA 54.587 54.587 57.194 -2.607 RESID 26 (Q): CB 30.276 30.276 30.608 -0.332 RESID 26 (Q): H 9.093 9.093 8.522 0.571 RESID 27 (E): N 118.722 118.722 117.371 1.351 RESID 27 (E): CA 54.964 54.964 53.945 1.019 RESID 27 (E): CB 33.022 33.022 32.569 0.453 RESID 27 (E): H 7.479 7.479 7.979 -0.500 RESID 28 (V): HA 4.443 4.443 4.389 0.054 RESID 28 (V): CA 61.155 61.155 61.533 -0.378 RESID 28 (V): CB 33.680 33.680 32.757 0.923 RESID 29 (T): N 124.459 124.459 118.416 6.043 RESID 29 (T): HA 4.183 4.183 4.670 -0.487 RESID 29 (T): CA 62.474 62.474 61.711 0.763 RESID 29 (T): CB 68.811 68.811 69.090 -0.279 RESID 29 (T): H 8.009 8.009 8.379 -0.370 RESID 30 (Q): N 130.053 130.053 120.070 9.983 RESID 30 (Q): HA 3.522 3.522 4.473 -0.951 RESID 30 (Q): CA 58.886 58.886 56.710 2.176 RESID 30 (Q): CB 27.305 27.305 28.828 -1.523 RESID 30 (Q): H 9.321 9.321 8.147 1.174 RESID 31 (T): N 111.234 111.234 109.226 2.008 RESID 31 (T): HA 5.509 5.509 4.620 0.889 RESID 31 (T): CA 58.798 58.798 61.179 -2.381 RESID 31 (T): CB 71.374 71.374 68.983 2.391 RESID 31 (T): H 7.630 7.630 7.899 -0.269 RESID 32 (Y): N 121.998 121.998 120.207 1.791 RESID 32 (Y): HA 4.803 4.803 4.820 -0.017 RESID 32 (Y): CA 54.799 54.799 57.437 -2.638 RESID 32 (Y): CB 39.718 39.718 42.407 -2.689 RESID 32 (Y): H 9.359 9.359 7.472 1.887 RESID 33 (T): N 114.039 114.039 114.710 -0.671 RESID 33 (T): HA 4.390 4.390 4.600 -0.210 RESID 33 (T): CA 59.896 59.896 61.992 -2.096 RESID 33 (T): CB 69.135 69.135 71.518 -2.383 RESID 33 (T): H 7.985 7.985 8.396 -0.411 RESID 34 (G): N 113.445 113.445 110.938 2.507 RESID 34 (G): CA 44.072 44.072 46.056 -1.984 RESID 34 (G): H 8.698 8.698 8.784 -0.086 RESID 35 (S): N 113.837 113.837 116.866 -3.029 RESID 35 (S): HA 4.264 4.264 4.641 -0.377 RESID 35 (S): CA 57.651 57.651 57.759 -0.108 RESID 35 (S): CB 63.056 63.056 64.230 -1.174 RESID 35 (S): H 8.039 8.039 8.072 -0.034 RESID 36 (N): N 119.749 119.749 123.005 -3.256 RESID 36 (N): HA 4.584 4.584 4.482 0.102 RESID 36 (N): CA 52.781 52.781 54.036 -1.255 RESID 36 (N): CB 37.186 37.186 38.237 -1.051 RESID 36 (N): H 8.767 8.767 9.100 -0.333 RESID 37 (G): N 110.628 110.628 103.270 7.358 RESID 37 (G): CA 44.585 44.585 45.361 -0.777 RESID 37 (G): H 8.496 8.496 7.859 0.637 RESID 38 (G): N 108.654 108.654 109.322 -0.668 RESID 38 (G): CA 44.100 44.100 45.208 -1.108 RESID 38 (G): H 7.955 7.955 8.255 -0.300 RESID 39 (A): N 123.326 123.326 124.926 -1.600 RESID 39 (A): HA 4.211 4.211 4.325 -0.114 RESID 39 (A): CA 50.838 50.838 51.748 -0.910 RESID 39 (A): CB 18.729 18.729 20.424 -1.695 RESID 39 (A): H 8.028 8.028 7.218 0.810 RESID 40 (D): N 119.573 119.573 119.968 -0.395 RESID 40 (D): HA 4.387 4.387 4.766 -0.379 RESID 40 (D): CA 53.994 53.994 53.925 0.069 RESID 40 (D): CB 39.627 39.627 40.914 -1.287 RESID 40 (D): H 8.261 8.261 8.450 -0.189 RESID 41 (L): N 123.899 123.899 122.894 1.005 RESID 41 (L): HA 4.442 4.442 4.386 0.056 RESID 41 (L): CA 52.221 52.221 54.729 -2.508 RESID 41 (L): CB 43.009 43.009 45.548 -2.539 RESID 41 (L): H 8.663 8.663 8.046 0.617 RESID 42 (M): N 119.684 119.684 118.507 1.177 RESID 42 (M): HA 4.730 4.730 4.698 0.032 RESID 42 (M): CA 54.695 54.695 54.777 -0.082 RESID 42 (M): CB 32.194 32.194 33.188 -0.994 RESID 42 (M): H 8.553 8.553 8.132 0.421 RESID 43 (G): N 113.052 113.052 113.169 -0.117 RESID 43 (G): CA 43.378 43.378 46.305 -2.927 RESID 43 (G): H 8.618 8.618 8.619 -0.001 RESID 44 (P): HA 4.720 4.720 4.375 0.345 RESID 44 (P): CA 61.231 61.231 64.674 -3.443 RESID 44 (P): CB 31.953 31.953 31.477 0.476 RESID 45 (A): N 120.693 120.693 122.092 -1.399 RESID 45 (A): HA 3.984 3.984 4.123 -0.139 RESID 45 (A): CA 53.804 53.804 54.902 -1.098 RESID 45 (A): CB 17.967 17.967 18.224 -0.257 RESID 45 (A): H 7.524 7.524 8.287 -0.763 RESID 46 (F): N 122.306 122.306 117.308 4.998 RESID 46 (F): HA 3.962 3.962 4.257 -0.295 RESID 46 (F): CA 60.326 60.326 59.444 0.882 RESID 46 (F): CB 38.620 38.620 39.233 -0.613 RESID 46 (F): H 8.603 8.603 7.986 0.617 RESID 47 (A): N 123.253 123.253 121.464 1.789 RESID 47 (A): HA 4.088 4.088 4.083 0.005 RESID 47 (A): CA 53.951 53.951 54.482 -0.531 RESID 47 (A): CB 17.647 17.647 18.072 -0.425 RESID 47 (A): H 9.199 9.199 7.736 1.463 RESID 48 (A): N 117.571 117.571 119.055 -1.484 RESID 48 (A): HA 4.303 4.303 4.245 0.058 RESID 48 (A): CA 51.687 51.687 51.995 -0.308 RESID 48 (A): CB 18.772 18.772 20.140 -1.368 RESID 48 (A): H 7.262 7.262 7.520 -0.258 RESID 49 (G): N 103.229 103.229 105.947 -2.718 RESID 49 (G): CA 43.619 43.619 44.421 -0.802 RESID 49 (G): H 7.461 7.461 7.454 0.007 RESID 50 (L): N 120.470 120.470 121.930 -1.460 RESID 50 (L): HA 3.518 3.518 4.053 -0.535 RESID 50 (L): CA 54.412 54.412 55.737 -1.325 RESID 50 (L): CB 40.955 40.955 41.107 -0.152 RESID 50 (L): H 7.224 7.224 7.531 -0.307 RESID 51 (R): N 119.645 119.645 124.207 -4.562 RESID 51 (R): CA 52.491 52.491 54.190 -1.698 RESID 51 (R): CB 33.816 33.816 34.234 -0.418 RESID 51 (R): H 8.678 8.678 8.167 0.511 RESID 52 (V): N 119.995 119.995 119.727 0.268 RESID 52 (V): HA 3.223 3.223 3.737 -0.514 RESID 52 (V): CA 64.218 64.218 63.525 0.693 RESID 52 (V): CB 30.149 30.149 31.480 -1.331 RESID 52 (V): H 8.482 8.482 8.527 -0.045 RESID 53 (G): N 117.052 117.052 115.269 1.783 RESID 53 (G): CA 43.425 43.425 44.778 -1.353 RESID 53 (G): H 9.122 9.122 8.507 0.615 RESID 54 (D): N 124.203 124.203 123.739 0.464 RESID 54 (D): HA 4.833 4.833 5.026 -0.193 RESID 54 (D): CA 54.734 54.734 53.486 1.248 RESID 54 (D): CB 40.279 40.279 41.182 -0.903 RESID 54 (D): H 7.848 7.848 7.730 0.118 RESID 55 (Q): N 121.703 121.703 123.430 -1.727 RESID 55 (Q): HA 4.867 4.867 4.348 0.519 RESID 55 (Q): CA 53.526 53.526 55.812 -2.287 RESID 55 (Q): CB 29.032 29.032 29.157 -0.124 RESID 55 (Q): H 9.158 9.158 8.136 1.022 RESID 56 (L): N 124.733 124.733 126.439 -1.706 RESID 56 (L): HA 4.187 4.187 4.313 -0.126 RESID 56 (L): CA 55.195 55.195 54.787 0.408 RESID 56 (L): CB 42.013 42.013 40.357 1.656 RESID 56 (L): H 8.770 8.770 8.759 0.011 RESID 57 (V): N 123.383 123.383 124.549 -1.166 RESID 57 (V): HA 4.308 4.308 4.275 0.033 RESID 57 (V): CA 63.143 63.143 62.131 1.012 RESID 57 (V): CB 32.635 32.635 33.039 -0.404 RESID 57 (V): H 8.889 8.889 7.978 0.911 RESID 58 (R): N 118.094 118.094 117.855 0.239 RESID 58 (R): HA 5.338 5.338 3.864 1.474 RESID 58 (R): CA 54.212 54.212 57.147 -2.935 RESID 58 (R): CB 34.613 34.613 28.378 6.235 RESID 58 (R): H 8.531 8.531 7.704 0.827 RESID 59 (F): N 123.332 123.332 116.930 6.402 RESID 59 (F): HA 4.935 4.935 4.629 0.306 RESID 59 (F): CA 56.856 56.856 55.842 1.014 RESID 59 (F): CB 42.971 42.971 42.299 0.672 RESID 59 (F): H 9.295 9.295 7.647 1.648 RESID 60 (A): N 127.537 127.537 125.614 1.923 RESID 60 (A): HA 3.587 3.587 4.267 -0.680 RESID 60 (A): CA 52.374 52.374 52.841 -0.467 RESID 60 (A): CB 15.473 15.473 17.881 -2.408 RESID 60 (A): H 8.356 8.356 8.821 -0.465 RESID 61 (G): N 103.058 103.058 111.293 -8.235 RESID 61 (G): CA 43.787 43.787 44.879 -1.092 RESID 61 (G): H 9.178 9.178 7.951 1.227 RESID 62 (Y): N 120.218 120.218 117.384 2.834 RESID 62 (Y): HA 4.630 4.630 4.084 0.546 RESID 62 (Y): CA 56.577 56.577 58.311 -1.734 RESID 62 (Y): CB 38.892 38.892 35.584 3.308 RESID 62 (Y): H 7.888 7.888 7.638 0.250 RESID 63 (T): N 120.933 120.933 112.462 8.471 RESID 63 (T): HA 4.479 4.479 5.131 -0.652 RESID 63 (T): CA 62.851 62.851 60.613 2.238 RESID 63 (T): CB 67.848 67.848 71.897 -4.050 RESID 63 (T): H 9.108 9.108 7.695 1.413 RESID 64 (V): N 121.039 121.039 123.863 -2.824 RESID 64 (V): HA 4.599 4.599 4.691 -0.092 RESID 64 (V): CA 58.867 58.867 61.228 -2.361 RESID 64 (V): CB 33.004 33.004 35.499 -2.495 RESID 64 (V): H 7.782 7.782 8.142 -0.360 RESID 65 (T): N 114.373 114.373 116.250 -1.877 RESID 65 (T): HA 4.452 4.452 4.471 -0.019 RESID 65 (T): CA 60.536 60.536 63.193 -2.657 RESID 65 (T): CB 69.037 69.037 69.700 -0.663 RESID 65 (T): H 9.053 9.053 8.562 0.491 RESID 66 (E): N 115.766 115.766 117.867 -2.101 RESID 66 (E): HA 4.563 4.563 4.475 0.088 RESID 66 (E): CA 53.387 53.387 55.659 -2.272 RESID 66 (E): CB 31.565 31.565 30.462 1.103 RESID 66 (E): H 7.345 7.345 7.822 -0.477 RESID 67 (L): N 124.674 124.674 117.708 6.966 RESID 67 (L): HA 3.934 3.934 4.305 -0.371 RESID 67 (L): CA 57.535 57.535 57.977 -0.442 RESID 67 (L): CB 41.053 41.053 41.088 -0.035 RESID 67 (L): H 8.906 8.906 8.674 0.232 RESID 68 (A): N 120.493 120.493 121.202 -0.709 RESID 68 (A): HA 4.136 4.136 4.026 0.110 RESID 68 (A): CA 54.674 54.674 54.880 -0.206 RESID 68 (A): CB 16.521 16.521 17.842 -1.321 RESID 68 (A): H 9.022 9.022 8.154 0.868 RESID 69 (A): N 119.695 119.695 121.250 -1.555 RESID 69 (A): HA 4.162 4.162 4.209 -0.047 RESID 69 (A): CA 54.020 54.020 54.759 -0.739 RESID 69 (A): CB 17.663 17.663 18.719 -1.056 RESID 69 (A): H 7.258 7.258 7.699 -0.442 RESID 70 (F): N 119.274 119.274 118.977 0.297 RESID 70 (F): HA 3.959 3.959 4.188 -0.229 RESID 70 (F): CA 60.960 60.960 61.208 -0.248 RESID 70 (F): CB 38.432 38.432 39.876 -1.444 RESID 70 (F): H 7.769 7.769 7.875 -0.106 RESID 71 (N): N 117.363 117.363 118.276 -0.913 RESID 71 (N): HA 4.102 4.102 4.551 -0.449 RESID 71 (N): CA 54.697 54.697 56.636 -1.940 RESID 71 (N): CB 36.073 36.073 38.477 -2.404 RESID 71 (N): H 8.801 8.801 8.695 0.106 RESID 72 (T): N 119.746 119.746 115.664 4.082 RESID 72 (T): HA 4.220 4.220 4.099 0.121 RESID 72 (T): CA 65.927 65.927 65.931 -0.004 RESID 72 (T): CB 67.600 67.600 68.494 -0.894 RESID 72 (T): H 8.109 8.109 7.674 0.435 RESID 73 (V): N 123.156 123.156 122.105 1.051 RESID 73 (V): HA 3.455 3.455 3.432 0.023 RESID 73 (V): CA 66.156 66.156 66.751 -0.595 RESID 73 (V): CB 30.336 30.336 31.258 -0.922 RESID 73 (V): H 7.744 7.744 7.063 0.681 RESID 74 (V): N 120.420 120.420 120.073 0.347 RESID 74 (V): HA 3.366 3.366 3.474 -0.108 RESID 74 (V): CA 65.598 65.598 64.773 0.825 RESID 74 (V): CB 30.485 30.485 30.946 -0.461 RESID 74 (V): H 8.154 8.154 8.082 0.071 RESID 75 (A): N 120.206 120.206 122.080 -1.874 RESID 75 (A): HA 3.995 3.995 4.057 -0.062 RESID 75 (A): CA 53.999 53.999 54.836 -0.837 RESID 75 (A): CB 16.964 16.964 18.599 -1.635 RESID 75 (A): H 7.788 7.788 7.611 0.177 RESID 76 (R): N 114.701 114.701 115.374 -0.673 RESID 76 (R): HA 4.085 4.085 4.142 -0.057 RESID 76 (R): CA 56.982 56.982 57.732 -0.750 RESID 76 (R): CB 30.684 30.684 30.318 0.366 RESID 76 (R): H 7.705 7.705 7.460 0.245 RESID 77 (H): N 112.695 112.695 116.727 -4.032 RESID 77 (H): HA 4.810 4.810 4.384 0.426 RESID 77 (H): CA 56.161 56.161 56.409 -0.248 RESID 77 (H): CB 31.033 31.033 30.527 0.506 RESID 77 (H): H 8.123 8.123 7.915 0.208 RESID 78 (V): N 119.219 119.219 120.301 -1.082 RESID 78 (V): HA 3.893 3.893 4.002 -0.108 RESID 78 (V): CA 63.565 63.565 64.070 -0.506 RESID 78 (V): CB 29.128 29.128 29.861 -0.734 RESID 78 (V): H 8.034 8.034 7.951 0.083 RESID 79 (R): N 126.908 126.908 126.328 0.580 RESID 79 (R): CA 51.361 51.361 52.788 -1.427 RESID 79 (R): CB 30.191 30.191 33.333 -3.142 RESID 79 (R): H 7.023 7.023 7.921 -0.898 RESID 80 (P): HA 4.025 4.025 4.500 -0.475 RESID 80 (P): CA 63.570 63.570 63.561 0.009 RESID 80 (P): CB 31.212 31.212 31.194 0.018 RESID 81 (S): N 115.039 115.039 117.586 -2.547 RESID 81 (S): HA 4.047 4.047 4.023 0.024 RESID 81 (S): CA 60.713 60.713 59.048 1.665 RESID 81 (S): H 8.210 8.210 8.520 -0.310 RESID 82 (A): N 123.546 123.546 123.275 0.271 RESID 82 (A): HA 4.346 4.346 4.390 -0.044 RESID 82 (A): CA 51.506 51.506 51.504 0.002 RESID 82 (A): CB 19.095 19.095 19.222 -0.127 RESID 82 (A): H 7.770 7.770 7.422 0.348 RESID 83 (S): N 116.753 116.753 120.764 -4.011 RESID 83 (S): HA 5.129 5.129 5.049 0.080 RESID 83 (S): CA 56.582 56.582 57.442 -0.860 RESID 83 (S): CB 62.554 62.554 63.677 -1.123 RESID 83 (S): H 8.524 8.524 8.433 0.091 RESID 84 (I): N 126.985 126.985 120.828 6.157 RESID 84 (I): CA 54.786 54.786 56.932 -2.147 RESID 84 (I): CB 38.424 38.424 38.080 0.344 RESID 84 (I): H 9.599 9.599 8.029 1.570 RESID 85 (P): HA 4.945 4.945 4.529 0.416 RESID 85 (P): CA 61.554 61.554 62.780 -1.226 RESID 85 (P): CB 31.427 31.427 32.240 -0.814 RESID 86 (V): N 123.811 123.811 122.619 1.192 RESID 86 (V): HA 4.849 4.849 4.392 0.457 RESID 86 (V): CA 59.773 59.773 61.544 -1.771 RESID 86 (V): CB 34.644 34.644 36.577 -1.933 RESID 86 (V): H 9.033 9.033 7.911 1.122 RESID 87 (V): N 127.839 127.839 123.605 4.234 RESID 87 (V): HA 4.972 4.972 4.487 0.485 RESID 87 (V): CA 60.693 60.693 61.702 -1.009 RESID 87 (V): CB 32.418 32.418 33.032 -0.614 RESID 87 (V): H 9.132 9.132 8.527 0.605 RESID 88 (F): N 127.301 127.301 126.036 1.265 RESID 88 (F): HA 5.618 5.618 5.735 -0.117 RESID 88 (F): CA 54.211 54.211 54.464 -0.253 RESID 88 (F): CB 41.002 41.002 42.610 -1.608 RESID 88 (F): H 9.248 9.248 8.170 1.078 RESID 89 (S): N 113.734 113.734 113.724 0.010 RESID 89 (S): HA 5.336 5.336 5.046 0.290 RESID 89 (S): CA 54.452 54.452 56.144 -1.692 RESID 89 (S): CB 64.474 64.474 66.545 -2.071 RESID 89 (S): H 9.689 9.689 8.280 1.409 RESID 90 (R): N 128.114 128.114 125.066 3.048 RESID 90 (R): HA 4.747 4.747 4.532 0.215 RESID 90 (R): CA 54.122 54.122 55.266 -1.144 RESID 90 (R): CB 32.336 32.336 30.668 1.668 RESID 90 (R): H 8.561 8.561 7.865 0.696 RESID 91 (D): N 129.790 129.790 119.506 10.284 RESID 91 (D): HA 4.269 4.269 4.390 -0.121 RESID 91 (D): CA 54.501 54.501 55.053 -0.552 RESID 91 (D): CB 39.081 39.081 39.595 -0.514 RESID 91 (D): H 9.461 9.461 8.451 1.010 RESID 92 (G): N 102.404 102.404 103.361 -0.957 RESID 92 (G): CA 44.305 44.305 45.046 -0.741 RESID 92 (G): H 8.391 8.391 8.220 0.171 RESID 93 (V): N 123.090 123.090 119.168 3.922 RESID 93 (V): HA 4.002 4.002 4.092 -0.090 RESID 93 (V): CA 61.266 61.266 60.928 0.338 RESID 93 (V): CB 31.818 31.818 33.802 -1.984 RESID 93 (V): H 7.682 7.682 7.503 0.179 RESID 94 (V): N 128.414 128.414 125.331 3.083 RESID 94 (V): HA 4.134 4.134 3.820 0.314 RESID 94 (V): CA 62.340 62.340 61.441 0.899 RESID 94 (V): CB 30.116 30.116 32.184 -2.068 RESID 94 (V): H 8.400 8.400 8.169 0.231 RESID 95 (M): N 129.196 129.196 128.544 0.652 RESID 95 (M): HA 4.352 4.352 4.773 -0.421 RESID 95 (M): CA 53.674 53.674 53.891 -0.216 RESID 95 (M): CB 36.104 36.104 36.883 -0.779 RESID 95 (M): H 9.100 9.100 8.058 1.042 RESID 96 (S): N 111.540 111.540 118.134 -6.594 RESID 96 (S): HA 5.469 5.469 5.140 0.329 RESID 96 (S): CA 55.830 55.830 57.233 -1.403 RESID 96 (S): CB 65.471 65.471 65.337 0.134 RESID 96 (S): H 8.004 8.004 8.309 -0.305 RESID 97 (A): N 124.079 124.079 128.598 -4.519 RESID 97 (A): HA 4.788 4.788 4.859 -0.071 RESID 97 (A): CA 50.399 50.399 51.953 -1.554 RESID 97 (A): CB 22.544 22.544 22.173 0.371 RESID 97 (A): H 9.145 9.145 8.332 0.813 RESID 98 (T): N 117.342 117.342 117.648 -0.306 RESID 98 (T): HA 4.823 4.823 4.300 0.523 RESID 98 (T): CA 61.053 61.053 62.381 -1.328 RESID 98 (T): CB 69.913 69.913 69.160 0.753 RESID 98 (T): H 8.754 8.754 8.387 0.367 RESID 99 (I): N 125.689 125.689 127.605 -1.916 RESID 99 (I): HA 4.111 4.111 4.415 -0.304 RESID 99 (I): CA 59.369 59.369 58.765 0.604 RESID 99 (I): CB 39.691 39.691 39.264 0.427 RESID 99 (I): H 8.868 8.868 8.091 0.777 RESID 100 (V): N 129.871 129.871 127.781 2.090 RESID 100 (V): HA 4.666 4.666 4.500 0.166 RESID 100 (V): CA 60.867 60.867 60.853 0.014 RESID 100 (V): CB 29.610 29.610 32.896 -3.286 RESID 100 (V): H 8.818 8.818 8.446 0.372 RESID 101 (V): N 128.299 128.299 129.797 -1.498 RESID 101 (V): HA 3.369 3.369 4.319 -0.950 RESID 101 (V): CA 64.327 64.327 61.314 3.013 RESID 101 (V): CB 30.974 30.974 33.571 -2.597 RESID 101 (V): H 8.795 8.795 7.788 1.007 RESID 102 (G): N 115.466 115.466 112.916 2.550 RESID 102 (G): CA 43.680 43.680 44.241 -0.561 RESID 102 (G): H 8.393 8.393 8.564 -0.171 RESID 103 (E): N 119.459 119.459 124.099 -4.640 RESID 103 (E): HA 4.955 4.955 4.192 0.763 RESID 103 (E): CA 54.746 54.746 58.489 -3.743 RESID 103 (E): CB 32.201 32.201 30.460 1.741 RESID 103 (E): H 8.386 8.386 8.350 0.036 RESID 104 (L): N 123.881 123.881 112.516 11.365 RESID 104 (L): HA 4.700 4.700 4.553 0.147 RESID 104 (L): CA 52.567 52.567 54.185 -1.618 RESID 104 (L): CB 44.058 44.058 41.493 2.564 RESID 104 (L): H 8.735 8.735 7.489 1.246 N HA C CA CB H RESID 3 (T): -1.056 0.135 ----- -1.262 -0.924 -0.400 RESID 4 (R): -2.449 ----- ----- ----- ----- 0.304 RESID 5 (P): ----- 0.045 ----- 0.467 -0.674 ----- RESID 6 (Y): 1.362 0.180 ----- -1.520 1.680 -0.271 RESID 7 (L): 4.249 ----- ----- ----- 0.082 0.276 RESID 8 (G): ----- ----- ----- 1.230 ----- ----- RESID 9 (F): -1.238 0.732 ----- -1.727 -1.692 -0.217 RESID 10 (R): -2.252 -0.027 ----- -1.538 0.869 -0.291 RESID 11 (V): 0.537 -0.127 ----- -1.354 -1.601 0.344 RESID 12 (A): -4.673 -0.215 ----- -1.216 0.875 0.761 RESID 13 (V): -1.822 0.550 ----- -1.392 -0.450 -0.146 RESID 14 (G): 0.941 ----- ----- -2.153 ----- 0.744 RESID 15 (R): -1.256 0.414 ----- -1.483 0.069 -0.042 RESID 16 (D): 3.380 0.003 ----- -1.484 -1.182 0.178 RESID 17 (S): 0.070 -0.054 ----- -0.436 -1.688 0.277 RESID 18 (S): 2.380 0.182 ----- -1.410 -1.033 0.564 RESID 19 (G): 1.053 ----- ----- -0.741 ----- -0.102 RESID 20 (C): 2.722 -0.149 ----- -0.378 -1.532 0.046 RESID 21 (T): 3.043 0.778 ----- -1.810 1.432 0.584 RESID 22 (T): 1.082 -0.249 ----- -1.296 0.143 0.596 RESID 23 (L): -1.938 -0.103 ----- -1.591 -1.462 0.458 RESID 24 (S): 0.414 0.522 ----- -1.762 -0.195 0.698 RESID 25 (I): -1.244 -0.324 ----- 0.476 -5.165 0.552 RESID 26 (Q): 2.297 -0.028 ----- -2.607 -0.332 0.571 RESID 27 (E): 1.351 ----- ----- 1.019 0.453 -0.500 RESID 28 (V): ----- 0.054 ----- -0.378 0.923 ----- RESID 29 (T): 6.043 -0.487 ----- 0.763 -0.279 -0.370 RESID 30 (Q): 9.983 -0.951 ----- 2.176 -1.523 1.174 RESID 31 (T): 2.008 0.889 ----- -2.381 2.391 -0.269 RESID 32 (Y): 1.791 -0.017 ----- -2.638 -2.689 1.887 RESID 33 (T): -0.671 -0.210 ----- -2.096 -2.383 -0.411 RESID 34 (G): 2.507 ----- ----- -1.984 ----- -0.086 RESID 35 (S): -3.029 -0.377 ----- -0.108 -1.174 -0.034 RESID 36 (N): -3.256 0.102 ----- -1.255 -1.051 -0.333 RESID 37 (G): 7.358 ----- ----- -0.777 ----- 0.637 RESID 38 (G): -0.668 ----- ----- -1.108 ----- -0.300 RESID 39 (A): -1.600 -0.114 ----- -0.910 -1.695 0.810 RESID 40 (D): -0.395 -0.379 ----- 0.069 -1.287 -0.189 RESID 41 (L): 1.005 0.056 ----- -2.508 -2.539 0.617 RESID 42 (M): 1.177 0.032 ----- -0.082 -0.994 0.421 RESID 43 (G): -0.117 ----- ----- -2.927 ----- -0.001 RESID 44 (P): ----- 0.345 ----- -3.443 0.476 ----- RESID 45 (A): -1.399 -0.139 ----- -1.098 -0.257 -0.763 RESID 46 (F): 4.998 -0.295 ----- 0.882 -0.613 0.617 RESID 47 (A): 1.789 0.005 ----- -0.531 -0.425 1.463 RESID 48 (A): -1.484 0.058 ----- -0.308 -1.368 -0.258 RESID 49 (G): -2.718 ----- ----- -0.802 ----- 0.007 RESID 50 (L): -1.460 -0.535 ----- -1.325 -0.152 -0.307 RESID 51 (R): -4.562 ----- ----- -1.698 -0.418 0.511 RESID 52 (V): 0.268 -0.514 ----- 0.693 -1.331 -0.045 RESID 53 (G): 1.783 ----- ----- -1.353 ----- 0.615 RESID 54 (D): 0.464 -0.193 ----- 1.248 -0.903 0.118 RESID 55 (Q): -1.727 0.519 ----- -2.287 -0.124 1.022 RESID 56 (L): -1.706 -0.126 ----- 0.408 1.656 0.011 RESID 57 (V): -1.166 0.033 ----- 1.012 -0.404 0.911 RESID 58 (R): 0.239 1.474 ----- -2.935 6.235 0.827 RESID 59 (F): 6.402 0.306 ----- 1.014 0.672 1.648 RESID 60 (A): 1.923 -0.680 ----- -0.467 -2.408 -0.465 RESID 61 (G): -8.235 ----- ----- -1.092 ----- 1.227 RESID 62 (Y): 2.834 0.546 ----- -1.734 3.308 0.250 RESID 63 (T): 8.471 -0.652 ----- 2.238 -4.050 1.413 RESID 64 (V): -2.824 -0.092 ----- -2.361 -2.495 -0.360 RESID 65 (T): -1.877 -0.019 ----- -2.657 -0.663 0.491 RESID 66 (E): -2.101 0.088 ----- -2.272 1.103 -0.477 RESID 67 (L): 6.966 -0.371 ----- -0.442 -0.035 0.232 RESID 68 (A): -0.709 0.110 ----- -0.206 -1.321 0.868 RESID 69 (A): -1.555 -0.047 ----- -0.739 -1.056 -0.442 RESID 70 (F): 0.297 -0.229 ----- -0.248 -1.444 -0.106 RESID 71 (N): -0.913 -0.449 ----- -1.940 -2.404 0.106 RESID 72 (T): 4.082 0.121 ----- -0.004 -0.894 0.435 RESID 73 (V): 1.051 0.023 ----- -0.595 -0.922 0.681 RESID 74 (V): 0.347 -0.108 ----- 0.825 -0.461 0.071 RESID 75 (A): -1.874 -0.062 ----- -0.837 -1.635 0.177 RESID 76 (R): -0.673 -0.057 ----- -0.750 0.366 0.245 RESID 77 (H): -4.032 0.426 ----- -0.248 0.506 0.208 RESID 78 (V): -1.082 -0.108 ----- -0.506 -0.734 0.083 RESID 79 (R): 0.580 ----- ----- -1.427 -3.142 -0.898 RESID 80 (P): ----- -0.475 ----- 0.009 0.018 ----- RESID 81 (S): -2.547 0.024 ----- 1.665 ----- -0.310 RESID 82 (A): 0.271 -0.044 ----- 0.002 -0.127 0.348 RESID 83 (S): -4.011 0.080 ----- -0.860 -1.123 0.091 RESID 84 (I): 6.157 ----- ----- -2.147 0.344 1.570 RESID 85 (P): ----- 0.416 ----- -1.226 -0.814 ----- RESID 86 (V): 1.192 0.457 ----- -1.771 -1.933 1.122 RESID 87 (V): 4.234 0.485 ----- -1.009 -0.614 0.605 RESID 88 (F): 1.265 -0.117 ----- -0.253 -1.608 1.078 RESID 89 (S): 0.010 0.290 ----- -1.692 -2.071 1.409 RESID 90 (R): 3.048 0.215 ----- -1.144 1.668 0.696 RESID 91 (D): 10.284 -0.121 ----- -0.552 -0.514 1.010 RESID 92 (G): -0.957 ----- ----- -0.741 ----- 0.171 RESID 93 (V): 3.922 -0.090 ----- 0.338 -1.984 0.179 RESID 94 (V): 3.083 0.314 ----- 0.899 -2.068 0.231 RESID 95 (M): 0.652 -0.421 ----- -0.216 -0.779 1.042 RESID 96 (S): -6.594 0.329 ----- -1.403 0.134 -0.305 RESID 97 (A): -4.519 -0.071 ----- -1.554 0.371 0.813 RESID 98 (T): -0.306 0.523 ----- -1.328 0.753 0.367 RESID 99 (I): -1.916 -0.304 ----- 0.604 0.427 0.777 RESID 100 (V): 2.090 0.166 ----- 0.014 -3.286 0.372 RESID 101 (V): -1.498 -0.950 ----- 3.013 -2.597 1.007 RESID 102 (G): 2.550 ----- ----- -0.561 ----- -0.171 RESID 103 (E): -4.640 0.763 ----- -3.743 1.741 0.036 RESID 104 (L): 11.365 0.147 ----- -1.618 2.564 1.246 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 97 Average Difference: -0.589 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 107 Average Difference: -0.025 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.478 ppm Count: 101 Average Difference: 0.806 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 89 Average Difference: 0.626 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 97 Average Difference: -0.332 +/- 0.574 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 114.979 7.632 RESID 2 (L): HA 4.392 4.392 4.812 -0.420 RESID 2 (L): CA 54.332 54.332 55.191 -0.859 RESID 2 (L): CB 41.317 41.317 44.144 -2.827 RESID 2 (L): H 8.535 8.535 8.120 0.415 RESID 3 (T): N 112.475 112.475 115.342 -2.867 RESID 3 (T): HA 4.777 4.777 4.674 0.103 RESID 3 (T): CA 59.259 59.259 60.284 -1.025 RESID 3 (T): CB 70.185 70.185 70.205 -0.020 RESID 3 (T): H 7.903 7.903 8.295 -0.392 RESID 4 (R): N 120.183 120.183 122.011 -1.828 RESID 4 (R): H 8.809 8.809 8.470 0.339 RESID 5 (P): HA 4.372 4.372 4.579 -0.207 RESID 5 (P): CA 65.017 65.017 63.037 1.980 RESID 5 (P): CB 31.588 31.588 30.296 1.292 RESID 6 (Y): N 120.727 120.727 124.142 -3.415 RESID 6 (Y): HA 4.634 4.634 4.641 -0.007 RESID 6 (Y): CA 56.076 56.076 57.486 -1.409 RESID 6 (Y): CB 41.054 41.054 40.767 0.287 RESID 6 (Y): H 7.530 7.530 8.054 -0.524 RESID 7 (L): N 126.575 126.575 127.307 -0.732 RESID 7 (L): CB 42.407 42.407 43.223 -0.816 RESID 7 (L): H 8.500 8.500 8.224 0.276 RESID 8 (G): CA 45.707 45.707 45.129 0.578 RESID 9 (F): N 114.612 114.612 115.610 -0.998 RESID 9 (F): HA 5.358 5.358 4.988 0.370 RESID 9 (F): CA 55.262 55.262 55.509 -0.247 RESID 9 (F): CB 39.454 39.454 40.767 -1.313 RESID 9 (F): H 7.102 7.102 7.539 -0.437 RESID 10 (R): N 117.800 117.800 120.170 -2.370 RESID 10 (R): HA 4.671 4.671 4.646 0.025 RESID 10 (R): CA 53.399 53.399 54.807 -1.408 RESID 10 (R): CB 33.815 33.815 32.755 1.060 RESID 10 (R): H 8.206 8.206 8.497 -0.291 RESID 11 (V): N 117.216 117.216 117.178 0.038 RESID 11 (V): HA 5.167 5.167 5.017 0.150 RESID 11 (V): CA 58.190 58.190 59.615 -1.425 RESID 11 (V): CB 33.875 33.875 34.368 -0.493 RESID 11 (V): H 8.601 8.601 8.229 0.372 RESID 12 (A): N 123.025 123.025 130.074 -7.049 RESID 12 (A): HA 4.580 4.580 4.796 -0.216 RESID 12 (A): CA 49.543 49.543 50.830 -1.287 RESID 12 (A): CB 21.782 21.782 20.463 1.319 RESID 12 (A): H 8.861 8.861 8.038 0.823 RESID 13 (V): N 121.395 121.395 123.506 -2.111 RESID 13 (V): HA 4.551 4.551 4.035 0.516 RESID 13 (V): CA 61.283 61.283 62.758 -1.476 RESID 13 (V): CB 31.694 31.694 32.755 -1.061 RESID 13 (V): H 8.585 8.585 8.624 -0.039 RESID 14 (G): N 117.546 117.546 116.112 1.434 RESID 14 (G): CA 43.384 43.384 45.451 -2.067 RESID 14 (G): H 8.789 8.789 7.968 0.821 RESID 15 (R): N 120.075 120.075 120.027 0.048 RESID 15 (R): HA 5.110 5.110 4.693 0.417 RESID 15 (R): CA 53.893 53.893 55.355 -1.462 RESID 15 (R): CB 32.756 32.756 32.406 0.350 RESID 15 (R): H 8.299 8.299 8.295 0.004 RESID 16 (D): N 123.872 123.872 120.501 3.371 RESID 16 (D): HA 4.745 4.745 4.744 0.001 RESID 16 (D): CA 51.371 51.371 53.045 -1.674 RESID 16 (D): CB 40.752 40.752 41.736 -0.985 RESID 16 (D): H 8.619 8.619 8.422 0.197 RESID 17 (S): N 114.309 114.309 113.688 0.621 RESID 17 (S): HA 4.196 4.196 4.287 -0.091 RESID 17 (S): CA 59.950 59.950 60.675 -0.725 RESID 17 (S): CB 61.825 61.825 63.420 -1.595 RESID 17 (S): H 8.624 8.624 8.483 0.141 RESID 18 (S): N 117.903 117.903 116.076 1.827 RESID 18 (S): HA 4.597 4.597 4.460 0.137 RESID 18 (S): CA 57.732 57.732 58.676 -0.944 RESID 18 (S): CB 63.470 63.470 64.341 -0.871 RESID 18 (S): H 8.385 8.385 7.834 0.551 RESID 19 (G): N 109.883 109.883 109.814 0.069 RESID 19 (G): CA 44.171 44.171 45.053 -0.882 RESID 19 (G): H 8.214 8.214 8.840 -0.626 RESID 20 (C): N 122.167 122.167 118.213 3.954 RESID 20 (C): HA 4.488 4.488 4.694 -0.206 RESID 20 (C): CA 58.037 58.037 57.594 0.443 RESID 20 (C): CB 26.685 26.685 28.898 -2.213 RESID 20 (C): H 8.286 8.286 8.211 0.075 RESID 21 (T): N 119.387 119.387 114.868 4.519 RESID 21 (T): HA 4.764 4.764 3.900 0.864 RESID 21 (T): CA 61.953 61.953 63.731 -1.778 RESID 21 (T): CB 68.795 68.795 67.497 1.298 RESID 21 (T): H 8.626 8.626 8.050 0.576 RESID 22 (T): N 116.611 116.611 116.029 0.582 RESID 22 (T): HA 4.513 4.513 4.781 -0.268 RESID 22 (T): CA 58.918 58.918 60.322 -1.404 RESID 22 (T): CB 71.128 71.128 70.784 0.343 RESID 22 (T): H 8.343 8.343 7.805 0.538 RESID 23 (L): N 122.893 122.893 123.898 -1.005 RESID 23 (L): HA 4.932 4.932 5.099 -0.167 RESID 23 (L): CA 52.487 52.487 53.857 -1.370 RESID 23 (L): CB 42.265 42.265 44.953 -2.688 RESID 23 (L): H 9.157 9.157 8.654 0.503 RESID 24 (S): N 116.771 116.771 115.003 1.768 RESID 24 (S): HA 5.173 5.173 4.789 0.384 RESID 24 (S): CA 55.247 55.247 57.347 -2.100 RESID 24 (S): CB 64.841 64.841 65.238 -0.397 RESID 24 (S): H 8.656 8.656 7.961 0.695 RESID 25 (I): N 122.747 122.747 124.920 -2.173 RESID 25 (I): HA 4.031 4.031 4.498 -0.467 RESID 25 (I): CA 61.270 61.270 61.607 -0.337 RESID 25 (I): CB 34.649 34.649 38.457 -3.808 RESID 25 (I): H 9.023 9.023 8.216 0.807 RESID 26 (Q): N 129.779 129.779 125.338 4.441 RESID 26 (Q): HA 4.429 4.429 4.377 0.052 RESID 26 (Q): CA 54.587 54.587 56.312 -1.726 RESID 26 (Q): CB 30.276 30.276 30.036 0.240 RESID 26 (Q): H 9.093 9.093 8.462 0.631 RESID 27 (E): N 118.722 118.722 117.552 1.170 RESID 27 (E): CA 54.964 54.964 54.658 0.306 RESID 27 (E): CB 33.022 33.022 33.354 -0.332 RESID 27 (E): H 7.479 7.479 8.029 -0.550 RESID 28 (V): HA 4.443 4.443 4.397 0.046 RESID 28 (V): CA 61.155 61.155 61.652 -0.497 RESID 28 (V): CB 33.680 33.680 32.678 1.002 RESID 29 (T): N 124.459 124.459 119.058 5.401 RESID 29 (T): HA 4.183 4.183 4.516 -0.333 RESID 29 (T): CA 62.474 62.474 62.708 -0.234 RESID 29 (T): CB 68.811 68.811 69.237 -0.426 RESID 29 (T): H 8.009 8.009 8.723 -0.714 RESID 30 (Q): N 130.053 130.053 119.835 10.218 RESID 30 (Q): HA 3.522 3.522 4.445 -0.923 RESID 30 (Q): CA 58.886 58.886 57.276 1.610 RESID 30 (Q): CB 27.305 27.305 28.827 -1.522 RESID 30 (Q): H 9.321 9.321 8.621 0.700 RESID 31 (T): N 111.234 111.234 107.815 3.419 RESID 31 (T): HA 5.509 5.509 4.539 0.970 RESID 31 (T): CA 58.798 58.798 61.154 -2.356 RESID 31 (T): CB 71.374 71.374 68.891 2.483 RESID 31 (T): H 7.630 7.630 7.814 -0.184 RESID 32 (Y): N 121.998 121.998 121.664 0.334 RESID 32 (Y): HA 4.803 4.803 4.647 0.156 RESID 32 (Y): CA 54.799 54.799 58.370 -3.571 RESID 32 (Y): CB 39.718 39.718 41.992 -2.274 RESID 32 (Y): H 9.359 9.359 7.456 1.903 RESID 33 (T): N 114.039 114.039 116.592 -2.553 RESID 33 (T): HA 4.390 4.390 4.628 -0.238 RESID 33 (T): CA 59.896 59.896 61.370 -1.474 RESID 33 (T): CB 69.135 69.135 72.496 -3.361 RESID 33 (T): H 7.985 7.985 7.972 0.013 RESID 34 (G): N 113.445 113.445 109.209 4.236 RESID 34 (G): CA 44.072 44.072 45.813 -1.741 RESID 34 (G): H 8.698 8.698 8.311 0.387 RESID 35 (S): N 113.837 113.837 117.326 -3.489 RESID 35 (S): HA 4.264 4.264 4.593 -0.329 RESID 35 (S): CA 57.651 57.651 57.962 -0.311 RESID 35 (S): CB 63.056 63.056 64.641 -1.585 RESID 35 (S): H 8.039 8.039 8.068 -0.029 RESID 36 (N): N 119.749 119.749 121.216 -1.467 RESID 36 (N): HA 4.584 4.584 4.449 0.135 RESID 36 (N): CA 52.781 52.781 54.188 -1.407 RESID 36 (N): CB 37.186 37.186 38.066 -0.880 RESID 36 (N): H 8.767 8.767 9.050 -0.283 RESID 37 (G): N 110.628 110.628 104.169 6.459 RESID 37 (G): CA 44.585 44.585 44.954 -0.369 RESID 37 (G): H 8.496 8.496 7.872 0.624 RESID 38 (G): N 108.654 108.654 109.130 -0.476 RESID 38 (G): CA 44.100 44.100 45.053 -0.953 RESID 38 (G): H 7.955 7.955 8.027 -0.072 RESID 39 (A): N 123.326 123.326 124.826 -1.500 RESID 39 (A): HA 4.211 4.211 4.302 -0.091 RESID 39 (A): CA 50.838 50.838 51.720 -0.882 RESID 39 (A): CB 18.729 18.729 20.424 -1.695 RESID 39 (A): H 8.028 8.028 7.682 0.346 RESID 40 (D): N 119.573 119.573 120.543 -0.970 RESID 40 (D): HA 4.387 4.387 4.483 -0.096 RESID 40 (D): CA 53.994 53.994 53.935 0.059 RESID 40 (D): CB 39.627 39.627 40.477 -0.850 RESID 40 (D): H 8.261 8.261 8.262 -0.001 RESID 41 (L): N 123.899 123.899 122.435 1.464 RESID 41 (L): HA 4.442 4.442 4.467 -0.025 RESID 41 (L): CA 52.221 52.221 54.396 -2.175 RESID 41 (L): CB 43.009 43.009 45.628 -2.619 RESID 41 (L): H 8.663 8.663 7.942 0.721 RESID 42 (M): N 119.684 119.684 117.941 1.743 RESID 42 (M): HA 4.730 4.730 4.702 0.028 RESID 42 (M): CA 54.695 54.695 55.251 -0.556 RESID 42 (M): CB 32.194 32.194 33.131 -0.937 RESID 42 (M): H 8.553 8.553 8.244 0.309 RESID 43 (G): N 113.052 113.052 110.812 2.240 RESID 43 (G): CA 43.378 43.378 46.462 -3.084 RESID 43 (G): H 8.618 8.618 8.711 -0.093 RESID 44 (P): HA 4.720 4.720 4.572 0.148 RESID 44 (P): CA 61.231 61.231 64.531 -3.300 RESID 44 (P): CB 31.953 31.953 31.631 0.322 RESID 45 (A): N 120.693 120.693 122.070 -1.377 RESID 45 (A): HA 3.984 3.984 4.171 -0.187 RESID 45 (A): CA 53.804 53.804 54.861 -1.058 RESID 45 (A): CB 17.967 17.967 18.028 -0.061 RESID 45 (A): H 7.524 7.524 8.318 -0.794 RESID 46 (F): N 122.306 122.306 119.058 3.248 RESID 46 (F): HA 3.962 3.962 4.184 -0.222 RESID 46 (F): CA 60.326 60.326 59.726 0.600 RESID 46 (F): CB 38.620 38.620 39.041 -0.421 RESID 46 (F): H 8.603 8.603 8.124 0.479 RESID 47 (A): N 123.253 123.253 121.236 2.017 RESID 47 (A): HA 4.088 4.088 4.076 0.012 RESID 47 (A): CA 53.951 53.951 54.285 -0.334 RESID 47 (A): CB 17.647 17.647 18.239 -0.592 RESID 47 (A): H 9.199 9.199 7.774 1.425 RESID 48 (A): N 117.571 117.571 119.738 -2.167 RESID 48 (A): HA 4.303 4.303 4.267 0.036 RESID 48 (A): CA 51.687 51.687 51.898 -0.211 RESID 48 (A): CB 18.772 18.772 20.015 -1.242 RESID 48 (A): H 7.262 7.262 7.303 -0.040 RESID 49 (G): N 103.229 103.229 105.820 -2.591 RESID 49 (G): CA 43.619 43.619 44.644 -1.025 RESID 49 (G): H 7.461 7.461 7.894 -0.433 RESID 50 (L): N 120.470 120.470 123.068 -2.598 RESID 50 (L): HA 3.518 3.518 4.115 -0.597 RESID 50 (L): CA 54.412 54.412 55.510 -1.098 RESID 50 (L): CB 40.955 40.955 40.504 0.451 RESID 50 (L): H 7.224 7.224 8.105 -0.881 RESID 51 (R): N 119.645 119.645 123.320 -3.675 RESID 51 (R): CA 52.491 52.491 54.042 -1.551 RESID 51 (R): CB 33.816 33.816 34.589 -0.773 RESID 51 (R): H 8.678 8.678 8.148 0.530 RESID 52 (V): N 119.995 119.995 119.697 0.298 RESID 52 (V): HA 3.223 3.223 3.712 -0.489 RESID 52 (V): CA 64.218 64.218 63.415 0.803 RESID 52 (V): CB 30.149 30.149 31.285 -1.136 RESID 52 (V): H 8.482 8.482 8.468 0.014 RESID 53 (G): N 117.052 117.052 116.008 1.044 RESID 53 (G): CA 43.425 43.425 44.783 -1.358 RESID 53 (G): H 9.122 9.122 9.076 0.046 RESID 54 (D): N 124.203 124.203 124.375 -0.172 RESID 54 (D): HA 4.833 4.833 4.672 0.161 RESID 54 (D): CA 54.734 54.734 55.604 -0.870 RESID 54 (D): CB 40.279 40.279 41.282 -1.003 RESID 54 (D): H 7.848 7.848 7.748 0.100 RESID 55 (Q): N 121.703 121.703 120.464 1.239 RESID 55 (Q): HA 4.867 4.867 4.611 0.256 RESID 55 (Q): CA 53.526 53.526 55.100 -1.575 RESID 55 (Q): CB 29.032 29.032 30.191 -1.159 RESID 55 (Q): H 9.158 9.158 8.160 0.998 RESID 56 (L): N 124.733 124.733 126.225 -1.492 RESID 56 (L): HA 4.187 4.187 4.543 -0.356 RESID 56 (L): CA 55.195 55.195 54.886 0.309 RESID 56 (L): CB 42.013 42.013 42.546 -0.533 RESID 56 (L): H 8.770 8.770 8.737 0.033 RESID 57 (V): N 123.383 123.383 125.800 -2.417 RESID 57 (V): HA 4.308 4.308 4.240 0.068 RESID 57 (V): CA 63.143 63.143 63.045 0.098 RESID 57 (V): CB 32.635 32.635 33.309 -0.674 RESID 57 (V): H 8.889 8.889 8.002 0.887 RESID 58 (R): N 118.094 118.094 115.686 2.408 RESID 58 (R): HA 5.338 5.338 3.906 1.432 RESID 58 (R): CA 54.212 54.212 57.233 -3.021 RESID 58 (R): CB 34.613 34.613 28.161 6.452 RESID 58 (R): H 8.531 8.531 7.613 0.918 RESID 59 (F): N 123.332 123.332 117.342 5.990 RESID 59 (F): HA 4.935 4.935 4.637 0.298 RESID 59 (F): CA 56.856 56.856 56.042 0.814 RESID 59 (F): CB 42.971 42.971 42.128 0.843 RESID 59 (F): H 9.295 9.295 7.613 1.682 RESID 60 (A): N 127.537 127.537 127.802 -0.265 RESID 60 (A): HA 3.587 3.587 4.236 -0.649 RESID 60 (A): CA 52.374 52.374 52.392 -0.018 RESID 60 (A): CB 15.473 15.473 17.254 -1.781 RESID 60 (A): H 8.356 8.356 7.789 0.567 RESID 61 (G): N 103.058 103.058 112.765 -9.707 RESID 61 (G): CA 43.787 43.787 44.680 -0.893 RESID 61 (G): H 9.178 9.178 7.834 1.344 RESID 62 (Y): N 120.218 120.218 116.855 3.363 RESID 62 (Y): HA 4.630 4.630 4.202 0.428 RESID 62 (Y): CA 56.577 56.577 58.280 -1.703 RESID 62 (Y): CB 38.892 38.892 35.356 3.536 RESID 62 (Y): H 7.888 7.888 7.603 0.285 RESID 63 (T): N 120.933 120.933 112.625 8.308 RESID 63 (T): HA 4.479 4.479 5.084 -0.605 RESID 63 (T): CA 62.851 62.851 60.497 2.354 RESID 63 (T): CB 67.848 67.848 71.617 -3.769 RESID 63 (T): H 9.108 9.108 7.815 1.293 RESID 64 (V): N 121.039 121.039 123.081 -2.042 RESID 64 (V): HA 4.599 4.599 4.468 0.131 RESID 64 (V): CA 58.867 58.867 59.967 -1.100 RESID 64 (V): CB 33.004 33.004 35.348 -2.344 RESID 64 (V): H 7.782 7.782 8.379 -0.597 RESID 65 (T): N 114.373 114.373 114.917 -0.544 RESID 65 (T): HA 4.452 4.452 4.414 0.038 RESID 65 (T): CA 60.536 60.536 62.435 -1.899 RESID 65 (T): CB 69.037 69.037 69.569 -0.532 RESID 65 (T): H 9.053 9.053 8.295 0.758 RESID 66 (E): N 115.766 115.766 118.912 -3.146 RESID 66 (E): HA 4.563 4.563 4.373 0.190 RESID 66 (E): CA 53.387 53.387 55.797 -2.410 RESID 66 (E): CB 31.565 31.565 30.526 1.039 RESID 66 (E): H 7.345 7.345 7.916 -0.571 RESID 67 (L): N 124.674 124.674 116.280 8.394 RESID 67 (L): HA 3.934 3.934 4.350 -0.416 RESID 67 (L): CA 57.535 57.535 57.591 -0.056 RESID 67 (L): CB 41.053 41.053 40.864 0.189 RESID 67 (L): H 8.906 8.906 8.570 0.336 RESID 68 (A): N 120.493 120.493 121.436 -0.943 RESID 68 (A): HA 4.136 4.136 4.043 0.093 RESID 68 (A): CA 54.674 54.674 54.891 -0.217 RESID 68 (A): CB 16.521 16.521 17.866 -1.345 RESID 68 (A): H 9.022 9.022 7.740 1.282 RESID 69 (A): N 119.695 119.695 121.686 -1.991 RESID 69 (A): HA 4.162 4.162 4.185 -0.023 RESID 69 (A): CA 54.020 54.020 54.442 -0.422 RESID 69 (A): CB 17.663 17.663 18.545 -0.882 RESID 69 (A): H 7.258 7.258 7.611 -0.353 RESID 70 (F): N 119.274 119.274 119.278 -0.004 RESID 70 (F): HA 3.959 3.959 4.063 -0.104 RESID 70 (F): CA 60.960 60.960 61.217 -0.257 RESID 70 (F): CB 38.432 38.432 39.678 -1.246 RESID 70 (F): H 7.769 7.769 7.834 -0.065 RESID 71 (N): N 117.363 117.363 117.838 -0.475 RESID 71 (N): HA 4.102 4.102 4.310 -0.208 RESID 71 (N): CA 54.697 54.697 57.330 -2.633 RESID 71 (N): CB 36.073 36.073 38.688 -2.615 RESID 71 (N): H 8.801 8.801 8.089 0.712 RESID 72 (T): N 119.746 119.746 115.452 4.294 RESID 72 (T): HA 4.220 4.220 4.057 0.163 RESID 72 (T): CA 65.927 65.927 66.225 -0.298 RESID 72 (T): CB 67.600 67.600 68.799 -1.200 RESID 72 (T): H 8.109 8.109 7.313 0.796 RESID 73 (V): N 123.156 123.156 121.952 1.204 RESID 73 (V): HA 3.455 3.455 3.784 -0.329 RESID 73 (V): CA 66.156 66.156 66.589 -0.433 RESID 73 (V): CB 30.336 30.336 31.290 -0.954 RESID 73 (V): H 7.744 7.744 7.507 0.237 RESID 74 (V): N 120.420 120.420 120.164 0.256 RESID 74 (V): HA 3.366 3.366 3.349 0.017 RESID 74 (V): CA 65.598 65.598 66.817 -1.218 RESID 74 (V): CB 30.485 30.485 30.526 -0.041 RESID 74 (V): H 8.154 8.154 8.213 -0.059 RESID 75 (A): N 120.206 120.206 122.228 -2.022 RESID 75 (A): HA 3.995 3.995 4.019 -0.024 RESID 75 (A): CA 53.999 53.999 55.207 -1.208 RESID 75 (A): CB 16.964 16.964 18.447 -1.483 RESID 75 (A): H 7.788 7.788 7.717 0.071 RESID 76 (R): N 114.701 114.701 115.773 -1.072 RESID 76 (R): HA 4.085 4.085 4.147 -0.062 RESID 76 (R): CA 56.982 56.982 57.847 -0.865 RESID 76 (R): CB 30.684 30.684 29.990 0.694 RESID 76 (R): H 7.705 7.705 7.530 0.175 RESID 77 (H): N 112.695 112.695 117.649 -4.954 RESID 77 (H): HA 4.810 4.810 4.473 0.337 RESID 77 (H): CA 56.161 56.161 58.435 -2.275 RESID 77 (H): CB 31.033 31.033 30.169 0.864 RESID 77 (H): H 8.123 8.123 8.122 0.001 RESID 78 (V): N 119.219 119.219 120.359 -1.140 RESID 78 (V): HA 3.893 3.893 3.980 -0.087 RESID 78 (V): CA 63.565 63.565 64.029 -0.464 RESID 78 (V): CB 29.128 29.128 29.615 -0.487 RESID 78 (V): H 8.034 8.034 8.038 -0.004 RESID 79 (R): N 126.908 126.908 126.975 -0.067 RESID 79 (R): CA 51.361 51.361 52.727 -1.366 RESID 79 (R): CB 30.191 30.191 33.828 -3.637 RESID 79 (R): H 7.023 7.023 8.886 -1.863 RESID 80 (P): HA 4.025 4.025 4.515 -0.490 RESID 80 (P): CA 63.570 63.570 63.469 0.101 RESID 80 (P): CB 31.212 31.212 30.977 0.235 RESID 81 (S): N 115.039 115.039 116.598 -1.559 RESID 81 (S): HA 4.047 4.047 3.949 0.098 RESID 81 (S): CA 60.713 60.713 59.071 1.642 RESID 81 (S): H 8.210 8.210 8.467 -0.257 RESID 82 (A): N 123.546 123.546 123.801 -0.255 RESID 82 (A): HA 4.346 4.346 4.450 -0.104 RESID 82 (A): CA 51.506 51.506 51.386 0.120 RESID 82 (A): CB 19.095 19.095 19.579 -0.484 RESID 82 (A): H 7.770 7.770 7.434 0.336 RESID 83 (S): N 116.753 116.753 120.298 -3.545 RESID 83 (S): HA 5.129 5.129 4.911 0.218 RESID 83 (S): CA 56.582 56.582 58.300 -1.718 RESID 83 (S): CB 62.554 62.554 63.882 -1.328 RESID 83 (S): H 8.524 8.524 8.535 -0.011 RESID 84 (I): N 126.985 126.985 126.228 0.757 RESID 84 (I): CA 54.786 54.786 56.995 -2.209 RESID 84 (I): CB 38.424 38.424 40.559 -2.135 RESID 84 (I): H 9.599 9.599 8.235 1.365 RESID 85 (P): HA 4.945 4.945 4.500 0.445 RESID 85 (P): CA 61.554 61.554 62.513 -0.959 RESID 85 (P): CB 31.427 31.427 31.381 0.046 RESID 86 (V): N 123.811 123.811 126.507 -2.696 RESID 86 (V): HA 4.849 4.849 4.246 0.603 RESID 86 (V): CA 59.773 59.773 60.674 -0.901 RESID 86 (V): CB 34.644 34.644 34.805 -0.161 RESID 86 (V): H 9.033 9.033 7.942 1.091 RESID 87 (V): N 127.839 127.839 124.310 3.529 RESID 87 (V): HA 4.972 4.972 4.101 0.871 RESID 87 (V): CA 60.693 60.693 62.060 -1.367 RESID 87 (V): CB 32.418 32.418 32.602 -0.184 RESID 87 (V): H 9.132 9.132 8.265 0.867 RESID 88 (F): N 127.301 127.301 126.846 0.455 RESID 88 (F): HA 5.618 5.618 5.294 0.324 RESID 88 (F): CA 54.211 54.211 56.308 -2.097 RESID 88 (F): CB 41.002 41.002 43.338 -2.336 RESID 88 (F): H 9.248 9.248 8.054 1.194 RESID 89 (S): N 113.734 113.734 113.774 -0.040 RESID 89 (S): HA 5.336 5.336 5.210 0.126 RESID 89 (S): CA 54.452 54.452 57.400 -2.948 RESID 89 (S): CB 64.474 64.474 66.326 -1.852 RESID 89 (S): H 9.689 9.689 8.376 1.313 RESID 90 (R): N 128.114 128.114 123.826 4.288 RESID 90 (R): HA 4.747 4.747 4.508 0.239 RESID 90 (R): CA 54.122 54.122 55.615 -1.493 RESID 90 (R): CB 32.336 32.336 31.474 0.862 RESID 90 (R): H 8.561 8.561 8.247 0.314 RESID 91 (D): N 129.790 129.790 124.879 4.911 RESID 91 (D): HA 4.269 4.269 4.355 -0.086 RESID 91 (D): CA 54.501 54.501 55.496 -0.995 RESID 91 (D): CB 39.081 39.081 38.987 0.094 RESID 91 (D): H 9.461 9.461 9.419 0.042 RESID 92 (G): N 102.404 102.404 104.477 -2.073 RESID 92 (G): CA 44.305 44.305 44.852 -0.547 RESID 92 (G): H 8.391 8.391 8.134 0.257 RESID 93 (V): N 123.090 123.090 121.411 1.679 RESID 93 (V): HA 4.002 4.002 3.945 0.057 RESID 93 (V): CA 61.266 61.266 62.790 -1.524 RESID 93 (V): CB 31.818 31.818 32.758 -0.940 RESID 93 (V): H 7.682 7.682 7.364 0.318 RESID 94 (V): N 128.414 128.414 126.394 2.020 RESID 94 (V): HA 4.134 4.134 3.997 0.137 RESID 94 (V): CA 62.340 62.340 61.504 0.836 RESID 94 (V): CB 30.116 30.116 32.767 -2.651 RESID 94 (V): H 8.400 8.400 8.239 0.161 RESID 95 (M): N 129.196 129.196 128.222 0.974 RESID 95 (M): HA 4.352 4.352 4.970 -0.618 RESID 95 (M): CA 53.674 53.674 54.512 -0.838 RESID 95 (M): CB 36.104 36.104 36.753 -0.649 RESID 95 (M): H 9.100 9.100 8.425 0.675 RESID 96 (S): N 111.540 111.540 115.540 -4.000 RESID 96 (S): HA 5.469 5.469 5.047 0.422 RESID 96 (S): CA 55.830 55.830 57.727 -1.897 RESID 96 (S): CB 65.471 65.471 65.233 0.238 RESID 96 (S): H 8.004 8.004 8.406 -0.402 RESID 97 (A): N 124.079 124.079 128.315 -4.236 RESID 97 (A): HA 4.788 4.788 4.856 -0.068 RESID 97 (A): CA 50.399 50.399 52.278 -1.879 RESID 97 (A): CB 22.544 22.544 22.381 0.163 RESID 97 (A): H 9.145 9.145 8.407 0.738 RESID 98 (T): N 117.342 117.342 118.462 -1.120 RESID 98 (T): HA 4.823 4.823 4.404 0.419 RESID 98 (T): CA 61.053 61.053 63.301 -2.248 RESID 98 (T): CB 69.913 69.913 69.165 0.748 RESID 98 (T): H 8.754 8.754 8.449 0.305 RESID 99 (I): N 125.689 125.689 125.455 0.234 RESID 99 (I): HA 4.111 4.111 4.635 -0.524 RESID 99 (I): CA 59.369 59.369 60.292 -0.923 RESID 99 (I): CB 39.691 39.691 40.343 -0.652 RESID 99 (I): H 8.868 8.868 8.114 0.754 RESID 100 (V): N 129.871 129.871 127.147 2.724 RESID 100 (V): HA 4.666 4.666 4.394 0.272 RESID 100 (V): CA 60.867 60.867 60.467 0.401 RESID 100 (V): CB 29.610 29.610 32.768 -3.158 RESID 100 (V): H 8.818 8.818 8.650 0.168 RESID 101 (V): N 128.299 128.299 124.903 3.396 RESID 101 (V): HA 3.369 3.369 4.483 -1.114 RESID 101 (V): CA 64.327 64.327 61.677 2.650 RESID 101 (V): CB 30.974 30.974 32.316 -1.342 RESID 101 (V): H 8.795 8.795 7.772 1.023 RESID 102 (G): N 115.466 115.466 113.609 1.857 RESID 102 (G): CA 43.680 43.680 44.310 -0.630 RESID 102 (G): H 8.393 8.393 8.568 -0.175 RESID 103 (E): N 119.459 119.459 124.991 -5.532 RESID 103 (E): HA 4.955 4.955 4.433 0.522 RESID 103 (E): CA 54.746 54.746 57.642 -2.896 RESID 103 (E): CB 32.201 32.201 30.200 2.001 RESID 103 (E): H 8.386 8.386 8.636 -0.250 RESID 104 (L): N 123.881 123.881 116.203 7.678 RESID 104 (L): HA 4.700 4.700 4.585 0.115 RESID 104 (L): CA 52.567 52.567 53.432 -0.865 RESID 104 (L): CB 44.058 44.058 44.465 -0.407 RESID 104 (L): H 8.735 8.735 7.698 1.037 N HA C CA CB H RESID 3 (T): -2.867 0.103 ----- -1.025 -0.020 -0.392 RESID 4 (R): -1.828 ----- ----- ----- ----- 0.339 RESID 5 (P): ----- -0.207 ----- 1.980 1.292 ----- RESID 6 (Y): -3.415 -0.007 ----- -1.409 0.287 -0.524 RESID 7 (L): -0.732 ----- ----- ----- -0.816 0.276 RESID 8 (G): ----- ----- ----- 0.578 ----- ----- RESID 9 (F): -0.998 0.370 ----- -0.247 -1.313 -0.437 RESID 10 (R): -2.370 0.025 ----- -1.408 1.060 -0.291 RESID 11 (V): 0.038 0.150 ----- -1.425 -0.493 0.372 RESID 12 (A): -7.049 -0.216 ----- -1.287 1.319 0.823 RESID 13 (V): -2.111 0.516 ----- -1.476 -1.061 -0.039 RESID 14 (G): 1.434 ----- ----- -2.067 ----- 0.821 RESID 15 (R): 0.048 0.417 ----- -1.462 0.350 0.004 RESID 16 (D): 3.371 0.001 ----- -1.674 -0.985 0.197 RESID 17 (S): 0.621 -0.091 ----- -0.725 -1.595 0.141 RESID 18 (S): 1.827 0.137 ----- -0.944 -0.871 0.551 RESID 19 (G): 0.069 ----- ----- -0.882 ----- -0.626 RESID 20 (C): 3.954 -0.206 ----- 0.443 -2.213 0.075 RESID 21 (T): 4.519 0.864 ----- -1.778 1.298 0.576 RESID 22 (T): 0.582 -0.268 ----- -1.404 0.343 0.538 RESID 23 (L): -1.005 -0.167 ----- -1.370 -2.688 0.503 RESID 24 (S): 1.768 0.384 ----- -2.100 -0.397 0.695 RESID 25 (I): -2.173 -0.467 ----- -0.337 -3.808 0.807 RESID 26 (Q): 4.441 0.052 ----- -1.726 0.240 0.631 RESID 27 (E): 1.170 ----- ----- 0.306 -0.332 -0.550 RESID 28 (V): ----- 0.046 ----- -0.497 1.002 ----- RESID 29 (T): 5.401 -0.333 ----- -0.234 -0.426 -0.714 RESID 30 (Q): 10.218 -0.923 ----- 1.610 -1.522 0.700 RESID 31 (T): 3.419 0.970 ----- -2.356 2.483 -0.184 RESID 32 (Y): 0.334 0.156 ----- -3.571 -2.274 1.903 RESID 33 (T): -2.553 -0.238 ----- -1.474 -3.361 0.013 RESID 34 (G): 4.236 ----- ----- -1.741 ----- 0.387 RESID 35 (S): -3.489 -0.329 ----- -0.311 -1.585 -0.029 RESID 36 (N): -1.467 0.135 ----- -1.407 -0.880 -0.283 RESID 37 (G): 6.459 ----- ----- -0.369 ----- 0.624 RESID 38 (G): -0.476 ----- ----- -0.953 ----- -0.072 RESID 39 (A): -1.500 -0.091 ----- -0.882 -1.695 0.346 RESID 40 (D): -0.970 -0.096 ----- 0.059 -0.850 -0.001 RESID 41 (L): 1.464 -0.025 ----- -2.175 -2.619 0.721 RESID 42 (M): 1.743 0.028 ----- -0.556 -0.937 0.309 RESID 43 (G): 2.240 ----- ----- -3.084 ----- -0.093 RESID 44 (P): ----- 0.148 ----- -3.300 0.322 ----- RESID 45 (A): -1.377 -0.187 ----- -1.058 -0.061 -0.794 RESID 46 (F): 3.248 -0.222 ----- 0.600 -0.421 0.479 RESID 47 (A): 2.017 0.012 ----- -0.334 -0.592 1.425 RESID 48 (A): -2.167 0.036 ----- -0.211 -1.242 -0.040 RESID 49 (G): -2.591 ----- ----- -1.025 ----- -0.433 RESID 50 (L): -2.598 -0.597 ----- -1.098 0.451 -0.881 RESID 51 (R): -3.675 ----- ----- -1.551 -0.773 0.530 RESID 52 (V): 0.298 -0.489 ----- 0.803 -1.136 0.014 RESID 53 (G): 1.044 ----- ----- -1.358 ----- 0.046 RESID 54 (D): -0.172 0.161 ----- -0.870 -1.003 0.100 RESID 55 (Q): 1.239 0.256 ----- -1.575 -1.159 0.998 RESID 56 (L): -1.492 -0.356 ----- 0.309 -0.533 0.033 RESID 57 (V): -2.417 0.068 ----- 0.098 -0.674 0.887 RESID 58 (R): 2.408 1.432 ----- -3.021 6.452 0.918 RESID 59 (F): 5.990 0.298 ----- 0.814 0.843 1.682 RESID 60 (A): -0.265 -0.649 ----- -0.018 -1.781 0.567 RESID 61 (G): -9.707 ----- ----- -0.893 ----- 1.344 RESID 62 (Y): 3.363 0.428 ----- -1.703 3.536 0.285 RESID 63 (T): 8.308 -0.605 ----- 2.354 -3.769 1.293 RESID 64 (V): -2.042 0.131 ----- -1.100 -2.344 -0.597 RESID 65 (T): -0.544 0.038 ----- -1.899 -0.532 0.758 RESID 66 (E): -3.146 0.190 ----- -2.410 1.039 -0.571 RESID 67 (L): 8.394 -0.416 ----- -0.056 0.189 0.336 RESID 68 (A): -0.943 0.093 ----- -0.217 -1.345 1.282 RESID 69 (A): -1.991 -0.023 ----- -0.422 -0.882 -0.353 RESID 70 (F): -0.004 -0.104 ----- -0.257 -1.246 -0.065 RESID 71 (N): -0.475 -0.208 ----- -2.633 -2.615 0.712 RESID 72 (T): 4.294 0.163 ----- -0.298 -1.200 0.796 RESID 73 (V): 1.204 -0.329 ----- -0.433 -0.954 0.237 RESID 74 (V): 0.256 0.017 ----- -1.218 -0.041 -0.059 RESID 75 (A): -2.022 -0.024 ----- -1.208 -1.483 0.071 RESID 76 (R): -1.072 -0.062 ----- -0.865 0.694 0.175 RESID 77 (H): -4.954 0.337 ----- -2.275 0.864 0.001 RESID 78 (V): -1.140 -0.087 ----- -0.464 -0.487 -0.004 RESID 79 (R): -0.067 ----- ----- -1.366 -3.637 -1.863 RESID 80 (P): ----- -0.490 ----- 0.101 0.235 ----- RESID 81 (S): -1.559 0.098 ----- 1.642 ----- -0.257 RESID 82 (A): -0.255 -0.104 ----- 0.120 -0.484 0.336 RESID 83 (S): -3.545 0.218 ----- -1.718 -1.328 -0.011 RESID 84 (I): 0.757 ----- ----- -2.209 -2.135 1.365 RESID 85 (P): ----- 0.445 ----- -0.959 0.046 ----- RESID 86 (V): -2.696 0.603 ----- -0.901 -0.161 1.091 RESID 87 (V): 3.529 0.871 ----- -1.367 -0.184 0.867 RESID 88 (F): 0.455 0.324 ----- -2.097 -2.336 1.194 RESID 89 (S): -0.040 0.126 ----- -2.948 -1.852 1.313 RESID 90 (R): 4.288 0.239 ----- -1.493 0.862 0.314 RESID 91 (D): 4.911 -0.086 ----- -0.995 0.094 0.042 RESID 92 (G): -2.073 ----- ----- -0.547 ----- 0.257 RESID 93 (V): 1.679 0.057 ----- -1.524 -0.940 0.318 RESID 94 (V): 2.020 0.137 ----- 0.836 -2.651 0.161 RESID 95 (M): 0.974 -0.618 ----- -0.838 -0.649 0.675 RESID 96 (S): -4.000 0.422 ----- -1.897 0.238 -0.402 RESID 97 (A): -4.236 -0.068 ----- -1.879 0.163 0.738 RESID 98 (T): -1.120 0.419 ----- -2.248 0.748 0.305 RESID 99 (I): 0.234 -0.524 ----- -0.923 -0.652 0.754 RESID 100 (V): 2.724 0.272 ----- 0.401 -3.158 0.168 RESID 101 (V): 3.396 -1.114 ----- 2.650 -1.342 1.023 RESID 102 (G): 1.857 ----- ----- -0.630 ----- -0.175 RESID 103 (E): -5.532 0.522 ----- -2.896 2.001 -0.250 RESID 104 (L): 7.678 0.115 ----- -0.865 -0.407 1.037 DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 97 Average Difference: -0.398 +/- 3.391 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 107 Average Difference: -0.017 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 101 Average Difference: 0.927 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 89 Average Difference: 0.621 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 97 Average Difference: -0.296 +/- 0.616 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 117.504 5.107 RESID 2 (L): HA 4.392 4.392 4.769 -0.377 RESID 2 (L): CA 54.332 54.332 54.354 -0.022 RESID 2 (L): CB 41.317 41.317 45.634 -4.317 RESID 2 (L): H 8.535 8.535 8.378 0.157 RESID 3 (T): N 112.475 112.475 113.457 -0.982 RESID 3 (T): HA 4.777 4.777 4.595 0.182 RESID 3 (T): CA 59.259 59.259 60.052 -0.793 RESID 3 (T): CB 70.185 70.185 70.647 -0.462 RESID 3 (T): H 7.903 7.903 8.518 -0.615 RESID 4 (R): N 120.183 120.183 124.028 -3.845 RESID 4 (R): H 8.809 8.809 8.615 0.194 RESID 5 (P): HA 4.372 4.372 4.410 -0.038 RESID 5 (P): CA 65.017 65.017 64.849 0.168 RESID 5 (P): CB 31.588 31.588 32.275 -0.687 RESID 6 (Y): N 120.727 120.727 119.007 1.720 RESID 6 (Y): HA 4.634 4.634 4.475 0.159 RESID 6 (Y): CA 56.076 56.076 57.372 -1.296 RESID 6 (Y): CB 41.054 41.054 39.572 1.482 RESID 6 (Y): H 7.530 7.530 7.873 -0.343 RESID 7 (L): N 126.575 126.575 118.281 8.294 RESID 7 (L): CB 42.407 42.407 43.174 -0.767 RESID 7 (L): H 8.500 8.500 8.053 0.447 RESID 8 (G): CA 45.707 45.707 44.643 1.064 RESID 9 (F): N 114.612 114.612 116.786 -2.174 RESID 9 (F): HA 5.358 5.358 4.758 0.600 RESID 9 (F): CA 55.262 55.262 56.388 -1.126 RESID 9 (F): CB 39.454 39.454 41.803 -2.349 RESID 9 (F): H 7.102 7.102 7.307 -0.205 RESID 10 (R): N 117.800 117.800 121.302 -3.502 RESID 10 (R): HA 4.671 4.671 4.552 0.119 RESID 10 (R): CA 53.399 53.399 54.726 -1.327 RESID 10 (R): CB 33.815 33.815 33.041 0.774 RESID 10 (R): H 8.206 8.206 8.434 -0.228 RESID 11 (V): N 117.216 117.216 121.204 -3.988 RESID 11 (V): HA 5.167 5.167 4.875 0.292 RESID 11 (V): CA 58.190 58.190 60.022 -1.832 RESID 11 (V): CB 33.875 33.875 35.002 -1.127 RESID 11 (V): H 8.601 8.601 8.369 0.232 RESID 12 (A): N 123.025 123.025 131.459 -8.434 RESID 12 (A): HA 4.580 4.580 4.793 -0.213 RESID 12 (A): CA 49.543 49.543 50.948 -1.405 RESID 12 (A): CB 21.782 21.782 20.887 0.895 RESID 12 (A): H 8.861 8.861 8.175 0.686 RESID 13 (V): N 121.395 121.395 124.380 -2.985 RESID 13 (V): HA 4.551 4.551 4.087 0.464 RESID 13 (V): CA 61.283 61.283 61.713 -0.430 RESID 13 (V): CB 31.694 31.694 32.385 -0.691 RESID 13 (V): H 8.585 8.585 8.602 -0.017 RESID 14 (G): N 117.546 117.546 116.141 1.405 RESID 14 (G): CA 43.384 43.384 45.151 -1.767 RESID 14 (G): H 8.789 8.789 7.855 0.934 RESID 15 (R): N 120.075 120.075 120.201 -0.126 RESID 15 (R): HA 5.110 5.110 4.705 0.405 RESID 15 (R): CA 53.893 53.893 55.337 -1.444 RESID 15 (R): CB 32.756 32.756 32.364 0.392 RESID 15 (R): H 8.299 8.299 8.362 -0.063 RESID 16 (D): N 123.872 123.872 121.158 2.714 RESID 16 (D): HA 4.745 4.745 4.872 -0.127 RESID 16 (D): CA 51.371 51.371 53.153 -1.782 RESID 16 (D): CB 40.752 40.752 42.056 -1.304 RESID 16 (D): H 8.619 8.619 8.483 0.136 RESID 17 (S): N 114.309 114.309 114.899 -0.590 RESID 17 (S): HA 4.196 4.196 4.276 -0.080 RESID 17 (S): CA 59.950 59.950 60.665 -0.715 RESID 17 (S): CB 61.825 61.825 63.350 -1.525 RESID 17 (S): H 8.624 8.624 8.612 0.012 RESID 18 (S): N 117.903 117.903 116.218 1.685 RESID 18 (S): HA 4.597 4.597 4.477 0.120 RESID 18 (S): CA 57.732 57.732 59.783 -2.051 RESID 18 (S): CB 63.470 63.470 63.739 -0.269 RESID 18 (S): H 8.385 8.385 7.928 0.457 RESID 19 (G): N 109.883 109.883 109.191 0.692 RESID 19 (G): CA 44.171 44.171 45.052 -0.881 RESID 19 (G): H 8.214 8.214 8.427 -0.213 RESID 20 (C): N 122.167 122.167 117.359 4.808 RESID 20 (C): HA 4.488 4.488 4.691 -0.203 RESID 20 (C): CA 58.037 58.037 58.023 0.014 RESID 20 (C): CB 26.685 26.685 28.458 -1.773 RESID 20 (C): H 8.286 8.286 8.208 0.078 RESID 21 (T): N 119.387 119.387 114.518 4.869 RESID 21 (T): HA 4.764 4.764 3.973 0.791 RESID 21 (T): CA 61.953 61.953 63.385 -1.432 RESID 21 (T): CB 68.795 68.795 68.261 0.534 RESID 21 (T): H 8.626 8.626 7.851 0.775 RESID 22 (T): N 116.611 116.611 115.662 0.949 RESID 22 (T): HA 4.513 4.513 4.676 -0.163 RESID 22 (T): CA 58.918 58.918 59.836 -0.917 RESID 22 (T): CB 71.128 71.128 70.784 0.344 RESID 22 (T): H 8.343 8.343 8.056 0.287 RESID 23 (L): N 122.893 122.893 123.988 -1.095 RESID 23 (L): HA 4.932 4.932 4.903 0.029 RESID 23 (L): CA 52.487 52.487 53.832 -1.345 RESID 23 (L): CB 42.265 42.265 45.005 -2.740 RESID 23 (L): H 9.157 9.157 8.600 0.557 RESID 24 (S): N 116.771 116.771 114.369 2.402 RESID 24 (S): HA 5.173 5.173 4.758 0.415 RESID 24 (S): CA 55.247 55.247 57.114 -1.867 RESID 24 (S): CB 64.841 64.841 65.269 -0.428 RESID 24 (S): H 8.656 8.656 7.957 0.699 RESID 25 (I): N 122.747 122.747 124.228 -1.481 RESID 25 (I): HA 4.031 4.031 4.344 -0.313 RESID 25 (I): CA 61.270 61.270 60.442 0.828 RESID 25 (I): CB 34.649 34.649 40.062 -5.413 RESID 25 (I): H 9.023 9.023 8.596 0.427 RESID 26 (Q): N 129.779 129.779 127.070 2.709 RESID 26 (Q): HA 4.429 4.429 4.457 -0.028 RESID 26 (Q): CA 54.587 54.587 56.897 -2.310 RESID 26 (Q): CB 30.276 30.276 30.351 -0.075 RESID 26 (Q): H 9.093 9.093 8.526 0.567 RESID 27 (E): N 118.722 118.722 116.468 2.254 RESID 27 (E): CA 54.964 54.964 54.687 0.277 RESID 27 (E): CB 33.022 33.022 33.685 -0.663 RESID 27 (E): H 7.479 7.479 7.924 -0.445 RESID 28 (V): HA 4.443 4.443 4.464 -0.021 RESID 28 (V): CA 61.155 61.155 61.055 0.100 RESID 28 (V): CB 33.680 33.680 33.476 0.204 RESID 29 (T): N 124.459 124.459 116.753 7.706 RESID 29 (T): HA 4.183 4.183 4.522 -0.339 RESID 29 (T): CA 62.474 62.474 61.456 1.018 RESID 29 (T): CB 68.811 68.811 68.784 0.027 RESID 29 (T): H 8.009 8.009 8.281 -0.272 RESID 30 (Q): N 130.053 130.053 119.623 10.430 RESID 30 (Q): HA 3.522 3.522 4.521 -0.999 RESID 30 (Q): CA 58.886 58.886 56.768 2.118 RESID 30 (Q): CB 27.305 27.305 28.222 -0.917 RESID 30 (Q): H 9.321 9.321 8.343 0.978 RESID 31 (T): N 111.234 111.234 108.396 2.838 RESID 31 (T): HA 5.509 5.509 4.467 1.042 RESID 31 (T): CA 58.798 58.798 61.443 -2.645 RESID 31 (T): CB 71.374 71.374 69.521 1.853 RESID 31 (T): H 7.630 7.630 7.763 -0.133 RESID 32 (Y): N 121.998 121.998 121.758 0.240 RESID 32 (Y): HA 4.803 4.803 4.675 0.128 RESID 32 (Y): CA 54.799 54.799 57.911 -3.112 RESID 32 (Y): CB 39.718 39.718 41.575 -1.857 RESID 32 (Y): H 9.359 9.359 7.561 1.798 RESID 33 (T): N 114.039 114.039 113.824 0.215 RESID 33 (T): HA 4.390 4.390 4.645 -0.255 RESID 33 (T): CA 59.896 59.896 61.706 -1.810 RESID 33 (T): CB 69.135 69.135 72.374 -3.239 RESID 33 (T): H 7.985 7.985 8.263 -0.278 RESID 34 (G): N 113.445 113.445 109.835 3.610 RESID 34 (G): CA 44.072 44.072 45.988 -1.916 RESID 34 (G): H 8.698 8.698 8.612 0.086 RESID 35 (S): N 113.837 113.837 117.200 -3.363 RESID 35 (S): HA 4.264 4.264 4.675 -0.411 RESID 35 (S): CA 57.651 57.651 57.445 0.206 RESID 35 (S): CB 63.056 63.056 64.177 -1.121 RESID 35 (S): H 8.039 8.039 7.895 0.144 RESID 36 (N): N 119.749 119.749 122.498 -2.749 RESID 36 (N): HA 4.584 4.584 4.516 0.068 RESID 36 (N): CA 52.781 52.781 54.540 -1.759 RESID 36 (N): CB 37.186 37.186 37.789 -0.603 RESID 36 (N): H 8.767 8.767 9.017 -0.250 RESID 37 (G): N 110.628 110.628 103.385 7.243 RESID 37 (G): CA 44.585 44.585 45.057 -0.472 RESID 37 (G): H 8.496 8.496 7.821 0.675 RESID 38 (G): N 108.654 108.654 109.265 -0.611 RESID 38 (G): CA 44.100 44.100 45.468 -1.368 RESID 38 (G): H 7.955 7.955 7.910 0.045 RESID 39 (A): N 123.326 123.326 125.151 -1.825 RESID 39 (A): HA 4.211 4.211 4.326 -0.115 RESID 39 (A): CA 50.838 50.838 51.635 -0.797 RESID 39 (A): CB 18.729 18.729 20.236 -1.507 RESID 39 (A): H 8.028 8.028 7.690 0.338 RESID 40 (D): N 119.573 119.573 120.437 -0.864 RESID 40 (D): HA 4.387 4.387 4.542 -0.155 RESID 40 (D): CA 53.994 53.994 54.352 -0.359 RESID 40 (D): CB 39.627 39.627 40.654 -1.027 RESID 40 (D): H 8.261 8.261 8.399 -0.138 RESID 41 (L): N 123.899 123.899 123.077 0.822 RESID 41 (L): HA 4.442 4.442 4.416 0.026 RESID 41 (L): CA 52.221 52.221 54.524 -2.303 RESID 41 (L): CB 43.009 43.009 45.774 -2.765 RESID 41 (L): H 8.663 8.663 8.021 0.642 RESID 42 (M): N 119.684 119.684 118.708 0.976 RESID 42 (M): HA 4.730 4.730 4.701 0.029 RESID 42 (M): CA 54.695 54.695 54.725 -0.030 RESID 42 (M): CB 32.194 32.194 32.484 -0.291 RESID 42 (M): H 8.553 8.553 8.131 0.422 RESID 43 (G): N 113.052 113.052 113.772 -0.720 RESID 43 (G): CA 43.378 43.378 46.340 -2.962 RESID 43 (G): H 8.618 8.618 8.622 -0.004 RESID 44 (P): HA 4.720 4.720 4.473 0.247 RESID 44 (P): CA 61.231 61.231 64.487 -3.256 RESID 44 (P): CB 31.953 31.953 31.501 0.452 RESID 45 (A): N 120.693 120.693 121.559 -0.866 RESID 45 (A): HA 3.984 3.984 4.301 -0.317 RESID 45 (A): CA 53.804 53.804 54.653 -0.849 RESID 45 (A): CB 17.967 17.967 18.529 -0.562 RESID 45 (A): H 7.524 7.524 8.235 -0.711 RESID 46 (F): N 122.306 122.306 117.169 5.137 RESID 46 (F): HA 3.962 3.962 4.399 -0.437 RESID 46 (F): CA 60.326 60.326 59.090 1.236 RESID 46 (F): CB 38.620 38.620 38.967 -0.347 RESID 46 (F): H 8.603 8.603 7.763 0.840 RESID 47 (A): N 123.253 123.253 121.958 1.295 RESID 47 (A): HA 4.088 4.088 4.102 -0.014 RESID 47 (A): CA 53.951 53.951 54.591 -0.640 RESID 47 (A): CB 17.647 17.647 18.179 -0.532 RESID 47 (A): H 9.199 9.199 7.595 1.604 RESID 48 (A): N 117.571 117.571 118.845 -1.274 RESID 48 (A): HA 4.303 4.303 4.262 0.041 RESID 48 (A): CA 51.687 51.687 52.001 -0.314 RESID 48 (A): CB 18.772 18.772 20.025 -1.253 RESID 48 (A): H 7.262 7.262 7.910 -0.648 RESID 49 (G): N 103.229 103.229 106.013 -2.784 RESID 49 (G): CA 43.619 43.619 44.564 -0.945 RESID 49 (G): H 7.461 7.461 7.583 -0.122 RESID 50 (L): N 120.470 120.470 121.733 -1.263 RESID 50 (L): HA 3.518 3.518 4.108 -0.590 RESID 50 (L): CA 54.412 54.412 55.809 -1.397 RESID 50 (L): CB 40.955 40.955 41.158 -0.203 RESID 50 (L): H 7.224 7.224 7.667 -0.443 RESID 51 (R): N 119.645 119.645 124.016 -4.371 RESID 51 (R): CA 52.491 52.491 54.111 -1.619 RESID 51 (R): CB 33.816 33.816 34.300 -0.484 RESID 51 (R): H 8.678 8.678 8.103 0.575 RESID 52 (V): N 119.995 119.995 118.327 1.668 RESID 52 (V): HA 3.223 3.223 3.915 -0.692 RESID 52 (V): CA 64.218 64.218 62.802 1.416 RESID 52 (V): CB 30.149 30.149 31.652 -1.503 RESID 52 (V): H 8.482 8.482 8.397 0.085 RESID 53 (G): N 117.052 117.052 115.136 1.916 RESID 53 (G): CA 43.425 43.425 44.712 -1.287 RESID 53 (G): H 9.122 9.122 8.701 0.421 RESID 54 (D): N 124.203 124.203 122.944 1.259 RESID 54 (D): HA 4.833 4.833 4.905 -0.072 RESID 54 (D): CA 54.734 54.734 54.391 0.343 RESID 54 (D): CB 40.279 40.279 41.635 -1.356 RESID 54 (D): H 7.848 7.848 7.674 0.174 RESID 55 (Q): N 121.703 121.703 123.720 -2.017 RESID 55 (Q): HA 4.867 4.867 4.371 0.496 RESID 55 (Q): CA 53.526 53.526 56.049 -2.523 RESID 55 (Q): CB 29.032 29.032 29.550 -0.519 RESID 55 (Q): H 9.158 9.158 8.170 0.988 RESID 56 (L): N 124.733 124.733 124.330 0.403 RESID 56 (L): HA 4.187 4.187 3.978 0.209 RESID 56 (L): CA 55.195 55.195 54.251 0.944 RESID 56 (L): CB 42.013 42.013 41.935 0.078 RESID 56 (L): H 8.770 8.770 8.631 0.139 RESID 57 (V): N 123.383 123.383 119.152 4.231 RESID 57 (V): HA 4.308 4.308 4.406 -0.098 RESID 57 (V): CA 63.143 63.143 61.849 1.294 RESID 57 (V): CB 32.635 32.635 33.423 -0.788 RESID 57 (V): H 8.889 8.889 7.794 1.095 RESID 58 (R): N 118.094 118.094 120.208 -2.114 RESID 58 (R): HA 5.338 5.338 3.961 1.377 RESID 58 (R): CA 54.212 54.212 57.393 -3.181 RESID 58 (R): CB 34.613 34.613 29.015 5.598 RESID 58 (R): H 8.531 8.531 7.539 0.992 RESID 59 (F): N 123.332 123.332 117.069 6.263 RESID 59 (F): HA 4.935 4.935 4.565 0.370 RESID 59 (F): CA 56.856 56.856 56.440 0.416 RESID 59 (F): CB 42.971 42.971 42.347 0.624 RESID 59 (F): H 9.295 9.295 7.601 1.694 RESID 60 (A): N 127.537 127.537 126.462 1.075 RESID 60 (A): HA 3.587 3.587 4.054 -0.468 RESID 60 (A): CA 52.374 52.374 52.200 0.174 RESID 60 (A): CB 15.473 15.473 17.628 -2.155 RESID 60 (A): H 8.356 8.356 7.713 0.643 RESID 61 (G): N 103.058 103.058 111.157 -8.099 RESID 61 (G): CA 43.787 43.787 44.783 -0.996 RESID 61 (G): H 9.178 9.178 7.973 1.205 RESID 62 (Y): N 120.218 120.218 116.854 3.364 RESID 62 (Y): HA 4.630 4.630 4.177 0.453 RESID 62 (Y): CA 56.577 56.577 58.305 -1.728 RESID 62 (Y): CB 38.892 38.892 35.053 3.840 RESID 62 (Y): H 7.888 7.888 7.594 0.294 RESID 63 (T): N 120.933 120.933 112.079 8.854 RESID 63 (T): HA 4.479 4.479 4.809 -0.330 RESID 63 (T): CA 62.851 62.851 60.296 2.555 RESID 63 (T): CB 67.848 67.848 71.851 -4.003 RESID 63 (T): H 9.108 9.108 7.663 1.445 RESID 64 (V): N 121.039 121.039 123.811 -2.772 RESID 64 (V): HA 4.599 4.599 4.422 0.177 RESID 64 (V): CA 58.867 58.867 61.021 -2.154 RESID 64 (V): CB 33.004 33.004 35.280 -2.276 RESID 64 (V): H 7.782 7.782 8.503 -0.721 RESID 65 (T): N 114.373 114.373 118.780 -4.407 RESID 65 (T): HA 4.452 4.452 4.329 0.123 RESID 65 (T): CA 60.536 60.536 63.827 -3.291 RESID 65 (T): CB 69.037 69.037 69.213 -0.176 RESID 65 (T): H 9.053 9.053 8.345 0.708 RESID 66 (E): N 115.766 115.766 117.956 -2.190 RESID 66 (E): HA 4.563 4.563 4.457 0.106 RESID 66 (E): CA 53.387 53.387 56.059 -2.672 RESID 66 (E): CB 31.565 31.565 30.416 1.149 RESID 66 (E): H 7.345 7.345 7.627 -0.282 RESID 67 (L): N 124.674 124.674 118.411 6.263 RESID 67 (L): HA 3.934 3.934 4.486 -0.552 RESID 67 (L): CA 57.535 57.535 57.858 -0.324 RESID 67 (L): CB 41.053 41.053 40.233 0.820 RESID 67 (L): H 8.906 8.906 8.495 0.411 RESID 68 (A): N 120.493 120.493 121.568 -1.075 RESID 68 (A): HA 4.136 4.136 3.943 0.193 RESID 68 (A): CA 54.674 54.674 55.016 -0.342 RESID 68 (A): CB 16.521 16.521 17.928 -1.407 RESID 68 (A): H 9.022 9.022 8.368 0.654 RESID 69 (A): N 119.695 119.695 121.378 -1.683 RESID 69 (A): HA 4.162 4.162 4.152 0.010 RESID 69 (A): CA 54.020 54.020 54.351 -0.331 RESID 69 (A): CB 17.663 17.663 18.528 -0.865 RESID 69 (A): H 7.258 7.258 7.566 -0.308 RESID 70 (F): N 119.274 119.274 119.466 -0.192 RESID 70 (F): HA 3.959 3.959 4.143 -0.184 RESID 70 (F): CA 60.960 60.960 61.349 -0.389 RESID 70 (F): CB 38.432 38.432 39.614 -1.182 RESID 70 (F): H 7.769 7.769 7.978 -0.209 RESID 71 (N): N 117.363 117.363 117.880 -0.517 RESID 71 (N): HA 4.102 4.102 4.537 -0.435 RESID 71 (N): CA 54.697 54.697 57.480 -2.783 RESID 71 (N): CB 36.073 36.073 38.758 -2.685 RESID 71 (N): H 8.801 8.801 8.428 0.373 RESID 72 (T): N 119.746 119.746 116.196 3.550 RESID 72 (T): HA 4.220 4.220 4.102 0.118 RESID 72 (T): CA 65.927 65.927 66.314 -0.387 RESID 72 (T): CB 67.600 67.600 68.746 -1.146 RESID 72 (T): H 8.109 8.109 7.457 0.652 RESID 73 (V): N 123.156 123.156 121.706 1.450 RESID 73 (V): HA 3.455 3.455 3.701 -0.246 RESID 73 (V): CA 66.156 66.156 66.292 -0.136 RESID 73 (V): CB 30.336 30.336 30.922 -0.586 RESID 73 (V): H 7.744 7.744 7.281 0.463 RESID 74 (V): N 120.420 120.420 120.583 -0.163 RESID 74 (V): HA 3.366 3.366 3.577 -0.211 RESID 74 (V): CA 65.598 65.598 65.050 0.548 RESID 74 (V): CB 30.485 30.485 30.926 -0.441 RESID 74 (V): H 8.154 8.154 8.250 -0.096 RESID 75 (A): N 120.206 120.206 122.458 -2.252 RESID 75 (A): HA 3.995 3.995 4.040 -0.045 RESID 75 (A): CA 53.999 53.999 55.090 -1.091 RESID 75 (A): CB 16.964 16.964 18.423 -1.459 RESID 75 (A): H 7.788 7.788 7.700 0.088 RESID 76 (R): N 114.701 114.701 115.858 -1.157 RESID 76 (R): HA 4.085 4.085 4.209 -0.124 RESID 76 (R): CA 56.982 56.982 57.788 -0.806 RESID 76 (R): CB 30.684 30.684 30.099 0.585 RESID 76 (R): H 7.705 7.705 7.609 0.096 RESID 77 (H): N 112.695 112.695 118.596 -5.901 RESID 77 (H): HA 4.810 4.810 4.496 0.314 RESID 77 (H): CA 56.161 56.161 56.380 -0.219 RESID 77 (H): CB 31.033 31.033 30.290 0.743 RESID 77 (H): H 8.123 8.123 8.023 0.100 RESID 78 (V): N 119.219 119.219 121.487 -2.268 RESID 78 (V): HA 3.893 3.893 3.843 0.050 RESID 78 (V): CA 63.565 63.565 64.680 -1.115 RESID 78 (V): CB 29.128 29.128 30.408 -1.280 RESID 78 (V): H 8.034 8.034 8.059 -0.025 RESID 79 (R): N 126.908 126.908 125.878 1.030 RESID 79 (R): CA 51.361 51.361 52.623 -1.262 RESID 79 (R): CB 30.191 30.191 34.206 -4.015 RESID 79 (R): H 7.023 7.023 8.438 -1.415 RESID 80 (P): HA 4.025 4.025 4.454 -0.429 RESID 80 (P): CA 63.570 63.570 63.500 0.070 RESID 80 (P): CB 31.212 31.212 31.254 -0.042 RESID 81 (S): N 115.039 115.039 116.884 -1.845 RESID 81 (S): HA 4.047 4.047 4.014 0.033 RESID 81 (S): CA 60.713 60.713 58.981 1.732 RESID 81 (S): H 8.210 8.210 8.569 -0.359 RESID 82 (A): N 123.546 123.546 123.676 -0.130 RESID 82 (A): HA 4.346 4.346 4.496 -0.150 RESID 82 (A): CA 51.506 51.506 51.223 0.283 RESID 82 (A): CB 19.095 19.095 19.542 -0.447 RESID 82 (A): H 7.770 7.770 7.435 0.335 RESID 83 (S): N 116.753 116.753 119.346 -2.593 RESID 83 (S): HA 5.129 5.129 4.831 0.298 RESID 83 (S): CA 56.582 56.582 58.497 -1.915 RESID 83 (S): CB 62.554 62.554 64.359 -1.805 RESID 83 (S): H 8.524 8.524 8.465 0.059 RESID 84 (I): N 126.985 126.985 124.042 2.943 RESID 84 (I): CA 54.786 54.786 58.268 -3.482 RESID 84 (I): CB 38.424 38.424 41.682 -3.258 RESID 84 (I): H 9.599 9.599 8.288 1.311 RESID 85 (P): HA 4.945 4.945 4.527 0.418 RESID 85 (P): CA 61.554 61.554 62.637 -1.083 RESID 85 (P): CB 31.427 31.427 31.354 0.073 RESID 86 (V): N 123.811 123.811 125.877 -2.066 RESID 86 (V): HA 4.849 4.849 4.337 0.512 RESID 86 (V): CA 59.773 59.773 60.347 -0.575 RESID 86 (V): CB 34.644 34.644 34.997 -0.353 RESID 86 (V): H 9.033 9.033 8.307 0.726 RESID 87 (V): N 127.839 127.839 123.465 4.374 RESID 87 (V): HA 4.972 4.972 4.247 0.725 RESID 87 (V): CA 60.693 60.693 62.902 -2.209 RESID 87 (V): CB 32.418 32.418 31.796 0.622 RESID 87 (V): H 9.132 9.132 8.472 0.660 RESID 88 (F): N 127.301 127.301 128.104 -0.803 RESID 88 (F): HA 5.618 5.618 5.356 0.262 RESID 88 (F): CA 54.211 54.211 56.617 -2.406 RESID 88 (F): CB 41.002 41.002 43.542 -2.540 RESID 88 (F): H 9.248 9.248 8.315 0.933 RESID 89 (S): N 113.734 113.734 114.920 -1.186 RESID 89 (S): HA 5.336 5.336 5.210 0.126 RESID 89 (S): CA 54.452 54.452 57.084 -2.632 RESID 89 (S): CB 64.474 64.474 66.325 -1.851 RESID 89 (S): H 9.689 9.689 8.284 1.405 RESID 90 (R): N 128.114 128.114 123.748 4.366 RESID 90 (R): HA 4.747 4.747 4.583 0.164 RESID 90 (R): CA 54.122 54.122 55.639 -1.517 RESID 90 (R): CB 32.336 32.336 32.031 0.305 RESID 90 (R): H 8.561 8.561 8.110 0.451 RESID 91 (D): N 129.790 129.790 124.224 5.566 RESID 91 (D): HA 4.269 4.269 4.435 -0.166 RESID 91 (D): CA 54.501 54.501 55.421 -0.920 RESID 91 (D): CB 39.081 39.081 38.990 0.091 RESID 91 (D): H 9.461 9.461 9.025 0.436 RESID 92 (G): N 102.404 102.404 102.077 0.327 RESID 92 (G): CA 44.305 44.305 44.931 -0.626 RESID 92 (G): H 8.391 8.391 8.190 0.201 RESID 93 (V): N 123.090 123.090 121.378 1.712 RESID 93 (V): HA 4.002 4.002 3.881 0.121 RESID 93 (V): CA 61.266 61.266 63.499 -2.233 RESID 93 (V): CB 31.818 31.818 32.654 -0.836 RESID 93 (V): H 7.682 7.682 7.305 0.377 RESID 94 (V): N 128.414 128.414 127.580 0.834 RESID 94 (V): HA 4.134 4.134 4.004 0.130 RESID 94 (V): CA 62.340 62.340 61.110 1.230 RESID 94 (V): CB 30.116 30.116 32.766 -2.650 RESID 94 (V): H 8.400 8.400 8.290 0.110 RESID 95 (M): N 129.196 129.196 129.208 -0.012 RESID 95 (M): HA 4.352 4.352 4.929 -0.577 RESID 95 (M): CA 53.674 53.674 54.355 -0.681 RESID 95 (M): CB 36.104 36.104 36.938 -0.834 RESID 95 (M): H 9.100 9.100 8.402 0.698 RESID 96 (S): N 111.540 111.540 118.223 -6.683 RESID 96 (S): HA 5.469 5.469 5.026 0.443 RESID 96 (S): CA 55.830 55.830 57.280 -1.450 RESID 96 (S): CB 65.471 65.471 64.675 0.796 RESID 96 (S): H 8.004 8.004 8.397 -0.393 RESID 97 (A): N 124.079 124.079 129.248 -5.169 RESID 97 (A): HA 4.788 4.788 4.730 0.058 RESID 97 (A): CA 50.399 50.399 51.989 -1.590 RESID 97 (A): CB 22.544 22.544 21.923 0.621 RESID 97 (A): H 9.145 9.145 8.336 0.809 RESID 98 (T): N 117.342 117.342 118.086 -0.744 RESID 98 (T): HA 4.823 4.823 4.559 0.264 RESID 98 (T): CA 61.053 61.053 62.029 -0.976 RESID 98 (T): CB 69.913 69.913 69.108 0.805 RESID 98 (T): H 8.754 8.754 8.386 0.368 RESID 99 (I): N 125.689 125.689 123.711 1.978 RESID 99 (I): HA 4.111 4.111 4.638 -0.527 RESID 99 (I): CA 59.369 59.369 60.096 -0.727 RESID 99 (I): CB 39.691 39.691 40.368 -0.677 RESID 99 (I): H 8.868 8.868 8.107 0.761 RESID 100 (V): N 129.871 129.871 125.953 3.918 RESID 100 (V): HA 4.666 4.666 4.201 0.465 RESID 100 (V): CA 60.867 60.867 61.957 -1.090 RESID 100 (V): CB 29.610 29.610 31.723 -2.113 RESID 100 (V): H 8.818 8.818 8.628 0.190 RESID 101 (V): N 128.299 128.299 123.291 5.008 RESID 101 (V): HA 3.369 3.369 4.448 -1.079 RESID 101 (V): CA 64.327 64.327 60.264 4.062 RESID 101 (V): CB 30.974 30.974 31.423 -0.449 RESID 101 (V): H 8.795 8.795 7.659 1.136 RESID 102 (G): N 115.466 115.466 114.178 1.288 RESID 102 (G): CA 43.680 43.680 44.175 -0.495 RESID 102 (G): H 8.393 8.393 8.477 -0.084 RESID 103 (E): N 119.459 119.459 125.035 -5.576 RESID 103 (E): HA 4.955 4.955 4.421 0.534 RESID 103 (E): CA 54.746 54.746 57.739 -2.993 RESID 103 (E): CB 32.201 32.201 30.385 1.816 RESID 103 (E): H 8.386 8.386 8.405 -0.019 RESID 104 (L): N 123.881 123.881 118.671 5.210 RESID 104 (L): HA 4.700 4.700 4.617 0.083 RESID 104 (L): CA 52.567 52.567 53.519 -0.952 RESID 104 (L): CB 44.058 44.058 41.511 2.546 RESID 104 (L): H 8.735 8.735 7.847 0.888 N HA C CA CB H RESID 3 (T): -0.982 0.182 ----- -0.793 -0.462 -0.615 RESID 4 (R): -3.845 ----- ----- ----- ----- 0.194 RESID 5 (P): ----- -0.038 ----- 0.168 -0.687 ----- RESID 6 (Y): 1.720 0.159 ----- -1.296 1.482 -0.343 RESID 7 (L): 8.294 ----- ----- ----- -0.767 0.447 RESID 8 (G): ----- ----- ----- 1.064 ----- ----- RESID 9 (F): -2.174 0.600 ----- -1.126 -2.349 -0.205 RESID 10 (R): -3.502 0.119 ----- -1.327 0.774 -0.228 RESID 11 (V): -3.988 0.292 ----- -1.832 -1.127 0.232 RESID 12 (A): -8.434 -0.213 ----- -1.405 0.895 0.686 RESID 13 (V): -2.985 0.464 ----- -0.430 -0.691 -0.017 RESID 14 (G): 1.405 ----- ----- -1.767 ----- 0.934 RESID 15 (R): -0.126 0.405 ----- -1.444 0.392 -0.063 RESID 16 (D): 2.714 -0.127 ----- -1.782 -1.304 0.136 RESID 17 (S): -0.590 -0.080 ----- -0.715 -1.525 0.012 RESID 18 (S): 1.685 0.120 ----- -2.051 -0.269 0.457 RESID 19 (G): 0.692 ----- ----- -0.881 ----- -0.213 RESID 20 (C): 4.808 -0.203 ----- 0.014 -1.773 0.078 RESID 21 (T): 4.869 0.791 ----- -1.432 0.534 0.775 RESID 22 (T): 0.949 -0.163 ----- -0.917 0.344 0.287 RESID 23 (L): -1.095 0.029 ----- -1.345 -2.740 0.557 RESID 24 (S): 2.402 0.415 ----- -1.867 -0.428 0.699 RESID 25 (I): -1.481 -0.313 ----- 0.828 -5.413 0.427 RESID 26 (Q): 2.709 -0.028 ----- -2.310 -0.075 0.567 RESID 27 (E): 2.254 ----- ----- 0.277 -0.663 -0.445 RESID 28 (V): ----- -0.021 ----- 0.100 0.204 ----- RESID 29 (T): 7.706 -0.339 ----- 1.018 0.027 -0.272 RESID 30 (Q): 10.430 -0.999 ----- 2.118 -0.917 0.978 RESID 31 (T): 2.838 1.042 ----- -2.645 1.853 -0.133 RESID 32 (Y): 0.240 0.128 ----- -3.112 -1.857 1.798 RESID 33 (T): 0.215 -0.255 ----- -1.810 -3.239 -0.278 RESID 34 (G): 3.610 ----- ----- -1.916 ----- 0.086 RESID 35 (S): -3.363 -0.411 ----- 0.206 -1.121 0.144 RESID 36 (N): -2.749 0.068 ----- -1.759 -0.603 -0.250 RESID 37 (G): 7.243 ----- ----- -0.472 ----- 0.675 RESID 38 (G): -0.611 ----- ----- -1.368 ----- 0.045 RESID 39 (A): -1.825 -0.115 ----- -0.797 -1.507 0.338 RESID 40 (D): -0.864 -0.155 ----- -0.359 -1.027 -0.138 RESID 41 (L): 0.822 0.026 ----- -2.303 -2.765 0.642 RESID 42 (M): 0.976 0.029 ----- -0.030 -0.291 0.422 RESID 43 (G): -0.720 ----- ----- -2.962 ----- -0.004 RESID 44 (P): ----- 0.247 ----- -3.256 0.452 ----- RESID 45 (A): -0.866 -0.317 ----- -0.849 -0.562 -0.711 RESID 46 (F): 5.137 -0.437 ----- 1.236 -0.347 0.840 RESID 47 (A): 1.295 -0.014 ----- -0.640 -0.532 1.604 RESID 48 (A): -1.274 0.041 ----- -0.314 -1.253 -0.648 RESID 49 (G): -2.784 ----- ----- -0.945 ----- -0.122 RESID 50 (L): -1.263 -0.590 ----- -1.397 -0.203 -0.443 RESID 51 (R): -4.371 ----- ----- -1.619 -0.484 0.575 RESID 52 (V): 1.668 -0.692 ----- 1.416 -1.503 0.085 RESID 53 (G): 1.916 ----- ----- -1.287 ----- 0.421 RESID 54 (D): 1.259 -0.072 ----- 0.343 -1.356 0.174 RESID 55 (Q): -2.017 0.496 ----- -2.523 -0.519 0.988 RESID 56 (L): 0.403 0.209 ----- 0.944 0.078 0.139 RESID 57 (V): 4.231 -0.098 ----- 1.294 -0.788 1.095 RESID 58 (R): -2.114 1.377 ----- -3.181 5.598 0.992 RESID 59 (F): 6.263 0.370 ----- 0.416 0.624 1.694 RESID 60 (A): 1.075 -0.468 ----- 0.174 -2.155 0.643 RESID 61 (G): -8.099 ----- ----- -0.996 ----- 1.205 RESID 62 (Y): 3.364 0.453 ----- -1.728 3.840 0.294 RESID 63 (T): 8.854 -0.330 ----- 2.555 -4.003 1.445 RESID 64 (V): -2.772 0.177 ----- -2.154 -2.276 -0.721 RESID 65 (T): -4.407 0.123 ----- -3.291 -0.176 0.708 RESID 66 (E): -2.190 0.106 ----- -2.672 1.149 -0.282 RESID 67 (L): 6.263 -0.552 ----- -0.324 0.820 0.411 RESID 68 (A): -1.075 0.193 ----- -0.342 -1.407 0.654 RESID 69 (A): -1.683 0.010 ----- -0.331 -0.865 -0.308 RESID 70 (F): -0.192 -0.184 ----- -0.389 -1.182 -0.209 RESID 71 (N): -0.517 -0.435 ----- -2.783 -2.685 0.373 RESID 72 (T): 3.550 0.118 ----- -0.387 -1.146 0.652 RESID 73 (V): 1.450 -0.246 ----- -0.136 -0.586 0.463 RESID 74 (V): -0.163 -0.211 ----- 0.548 -0.441 -0.096 RESID 75 (A): -2.252 -0.045 ----- -1.091 -1.459 0.088 RESID 76 (R): -1.157 -0.124 ----- -0.806 0.585 0.096 RESID 77 (H): -5.901 0.314 ----- -0.219 0.743 0.100 RESID 78 (V): -2.268 0.050 ----- -1.115 -1.280 -0.025 RESID 79 (R): 1.030 ----- ----- -1.262 -4.015 -1.415 RESID 80 (P): ----- -0.429 ----- 0.070 -0.042 ----- RESID 81 (S): -1.845 0.033 ----- 1.732 ----- -0.359 RESID 82 (A): -0.130 -0.150 ----- 0.283 -0.447 0.335 RESID 83 (S): -2.593 0.298 ----- -1.915 -1.805 0.059 RESID 84 (I): 2.943 ----- ----- -3.482 -3.258 1.311 RESID 85 (P): ----- 0.418 ----- -1.083 0.073 ----- RESID 86 (V): -2.066 0.512 ----- -0.575 -0.353 0.726 RESID 87 (V): 4.374 0.725 ----- -2.209 0.622 0.660 RESID 88 (F): -0.803 0.262 ----- -2.406 -2.540 0.933 RESID 89 (S): -1.186 0.126 ----- -2.632 -1.851 1.405 RESID 90 (R): 4.366 0.164 ----- -1.517 0.305 0.451 RESID 91 (D): 5.566 -0.166 ----- -0.920 0.091 0.436 RESID 92 (G): 0.327 ----- ----- -0.626 ----- 0.201 RESID 93 (V): 1.712 0.121 ----- -2.233 -0.836 0.377 RESID 94 (V): 0.834 0.130 ----- 1.230 -2.650 0.110 RESID 95 (M): -0.012 -0.577 ----- -0.681 -0.834 0.698 RESID 96 (S): -6.683 0.443 ----- -1.450 0.796 -0.393 RESID 97 (A): -5.169 0.058 ----- -1.590 0.621 0.809 RESID 98 (T): -0.744 0.264 ----- -0.976 0.805 0.368 RESID 99 (I): 1.978 -0.527 ----- -0.727 -0.677 0.761 RESID 100 (V): 3.918 0.465 ----- -1.090 -2.113 0.190 RESID 101 (V): 5.008 -1.079 ----- 4.062 -0.449 1.136 RESID 102 (G): 1.288 ----- ----- -0.495 ----- -0.084 RESID 103 (E): -5.576 0.534 ----- -2.993 1.816 -0.019 RESID 104 (L): 5.210 0.083 ----- -0.952 2.546 0.888 DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 97 Average Difference: -0.469 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 107 Average Difference: -0.028 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 101 Average Difference: 0.879 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 89 Average Difference: 0.662 +/- 1.629 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 97 Average Difference: -0.313 +/- 0.569 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 118.470 4.141 RESID 2 (L): HA 4.392 4.392 4.763 -0.371 RESID 2 (L): CA 54.332 54.332 54.129 0.203 RESID 2 (L): CB 41.317 41.317 45.169 -3.852 RESID 2 (L): H 8.535 8.535 8.263 0.272 RESID 3 (T): N 112.475 112.475 114.997 -2.522 RESID 3 (T): HA 4.777 4.777 4.669 0.108 RESID 3 (T): CA 59.259 59.259 60.864 -1.605 RESID 3 (T): CB 70.185 70.185 71.075 -0.890 RESID 3 (T): H 7.903 7.903 8.170 -0.267 RESID 4 (R): N 120.183 120.183 121.939 -1.756 RESID 4 (R): H 8.809 8.809 8.599 0.210 RESID 5 (P): HA 4.372 4.372 4.363 0.009 RESID 5 (P): CA 65.017 65.017 63.333 1.684 RESID 5 (P): CB 31.588 31.588 30.482 1.107 RESID 6 (Y): N 120.727 120.727 121.992 -1.265 RESID 6 (Y): HA 4.634 4.634 4.649 -0.015 RESID 6 (Y): CA 56.076 56.076 57.325 -1.249 RESID 6 (Y): CB 41.054 41.054 41.354 -0.300 RESID 6 (Y): H 7.530 7.530 8.123 -0.593 RESID 7 (L): N 126.575 126.575 120.633 5.942 RESID 7 (L): CB 42.407 42.407 42.559 -0.152 RESID 7 (L): H 8.500 8.500 8.459 0.041 RESID 8 (G): CA 45.707 45.707 44.802 0.905 RESID 9 (F): N 114.612 114.612 115.034 -0.422 RESID 9 (F): HA 5.358 5.358 4.997 0.361 RESID 9 (F): CA 55.262 55.262 56.580 -1.318 RESID 9 (F): CB 39.454 39.454 40.955 -1.501 RESID 9 (F): H 7.102 7.102 7.485 -0.383 RESID 10 (R): N 117.800 117.800 120.516 -2.716 RESID 10 (R): HA 4.671 4.671 4.682 -0.011 RESID 10 (R): CA 53.399 53.399 54.657 -1.258 RESID 10 (R): CB 33.815 33.815 32.923 0.892 RESID 10 (R): H 8.206 8.206 8.503 -0.297 RESID 11 (V): N 117.216 117.216 117.674 -0.458 RESID 11 (V): HA 5.167 5.167 5.258 -0.091 RESID 11 (V): CA 58.190 58.190 59.668 -1.478 RESID 11 (V): CB 33.875 33.875 33.923 -0.048 RESID 11 (V): H 8.601 8.601 8.314 0.287 RESID 12 (A): N 123.025 123.025 130.435 -7.410 RESID 12 (A): HA 4.580 4.580 4.801 -0.221 RESID 12 (A): CA 49.543 49.543 50.643 -1.100 RESID 12 (A): CB 21.782 21.782 20.521 1.260 RESID 12 (A): H 8.861 8.861 8.041 0.820 RESID 13 (V): N 121.395 121.395 124.484 -3.089 RESID 13 (V): HA 4.551 4.551 4.031 0.520 RESID 13 (V): CA 61.283 61.283 62.942 -1.659 RESID 13 (V): CB 31.694 31.694 32.528 -0.834 RESID 13 (V): H 8.585 8.585 8.697 -0.112 RESID 14 (G): N 117.546 117.546 116.461 1.085 RESID 14 (G): CA 43.384 43.384 45.222 -1.838 RESID 14 (G): H 8.789 8.789 8.173 0.616 RESID 15 (R): N 120.075 120.075 120.659 -0.584 RESID 15 (R): HA 5.110 5.110 4.789 0.321 RESID 15 (R): CA 53.893 53.893 54.694 -0.801 RESID 15 (R): CB 32.756 32.756 32.505 0.251 RESID 15 (R): H 8.299 8.299 8.367 -0.068 RESID 16 (D): N 123.872 123.872 121.080 2.792 RESID 16 (D): HA 4.745 4.745 4.723 0.022 RESID 16 (D): CA 51.371 51.371 52.645 -1.274 RESID 16 (D): CB 40.752 40.752 41.576 -0.824 RESID 16 (D): H 8.619 8.619 8.442 0.177 RESID 17 (S): N 114.309 114.309 113.755 0.554 RESID 17 (S): HA 4.196 4.196 4.306 -0.110 RESID 17 (S): CA 59.950 59.950 60.316 -0.366 RESID 17 (S): CB 61.825 61.825 63.568 -1.743 RESID 17 (S): H 8.624 8.624 8.222 0.402 RESID 18 (S): N 117.903 117.903 115.481 2.422 RESID 18 (S): HA 4.597 4.597 4.435 0.162 RESID 18 (S): CA 57.732 57.732 58.755 -1.023 RESID 18 (S): CB 63.470 63.470 64.365 -0.895 RESID 18 (S): H 8.385 8.385 7.772 0.613 RESID 19 (G): N 109.883 109.883 110.971 -1.088 RESID 19 (G): CA 44.171 44.171 45.028 -0.857 RESID 19 (G): H 8.214 8.214 8.183 0.031 RESID 20 (C): N 122.167 122.167 119.083 3.084 RESID 20 (C): HA 4.488 4.488 4.668 -0.180 RESID 20 (C): CA 58.037 58.037 57.237 0.800 RESID 20 (C): CB 26.685 26.685 28.497 -1.812 RESID 20 (C): H 8.286 8.286 8.413 -0.127 RESID 21 (T): N 119.387 119.387 115.208 4.179 RESID 21 (T): HA 4.764 4.764 3.948 0.816 RESID 21 (T): CA 61.953 61.953 63.736 -1.783 RESID 21 (T): CB 68.795 68.795 67.160 1.635 RESID 21 (T): H 8.626 8.626 7.917 0.709 RESID 22 (T): N 116.611 116.611 116.620 -0.009 RESID 22 (T): HA 4.513 4.513 4.750 -0.237 RESID 22 (T): CA 58.918 58.918 60.227 -1.309 RESID 22 (T): CB 71.128 71.128 70.883 0.245 RESID 22 (T): H 8.343 8.343 7.846 0.497 RESID 23 (L): N 122.893 122.893 124.109 -1.216 RESID 23 (L): HA 4.932 4.932 5.094 -0.162 RESID 23 (L): CA 52.487 52.487 53.718 -1.230 RESID 23 (L): CB 42.265 42.265 45.085 -2.820 RESID 23 (L): H 9.157 9.157 8.695 0.462 RESID 24 (S): N 116.771 116.771 114.845 1.926 RESID 24 (S): HA 5.173 5.173 4.811 0.362 RESID 24 (S): CA 55.247 55.247 57.081 -1.833 RESID 24 (S): CB 64.841 64.841 65.603 -0.762 RESID 24 (S): H 8.656 8.656 8.011 0.645 RESID 25 (I): N 122.747 122.747 122.244 0.503 RESID 25 (I): HA 4.031 4.031 4.872 -0.841 RESID 25 (I): CA 61.270 61.270 58.591 2.679 RESID 25 (I): CB 34.649 34.649 37.471 -2.821 RESID 25 (I): H 9.023 9.023 8.502 0.521 RESID 26 (Q): N 129.779 129.779 125.634 4.145 RESID 26 (Q): HA 4.429 4.429 4.461 -0.032 RESID 26 (Q): CA 54.587 54.587 56.581 -1.994 RESID 26 (Q): CB 30.276 30.276 29.948 0.328 RESID 26 (Q): H 9.093 9.093 8.502 0.591 RESID 27 (E): N 118.722 118.722 118.024 0.698 RESID 27 (E): CA 54.964 54.964 54.852 0.112 RESID 27 (E): CB 33.022 33.022 33.033 -0.011 RESID 27 (E): H 7.479 7.479 8.119 -0.640 RESID 28 (V): HA 4.443 4.443 4.377 0.066 RESID 28 (V): CA 61.155 61.155 60.885 0.270 RESID 28 (V): CB 33.680 33.680 32.609 1.071 RESID 29 (T): N 124.459 124.459 117.954 6.505 RESID 29 (T): HA 4.183 4.183 4.626 -0.443 RESID 29 (T): CA 62.474 62.474 63.231 -0.757 RESID 29 (T): CB 68.811 68.811 69.063 -0.252 RESID 29 (T): H 8.009 8.009 8.558 -0.549 RESID 30 (Q): N 130.053 130.053 119.682 10.371 RESID 30 (Q): HA 3.522 3.522 4.231 -0.709 RESID 30 (Q): CA 58.886 58.886 57.725 1.161 RESID 30 (Q): CB 27.305 27.305 28.329 -1.024 RESID 30 (Q): H 9.321 9.321 8.596 0.725 RESID 31 (T): N 111.234 111.234 107.923 3.311 RESID 31 (T): HA 5.509 5.509 4.439 1.070 RESID 31 (T): CA 58.798 58.798 61.578 -2.780 RESID 31 (T): CB 71.374 71.374 68.479 2.895 RESID 31 (T): H 7.630 7.630 7.781 -0.151 RESID 32 (Y): N 121.998 121.998 120.998 1.000 RESID 32 (Y): HA 4.803 4.803 4.716 0.087 RESID 32 (Y): CA 54.799 54.799 57.768 -2.969 RESID 32 (Y): CB 39.718 39.718 42.093 -2.375 RESID 32 (Y): H 9.359 9.359 7.477 1.882 RESID 33 (T): N 114.039 114.039 113.114 0.925 RESID 33 (T): HA 4.390 4.390 4.578 -0.188 RESID 33 (T): CA 59.896 59.896 61.451 -1.555 RESID 33 (T): CB 69.135 69.135 71.626 -2.491 RESID 33 (T): H 7.985 7.985 8.136 -0.151 RESID 34 (G): N 113.445 113.445 109.145 4.300 RESID 34 (G): CA 44.072 44.072 45.888 -1.815 RESID 34 (G): H 8.698 8.698 8.474 0.224 RESID 35 (S): N 113.837 113.837 117.066 -3.229 RESID 35 (S): HA 4.264 4.264 4.529 -0.265 RESID 35 (S): CA 57.651 57.651 56.834 0.817 RESID 35 (S): CB 63.056 63.056 63.653 -0.597 RESID 35 (S): H 8.039 8.039 7.928 0.111 RESID 36 (N): N 119.749 119.749 123.774 -4.025 RESID 36 (N): HA 4.584 4.584 4.417 0.167 RESID 36 (N): CA 52.781 52.781 54.249 -1.468 RESID 36 (N): CB 37.186 37.186 37.803 -0.617 RESID 36 (N): H 8.767 8.767 9.038 -0.271 RESID 37 (G): N 110.628 110.628 103.441 7.187 RESID 37 (G): CA 44.585 44.585 45.825 -1.240 RESID 37 (G): H 8.496 8.496 8.193 0.303 RESID 38 (G): N 108.654 108.654 108.515 0.139 RESID 38 (G): CA 44.100 44.100 46.028 -1.928 RESID 38 (G): H 7.955 7.955 8.075 -0.120 RESID 39 (A): N 123.326 123.326 122.757 0.569 RESID 39 (A): HA 4.211 4.211 4.831 -0.620 RESID 39 (A): CA 50.838 50.838 51.582 -0.744 RESID 39 (A): CB 18.729 18.729 21.344 -2.615 RESID 39 (A): H 8.028 8.028 7.906 0.122 RESID 40 (D): N 119.573 119.573 119.203 0.370 RESID 40 (D): HA 4.387 4.387 4.567 -0.180 RESID 40 (D): CA 53.994 53.994 54.415 -0.421 RESID 40 (D): CB 39.627 39.627 41.422 -1.795 RESID 40 (D): H 8.261 8.261 8.394 -0.133 RESID 41 (L): N 123.899 123.899 121.970 1.929 RESID 41 (L): HA 4.442 4.442 4.344 0.098 RESID 41 (L): CA 52.221 52.221 55.096 -2.875 RESID 41 (L): CB 43.009 43.009 45.430 -2.421 RESID 41 (L): H 8.663 8.663 8.109 0.554 RESID 42 (M): N 119.684 119.684 119.863 -0.179 RESID 42 (M): HA 4.730 4.730 4.642 0.088 RESID 42 (M): CA 54.695 54.695 55.234 -0.539 RESID 42 (M): CB 32.194 32.194 33.017 -0.823 RESID 42 (M): H 8.553 8.553 8.153 0.400 RESID 43 (G): N 113.052 113.052 112.646 0.406 RESID 43 (G): CA 43.378 43.378 46.322 -2.943 RESID 43 (G): H 8.618 8.618 8.573 0.045 RESID 44 (P): HA 4.720 4.720 4.409 0.311 RESID 44 (P): CA 61.231 61.231 64.706 -3.475 RESID 44 (P): CB 31.953 31.953 31.561 0.392 RESID 45 (A): N 120.693 120.693 120.119 0.574 RESID 45 (A): HA 3.984 3.984 4.165 -0.181 RESID 45 (A): CA 53.804 53.804 54.416 -0.612 RESID 45 (A): CB 17.967 17.967 18.221 -0.254 RESID 45 (A): H 7.524 7.524 8.353 -0.829 RESID 46 (F): N 122.306 122.306 116.222 6.084 RESID 46 (F): HA 3.962 3.962 4.478 -0.516 RESID 46 (F): CA 60.326 60.326 56.956 3.370 RESID 46 (F): CB 38.620 38.620 39.656 -1.036 RESID 46 (F): H 8.603 8.603 7.529 1.074 RESID 47 (A): N 123.253 123.253 122.219 1.034 RESID 47 (A): HA 4.088 4.088 4.062 0.026 RESID 47 (A): CA 53.951 53.951 54.362 -0.411 RESID 47 (A): CB 17.647 17.647 18.521 -0.874 RESID 47 (A): H 9.199 9.199 7.574 1.625 RESID 48 (A): N 117.571 117.571 117.737 -0.166 RESID 48 (A): HA 4.303 4.303 4.293 0.010 RESID 48 (A): CA 51.687 51.687 51.695 -0.008 RESID 48 (A): CB 18.772 18.772 20.077 -1.305 RESID 48 (A): H 7.262 7.262 7.711 -0.449 RESID 49 (G): N 103.229 103.229 107.924 -4.695 RESID 49 (G): CA 43.619 43.619 44.824 -1.205 RESID 49 (G): H 7.461 7.461 7.547 -0.086 RESID 50 (L): N 120.470 120.470 122.299 -1.829 RESID 50 (L): HA 3.518 3.518 4.073 -0.555 RESID 50 (L): CA 54.412 54.412 55.370 -0.958 RESID 50 (L): CB 40.955 40.955 40.918 0.037 RESID 50 (L): H 7.224 7.224 7.498 -0.274 RESID 51 (R): N 119.645 119.645 123.146 -3.501 RESID 51 (R): CA 52.491 52.491 53.050 -0.559 RESID 51 (R): CB 33.816 33.816 31.603 2.213 RESID 51 (R): H 8.678 8.678 7.754 0.924 RESID 52 (V): N 119.995 119.995 120.986 -0.991 RESID 52 (V): HA 3.223 3.223 3.717 -0.494 RESID 52 (V): CA 64.218 64.218 63.669 0.549 RESID 52 (V): CB 30.149 30.149 31.837 -1.688 RESID 52 (V): H 8.482 8.482 8.256 0.226 RESID 53 (G): N 117.052 117.052 117.177 -0.125 RESID 53 (G): CA 43.425 43.425 44.987 -1.562 RESID 53 (G): H 9.122 9.122 8.411 0.711 RESID 54 (D): N 124.203 124.203 124.345 -0.142 RESID 54 (D): HA 4.833 4.833 4.673 0.160 RESID 54 (D): CA 54.734 54.734 53.628 1.106 RESID 54 (D): CB 40.279 40.279 41.492 -1.213 RESID 54 (D): H 7.848 7.848 7.927 -0.079 RESID 55 (Q): N 121.703 121.703 119.558 2.145 RESID 55 (Q): HA 4.867 4.867 4.548 0.319 RESID 55 (Q): CA 53.526 53.526 55.677 -2.151 RESID 55 (Q): CB 29.032 29.032 30.519 -1.487 RESID 55 (Q): H 9.158 9.158 8.084 1.074 RESID 56 (L): N 124.733 124.733 122.695 2.038 RESID 56 (L): HA 4.187 4.187 4.598 -0.411 RESID 56 (L): CA 55.195 55.195 53.543 1.652 RESID 56 (L): CB 42.013 42.013 41.655 0.358 RESID 56 (L): H 8.770 8.770 8.593 0.177 RESID 57 (V): N 123.383 123.383 118.876 4.507 RESID 57 (V): HA 4.308 4.308 4.467 -0.159 RESID 57 (V): CA 63.143 63.143 61.858 1.285 RESID 57 (V): CB 32.635 32.635 34.016 -1.381 RESID 57 (V): H 8.889 8.889 8.132 0.757 RESID 58 (R): N 118.094 118.094 117.846 0.248 RESID 58 (R): HA 5.338 5.338 3.810 1.528 RESID 58 (R): CA 54.212 54.212 57.403 -3.191 RESID 58 (R): CB 34.613 34.613 28.071 6.542 RESID 58 (R): H 8.531 8.531 7.627 0.904 RESID 59 (F): N 123.332 123.332 116.354 6.978 RESID 59 (F): HA 4.935 4.935 4.606 0.329 RESID 59 (F): CA 56.856 56.856 56.197 0.659 RESID 59 (F): CB 42.971 42.971 42.972 -0.001 RESID 59 (F): H 9.295 9.295 7.604 1.691 RESID 60 (A): N 127.537 127.537 125.402 2.135 RESID 60 (A): HA 3.587 3.587 4.345 -0.758 RESID 60 (A): CA 52.374 52.374 52.761 -0.387 RESID 60 (A): CB 15.473 15.473 18.455 -2.982 RESID 60 (A): H 8.356 8.356 8.810 -0.454 RESID 61 (G): N 103.058 103.058 112.444 -9.386 RESID 61 (G): CA 43.787 43.787 44.213 -0.426 RESID 61 (G): H 9.178 9.178 7.770 1.408 RESID 62 (Y): N 120.218 120.218 115.748 4.470 RESID 62 (Y): HA 4.630 4.630 4.195 0.435 RESID 62 (Y): CA 56.577 56.577 58.094 -1.517 RESID 62 (Y): CB 38.892 38.892 35.192 3.700 RESID 62 (Y): H 7.888 7.888 7.553 0.335 RESID 63 (T): N 120.933 120.933 112.219 8.714 RESID 63 (T): HA 4.479 4.479 4.941 -0.462 RESID 63 (T): CA 62.851 62.851 60.270 2.580 RESID 63 (T): CB 67.848 67.848 71.885 -4.037 RESID 63 (T): H 9.108 9.108 7.572 1.536 RESID 64 (V): N 121.039 121.039 124.279 -3.240 RESID 64 (V): HA 4.599 4.599 4.706 -0.107 RESID 64 (V): CA 58.867 58.867 60.570 -1.703 RESID 64 (V): CB 33.004 33.004 35.353 -2.349 RESID 64 (V): H 7.782 7.782 8.379 -0.597 RESID 65 (T): N 114.373 114.373 119.253 -4.880 RESID 65 (T): HA 4.452 4.452 4.430 0.022 RESID 65 (T): CA 60.536 60.536 64.141 -3.605 RESID 65 (T): CB 69.037 69.037 69.307 -0.270 RESID 65 (T): H 9.053 9.053 8.533 0.520 RESID 66 (E): N 115.766 115.766 117.954 -2.188 RESID 66 (E): HA 4.563 4.563 4.487 0.076 RESID 66 (E): CA 53.387 53.387 55.905 -2.518 RESID 66 (E): CB 31.565 31.565 30.274 1.291 RESID 66 (E): H 7.345 7.345 7.846 -0.501 RESID 67 (L): N 124.674 124.674 118.643 6.031 RESID 67 (L): HA 3.934 3.934 4.343 -0.409 RESID 67 (L): CA 57.535 57.535 57.693 -0.158 RESID 67 (L): CB 41.053 41.053 40.940 0.113 RESID 67 (L): H 8.906 8.906 8.565 0.341 RESID 68 (A): N 120.493 120.493 120.774 -0.281 RESID 68 (A): HA 4.136 4.136 4.119 0.017 RESID 68 (A): CA 54.674 54.674 54.834 -0.160 RESID 68 (A): CB 16.521 16.521 18.005 -1.484 RESID 68 (A): H 9.022 9.022 8.400 0.622 RESID 69 (A): N 119.695 119.695 121.289 -1.594 RESID 69 (A): HA 4.162 4.162 4.266 -0.104 RESID 69 (A): CA 54.020 54.020 54.492 -0.472 RESID 69 (A): CB 17.663 17.663 18.816 -1.153 RESID 69 (A): H 7.258 7.258 7.686 -0.428 RESID 70 (F): N 119.274 119.274 119.071 0.203 RESID 70 (F): HA 3.959 3.959 4.156 -0.197 RESID 70 (F): CA 60.960 60.960 60.987 -0.027 RESID 70 (F): CB 38.432 38.432 39.647 -1.215 RESID 70 (F): H 7.769 7.769 7.931 -0.162 RESID 71 (N): N 117.363 117.363 117.448 -0.085 RESID 71 (N): HA 4.102 4.102 4.347 -0.245 RESID 71 (N): CA 54.697 54.697 57.124 -2.427 RESID 71 (N): CB 36.073 36.073 38.624 -2.551 RESID 71 (N): H 8.801 8.801 8.084 0.717 RESID 72 (T): N 119.746 119.746 115.256 4.490 RESID 72 (T): HA 4.220 4.220 4.102 0.118 RESID 72 (T): CA 65.927 65.927 65.488 0.439 RESID 72 (T): CB 67.600 67.600 68.324 -0.724 RESID 72 (T): H 8.109 8.109 7.538 0.571 RESID 73 (V): N 123.156 123.156 121.852 1.304 RESID 73 (V): HA 3.455 3.455 3.739 -0.284 RESID 73 (V): CA 66.156 66.156 65.233 0.923 RESID 73 (V): CB 30.336 30.336 30.925 -0.589 RESID 73 (V): H 7.744 7.744 7.329 0.415 RESID 74 (V): N 120.420 120.420 120.082 0.338 RESID 74 (V): HA 3.366 3.366 3.290 0.076 RESID 74 (V): CA 65.598 65.598 67.084 -1.486 RESID 74 (V): CB 30.485 30.485 30.828 -0.343 RESID 74 (V): H 8.154 8.154 8.223 -0.069 RESID 75 (A): N 120.206 120.206 122.741 -2.535 RESID 75 (A): HA 3.995 3.995 4.074 -0.079 RESID 75 (A): CA 53.999 53.999 55.347 -1.348 RESID 75 (A): CB 16.964 16.964 18.272 -1.308 RESID 75 (A): H 7.788 7.788 7.544 0.244 RESID 76 (R): N 114.701 114.701 116.147 -1.446 RESID 76 (R): HA 4.085 4.085 4.172 -0.087 RESID 76 (R): CA 56.982 56.982 56.897 0.085 RESID 76 (R): CB 30.684 30.684 29.477 1.206 RESID 76 (R): H 7.705 7.705 7.561 0.144 RESID 77 (H): N 112.695 112.695 118.348 -5.653 RESID 77 (H): HA 4.810 4.810 4.499 0.311 RESID 77 (H): CA 56.161 56.161 57.651 -1.490 RESID 77 (H): CB 31.033 31.033 30.821 0.212 RESID 77 (H): H 8.123 8.123 8.017 0.106 RESID 78 (V): N 119.219 119.219 121.520 -2.301 RESID 78 (V): HA 3.893 3.893 3.800 0.093 RESID 78 (V): CA 63.565 63.565 64.369 -0.804 RESID 78 (V): CB 29.128 29.128 29.832 -0.704 RESID 78 (V): H 8.034 8.034 8.109 -0.075 RESID 79 (R): N 126.908 126.908 125.791 1.117 RESID 79 (R): CA 51.361 51.361 52.817 -1.456 RESID 79 (R): CB 30.191 30.191 33.602 -3.411 RESID 79 (R): H 7.023 7.023 7.845 -0.822 RESID 80 (P): HA 4.025 4.025 4.532 -0.507 RESID 80 (P): CA 63.570 63.570 63.416 0.154 RESID 80 (P): CB 31.212 31.212 30.981 0.231 RESID 81 (S): N 115.039 115.039 115.637 -0.598 RESID 81 (S): HA 4.047 4.047 3.972 0.075 RESID 81 (S): CA 60.713 60.713 58.718 1.996 RESID 81 (S): H 8.210 8.210 8.479 -0.269 RESID 82 (A): N 123.546 123.546 124.277 -0.731 RESID 82 (A): HA 4.346 4.346 4.439 -0.093 RESID 82 (A): CA 51.506 51.506 51.523 -0.017 RESID 82 (A): CB 19.095 19.095 19.380 -0.285 RESID 82 (A): H 7.770 7.770 7.539 0.231 RESID 83 (S): N 116.753 116.753 120.108 -3.355 RESID 83 (S): HA 5.129 5.129 4.650 0.479 RESID 83 (S): CA 56.582 56.582 58.755 -2.173 RESID 83 (S): CB 62.554 62.554 63.984 -1.430 RESID 83 (S): H 8.524 8.524 8.493 0.031 RESID 84 (I): N 126.985 126.985 126.061 0.924 RESID 84 (I): CA 54.786 54.786 57.332 -2.546 RESID 84 (I): CB 38.424 38.424 41.090 -2.666 RESID 84 (I): H 9.599 9.599 8.210 1.389 RESID 85 (P): HA 4.945 4.945 4.545 0.400 RESID 85 (P): CA 61.554 61.554 62.544 -0.990 RESID 85 (P): CB 31.427 31.427 31.416 0.011 RESID 86 (V): N 123.811 123.811 125.873 -2.062 RESID 86 (V): HA 4.849 4.849 4.370 0.479 RESID 86 (V): CA 59.773 59.773 61.255 -1.482 RESID 86 (V): CB 34.644 34.644 34.957 -0.313 RESID 86 (V): H 9.033 9.033 8.072 0.961 RESID 87 (V): N 127.839 127.839 125.291 2.548 RESID 87 (V): HA 4.972 4.972 4.416 0.556 RESID 87 (V): CA 60.693 60.693 61.389 -0.696 RESID 87 (V): CB 32.418 32.418 33.018 -0.600 RESID 87 (V): H 9.132 9.132 8.484 0.648 RESID 88 (F): N 127.301 127.301 126.423 0.878 RESID 88 (F): HA 5.618 5.618 5.656 -0.038 RESID 88 (F): CA 54.211 54.211 54.613 -0.402 RESID 88 (F): CB 41.002 41.002 42.324 -1.322 RESID 88 (F): H 9.248 9.248 8.005 1.243 RESID 89 (S): N 113.734 113.734 114.814 -1.080 RESID 89 (S): HA 5.336 5.336 4.975 0.361 RESID 89 (S): CA 54.452 54.452 57.299 -2.847 RESID 89 (S): CB 64.474 64.474 66.146 -1.672 RESID 89 (S): H 9.689 9.689 8.287 1.401 RESID 90 (R): N 128.114 128.114 125.698 2.416 RESID 90 (R): HA 4.747 4.747 4.619 0.128 RESID 90 (R): CA 54.122 54.122 55.401 -1.279 RESID 90 (R): CB 32.336 32.336 31.976 0.360 RESID 90 (R): H 8.561 8.561 8.041 0.520 RESID 91 (D): N 129.790 129.790 123.804 5.986 RESID 91 (D): HA 4.269 4.269 4.356 -0.087 RESID 91 (D): CA 54.501 54.501 55.169 -0.668 RESID 91 (D): CB 39.081 39.081 40.046 -0.965 RESID 91 (D): H 9.461 9.461 9.274 0.187 RESID 92 (G): N 102.404 102.404 102.885 -0.481 RESID 92 (G): CA 44.305 44.305 44.907 -0.602 RESID 92 (G): H 8.391 8.391 8.207 0.184 RESID 93 (V): N 123.090 123.090 120.653 2.437 RESID 93 (V): HA 4.002 4.002 3.814 0.188 RESID 93 (V): CA 61.266 61.266 62.802 -1.536 RESID 93 (V): CB 31.818 31.818 32.761 -0.943 RESID 93 (V): H 7.682 7.682 7.435 0.247 RESID 94 (V): N 128.414 128.414 125.836 2.578 RESID 94 (V): HA 4.134 4.134 3.935 0.199 RESID 94 (V): CA 62.340 62.340 60.349 1.991 RESID 94 (V): CB 30.116 30.116 32.419 -2.303 RESID 94 (V): H 8.400 8.400 8.103 0.297 RESID 95 (M): N 129.196 129.196 129.139 0.057 RESID 95 (M): HA 4.352 4.352 4.725 -0.373 RESID 95 (M): CA 53.674 53.674 54.012 -0.338 RESID 95 (M): CB 36.104 36.104 36.497 -0.393 RESID 95 (M): H 9.100 9.100 7.943 1.157 RESID 96 (S): N 111.540 111.540 117.603 -6.063 RESID 96 (S): HA 5.469 5.469 5.089 0.380 RESID 96 (S): CA 55.830 55.830 57.015 -1.185 RESID 96 (S): CB 65.471 65.471 65.351 0.120 RESID 96 (S): H 8.004 8.004 8.270 -0.266 RESID 97 (A): N 124.079 124.079 128.787 -4.708 RESID 97 (A): HA 4.788 4.788 4.837 -0.049 RESID 97 (A): CA 50.399 50.399 52.048 -1.649 RESID 97 (A): CB 22.544 22.544 22.356 0.188 RESID 97 (A): H 9.145 9.145 8.500 0.645 RESID 98 (T): N 117.342 117.342 118.506 -1.164 RESID 98 (T): HA 4.823 4.823 4.403 0.420 RESID 98 (T): CA 61.053 61.053 62.948 -1.895 RESID 98 (T): CB 69.913 69.913 68.806 1.107 RESID 98 (T): H 8.754 8.754 8.428 0.326 RESID 99 (I): N 125.689 125.689 125.523 0.166 RESID 99 (I): HA 4.111 4.111 4.540 -0.429 RESID 99 (I): CA 59.369 59.369 60.100 -0.731 RESID 99 (I): CB 39.691 39.691 40.337 -0.645 RESID 99 (I): H 8.868 8.868 8.049 0.819 RESID 100 (V): N 129.871 129.871 127.294 2.577 RESID 100 (V): HA 4.666 4.666 4.340 0.326 RESID 100 (V): CA 60.867 60.867 60.756 0.111 RESID 100 (V): CB 29.610 29.610 32.395 -2.785 RESID 100 (V): H 8.818 8.818 8.565 0.253 RESID 101 (V): N 128.299 128.299 130.459 -2.160 RESID 101 (V): HA 3.369 3.369 4.212 -0.843 RESID 101 (V): CA 64.327 64.327 61.486 2.841 RESID 101 (V): CB 30.974 30.974 32.565 -1.591 RESID 101 (V): H 8.795 8.795 7.883 0.912 RESID 102 (G): N 115.466 115.466 114.544 0.922 RESID 102 (G): CA 43.680 43.680 44.223 -0.543 RESID 102 (G): H 8.393 8.393 8.582 -0.189 RESID 103 (E): N 119.459 119.459 123.931 -4.472 RESID 103 (E): HA 4.955 4.955 4.380 0.575 RESID 103 (E): CA 54.746 54.746 56.833 -2.087 RESID 103 (E): CB 32.201 32.201 30.412 1.789 RESID 103 (E): H 8.386 8.386 8.064 0.322 RESID 104 (L): N 123.881 123.881 121.531 2.350 RESID 104 (L): HA 4.700 4.700 4.753 -0.054 RESID 104 (L): CA 52.567 52.567 53.067 -0.500 RESID 104 (L): CB 44.058 44.058 41.203 2.855 RESID 104 (L): H 8.735 8.735 7.751 0.984 N HA C CA CB H RESID 3 (T): -2.522 0.108 ----- -1.605 -0.890 -0.267 RESID 4 (R): -1.756 ----- ----- ----- ----- 0.210 RESID 5 (P): ----- 0.009 ----- 1.684 1.107 ----- RESID 6 (Y): -1.265 -0.015 ----- -1.249 -0.300 -0.593 RESID 7 (L): 5.942 ----- ----- ----- -0.152 0.041 RESID 8 (G): ----- ----- ----- 0.905 ----- ----- RESID 9 (F): -0.422 0.361 ----- -1.318 -1.501 -0.383 RESID 10 (R): -2.716 -0.011 ----- -1.258 0.892 -0.297 RESID 11 (V): -0.458 -0.091 ----- -1.478 -0.048 0.287 RESID 12 (A): -7.410 -0.221 ----- -1.100 1.260 0.820 RESID 13 (V): -3.089 0.520 ----- -1.659 -0.834 -0.112 RESID 14 (G): 1.085 ----- ----- -1.838 ----- 0.616 RESID 15 (R): -0.584 0.321 ----- -0.801 0.251 -0.068 RESID 16 (D): 2.792 0.022 ----- -1.274 -0.824 0.177 RESID 17 (S): 0.554 -0.110 ----- -0.366 -1.743 0.402 RESID 18 (S): 2.422 0.162 ----- -1.023 -0.895 0.613 RESID 19 (G): -1.088 ----- ----- -0.857 ----- 0.031 RESID 20 (C): 3.084 -0.180 ----- 0.800 -1.812 -0.127 RESID 21 (T): 4.179 0.816 ----- -1.783 1.635 0.709 RESID 22 (T): -0.009 -0.237 ----- -1.309 0.245 0.497 RESID 23 (L): -1.216 -0.162 ----- -1.230 -2.820 0.462 RESID 24 (S): 1.926 0.362 ----- -1.833 -0.762 0.645 RESID 25 (I): 0.503 -0.841 ----- 2.679 -2.821 0.521 RESID 26 (Q): 4.145 -0.032 ----- -1.994 0.328 0.591 RESID 27 (E): 0.698 ----- ----- 0.112 -0.011 -0.640 RESID 28 (V): ----- 0.066 ----- 0.270 1.071 ----- RESID 29 (T): 6.505 -0.443 ----- -0.757 -0.252 -0.549 RESID 30 (Q): 10.371 -0.709 ----- 1.161 -1.024 0.725 RESID 31 (T): 3.311 1.070 ----- -2.780 2.895 -0.151 RESID 32 (Y): 1.000 0.087 ----- -2.969 -2.375 1.882 RESID 33 (T): 0.925 -0.188 ----- -1.555 -2.491 -0.151 RESID 34 (G): 4.300 ----- ----- -1.815 ----- 0.224 RESID 35 (S): -3.229 -0.265 ----- 0.817 -0.597 0.111 RESID 36 (N): -4.025 0.167 ----- -1.468 -0.617 -0.271 RESID 37 (G): 7.187 ----- ----- -1.240 ----- 0.303 RESID 38 (G): 0.139 ----- ----- -1.928 ----- -0.120 RESID 39 (A): 0.569 -0.620 ----- -0.744 -2.615 0.122 RESID 40 (D): 0.370 -0.180 ----- -0.421 -1.795 -0.133 RESID 41 (L): 1.929 0.098 ----- -2.875 -2.421 0.554 RESID 42 (M): -0.179 0.088 ----- -0.539 -0.823 0.400 RESID 43 (G): 0.406 ----- ----- -2.943 ----- 0.045 RESID 44 (P): ----- 0.311 ----- -3.475 0.392 ----- RESID 45 (A): 0.574 -0.181 ----- -0.612 -0.254 -0.829 RESID 46 (F): 6.084 -0.516 ----- 3.370 -1.036 1.074 RESID 47 (A): 1.034 0.026 ----- -0.411 -0.874 1.625 RESID 48 (A): -0.166 0.010 ----- -0.008 -1.305 -0.449 RESID 49 (G): -4.695 ----- ----- -1.205 ----- -0.086 RESID 50 (L): -1.829 -0.555 ----- -0.958 0.037 -0.274 RESID 51 (R): -3.501 ----- ----- -0.559 2.213 0.924 RESID 52 (V): -0.991 -0.494 ----- 0.549 -1.688 0.226 RESID 53 (G): -0.125 ----- ----- -1.562 ----- 0.711 RESID 54 (D): -0.142 0.160 ----- 1.106 -1.213 -0.079 RESID 55 (Q): 2.145 0.319 ----- -2.151 -1.487 1.074 RESID 56 (L): 2.038 -0.411 ----- 1.652 0.358 0.177 RESID 57 (V): 4.507 -0.159 ----- 1.285 -1.381 0.757 RESID 58 (R): 0.248 1.528 ----- -3.191 6.542 0.904 RESID 59 (F): 6.978 0.329 ----- 0.659 -0.001 1.691 RESID 60 (A): 2.135 -0.758 ----- -0.387 -2.982 -0.454 RESID 61 (G): -9.386 ----- ----- -0.426 ----- 1.408 RESID 62 (Y): 4.470 0.435 ----- -1.517 3.700 0.335 RESID 63 (T): 8.714 -0.462 ----- 2.580 -4.037 1.536 RESID 64 (V): -3.240 -0.107 ----- -1.703 -2.349 -0.597 RESID 65 (T): -4.880 0.022 ----- -3.605 -0.270 0.520 RESID 66 (E): -2.188 0.076 ----- -2.518 1.291 -0.501 RESID 67 (L): 6.031 -0.409 ----- -0.158 0.113 0.341 RESID 68 (A): -0.281 0.017 ----- -0.160 -1.484 0.622 RESID 69 (A): -1.594 -0.104 ----- -0.472 -1.153 -0.428 RESID 70 (F): 0.203 -0.197 ----- -0.027 -1.215 -0.162 RESID 71 (N): -0.085 -0.245 ----- -2.427 -2.551 0.717 RESID 72 (T): 4.490 0.118 ----- 0.439 -0.724 0.571 RESID 73 (V): 1.304 -0.284 ----- 0.923 -0.589 0.415 RESID 74 (V): 0.338 0.076 ----- -1.486 -0.343 -0.069 RESID 75 (A): -2.535 -0.079 ----- -1.348 -1.308 0.244 RESID 76 (R): -1.446 -0.087 ----- 0.085 1.206 0.144 RESID 77 (H): -5.653 0.311 ----- -1.490 0.212 0.106 RESID 78 (V): -2.301 0.093 ----- -0.804 -0.704 -0.075 RESID 79 (R): 1.117 ----- ----- -1.456 -3.411 -0.822 RESID 80 (P): ----- -0.507 ----- 0.154 0.231 ----- RESID 81 (S): -0.598 0.075 ----- 1.996 ----- -0.269 RESID 82 (A): -0.731 -0.093 ----- -0.017 -0.285 0.231 RESID 83 (S): -3.355 0.479 ----- -2.173 -1.430 0.031 RESID 84 (I): 0.924 ----- ----- -2.546 -2.666 1.389 RESID 85 (P): ----- 0.400 ----- -0.990 0.011 ----- RESID 86 (V): -2.062 0.479 ----- -1.482 -0.313 0.961 RESID 87 (V): 2.548 0.556 ----- -0.696 -0.600 0.648 RESID 88 (F): 0.878 -0.038 ----- -0.402 -1.322 1.243 RESID 89 (S): -1.080 0.361 ----- -2.847 -1.672 1.401 RESID 90 (R): 2.416 0.128 ----- -1.279 0.360 0.520 RESID 91 (D): 5.986 -0.087 ----- -0.668 -0.965 0.187 RESID 92 (G): -0.481 ----- ----- -0.602 ----- 0.184 RESID 93 (V): 2.437 0.188 ----- -1.536 -0.943 0.247 RESID 94 (V): 2.578 0.199 ----- 1.991 -2.303 0.297 RESID 95 (M): 0.057 -0.373 ----- -0.338 -0.393 1.157 RESID 96 (S): -6.063 0.380 ----- -1.185 0.120 -0.266 RESID 97 (A): -4.708 -0.049 ----- -1.649 0.188 0.645 RESID 98 (T): -1.164 0.420 ----- -1.895 1.107 0.326 RESID 99 (I): 0.166 -0.429 ----- -0.731 -0.645 0.819 RESID 100 (V): 2.577 0.326 ----- 0.111 -2.785 0.253 RESID 101 (V): -2.160 -0.843 ----- 2.841 -1.591 0.912 RESID 102 (G): 0.922 ----- ----- -0.543 ----- -0.189 RESID 103 (E): -4.472 0.575 ----- -2.087 1.789 0.322 RESID 104 (L): 2.350 -0.054 ----- -0.500 2.855 0.984 DATA CS_STAT_INFO N RMS: 3.421 ppm Count: 97 Average Difference: -0.442 +/- 3.410 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 107 Average Difference: -0.001 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.579 ppm Count: 101 Average Difference: 0.752 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 89 Average Difference: 0.586 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 97 Average Difference: -0.317 +/- 0.577 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 114.460 8.151 RESID 2 (L): HA 4.392 4.392 4.977 -0.585 RESID 2 (L): CA 54.332 54.332 55.186 -0.854 RESID 2 (L): CB 41.317 41.317 44.307 -2.990 RESID 2 (L): H 8.535 8.535 8.331 0.204 RESID 3 (T): N 112.475 112.475 113.406 -0.931 RESID 3 (T): HA 4.777 4.777 4.698 0.079 RESID 3 (T): CA 59.259 59.259 60.572 -1.313 RESID 3 (T): CB 70.185 70.185 70.845 -0.660 RESID 3 (T): H 7.903 7.903 8.306 -0.403 RESID 4 (R): N 120.183 120.183 122.449 -2.266 RESID 4 (R): H 8.809 8.809 8.672 0.137 RESID 5 (P): HA 4.372 4.372 4.414 -0.042 RESID 5 (P): CA 65.017 65.017 63.294 1.724 RESID 5 (P): CB 31.588 31.588 30.874 0.714 RESID 6 (Y): N 120.727 120.727 123.690 -2.963 RESID 6 (Y): HA 4.634 4.634 4.654 -0.020 RESID 6 (Y): CA 56.076 56.076 57.644 -1.568 RESID 6 (Y): CB 41.054 41.054 41.215 -0.161 RESID 6 (Y): H 7.530 7.530 7.939 -0.409 RESID 7 (L): N 126.575 126.575 123.177 3.398 RESID 7 (L): CB 42.407 42.407 43.492 -1.085 RESID 7 (L): H 8.500 8.500 8.068 0.432 RESID 8 (G): CA 45.707 45.707 45.102 0.605 RESID 9 (F): N 114.612 114.612 115.669 -1.057 RESID 9 (F): HA 5.358 5.358 4.711 0.647 RESID 9 (F): CA 55.262 55.262 56.687 -1.425 RESID 9 (F): CB 39.454 39.454 40.025 -0.571 RESID 9 (F): H 7.102 7.102 7.591 -0.489 RESID 10 (R): N 117.800 117.800 120.588 -2.788 RESID 10 (R): HA 4.671 4.671 4.476 0.195 RESID 10 (R): CA 53.399 53.399 54.677 -1.278 RESID 10 (R): CB 33.815 33.815 33.170 0.645 RESID 10 (R): H 8.206 8.206 8.507 -0.301 RESID 11 (V): N 117.216 117.216 115.842 1.374 RESID 11 (V): HA 5.167 5.167 5.165 0.002 RESID 11 (V): CA 58.190 58.190 59.618 -1.429 RESID 11 (V): CB 33.875 33.875 35.353 -1.478 RESID 11 (V): H 8.601 8.601 8.156 0.445 RESID 12 (A): N 123.025 123.025 129.265 -6.240 RESID 12 (A): HA 4.580 4.580 4.796 -0.216 RESID 12 (A): CA 49.543 49.543 50.776 -1.234 RESID 12 (A): CB 21.782 21.782 20.991 0.791 RESID 12 (A): H 8.861 8.861 8.058 0.803 RESID 13 (V): N 121.395 121.395 123.187 -1.792 RESID 13 (V): HA 4.551 4.551 4.074 0.477 RESID 13 (V): CA 61.283 61.283 63.191 -1.907 RESID 13 (V): CB 31.694 31.694 32.860 -1.166 RESID 13 (V): H 8.585 8.585 8.569 0.016 RESID 14 (G): N 117.546 117.546 116.012 1.534 RESID 14 (G): CA 43.384 43.384 45.345 -1.961 RESID 14 (G): H 8.789 8.789 8.159 0.630 RESID 15 (R): N 120.075 120.075 120.588 -0.513 RESID 15 (R): HA 5.110 5.110 4.754 0.356 RESID 15 (R): CA 53.893 53.893 55.242 -1.349 RESID 15 (R): CB 32.756 32.756 32.617 0.140 RESID 15 (R): H 8.299 8.299 8.356 -0.057 RESID 16 (D): N 123.872 123.872 121.064 2.808 RESID 16 (D): HA 4.745 4.745 4.797 -0.052 RESID 16 (D): CA 51.371 51.371 52.765 -1.394 RESID 16 (D): CB 40.752 40.752 41.359 -0.607 RESID 16 (D): H 8.619 8.619 8.465 0.154 RESID 17 (S): N 114.309 114.309 114.275 0.034 RESID 17 (S): HA 4.196 4.196 4.307 -0.111 RESID 17 (S): CA 59.950 59.950 60.082 -0.132 RESID 17 (S): CB 61.825 61.825 63.465 -1.640 RESID 17 (S): H 8.624 8.624 8.133 0.491 RESID 18 (S): N 117.903 117.903 115.659 2.244 RESID 18 (S): HA 4.597 4.597 4.393 0.204 RESID 18 (S): CA 57.732 57.732 59.402 -1.670 RESID 18 (S): CB 63.470 63.470 63.812 -0.342 RESID 18 (S): H 8.385 8.385 7.962 0.423 RESID 19 (G): N 109.883 109.883 108.033 1.850 RESID 19 (G): CA 44.171 44.171 44.861 -0.690 RESID 19 (G): H 8.214 8.214 8.671 -0.457 RESID 20 (C): N 122.167 122.167 118.645 3.522 RESID 20 (C): HA 4.488 4.488 4.739 -0.251 RESID 20 (C): CA 58.037 58.037 57.733 0.304 RESID 20 (C): CB 26.685 26.685 29.371 -2.686 RESID 20 (C): H 8.286 8.286 8.243 0.043 RESID 21 (T): N 119.387 119.387 115.751 3.636 RESID 21 (T): HA 4.764 4.764 4.136 0.628 RESID 21 (T): CA 61.953 61.953 64.007 -2.054 RESID 21 (T): CB 68.795 68.795 67.503 1.292 RESID 21 (T): H 8.626 8.626 7.898 0.728 RESID 22 (T): N 116.611 116.611 115.750 0.861 RESID 22 (T): HA 4.513 4.513 4.687 -0.174 RESID 22 (T): CA 58.918 58.918 59.957 -1.039 RESID 22 (T): CB 71.128 71.128 70.971 0.157 RESID 22 (T): H 8.343 8.343 7.943 0.400 RESID 23 (L): N 122.893 122.893 124.009 -1.116 RESID 23 (L): HA 4.932 4.932 5.062 -0.130 RESID 23 (L): CA 52.487 52.487 53.759 -1.272 RESID 23 (L): CB 42.265 42.265 44.420 -2.155 RESID 23 (L): H 9.157 9.157 8.719 0.438 RESID 24 (S): N 116.771 116.771 114.608 2.163 RESID 24 (S): HA 5.173 5.173 4.889 0.284 RESID 24 (S): CA 55.247 55.247 57.059 -1.812 RESID 24 (S): CB 64.841 64.841 65.589 -0.748 RESID 24 (S): H 8.656 8.656 8.064 0.592 RESID 25 (I): N 122.747 122.747 117.914 4.833 RESID 25 (I): HA 4.031 4.031 5.216 -1.185 RESID 25 (I): CA 61.270 61.270 59.808 1.462 RESID 25 (I): CB 34.649 34.649 39.620 -4.971 RESID 25 (I): H 9.023 9.023 8.139 0.884 RESID 26 (Q): N 129.779 129.779 124.405 5.374 RESID 26 (Q): HA 4.429 4.429 4.355 0.074 RESID 26 (Q): CA 54.587 54.587 57.361 -2.774 RESID 26 (Q): CB 30.276 30.276 29.692 0.584 RESID 26 (Q): H 9.093 9.093 8.558 0.535 RESID 27 (E): N 118.722 118.722 117.632 1.090 RESID 27 (E): CA 54.964 54.964 54.497 0.467 RESID 27 (E): CB 33.022 33.022 32.983 0.039 RESID 27 (E): H 7.479 7.479 8.108 -0.629 RESID 28 (V): HA 4.443 4.443 4.393 0.050 RESID 28 (V): CA 61.155 61.155 61.812 -0.657 RESID 28 (V): CB 33.680 33.680 32.548 1.132 RESID 29 (T): N 124.459 124.459 118.800 5.659 RESID 29 (T): HA 4.183 4.183 4.602 -0.419 RESID 29 (T): CA 62.474 62.474 62.569 -0.095 RESID 29 (T): CB 68.811 68.811 69.220 -0.409 RESID 29 (T): H 8.009 8.009 8.436 -0.427 RESID 30 (Q): N 130.053 130.053 120.595 9.458 RESID 30 (Q): HA 3.522 3.522 4.533 -1.011 RESID 30 (Q): CA 58.886 58.886 56.754 2.132 RESID 30 (Q): CB 27.305 27.305 29.160 -1.855 RESID 30 (Q): H 9.321 9.321 8.175 1.146 RESID 31 (T): N 111.234 111.234 108.773 2.461 RESID 31 (T): HA 5.509 5.509 4.614 0.895 RESID 31 (T): CA 58.798 58.798 60.766 -1.968 RESID 31 (T): CB 71.374 71.374 68.406 2.968 RESID 31 (T): H 7.630 7.630 8.071 -0.441 RESID 32 (Y): N 121.998 121.998 120.639 1.359 RESID 32 (Y): HA 4.803 4.803 4.729 0.074 RESID 32 (Y): CA 54.799 54.799 57.538 -2.739 RESID 32 (Y): CB 39.718 39.718 42.203 -2.485 RESID 32 (Y): H 9.359 9.359 7.477 1.882 RESID 33 (T): N 114.039 114.039 115.699 -1.660 RESID 33 (T): HA 4.390 4.390 4.633 -0.243 RESID 33 (T): CA 59.896 59.896 61.284 -1.388 RESID 33 (T): CB 69.135 69.135 72.134 -2.999 RESID 33 (T): H 7.985 7.985 8.066 -0.081 RESID 34 (G): N 113.445 113.445 108.431 5.014 RESID 34 (G): CA 44.072 44.072 45.795 -1.723 RESID 34 (G): H 8.698 8.698 8.393 0.305 RESID 35 (S): N 113.837 113.837 116.506 -2.669 RESID 35 (S): HA 4.264 4.264 4.555 -0.291 RESID 35 (S): CA 57.651 57.651 56.998 0.653 RESID 35 (S): CB 63.056 63.056 64.660 -1.604 RESID 35 (S): H 8.039 8.039 7.701 0.338 RESID 36 (N): N 119.749 119.749 121.116 -1.367 RESID 36 (N): HA 4.584 4.584 4.396 0.188 RESID 36 (N): CA 52.781 52.781 54.163 -1.381 RESID 36 (N): CB 37.186 37.186 37.944 -0.757 RESID 36 (N): H 8.767 8.767 9.075 -0.308 RESID 37 (G): N 110.628 110.628 103.859 6.769 RESID 37 (G): CA 44.585 44.585 45.358 -0.773 RESID 37 (G): H 8.496 8.496 7.910 0.586 RESID 38 (G): N 108.654 108.654 109.421 -0.767 RESID 38 (G): CA 44.100 44.100 44.977 -0.877 RESID 38 (G): H 7.955 7.955 8.073 -0.118 RESID 39 (A): N 123.326 123.326 124.832 -1.506 RESID 39 (A): HA 4.211 4.211 4.322 -0.111 RESID 39 (A): CA 50.838 50.838 51.857 -1.019 RESID 39 (A): CB 18.729 18.729 20.680 -1.951 RESID 39 (A): H 8.028 8.028 7.766 0.262 RESID 40 (D): N 119.573 119.573 120.731 -1.158 RESID 40 (D): HA 4.387 4.387 4.592 -0.205 RESID 40 (D): CA 53.994 53.994 53.802 0.192 RESID 40 (D): CB 39.627 39.627 40.792 -1.165 RESID 40 (D): H 8.261 8.261 8.258 0.002 RESID 41 (L): N 123.899 123.899 122.602 1.297 RESID 41 (L): HA 4.442 4.442 4.432 0.010 RESID 41 (L): CA 52.221 52.221 54.420 -2.199 RESID 41 (L): CB 43.009 43.009 45.678 -2.669 RESID 41 (L): H 8.663 8.663 7.934 0.729 RESID 42 (M): N 119.684 119.684 117.826 1.858 RESID 42 (M): HA 4.730 4.730 4.708 0.022 RESID 42 (M): CA 54.695 54.695 55.130 -0.435 RESID 42 (M): CB 32.194 32.194 33.082 -0.888 RESID 42 (M): H 8.553 8.553 8.224 0.329 RESID 43 (G): N 113.052 113.052 111.216 1.836 RESID 43 (G): CA 43.378 43.378 46.419 -3.041 RESID 43 (G): H 8.618 8.618 8.703 -0.085 RESID 44 (P): HA 4.720 4.720 4.574 0.146 RESID 44 (P): CA 61.231 61.231 63.883 -2.652 RESID 44 (P): CB 31.953 31.953 31.737 0.216 RESID 45 (A): N 120.693 120.693 120.738 -0.045 RESID 45 (A): HA 3.984 3.984 4.221 -0.237 RESID 45 (A): CA 53.804 53.804 54.610 -0.806 RESID 45 (A): CB 17.967 17.967 18.486 -0.520 RESID 45 (A): H 7.524 7.524 7.943 -0.419 RESID 46 (F): N 122.306 122.306 119.948 2.358 RESID 46 (F): HA 3.962 3.962 4.246 -0.284 RESID 46 (F): CA 60.326 60.326 58.813 1.512 RESID 46 (F): CB 38.620 38.620 38.928 -0.308 RESID 46 (F): H 8.603 8.603 7.843 0.760 RESID 47 (A): N 123.253 123.253 120.837 2.416 RESID 47 (A): HA 4.088 4.088 4.007 0.081 RESID 47 (A): CA 53.951 53.951 53.835 0.116 RESID 47 (A): CB 17.647 17.647 17.988 -0.341 RESID 47 (A): H 9.199 9.199 7.779 1.420 RESID 48 (A): N 117.571 117.571 119.507 -1.936 RESID 48 (A): HA 4.303 4.303 4.313 -0.010 RESID 48 (A): CA 51.687 51.687 51.913 -0.226 RESID 48 (A): CB 18.772 18.772 20.186 -1.414 RESID 48 (A): H 7.262 7.262 7.437 -0.175 RESID 49 (G): N 103.229 103.229 106.487 -3.258 RESID 49 (G): CA 43.619 43.619 44.768 -1.149 RESID 49 (G): H 7.461 7.461 7.629 -0.168 RESID 50 (L): N 120.470 120.470 118.008 2.462 RESID 50 (L): HA 3.518 3.518 4.445 -0.927 RESID 50 (L): CA 54.412 54.412 55.325 -0.913 RESID 50 (L): CB 40.955 40.955 41.475 -0.520 RESID 50 (L): H 7.224 7.224 7.219 0.005 RESID 51 (R): N 119.645 119.645 124.086 -4.441 RESID 51 (R): CA 52.491 52.491 53.706 -1.215 RESID 51 (R): CB 33.816 33.816 34.674 -0.858 RESID 51 (R): H 8.678 8.678 9.261 -0.583 RESID 52 (V): N 119.995 119.995 118.599 1.396 RESID 52 (V): HA 3.223 3.223 3.815 -0.592 RESID 52 (V): CA 64.218 64.218 63.262 0.956 RESID 52 (V): CB 30.149 30.149 30.992 -0.843 RESID 52 (V): H 8.482 8.482 8.309 0.173 RESID 53 (G): N 117.052 117.052 115.349 1.703 RESID 53 (G): CA 43.425 43.425 44.850 -1.425 RESID 53 (G): H 9.122 9.122 8.593 0.529 RESID 54 (D): N 124.203 124.203 122.100 2.103 RESID 54 (D): HA 4.833 4.833 4.945 -0.112 RESID 54 (D): CA 54.734 54.734 53.062 1.672 RESID 54 (D): CB 40.279 40.279 40.839 -0.560 RESID 54 (D): H 7.848 7.848 7.777 0.071 RESID 55 (Q): N 121.703 121.703 123.087 -1.384 RESID 55 (Q): HA 4.867 4.867 4.400 0.467 RESID 55 (Q): CA 53.526 53.526 56.028 -2.502 RESID 55 (Q): CB 29.032 29.032 28.700 0.332 RESID 55 (Q): H 9.158 9.158 8.145 1.013 RESID 56 (L): N 124.733 124.733 126.752 -2.019 RESID 56 (L): HA 4.187 4.187 3.860 0.327 RESID 56 (L): CA 55.195 55.195 55.602 -0.407 RESID 56 (L): CB 42.013 42.013 41.454 0.559 RESID 56 (L): H 8.770 8.770 8.591 0.179 RESID 57 (V): N 123.383 123.383 124.106 -0.723 RESID 57 (V): HA 4.308 4.308 4.203 0.105 RESID 57 (V): CA 63.143 63.143 63.077 0.066 RESID 57 (V): CB 32.635 32.635 33.002 -0.367 RESID 57 (V): H 8.889 8.889 7.678 1.211 RESID 58 (R): N 118.094 118.094 116.984 1.110 RESID 58 (R): HA 5.338 5.338 3.713 1.625 RESID 58 (R): CA 54.212 54.212 57.264 -3.052 RESID 58 (R): CB 34.613 34.613 28.696 5.917 RESID 58 (R): H 8.531 8.531 7.464 1.067 RESID 59 (F): N 123.332 123.332 116.413 6.919 RESID 59 (F): HA 4.935 4.935 4.531 0.404 RESID 59 (F): CA 56.856 56.856 56.405 0.451 RESID 59 (F): CB 42.971 42.971 43.014 -0.043 RESID 59 (F): H 9.295 9.295 7.496 1.799 RESID 60 (A): N 127.537 127.537 125.460 2.077 RESID 60 (A): HA 3.587 3.587 4.250 -0.663 RESID 60 (A): CA 52.374 52.374 52.873 -0.499 RESID 60 (A): CB 15.473 15.473 18.021 -2.549 RESID 60 (A): H 8.356 8.356 8.839 -0.483 RESID 61 (G): N 103.058 103.058 113.378 -10.320 RESID 61 (G): CA 43.787 43.787 44.572 -0.785 RESID 61 (G): H 9.178 9.178 8.051 1.127 RESID 62 (Y): N 120.218 120.218 116.642 3.576 RESID 62 (Y): HA 4.630 4.630 4.175 0.455 RESID 62 (Y): CA 56.577 56.577 58.308 -1.731 RESID 62 (Y): CB 38.892 38.892 35.274 3.618 RESID 62 (Y): H 7.888 7.888 7.694 0.194 RESID 63 (T): N 120.933 120.933 111.674 9.259 RESID 63 (T): HA 4.479 4.479 4.791 -0.312 RESID 63 (T): CA 62.851 62.851 60.450 2.401 RESID 63 (T): CB 67.848 67.848 71.901 -4.053 RESID 63 (T): H 9.108 9.108 7.578 1.530 RESID 64 (V): N 121.039 121.039 125.108 -4.069 RESID 64 (V): HA 4.599 4.599 4.660 -0.061 RESID 64 (V): CA 58.867 58.867 60.581 -1.714 RESID 64 (V): CB 33.004 33.004 35.471 -2.467 RESID 64 (V): H 7.782 7.782 8.290 -0.508 RESID 65 (T): N 114.373 114.373 118.752 -4.379 RESID 65 (T): HA 4.452 4.452 4.371 0.081 RESID 65 (T): CA 60.536 60.536 63.465 -2.929 RESID 65 (T): CB 69.037 69.037 69.254 -0.217 RESID 65 (T): H 9.053 9.053 8.526 0.527 RESID 66 (E): N 115.766 115.766 119.293 -3.527 RESID 66 (E): HA 4.563 4.563 4.523 0.040 RESID 66 (E): CA 53.387 53.387 55.768 -2.381 RESID 66 (E): CB 31.565 31.565 30.736 0.829 RESID 66 (E): H 7.345 7.345 7.760 -0.415 RESID 67 (L): N 124.674 124.674 118.108 6.566 RESID 67 (L): HA 3.934 3.934 4.388 -0.454 RESID 67 (L): CA 57.535 57.535 57.815 -0.280 RESID 67 (L): CB 41.053 41.053 40.472 0.581 RESID 67 (L): H 8.906 8.906 8.467 0.439 RESID 68 (A): N 120.493 120.493 121.437 -0.944 RESID 68 (A): HA 4.136 4.136 4.098 0.038 RESID 68 (A): CA 54.674 54.674 55.091 -0.417 RESID 68 (A): CB 16.521 16.521 17.618 -1.097 RESID 68 (A): H 9.022 9.022 8.526 0.496 RESID 69 (A): N 119.695 119.695 120.816 -1.121 RESID 69 (A): HA 4.162 4.162 4.251 -0.089 RESID 69 (A): CA 54.020 54.020 54.974 -0.953 RESID 69 (A): CB 17.663 17.663 18.548 -0.885 RESID 69 (A): H 7.258 7.258 7.925 -0.667 RESID 70 (F): N 119.274 119.274 118.087 1.187 RESID 70 (F): HA 3.959 3.959 4.399 -0.440 RESID 70 (F): CA 60.960 60.960 60.108 0.852 RESID 70 (F): CB 38.432 38.432 40.073 -1.641 RESID 70 (F): H 7.769 7.769 7.520 0.249 RESID 71 (N): N 117.363 117.363 119.394 -2.031 RESID 71 (N): HA 4.102 4.102 4.483 -0.381 RESID 71 (N): CA 54.697 54.697 56.537 -1.840 RESID 71 (N): CB 36.073 36.073 38.731 -2.659 RESID 71 (N): H 8.801 8.801 8.705 0.096 RESID 72 (T): N 119.746 119.746 116.046 3.700 RESID 72 (T): HA 4.220 4.220 4.179 0.041 RESID 72 (T): CA 65.927 65.927 65.769 0.158 RESID 72 (T): CB 67.600 67.600 68.956 -1.356 RESID 72 (T): H 8.109 8.109 8.031 0.078 RESID 73 (V): N 123.156 123.156 118.938 4.218 RESID 73 (V): HA 3.455 3.455 3.834 -0.379 RESID 73 (V): CA 66.156 66.156 65.694 0.462 RESID 73 (V): CB 30.336 30.336 31.324 -0.988 RESID 73 (V): H 7.744 7.744 7.334 0.410 RESID 74 (V): N 120.420 120.420 120.344 0.076 RESID 74 (V): HA 3.366 3.366 3.603 -0.237 RESID 74 (V): CA 65.598 65.598 64.373 1.225 RESID 74 (V): CB 30.485 30.485 30.969 -0.484 RESID 74 (V): H 8.154 8.154 7.525 0.629 RESID 75 (A): N 120.206 120.206 122.352 -2.146 RESID 75 (A): HA 3.995 3.995 3.996 -0.001 RESID 75 (A): CA 53.999 53.999 55.215 -1.216 RESID 75 (A): CB 16.964 16.964 18.357 -1.393 RESID 75 (A): H 7.788 7.788 7.813 -0.025 RESID 76 (R): N 114.701 114.701 116.479 -1.778 RESID 76 (R): HA 4.085 4.085 4.463 -0.378 RESID 76 (R): CA 56.982 56.982 57.244 -0.262 RESID 76 (R): CB 30.684 30.684 30.048 0.636 RESID 76 (R): H 7.705 7.705 7.614 0.091 RESID 77 (H): N 112.695 112.695 118.379 -5.684 RESID 77 (H): HA 4.810 4.810 4.492 0.318 RESID 77 (H): CA 56.161 56.161 57.052 -0.891 RESID 77 (H): CB 31.033 31.033 30.107 0.926 RESID 77 (H): H 8.123 8.123 7.621 0.502 RESID 78 (V): N 119.219 119.219 121.716 -2.497 RESID 78 (V): HA 3.893 3.893 3.703 0.190 RESID 78 (V): CA 63.565 63.565 64.252 -0.687 RESID 78 (V): CB 29.128 29.128 29.744 -0.616 RESID 78 (V): H 8.034 8.034 7.963 0.071 RESID 79 (R): N 126.908 126.908 126.267 0.641 RESID 79 (R): CA 51.361 51.361 52.559 -1.198 RESID 79 (R): CB 30.191 30.191 33.743 -3.552 RESID 79 (R): H 7.023 7.023 8.128 -1.105 RESID 80 (P): HA 4.025 4.025 4.482 -0.457 RESID 80 (P): CA 63.570 63.570 63.491 0.079 RESID 80 (P): CB 31.212 31.212 31.225 -0.013 RESID 81 (S): N 115.039 115.039 115.068 -0.029 RESID 81 (S): HA 4.047 4.047 4.020 0.027 RESID 81 (S): CA 60.713 60.713 58.783 1.930 RESID 81 (S): H 8.210 8.210 8.499 -0.289 RESID 82 (A): N 123.546 123.546 123.129 0.417 RESID 82 (A): HA 4.346 4.346 4.518 -0.172 RESID 82 (A): CA 51.506 51.506 51.736 -0.230 RESID 82 (A): CB 19.095 19.095 20.128 -1.032 RESID 82 (A): H 7.770 7.770 7.295 0.475 RESID 83 (S): N 116.753 116.753 118.577 -1.824 RESID 83 (S): HA 5.129 5.129 5.540 -0.411 RESID 83 (S): CA 56.582 56.582 57.288 -0.706 RESID 83 (S): CB 62.554 62.554 64.792 -2.238 RESID 83 (S): H 8.524 8.524 8.583 -0.059 RESID 84 (I): N 126.985 126.985 118.255 8.730 RESID 84 (I): CA 54.786 54.786 57.847 -3.062 RESID 84 (I): CB 38.424 38.424 40.218 -1.794 RESID 84 (I): H 9.599 9.599 8.257 1.342 RESID 85 (P): HA 4.945 4.945 4.546 0.399 RESID 85 (P): CA 61.554 61.554 62.922 -1.368 RESID 85 (P): CB 31.427 31.427 32.159 -0.732 RESID 86 (V): N 123.811 123.811 123.339 0.472 RESID 86 (V): HA 4.849 4.849 4.217 0.632 RESID 86 (V): CA 59.773 59.773 61.757 -1.984 RESID 86 (V): CB 34.644 34.644 35.339 -0.695 RESID 86 (V): H 9.033 9.033 7.952 1.081 RESID 87 (V): N 127.839 127.839 126.004 1.835 RESID 87 (V): HA 4.972 4.972 4.418 0.554 RESID 87 (V): CA 60.693 60.693 60.823 -0.130 RESID 87 (V): CB 32.418 32.418 32.780 -0.362 RESID 87 (V): H 9.132 9.132 8.374 0.758 RESID 88 (F): N 127.301 127.301 128.639 -1.338 RESID 88 (F): HA 5.618 5.618 5.378 0.240 RESID 88 (F): CA 54.211 54.211 56.185 -1.974 RESID 88 (F): CB 41.002 41.002 43.454 -2.452 RESID 88 (F): H 9.248 9.248 8.107 1.141 RESID 89 (S): N 113.734 113.734 114.966 -1.232 RESID 89 (S): HA 5.336 5.336 5.295 0.041 RESID 89 (S): CA 54.452 54.452 56.912 -2.460 RESID 89 (S): CB 64.474 64.474 65.992 -1.518 RESID 89 (S): H 9.689 9.689 8.284 1.405 RESID 90 (R): N 128.114 128.114 123.902 4.212 RESID 90 (R): HA 4.747 4.747 4.663 0.084 RESID 90 (R): CA 54.122 54.122 55.776 -1.654 RESID 90 (R): CB 32.336 32.336 32.673 -0.337 RESID 90 (R): H 8.561 8.561 7.987 0.574 RESID 91 (D): N 129.790 129.790 122.548 7.242 RESID 91 (D): HA 4.269 4.269 4.388 -0.119 RESID 91 (D): CA 54.501 54.501 55.132 -0.631 RESID 91 (D): CB 39.081 39.081 39.732 -0.651 RESID 91 (D): H 9.461 9.461 9.194 0.267 RESID 92 (G): N 102.404 102.404 101.707 0.697 RESID 92 (G): CA 44.305 44.305 45.069 -0.763 RESID 92 (G): H 8.391 8.391 8.444 -0.053 RESID 93 (V): N 123.090 123.090 121.932 1.158 RESID 93 (V): HA 4.002 4.002 3.830 0.172 RESID 93 (V): CA 61.266 61.266 63.710 -2.444 RESID 93 (V): CB 31.818 31.818 32.470 -0.652 RESID 93 (V): H 7.682 7.682 7.450 0.232 RESID 94 (V): N 128.414 128.414 126.722 1.692 RESID 94 (V): HA 4.134 4.134 3.886 0.248 RESID 94 (V): CA 62.340 62.340 61.932 0.408 RESID 94 (V): CB 30.116 30.116 32.036 -1.921 RESID 94 (V): H 8.400 8.400 8.312 0.088 RESID 95 (M): N 129.196 129.196 129.025 0.171 RESID 95 (M): HA 4.352 4.352 4.938 -0.586 RESID 95 (M): CA 53.674 53.674 54.238 -0.564 RESID 95 (M): CB 36.104 36.104 37.070 -0.966 RESID 95 (M): H 9.100 9.100 8.517 0.583 RESID 96 (S): N 111.540 111.540 116.760 -5.220 RESID 96 (S): HA 5.469 5.469 5.106 0.363 RESID 96 (S): CA 55.830 55.830 57.340 -1.510 RESID 96 (S): CB 65.471 65.471 65.081 0.390 RESID 96 (S): H 8.004 8.004 8.389 -0.385 RESID 97 (A): N 124.079 124.079 128.961 -4.882 RESID 97 (A): HA 4.788 4.788 4.730 0.058 RESID 97 (A): CA 50.399 50.399 52.008 -1.609 RESID 97 (A): CB 22.544 22.544 21.734 0.810 RESID 97 (A): H 9.145 9.145 8.295 0.850 RESID 98 (T): N 117.342 117.342 118.358 -1.016 RESID 98 (T): HA 4.823 4.823 4.353 0.470 RESID 98 (T): CA 61.053 61.053 62.618 -1.565 RESID 98 (T): CB 69.913 69.913 69.196 0.717 RESID 98 (T): H 8.754 8.754 8.421 0.333 RESID 99 (I): N 125.689 125.689 126.467 -0.778 RESID 99 (I): HA 4.111 4.111 4.466 -0.355 RESID 99 (I): CA 59.369 59.369 59.209 0.160 RESID 99 (I): CB 39.691 39.691 38.690 1.001 RESID 99 (I): H 8.868 8.868 8.082 0.786 RESID 100 (V): N 129.871 129.871 123.200 6.671 RESID 100 (V): HA 4.666 4.666 4.801 -0.135 RESID 100 (V): CA 60.867 60.867 60.165 0.702 RESID 100 (V): CB 29.610 29.610 32.390 -2.780 RESID 100 (V): H 8.818 8.818 8.376 0.442 RESID 101 (V): N 128.299 128.299 125.469 2.830 RESID 101 (V): HA 3.369 3.369 4.407 -1.038 RESID 101 (V): CA 64.327 64.327 60.249 4.078 RESID 101 (V): CB 30.974 30.974 34.125 -3.151 RESID 101 (V): H 8.795 8.795 7.894 0.901 RESID 102 (G): N 115.466 115.466 110.488 4.978 RESID 102 (G): CA 43.680 43.680 44.235 -0.555 RESID 102 (G): H 8.393 8.393 8.245 0.148 RESID 103 (E): N 119.459 119.459 125.679 -6.220 RESID 103 (E): HA 4.955 4.955 4.294 0.661 RESID 103 (E): CA 54.746 54.746 57.765 -3.019 RESID 103 (E): CB 32.201 32.201 30.211 1.990 RESID 103 (E): H 8.386 8.386 8.273 0.113 RESID 104 (L): N 123.881 123.881 119.996 3.885 RESID 104 (L): HA 4.700 4.700 4.562 0.138 RESID 104 (L): CA 52.567 52.567 53.355 -0.788 RESID 104 (L): CB 44.058 44.058 42.183 1.875 RESID 104 (L): H 8.735 8.735 7.729 1.006 N HA C CA CB H RESID 3 (T): -0.931 0.079 ----- -1.313 -0.660 -0.403 RESID 4 (R): -2.266 ----- ----- ----- ----- 0.137 RESID 5 (P): ----- -0.042 ----- 1.724 0.714 ----- RESID 6 (Y): -2.963 -0.020 ----- -1.568 -0.161 -0.409 RESID 7 (L): 3.398 ----- ----- ----- -1.085 0.432 RESID 8 (G): ----- ----- ----- 0.605 ----- ----- RESID 9 (F): -1.057 0.647 ----- -1.425 -0.571 -0.489 RESID 10 (R): -2.788 0.195 ----- -1.278 0.645 -0.301 RESID 11 (V): 1.374 0.002 ----- -1.429 -1.478 0.445 RESID 12 (A): -6.240 -0.216 ----- -1.234 0.791 0.803 RESID 13 (V): -1.792 0.477 ----- -1.907 -1.166 0.016 RESID 14 (G): 1.534 ----- ----- -1.961 ----- 0.630 RESID 15 (R): -0.513 0.356 ----- -1.349 0.140 -0.057 RESID 16 (D): 2.808 -0.052 ----- -1.394 -0.607 0.154 RESID 17 (S): 0.034 -0.111 ----- -0.132 -1.640 0.491 RESID 18 (S): 2.244 0.204 ----- -1.670 -0.342 0.423 RESID 19 (G): 1.850 ----- ----- -0.690 ----- -0.457 RESID 20 (C): 3.522 -0.251 ----- 0.304 -2.686 0.043 RESID 21 (T): 3.636 0.628 ----- -2.054 1.292 0.728 RESID 22 (T): 0.861 -0.174 ----- -1.039 0.157 0.400 RESID 23 (L): -1.116 -0.130 ----- -1.272 -2.155 0.438 RESID 24 (S): 2.163 0.284 ----- -1.812 -0.748 0.592 RESID 25 (I): 4.833 -1.185 ----- 1.462 -4.971 0.884 RESID 26 (Q): 5.374 0.074 ----- -2.774 0.584 0.535 RESID 27 (E): 1.090 ----- ----- 0.467 0.039 -0.629 RESID 28 (V): ----- 0.050 ----- -0.657 1.132 ----- RESID 29 (T): 5.659 -0.419 ----- -0.095 -0.409 -0.427 RESID 30 (Q): 9.458 -1.011 ----- 2.132 -1.855 1.146 RESID 31 (T): 2.461 0.895 ----- -1.968 2.968 -0.441 RESID 32 (Y): 1.359 0.074 ----- -2.739 -2.485 1.882 RESID 33 (T): -1.660 -0.243 ----- -1.388 -2.999 -0.081 RESID 34 (G): 5.014 ----- ----- -1.723 ----- 0.305 RESID 35 (S): -2.669 -0.291 ----- 0.653 -1.604 0.338 RESID 36 (N): -1.367 0.188 ----- -1.381 -0.757 -0.308 RESID 37 (G): 6.769 ----- ----- -0.773 ----- 0.586 RESID 38 (G): -0.767 ----- ----- -0.877 ----- -0.118 RESID 39 (A): -1.506 -0.111 ----- -1.019 -1.951 0.262 RESID 40 (D): -1.158 -0.205 ----- 0.192 -1.165 0.002 RESID 41 (L): 1.297 0.010 ----- -2.199 -2.669 0.729 RESID 42 (M): 1.858 0.022 ----- -0.435 -0.888 0.329 RESID 43 (G): 1.836 ----- ----- -3.041 ----- -0.085 RESID 44 (P): ----- 0.146 ----- -2.652 0.216 ----- RESID 45 (A): -0.045 -0.237 ----- -0.806 -0.520 -0.419 RESID 46 (F): 2.358 -0.284 ----- 1.512 -0.308 0.760 RESID 47 (A): 2.416 0.081 ----- 0.116 -0.341 1.420 RESID 48 (A): -1.936 -0.010 ----- -0.226 -1.414 -0.175 RESID 49 (G): -3.258 ----- ----- -1.149 ----- -0.168 RESID 50 (L): 2.462 -0.927 ----- -0.913 -0.520 0.005 RESID 51 (R): -4.441 ----- ----- -1.215 -0.858 -0.583 RESID 52 (V): 1.396 -0.592 ----- 0.956 -0.843 0.173 RESID 53 (G): 1.703 ----- ----- -1.425 ----- 0.529 RESID 54 (D): 2.103 -0.112 ----- 1.672 -0.560 0.071 RESID 55 (Q): -1.384 0.467 ----- -2.502 0.332 1.013 RESID 56 (L): -2.019 0.327 ----- -0.407 0.559 0.179 RESID 57 (V): -0.723 0.105 ----- 0.066 -0.367 1.211 RESID 58 (R): 1.110 1.625 ----- -3.052 5.917 1.067 RESID 59 (F): 6.919 0.404 ----- 0.451 -0.043 1.799 RESID 60 (A): 2.077 -0.663 ----- -0.499 -2.549 -0.483 RESID 61 (G): -10.320 ----- ----- -0.785 ----- 1.127 RESID 62 (Y): 3.576 0.455 ----- -1.731 3.618 0.194 RESID 63 (T): 9.259 -0.312 ----- 2.401 -4.053 1.530 RESID 64 (V): -4.069 -0.061 ----- -1.714 -2.467 -0.508 RESID 65 (T): -4.379 0.081 ----- -2.929 -0.217 0.527 RESID 66 (E): -3.527 0.040 ----- -2.381 0.829 -0.415 RESID 67 (L): 6.566 -0.454 ----- -0.280 0.581 0.439 RESID 68 (A): -0.944 0.038 ----- -0.417 -1.097 0.496 RESID 69 (A): -1.121 -0.089 ----- -0.953 -0.885 -0.667 RESID 70 (F): 1.187 -0.440 ----- 0.852 -1.641 0.249 RESID 71 (N): -2.031 -0.381 ----- -1.840 -2.659 0.096 RESID 72 (T): 3.700 0.041 ----- 0.158 -1.356 0.078 RESID 73 (V): 4.218 -0.379 ----- 0.462 -0.988 0.410 RESID 74 (V): 0.076 -0.237 ----- 1.225 -0.484 0.629 RESID 75 (A): -2.146 -0.001 ----- -1.216 -1.393 -0.025 RESID 76 (R): -1.778 -0.378 ----- -0.262 0.636 0.091 RESID 77 (H): -5.684 0.318 ----- -0.891 0.926 0.502 RESID 78 (V): -2.497 0.190 ----- -0.687 -0.616 0.071 RESID 79 (R): 0.641 ----- ----- -1.198 -3.552 -1.105 RESID 80 (P): ----- -0.457 ----- 0.079 -0.013 ----- RESID 81 (S): -0.029 0.027 ----- 1.930 ----- -0.289 RESID 82 (A): 0.417 -0.172 ----- -0.230 -1.032 0.475 RESID 83 (S): -1.824 -0.411 ----- -0.706 -2.238 -0.059 RESID 84 (I): 8.730 ----- ----- -3.062 -1.794 1.342 RESID 85 (P): ----- 0.399 ----- -1.368 -0.732 ----- RESID 86 (V): 0.472 0.632 ----- -1.984 -0.695 1.081 RESID 87 (V): 1.835 0.554 ----- -0.130 -0.362 0.758 RESID 88 (F): -1.338 0.240 ----- -1.974 -2.452 1.141 RESID 89 (S): -1.232 0.041 ----- -2.460 -1.518 1.405 RESID 90 (R): 4.212 0.084 ----- -1.654 -0.337 0.574 RESID 91 (D): 7.242 -0.119 ----- -0.631 -0.651 0.267 RESID 92 (G): 0.697 ----- ----- -0.763 ----- -0.053 RESID 93 (V): 1.158 0.172 ----- -2.444 -0.652 0.232 RESID 94 (V): 1.692 0.248 ----- 0.408 -1.921 0.088 RESID 95 (M): 0.171 -0.586 ----- -0.564 -0.966 0.583 RESID 96 (S): -5.220 0.363 ----- -1.510 0.390 -0.385 RESID 97 (A): -4.882 0.058 ----- -1.609 0.810 0.850 RESID 98 (T): -1.016 0.470 ----- -1.565 0.717 0.333 RESID 99 (I): -0.778 -0.355 ----- 0.160 1.001 0.786 RESID 100 (V): 6.671 -0.135 ----- 0.702 -2.780 0.442 RESID 101 (V): 2.830 -1.038 ----- 4.078 -3.151 0.901 RESID 102 (G): 4.978 ----- ----- -0.555 ----- 0.148 RESID 103 (E): -6.220 0.661 ----- -3.019 1.990 0.113 RESID 104 (L): 3.885 0.138 ----- -0.788 1.875 1.006 DATA CS_STAT_INFO N RMS: 3.694 ppm Count: 97 Average Difference: -0.739 +/- 3.638 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 107 Average Difference: -0.001 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 101 Average Difference: 0.790 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 89 Average Difference: 0.676 +/- 1.613 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 97 Average Difference: -0.315 +/- 0.578 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 122.611 122.611 113.892 8.719 RESID 2 (L): HA 4.392 4.392 4.939 -0.547 RESID 2 (L): CA 54.332 54.332 55.142 -0.810 RESID 2 (L): CB 41.317 41.317 44.099 -2.782 RESID 2 (L): H 8.535 8.535 8.300 0.235 RESID 3 (T): N 112.475 112.475 113.481 -1.006 RESID 3 (T): HA 4.777 4.777 4.546 0.231 RESID 3 (T): CA 59.259 59.259 60.395 -1.136 RESID 3 (T): CB 70.185 70.185 70.996 -0.811 RESID 3 (T): H 7.903 7.903 8.304 -0.401 RESID 4 (R): N 120.183 120.183 121.640 -1.457 RESID 4 (R): H 8.809 8.809 8.398 0.411 RESID 5 (P): HA 4.372 4.372 4.476 -0.104 RESID 5 (P): CA 65.017 65.017 63.454 1.563 RESID 5 (P): CB 31.588 31.588 30.224 1.364 RESID 6 (Y): N 120.727 120.727 122.736 -2.009 RESID 6 (Y): HA 4.634 4.634 4.636 -0.002 RESID 6 (Y): CA 56.076 56.076 57.189 -1.113 RESID 6 (Y): CB 41.054 41.054 42.162 -1.108 RESID 6 (Y): H 7.530 7.530 8.108 -0.578 RESID 7 (L): N 126.575 126.575 121.451 5.124 RESID 7 (L): CB 42.407 42.407 43.356 -0.949 RESID 7 (L): H 8.500 8.500 7.951 0.549 RESID 8 (G): CA 45.707 45.707 44.658 1.048 RESID 9 (F): N 114.612 114.612 115.381 -0.769 RESID 9 (F): HA 5.358 5.358 4.705 0.653 RESID 9 (F): CA 55.262 55.262 56.714 -1.452 RESID 9 (F): CB 39.454 39.454 41.008 -1.554 RESID 9 (F): H 7.102 7.102 7.192 -0.090 RESID 10 (R): N 117.800 117.800 120.942 -3.142 RESID 10 (R): HA 4.671 4.671 4.751 -0.080 RESID 10 (R): CA 53.399 53.399 54.997 -1.598 RESID 10 (R): CB 33.815 33.815 33.207 0.608 RESID 10 (R): H 8.206 8.206 8.554 -0.348 RESID 11 (V): N 117.216 117.216 119.053 -1.837 RESID 11 (V): HA 5.167 5.167 5.159 0.008 RESID 11 (V): CA 58.190 58.190 59.520 -1.330 RESID 11 (V): CB 33.875 33.875 34.161 -0.286 RESID 11 (V): H 8.601 8.601 8.425 0.176 RESID 12 (A): N 123.025 123.025 130.929 -7.904 RESID 12 (A): HA 4.580 4.580 4.758 -0.178 RESID 12 (A): CA 49.543 49.543 50.782 -1.239 RESID 12 (A): CB 21.782 21.782 20.708 1.074 RESID 12 (A): H 8.861 8.861 8.036 0.825 RESID 13 (V): N 121.395 121.395 125.402 -4.007 RESID 13 (V): HA 4.551 4.551 4.639 -0.088 RESID 13 (V): CA 61.283 61.283 61.295 -0.012 RESID 13 (V): CB 31.694 31.694 32.248 -0.554 RESID 13 (V): H 8.585 8.585 8.636 -0.051 RESID 14 (G): N 117.546 117.546 117.436 0.110 RESID 14 (G): CA 43.384 43.384 45.133 -1.748 RESID 14 (G): H 8.789 8.789 8.715 0.074 RESID 15 (R): N 120.075 120.075 120.125 -0.050 RESID 15 (R): HA 5.110 5.110 4.717 0.393 RESID 15 (R): CA 53.893 53.893 54.824 -0.931 RESID 15 (R): CB 32.756 32.756 32.384 0.372 RESID 15 (R): H 8.299 8.299 8.395 -0.096 RESID 16 (D): N 123.872 123.872 122.297 1.575 RESID 16 (D): HA 4.745 4.745 4.781 -0.036 RESID 16 (D): CA 51.371 51.371 52.601 -1.230 RESID 16 (D): CB 40.752 40.752 42.081 -1.329 RESID 16 (D): H 8.619 8.619 8.476 0.143 RESID 17 (S): N 114.309 114.309 113.979 0.330 RESID 17 (S): HA 4.196 4.196 4.312 -0.116 RESID 17 (S): CA 59.950 59.950 60.285 -0.335 RESID 17 (S): CB 61.825 61.825 63.699 -1.874 RESID 17 (S): H 8.624 8.624 8.147 0.477 RESID 18 (S): N 117.903 117.903 116.205 1.698 RESID 18 (S): HA 4.597 4.597 4.404 0.193 RESID 18 (S): CA 57.732 57.732 59.638 -1.906 RESID 18 (S): CB 63.470 63.470 64.378 -0.908 RESID 18 (S): H 8.385 8.385 7.904 0.481 RESID 19 (G): N 109.883 109.883 109.501 0.382 RESID 19 (G): CA 44.171 44.171 45.118 -0.947 RESID 19 (G): H 8.214 8.214 8.529 -0.315 RESID 20 (C): N 122.167 122.167 119.457 2.710 RESID 20 (C): HA 4.488 4.488 4.692 -0.204 RESID 20 (C): CA 58.037 58.037 57.267 0.770 RESID 20 (C): CB 26.685 26.685 28.761 -2.076 RESID 20 (C): H 8.286 8.286 8.223 0.063 RESID 21 (T): N 119.387 119.387 116.779 2.608 RESID 21 (T): HA 4.764 4.764 4.174 0.590 RESID 21 (T): CA 61.953 61.953 63.981 -2.028 RESID 21 (T): CB 68.795 68.795 67.697 1.098 RESID 21 (T): H 8.626 8.626 7.987 0.639 RESID 22 (T): N 116.611 116.611 115.696 0.915 RESID 22 (T): HA 4.513 4.513 4.698 -0.185 RESID 22 (T): CA 58.918 58.918 60.110 -1.192 RESID 22 (T): CB 71.128 71.128 71.587 -0.459 RESID 22 (T): H 8.343 8.343 8.061 0.282 RESID 23 (L): N 122.893 122.893 121.213 1.680 RESID 23 (L): HA 4.932 4.932 5.123 -0.191 RESID 23 (L): CA 52.487 52.487 54.222 -1.735 RESID 23 (L): CB 42.265 42.265 45.509 -3.244 RESID 23 (L): H 9.157 9.157 8.487 0.670 RESID 24 (S): N 116.771 116.771 117.664 -0.893 RESID 24 (S): HA 5.173 5.173 4.655 0.518 RESID 24 (S): CA 55.247 55.247 57.142 -1.895 RESID 24 (S): CB 64.841 64.841 64.695 0.145 RESID 24 (S): H 8.656 8.656 7.996 0.660 RESID 25 (I): N 122.747 122.747 124.683 -1.936 RESID 25 (I): HA 4.031 4.031 4.788 -0.757 RESID 25 (I): CA 61.270 61.270 59.657 1.613 RESID 25 (I): CB 34.649 34.649 40.151 -5.502 RESID 25 (I): H 9.023 9.023 8.409 0.614 RESID 26 (Q): N 129.779 129.779 127.047 2.732 RESID 26 (Q): HA 4.429 4.429 4.433 -0.004 RESID 26 (Q): CA 54.587 54.587 56.955 -2.368 RESID 26 (Q): CB 30.276 30.276 30.238 0.038 RESID 26 (Q): H 9.093 9.093 8.499 0.594 RESID 27 (E): N 118.722 118.722 117.696 1.026 RESID 27 (E): CA 54.964 54.964 54.581 0.383 RESID 27 (E): CB 33.022 33.022 32.626 0.396 RESID 27 (E): H 7.479 7.479 7.964 -0.485 RESID 28 (V): HA 4.443 4.443 4.442 0.001 RESID 28 (V): CA 61.155 61.155 60.890 0.265 RESID 28 (V): CB 33.680 33.680 32.474 1.206 RESID 29 (T): N 124.459 124.459 118.698 5.761 RESID 29 (T): HA 4.183 4.183 4.744 -0.561 RESID 29 (T): CA 62.474 62.474 62.725 -0.251 RESID 29 (T): CB 68.811 68.811 68.916 -0.105 RESID 29 (T): H 8.009 8.009 8.472 -0.463 RESID 30 (Q): N 130.053 130.053 120.299 9.754 RESID 30 (Q): HA 3.522 3.522 4.412 -0.889 RESID 30 (Q): CA 58.886 58.886 57.214 1.672 RESID 30 (Q): CB 27.305 27.305 28.898 -1.593 RESID 30 (Q): H 9.321 9.321 8.276 1.045 RESID 31 (T): N 111.234 111.234 107.776 3.458 RESID 31 (T): HA 5.509 5.509 4.598 0.911 RESID 31 (T): CA 58.798 58.798 61.069 -2.271 RESID 31 (T): CB 71.374 71.374 68.837 2.537 RESID 31 (T): H 7.630 7.630 7.837 -0.207 RESID 32 (Y): N 121.998 121.998 120.916 1.082 RESID 32 (Y): HA 4.803 4.803 4.766 0.037 RESID 32 (Y): CA 54.799 54.799 57.574 -2.775 RESID 32 (Y): CB 39.718 39.718 42.251 -2.533 RESID 32 (Y): H 9.359 9.359 7.417 1.942 RESID 33 (T): N 114.039 114.039 115.595 -1.556 RESID 33 (T): HA 4.390 4.390 4.699 -0.309 RESID 33 (T): CA 59.896 59.896 61.372 -1.476 RESID 33 (T): CB 69.135 69.135 72.191 -3.056 RESID 33 (T): H 7.985 7.985 8.192 -0.207 RESID 34 (G): N 113.445 113.445 109.457 3.988 RESID 34 (G): CA 44.072 44.072 45.657 -1.585 RESID 34 (G): H 8.698 8.698 8.380 0.318 RESID 35 (S): N 113.837 113.837 115.198 -1.361 RESID 35 (S): HA 4.264 4.264 4.505 -0.241 RESID 35 (S): CA 57.651 57.651 56.889 0.762 RESID 35 (S): CB 63.056 63.056 64.747 -1.691 RESID 35 (S): H 8.039 8.039 7.601 0.438 RESID 36 (N): N 119.749 119.749 121.111 -1.362 RESID 36 (N): HA 4.584 4.584 4.396 0.188 RESID 36 (N): CA 52.781 52.781 53.931 -1.150 RESID 36 (N): CB 37.186 37.186 37.686 -0.500 RESID 36 (N): H 8.767 8.767 9.069 -0.302 RESID 37 (G): N 110.628 110.628 102.234 8.394 RESID 37 (G): CA 44.585 44.585 45.263 -0.678 RESID 37 (G): H 8.496 8.496 7.782 0.714 RESID 38 (G): N 108.654 108.654 109.536 -0.882 RESID 38 (G): CA 44.100 44.100 45.063 -0.963 RESID 38 (G): H 7.955 7.955 8.106 -0.151 RESID 39 (A): N 123.326 123.326 123.954 -0.628 RESID 39 (A): HA 4.211 4.211 4.350 -0.139 RESID 39 (A): CA 50.838 50.838 51.794 -0.956 RESID 39 (A): CB 18.729 18.729 21.134 -2.405 RESID 39 (A): H 8.028 8.028 7.708 0.320 RESID 40 (D): N 119.573 119.573 120.279 -0.706 RESID 40 (D): HA 4.387 4.387 4.607 -0.220 RESID 40 (D): CA 53.994 53.994 54.035 -0.041 RESID 40 (D): CB 39.627 39.627 41.304 -1.677 RESID 40 (D): H 8.261 8.261 8.277 -0.016 RESID 41 (L): N 123.899 123.899 122.826 1.073 RESID 41 (L): HA 4.442 4.442 4.404 0.038 RESID 41 (L): CA 52.221 52.221 54.278 -2.057 RESID 41 (L): CB 43.009 43.009 45.625 -2.616 RESID 41 (L): H 8.663 8.663 8.168 0.495 RESID 42 (M): N 119.684 119.684 117.820 1.864 RESID 42 (M): HA 4.730 4.730 4.674 0.056 RESID 42 (M): CA 54.695 54.695 54.904 -0.208 RESID 42 (M): CB 32.194 32.194 33.085 -0.891 RESID 42 (M): H 8.553 8.553 8.151 0.402 RESID 43 (G): N 113.052 113.052 112.954 0.098 RESID 43 (G): CA 43.378 43.378 46.343 -2.965 RESID 43 (G): H 8.618 8.618 8.608 0.010 RESID 44 (P): HA 4.720 4.720 4.500 0.220 RESID 44 (P): CA 61.231 61.231 64.765 -3.534 RESID 44 (P): CB 31.953 31.953 31.577 0.376 RESID 45 (A): N 120.693 120.693 122.003 -1.310 RESID 45 (A): HA 3.984 3.984 4.082 -0.098 RESID 45 (A): CA 53.804 53.804 55.033 -1.229 RESID 45 (A): CB 17.967 17.967 17.922 0.045 RESID 45 (A): H 7.524 7.524 8.289 -0.765 RESID 46 (F): N 122.306 122.306 118.408 3.898 RESID 46 (F): HA 3.962 3.962 4.155 -0.193 RESID 46 (F): CA 60.326 60.326 59.819 0.507 RESID 46 (F): CB 38.620 38.620 39.012 -0.392 RESID 46 (F): H 8.603 8.603 8.135 0.468 RESID 47 (A): N 123.253 123.253 121.195 2.058 RESID 47 (A): HA 4.088 4.088 4.062 0.026 RESID 47 (A): CA 53.951 53.951 54.270 -0.319 RESID 47 (A): CB 17.647 17.647 18.345 -0.698 RESID 47 (A): H 9.199 9.199 7.678 1.521 RESID 48 (A): N 117.571 117.571 119.007 -1.436 RESID 48 (A): HA 4.303 4.303 4.224 0.079 RESID 48 (A): CA 51.687 51.687 52.119 -0.432 RESID 48 (A): CB 18.772 18.772 20.015 -1.243 RESID 48 (A): H 7.262 7.262 7.542 -0.280 RESID 49 (G): N 103.229 103.229 106.125 -2.896 RESID 49 (G): CA 43.619 43.619 44.640 -1.021 RESID 49 (G): H 7.461 7.461 7.932 -0.471 RESID 50 (L): N 120.470 120.470 121.302 -0.832 RESID 50 (L): HA 3.518 3.518 4.025 -0.507 RESID 50 (L): CA 54.412 54.412 55.884 -1.472 RESID 50 (L): CB 40.955 40.955 41.062 -0.107 RESID 50 (L): H 7.224 7.224 7.963 -0.739 RESID 51 (R): N 119.645 119.645 124.328 -4.683 RESID 51 (R): CA 52.491 52.491 53.862 -1.371 RESID 51 (R): CB 33.816 33.816 34.507 -0.691 RESID 51 (R): H 8.678 8.678 7.831 0.847 RESID 52 (V): N 119.995 119.995 119.177 0.818 RESID 52 (V): HA 3.223 3.223 3.872 -0.649 RESID 52 (V): CA 64.218 64.218 62.869 1.349 RESID 52 (V): CB 30.149 30.149 30.466 -0.317 RESID 52 (V): H 8.482 8.482 8.339 0.143 RESID 53 (G): N 117.052 117.052 116.180 0.872 RESID 53 (G): CA 43.425 43.425 44.836 -1.411 RESID 53 (G): H 9.122 9.122 8.451 0.671 RESID 54 (D): N 124.203 124.203 122.738 1.465 RESID 54 (D): HA 4.833 4.833 4.830 0.003 RESID 54 (D): CA 54.734 54.734 54.049 0.685 RESID 54 (D): CB 40.279 40.279 41.409 -1.130 RESID 54 (D): H 7.848 7.848 7.714 0.134 RESID 55 (Q): N 121.703 121.703 122.565 -0.862 RESID 55 (Q): HA 4.867 4.867 4.423 0.444 RESID 55 (Q): CA 53.526 53.526 56.693 -3.167 RESID 55 (Q): CB 29.032 29.032 29.965 -0.933 RESID 55 (Q): H 9.158 9.158 8.243 0.915 RESID 56 (L): N 124.733 124.733 124.276 0.457 RESID 56 (L): HA 4.187 4.187 4.683 -0.496 RESID 56 (L): CA 55.195 55.195 53.922 1.273 RESID 56 (L): CB 42.013 42.013 42.620 -0.607 RESID 56 (L): H 8.770 8.770 8.172 0.598 RESID 57 (V): N 123.383 123.383 124.578 -1.195 RESID 57 (V): HA 4.308 4.308 4.398 -0.090 RESID 57 (V): CA 63.143 63.143 61.861 1.282 RESID 57 (V): CB 32.635 32.635 33.611 -0.977 RESID 57 (V): H 8.889 8.889 8.093 0.796 RESID 58 (R): N 118.094 118.094 118.816 -0.722 RESID 58 (R): HA 5.338 5.338 3.820 1.518 RESID 58 (R): CA 54.212 54.212 57.550 -3.338 RESID 58 (R): CB 34.613 34.613 28.665 5.948 RESID 58 (R): H 8.531 8.531 7.521 1.010 RESID 59 (F): N 123.332 123.332 116.244 7.088 RESID 59 (F): HA 4.935 4.935 4.602 0.333 RESID 59 (F): CA 56.856 56.856 56.247 0.609 RESID 59 (F): CB 42.971 42.971 42.963 0.008 RESID 59 (F): H 9.295 9.295 7.595 1.700 RESID 60 (A): N 127.537 127.537 125.663 1.874 RESID 60 (A): HA 3.587 3.587 4.282 -0.695 RESID 60 (A): CA 52.374 52.374 52.792 -0.418 RESID 60 (A): CB 15.473 15.473 17.994 -2.521 RESID 60 (A): H 8.356 8.356 8.866 -0.510 RESID 61 (G): N 103.058 103.058 113.161 -10.103 RESID 61 (G): CA 43.787 43.787 44.536 -0.749 RESID 61 (G): H 9.178 9.178 8.049 1.129 RESID 62 (Y): N 120.218 120.218 115.524 4.694 RESID 62 (Y): HA 4.630 4.630 4.199 0.431 RESID 62 (Y): CA 56.577 56.577 57.937 -1.360 RESID 62 (Y): CB 38.892 38.892 35.188 3.704 RESID 62 (Y): H 7.888 7.888 7.538 0.350 RESID 63 (T): N 120.933 120.933 113.083 7.850 RESID 63 (T): HA 4.479 4.479 5.006 -0.527 RESID 63 (T): CA 62.851 62.851 60.479 2.372 RESID 63 (T): CB 67.848 67.848 71.276 -3.428 RESID 63 (T): H 9.108 9.108 7.598 1.510 RESID 64 (V): N 121.039 121.039 126.858 -5.819 RESID 64 (V): HA 4.599 4.599 4.803 -0.204 RESID 64 (V): CA 58.867 58.867 60.455 -1.588 RESID 64 (V): CB 33.004 33.004 35.422 -2.418 RESID 64 (V): H 7.782 7.782 8.294 -0.512 RESID 65 (T): N 114.373 114.373 118.675 -4.302 RESID 65 (T): HA 4.452 4.452 4.374 0.078 RESID 65 (T): CA 60.536 60.536 63.076 -2.540 RESID 65 (T): CB 69.037 69.037 69.393 -0.356 RESID 65 (T): H 9.053 9.053 8.452 0.601 RESID 66 (E): N 115.766 115.766 119.320 -3.554 RESID 66 (E): HA 4.563 4.563 4.525 0.038 RESID 66 (E): CA 53.387 53.387 55.292 -1.905 RESID 66 (E): CB 31.565 31.565 30.661 0.904 RESID 66 (E): H 7.345 7.345 7.905 -0.560 RESID 67 (L): N 124.674 124.674 118.723 5.951 RESID 67 (L): HA 3.934 3.934 4.340 -0.406 RESID 67 (L): CA 57.535 57.535 57.829 -0.294 RESID 67 (L): CB 41.053 41.053 40.703 0.351 RESID 67 (L): H 8.906 8.906 8.627 0.279 RESID 68 (A): N 120.493 120.493 121.083 -0.590 RESID 68 (A): HA 4.136 4.136 4.108 0.028 RESID 68 (A): CA 54.674 54.674 55.021 -0.347 RESID 68 (A): CB 16.521 16.521 17.608 -1.087 RESID 68 (A): H 9.022 9.022 8.565 0.457 RESID 69 (A): N 119.695 119.695 120.512 -0.817 RESID 69 (A): HA 4.162 4.162 4.321 -0.159 RESID 69 (A): CA 54.020 54.020 54.819 -0.798 RESID 69 (A): CB 17.663 17.663 18.657 -0.994 RESID 69 (A): H 7.258 7.258 8.015 -0.757 RESID 70 (F): N 119.274 119.274 118.918 0.356 RESID 70 (F): HA 3.959 3.959 4.335 -0.376 RESID 70 (F): CA 60.960 60.960 60.646 0.314 RESID 70 (F): CB 38.432 38.432 39.930 -1.498 RESID 70 (F): H 7.769 7.769 7.792 -0.023 RESID 71 (N): N 117.363 117.363 118.612 -1.249 RESID 71 (N): HA 4.102 4.102 4.683 -0.581 RESID 71 (N): CA 54.697 54.697 56.287 -1.590 RESID 71 (N): CB 36.073 36.073 38.820 -2.747 RESID 71 (N): H 8.801 8.801 8.764 0.037 RESID 72 (T): N 119.746 119.746 115.410 4.336 RESID 72 (T): HA 4.220 4.220 4.186 0.034 RESID 72 (T): CA 65.927 65.927 65.638 0.289 RESID 72 (T): CB 67.600 67.600 68.728 -1.129 RESID 72 (T): H 8.109 8.109 8.052 0.057 RESID 73 (V): N 123.156 123.156 119.656 3.500 RESID 73 (V): HA 3.455 3.455 3.860 -0.405 RESID 73 (V): CA 66.156 66.156 65.394 0.762 RESID 73 (V): CB 30.336 30.336 30.680 -0.344 RESID 73 (V): H 7.744 7.744 7.480 0.264 RESID 74 (V): N 120.420 120.420 120.668 -0.248 RESID 74 (V): HA 3.366 3.366 3.667 -0.301 RESID 74 (V): CA 65.598 65.598 64.677 0.921 RESID 74 (V): CB 30.485 30.485 30.893 -0.408 RESID 74 (V): H 8.154 8.154 7.603 0.551 RESID 75 (A): N 120.206 120.206 122.034 -1.828 RESID 75 (A): HA 3.995 3.995 4.037 -0.042 RESID 75 (A): CA 53.999 53.999 55.043 -1.044 RESID 75 (A): CB 16.964 16.964 18.453 -1.489 RESID 75 (A): H 7.788 7.788 7.804 -0.016 RESID 76 (R): N 114.701 114.701 115.515 -0.814 RESID 76 (R): HA 4.085 4.085 4.345 -0.260 RESID 76 (R): CA 56.982 56.982 57.435 -0.453 RESID 76 (R): CB 30.684 30.684 29.819 0.865 RESID 76 (R): H 7.705 7.705 7.391 0.314 RESID 77 (H): N 112.695 112.695 116.299 -3.604 RESID 77 (H): HA 4.810 4.810 4.484 0.326 RESID 77 (H): CA 56.161 56.161 56.855 -0.694 RESID 77 (H): CB 31.033 31.033 30.211 0.822 RESID 77 (H): H 8.123 8.123 7.375 0.748 RESID 78 (V): N 119.219 119.219 120.844 -1.625 RESID 78 (V): HA 3.893 3.893 3.775 0.118 RESID 78 (V): CA 63.565 63.565 64.153 -0.587 RESID 78 (V): CB 29.128 29.128 29.705 -0.577 RESID 78 (V): H 8.034 8.034 8.042 -0.008 RESID 79 (R): N 126.908 126.908 126.991 -0.083 RESID 79 (R): CA 51.361 51.361 52.951 -1.590 RESID 79 (R): CB 30.191 30.191 33.733 -3.542 RESID 79 (R): H 7.023 7.023 7.829 -0.806 RESID 80 (P): HA 4.025 4.025 4.539 -0.514 RESID 80 (P): CA 63.570 63.570 63.434 0.136 RESID 80 (P): CB 31.212 31.212 31.460 -0.248 RESID 81 (S): N 115.039 115.039 114.527 0.512 RESID 81 (S): HA 4.047 4.047 3.992 0.055 RESID 81 (S): CA 60.713 60.713 59.505 1.208 RESID 81 (S): H 8.210 8.210 8.488 -0.278 RESID 82 (A): N 123.546 123.546 124.027 -0.481 RESID 82 (A): HA 4.346 4.346 4.541 -0.195 RESID 82 (A): CA 51.506 51.506 51.231 0.275 RESID 82 (A): CB 19.095 19.095 19.984 -0.889 RESID 82 (A): H 7.770 7.770 7.369 0.401 RESID 83 (S): N 116.753 116.753 120.858 -4.105 RESID 83 (S): HA 5.129 5.129 4.800 0.329 RESID 83 (S): CA 56.582 56.582 57.538 -0.956 RESID 83 (S): CB 62.554 62.554 64.347 -1.793 RESID 83 (S): H 8.524 8.524 8.597 -0.073 RESID 84 (I): N 126.985 126.985 122.597 4.388 RESID 84 (I): CA 54.786 54.786 58.408 -3.622 RESID 84 (I): CB 38.424 38.424 42.332 -3.908 RESID 84 (I): H 9.599 9.599 8.138 1.461 RESID 85 (P): HA 4.945 4.945 4.504 0.441 RESID 85 (P): CA 61.554 61.554 62.664 -1.110 RESID 85 (P): CB 31.427 31.427 31.202 0.225 RESID 86 (V): N 123.811 123.811 124.832 -1.021 RESID 86 (V): HA 4.849 4.849 4.217 0.632 RESID 86 (V): CA 59.773 59.773 61.195 -1.422 RESID 86 (V): CB 34.644 34.644 34.924 -0.280 RESID 86 (V): H 9.033 9.033 7.981 1.052 RESID 87 (V): N 127.839 127.839 126.881 0.958 RESID 87 (V): HA 4.972 4.972 4.487 0.485 RESID 87 (V): CA 60.693 60.693 60.010 0.683 RESID 87 (V): CB 32.418 32.418 32.495 -0.077 RESID 87 (V): H 9.132 9.132 8.231 0.901 RESID 88 (F): N 127.301 127.301 126.248 1.053 RESID 88 (F): HA 5.618 5.618 5.618 0.000 RESID 88 (F): CA 54.211 54.211 54.752 -0.541 RESID 88 (F): CB 41.002 41.002 42.492 -1.490 RESID 88 (F): H 9.248 9.248 7.842 1.406 RESID 89 (S): N 113.734 113.734 114.559 -0.825 RESID 89 (S): HA 5.336 5.336 5.006 0.330 RESID 89 (S): CA 54.452 54.452 56.624 -2.172 RESID 89 (S): CB 64.474 64.474 66.230 -1.756 RESID 89 (S): H 9.689 9.689 8.251 1.438 RESID 90 (R): N 128.114 128.114 125.305 2.809 RESID 90 (R): HA 4.747 4.747 4.463 0.284 RESID 90 (R): CA 54.122 54.122 55.361 -1.239 RESID 90 (R): CB 32.336 32.336 30.623 1.713 RESID 90 (R): H 8.561 8.561 8.029 0.532 RESID 91 (D): N 129.790 129.790 119.957 9.833 RESID 91 (D): HA 4.269 4.269 4.344 -0.075 RESID 91 (D): CA 54.501 54.501 55.250 -0.749 RESID 91 (D): CB 39.081 39.081 39.218 -0.137 RESID 91 (D): H 9.461 9.461 8.309 1.152 RESID 92 (G): N 102.404 102.404 102.857 -0.453 RESID 92 (G): CA 44.305 44.305 44.984 -0.679 RESID 92 (G): H 8.391 8.391 8.067 0.324 RESID 93 (V): N 123.090 123.090 120.258 2.832 RESID 93 (V): HA 4.002 4.002 4.088 -0.086 RESID 93 (V): CA 61.266 61.266 61.411 -0.145 RESID 93 (V): CB 31.818 31.818 33.535 -1.717 RESID 93 (V): H 7.682 7.682 7.712 -0.030 RESID 94 (V): N 128.414 128.414 126.141 2.273 RESID 94 (V): HA 4.134 4.134 3.854 0.280 RESID 94 (V): CA 62.340 62.340 61.877 0.463 RESID 94 (V): CB 30.116 30.116 31.904 -1.788 RESID 94 (V): H 8.400 8.400 8.240 0.160 RESID 95 (M): N 129.196 129.196 128.825 0.371 RESID 95 (M): HA 4.352 4.352 4.718 -0.366 RESID 95 (M): CA 53.674 53.674 54.249 -0.575 RESID 95 (M): CB 36.104 36.104 36.328 -0.224 RESID 95 (M): H 9.100 9.100 8.133 0.967 RESID 96 (S): N 111.540 111.540 116.663 -5.123 RESID 96 (S): HA 5.469 5.469 5.302 0.167 RESID 96 (S): CA 55.830 55.830 57.235 -1.405 RESID 96 (S): CB 65.471 65.471 66.009 -0.538 RESID 96 (S): H 8.004 8.004 8.219 -0.215 RESID 97 (A): N 124.079 124.079 127.944 -3.865 RESID 97 (A): HA 4.788 4.788 4.843 -0.055 RESID 97 (A): CA 50.399 50.399 52.074 -1.675 RESID 97 (A): CB 22.544 22.544 22.426 0.118 RESID 97 (A): H 9.145 9.145 8.482 0.663 RESID 98 (T): N 117.342 117.342 118.611 -1.269 RESID 98 (T): HA 4.823 4.823 4.320 0.503 RESID 98 (T): CA 61.053 61.053 63.284 -2.231 RESID 98 (T): CB 69.913 69.913 68.952 0.961 RESID 98 (T): H 8.754 8.754 8.429 0.325 RESID 99 (I): N 125.689 125.689 125.501 0.188 RESID 99 (I): HA 4.111 4.111 4.546 -0.435 RESID 99 (I): CA 59.369 59.369 60.115 -0.746 RESID 99 (I): CB 39.691 39.691 39.816 -0.126 RESID 99 (I): H 8.868 8.868 7.949 0.919 RESID 100 (V): N 129.871 129.871 127.628 2.243 RESID 100 (V): HA 4.666 4.666 4.061 0.605 RESID 100 (V): CA 60.867 60.867 61.681 -0.814 RESID 100 (V): CB 29.610 29.610 31.806 -2.196 RESID 100 (V): H 8.818 8.818 8.557 0.261 RESID 101 (V): N 128.299 128.299 127.376 0.923 RESID 101 (V): HA 3.369 3.369 4.166 -0.797 RESID 101 (V): CA 64.327 64.327 62.013 2.314 RESID 101 (V): CB 30.974 30.974 32.599 -1.625 RESID 101 (V): H 8.795 8.795 7.622 1.173 RESID 102 (G): N 115.466 115.466 113.734 1.732 RESID 102 (G): CA 43.680 43.680 43.985 -0.305 RESID 102 (G): H 8.393 8.393 8.633 -0.240 RESID 103 (E): N 119.459 119.459 125.872 -6.413 RESID 103 (E): HA 4.955 4.955 4.365 0.590 RESID 103 (E): CA 54.746 54.746 57.601 -2.855 RESID 103 (E): CB 32.201 32.201 30.192 2.009 RESID 103 (E): H 8.386 8.386 8.627 -0.241 RESID 104 (L): N 123.881 123.881 119.616 4.265 RESID 104 (L): HA 4.700 4.700 4.570 0.130 RESID 104 (L): CA 52.567 52.567 53.813 -1.246 RESID 104 (L): CB 44.058 44.058 40.919 3.139 RESID 104 (L): H 8.735 8.735 7.899 0.836 N HA C CA CB H RESID 3 (T): -1.006 0.231 ----- -1.136 -0.811 -0.401 RESID 4 (R): -1.457 ----- ----- ----- ----- 0.411 RESID 5 (P): ----- -0.104 ----- 1.563 1.364 ----- RESID 6 (Y): -2.009 -0.002 ----- -1.113 -1.108 -0.578 RESID 7 (L): 5.124 ----- ----- ----- -0.949 0.549 RESID 8 (G): ----- ----- ----- 1.048 ----- ----- RESID 9 (F): -0.769 0.653 ----- -1.452 -1.554 -0.090 RESID 10 (R): -3.142 -0.080 ----- -1.598 0.608 -0.348 RESID 11 (V): -1.837 0.008 ----- -1.330 -0.286 0.176 RESID 12 (A): -7.904 -0.178 ----- -1.239 1.074 0.825 RESID 13 (V): -4.007 -0.088 ----- -0.012 -0.554 -0.051 RESID 14 (G): 0.110 ----- ----- -1.748 ----- 0.074 RESID 15 (R): -0.050 0.393 ----- -0.931 0.372 -0.096 RESID 16 (D): 1.575 -0.036 ----- -1.230 -1.329 0.143 RESID 17 (S): 0.330 -0.116 ----- -0.335 -1.874 0.477 RESID 18 (S): 1.698 0.193 ----- -1.906 -0.908 0.481 RESID 19 (G): 0.382 ----- ----- -0.947 ----- -0.315 RESID 20 (C): 2.710 -0.204 ----- 0.770 -2.076 0.063 RESID 21 (T): 2.608 0.590 ----- -2.028 1.098 0.639 RESID 22 (T): 0.915 -0.185 ----- -1.192 -0.459 0.282 RESID 23 (L): 1.680 -0.191 ----- -1.735 -3.244 0.670 RESID 24 (S): -0.893 0.518 ----- -1.895 0.145 0.660 RESID 25 (I): -1.936 -0.757 ----- 1.613 -5.502 0.614 RESID 26 (Q): 2.732 -0.004 ----- -2.368 0.038 0.594 RESID 27 (E): 1.026 ----- ----- 0.383 0.396 -0.485 RESID 28 (V): ----- 0.001 ----- 0.265 1.206 ----- RESID 29 (T): 5.761 -0.561 ----- -0.251 -0.105 -0.463 RESID 30 (Q): 9.754 -0.889 ----- 1.672 -1.593 1.045 RESID 31 (T): 3.458 0.911 ----- -2.271 2.537 -0.207 RESID 32 (Y): 1.082 0.037 ----- -2.775 -2.533 1.942 RESID 33 (T): -1.556 -0.309 ----- -1.476 -3.056 -0.207 RESID 34 (G): 3.988 ----- ----- -1.585 ----- 0.318 RESID 35 (S): -1.361 -0.241 ----- 0.762 -1.691 0.438 RESID 36 (N): -1.362 0.188 ----- -1.150 -0.500 -0.302 RESID 37 (G): 8.394 ----- ----- -0.678 ----- 0.714 RESID 38 (G): -0.882 ----- ----- -0.963 ----- -0.151 RESID 39 (A): -0.628 -0.139 ----- -0.956 -2.405 0.320 RESID 40 (D): -0.706 -0.220 ----- -0.041 -1.677 -0.016 RESID 41 (L): 1.073 0.038 ----- -2.057 -2.616 0.495 RESID 42 (M): 1.864 0.056 ----- -0.208 -0.891 0.402 RESID 43 (G): 0.098 ----- ----- -2.965 ----- 0.010 RESID 44 (P): ----- 0.220 ----- -3.534 0.376 ----- RESID 45 (A): -1.310 -0.098 ----- -1.229 0.045 -0.765 RESID 46 (F): 3.898 -0.193 ----- 0.507 -0.392 0.468 RESID 47 (A): 2.058 0.026 ----- -0.319 -0.698 1.521 RESID 48 (A): -1.436 0.079 ----- -0.432 -1.243 -0.280 RESID 49 (G): -2.896 ----- ----- -1.021 ----- -0.471 RESID 50 (L): -0.832 -0.507 ----- -1.472 -0.107 -0.739 RESID 51 (R): -4.683 ----- ----- -1.371 -0.691 0.847 RESID 52 (V): 0.818 -0.649 ----- 1.349 -0.317 0.143 RESID 53 (G): 0.872 ----- ----- -1.411 ----- 0.671 RESID 54 (D): 1.465 0.003 ----- 0.685 -1.130 0.134 RESID 55 (Q): -0.862 0.444 ----- -3.167 -0.933 0.915 RESID 56 (L): 0.457 -0.496 ----- 1.273 -0.607 0.598 RESID 57 (V): -1.195 -0.090 ----- 1.282 -0.977 0.796 RESID 58 (R): -0.722 1.518 ----- -3.338 5.948 1.010 RESID 59 (F): 7.088 0.333 ----- 0.609 0.008 1.700 RESID 60 (A): 1.874 -0.695 ----- -0.418 -2.521 -0.510 RESID 61 (G): -10.103 ----- ----- -0.749 ----- 1.129 RESID 62 (Y): 4.694 0.431 ----- -1.360 3.704 0.350 RESID 63 (T): 7.850 -0.527 ----- 2.372 -3.428 1.510 RESID 64 (V): -5.819 -0.204 ----- -1.588 -2.418 -0.512 RESID 65 (T): -4.302 0.078 ----- -2.540 -0.356 0.601 RESID 66 (E): -3.554 0.038 ----- -1.905 0.904 -0.560 RESID 67 (L): 5.951 -0.406 ----- -0.294 0.351 0.279 RESID 68 (A): -0.590 0.028 ----- -0.347 -1.087 0.457 RESID 69 (A): -0.817 -0.159 ----- -0.798 -0.994 -0.757 RESID 70 (F): 0.356 -0.376 ----- 0.314 -1.498 -0.023 RESID 71 (N): -1.249 -0.581 ----- -1.590 -2.747 0.037 RESID 72 (T): 4.336 0.034 ----- 0.289 -1.129 0.057 RESID 73 (V): 3.500 -0.405 ----- 0.762 -0.344 0.264 RESID 74 (V): -0.248 -0.301 ----- 0.921 -0.408 0.551 RESID 75 (A): -1.828 -0.042 ----- -1.044 -1.489 -0.016 RESID 76 (R): -0.814 -0.260 ----- -0.453 0.865 0.314 RESID 77 (H): -3.604 0.326 ----- -0.694 0.822 0.748 RESID 78 (V): -1.625 0.118 ----- -0.587 -0.577 -0.008 RESID 79 (R): -0.083 ----- ----- -1.590 -3.542 -0.806 RESID 80 (P): ----- -0.514 ----- 0.136 -0.248 ----- RESID 81 (S): 0.512 0.055 ----- 1.208 ----- -0.278 RESID 82 (A): -0.481 -0.195 ----- 0.275 -0.889 0.401 RESID 83 (S): -4.105 0.329 ----- -0.956 -1.793 -0.073 RESID 84 (I): 4.388 ----- ----- -3.622 -3.908 1.461 RESID 85 (P): ----- 0.441 ----- -1.110 0.225 ----- RESID 86 (V): -1.021 0.632 ----- -1.422 -0.280 1.052 RESID 87 (V): 0.958 0.485 ----- 0.683 -0.077 0.901 RESID 88 (F): 1.053 0.000 ----- -0.541 -1.490 1.406 RESID 89 (S): -0.825 0.330 ----- -2.172 -1.756 1.438 RESID 90 (R): 2.809 0.284 ----- -1.239 1.713 0.532 RESID 91 (D): 9.833 -0.075 ----- -0.749 -0.137 1.152 RESID 92 (G): -0.453 ----- ----- -0.679 ----- 0.324 RESID 93 (V): 2.832 -0.086 ----- -0.145 -1.717 -0.030 RESID 94 (V): 2.273 0.280 ----- 0.463 -1.788 0.160 RESID 95 (M): 0.371 -0.366 ----- -0.575 -0.224 0.967 RESID 96 (S): -5.123 0.167 ----- -1.405 -0.538 -0.215 RESID 97 (A): -3.865 -0.055 ----- -1.675 0.118 0.663 RESID 98 (T): -1.269 0.503 ----- -2.231 0.961 0.325 RESID 99 (I): 0.188 -0.435 ----- -0.746 -0.126 0.919 RESID 100 (V): 2.243 0.605 ----- -0.814 -2.196 0.261 RESID 101 (V): 0.923 -0.797 ----- 2.314 -1.625 1.173 RESID 102 (G): 1.732 ----- ----- -0.305 ----- -0.240 RESID 103 (E): -6.413 0.590 ----- -2.855 2.009 -0.241 RESID 104 (L): 4.265 0.130 ----- -1.246 3.139 0.836 DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 97 Average Difference: -0.423 +/- 3.513 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 107 Average Difference: 0.005 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 101 Average Difference: 0.758 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.781 ppm Count: 89 Average Difference: 0.662 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 97 Average Difference: -0.324 +/- 0.597 ppm