For BMRB entry 18834: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.355 0.119 RESID 2 (P): C 175.857 175.857 176.190 -0.333 RESID 2 (P): CA 62.843 62.843 62.082 0.761 RESID 2 (P): CB 32.268 32.268 32.113 0.155 RESID 3 (K): N 124.698 124.698 122.456 2.242 RESID 3 (K): HA 4.590 4.590 4.634 -0.044 RESID 3 (K): CA 53.618 53.618 53.522 0.096 RESID 3 (K): CB 31.556 31.556 31.749 -0.193 RESID 3 (K): H 8.952 8.952 8.238 0.714 RESID 4 (P): HA 3.944 3.944 4.380 -0.436 RESID 4 (P): C 177.504 177.504 177.301 0.203 RESID 4 (P): CA 64.544 64.544 64.391 0.153 RESID 4 (P): CB 31.770 31.770 31.635 0.135 RESID 5 (G): N 113.728 113.728 112.892 0.836 RESID 5 (G): C 174.146 174.146 173.765 0.381 RESID 5 (G): CA 45.033 45.033 44.809 0.225 RESID 5 (G): H 9.011 9.011 8.720 0.291 RESID 6 (D): N 121.776 121.776 120.950 0.826 RESID 6 (D): HA 4.670 4.670 4.836 -0.166 RESID 6 (D): C 175.673 175.673 175.650 0.023 RESID 6 (D): CA 54.918 54.918 53.029 1.889 RESID 6 (D): CB 41.446 41.446 42.304 -0.858 RESID 6 (D): H 8.468 8.468 8.118 0.350 RESID 7 (I): N 121.570 121.570 122.305 -0.735 RESID 7 (I): HA 5.331 5.331 4.668 0.663 RESID 7 (I): C 176.824 176.824 175.740 1.084 RESID 7 (I): CA 59.601 59.601 59.449 0.152 RESID 7 (I): CB 38.254 38.254 37.643 0.611 RESID 7 (I): H 8.362 8.362 8.345 0.017 RESID 8 (F): N 125.816 125.816 124.083 1.733 RESID 8 (F): HA 5.072 5.072 5.045 0.027 RESID 8 (F): C 171.149 171.149 173.380 -2.231 RESID 8 (F): CA 55.529 55.529 55.384 0.145 RESID 8 (F): CB 41.312 41.312 41.493 -0.181 RESID 8 (F): H 9.476 9.476 8.777 0.699 RESID 9 (E): N 118.961 118.961 121.443 -2.482 RESID 9 (E): HA 5.213 5.213 4.283 0.930 RESID 9 (E): C 175.995 175.995 175.388 0.607 RESID 9 (E): CA 53.989 53.989 55.295 -1.306 RESID 9 (E): CB 33.428 33.428 32.038 1.390 RESID 9 (E): H 8.490 8.490 8.561 -0.071 RESID 10 (V): N 119.964 119.964 117.536 2.428 RESID 10 (V): HA 4.137 4.137 4.539 -0.402 RESID 10 (V): C 173.221 173.221 173.632 -0.411 RESID 10 (V): CA 61.091 61.091 59.759 1.332 RESID 10 (V): CB 36.766 36.766 35.840 0.926 RESID 10 (V): H 8.577 8.577 7.840 0.737 RESID 11 (E): N 126.219 126.219 121.583 4.636 RESID 11 (E): HA 4.955 4.955 5.253 -0.298 RESID 11 (E): C 174.538 174.538 175.327 -0.789 RESID 11 (E): CA 54.862 54.862 54.395 0.467 RESID 11 (E): CB 30.836 30.836 31.635 -0.799 RESID 11 (E): H 7.794 7.794 8.225 -0.431 RESID 12 (L): N 126.212 126.212 123.861 2.351 RESID 12 (L): HA 4.646 4.646 4.774 -0.128 RESID 12 (L): C 173.916 173.916 175.582 -1.666 RESID 12 (L): CA 53.137 53.137 53.764 -0.627 RESID 12 (L): CB 46.126 46.126 46.621 -0.495 RESID 12 (L): H 8.848 8.848 8.713 0.135 RESID 13 (A): N 126.357 126.357 125.520 0.837 RESID 13 (A): HA 5.095 5.095 4.290 0.805 RESID 13 (A): C 177.352 177.352 176.446 0.906 RESID 13 (A): CA 49.920 49.920 52.263 -2.343 RESID 13 (A): CB 19.377 19.377 19.227 0.151 RESID 13 (A): H 8.494 8.494 8.746 -0.253 RESID 14 (K): N 120.000 120.000 123.524 -3.524 RESID 14 (K): HA 3.752 3.752 3.988 -0.236 RESID 14 (K): C 176.313 176.313 175.984 0.329 RESID 14 (K): CA 57.762 57.762 57.347 0.415 RESID 14 (K): CB 34.469 34.469 33.059 1.410 RESID 14 (K): H 8.496 8.496 8.489 0.007 RESID 15 (N): N 117.473 117.473 117.150 0.323 RESID 15 (N): HA 4.917 4.917 4.520 0.397 RESID 15 (N): CA 52.487 52.487 53.390 -0.903 RESID 15 (N): CB 40.684 40.684 38.211 2.474 RESID 15 (N): H 8.079 8.079 8.320 -0.241 RESID 16 (D): HA 4.259 4.259 4.409 -0.150 RESID 16 (D): C 175.515 175.515 175.704 -0.189 RESID 16 (D): CA 55.520 55.520 55.278 0.242 RESID 16 (D): CB 39.303 39.303 40.163 -0.860 RESID 17 (N): N 110.160 110.160 111.593 -1.433 RESID 17 (N): HA 4.232 4.232 4.208 0.024 RESID 17 (N): C 174.550 174.550 173.971 0.579 RESID 17 (N): CA 54.349 54.349 55.108 -0.759 RESID 17 (N): CB 38.455 38.455 37.851 0.604 RESID 17 (N): H 8.959 8.959 8.750 0.209 RESID 18 (S): N 112.013 112.013 115.173 -3.160 RESID 18 (S): HA 4.976 4.976 4.636 0.340 RESID 18 (S): CA 56.519 56.519 57.688 -1.169 RESID 18 (S): CB 65.053 65.053 64.908 0.145 RESID 18 (S): H 7.892 7.892 7.456 0.436 RESID 19 (L): HA 4.256 4.256 4.840 -0.584 RESID 19 (L): C 176.996 176.996 176.280 0.716 RESID 19 (L): CA 55.945 55.945 54.045 1.900 RESID 19 (L): CB 43.178 43.178 43.520 -0.341 RESID 20 (G): N 105.651 105.651 107.987 -2.336 RESID 20 (G): C 176.218 176.218 173.082 3.136 RESID 20 (G): CA 46.868 46.868 45.339 1.529 RESID 20 (G): H 8.804 8.804 8.364 0.440 RESID 21 (I): N 115.348 115.348 120.605 -5.257 RESID 21 (I): HA 4.842 4.842 4.335 0.507 RESID 21 (I): C 175.987 175.987 174.948 1.039 RESID 21 (I): CA 59.795 59.795 60.008 -0.213 RESID 21 (I): CB 42.334 42.334 39.792 2.542 RESID 21 (I): H 7.775 7.775 7.771 0.004 RESID 22 (C): N 123.503 123.503 118.583 4.920 RESID 22 (C): C 176.187 176.187 173.386 2.801 RESID 22 (C): CA 53.779 53.779 58.133 -4.354 RESID 22 (C): CB 36.527 36.527 30.342 6.185 RESID 22 (C): H 8.533 8.533 8.155 0.378 RESID 23 (V): N 114.882 114.882 115.082 -0.200 RESID 23 (V): HA 5.448 5.448 5.236 0.212 RESID 23 (V): C 174.219 174.219 174.055 0.164 RESID 23 (V): CA 59.422 59.422 60.492 -1.071 RESID 23 (V): CB 35.094 35.094 35.429 -0.335 RESID 23 (V): H 7.720 7.720 8.395 -0.675 RESID 24 (T): N 115.462 115.462 113.611 1.851 RESID 24 (T): HA 4.691 4.691 4.512 0.179 RESID 24 (T): C 171.649 171.649 173.532 -1.883 RESID 24 (T): CA 59.560 59.560 60.143 -0.583 RESID 24 (T): CB 70.573 70.573 69.614 0.959 RESID 24 (T): H 9.175 9.175 8.269 0.906 RESID 25 (G): N 111.734 111.734 110.996 0.738 RESID 25 (G): C 174.216 174.216 174.285 -0.069 RESID 25 (G): CA 44.664 44.664 45.150 -0.485 RESID 25 (G): H 8.323 8.323 8.673 -0.350 RESID 26 (G): N 107.524 107.524 108.753 -1.229 RESID 26 (G): C 176.306 176.306 175.115 1.191 RESID 26 (G): CA 43.770 43.770 45.654 -1.884 RESID 26 (G): H 7.541 7.541 8.046 -0.505 RESID 27 (V): N 116.903 116.903 124.610 -7.707 RESID 27 (V): HA 4.128 4.128 3.959 0.169 RESID 27 (V): C 175.716 175.716 176.230 -0.514 RESID 27 (V): CA 63.894 63.894 62.616 1.278 RESID 27 (V): CB 31.963 31.963 30.890 1.073 RESID 27 (V): H 8.055 8.055 8.162 -0.107 RESID 28 (N): N 117.840 117.840 115.153 2.687 RESID 28 (N): HA 4.803 4.803 4.479 0.324 RESID 28 (N): C 174.846 174.846 175.315 -0.469 RESID 28 (N): CA 53.480 53.480 54.398 -0.918 RESID 28 (N): CB 37.754 37.754 37.847 -0.093 RESID 28 (N): H 8.779 8.779 7.802 0.977 RESID 29 (T): N 111.408 111.408 112.640 -1.232 RESID 29 (T): HA 4.690 4.690 4.244 0.446 RESID 29 (T): CA 61.624 61.624 61.947 -0.322 RESID 29 (T): CB 70.939 70.939 69.615 1.324 RESID 29 (T): H 7.857 7.857 7.847 0.010 RESID 30 (S): N 113.816 113.816 115.967 -2.151 RESID 30 (S): HA 4.537 4.537 4.090 0.447 RESID 30 (S): C 174.867 174.867 174.523 0.344 RESID 30 (S): CA 58.369 58.369 60.369 -2.000 RESID 30 (S): CB 63.547 63.547 62.758 0.789 RESID 30 (S): H 8.438 8.438 8.480 -0.042 RESID 31 (V): N 118.013 118.013 117.470 0.543 RESID 31 (V): HA 4.098 4.098 3.844 0.254 RESID 31 (V): C 176.528 176.528 177.071 -0.543 RESID 31 (V): CA 62.070 62.070 61.896 0.174 RESID 31 (V): CB 32.507 32.507 32.721 -0.214 RESID 31 (V): H 7.567 7.567 7.401 0.166 RESID 32 (R): N 124.719 124.719 126.417 -1.698 RESID 32 (R): HA 4.007 4.007 3.944 0.063 RESID 32 (R): CA 58.009 58.009 59.041 -1.032 RESID 32 (R): CB 29.571 29.571 29.940 -0.369 RESID 32 (R): H 8.501 8.501 8.556 -0.055 RESID 33 (H): HA 4.577 4.577 4.710 -0.133 RESID 33 (H): C 175.064 175.064 175.812 -0.748 RESID 33 (H): CA 56.814 56.814 55.691 1.123 RESID 33 (H): CB 29.091 29.091 29.788 -0.697 RESID 34 (G): N 109.357 109.357 107.543 1.814 RESID 34 (G): C 174.616 174.616 174.277 0.339 RESID 34 (G): CA 46.594 46.594 45.950 0.644 RESID 34 (G): H 8.469 8.469 7.990 0.479 RESID 35 (G): N 104.989 104.989 107.374 -2.385 RESID 35 (G): C 170.518 170.518 174.050 -3.532 RESID 35 (G): CA 44.641 44.641 43.609 1.032 RESID 35 (G): H 7.787 7.787 7.657 0.130 RESID 36 (I): N 119.808 119.808 120.853 -1.045 RESID 36 (I): HA 4.746 4.746 4.630 0.116 RESID 36 (I): C 174.616 174.616 175.408 -0.792 RESID 36 (I): CA 56.955 56.955 61.225 -4.270 RESID 36 (I): CB 35.618 35.618 37.932 -2.314 RESID 36 (I): H 8.362 8.362 7.782 0.580 RESID 37 (Y): N 123.168 123.168 127.335 -4.167 RESID 37 (Y): HA 5.268 5.268 4.876 0.392 RESID 37 (Y): C 176.069 176.069 176.343 -0.274 RESID 37 (Y): CA 55.959 55.959 56.772 -0.813 RESID 37 (Y): CB 42.436 42.436 41.019 1.417 RESID 37 (Y): H 8.904 8.904 8.789 0.115 RESID 38 (V): N 120.273 120.273 123.230 -2.957 RESID 38 (V): HA 3.799 3.799 4.013 -0.214 RESID 38 (V): C 175.886 175.886 176.615 -0.729 RESID 38 (V): CA 64.084 64.084 63.031 1.053 RESID 38 (V): CB 31.444 31.444 30.858 0.586 RESID 38 (V): H 9.230 9.230 9.056 0.174 RESID 39 (K): N 133.619 133.619 130.354 3.265 RESID 39 (K): HA 4.389 4.389 4.170 0.219 RESID 39 (K): C 174.763 174.763 175.722 -0.959 RESID 39 (K): CA 56.536 56.536 57.626 -1.090 RESID 39 (K): CB 34.539 34.539 33.224 1.315 RESID 39 (K): H 9.584 9.584 8.390 1.194 RESID 40 (A): N 117.459 117.459 119.310 -1.851 RESID 40 (A): HA 4.504 4.504 4.494 0.010 RESID 40 (A): C 174.686 174.686 174.384 0.302 RESID 40 (A): CA 51.897 51.897 51.541 0.356 RESID 40 (A): CB 22.245 22.245 21.665 0.580 RESID 40 (A): H 7.584 7.584 7.423 0.161 RESID 41 (V): N 120.599 120.599 122.352 -1.753 RESID 41 (V): HA 4.379 4.379 4.415 -0.036 RESID 41 (V): C 175.714 175.714 175.510 0.204 RESID 41 (V): CA 61.149 61.149 60.845 0.304 RESID 41 (V): CB 32.506 32.506 34.504 -1.998 RESID 41 (V): H 8.747 8.747 8.319 0.428 RESID 42 (I): N 127.775 127.775 124.125 3.650 RESID 42 (I): HA 4.127 4.127 4.508 -0.381 RESID 42 (I): CA 58.826 58.826 57.328 1.498 RESID 42 (I): CB 38.216 38.216 37.112 1.104 RESID 42 (I): H 7.827 7.827 8.323 -0.496 RESID 43 (P): HA 4.475 4.475 4.547 -0.072 RESID 43 (P): C 177.234 177.234 176.931 0.303 RESID 43 (P): CA 64.177 64.177 62.751 1.427 RESID 43 (P): CB 31.801 31.801 32.674 -0.873 RESID 44 (Q): N 116.932 116.932 113.290 3.642 RESID 44 (Q): HA 3.848 3.848 3.988 -0.140 RESID 44 (Q): C 175.628 175.628 175.793 -0.165 RESID 44 (Q): CA 58.141 58.141 57.683 0.458 RESID 44 (Q): CB 26.441 26.441 27.797 -1.356 RESID 44 (Q): H 9.388 9.388 8.682 0.706 RESID 45 (G): N 106.131 106.131 105.207 0.924 RESID 45 (G): C 174.404 174.404 173.922 0.482 RESID 45 (G): CA 44.658 44.658 43.666 0.992 RESID 45 (G): H 7.875 7.875 7.255 0.620 RESID 46 (A): N 121.011 121.011 123.249 -2.238 RESID 46 (A): HA 4.051 4.051 3.974 0.077 RESID 46 (A): C 180.673 180.673 179.044 1.629 RESID 46 (A): CA 55.045 55.045 55.188 -0.143 RESID 46 (A): CB 18.508 18.508 18.413 0.095 RESID 46 (A): H 9.017 9.017 8.823 0.194 RESID 47 (A): N 118.848 118.848 121.793 -2.945 RESID 47 (A): HA 4.068 4.068 3.947 0.121 RESID 47 (A): C 180.699 180.699 179.824 0.875 RESID 47 (A): CA 54.917 54.917 55.203 -0.286 RESID 47 (A): CB 18.630 18.630 17.926 0.704 RESID 47 (A): H 7.754 7.754 8.263 -0.509 RESID 48 (E): N 124.400 124.400 119.334 5.066 RESID 48 (E): HA 3.823 3.823 4.062 -0.239 RESID 48 (E): C 178.174 178.174 179.047 -0.873 RESID 48 (E): CA 59.909 59.909 58.599 1.310 RESID 48 (E): CB 29.759 29.759 29.345 0.414 RESID 48 (E): H 9.317 9.317 8.496 0.821 RESID 49 (S): N 113.388 113.388 114.339 -0.951 RESID 49 (S): HA 4.100 4.100 4.214 -0.114 RESID 49 (S): C 175.693 175.693 176.552 -0.859 RESID 49 (S): CA 61.233 61.233 60.720 0.513 RESID 49 (S): CB 62.780 62.780 63.361 -0.581 RESID 49 (S): H 8.115 8.115 8.364 -0.249 RESID 50 (D): N 120.047 120.047 119.262 0.785 RESID 50 (D): HA 4.378 4.378 4.578 -0.200 RESID 50 (D): C 177.650 177.650 176.802 0.848 RESID 50 (D): CA 57.214 57.214 54.395 2.819 RESID 50 (D): CB 44.241 44.241 42.034 2.207 RESID 50 (D): H 7.609 7.609 8.238 -0.629 RESID 51 (G): N 102.979 102.979 107.419 -4.440 RESID 51 (G): C 174.977 174.977 175.238 -0.261 RESID 51 (G): CA 46.352 46.352 45.695 0.657 RESID 51 (G): H 7.372 7.372 7.911 -0.539 RESID 52 (R): N 117.579 117.579 118.496 -0.917 RESID 52 (R): HA 4.314 4.314 4.448 -0.134 RESID 52 (R): C 175.886 175.886 175.915 -0.029 RESID 52 (R): CA 57.894 57.894 55.891 2.003 RESID 52 (R): CB 33.246 33.246 30.475 2.771 RESID 52 (R): H 7.966 7.966 8.128 -0.162 RESID 53 (I): N 120.155 120.155 117.075 3.080 RESID 53 (I): HA 4.236 4.236 4.402 -0.166 RESID 53 (I): C 173.773 173.773 173.709 0.064 RESID 53 (I): CA 61.405 61.405 60.643 0.762 RESID 53 (I): CB 39.641 39.641 41.694 -2.053 RESID 53 (I): H 8.225 8.225 7.597 0.628 RESID 54 (H): N 123.751 123.751 119.825 3.926 RESID 54 (H): HA 4.790 4.790 4.974 -0.184 RESID 54 (H): C 173.696 173.696 173.833 -0.137 RESID 54 (H): CA 54.844 54.844 54.230 0.614 RESID 54 (H): CB 33.566 33.566 32.090 1.476 RESID 54 (H): H 9.061 9.061 8.499 0.562 RESID 55 (K): N 120.590 120.590 121.504 -0.914 RESID 55 (K): HA 3.626 3.626 4.135 -0.509 RESID 55 (K): C 176.916 176.916 176.786 0.130 RESID 55 (K): CA 58.304 58.304 57.539 0.765 RESID 55 (K): CB 32.421 32.421 32.554 -0.133 RESID 55 (K): H 8.670 8.670 8.585 0.085 RESID 56 (G): N 114.645 114.645 112.064 2.581 RESID 56 (G): C 174.438 174.438 174.491 -0.053 RESID 56 (G): CA 44.762 44.762 44.870 -0.108 RESID 56 (G): H 9.201 9.201 8.434 0.767 RESID 57 (D): N 121.982 121.982 124.165 -2.183 RESID 57 (D): HA 4.887 4.887 4.942 -0.055 RESID 57 (D): C 174.623 174.623 174.871 -0.248 RESID 57 (D): CA 55.836 55.836 55.384 0.452 RESID 57 (D): CB 41.083 41.083 41.859 -0.776 RESID 57 (D): H 8.058 8.058 7.408 0.650 RESID 58 (R): N 123.240 123.240 116.807 6.433 RESID 58 (R): HA 4.615 4.615 4.892 -0.277 RESID 58 (R): C 175.573 175.573 174.939 0.634 RESID 58 (R): CA 54.521 54.521 54.057 0.464 RESID 58 (R): CB 33.701 33.701 33.286 0.415 RESID 58 (R): H 9.078 9.078 8.513 0.565 RESID 59 (V): N 126.202 126.202 120.258 5.944 RESID 59 (V): HA 3.863 3.863 4.256 -0.393 RESID 59 (V): C 174.458 174.458 175.361 -0.903 RESID 59 (V): CA 62.203 62.203 62.267 -0.064 RESID 59 (V): CB 30.998 30.998 32.454 -1.456 RESID 59 (V): H 8.897 8.897 8.268 0.629 RESID 60 (L): N 127.163 127.163 126.527 0.636 RESID 60 (L): HA 4.296 4.296 4.471 -0.175 RESID 60 (L): C 178.289 178.289 176.239 2.050 RESID 60 (L): CA 56.054 56.054 55.912 0.142 RESID 60 (L): CB 42.612 42.612 43.270 -0.658 RESID 60 (L): H 9.213 9.213 8.547 0.666 RESID 61 (A): N 118.886 118.886 117.801 1.085 RESID 61 (A): HA 4.954 4.954 5.169 -0.215 RESID 61 (A): C 175.288 175.288 175.281 0.007 RESID 61 (A): CA 52.279 52.279 50.427 1.852 RESID 61 (A): CB 22.096 22.096 22.370 -0.274 RESID 61 (A): H 7.741 7.741 7.308 0.433 RESID 62 (V): N 119.929 119.929 120.162 -0.233 RESID 62 (V): HA 4.450 4.450 4.270 0.180 RESID 62 (V): C 175.323 175.323 175.962 -0.639 RESID 62 (V): CA 60.418 60.418 60.964 -0.546 RESID 62 (V): CB 34.050 34.050 33.841 0.209 RESID 62 (V): H 8.256 8.256 8.364 -0.108 RESID 63 (N): N 128.933 128.933 127.251 1.682 RESID 63 (N): HA 4.545 4.545 4.432 0.113 RESID 63 (N): C 175.197 175.197 175.171 0.026 RESID 63 (N): CA 54.168 54.168 54.412 -0.244 RESID 63 (N): CB 36.896 36.896 37.950 -1.054 RESID 63 (N): H 10.392 10.392 9.309 1.083 RESID 64 (G): N 103.413 103.413 102.490 0.923 RESID 64 (G): C 173.872 173.872 174.405 -0.533 RESID 64 (G): CA 45.171 45.171 44.945 0.226 RESID 64 (G): H 9.085 9.085 8.459 0.626 RESID 65 (V): N 123.643 123.643 124.796 -1.153 RESID 65 (V): HA 3.948 3.948 3.978 -0.030 RESID 65 (V): C 175.645 175.645 175.729 -0.084 RESID 65 (V): CA 62.136 62.136 62.428 -0.292 RESID 65 (V): CB 31.640 31.640 31.649 -0.009 RESID 65 (V): H 8.028 8.028 7.847 0.181 RESID 66 (S): N 120.923 120.923 124.761 -3.838 RESID 66 (S): HA 4.334 4.334 4.189 0.145 RESID 66 (S): C 176.388 176.388 173.890 2.498 RESID 66 (S): CA 58.342 58.342 59.720 -1.378 RESID 66 (S): CB 63.562 63.562 63.225 0.337 RESID 66 (S): H 8.647 8.647 8.674 -0.027 RESID 67 (L): N 125.116 125.116 126.417 -1.301 RESID 67 (L): HA 4.438 4.438 4.607 -0.169 RESID 67 (L): C 176.462 176.462 176.288 0.174 RESID 67 (L): CA 53.732 53.732 54.181 -0.449 RESID 67 (L): CB 40.890 40.890 42.806 -1.916 RESID 67 (L): H 8.292 8.292 8.761 -0.469 RESID 68 (E): N 123.552 123.552 119.325 4.227 RESID 68 (E): HA 4.035 4.035 3.988 0.047 RESID 68 (E): C 177.767 177.767 176.854 0.913 RESID 68 (E): CA 58.571 58.571 58.069 0.501 RESID 68 (E): CB 29.052 29.052 29.288 -0.235 RESID 68 (E): H 8.305 8.305 7.703 0.602 RESID 69 (G): N 115.496 115.496 113.248 2.248 RESID 69 (G): C 173.618 173.618 174.347 -0.729 RESID 69 (G): CA 45.396 45.396 44.794 0.602 RESID 69 (G): H 8.977 8.977 8.527 0.450 RESID 70 (A): N 121.999 121.999 124.283 -2.284 RESID 70 (A): HA 4.502 4.502 4.604 -0.102 RESID 70 (A): C 179.820 179.820 176.451 3.369 RESID 70 (A): CA 52.415 52.415 51.274 1.141 RESID 70 (A): CB 19.638 19.638 20.160 -0.522 RESID 70 (A): H 7.807 7.807 8.044 -0.237 RESID 71 (T): N 111.294 111.294 113.705 -2.411 RESID 71 (T): HA 4.515 4.515 4.288 0.227 RESID 71 (T): C 174.717 174.717 176.100 -1.383 RESID 71 (T): CA 60.692 60.692 60.654 0.038 RESID 71 (T): CB 71.274 71.274 70.576 0.698 RESID 71 (T): H 8.222 8.222 7.911 0.311 RESID 72 (H): N 121.871 121.871 118.279 3.592 RESID 72 (H): HA 3.860 3.860 4.315 -0.455 RESID 72 (H): C 176.702 176.702 177.581 -0.879 RESID 72 (H): CA 61.983 61.983 59.325 2.658 RESID 72 (H): CB 30.047 30.047 28.843 1.204 RESID 72 (H): H 9.217 9.217 8.639 0.578 RESID 73 (K): N 116.941 116.941 119.630 -2.689 RESID 73 (K): HA 3.824 3.824 3.970 -0.146 RESID 73 (K): C 178.288 178.288 179.267 -0.979 RESID 73 (K): CA 59.350 59.350 59.611 -0.261 RESID 73 (K): CB 32.811 32.811 32.020 0.791 RESID 73 (K): H 8.429 8.429 7.867 0.562 RESID 74 (Q): N 116.915 116.915 117.811 -0.896 RESID 74 (Q): HA 3.869 3.869 4.023 -0.154 RESID 74 (Q): C 179.732 179.732 178.514 1.218 RESID 74 (Q): CA 58.599 58.599 58.479 0.120 RESID 74 (Q): CB 28.351 28.351 28.174 0.177 RESID 74 (Q): H 7.660 7.660 7.788 -0.128 RESID 75 (A): N 122.673 122.673 121.979 0.694 RESID 75 (A): HA 3.788 3.788 4.016 -0.228 RESID 75 (A): C 179.078 179.078 179.353 -0.275 RESID 75 (A): CA 55.566 55.566 55.462 0.104 RESID 75 (A): CB 18.851 18.851 18.305 0.546 RESID 75 (A): H 8.379 8.379 8.309 0.070 RESID 76 (V): N 112.831 112.831 115.088 -2.257 RESID 76 (V): HA 3.505 3.505 3.829 -0.324 RESID 76 (V): CA 65.895 65.895 64.959 0.936 RESID 76 (V): CB 30.691 30.691 30.959 -0.268 RESID 76 (V): H 8.239 8.239 7.496 0.743 RESID 77 (C): C 177.150 177.150 176.979 0.171 RESID 77 (C): CA 60.391 60.391 63.372 -2.981 RESID 77 (C): CB 35.782 35.782 25.488 10.294 RESID 78 (T): N 117.507 117.507 116.242 1.265 RESID 78 (T): HA 3.858 3.858 4.051 -0.193 RESID 78 (T): C 176.460 176.460 175.799 0.661 RESID 78 (T): CA 67.123 67.123 66.092 1.031 RESID 78 (T): CB 68.123 68.123 68.752 -0.629 RESID 78 (T): H 8.015 8.015 8.137 -0.122 RESID 79 (L): N 119.666 119.666 119.545 0.121 RESID 79 (L): HA 3.750 3.750 3.973 -0.223 RESID 79 (L): CA 58.190 58.190 57.273 0.916 RESID 79 (L): CB 42.072 42.072 42.023 0.049 RESID 79 (L): H 7.984 7.984 7.631 0.353 RESID 80 (R): HA 4.197 4.197 4.129 0.068 RESID 80 (R): C 177.750 177.750 178.972 -1.222 RESID 80 (R): CA 58.307 58.307 57.356 0.951 RESID 80 (R): CB 30.092 30.092 29.869 0.223 RESID 81 (N): N 119.843 119.843 119.260 0.583 RESID 81 (N): HA 4.984 4.984 4.657 0.327 RESID 81 (N): C 174.819 174.819 175.107 -0.288 RESID 81 (N): CA 53.113 53.113 53.475 -0.362 RESID 81 (N): CB 37.668 37.668 36.783 0.885 RESID 81 (N): H 7.648 7.648 8.137 -0.489 RESID 82 (T): N 109.907 109.907 110.777 -0.870 RESID 82 (T): HA 4.447 4.447 4.730 -0.283 RESID 82 (T): C 175.114 175.114 174.316 0.798 RESID 82 (T): CA 59.944 59.944 60.411 -0.467 RESID 82 (T): CB 72.611 72.611 72.009 0.602 RESID 82 (T): H 7.668 7.668 7.804 -0.136 RESID 83 (G): N 109.505 109.505 106.510 2.995 RESID 83 (G): C 173.467 173.467 174.167 -0.700 RESID 83 (G): CA 44.092 44.092 43.980 0.112 RESID 83 (G): H 8.421 8.421 8.448 -0.027 RESID 84 (Q): N 117.276 117.276 118.944 -1.668 RESID 84 (Q): HA 3.963 3.963 4.339 -0.376 RESID 84 (Q): C 175.254 175.254 176.576 -1.322 RESID 84 (Q): CA 58.443 58.443 58.094 0.349 RESID 84 (Q): CB 28.973 28.973 29.251 -0.278 RESID 84 (Q): H 8.224 8.224 8.361 -0.137 RESID 85 (V): N 116.186 116.186 117.133 -0.947 RESID 85 (V): HA 4.654 4.654 4.279 0.375 RESID 85 (V): C 175.879 175.879 175.213 0.666 RESID 85 (V): CA 61.298 61.298 62.400 -1.102 RESID 85 (V): CB 33.130 33.130 32.980 0.150 RESID 85 (V): H 7.699 7.699 7.747 -0.048 RESID 86 (V): N 128.499 128.499 125.207 3.292 RESID 86 (V): HA 4.447 4.447 4.291 0.156 RESID 86 (V): C 173.365 173.365 174.354 -0.989 RESID 86 (V): CA 60.965 60.965 61.360 -0.395 RESID 86 (V): CB 34.987 34.987 33.237 1.750 RESID 86 (V): H 9.043 9.043 9.084 -0.041 RESID 87 (H): N 126.357 126.357 127.516 -1.159 RESID 87 (H): HA 4.996 4.996 5.252 -0.256 RESID 87 (H): C 174.387 174.387 174.035 0.352 RESID 87 (H): CA 55.802 55.802 54.730 1.071 RESID 87 (H): CB 31.179 31.179 31.094 0.085 RESID 87 (H): H 8.855 8.855 8.814 0.041 RESID 88 (L): N 126.780 126.780 122.719 4.061 RESID 88 (L): HA 4.960 4.960 4.906 0.054 RESID 88 (L): C 173.365 173.365 173.810 -0.445 RESID 88 (L): CA 53.494 53.494 53.908 -0.414 RESID 88 (L): CB 45.187 45.187 45.316 -0.129 RESID 88 (L): H 9.016 9.016 8.088 0.928 RESID 89 (L): N 124.435 124.435 122.541 1.894 RESID 89 (L): HA 4.721 4.721 4.802 -0.081 RESID 89 (L): C 175.213 175.213 176.219 -1.006 RESID 89 (L): CA 53.661 53.661 54.183 -0.522 RESID 89 (L): CB 45.391 45.391 42.477 2.914 RESID 89 (L): H 7.965 7.965 7.918 0.047 RESID 90 (L): N 127.444 127.444 120.229 7.215 RESID 90 (L): HA 5.283 5.283 5.097 0.186 RESID 90 (L): C 173.560 173.560 175.374 -1.814 RESID 90 (L): CA 54.088 54.088 52.031 2.057 RESID 90 (L): CB 45.956 45.956 43.923 2.033 RESID 90 (L): H 8.909 8.909 8.657 0.252 RESID 91 (E): N 118.954 118.954 119.391 -0.437 RESID 91 (E): HA 5.062 5.062 5.117 -0.055 RESID 91 (E): C 176.652 176.652 175.700 0.952 RESID 91 (E): CA 53.787 53.787 54.036 -0.249 RESID 91 (E): CB 33.846 33.846 34.052 -0.206 RESID 91 (E): H 8.813 8.813 8.784 0.029 RESID 92 (K): N 129.055 129.055 125.567 3.488 RESID 92 (K): HA 4.387 4.387 4.510 -0.123 RESID 92 (K): C 178.000 178.000 177.008 0.992 RESID 92 (K): CA 56.262 56.262 56.350 -0.088 RESID 92 (K): CB 32.071 32.071 32.367 -0.296 RESID 92 (K): H 9.362 9.362 8.259 1.103 RESID 93 (G): N 117.893 117.893 110.025 7.868 RESID 93 (G): C 173.147 173.147 175.279 -2.132 RESID 93 (G): CA 45.173 45.173 44.703 0.470 RESID 93 (G): H 9.698 9.698 9.334 0.364 RESID 94 (Q): N 116.797 116.797 119.667 -2.870 RESID 94 (Q): HA 4.262 4.262 4.204 0.058 RESID 94 (Q): C 175.942 175.942 175.910 0.032 RESID 94 (Q): CA 55.514 55.514 57.208 -1.694 RESID 94 (Q): CB 29.688 29.688 29.092 0.596 RESID 94 (Q): H 8.252 8.252 8.167 0.085 RESID 95 (S): N 118.117 118.117 117.139 0.978 RESID 95 (S): HA 4.658 4.658 4.454 0.204 RESID 95 (S): CA 56.588 56.588 57.493 -0.905 RESID 95 (S): CB 63.194 63.194 63.255 -0.062 RESID 95 (S): H 8.377 8.377 8.202 0.175 RESID 96 (P): HA 4.477 4.477 4.494 -0.017 RESID 96 (P): C 176.291 176.291 175.762 0.529 RESID 96 (P): CA 63.511 63.511 62.986 0.525 RESID 96 (P): CB 31.953 31.953 31.422 0.531 N HA C CA CB H RESID 3 (K): 2.242 -0.044 ----- 0.096 -0.193 0.714 RESID 4 (P): ----- -0.436 0.203 0.153 0.135 ----- RESID 5 (G): 0.836 ----- 0.381 0.225 ----- 0.291 RESID 6 (D): 0.826 -0.166 0.023 1.889 -0.858 0.350 RESID 7 (I): -0.735 0.663 1.084 0.152 0.611 0.017 RESID 8 (F): 1.733 0.027 -2.231 0.145 -0.181 0.699 RESID 9 (E): -2.482 0.930 0.607 -1.306 1.390 -0.071 RESID 10 (V): 2.428 -0.402 -0.411 1.332 0.926 0.737 RESID 11 (E): 4.636 -0.298 -0.789 0.467 -0.799 -0.431 RESID 12 (L): 2.351 -0.128 -1.666 -0.627 -0.495 0.135 RESID 13 (A): 0.837 0.805 0.906 -2.343 0.151 -0.253 RESID 14 (K): -3.524 -0.236 0.329 0.415 1.410 0.007 RESID 15 (N): 0.323 0.397 ----- -0.903 2.474 -0.241 RESID 16 (D): ----- -0.150 -0.189 0.242 -0.860 ----- RESID 17 (N): -1.433 0.024 0.579 -0.759 0.604 0.209 RESID 18 (S): -3.160 0.340 ----- -1.169 0.145 0.436 RESID 19 (L): ----- -0.584 0.716 1.900 -0.341 ----- RESID 20 (G): -2.336 ----- 3.136 1.529 ----- 0.440 RESID 21 (I): -5.257 0.507 1.039 -0.213 2.542 0.004 RESID 22 (C): 4.920 ----- 2.801 -4.354 6.185 0.378 RESID 23 (V): -0.200 0.212 0.164 -1.071 -0.335 -0.675 RESID 24 (T): 1.851 0.179 -1.883 -0.583 0.959 0.906 RESID 25 (G): 0.738 ----- -0.069 -0.485 ----- -0.350 RESID 26 (G): -1.229 ----- 1.191 -1.884 ----- -0.505 RESID 27 (V): -7.707 0.169 -0.514 1.278 1.073 -0.107 RESID 28 (N): 2.687 0.324 -0.469 -0.918 -0.093 0.977 RESID 29 (T): -1.232 0.446 ----- -0.322 1.324 0.010 RESID 30 (S): -2.151 0.447 0.344 -2.000 0.789 -0.042 RESID 31 (V): 0.543 0.254 -0.543 0.174 -0.214 0.166 RESID 32 (R): -1.698 0.063 ----- -1.032 -0.369 -0.055 RESID 33 (H): ----- -0.133 -0.748 1.123 -0.697 ----- RESID 34 (G): 1.814 ----- 0.339 0.644 ----- 0.479 RESID 35 (G): -2.385 ----- -3.532 1.032 ----- 0.130 RESID 36 (I): -1.045 0.116 -0.792 -4.270 -2.314 0.580 RESID 37 (Y): -4.167 0.392 -0.274 -0.813 1.417 0.115 RESID 38 (V): -2.957 -0.214 -0.729 1.053 0.586 0.174 RESID 39 (K): 3.265 0.219 -0.959 -1.090 1.315 1.194 RESID 40 (A): -1.851 0.010 0.302 0.356 0.580 0.161 RESID 41 (V): -1.753 -0.036 0.204 0.304 -1.998 0.428 RESID 42 (I): 3.650 -0.381 ----- 1.498 1.104 -0.496 RESID 43 (P): ----- -0.072 0.303 1.427 -0.873 ----- RESID 44 (Q): 3.642 -0.140 -0.165 0.458 -1.356 0.706 RESID 45 (G): 0.924 ----- 0.482 0.992 ----- 0.620 RESID 46 (A): -2.238 0.077 1.629 -0.143 0.095 0.194 RESID 47 (A): -2.945 0.121 0.875 -0.286 0.704 -0.509 RESID 48 (E): 5.066 -0.239 -0.873 1.310 0.414 0.821 RESID 49 (S): -0.951 -0.114 -0.859 0.513 -0.581 -0.249 RESID 50 (D): 0.785 -0.200 0.848 2.819 2.207 -0.629 RESID 51 (G): -4.440 ----- -0.261 0.657 ----- -0.539 RESID 52 (R): -0.917 -0.134 -0.029 2.003 2.771 -0.162 RESID 53 (I): 3.080 -0.166 0.064 0.762 -2.053 0.628 RESID 54 (H): 3.926 -0.184 -0.137 0.614 1.476 0.562 RESID 55 (K): -0.914 -0.509 0.130 0.765 -0.133 0.085 RESID 56 (G): 2.581 ----- -0.053 -0.108 ----- 0.767 RESID 57 (D): -2.183 -0.055 -0.248 0.452 -0.776 0.650 RESID 58 (R): 6.433 -0.277 0.634 0.464 0.415 0.565 RESID 59 (V): 5.944 -0.393 -0.903 -0.064 -1.456 0.629 RESID 60 (L): 0.636 -0.175 2.050 0.142 -0.658 0.666 RESID 61 (A): 1.085 -0.215 0.007 1.852 -0.274 0.433 RESID 62 (V): -0.233 0.180 -0.639 -0.546 0.209 -0.108 RESID 63 (N): 1.682 0.113 0.026 -0.244 -1.054 1.083 RESID 64 (G): 0.923 ----- -0.533 0.226 ----- 0.626 RESID 65 (V): -1.153 -0.030 -0.084 -0.292 -0.009 0.181 RESID 66 (S): -3.838 0.145 2.498 -1.378 0.337 -0.027 RESID 67 (L): -1.301 -0.169 0.174 -0.449 -1.916 -0.469 RESID 68 (E): 4.227 0.047 0.913 0.501 -0.235 0.602 RESID 69 (G): 2.248 ----- -0.729 0.602 ----- 0.450 RESID 70 (A): -2.284 -0.102 3.369 1.141 -0.522 -0.237 RESID 71 (T): -2.411 0.227 -1.383 0.038 0.698 0.311 RESID 72 (H): 3.592 -0.455 -0.879 2.658 1.204 0.578 RESID 73 (K): -2.689 -0.146 -0.979 -0.261 0.791 0.562 RESID 74 (Q): -0.896 -0.154 1.218 0.120 0.177 -0.128 RESID 75 (A): 0.694 -0.228 -0.275 0.104 0.546 0.070 RESID 76 (V): -2.257 -0.324 ----- 0.936 -0.268 0.743 RESID 77 (C): ----- ----- 0.171 -2.981 10.294 ----- RESID 78 (T): 1.265 -0.193 0.661 1.031 -0.629 -0.122 RESID 79 (L): 0.121 -0.223 ----- 0.916 0.049 0.353 RESID 80 (R): ----- 0.068 -1.222 0.951 0.223 ----- RESID 81 (N): 0.583 0.327 -0.288 -0.362 0.885 -0.489 RESID 82 (T): -0.870 -0.283 0.798 -0.467 0.602 -0.136 RESID 83 (G): 2.995 ----- -0.700 0.112 ----- -0.027 RESID 84 (Q): -1.668 -0.376 -1.322 0.349 -0.278 -0.137 RESID 85 (V): -0.947 0.375 0.666 -1.102 0.150 -0.048 RESID 86 (V): 3.292 0.156 -0.989 -0.395 1.750 -0.041 RESID 87 (H): -1.159 -0.256 0.352 1.071 0.085 0.041 RESID 88 (L): 4.061 0.054 -0.445 -0.414 -0.129 0.928 RESID 89 (L): 1.894 -0.081 -1.006 -0.522 2.914 0.047 RESID 90 (L): 7.215 0.186 -1.814 2.057 2.033 0.252 RESID 91 (E): -0.437 -0.055 0.952 -0.249 -0.206 0.029 RESID 92 (K): 3.488 -0.123 0.992 -0.088 -0.296 1.103 RESID 93 (G): 7.868 ----- -2.132 0.470 ----- 0.364 RESID 94 (Q): -2.870 0.058 0.032 -1.694 0.596 0.085 RESID 95 (S): 0.978 0.204 ----- -0.905 -0.062 0.175 RESID 96 (P): ----- -0.017 0.529 0.525 0.531 ----- DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 86 Average Difference: -0.349 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 106 Average Difference: -0.034 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 86 Average Difference: 0.004 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 95 Average Difference: -0.071 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 82 Average Difference: -0.421 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 86 Average Difference: -0.214 +/- 0.435 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.496 -0.022 RESID 2 (P): C 175.857 175.857 175.858 -0.001 RESID 2 (P): CA 62.843 62.843 62.483 0.360 RESID 2 (P): CB 32.268 32.268 32.584 -0.316 RESID 3 (K): N 124.698 124.698 121.089 3.609 RESID 3 (K): HA 4.590 4.590 4.478 0.112 RESID 3 (K): CA 53.618 53.618 54.409 -0.791 RESID 3 (K): CB 31.556 31.556 32.246 -0.690 RESID 3 (K): H 8.952 8.952 8.260 0.692 RESID 4 (P): HA 3.944 3.944 4.334 -0.390 RESID 4 (P): C 177.504 177.504 177.588 -0.084 RESID 4 (P): CA 64.544 64.544 63.906 0.638 RESID 4 (P): CB 31.770 31.770 31.520 0.250 RESID 5 (G): N 113.728 113.728 113.270 0.458 RESID 5 (G): C 174.146 174.146 173.936 0.210 RESID 5 (G): CA 45.033 45.033 44.854 0.179 RESID 5 (G): H 9.011 9.011 8.694 0.317 RESID 6 (D): N 121.776 121.776 121.539 0.237 RESID 6 (D): HA 4.670 4.670 4.722 -0.052 RESID 6 (D): C 175.673 175.673 175.739 -0.066 RESID 6 (D): CA 54.918 54.918 54.036 0.882 RESID 6 (D): CB 41.446 41.446 41.857 -0.411 RESID 6 (D): H 8.468 8.468 7.933 0.535 RESID 7 (I): N 121.570 121.570 123.865 -2.295 RESID 7 (I): HA 5.331 5.331 4.881 0.450 RESID 7 (I): C 176.824 176.824 176.001 0.823 RESID 7 (I): CA 59.601 59.601 59.314 0.287 RESID 7 (I): CB 38.254 38.254 37.660 0.594 RESID 7 (I): H 8.362 8.362 8.392 -0.030 RESID 8 (F): N 125.816 125.816 125.406 0.410 RESID 8 (F): HA 5.072 5.072 5.003 0.069 RESID 8 (F): C 171.149 171.149 173.592 -2.443 RESID 8 (F): CA 55.529 55.529 55.208 0.321 RESID 8 (F): CB 41.312 41.312 41.574 -0.262 RESID 8 (F): H 9.476 9.476 8.644 0.832 RESID 9 (E): N 118.961 118.961 120.500 -1.539 RESID 9 (E): HA 5.213 5.213 4.450 0.763 RESID 9 (E): C 175.995 175.995 175.928 0.067 RESID 9 (E): CA 53.989 53.989 55.403 -1.414 RESID 9 (E): CB 33.428 33.428 31.278 2.150 RESID 9 (E): H 8.490 8.490 8.525 -0.035 RESID 10 (V): N 119.964 119.964 118.711 1.253 RESID 10 (V): HA 4.137 4.137 4.650 -0.513 RESID 10 (V): C 173.221 173.221 174.210 -0.989 RESID 10 (V): CA 61.091 61.091 60.027 1.064 RESID 10 (V): CB 36.766 36.766 36.015 0.751 RESID 10 (V): H 8.577 8.577 7.999 0.578 RESID 11 (E): N 126.219 126.219 122.241 3.978 RESID 11 (E): HA 4.955 4.955 5.131 -0.176 RESID 11 (E): C 174.538 174.538 175.295 -0.757 RESID 11 (E): CA 54.862 54.862 54.470 0.392 RESID 11 (E): CB 30.836 30.836 31.283 -0.447 RESID 11 (E): H 7.794 7.794 8.361 -0.567 RESID 12 (L): N 126.212 126.212 124.967 1.245 RESID 12 (L): HA 4.646 4.646 4.692 -0.046 RESID 12 (L): C 173.916 173.916 174.769 -0.853 RESID 12 (L): CA 53.137 53.137 53.911 -0.774 RESID 12 (L): CB 46.126 46.126 46.441 -0.315 RESID 12 (L): H 8.848 8.848 8.236 0.612 RESID 13 (A): N 126.357 126.357 126.383 -0.026 RESID 13 (A): HA 5.095 5.095 4.351 0.744 RESID 13 (A): C 177.352 177.352 177.361 -0.009 RESID 13 (A): CA 49.920 49.920 51.406 -1.486 RESID 13 (A): CB 19.377 19.377 19.520 -0.143 RESID 13 (A): H 8.494 8.494 8.450 0.044 RESID 14 (K): N 120.000 120.000 123.177 -3.177 RESID 14 (K): HA 3.752 3.752 4.080 -0.328 RESID 14 (K): C 176.313 176.313 176.277 0.036 RESID 14 (K): CA 57.762 57.762 57.281 0.481 RESID 14 (K): CB 34.469 34.469 32.951 1.518 RESID 14 (K): H 8.496 8.496 7.972 0.524 RESID 15 (N): N 117.473 117.473 117.278 0.195 RESID 15 (N): HA 4.917 4.917 4.429 0.488 RESID 15 (N): CA 52.487 52.487 53.213 -0.726 RESID 15 (N): CB 40.684 40.684 38.914 1.770 RESID 15 (N): H 8.079 8.079 8.139 -0.060 RESID 16 (D): HA 4.259 4.259 4.261 -0.002 RESID 16 (D): C 175.515 175.515 175.201 0.314 RESID 16 (D): CA 55.520 55.520 55.229 0.291 RESID 16 (D): CB 39.303 39.303 39.974 -0.671 RESID 17 (N): N 110.160 110.160 111.183 -1.023 RESID 17 (N): HA 4.232 4.232 4.247 -0.015 RESID 17 (N): C 174.550 174.550 174.115 0.435 RESID 17 (N): CA 54.349 54.349 54.540 -0.191 RESID 17 (N): CB 38.455 38.455 37.706 0.749 RESID 17 (N): H 8.959 8.959 8.609 0.350 RESID 18 (S): N 112.013 112.013 115.658 -3.645 RESID 18 (S): HA 4.976 4.976 4.460 0.516 RESID 18 (S): CA 56.519 56.519 58.445 -1.926 RESID 18 (S): CB 65.053 65.053 63.556 1.497 RESID 18 (S): H 7.892 7.892 7.727 0.165 RESID 19 (L): HA 4.256 4.256 4.634 -0.378 RESID 19 (L): C 176.996 176.996 176.181 0.815 RESID 19 (L): CA 55.945 55.945 53.876 2.069 RESID 19 (L): CB 43.178 43.178 43.778 -0.600 RESID 20 (G): N 105.651 105.651 108.162 -2.511 RESID 20 (G): C 176.218 176.218 174.190 2.028 RESID 20 (G): CA 46.868 46.868 44.631 2.237 RESID 20 (G): H 8.804 8.804 8.457 0.347 RESID 21 (I): N 115.348 115.348 120.052 -4.704 RESID 21 (I): HA 4.842 4.842 4.788 0.054 RESID 21 (I): C 175.987 175.987 175.871 0.116 RESID 21 (I): CA 59.795 59.795 58.552 1.243 RESID 21 (I): CB 42.334 42.334 38.901 3.433 RESID 21 (I): H 7.775 7.775 7.814 -0.039 RESID 22 (C): N 123.503 123.503 119.223 4.280 RESID 22 (C): C 176.187 176.187 173.687 2.500 RESID 22 (C): CA 53.779 53.779 57.875 -4.096 RESID 22 (C): CB 36.527 36.527 29.360 7.167 RESID 22 (C): H 8.533 8.533 8.242 0.291 RESID 23 (V): N 114.882 114.882 115.325 -0.443 RESID 23 (V): HA 5.448 5.448 5.233 0.215 RESID 23 (V): C 174.219 174.219 174.062 0.157 RESID 23 (V): CA 59.422 59.422 60.215 -0.793 RESID 23 (V): CB 35.094 35.094 35.429 -0.335 RESID 23 (V): H 7.720 7.720 8.433 -0.713 RESID 24 (T): N 115.462 115.462 113.291 2.171 RESID 24 (T): HA 4.691 4.691 4.685 0.006 RESID 24 (T): C 171.649 171.649 173.110 -1.461 RESID 24 (T): CA 59.560 59.560 60.504 -0.944 RESID 24 (T): CB 70.573 70.573 69.636 0.937 RESID 24 (T): H 9.175 9.175 8.559 0.616 RESID 25 (G): N 111.734 111.734 110.673 1.061 RESID 25 (G): C 174.216 174.216 173.461 0.755 RESID 25 (G): CA 44.664 44.664 44.773 -0.109 RESID 25 (G): H 8.323 8.323 8.446 -0.123 RESID 26 (G): N 107.524 107.524 107.884 -0.360 RESID 26 (G): C 176.306 176.306 174.606 1.700 RESID 26 (G): CA 43.770 43.770 45.369 -1.599 RESID 26 (G): H 7.541 7.541 7.846 -0.305 RESID 27 (V): N 116.903 116.903 122.671 -5.768 RESID 27 (V): HA 4.128 4.128 4.001 0.127 RESID 27 (V): C 175.716 175.716 176.484 -0.768 RESID 27 (V): CA 63.894 63.894 62.600 1.294 RESID 27 (V): CB 31.963 31.963 30.210 1.753 RESID 27 (V): H 8.055 8.055 8.381 -0.326 RESID 28 (N): N 117.840 117.840 111.953 5.887 RESID 28 (N): HA 4.803 4.803 4.503 0.300 RESID 28 (N): C 174.846 174.846 174.841 0.005 RESID 28 (N): CA 53.480 53.480 54.250 -0.770 RESID 28 (N): CB 37.754 37.754 36.733 1.021 RESID 28 (N): H 8.779 8.779 8.417 0.362 RESID 29 (T): N 111.408 111.408 110.266 1.142 RESID 29 (T): HA 4.690 4.690 4.168 0.522 RESID 29 (T): CA 61.624 61.624 62.292 -0.668 RESID 29 (T): CB 70.939 70.939 69.011 1.928 RESID 29 (T): H 7.857 7.857 7.563 0.294 RESID 30 (S): N 113.816 113.816 114.084 -0.268 RESID 30 (S): HA 4.537 4.537 4.146 0.391 RESID 30 (S): C 174.867 174.867 174.994 -0.127 RESID 30 (S): CA 58.369 58.369 59.952 -1.583 RESID 30 (S): CB 63.547 63.547 62.654 0.893 RESID 30 (S): H 8.438 8.438 8.447 -0.009 RESID 31 (V): N 118.013 118.013 117.002 1.011 RESID 31 (V): HA 4.098 4.098 3.772 0.326 RESID 31 (V): C 176.528 176.528 176.981 -0.453 RESID 31 (V): CA 62.070 62.070 62.503 -0.433 RESID 31 (V): CB 32.507 32.507 32.461 0.046 RESID 31 (V): H 7.567 7.567 7.417 0.150 RESID 32 (R): N 124.719 124.719 128.185 -3.466 RESID 32 (R): HA 4.007 4.007 3.981 0.026 RESID 32 (R): CA 58.009 58.009 58.713 -0.704 RESID 32 (R): CB 29.571 29.571 30.199 -0.628 RESID 32 (R): H 8.501 8.501 8.462 0.039 RESID 33 (H): HA 4.577 4.577 4.635 -0.058 RESID 33 (H): C 175.064 175.064 175.055 0.009 RESID 33 (H): CA 56.814 56.814 55.283 1.531 RESID 33 (H): CB 29.091 29.091 29.947 -0.856 RESID 34 (G): N 109.357 109.357 107.445 1.912 RESID 34 (G): C 174.616 174.616 173.625 0.991 RESID 34 (G): CA 46.594 46.594 45.582 1.012 RESID 34 (G): H 8.469 8.469 7.727 0.742 RESID 35 (G): N 104.989 104.989 106.329 -1.340 RESID 35 (G): C 170.518 170.518 172.788 -2.270 RESID 35 (G): CA 44.641 44.641 43.995 0.646 RESID 35 (G): H 7.787 7.787 7.816 -0.029 RESID 36 (I): N 119.808 119.808 120.816 -1.008 RESID 36 (I): HA 4.746 4.746 4.871 -0.125 RESID 36 (I): C 174.616 174.616 174.839 -0.223 RESID 36 (I): CA 56.955 56.955 60.317 -3.362 RESID 36 (I): CB 35.618 35.618 39.469 -3.851 RESID 36 (I): H 8.362 8.362 8.224 0.138 RESID 37 (Y): N 123.168 123.168 127.355 -4.187 RESID 37 (Y): HA 5.268 5.268 5.033 0.235 RESID 37 (Y): C 176.069 176.069 175.800 0.269 RESID 37 (Y): CA 55.959 55.959 56.287 -0.328 RESID 37 (Y): CB 42.436 42.436 41.284 1.152 RESID 37 (Y): H 8.904 8.904 9.256 -0.352 RESID 38 (V): N 120.273 120.273 121.741 -1.468 RESID 38 (V): HA 3.799 3.799 4.239 -0.440 RESID 38 (V): C 175.886 175.886 176.494 -0.608 RESID 38 (V): CA 64.084 64.084 62.746 1.338 RESID 38 (V): CB 31.444 31.444 30.817 0.627 RESID 38 (V): H 9.230 9.230 9.090 0.140 RESID 39 (K): N 133.619 133.619 129.511 4.108 RESID 39 (K): HA 4.389 4.389 4.143 0.246 RESID 39 (K): C 174.763 174.763 175.509 -0.746 RESID 39 (K): CA 56.536 56.536 57.875 -1.339 RESID 39 (K): CB 34.539 34.539 33.075 1.464 RESID 39 (K): H 9.584 9.584 8.264 1.320 RESID 40 (A): N 117.459 117.459 117.440 0.019 RESID 40 (A): HA 4.504 4.504 4.576 -0.072 RESID 40 (A): C 174.686 174.686 174.855 -0.169 RESID 40 (A): CA 51.897 51.897 51.778 0.119 RESID 40 (A): CB 22.245 22.245 21.489 0.756 RESID 40 (A): H 7.584 7.584 7.241 0.343 RESID 41 (V): N 120.599 120.599 121.494 -0.895 RESID 41 (V): HA 4.379 4.379 4.356 0.023 RESID 41 (V): C 175.714 175.714 175.858 -0.144 RESID 41 (V): CA 61.149 61.149 60.953 0.196 RESID 41 (V): CB 32.506 32.506 34.076 -1.570 RESID 41 (V): H 8.747 8.747 8.410 0.337 RESID 42 (I): N 127.775 127.775 123.822 3.953 RESID 42 (I): HA 4.127 4.127 4.487 -0.360 RESID 42 (I): CA 58.826 58.826 57.356 1.470 RESID 42 (I): CB 38.216 38.216 37.228 0.988 RESID 42 (I): H 7.827 7.827 8.342 -0.515 RESID 43 (P): HA 4.475 4.475 4.540 -0.065 RESID 43 (P): C 177.234 177.234 177.039 0.195 RESID 43 (P): CA 64.177 64.177 62.701 1.476 RESID 43 (P): CB 31.801 31.801 32.839 -1.038 RESID 44 (Q): N 116.932 116.932 115.856 1.076 RESID 44 (Q): HA 3.848 3.848 4.008 -0.160 RESID 44 (Q): C 175.628 175.628 174.853 0.775 RESID 44 (Q): CA 58.141 58.141 57.351 0.790 RESID 44 (Q): CB 26.441 26.441 28.113 -1.672 RESID 44 (Q): H 9.388 9.388 8.680 0.708 RESID 45 (G): N 106.131 106.131 104.757 1.374 RESID 45 (G): C 174.404 174.404 173.973 0.431 RESID 45 (G): CA 44.658 44.658 43.709 0.949 RESID 45 (G): H 7.875 7.875 7.305 0.570 RESID 46 (A): N 121.011 121.011 123.273 -2.262 RESID 46 (A): HA 4.051 4.051 4.016 0.035 RESID 46 (A): C 180.673 180.673 178.949 1.724 RESID 46 (A): CA 55.045 55.045 55.570 -0.525 RESID 46 (A): CB 18.508 18.508 18.474 0.034 RESID 46 (A): H 9.017 9.017 8.940 0.077 RESID 47 (A): N 118.848 118.848 121.514 -2.666 RESID 47 (A): HA 4.068 4.068 3.880 0.188 RESID 47 (A): C 180.699 180.699 179.741 0.958 RESID 47 (A): CA 54.917 54.917 55.134 -0.217 RESID 47 (A): CB 18.630 18.630 17.932 0.698 RESID 47 (A): H 7.754 7.754 8.170 -0.416 RESID 48 (E): N 124.400 124.400 119.117 5.283 RESID 48 (E): HA 3.823 3.823 3.994 -0.171 RESID 48 (E): C 178.174 178.174 178.968 -0.794 RESID 48 (E): CA 59.909 59.909 58.765 1.144 RESID 48 (E): CB 29.759 29.759 29.330 0.429 RESID 48 (E): H 9.317 9.317 8.605 0.712 RESID 49 (S): N 113.388 113.388 113.879 -0.491 RESID 49 (S): HA 4.100 4.100 4.227 -0.127 RESID 49 (S): C 175.693 175.693 176.541 -0.848 RESID 49 (S): CA 61.233 61.233 61.560 -0.327 RESID 49 (S): CB 62.780 62.780 63.217 -0.437 RESID 49 (S): H 8.115 8.115 8.134 -0.019 RESID 50 (D): N 120.047 120.047 119.632 0.415 RESID 50 (D): HA 4.378 4.378 4.623 -0.245 RESID 50 (D): C 177.650 177.650 177.353 0.297 RESID 50 (D): CA 57.214 57.214 54.676 2.538 RESID 50 (D): CB 44.241 44.241 41.905 2.336 RESID 50 (D): H 7.609 7.609 8.208 -0.599 RESID 51 (G): N 102.979 102.979 108.001 -5.022 RESID 51 (G): C 174.977 174.977 175.087 -0.110 RESID 51 (G): CA 46.352 46.352 45.858 0.494 RESID 51 (G): H 7.372 7.372 8.031 -0.659 RESID 52 (R): N 117.579 117.579 118.177 -0.598 RESID 52 (R): HA 4.314 4.314 4.459 -0.145 RESID 52 (R): C 175.886 175.886 175.186 0.700 RESID 52 (R): CA 57.894 57.894 55.074 2.821 RESID 52 (R): CB 33.246 33.246 30.178 3.068 RESID 52 (R): H 7.966 7.966 7.703 0.263 RESID 53 (I): N 120.155 120.155 117.901 2.254 RESID 53 (I): HA 4.236 4.236 4.155 0.081 RESID 53 (I): C 173.773 173.773 173.383 0.390 RESID 53 (I): CA 61.405 61.405 60.553 0.852 RESID 53 (I): CB 39.641 39.641 41.417 -1.776 RESID 53 (I): H 8.225 8.225 7.302 0.923 RESID 54 (H): N 123.751 123.751 121.987 1.764 RESID 54 (H): HA 4.790 4.790 4.986 -0.196 RESID 54 (H): C 173.696 173.696 174.632 -0.936 RESID 54 (H): CA 54.844 54.844 54.727 0.117 RESID 54 (H): CB 33.566 33.566 34.054 -0.488 RESID 54 (H): H 9.061 9.061 8.264 0.797 RESID 55 (K): N 120.590 120.590 120.105 0.485 RESID 55 (K): HA 3.626 3.626 4.258 -0.632 RESID 55 (K): C 176.916 176.916 177.387 -0.471 RESID 55 (K): CA 58.304 58.304 57.641 0.663 RESID 55 (K): CB 32.421 32.421 32.690 -0.269 RESID 55 (K): H 8.670 8.670 8.556 0.114 RESID 56 (G): N 114.645 114.645 111.849 2.796 RESID 56 (G): C 174.438 174.438 174.948 -0.510 RESID 56 (G): CA 44.762 44.762 44.949 -0.187 RESID 56 (G): H 9.201 9.201 8.917 0.284 RESID 57 (D): N 121.982 121.982 124.151 -2.169 RESID 57 (D): HA 4.887 4.887 4.865 0.022 RESID 57 (D): C 174.623 174.623 174.617 0.006 RESID 57 (D): CA 55.836 55.836 55.464 0.372 RESID 57 (D): CB 41.083 41.083 41.353 -0.270 RESID 57 (D): H 8.058 8.058 7.709 0.349 RESID 58 (R): N 123.240 123.240 120.336 2.904 RESID 58 (R): HA 4.615 4.615 4.662 -0.047 RESID 58 (R): C 175.573 175.573 174.959 0.614 RESID 58 (R): CA 54.521 54.521 54.563 -0.042 RESID 58 (R): CB 33.701 33.701 33.135 0.566 RESID 58 (R): H 9.078 9.078 8.606 0.472 RESID 59 (V): N 126.202 126.202 124.722 1.480 RESID 59 (V): HA 3.863 3.863 4.263 -0.400 RESID 59 (V): C 174.458 174.458 175.433 -0.975 RESID 59 (V): CA 62.203 62.203 62.842 -0.639 RESID 59 (V): CB 30.998 30.998 31.718 -0.720 RESID 59 (V): H 8.897 8.897 8.600 0.297 RESID 60 (L): N 127.163 127.163 128.589 -1.426 RESID 60 (L): HA 4.296 4.296 4.310 -0.014 RESID 60 (L): C 178.289 178.289 176.430 1.859 RESID 60 (L): CA 56.054 56.054 56.433 -0.379 RESID 60 (L): CB 42.612 42.612 42.569 0.043 RESID 60 (L): H 9.213 9.213 8.456 0.757 RESID 61 (A): N 118.886 118.886 117.433 1.453 RESID 61 (A): HA 4.954 4.954 5.063 -0.109 RESID 61 (A): C 175.288 175.288 175.286 0.002 RESID 61 (A): CA 52.279 52.279 50.580 1.699 RESID 61 (A): CB 22.096 22.096 22.405 -0.309 RESID 61 (A): H 7.741 7.741 7.332 0.409 RESID 62 (V): N 119.929 119.929 120.454 -0.525 RESID 62 (V): HA 4.450 4.450 4.474 -0.024 RESID 62 (V): C 175.323 175.323 176.105 -0.782 RESID 62 (V): CA 60.418 60.418 60.700 -0.282 RESID 62 (V): CB 34.050 34.050 32.911 1.139 RESID 62 (V): H 8.256 8.256 8.671 -0.415 RESID 63 (N): N 128.933 128.933 127.501 1.432 RESID 63 (N): HA 4.545 4.545 4.383 0.162 RESID 63 (N): C 175.197 175.197 175.310 -0.113 RESID 63 (N): CA 54.168 54.168 54.398 -0.230 RESID 63 (N): CB 36.896 36.896 38.103 -1.207 RESID 63 (N): H 10.392 10.392 9.253 1.139 RESID 64 (G): N 103.413 103.413 102.885 0.528 RESID 64 (G): C 173.872 173.872 174.346 -0.474 RESID 64 (G): CA 45.171 45.171 44.907 0.264 RESID 64 (G): H 9.085 9.085 8.399 0.686 RESID 65 (V): N 123.643 123.643 124.193 -0.550 RESID 65 (V): HA 3.948 3.948 4.063 -0.115 RESID 65 (V): C 175.645 175.645 175.510 0.135 RESID 65 (V): CA 62.136 62.136 61.917 0.219 RESID 65 (V): CB 31.640 31.640 31.928 -0.288 RESID 65 (V): H 8.028 8.028 7.717 0.311 RESID 66 (S): N 120.923 120.923 123.413 -2.490 RESID 66 (S): HA 4.334 4.334 4.198 0.136 RESID 66 (S): C 176.388 176.388 174.328 2.060 RESID 66 (S): CA 58.342 58.342 59.424 -1.082 RESID 66 (S): CB 63.562 63.562 63.466 0.096 RESID 66 (S): H 8.647 8.647 8.675 -0.028 RESID 67 (L): N 125.116 125.116 127.633 -2.517 RESID 67 (L): HA 4.438 4.438 4.671 -0.233 RESID 67 (L): C 176.462 176.462 176.246 0.216 RESID 67 (L): CA 53.732 53.732 54.147 -0.415 RESID 67 (L): CB 40.890 40.890 42.952 -2.062 RESID 67 (L): H 8.292 8.292 8.965 -0.673 RESID 68 (E): N 123.552 123.552 120.120 3.432 RESID 68 (E): HA 4.035 4.035 4.146 -0.111 RESID 68 (E): C 177.767 177.767 177.211 0.556 RESID 68 (E): CA 58.571 58.571 57.996 0.575 RESID 68 (E): CB 29.052 29.052 29.225 -0.173 RESID 68 (E): H 8.305 8.305 7.503 0.802 RESID 69 (G): N 115.496 115.496 112.836 2.660 RESID 69 (G): C 173.618 173.618 174.317 -0.699 RESID 69 (G): CA 45.396 45.396 44.952 0.444 RESID 69 (G): H 8.977 8.977 8.570 0.407 RESID 70 (A): N 121.999 121.999 124.907 -2.908 RESID 70 (A): HA 4.502 4.502 4.569 -0.067 RESID 70 (A): C 179.820 179.820 176.745 3.075 RESID 70 (A): CA 52.415 52.415 51.415 1.000 RESID 70 (A): CB 19.638 19.638 20.023 -0.385 RESID 70 (A): H 7.807 7.807 7.866 -0.059 RESID 71 (T): N 111.294 111.294 115.040 -3.746 RESID 71 (T): HA 4.515 4.515 4.407 0.108 RESID 71 (T): C 174.717 174.717 175.863 -1.146 RESID 71 (T): CA 60.692 60.692 60.411 0.281 RESID 71 (T): CB 71.274 71.274 70.869 0.405 RESID 71 (T): H 8.222 8.222 7.995 0.227 RESID 72 (H): N 121.871 121.871 121.293 0.578 RESID 72 (H): HA 3.860 3.860 4.180 -0.320 RESID 72 (H): C 176.702 176.702 177.396 -0.694 RESID 72 (H): CA 61.983 61.983 61.359 0.624 RESID 72 (H): CB 30.047 30.047 29.887 0.160 RESID 72 (H): H 9.217 9.217 9.019 0.198 RESID 73 (K): N 116.941 116.941 118.333 -1.392 RESID 73 (K): HA 3.824 3.824 3.993 -0.169 RESID 73 (K): C 178.288 178.288 179.224 -0.936 RESID 73 (K): CA 59.350 59.350 60.157 -0.807 RESID 73 (K): CB 32.811 32.811 32.140 0.671 RESID 73 (K): H 8.429 8.429 8.481 -0.052 RESID 74 (Q): N 116.915 116.915 118.496 -1.581 RESID 74 (Q): HA 3.869 3.869 3.948 -0.079 RESID 74 (Q): C 179.732 179.732 178.661 1.071 RESID 74 (Q): CA 58.599 58.599 58.944 -0.345 RESID 74 (Q): CB 28.351 28.351 28.527 -0.176 RESID 74 (Q): H 7.660 7.660 7.724 -0.064 RESID 75 (A): N 122.673 122.673 122.693 -0.020 RESID 75 (A): HA 3.788 3.788 3.997 -0.209 RESID 75 (A): C 179.078 179.078 179.629 -0.551 RESID 75 (A): CA 55.566 55.566 55.328 0.238 RESID 75 (A): CB 18.851 18.851 18.272 0.579 RESID 75 (A): H 8.379 8.379 8.378 0.001 RESID 76 (V): N 112.831 112.831 114.884 -2.053 RESID 76 (V): HA 3.505 3.505 3.765 -0.260 RESID 76 (V): CA 65.895 65.895 65.519 0.376 RESID 76 (V): CB 30.691 30.691 30.987 -0.296 RESID 76 (V): H 8.239 8.239 7.994 0.245 RESID 77 (C): C 177.150 177.150 177.218 -0.068 RESID 77 (C): CA 60.391 60.391 63.124 -2.733 RESID 77 (C): CB 35.782 35.782 25.442 10.340 RESID 78 (T): N 117.507 117.507 116.681 0.826 RESID 78 (T): HA 3.858 3.858 4.072 -0.214 RESID 78 (T): C 176.460 176.460 175.651 0.809 RESID 78 (T): CA 67.123 67.123 66.294 0.829 RESID 78 (T): CB 68.123 68.123 68.828 -0.704 RESID 78 (T): H 8.015 8.015 8.074 -0.059 RESID 79 (L): N 119.666 119.666 120.950 -1.284 RESID 79 (L): HA 3.750 3.750 3.966 -0.216 RESID 79 (L): CA 58.190 58.190 58.086 0.104 RESID 79 (L): CB 42.072 42.072 41.809 0.263 RESID 79 (L): H 7.984 7.984 7.607 0.377 RESID 80 (R): HA 4.197 4.197 4.037 0.160 RESID 80 (R): C 177.750 177.750 178.371 -0.621 RESID 80 (R): CA 58.307 58.307 59.031 -0.724 RESID 80 (R): CB 30.092 30.092 30.185 -0.093 RESID 81 (N): N 119.843 119.843 119.002 0.841 RESID 81 (N): HA 4.984 4.984 4.660 0.324 RESID 81 (N): C 174.819 174.819 174.558 0.261 RESID 81 (N): CA 53.113 53.113 53.331 -0.218 RESID 81 (N): CB 37.668 37.668 37.356 0.312 RESID 81 (N): H 7.648 7.648 7.886 -0.238 RESID 82 (T): N 109.907 109.907 112.707 -2.800 RESID 82 (T): HA 4.447 4.447 4.760 -0.313 RESID 82 (T): C 175.114 175.114 174.081 1.033 RESID 82 (T): CA 59.944 59.944 60.153 -0.209 RESID 82 (T): CB 72.611 72.611 72.080 0.531 RESID 82 (T): H 7.668 7.668 7.832 -0.164 RESID 83 (G): N 109.505 109.505 106.599 2.906 RESID 83 (G): C 173.467 173.467 174.949 -1.482 RESID 83 (G): CA 44.092 44.092 44.419 -0.327 RESID 83 (G): H 8.421 8.421 8.571 -0.150 RESID 84 (Q): N 117.276 117.276 119.206 -1.930 RESID 84 (Q): HA 3.963 3.963 4.381 -0.418 RESID 84 (Q): C 175.254 175.254 176.083 -0.829 RESID 84 (Q): CA 58.443 58.443 58.326 0.117 RESID 84 (Q): CB 28.973 28.973 29.320 -0.347 RESID 84 (Q): H 8.224 8.224 8.480 -0.256 RESID 85 (V): N 116.186 116.186 116.690 -0.504 RESID 85 (V): HA 4.654 4.654 4.405 0.249 RESID 85 (V): C 175.879 175.879 175.117 0.762 RESID 85 (V): CA 61.298 61.298 61.458 -0.160 RESID 85 (V): CB 33.130 33.130 33.123 0.007 RESID 85 (V): H 7.699 7.699 7.445 0.254 RESID 86 (V): N 128.499 128.499 125.084 3.415 RESID 86 (V): HA 4.447 4.447 4.142 0.305 RESID 86 (V): C 173.365 173.365 174.743 -1.378 RESID 86 (V): CA 60.965 60.965 61.210 -0.245 RESID 86 (V): CB 34.987 34.987 32.503 2.484 RESID 86 (V): H 9.043 9.043 8.923 0.120 RESID 87 (H): N 126.357 126.357 126.953 -0.596 RESID 87 (H): HA 4.996 4.996 5.045 -0.049 RESID 87 (H): C 174.387 174.387 174.458 -0.071 RESID 87 (H): CA 55.802 55.802 55.230 0.572 RESID 87 (H): CB 31.179 31.179 29.613 1.566 RESID 87 (H): H 8.855 8.855 8.779 0.076 RESID 88 (L): N 126.780 126.780 121.225 5.555 RESID 88 (L): HA 4.960 4.960 5.130 -0.170 RESID 88 (L): C 173.365 173.365 174.391 -1.026 RESID 88 (L): CA 53.494 53.494 53.769 -0.275 RESID 88 (L): CB 45.187 45.187 44.964 0.223 RESID 88 (L): H 9.016 9.016 7.891 1.125 RESID 89 (L): N 124.435 124.435 123.281 1.154 RESID 89 (L): HA 4.721 4.721 4.714 0.007 RESID 89 (L): C 175.213 175.213 176.291 -1.078 RESID 89 (L): CA 53.661 53.661 54.473 -0.812 RESID 89 (L): CB 45.391 45.391 42.618 2.773 RESID 89 (L): H 7.965 7.965 8.011 -0.046 RESID 90 (L): N 127.444 127.444 120.738 6.706 RESID 90 (L): HA 5.283 5.283 5.187 0.096 RESID 90 (L): C 173.560 173.560 175.717 -2.157 RESID 90 (L): CA 54.088 54.088 51.995 2.093 RESID 90 (L): CB 45.956 45.956 43.521 2.435 RESID 90 (L): H 8.909 8.909 8.524 0.385 RESID 91 (E): N 118.954 118.954 120.173 -1.219 RESID 91 (E): HA 5.062 5.062 4.912 0.150 RESID 91 (E): C 176.652 176.652 175.910 0.742 RESID 91 (E): CA 53.787 53.787 54.270 -0.483 RESID 91 (E): CB 33.846 33.846 33.416 0.430 RESID 91 (E): H 8.813 8.813 8.772 0.041 RESID 92 (K): N 129.055 129.055 126.814 2.241 RESID 92 (K): HA 4.387 4.387 4.647 -0.260 RESID 92 (K): C 178.000 178.000 177.073 0.927 RESID 92 (K): CA 56.262 56.262 56.048 0.214 RESID 92 (K): CB 32.071 32.071 32.674 -0.603 RESID 92 (K): H 9.362 9.362 8.342 1.020 RESID 93 (G): N 117.893 117.893 110.025 7.868 RESID 93 (G): C 173.147 173.147 174.733 -1.586 RESID 93 (G): CA 45.173 45.173 45.153 0.020 RESID 93 (G): H 9.698 9.698 8.713 0.985 RESID 94 (Q): N 116.797 116.797 119.478 -2.681 RESID 94 (Q): HA 4.262 4.262 4.138 0.124 RESID 94 (Q): C 175.942 175.942 176.075 -0.133 RESID 94 (Q): CA 55.514 55.514 57.687 -2.172 RESID 94 (Q): CB 29.688 29.688 29.167 0.521 RESID 94 (Q): H 8.252 8.252 8.523 -0.271 RESID 95 (S): N 118.117 118.117 114.648 3.469 RESID 95 (S): HA 4.658 4.658 4.897 -0.239 RESID 95 (S): CA 56.588 56.588 55.748 0.840 RESID 95 (S): CB 63.194 63.194 63.920 -0.726 RESID 95 (S): H 8.377 8.377 7.923 0.454 RESID 96 (P): HA 4.477 4.477 4.525 -0.048 RESID 96 (P): C 176.291 176.291 176.000 0.291 RESID 96 (P): CA 63.511 63.511 63.105 0.406 RESID 96 (P): CB 31.953 31.953 31.372 0.581 N HA C CA CB H RESID 3 (K): 3.609 0.112 ----- -0.791 -0.690 0.692 RESID 4 (P): ----- -0.390 -0.084 0.638 0.250 ----- RESID 5 (G): 0.458 ----- 0.210 0.179 ----- 0.317 RESID 6 (D): 0.237 -0.052 -0.066 0.882 -0.411 0.535 RESID 7 (I): -2.295 0.450 0.823 0.287 0.594 -0.030 RESID 8 (F): 0.410 0.069 -2.443 0.321 -0.262 0.832 RESID 9 (E): -1.539 0.763 0.067 -1.414 2.150 -0.035 RESID 10 (V): 1.253 -0.513 -0.989 1.064 0.751 0.578 RESID 11 (E): 3.978 -0.176 -0.757 0.392 -0.447 -0.567 RESID 12 (L): 1.245 -0.046 -0.853 -0.774 -0.315 0.612 RESID 13 (A): -0.026 0.744 -0.009 -1.486 -0.143 0.044 RESID 14 (K): -3.177 -0.328 0.036 0.481 1.518 0.524 RESID 15 (N): 0.195 0.488 ----- -0.726 1.770 -0.060 RESID 16 (D): ----- -0.002 0.314 0.291 -0.671 ----- RESID 17 (N): -1.023 -0.015 0.435 -0.191 0.749 0.350 RESID 18 (S): -3.645 0.516 ----- -1.926 1.497 0.165 RESID 19 (L): ----- -0.378 0.815 2.069 -0.600 ----- RESID 20 (G): -2.511 ----- 2.028 2.237 ----- 0.347 RESID 21 (I): -4.704 0.054 0.116 1.243 3.433 -0.039 RESID 22 (C): 4.280 ----- 2.500 -4.096 7.167 0.291 RESID 23 (V): -0.443 0.215 0.157 -0.793 -0.335 -0.713 RESID 24 (T): 2.171 0.006 -1.461 -0.944 0.937 0.616 RESID 25 (G): 1.061 ----- 0.755 -0.109 ----- -0.123 RESID 26 (G): -0.360 ----- 1.700 -1.599 ----- -0.305 RESID 27 (V): -5.768 0.127 -0.768 1.294 1.753 -0.326 RESID 28 (N): 5.887 0.300 0.005 -0.770 1.021 0.362 RESID 29 (T): 1.142 0.522 ----- -0.668 1.928 0.294 RESID 30 (S): -0.268 0.391 -0.127 -1.583 0.893 -0.009 RESID 31 (V): 1.011 0.326 -0.453 -0.433 0.046 0.150 RESID 32 (R): -3.466 0.026 ----- -0.704 -0.628 0.039 RESID 33 (H): ----- -0.058 0.009 1.531 -0.856 ----- RESID 34 (G): 1.912 ----- 0.991 1.012 ----- 0.742 RESID 35 (G): -1.340 ----- -2.270 0.646 ----- -0.029 RESID 36 (I): -1.008 -0.125 -0.223 -3.362 -3.851 0.138 RESID 37 (Y): -4.187 0.235 0.269 -0.328 1.152 -0.352 RESID 38 (V): -1.468 -0.440 -0.608 1.338 0.627 0.140 RESID 39 (K): 4.108 0.246 -0.746 -1.339 1.464 1.320 RESID 40 (A): 0.019 -0.072 -0.169 0.119 0.756 0.343 RESID 41 (V): -0.895 0.023 -0.144 0.196 -1.570 0.337 RESID 42 (I): 3.953 -0.360 ----- 1.470 0.988 -0.515 RESID 43 (P): ----- -0.065 0.195 1.476 -1.038 ----- RESID 44 (Q): 1.076 -0.160 0.775 0.790 -1.672 0.708 RESID 45 (G): 1.374 ----- 0.431 0.949 ----- 0.570 RESID 46 (A): -2.262 0.035 1.724 -0.525 0.034 0.077 RESID 47 (A): -2.666 0.188 0.958 -0.217 0.698 -0.416 RESID 48 (E): 5.283 -0.171 -0.794 1.144 0.429 0.712 RESID 49 (S): -0.491 -0.127 -0.848 -0.327 -0.437 -0.019 RESID 50 (D): 0.415 -0.245 0.297 2.538 2.336 -0.599 RESID 51 (G): -5.022 ----- -0.110 0.494 ----- -0.659 RESID 52 (R): -0.598 -0.145 0.700 2.821 3.068 0.263 RESID 53 (I): 2.254 0.081 0.390 0.852 -1.776 0.923 RESID 54 (H): 1.764 -0.196 -0.936 0.117 -0.488 0.797 RESID 55 (K): 0.485 -0.632 -0.471 0.663 -0.269 0.114 RESID 56 (G): 2.796 ----- -0.510 -0.187 ----- 0.284 RESID 57 (D): -2.169 0.022 0.006 0.372 -0.270 0.349 RESID 58 (R): 2.904 -0.047 0.614 -0.042 0.566 0.472 RESID 59 (V): 1.480 -0.400 -0.975 -0.639 -0.720 0.297 RESID 60 (L): -1.426 -0.014 1.859 -0.379 0.043 0.757 RESID 61 (A): 1.453 -0.109 0.002 1.699 -0.309 0.409 RESID 62 (V): -0.525 -0.024 -0.782 -0.282 1.139 -0.415 RESID 63 (N): 1.432 0.162 -0.113 -0.230 -1.207 1.139 RESID 64 (G): 0.528 ----- -0.474 0.264 ----- 0.686 RESID 65 (V): -0.550 -0.115 0.135 0.219 -0.288 0.311 RESID 66 (S): -2.490 0.136 2.060 -1.082 0.096 -0.028 RESID 67 (L): -2.517 -0.233 0.216 -0.415 -2.062 -0.673 RESID 68 (E): 3.432 -0.111 0.556 0.575 -0.173 0.802 RESID 69 (G): 2.660 ----- -0.699 0.444 ----- 0.407 RESID 70 (A): -2.908 -0.067 3.075 1.000 -0.385 -0.059 RESID 71 (T): -3.746 0.108 -1.146 0.281 0.405 0.227 RESID 72 (H): 0.578 -0.320 -0.694 0.624 0.160 0.198 RESID 73 (K): -1.392 -0.169 -0.936 -0.807 0.671 -0.052 RESID 74 (Q): -1.581 -0.079 1.071 -0.345 -0.176 -0.064 RESID 75 (A): -0.020 -0.209 -0.551 0.238 0.579 0.001 RESID 76 (V): -2.053 -0.260 ----- 0.376 -0.296 0.245 RESID 77 (C): ----- ----- -0.068 -2.733 10.340 ----- RESID 78 (T): 0.826 -0.214 0.809 0.829 -0.704 -0.059 RESID 79 (L): -1.284 -0.216 ----- 0.104 0.263 0.377 RESID 80 (R): ----- 0.160 -0.621 -0.724 -0.093 ----- RESID 81 (N): 0.841 0.324 0.261 -0.218 0.312 -0.238 RESID 82 (T): -2.800 -0.313 1.033 -0.209 0.531 -0.164 RESID 83 (G): 2.906 ----- -1.482 -0.327 ----- -0.150 RESID 84 (Q): -1.930 -0.418 -0.829 0.117 -0.347 -0.256 RESID 85 (V): -0.504 0.249 0.762 -0.160 0.007 0.254 RESID 86 (V): 3.415 0.305 -1.378 -0.245 2.484 0.120 RESID 87 (H): -0.596 -0.049 -0.071 0.572 1.566 0.076 RESID 88 (L): 5.555 -0.170 -1.026 -0.275 0.223 1.125 RESID 89 (L): 1.154 0.007 -1.078 -0.812 2.773 -0.046 RESID 90 (L): 6.706 0.096 -2.157 2.093 2.435 0.385 RESID 91 (E): -1.219 0.150 0.742 -0.483 0.430 0.041 RESID 92 (K): 2.241 -0.260 0.927 0.214 -0.603 1.020 RESID 93 (G): 7.868 ----- -1.586 0.020 ----- 0.985 RESID 94 (Q): -2.681 0.124 -0.133 -2.172 0.521 -0.271 RESID 95 (S): 3.469 -0.239 ----- 0.840 -0.726 0.454 RESID 96 (P): ----- -0.048 0.291 0.406 0.581 ----- DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 86 Average Difference: -0.236 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 106 Average Difference: -0.035 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 86 Average Difference: 0.018 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 95 Average Difference: -0.035 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.837 ppm Count: 82 Average Difference: -0.476 +/- 1.786 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 86 Average Difference: -0.210 +/- 0.440 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.519 -0.045 RESID 2 (P): C 175.857 175.857 175.710 0.147 RESID 2 (P): CA 62.843 62.843 62.415 0.428 RESID 2 (P): CB 32.268 32.268 32.540 -0.272 RESID 3 (K): N 124.698 124.698 119.548 5.150 RESID 3 (K): HA 4.590 4.590 4.486 0.104 RESID 3 (K): CA 53.618 53.618 54.480 -0.862 RESID 3 (K): CB 31.556 31.556 32.318 -0.762 RESID 3 (K): H 8.952 8.952 8.279 0.673 RESID 4 (P): HA 3.944 3.944 4.399 -0.455 RESID 4 (P): C 177.504 177.504 177.375 0.129 RESID 4 (P): CA 64.544 64.544 64.287 0.257 RESID 4 (P): CB 31.770 31.770 31.447 0.323 RESID 5 (G): N 113.728 113.728 112.945 0.783 RESID 5 (G): C 174.146 174.146 173.827 0.319 RESID 5 (G): CA 45.033 45.033 44.784 0.249 RESID 5 (G): H 9.011 9.011 8.771 0.240 RESID 6 (D): N 121.776 121.776 121.111 0.665 RESID 6 (D): HA 4.670 4.670 4.847 -0.177 RESID 6 (D): C 175.673 175.673 175.491 0.182 RESID 6 (D): CA 54.918 54.918 53.048 1.870 RESID 6 (D): CB 41.446 41.446 42.458 -1.012 RESID 6 (D): H 8.468 8.468 8.090 0.378 RESID 7 (I): N 121.570 121.570 122.170 -0.600 RESID 7 (I): HA 5.331 5.331 4.627 0.704 RESID 7 (I): C 176.824 176.824 175.676 1.148 RESID 7 (I): CA 59.601 59.601 59.580 0.021 RESID 7 (I): CB 38.254 38.254 37.730 0.524 RESID 7 (I): H 8.362 8.362 8.289 0.073 RESID 8 (F): N 125.816 125.816 124.379 1.437 RESID 8 (F): HA 5.072 5.072 5.056 0.016 RESID 8 (F): C 171.149 171.149 173.536 -2.387 RESID 8 (F): CA 55.529 55.529 55.494 0.035 RESID 8 (F): CB 41.312 41.312 41.605 -0.293 RESID 8 (F): H 9.476 9.476 8.600 0.876 RESID 9 (E): N 118.961 118.961 121.142 -2.181 RESID 9 (E): HA 5.213 5.213 4.374 0.839 RESID 9 (E): C 175.995 175.995 175.451 0.544 RESID 9 (E): CA 53.989 53.989 55.191 -1.202 RESID 9 (E): CB 33.428 33.428 32.661 0.767 RESID 9 (E): H 8.490 8.490 8.516 -0.026 RESID 10 (V): N 119.964 119.964 117.535 2.429 RESID 10 (V): HA 4.137 4.137 4.501 -0.364 RESID 10 (V): C 173.221 173.221 173.596 -0.375 RESID 10 (V): CA 61.091 61.091 59.705 1.386 RESID 10 (V): CB 36.766 36.766 35.831 0.935 RESID 10 (V): H 8.577 8.577 8.058 0.519 RESID 11 (E): N 126.219 126.219 122.343 3.876 RESID 11 (E): HA 4.955 4.955 5.270 -0.315 RESID 11 (E): C 174.538 174.538 174.659 -0.121 RESID 11 (E): CA 54.862 54.862 54.337 0.525 RESID 11 (E): CB 30.836 30.836 32.247 -1.411 RESID 11 (E): H 7.794 7.794 8.225 -0.431 RESID 12 (L): N 126.212 126.212 122.488 3.724 RESID 12 (L): HA 4.646 4.646 4.741 -0.095 RESID 12 (L): C 173.916 173.916 174.615 -0.699 RESID 12 (L): CA 53.137 53.137 53.635 -0.498 RESID 12 (L): CB 46.126 46.126 46.622 -0.496 RESID 12 (L): H 8.848 8.848 8.517 0.331 RESID 13 (A): N 126.357 126.357 125.310 1.047 RESID 13 (A): HA 5.095 5.095 4.307 0.788 RESID 13 (A): C 177.352 177.352 176.945 0.407 RESID 13 (A): CA 49.920 49.920 51.912 -1.992 RESID 13 (A): CB 19.377 19.377 19.028 0.349 RESID 13 (A): H 8.494 8.494 8.508 -0.014 RESID 14 (K): N 120.000 120.000 125.456 -5.456 RESID 14 (K): HA 3.752 3.752 3.988 -0.236 RESID 14 (K): C 176.313 176.313 176.015 0.298 RESID 14 (K): CA 57.762 57.762 57.080 0.682 RESID 14 (K): CB 34.469 34.469 32.887 1.582 RESID 14 (K): H 8.496 8.496 8.298 0.198 RESID 15 (N): N 117.473 117.473 115.726 1.747 RESID 15 (N): HA 4.917 4.917 4.449 0.469 RESID 15 (N): CA 52.487 52.487 53.573 -1.086 RESID 15 (N): CB 40.684 40.684 38.322 2.362 RESID 15 (N): H 8.079 8.079 8.065 0.014 RESID 16 (D): HA 4.259 4.259 4.240 0.019 RESID 16 (D): C 175.515 175.515 176.021 -0.506 RESID 16 (D): CA 55.520 55.520 55.158 0.361 RESID 16 (D): CB 39.303 39.303 39.629 -0.326 RESID 17 (N): N 110.160 110.160 110.567 -0.407 RESID 17 (N): HA 4.232 4.232 4.257 -0.025 RESID 17 (N): C 174.550 174.550 174.064 0.486 RESID 17 (N): CA 54.349 54.349 55.151 -0.802 RESID 17 (N): CB 38.455 38.455 38.105 0.350 RESID 17 (N): H 8.959 8.959 8.796 0.163 RESID 18 (S): N 112.013 112.013 114.569 -2.556 RESID 18 (S): HA 4.976 4.976 4.670 0.306 RESID 18 (S): CA 56.519 56.519 57.454 -0.935 RESID 18 (S): CB 65.053 65.053 65.029 0.023 RESID 18 (S): H 7.892 7.892 7.281 0.611 RESID 19 (L): HA 4.256 4.256 4.837 -0.581 RESID 19 (L): C 176.996 176.996 176.799 0.197 RESID 19 (L): CA 55.945 55.945 54.016 1.929 RESID 19 (L): CB 43.178 43.178 42.910 0.268 RESID 20 (G): N 105.651 105.651 107.104 -1.453 RESID 20 (G): C 176.218 176.218 173.394 2.824 RESID 20 (G): CA 46.868 46.868 45.258 1.610 RESID 20 (G): H 8.804 8.804 8.316 0.488 RESID 21 (I): N 115.348 115.348 120.135 -4.787 RESID 21 (I): HA 4.842 4.842 4.206 0.636 RESID 21 (I): C 175.987 175.987 175.390 0.597 RESID 21 (I): CA 59.795 59.795 60.834 -1.038 RESID 21 (I): CB 42.334 42.334 39.260 3.074 RESID 21 (I): H 7.775 7.775 7.693 0.082 RESID 22 (C): N 123.503 123.503 119.331 4.172 RESID 22 (C): C 176.187 176.187 172.846 3.341 RESID 22 (C): CA 53.779 53.779 57.862 -4.083 RESID 22 (C): CB 36.527 36.527 30.286 6.241 RESID 22 (C): H 8.533 8.533 8.244 0.289 RESID 23 (V): N 114.882 114.882 114.931 -0.049 RESID 23 (V): HA 5.448 5.448 5.146 0.302 RESID 23 (V): C 174.219 174.219 173.840 0.379 RESID 23 (V): CA 59.422 59.422 60.134 -0.712 RESID 23 (V): CB 35.094 35.094 35.358 -0.264 RESID 23 (V): H 7.720 7.720 8.250 -0.530 RESID 24 (T): N 115.462 115.462 113.897 1.565 RESID 24 (T): HA 4.691 4.691 4.755 -0.064 RESID 24 (T): C 171.649 171.649 173.247 -1.598 RESID 24 (T): CA 59.560 59.560 59.936 -0.376 RESID 24 (T): CB 70.573 70.573 69.901 0.672 RESID 24 (T): H 9.175 9.175 8.361 0.814 RESID 25 (G): N 111.734 111.734 111.793 -0.059 RESID 25 (G): C 174.216 174.216 173.137 1.079 RESID 25 (G): CA 44.664 44.664 45.039 -0.375 RESID 25 (G): H 8.323 8.323 8.780 -0.457 RESID 26 (G): N 107.524 107.524 106.962 0.562 RESID 26 (G): C 176.306 176.306 174.613 1.693 RESID 26 (G): CA 43.770 43.770 45.450 -1.680 RESID 26 (G): H 7.541 7.541 8.055 -0.514 RESID 27 (V): N 116.903 116.903 123.647 -6.744 RESID 27 (V): HA 4.128 4.128 3.944 0.184 RESID 27 (V): C 175.716 175.716 176.805 -1.089 RESID 27 (V): CA 63.894 63.894 62.630 1.264 RESID 27 (V): CB 31.963 31.963 30.846 1.117 RESID 27 (V): H 8.055 8.055 8.261 -0.206 RESID 28 (N): N 117.840 117.840 113.192 4.648 RESID 28 (N): HA 4.803 4.803 4.411 0.392 RESID 28 (N): C 174.846 174.846 175.002 -0.156 RESID 28 (N): CA 53.480 53.480 54.251 -0.771 RESID 28 (N): CB 37.754 37.754 37.333 0.421 RESID 28 (N): H 8.779 8.779 7.896 0.883 RESID 29 (T): N 111.408 111.408 112.946 -1.538 RESID 29 (T): HA 4.690 4.690 4.226 0.464 RESID 29 (T): CA 61.624 61.624 61.985 -0.361 RESID 29 (T): CB 70.939 70.939 69.563 1.376 RESID 29 (T): H 7.857 7.857 7.851 0.006 RESID 30 (S): N 113.816 113.816 116.117 -2.301 RESID 30 (S): HA 4.537 4.537 4.133 0.404 RESID 30 (S): C 174.867 174.867 174.975 -0.108 RESID 30 (S): CA 58.369 58.369 60.578 -2.209 RESID 30 (S): CB 63.547 63.547 62.610 0.937 RESID 30 (S): H 8.438 8.438 8.534 -0.096 RESID 31 (V): N 118.013 118.013 118.354 -0.341 RESID 31 (V): HA 4.098 4.098 3.971 0.127 RESID 31 (V): C 176.528 176.528 177.030 -0.502 RESID 31 (V): CA 62.070 62.070 62.624 -0.554 RESID 31 (V): CB 32.507 32.507 32.819 -0.312 RESID 31 (V): H 7.567 7.567 7.664 -0.097 RESID 32 (R): N 124.719 124.719 127.050 -2.331 RESID 32 (R): HA 4.007 4.007 4.032 -0.025 RESID 32 (R): CA 58.009 58.009 59.113 -1.104 RESID 32 (R): CB 29.571 29.571 29.185 0.386 RESID 32 (R): H 8.501 8.501 8.827 -0.326 RESID 33 (H): HA 4.577 4.577 4.618 -0.041 RESID 33 (H): C 175.064 175.064 175.885 -0.821 RESID 33 (H): CA 56.814 56.814 56.580 0.234 RESID 33 (H): CB 29.091 29.091 30.601 -1.510 RESID 34 (G): N 109.357 109.357 105.563 3.794 RESID 34 (G): C 174.616 174.616 174.138 0.478 RESID 34 (G): CA 46.594 46.594 45.417 1.177 RESID 34 (G): H 8.469 8.469 8.121 0.348 RESID 35 (G): N 104.989 104.989 107.759 -2.770 RESID 35 (G): C 170.518 170.518 173.490 -2.972 RESID 35 (G): CA 44.641 44.641 43.300 1.341 RESID 35 (G): H 7.787 7.787 7.708 0.079 RESID 36 (I): N 119.808 119.808 120.598 -0.790 RESID 36 (I): HA 4.746 4.746 4.719 0.027 RESID 36 (I): C 174.616 174.616 175.224 -0.608 RESID 36 (I): CA 56.955 56.955 59.615 -2.660 RESID 36 (I): CB 35.618 35.618 36.464 -0.846 RESID 36 (I): H 8.362 8.362 7.979 0.383 RESID 37 (Y): N 123.168 123.168 127.600 -4.432 RESID 37 (Y): HA 5.268 5.268 4.762 0.506 RESID 37 (Y): C 176.069 176.069 175.822 0.247 RESID 37 (Y): CA 55.959 55.959 57.033 -1.074 RESID 37 (Y): CB 42.436 42.436 41.330 1.106 RESID 37 (Y): H 8.904 8.904 9.162 -0.258 RESID 38 (V): N 120.273 120.273 121.477 -1.204 RESID 38 (V): HA 3.799 3.799 4.051 -0.252 RESID 38 (V): C 175.886 175.886 176.357 -0.471 RESID 38 (V): CA 64.084 64.084 63.020 1.064 RESID 38 (V): CB 31.444 31.444 30.728 0.716 RESID 38 (V): H 9.230 9.230 8.934 0.296 RESID 39 (K): N 133.619 133.619 129.407 4.212 RESID 39 (K): HA 4.389 4.389 4.136 0.253 RESID 39 (K): C 174.763 174.763 175.634 -0.871 RESID 39 (K): CA 56.536 56.536 58.123 -1.587 RESID 39 (K): CB 34.539 34.539 33.063 1.476 RESID 39 (K): H 9.584 9.584 8.190 1.394 RESID 40 (A): N 117.459 117.459 118.236 -0.777 RESID 40 (A): HA 4.504 4.504 4.585 -0.081 RESID 40 (A): C 174.686 174.686 174.760 -0.074 RESID 40 (A): CA 51.897 51.897 51.947 -0.050 RESID 40 (A): CB 22.245 22.245 21.393 0.852 RESID 40 (A): H 7.584 7.584 7.247 0.337 RESID 41 (V): N 120.599 120.599 121.557 -0.958 RESID 41 (V): HA 4.379 4.379 4.421 -0.042 RESID 41 (V): C 175.714 175.714 175.698 0.016 RESID 41 (V): CA 61.149 61.149 60.884 0.265 RESID 41 (V): CB 32.506 32.506 34.453 -1.947 RESID 41 (V): H 8.747 8.747 8.488 0.259 RESID 42 (I): N 127.775 127.775 123.443 4.332 RESID 42 (I): HA 4.127 4.127 4.559 -0.432 RESID 42 (I): CA 58.826 58.826 57.194 1.631 RESID 42 (I): CB 38.216 38.216 37.122 1.094 RESID 42 (I): H 7.827 7.827 8.317 -0.490 RESID 43 (P): HA 4.475 4.475 4.457 0.018 RESID 43 (P): C 177.234 177.234 176.457 0.777 RESID 43 (P): CA 64.177 64.177 62.601 1.576 RESID 43 (P): CB 31.801 31.801 32.580 -0.778 RESID 44 (Q): N 116.932 116.932 112.079 4.853 RESID 44 (Q): HA 3.848 3.848 3.954 -0.106 RESID 44 (Q): C 175.628 175.628 175.955 -0.327 RESID 44 (Q): CA 58.141 58.141 57.434 0.707 RESID 44 (Q): CB 26.441 26.441 27.883 -1.442 RESID 44 (Q): H 9.388 9.388 8.536 0.852 RESID 45 (G): N 106.131 106.131 105.126 1.005 RESID 45 (G): C 174.404 174.404 173.925 0.479 RESID 45 (G): CA 44.658 44.658 43.747 0.911 RESID 45 (G): H 7.875 7.875 7.258 0.617 RESID 46 (A): N 121.011 121.011 123.981 -2.970 RESID 46 (A): HA 4.051 4.051 3.985 0.066 RESID 46 (A): C 180.673 180.673 178.985 1.688 RESID 46 (A): CA 55.045 55.045 55.718 -0.673 RESID 46 (A): CB 18.508 18.508 18.573 -0.066 RESID 46 (A): H 9.017 9.017 8.914 0.103 RESID 47 (A): N 118.848 118.848 121.328 -2.480 RESID 47 (A): HA 4.068 4.068 3.913 0.155 RESID 47 (A): C 180.699 180.699 179.757 0.942 RESID 47 (A): CA 54.917 54.917 55.160 -0.243 RESID 47 (A): CB 18.630 18.630 17.993 0.637 RESID 47 (A): H 7.754 7.754 8.128 -0.374 RESID 48 (E): N 124.400 124.400 119.434 4.966 RESID 48 (E): HA 3.823 3.823 4.039 -0.216 RESID 48 (E): C 178.174 178.174 179.122 -0.948 RESID 48 (E): CA 59.909 59.909 58.673 1.236 RESID 48 (E): CB 29.759 29.759 29.284 0.475 RESID 48 (E): H 9.317 9.317 8.563 0.754 RESID 49 (S): N 113.388 113.388 114.133 -0.745 RESID 49 (S): HA 4.100 4.100 4.190 -0.090 RESID 49 (S): C 175.693 175.693 176.453 -0.760 RESID 49 (S): CA 61.233 61.233 60.901 0.332 RESID 49 (S): CB 62.780 62.780 63.254 -0.474 RESID 49 (S): H 8.115 8.115 8.513 -0.398 RESID 50 (D): N 120.047 120.047 119.403 0.644 RESID 50 (D): HA 4.378 4.378 4.592 -0.214 RESID 50 (D): C 177.650 177.650 177.289 0.361 RESID 50 (D): CA 57.214 57.214 54.658 2.556 RESID 50 (D): CB 44.241 44.241 42.277 1.964 RESID 50 (D): H 7.609 7.609 8.001 -0.392 RESID 51 (G): N 102.979 102.979 107.597 -4.618 RESID 51 (G): C 174.977 174.977 175.284 -0.307 RESID 51 (G): CA 46.352 46.352 45.326 1.026 RESID 51 (G): H 7.372 7.372 8.136 -0.764 RESID 52 (R): N 117.579 117.579 118.589 -1.010 RESID 52 (R): HA 4.314 4.314 4.427 -0.113 RESID 52 (R): C 175.886 175.886 175.453 0.433 RESID 52 (R): CA 57.894 57.894 55.908 1.986 RESID 52 (R): CB 33.246 33.246 31.011 2.235 RESID 52 (R): H 7.966 7.966 7.924 0.042 RESID 53 (I): N 120.155 120.155 117.464 2.691 RESID 53 (I): HA 4.236 4.236 4.198 0.038 RESID 53 (I): C 173.773 173.773 173.580 0.193 RESID 53 (I): CA 61.405 61.405 59.973 1.432 RESID 53 (I): CB 39.641 39.641 42.419 -2.779 RESID 53 (I): H 8.225 8.225 7.556 0.669 RESID 54 (H): N 123.751 123.751 118.555 5.196 RESID 54 (H): HA 4.790 4.790 4.913 -0.123 RESID 54 (H): C 173.696 173.696 174.108 -0.412 RESID 54 (H): CA 54.844 54.844 54.383 0.461 RESID 54 (H): CB 33.566 33.566 31.268 2.298 RESID 54 (H): H 9.061 9.061 7.984 1.077 RESID 55 (K): N 120.590 120.590 120.078 0.512 RESID 55 (K): HA 3.626 3.626 4.265 -0.639 RESID 55 (K): C 176.916 176.916 177.615 -0.699 RESID 55 (K): CA 58.304 58.304 57.273 1.031 RESID 55 (K): CB 32.421 32.421 32.632 -0.211 RESID 55 (K): H 8.670 8.670 8.485 0.185 RESID 56 (G): N 114.645 114.645 111.922 2.723 RESID 56 (G): C 174.438 174.438 174.714 -0.276 RESID 56 (G): CA 44.762 44.762 45.019 -0.257 RESID 56 (G): H 9.201 9.201 8.754 0.447 RESID 57 (D): N 121.982 121.982 123.792 -1.810 RESID 57 (D): HA 4.887 4.887 4.920 -0.033 RESID 57 (D): C 174.623 174.623 174.319 0.304 RESID 57 (D): CA 55.836 55.836 55.320 0.516 RESID 57 (D): CB 41.083 41.083 41.601 -0.518 RESID 57 (D): H 8.058 8.058 7.562 0.496 RESID 58 (R): N 123.240 123.240 120.139 3.101 RESID 58 (R): HA 4.615 4.615 4.844 -0.229 RESID 58 (R): C 175.573 175.573 174.567 1.006 RESID 58 (R): CA 54.521 54.521 54.697 -0.176 RESID 58 (R): CB 33.701 33.701 33.612 0.089 RESID 58 (R): H 9.078 9.078 8.313 0.765 RESID 59 (V): N 126.202 126.202 123.735 2.467 RESID 59 (V): HA 3.863 3.863 4.289 -0.426 RESID 59 (V): C 174.458 174.458 175.049 -0.591 RESID 59 (V): CA 62.203 62.203 62.336 -0.133 RESID 59 (V): CB 30.998 30.998 32.269 -1.270 RESID 59 (V): H 8.897 8.897 8.700 0.197 RESID 60 (L): N 127.163 127.163 126.460 0.703 RESID 60 (L): HA 4.296 4.296 4.398 -0.102 RESID 60 (L): C 178.289 178.289 176.341 1.948 RESID 60 (L): CA 56.054 56.054 55.689 0.365 RESID 60 (L): CB 42.612 42.612 42.996 -0.384 RESID 60 (L): H 9.213 9.213 8.437 0.776 RESID 61 (A): N 118.886 118.886 117.734 1.152 RESID 61 (A): HA 4.954 4.954 5.059 -0.105 RESID 61 (A): C 175.288 175.288 175.206 0.082 RESID 61 (A): CA 52.279 52.279 50.618 1.661 RESID 61 (A): CB 22.096 22.096 22.376 -0.280 RESID 61 (A): H 7.741 7.741 7.300 0.441 RESID 62 (V): N 119.929 119.929 119.584 0.345 RESID 62 (V): HA 4.450 4.450 4.379 0.071 RESID 62 (V): C 175.323 175.323 176.272 -0.949 RESID 62 (V): CA 60.418 60.418 60.874 -0.456 RESID 62 (V): CB 34.050 34.050 34.240 -0.190 RESID 62 (V): H 8.256 8.256 8.033 0.223 RESID 63 (N): N 128.933 128.933 127.288 1.645 RESID 63 (N): HA 4.545 4.545 4.423 0.122 RESID 63 (N): C 175.197 175.197 175.333 -0.136 RESID 63 (N): CA 54.168 54.168 54.238 -0.070 RESID 63 (N): CB 36.896 36.896 37.968 -1.072 RESID 63 (N): H 10.392 10.392 9.538 0.854 RESID 64 (G): N 103.413 103.413 102.068 1.345 RESID 64 (G): C 173.872 173.872 174.363 -0.491 RESID 64 (G): CA 45.171 45.171 45.277 -0.106 RESID 64 (G): H 9.085 9.085 8.638 0.447 RESID 65 (V): N 123.643 123.643 122.933 0.710 RESID 65 (V): HA 3.948 3.948 4.080 -0.132 RESID 65 (V): C 175.645 175.645 175.518 0.127 RESID 65 (V): CA 62.136 62.136 61.627 0.509 RESID 65 (V): CB 31.640 31.640 32.129 -0.489 RESID 65 (V): H 8.028 8.028 7.718 0.310 RESID 66 (S): N 120.923 120.923 122.895 -1.972 RESID 66 (S): HA 4.334 4.334 4.237 0.097 RESID 66 (S): C 176.388 176.388 174.236 2.152 RESID 66 (S): CA 58.342 58.342 59.431 -1.089 RESID 66 (S): CB 63.562 63.562 63.331 0.231 RESID 66 (S): H 8.647 8.647 8.737 -0.090 RESID 67 (L): N 125.116 125.116 128.198 -3.082 RESID 67 (L): HA 4.438 4.438 4.635 -0.197 RESID 67 (L): C 176.462 176.462 176.074 0.388 RESID 67 (L): CA 53.732 53.732 54.118 -0.386 RESID 67 (L): CB 40.890 40.890 43.193 -2.303 RESID 67 (L): H 8.292 8.292 8.585 -0.293 RESID 68 (E): N 123.552 123.552 119.292 4.260 RESID 68 (E): HA 4.035 4.035 4.056 -0.021 RESID 68 (E): C 177.767 177.767 176.855 0.912 RESID 68 (E): CA 58.571 58.571 57.768 0.803 RESID 68 (E): CB 29.052 29.052 29.047 0.005 RESID 68 (E): H 8.305 8.305 7.593 0.712 RESID 69 (G): N 115.496 115.496 112.174 3.322 RESID 69 (G): C 173.618 173.618 174.365 -0.747 RESID 69 (G): CA 45.396 45.396 44.907 0.489 RESID 69 (G): H 8.977 8.977 8.370 0.607 RESID 70 (A): N 121.999 121.999 124.724 -2.725 RESID 70 (A): HA 4.502 4.502 4.686 -0.184 RESID 70 (A): C 179.820 179.820 176.517 3.303 RESID 70 (A): CA 52.415 52.415 51.163 1.252 RESID 70 (A): CB 19.638 19.638 20.444 -0.806 RESID 70 (A): H 7.807 7.807 8.005 -0.198 RESID 71 (T): N 111.294 111.294 113.652 -2.358 RESID 71 (T): HA 4.515 4.515 4.410 0.105 RESID 71 (T): C 174.717 174.717 175.870 -1.153 RESID 71 (T): CA 60.692 60.692 60.631 0.061 RESID 71 (T): CB 71.274 71.274 70.580 0.694 RESID 71 (T): H 8.222 8.222 8.271 -0.049 RESID 72 (H): N 121.871 121.871 120.763 1.108 RESID 72 (H): HA 3.860 3.860 4.202 -0.342 RESID 72 (H): C 176.702 176.702 177.402 -0.700 RESID 72 (H): CA 61.983 61.983 61.011 0.972 RESID 72 (H): CB 30.047 30.047 30.149 -0.102 RESID 72 (H): H 9.217 9.217 8.864 0.353 RESID 73 (K): N 116.941 116.941 118.522 -1.581 RESID 73 (K): HA 3.824 3.824 4.062 -0.238 RESID 73 (K): C 178.288 178.288 179.010 -0.722 RESID 73 (K): CA 59.350 59.350 58.971 0.379 RESID 73 (K): CB 32.811 32.811 31.625 1.186 RESID 73 (K): H 8.429 8.429 8.383 0.046 RESID 74 (Q): N 116.915 116.915 118.606 -1.691 RESID 74 (Q): HA 3.869 3.869 3.958 -0.089 RESID 74 (Q): C 179.732 179.732 178.496 1.236 RESID 74 (Q): CA 58.599 58.599 58.846 -0.248 RESID 74 (Q): CB 28.351 28.351 28.561 -0.210 RESID 74 (Q): H 7.660 7.660 7.763 -0.103 RESID 75 (A): N 122.673 122.673 121.824 0.849 RESID 75 (A): HA 3.788 3.788 3.912 -0.124 RESID 75 (A): C 179.078 179.078 179.308 -0.230 RESID 75 (A): CA 55.566 55.566 55.591 -0.025 RESID 75 (A): CB 18.851 18.851 18.289 0.562 RESID 75 (A): H 8.379 8.379 8.395 -0.016 RESID 76 (V): N 112.831 112.831 115.359 -2.528 RESID 76 (V): HA 3.505 3.505 3.812 -0.307 RESID 76 (V): CA 65.895 65.895 65.035 0.860 RESID 76 (V): CB 30.691 30.691 31.073 -0.382 RESID 76 (V): H 8.239 8.239 7.522 0.717 RESID 77 (C): C 177.150 177.150 177.040 0.110 RESID 77 (C): CA 60.391 60.391 62.975 -2.584 RESID 77 (C): CB 35.782 35.782 25.454 10.328 RESID 78 (T): N 117.507 117.507 117.841 -0.334 RESID 78 (T): HA 3.858 3.858 3.916 -0.058 RESID 78 (T): C 176.460 176.460 176.372 0.088 RESID 78 (T): CA 67.123 67.123 66.824 0.299 RESID 78 (T): CB 68.123 68.123 68.696 -0.573 RESID 78 (T): H 8.015 8.015 8.308 -0.293 RESID 79 (L): N 119.666 119.666 121.528 -1.862 RESID 79 (L): HA 3.750 3.750 3.979 -0.229 RESID 79 (L): CA 58.190 58.190 57.831 0.359 RESID 79 (L): CB 42.072 42.072 41.431 0.641 RESID 79 (L): H 7.984 7.984 7.735 0.249 RESID 80 (R): HA 4.197 4.197 4.078 0.119 RESID 80 (R): C 177.750 177.750 178.894 -1.144 RESID 80 (R): CA 58.307 58.307 58.521 -0.214 RESID 80 (R): CB 30.092 30.092 29.602 0.490 RESID 81 (N): N 119.843 119.843 117.010 2.833 RESID 81 (N): HA 4.984 4.984 4.481 0.503 RESID 81 (N): C 174.819 174.819 175.814 -0.995 RESID 81 (N): CA 53.113 53.113 55.064 -1.951 RESID 81 (N): CB 37.668 37.668 38.765 -1.097 RESID 81 (N): H 7.648 7.648 8.421 -0.773 RESID 82 (T): N 109.907 109.907 110.950 -1.043 RESID 82 (T): HA 4.447 4.447 4.496 -0.049 RESID 82 (T): C 175.114 175.114 175.595 -0.481 RESID 82 (T): CA 59.944 59.944 61.928 -1.984 RESID 82 (T): CB 72.611 72.611 70.158 2.453 RESID 82 (T): H 7.668 7.668 7.397 0.271 RESID 83 (G): N 109.505 109.505 107.753 1.752 RESID 83 (G): C 173.467 173.467 174.986 -1.519 RESID 83 (G): CA 44.092 44.092 44.901 -0.809 RESID 83 (G): H 8.421 8.421 8.646 -0.225 RESID 84 (Q): N 117.276 117.276 118.948 -1.672 RESID 84 (Q): HA 3.963 3.963 4.164 -0.201 RESID 84 (Q): C 175.254 175.254 176.626 -1.372 RESID 84 (Q): CA 58.443 58.443 58.263 0.180 RESID 84 (Q): CB 28.973 28.973 29.109 -0.136 RESID 84 (Q): H 8.224 8.224 8.419 -0.195 RESID 85 (V): N 116.186 116.186 117.745 -1.559 RESID 85 (V): HA 4.654 4.654 4.354 0.300 RESID 85 (V): C 175.879 175.879 175.763 0.116 RESID 85 (V): CA 61.298 61.298 61.543 -0.245 RESID 85 (V): CB 33.130 33.130 32.953 0.177 RESID 85 (V): H 7.699 7.699 7.731 -0.032 RESID 86 (V): N 128.499 128.499 126.156 2.343 RESID 86 (V): HA 4.447 4.447 4.397 0.050 RESID 86 (V): C 173.365 173.365 174.212 -0.847 RESID 86 (V): CA 60.965 60.965 60.948 0.017 RESID 86 (V): CB 34.987 34.987 34.397 0.590 RESID 86 (V): H 9.043 9.043 8.988 0.055 RESID 87 (H): N 126.357 126.357 127.598 -1.241 RESID 87 (H): HA 4.996 4.996 5.115 -0.119 RESID 87 (H): C 174.387 174.387 174.094 0.293 RESID 87 (H): CA 55.802 55.802 55.119 0.683 RESID 87 (H): CB 31.179 31.179 31.017 0.162 RESID 87 (H): H 8.855 8.855 8.875 -0.020 RESID 88 (L): N 126.780 126.780 124.559 2.221 RESID 88 (L): HA 4.960 4.960 5.060 -0.100 RESID 88 (L): C 173.365 173.365 174.194 -0.829 RESID 88 (L): CA 53.494 53.494 53.127 0.367 RESID 88 (L): CB 45.187 45.187 43.696 1.491 RESID 88 (L): H 9.016 9.016 8.660 0.356 RESID 89 (L): N 124.435 124.435 123.923 0.512 RESID 89 (L): HA 4.721 4.721 4.510 0.211 RESID 89 (L): C 175.213 175.213 176.262 -1.049 RESID 89 (L): CA 53.661 53.661 54.545 -0.884 RESID 89 (L): CB 45.391 45.391 42.306 3.085 RESID 89 (L): H 7.965 7.965 8.098 -0.133 RESID 90 (L): N 127.444 127.444 120.712 6.732 RESID 90 (L): HA 5.283 5.283 5.052 0.231 RESID 90 (L): C 173.560 173.560 175.537 -1.977 RESID 90 (L): CA 54.088 54.088 52.035 2.053 RESID 90 (L): CB 45.956 45.956 43.494 2.462 RESID 90 (L): H 8.909 8.909 8.692 0.217 RESID 91 (E): N 118.954 118.954 119.686 -0.732 RESID 91 (E): HA 5.062 5.062 4.937 0.125 RESID 91 (E): C 176.652 176.652 175.741 0.911 RESID 91 (E): CA 53.787 53.787 54.023 -0.236 RESID 91 (E): CB 33.846 33.846 33.910 -0.064 RESID 91 (E): H 8.813 8.813 8.825 -0.012 RESID 92 (K): N 129.055 129.055 124.736 4.319 RESID 92 (K): HA 4.387 4.387 4.441 -0.054 RESID 92 (K): C 178.000 178.000 176.651 1.349 RESID 92 (K): CA 56.262 56.262 56.812 -0.549 RESID 92 (K): CB 32.071 32.071 32.650 -0.579 RESID 92 (K): H 9.362 9.362 8.221 1.141 RESID 93 (G): N 117.893 117.893 107.263 10.630 RESID 93 (G): C 173.147 173.147 173.268 -0.121 RESID 93 (G): CA 45.173 45.173 43.496 1.677 RESID 93 (G): H 9.698 9.698 8.381 1.317 RESID 94 (Q): N 116.797 116.797 117.454 -0.657 RESID 94 (Q): HA 4.262 4.262 4.040 0.222 RESID 94 (Q): C 175.942 175.942 174.627 1.315 RESID 94 (Q): CA 55.514 55.514 56.319 -0.805 RESID 94 (Q): CB 29.688 29.688 27.742 1.946 RESID 94 (Q): H 8.252 8.252 8.708 -0.456 RESID 95 (S): N 118.117 118.117 116.277 1.840 RESID 95 (S): HA 4.658 4.658 4.946 -0.288 RESID 95 (S): CA 56.588 56.588 55.702 0.887 RESID 95 (S): CB 63.194 63.194 64.447 -1.253 RESID 95 (S): H 8.377 8.377 8.250 0.127 RESID 96 (P): HA 4.477 4.477 4.489 -0.012 RESID 96 (P): C 176.291 176.291 175.945 0.346 RESID 96 (P): CA 63.511 63.511 63.138 0.373 RESID 96 (P): CB 31.953 31.953 31.336 0.617 N HA C CA CB H RESID 3 (K): 5.150 0.104 ----- -0.862 -0.762 0.673 RESID 4 (P): ----- -0.455 0.129 0.257 0.323 ----- RESID 5 (G): 0.783 ----- 0.319 0.249 ----- 0.240 RESID 6 (D): 0.665 -0.177 0.182 1.870 -1.012 0.378 RESID 7 (I): -0.600 0.704 1.148 0.021 0.524 0.073 RESID 8 (F): 1.437 0.016 -2.387 0.035 -0.293 0.876 RESID 9 (E): -2.181 0.839 0.544 -1.202 0.767 -0.026 RESID 10 (V): 2.429 -0.364 -0.375 1.386 0.935 0.519 RESID 11 (E): 3.876 -0.315 -0.121 0.525 -1.411 -0.431 RESID 12 (L): 3.724 -0.095 -0.699 -0.498 -0.496 0.331 RESID 13 (A): 1.047 0.788 0.407 -1.992 0.349 -0.014 RESID 14 (K): -5.456 -0.236 0.298 0.682 1.582 0.198 RESID 15 (N): 1.747 0.469 ----- -1.086 2.362 0.014 RESID 16 (D): ----- 0.019 -0.506 0.361 -0.326 ----- RESID 17 (N): -0.407 -0.025 0.486 -0.802 0.350 0.163 RESID 18 (S): -2.556 0.306 ----- -0.935 0.023 0.611 RESID 19 (L): ----- -0.581 0.197 1.929 0.268 ----- RESID 20 (G): -1.453 ----- 2.824 1.610 ----- 0.488 RESID 21 (I): -4.787 0.636 0.597 -1.038 3.074 0.082 RESID 22 (C): 4.172 ----- 3.341 -4.083 6.241 0.289 RESID 23 (V): -0.049 0.302 0.379 -0.712 -0.264 -0.530 RESID 24 (T): 1.565 -0.064 -1.598 -0.376 0.672 0.814 RESID 25 (G): -0.059 ----- 1.079 -0.375 ----- -0.457 RESID 26 (G): 0.562 ----- 1.693 -1.680 ----- -0.514 RESID 27 (V): -6.744 0.184 -1.089 1.264 1.117 -0.206 RESID 28 (N): 4.648 0.392 -0.156 -0.771 0.421 0.883 RESID 29 (T): -1.538 0.464 ----- -0.361 1.376 0.006 RESID 30 (S): -2.301 0.404 -0.108 -2.209 0.937 -0.096 RESID 31 (V): -0.341 0.127 -0.502 -0.554 -0.312 -0.097 RESID 32 (R): -2.331 -0.025 ----- -1.104 0.386 -0.326 RESID 33 (H): ----- -0.041 -0.821 0.234 -1.510 ----- RESID 34 (G): 3.794 ----- 0.478 1.177 ----- 0.348 RESID 35 (G): -2.770 ----- -2.972 1.341 ----- 0.079 RESID 36 (I): -0.790 0.027 -0.608 -2.660 -0.846 0.383 RESID 37 (Y): -4.432 0.506 0.247 -1.074 1.106 -0.258 RESID 38 (V): -1.204 -0.252 -0.471 1.064 0.716 0.296 RESID 39 (K): 4.212 0.253 -0.871 -1.587 1.476 1.394 RESID 40 (A): -0.777 -0.081 -0.074 -0.050 0.852 0.337 RESID 41 (V): -0.958 -0.042 0.016 0.265 -1.947 0.259 RESID 42 (I): 4.332 -0.432 ----- 1.631 1.094 -0.490 RESID 43 (P): ----- 0.018 0.777 1.576 -0.778 ----- RESID 44 (Q): 4.853 -0.106 -0.327 0.707 -1.442 0.852 RESID 45 (G): 1.005 ----- 0.479 0.911 ----- 0.617 RESID 46 (A): -2.970 0.066 1.688 -0.673 -0.066 0.103 RESID 47 (A): -2.480 0.155 0.942 -0.243 0.637 -0.374 RESID 48 (E): 4.966 -0.216 -0.948 1.236 0.475 0.754 RESID 49 (S): -0.745 -0.090 -0.760 0.332 -0.474 -0.398 RESID 50 (D): 0.644 -0.214 0.361 2.556 1.964 -0.392 RESID 51 (G): -4.618 ----- -0.307 1.026 ----- -0.764 RESID 52 (R): -1.010 -0.113 0.433 1.986 2.235 0.042 RESID 53 (I): 2.691 0.038 0.193 1.432 -2.779 0.669 RESID 54 (H): 5.196 -0.123 -0.412 0.461 2.298 1.077 RESID 55 (K): 0.512 -0.639 -0.699 1.031 -0.211 0.185 RESID 56 (G): 2.723 ----- -0.276 -0.257 ----- 0.447 RESID 57 (D): -1.810 -0.033 0.304 0.516 -0.518 0.496 RESID 58 (R): 3.101 -0.229 1.006 -0.176 0.089 0.765 RESID 59 (V): 2.467 -0.426 -0.591 -0.133 -1.270 0.197 RESID 60 (L): 0.703 -0.102 1.948 0.365 -0.384 0.776 RESID 61 (A): 1.152 -0.105 0.082 1.661 -0.280 0.441 RESID 62 (V): 0.345 0.071 -0.949 -0.456 -0.190 0.223 RESID 63 (N): 1.645 0.122 -0.136 -0.070 -1.072 0.854 RESID 64 (G): 1.345 ----- -0.491 -0.106 ----- 0.447 RESID 65 (V): 0.710 -0.132 0.127 0.509 -0.489 0.310 RESID 66 (S): -1.972 0.097 2.152 -1.089 0.231 -0.090 RESID 67 (L): -3.082 -0.197 0.388 -0.386 -2.303 -0.293 RESID 68 (E): 4.260 -0.021 0.912 0.803 0.005 0.712 RESID 69 (G): 3.322 ----- -0.747 0.489 ----- 0.607 RESID 70 (A): -2.725 -0.184 3.303 1.252 -0.806 -0.198 RESID 71 (T): -2.358 0.105 -1.153 0.061 0.694 -0.049 RESID 72 (H): 1.108 -0.342 -0.700 0.972 -0.102 0.353 RESID 73 (K): -1.581 -0.238 -0.722 0.379 1.186 0.046 RESID 74 (Q): -1.691 -0.089 1.236 -0.248 -0.210 -0.103 RESID 75 (A): 0.849 -0.124 -0.230 -0.025 0.562 -0.016 RESID 76 (V): -2.528 -0.307 ----- 0.860 -0.382 0.717 RESID 77 (C): ----- ----- 0.110 -2.584 10.328 ----- RESID 78 (T): -0.334 -0.058 0.088 0.299 -0.573 -0.293 RESID 79 (L): -1.862 -0.229 ----- 0.359 0.641 0.249 RESID 80 (R): ----- 0.119 -1.144 -0.214 0.490 ----- RESID 81 (N): 2.833 0.503 -0.995 -1.951 -1.097 -0.773 RESID 82 (T): -1.043 -0.049 -0.481 -1.984 2.453 0.271 RESID 83 (G): 1.752 ----- -1.519 -0.809 ----- -0.225 RESID 84 (Q): -1.672 -0.201 -1.372 0.180 -0.136 -0.195 RESID 85 (V): -1.559 0.300 0.116 -0.245 0.177 -0.032 RESID 86 (V): 2.343 0.050 -0.847 0.017 0.590 0.055 RESID 87 (H): -1.241 -0.119 0.293 0.683 0.162 -0.020 RESID 88 (L): 2.221 -0.100 -0.829 0.367 1.491 0.356 RESID 89 (L): 0.512 0.211 -1.049 -0.884 3.085 -0.133 RESID 90 (L): 6.732 0.231 -1.977 2.053 2.462 0.217 RESID 91 (E): -0.732 0.125 0.911 -0.236 -0.064 -0.012 RESID 92 (K): 4.319 -0.054 1.349 -0.549 -0.579 1.141 RESID 93 (G): 10.630 ----- -0.121 1.677 ----- 1.317 RESID 94 (Q): -0.657 0.222 1.315 -0.805 1.946 -0.456 RESID 95 (S): 1.840 -0.288 ----- 0.887 -1.253 0.127 RESID 96 (P): ----- -0.012 0.346 0.373 0.617 ----- DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 86 Average Difference: -0.471 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 106 Average Difference: -0.039 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 86 Average Difference: -0.026 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 95 Average Difference: -0.044 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.770 ppm Count: 82 Average Difference: -0.425 +/- 1.729 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 86 Average Difference: -0.196 +/- 0.459 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.378 0.096 RESID 2 (P): C 175.857 175.857 176.160 -0.303 RESID 2 (P): CA 62.843 62.843 62.311 0.532 RESID 2 (P): CB 32.268 32.268 32.275 -0.007 RESID 3 (K): N 124.698 124.698 120.363 4.335 RESID 3 (K): HA 4.590 4.590 4.588 0.002 RESID 3 (K): CA 53.618 53.618 54.007 -0.389 RESID 3 (K): CB 31.556 31.556 32.415 -0.859 RESID 3 (K): H 8.952 8.952 8.112 0.840 RESID 4 (P): HA 3.944 3.944 4.165 -0.221 RESID 4 (P): C 177.504 177.504 177.215 0.289 RESID 4 (P): CA 64.544 64.544 64.526 0.018 RESID 4 (P): CB 31.770 31.770 30.917 0.853 RESID 5 (G): N 113.728 113.728 114.133 -0.405 RESID 5 (G): C 174.146 174.146 174.100 0.046 RESID 5 (G): CA 45.033 45.033 44.812 0.221 RESID 5 (G): H 9.011 9.011 8.268 0.743 RESID 6 (D): N 121.776 121.776 121.172 0.604 RESID 6 (D): HA 4.670 4.670 4.739 -0.069 RESID 6 (D): C 175.673 175.673 175.778 -0.105 RESID 6 (D): CA 54.918 54.918 53.976 0.942 RESID 6 (D): CB 41.446 41.446 42.151 -0.705 RESID 6 (D): H 8.468 8.468 8.144 0.324 RESID 7 (I): N 121.570 121.570 123.469 -1.899 RESID 7 (I): HA 5.331 5.331 4.775 0.556 RESID 7 (I): C 176.824 176.824 175.709 1.115 RESID 7 (I): CA 59.601 59.601 60.669 -1.068 RESID 7 (I): CB 38.254 38.254 39.379 -1.125 RESID 7 (I): H 8.362 8.362 8.202 0.160 RESID 8 (F): N 125.816 125.816 125.023 0.793 RESID 8 (F): HA 5.072 5.072 4.977 0.095 RESID 8 (F): C 171.149 171.149 173.188 -2.039 RESID 8 (F): CA 55.529 55.529 54.927 0.602 RESID 8 (F): CB 41.312 41.312 41.109 0.203 RESID 8 (F): H 9.476 9.476 8.751 0.725 RESID 9 (E): N 118.961 118.961 120.806 -1.845 RESID 9 (E): HA 5.213 5.213 4.338 0.875 RESID 9 (E): C 175.995 175.995 175.778 0.217 RESID 9 (E): CA 53.989 53.989 55.184 -1.194 RESID 9 (E): CB 33.428 33.428 31.899 1.529 RESID 9 (E): H 8.490 8.490 8.480 0.010 RESID 10 (V): N 119.964 119.964 118.247 1.717 RESID 10 (V): HA 4.137 4.137 4.512 -0.375 RESID 10 (V): C 173.221 173.221 173.707 -0.486 RESID 10 (V): CA 61.091 61.091 59.832 1.259 RESID 10 (V): CB 36.766 36.766 35.770 0.996 RESID 10 (V): H 8.577 8.577 7.839 0.738 RESID 11 (E): N 126.219 126.219 121.873 4.346 RESID 11 (E): HA 4.955 4.955 5.138 -0.183 RESID 11 (E): C 174.538 174.538 175.457 -0.919 RESID 11 (E): CA 54.862 54.862 54.571 0.291 RESID 11 (E): CB 30.836 30.836 31.413 -0.577 RESID 11 (E): H 7.794 7.794 8.257 -0.463 RESID 12 (L): N 126.212 126.212 124.995 1.217 RESID 12 (L): HA 4.646 4.646 4.661 -0.015 RESID 12 (L): C 173.916 173.916 175.221 -1.305 RESID 12 (L): CA 53.137 53.137 54.292 -1.155 RESID 12 (L): CB 46.126 46.126 46.726 -0.600 RESID 12 (L): H 8.848 8.848 8.684 0.164 RESID 13 (A): N 126.357 126.357 125.175 1.182 RESID 13 (A): HA 5.095 5.095 4.494 0.601 RESID 13 (A): C 177.352 177.352 177.386 -0.034 RESID 13 (A): CA 49.920 49.920 50.971 -1.051 RESID 13 (A): CB 19.377 19.377 19.510 -0.133 RESID 13 (A): H 8.494 8.494 8.748 -0.254 RESID 14 (K): N 120.000 120.000 123.327 -3.327 RESID 14 (K): HA 3.752 3.752 4.090 -0.338 RESID 14 (K): C 176.313 176.313 176.181 0.132 RESID 14 (K): CA 57.762 57.762 57.251 0.511 RESID 14 (K): CB 34.469 34.469 32.861 1.608 RESID 14 (K): H 8.496 8.496 7.984 0.512 RESID 15 (N): N 117.473 117.473 116.202 1.271 RESID 15 (N): HA 4.917 4.917 4.475 0.442 RESID 15 (N): CA 52.487 52.487 53.559 -1.072 RESID 15 (N): CB 40.684 40.684 38.748 1.936 RESID 15 (N): H 8.079 8.079 7.986 0.093 RESID 16 (D): HA 4.259 4.259 4.303 -0.044 RESID 16 (D): C 175.515 175.515 175.466 0.049 RESID 16 (D): CA 55.520 55.520 54.965 0.555 RESID 16 (D): CB 39.303 39.303 39.560 -0.257 RESID 17 (N): N 110.160 110.160 113.079 -2.919 RESID 17 (N): HA 4.232 4.232 4.204 0.028 RESID 17 (N): C 174.550 174.550 173.642 0.908 RESID 17 (N): CA 54.349 54.349 54.841 -0.492 RESID 17 (N): CB 38.455 38.455 38.331 0.124 RESID 17 (N): H 8.959 8.959 8.647 0.312 RESID 18 (S): N 112.013 112.013 114.643 -2.630 RESID 18 (S): HA 4.976 4.976 4.520 0.456 RESID 18 (S): CA 56.519 56.519 58.088 -1.569 RESID 18 (S): CB 65.053 65.053 63.879 1.174 RESID 18 (S): H 7.892 7.892 7.509 0.383 RESID 19 (L): HA 4.256 4.256 4.631 -0.375 RESID 19 (L): C 176.996 176.996 175.948 1.048 RESID 19 (L): CA 55.945 55.945 54.811 1.134 RESID 19 (L): CB 43.178 43.178 45.242 -2.064 RESID 20 (G): N 105.651 105.651 114.136 -8.485 RESID 20 (G): C 176.218 176.218 173.097 3.121 RESID 20 (G): CA 46.868 46.868 45.188 1.680 RESID 20 (G): H 8.804 8.804 8.320 0.484 RESID 21 (I): N 115.348 115.348 119.854 -4.506 RESID 21 (I): HA 4.842 4.842 4.824 0.018 RESID 21 (I): C 175.987 175.987 175.945 0.042 RESID 21 (I): CA 59.795 59.795 58.961 0.834 RESID 21 (I): CB 42.334 42.334 39.035 3.299 RESID 21 (I): H 7.775 7.775 7.780 -0.005 RESID 22 (C): N 123.503 123.503 120.281 3.222 RESID 22 (C): C 176.187 176.187 174.286 1.901 RESID 22 (C): CA 53.779 53.779 58.254 -4.475 RESID 22 (C): CB 36.527 36.527 30.631 5.896 RESID 22 (C): H 8.533 8.533 8.406 0.127 RESID 23 (V): N 114.882 114.882 115.317 -0.435 RESID 23 (V): HA 5.448 5.448 5.244 0.204 RESID 23 (V): C 174.219 174.219 174.168 0.051 RESID 23 (V): CA 59.422 59.422 60.454 -1.032 RESID 23 (V): CB 35.094 35.094 35.564 -0.470 RESID 23 (V): H 7.720 7.720 8.395 -0.675 RESID 24 (T): N 115.462 115.462 114.085 1.377 RESID 24 (T): HA 4.691 4.691 4.573 0.118 RESID 24 (T): C 171.649 171.649 172.575 -0.926 RESID 24 (T): CA 59.560 59.560 60.803 -1.243 RESID 24 (T): CB 70.573 70.573 69.935 0.638 RESID 24 (T): H 9.175 9.175 8.537 0.638 RESID 25 (G): N 111.734 111.734 110.644 1.090 RESID 25 (G): C 174.216 174.216 173.290 0.926 RESID 25 (G): CA 44.664 44.664 44.564 0.100 RESID 25 (G): H 8.323 8.323 8.322 0.001 RESID 26 (G): N 107.524 107.524 107.872 -0.348 RESID 26 (G): C 176.306 176.306 174.428 1.878 RESID 26 (G): CA 43.770 43.770 45.295 -1.525 RESID 26 (G): H 7.541 7.541 7.832 -0.291 RESID 27 (V): N 116.903 116.903 122.580 -5.677 RESID 27 (V): HA 4.128 4.128 3.950 0.178 RESID 27 (V): C 175.716 175.716 176.530 -0.814 RESID 27 (V): CA 63.894 63.894 62.526 1.368 RESID 27 (V): CB 31.963 31.963 30.474 1.489 RESID 27 (V): H 8.055 8.055 8.369 -0.314 RESID 28 (N): N 117.840 117.840 112.050 5.790 RESID 28 (N): HA 4.803 4.803 4.443 0.360 RESID 28 (N): C 174.846 174.846 175.183 -0.337 RESID 28 (N): CA 53.480 53.480 53.946 -0.466 RESID 28 (N): CB 37.754 37.754 36.853 0.901 RESID 28 (N): H 8.779 8.779 8.342 0.437 RESID 29 (T): N 111.408 111.408 111.042 0.366 RESID 29 (T): HA 4.690 4.690 4.198 0.492 RESID 29 (T): CA 61.624 61.624 62.209 -0.585 RESID 29 (T): CB 70.939 70.939 68.992 1.948 RESID 29 (T): H 7.857 7.857 7.631 0.226 RESID 30 (S): N 113.816 113.816 114.576 -0.760 RESID 30 (S): HA 4.537 4.537 4.113 0.424 RESID 30 (S): C 174.867 174.867 175.079 -0.212 RESID 30 (S): CA 58.369 58.369 60.271 -1.902 RESID 30 (S): CB 63.547 63.547 62.692 0.855 RESID 30 (S): H 8.438 8.438 8.462 -0.024 RESID 31 (V): N 118.013 118.013 115.907 2.106 RESID 31 (V): HA 4.098 4.098 3.963 0.135 RESID 31 (V): C 176.528 176.528 176.469 0.059 RESID 31 (V): CA 62.070 62.070 61.401 0.669 RESID 31 (V): CB 32.507 32.507 32.138 0.369 RESID 31 (V): H 7.567 7.567 7.368 0.199 RESID 32 (R): N 124.719 124.719 126.992 -2.273 RESID 32 (R): HA 4.007 4.007 4.049 -0.042 RESID 32 (R): CA 58.009 58.009 58.642 -0.633 RESID 32 (R): CB 29.571 29.571 30.379 -0.808 RESID 32 (R): H 8.501 8.501 8.783 -0.282 RESID 33 (H): HA 4.577 4.577 4.563 0.014 RESID 33 (H): C 175.064 175.064 175.470 -0.406 RESID 33 (H): CA 56.814 56.814 56.350 0.464 RESID 33 (H): CB 29.091 29.091 30.192 -1.101 RESID 34 (G): N 109.357 109.357 107.896 1.461 RESID 34 (G): C 174.616 174.616 173.554 1.062 RESID 34 (G): CA 46.594 46.594 45.731 0.863 RESID 34 (G): H 8.469 8.469 7.591 0.878 RESID 35 (G): N 104.989 104.989 105.713 -0.724 RESID 35 (G): C 170.518 170.518 172.706 -2.188 RESID 35 (G): CA 44.641 44.641 43.772 0.869 RESID 35 (G): H 7.787 7.787 7.780 0.007 RESID 36 (I): N 119.808 119.808 120.689 -0.881 RESID 36 (I): HA 4.746 4.746 4.904 -0.158 RESID 36 (I): C 174.616 174.616 175.071 -0.455 RESID 36 (I): CA 56.955 56.955 59.851 -2.896 RESID 36 (I): CB 35.618 35.618 39.219 -3.601 RESID 36 (I): H 8.362 8.362 8.308 0.054 RESID 37 (Y): N 123.168 123.168 127.438 -4.270 RESID 37 (Y): HA 5.268 5.268 5.044 0.224 RESID 37 (Y): C 176.069 176.069 175.780 0.289 RESID 37 (Y): CA 55.959 55.959 54.947 1.012 RESID 37 (Y): CB 42.436 42.436 41.031 1.405 RESID 37 (Y): H 8.904 8.904 9.358 -0.454 RESID 38 (V): N 120.273 120.273 121.859 -1.586 RESID 38 (V): HA 3.799 3.799 4.135 -0.336 RESID 38 (V): C 175.886 175.886 176.519 -0.633 RESID 38 (V): CA 64.084 64.084 62.720 1.364 RESID 38 (V): CB 31.444 31.444 30.823 0.621 RESID 38 (V): H 9.230 9.230 9.159 0.071 RESID 39 (K): N 133.619 133.619 129.358 4.261 RESID 39 (K): HA 4.389 4.389 4.136 0.253 RESID 39 (K): C 174.763 174.763 175.586 -0.823 RESID 39 (K): CA 56.536 56.536 57.958 -1.422 RESID 39 (K): CB 34.539 34.539 33.044 1.495 RESID 39 (K): H 9.584 9.584 8.253 1.331 RESID 40 (A): N 117.459 117.459 117.613 -0.154 RESID 40 (A): HA 4.504 4.504 4.538 -0.034 RESID 40 (A): C 174.686 174.686 174.737 -0.051 RESID 40 (A): CA 51.897 51.897 51.914 -0.017 RESID 40 (A): CB 22.245 22.245 21.270 0.975 RESID 40 (A): H 7.584 7.584 7.248 0.336 RESID 41 (V): N 120.599 120.599 120.105 0.494 RESID 41 (V): HA 4.379 4.379 4.404 -0.025 RESID 41 (V): C 175.714 175.714 175.600 0.114 RESID 41 (V): CA 61.149 61.149 61.413 -0.264 RESID 41 (V): CB 32.506 32.506 34.646 -2.140 RESID 41 (V): H 8.747 8.747 8.484 0.263 RESID 42 (I): N 127.775 127.775 123.311 4.464 RESID 42 (I): HA 4.127 4.127 4.576 -0.449 RESID 42 (I): CA 58.826 58.826 57.549 1.277 RESID 42 (I): CB 38.216 38.216 36.940 1.276 RESID 42 (I): H 7.827 7.827 8.467 -0.640 RESID 43 (P): HA 4.475 4.475 4.478 -0.003 RESID 43 (P): C 177.234 177.234 176.477 0.757 RESID 43 (P): CA 64.177 64.177 62.525 1.652 RESID 43 (P): CB 31.801 31.801 32.581 -0.780 RESID 44 (Q): N 116.932 116.932 112.543 4.389 RESID 44 (Q): HA 3.848 3.848 3.975 -0.127 RESID 44 (Q): C 175.628 175.628 175.541 0.087 RESID 44 (Q): CA 58.141 58.141 57.302 0.839 RESID 44 (Q): CB 26.441 26.441 27.549 -1.107 RESID 44 (Q): H 9.388 9.388 8.553 0.835 RESID 45 (G): N 106.131 106.131 104.863 1.268 RESID 45 (G): C 174.404 174.404 174.058 0.346 RESID 45 (G): CA 44.658 44.658 43.533 1.125 RESID 45 (G): H 7.875 7.875 7.307 0.568 RESID 46 (A): N 121.011 121.011 123.286 -2.275 RESID 46 (A): HA 4.051 4.051 4.044 0.007 RESID 46 (A): C 180.673 180.673 178.934 1.739 RESID 46 (A): CA 55.045 55.045 55.522 -0.477 RESID 46 (A): CB 18.508 18.508 18.517 -0.009 RESID 46 (A): H 9.017 9.017 8.925 0.092 RESID 47 (A): N 118.848 118.848 121.578 -2.730 RESID 47 (A): HA 4.068 4.068 3.923 0.145 RESID 47 (A): C 180.699 180.699 179.754 0.945 RESID 47 (A): CA 54.917 54.917 55.140 -0.223 RESID 47 (A): CB 18.630 18.630 18.006 0.624 RESID 47 (A): H 7.754 7.754 8.130 -0.376 RESID 48 (E): N 124.400 124.400 119.095 5.305 RESID 48 (E): HA 3.823 3.823 4.063 -0.240 RESID 48 (E): C 178.174 178.174 178.892 -0.718 RESID 48 (E): CA 59.909 59.909 58.646 1.263 RESID 48 (E): CB 29.759 29.759 29.318 0.441 RESID 48 (E): H 9.317 9.317 8.592 0.725 RESID 49 (S): N 113.388 113.388 113.852 -0.464 RESID 49 (S): HA 4.100 4.100 4.217 -0.117 RESID 49 (S): C 175.693 175.693 176.455 -0.762 RESID 49 (S): CA 61.233 61.233 61.471 -0.238 RESID 49 (S): CB 62.780 62.780 63.182 -0.402 RESID 49 (S): H 8.115 8.115 8.238 -0.123 RESID 50 (D): N 120.047 120.047 119.717 0.330 RESID 50 (D): HA 4.378 4.378 4.582 -0.204 RESID 50 (D): C 177.650 177.650 177.504 0.146 RESID 50 (D): CA 57.214 57.214 54.890 2.324 RESID 50 (D): CB 44.241 44.241 41.698 2.543 RESID 50 (D): H 7.609 7.609 8.228 -0.619 RESID 51 (G): N 102.979 102.979 108.262 -5.283 RESID 51 (G): C 174.977 174.977 175.083 -0.106 RESID 51 (G): CA 46.352 46.352 45.529 0.823 RESID 51 (G): H 7.372 7.372 7.826 -0.454 RESID 52 (R): N 117.579 117.579 118.148 -0.569 RESID 52 (R): HA 4.314 4.314 4.538 -0.224 RESID 52 (R): C 175.886 175.886 175.853 0.033 RESID 52 (R): CA 57.894 57.894 55.807 2.087 RESID 52 (R): CB 33.246 33.246 30.649 2.597 RESID 52 (R): H 7.966 7.966 8.008 -0.042 RESID 53 (I): N 120.155 120.155 117.075 3.080 RESID 53 (I): HA 4.236 4.236 4.313 -0.077 RESID 53 (I): C 173.773 173.773 173.798 -0.025 RESID 53 (I): CA 61.405 61.405 60.418 0.987 RESID 53 (I): CB 39.641 39.641 41.923 -2.282 RESID 53 (I): H 8.225 8.225 7.444 0.781 RESID 54 (H): N 123.751 123.751 119.615 4.136 RESID 54 (H): HA 4.790 4.790 4.927 -0.137 RESID 54 (H): C 173.696 173.696 173.830 -0.134 RESID 54 (H): CA 54.844 54.844 54.050 0.794 RESID 54 (H): CB 33.566 33.566 32.050 1.516 RESID 54 (H): H 9.061 9.061 8.430 0.631 RESID 55 (K): N 120.590 120.590 121.410 -0.820 RESID 55 (K): HA 3.626 3.626 4.204 -0.578 RESID 55 (K): C 176.916 176.916 177.217 -0.301 RESID 55 (K): CA 58.304 58.304 57.547 0.757 RESID 55 (K): CB 32.421 32.421 32.512 -0.091 RESID 55 (K): H 8.670 8.670 8.587 0.083 RESID 56 (G): N 114.645 114.645 112.448 2.197 RESID 56 (G): C 174.438 174.438 174.601 -0.163 RESID 56 (G): CA 44.762 44.762 44.928 -0.166 RESID 56 (G): H 9.201 9.201 9.168 0.033 RESID 57 (D): N 121.982 121.982 124.522 -2.540 RESID 57 (D): HA 4.887 4.887 4.773 0.114 RESID 57 (D): C 174.623 174.623 175.144 -0.521 RESID 57 (D): CA 55.836 55.836 55.618 0.218 RESID 57 (D): CB 41.083 41.083 41.540 -0.457 RESID 57 (D): H 8.058 8.058 7.632 0.426 RESID 58 (R): N 123.240 123.240 118.820 4.420 RESID 58 (R): HA 4.615 4.615 4.629 -0.014 RESID 58 (R): C 175.573 175.573 175.642 -0.069 RESID 58 (R): CA 54.521 54.521 54.835 -0.314 RESID 58 (R): CB 33.701 33.701 32.760 0.941 RESID 58 (R): H 9.078 9.078 8.766 0.312 RESID 59 (V): N 126.202 126.202 122.439 3.763 RESID 59 (V): HA 3.863 3.863 4.264 -0.401 RESID 59 (V): C 174.458 174.458 175.455 -0.997 RESID 59 (V): CA 62.203 62.203 62.725 -0.522 RESID 59 (V): CB 30.998 30.998 31.663 -0.665 RESID 59 (V): H 8.897 8.897 8.888 0.009 RESID 60 (L): N 127.163 127.163 128.597 -1.434 RESID 60 (L): HA 4.296 4.296 4.258 0.038 RESID 60 (L): C 178.289 178.289 176.258 2.031 RESID 60 (L): CA 56.054 56.054 56.213 -0.159 RESID 60 (L): CB 42.612 42.612 42.767 -0.155 RESID 60 (L): H 9.213 9.213 8.611 0.602 RESID 61 (A): N 118.886 118.886 117.494 1.392 RESID 61 (A): HA 4.954 4.954 5.133 -0.179 RESID 61 (A): C 175.288 175.288 175.236 0.052 RESID 61 (A): CA 52.279 52.279 50.566 1.713 RESID 61 (A): CB 22.096 22.096 22.318 -0.222 RESID 61 (A): H 7.741 7.741 7.328 0.413 RESID 62 (V): N 119.929 119.929 120.507 -0.578 RESID 62 (V): HA 4.450 4.450 4.326 0.124 RESID 62 (V): C 175.323 175.323 176.263 -0.940 RESID 62 (V): CA 60.418 60.418 60.816 -0.398 RESID 62 (V): CB 34.050 34.050 33.354 0.696 RESID 62 (V): H 8.256 8.256 8.698 -0.442 RESID 63 (N): N 128.933 128.933 128.040 0.893 RESID 63 (N): HA 4.545 4.545 4.465 0.080 RESID 63 (N): C 175.197 175.197 175.302 -0.105 RESID 63 (N): CA 54.168 54.168 54.472 -0.304 RESID 63 (N): CB 36.896 36.896 38.085 -1.189 RESID 63 (N): H 10.392 10.392 9.381 1.011 RESID 64 (G): N 103.413 103.413 102.258 1.155 RESID 64 (G): C 173.872 173.872 174.488 -0.616 RESID 64 (G): CA 45.171 45.171 45.037 0.134 RESID 64 (G): H 9.085 9.085 8.490 0.595 RESID 65 (V): N 123.643 123.643 123.488 0.155 RESID 65 (V): HA 3.948 3.948 4.092 -0.144 RESID 65 (V): C 175.645 175.645 175.555 0.090 RESID 65 (V): CA 62.136 62.136 61.776 0.360 RESID 65 (V): CB 31.640 31.640 31.933 -0.293 RESID 65 (V): H 8.028 8.028 7.964 0.064 RESID 66 (S): N 120.923 120.923 123.401 -2.478 RESID 66 (S): HA 4.334 4.334 4.224 0.110 RESID 66 (S): C 176.388 176.388 174.362 2.026 RESID 66 (S): CA 58.342 58.342 59.402 -1.060 RESID 66 (S): CB 63.562 63.562 63.453 0.109 RESID 66 (S): H 8.647 8.647 8.741 -0.094 RESID 67 (L): N 125.116 125.116 128.035 -2.919 RESID 67 (L): HA 4.438 4.438 4.669 -0.231 RESID 67 (L): C 176.462 176.462 176.192 0.270 RESID 67 (L): CA 53.732 53.732 54.348 -0.616 RESID 67 (L): CB 40.890 40.890 43.001 -2.111 RESID 67 (L): H 8.292 8.292 8.943 -0.651 RESID 68 (E): N 123.552 123.552 119.912 3.640 RESID 68 (E): HA 4.035 4.035 4.320 -0.285 RESID 68 (E): C 177.767 177.767 177.127 0.640 RESID 68 (E): CA 58.571 58.571 58.170 0.401 RESID 68 (E): CB 29.052 29.052 29.190 -0.138 RESID 68 (E): H 8.305 8.305 7.507 0.798 RESID 69 (G): N 115.496 115.496 111.907 3.589 RESID 69 (G): C 173.618 173.618 174.390 -0.772 RESID 69 (G): CA 45.396 45.396 45.013 0.383 RESID 69 (G): H 8.977 8.977 8.999 -0.022 RESID 70 (A): N 121.999 121.999 124.250 -2.251 RESID 70 (A): HA 4.502 4.502 4.516 -0.014 RESID 70 (A): C 179.820 179.820 176.250 3.570 RESID 70 (A): CA 52.415 52.415 52.008 0.408 RESID 70 (A): CB 19.638 19.638 19.536 0.102 RESID 70 (A): H 7.807 7.807 8.152 -0.345 RESID 71 (T): N 111.294 111.294 113.948 -2.654 RESID 71 (T): HA 4.515 4.515 4.356 0.159 RESID 71 (T): C 174.717 174.717 175.966 -1.249 RESID 71 (T): CA 60.692 60.692 60.093 0.599 RESID 71 (T): CB 71.274 71.274 70.904 0.370 RESID 71 (T): H 8.222 8.222 8.002 0.220 RESID 72 (H): N 121.871 121.871 119.931 1.940 RESID 72 (H): HA 3.860 3.860 4.251 -0.391 RESID 72 (H): C 176.702 176.702 177.120 -0.418 RESID 72 (H): CA 61.983 61.983 59.998 1.985 RESID 72 (H): CB 30.047 30.047 28.818 1.229 RESID 72 (H): H 9.217 9.217 8.994 0.223 RESID 73 (K): N 116.941 116.941 119.510 -2.569 RESID 73 (K): HA 3.824 3.824 3.736 0.088 RESID 73 (K): C 178.288 178.288 179.261 -0.973 RESID 73 (K): CA 59.350 59.350 59.687 -0.337 RESID 73 (K): CB 32.811 32.811 31.931 0.880 RESID 73 (K): H 8.429 8.429 7.449 0.980 RESID 74 (Q): N 116.915 116.915 117.689 -0.774 RESID 74 (Q): HA 3.869 3.869 4.015 -0.146 RESID 74 (Q): C 179.732 179.732 178.567 1.165 RESID 74 (Q): CA 58.599 58.599 58.465 0.134 RESID 74 (Q): CB 28.351 28.351 28.163 0.188 RESID 74 (Q): H 7.660 7.660 7.646 0.014 RESID 75 (A): N 122.673 122.673 123.072 -0.399 RESID 75 (A): HA 3.788 3.788 3.999 -0.211 RESID 75 (A): C 179.078 179.078 179.782 -0.704 RESID 75 (A): CA 55.566 55.566 55.270 0.296 RESID 75 (A): CB 18.851 18.851 18.362 0.489 RESID 75 (A): H 8.379 8.379 8.452 -0.073 RESID 76 (V): N 112.831 112.831 117.916 -5.085 RESID 76 (V): HA 3.505 3.505 3.756 -0.251 RESID 76 (V): CA 65.895 65.895 66.654 -0.760 RESID 76 (V): CB 30.691 30.691 31.463 -0.772 RESID 76 (V): H 8.239 8.239 8.123 0.116 RESID 77 (C): C 177.150 177.150 177.190 -0.040 RESID 77 (C): CA 60.391 60.391 63.605 -3.214 RESID 77 (C): CB 35.782 35.782 25.463 10.319 RESID 78 (T): N 117.507 117.507 115.881 1.626 RESID 78 (T): HA 3.858 3.858 4.079 -0.221 RESID 78 (T): C 176.460 176.460 175.721 0.739 RESID 78 (T): CA 67.123 67.123 66.240 0.883 RESID 78 (T): CB 68.123 68.123 68.800 -0.677 RESID 78 (T): H 8.015 8.015 7.951 0.064 RESID 79 (L): N 119.666 119.666 120.221 -0.555 RESID 79 (L): HA 3.750 3.750 3.987 -0.237 RESID 79 (L): CA 58.190 58.190 57.531 0.659 RESID 79 (L): CB 42.072 42.072 42.171 -0.099 RESID 79 (L): H 7.984 7.984 7.709 0.275 RESID 80 (R): HA 4.197 4.197 4.035 0.162 RESID 80 (R): C 177.750 177.750 178.873 -1.123 RESID 80 (R): CA 58.307 58.307 58.937 -0.630 RESID 80 (R): CB 30.092 30.092 30.661 -0.569 RESID 81 (N): N 119.843 119.843 119.322 0.521 RESID 81 (N): HA 4.984 4.984 4.664 0.320 RESID 81 (N): C 174.819 174.819 175.148 -0.329 RESID 81 (N): CA 53.113 53.113 53.725 -0.612 RESID 81 (N): CB 37.668 37.668 37.062 0.606 RESID 81 (N): H 7.648 7.648 7.970 -0.322 RESID 82 (T): N 109.907 109.907 111.451 -1.544 RESID 82 (T): HA 4.447 4.447 4.704 -0.257 RESID 82 (T): C 175.114 175.114 175.022 0.092 RESID 82 (T): CA 59.944 59.944 60.759 -0.815 RESID 82 (T): CB 72.611 72.611 71.443 1.168 RESID 82 (T): H 7.668 7.668 7.821 -0.153 RESID 83 (G): N 109.505 109.505 107.098 2.407 RESID 83 (G): C 173.467 173.467 174.785 -1.318 RESID 83 (G): CA 44.092 44.092 44.298 -0.206 RESID 83 (G): H 8.421 8.421 8.616 -0.195 RESID 84 (Q): N 117.276 117.276 119.051 -1.775 RESID 84 (Q): HA 3.963 3.963 4.121 -0.158 RESID 84 (Q): C 175.254 175.254 176.614 -1.360 RESID 84 (Q): CA 58.443 58.443 58.368 0.075 RESID 84 (Q): CB 28.973 28.973 29.127 -0.154 RESID 84 (Q): H 8.224 8.224 8.541 -0.317 RESID 85 (V): N 116.186 116.186 117.048 -0.862 RESID 85 (V): HA 4.654 4.654 4.331 0.323 RESID 85 (V): C 175.879 175.879 175.912 -0.033 RESID 85 (V): CA 61.298 61.298 61.889 -0.591 RESID 85 (V): CB 33.130 33.130 32.787 0.343 RESID 85 (V): H 7.699 7.699 7.721 -0.022 RESID 86 (V): N 128.499 128.499 125.942 2.557 RESID 86 (V): HA 4.447 4.447 4.287 0.160 RESID 86 (V): C 173.365 173.365 174.643 -1.278 RESID 86 (V): CA 60.965 60.965 61.355 -0.390 RESID 86 (V): CB 34.987 34.987 33.385 1.602 RESID 86 (V): H 9.043 9.043 9.174 -0.131 RESID 87 (H): N 126.357 126.357 127.209 -0.852 RESID 87 (H): HA 4.996 4.996 5.179 -0.183 RESID 87 (H): C 174.387 174.387 174.172 0.215 RESID 87 (H): CA 55.802 55.802 54.666 1.136 RESID 87 (H): CB 31.179 31.179 31.141 0.038 RESID 87 (H): H 8.855 8.855 8.875 -0.020 RESID 88 (L): N 126.780 126.780 122.790 3.990 RESID 88 (L): HA 4.960 4.960 5.013 -0.053 RESID 88 (L): C 173.365 173.365 173.893 -0.528 RESID 88 (L): CA 53.494 53.494 53.744 -0.250 RESID 88 (L): CB 45.187 45.187 45.384 -0.197 RESID 88 (L): H 9.016 9.016 7.816 1.200 RESID 89 (L): N 124.435 124.435 122.499 1.936 RESID 89 (L): HA 4.721 4.721 4.717 0.004 RESID 89 (L): C 175.213 175.213 176.376 -1.163 RESID 89 (L): CA 53.661 53.661 54.328 -0.667 RESID 89 (L): CB 45.391 45.391 42.306 3.085 RESID 89 (L): H 7.965 7.965 8.049 -0.084 RESID 90 (L): N 127.444 127.444 121.224 6.220 RESID 90 (L): HA 5.283 5.283 5.187 0.096 RESID 90 (L): C 173.560 173.560 175.881 -2.321 RESID 90 (L): CA 54.088 54.088 51.950 2.138 RESID 90 (L): CB 45.956 45.956 43.182 2.774 RESID 90 (L): H 8.909 8.909 8.648 0.261 RESID 91 (E): N 118.954 118.954 120.229 -1.275 RESID 91 (E): HA 5.062 5.062 4.935 0.127 RESID 91 (E): C 176.652 176.652 175.887 0.765 RESID 91 (E): CA 53.787 53.787 54.169 -0.382 RESID 91 (E): CB 33.846 33.846 33.364 0.482 RESID 91 (E): H 8.813 8.813 8.739 0.074 RESID 92 (K): N 129.055 129.055 126.688 2.367 RESID 92 (K): HA 4.387 4.387 4.454 -0.067 RESID 92 (K): C 178.000 178.000 176.672 1.328 RESID 92 (K): CA 56.262 56.262 56.925 -0.663 RESID 92 (K): CB 32.071 32.071 32.390 -0.319 RESID 92 (K): H 9.362 9.362 8.770 0.592 RESID 93 (G): N 117.893 117.893 109.689 8.204 RESID 93 (G): C 173.147 173.147 174.074 -0.927 RESID 93 (G): CA 45.173 45.173 44.308 0.865 RESID 93 (G): H 9.698 9.698 9.438 0.260 RESID 94 (Q): N 116.797 116.797 120.549 -3.752 RESID 94 (Q): HA 4.262 4.262 4.181 0.081 RESID 94 (Q): C 175.942 175.942 175.195 0.747 RESID 94 (Q): CA 55.514 55.514 56.487 -0.973 RESID 94 (Q): CB 29.688 29.688 29.047 0.641 RESID 94 (Q): H 8.252 8.252 7.757 0.495 RESID 95 (S): N 118.117 118.117 119.777 -1.660 RESID 95 (S): HA 4.658 4.658 4.785 -0.127 RESID 95 (S): CA 56.588 56.588 55.301 1.287 RESID 95 (S): CB 63.194 63.194 64.026 -0.832 RESID 95 (S): H 8.377 8.377 8.407 -0.030 RESID 96 (P): HA 4.477 4.477 4.743 -0.266 RESID 96 (P): C 176.291 176.291 176.493 -0.202 RESID 96 (P): CA 63.511 63.511 62.945 0.566 RESID 96 (P): CB 31.953 31.953 32.222 -0.270 N HA C CA CB H RESID 3 (K): 4.335 0.002 ----- -0.389 -0.859 0.840 RESID 4 (P): ----- -0.221 0.289 0.018 0.853 ----- RESID 5 (G): -0.405 ----- 0.046 0.221 ----- 0.743 RESID 6 (D): 0.604 -0.069 -0.105 0.942 -0.705 0.324 RESID 7 (I): -1.899 0.556 1.115 -1.068 -1.125 0.160 RESID 8 (F): 0.793 0.095 -2.039 0.602 0.203 0.725 RESID 9 (E): -1.845 0.875 0.217 -1.194 1.529 0.010 RESID 10 (V): 1.717 -0.375 -0.486 1.259 0.996 0.738 RESID 11 (E): 4.346 -0.183 -0.919 0.291 -0.577 -0.463 RESID 12 (L): 1.217 -0.015 -1.305 -1.155 -0.600 0.164 RESID 13 (A): 1.182 0.601 -0.034 -1.051 -0.133 -0.254 RESID 14 (K): -3.327 -0.338 0.132 0.511 1.608 0.512 RESID 15 (N): 1.271 0.442 ----- -1.072 1.936 0.093 RESID 16 (D): ----- -0.044 0.049 0.555 -0.257 ----- RESID 17 (N): -2.919 0.028 0.908 -0.492 0.124 0.312 RESID 18 (S): -2.630 0.456 ----- -1.569 1.174 0.383 RESID 19 (L): ----- -0.375 1.048 1.134 -2.064 ----- RESID 20 (G): -8.485 ----- 3.121 1.680 ----- 0.484 RESID 21 (I): -4.506 0.018 0.042 0.834 3.299 -0.005 RESID 22 (C): 3.222 ----- 1.901 -4.475 5.896 0.127 RESID 23 (V): -0.435 0.204 0.051 -1.032 -0.470 -0.675 RESID 24 (T): 1.377 0.118 -0.926 -1.243 0.638 0.638 RESID 25 (G): 1.090 ----- 0.926 0.100 ----- 0.001 RESID 26 (G): -0.348 ----- 1.878 -1.525 ----- -0.291 RESID 27 (V): -5.677 0.178 -0.814 1.368 1.489 -0.314 RESID 28 (N): 5.790 0.360 -0.337 -0.466 0.901 0.437 RESID 29 (T): 0.366 0.492 ----- -0.585 1.948 0.226 RESID 30 (S): -0.760 0.424 -0.212 -1.902 0.855 -0.024 RESID 31 (V): 2.106 0.135 0.059 0.669 0.369 0.199 RESID 32 (R): -2.273 -0.042 ----- -0.633 -0.808 -0.282 RESID 33 (H): ----- 0.014 -0.406 0.464 -1.101 ----- RESID 34 (G): 1.461 ----- 1.062 0.863 ----- 0.878 RESID 35 (G): -0.724 ----- -2.188 0.869 ----- 0.007 RESID 36 (I): -0.881 -0.158 -0.455 -2.896 -3.601 0.054 RESID 37 (Y): -4.270 0.224 0.289 1.012 1.405 -0.454 RESID 38 (V): -1.586 -0.336 -0.633 1.364 0.621 0.071 RESID 39 (K): 4.261 0.253 -0.823 -1.422 1.495 1.331 RESID 40 (A): -0.154 -0.034 -0.051 -0.017 0.975 0.336 RESID 41 (V): 0.494 -0.025 0.114 -0.264 -2.140 0.263 RESID 42 (I): 4.464 -0.449 ----- 1.277 1.276 -0.640 RESID 43 (P): ----- -0.003 0.757 1.652 -0.780 ----- RESID 44 (Q): 4.389 -0.127 0.087 0.839 -1.107 0.835 RESID 45 (G): 1.268 ----- 0.346 1.125 ----- 0.568 RESID 46 (A): -2.275 0.007 1.739 -0.477 -0.009 0.092 RESID 47 (A): -2.730 0.145 0.945 -0.223 0.624 -0.376 RESID 48 (E): 5.305 -0.240 -0.718 1.263 0.441 0.725 RESID 49 (S): -0.464 -0.117 -0.762 -0.238 -0.402 -0.123 RESID 50 (D): 0.330 -0.204 0.146 2.324 2.543 -0.619 RESID 51 (G): -5.283 ----- -0.106 0.823 ----- -0.454 RESID 52 (R): -0.569 -0.224 0.033 2.087 2.597 -0.042 RESID 53 (I): 3.080 -0.077 -0.025 0.987 -2.282 0.781 RESID 54 (H): 4.136 -0.137 -0.134 0.794 1.516 0.631 RESID 55 (K): -0.820 -0.578 -0.301 0.757 -0.091 0.083 RESID 56 (G): 2.197 ----- -0.163 -0.166 ----- 0.033 RESID 57 (D): -2.540 0.114 -0.521 0.218 -0.457 0.426 RESID 58 (R): 4.420 -0.014 -0.069 -0.314 0.941 0.312 RESID 59 (V): 3.763 -0.401 -0.997 -0.522 -0.665 0.009 RESID 60 (L): -1.434 0.038 2.031 -0.159 -0.155 0.602 RESID 61 (A): 1.392 -0.179 0.052 1.713 -0.222 0.413 RESID 62 (V): -0.578 0.124 -0.940 -0.398 0.696 -0.442 RESID 63 (N): 0.893 0.080 -0.105 -0.304 -1.189 1.011 RESID 64 (G): 1.155 ----- -0.616 0.134 ----- 0.595 RESID 65 (V): 0.155 -0.144 0.090 0.360 -0.293 0.064 RESID 66 (S): -2.478 0.110 2.026 -1.060 0.109 -0.094 RESID 67 (L): -2.919 -0.231 0.270 -0.616 -2.111 -0.651 RESID 68 (E): 3.640 -0.285 0.640 0.401 -0.138 0.798 RESID 69 (G): 3.589 ----- -0.772 0.383 ----- -0.022 RESID 70 (A): -2.251 -0.014 3.570 0.408 0.102 -0.345 RESID 71 (T): -2.654 0.159 -1.249 0.599 0.370 0.220 RESID 72 (H): 1.940 -0.391 -0.418 1.985 1.229 0.223 RESID 73 (K): -2.569 0.088 -0.973 -0.337 0.880 0.980 RESID 74 (Q): -0.774 -0.146 1.165 0.134 0.188 0.014 RESID 75 (A): -0.399 -0.211 -0.704 0.296 0.489 -0.073 RESID 76 (V): -5.085 -0.251 ----- -0.760 -0.772 0.116 RESID 77 (C): ----- ----- -0.040 -3.214 10.319 ----- RESID 78 (T): 1.626 -0.221 0.739 0.883 -0.677 0.064 RESID 79 (L): -0.555 -0.237 ----- 0.659 -0.099 0.275 RESID 80 (R): ----- 0.162 -1.123 -0.630 -0.569 ----- RESID 81 (N): 0.521 0.320 -0.329 -0.612 0.606 -0.322 RESID 82 (T): -1.544 -0.257 0.092 -0.815 1.168 -0.153 RESID 83 (G): 2.407 ----- -1.318 -0.206 ----- -0.195 RESID 84 (Q): -1.775 -0.158 -1.360 0.075 -0.154 -0.317 RESID 85 (V): -0.862 0.323 -0.033 -0.591 0.343 -0.022 RESID 86 (V): 2.557 0.160 -1.278 -0.390 1.602 -0.131 RESID 87 (H): -0.852 -0.183 0.215 1.136 0.038 -0.020 RESID 88 (L): 3.990 -0.053 -0.528 -0.250 -0.197 1.200 RESID 89 (L): 1.936 0.004 -1.163 -0.667 3.085 -0.084 RESID 90 (L): 6.220 0.096 -2.321 2.138 2.774 0.261 RESID 91 (E): -1.275 0.127 0.765 -0.382 0.482 0.074 RESID 92 (K): 2.367 -0.067 1.328 -0.663 -0.319 0.592 RESID 93 (G): 8.204 ----- -0.927 0.865 ----- 0.260 RESID 94 (Q): -3.752 0.081 0.747 -0.973 0.641 0.495 RESID 95 (S): -1.660 -0.127 ----- 1.287 -0.832 -0.030 RESID 96 (P): ----- -0.266 -0.202 0.566 -0.270 ----- DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 86 Average Difference: -0.237 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 106 Average Difference: -0.035 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 86 Average Difference: 0.014 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 95 Average Difference: -0.042 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.798 ppm Count: 82 Average Difference: -0.429 +/- 1.757 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 86 Average Difference: -0.173 +/- 0.437 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.608 -0.134 RESID 2 (P): C 175.857 175.857 176.258 -0.401 RESID 2 (P): CA 62.843 62.843 62.173 0.670 RESID 2 (P): CB 32.268 32.268 32.897 -0.629 RESID 3 (K): N 124.698 124.698 120.903 3.795 RESID 3 (K): HA 4.590 4.590 4.697 -0.107 RESID 3 (K): CA 53.618 53.618 54.493 -0.875 RESID 3 (K): CB 31.556 31.556 32.339 -0.783 RESID 3 (K): H 8.952 8.952 8.408 0.544 RESID 4 (P): HA 3.944 3.944 4.136 -0.192 RESID 4 (P): C 177.504 177.504 177.644 -0.140 RESID 4 (P): CA 64.544 64.544 63.893 0.651 RESID 4 (P): CB 31.770 31.770 31.462 0.308 RESID 5 (G): N 113.728 113.728 114.456 -0.728 RESID 5 (G): C 174.146 174.146 174.099 0.047 RESID 5 (G): CA 45.033 45.033 44.937 0.096 RESID 5 (G): H 9.011 9.011 8.710 0.301 RESID 6 (D): N 121.776 121.776 120.295 1.481 RESID 6 (D): HA 4.670 4.670 4.951 -0.281 RESID 6 (D): C 175.673 175.673 175.389 0.284 RESID 6 (D): CA 54.918 54.918 51.976 2.942 RESID 6 (D): CB 41.446 41.446 42.790 -1.344 RESID 6 (D): H 8.468 8.468 7.954 0.514 RESID 7 (I): N 121.570 121.570 120.843 0.727 RESID 7 (I): HA 5.331 5.331 4.809 0.522 RESID 7 (I): C 176.824 176.824 175.611 1.213 RESID 7 (I): CA 59.601 59.601 59.522 0.079 RESID 7 (I): CB 38.254 38.254 38.270 -0.016 RESID 7 (I): H 8.362 8.362 8.296 0.066 RESID 8 (F): N 125.816 125.816 123.754 2.062 RESID 8 (F): HA 5.072 5.072 5.063 0.009 RESID 8 (F): C 171.149 171.149 173.467 -2.318 RESID 8 (F): CA 55.529 55.529 54.941 0.588 RESID 8 (F): CB 41.312 41.312 41.530 -0.218 RESID 8 (F): H 9.476 9.476 8.702 0.774 RESID 9 (E): N 118.961 118.961 120.343 -1.382 RESID 9 (E): HA 5.213 5.213 4.421 0.792 RESID 9 (E): C 175.995 175.995 175.957 0.038 RESID 9 (E): CA 53.989 53.989 55.031 -1.042 RESID 9 (E): CB 33.428 33.428 32.010 1.418 RESID 9 (E): H 8.490 8.490 8.501 -0.011 RESID 10 (V): N 119.964 119.964 117.813 2.151 RESID 10 (V): HA 4.137 4.137 4.507 -0.370 RESID 10 (V): C 173.221 173.221 173.288 -0.067 RESID 10 (V): CA 61.091 61.091 60.271 0.820 RESID 10 (V): CB 36.766 36.766 35.875 0.891 RESID 10 (V): H 8.577 8.577 7.735 0.842 RESID 11 (E): N 126.219 126.219 122.505 3.714 RESID 11 (E): HA 4.955 4.955 5.432 -0.477 RESID 11 (E): C 174.538 174.538 175.082 -0.544 RESID 11 (E): CA 54.862 54.862 54.222 0.640 RESID 11 (E): CB 30.836 30.836 31.810 -0.974 RESID 11 (E): H 7.794 7.794 8.269 -0.475 RESID 12 (L): N 126.212 126.212 125.808 0.404 RESID 12 (L): HA 4.646 4.646 4.768 -0.122 RESID 12 (L): C 173.916 173.916 174.844 -0.928 RESID 12 (L): CA 53.137 53.137 53.614 -0.477 RESID 12 (L): CB 46.126 46.126 46.720 -0.594 RESID 12 (L): H 8.848 8.848 9.089 -0.241 RESID 13 (A): N 126.357 126.357 126.389 -0.032 RESID 13 (A): HA 5.095 5.095 4.460 0.635 RESID 13 (A): C 177.352 177.352 176.820 0.532 RESID 13 (A): CA 49.920 49.920 51.791 -1.871 RESID 13 (A): CB 19.377 19.377 19.742 -0.365 RESID 13 (A): H 8.494 8.494 8.583 -0.089 RESID 14 (K): N 120.000 120.000 121.973 -1.973 RESID 14 (K): HA 3.752 3.752 4.095 -0.343 RESID 14 (K): C 176.313 176.313 176.130 0.183 RESID 14 (K): CA 57.762 57.762 57.619 0.143 RESID 14 (K): CB 34.469 34.469 33.072 1.397 RESID 14 (K): H 8.496 8.496 8.162 0.334 RESID 15 (N): N 117.473 117.473 116.462 1.011 RESID 15 (N): HA 4.917 4.917 4.504 0.413 RESID 15 (N): CA 52.487 52.487 53.283 -0.796 RESID 15 (N): CB 40.684 40.684 38.752 1.932 RESID 15 (N): H 8.079 8.079 8.269 -0.190 RESID 16 (D): HA 4.259 4.259 4.290 -0.031 RESID 16 (D): C 175.515 175.515 175.980 -0.465 RESID 16 (D): CA 55.520 55.520 55.415 0.105 RESID 16 (D): CB 39.303 39.303 39.521 -0.218 RESID 17 (N): N 110.160 110.160 111.678 -1.518 RESID 17 (N): HA 4.232 4.232 4.258 -0.026 RESID 17 (N): C 174.550 174.550 174.559 -0.009 RESID 17 (N): CA 54.349 54.349 55.002 -0.653 RESID 17 (N): CB 38.455 38.455 37.588 0.867 RESID 17 (N): H 8.959 8.959 8.754 0.205 RESID 18 (S): N 112.013 112.013 114.806 -2.793 RESID 18 (S): HA 4.976 4.976 4.559 0.417 RESID 18 (S): CA 56.519 56.519 58.241 -1.722 RESID 18 (S): CB 65.053 65.053 64.280 0.773 RESID 18 (S): H 7.892 7.892 7.359 0.533 RESID 19 (L): HA 4.256 4.256 4.761 -0.505 RESID 19 (L): C 176.996 176.996 176.055 0.941 RESID 19 (L): CA 55.945 55.945 54.640 1.305 RESID 19 (L): CB 43.178 43.178 43.647 -0.469 RESID 20 (G): N 105.651 105.651 106.024 -0.373 RESID 20 (G): C 176.218 176.218 173.146 3.072 RESID 20 (G): CA 46.868 46.868 44.960 1.908 RESID 20 (G): H 8.804 8.804 8.205 0.599 RESID 21 (I): N 115.348 115.348 119.862 -4.514 RESID 21 (I): HA 4.842 4.842 4.347 0.495 RESID 21 (I): C 175.987 175.987 175.789 0.198 RESID 21 (I): CA 59.795 59.795 59.348 0.447 RESID 21 (I): CB 42.334 42.334 38.477 3.857 RESID 21 (I): H 7.775 7.775 7.686 0.089 RESID 22 (C): N 123.503 123.503 119.415 4.088 RESID 22 (C): C 176.187 176.187 174.040 2.147 RESID 22 (C): CA 53.779 53.779 58.334 -4.555 RESID 22 (C): CB 36.527 36.527 31.523 5.004 RESID 22 (C): H 8.533 8.533 8.385 0.148 RESID 23 (V): N 114.882 114.882 115.348 -0.466 RESID 23 (V): HA 5.448 5.448 5.301 0.147 RESID 23 (V): C 174.219 174.219 174.189 0.030 RESID 23 (V): CA 59.422 59.422 60.521 -1.099 RESID 23 (V): CB 35.094 35.094 35.654 -0.560 RESID 23 (V): H 7.720 7.720 8.405 -0.685 RESID 24 (T): N 115.462 115.462 114.634 0.828 RESID 24 (T): HA 4.691 4.691 4.634 0.057 RESID 24 (T): C 171.649 171.649 173.664 -2.015 RESID 24 (T): CA 59.560 59.560 60.181 -0.621 RESID 24 (T): CB 70.573 70.573 69.625 0.948 RESID 24 (T): H 9.175 9.175 8.279 0.896 RESID 25 (G): N 111.734 111.734 110.218 1.516 RESID 25 (G): C 174.216 174.216 174.353 -0.137 RESID 25 (G): CA 44.664 44.664 44.848 -0.184 RESID 25 (G): H 8.323 8.323 8.506 -0.183 RESID 26 (G): N 107.524 107.524 110.426 -2.902 RESID 26 (G): C 176.306 176.306 175.108 1.198 RESID 26 (G): CA 43.770 43.770 45.747 -1.977 RESID 26 (G): H 7.541 7.541 8.350 -0.809 RESID 27 (V): N 116.903 116.903 122.686 -5.783 RESID 27 (V): HA 4.128 4.128 4.139 -0.011 RESID 27 (V): C 175.716 175.716 176.744 -1.028 RESID 27 (V): CA 63.894 63.894 62.878 1.016 RESID 27 (V): CB 31.963 31.963 30.953 1.010 RESID 27 (V): H 8.055 8.055 7.896 0.159 RESID 28 (N): N 117.840 117.840 112.701 5.139 RESID 28 (N): HA 4.803 4.803 4.389 0.414 RESID 28 (N): C 174.846 174.846 175.018 -0.172 RESID 28 (N): CA 53.480 53.480 54.214 -0.734 RESID 28 (N): CB 37.754 37.754 36.539 1.215 RESID 28 (N): H 8.779 8.779 8.434 0.345 RESID 29 (T): N 111.408 111.408 113.123 -1.715 RESID 29 (T): HA 4.690 4.690 4.223 0.467 RESID 29 (T): CA 61.624 61.624 62.215 -0.591 RESID 29 (T): CB 70.939 70.939 69.484 1.455 RESID 29 (T): H 7.857 7.857 7.837 0.020 RESID 30 (S): N 113.816 113.816 115.791 -1.975 RESID 30 (S): HA 4.537 4.537 4.105 0.432 RESID 30 (S): C 174.867 174.867 174.539 0.328 RESID 30 (S): CA 58.369 58.369 60.232 -1.863 RESID 30 (S): CB 63.547 63.547 63.046 0.501 RESID 30 (S): H 8.438 8.438 8.391 0.047 RESID 31 (V): N 118.013 118.013 115.401 2.612 RESID 31 (V): HA 4.098 4.098 3.919 0.179 RESID 31 (V): C 176.528 176.528 176.526 0.002 RESID 31 (V): CA 62.070 62.070 61.382 0.688 RESID 31 (V): CB 32.507 32.507 32.019 0.488 RESID 31 (V): H 7.567 7.567 7.294 0.273 RESID 32 (R): N 124.719 124.719 126.248 -1.529 RESID 32 (R): HA 4.007 4.007 4.098 -0.091 RESID 32 (R): CA 58.009 58.009 58.983 -0.974 RESID 32 (R): CB 29.571 29.571 30.353 -0.782 RESID 32 (R): H 8.501 8.501 8.682 -0.181 RESID 33 (H): HA 4.577 4.577 4.521 0.056 RESID 33 (H): C 175.064 175.064 175.545 -0.481 RESID 33 (H): CA 56.814 56.814 55.443 1.371 RESID 33 (H): CB 29.091 29.091 29.902 -0.811 RESID 34 (G): N 109.357 109.357 108.879 0.478 RESID 34 (G): C 174.616 174.616 172.985 1.631 RESID 34 (G): CA 46.594 46.594 45.832 0.762 RESID 34 (G): H 8.469 8.469 7.600 0.869 RESID 35 (G): N 104.989 104.989 106.007 -1.018 RESID 35 (G): C 170.518 170.518 173.116 -2.598 RESID 35 (G): CA 44.641 44.641 43.367 1.274 RESID 35 (G): H 7.787 7.787 7.652 0.135 RESID 36 (I): N 119.808 119.808 121.012 -1.204 RESID 36 (I): HA 4.746 4.746 5.079 -0.333 RESID 36 (I): C 174.616 174.616 175.190 -0.574 RESID 36 (I): CA 56.955 56.955 59.360 -2.405 RESID 36 (I): CB 35.618 35.618 38.371 -2.753 RESID 36 (I): H 8.362 8.362 7.846 0.516 RESID 37 (Y): N 123.168 123.168 126.715 -3.547 RESID 37 (Y): HA 5.268 5.268 4.959 0.309 RESID 37 (Y): C 176.069 176.069 175.798 0.271 RESID 37 (Y): CA 55.959 55.959 55.935 0.023 RESID 37 (Y): CB 42.436 42.436 41.034 1.402 RESID 37 (Y): H 8.904 8.904 9.252 -0.348 RESID 38 (V): N 120.273 120.273 121.893 -1.620 RESID 38 (V): HA 3.799 3.799 4.240 -0.441 RESID 38 (V): C 175.886 175.886 176.596 -0.710 RESID 38 (V): CA 64.084 64.084 62.773 1.311 RESID 38 (V): CB 31.444 31.444 30.850 0.594 RESID 38 (V): H 9.230 9.230 8.986 0.244 RESID 39 (K): N 133.619 133.619 130.418 3.201 RESID 39 (K): HA 4.389 4.389 4.148 0.241 RESID 39 (K): C 174.763 174.763 175.775 -1.012 RESID 39 (K): CA 56.536 56.536 57.803 -1.267 RESID 39 (K): CB 34.539 34.539 33.193 1.346 RESID 39 (K): H 9.584 9.584 8.490 1.094 RESID 40 (A): N 117.459 117.459 117.936 -0.477 RESID 40 (A): HA 4.504 4.504 4.478 0.026 RESID 40 (A): C 174.686 174.686 174.476 0.210 RESID 40 (A): CA 51.897 51.897 52.021 -0.124 RESID 40 (A): CB 22.245 22.245 21.574 0.671 RESID 40 (A): H 7.584 7.584 7.306 0.278 RESID 41 (V): N 120.599 120.599 118.920 1.679 RESID 41 (V): HA 4.379 4.379 4.401 -0.022 RESID 41 (V): C 175.714 175.714 175.790 -0.076 RESID 41 (V): CA 61.149 61.149 61.065 0.084 RESID 41 (V): CB 32.506 32.506 35.675 -3.170 RESID 41 (V): H 8.747 8.747 8.291 0.456 RESID 42 (I): N 127.775 127.775 123.157 4.618 RESID 42 (I): HA 4.127 4.127 4.594 -0.467 RESID 42 (I): CA 58.826 58.826 57.744 1.082 RESID 42 (I): CB 38.216 38.216 36.978 1.238 RESID 42 (I): H 7.827 7.827 8.313 -0.486 RESID 43 (P): HA 4.475 4.475 4.434 0.041 RESID 43 (P): C 177.234 177.234 176.758 0.476 RESID 43 (P): CA 64.177 64.177 62.419 1.758 RESID 43 (P): CB 31.801 31.801 32.648 -0.846 RESID 44 (Q): N 116.932 116.932 113.683 3.249 RESID 44 (Q): HA 3.848 3.848 3.975 -0.127 RESID 44 (Q): C 175.628 175.628 175.508 0.120 RESID 44 (Q): CA 58.141 58.141 57.310 0.831 RESID 44 (Q): CB 26.441 26.441 28.395 -1.954 RESID 44 (Q): H 9.388 9.388 8.590 0.798 RESID 45 (G): N 106.131 106.131 104.969 1.162 RESID 45 (G): C 174.404 174.404 173.487 0.917 RESID 45 (G): CA 44.658 44.658 43.837 0.821 RESID 45 (G): H 7.875 7.875 7.297 0.578 RESID 46 (A): N 121.011 121.011 123.013 -2.002 RESID 46 (A): HA 4.051 4.051 4.039 0.012 RESID 46 (A): C 180.673 180.673 178.991 1.682 RESID 46 (A): CA 55.045 55.045 55.591 -0.546 RESID 46 (A): CB 18.508 18.508 18.542 -0.034 RESID 46 (A): H 9.017 9.017 8.941 0.076 RESID 47 (A): N 118.848 118.848 121.389 -2.541 RESID 47 (A): HA 4.068 4.068 3.922 0.146 RESID 47 (A): C 180.699 180.699 179.774 0.925 RESID 47 (A): CA 54.917 54.917 55.195 -0.278 RESID 47 (A): CB 18.630 18.630 17.948 0.682 RESID 47 (A): H 7.754 7.754 8.218 -0.464 RESID 48 (E): N 124.400 124.400 119.267 5.133 RESID 48 (E): HA 3.823 3.823 4.070 -0.247 RESID 48 (E): C 178.174 178.174 179.006 -0.832 RESID 48 (E): CA 59.909 59.909 58.535 1.374 RESID 48 (E): CB 29.759 29.759 29.260 0.499 RESID 48 (E): H 9.317 9.317 8.573 0.744 RESID 49 (S): N 113.388 113.388 114.190 -0.802 RESID 49 (S): HA 4.100 4.100 4.209 -0.109 RESID 49 (S): C 175.693 175.693 176.552 -0.859 RESID 49 (S): CA 61.233 61.233 60.793 0.440 RESID 49 (S): CB 62.780 62.780 63.318 -0.538 RESID 49 (S): H 8.115 8.115 8.408 -0.293 RESID 50 (D): N 120.047 120.047 119.821 0.226 RESID 50 (D): HA 4.378 4.378 4.560 -0.182 RESID 50 (D): C 177.650 177.650 176.956 0.694 RESID 50 (D): CA 57.214 57.214 54.416 2.799 RESID 50 (D): CB 44.241 44.241 41.738 2.503 RESID 50 (D): H 7.609 7.609 8.245 -0.636 RESID 51 (G): N 102.979 102.979 106.429 -3.450 RESID 51 (G): C 174.977 174.977 175.610 -0.633 RESID 51 (G): CA 46.352 46.352 45.611 0.742 RESID 51 (G): H 7.372 7.372 7.848 -0.476 RESID 52 (R): N 117.579 117.579 118.253 -0.674 RESID 52 (R): HA 4.314 4.314 4.596 -0.282 RESID 52 (R): C 175.886 175.886 175.875 0.011 RESID 52 (R): CA 57.894 57.894 55.871 2.023 RESID 52 (R): CB 33.246 33.246 31.156 2.090 RESID 52 (R): H 7.966 7.966 8.149 -0.183 RESID 53 (I): N 120.155 120.155 117.316 2.839 RESID 53 (I): HA 4.236 4.236 4.295 -0.059 RESID 53 (I): C 173.773 173.773 173.536 0.237 RESID 53 (I): CA 61.405 61.405 60.077 1.328 RESID 53 (I): CB 39.641 39.641 41.316 -1.675 RESID 53 (I): H 8.225 8.225 7.301 0.924 RESID 54 (H): N 123.751 123.751 120.895 2.856 RESID 54 (H): HA 4.790 4.790 4.992 -0.202 RESID 54 (H): C 173.696 173.696 173.926 -0.230 RESID 54 (H): CA 54.844 54.844 54.587 0.257 RESID 54 (H): CB 33.566 33.566 32.037 1.529 RESID 54 (H): H 9.061 9.061 7.906 1.155 RESID 55 (K): N 120.590 120.590 121.697 -1.107 RESID 55 (K): HA 3.626 3.626 4.280 -0.654 RESID 55 (K): C 176.916 176.916 177.797 -0.881 RESID 55 (K): CA 58.304 58.304 57.564 0.740 RESID 55 (K): CB 32.421 32.421 32.462 -0.040 RESID 55 (K): H 8.670 8.670 8.820 -0.150 RESID 56 (G): N 114.645 114.645 112.228 2.417 RESID 56 (G): C 174.438 174.438 174.884 -0.446 RESID 56 (G): CA 44.762 44.762 44.968 -0.206 RESID 56 (G): H 9.201 9.201 8.953 0.248 RESID 57 (D): N 121.982 121.982 124.051 -2.069 RESID 57 (D): HA 4.887 4.887 4.573 0.314 RESID 57 (D): C 174.623 174.623 175.029 -0.406 RESID 57 (D): CA 55.836 55.836 55.459 0.377 RESID 57 (D): CB 41.083 41.083 41.198 -0.115 RESID 57 (D): H 8.058 8.058 7.548 0.510 RESID 58 (R): N 123.240 123.240 118.998 4.242 RESID 58 (R): HA 4.615 4.615 4.692 -0.077 RESID 58 (R): C 175.573 175.573 175.541 0.032 RESID 58 (R): CA 54.521 54.521 54.903 -0.382 RESID 58 (R): CB 33.701 33.701 32.451 1.250 RESID 58 (R): H 9.078 9.078 8.438 0.640 RESID 59 (V): N 126.202 126.202 123.120 3.082 RESID 59 (V): HA 3.863 3.863 4.269 -0.406 RESID 59 (V): C 174.458 174.458 175.393 -0.935 RESID 59 (V): CA 62.203 62.203 62.640 -0.437 RESID 59 (V): CB 30.998 30.998 31.753 -0.756 RESID 59 (V): H 8.897 8.897 8.839 0.058 RESID 60 (L): N 127.163 127.163 128.141 -0.978 RESID 60 (L): HA 4.296 4.296 4.374 -0.078 RESID 60 (L): C 178.289 178.289 176.323 1.966 RESID 60 (L): CA 56.054 56.054 55.993 0.061 RESID 60 (L): CB 42.612 42.612 42.950 -0.338 RESID 60 (L): H 9.213 9.213 8.195 1.018 RESID 61 (A): N 118.886 118.886 117.876 1.010 RESID 61 (A): HA 4.954 4.954 5.155 -0.201 RESID 61 (A): C 175.288 175.288 175.267 0.021 RESID 61 (A): CA 52.279 52.279 50.490 1.789 RESID 61 (A): CB 22.096 22.096 22.235 -0.139 RESID 61 (A): H 7.741 7.741 7.354 0.387 RESID 62 (V): N 119.929 119.929 120.590 -0.661 RESID 62 (V): HA 4.450 4.450 4.292 0.158 RESID 62 (V): C 175.323 175.323 176.164 -0.841 RESID 62 (V): CA 60.418 60.418 60.942 -0.524 RESID 62 (V): CB 34.050 34.050 33.978 0.072 RESID 62 (V): H 8.256 8.256 8.286 -0.030 RESID 63 (N): N 128.933 128.933 127.255 1.678 RESID 63 (N): HA 4.545 4.545 4.379 0.166 RESID 63 (N): C 175.197 175.197 175.336 -0.139 RESID 63 (N): CA 54.168 54.168 54.313 -0.145 RESID 63 (N): CB 36.896 36.896 38.027 -1.131 RESID 63 (N): H 10.392 10.392 9.276 1.116 RESID 64 (G): N 103.413 103.413 102.132 1.281 RESID 64 (G): C 173.872 173.872 174.404 -0.532 RESID 64 (G): CA 45.171 45.171 45.158 0.013 RESID 64 (G): H 9.085 9.085 8.582 0.503 RESID 65 (V): N 123.643 123.643 123.540 0.103 RESID 65 (V): HA 3.948 3.948 4.081 -0.133 RESID 65 (V): C 175.645 175.645 175.600 0.045 RESID 65 (V): CA 62.136 62.136 61.815 0.321 RESID 65 (V): CB 31.640 31.640 32.065 -0.425 RESID 65 (V): H 8.028 8.028 7.842 0.186 RESID 66 (S): N 120.923 120.923 124.180 -3.257 RESID 66 (S): HA 4.334 4.334 4.203 0.131 RESID 66 (S): C 176.388 176.388 173.862 2.526 RESID 66 (S): CA 58.342 58.342 59.832 -1.490 RESID 66 (S): CB 63.562 63.562 63.319 0.243 RESID 66 (S): H 8.647 8.647 8.762 -0.115 RESID 67 (L): N 125.116 125.116 126.634 -1.518 RESID 67 (L): HA 4.438 4.438 4.635 -0.197 RESID 67 (L): C 176.462 176.462 176.260 0.202 RESID 67 (L): CA 53.732 53.732 53.937 -0.205 RESID 67 (L): CB 40.890 40.890 42.778 -1.888 RESID 67 (L): H 8.292 8.292 8.932 -0.640 RESID 68 (E): N 123.552 123.552 119.918 3.634 RESID 68 (E): HA 4.035 4.035 3.958 0.077 RESID 68 (E): C 177.767 177.767 176.934 0.833 RESID 68 (E): CA 58.571 58.571 58.116 0.455 RESID 68 (E): CB 29.052 29.052 29.038 0.014 RESID 68 (E): H 8.305 8.305 7.639 0.666 RESID 69 (G): N 115.496 115.496 112.444 3.052 RESID 69 (G): C 173.618 173.618 174.199 -0.581 RESID 69 (G): CA 45.396 45.396 44.916 0.480 RESID 69 (G): H 8.977 8.977 8.442 0.535 RESID 70 (A): N 121.999 121.999 124.763 -2.764 RESID 70 (A): HA 4.502 4.502 4.814 -0.312 RESID 70 (A): C 179.820 179.820 176.914 2.906 RESID 70 (A): CA 52.415 52.415 51.188 1.226 RESID 70 (A): CB 19.638 19.638 20.244 -0.606 RESID 70 (A): H 7.807 7.807 7.928 -0.121 RESID 71 (T): N 111.294 111.294 113.212 -1.918 RESID 71 (T): HA 4.515 4.515 4.421 0.094 RESID 71 (T): C 174.717 174.717 176.307 -1.590 RESID 71 (T): CA 60.692 60.692 60.501 0.191 RESID 71 (T): CB 71.274 71.274 70.583 0.691 RESID 71 (T): H 8.222 8.222 8.261 -0.039 RESID 72 (H): N 121.871 121.871 118.781 3.090 RESID 72 (H): HA 3.860 3.860 4.238 -0.378 RESID 72 (H): C 176.702 176.702 177.168 -0.466 RESID 72 (H): CA 61.983 61.983 59.731 2.252 RESID 72 (H): CB 30.047 30.047 29.218 0.829 RESID 72 (H): H 9.217 9.217 8.669 0.548 RESID 73 (K): N 116.941 116.941 120.800 -3.859 RESID 73 (K): HA 3.824 3.824 3.967 -0.143 RESID 73 (K): C 178.288 178.288 178.960 -0.672 RESID 73 (K): CA 59.350 59.350 59.695 -0.345 RESID 73 (K): CB 32.811 32.811 32.059 0.752 RESID 73 (K): H 8.429 8.429 7.985 0.444 RESID 74 (Q): N 116.915 116.915 118.246 -1.331 RESID 74 (Q): HA 3.869 3.869 3.913 -0.044 RESID 74 (Q): C 179.732 179.732 178.596 1.136 RESID 74 (Q): CA 58.599 58.599 58.798 -0.199 RESID 74 (Q): CB 28.351 28.351 28.466 -0.115 RESID 74 (Q): H 7.660 7.660 7.727 -0.067 RESID 75 (A): N 122.673 122.673 122.971 -0.298 RESID 75 (A): HA 3.788 3.788 4.004 -0.216 RESID 75 (A): C 179.078 179.078 179.720 -0.642 RESID 75 (A): CA 55.566 55.566 55.314 0.252 RESID 75 (A): CB 18.851 18.851 18.237 0.614 RESID 75 (A): H 8.379 8.379 8.083 0.296 RESID 76 (V): N 112.831 112.831 118.078 -5.247 RESID 76 (V): HA 3.505 3.505 3.726 -0.221 RESID 76 (V): CA 65.895 65.895 66.668 -0.773 RESID 76 (V): CB 30.691 30.691 31.372 -0.681 RESID 76 (V): H 8.239 8.239 7.891 0.348 RESID 77 (C): C 177.150 177.150 177.614 -0.464 RESID 77 (C): CA 60.391 60.391 63.882 -3.491 RESID 77 (C): CB 35.782 35.782 25.546 10.236 RESID 78 (T): N 117.507 117.507 116.497 1.010 RESID 78 (T): HA 3.858 3.858 4.060 -0.202 RESID 78 (T): C 176.460 176.460 175.604 0.856 RESID 78 (T): CA 67.123 67.123 66.081 1.042 RESID 78 (T): CB 68.123 68.123 68.847 -0.723 RESID 78 (T): H 8.015 8.015 8.337 -0.322 RESID 79 (L): N 119.666 119.666 121.392 -1.726 RESID 79 (L): HA 3.750 3.750 4.081 -0.331 RESID 79 (L): CA 58.190 58.190 57.379 0.811 RESID 79 (L): CB 42.072 42.072 41.915 0.157 RESID 79 (L): H 7.984 7.984 8.007 -0.023 RESID 80 (R): HA 4.197 4.197 4.023 0.174 RESID 80 (R): C 177.750 177.750 178.373 -0.623 RESID 80 (R): CA 58.307 58.307 59.591 -1.284 RESID 80 (R): CB 30.092 30.092 30.367 -0.275 RESID 81 (N): N 119.843 119.843 118.687 1.156 RESID 81 (N): HA 4.984 4.984 4.663 0.321 RESID 81 (N): C 174.819 174.819 174.835 -0.016 RESID 81 (N): CA 53.113 53.113 53.123 -0.010 RESID 81 (N): CB 37.668 37.668 37.235 0.433 RESID 81 (N): H 7.648 7.648 7.883 -0.235 RESID 82 (T): N 109.907 109.907 113.834 -3.927 RESID 82 (T): HA 4.447 4.447 4.702 -0.255 RESID 82 (T): C 175.114 175.114 174.628 0.486 RESID 82 (T): CA 59.944 59.944 60.606 -0.662 RESID 82 (T): CB 72.611 72.611 71.333 1.278 RESID 82 (T): H 7.668 7.668 7.849 -0.181 RESID 83 (G): N 109.505 109.505 107.491 2.014 RESID 83 (G): C 173.467 173.467 175.011 -1.544 RESID 83 (G): CA 44.092 44.092 43.961 0.131 RESID 83 (G): H 8.421 8.421 8.430 -0.009 RESID 84 (Q): N 117.276 117.276 119.001 -1.725 RESID 84 (Q): HA 3.963 3.963 4.083 -0.120 RESID 84 (Q): C 175.254 175.254 176.372 -1.118 RESID 84 (Q): CA 58.443 58.443 58.365 0.077 RESID 84 (Q): CB 28.973 28.973 28.924 0.049 RESID 84 (Q): H 8.224 8.224 8.570 -0.346 RESID 85 (V): N 116.186 116.186 116.903 -0.717 RESID 85 (V): HA 4.654 4.654 4.194 0.460 RESID 85 (V): C 175.879 175.879 175.225 0.654 RESID 85 (V): CA 61.298 61.298 62.175 -0.877 RESID 85 (V): CB 33.130 33.130 33.174 -0.044 RESID 85 (V): H 7.699 7.699 7.696 0.003 RESID 86 (V): N 128.499 128.499 124.935 3.564 RESID 86 (V): HA 4.447 4.447 4.380 0.067 RESID 86 (V): C 173.365 173.365 174.475 -1.110 RESID 86 (V): CA 60.965 60.965 60.973 -0.008 RESID 86 (V): CB 34.987 34.987 33.355 1.631 RESID 86 (V): H 9.043 9.043 9.048 -0.005 RESID 87 (H): N 126.357 126.357 127.581 -1.224 RESID 87 (H): HA 4.996 4.996 5.372 -0.376 RESID 87 (H): C 174.387 174.387 173.808 0.579 RESID 87 (H): CA 55.802 55.802 54.580 1.222 RESID 87 (H): CB 31.179 31.179 31.426 -0.247 RESID 87 (H): H 8.855 8.855 8.785 0.070 RESID 88 (L): N 126.780 126.780 123.176 3.604 RESID 88 (L): HA 4.960 4.960 4.903 0.057 RESID 88 (L): C 173.365 173.365 173.846 -0.481 RESID 88 (L): CA 53.494 53.494 53.726 -0.232 RESID 88 (L): CB 45.187 45.187 44.952 0.235 RESID 88 (L): H 9.016 9.016 7.861 1.155 RESID 89 (L): N 124.435 124.435 122.486 1.949 RESID 89 (L): HA 4.721 4.721 4.597 0.124 RESID 89 (L): C 175.213 175.213 176.305 -1.092 RESID 89 (L): CA 53.661 53.661 54.355 -0.694 RESID 89 (L): CB 45.391 45.391 42.127 3.264 RESID 89 (L): H 7.965 7.965 7.975 -0.010 RESID 90 (L): N 127.444 127.444 121.466 5.978 RESID 90 (L): HA 5.283 5.283 4.992 0.291 RESID 90 (L): C 173.560 173.560 175.763 -2.203 RESID 90 (L): CA 54.088 54.088 51.988 2.100 RESID 90 (L): CB 45.956 45.956 42.876 3.080 RESID 90 (L): H 8.909 8.909 8.693 0.216 RESID 91 (E): N 118.954 118.954 120.668 -1.714 RESID 91 (E): HA 5.062 5.062 4.973 0.089 RESID 91 (E): C 176.652 176.652 175.175 1.477 RESID 91 (E): CA 53.787 53.787 54.039 -0.252 RESID 91 (E): CB 33.846 33.846 33.384 0.462 RESID 91 (E): H 8.813 8.813 8.894 -0.081 RESID 92 (K): N 129.055 129.055 128.386 0.669 RESID 92 (K): HA 4.387 4.387 4.565 -0.178 RESID 92 (K): C 178.000 178.000 176.012 1.988 RESID 92 (K): CA 56.262 56.262 57.314 -1.052 RESID 92 (K): CB 32.071 32.071 33.447 -1.376 RESID 92 (K): H 9.362 9.362 8.605 0.757 RESID 93 (G): N 117.893 117.893 113.656 4.237 RESID 93 (G): C 173.147 173.147 174.573 -1.426 RESID 93 (G): CA 45.173 45.173 44.195 0.978 RESID 93 (G): H 9.698 9.698 9.394 0.304 RESID 94 (Q): N 116.797 116.797 119.004 -2.207 RESID 94 (Q): HA 4.262 4.262 4.220 0.042 RESID 94 (Q): C 175.942 175.942 176.591 -0.649 RESID 94 (Q): CA 55.514 55.514 56.937 -1.423 RESID 94 (Q): CB 29.688 29.688 28.731 0.957 RESID 94 (Q): H 8.252 8.252 8.740 -0.488 RESID 95 (S): N 118.117 118.117 117.711 0.406 RESID 95 (S): HA 4.658 4.658 4.570 0.088 RESID 95 (S): CA 56.588 56.588 57.151 -0.563 RESID 95 (S): CB 63.194 63.194 63.180 0.014 RESID 95 (S): H 8.377 8.377 8.043 0.334 RESID 96 (P): HA 4.477 4.477 4.471 0.006 RESID 96 (P): C 176.291 176.291 176.157 0.134 RESID 96 (P): CA 63.511 63.511 62.646 0.865 RESID 96 (P): CB 31.953 31.953 32.314 -0.361 N HA C CA CB H RESID 3 (K): 3.795 -0.107 ----- -0.875 -0.783 0.544 RESID 4 (P): ----- -0.192 -0.140 0.651 0.308 ----- RESID 5 (G): -0.728 ----- 0.047 0.096 ----- 0.301 RESID 6 (D): 1.481 -0.281 0.284 2.942 -1.344 0.514 RESID 7 (I): 0.727 0.522 1.213 0.079 -0.016 0.066 RESID 8 (F): 2.062 0.009 -2.318 0.588 -0.218 0.774 RESID 9 (E): -1.382 0.792 0.038 -1.042 1.418 -0.011 RESID 10 (V): 2.151 -0.370 -0.067 0.820 0.891 0.842 RESID 11 (E): 3.714 -0.477 -0.544 0.640 -0.974 -0.475 RESID 12 (L): 0.404 -0.122 -0.928 -0.477 -0.594 -0.241 RESID 13 (A): -0.032 0.635 0.532 -1.871 -0.365 -0.089 RESID 14 (K): -1.973 -0.343 0.183 0.143 1.397 0.334 RESID 15 (N): 1.011 0.413 ----- -0.796 1.932 -0.190 RESID 16 (D): ----- -0.031 -0.465 0.105 -0.218 ----- RESID 17 (N): -1.518 -0.026 -0.009 -0.653 0.867 0.205 RESID 18 (S): -2.793 0.417 ----- -1.722 0.773 0.533 RESID 19 (L): ----- -0.505 0.941 1.305 -0.469 ----- RESID 20 (G): -0.373 ----- 3.072 1.908 ----- 0.599 RESID 21 (I): -4.514 0.495 0.198 0.447 3.857 0.089 RESID 22 (C): 4.088 ----- 2.147 -4.555 5.004 0.148 RESID 23 (V): -0.466 0.147 0.030 -1.099 -0.560 -0.685 RESID 24 (T): 0.828 0.057 -2.015 -0.621 0.948 0.896 RESID 25 (G): 1.516 ----- -0.137 -0.184 ----- -0.183 RESID 26 (G): -2.902 ----- 1.198 -1.977 ----- -0.809 RESID 27 (V): -5.783 -0.011 -1.028 1.016 1.010 0.159 RESID 28 (N): 5.139 0.414 -0.172 -0.734 1.215 0.345 RESID 29 (T): -1.715 0.467 ----- -0.591 1.455 0.020 RESID 30 (S): -1.975 0.432 0.328 -1.863 0.501 0.047 RESID 31 (V): 2.612 0.179 0.002 0.688 0.488 0.273 RESID 32 (R): -1.529 -0.091 ----- -0.974 -0.782 -0.181 RESID 33 (H): ----- 0.056 -0.481 1.371 -0.811 ----- RESID 34 (G): 0.478 ----- 1.631 0.762 ----- 0.869 RESID 35 (G): -1.018 ----- -2.598 1.274 ----- 0.135 RESID 36 (I): -1.204 -0.333 -0.574 -2.405 -2.753 0.516 RESID 37 (Y): -3.547 0.309 0.271 0.023 1.402 -0.348 RESID 38 (V): -1.620 -0.441 -0.710 1.311 0.594 0.244 RESID 39 (K): 3.201 0.241 -1.012 -1.267 1.346 1.094 RESID 40 (A): -0.477 0.026 0.210 -0.124 0.671 0.278 RESID 41 (V): 1.679 -0.022 -0.076 0.084 -3.170 0.456 RESID 42 (I): 4.618 -0.467 ----- 1.082 1.238 -0.486 RESID 43 (P): ----- 0.041 0.476 1.758 -0.846 ----- RESID 44 (Q): 3.249 -0.127 0.120 0.831 -1.954 0.798 RESID 45 (G): 1.162 ----- 0.917 0.821 ----- 0.578 RESID 46 (A): -2.002 0.012 1.682 -0.546 -0.034 0.076 RESID 47 (A): -2.541 0.146 0.925 -0.278 0.682 -0.464 RESID 48 (E): 5.133 -0.247 -0.832 1.374 0.499 0.744 RESID 49 (S): -0.802 -0.109 -0.859 0.440 -0.538 -0.293 RESID 50 (D): 0.226 -0.182 0.694 2.799 2.503 -0.636 RESID 51 (G): -3.450 ----- -0.633 0.742 ----- -0.476 RESID 52 (R): -0.674 -0.282 0.011 2.023 2.090 -0.183 RESID 53 (I): 2.839 -0.059 0.237 1.328 -1.675 0.924 RESID 54 (H): 2.856 -0.202 -0.230 0.257 1.529 1.155 RESID 55 (K): -1.107 -0.654 -0.881 0.740 -0.040 -0.150 RESID 56 (G): 2.417 ----- -0.446 -0.206 ----- 0.248 RESID 57 (D): -2.069 0.314 -0.406 0.377 -0.115 0.510 RESID 58 (R): 4.242 -0.077 0.032 -0.382 1.250 0.640 RESID 59 (V): 3.082 -0.406 -0.935 -0.437 -0.756 0.058 RESID 60 (L): -0.978 -0.078 1.966 0.061 -0.338 1.018 RESID 61 (A): 1.010 -0.201 0.021 1.789 -0.139 0.387 RESID 62 (V): -0.661 0.158 -0.841 -0.524 0.072 -0.030 RESID 63 (N): 1.678 0.166 -0.139 -0.145 -1.131 1.116 RESID 64 (G): 1.281 ----- -0.532 0.013 ----- 0.503 RESID 65 (V): 0.103 -0.133 0.045 0.321 -0.425 0.186 RESID 66 (S): -3.257 0.131 2.526 -1.490 0.243 -0.115 RESID 67 (L): -1.518 -0.197 0.202 -0.205 -1.888 -0.640 RESID 68 (E): 3.634 0.077 0.833 0.455 0.014 0.666 RESID 69 (G): 3.052 ----- -0.581 0.480 ----- 0.535 RESID 70 (A): -2.764 -0.312 2.906 1.226 -0.606 -0.121 RESID 71 (T): -1.918 0.094 -1.590 0.191 0.691 -0.039 RESID 72 (H): 3.090 -0.378 -0.466 2.252 0.829 0.548 RESID 73 (K): -3.859 -0.143 -0.672 -0.345 0.752 0.444 RESID 74 (Q): -1.331 -0.044 1.136 -0.199 -0.115 -0.067 RESID 75 (A): -0.298 -0.216 -0.642 0.252 0.614 0.296 RESID 76 (V): -5.247 -0.221 ----- -0.773 -0.681 0.348 RESID 77 (C): ----- ----- -0.464 -3.491 10.236 ----- RESID 78 (T): 1.010 -0.202 0.856 1.042 -0.723 -0.322 RESID 79 (L): -1.726 -0.331 ----- 0.811 0.157 -0.023 RESID 80 (R): ----- 0.174 -0.623 -1.284 -0.275 ----- RESID 81 (N): 1.156 0.321 -0.016 -0.010 0.433 -0.235 RESID 82 (T): -3.927 -0.255 0.486 -0.662 1.278 -0.181 RESID 83 (G): 2.014 ----- -1.544 0.131 ----- -0.009 RESID 84 (Q): -1.725 -0.120 -1.118 0.077 0.049 -0.346 RESID 85 (V): -0.717 0.460 0.654 -0.877 -0.044 0.003 RESID 86 (V): 3.564 0.067 -1.110 -0.008 1.631 -0.005 RESID 87 (H): -1.224 -0.376 0.579 1.222 -0.247 0.070 RESID 88 (L): 3.604 0.057 -0.481 -0.232 0.235 1.155 RESID 89 (L): 1.949 0.124 -1.092 -0.694 3.264 -0.010 RESID 90 (L): 5.978 0.291 -2.203 2.100 3.080 0.216 RESID 91 (E): -1.714 0.089 1.477 -0.252 0.462 -0.081 RESID 92 (K): 0.669 -0.178 1.988 -1.052 -1.376 0.757 RESID 93 (G): 4.237 ----- -1.426 0.978 ----- 0.304 RESID 94 (Q): -2.207 0.042 -0.649 -1.423 0.957 -0.488 RESID 95 (S): 0.406 0.088 ----- -0.563 0.014 0.334 RESID 96 (P): ----- 0.006 0.134 0.865 -0.361 ----- DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 86 Average Difference: -0.231 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 106 Average Difference: -0.033 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 86 Average Difference: 0.022 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 95 Average Difference: -0.062 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 82 Average Difference: -0.401 +/- 1.712 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 86 Average Difference: -0.189 +/- 0.459 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.550 -0.076 RESID 2 (P): C 175.857 175.857 175.968 -0.111 RESID 2 (P): CA 62.843 62.843 62.491 0.352 RESID 2 (P): CB 32.268 32.268 32.856 -0.588 RESID 3 (K): N 124.698 124.698 119.139 5.559 RESID 3 (K): HA 4.590 4.590 4.617 -0.027 RESID 3 (K): CA 53.618 53.618 54.029 -0.411 RESID 3 (K): CB 31.556 31.556 32.646 -1.090 RESID 3 (K): H 8.952 8.952 8.239 0.713 RESID 4 (P): HA 3.944 3.944 4.136 -0.192 RESID 4 (P): C 177.504 177.504 177.401 0.103 RESID 4 (P): CA 64.544 64.544 63.950 0.594 RESID 4 (P): CB 31.770 31.770 31.608 0.162 RESID 5 (G): N 113.728 113.728 112.864 0.864 RESID 5 (G): C 174.146 174.146 174.162 -0.016 RESID 5 (G): CA 45.033 45.033 44.859 0.174 RESID 5 (G): H 9.011 9.011 8.238 0.773 RESID 6 (D): N 121.776 121.776 121.784 -0.008 RESID 6 (D): HA 4.670 4.670 4.752 -0.082 RESID 6 (D): C 175.673 175.673 175.680 -0.007 RESID 6 (D): CA 54.918 54.918 53.913 1.005 RESID 6 (D): CB 41.446 41.446 41.943 -0.497 RESID 6 (D): H 8.468 8.468 7.856 0.612 RESID 7 (I): N 121.570 121.570 123.398 -1.828 RESID 7 (I): HA 5.331 5.331 4.858 0.473 RESID 7 (I): C 176.824 176.824 176.070 0.754 RESID 7 (I): CA 59.601 59.601 59.536 0.065 RESID 7 (I): CB 38.254 38.254 37.807 0.447 RESID 7 (I): H 8.362 8.362 8.326 0.036 RESID 8 (F): N 125.816 125.816 125.234 0.582 RESID 8 (F): HA 5.072 5.072 5.054 0.018 RESID 8 (F): C 171.149 171.149 173.389 -2.240 RESID 8 (F): CA 55.529 55.529 55.461 0.068 RESID 8 (F): CB 41.312 41.312 41.297 0.015 RESID 8 (F): H 9.476 9.476 8.727 0.749 RESID 9 (E): N 118.961 118.961 120.721 -1.760 RESID 9 (E): HA 5.213 5.213 4.321 0.892 RESID 9 (E): C 175.995 175.995 175.823 0.172 RESID 9 (E): CA 53.989 53.989 55.165 -1.176 RESID 9 (E): CB 33.428 33.428 31.973 1.455 RESID 9 (E): H 8.490 8.490 8.490 -0.000 RESID 10 (V): N 119.964 119.964 118.117 1.847 RESID 10 (V): HA 4.137 4.137 4.627 -0.490 RESID 10 (V): C 173.221 173.221 173.999 -0.778 RESID 10 (V): CA 61.091 61.091 59.964 1.127 RESID 10 (V): CB 36.766 36.766 35.812 0.954 RESID 10 (V): H 8.577 8.577 8.046 0.531 RESID 11 (E): N 126.219 126.219 122.330 3.889 RESID 11 (E): HA 4.955 4.955 5.309 -0.354 RESID 11 (E): C 174.538 174.538 175.627 -1.089 RESID 11 (E): CA 54.862 54.862 54.767 0.096 RESID 11 (E): CB 30.836 30.836 31.167 -0.331 RESID 11 (E): H 7.794 7.794 8.393 -0.599 RESID 12 (L): N 126.212 126.212 125.444 0.768 RESID 12 (L): HA 4.646 4.646 4.700 -0.054 RESID 12 (L): C 173.916 173.916 175.497 -1.581 RESID 12 (L): CA 53.137 53.137 54.040 -0.903 RESID 12 (L): CB 46.126 46.126 46.736 -0.610 RESID 12 (L): H 8.848 8.848 8.845 0.003 RESID 13 (A): N 126.357 126.357 125.812 0.545 RESID 13 (A): HA 5.095 5.095 4.411 0.684 RESID 13 (A): C 177.352 177.352 177.651 -0.299 RESID 13 (A): CA 49.920 49.920 51.348 -1.428 RESID 13 (A): CB 19.377 19.377 19.360 0.017 RESID 13 (A): H 8.494 8.494 8.494 -0.000 RESID 14 (K): N 120.000 120.000 122.872 -2.872 RESID 14 (K): HA 3.752 3.752 4.083 -0.331 RESID 14 (K): C 176.313 176.313 176.096 0.217 RESID 14 (K): CA 57.762 57.762 57.210 0.552 RESID 14 (K): CB 34.469 34.469 32.930 1.539 RESID 14 (K): H 8.496 8.496 8.133 0.363 RESID 15 (N): N 117.473 117.473 116.659 0.814 RESID 15 (N): HA 4.917 4.917 4.465 0.452 RESID 15 (N): CA 52.487 52.487 53.457 -0.970 RESID 15 (N): CB 40.684 40.684 38.372 2.312 RESID 15 (N): H 8.079 8.079 8.391 -0.312 RESID 16 (D): HA 4.259 4.259 4.338 -0.079 RESID 16 (D): C 175.515 175.515 176.171 -0.656 RESID 16 (D): CA 55.520 55.520 55.257 0.263 RESID 16 (D): CB 39.303 39.303 40.421 -1.118 RESID 17 (N): N 110.160 110.160 112.599 -2.439 RESID 17 (N): HA 4.232 4.232 4.188 0.044 RESID 17 (N): C 174.550 174.550 173.995 0.555 RESID 17 (N): CA 54.349 54.349 55.142 -0.793 RESID 17 (N): CB 38.455 38.455 38.419 0.036 RESID 17 (N): H 8.959 8.959 8.726 0.233 RESID 18 (S): N 112.013 112.013 114.482 -2.469 RESID 18 (S): HA 4.976 4.976 4.573 0.403 RESID 18 (S): CA 56.519 56.519 57.992 -1.473 RESID 18 (S): CB 65.053 65.053 63.844 1.208 RESID 18 (S): H 7.892 7.892 7.358 0.534 RESID 19 (L): HA 4.256 4.256 4.552 -0.296 RESID 19 (L): C 176.996 176.996 175.889 1.107 RESID 19 (L): CA 55.945 55.945 54.442 1.503 RESID 19 (L): CB 43.178 43.178 45.710 -2.532 RESID 20 (G): N 105.651 105.651 113.087 -7.436 RESID 20 (G): C 176.218 176.218 173.326 2.892 RESID 20 (G): CA 46.868 46.868 45.056 1.812 RESID 20 (G): H 8.804 8.804 8.262 0.542 RESID 21 (I): N 115.348 115.348 120.005 -4.657 RESID 21 (I): HA 4.842 4.842 4.913 -0.071 RESID 21 (I): C 175.987 175.987 175.644 0.343 RESID 21 (I): CA 59.795 59.795 58.663 1.132 RESID 21 (I): CB 42.334 42.334 38.948 3.386 RESID 21 (I): H 7.775 7.775 7.641 0.134 RESID 22 (C): N 123.503 123.503 120.815 2.688 RESID 22 (C): C 176.187 176.187 173.768 2.419 RESID 22 (C): CA 53.779 53.779 57.600 -3.821 RESID 22 (C): CB 36.527 36.527 29.537 6.990 RESID 22 (C): H 8.533 8.533 8.565 -0.032 RESID 23 (V): N 114.882 114.882 119.862 -4.980 RESID 23 (V): HA 5.448 5.448 5.317 0.131 RESID 23 (V): C 174.219 174.219 173.818 0.401 RESID 23 (V): CA 59.422 59.422 60.346 -0.924 RESID 23 (V): CB 35.094 35.094 35.675 -0.581 RESID 23 (V): H 7.720 7.720 8.410 -0.690 RESID 24 (T): N 115.462 115.462 113.552 1.910 RESID 24 (T): HA 4.691 4.691 4.406 0.285 RESID 24 (T): C 171.649 171.649 173.206 -1.557 RESID 24 (T): CA 59.560 59.560 60.459 -0.899 RESID 24 (T): CB 70.573 70.573 70.111 0.462 RESID 24 (T): H 9.175 9.175 8.320 0.855 RESID 25 (G): N 111.734 111.734 111.038 0.696 RESID 25 (G): C 174.216 174.216 173.769 0.447 RESID 25 (G): CA 44.664 44.664 45.181 -0.517 RESID 25 (G): H 8.323 8.323 8.467 -0.144 RESID 26 (G): N 107.524 107.524 107.770 -0.246 RESID 26 (G): C 176.306 176.306 174.975 1.331 RESID 26 (G): CA 43.770 43.770 45.619 -1.849 RESID 26 (G): H 7.541 7.541 8.002 -0.461 RESID 27 (V): N 116.903 116.903 123.103 -6.200 RESID 27 (V): HA 4.128 4.128 4.011 0.117 RESID 27 (V): C 175.716 175.716 176.685 -0.969 RESID 27 (V): CA 63.894 63.894 63.316 0.578 RESID 27 (V): CB 31.963 31.963 30.949 1.014 RESID 27 (V): H 8.055 8.055 7.996 0.059 RESID 28 (N): N 117.840 117.840 113.117 4.723 RESID 28 (N): HA 4.803 4.803 4.495 0.308 RESID 28 (N): C 174.846 174.846 174.993 -0.147 RESID 28 (N): CA 53.480 53.480 53.989 -0.509 RESID 28 (N): CB 37.754 37.754 37.713 0.041 RESID 28 (N): H 8.779 8.779 8.427 0.352 RESID 29 (T): N 111.408 111.408 111.710 -0.302 RESID 29 (T): HA 4.690 4.690 4.210 0.480 RESID 29 (T): CA 61.624 61.624 62.367 -0.744 RESID 29 (T): CB 70.939 70.939 69.046 1.893 RESID 29 (T): H 7.857 7.857 7.526 0.331 RESID 30 (S): N 113.816 113.816 114.326 -0.510 RESID 30 (S): HA 4.537 4.537 4.069 0.468 RESID 30 (S): C 174.867 174.867 174.935 -0.068 RESID 30 (S): CA 58.369 58.369 60.230 -1.861 RESID 30 (S): CB 63.547 63.547 62.614 0.933 RESID 30 (S): H 8.438 8.438 8.545 -0.107 RESID 31 (V): N 118.013 118.013 116.464 1.549 RESID 31 (V): HA 4.098 4.098 3.748 0.350 RESID 31 (V): C 176.528 176.528 176.598 -0.070 RESID 31 (V): CA 62.070 62.070 62.093 -0.023 RESID 31 (V): CB 32.507 32.507 32.421 0.086 RESID 31 (V): H 7.567 7.567 7.431 0.136 RESID 32 (R): N 124.719 124.719 126.386 -1.667 RESID 32 (R): HA 4.007 4.007 4.026 -0.019 RESID 32 (R): CA 58.009 58.009 58.487 -0.478 RESID 32 (R): CB 29.571 29.571 29.921 -0.350 RESID 32 (R): H 8.501 8.501 8.502 -0.001 RESID 33 (H): HA 4.577 4.577 4.665 -0.088 RESID 33 (H): C 175.064 175.064 175.216 -0.152 RESID 33 (H): CA 56.814 56.814 55.033 1.781 RESID 33 (H): CB 29.091 29.091 29.586 -0.495 RESID 34 (G): N 109.357 109.357 108.246 1.111 RESID 34 (G): C 174.616 174.616 173.591 1.025 RESID 34 (G): CA 46.594 46.594 45.968 0.626 RESID 34 (G): H 8.469 8.469 7.996 0.473 RESID 35 (G): N 104.989 104.989 105.939 -0.950 RESID 35 (G): C 170.518 170.518 173.126 -2.608 RESID 35 (G): CA 44.641 44.641 43.635 1.006 RESID 35 (G): H 7.787 7.787 7.762 0.025 RESID 36 (I): N 119.808 119.808 121.236 -1.428 RESID 36 (I): HA 4.746 4.746 4.928 -0.182 RESID 36 (I): C 174.616 174.616 175.127 -0.511 RESID 36 (I): CA 56.955 56.955 59.882 -2.927 RESID 36 (I): CB 35.618 35.618 37.722 -2.104 RESID 36 (I): H 8.362 8.362 8.192 0.170 RESID 37 (Y): N 123.168 123.168 127.460 -4.292 RESID 37 (Y): HA 5.268 5.268 4.840 0.428 RESID 37 (Y): C 176.069 176.069 175.559 0.510 RESID 37 (Y): CA 55.959 55.959 56.188 -0.229 RESID 37 (Y): CB 42.436 42.436 41.364 1.072 RESID 37 (Y): H 8.904 8.904 9.375 -0.471 RESID 38 (V): N 120.273 120.273 121.623 -1.350 RESID 38 (V): HA 3.799 3.799 4.283 -0.484 RESID 38 (V): C 175.886 175.886 176.650 -0.764 RESID 38 (V): CA 64.084 64.084 62.702 1.382 RESID 38 (V): CB 31.444 31.444 30.988 0.456 RESID 38 (V): H 9.230 9.230 8.958 0.272 RESID 39 (K): N 133.619 133.619 129.108 4.511 RESID 39 (K): HA 4.389 4.389 4.129 0.260 RESID 39 (K): C 174.763 174.763 175.511 -0.748 RESID 39 (K): CA 56.536 56.536 57.911 -1.375 RESID 39 (K): CB 34.539 34.539 32.982 1.557 RESID 39 (K): H 9.584 9.584 8.256 1.328 RESID 40 (A): N 117.459 117.459 117.887 -0.428 RESID 40 (A): HA 4.504 4.504 4.502 0.002 RESID 40 (A): C 174.686 174.686 174.359 0.327 RESID 40 (A): CA 51.897 51.897 51.607 0.290 RESID 40 (A): CB 22.245 22.245 21.378 0.868 RESID 40 (A): H 7.584 7.584 7.262 0.322 RESID 41 (V): N 120.599 120.599 121.138 -0.539 RESID 41 (V): HA 4.379 4.379 4.322 0.057 RESID 41 (V): C 175.714 175.714 175.415 0.299 RESID 41 (V): CA 61.149 61.149 61.137 0.012 RESID 41 (V): CB 32.506 32.506 33.329 -0.823 RESID 41 (V): H 8.747 8.747 8.250 0.497 RESID 42 (I): N 127.775 127.775 125.961 1.814 RESID 42 (I): HA 4.127 4.127 4.555 -0.428 RESID 42 (I): CA 58.826 58.826 57.773 1.053 RESID 42 (I): CB 38.216 38.216 38.140 0.076 RESID 42 (I): H 7.827 7.827 8.340 -0.513 RESID 43 (P): HA 4.475 4.475 4.691 -0.216 RESID 43 (P): C 177.234 177.234 176.536 0.698 RESID 43 (P): CA 64.177 64.177 62.699 1.478 RESID 43 (P): CB 31.801 31.801 32.658 -0.857 RESID 44 (Q): N 116.932 116.932 117.415 -0.483 RESID 44 (Q): HA 3.848 3.848 3.918 -0.070 RESID 44 (Q): C 175.628 175.628 174.402 1.226 RESID 44 (Q): CA 58.141 58.141 56.466 1.675 RESID 44 (Q): CB 26.441 26.441 27.672 -1.231 RESID 44 (Q): H 9.388 9.388 9.024 0.364 RESID 45 (G): N 106.131 106.131 104.042 2.089 RESID 45 (G): C 174.404 174.404 172.740 1.664 RESID 45 (G): CA 44.658 44.658 45.131 -0.473 RESID 45 (G): H 7.875 7.875 7.631 0.244 RESID 46 (A): N 121.011 121.011 122.866 -1.855 RESID 46 (A): HA 4.051 4.051 4.152 -0.101 RESID 46 (A): C 180.673 180.673 179.058 1.615 RESID 46 (A): CA 55.045 55.045 55.180 -0.135 RESID 46 (A): CB 18.508 18.508 18.755 -0.247 RESID 46 (A): H 9.017 9.017 8.899 0.118 RESID 47 (A): N 118.848 118.848 121.629 -2.781 RESID 47 (A): HA 4.068 4.068 3.901 0.167 RESID 47 (A): C 180.699 180.699 179.590 1.109 RESID 47 (A): CA 54.917 54.917 55.143 -0.226 RESID 47 (A): CB 18.630 18.630 18.003 0.627 RESID 47 (A): H 7.754 7.754 8.191 -0.437 RESID 48 (E): N 124.400 124.400 119.427 4.973 RESID 48 (E): HA 3.823 3.823 3.975 -0.152 RESID 48 (E): C 178.174 178.174 178.760 -0.586 RESID 48 (E): CA 59.909 59.909 59.059 0.850 RESID 48 (E): CB 29.759 29.759 29.517 0.242 RESID 48 (E): H 9.317 9.317 8.623 0.694 RESID 49 (S): N 113.388 113.388 114.017 -0.629 RESID 49 (S): HA 4.100 4.100 4.212 -0.112 RESID 49 (S): C 175.693 175.693 176.550 -0.857 RESID 49 (S): CA 61.233 61.233 60.661 0.572 RESID 49 (S): CB 62.780 62.780 63.199 -0.419 RESID 49 (S): H 8.115 8.115 7.948 0.167 RESID 50 (D): N 120.047 120.047 120.044 0.003 RESID 50 (D): HA 4.378 4.378 4.542 -0.164 RESID 50 (D): C 177.650 177.650 177.445 0.205 RESID 50 (D): CA 57.214 57.214 55.249 1.965 RESID 50 (D): CB 44.241 44.241 41.999 2.242 RESID 50 (D): H 7.609 7.609 8.100 -0.491 RESID 51 (G): N 102.979 102.979 107.438 -4.459 RESID 51 (G): C 174.977 174.977 174.695 0.282 RESID 51 (G): CA 46.352 46.352 45.425 0.927 RESID 51 (G): H 7.372 7.372 8.074 -0.702 RESID 52 (R): N 117.579 117.579 118.552 -0.973 RESID 52 (R): HA 4.314 4.314 4.397 -0.083 RESID 52 (R): C 175.886 175.886 175.265 0.621 RESID 52 (R): CA 57.894 57.894 55.778 2.116 RESID 52 (R): CB 33.246 33.246 31.062 2.184 RESID 52 (R): H 7.966 7.966 8.012 -0.046 RESID 53 (I): N 120.155 120.155 117.890 2.265 RESID 53 (I): HA 4.236 4.236 4.257 -0.021 RESID 53 (I): C 173.773 173.773 173.690 0.083 RESID 53 (I): CA 61.405 61.405 59.892 1.513 RESID 53 (I): CB 39.641 39.641 41.893 -2.252 RESID 53 (I): H 8.225 8.225 7.252 0.973 RESID 54 (H): N 123.751 123.751 122.863 0.888 RESID 54 (H): HA 4.790 4.790 4.885 -0.095 RESID 54 (H): C 173.696 173.696 174.132 -0.436 RESID 54 (H): CA 54.844 54.844 53.704 1.140 RESID 54 (H): CB 33.566 33.566 33.871 -0.305 RESID 54 (H): H 9.061 9.061 8.327 0.734 RESID 55 (K): N 120.590 120.590 121.881 -1.291 RESID 55 (K): HA 3.626 3.626 4.055 -0.429 RESID 55 (K): C 176.916 176.916 177.564 -0.648 RESID 55 (K): CA 58.304 58.304 57.747 0.557 RESID 55 (K): CB 32.421 32.421 32.864 -0.443 RESID 55 (K): H 8.670 8.670 8.528 0.142 RESID 56 (G): N 114.645 114.645 115.549 -0.904 RESID 56 (G): C 174.438 174.438 174.938 -0.500 RESID 56 (G): CA 44.762 44.762 44.956 -0.194 RESID 56 (G): H 9.201 9.201 8.896 0.305 RESID 57 (D): N 121.982 121.982 124.226 -2.244 RESID 57 (D): HA 4.887 4.887 4.794 0.093 RESID 57 (D): C 174.623 174.623 175.006 -0.383 RESID 57 (D): CA 55.836 55.836 55.154 0.682 RESID 57 (D): CB 41.083 41.083 41.585 -0.502 RESID 57 (D): H 8.058 8.058 7.702 0.356 RESID 58 (R): N 123.240 123.240 117.990 5.250 RESID 58 (R): HA 4.615 4.615 4.779 -0.164 RESID 58 (R): C 175.573 175.573 174.810 0.763 RESID 58 (R): CA 54.521 54.521 54.079 0.442 RESID 58 (R): CB 33.701 33.701 32.851 0.850 RESID 58 (R): H 9.078 9.078 8.514 0.564 RESID 59 (V): N 126.202 126.202 119.754 6.448 RESID 59 (V): HA 3.863 3.863 4.364 -0.501 RESID 59 (V): C 174.458 174.458 175.654 -1.196 RESID 59 (V): CA 62.203 62.203 62.482 -0.279 RESID 59 (V): CB 30.998 30.998 32.203 -1.205 RESID 59 (V): H 8.897 8.897 8.676 0.221 RESID 60 (L): N 127.163 127.163 126.985 0.178 RESID 60 (L): HA 4.296 4.296 4.479 -0.183 RESID 60 (L): C 178.289 178.289 176.225 2.064 RESID 60 (L): CA 56.054 56.054 56.255 -0.201 RESID 60 (L): CB 42.612 42.612 43.208 -0.596 RESID 60 (L): H 9.213 9.213 8.500 0.713 RESID 61 (A): N 118.886 118.886 117.302 1.584 RESID 61 (A): HA 4.954 4.954 5.122 -0.168 RESID 61 (A): C 175.288 175.288 175.214 0.074 RESID 61 (A): CA 52.279 52.279 50.460 1.819 RESID 61 (A): CB 22.096 22.096 22.295 -0.199 RESID 61 (A): H 7.741 7.741 7.288 0.453 RESID 62 (V): N 119.929 119.929 119.794 0.135 RESID 62 (V): HA 4.450 4.450 4.231 0.219 RESID 62 (V): C 175.323 175.323 176.046 -0.723 RESID 62 (V): CA 60.418 60.418 60.873 -0.455 RESID 62 (V): CB 34.050 34.050 33.650 0.400 RESID 62 (V): H 8.256 8.256 8.362 -0.106 RESID 63 (N): N 128.933 128.933 127.315 1.618 RESID 63 (N): HA 4.545 4.545 4.461 0.084 RESID 63 (N): C 175.197 175.197 175.224 -0.027 RESID 63 (N): CA 54.168 54.168 54.349 -0.181 RESID 63 (N): CB 36.896 36.896 37.906 -1.010 RESID 63 (N): H 10.392 10.392 9.225 1.167 RESID 64 (G): N 103.413 103.413 102.245 1.168 RESID 64 (G): C 173.872 173.872 174.340 -0.468 RESID 64 (G): CA 45.171 45.171 44.996 0.175 RESID 64 (G): H 9.085 9.085 8.477 0.608 RESID 65 (V): N 123.643 123.643 124.078 -0.435 RESID 65 (V): HA 3.948 3.948 4.099 -0.151 RESID 65 (V): C 175.645 175.645 175.594 0.051 RESID 65 (V): CA 62.136 62.136 61.694 0.442 RESID 65 (V): CB 31.640 31.640 31.889 -0.249 RESID 65 (V): H 8.028 8.028 7.851 0.177 RESID 66 (S): N 120.923 120.923 124.440 -3.517 RESID 66 (S): HA 4.334 4.334 4.189 0.145 RESID 66 (S): C 176.388 176.388 173.931 2.457 RESID 66 (S): CA 58.342 58.342 59.822 -1.480 RESID 66 (S): CB 63.562 63.562 63.290 0.272 RESID 66 (S): H 8.647 8.647 8.721 -0.074 RESID 67 (L): N 125.116 125.116 126.461 -1.345 RESID 67 (L): HA 4.438 4.438 4.622 -0.184 RESID 67 (L): C 176.462 176.462 176.328 0.134 RESID 67 (L): CA 53.732 53.732 54.069 -0.337 RESID 67 (L): CB 40.890 40.890 42.725 -1.835 RESID 67 (L): H 8.292 8.292 8.933 -0.641 RESID 68 (E): N 123.552 123.552 119.465 4.087 RESID 68 (E): HA 4.035 4.035 4.028 0.007 RESID 68 (E): C 177.767 177.767 176.967 0.800 RESID 68 (E): CA 58.571 58.571 58.230 0.341 RESID 68 (E): CB 29.052 29.052 29.353 -0.301 RESID 68 (E): H 8.305 8.305 7.676 0.629 RESID 69 (G): N 115.496 115.496 112.827 2.669 RESID 69 (G): C 173.618 173.618 174.241 -0.623 RESID 69 (G): CA 45.396 45.396 44.900 0.496 RESID 69 (G): H 8.977 8.977 8.609 0.368 RESID 70 (A): N 121.999 121.999 123.912 -1.913 RESID 70 (A): HA 4.502 4.502 4.600 -0.098 RESID 70 (A): C 179.820 179.820 176.091 3.729 RESID 70 (A): CA 52.415 52.415 51.466 0.949 RESID 70 (A): CB 19.638 19.638 19.690 -0.052 RESID 70 (A): H 7.807 7.807 8.052 -0.245 RESID 71 (T): N 111.294 111.294 111.730 -0.436 RESID 71 (T): HA 4.515 4.515 4.279 0.236 RESID 71 (T): C 174.717 174.717 175.891 -1.174 RESID 71 (T): CA 60.692 60.692 60.152 0.540 RESID 71 (T): CB 71.274 71.274 70.376 0.898 RESID 71 (T): H 8.222 8.222 8.035 0.187 RESID 72 (H): N 121.871 121.871 119.917 1.954 RESID 72 (H): HA 3.860 3.860 4.278 -0.418 RESID 72 (H): C 176.702 176.702 177.613 -0.911 RESID 72 (H): CA 61.983 61.983 59.719 2.264 RESID 72 (H): CB 30.047 30.047 29.143 0.904 RESID 72 (H): H 9.217 9.217 8.249 0.968 RESID 73 (K): N 116.941 116.941 119.864 -2.923 RESID 73 (K): HA 3.824 3.824 3.986 -0.162 RESID 73 (K): C 178.288 178.288 178.953 -0.665 RESID 73 (K): CA 59.350 59.350 59.260 0.090 RESID 73 (K): CB 32.811 32.811 31.683 1.128 RESID 73 (K): H 8.429 8.429 8.117 0.312 RESID 74 (Q): N 116.915 116.915 119.067 -2.152 RESID 74 (Q): HA 3.869 3.869 3.974 -0.105 RESID 74 (Q): C 179.732 179.732 178.769 0.963 RESID 74 (Q): CA 58.599 58.599 58.551 0.048 RESID 74 (Q): CB 28.351 28.351 28.008 0.343 RESID 74 (Q): H 7.660 7.660 7.566 0.094 RESID 75 (A): N 122.673 122.673 122.732 -0.059 RESID 75 (A): HA 3.788 3.788 4.006 -0.218 RESID 75 (A): C 179.078 179.078 179.916 -0.838 RESID 75 (A): CA 55.566 55.566 55.272 0.294 RESID 75 (A): CB 18.851 18.851 18.259 0.592 RESID 75 (A): H 8.379 8.379 8.313 0.066 RESID 76 (V): N 112.831 112.831 117.842 -5.011 RESID 76 (V): HA 3.505 3.505 3.740 -0.235 RESID 76 (V): CA 65.895 65.895 66.928 -1.033 RESID 76 (V): CB 30.691 30.691 31.624 -0.933 RESID 76 (V): H 8.239 8.239 7.760 0.479 RESID 77 (C): C 177.150 177.150 176.981 0.169 RESID 77 (C): CA 60.391 60.391 62.094 -1.703 RESID 77 (C): CB 35.782 35.782 25.092 10.690 RESID 78 (T): N 117.507 117.507 117.573 -0.066 RESID 78 (T): HA 3.858 3.858 3.896 -0.038 RESID 78 (T): C 176.460 176.460 176.310 0.150 RESID 78 (T): CA 67.123 67.123 67.001 0.121 RESID 78 (T): CB 68.123 68.123 68.693 -0.570 RESID 78 (T): H 8.015 8.015 8.356 -0.341 RESID 79 (L): N 119.666 119.666 120.486 -0.820 RESID 79 (L): HA 3.750 3.750 4.058 -0.308 RESID 79 (L): CA 58.190 58.190 57.571 0.619 RESID 79 (L): CB 42.072 42.072 41.655 0.417 RESID 79 (L): H 7.984 7.984 7.692 0.292 RESID 80 (R): HA 4.197 4.197 4.021 0.176 RESID 80 (R): C 177.750 177.750 177.956 -0.206 RESID 80 (R): CA 58.307 58.307 59.314 -1.007 RESID 80 (R): CB 30.092 30.092 30.730 -0.638 RESID 81 (N): N 119.843 119.843 115.848 3.995 RESID 81 (N): HA 4.984 4.984 4.577 0.407 RESID 81 (N): C 174.819 174.819 175.970 -1.151 RESID 81 (N): CA 53.113 53.113 54.124 -1.011 RESID 81 (N): CB 37.668 37.668 38.046 -0.378 RESID 81 (N): H 7.648 7.648 8.436 -0.788 RESID 82 (T): N 109.907 109.907 111.170 -1.263 RESID 82 (T): HA 4.447 4.447 4.514 -0.067 RESID 82 (T): C 175.114 175.114 175.061 0.053 RESID 82 (T): CA 59.944 59.944 62.028 -2.083 RESID 82 (T): CB 72.611 72.611 70.062 2.549 RESID 82 (T): H 7.668 7.668 7.283 0.385 RESID 83 (G): N 109.505 109.505 106.841 2.664 RESID 83 (G): C 173.467 173.467 174.731 -1.264 RESID 83 (G): CA 44.092 44.092 44.352 -0.260 RESID 83 (G): H 8.421 8.421 8.531 -0.110 RESID 84 (Q): N 117.276 117.276 119.226 -1.950 RESID 84 (Q): HA 3.963 3.963 4.118 -0.155 RESID 84 (Q): C 175.254 175.254 176.267 -1.013 RESID 84 (Q): CA 58.443 58.443 58.523 -0.080 RESID 84 (Q): CB 28.973 28.973 29.160 -0.187 RESID 84 (Q): H 8.224 8.224 8.519 -0.295 RESID 85 (V): N 116.186 116.186 117.113 -0.927 RESID 85 (V): HA 4.654 4.654 4.387 0.267 RESID 85 (V): C 175.879 175.879 175.208 0.671 RESID 85 (V): CA 61.298 61.298 61.790 -0.492 RESID 85 (V): CB 33.130 33.130 33.407 -0.277 RESID 85 (V): H 7.699 7.699 7.742 -0.043 RESID 86 (V): N 128.499 128.499 124.473 4.026 RESID 86 (V): HA 4.447 4.447 4.406 0.041 RESID 86 (V): C 173.365 173.365 174.444 -1.079 RESID 86 (V): CA 60.965 60.965 60.623 0.342 RESID 86 (V): CB 34.987 34.987 33.339 1.648 RESID 86 (V): H 9.043 9.043 9.005 0.038 RESID 87 (H): N 126.357 126.357 127.527 -1.170 RESID 87 (H): HA 4.996 4.996 5.310 -0.314 RESID 87 (H): C 174.387 174.387 173.842 0.545 RESID 87 (H): CA 55.802 55.802 54.139 1.663 RESID 87 (H): CB 31.179 31.179 31.090 0.089 RESID 87 (H): H 8.855 8.855 8.801 0.054 RESID 88 (L): N 126.780 126.780 123.314 3.466 RESID 88 (L): HA 4.960 4.960 4.721 0.239 RESID 88 (L): C 173.365 173.365 173.856 -0.491 RESID 88 (L): CA 53.494 53.494 53.613 -0.119 RESID 88 (L): CB 45.187 45.187 44.868 0.319 RESID 88 (L): H 9.016 9.016 8.085 0.931 RESID 89 (L): N 124.435 124.435 122.643 1.792 RESID 89 (L): HA 4.721 4.721 4.666 0.055 RESID 89 (L): C 175.213 175.213 176.324 -1.111 RESID 89 (L): CA 53.661 53.661 54.152 -0.491 RESID 89 (L): CB 45.391 45.391 42.217 3.174 RESID 89 (L): H 7.965 7.965 7.774 0.191 RESID 90 (L): N 127.444 127.444 120.683 6.761 RESID 90 (L): HA 5.283 5.283 5.146 0.137 RESID 90 (L): C 173.560 173.560 175.614 -2.054 RESID 90 (L): CA 54.088 54.088 52.047 2.041 RESID 90 (L): CB 45.956 45.956 43.783 2.173 RESID 90 (L): H 8.909 8.909 8.497 0.412 RESID 91 (E): N 118.954 118.954 119.910 -0.956 RESID 91 (E): HA 5.062 5.062 5.037 0.025 RESID 91 (E): C 176.652 176.652 176.128 0.524 RESID 91 (E): CA 53.787 53.787 54.142 -0.355 RESID 91 (E): CB 33.846 33.846 33.601 0.245 RESID 91 (E): H 8.813 8.813 8.832 -0.019 RESID 92 (K): N 129.055 129.055 125.355 3.700 RESID 92 (K): HA 4.387 4.387 4.384 0.003 RESID 92 (K): C 178.000 178.000 176.891 1.109 RESID 92 (K): CA 56.262 56.262 56.997 -0.735 RESID 92 (K): CB 32.071 32.071 32.622 -0.551 RESID 92 (K): H 9.362 9.362 8.480 0.882 RESID 93 (G): N 117.893 117.893 107.665 10.228 RESID 93 (G): C 173.147 173.147 172.967 0.180 RESID 93 (G): CA 45.173 45.173 44.111 1.062 RESID 93 (G): H 9.698 9.698 8.576 1.122 RESID 94 (Q): N 116.797 116.797 117.634 -0.837 RESID 94 (Q): HA 4.262 4.262 4.098 0.164 RESID 94 (Q): C 175.942 175.942 174.052 1.890 RESID 94 (Q): CA 55.514 55.514 55.820 -0.306 RESID 94 (Q): CB 29.688 29.688 27.971 1.716 RESID 94 (Q): H 8.252 8.252 8.345 -0.093 RESID 95 (S): N 118.117 118.117 116.339 1.778 RESID 95 (S): HA 4.658 4.658 4.605 0.053 RESID 95 (S): CA 56.588 56.588 57.082 -0.494 RESID 95 (S): CB 63.194 63.194 63.676 -0.482 RESID 95 (S): H 8.377 8.377 8.350 0.027 RESID 96 (P): HA 4.477 4.477 4.615 -0.138 RESID 96 (P): C 176.291 176.291 176.613 -0.322 RESID 96 (P): CA 63.511 63.511 62.843 0.668 RESID 96 (P): CB 31.953 31.953 32.161 -0.208 N HA C CA CB H RESID 3 (K): 5.559 -0.027 ----- -0.411 -1.090 0.713 RESID 4 (P): ----- -0.192 0.103 0.594 0.162 ----- RESID 5 (G): 0.864 ----- -0.016 0.174 ----- 0.773 RESID 6 (D): -0.008 -0.082 -0.007 1.005 -0.497 0.612 RESID 7 (I): -1.828 0.473 0.754 0.065 0.447 0.036 RESID 8 (F): 0.582 0.018 -2.240 0.068 0.015 0.749 RESID 9 (E): -1.760 0.892 0.172 -1.176 1.455 -0.000 RESID 10 (V): 1.847 -0.490 -0.778 1.127 0.954 0.531 RESID 11 (E): 3.889 -0.354 -1.089 0.096 -0.331 -0.599 RESID 12 (L): 0.768 -0.054 -1.581 -0.903 -0.610 0.003 RESID 13 (A): 0.545 0.684 -0.299 -1.428 0.017 -0.000 RESID 14 (K): -2.872 -0.331 0.217 0.552 1.539 0.363 RESID 15 (N): 0.814 0.452 ----- -0.970 2.312 -0.312 RESID 16 (D): ----- -0.079 -0.656 0.263 -1.118 ----- RESID 17 (N): -2.439 0.044 0.555 -0.793 0.036 0.233 RESID 18 (S): -2.469 0.403 ----- -1.473 1.208 0.534 RESID 19 (L): ----- -0.296 1.107 1.503 -2.532 ----- RESID 20 (G): -7.436 ----- 2.892 1.812 ----- 0.542 RESID 21 (I): -4.657 -0.071 0.343 1.132 3.386 0.134 RESID 22 (C): 2.688 ----- 2.419 -3.821 6.990 -0.032 RESID 23 (V): -4.980 0.131 0.401 -0.924 -0.581 -0.690 RESID 24 (T): 1.910 0.285 -1.557 -0.899 0.462 0.855 RESID 25 (G): 0.696 ----- 0.447 -0.517 ----- -0.144 RESID 26 (G): -0.246 ----- 1.331 -1.849 ----- -0.461 RESID 27 (V): -6.200 0.117 -0.969 0.578 1.014 0.059 RESID 28 (N): 4.723 0.308 -0.147 -0.509 0.041 0.352 RESID 29 (T): -0.302 0.480 ----- -0.744 1.893 0.331 RESID 30 (S): -0.510 0.468 -0.068 -1.861 0.933 -0.107 RESID 31 (V): 1.549 0.350 -0.070 -0.023 0.086 0.136 RESID 32 (R): -1.667 -0.019 ----- -0.478 -0.350 -0.001 RESID 33 (H): ----- -0.088 -0.152 1.781 -0.495 ----- RESID 34 (G): 1.111 ----- 1.025 0.626 ----- 0.473 RESID 35 (G): -0.950 ----- -2.608 1.006 ----- 0.025 RESID 36 (I): -1.428 -0.182 -0.511 -2.927 -2.104 0.170 RESID 37 (Y): -4.292 0.428 0.510 -0.229 1.072 -0.471 RESID 38 (V): -1.350 -0.484 -0.764 1.382 0.456 0.272 RESID 39 (K): 4.511 0.260 -0.748 -1.375 1.557 1.328 RESID 40 (A): -0.428 0.002 0.327 0.290 0.868 0.322 RESID 41 (V): -0.539 0.057 0.299 0.012 -0.823 0.497 RESID 42 (I): 1.814 -0.428 ----- 1.053 0.076 -0.513 RESID 43 (P): ----- -0.216 0.698 1.478 -0.857 ----- RESID 44 (Q): -0.483 -0.070 1.226 1.675 -1.231 0.364 RESID 45 (G): 2.089 ----- 1.664 -0.473 ----- 0.244 RESID 46 (A): -1.855 -0.101 1.615 -0.135 -0.247 0.118 RESID 47 (A): -2.781 0.167 1.109 -0.226 0.627 -0.437 RESID 48 (E): 4.973 -0.152 -0.586 0.850 0.242 0.694 RESID 49 (S): -0.629 -0.112 -0.857 0.572 -0.419 0.167 RESID 50 (D): 0.003 -0.164 0.205 1.965 2.242 -0.491 RESID 51 (G): -4.459 ----- 0.282 0.927 ----- -0.702 RESID 52 (R): -0.973 -0.083 0.621 2.116 2.184 -0.046 RESID 53 (I): 2.265 -0.021 0.083 1.513 -2.252 0.973 RESID 54 (H): 0.888 -0.095 -0.436 1.140 -0.305 0.734 RESID 55 (K): -1.291 -0.429 -0.648 0.557 -0.443 0.142 RESID 56 (G): -0.904 ----- -0.500 -0.194 ----- 0.305 RESID 57 (D): -2.244 0.093 -0.383 0.682 -0.502 0.356 RESID 58 (R): 5.250 -0.164 0.763 0.442 0.850 0.564 RESID 59 (V): 6.448 -0.501 -1.196 -0.279 -1.205 0.221 RESID 60 (L): 0.178 -0.183 2.064 -0.201 -0.596 0.713 RESID 61 (A): 1.584 -0.168 0.074 1.819 -0.199 0.453 RESID 62 (V): 0.135 0.219 -0.723 -0.455 0.400 -0.106 RESID 63 (N): 1.618 0.084 -0.027 -0.181 -1.010 1.167 RESID 64 (G): 1.168 ----- -0.468 0.175 ----- 0.608 RESID 65 (V): -0.435 -0.151 0.051 0.442 -0.249 0.177 RESID 66 (S): -3.517 0.145 2.457 -1.480 0.272 -0.074 RESID 67 (L): -1.345 -0.184 0.134 -0.337 -1.835 -0.641 RESID 68 (E): 4.087 0.007 0.800 0.341 -0.301 0.629 RESID 69 (G): 2.669 ----- -0.623 0.496 ----- 0.368 RESID 70 (A): -1.913 -0.098 3.729 0.949 -0.052 -0.245 RESID 71 (T): -0.436 0.236 -1.174 0.540 0.898 0.187 RESID 72 (H): 1.954 -0.418 -0.911 2.264 0.904 0.968 RESID 73 (K): -2.923 -0.162 -0.665 0.090 1.128 0.312 RESID 74 (Q): -2.152 -0.105 0.963 0.048 0.343 0.094 RESID 75 (A): -0.059 -0.218 -0.838 0.294 0.592 0.066 RESID 76 (V): -5.011 -0.235 ----- -1.033 -0.933 0.479 RESID 77 (C): ----- ----- 0.169 -1.703 10.690 ----- RESID 78 (T): -0.066 -0.038 0.150 0.121 -0.570 -0.341 RESID 79 (L): -0.820 -0.308 ----- 0.619 0.417 0.292 RESID 80 (R): ----- 0.176 -0.206 -1.007 -0.638 ----- RESID 81 (N): 3.995 0.407 -1.151 -1.011 -0.378 -0.788 RESID 82 (T): -1.263 -0.067 0.053 -2.083 2.549 0.385 RESID 83 (G): 2.664 ----- -1.264 -0.260 ----- -0.110 RESID 84 (Q): -1.950 -0.155 -1.013 -0.080 -0.187 -0.295 RESID 85 (V): -0.927 0.267 0.671 -0.492 -0.277 -0.043 RESID 86 (V): 4.026 0.041 -1.079 0.342 1.648 0.038 RESID 87 (H): -1.170 -0.314 0.545 1.663 0.089 0.054 RESID 88 (L): 3.466 0.239 -0.491 -0.119 0.319 0.931 RESID 89 (L): 1.792 0.055 -1.111 -0.491 3.174 0.191 RESID 90 (L): 6.761 0.137 -2.054 2.041 2.173 0.412 RESID 91 (E): -0.956 0.025 0.524 -0.355 0.245 -0.019 RESID 92 (K): 3.700 0.003 1.109 -0.735 -0.551 0.882 RESID 93 (G): 10.228 ----- 0.180 1.062 ----- 1.122 RESID 94 (Q): -0.837 0.164 1.890 -0.306 1.716 -0.093 RESID 95 (S): 1.778 0.053 ----- -0.494 -0.482 0.027 RESID 96 (P): ----- -0.138 -0.322 0.668 -0.208 ----- DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 86 Average Difference: -0.231 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 106 Average Difference: -0.041 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 86 Average Difference: -0.042 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 95 Average Difference: -0.062 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.821 ppm Count: 82 Average Difference: -0.410 +/- 1.785 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 86 Average Difference: -0.206 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.514 -0.040 RESID 2 (P): C 175.857 175.857 175.633 0.224 RESID 2 (P): CA 62.843 62.843 62.384 0.459 RESID 2 (P): CB 32.268 32.268 32.821 -0.553 RESID 3 (K): N 124.698 124.698 119.250 5.448 RESID 3 (K): HA 4.590 4.590 4.542 0.048 RESID 3 (K): CA 53.618 53.618 53.893 -0.275 RESID 3 (K): CB 31.556 31.556 31.675 -0.119 RESID 3 (K): H 8.952 8.952 8.159 0.793 RESID 4 (P): HA 3.944 3.944 4.238 -0.294 RESID 4 (P): C 177.504 177.504 177.431 0.073 RESID 4 (P): CA 64.544 64.544 64.429 0.115 RESID 4 (P): CB 31.770 31.770 31.008 0.762 RESID 5 (G): N 113.728 113.728 113.293 0.435 RESID 5 (G): C 174.146 174.146 173.800 0.346 RESID 5 (G): CA 45.033 45.033 44.692 0.341 RESID 5 (G): H 9.011 9.011 8.564 0.447 RESID 6 (D): N 121.776 121.776 121.600 0.176 RESID 6 (D): HA 4.670 4.670 4.783 -0.113 RESID 6 (D): C 175.673 175.673 175.442 0.231 RESID 6 (D): CA 54.918 54.918 53.999 0.919 RESID 6 (D): CB 41.446 41.446 41.960 -0.514 RESID 6 (D): H 8.468 8.468 8.140 0.328 RESID 7 (I): N 121.570 121.570 123.020 -1.450 RESID 7 (I): HA 5.331 5.331 4.355 0.976 RESID 7 (I): C 176.824 176.824 175.965 0.859 RESID 7 (I): CA 59.601 59.601 59.223 0.378 RESID 7 (I): CB 38.254 38.254 37.764 0.490 RESID 7 (I): H 8.362 8.362 8.357 0.005 RESID 8 (F): N 125.816 125.816 124.634 1.182 RESID 8 (F): HA 5.072 5.072 5.056 0.016 RESID 8 (F): C 171.149 171.149 173.503 -2.354 RESID 8 (F): CA 55.529 55.529 55.824 -0.295 RESID 8 (F): CB 41.312 41.312 41.258 0.054 RESID 8 (F): H 9.476 9.476 8.291 1.185 RESID 9 (E): N 118.961 118.961 119.144 -0.183 RESID 9 (E): HA 5.213 5.213 4.562 0.651 RESID 9 (E): C 175.995 175.995 175.784 0.211 RESID 9 (E): CA 53.989 53.989 54.968 -0.979 RESID 9 (E): CB 33.428 33.428 32.278 1.150 RESID 9 (E): H 8.490 8.490 8.494 -0.004 RESID 10 (V): N 119.964 119.964 115.855 4.109 RESID 10 (V): HA 4.137 4.137 4.509 -0.372 RESID 10 (V): C 173.221 173.221 173.772 -0.551 RESID 10 (V): CA 61.091 61.091 59.570 1.521 RESID 10 (V): CB 36.766 36.766 35.510 1.256 RESID 10 (V): H 8.577 8.577 7.805 0.772 RESID 11 (E): N 126.219 126.219 121.911 4.308 RESID 11 (E): HA 4.955 4.955 5.374 -0.419 RESID 11 (E): C 174.538 174.538 175.384 -0.846 RESID 11 (E): CA 54.862 54.862 54.478 0.384 RESID 11 (E): CB 30.836 30.836 31.358 -0.521 RESID 11 (E): H 7.794 7.794 8.313 -0.519 RESID 12 (L): N 126.212 126.212 124.412 1.800 RESID 12 (L): HA 4.646 4.646 4.651 -0.005 RESID 12 (L): C 173.916 173.916 175.433 -1.517 RESID 12 (L): CA 53.137 53.137 54.236 -1.099 RESID 12 (L): CB 46.126 46.126 46.864 -0.738 RESID 12 (L): H 8.848 8.848 8.791 0.057 RESID 13 (A): N 126.357 126.357 124.305 2.052 RESID 13 (A): HA 5.095 5.095 4.486 0.609 RESID 13 (A): C 177.352 177.352 176.945 0.407 RESID 13 (A): CA 49.920 49.920 51.659 -1.739 RESID 13 (A): CB 19.377 19.377 19.786 -0.409 RESID 13 (A): H 8.494 8.494 8.474 0.020 RESID 14 (K): N 120.000 120.000 121.018 -1.018 RESID 14 (K): HA 3.752 3.752 4.117 -0.365 RESID 14 (K): C 176.313 176.313 176.309 0.004 RESID 14 (K): CA 57.762 57.762 57.410 0.352 RESID 14 (K): CB 34.469 34.469 33.167 1.302 RESID 14 (K): H 8.496 8.496 8.289 0.207 RESID 15 (N): N 117.473 117.473 116.353 1.120 RESID 15 (N): HA 4.917 4.917 4.454 0.463 RESID 15 (N): CA 52.487 52.487 53.396 -0.909 RESID 15 (N): CB 40.684 40.684 38.310 2.374 RESID 15 (N): H 8.079 8.079 8.308 -0.229 RESID 16 (D): HA 4.259 4.259 4.248 0.011 RESID 16 (D): C 175.515 175.515 175.971 -0.456 RESID 16 (D): CA 55.520 55.520 55.339 0.181 RESID 16 (D): CB 39.303 39.303 39.726 -0.423 RESID 17 (N): N 110.160 110.160 111.650 -1.490 RESID 17 (N): HA 4.232 4.232 4.280 -0.048 RESID 17 (N): C 174.550 174.550 174.408 0.142 RESID 17 (N): CA 54.349 54.349 55.013 -0.664 RESID 17 (N): CB 38.455 38.455 37.722 0.733 RESID 17 (N): H 8.959 8.959 8.831 0.128 RESID 18 (S): N 112.013 112.013 116.516 -4.503 RESID 18 (S): HA 4.976 4.976 4.567 0.409 RESID 18 (S): CA 56.519 56.519 58.027 -1.508 RESID 18 (S): CB 65.053 65.053 63.828 1.224 RESID 18 (S): H 7.892 7.892 7.718 0.174 RESID 19 (L): HA 4.256 4.256 4.785 -0.529 RESID 19 (L): C 176.996 176.996 177.539 -0.543 RESID 19 (L): CA 55.945 55.945 55.020 0.925 RESID 19 (L): CB 43.178 43.178 42.558 0.620 RESID 20 (G): N 105.651 105.651 104.573 1.078 RESID 20 (G): C 176.218 176.218 173.461 2.757 RESID 20 (G): CA 46.868 46.868 45.005 1.863 RESID 20 (G): H 8.804 8.804 8.244 0.560 RESID 21 (I): N 115.348 115.348 119.733 -4.385 RESID 21 (I): HA 4.842 4.842 4.417 0.425 RESID 21 (I): C 175.987 175.987 175.320 0.667 RESID 21 (I): CA 59.795 59.795 58.654 1.141 RESID 21 (I): CB 42.334 42.334 39.004 3.330 RESID 21 (I): H 7.775 7.775 7.718 0.057 RESID 22 (C): N 123.503 123.503 119.079 4.424 RESID 22 (C): C 176.187 176.187 173.080 3.107 RESID 22 (C): CA 53.779 53.779 58.319 -4.540 RESID 22 (C): CB 36.527 36.527 30.866 5.661 RESID 22 (C): H 8.533 8.533 8.324 0.209 RESID 23 (V): N 114.882 114.882 115.309 -0.427 RESID 23 (V): HA 5.448 5.448 5.248 0.200 RESID 23 (V): C 174.219 174.219 174.055 0.164 RESID 23 (V): CA 59.422 59.422 60.107 -0.685 RESID 23 (V): CB 35.094 35.094 35.407 -0.313 RESID 23 (V): H 7.720 7.720 8.378 -0.658 RESID 24 (T): N 115.462 115.462 113.061 2.401 RESID 24 (T): HA 4.691 4.691 4.489 0.202 RESID 24 (T): C 171.649 171.649 173.349 -1.700 RESID 24 (T): CA 59.560 59.560 60.391 -0.831 RESID 24 (T): CB 70.573 70.573 69.550 1.023 RESID 24 (T): H 9.175 9.175 8.237 0.938 RESID 25 (G): N 111.734 111.734 109.853 1.881 RESID 25 (G): C 174.216 174.216 173.789 0.427 RESID 25 (G): CA 44.664 44.664 44.773 -0.109 RESID 25 (G): H 8.323 8.323 8.307 0.016 RESID 26 (G): N 107.524 107.524 108.646 -1.122 RESID 26 (G): C 176.306 176.306 174.790 1.516 RESID 26 (G): CA 43.770 43.770 45.491 -1.721 RESID 26 (G): H 7.541 7.541 7.860 -0.319 RESID 27 (V): N 116.903 116.903 122.095 -5.192 RESID 27 (V): HA 4.128 4.128 4.003 0.126 RESID 27 (V): C 175.716 175.716 176.738 -1.022 RESID 27 (V): CA 63.894 63.894 62.637 1.257 RESID 27 (V): CB 31.963 31.963 31.130 0.833 RESID 27 (V): H 8.055 8.055 8.078 -0.023 RESID 28 (N): N 117.840 117.840 112.159 5.681 RESID 28 (N): HA 4.803 4.803 4.418 0.385 RESID 28 (N): C 174.846 174.846 175.226 -0.380 RESID 28 (N): CA 53.480 53.480 53.973 -0.493 RESID 28 (N): CB 37.754 37.754 37.094 0.660 RESID 28 (N): H 8.779 8.779 8.372 0.407 RESID 29 (T): N 111.408 111.408 108.913 2.495 RESID 29 (T): HA 4.690 4.690 4.149 0.541 RESID 29 (T): CA 61.624 61.624 61.923 -0.299 RESID 29 (T): CB 70.939 70.939 69.188 1.751 RESID 29 (T): H 7.857 7.857 7.462 0.395 RESID 30 (S): N 113.816 113.816 115.075 -1.259 RESID 30 (S): HA 4.537 4.537 4.090 0.447 RESID 30 (S): C 174.867 174.867 174.860 0.007 RESID 30 (S): CA 58.369 58.369 59.917 -1.548 RESID 30 (S): CB 63.547 63.547 62.992 0.555 RESID 30 (S): H 8.438 8.438 8.485 -0.047 RESID 31 (V): N 118.013 118.013 117.038 0.975 RESID 31 (V): HA 4.098 4.098 3.821 0.277 RESID 31 (V): C 176.528 176.528 175.719 0.809 RESID 31 (V): CA 62.070 62.070 61.626 0.444 RESID 31 (V): CB 32.507 32.507 31.977 0.530 RESID 31 (V): H 7.567 7.567 7.433 0.134 RESID 32 (R): N 124.719 124.719 126.311 -1.592 RESID 32 (R): HA 4.007 4.007 3.958 0.049 RESID 32 (R): CA 58.009 58.009 58.390 -0.381 RESID 32 (R): CB 29.571 29.571 30.091 -0.520 RESID 32 (R): H 8.501 8.501 8.635 -0.134 RESID 33 (H): HA 4.577 4.577 4.476 0.101 RESID 33 (H): C 175.064 175.064 175.558 -0.494 RESID 33 (H): CA 56.814 56.814 57.676 -0.862 RESID 33 (H): CB 29.091 29.091 30.220 -1.129 RESID 34 (G): N 109.357 109.357 106.413 2.944 RESID 34 (G): C 174.616 174.616 173.892 0.724 RESID 34 (G): CA 46.594 46.594 44.983 1.611 RESID 34 (G): H 8.469 8.469 7.700 0.769 RESID 35 (G): N 104.989 104.989 105.730 -0.741 RESID 35 (G): C 170.518 170.518 172.557 -2.039 RESID 35 (G): CA 44.641 44.641 44.080 0.561 RESID 35 (G): H 7.787 7.787 7.627 0.160 RESID 36 (I): N 119.808 119.808 120.693 -0.885 RESID 36 (I): HA 4.746 4.746 4.851 -0.105 RESID 36 (I): C 174.616 174.616 175.138 -0.522 RESID 36 (I): CA 56.955 56.955 60.194 -3.239 RESID 36 (I): CB 35.618 35.618 39.842 -4.224 RESID 36 (I): H 8.362 8.362 8.101 0.261 RESID 37 (Y): N 123.168 123.168 126.877 -3.709 RESID 37 (Y): HA 5.268 5.268 5.290 -0.022 RESID 37 (Y): C 176.069 176.069 176.662 -0.593 RESID 37 (Y): CA 55.959 55.959 54.582 1.377 RESID 37 (Y): CB 42.436 42.436 40.487 1.949 RESID 37 (Y): H 8.904 8.904 8.642 0.262 RESID 38 (V): N 120.273 120.273 123.302 -3.029 RESID 38 (V): HA 3.799 3.799 4.064 -0.265 RESID 38 (V): C 175.886 175.886 176.683 -0.797 RESID 38 (V): CA 64.084 64.084 62.698 1.386 RESID 38 (V): CB 31.444 31.444 30.732 0.712 RESID 38 (V): H 9.230 9.230 9.080 0.150 RESID 39 (K): N 133.619 133.619 130.691 2.928 RESID 39 (K): HA 4.389 4.389 4.239 0.150 RESID 39 (K): C 174.763 174.763 175.794 -1.031 RESID 39 (K): CA 56.536 56.536 57.652 -1.116 RESID 39 (K): CB 34.539 34.539 33.223 1.316 RESID 39 (K): H 9.584 9.584 8.355 1.229 RESID 40 (A): N 117.459 117.459 120.745 -3.286 RESID 40 (A): HA 4.504 4.504 4.628 -0.124 RESID 40 (A): C 174.686 174.686 175.039 -0.353 RESID 40 (A): CA 51.897 51.897 51.622 0.275 RESID 40 (A): CB 22.245 22.245 21.891 0.354 RESID 40 (A): H 7.584 7.584 7.487 0.097 RESID 41 (V): N 120.599 120.599 122.436 -1.837 RESID 41 (V): HA 4.379 4.379 4.364 0.015 RESID 41 (V): C 175.714 175.714 175.406 0.308 RESID 41 (V): CA 61.149 61.149 61.060 0.089 RESID 41 (V): CB 32.506 32.506 34.794 -2.288 RESID 41 (V): H 8.747 8.747 8.274 0.473 RESID 42 (I): N 127.775 127.775 124.425 3.350 RESID 42 (I): HA 4.127 4.127 4.584 -0.457 RESID 42 (I): CA 58.826 58.826 57.517 1.309 RESID 42 (I): CB 38.216 38.216 36.982 1.234 RESID 42 (I): H 7.827 7.827 8.446 -0.619 RESID 43 (P): HA 4.475 4.475 4.646 -0.171 RESID 43 (P): C 177.234 177.234 176.470 0.764 RESID 43 (P): CA 64.177 64.177 62.420 1.757 RESID 43 (P): CB 31.801 31.801 32.866 -1.065 RESID 44 (Q): N 116.932 116.932 115.525 1.407 RESID 44 (Q): HA 3.848 3.848 3.849 -0.001 RESID 44 (Q): C 175.628 175.628 174.903 0.725 RESID 44 (Q): CA 58.141 58.141 56.629 1.512 RESID 44 (Q): CB 26.441 26.441 26.935 -0.494 RESID 44 (Q): H 9.388 9.388 9.262 0.126 RESID 45 (G): N 106.131 106.131 103.225 2.906 RESID 45 (G): C 174.404 174.404 172.886 1.518 RESID 45 (G): CA 44.658 44.658 44.770 -0.112 RESID 45 (G): H 7.875 7.875 7.525 0.350 RESID 46 (A): N 121.011 121.011 123.390 -2.379 RESID 46 (A): HA 4.051 4.051 4.000 0.051 RESID 46 (A): C 180.673 180.673 178.652 2.021 RESID 46 (A): CA 55.045 55.045 55.082 -0.037 RESID 46 (A): CB 18.508 18.508 18.614 -0.106 RESID 46 (A): H 9.017 9.017 8.904 0.113 RESID 47 (A): N 118.848 118.848 121.672 -2.824 RESID 47 (A): HA 4.068 4.068 3.876 0.192 RESID 47 (A): C 180.699 180.699 179.628 1.071 RESID 47 (A): CA 54.917 54.917 55.243 -0.327 RESID 47 (A): CB 18.630 18.630 17.806 0.824 RESID 47 (A): H 7.754 7.754 8.317 -0.563 RESID 48 (E): N 124.400 124.400 119.552 4.848 RESID 48 (E): HA 3.823 3.823 3.954 -0.131 RESID 48 (E): C 178.174 178.174 178.901 -0.727 RESID 48 (E): CA 59.909 59.909 58.963 0.946 RESID 48 (E): CB 29.759 29.759 29.539 0.220 RESID 48 (E): H 9.317 9.317 8.561 0.756 RESID 49 (S): N 113.388 113.388 114.183 -0.795 RESID 49 (S): HA 4.100 4.100 4.201 -0.101 RESID 49 (S): C 175.693 175.693 176.588 -0.895 RESID 49 (S): CA 61.233 61.233 60.810 0.423 RESID 49 (S): CB 62.780 62.780 63.230 -0.450 RESID 49 (S): H 8.115 8.115 8.357 -0.242 RESID 50 (D): N 120.047 120.047 120.009 0.038 RESID 50 (D): HA 4.378 4.378 4.511 -0.133 RESID 50 (D): C 177.650 177.650 177.123 0.527 RESID 50 (D): CA 57.214 57.214 55.066 2.148 RESID 50 (D): CB 44.241 44.241 41.791 2.450 RESID 50 (D): H 7.609 7.609 8.174 -0.565 RESID 51 (G): N 102.979 102.979 107.021 -4.042 RESID 51 (G): C 174.977 174.977 174.331 0.646 RESID 51 (G): CA 46.352 46.352 45.553 0.799 RESID 51 (G): H 7.372 7.372 8.025 -0.653 RESID 52 (R): N 117.579 117.579 118.267 -0.688 RESID 52 (R): HA 4.314 4.314 4.340 -0.026 RESID 52 (R): C 175.886 175.886 175.260 0.626 RESID 52 (R): CA 57.894 57.894 55.761 2.132 RESID 52 (R): CB 33.246 33.246 31.070 2.176 RESID 52 (R): H 7.966 7.966 7.921 0.045 RESID 53 (I): N 120.155 120.155 118.022 2.133 RESID 53 (I): HA 4.236 4.236 4.096 0.140 RESID 53 (I): C 173.773 173.773 173.119 0.654 RESID 53 (I): CA 61.405 61.405 59.601 1.804 RESID 53 (I): CB 39.641 39.641 42.084 -2.443 RESID 53 (I): H 8.225 8.225 7.294 0.931 RESID 54 (H): N 123.751 123.751 121.357 2.394 RESID 54 (H): HA 4.790 4.790 4.815 -0.025 RESID 54 (H): C 173.696 173.696 174.307 -0.611 RESID 54 (H): CA 54.844 54.844 53.849 0.995 RESID 54 (H): CB 33.566 33.566 33.008 0.558 RESID 54 (H): H 9.061 9.061 7.700 1.361 RESID 55 (K): N 120.590 120.590 120.007 0.583 RESID 55 (K): HA 3.626 3.626 4.226 -0.600 RESID 55 (K): C 176.916 176.916 177.270 -0.354 RESID 55 (K): CA 58.304 58.304 57.578 0.726 RESID 55 (K): CB 32.421 32.421 32.604 -0.183 RESID 55 (K): H 8.670 8.670 8.512 0.158 RESID 56 (G): N 114.645 114.645 111.558 3.087 RESID 56 (G): C 174.438 174.438 174.969 -0.531 RESID 56 (G): CA 44.762 44.762 44.449 0.313 RESID 56 (G): H 9.201 9.201 8.691 0.510 RESID 57 (D): N 121.982 121.982 123.371 -1.389 RESID 57 (D): HA 4.887 4.887 4.477 0.410 RESID 57 (D): C 174.623 174.623 174.904 -0.281 RESID 57 (D): CA 55.836 55.836 56.014 -0.178 RESID 57 (D): CB 41.083 41.083 41.140 -0.057 RESID 57 (D): H 8.058 8.058 7.703 0.355 RESID 58 (R): N 123.240 123.240 123.334 -0.094 RESID 58 (R): HA 4.615 4.615 5.103 -0.488 RESID 58 (R): C 175.573 175.573 174.742 0.831 RESID 58 (R): CA 54.521 54.521 54.350 0.171 RESID 58 (R): CB 33.701 33.701 32.618 1.083 RESID 58 (R): H 9.078 9.078 7.659 1.419 RESID 59 (V): N 126.202 126.202 126.135 0.067 RESID 59 (V): HA 3.863 3.863 4.248 -0.385 RESID 59 (V): C 174.458 174.458 175.474 -1.016 RESID 59 (V): CA 62.203 62.203 62.986 -0.783 RESID 59 (V): CB 30.998 30.998 31.926 -0.928 RESID 59 (V): H 8.897 8.897 8.999 -0.102 RESID 60 (L): N 127.163 127.163 128.522 -1.359 RESID 60 (L): HA 4.296 4.296 4.421 -0.125 RESID 60 (L): C 178.289 178.289 176.217 2.072 RESID 60 (L): CA 56.054 56.054 56.207 -0.153 RESID 60 (L): CB 42.612 42.612 42.944 -0.332 RESID 60 (L): H 9.213 9.213 8.822 0.391 RESID 61 (A): N 118.886 118.886 117.569 1.317 RESID 61 (A): HA 4.954 4.954 5.164 -0.210 RESID 61 (A): C 175.288 175.288 175.341 -0.053 RESID 61 (A): CA 52.279 52.279 50.465 1.813 RESID 61 (A): CB 22.096 22.096 22.388 -0.292 RESID 61 (A): H 7.741 7.741 7.372 0.369 RESID 62 (V): N 119.929 119.929 120.144 -0.215 RESID 62 (V): HA 4.450 4.450 4.260 0.190 RESID 62 (V): C 175.323 175.323 176.028 -0.705 RESID 62 (V): CA 60.418 60.418 60.895 -0.477 RESID 62 (V): CB 34.050 34.050 33.326 0.724 RESID 62 (V): H 8.256 8.256 8.630 -0.374 RESID 63 (N): N 128.933 128.933 127.527 1.406 RESID 63 (N): HA 4.545 4.545 4.475 0.070 RESID 63 (N): C 175.197 175.197 175.202 -0.005 RESID 63 (N): CA 54.168 54.168 54.466 -0.298 RESID 63 (N): CB 36.896 36.896 37.965 -1.069 RESID 63 (N): H 10.392 10.392 9.207 1.185 RESID 64 (G): N 103.413 103.413 102.812 0.601 RESID 64 (G): C 173.872 173.872 174.322 -0.450 RESID 64 (G): CA 45.171 45.171 44.909 0.262 RESID 64 (G): H 9.085 9.085 8.407 0.678 RESID 65 (V): N 123.643 123.643 124.152 -0.509 RESID 65 (V): HA 3.948 3.948 4.089 -0.141 RESID 65 (V): C 175.645 175.645 175.528 0.117 RESID 65 (V): CA 62.136 62.136 61.845 0.291 RESID 65 (V): CB 31.640 31.640 31.847 -0.207 RESID 65 (V): H 8.028 8.028 7.809 0.219 RESID 66 (S): N 120.923 120.923 123.425 -2.502 RESID 66 (S): HA 4.334 4.334 4.212 0.122 RESID 66 (S): C 176.388 176.388 174.280 2.108 RESID 66 (S): CA 58.342 58.342 59.467 -1.125 RESID 66 (S): CB 63.562 63.562 63.470 0.092 RESID 66 (S): H 8.647 8.647 8.720 -0.073 RESID 67 (L): N 125.116 125.116 127.701 -2.585 RESID 67 (L): HA 4.438 4.438 4.676 -0.238 RESID 67 (L): C 176.462 176.462 176.379 0.083 RESID 67 (L): CA 53.732 53.732 54.087 -0.354 RESID 67 (L): CB 40.890 40.890 43.129 -2.239 RESID 67 (L): H 8.292 8.292 9.168 -0.876 RESID 68 (E): N 123.552 123.552 120.167 3.385 RESID 68 (E): HA 4.035 4.035 4.194 -0.159 RESID 68 (E): C 177.767 177.767 177.119 0.648 RESID 68 (E): CA 58.571 58.571 58.056 0.515 RESID 68 (E): CB 29.052 29.052 29.087 -0.035 RESID 68 (E): H 8.305 8.305 7.652 0.653 RESID 69 (G): N 115.496 115.496 112.820 2.676 RESID 69 (G): C 173.618 173.618 174.241 -0.623 RESID 69 (G): CA 45.396 45.396 44.905 0.491 RESID 69 (G): H 8.977 8.977 8.479 0.498 RESID 70 (A): N 121.999 121.999 123.641 -1.642 RESID 70 (A): HA 4.502 4.502 4.553 -0.051 RESID 70 (A): C 179.820 179.820 176.119 3.701 RESID 70 (A): CA 52.415 52.415 51.720 0.695 RESID 70 (A): CB 19.638 19.638 19.572 0.066 RESID 70 (A): H 7.807 7.807 7.936 -0.129 RESID 71 (T): N 111.294 111.294 111.959 -0.665 RESID 71 (T): HA 4.515 4.515 4.385 0.130 RESID 71 (T): C 174.717 174.717 176.090 -1.373 RESID 71 (T): CA 60.692 60.692 60.314 0.378 RESID 71 (T): CB 71.274 71.274 70.674 0.601 RESID 71 (T): H 8.222 8.222 7.871 0.351 RESID 72 (H): N 121.871 121.871 118.424 3.447 RESID 72 (H): HA 3.860 3.860 4.227 -0.367 RESID 72 (H): C 176.702 176.702 177.583 -0.881 RESID 72 (H): CA 61.983 61.983 59.844 2.139 RESID 72 (H): CB 30.047 30.047 28.972 1.075 RESID 72 (H): H 9.217 9.217 8.783 0.434 RESID 73 (K): N 116.941 116.941 119.995 -3.054 RESID 73 (K): HA 3.824 3.824 3.909 -0.085 RESID 73 (K): C 178.288 178.288 179.045 -0.757 RESID 73 (K): CA 59.350 59.350 59.044 0.305 RESID 73 (K): CB 32.811 32.811 31.629 1.182 RESID 73 (K): H 8.429 8.429 7.786 0.643 RESID 74 (Q): N 116.915 116.915 117.973 -1.058 RESID 74 (Q): HA 3.869 3.869 3.944 -0.075 RESID 74 (Q): C 179.732 179.732 178.604 1.128 RESID 74 (Q): CA 58.599 58.599 58.699 -0.100 RESID 74 (Q): CB 28.351 28.351 28.130 0.221 RESID 74 (Q): H 7.660 7.660 7.739 -0.079 RESID 75 (A): N 122.673 122.673 122.937 -0.264 RESID 75 (A): HA 3.788 3.788 3.942 -0.154 RESID 75 (A): C 179.078 179.078 179.577 -0.499 RESID 75 (A): CA 55.566 55.566 55.478 0.088 RESID 75 (A): CB 18.851 18.851 18.412 0.439 RESID 75 (A): H 8.379 8.379 8.323 0.056 RESID 76 (V): N 112.831 112.831 115.366 -2.535 RESID 76 (V): HA 3.505 3.505 3.803 -0.298 RESID 76 (V): CA 65.895 65.895 65.527 0.368 RESID 76 (V): CB 30.691 30.691 30.913 -0.222 RESID 76 (V): H 8.239 8.239 8.106 0.133 RESID 77 (C): C 177.150 177.150 177.339 -0.189 RESID 77 (C): CA 60.391 60.391 63.550 -3.159 RESID 77 (C): CB 35.782 35.782 25.461 10.321 RESID 78 (T): N 117.507 117.507 115.896 1.611 RESID 78 (T): HA 3.858 3.858 4.082 -0.224 RESID 78 (T): C 176.460 176.460 175.789 0.671 RESID 78 (T): CA 67.123 67.123 66.124 0.999 RESID 78 (T): CB 68.123 68.123 68.907 -0.784 RESID 78 (T): H 8.015 8.015 7.971 0.044 RESID 79 (L): N 119.666 119.666 119.859 -0.193 RESID 79 (L): HA 3.750 3.750 3.997 -0.247 RESID 79 (L): CA 58.190 58.190 57.687 0.503 RESID 79 (L): CB 42.072 42.072 42.116 -0.044 RESID 79 (L): H 7.984 7.984 7.925 0.059 RESID 80 (R): HA 4.197 4.197 4.108 0.089 RESID 80 (R): C 177.750 177.750 178.627 -0.877 RESID 80 (R): CA 58.307 58.307 58.888 -0.581 RESID 80 (R): CB 30.092 30.092 30.551 -0.459 RESID 81 (N): N 119.843 119.843 119.635 0.208 RESID 81 (N): HA 4.984 4.984 4.602 0.382 RESID 81 (N): C 174.819 174.819 174.983 -0.164 RESID 81 (N): CA 53.113 53.113 53.096 0.017 RESID 81 (N): CB 37.668 37.668 37.521 0.147 RESID 81 (N): H 7.648 7.648 7.847 -0.199 RESID 82 (T): N 109.907 109.907 111.879 -1.972 RESID 82 (T): HA 4.447 4.447 4.771 -0.324 RESID 82 (T): C 175.114 175.114 174.178 0.936 RESID 82 (T): CA 59.944 59.944 60.368 -0.424 RESID 82 (T): CB 72.611 72.611 71.848 0.763 RESID 82 (T): H 7.668 7.668 7.804 -0.136 RESID 83 (G): N 109.505 109.505 106.693 2.812 RESID 83 (G): C 173.467 173.467 174.836 -1.369 RESID 83 (G): CA 44.092 44.092 43.910 0.182 RESID 83 (G): H 8.421 8.421 8.454 -0.033 RESID 84 (Q): N 117.276 117.276 118.940 -1.664 RESID 84 (Q): HA 3.963 3.963 4.123 -0.160 RESID 84 (Q): C 175.254 175.254 176.325 -1.071 RESID 84 (Q): CA 58.443 58.443 58.394 0.049 RESID 84 (Q): CB 28.973 28.973 29.182 -0.209 RESID 84 (Q): H 8.224 8.224 8.432 -0.208 RESID 85 (V): N 116.186 116.186 117.167 -0.981 RESID 85 (V): HA 4.654 4.654 4.470 0.184 RESID 85 (V): C 175.879 175.879 175.620 0.259 RESID 85 (V): CA 61.298 61.298 61.733 -0.435 RESID 85 (V): CB 33.130 33.130 32.601 0.529 RESID 85 (V): H 7.699 7.699 7.754 -0.055 RESID 86 (V): N 128.499 128.499 124.800 3.699 RESID 86 (V): HA 4.447 4.447 4.300 0.147 RESID 86 (V): C 173.365 173.365 174.443 -1.078 RESID 86 (V): CA 60.965 60.965 61.280 -0.315 RESID 86 (V): CB 34.987 34.987 33.525 1.462 RESID 86 (V): H 9.043 9.043 9.114 -0.071 RESID 87 (H): N 126.357 126.357 127.711 -1.354 RESID 87 (H): HA 4.996 4.996 5.465 -0.469 RESID 87 (H): C 174.387 174.387 174.176 0.211 RESID 87 (H): CA 55.802 55.802 54.667 1.135 RESID 87 (H): CB 31.179 31.179 31.731 -0.552 RESID 87 (H): H 8.855 8.855 8.847 0.008 RESID 88 (L): N 126.780 126.780 123.904 2.876 RESID 88 (L): HA 4.960 4.960 4.847 0.113 RESID 88 (L): C 173.365 173.365 173.857 -0.492 RESID 88 (L): CA 53.494 53.494 53.516 -0.021 RESID 88 (L): CB 45.187 45.187 44.421 0.766 RESID 88 (L): H 9.016 9.016 7.914 1.102 RESID 89 (L): N 124.435 124.435 122.899 1.536 RESID 89 (L): HA 4.721 4.721 4.673 0.048 RESID 89 (L): C 175.213 175.213 176.392 -1.179 RESID 89 (L): CA 53.661 53.661 54.541 -0.881 RESID 89 (L): CB 45.391 45.391 42.130 3.261 RESID 89 (L): H 7.965 7.965 7.974 -0.009 RESID 90 (L): N 127.444 127.444 116.493 10.951 RESID 90 (L): HA 5.283 5.283 5.372 -0.089 RESID 90 (L): C 173.560 173.560 174.473 -0.913 RESID 90 (L): CA 54.088 54.088 52.261 1.827 RESID 90 (L): CB 45.956 45.956 46.191 -0.235 RESID 90 (L): H 8.909 8.909 8.448 0.461 RESID 91 (E): N 118.954 118.954 119.772 -0.818 RESID 91 (E): HA 5.062 5.062 4.642 0.420 RESID 91 (E): C 176.652 176.652 176.916 -0.264 RESID 91 (E): CA 53.787 53.787 54.395 -0.609 RESID 91 (E): CB 33.846 33.846 32.639 1.207 RESID 91 (E): H 8.813 8.813 8.020 0.793 RESID 92 (K): N 129.055 129.055 127.278 1.777 RESID 92 (K): HA 4.387 4.387 4.189 0.198 RESID 92 (K): C 178.000 178.000 177.618 0.382 RESID 92 (K): CA 56.262 56.262 58.843 -2.582 RESID 92 (K): CB 32.071 32.071 31.097 0.974 RESID 92 (K): H 9.362 9.362 8.628 0.734 RESID 93 (G): N 117.893 117.893 108.191 9.702 RESID 93 (G): C 173.147 173.147 173.179 -0.032 RESID 93 (G): CA 45.173 45.173 44.936 0.237 RESID 93 (G): H 9.698 9.698 8.229 1.469 RESID 94 (Q): N 116.797 116.797 124.051 -7.254 RESID 94 (Q): HA 4.262 4.262 4.047 0.215 RESID 94 (Q): C 175.942 175.942 175.109 0.833 RESID 94 (Q): CA 55.514 55.514 56.138 -0.624 RESID 94 (Q): CB 29.688 29.688 28.259 1.429 RESID 94 (Q): H 8.252 8.252 7.803 0.449 RESID 95 (S): N 118.117 118.117 121.357 -3.240 RESID 95 (S): HA 4.658 4.658 4.774 -0.116 RESID 95 (S): CA 56.588 56.588 55.611 0.977 RESID 95 (S): CB 63.194 63.194 64.015 -0.821 RESID 95 (S): H 8.377 8.377 8.363 0.014 RESID 96 (P): HA 4.477 4.477 4.507 -0.030 RESID 96 (P): C 176.291 176.291 176.901 -0.610 RESID 96 (P): CA 63.511 63.511 62.757 0.754 RESID 96 (P): CB 31.953 31.953 31.622 0.331 N HA C CA CB H RESID 3 (K): 5.448 0.048 ----- -0.275 -0.119 0.793 RESID 4 (P): ----- -0.294 0.073 0.115 0.762 ----- RESID 5 (G): 0.435 ----- 0.346 0.341 ----- 0.447 RESID 6 (D): 0.176 -0.113 0.231 0.919 -0.514 0.328 RESID 7 (I): -1.450 0.976 0.859 0.378 0.490 0.005 RESID 8 (F): 1.182 0.016 -2.354 -0.295 0.054 1.185 RESID 9 (E): -0.183 0.651 0.211 -0.979 1.150 -0.004 RESID 10 (V): 4.109 -0.372 -0.551 1.521 1.256 0.772 RESID 11 (E): 4.308 -0.419 -0.846 0.384 -0.521 -0.519 RESID 12 (L): 1.800 -0.005 -1.517 -1.099 -0.738 0.057 RESID 13 (A): 2.052 0.609 0.407 -1.739 -0.409 0.020 RESID 14 (K): -1.018 -0.365 0.004 0.352 1.302 0.207 RESID 15 (N): 1.120 0.463 ----- -0.909 2.374 -0.229 RESID 16 (D): ----- 0.011 -0.456 0.181 -0.423 ----- RESID 17 (N): -1.490 -0.048 0.142 -0.664 0.733 0.128 RESID 18 (S): -4.503 0.409 ----- -1.508 1.224 0.174 RESID 19 (L): ----- -0.529 -0.543 0.925 0.620 ----- RESID 20 (G): 1.078 ----- 2.757 1.863 ----- 0.560 RESID 21 (I): -4.385 0.425 0.667 1.141 3.330 0.057 RESID 22 (C): 4.424 ----- 3.107 -4.540 5.661 0.209 RESID 23 (V): -0.427 0.200 0.164 -0.685 -0.313 -0.658 RESID 24 (T): 2.401 0.202 -1.700 -0.831 1.023 0.938 RESID 25 (G): 1.881 ----- 0.427 -0.109 ----- 0.016 RESID 26 (G): -1.122 ----- 1.516 -1.721 ----- -0.319 RESID 27 (V): -5.192 0.126 -1.022 1.257 0.833 -0.023 RESID 28 (N): 5.681 0.385 -0.380 -0.493 0.660 0.407 RESID 29 (T): 2.495 0.541 ----- -0.299 1.751 0.395 RESID 30 (S): -1.259 0.447 0.007 -1.548 0.555 -0.047 RESID 31 (V): 0.975 0.277 0.809 0.444 0.530 0.134 RESID 32 (R): -1.592 0.049 ----- -0.381 -0.520 -0.134 RESID 33 (H): ----- 0.101 -0.494 -0.862 -1.129 ----- RESID 34 (G): 2.944 ----- 0.724 1.611 ----- 0.769 RESID 35 (G): -0.741 ----- -2.039 0.561 ----- 0.160 RESID 36 (I): -0.885 -0.105 -0.522 -3.239 -4.224 0.261 RESID 37 (Y): -3.709 -0.022 -0.593 1.377 1.949 0.262 RESID 38 (V): -3.029 -0.265 -0.797 1.386 0.712 0.150 RESID 39 (K): 2.928 0.150 -1.031 -1.116 1.316 1.229 RESID 40 (A): -3.286 -0.124 -0.353 0.275 0.354 0.097 RESID 41 (V): -1.837 0.015 0.308 0.089 -2.288 0.473 RESID 42 (I): 3.350 -0.457 ----- 1.309 1.234 -0.619 RESID 43 (P): ----- -0.171 0.764 1.757 -1.065 ----- RESID 44 (Q): 1.407 -0.001 0.725 1.512 -0.494 0.126 RESID 45 (G): 2.906 ----- 1.518 -0.112 ----- 0.350 RESID 46 (A): -2.379 0.051 2.021 -0.037 -0.106 0.113 RESID 47 (A): -2.824 0.192 1.071 -0.327 0.824 -0.563 RESID 48 (E): 4.848 -0.131 -0.727 0.946 0.220 0.756 RESID 49 (S): -0.795 -0.101 -0.895 0.423 -0.450 -0.242 RESID 50 (D): 0.038 -0.133 0.527 2.148 2.450 -0.565 RESID 51 (G): -4.042 ----- 0.646 0.799 ----- -0.653 RESID 52 (R): -0.688 -0.026 0.626 2.132 2.176 0.045 RESID 53 (I): 2.133 0.140 0.654 1.804 -2.443 0.931 RESID 54 (H): 2.394 -0.025 -0.611 0.995 0.558 1.361 RESID 55 (K): 0.583 -0.600 -0.354 0.726 -0.183 0.158 RESID 56 (G): 3.087 ----- -0.531 0.313 ----- 0.510 RESID 57 (D): -1.389 0.410 -0.281 -0.178 -0.057 0.355 RESID 58 (R): -0.094 -0.488 0.831 0.171 1.083 1.419 RESID 59 (V): 0.067 -0.385 -1.016 -0.783 -0.928 -0.102 RESID 60 (L): -1.359 -0.125 2.072 -0.153 -0.332 0.391 RESID 61 (A): 1.317 -0.210 -0.053 1.813 -0.292 0.369 RESID 62 (V): -0.215 0.190 -0.705 -0.477 0.724 -0.374 RESID 63 (N): 1.406 0.070 -0.005 -0.298 -1.069 1.185 RESID 64 (G): 0.601 ----- -0.450 0.262 ----- 0.678 RESID 65 (V): -0.509 -0.141 0.117 0.291 -0.207 0.219 RESID 66 (S): -2.502 0.122 2.108 -1.125 0.092 -0.073 RESID 67 (L): -2.585 -0.238 0.083 -0.354 -2.239 -0.876 RESID 68 (E): 3.385 -0.159 0.648 0.515 -0.035 0.653 RESID 69 (G): 2.676 ----- -0.623 0.491 ----- 0.498 RESID 70 (A): -1.642 -0.051 3.701 0.695 0.066 -0.129 RESID 71 (T): -0.665 0.130 -1.373 0.378 0.601 0.351 RESID 72 (H): 3.447 -0.367 -0.881 2.139 1.075 0.434 RESID 73 (K): -3.054 -0.085 -0.757 0.305 1.182 0.643 RESID 74 (Q): -1.058 -0.075 1.128 -0.100 0.221 -0.079 RESID 75 (A): -0.264 -0.154 -0.499 0.088 0.439 0.056 RESID 76 (V): -2.535 -0.298 ----- 0.368 -0.222 0.133 RESID 77 (C): ----- ----- -0.189 -3.159 10.321 ----- RESID 78 (T): 1.611 -0.224 0.671 0.999 -0.784 0.044 RESID 79 (L): -0.193 -0.247 ----- 0.503 -0.044 0.059 RESID 80 (R): ----- 0.089 -0.877 -0.581 -0.459 ----- RESID 81 (N): 0.208 0.382 -0.164 0.017 0.147 -0.199 RESID 82 (T): -1.972 -0.324 0.936 -0.424 0.763 -0.136 RESID 83 (G): 2.812 ----- -1.369 0.182 ----- -0.033 RESID 84 (Q): -1.664 -0.160 -1.071 0.049 -0.209 -0.208 RESID 85 (V): -0.981 0.184 0.259 -0.435 0.529 -0.055 RESID 86 (V): 3.699 0.147 -1.078 -0.315 1.462 -0.071 RESID 87 (H): -1.354 -0.469 0.211 1.135 -0.552 0.008 RESID 88 (L): 2.876 0.113 -0.492 -0.021 0.766 1.102 RESID 89 (L): 1.536 0.048 -1.179 -0.881 3.261 -0.009 RESID 90 (L): 10.951 -0.089 -0.913 1.827 -0.235 0.461 RESID 91 (E): -0.818 0.420 -0.264 -0.609 1.207 0.793 RESID 92 (K): 1.777 0.198 0.382 -2.582 0.974 0.734 RESID 93 (G): 9.702 ----- -0.032 0.237 ----- 1.469 RESID 94 (Q): -7.254 0.215 0.833 -0.624 1.429 0.449 RESID 95 (S): -3.240 -0.116 ----- 0.977 -0.821 0.014 RESID 96 (P): ----- -0.030 -0.610 0.754 0.331 ----- DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 86 Average Difference: -0.373 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 106 Average Difference: -0.067 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 86 Average Difference: -0.027 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 95 Average Difference: -0.082 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.765 ppm Count: 82 Average Difference: -0.461 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 86 Average Difference: -0.235 +/- 0.488 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.469 0.005 RESID 2 (P): C 175.857 175.857 176.017 -0.160 RESID 2 (P): CA 62.843 62.843 62.444 0.399 RESID 2 (P): CB 32.268 32.268 32.303 -0.035 RESID 3 (K): N 124.698 124.698 123.937 0.761 RESID 3 (K): HA 4.590 4.590 4.662 -0.072 RESID 3 (K): CA 53.618 53.618 53.267 0.351 RESID 3 (K): CB 31.556 31.556 32.807 -1.251 RESID 3 (K): H 8.952 8.952 8.109 0.843 RESID 4 (P): HA 3.944 3.944 4.163 -0.220 RESID 4 (P): C 177.504 177.504 177.392 0.112 RESID 4 (P): CA 64.544 64.544 63.777 0.767 RESID 4 (P): CB 31.770 31.770 31.378 0.392 RESID 5 (G): N 113.728 113.728 113.786 -0.058 RESID 5 (G): C 174.146 174.146 174.092 0.054 RESID 5 (G): CA 45.033 45.033 44.834 0.199 RESID 5 (G): H 9.011 9.011 8.289 0.722 RESID 6 (D): N 121.776 121.776 121.521 0.255 RESID 6 (D): HA 4.670 4.670 4.715 -0.045 RESID 6 (D): C 175.673 175.673 175.720 -0.047 RESID 6 (D): CA 54.918 54.918 54.029 0.889 RESID 6 (D): CB 41.446 41.446 42.089 -0.643 RESID 6 (D): H 8.468 8.468 7.944 0.524 RESID 7 (I): N 121.570 121.570 123.990 -2.420 RESID 7 (I): HA 5.331 5.331 5.138 0.193 RESID 7 (I): C 176.824 176.824 175.973 0.851 RESID 7 (I): CA 59.601 59.601 60.541 -0.940 RESID 7 (I): CB 38.254 38.254 38.954 -0.700 RESID 7 (I): H 8.362 8.362 8.359 0.003 RESID 8 (F): N 125.816 125.816 125.321 0.495 RESID 8 (F): HA 5.072 5.072 5.096 -0.024 RESID 8 (F): C 171.149 171.149 173.480 -2.331 RESID 8 (F): CA 55.529 55.529 55.350 0.179 RESID 8 (F): CB 41.312 41.312 41.218 0.095 RESID 8 (F): H 9.476 9.476 8.799 0.677 RESID 9 (E): N 118.961 118.961 120.363 -1.402 RESID 9 (E): HA 5.213 5.213 4.416 0.797 RESID 9 (E): C 175.995 175.995 175.852 0.143 RESID 9 (E): CA 53.989 53.989 55.237 -1.248 RESID 9 (E): CB 33.428 33.428 31.884 1.544 RESID 9 (E): H 8.490 8.490 8.498 -0.008 RESID 10 (V): N 119.964 119.964 118.294 1.670 RESID 10 (V): HA 4.137 4.137 4.572 -0.435 RESID 10 (V): C 173.221 173.221 174.071 -0.850 RESID 10 (V): CA 61.091 61.091 59.901 1.190 RESID 10 (V): CB 36.766 36.766 35.771 0.995 RESID 10 (V): H 8.577 8.577 8.007 0.570 RESID 11 (E): N 126.219 126.219 121.975 4.244 RESID 11 (E): HA 4.955 4.955 5.362 -0.407 RESID 11 (E): C 174.538 174.538 175.572 -1.034 RESID 11 (E): CA 54.862 54.862 54.764 0.098 RESID 11 (E): CB 30.836 30.836 31.202 -0.366 RESID 11 (E): H 7.794 7.794 8.321 -0.527 RESID 12 (L): N 126.212 126.212 125.054 1.158 RESID 12 (L): HA 4.646 4.646 4.750 -0.104 RESID 12 (L): C 173.916 173.916 175.579 -1.663 RESID 12 (L): CA 53.137 53.137 53.963 -0.826 RESID 12 (L): CB 46.126 46.126 46.912 -0.786 RESID 12 (L): H 8.848 8.848 8.923 -0.075 RESID 13 (A): N 126.357 126.357 125.101 1.256 RESID 13 (A): HA 5.095 5.095 4.414 0.681 RESID 13 (A): C 177.352 177.352 177.573 -0.221 RESID 13 (A): CA 49.920 49.920 51.264 -1.345 RESID 13 (A): CB 19.377 19.377 19.465 -0.088 RESID 13 (A): H 8.494 8.494 8.409 0.085 RESID 14 (K): N 120.000 120.000 122.886 -2.886 RESID 14 (K): HA 3.752 3.752 4.085 -0.333 RESID 14 (K): C 176.313 176.313 175.774 0.539 RESID 14 (K): CA 57.762 57.762 57.168 0.594 RESID 14 (K): CB 34.469 34.469 32.900 1.569 RESID 14 (K): H 8.496 8.496 8.183 0.313 RESID 15 (N): N 117.473 117.473 115.976 1.497 RESID 15 (N): HA 4.917 4.917 4.467 0.450 RESID 15 (N): CA 52.487 52.487 53.507 -1.020 RESID 15 (N): CB 40.684 40.684 38.248 2.436 RESID 15 (N): H 8.079 8.079 8.326 -0.247 RESID 16 (D): HA 4.259 4.259 4.272 -0.013 RESID 16 (D): C 175.515 175.515 176.289 -0.774 RESID 16 (D): CA 55.520 55.520 54.915 0.605 RESID 16 (D): CB 39.303 39.303 40.403 -1.100 RESID 17 (N): N 110.160 110.160 112.530 -2.370 RESID 17 (N): HA 4.232 4.232 4.227 0.005 RESID 17 (N): C 174.550 174.550 173.849 0.701 RESID 17 (N): CA 54.349 54.349 54.872 -0.523 RESID 17 (N): CB 38.455 38.455 38.627 -0.172 RESID 17 (N): H 8.959 8.959 8.911 0.048 RESID 18 (S): N 112.013 112.013 114.430 -2.417 RESID 18 (S): HA 4.976 4.976 4.697 0.279 RESID 18 (S): CA 56.519 56.519 58.121 -1.602 RESID 18 (S): CB 65.053 65.053 65.124 -0.071 RESID 18 (S): H 7.892 7.892 7.368 0.524 RESID 19 (L): HA 4.256 4.256 4.656 -0.400 RESID 19 (L): C 176.996 176.996 175.335 1.661 RESID 19 (L): CA 55.945 55.945 54.383 1.562 RESID 19 (L): CB 43.178 43.178 44.718 -1.540 RESID 20 (G): N 105.651 105.651 109.006 -3.355 RESID 20 (G): C 176.218 176.218 172.780 3.438 RESID 20 (G): CA 46.868 46.868 45.350 1.518 RESID 20 (G): H 8.804 8.804 8.372 0.432 RESID 21 (I): N 115.348 115.348 123.106 -7.758 RESID 21 (I): HA 4.842 4.842 4.871 -0.029 RESID 21 (I): C 175.987 175.987 175.871 0.116 RESID 21 (I): CA 59.795 59.795 58.383 1.412 RESID 21 (I): CB 42.334 42.334 40.378 1.956 RESID 21 (I): H 7.775 7.775 8.079 -0.304 RESID 22 (C): N 123.503 123.503 124.432 -0.929 RESID 22 (C): C 176.187 176.187 174.198 1.989 RESID 22 (C): CA 53.779 53.779 58.906 -5.127 RESID 22 (C): CB 36.527 36.527 27.974 8.553 RESID 22 (C): H 8.533 8.533 8.447 0.086 RESID 23 (V): N 114.882 114.882 116.640 -1.758 RESID 23 (V): HA 5.448 5.448 5.301 0.147 RESID 23 (V): C 174.219 174.219 174.247 -0.028 RESID 23 (V): CA 59.422 59.422 60.102 -0.680 RESID 23 (V): CB 35.094 35.094 35.762 -0.668 RESID 23 (V): H 7.720 7.720 8.123 -0.403 RESID 24 (T): N 115.462 115.462 114.124 1.338 RESID 24 (T): HA 4.691 4.691 4.508 0.183 RESID 24 (T): C 171.649 171.649 173.156 -1.507 RESID 24 (T): CA 59.560 59.560 60.582 -1.022 RESID 24 (T): CB 70.573 70.573 70.203 0.370 RESID 24 (T): H 9.175 9.175 8.197 0.978 RESID 25 (G): N 111.734 111.734 109.920 1.814 RESID 25 (G): C 174.216 174.216 174.007 0.209 RESID 25 (G): CA 44.664 44.664 44.770 -0.106 RESID 25 (G): H 8.323 8.323 8.310 0.013 RESID 26 (G): N 107.524 107.524 109.063 -1.539 RESID 26 (G): C 176.306 176.306 175.077 1.229 RESID 26 (G): CA 43.770 43.770 45.721 -1.951 RESID 26 (G): H 7.541 7.541 7.905 -0.364 RESID 27 (V): N 116.903 116.903 124.582 -7.679 RESID 27 (V): HA 4.128 4.128 4.015 0.113 RESID 27 (V): C 175.716 175.716 176.168 -0.452 RESID 27 (V): CA 63.894 63.894 63.739 0.155 RESID 27 (V): CB 31.963 31.963 31.342 0.621 RESID 27 (V): H 8.055 8.055 8.120 -0.065 RESID 28 (N): N 117.840 117.840 111.332 6.508 RESID 28 (N): HA 4.803 4.803 4.480 0.323 RESID 28 (N): C 174.846 174.846 174.851 -0.005 RESID 28 (N): CA 53.480 53.480 54.142 -0.662 RESID 28 (N): CB 37.754 37.754 37.344 0.410 RESID 28 (N): H 8.779 8.779 8.480 0.299 RESID 29 (T): N 111.408 111.408 111.148 0.260 RESID 29 (T): HA 4.690 4.690 4.185 0.505 RESID 29 (T): CA 61.624 61.624 62.115 -0.491 RESID 29 (T): CB 70.939 70.939 69.033 1.906 RESID 29 (T): H 7.857 7.857 7.564 0.292 RESID 30 (S): N 113.816 113.816 114.467 -0.651 RESID 30 (S): HA 4.537 4.537 4.064 0.473 RESID 30 (S): C 174.867 174.867 174.790 0.077 RESID 30 (S): CA 58.369 58.369 60.685 -2.316 RESID 30 (S): CB 63.547 63.547 62.578 0.969 RESID 30 (S): H 8.438 8.438 8.631 -0.193 RESID 31 (V): N 118.013 118.013 116.768 1.245 RESID 31 (V): HA 4.098 4.098 3.716 0.382 RESID 31 (V): C 176.528 176.528 176.816 -0.288 RESID 31 (V): CA 62.070 62.070 62.581 -0.511 RESID 31 (V): CB 32.507 32.507 31.964 0.543 RESID 31 (V): H 7.567 7.567 7.425 0.142 RESID 32 (R): N 124.719 124.719 126.644 -1.925 RESID 32 (R): HA 4.007 4.007 4.013 -0.006 RESID 32 (R): CA 58.009 58.009 58.726 -0.717 RESID 32 (R): CB 29.571 29.571 29.529 0.042 RESID 32 (R): H 8.501 8.501 8.591 -0.090 RESID 33 (H): HA 4.577 4.577 4.465 0.112 RESID 33 (H): C 175.064 175.064 175.588 -0.524 RESID 33 (H): CA 56.814 56.814 56.332 0.482 RESID 33 (H): CB 29.091 29.091 30.961 -1.870 RESID 34 (G): N 109.357 109.357 107.806 1.551 RESID 34 (G): C 174.616 174.616 172.842 1.774 RESID 34 (G): CA 46.594 46.594 45.255 1.339 RESID 34 (G): H 8.469 8.469 7.740 0.729 RESID 35 (G): N 104.989 104.989 105.856 -0.867 RESID 35 (G): C 170.518 170.518 173.458 -2.940 RESID 35 (G): CA 44.641 44.641 43.552 1.089 RESID 35 (G): H 7.787 7.787 7.692 0.095 RESID 36 (I): N 119.808 119.808 121.513 -1.705 RESID 36 (I): HA 4.746 4.746 4.809 -0.063 RESID 36 (I): C 174.616 174.616 175.242 -0.626 RESID 36 (I): CA 56.955 56.955 60.128 -3.173 RESID 36 (I): CB 35.618 35.618 37.479 -1.861 RESID 36 (I): H 8.362 8.362 7.958 0.404 RESID 37 (Y): N 123.168 123.168 127.411 -4.243 RESID 37 (Y): HA 5.268 5.268 4.932 0.336 RESID 37 (Y): C 176.069 176.069 176.495 -0.426 RESID 37 (Y): CA 55.959 55.959 56.269 -0.310 RESID 37 (Y): CB 42.436 42.436 41.014 1.422 RESID 37 (Y): H 8.904 8.904 9.082 -0.178 RESID 38 (V): N 120.273 120.273 122.569 -2.296 RESID 38 (V): HA 3.799 3.799 4.077 -0.278 RESID 38 (V): C 175.886 175.886 176.641 -0.755 RESID 38 (V): CA 64.084 64.084 62.861 1.223 RESID 38 (V): CB 31.444 31.444 30.853 0.591 RESID 38 (V): H 9.230 9.230 9.167 0.063 RESID 39 (K): N 133.619 133.619 130.503 3.116 RESID 39 (K): HA 4.389 4.389 4.168 0.221 RESID 39 (K): C 174.763 174.763 175.739 -0.976 RESID 39 (K): CA 56.536 56.536 57.714 -1.178 RESID 39 (K): CB 34.539 34.539 33.161 1.378 RESID 39 (K): H 9.584 9.584 8.538 1.046 RESID 40 (A): N 117.459 117.459 117.914 -0.455 RESID 40 (A): HA 4.504 4.504 4.474 0.030 RESID 40 (A): C 174.686 174.686 174.670 0.016 RESID 40 (A): CA 51.897 51.897 52.061 -0.164 RESID 40 (A): CB 22.245 22.245 21.500 0.745 RESID 40 (A): H 7.584 7.584 7.326 0.258 RESID 41 (V): N 120.599 120.599 120.167 0.432 RESID 41 (V): HA 4.379 4.379 4.424 -0.045 RESID 41 (V): C 175.714 175.714 175.553 0.161 RESID 41 (V): CA 61.149 61.149 61.411 -0.262 RESID 41 (V): CB 32.506 32.506 34.858 -2.352 RESID 41 (V): H 8.747 8.747 8.481 0.266 RESID 42 (I): N 127.775 127.775 123.822 3.953 RESID 42 (I): HA 4.127 4.127 4.626 -0.499 RESID 42 (I): CA 58.826 58.826 57.687 1.139 RESID 42 (I): CB 38.216 38.216 36.959 1.257 RESID 42 (I): H 7.827 7.827 8.609 -0.782 RESID 43 (P): HA 4.475 4.475 4.417 0.058 RESID 43 (P): C 177.234 177.234 176.418 0.816 RESID 43 (P): CA 64.177 64.177 62.870 1.307 RESID 43 (P): CB 31.801 31.801 32.466 -0.665 RESID 44 (Q): N 116.932 116.932 112.501 4.431 RESID 44 (Q): HA 3.848 3.848 3.994 -0.146 RESID 44 (Q): C 175.628 175.628 176.196 -0.568 RESID 44 (Q): CA 58.141 58.141 57.636 0.504 RESID 44 (Q): CB 26.441 26.441 27.419 -0.979 RESID 44 (Q): H 9.388 9.388 8.611 0.777 RESID 45 (G): N 106.131 106.131 105.658 0.473 RESID 45 (G): C 174.404 174.404 173.662 0.742 RESID 45 (G): CA 44.658 44.658 43.874 0.784 RESID 45 (G): H 7.875 7.875 7.263 0.612 RESID 46 (A): N 121.011 121.011 123.485 -2.474 RESID 46 (A): HA 4.051 4.051 4.006 0.045 RESID 46 (A): C 180.673 180.673 179.024 1.649 RESID 46 (A): CA 55.045 55.045 55.589 -0.544 RESID 46 (A): CB 18.508 18.508 18.502 0.006 RESID 46 (A): H 9.017 9.017 8.945 0.072 RESID 47 (A): N 118.848 118.848 121.516 -2.668 RESID 47 (A): HA 4.068 4.068 3.887 0.181 RESID 47 (A): C 180.699 180.699 179.728 0.971 RESID 47 (A): CA 54.917 54.917 55.153 -0.236 RESID 47 (A): CB 18.630 18.630 17.938 0.692 RESID 47 (A): H 7.754 7.754 8.198 -0.444 RESID 48 (E): N 124.400 124.400 119.225 5.175 RESID 48 (E): HA 3.823 3.823 3.993 -0.170 RESID 48 (E): C 178.174 178.174 178.895 -0.721 RESID 48 (E): CA 59.909 59.909 58.547 1.362 RESID 48 (E): CB 29.759 29.759 29.273 0.486 RESID 48 (E): H 9.317 9.317 8.527 0.790 RESID 49 (S): N 113.388 113.388 114.029 -0.641 RESID 49 (S): HA 4.100 4.100 4.208 -0.108 RESID 49 (S): C 175.693 175.693 176.415 -0.722 RESID 49 (S): CA 61.233 61.233 60.656 0.577 RESID 49 (S): CB 62.780 62.780 63.351 -0.571 RESID 49 (S): H 8.115 8.115 8.370 -0.255 RESID 50 (D): N 120.047 120.047 119.742 0.305 RESID 50 (D): HA 4.378 4.378 4.605 -0.227 RESID 50 (D): C 177.650 177.650 177.200 0.450 RESID 50 (D): CA 57.214 57.214 54.141 3.073 RESID 50 (D): CB 44.241 44.241 41.863 2.378 RESID 50 (D): H 7.609 7.609 8.126 -0.517 RESID 51 (G): N 102.979 102.979 107.515 -4.536 RESID 51 (G): C 174.977 174.977 174.674 0.303 RESID 51 (G): CA 46.352 46.352 45.677 0.675 RESID 51 (G): H 7.372 7.372 8.056 -0.684 RESID 52 (R): N 117.579 117.579 118.117 -0.538 RESID 52 (R): HA 4.314 4.314 4.443 -0.129 RESID 52 (R): C 175.886 175.886 175.491 0.395 RESID 52 (R): CA 57.894 57.894 55.804 2.090 RESID 52 (R): CB 33.246 33.246 30.874 2.372 RESID 52 (R): H 7.966 7.966 7.826 0.140 RESID 53 (I): N 120.155 120.155 118.164 1.991 RESID 53 (I): HA 4.236 4.236 4.237 -0.001 RESID 53 (I): C 173.773 173.773 173.244 0.529 RESID 53 (I): CA 61.405 61.405 59.781 1.624 RESID 53 (I): CB 39.641 39.641 42.319 -2.678 RESID 53 (I): H 8.225 8.225 7.295 0.930 RESID 54 (H): N 123.751 123.751 121.375 2.376 RESID 54 (H): HA 4.790 4.790 4.918 -0.128 RESID 54 (H): C 173.696 173.696 174.824 -1.128 RESID 54 (H): CA 54.844 54.844 54.463 0.381 RESID 54 (H): CB 33.566 33.566 33.480 0.086 RESID 54 (H): H 9.061 9.061 8.450 0.611 RESID 55 (K): N 120.590 120.590 120.826 -0.236 RESID 55 (K): HA 3.626 3.626 4.154 -0.528 RESID 55 (K): C 176.916 176.916 177.646 -0.730 RESID 55 (K): CA 58.304 58.304 57.610 0.694 RESID 55 (K): CB 32.421 32.421 32.625 -0.204 RESID 55 (K): H 8.670 8.670 8.561 0.109 RESID 56 (G): N 114.645 114.645 113.116 1.529 RESID 56 (G): C 174.438 174.438 174.465 -0.027 RESID 56 (G): CA 44.762 44.762 44.968 -0.206 RESID 56 (G): H 9.201 9.201 9.222 -0.021 RESID 57 (D): N 121.982 121.982 122.939 -0.957 RESID 57 (D): HA 4.887 4.887 4.573 0.314 RESID 57 (D): C 174.623 174.623 174.570 0.053 RESID 57 (D): CA 55.836 55.836 55.322 0.514 RESID 57 (D): CB 41.083 41.083 41.217 -0.134 RESID 57 (D): H 8.058 8.058 7.566 0.492 RESID 58 (R): N 123.240 123.240 121.222 2.018 RESID 58 (R): HA 4.615 4.615 4.681 -0.066 RESID 58 (R): C 175.573 175.573 174.521 1.052 RESID 58 (R): CA 54.521 54.521 53.887 0.634 RESID 58 (R): CB 33.701 33.701 32.745 0.956 RESID 58 (R): H 9.078 9.078 8.777 0.301 RESID 59 (V): N 126.202 126.202 126.035 0.167 RESID 59 (V): HA 3.863 3.863 4.284 -0.421 RESID 59 (V): C 174.458 174.458 175.269 -0.811 RESID 59 (V): CA 62.203 62.203 62.908 -0.705 RESID 59 (V): CB 30.998 30.998 31.825 -0.827 RESID 59 (V): H 8.897 8.897 8.880 0.017 RESID 60 (L): N 127.163 127.163 128.203 -1.040 RESID 60 (L): HA 4.296 4.296 4.363 -0.067 RESID 60 (L): C 178.289 178.289 176.360 1.929 RESID 60 (L): CA 56.054 56.054 56.319 -0.265 RESID 60 (L): CB 42.612 42.612 42.942 -0.330 RESID 60 (L): H 9.213 9.213 8.645 0.568 RESID 61 (A): N 118.886 118.886 117.293 1.593 RESID 61 (A): HA 4.954 4.954 5.010 -0.056 RESID 61 (A): C 175.288 175.288 175.300 -0.012 RESID 61 (A): CA 52.279 52.279 50.450 1.829 RESID 61 (A): CB 22.096 22.096 22.334 -0.238 RESID 61 (A): H 7.741 7.741 7.287 0.454 RESID 62 (V): N 119.929 119.929 120.360 -0.431 RESID 62 (V): HA 4.450 4.450 4.241 0.209 RESID 62 (V): C 175.323 175.323 175.958 -0.635 RESID 62 (V): CA 60.418 60.418 60.866 -0.448 RESID 62 (V): CB 34.050 34.050 33.106 0.944 RESID 62 (V): H 8.256 8.256 8.028 0.228 RESID 63 (N): N 128.933 128.933 126.705 2.228 RESID 63 (N): HA 4.545 4.545 4.406 0.139 RESID 63 (N): C 175.197 175.197 175.538 -0.341 RESID 63 (N): CA 54.168 54.168 54.521 -0.353 RESID 63 (N): CB 36.896 36.896 38.053 -1.157 RESID 63 (N): H 10.392 10.392 8.880 1.512 RESID 64 (G): N 103.413 103.413 102.771 0.642 RESID 64 (G): C 173.872 173.872 174.249 -0.377 RESID 64 (G): CA 45.171 45.171 44.886 0.285 RESID 64 (G): H 9.085 9.085 8.030 1.055 RESID 65 (V): N 123.643 123.643 124.965 -1.322 RESID 65 (V): HA 3.948 3.948 3.964 -0.016 RESID 65 (V): C 175.645 175.645 175.729 -0.084 RESID 65 (V): CA 62.136 62.136 62.510 -0.374 RESID 65 (V): CB 31.640 31.640 31.749 -0.109 RESID 65 (V): H 8.028 8.028 7.801 0.227 RESID 66 (S): N 120.923 120.923 124.450 -3.527 RESID 66 (S): HA 4.334 4.334 4.221 0.113 RESID 66 (S): C 176.388 176.388 173.968 2.420 RESID 66 (S): CA 58.342 58.342 59.683 -1.341 RESID 66 (S): CB 63.562 63.562 63.145 0.417 RESID 66 (S): H 8.647 8.647 8.716 -0.069 RESID 67 (L): N 125.116 125.116 126.466 -1.350 RESID 67 (L): HA 4.438 4.438 4.595 -0.157 RESID 67 (L): C 176.462 176.462 176.179 0.283 RESID 67 (L): CA 53.732 53.732 54.139 -0.407 RESID 67 (L): CB 40.890 40.890 42.640 -1.750 RESID 67 (L): H 8.292 8.292 8.035 0.257 RESID 68 (E): N 123.552 123.552 118.843 4.709 RESID 68 (E): HA 4.035 4.035 4.044 -0.009 RESID 68 (E): C 177.767 177.767 177.069 0.698 RESID 68 (E): CA 58.571 58.571 57.263 1.308 RESID 68 (E): CB 29.052 29.052 29.258 -0.206 RESID 68 (E): H 8.305 8.305 7.885 0.420 RESID 69 (G): N 115.496 115.496 113.111 2.385 RESID 69 (G): C 173.618 173.618 174.018 -0.400 RESID 69 (G): CA 45.396 45.396 44.770 0.626 RESID 69 (G): H 8.977 8.977 8.595 0.382 RESID 70 (A): N 121.999 121.999 124.723 -2.724 RESID 70 (A): HA 4.502 4.502 4.633 -0.131 RESID 70 (A): C 179.820 179.820 177.067 2.753 RESID 70 (A): CA 52.415 52.415 51.472 0.943 RESID 70 (A): CB 19.638 19.638 20.644 -1.006 RESID 70 (A): H 7.807 7.807 7.890 -0.083 RESID 71 (T): N 111.294 111.294 113.932 -2.638 RESID 71 (T): HA 4.515 4.515 4.474 0.041 RESID 71 (T): C 174.717 174.717 176.409 -1.692 RESID 71 (T): CA 60.692 60.692 60.910 -0.218 RESID 71 (T): CB 71.274 71.274 70.653 0.621 RESID 71 (T): H 8.222 8.222 8.612 -0.390 RESID 72 (H): N 121.871 121.871 118.624 3.247 RESID 72 (H): HA 3.860 3.860 4.285 -0.425 RESID 72 (H): C 176.702 176.702 177.450 -0.748 RESID 72 (H): CA 61.983 61.983 59.598 2.385 RESID 72 (H): CB 30.047 30.047 29.131 0.916 RESID 72 (H): H 9.217 9.217 8.955 0.262 RESID 73 (K): N 116.941 116.941 119.732 -2.791 RESID 73 (K): HA 3.824 3.824 3.725 0.099 RESID 73 (K): C 178.288 178.288 179.040 -0.752 RESID 73 (K): CA 59.350 59.350 59.541 -0.191 RESID 73 (K): CB 32.811 32.811 31.696 1.115 RESID 73 (K): H 8.429 8.429 7.327 1.102 RESID 74 (Q): N 116.915 116.915 118.331 -1.416 RESID 74 (Q): HA 3.869 3.869 3.942 -0.073 RESID 74 (Q): C 179.732 179.732 178.564 1.168 RESID 74 (Q): CA 58.599 58.599 58.615 -0.016 RESID 74 (Q): CB 28.351 28.351 28.420 -0.069 RESID 74 (Q): H 7.660 7.660 7.672 -0.012 RESID 75 (A): N 122.673 122.673 121.687 0.986 RESID 75 (A): HA 3.788 3.788 4.014 -0.226 RESID 75 (A): C 179.078 179.078 179.303 -0.225 RESID 75 (A): CA 55.566 55.566 55.345 0.221 RESID 75 (A): CB 18.851 18.851 18.297 0.554 RESID 75 (A): H 8.379 8.379 8.102 0.277 RESID 76 (V): N 112.831 112.831 118.398 -5.567 RESID 76 (V): HA 3.505 3.505 3.714 -0.209 RESID 76 (V): CA 65.895 65.895 66.192 -0.297 RESID 76 (V): CB 30.691 30.691 31.512 -0.821 RESID 76 (V): H 8.239 8.239 7.510 0.729 RESID 77 (C): C 177.150 177.150 177.437 -0.287 RESID 77 (C): CA 60.391 60.391 63.874 -3.483 RESID 77 (C): CB 35.782 35.782 25.452 10.330 RESID 78 (T): N 117.507 117.507 116.996 0.511 RESID 78 (T): HA 3.858 3.858 4.017 -0.159 RESID 78 (T): C 176.460 176.460 175.844 0.616 RESID 78 (T): CA 67.123 67.123 66.467 0.656 RESID 78 (T): CB 68.123 68.123 68.730 -0.607 RESID 78 (T): H 8.015 8.015 8.164 -0.149 RESID 79 (L): N 119.666 119.666 120.233 -0.567 RESID 79 (L): HA 3.750 3.750 3.984 -0.234 RESID 79 (L): CA 58.190 58.190 57.833 0.357 RESID 79 (L): CB 42.072 42.072 41.709 0.363 RESID 79 (L): H 7.984 7.984 7.695 0.289 RESID 80 (R): HA 4.197 4.197 4.082 0.115 RESID 80 (R): C 177.750 177.750 178.621 -0.871 RESID 80 (R): CA 58.307 58.307 58.440 -0.133 RESID 80 (R): CB 30.092 30.092 29.943 0.149 RESID 81 (N): N 119.843 119.843 119.180 0.663 RESID 81 (N): HA 4.984 4.984 4.639 0.345 RESID 81 (N): C 174.819 174.819 175.090 -0.271 RESID 81 (N): CA 53.113 53.113 53.745 -0.631 RESID 81 (N): CB 37.668 37.668 37.148 0.520 RESID 81 (N): H 7.648 7.648 8.057 -0.409 RESID 82 (T): N 109.907 109.907 111.266 -1.359 RESID 82 (T): HA 4.447 4.447 4.663 -0.216 RESID 82 (T): C 175.114 175.114 174.130 0.984 RESID 82 (T): CA 59.944 59.944 60.464 -0.520 RESID 82 (T): CB 72.611 72.611 71.794 0.817 RESID 82 (T): H 7.668 7.668 7.765 -0.097 RESID 83 (G): N 109.505 109.505 106.460 3.045 RESID 83 (G): C 173.467 173.467 174.928 -1.461 RESID 83 (G): CA 44.092 44.092 44.164 -0.072 RESID 83 (G): H 8.421 8.421 8.364 0.057 RESID 84 (Q): N 117.276 117.276 119.005 -1.729 RESID 84 (Q): HA 3.963 3.963 4.134 -0.171 RESID 84 (Q): C 175.254 175.254 175.794 -0.540 RESID 84 (Q): CA 58.443 58.443 58.361 0.083 RESID 84 (Q): CB 28.973 28.973 28.870 0.103 RESID 84 (Q): H 8.224 8.224 8.503 -0.279 RESID 85 (V): N 116.186 116.186 116.989 -0.803 RESID 85 (V): HA 4.654 4.654 4.430 0.224 RESID 85 (V): C 175.879 175.879 175.296 0.583 RESID 85 (V): CA 61.298 61.298 61.891 -0.593 RESID 85 (V): CB 33.130 33.130 32.925 0.205 RESID 85 (V): H 7.699 7.699 7.699 0.000 RESID 86 (V): N 128.499 128.499 125.658 2.841 RESID 86 (V): HA 4.447 4.447 4.379 0.068 RESID 86 (V): C 173.365 173.365 174.625 -1.260 RESID 86 (V): CA 60.965 60.965 60.867 0.098 RESID 86 (V): CB 34.987 34.987 33.639 1.348 RESID 86 (V): H 9.043 9.043 9.182 -0.140 RESID 87 (H): N 126.357 126.357 125.108 1.249 RESID 87 (H): HA 4.996 4.996 5.638 -0.642 RESID 87 (H): C 174.387 174.387 174.612 -0.225 RESID 87 (H): CA 55.802 55.802 53.896 1.906 RESID 87 (H): CB 31.179 31.179 31.375 -0.196 RESID 87 (H): H 8.855 8.855 8.751 0.104 RESID 88 (L): N 126.780 126.780 119.996 6.784 RESID 88 (L): HA 4.960 4.960 4.964 -0.004 RESID 88 (L): C 173.365 173.365 174.332 -0.967 RESID 88 (L): CA 53.494 53.494 53.948 -0.454 RESID 88 (L): CB 45.187 45.187 44.879 0.308 RESID 88 (L): H 9.016 9.016 8.104 0.912 RESID 89 (L): N 124.435 124.435 122.939 1.496 RESID 89 (L): HA 4.721 4.721 4.744 -0.023 RESID 89 (L): C 175.213 175.213 176.405 -1.192 RESID 89 (L): CA 53.661 53.661 54.423 -0.762 RESID 89 (L): CB 45.391 45.391 42.226 3.165 RESID 89 (L): H 7.965 7.965 7.982 -0.017 RESID 90 (L): N 127.444 127.444 121.668 5.776 RESID 90 (L): HA 5.283 5.283 5.026 0.257 RESID 90 (L): C 173.560 173.560 175.682 -2.122 RESID 90 (L): CA 54.088 54.088 52.196 1.892 RESID 90 (L): CB 45.956 45.956 43.049 2.907 RESID 90 (L): H 8.909 8.909 8.642 0.267 RESID 91 (E): N 118.954 118.954 120.620 -1.666 RESID 91 (E): HA 5.062 5.062 4.990 0.072 RESID 91 (E): C 176.652 176.652 176.007 0.645 RESID 91 (E): CA 53.787 53.787 54.088 -0.301 RESID 91 (E): CB 33.846 33.846 33.354 0.492 RESID 91 (E): H 8.813 8.813 9.111 -0.298 RESID 92 (K): N 129.055 129.055 126.574 2.481 RESID 92 (K): HA 4.387 4.387 4.500 -0.113 RESID 92 (K): C 178.000 178.000 177.105 0.895 RESID 92 (K): CA 56.262 56.262 56.911 -0.649 RESID 92 (K): CB 32.071 32.071 32.512 -0.441 RESID 92 (K): H 9.362 9.362 8.885 0.477 RESID 93 (G): N 117.893 117.893 108.825 9.068 RESID 93 (G): C 173.147 173.147 173.293 -0.146 RESID 93 (G): CA 45.173 45.173 43.540 1.633 RESID 93 (G): H 9.698 9.698 9.060 0.638 RESID 94 (Q): N 116.797 116.797 116.186 0.611 RESID 94 (Q): HA 4.262 4.262 4.045 0.217 RESID 94 (Q): C 175.942 175.942 174.570 1.372 RESID 94 (Q): CA 55.514 55.514 56.385 -0.871 RESID 94 (Q): CB 29.688 29.688 27.932 1.756 RESID 94 (Q): H 8.252 8.252 8.816 -0.564 RESID 95 (S): N 118.117 118.117 114.318 3.799 RESID 95 (S): HA 4.658 4.658 4.803 -0.145 RESID 95 (S): CA 56.588 56.588 55.642 0.946 RESID 95 (S): CB 63.194 63.194 64.089 -0.895 RESID 95 (S): H 8.377 8.377 8.152 0.225 RESID 96 (P): HA 4.477 4.477 4.454 0.023 RESID 96 (P): C 176.291 176.291 175.966 0.325 RESID 96 (P): CA 63.511 63.511 62.881 0.630 RESID 96 (P): CB 31.953 31.953 31.409 0.544 N HA C CA CB H RESID 3 (K): 0.761 -0.072 ----- 0.351 -1.251 0.843 RESID 4 (P): ----- -0.220 0.112 0.767 0.392 ----- RESID 5 (G): -0.058 ----- 0.054 0.199 ----- 0.722 RESID 6 (D): 0.255 -0.045 -0.047 0.889 -0.643 0.524 RESID 7 (I): -2.420 0.193 0.851 -0.940 -0.700 0.003 RESID 8 (F): 0.495 -0.024 -2.331 0.179 0.095 0.677 RESID 9 (E): -1.402 0.797 0.143 -1.248 1.544 -0.008 RESID 10 (V): 1.670 -0.435 -0.850 1.190 0.995 0.570 RESID 11 (E): 4.244 -0.407 -1.034 0.098 -0.366 -0.527 RESID 12 (L): 1.158 -0.104 -1.663 -0.826 -0.786 -0.075 RESID 13 (A): 1.256 0.681 -0.221 -1.345 -0.088 0.085 RESID 14 (K): -2.886 -0.333 0.539 0.594 1.569 0.313 RESID 15 (N): 1.497 0.450 ----- -1.020 2.436 -0.247 RESID 16 (D): ----- -0.013 -0.774 0.605 -1.100 ----- RESID 17 (N): -2.370 0.005 0.701 -0.523 -0.172 0.048 RESID 18 (S): -2.417 0.279 ----- -1.602 -0.071 0.524 RESID 19 (L): ----- -0.400 1.661 1.562 -1.540 ----- RESID 20 (G): -3.355 ----- 3.438 1.518 ----- 0.432 RESID 21 (I): -7.758 -0.029 0.116 1.412 1.956 -0.304 RESID 22 (C): -0.929 ----- 1.989 -5.127 8.553 0.086 RESID 23 (V): -1.758 0.147 -0.028 -0.680 -0.668 -0.403 RESID 24 (T): 1.338 0.183 -1.507 -1.022 0.370 0.978 RESID 25 (G): 1.814 ----- 0.209 -0.106 ----- 0.013 RESID 26 (G): -1.539 ----- 1.229 -1.951 ----- -0.364 RESID 27 (V): -7.679 0.113 -0.452 0.155 0.621 -0.065 RESID 28 (N): 6.508 0.323 -0.005 -0.662 0.410 0.299 RESID 29 (T): 0.260 0.505 ----- -0.491 1.906 0.292 RESID 30 (S): -0.651 0.473 0.077 -2.316 0.969 -0.193 RESID 31 (V): 1.245 0.382 -0.288 -0.511 0.543 0.142 RESID 32 (R): -1.925 -0.006 ----- -0.717 0.042 -0.090 RESID 33 (H): ----- 0.112 -0.524 0.482 -1.870 ----- RESID 34 (G): 1.551 ----- 1.774 1.339 ----- 0.729 RESID 35 (G): -0.867 ----- -2.940 1.089 ----- 0.095 RESID 36 (I): -1.705 -0.063 -0.626 -3.173 -1.861 0.404 RESID 37 (Y): -4.243 0.336 -0.426 -0.310 1.422 -0.178 RESID 38 (V): -2.296 -0.278 -0.755 1.223 0.591 0.063 RESID 39 (K): 3.116 0.221 -0.976 -1.178 1.378 1.046 RESID 40 (A): -0.455 0.030 0.016 -0.164 0.745 0.258 RESID 41 (V): 0.432 -0.045 0.161 -0.262 -2.352 0.266 RESID 42 (I): 3.953 -0.499 ----- 1.139 1.257 -0.782 RESID 43 (P): ----- 0.058 0.816 1.307 -0.665 ----- RESID 44 (Q): 4.431 -0.146 -0.568 0.504 -0.979 0.777 RESID 45 (G): 0.473 ----- 0.742 0.784 ----- 0.612 RESID 46 (A): -2.474 0.045 1.649 -0.544 0.006 0.072 RESID 47 (A): -2.668 0.181 0.971 -0.236 0.692 -0.444 RESID 48 (E): 5.175 -0.170 -0.721 1.362 0.486 0.790 RESID 49 (S): -0.641 -0.108 -0.722 0.577 -0.571 -0.255 RESID 50 (D): 0.305 -0.227 0.450 3.073 2.378 -0.517 RESID 51 (G): -4.536 ----- 0.303 0.675 ----- -0.684 RESID 52 (R): -0.538 -0.129 0.395 2.090 2.372 0.140 RESID 53 (I): 1.991 -0.001 0.529 1.624 -2.678 0.930 RESID 54 (H): 2.376 -0.128 -1.128 0.381 0.086 0.611 RESID 55 (K): -0.236 -0.528 -0.730 0.694 -0.204 0.109 RESID 56 (G): 1.529 ----- -0.027 -0.206 ----- -0.021 RESID 57 (D): -0.957 0.314 0.053 0.514 -0.134 0.492 RESID 58 (R): 2.018 -0.066 1.052 0.634 0.956 0.301 RESID 59 (V): 0.167 -0.421 -0.811 -0.705 -0.827 0.017 RESID 60 (L): -1.040 -0.067 1.929 -0.265 -0.330 0.568 RESID 61 (A): 1.593 -0.056 -0.012 1.829 -0.238 0.454 RESID 62 (V): -0.431 0.209 -0.635 -0.448 0.944 0.228 RESID 63 (N): 2.228 0.139 -0.341 -0.353 -1.157 1.512 RESID 64 (G): 0.642 ----- -0.377 0.285 ----- 1.055 RESID 65 (V): -1.322 -0.016 -0.084 -0.374 -0.109 0.227 RESID 66 (S): -3.527 0.113 2.420 -1.341 0.417 -0.069 RESID 67 (L): -1.350 -0.157 0.283 -0.407 -1.750 0.257 RESID 68 (E): 4.709 -0.009 0.698 1.308 -0.206 0.420 RESID 69 (G): 2.385 ----- -0.400 0.626 ----- 0.382 RESID 70 (A): -2.724 -0.131 2.753 0.943 -1.006 -0.083 RESID 71 (T): -2.638 0.041 -1.692 -0.218 0.621 -0.390 RESID 72 (H): 3.247 -0.425 -0.748 2.385 0.916 0.262 RESID 73 (K): -2.791 0.099 -0.752 -0.191 1.115 1.102 RESID 74 (Q): -1.416 -0.073 1.168 -0.016 -0.069 -0.012 RESID 75 (A): 0.986 -0.226 -0.225 0.221 0.554 0.277 RESID 76 (V): -5.567 -0.209 ----- -0.297 -0.821 0.729 RESID 77 (C): ----- ----- -0.287 -3.483 10.330 ----- RESID 78 (T): 0.511 -0.159 0.616 0.656 -0.607 -0.149 RESID 79 (L): -0.567 -0.234 ----- 0.357 0.363 0.289 RESID 80 (R): ----- 0.115 -0.871 -0.133 0.149 ----- RESID 81 (N): 0.663 0.345 -0.271 -0.631 0.520 -0.409 RESID 82 (T): -1.359 -0.216 0.984 -0.520 0.817 -0.097 RESID 83 (G): 3.045 ----- -1.461 -0.072 ----- 0.057 RESID 84 (Q): -1.729 -0.171 -0.540 0.083 0.103 -0.279 RESID 85 (V): -0.803 0.224 0.583 -0.593 0.205 0.000 RESID 86 (V): 2.841 0.068 -1.260 0.098 1.348 -0.140 RESID 87 (H): 1.249 -0.642 -0.225 1.906 -0.196 0.104 RESID 88 (L): 6.784 -0.004 -0.967 -0.454 0.308 0.912 RESID 89 (L): 1.496 -0.023 -1.192 -0.762 3.165 -0.017 RESID 90 (L): 5.776 0.257 -2.122 1.892 2.907 0.267 RESID 91 (E): -1.666 0.072 0.645 -0.301 0.492 -0.298 RESID 92 (K): 2.481 -0.113 0.895 -0.649 -0.441 0.477 RESID 93 (G): 9.068 ----- -0.146 1.633 ----- 0.638 RESID 94 (Q): 0.611 0.217 1.372 -0.871 1.756 -0.564 RESID 95 (S): 3.799 -0.145 ----- 0.946 -0.895 0.225 RESID 96 (P): ----- 0.023 0.325 0.630 0.544 ----- DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 86 Average Difference: -0.191 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 106 Average Difference: -0.047 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 86 Average Difference: 0.003 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 95 Average Difference: -0.052 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 82 Average Difference: -0.426 +/- 1.832 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 86 Average Difference: -0.198 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.876 -0.402 RESID 2 (P): C 175.857 175.857 175.528 0.329 RESID 2 (P): CA 62.843 62.843 62.984 -0.142 RESID 2 (P): CB 32.268 32.268 33.123 -0.855 RESID 3 (K): N 124.698 124.698 118.845 5.853 RESID 3 (K): HA 4.590 4.590 4.687 -0.097 RESID 3 (K): CA 53.618 53.618 53.580 0.038 RESID 3 (K): CB 31.556 31.556 32.221 -0.665 RESID 3 (K): H 8.952 8.952 8.229 0.723 RESID 4 (P): HA 3.944 3.944 4.132 -0.188 RESID 4 (P): C 177.504 177.504 177.385 0.119 RESID 4 (P): CA 64.544 64.544 64.112 0.432 RESID 4 (P): CB 31.770 31.770 31.756 0.014 RESID 5 (G): N 113.728 113.728 112.155 1.573 RESID 5 (G): C 174.146 174.146 173.964 0.182 RESID 5 (G): CA 45.033 45.033 44.724 0.310 RESID 5 (G): H 9.011 9.011 8.565 0.446 RESID 6 (D): N 121.776 121.776 121.223 0.553 RESID 6 (D): HA 4.670 4.670 4.751 -0.081 RESID 6 (D): C 175.673 175.673 175.532 0.141 RESID 6 (D): CA 54.918 54.918 53.916 1.002 RESID 6 (D): CB 41.446 41.446 42.345 -0.899 RESID 6 (D): H 8.468 8.468 7.663 0.805 RESID 7 (I): N 121.570 121.570 123.117 -1.547 RESID 7 (I): HA 5.331 5.331 5.018 0.313 RESID 7 (I): C 176.824 176.824 175.896 0.928 RESID 7 (I): CA 59.601 59.601 60.280 -0.679 RESID 7 (I): CB 38.254 38.254 39.488 -1.234 RESID 7 (I): H 8.362 8.362 8.333 0.029 RESID 8 (F): N 125.816 125.816 125.300 0.516 RESID 8 (F): HA 5.072 5.072 5.089 -0.017 RESID 8 (F): C 171.149 171.149 173.594 -2.445 RESID 8 (F): CA 55.529 55.529 55.135 0.394 RESID 8 (F): CB 41.312 41.312 41.448 -0.136 RESID 8 (F): H 9.476 9.476 8.898 0.578 RESID 9 (E): N 118.961 118.961 120.962 -2.001 RESID 9 (E): HA 5.213 5.213 4.387 0.826 RESID 9 (E): C 175.995 175.995 175.817 0.178 RESID 9 (E): CA 53.989 53.989 55.397 -1.407 RESID 9 (E): CB 33.428 33.428 31.130 2.299 RESID 9 (E): H 8.490 8.490 8.532 -0.042 RESID 10 (V): N 119.964 119.964 118.169 1.795 RESID 10 (V): HA 4.137 4.137 4.638 -0.501 RESID 10 (V): C 173.221 173.221 174.163 -0.942 RESID 10 (V): CA 61.091 61.091 59.889 1.202 RESID 10 (V): CB 36.766 36.766 36.135 0.631 RESID 10 (V): H 8.577 8.577 7.973 0.604 RESID 11 (E): N 126.219 126.219 122.683 3.536 RESID 11 (E): HA 4.955 4.955 5.179 -0.224 RESID 11 (E): C 174.538 174.538 175.355 -0.817 RESID 11 (E): CA 54.862 54.862 54.629 0.233 RESID 11 (E): CB 30.836 30.836 31.130 -0.294 RESID 11 (E): H 7.794 7.794 8.371 -0.577 RESID 12 (L): N 126.212 126.212 125.002 1.210 RESID 12 (L): HA 4.646 4.646 4.669 -0.023 RESID 12 (L): C 173.916 173.916 174.808 -0.892 RESID 12 (L): CA 53.137 53.137 53.836 -0.699 RESID 12 (L): CB 46.126 46.126 46.863 -0.737 RESID 12 (L): H 8.848 8.848 8.487 0.361 RESID 13 (A): N 126.357 126.357 124.260 2.097 RESID 13 (A): HA 5.095 5.095 4.759 0.336 RESID 13 (A): C 177.352 177.352 177.042 0.310 RESID 13 (A): CA 49.920 49.920 51.386 -1.466 RESID 13 (A): CB 19.377 19.377 20.174 -0.797 RESID 13 (A): H 8.494 8.494 8.382 0.112 RESID 14 (K): N 120.000 120.000 120.286 -0.286 RESID 14 (K): HA 3.752 3.752 4.194 -0.442 RESID 14 (K): C 176.313 176.313 175.922 0.391 RESID 14 (K): CA 57.762 57.762 56.563 1.199 RESID 14 (K): CB 34.469 34.469 33.306 1.163 RESID 14 (K): H 8.496 8.496 8.291 0.205 RESID 15 (N): N 117.473 117.473 116.708 0.765 RESID 15 (N): HA 4.917 4.917 4.406 0.511 RESID 15 (N): CA 52.487 52.487 53.505 -1.018 RESID 15 (N): CB 40.684 40.684 38.311 2.373 RESID 15 (N): H 8.079 8.079 8.035 0.044 RESID 16 (D): HA 4.259 4.259 4.195 0.064 RESID 16 (D): C 175.515 175.515 176.164 -0.649 RESID 16 (D): CA 55.520 55.520 55.474 0.046 RESID 16 (D): CB 39.303 39.303 40.094 -0.791 RESID 17 (N): N 110.160 110.160 112.729 -2.569 RESID 17 (N): HA 4.232 4.232 4.232 -0.000 RESID 17 (N): C 174.550 174.550 174.126 0.424 RESID 17 (N): CA 54.349 54.349 54.849 -0.499 RESID 17 (N): CB 38.455 38.455 38.502 -0.047 RESID 17 (N): H 8.959 8.959 8.875 0.084 RESID 18 (S): N 112.013 112.013 114.781 -2.768 RESID 18 (S): HA 4.976 4.976 4.788 0.188 RESID 18 (S): CA 56.519 56.519 57.814 -1.295 RESID 18 (S): CB 65.053 65.053 64.302 0.752 RESID 18 (S): H 7.892 7.892 7.722 0.170 RESID 19 (L): HA 4.256 4.256 4.533 -0.277 RESID 19 (L): C 176.996 176.996 177.549 -0.553 RESID 19 (L): CA 55.945 55.945 54.342 1.603 RESID 19 (L): CB 43.178 43.178 43.294 -0.116 RESID 20 (G): N 105.651 105.651 106.958 -1.307 RESID 20 (G): C 176.218 176.218 173.691 2.527 RESID 20 (G): CA 46.868 46.868 44.990 1.878 RESID 20 (G): H 8.804 8.804 8.359 0.445 RESID 21 (I): N 115.348 115.348 117.408 -2.060 RESID 21 (I): HA 4.842 4.842 4.419 0.423 RESID 21 (I): C 175.987 175.987 174.619 1.368 RESID 21 (I): CA 59.795 59.795 58.546 1.249 RESID 21 (I): CB 42.334 42.334 38.407 3.927 RESID 21 (I): H 7.775 7.775 7.338 0.437 RESID 22 (C): N 123.503 123.503 120.578 2.925 RESID 22 (C): C 176.187 176.187 173.955 2.232 RESID 22 (C): CA 53.779 53.779 57.789 -4.010 RESID 22 (C): CB 36.527 36.527 29.488 7.039 RESID 22 (C): H 8.533 8.533 8.394 0.139 RESID 23 (V): N 114.882 114.882 119.144 -4.262 RESID 23 (V): HA 5.448 5.448 5.426 0.022 RESID 23 (V): C 174.219 174.219 174.392 -0.173 RESID 23 (V): CA 59.422 59.422 60.254 -0.832 RESID 23 (V): CB 35.094 35.094 35.590 -0.496 RESID 23 (V): H 7.720 7.720 8.444 -0.724 RESID 24 (T): N 115.462 115.462 113.529 1.933 RESID 24 (T): HA 4.691 4.691 4.581 0.110 RESID 24 (T): C 171.649 171.649 173.305 -1.656 RESID 24 (T): CA 59.560 59.560 61.151 -1.591 RESID 24 (T): CB 70.573 70.573 70.864 -0.291 RESID 24 (T): H 9.175 9.175 8.128 1.047 RESID 25 (G): N 111.734 111.734 110.827 0.907 RESID 25 (G): C 174.216 174.216 173.630 0.586 RESID 25 (G): CA 44.664 44.664 44.814 -0.150 RESID 25 (G): H 8.323 8.323 8.318 0.005 RESID 26 (G): N 107.524 107.524 107.706 -0.182 RESID 26 (G): C 176.306 176.306 174.666 1.640 RESID 26 (G): CA 43.770 43.770 45.437 -1.667 RESID 26 (G): H 7.541 7.541 7.892 -0.351 RESID 27 (V): N 116.903 116.903 123.169 -6.266 RESID 27 (V): HA 4.128 4.128 4.237 -0.109 RESID 27 (V): C 175.716 175.716 176.671 -0.955 RESID 27 (V): CA 63.894 63.894 62.797 1.097 RESID 27 (V): CB 31.963 31.963 30.400 1.563 RESID 27 (V): H 8.055 8.055 8.365 -0.310 RESID 28 (N): N 117.840 117.840 112.287 5.553 RESID 28 (N): HA 4.803 4.803 4.493 0.310 RESID 28 (N): C 174.846 174.846 174.927 -0.081 RESID 28 (N): CA 53.480 53.480 54.258 -0.778 RESID 28 (N): CB 37.754 37.754 37.076 0.678 RESID 28 (N): H 8.779 8.779 8.512 0.267 RESID 29 (T): N 111.408 111.408 110.632 0.776 RESID 29 (T): HA 4.690 4.690 4.157 0.533 RESID 29 (T): CA 61.624 61.624 62.563 -0.939 RESID 29 (T): CB 70.939 70.939 68.986 1.953 RESID 29 (T): H 7.857 7.857 7.618 0.239 RESID 30 (S): N 113.816 113.816 114.014 -0.198 RESID 30 (S): HA 4.537 4.537 4.224 0.313 RESID 30 (S): C 174.867 174.867 174.948 -0.081 RESID 30 (S): CA 58.369 58.369 59.502 -1.133 RESID 30 (S): CB 63.547 63.547 62.729 0.818 RESID 30 (S): H 8.438 8.438 8.435 0.003 RESID 31 (V): N 118.013 118.013 117.472 0.541 RESID 31 (V): HA 4.098 4.098 3.856 0.242 RESID 31 (V): C 176.528 176.528 177.346 -0.818 RESID 31 (V): CA 62.070 62.070 62.428 -0.358 RESID 31 (V): CB 32.507 32.507 32.603 -0.097 RESID 31 (V): H 7.567 7.567 7.206 0.361 RESID 32 (R): N 124.719 124.719 127.508 -2.789 RESID 32 (R): HA 4.007 4.007 3.944 0.063 RESID 32 (R): CA 58.009 58.009 58.737 -0.728 RESID 32 (R): CB 29.571 29.571 29.850 -0.279 RESID 32 (R): H 8.501 8.501 8.515 -0.014 RESID 33 (H): HA 4.577 4.577 4.621 -0.044 RESID 33 (H): C 175.064 175.064 174.857 0.207 RESID 33 (H): CA 56.814 56.814 56.078 0.736 RESID 33 (H): CB 29.091 29.091 29.534 -0.443 RESID 34 (G): N 109.357 109.357 108.052 1.305 RESID 34 (G): C 174.616 174.616 173.295 1.321 RESID 34 (G): CA 46.594 46.594 45.983 0.611 RESID 34 (G): H 8.469 8.469 7.645 0.824 RESID 35 (G): N 104.989 104.989 106.288 -1.299 RESID 35 (G): C 170.518 170.518 172.986 -2.468 RESID 35 (G): CA 44.641 44.641 43.647 0.994 RESID 35 (G): H 7.787 7.787 7.814 -0.027 RESID 36 (I): N 119.808 119.808 120.904 -1.096 RESID 36 (I): HA 4.746 4.746 4.919 -0.173 RESID 36 (I): C 174.616 174.616 175.028 -0.412 RESID 36 (I): CA 56.955 56.955 60.432 -3.477 RESID 36 (I): CB 35.618 35.618 39.295 -3.677 RESID 36 (I): H 8.362 8.362 7.983 0.379 RESID 37 (Y): N 123.168 123.168 127.185 -4.017 RESID 37 (Y): HA 5.268 5.268 5.002 0.266 RESID 37 (Y): C 176.069 176.069 175.765 0.304 RESID 37 (Y): CA 55.959 55.959 56.503 -0.544 RESID 37 (Y): CB 42.436 42.436 41.312 1.124 RESID 37 (Y): H 8.904 8.904 9.099 -0.195 RESID 38 (V): N 120.273 120.273 121.918 -1.645 RESID 38 (V): HA 3.799 3.799 4.283 -0.484 RESID 38 (V): C 175.886 175.886 176.522 -0.636 RESID 38 (V): CA 64.084 64.084 62.725 1.359 RESID 38 (V): CB 31.444 31.444 30.862 0.582 RESID 38 (V): H 9.230 9.230 8.842 0.388 RESID 39 (K): N 133.619 133.619 129.270 4.349 RESID 39 (K): HA 4.389 4.389 4.165 0.224 RESID 39 (K): C 174.763 174.763 175.644 -0.881 RESID 39 (K): CA 56.536 56.536 57.893 -1.357 RESID 39 (K): CB 34.539 34.539 33.011 1.528 RESID 39 (K): H 9.584 9.584 8.280 1.304 RESID 40 (A): N 117.459 117.459 118.181 -0.722 RESID 40 (A): HA 4.504 4.504 4.541 -0.037 RESID 40 (A): C 174.686 174.686 174.382 0.304 RESID 40 (A): CA 51.897 51.897 51.617 0.279 RESID 40 (A): CB 22.245 22.245 21.456 0.789 RESID 40 (A): H 7.584 7.584 7.310 0.274 RESID 41 (V): N 120.599 120.599 121.066 -0.467 RESID 41 (V): HA 4.379 4.379 4.360 0.019 RESID 41 (V): C 175.714 175.714 174.923 0.791 RESID 41 (V): CA 61.149 61.149 61.604 -0.455 RESID 41 (V): CB 32.506 32.506 33.745 -1.239 RESID 41 (V): H 8.747 8.747 8.287 0.460 RESID 42 (I): N 127.775 127.775 124.677 3.098 RESID 42 (I): HA 4.127 4.127 4.795 -0.668 RESID 42 (I): CA 58.826 58.826 57.574 1.252 RESID 42 (I): CB 38.216 38.216 37.669 0.547 RESID 42 (I): H 7.827 7.827 8.103 -0.276 RESID 43 (P): HA 4.475 4.475 4.545 -0.070 RESID 43 (P): C 177.234 177.234 176.781 0.453 RESID 43 (P): CA 64.177 64.177 62.489 1.688 RESID 43 (P): CB 31.801 31.801 32.905 -1.104 RESID 44 (Q): N 116.932 116.932 115.338 1.594 RESID 44 (Q): HA 3.848 3.848 4.054 -0.206 RESID 44 (Q): C 175.628 175.628 174.856 0.772 RESID 44 (Q): CA 58.141 58.141 57.529 0.612 RESID 44 (Q): CB 26.441 26.441 27.549 -1.108 RESID 44 (Q): H 9.388 9.388 8.723 0.665 RESID 45 (G): N 106.131 106.131 104.799 1.332 RESID 45 (G): C 174.404 174.404 173.586 0.818 RESID 45 (G): CA 44.658 44.658 43.892 0.766 RESID 45 (G): H 7.875 7.875 7.663 0.212 RESID 46 (A): N 121.011 121.011 122.935 -1.924 RESID 46 (A): HA 4.051 4.051 4.051 -0.000 RESID 46 (A): C 180.673 180.673 179.000 1.673 RESID 46 (A): CA 55.045 55.045 55.545 -0.500 RESID 46 (A): CB 18.508 18.508 18.579 -0.071 RESID 46 (A): H 9.017 9.017 8.894 0.123 RESID 47 (A): N 118.848 118.848 121.080 -2.232 RESID 47 (A): HA 4.068 4.068 3.879 0.189 RESID 47 (A): C 180.699 180.699 179.564 1.135 RESID 47 (A): CA 54.917 54.917 55.322 -0.405 RESID 47 (A): CB 18.630 18.630 17.928 0.702 RESID 47 (A): H 7.754 7.754 8.454 -0.700 RESID 48 (E): N 124.400 124.400 118.375 6.025 RESID 48 (E): HA 3.823 3.823 3.942 -0.119 RESID 48 (E): C 178.174 178.174 178.534 -0.360 RESID 48 (E): CA 59.909 59.909 58.759 1.150 RESID 48 (E): CB 29.759 29.759 28.439 1.320 RESID 48 (E): H 9.317 9.317 8.598 0.719 RESID 49 (S): N 113.388 113.388 115.274 -1.886 RESID 49 (S): HA 4.100 4.100 4.227 -0.127 RESID 49 (S): C 175.693 175.693 176.190 -0.497 RESID 49 (S): CA 61.233 61.233 61.094 0.139 RESID 49 (S): CB 62.780 62.780 63.108 -0.329 RESID 49 (S): H 8.115 8.115 7.699 0.416 RESID 50 (D): N 120.047 120.047 119.609 0.438 RESID 50 (D): HA 4.378 4.378 4.667 -0.288 RESID 50 (D): C 177.650 177.650 177.261 0.389 RESID 50 (D): CA 57.214 57.214 53.931 3.284 RESID 50 (D): CB 44.241 44.241 41.292 2.949 RESID 50 (D): H 7.609 7.609 7.888 -0.279 RESID 51 (G): N 102.979 102.979 107.382 -4.403 RESID 51 (G): C 174.977 174.977 174.626 0.351 RESID 51 (G): CA 46.352 46.352 45.627 0.725 RESID 51 (G): H 7.372 7.372 7.974 -0.602 RESID 52 (R): N 117.579 117.579 118.014 -0.435 RESID 52 (R): HA 4.314 4.314 4.453 -0.139 RESID 52 (R): C 175.886 175.886 175.257 0.629 RESID 52 (R): CA 57.894 57.894 56.017 1.877 RESID 52 (R): CB 33.246 33.246 31.075 2.171 RESID 52 (R): H 7.966 7.966 7.491 0.475 RESID 53 (I): N 120.155 120.155 118.582 1.573 RESID 53 (I): HA 4.236 4.236 4.204 0.032 RESID 53 (I): C 173.773 173.773 173.340 0.433 RESID 53 (I): CA 61.405 61.405 59.840 1.565 RESID 53 (I): CB 39.641 39.641 42.198 -2.557 RESID 53 (I): H 8.225 8.225 7.412 0.813 RESID 54 (H): N 123.751 123.751 122.608 1.143 RESID 54 (H): HA 4.790 4.790 4.879 -0.089 RESID 54 (H): C 173.696 173.696 174.623 -0.927 RESID 54 (H): CA 54.844 54.844 54.175 0.669 RESID 54 (H): CB 33.566 33.566 32.888 0.679 RESID 54 (H): H 9.061 9.061 8.275 0.786 RESID 55 (K): N 120.590 120.590 121.207 -0.617 RESID 55 (K): HA 3.626 3.626 4.132 -0.506 RESID 55 (K): C 176.916 176.916 177.475 -0.559 RESID 55 (K): CA 58.304 58.304 57.606 0.698 RESID 55 (K): CB 32.421 32.421 33.016 -0.595 RESID 55 (K): H 8.670 8.670 8.628 0.042 RESID 56 (G): N 114.645 114.645 115.453 -0.808 RESID 56 (G): C 174.438 174.438 174.665 -0.227 RESID 56 (G): CA 44.762 44.762 45.356 -0.594 RESID 56 (G): H 9.201 9.201 9.127 0.074 RESID 57 (D): N 121.982 121.982 123.286 -1.304 RESID 57 (D): HA 4.887 4.887 4.717 0.170 RESID 57 (D): C 174.623 174.623 174.585 0.038 RESID 57 (D): CA 55.836 55.836 55.458 0.378 RESID 57 (D): CB 41.083 41.083 41.395 -0.312 RESID 57 (D): H 8.058 8.058 7.669 0.389 RESID 58 (R): N 123.240 123.240 120.968 2.272 RESID 58 (R): HA 4.615 4.615 4.548 0.067 RESID 58 (R): C 175.573 175.573 174.330 1.243 RESID 58 (R): CA 54.521 54.521 53.727 0.794 RESID 58 (R): CB 33.701 33.701 32.967 0.734 RESID 58 (R): H 9.078 9.078 8.619 0.459 RESID 59 (V): N 126.202 126.202 125.393 0.809 RESID 59 (V): HA 3.863 3.863 4.270 -0.407 RESID 59 (V): C 174.458 174.458 175.348 -0.890 RESID 59 (V): CA 62.203 62.203 62.664 -0.461 RESID 59 (V): CB 30.998 30.998 31.950 -0.952 RESID 59 (V): H 8.897 8.897 8.752 0.145 RESID 60 (L): N 127.163 127.163 128.436 -1.273 RESID 60 (L): HA 4.296 4.296 4.342 -0.046 RESID 60 (L): C 178.289 178.289 176.372 1.917 RESID 60 (L): CA 56.054 56.054 56.658 -0.604 RESID 60 (L): CB 42.612 42.612 42.888 -0.276 RESID 60 (L): H 9.213 9.213 8.696 0.517 RESID 61 (A): N 118.886 118.886 117.373 1.513 RESID 61 (A): HA 4.954 4.954 5.226 -0.272 RESID 61 (A): C 175.288 175.288 175.519 -0.231 RESID 61 (A): CA 52.279 52.279 50.311 1.968 RESID 61 (A): CB 22.096 22.096 22.276 -0.179 RESID 61 (A): H 7.741 7.741 7.317 0.424 RESID 62 (V): N 119.929 119.929 119.720 0.209 RESID 62 (V): HA 4.450 4.450 4.249 0.201 RESID 62 (V): C 175.323 175.323 176.115 -0.792 RESID 62 (V): CA 60.418 60.418 60.890 -0.472 RESID 62 (V): CB 34.050 34.050 34.146 -0.096 RESID 62 (V): H 8.256 8.256 7.992 0.264 RESID 63 (N): N 128.933 128.933 126.891 2.042 RESID 63 (N): HA 4.545 4.545 4.395 0.150 RESID 63 (N): C 175.197 175.197 175.335 -0.138 RESID 63 (N): CA 54.168 54.168 54.096 0.072 RESID 63 (N): CB 36.896 36.896 37.900 -1.004 RESID 63 (N): H 10.392 10.392 9.249 1.143 RESID 64 (G): N 103.413 103.413 102.369 1.044 RESID 64 (G): C 173.872 173.872 174.195 -0.323 RESID 64 (G): CA 45.171 45.171 45.309 -0.138 RESID 64 (G): H 9.085 9.085 8.123 0.962 RESID 65 (V): N 123.643 123.643 123.297 0.346 RESID 65 (V): HA 3.948 3.948 4.104 -0.156 RESID 65 (V): C 175.645 175.645 175.581 0.064 RESID 65 (V): CA 62.136 62.136 61.526 0.610 RESID 65 (V): CB 31.640 31.640 32.303 -0.663 RESID 65 (V): H 8.028 8.028 7.699 0.329 RESID 66 (S): N 120.923 120.923 123.939 -3.016 RESID 66 (S): HA 4.334 4.334 4.203 0.131 RESID 66 (S): C 176.388 176.388 173.900 2.488 RESID 66 (S): CA 58.342 58.342 59.746 -1.404 RESID 66 (S): CB 63.562 63.562 63.162 0.400 RESID 66 (S): H 8.647 8.647 8.769 -0.122 RESID 67 (L): N 125.116 125.116 126.613 -1.497 RESID 67 (L): HA 4.438 4.438 4.590 -0.152 RESID 67 (L): C 176.462 176.462 176.339 0.123 RESID 67 (L): CA 53.732 53.732 54.002 -0.270 RESID 67 (L): CB 40.890 40.890 42.510 -1.620 RESID 67 (L): H 8.292 8.292 8.683 -0.391 RESID 68 (E): N 123.552 123.552 119.131 4.421 RESID 68 (E): HA 4.035 4.035 4.224 -0.189 RESID 68 (E): C 177.767 177.767 177.129 0.638 RESID 68 (E): CA 58.571 58.571 57.311 1.260 RESID 68 (E): CB 29.052 29.052 29.307 -0.255 RESID 68 (E): H 8.305 8.305 7.613 0.692 RESID 69 (G): N 115.496 115.496 113.336 2.160 RESID 69 (G): C 173.618 173.618 174.325 -0.707 RESID 69 (G): CA 45.396 45.396 45.024 0.372 RESID 69 (G): H 8.977 8.977 8.635 0.342 RESID 70 (A): N 121.999 121.999 124.858 -2.859 RESID 70 (A): HA 4.502 4.502 4.755 -0.253 RESID 70 (A): C 179.820 179.820 176.510 3.310 RESID 70 (A): CA 52.415 52.415 51.207 1.208 RESID 70 (A): CB 19.638 19.638 20.394 -0.756 RESID 70 (A): H 7.807 7.807 7.952 -0.145 RESID 71 (T): N 111.294 111.294 112.925 -1.631 RESID 71 (T): HA 4.515 4.515 4.507 0.008 RESID 71 (T): C 174.717 174.717 176.235 -1.518 RESID 71 (T): CA 60.692 60.692 60.189 0.503 RESID 71 (T): CB 71.274 71.274 70.722 0.552 RESID 71 (T): H 8.222 8.222 8.235 -0.013 RESID 72 (H): N 121.871 121.871 119.050 2.821 RESID 72 (H): HA 3.860 3.860 4.274 -0.414 RESID 72 (H): C 176.702 176.702 177.164 -0.462 RESID 72 (H): CA 61.983 61.983 59.864 2.119 RESID 72 (H): CB 30.047 30.047 28.877 1.170 RESID 72 (H): H 9.217 9.217 8.977 0.240 RESID 73 (K): N 116.941 116.941 120.530 -3.589 RESID 73 (K): HA 3.824 3.824 3.781 0.043 RESID 73 (K): C 178.288 178.288 179.092 -0.804 RESID 73 (K): CA 59.350 59.350 59.602 -0.252 RESID 73 (K): CB 32.811 32.811 31.652 1.159 RESID 73 (K): H 8.429 8.429 7.249 1.180 RESID 74 (Q): N 116.915 116.915 118.382 -1.467 RESID 74 (Q): HA 3.869 3.869 3.907 -0.038 RESID 74 (Q): C 179.732 179.732 178.576 1.156 RESID 74 (Q): CA 58.599 58.599 58.817 -0.218 RESID 74 (Q): CB 28.351 28.351 28.454 -0.103 RESID 74 (Q): H 7.660 7.660 7.451 0.209 RESID 75 (A): N 122.673 122.673 122.955 -0.282 RESID 75 (A): HA 3.788 3.788 3.924 -0.136 RESID 75 (A): C 179.078 179.078 179.604 -0.526 RESID 75 (A): CA 55.566 55.566 55.476 0.090 RESID 75 (A): CB 18.851 18.851 18.482 0.369 RESID 75 (A): H 8.379 8.379 8.327 0.052 RESID 76 (V): N 112.831 112.831 114.957 -2.126 RESID 76 (V): HA 3.505 3.505 3.800 -0.295 RESID 76 (V): CA 65.895 65.895 65.604 0.291 RESID 76 (V): CB 30.691 30.691 31.063 -0.372 RESID 76 (V): H 8.239 8.239 7.846 0.393 RESID 77 (C): C 177.150 177.150 177.171 -0.021 RESID 77 (C): CA 60.391 60.391 62.970 -2.579 RESID 77 (C): CB 35.782 35.782 25.361 10.421 RESID 78 (T): N 117.507 117.507 117.648 -0.141 RESID 78 (T): HA 3.858 3.858 3.966 -0.108 RESID 78 (T): C 176.460 176.460 176.218 0.242 RESID 78 (T): CA 67.123 67.123 67.007 0.116 RESID 78 (T): CB 68.123 68.123 68.671 -0.548 RESID 78 (T): H 8.015 8.015 8.053 -0.038 RESID 79 (L): N 119.666 119.666 121.641 -1.975 RESID 79 (L): HA 3.750 3.750 3.936 -0.186 RESID 79 (L): CA 58.190 58.190 58.033 0.157 RESID 79 (L): CB 42.072 42.072 41.660 0.412 RESID 79 (L): H 7.984 7.984 7.537 0.447 RESID 80 (R): HA 4.197 4.197 4.211 -0.014 RESID 80 (R): C 177.750 177.750 178.688 -0.938 RESID 80 (R): CA 58.307 58.307 57.244 1.063 RESID 80 (R): CB 30.092 30.092 30.321 -0.229 RESID 81 (N): N 119.843 119.843 119.825 0.018 RESID 81 (N): HA 4.984 4.984 4.644 0.340 RESID 81 (N): C 174.819 174.819 174.599 0.220 RESID 81 (N): CA 53.113 53.113 53.603 -0.490 RESID 81 (N): CB 37.668 37.668 37.832 -0.164 RESID 81 (N): H 7.648 7.648 8.194 -0.546 RESID 82 (T): N 109.907 109.907 114.648 -4.741 RESID 82 (T): HA 4.447 4.447 4.716 -0.269 RESID 82 (T): C 175.114 175.114 173.847 1.267 RESID 82 (T): CA 59.944 59.944 60.393 -0.449 RESID 82 (T): CB 72.611 72.611 71.802 0.809 RESID 82 (T): H 7.668 7.668 7.891 -0.223 RESID 83 (G): N 109.505 109.505 107.572 1.933 RESID 83 (G): C 173.467 173.467 174.884 -1.417 RESID 83 (G): CA 44.092 44.092 44.576 -0.484 RESID 83 (G): H 8.421 8.421 8.522 -0.101 RESID 84 (Q): N 117.276 117.276 118.987 -1.711 RESID 84 (Q): HA 3.963 3.963 4.151 -0.188 RESID 84 (Q): C 175.254 175.254 175.458 -0.204 RESID 84 (Q): CA 58.443 58.443 58.429 0.014 RESID 84 (Q): CB 28.973 28.973 29.094 -0.121 RESID 84 (Q): H 8.224 8.224 8.518 -0.294 RESID 85 (V): N 116.186 116.186 115.224 0.962 RESID 85 (V): HA 4.654 4.654 4.464 0.190 RESID 85 (V): C 175.879 175.879 175.069 0.810 RESID 85 (V): CA 61.298 61.298 60.941 0.357 RESID 85 (V): CB 33.130 33.130 34.098 -0.968 RESID 85 (V): H 7.699 7.699 7.620 0.079 RESID 86 (V): N 128.499 128.499 121.031 7.468 RESID 86 (V): HA 4.447 4.447 4.308 0.139 RESID 86 (V): C 173.365 173.365 174.327 -0.962 RESID 86 (V): CA 60.965 60.965 60.261 0.704 RESID 86 (V): CB 34.987 34.987 35.554 -0.567 RESID 86 (V): H 9.043 9.043 8.729 0.314 RESID 87 (H): N 126.357 126.357 124.171 2.186 RESID 87 (H): HA 4.996 4.996 5.248 -0.252 RESID 87 (H): C 174.387 174.387 174.473 -0.086 RESID 87 (H): CA 55.802 55.802 55.423 0.379 RESID 87 (H): CB 31.179 31.179 30.198 0.981 RESID 87 (H): H 8.855 8.855 8.872 -0.017 RESID 88 (L): N 126.780 126.780 122.877 3.903 RESID 88 (L): HA 4.960 4.960 5.049 -0.089 RESID 88 (L): C 173.365 173.365 174.823 -1.458 RESID 88 (L): CA 53.494 53.494 52.889 0.605 RESID 88 (L): CB 45.187 45.187 42.330 2.857 RESID 88 (L): H 9.016 9.016 8.340 0.676 RESID 89 (L): N 124.435 124.435 124.792 -0.357 RESID 89 (L): HA 4.721 4.721 4.509 0.212 RESID 89 (L): C 175.213 175.213 176.241 -1.028 RESID 89 (L): CA 53.661 53.661 54.561 -0.900 RESID 89 (L): CB 45.391 45.391 42.455 2.936 RESID 89 (L): H 7.965 7.965 7.963 0.002 RESID 90 (L): N 127.444 127.444 121.408 6.036 RESID 90 (L): HA 5.283 5.283 5.062 0.221 RESID 90 (L): C 173.560 173.560 175.658 -2.098 RESID 90 (L): CA 54.088 54.088 52.187 1.901 RESID 90 (L): CB 45.956 45.956 43.275 2.681 RESID 90 (L): H 8.909 8.909 8.662 0.247 RESID 91 (E): N 118.954 118.954 120.704 -1.750 RESID 91 (E): HA 5.062 5.062 4.924 0.138 RESID 91 (E): C 176.652 176.652 175.909 0.743 RESID 91 (E): CA 53.787 53.787 54.188 -0.402 RESID 91 (E): CB 33.846 33.846 33.424 0.422 RESID 91 (E): H 8.813 8.813 9.124 -0.311 RESID 92 (K): N 129.055 129.055 125.927 3.128 RESID 92 (K): HA 4.387 4.387 4.405 -0.018 RESID 92 (K): C 178.000 178.000 177.358 0.642 RESID 92 (K): CA 56.262 56.262 56.271 -0.009 RESID 92 (K): CB 32.071 32.071 32.225 -0.154 RESID 92 (K): H 9.362 9.362 9.134 0.228 RESID 93 (G): N 117.893 117.893 109.812 8.081 RESID 93 (G): C 173.147 173.147 174.440 -1.293 RESID 93 (G): CA 45.173 45.173 45.830 -0.657 RESID 93 (G): H 9.698 9.698 9.775 -0.077 RESID 94 (Q): N 116.797 116.797 118.406 -1.609 RESID 94 (Q): HA 4.262 4.262 4.572 -0.310 RESID 94 (Q): C 175.942 175.942 174.991 0.951 RESID 94 (Q): CA 55.514 55.514 55.266 0.248 RESID 94 (Q): CB 29.688 29.688 30.049 -0.361 RESID 94 (Q): H 8.252 8.252 7.992 0.260 RESID 95 (S): N 118.117 118.117 118.137 -0.020 RESID 95 (S): HA 4.658 4.658 4.670 -0.012 RESID 95 (S): CA 56.588 56.588 56.314 0.274 RESID 95 (S): CB 63.194 63.194 63.846 -0.652 RESID 95 (S): H 8.377 8.377 8.491 -0.114 RESID 96 (P): HA 4.477 4.477 4.361 0.116 RESID 96 (P): C 176.291 176.291 176.335 -0.044 RESID 96 (P): CA 63.511 63.511 62.650 0.861 RESID 96 (P): CB 31.953 31.953 32.341 -0.388 N HA C CA CB H RESID 3 (K): 5.853 -0.097 ----- 0.038 -0.665 0.723 RESID 4 (P): ----- -0.188 0.119 0.432 0.014 ----- RESID 5 (G): 1.573 ----- 0.182 0.310 ----- 0.446 RESID 6 (D): 0.553 -0.081 0.141 1.002 -0.899 0.805 RESID 7 (I): -1.547 0.313 0.928 -0.679 -1.234 0.029 RESID 8 (F): 0.516 -0.017 -2.445 0.394 -0.136 0.578 RESID 9 (E): -2.001 0.826 0.178 -1.407 2.299 -0.042 RESID 10 (V): 1.795 -0.501 -0.942 1.202 0.631 0.604 RESID 11 (E): 3.536 -0.224 -0.817 0.233 -0.294 -0.577 RESID 12 (L): 1.210 -0.023 -0.892 -0.699 -0.737 0.361 RESID 13 (A): 2.097 0.336 0.310 -1.466 -0.797 0.112 RESID 14 (K): -0.286 -0.442 0.391 1.199 1.163 0.205 RESID 15 (N): 0.765 0.511 ----- -1.018 2.373 0.044 RESID 16 (D): ----- 0.064 -0.649 0.046 -0.791 ----- RESID 17 (N): -2.569 -0.000 0.424 -0.499 -0.047 0.084 RESID 18 (S): -2.768 0.188 ----- -1.295 0.752 0.170 RESID 19 (L): ----- -0.277 -0.553 1.603 -0.116 ----- RESID 20 (G): -1.307 ----- 2.527 1.878 ----- 0.445 RESID 21 (I): -2.060 0.423 1.368 1.249 3.927 0.437 RESID 22 (C): 2.925 ----- 2.232 -4.010 7.039 0.139 RESID 23 (V): -4.262 0.022 -0.173 -0.832 -0.496 -0.724 RESID 24 (T): 1.933 0.110 -1.656 -1.591 -0.291 1.047 RESID 25 (G): 0.907 ----- 0.586 -0.150 ----- 0.005 RESID 26 (G): -0.182 ----- 1.640 -1.667 ----- -0.351 RESID 27 (V): -6.266 -0.109 -0.955 1.097 1.563 -0.310 RESID 28 (N): 5.553 0.310 -0.081 -0.778 0.678 0.267 RESID 29 (T): 0.776 0.533 ----- -0.939 1.953 0.239 RESID 30 (S): -0.198 0.313 -0.081 -1.133 0.818 0.003 RESID 31 (V): 0.541 0.242 -0.818 -0.358 -0.097 0.361 RESID 32 (R): -2.789 0.063 ----- -0.728 -0.279 -0.014 RESID 33 (H): ----- -0.044 0.207 0.736 -0.443 ----- RESID 34 (G): 1.305 ----- 1.321 0.611 ----- 0.824 RESID 35 (G): -1.299 ----- -2.468 0.994 ----- -0.027 RESID 36 (I): -1.096 -0.173 -0.412 -3.477 -3.677 0.379 RESID 37 (Y): -4.017 0.266 0.304 -0.544 1.124 -0.195 RESID 38 (V): -1.645 -0.484 -0.636 1.359 0.582 0.388 RESID 39 (K): 4.349 0.224 -0.881 -1.357 1.528 1.304 RESID 40 (A): -0.722 -0.037 0.304 0.279 0.789 0.274 RESID 41 (V): -0.467 0.019 0.791 -0.455 -1.239 0.460 RESID 42 (I): 3.098 -0.668 ----- 1.252 0.547 -0.276 RESID 43 (P): ----- -0.070 0.453 1.688 -1.104 ----- RESID 44 (Q): 1.594 -0.206 0.772 0.612 -1.108 0.665 RESID 45 (G): 1.332 ----- 0.818 0.766 ----- 0.212 RESID 46 (A): -1.924 -0.000 1.673 -0.500 -0.071 0.123 RESID 47 (A): -2.232 0.189 1.135 -0.405 0.702 -0.700 RESID 48 (E): 6.025 -0.119 -0.360 1.150 1.320 0.719 RESID 49 (S): -1.886 -0.127 -0.497 0.139 -0.329 0.416 RESID 50 (D): 0.438 -0.288 0.389 3.284 2.949 -0.279 RESID 51 (G): -4.403 ----- 0.351 0.725 ----- -0.602 RESID 52 (R): -0.435 -0.139 0.629 1.877 2.171 0.475 RESID 53 (I): 1.573 0.032 0.433 1.565 -2.557 0.813 RESID 54 (H): 1.143 -0.089 -0.927 0.669 0.679 0.786 RESID 55 (K): -0.617 -0.506 -0.559 0.698 -0.595 0.042 RESID 56 (G): -0.808 ----- -0.227 -0.594 ----- 0.074 RESID 57 (D): -1.304 0.170 0.038 0.378 -0.312 0.389 RESID 58 (R): 2.272 0.067 1.243 0.794 0.734 0.459 RESID 59 (V): 0.809 -0.407 -0.890 -0.461 -0.952 0.145 RESID 60 (L): -1.273 -0.046 1.917 -0.604 -0.276 0.517 RESID 61 (A): 1.513 -0.272 -0.231 1.968 -0.179 0.424 RESID 62 (V): 0.209 0.201 -0.792 -0.472 -0.096 0.264 RESID 63 (N): 2.042 0.150 -0.138 0.072 -1.004 1.143 RESID 64 (G): 1.044 ----- -0.323 -0.138 ----- 0.962 RESID 65 (V): 0.346 -0.156 0.064 0.610 -0.663 0.329 RESID 66 (S): -3.016 0.131 2.488 -1.404 0.400 -0.122 RESID 67 (L): -1.497 -0.152 0.123 -0.270 -1.620 -0.391 RESID 68 (E): 4.421 -0.189 0.638 1.260 -0.255 0.692 RESID 69 (G): 2.160 ----- -0.707 0.372 ----- 0.342 RESID 70 (A): -2.859 -0.253 3.310 1.208 -0.756 -0.145 RESID 71 (T): -1.631 0.008 -1.518 0.503 0.552 -0.013 RESID 72 (H): 2.821 -0.414 -0.462 2.119 1.170 0.240 RESID 73 (K): -3.589 0.043 -0.804 -0.252 1.159 1.180 RESID 74 (Q): -1.467 -0.038 1.156 -0.218 -0.103 0.209 RESID 75 (A): -0.282 -0.136 -0.526 0.090 0.369 0.052 RESID 76 (V): -2.126 -0.295 ----- 0.291 -0.372 0.393 RESID 77 (C): ----- ----- -0.021 -2.579 10.421 ----- RESID 78 (T): -0.141 -0.108 0.242 0.116 -0.548 -0.038 RESID 79 (L): -1.975 -0.186 ----- 0.157 0.412 0.447 RESID 80 (R): ----- -0.014 -0.938 1.063 -0.229 ----- RESID 81 (N): 0.018 0.340 0.220 -0.490 -0.164 -0.546 RESID 82 (T): -4.741 -0.269 1.267 -0.449 0.809 -0.223 RESID 83 (G): 1.933 ----- -1.417 -0.484 ----- -0.101 RESID 84 (Q): -1.711 -0.188 -0.204 0.014 -0.121 -0.294 RESID 85 (V): 0.962 0.190 0.810 0.357 -0.968 0.079 RESID 86 (V): 7.468 0.139 -0.962 0.704 -0.567 0.314 RESID 87 (H): 2.186 -0.252 -0.086 0.379 0.981 -0.017 RESID 88 (L): 3.903 -0.089 -1.458 0.605 2.857 0.676 RESID 89 (L): -0.357 0.212 -1.028 -0.900 2.936 0.002 RESID 90 (L): 6.036 0.221 -2.098 1.901 2.681 0.247 RESID 91 (E): -1.750 0.138 0.743 -0.402 0.422 -0.311 RESID 92 (K): 3.128 -0.018 0.642 -0.009 -0.154 0.228 RESID 93 (G): 8.081 ----- -1.293 -0.657 ----- -0.077 RESID 94 (Q): -1.609 -0.310 0.951 0.248 -0.361 0.260 RESID 95 (S): -0.020 -0.012 ----- 0.274 -0.652 -0.114 RESID 96 (P): ----- 0.116 -0.044 0.861 -0.388 ----- DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 86 Average Difference: -0.275 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 106 Average Difference: -0.030 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 86 Average Difference: -0.044 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 95 Average Difference: -0.094 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.861 ppm Count: 82 Average Difference: -0.389 +/- 1.831 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 86 Average Difference: -0.216 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.496 -0.022 RESID 2 (P): C 175.857 175.857 175.780 0.077 RESID 2 (P): CA 62.843 62.843 62.628 0.215 RESID 2 (P): CB 32.268 32.268 32.608 -0.341 RESID 3 (K): N 124.698 124.698 121.307 3.391 RESID 3 (K): HA 4.590 4.590 4.487 0.103 RESID 3 (K): CA 53.618 53.618 54.191 -0.573 RESID 3 (K): CB 31.556 31.556 32.425 -0.869 RESID 3 (K): H 8.952 8.952 8.271 0.681 RESID 4 (P): HA 3.944 3.944 4.138 -0.194 RESID 4 (P): C 177.504 177.504 177.235 0.269 RESID 4 (P): CA 64.544 64.544 64.161 0.383 RESID 4 (P): CB 31.770 31.770 31.073 0.697 RESID 5 (G): N 113.728 113.728 114.065 -0.337 RESID 5 (G): C 174.146 174.146 174.070 0.076 RESID 5 (G): CA 45.033 45.033 44.701 0.332 RESID 5 (G): H 9.011 9.011 8.579 0.432 RESID 6 (D): N 121.776 121.776 121.890 -0.114 RESID 6 (D): HA 4.670 4.670 4.689 -0.019 RESID 6 (D): C 175.673 175.673 175.641 0.032 RESID 6 (D): CA 54.918 54.918 54.321 0.597 RESID 6 (D): CB 41.446 41.446 41.875 -0.429 RESID 6 (D): H 8.468 8.468 7.989 0.479 RESID 7 (I): N 121.570 121.570 123.231 -1.661 RESID 7 (I): HA 5.331 5.331 4.784 0.547 RESID 7 (I): C 176.824 176.824 175.904 0.920 RESID 7 (I): CA 59.601 59.601 60.459 -0.858 RESID 7 (I): CB 38.254 38.254 39.267 -1.013 RESID 7 (I): H 8.362 8.362 8.285 0.077 RESID 8 (F): N 125.816 125.816 124.405 1.411 RESID 8 (F): HA 5.072 5.072 5.067 0.005 RESID 8 (F): C 171.149 171.149 173.087 -1.938 RESID 8 (F): CA 55.529 55.529 55.602 -0.073 RESID 8 (F): CB 41.312 41.312 40.710 0.602 RESID 8 (F): H 9.476 9.476 8.397 1.079 RESID 9 (E): N 118.961 118.961 119.958 -0.997 RESID 9 (E): HA 5.213 5.213 4.299 0.914 RESID 9 (E): C 175.995 175.995 175.618 0.377 RESID 9 (E): CA 53.989 53.989 55.229 -1.240 RESID 9 (E): CB 33.428 33.428 31.536 1.892 RESID 9 (E): H 8.490 8.490 8.486 0.004 RESID 10 (V): N 119.964 119.964 118.034 1.930 RESID 10 (V): HA 4.137 4.137 4.569 -0.432 RESID 10 (V): C 173.221 173.221 173.942 -0.721 RESID 10 (V): CA 61.091 61.091 59.937 1.154 RESID 10 (V): CB 36.766 36.766 35.717 1.049 RESID 10 (V): H 8.577 8.577 7.786 0.791 RESID 11 (E): N 126.219 126.219 122.158 4.061 RESID 11 (E): HA 4.955 4.955 5.201 -0.246 RESID 11 (E): C 174.538 174.538 175.474 -0.936 RESID 11 (E): CA 54.862 54.862 54.846 0.016 RESID 11 (E): CB 30.836 30.836 31.260 -0.424 RESID 11 (E): H 7.794 7.794 8.364 -0.570 RESID 12 (L): N 126.212 126.212 125.354 0.858 RESID 12 (L): HA 4.646 4.646 4.702 -0.056 RESID 12 (L): C 173.916 173.916 175.257 -1.341 RESID 12 (L): CA 53.137 53.137 54.180 -1.043 RESID 12 (L): CB 46.126 46.126 46.907 -0.781 RESID 12 (L): H 8.848 8.848 8.960 -0.112 RESID 13 (A): N 126.357 126.357 124.406 1.951 RESID 13 (A): HA 5.095 5.095 4.513 0.582 RESID 13 (A): C 177.352 177.352 176.908 0.444 RESID 13 (A): CA 49.920 49.920 51.536 -1.616 RESID 13 (A): CB 19.377 19.377 19.895 -0.518 RESID 13 (A): H 8.494 8.494 8.462 0.032 RESID 14 (K): N 120.000 120.000 120.470 -0.470 RESID 14 (K): HA 3.752 3.752 4.099 -0.347 RESID 14 (K): C 176.313 176.313 176.039 0.274 RESID 14 (K): CA 57.762 57.762 57.832 -0.070 RESID 14 (K): CB 34.469 34.469 33.142 1.327 RESID 14 (K): H 8.496 8.496 8.186 0.310 RESID 15 (N): N 117.473 117.473 116.364 1.109 RESID 15 (N): HA 4.917 4.917 4.462 0.455 RESID 15 (N): CA 52.487 52.487 53.559 -1.072 RESID 15 (N): CB 40.684 40.684 38.667 2.017 RESID 15 (N): H 8.079 8.079 8.140 -0.061 RESID 16 (D): HA 4.259 4.259 4.263 -0.004 RESID 16 (D): C 175.515 175.515 175.382 0.133 RESID 16 (D): CA 55.520 55.520 55.037 0.483 RESID 16 (D): CB 39.303 39.303 40.090 -0.787 RESID 17 (N): N 110.160 110.160 113.914 -3.754 RESID 17 (N): HA 4.232 4.232 4.333 -0.101 RESID 17 (N): C 174.550 174.550 174.934 -0.384 RESID 17 (N): CA 54.349 54.349 54.861 -0.513 RESID 17 (N): CB 38.455 38.455 38.458 -0.003 RESID 17 (N): H 8.959 8.959 8.704 0.255 RESID 18 (S): N 112.013 112.013 114.126 -2.113 RESID 18 (S): HA 4.976 4.976 4.606 0.370 RESID 18 (S): CA 56.519 56.519 57.935 -1.416 RESID 18 (S): CB 65.053 65.053 64.118 0.935 RESID 18 (S): H 7.892 7.892 7.749 0.143 RESID 19 (L): HA 4.256 4.256 4.758 -0.502 RESID 19 (L): C 176.996 176.996 175.220 1.776 RESID 19 (L): CA 55.945 55.945 54.937 1.008 RESID 19 (L): CB 43.178 43.178 43.451 -0.273 RESID 20 (G): N 105.651 105.651 106.335 -0.684 RESID 20 (G): C 176.218 176.218 173.367 2.851 RESID 20 (G): CA 46.868 46.868 44.998 1.870 RESID 20 (G): H 8.804 8.804 8.192 0.612 RESID 21 (I): N 115.348 115.348 119.145 -3.797 RESID 21 (I): HA 4.842 4.842 4.409 0.433 RESID 21 (I): C 175.987 175.987 175.897 0.090 RESID 21 (I): CA 59.795 59.795 59.130 0.665 RESID 21 (I): CB 42.334 42.334 38.517 3.817 RESID 21 (I): H 7.775 7.775 7.664 0.111 RESID 22 (C): N 123.503 123.503 119.461 4.042 RESID 22 (C): C 176.187 176.187 174.106 2.081 RESID 22 (C): CA 53.779 53.779 58.389 -4.610 RESID 22 (C): CB 36.527 36.527 31.617 4.910 RESID 22 (C): H 8.533 8.533 8.335 0.198 RESID 23 (V): N 114.882 114.882 115.369 -0.487 RESID 23 (V): HA 5.448 5.448 5.369 0.079 RESID 23 (V): C 174.219 174.219 174.293 -0.074 RESID 23 (V): CA 59.422 59.422 60.292 -0.870 RESID 23 (V): CB 35.094 35.094 35.637 -0.543 RESID 23 (V): H 7.720 7.720 8.428 -0.708 RESID 24 (T): N 115.462 115.462 113.416 2.046 RESID 24 (T): HA 4.691 4.691 4.482 0.209 RESID 24 (T): C 171.649 171.649 173.517 -1.868 RESID 24 (T): CA 59.560 59.560 60.517 -0.957 RESID 24 (T): CB 70.573 70.573 69.491 1.082 RESID 24 (T): H 9.175 9.175 8.328 0.847 RESID 25 (G): N 111.734 111.734 110.431 1.303 RESID 25 (G): C 174.216 174.216 174.404 -0.188 RESID 25 (G): CA 44.664 44.664 44.886 -0.222 RESID 25 (G): H 8.323 8.323 8.349 -0.026 RESID 26 (G): N 107.524 107.524 109.782 -2.258 RESID 26 (G): C 176.306 176.306 175.254 1.052 RESID 26 (G): CA 43.770 43.770 45.998 -2.228 RESID 26 (G): H 7.541 7.541 7.994 -0.453 RESID 27 (V): N 116.903 116.903 123.622 -6.719 RESID 27 (V): HA 4.128 4.128 3.975 0.153 RESID 27 (V): C 175.716 175.716 176.254 -0.538 RESID 27 (V): CA 63.894 63.894 62.778 1.116 RESID 27 (V): CB 31.963 31.963 31.039 0.924 RESID 27 (V): H 8.055 8.055 7.834 0.221 RESID 28 (N): N 117.840 117.840 113.290 4.550 RESID 28 (N): HA 4.803 4.803 4.391 0.412 RESID 28 (N): C 174.846 174.846 174.934 -0.088 RESID 28 (N): CA 53.480 53.480 54.066 -0.586 RESID 28 (N): CB 37.754 37.754 37.123 0.631 RESID 28 (N): H 8.779 8.779 7.758 1.021 RESID 29 (T): N 111.408 111.408 113.343 -1.935 RESID 29 (T): HA 4.690 4.690 4.214 0.476 RESID 29 (T): CA 61.624 61.624 61.647 -0.023 RESID 29 (T): CB 70.939 70.939 69.728 1.211 RESID 29 (T): H 7.857 7.857 7.730 0.127 RESID 30 (S): N 113.816 113.816 115.278 -1.462 RESID 30 (S): HA 4.537 4.537 4.073 0.464 RESID 30 (S): C 174.867 174.867 174.557 0.310 RESID 30 (S): CA 58.369 58.369 60.359 -1.990 RESID 30 (S): CB 63.547 63.547 62.833 0.714 RESID 30 (S): H 8.438 8.438 8.418 0.020 RESID 31 (V): N 118.013 118.013 115.960 2.053 RESID 31 (V): HA 4.098 4.098 3.690 0.408 RESID 31 (V): C 176.528 176.528 176.253 0.275 RESID 31 (V): CA 62.070 62.070 61.782 0.288 RESID 31 (V): CB 32.507 32.507 31.639 0.868 RESID 31 (V): H 7.567 7.567 7.418 0.149 RESID 32 (R): N 124.719 124.719 127.500 -2.781 RESID 32 (R): HA 4.007 4.007 3.875 0.132 RESID 32 (R): CA 58.009 58.009 59.049 -1.040 RESID 32 (R): CB 29.571 29.571 30.250 -0.679 RESID 32 (R): H 8.501 8.501 8.676 -0.175 RESID 33 (H): HA 4.577 4.577 4.526 0.051 RESID 33 (H): C 175.064 175.064 175.898 -0.834 RESID 33 (H): CA 56.814 56.814 57.328 -0.514 RESID 33 (H): CB 29.091 29.091 30.634 -1.543 RESID 34 (G): N 109.357 109.357 105.280 4.077 RESID 34 (G): C 174.616 174.616 174.566 0.050 RESID 34 (G): CA 46.594 46.594 45.268 1.326 RESID 34 (G): H 8.469 8.469 7.798 0.671 RESID 35 (G): N 104.989 104.989 108.549 -3.560 RESID 35 (G): C 170.518 170.518 174.402 -3.884 RESID 35 (G): CA 44.641 44.641 43.863 0.778 RESID 35 (G): H 7.787 7.787 7.882 -0.095 RESID 36 (I): N 119.808 119.808 121.455 -1.647 RESID 36 (I): HA 4.746 4.746 4.732 0.014 RESID 36 (I): C 174.616 174.616 175.607 -0.991 RESID 36 (I): CA 56.955 56.955 60.457 -3.502 RESID 36 (I): CB 35.618 35.618 36.792 -1.175 RESID 36 (I): H 8.362 8.362 8.069 0.293 RESID 37 (Y): N 123.168 123.168 127.726 -4.558 RESID 37 (Y): HA 5.268 5.268 4.824 0.444 RESID 37 (Y): C 176.069 176.069 175.874 0.195 RESID 37 (Y): CA 55.959 55.959 56.318 -0.359 RESID 37 (Y): CB 42.436 42.436 40.712 1.724 RESID 37 (Y): H 8.904 8.904 9.020 -0.116 RESID 38 (V): N 120.273 120.273 122.063 -1.790 RESID 38 (V): HA 3.799 3.799 4.265 -0.466 RESID 38 (V): C 175.886 175.886 176.569 -0.683 RESID 38 (V): CA 64.084 64.084 62.755 1.329 RESID 38 (V): CB 31.444 31.444 30.894 0.550 RESID 38 (V): H 9.230 9.230 9.129 0.101 RESID 39 (K): N 133.619 133.619 129.222 4.397 RESID 39 (K): HA 4.389 4.389 4.168 0.221 RESID 39 (K): C 174.763 174.763 175.547 -0.784 RESID 39 (K): CA 56.536 56.536 57.824 -1.288 RESID 39 (K): CB 34.539 34.539 32.974 1.565 RESID 39 (K): H 9.584 9.584 8.195 1.389 RESID 40 (A): N 117.459 117.459 118.178 -0.719 RESID 40 (A): HA 4.504 4.504 4.577 -0.073 RESID 40 (A): C 174.686 174.686 174.814 -0.128 RESID 40 (A): CA 51.897 51.897 51.825 0.072 RESID 40 (A): CB 22.245 22.245 21.427 0.818 RESID 40 (A): H 7.584 7.584 7.224 0.360 RESID 41 (V): N 120.599 120.599 120.486 0.113 RESID 41 (V): HA 4.379 4.379 4.382 -0.003 RESID 41 (V): C 175.714 175.714 175.634 0.080 RESID 41 (V): CA 61.149 61.149 61.456 -0.307 RESID 41 (V): CB 32.506 32.506 34.811 -2.305 RESID 41 (V): H 8.747 8.747 8.436 0.311 RESID 42 (I): N 127.775 127.775 123.722 4.053 RESID 42 (I): HA 4.127 4.127 4.658 -0.531 RESID 42 (I): CA 58.826 58.826 57.289 1.537 RESID 42 (I): CB 38.216 38.216 37.017 1.199 RESID 42 (I): H 7.827 7.827 8.408 -0.581 RESID 43 (P): HA 4.475 4.475 4.499 -0.024 RESID 43 (P): C 177.234 177.234 176.506 0.728 RESID 43 (P): CA 64.177 64.177 62.483 1.694 RESID 43 (P): CB 31.801 31.801 32.603 -0.802 RESID 44 (Q): N 116.932 116.932 113.470 3.462 RESID 44 (Q): HA 3.848 3.848 4.017 -0.169 RESID 44 (Q): C 175.628 175.628 175.487 0.141 RESID 44 (Q): CA 58.141 58.141 57.106 1.035 RESID 44 (Q): CB 26.441 26.441 27.685 -1.244 RESID 44 (Q): H 9.388 9.388 8.726 0.662 RESID 45 (G): N 106.131 106.131 104.378 1.753 RESID 45 (G): C 174.404 174.404 173.791 0.613 RESID 45 (G): CA 44.658 44.658 43.564 1.094 RESID 45 (G): H 7.875 7.875 7.315 0.560 RESID 46 (A): N 121.011 121.011 123.015 -2.004 RESID 46 (A): HA 4.051 4.051 4.036 0.015 RESID 46 (A): C 180.673 180.673 178.933 1.740 RESID 46 (A): CA 55.045 55.045 55.536 -0.491 RESID 46 (A): CB 18.508 18.508 18.564 -0.056 RESID 46 (A): H 9.017 9.017 8.947 0.070 RESID 47 (A): N 118.848 118.848 121.315 -2.467 RESID 47 (A): HA 4.068 4.068 3.892 0.176 RESID 47 (A): C 180.699 180.699 179.695 1.004 RESID 47 (A): CA 54.917 54.917 55.123 -0.206 RESID 47 (A): CB 18.630 18.630 17.940 0.690 RESID 47 (A): H 7.754 7.754 8.187 -0.433 RESID 48 (E): N 124.400 124.400 119.295 5.105 RESID 48 (E): HA 3.823 3.823 3.994 -0.171 RESID 48 (E): C 178.174 178.174 178.588 -0.414 RESID 48 (E): CA 59.909 59.909 58.591 1.318 RESID 48 (E): CB 29.759 29.759 29.170 0.589 RESID 48 (E): H 9.317 9.317 8.417 0.900 RESID 49 (S): N 113.388 113.388 113.258 0.130 RESID 49 (S): HA 4.100 4.100 4.220 -0.120 RESID 49 (S): C 175.693 175.693 176.809 -1.116 RESID 49 (S): CA 61.233 61.233 60.590 0.643 RESID 49 (S): CB 62.780 62.780 63.157 -0.377 RESID 49 (S): H 8.115 8.115 8.247 -0.132 RESID 50 (D): N 120.047 120.047 119.326 0.721 RESID 50 (D): HA 4.378 4.378 4.602 -0.224 RESID 50 (D): C 177.650 177.650 176.879 0.771 RESID 50 (D): CA 57.214 57.214 55.074 2.140 RESID 50 (D): CB 44.241 44.241 41.808 2.433 RESID 50 (D): H 7.609 7.609 8.251 -0.642 RESID 51 (G): N 102.979 102.979 107.420 -4.441 RESID 51 (G): C 174.977 174.977 174.638 0.339 RESID 51 (G): CA 46.352 46.352 45.714 0.638 RESID 51 (G): H 7.372 7.372 7.648 -0.276 RESID 52 (R): N 117.579 117.579 118.454 -0.875 RESID 52 (R): HA 4.314 4.314 4.401 -0.087 RESID 52 (R): C 175.886 175.886 175.288 0.598 RESID 52 (R): CA 57.894 57.894 55.793 2.101 RESID 52 (R): CB 33.246 33.246 30.794 2.452 RESID 52 (R): H 7.966 7.966 7.867 0.099 RESID 53 (I): N 120.155 120.155 118.087 2.068 RESID 53 (I): HA 4.236 4.236 4.205 0.031 RESID 53 (I): C 173.773 173.773 173.510 0.263 RESID 53 (I): CA 61.405 61.405 59.930 1.475 RESID 53 (I): CB 39.641 39.641 41.839 -2.198 RESID 53 (I): H 8.225 8.225 7.238 0.987 RESID 54 (H): N 123.751 123.751 122.444 1.307 RESID 54 (H): HA 4.790 4.790 4.797 -0.007 RESID 54 (H): C 173.696 173.696 174.402 -0.706 RESID 54 (H): CA 54.844 54.844 54.197 0.648 RESID 54 (H): CB 33.566 33.566 33.587 -0.021 RESID 54 (H): H 9.061 9.061 8.033 1.028 RESID 55 (K): N 120.590 120.590 119.563 1.027 RESID 55 (K): HA 3.626 3.626 4.275 -0.649 RESID 55 (K): C 176.916 176.916 177.297 -0.381 RESID 55 (K): CA 58.304 58.304 57.777 0.527 RESID 55 (K): CB 32.421 32.421 32.906 -0.484 RESID 55 (K): H 8.670 8.670 8.577 0.093 RESID 56 (G): N 114.645 114.645 111.091 3.554 RESID 56 (G): C 174.438 174.438 174.566 -0.128 RESID 56 (G): CA 44.762 44.762 45.166 -0.404 RESID 56 (G): H 9.201 9.201 8.966 0.235 RESID 57 (D): N 121.982 121.982 124.708 -2.726 RESID 57 (D): HA 4.887 4.887 4.596 0.291 RESID 57 (D): C 174.623 174.623 175.156 -0.533 RESID 57 (D): CA 55.836 55.836 55.694 0.142 RESID 57 (D): CB 41.083 41.083 41.143 -0.060 RESID 57 (D): H 8.058 8.058 7.645 0.413 RESID 58 (R): N 123.240 123.240 119.437 3.803 RESID 58 (R): HA 4.615 4.615 4.987 -0.372 RESID 58 (R): C 175.573 175.573 175.553 0.020 RESID 58 (R): CA 54.521 54.521 54.731 -0.210 RESID 58 (R): CB 33.701 33.701 33.388 0.313 RESID 58 (R): H 9.078 9.078 8.277 0.801 RESID 59 (V): N 126.202 126.202 122.038 4.164 RESID 59 (V): HA 3.863 3.863 4.165 -0.302 RESID 59 (V): C 174.458 174.458 175.580 -1.122 RESID 59 (V): CA 62.203 62.203 62.965 -0.762 RESID 59 (V): CB 30.998 30.998 31.673 -0.675 RESID 59 (V): H 8.897 8.897 8.489 0.408 RESID 60 (L): N 127.163 127.163 127.986 -0.823 RESID 60 (L): HA 4.296 4.296 4.456 -0.160 RESID 60 (L): C 178.289 178.289 176.388 1.901 RESID 60 (L): CA 56.054 56.054 56.138 -0.084 RESID 60 (L): CB 42.612 42.612 43.023 -0.411 RESID 60 (L): H 9.213 9.213 8.628 0.585 RESID 61 (A): N 118.886 118.886 117.186 1.700 RESID 61 (A): HA 4.954 4.954 5.101 -0.147 RESID 61 (A): C 175.288 175.288 175.347 -0.059 RESID 61 (A): CA 52.279 52.279 50.403 1.876 RESID 61 (A): CB 22.096 22.096 22.458 -0.362 RESID 61 (A): H 7.741 7.741 7.324 0.417 RESID 62 (V): N 119.929 119.929 120.607 -0.678 RESID 62 (V): HA 4.450 4.450 4.236 0.214 RESID 62 (V): C 175.323 175.323 176.170 -0.847 RESID 62 (V): CA 60.418 60.418 60.823 -0.405 RESID 62 (V): CB 34.050 34.050 34.076 -0.026 RESID 62 (V): H 8.256 8.256 8.058 0.198 RESID 63 (N): N 128.933 128.933 127.346 1.587 RESID 63 (N): HA 4.545 4.545 4.417 0.128 RESID 63 (N): C 175.197 175.197 175.137 0.060 RESID 63 (N): CA 54.168 54.168 54.536 -0.368 RESID 63 (N): CB 36.896 36.896 37.998 -1.101 RESID 63 (N): H 10.392 10.392 9.201 1.191 RESID 64 (G): N 103.413 103.413 103.032 0.381 RESID 64 (G): C 173.872 173.872 174.302 -0.430 RESID 64 (G): CA 45.171 45.171 44.980 0.191 RESID 64 (G): H 9.085 9.085 8.429 0.656 RESID 65 (V): N 123.643 123.643 124.367 -0.724 RESID 65 (V): HA 3.948 3.948 4.012 -0.064 RESID 65 (V): C 175.645 175.645 175.743 -0.098 RESID 65 (V): CA 62.136 62.136 62.361 -0.225 RESID 65 (V): CB 31.640 31.640 31.775 -0.135 RESID 65 (V): H 8.028 8.028 7.945 0.083 RESID 66 (S): N 120.923 120.923 124.429 -3.506 RESID 66 (S): HA 4.334 4.334 4.234 0.100 RESID 66 (S): C 176.388 176.388 173.681 2.707 RESID 66 (S): CA 58.342 58.342 59.913 -1.571 RESID 66 (S): CB 63.562 63.562 63.288 0.274 RESID 66 (S): H 8.647 8.647 8.677 -0.030 RESID 67 (L): N 125.116 125.116 125.527 -0.411 RESID 67 (L): HA 4.438 4.438 4.689 -0.251 RESID 67 (L): C 176.462 176.462 175.965 0.497 RESID 67 (L): CA 53.732 53.732 53.957 -0.225 RESID 67 (L): CB 40.890 40.890 42.855 -1.966 RESID 67 (L): H 8.292 8.292 8.286 0.006 RESID 68 (E): N 123.552 123.552 119.561 3.991 RESID 68 (E): HA 4.035 4.035 4.060 -0.025 RESID 68 (E): C 177.767 177.767 177.232 0.535 RESID 68 (E): CA 58.571 58.571 57.478 1.093 RESID 68 (E): CB 29.052 29.052 28.815 0.237 RESID 68 (E): H 8.305 8.305 7.929 0.376 RESID 69 (G): N 115.496 115.496 113.772 1.724 RESID 69 (G): C 173.618 173.618 174.160 -0.542 RESID 69 (G): CA 45.396 45.396 44.856 0.540 RESID 69 (G): H 8.977 8.977 8.553 0.424 RESID 70 (A): N 121.999 121.999 124.325 -2.326 RESID 70 (A): HA 4.502 4.502 4.695 -0.193 RESID 70 (A): C 179.820 179.820 176.598 3.222 RESID 70 (A): CA 52.415 52.415 50.998 1.417 RESID 70 (A): CB 19.638 19.638 20.758 -1.120 RESID 70 (A): H 7.807 7.807 7.939 -0.132 RESID 71 (T): N 111.294 111.294 112.473 -1.179 RESID 71 (T): HA 4.515 4.515 4.560 -0.045 RESID 71 (T): C 174.717 174.717 176.338 -1.621 RESID 71 (T): CA 60.692 60.692 60.326 0.366 RESID 71 (T): CB 71.274 71.274 70.909 0.365 RESID 71 (T): H 8.222 8.222 8.287 -0.065 RESID 72 (H): N 121.871 121.871 118.958 2.913 RESID 72 (H): HA 3.860 3.860 4.237 -0.377 RESID 72 (H): C 176.702 176.702 176.955 -0.253 RESID 72 (H): CA 61.983 61.983 60.002 1.981 RESID 72 (H): CB 30.047 30.047 28.652 1.395 RESID 72 (H): H 9.217 9.217 9.056 0.161 RESID 73 (K): N 116.941 116.941 119.612 -2.671 RESID 73 (K): HA 3.824 3.824 3.801 0.023 RESID 73 (K): C 178.288 178.288 179.170 -0.882 RESID 73 (K): CA 59.350 59.350 59.052 0.298 RESID 73 (K): CB 32.811 32.811 31.430 1.381 RESID 73 (K): H 8.429 8.429 7.667 0.762 RESID 74 (Q): N 116.915 116.915 118.532 -1.617 RESID 74 (Q): HA 3.869 3.869 3.903 -0.034 RESID 74 (Q): C 179.732 179.732 178.656 1.076 RESID 74 (Q): CA 58.599 58.599 58.945 -0.346 RESID 74 (Q): CB 28.351 28.351 28.407 -0.056 RESID 74 (Q): H 7.660 7.660 7.705 -0.045 RESID 75 (A): N 122.673 122.673 122.770 -0.097 RESID 75 (A): HA 3.788 3.788 3.931 -0.143 RESID 75 (A): C 179.078 179.078 179.587 -0.509 RESID 75 (A): CA 55.566 55.566 55.507 0.059 RESID 75 (A): CB 18.851 18.851 18.451 0.400 RESID 75 (A): H 8.379 8.379 8.239 0.140 RESID 76 (V): N 112.831 112.831 115.062 -2.231 RESID 76 (V): HA 3.505 3.505 3.825 -0.320 RESID 76 (V): CA 65.895 65.895 65.416 0.479 RESID 76 (V): CB 30.691 30.691 30.969 -0.278 RESID 76 (V): H 8.239 8.239 7.804 0.435 RESID 77 (C): C 177.150 177.150 177.242 -0.092 RESID 77 (C): CA 60.391 60.391 63.169 -2.778 RESID 77 (C): CB 35.782 35.782 25.475 10.307 RESID 78 (T): N 117.507 117.507 116.647 0.860 RESID 78 (T): HA 3.858 3.858 4.052 -0.194 RESID 78 (T): C 176.460 176.460 175.606 0.854 RESID 78 (T): CA 67.123 67.123 66.098 1.025 RESID 78 (T): CB 68.123 68.123 68.763 -0.640 RESID 78 (T): H 8.015 8.015 8.120 -0.105 RESID 79 (L): N 119.666 119.666 121.651 -1.985 RESID 79 (L): HA 3.750 3.750 4.046 -0.296 RESID 79 (L): CA 58.190 58.190 57.579 0.611 RESID 79 (L): CB 42.072 42.072 41.812 0.260 RESID 79 (L): H 7.984 7.984 7.699 0.285 RESID 80 (R): HA 4.197 4.197 4.028 0.169 RESID 80 (R): C 177.750 177.750 178.573 -0.823 RESID 80 (R): CA 58.307 58.307 59.429 -1.123 RESID 80 (R): CB 30.092 30.092 30.448 -0.356 RESID 81 (N): N 119.843 119.843 119.350 0.493 RESID 81 (N): HA 4.984 4.984 4.674 0.310 RESID 81 (N): C 174.819 174.819 174.965 -0.146 RESID 81 (N): CA 53.113 53.113 53.641 -0.528 RESID 81 (N): CB 37.668 37.668 37.028 0.640 RESID 81 (N): H 7.648 7.648 7.907 -0.259 RESID 82 (T): N 109.907 109.907 112.343 -2.436 RESID 82 (T): HA 4.447 4.447 4.700 -0.253 RESID 82 (T): C 175.114 175.114 174.612 0.502 RESID 82 (T): CA 59.944 59.944 60.760 -0.816 RESID 82 (T): CB 72.611 72.611 71.362 1.249 RESID 82 (T): H 7.668 7.668 7.787 -0.119 RESID 83 (G): N 109.505 109.505 107.485 2.020 RESID 83 (G): C 173.467 173.467 174.987 -1.520 RESID 83 (G): CA 44.092 44.092 44.134 -0.042 RESID 83 (G): H 8.421 8.421 8.575 -0.154 RESID 84 (Q): N 117.276 117.276 119.390 -2.114 RESID 84 (Q): HA 3.963 3.963 4.089 -0.126 RESID 84 (Q): C 175.254 175.254 176.552 -1.298 RESID 84 (Q): CA 58.443 58.443 58.384 0.059 RESID 84 (Q): CB 28.973 28.973 28.994 -0.021 RESID 84 (Q): H 8.224 8.224 8.591 -0.367 RESID 85 (V): N 116.186 116.186 116.922 -0.736 RESID 85 (V): HA 4.654 4.654 4.113 0.541 RESID 85 (V): C 175.879 175.879 175.042 0.837 RESID 85 (V): CA 61.298 61.298 62.047 -0.749 RESID 85 (V): CB 33.130 33.130 33.118 0.012 RESID 85 (V): H 7.699 7.699 7.679 0.020 RESID 86 (V): N 128.499 128.499 124.529 3.970 RESID 86 (V): HA 4.447 4.447 4.312 0.135 RESID 86 (V): C 173.365 173.365 174.481 -1.116 RESID 86 (V): CA 60.965 60.965 61.386 -0.421 RESID 86 (V): CB 34.987 34.987 33.113 1.874 RESID 86 (V): H 9.043 9.043 9.129 -0.086 RESID 87 (H): N 126.357 126.357 128.376 -2.019 RESID 87 (H): HA 4.996 4.996 5.424 -0.428 RESID 87 (H): C 174.387 174.387 173.786 0.601 RESID 87 (H): CA 55.802 55.802 54.454 1.348 RESID 87 (H): CB 31.179 31.179 31.865 -0.686 RESID 87 (H): H 8.855 8.855 8.845 0.010 RESID 88 (L): N 126.780 126.780 124.636 2.144 RESID 88 (L): HA 4.960 4.960 4.749 0.211 RESID 88 (L): C 173.365 173.365 173.908 -0.543 RESID 88 (L): CA 53.494 53.494 53.293 0.201 RESID 88 (L): CB 45.187 45.187 43.697 1.490 RESID 88 (L): H 9.016 9.016 7.754 1.262 RESID 89 (L): N 124.435 124.435 123.067 1.368 RESID 89 (L): HA 4.721 4.721 4.395 0.326 RESID 89 (L): C 175.213 175.213 176.369 -1.156 RESID 89 (L): CA 53.661 53.661 54.315 -0.654 RESID 89 (L): CB 45.391 45.391 42.564 2.827 RESID 89 (L): H 7.965 7.965 7.948 0.017 RESID 90 (L): N 127.444 127.444 117.445 9.999 RESID 90 (L): HA 5.283 5.283 5.390 -0.107 RESID 90 (L): C 173.560 173.560 175.180 -1.620 RESID 90 (L): CA 54.088 54.088 52.106 1.982 RESID 90 (L): CB 45.956 45.956 44.991 0.965 RESID 90 (L): H 8.909 8.909 7.749 1.160 RESID 91 (E): N 118.954 118.954 115.805 3.149 RESID 91 (E): HA 5.062 5.062 5.109 -0.047 RESID 91 (E): C 176.652 176.652 176.301 0.351 RESID 91 (E): CA 53.787 53.787 53.708 0.079 RESID 91 (E): CB 33.846 33.846 33.061 0.785 RESID 91 (E): H 8.813 8.813 8.552 0.261 RESID 92 (K): N 129.055 129.055 121.951 7.104 RESID 92 (K): HA 4.387 4.387 4.296 0.091 RESID 92 (K): C 178.000 178.000 177.371 0.629 RESID 92 (K): CA 56.262 56.262 56.754 -0.492 RESID 92 (K): CB 32.071 32.071 32.581 -0.511 RESID 92 (K): H 9.362 9.362 8.896 0.466 RESID 93 (G): N 117.893 117.893 110.570 7.323 RESID 93 (G): C 173.147 173.147 174.787 -1.640 RESID 93 (G): CA 45.173 45.173 44.739 0.434 RESID 93 (G): H 9.698 9.698 9.551 0.147 RESID 94 (Q): N 116.797 116.797 119.611 -2.814 RESID 94 (Q): HA 4.262 4.262 3.725 0.537 RESID 94 (Q): C 175.942 175.942 176.431 -0.489 RESID 94 (Q): CA 55.514 55.514 58.136 -2.622 RESID 94 (Q): CB 29.688 29.688 27.185 2.503 RESID 94 (Q): H 8.252 8.252 8.308 -0.056 RESID 95 (S): N 118.117 118.117 115.989 2.128 RESID 95 (S): HA 4.658 4.658 4.654 0.004 RESID 95 (S): CA 56.588 56.588 55.967 0.621 RESID 95 (S): CB 63.194 63.194 63.045 0.149 RESID 95 (S): H 8.377 8.377 8.271 0.106 RESID 96 (P): HA 4.477 4.477 4.598 -0.121 RESID 96 (P): C 176.291 176.291 176.432 -0.141 RESID 96 (P): CA 63.511 63.511 63.568 -0.057 RESID 96 (P): CB 31.953 31.953 32.029 -0.076 N HA C CA CB H RESID 3 (K): 3.391 0.103 ----- -0.573 -0.869 0.681 RESID 4 (P): ----- -0.194 0.269 0.383 0.697 ----- RESID 5 (G): -0.337 ----- 0.076 0.332 ----- 0.432 RESID 6 (D): -0.114 -0.019 0.032 0.597 -0.429 0.479 RESID 7 (I): -1.661 0.547 0.920 -0.858 -1.013 0.077 RESID 8 (F): 1.411 0.005 -1.938 -0.073 0.602 1.079 RESID 9 (E): -0.997 0.914 0.377 -1.240 1.892 0.004 RESID 10 (V): 1.930 -0.432 -0.721 1.154 1.049 0.791 RESID 11 (E): 4.061 -0.246 -0.936 0.016 -0.424 -0.570 RESID 12 (L): 0.858 -0.056 -1.341 -1.043 -0.781 -0.112 RESID 13 (A): 1.951 0.582 0.444 -1.616 -0.518 0.032 RESID 14 (K): -0.470 -0.347 0.274 -0.070 1.327 0.310 RESID 15 (N): 1.109 0.455 ----- -1.072 2.017 -0.061 RESID 16 (D): ----- -0.004 0.133 0.483 -0.787 ----- RESID 17 (N): -3.754 -0.101 -0.384 -0.513 -0.003 0.255 RESID 18 (S): -2.113 0.370 ----- -1.416 0.935 0.143 RESID 19 (L): ----- -0.502 1.776 1.008 -0.273 ----- RESID 20 (G): -0.684 ----- 2.851 1.870 ----- 0.612 RESID 21 (I): -3.797 0.433 0.090 0.665 3.817 0.111 RESID 22 (C): 4.042 ----- 2.081 -4.610 4.910 0.198 RESID 23 (V): -0.487 0.079 -0.074 -0.870 -0.543 -0.708 RESID 24 (T): 2.046 0.209 -1.868 -0.957 1.082 0.847 RESID 25 (G): 1.303 ----- -0.188 -0.222 ----- -0.026 RESID 26 (G): -2.258 ----- 1.052 -2.228 ----- -0.453 RESID 27 (V): -6.719 0.153 -0.538 1.116 0.924 0.221 RESID 28 (N): 4.550 0.412 -0.088 -0.586 0.631 1.021 RESID 29 (T): -1.935 0.476 ----- -0.023 1.211 0.127 RESID 30 (S): -1.462 0.464 0.310 -1.990 0.714 0.020 RESID 31 (V): 2.053 0.408 0.275 0.288 0.868 0.149 RESID 32 (R): -2.781 0.132 ----- -1.040 -0.679 -0.175 RESID 33 (H): ----- 0.051 -0.834 -0.514 -1.543 ----- RESID 34 (G): 4.077 ----- 0.050 1.326 ----- 0.671 RESID 35 (G): -3.560 ----- -3.884 0.778 ----- -0.095 RESID 36 (I): -1.647 0.014 -0.991 -3.502 -1.175 0.293 RESID 37 (Y): -4.558 0.444 0.195 -0.359 1.724 -0.116 RESID 38 (V): -1.790 -0.466 -0.683 1.329 0.550 0.101 RESID 39 (K): 4.397 0.221 -0.784 -1.288 1.565 1.389 RESID 40 (A): -0.719 -0.073 -0.128 0.072 0.818 0.360 RESID 41 (V): 0.113 -0.003 0.080 -0.307 -2.305 0.311 RESID 42 (I): 4.053 -0.531 ----- 1.537 1.199 -0.581 RESID 43 (P): ----- -0.024 0.728 1.694 -0.802 ----- RESID 44 (Q): 3.462 -0.169 0.141 1.035 -1.244 0.662 RESID 45 (G): 1.753 ----- 0.613 1.094 ----- 0.560 RESID 46 (A): -2.004 0.015 1.740 -0.491 -0.056 0.070 RESID 47 (A): -2.467 0.176 1.004 -0.206 0.690 -0.433 RESID 48 (E): 5.105 -0.171 -0.414 1.318 0.589 0.900 RESID 49 (S): 0.130 -0.120 -1.116 0.643 -0.377 -0.132 RESID 50 (D): 0.721 -0.224 0.771 2.140 2.433 -0.642 RESID 51 (G): -4.441 ----- 0.339 0.638 ----- -0.276 RESID 52 (R): -0.875 -0.087 0.598 2.101 2.452 0.099 RESID 53 (I): 2.068 0.031 0.263 1.475 -2.198 0.987 RESID 54 (H): 1.307 -0.007 -0.706 0.648 -0.021 1.028 RESID 55 (K): 1.027 -0.649 -0.381 0.527 -0.484 0.093 RESID 56 (G): 3.554 ----- -0.128 -0.404 ----- 0.235 RESID 57 (D): -2.726 0.291 -0.533 0.142 -0.060 0.413 RESID 58 (R): 3.803 -0.372 0.020 -0.210 0.313 0.801 RESID 59 (V): 4.164 -0.302 -1.122 -0.762 -0.675 0.408 RESID 60 (L): -0.823 -0.160 1.901 -0.084 -0.411 0.585 RESID 61 (A): 1.700 -0.147 -0.059 1.876 -0.362 0.417 RESID 62 (V): -0.678 0.214 -0.847 -0.405 -0.026 0.198 RESID 63 (N): 1.587 0.128 0.060 -0.368 -1.101 1.191 RESID 64 (G): 0.381 ----- -0.430 0.191 ----- 0.656 RESID 65 (V): -0.724 -0.064 -0.098 -0.225 -0.135 0.083 RESID 66 (S): -3.506 0.100 2.707 -1.571 0.274 -0.030 RESID 67 (L): -0.411 -0.251 0.497 -0.225 -1.966 0.006 RESID 68 (E): 3.991 -0.025 0.535 1.093 0.237 0.376 RESID 69 (G): 1.724 ----- -0.542 0.540 ----- 0.424 RESID 70 (A): -2.326 -0.193 3.222 1.417 -1.120 -0.132 RESID 71 (T): -1.179 -0.045 -1.621 0.366 0.365 -0.065 RESID 72 (H): 2.913 -0.377 -0.253 1.981 1.395 0.161 RESID 73 (K): -2.671 0.023 -0.882 0.298 1.381 0.762 RESID 74 (Q): -1.617 -0.034 1.076 -0.346 -0.056 -0.045 RESID 75 (A): -0.097 -0.143 -0.509 0.059 0.400 0.140 RESID 76 (V): -2.231 -0.320 ----- 0.479 -0.278 0.435 RESID 77 (C): ----- ----- -0.092 -2.778 10.307 ----- RESID 78 (T): 0.860 -0.194 0.854 1.025 -0.640 -0.105 RESID 79 (L): -1.985 -0.296 ----- 0.611 0.260 0.285 RESID 80 (R): ----- 0.169 -0.823 -1.123 -0.356 ----- RESID 81 (N): 0.493 0.310 -0.146 -0.528 0.640 -0.259 RESID 82 (T): -2.436 -0.253 0.502 -0.816 1.249 -0.119 RESID 83 (G): 2.020 ----- -1.520 -0.042 ----- -0.154 RESID 84 (Q): -2.114 -0.126 -1.298 0.059 -0.021 -0.367 RESID 85 (V): -0.736 0.541 0.837 -0.749 0.012 0.020 RESID 86 (V): 3.970 0.135 -1.116 -0.421 1.874 -0.086 RESID 87 (H): -2.019 -0.428 0.601 1.348 -0.686 0.010 RESID 88 (L): 2.144 0.211 -0.543 0.201 1.490 1.262 RESID 89 (L): 1.368 0.326 -1.156 -0.654 2.827 0.017 RESID 90 (L): 9.999 -0.107 -1.620 1.982 0.965 1.160 RESID 91 (E): 3.149 -0.047 0.351 0.079 0.785 0.261 RESID 92 (K): 7.104 0.091 0.629 -0.492 -0.511 0.466 RESID 93 (G): 7.323 ----- -1.640 0.434 ----- 0.147 RESID 94 (Q): -2.814 0.537 -0.489 -2.622 2.503 -0.056 RESID 95 (S): 2.128 0.004 ----- 0.621 0.149 0.106 RESID 96 (P): ----- -0.121 -0.141 -0.057 -0.076 ----- DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 86 Average Difference: -0.448 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 106 Average Difference: -0.066 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 86 Average Difference: 0.049 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 95 Average Difference: 0.013 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 82 Average Difference: -0.449 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 86 Average Difference: -0.237 +/- 0.447 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.421 0.052 RESID 2 (P): C 175.857 175.857 176.098 -0.241 RESID 2 (P): CA 62.843 62.843 61.814 1.029 RESID 2 (P): CB 32.268 32.268 31.968 0.300 RESID 3 (K): N 124.698 124.698 121.103 3.595 RESID 3 (K): HA 4.590 4.590 4.571 0.019 RESID 3 (K): CA 53.618 53.618 54.272 -0.654 RESID 3 (K): CB 31.556 31.556 32.276 -0.720 RESID 3 (K): H 8.952 8.952 7.968 0.984 RESID 4 (P): HA 3.944 3.944 4.236 -0.292 RESID 4 (P): C 177.504 177.504 177.155 0.349 RESID 4 (P): CA 64.544 64.544 63.938 0.606 RESID 4 (P): CB 31.770 31.770 31.161 0.609 RESID 5 (G): N 113.728 113.728 113.604 0.124 RESID 5 (G): C 174.146 174.146 173.867 0.279 RESID 5 (G): CA 45.033 45.033 44.924 0.109 RESID 5 (G): H 9.011 9.011 8.300 0.711 RESID 6 (D): N 121.776 121.776 121.618 0.158 RESID 6 (D): HA 4.670 4.670 4.815 -0.145 RESID 6 (D): C 175.673 175.673 175.802 -0.129 RESID 6 (D): CA 54.918 54.918 53.376 1.542 RESID 6 (D): CB 41.446 41.446 42.052 -0.606 RESID 6 (D): H 8.468 8.468 8.164 0.304 RESID 7 (I): N 121.570 121.570 123.732 -2.162 RESID 7 (I): HA 5.331 5.331 4.837 0.494 RESID 7 (I): C 176.824 176.824 175.671 1.153 RESID 7 (I): CA 59.601 59.601 59.352 0.249 RESID 7 (I): CB 38.254 38.254 37.257 0.997 RESID 7 (I): H 8.362 8.362 8.364 -0.002 RESID 8 (F): N 125.816 125.816 124.191 1.625 RESID 8 (F): HA 5.072 5.072 5.113 -0.041 RESID 8 (F): C 171.149 171.149 173.512 -2.363 RESID 8 (F): CA 55.529 55.529 55.259 0.270 RESID 8 (F): CB 41.312 41.312 41.649 -0.337 RESID 8 (F): H 9.476 9.476 8.627 0.849 RESID 9 (E): N 118.961 118.961 120.317 -1.356 RESID 9 (E): HA 5.213 5.213 4.540 0.673 RESID 9 (E): C 175.995 175.995 175.766 0.229 RESID 9 (E): CA 53.989 53.989 55.533 -1.544 RESID 9 (E): CB 33.428 33.428 32.398 1.030 RESID 9 (E): H 8.490 8.490 8.625 -0.135 RESID 10 (V): N 119.964 119.964 117.151 2.813 RESID 10 (V): HA 4.137 4.137 4.628 -0.491 RESID 10 (V): C 173.221 173.221 173.865 -0.644 RESID 10 (V): CA 61.091 61.091 59.560 1.531 RESID 10 (V): CB 36.766 36.766 35.310 1.456 RESID 10 (V): H 8.577 8.577 7.936 0.641 RESID 11 (E): N 126.219 126.219 123.753 2.466 RESID 11 (E): HA 4.955 4.955 5.198 -0.243 RESID 11 (E): C 174.538 174.538 175.533 -0.995 RESID 11 (E): CA 54.862 54.862 54.654 0.208 RESID 11 (E): CB 30.836 30.836 30.650 0.186 RESID 11 (E): H 7.794 7.794 8.342 -0.548 RESID 12 (L): N 126.212 126.212 126.096 0.116 RESID 12 (L): HA 4.646 4.646 4.739 -0.093 RESID 12 (L): C 173.916 173.916 175.362 -1.446 RESID 12 (L): CA 53.137 53.137 53.741 -0.604 RESID 12 (L): CB 46.126 46.126 46.633 -0.507 RESID 12 (L): H 8.848 8.848 8.312 0.536 RESID 13 (A): N 126.357 126.357 125.086 1.271 RESID 13 (A): HA 5.095 5.095 4.482 0.613 RESID 13 (A): C 177.352 177.352 177.122 0.230 RESID 13 (A): CA 49.920 49.920 51.557 -1.637 RESID 13 (A): CB 19.377 19.377 20.240 -0.863 RESID 13 (A): H 8.494 8.494 8.520 -0.026 RESID 14 (K): N 120.000 120.000 120.444 -0.444 RESID 14 (K): HA 3.752 3.752 4.058 -0.306 RESID 14 (K): C 176.313 176.313 176.717 -0.404 RESID 14 (K): CA 57.762 57.762 58.107 -0.345 RESID 14 (K): CB 34.469 34.469 33.066 1.403 RESID 14 (K): H 8.496 8.496 8.209 0.287 RESID 15 (N): N 117.473 117.473 116.669 0.804 RESID 15 (N): HA 4.917 4.917 4.459 0.458 RESID 15 (N): CA 52.487 52.487 53.545 -1.058 RESID 15 (N): CB 40.684 40.684 38.317 2.367 RESID 15 (N): H 8.079 8.079 8.347 -0.268 RESID 16 (D): HA 4.259 4.259 4.370 -0.111 RESID 16 (D): C 175.515 175.515 176.023 -0.508 RESID 16 (D): CA 55.520 55.520 55.118 0.402 RESID 16 (D): CB 39.303 39.303 39.391 -0.088 RESID 17 (N): N 110.160 110.160 112.339 -2.179 RESID 17 (N): HA 4.232 4.232 4.196 0.036 RESID 17 (N): C 174.550 174.550 173.983 0.567 RESID 17 (N): CA 54.349 54.349 55.142 -0.793 RESID 17 (N): CB 38.455 38.455 38.322 0.133 RESID 17 (N): H 8.959 8.959 8.568 0.391 RESID 18 (S): N 112.013 112.013 114.540 -2.527 RESID 18 (S): HA 4.976 4.976 4.610 0.366 RESID 18 (S): CA 56.519 56.519 56.597 -0.078 RESID 18 (S): CB 65.053 65.053 63.803 1.250 RESID 18 (S): H 7.892 7.892 7.458 0.434 RESID 19 (L): HA 4.256 4.256 4.568 -0.312 RESID 19 (L): C 176.996 176.996 177.730 -0.734 RESID 19 (L): CA 55.945 55.945 55.603 0.342 RESID 19 (L): CB 43.178 43.178 42.216 0.962 RESID 20 (G): N 105.651 105.651 105.159 0.492 RESID 20 (G): C 176.218 176.218 174.630 1.588 RESID 20 (G): CA 46.868 46.868 45.406 1.462 RESID 20 (G): H 8.804 8.804 8.470 0.334 RESID 21 (I): N 115.348 115.348 119.783 -4.435 RESID 21 (I): HA 4.842 4.842 4.155 0.687 RESID 21 (I): C 175.987 175.987 176.086 -0.099 RESID 21 (I): CA 59.795 59.795 59.788 0.007 RESID 21 (I): CB 42.334 42.334 38.418 3.916 RESID 21 (I): H 7.775 7.775 7.446 0.329 RESID 22 (C): N 123.503 123.503 119.645 3.858 RESID 22 (C): C 176.187 176.187 173.373 2.814 RESID 22 (C): CA 53.779 53.779 58.175 -4.396 RESID 22 (C): CB 36.527 36.527 31.316 5.211 RESID 22 (C): H 8.533 8.533 8.332 0.201 RESID 23 (V): N 114.882 114.882 114.817 0.065 RESID 23 (V): HA 5.448 5.448 5.313 0.135 RESID 23 (V): C 174.219 174.219 174.254 -0.035 RESID 23 (V): CA 59.422 59.422 60.274 -0.852 RESID 23 (V): CB 35.094 35.094 35.208 -0.114 RESID 23 (V): H 7.720 7.720 8.294 -0.574 RESID 24 (T): N 115.462 115.462 114.625 0.837 RESID 24 (T): HA 4.691 4.691 4.577 0.114 RESID 24 (T): C 171.649 171.649 173.170 -1.521 RESID 24 (T): CA 59.560 59.560 60.204 -0.644 RESID 24 (T): CB 70.573 70.573 70.463 0.110 RESID 24 (T): H 9.175 9.175 8.340 0.835 RESID 25 (G): N 111.734 111.734 109.853 1.881 RESID 25 (G): C 174.216 174.216 173.548 0.668 RESID 25 (G): CA 44.664 44.664 44.772 -0.108 RESID 25 (G): H 8.323 8.323 8.432 -0.109 RESID 26 (G): N 107.524 107.524 109.170 -1.646 RESID 26 (G): C 176.306 176.306 175.669 0.637 RESID 26 (G): CA 43.770 43.770 45.302 -1.532 RESID 26 (G): H 7.541 7.541 7.738 -0.197 RESID 27 (V): N 116.903 116.903 124.173 -7.270 RESID 27 (V): HA 4.128 4.128 4.061 0.067 RESID 27 (V): C 175.716 175.716 176.341 -0.625 RESID 27 (V): CA 63.894 63.894 62.594 1.300 RESID 27 (V): CB 31.963 31.963 30.497 1.466 RESID 27 (V): H 8.055 8.055 8.398 -0.343 RESID 28 (N): N 117.840 117.840 111.635 6.205 RESID 28 (N): HA 4.803 4.803 4.540 0.263 RESID 28 (N): C 174.846 174.846 175.268 -0.422 RESID 28 (N): CA 53.480 53.480 54.178 -0.699 RESID 28 (N): CB 37.754 37.754 36.471 1.283 RESID 28 (N): H 8.779 8.779 8.266 0.513 RESID 29 (T): N 111.408 111.408 113.879 -2.471 RESID 29 (T): HA 4.690 4.690 4.128 0.562 RESID 29 (T): CA 61.624 61.624 62.268 -0.644 RESID 29 (T): CB 70.939 70.939 69.440 1.499 RESID 29 (T): H 7.857 7.857 7.728 0.129 RESID 30 (S): N 113.816 113.816 114.662 -0.846 RESID 30 (S): HA 4.537 4.537 4.029 0.508 RESID 30 (S): C 174.867 174.867 174.519 0.348 RESID 30 (S): CA 58.369 58.369 60.451 -2.082 RESID 30 (S): CB 63.547 63.547 63.037 0.510 RESID 30 (S): H 8.438 8.438 8.318 0.120 RESID 31 (V): N 118.013 118.013 115.290 2.723 RESID 31 (V): HA 4.098 4.098 3.898 0.200 RESID 31 (V): C 176.528 176.528 175.727 0.801 RESID 31 (V): CA 62.070 62.070 60.963 1.107 RESID 31 (V): CB 32.507 32.507 31.926 0.581 RESID 31 (V): H 7.567 7.567 7.334 0.233 RESID 32 (R): N 124.719 124.719 125.557 -0.838 RESID 32 (R): HA 4.007 4.007 4.223 -0.216 RESID 32 (R): CA 58.009 58.009 57.883 0.126 RESID 32 (R): CB 29.571 29.571 30.132 -0.561 RESID 32 (R): H 8.501 8.501 8.822 -0.321 RESID 33 (H): HA 4.577 4.577 4.439 0.138 RESID 33 (H): C 175.064 175.064 176.016 -0.952 RESID 33 (H): CA 56.814 56.814 57.770 -0.956 RESID 33 (H): CB 29.091 29.091 30.106 -1.015 RESID 34 (G): N 109.357 109.357 105.928 3.429 RESID 34 (G): C 174.616 174.616 174.390 0.226 RESID 34 (G): CA 46.594 46.594 45.187 1.407 RESID 34 (G): H 8.469 8.469 8.331 0.138 RESID 35 (G): N 104.989 104.989 107.567 -2.578 RESID 35 (G): C 170.518 170.518 173.087 -2.569 RESID 35 (G): CA 44.641 44.641 43.297 1.344 RESID 35 (G): H 7.787 7.787 7.898 -0.111 RESID 36 (I): N 119.808 119.808 119.769 0.039 RESID 36 (I): HA 4.746 4.746 4.730 0.016 RESID 36 (I): C 174.616 174.616 175.064 -0.448 RESID 36 (I): CA 56.955 56.955 60.373 -3.418 RESID 36 (I): CB 35.618 35.618 39.706 -4.088 RESID 36 (I): H 8.362 8.362 7.744 0.618 RESID 37 (Y): N 123.168 123.168 127.215 -4.047 RESID 37 (Y): HA 5.268 5.268 4.981 0.287 RESID 37 (Y): C 176.069 176.069 175.679 0.390 RESID 37 (Y): CA 55.959 55.959 54.776 1.183 RESID 37 (Y): CB 42.436 42.436 40.784 1.652 RESID 37 (Y): H 8.904 8.904 9.209 -0.305 RESID 38 (V): N 120.273 120.273 121.938 -1.665 RESID 38 (V): HA 3.799 3.799 4.242 -0.443 RESID 38 (V): C 175.886 175.886 176.484 -0.598 RESID 38 (V): CA 64.084 64.084 62.591 1.493 RESID 38 (V): CB 31.444 31.444 30.791 0.652 RESID 38 (V): H 9.230 9.230 9.157 0.073 RESID 39 (K): N 133.619 133.619 129.203 4.416 RESID 39 (K): HA 4.389 4.389 4.122 0.267 RESID 39 (K): C 174.763 174.763 175.543 -0.780 RESID 39 (K): CA 56.536 56.536 57.999 -1.463 RESID 39 (K): CB 34.539 34.539 32.993 1.546 RESID 39 (K): H 9.584 9.584 8.179 1.405 RESID 40 (A): N 117.459 117.459 118.014 -0.555 RESID 40 (A): HA 4.504 4.504 4.508 -0.004 RESID 40 (A): C 174.686 174.686 174.667 0.019 RESID 40 (A): CA 51.897 51.897 51.823 0.074 RESID 40 (A): CB 22.245 22.245 21.350 0.895 RESID 40 (A): H 7.584 7.584 7.187 0.397 RESID 41 (V): N 120.599 120.599 119.919 0.680 RESID 41 (V): HA 4.379 4.379 4.381 -0.002 RESID 41 (V): C 175.714 175.714 175.444 0.270 RESID 41 (V): CA 61.149 61.149 61.205 -0.056 RESID 41 (V): CB 32.506 32.506 35.193 -2.687 RESID 41 (V): H 8.747 8.747 8.368 0.379 RESID 42 (I): N 127.775 127.775 122.421 5.354 RESID 42 (I): HA 4.127 4.127 4.636 -0.509 RESID 42 (I): CA 58.826 58.826 57.393 1.433 RESID 42 (I): CB 38.216 38.216 36.927 1.289 RESID 42 (I): H 7.827 7.827 8.408 -0.581 RESID 43 (P): HA 4.475 4.475 4.513 -0.038 RESID 43 (P): C 177.234 177.234 176.426 0.808 RESID 43 (P): CA 64.177 64.177 62.736 1.441 RESID 43 (P): CB 31.801 31.801 32.574 -0.773 RESID 44 (Q): N 116.932 116.932 113.566 3.366 RESID 44 (Q): HA 3.848 3.848 4.026 -0.178 RESID 44 (Q): C 175.628 175.628 175.655 -0.027 RESID 44 (Q): CA 58.141 58.141 57.017 1.123 RESID 44 (Q): CB 26.441 26.441 27.589 -1.148 RESID 44 (Q): H 9.388 9.388 8.718 0.670 RESID 45 (G): N 106.131 106.131 104.343 1.788 RESID 45 (G): C 174.404 174.404 173.789 0.615 RESID 45 (G): CA 44.658 44.658 43.654 1.004 RESID 45 (G): H 7.875 7.875 7.331 0.544 RESID 46 (A): N 121.011 121.011 123.244 -2.233 RESID 46 (A): HA 4.051 4.051 4.025 0.026 RESID 46 (A): C 180.673 180.673 178.962 1.711 RESID 46 (A): CA 55.045 55.045 55.286 -0.241 RESID 46 (A): CB 18.508 18.508 18.591 -0.083 RESID 46 (A): H 9.017 9.017 8.923 0.094 RESID 47 (A): N 118.848 118.848 121.442 -2.594 RESID 47 (A): HA 4.068 4.068 3.939 0.129 RESID 47 (A): C 180.699 180.699 179.779 0.920 RESID 47 (A): CA 54.917 54.917 55.282 -0.365 RESID 47 (A): CB 18.630 18.630 17.834 0.796 RESID 47 (A): H 7.754 7.754 8.466 -0.712 RESID 48 (E): N 124.400 124.400 118.835 5.565 RESID 48 (E): HA 3.823 3.823 4.121 -0.298 RESID 48 (E): C 178.174 178.174 178.709 -0.535 RESID 48 (E): CA 59.909 59.909 58.547 1.363 RESID 48 (E): CB 29.759 29.759 29.274 0.485 RESID 48 (E): H 9.317 9.317 8.504 0.813 RESID 49 (S): N 113.388 113.388 113.099 0.289 RESID 49 (S): HA 4.100 4.100 4.247 -0.147 RESID 49 (S): C 175.693 175.693 176.804 -1.111 RESID 49 (S): CA 61.233 61.233 60.943 0.290 RESID 49 (S): CB 62.780 62.780 63.274 -0.494 RESID 49 (S): H 8.115 8.115 8.191 -0.076 RESID 50 (D): N 120.047 120.047 119.323 0.724 RESID 50 (D): HA 4.378 4.378 4.591 -0.213 RESID 50 (D): C 177.650 177.650 177.129 0.521 RESID 50 (D): CA 57.214 57.214 54.479 2.735 RESID 50 (D): CB 44.241 44.241 41.697 2.544 RESID 50 (D): H 7.609 7.609 8.208 -0.599 RESID 51 (G): N 102.979 102.979 107.663 -4.684 RESID 51 (G): C 174.977 174.977 174.866 0.111 RESID 51 (G): CA 46.352 46.352 45.641 0.711 RESID 51 (G): H 7.372 7.372 7.629 -0.257 RESID 52 (R): N 117.579 117.579 117.980 -0.401 RESID 52 (R): HA 4.314 4.314 4.596 -0.282 RESID 52 (R): C 175.886 175.886 175.586 0.300 RESID 52 (R): CA 57.894 57.894 55.581 2.313 RESID 52 (R): CB 33.246 33.246 31.388 1.858 RESID 52 (R): H 7.966 7.966 7.868 0.098 RESID 53 (I): N 120.155 120.155 118.517 1.638 RESID 53 (I): HA 4.236 4.236 4.436 -0.200 RESID 53 (I): C 173.773 173.773 173.898 -0.125 RESID 53 (I): CA 61.405 61.405 60.490 0.915 RESID 53 (I): CB 39.641 39.641 42.116 -2.475 RESID 53 (I): H 8.225 8.225 7.607 0.618 RESID 54 (H): N 123.751 123.751 121.737 2.014 RESID 54 (H): HA 4.790 4.790 4.915 -0.125 RESID 54 (H): C 173.696 173.696 173.998 -0.302 RESID 54 (H): CA 54.844 54.844 54.368 0.476 RESID 54 (H): CB 33.566 33.566 33.816 -0.250 RESID 54 (H): H 9.061 9.061 8.271 0.790 RESID 55 (K): N 120.590 120.590 120.180 0.410 RESID 55 (K): HA 3.626 3.626 4.175 -0.549 RESID 55 (K): C 176.916 176.916 176.976 -0.060 RESID 55 (K): CA 58.304 58.304 57.748 0.555 RESID 55 (K): CB 32.421 32.421 32.414 0.007 RESID 55 (K): H 8.670 8.670 7.825 0.845 RESID 56 (G): N 114.645 114.645 112.118 2.527 RESID 56 (G): C 174.438 174.438 174.781 -0.343 RESID 56 (G): CA 44.762 44.762 44.874 -0.112 RESID 56 (G): H 9.201 9.201 9.038 0.163 RESID 57 (D): N 121.982 121.982 124.253 -2.271 RESID 57 (D): HA 4.887 4.887 4.697 0.190 RESID 57 (D): C 174.623 174.623 174.691 -0.068 RESID 57 (D): CA 55.836 55.836 55.423 0.413 RESID 57 (D): CB 41.083 41.083 41.561 -0.478 RESID 57 (D): H 8.058 8.058 7.561 0.497 RESID 58 (R): N 123.240 123.240 116.398 6.842 RESID 58 (R): HA 4.615 4.615 5.033 -0.418 RESID 58 (R): C 175.573 175.573 174.928 0.645 RESID 58 (R): CA 54.521 54.521 54.108 0.413 RESID 58 (R): CB 33.701 33.701 33.607 0.094 RESID 58 (R): H 9.078 9.078 8.221 0.857 RESID 59 (V): N 126.202 126.202 120.367 5.835 RESID 59 (V): HA 3.863 3.863 4.275 -0.412 RESID 59 (V): C 174.458 174.458 175.504 -1.046 RESID 59 (V): CA 62.203 62.203 62.264 -0.061 RESID 59 (V): CB 30.998 30.998 32.319 -1.321 RESID 59 (V): H 8.897 8.897 8.704 0.193 RESID 60 (L): N 127.163 127.163 127.247 -0.084 RESID 60 (L): HA 4.296 4.296 4.348 -0.052 RESID 60 (L): C 178.289 178.289 176.330 1.959 RESID 60 (L): CA 56.054 56.054 55.974 0.080 RESID 60 (L): CB 42.612 42.612 42.926 -0.314 RESID 60 (L): H 9.213 9.213 8.682 0.531 RESID 61 (A): N 118.886 118.886 117.507 1.379 RESID 61 (A): HA 4.954 4.954 5.173 -0.219 RESID 61 (A): C 175.288 175.288 175.229 0.059 RESID 61 (A): CA 52.279 52.279 50.440 1.839 RESID 61 (A): CB 22.096 22.096 22.350 -0.254 RESID 61 (A): H 7.741 7.741 7.295 0.446 RESID 62 (V): N 119.929 119.929 120.476 -0.547 RESID 62 (V): HA 4.450 4.450 4.350 0.100 RESID 62 (V): C 175.323 175.323 176.105 -0.782 RESID 62 (V): CA 60.418 60.418 60.580 -0.162 RESID 62 (V): CB 34.050 34.050 33.803 0.247 RESID 62 (V): H 8.256 8.256 8.474 -0.218 RESID 63 (N): N 128.933 128.933 126.012 2.921 RESID 63 (N): HA 4.545 4.545 4.578 -0.033 RESID 63 (N): C 175.197 175.197 175.347 -0.150 RESID 63 (N): CA 54.168 54.168 54.321 -0.153 RESID 63 (N): CB 36.896 36.896 37.519 -0.623 RESID 63 (N): H 10.392 10.392 9.308 1.084 RESID 64 (G): N 103.413 103.413 103.036 0.377 RESID 64 (G): C 173.872 173.872 174.622 -0.750 RESID 64 (G): CA 45.171 45.171 45.016 0.155 RESID 64 (G): H 9.085 9.085 8.465 0.620 RESID 65 (V): N 123.643 123.643 124.551 -0.908 RESID 65 (V): HA 3.948 3.948 4.041 -0.093 RESID 65 (V): C 175.645 175.645 175.728 -0.083 RESID 65 (V): CA 62.136 62.136 62.196 -0.060 RESID 65 (V): CB 31.640 31.640 31.750 -0.110 RESID 65 (V): H 8.028 8.028 7.956 0.072 RESID 66 (S): N 120.923 120.923 124.788 -3.865 RESID 66 (S): HA 4.334 4.334 4.200 0.134 RESID 66 (S): C 176.388 176.388 173.945 2.443 RESID 66 (S): CA 58.342 58.342 59.799 -1.457 RESID 66 (S): CB 63.562 63.562 63.307 0.255 RESID 66 (S): H 8.647 8.647 8.672 -0.025 RESID 67 (L): N 125.116 125.116 126.560 -1.444 RESID 67 (L): HA 4.438 4.438 4.625 -0.187 RESID 67 (L): C 176.462 176.462 176.185 0.277 RESID 67 (L): CA 53.732 53.732 54.219 -0.487 RESID 67 (L): CB 40.890 40.890 42.790 -1.900 RESID 67 (L): H 8.292 8.292 8.972 -0.680 RESID 68 (E): N 123.552 123.552 118.894 4.658 RESID 68 (E): HA 4.035 4.035 4.180 -0.145 RESID 68 (E): C 177.767 177.767 177.157 0.610 RESID 68 (E): CA 58.571 58.571 57.191 1.380 RESID 68 (E): CB 29.052 29.052 29.201 -0.149 RESID 68 (E): H 8.305 8.305 7.709 0.596 RESID 69 (G): N 115.496 115.496 113.660 1.836 RESID 69 (G): C 173.618 173.618 174.327 -0.709 RESID 69 (G): CA 45.396 45.396 44.860 0.536 RESID 69 (G): H 8.977 8.977 9.164 -0.187 RESID 70 (A): N 121.999 121.999 123.961 -1.962 RESID 70 (A): HA 4.502 4.502 4.550 -0.048 RESID 70 (A): C 179.820 179.820 176.174 3.646 RESID 70 (A): CA 52.415 52.415 51.614 0.801 RESID 70 (A): CB 19.638 19.638 19.879 -0.241 RESID 70 (A): H 7.807 7.807 8.170 -0.363 RESID 71 (T): N 111.294 111.294 113.772 -2.478 RESID 71 (T): HA 4.515 4.515 4.323 0.192 RESID 71 (T): C 174.717 174.717 175.920 -1.203 RESID 71 (T): CA 60.692 60.692 60.303 0.389 RESID 71 (T): CB 71.274 71.274 70.683 0.591 RESID 71 (T): H 8.222 8.222 7.915 0.307 RESID 72 (H): N 121.871 121.871 119.360 2.511 RESID 72 (H): HA 3.860 3.860 4.238 -0.378 RESID 72 (H): C 176.702 176.702 177.163 -0.461 RESID 72 (H): CA 61.983 61.983 59.808 2.175 RESID 72 (H): CB 30.047 30.047 28.640 1.407 RESID 72 (H): H 9.217 9.217 9.027 0.190 RESID 73 (K): N 116.941 116.941 119.788 -2.847 RESID 73 (K): HA 3.824 3.824 3.793 0.031 RESID 73 (K): C 178.288 178.288 179.236 -0.948 RESID 73 (K): CA 59.350 59.350 59.692 -0.342 RESID 73 (K): CB 32.811 32.811 31.901 0.910 RESID 73 (K): H 8.429 8.429 7.477 0.952 RESID 74 (Q): N 116.915 116.915 117.741 -0.826 RESID 74 (Q): HA 3.869 3.869 3.970 -0.101 RESID 74 (Q): C 179.732 179.732 178.568 1.164 RESID 74 (Q): CA 58.599 58.599 58.566 0.033 RESID 74 (Q): CB 28.351 28.351 28.110 0.241 RESID 74 (Q): H 7.660 7.660 7.688 -0.028 RESID 75 (A): N 122.673 122.673 123.212 -0.539 RESID 75 (A): HA 3.788 3.788 3.899 -0.111 RESID 75 (A): C 179.078 179.078 179.623 -0.545 RESID 75 (A): CA 55.566 55.566 55.332 0.234 RESID 75 (A): CB 18.851 18.851 18.293 0.558 RESID 75 (A): H 8.379 8.379 8.459 -0.080 RESID 76 (V): N 112.831 112.831 118.011 -5.180 RESID 76 (V): HA 3.505 3.505 3.743 -0.238 RESID 76 (V): CA 65.895 65.895 66.809 -0.914 RESID 76 (V): CB 30.691 30.691 31.520 -0.829 RESID 76 (V): H 8.239 8.239 8.029 0.210 RESID 77 (C): C 177.150 177.150 177.156 -0.006 RESID 77 (C): CA 60.391 60.391 63.252 -2.861 RESID 77 (C): CB 35.782 35.782 25.426 10.356 RESID 78 (T): N 117.507 117.507 116.973 0.534 RESID 78 (T): HA 3.858 3.858 4.028 -0.170 RESID 78 (T): C 176.460 176.460 175.888 0.572 RESID 78 (T): CA 67.123 67.123 66.562 0.561 RESID 78 (T): CB 68.123 68.123 68.772 -0.649 RESID 78 (T): H 8.015 8.015 8.137 -0.122 RESID 79 (L): N 119.666 119.666 120.877 -1.211 RESID 79 (L): HA 3.750 3.750 3.951 -0.201 RESID 79 (L): CA 58.190 58.190 57.994 0.196 RESID 79 (L): CB 42.072 42.072 41.715 0.356 RESID 79 (L): H 7.984 7.984 7.758 0.226 RESID 80 (R): HA 4.197 4.197 3.985 0.212 RESID 80 (R): C 177.750 177.750 178.405 -0.655 RESID 80 (R): CA 58.307 58.307 59.631 -1.324 RESID 80 (R): CB 30.092 30.092 30.255 -0.163 RESID 81 (N): N 119.843 119.843 118.644 1.199 RESID 81 (N): HA 4.984 4.984 4.664 0.320 RESID 81 (N): C 174.819 174.819 174.418 0.401 RESID 81 (N): CA 53.113 53.113 53.278 -0.165 RESID 81 (N): CB 37.668 37.668 37.524 0.144 RESID 81 (N): H 7.648 7.648 7.916 -0.268 RESID 82 (T): N 109.907 109.907 112.873 -2.966 RESID 82 (T): HA 4.447 4.447 4.708 -0.261 RESID 82 (T): C 175.114 175.114 174.318 0.796 RESID 82 (T): CA 59.944 59.944 60.330 -0.386 RESID 82 (T): CB 72.611 72.611 71.647 0.964 RESID 82 (T): H 7.668 7.668 7.821 -0.153 RESID 83 (G): N 109.505 109.505 106.621 2.884 RESID 83 (G): C 173.467 173.467 174.958 -1.491 RESID 83 (G): CA 44.092 44.092 44.026 0.066 RESID 83 (G): H 8.421 8.421 8.322 0.099 RESID 84 (Q): N 117.276 117.276 118.932 -1.656 RESID 84 (Q): HA 3.963 3.963 4.048 -0.085 RESID 84 (Q): C 175.254 175.254 176.284 -1.030 RESID 84 (Q): CA 58.443 58.443 58.730 -0.287 RESID 84 (Q): CB 28.973 28.973 28.865 0.108 RESID 84 (Q): H 8.224 8.224 8.587 -0.363 RESID 85 (V): N 116.186 116.186 115.457 0.729 RESID 85 (V): HA 4.654 4.654 4.053 0.601 RESID 85 (V): C 175.879 175.879 174.830 1.049 RESID 85 (V): CA 61.298 61.298 61.493 -0.195 RESID 85 (V): CB 33.130 33.130 33.385 -0.255 RESID 85 (V): H 7.699 7.699 7.651 0.048 RESID 86 (V): N 128.499 128.499 123.906 4.593 RESID 86 (V): HA 4.447 4.447 4.304 0.143 RESID 86 (V): C 173.365 173.365 174.582 -1.217 RESID 86 (V): CA 60.965 60.965 61.393 -0.428 RESID 86 (V): CB 34.987 34.987 33.047 1.940 RESID 86 (V): H 9.043 9.043 9.064 -0.021 RESID 87 (H): N 126.357 126.357 127.434 -1.077 RESID 87 (H): HA 4.996 4.996 5.180 -0.184 RESID 87 (H): C 174.387 174.387 174.030 0.357 RESID 87 (H): CA 55.802 55.802 54.245 1.557 RESID 87 (H): CB 31.179 31.179 30.506 0.673 RESID 87 (H): H 8.855 8.855 8.879 -0.024 RESID 88 (L): N 126.780 126.780 123.240 3.540 RESID 88 (L): HA 4.960 4.960 4.814 0.146 RESID 88 (L): C 173.365 173.365 173.870 -0.505 RESID 88 (L): CA 53.494 53.494 53.442 0.052 RESID 88 (L): CB 45.187 45.187 45.450 -0.263 RESID 88 (L): H 9.016 9.016 7.702 1.314 RESID 89 (L): N 124.435 124.435 122.131 2.304 RESID 89 (L): HA 4.721 4.721 4.823 -0.102 RESID 89 (L): C 175.213 175.213 176.347 -1.134 RESID 89 (L): CA 53.661 53.661 53.794 -0.133 RESID 89 (L): CB 45.391 45.391 42.073 3.318 RESID 89 (L): H 7.965 7.965 7.892 0.073 RESID 90 (L): N 127.444 127.444 121.154 6.290 RESID 90 (L): HA 5.283 5.283 5.101 0.182 RESID 90 (L): C 173.560 173.560 175.602 -2.042 RESID 90 (L): CA 54.088 54.088 51.823 2.265 RESID 90 (L): CB 45.956 45.956 43.590 2.366 RESID 90 (L): H 8.909 8.909 8.749 0.160 RESID 91 (E): N 118.954 118.954 119.671 -0.717 RESID 91 (E): HA 5.062 5.062 5.102 -0.040 RESID 91 (E): C 176.652 176.652 175.733 0.919 RESID 91 (E): CA 53.787 53.787 54.129 -0.342 RESID 91 (E): CB 33.846 33.846 33.693 0.153 RESID 91 (E): H 8.813 8.813 8.414 0.399 RESID 92 (K): N 129.055 129.055 125.755 3.300 RESID 92 (K): HA 4.387 4.387 4.505 -0.117 RESID 92 (K): C 178.000 178.000 177.396 0.604 RESID 92 (K): CA 56.262 56.262 56.280 -0.018 RESID 92 (K): CB 32.071 32.071 32.813 -0.742 RESID 92 (K): H 9.362 9.362 8.154 1.208 RESID 93 (G): N 117.893 117.893 109.381 8.512 RESID 93 (G): C 173.147 173.147 175.011 -1.864 RESID 93 (G): CA 45.173 45.173 44.787 0.386 RESID 93 (G): H 9.698 9.698 9.586 0.112 RESID 94 (Q): N 116.797 116.797 120.563 -3.766 RESID 94 (Q): HA 4.262 4.262 4.074 0.188 RESID 94 (Q): C 175.942 175.942 176.005 -0.063 RESID 94 (Q): CA 55.514 55.514 57.698 -2.184 RESID 94 (Q): CB 29.688 29.688 28.924 0.764 RESID 94 (Q): H 8.252 8.252 8.370 -0.118 RESID 95 (S): N 118.117 118.117 115.346 2.771 RESID 95 (S): HA 4.658 4.658 4.623 0.035 RESID 95 (S): CA 56.588 56.588 55.913 0.675 RESID 95 (S): CB 63.194 63.194 63.394 -0.200 RESID 95 (S): H 8.377 8.377 8.082 0.295 RESID 96 (P): HA 4.477 4.477 4.468 0.009 RESID 96 (P): C 176.291 176.291 177.554 -1.263 RESID 96 (P): CA 63.511 63.511 62.843 0.668 RESID 96 (P): CB 31.953 31.953 32.364 -0.411 N HA C CA CB H RESID 3 (K): 3.595 0.019 ----- -0.654 -0.720 0.984 RESID 4 (P): ----- -0.292 0.349 0.606 0.609 ----- RESID 5 (G): 0.124 ----- 0.279 0.109 ----- 0.711 RESID 6 (D): 0.158 -0.145 -0.129 1.542 -0.606 0.304 RESID 7 (I): -2.162 0.494 1.153 0.249 0.997 -0.002 RESID 8 (F): 1.625 -0.041 -2.363 0.270 -0.337 0.849 RESID 9 (E): -1.356 0.673 0.229 -1.544 1.030 -0.135 RESID 10 (V): 2.813 -0.491 -0.644 1.531 1.456 0.641 RESID 11 (E): 2.466 -0.243 -0.995 0.208 0.186 -0.548 RESID 12 (L): 0.116 -0.093 -1.446 -0.604 -0.507 0.536 RESID 13 (A): 1.271 0.613 0.230 -1.637 -0.863 -0.026 RESID 14 (K): -0.444 -0.306 -0.404 -0.345 1.403 0.287 RESID 15 (N): 0.804 0.458 ----- -1.058 2.367 -0.268 RESID 16 (D): ----- -0.111 -0.508 0.402 -0.088 ----- RESID 17 (N): -2.179 0.036 0.567 -0.793 0.133 0.391 RESID 18 (S): -2.527 0.366 ----- -0.078 1.250 0.434 RESID 19 (L): ----- -0.312 -0.734 0.342 0.962 ----- RESID 20 (G): 0.492 ----- 1.588 1.462 ----- 0.334 RESID 21 (I): -4.435 0.687 -0.099 0.007 3.916 0.329 RESID 22 (C): 3.858 ----- 2.814 -4.396 5.211 0.201 RESID 23 (V): 0.065 0.135 -0.035 -0.852 -0.114 -0.574 RESID 24 (T): 0.837 0.114 -1.521 -0.644 0.110 0.835 RESID 25 (G): 1.881 ----- 0.668 -0.108 ----- -0.109 RESID 26 (G): -1.646 ----- 0.637 -1.532 ----- -0.197 RESID 27 (V): -7.270 0.067 -0.625 1.300 1.466 -0.343 RESID 28 (N): 6.205 0.263 -0.422 -0.699 1.283 0.513 RESID 29 (T): -2.471 0.562 ----- -0.644 1.499 0.129 RESID 30 (S): -0.846 0.508 0.348 -2.082 0.510 0.120 RESID 31 (V): 2.723 0.200 0.801 1.107 0.581 0.233 RESID 32 (R): -0.838 -0.216 ----- 0.126 -0.561 -0.321 RESID 33 (H): ----- 0.138 -0.952 -0.956 -1.015 ----- RESID 34 (G): 3.429 ----- 0.226 1.407 ----- 0.138 RESID 35 (G): -2.578 ----- -2.569 1.344 ----- -0.111 RESID 36 (I): 0.039 0.016 -0.448 -3.418 -4.088 0.618 RESID 37 (Y): -4.047 0.287 0.390 1.183 1.652 -0.305 RESID 38 (V): -1.665 -0.443 -0.598 1.493 0.652 0.073 RESID 39 (K): 4.416 0.267 -0.780 -1.463 1.546 1.405 RESID 40 (A): -0.555 -0.004 0.019 0.074 0.895 0.397 RESID 41 (V): 0.680 -0.002 0.270 -0.056 -2.687 0.379 RESID 42 (I): 5.354 -0.509 ----- 1.433 1.289 -0.581 RESID 43 (P): ----- -0.038 0.808 1.441 -0.773 ----- RESID 44 (Q): 3.366 -0.178 -0.027 1.123 -1.148 0.670 RESID 45 (G): 1.788 ----- 0.615 1.004 ----- 0.544 RESID 46 (A): -2.233 0.026 1.711 -0.241 -0.083 0.094 RESID 47 (A): -2.594 0.129 0.920 -0.365 0.796 -0.712 RESID 48 (E): 5.565 -0.298 -0.535 1.363 0.485 0.813 RESID 49 (S): 0.289 -0.147 -1.111 0.290 -0.494 -0.076 RESID 50 (D): 0.724 -0.213 0.521 2.735 2.544 -0.599 RESID 51 (G): -4.684 ----- 0.111 0.711 ----- -0.257 RESID 52 (R): -0.401 -0.282 0.300 2.313 1.858 0.098 RESID 53 (I): 1.638 -0.200 -0.125 0.915 -2.475 0.618 RESID 54 (H): 2.014 -0.125 -0.302 0.476 -0.250 0.790 RESID 55 (K): 0.410 -0.549 -0.060 0.555 0.007 0.845 RESID 56 (G): 2.527 ----- -0.343 -0.112 ----- 0.163 RESID 57 (D): -2.271 0.190 -0.068 0.413 -0.478 0.497 RESID 58 (R): 6.842 -0.418 0.645 0.413 0.094 0.857 RESID 59 (V): 5.835 -0.412 -1.046 -0.061 -1.321 0.193 RESID 60 (L): -0.084 -0.052 1.959 0.080 -0.314 0.531 RESID 61 (A): 1.379 -0.219 0.059 1.839 -0.254 0.446 RESID 62 (V): -0.547 0.100 -0.782 -0.162 0.247 -0.218 RESID 63 (N): 2.921 -0.033 -0.150 -0.153 -0.623 1.084 RESID 64 (G): 0.377 ----- -0.750 0.155 ----- 0.620 RESID 65 (V): -0.908 -0.093 -0.083 -0.060 -0.110 0.072 RESID 66 (S): -3.865 0.134 2.443 -1.457 0.255 -0.025 RESID 67 (L): -1.444 -0.187 0.277 -0.487 -1.900 -0.680 RESID 68 (E): 4.658 -0.145 0.610 1.380 -0.149 0.596 RESID 69 (G): 1.836 ----- -0.709 0.536 ----- -0.187 RESID 70 (A): -1.962 -0.048 3.646 0.801 -0.241 -0.363 RESID 71 (T): -2.478 0.192 -1.203 0.389 0.591 0.307 RESID 72 (H): 2.511 -0.378 -0.461 2.175 1.407 0.190 RESID 73 (K): -2.847 0.031 -0.948 -0.342 0.910 0.952 RESID 74 (Q): -0.826 -0.101 1.164 0.033 0.241 -0.028 RESID 75 (A): -0.539 -0.111 -0.545 0.234 0.558 -0.080 RESID 76 (V): -5.180 -0.238 ----- -0.914 -0.829 0.210 RESID 77 (C): ----- ----- -0.006 -2.861 10.356 ----- RESID 78 (T): 0.534 -0.170 0.572 0.561 -0.649 -0.122 RESID 79 (L): -1.211 -0.201 ----- 0.196 0.356 0.226 RESID 80 (R): ----- 0.212 -0.655 -1.324 -0.163 ----- RESID 81 (N): 1.199 0.320 0.401 -0.165 0.144 -0.268 RESID 82 (T): -2.966 -0.261 0.796 -0.386 0.964 -0.153 RESID 83 (G): 2.884 ----- -1.491 0.066 ----- 0.099 RESID 84 (Q): -1.656 -0.085 -1.030 -0.287 0.108 -0.363 RESID 85 (V): 0.729 0.601 1.049 -0.195 -0.255 0.048 RESID 86 (V): 4.593 0.143 -1.217 -0.428 1.940 -0.021 RESID 87 (H): -1.077 -0.184 0.357 1.557 0.673 -0.024 RESID 88 (L): 3.540 0.146 -0.505 0.052 -0.263 1.314 RESID 89 (L): 2.304 -0.102 -1.134 -0.133 3.318 0.073 RESID 90 (L): 6.290 0.182 -2.042 2.265 2.366 0.160 RESID 91 (E): -0.717 -0.040 0.919 -0.342 0.153 0.399 RESID 92 (K): 3.300 -0.117 0.604 -0.018 -0.742 1.208 RESID 93 (G): 8.512 ----- -1.864 0.386 ----- 0.112 RESID 94 (Q): -3.766 0.188 -0.063 -2.184 0.764 -0.118 RESID 95 (S): 2.771 0.035 ----- 0.675 -0.200 0.295 RESID 96 (P): ----- 0.009 -1.263 0.668 -0.411 ----- DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 86 Average Difference: -0.523 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 106 Average Difference: -0.050 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 86 Average Difference: 0.058 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 95 Average Difference: -0.093 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.781 ppm Count: 82 Average Difference: -0.448 +/- 1.734 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 86 Average Difference: -0.211 +/- 0.461 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.525 -0.051 RESID 2 (P): C 175.857 175.857 175.714 0.143 RESID 2 (P): CA 62.843 62.843 62.543 0.300 RESID 2 (P): CB 32.268 32.268 32.610 -0.342 RESID 3 (K): N 124.698 124.698 118.930 5.768 RESID 3 (K): HA 4.590 4.590 4.659 -0.069 RESID 3 (K): CA 53.618 53.618 53.820 -0.202 RESID 3 (K): CB 31.556 31.556 32.200 -0.644 RESID 3 (K): H 8.952 8.952 8.057 0.895 RESID 4 (P): HA 3.944 3.944 4.207 -0.263 RESID 4 (P): C 177.504 177.504 177.245 0.259 RESID 4 (P): CA 64.544 64.544 63.870 0.674 RESID 4 (P): CB 31.770 31.770 31.200 0.570 RESID 5 (G): N 113.728 113.728 113.469 0.259 RESID 5 (G): C 174.146 174.146 173.988 0.158 RESID 5 (G): CA 45.033 45.033 44.726 0.307 RESID 5 (G): H 9.011 9.011 8.301 0.710 RESID 6 (D): N 121.776 121.776 122.184 -0.408 RESID 6 (D): HA 4.670 4.670 4.696 -0.026 RESID 6 (D): C 175.673 175.673 175.642 0.031 RESID 6 (D): CA 54.918 54.918 54.085 0.833 RESID 6 (D): CB 41.446 41.446 41.625 -0.179 RESID 6 (D): H 8.468 8.468 7.729 0.739 RESID 7 (I): N 121.570 121.570 123.989 -2.419 RESID 7 (I): HA 5.331 5.331 4.824 0.507 RESID 7 (I): C 176.824 176.824 176.075 0.749 RESID 7 (I): CA 59.601 59.601 59.493 0.108 RESID 7 (I): CB 38.254 38.254 37.860 0.394 RESID 7 (I): H 8.362 8.362 8.361 0.001 RESID 8 (F): N 125.816 125.816 124.781 1.035 RESID 8 (F): HA 5.072 5.072 5.047 0.025 RESID 8 (F): C 171.149 171.149 173.276 -2.127 RESID 8 (F): CA 55.529 55.529 55.382 0.147 RESID 8 (F): CB 41.312 41.312 41.079 0.233 RESID 8 (F): H 9.476 9.476 9.145 0.331 RESID 9 (E): N 118.961 118.961 119.739 -0.778 RESID 9 (E): HA 5.213 5.213 4.645 0.568 RESID 9 (E): C 175.995 175.995 176.039 -0.044 RESID 9 (E): CA 53.989 53.989 55.059 -1.070 RESID 9 (E): CB 33.428 33.428 31.818 1.610 RESID 9 (E): H 8.490 8.490 8.475 0.015 RESID 10 (V): N 119.964 119.964 117.896 2.068 RESID 10 (V): HA 4.137 4.137 4.445 -0.308 RESID 10 (V): C 173.221 173.221 173.052 0.169 RESID 10 (V): CA 61.091 61.091 60.159 0.932 RESID 10 (V): CB 36.766 36.766 35.859 0.907 RESID 10 (V): H 8.577 8.577 7.832 0.745 RESID 11 (E): N 126.219 126.219 121.026 5.193 RESID 11 (E): HA 4.955 4.955 5.360 -0.405 RESID 11 (E): C 174.538 174.538 175.364 -0.826 RESID 11 (E): CA 54.862 54.862 54.275 0.587 RESID 11 (E): CB 30.836 30.836 31.832 -0.996 RESID 11 (E): H 7.794 7.794 8.196 -0.402 RESID 12 (L): N 126.212 126.212 124.057 2.155 RESID 12 (L): HA 4.646 4.646 4.644 0.002 RESID 12 (L): C 173.916 173.916 175.129 -1.213 RESID 12 (L): CA 53.137 53.137 54.218 -1.081 RESID 12 (L): CB 46.126 46.126 47.164 -1.038 RESID 12 (L): H 8.848 8.848 8.930 -0.082 RESID 13 (A): N 126.357 126.357 124.441 1.916 RESID 13 (A): HA 5.095 5.095 4.467 0.628 RESID 13 (A): C 177.352 177.352 177.276 0.076 RESID 13 (A): CA 49.920 49.920 51.080 -1.160 RESID 13 (A): CB 19.377 19.377 19.559 -0.182 RESID 13 (A): H 8.494 8.494 8.698 -0.204 RESID 14 (K): N 120.000 120.000 122.292 -2.292 RESID 14 (K): HA 3.752 3.752 4.131 -0.379 RESID 14 (K): C 176.313 176.313 176.402 -0.089 RESID 14 (K): CA 57.762 57.762 56.986 0.777 RESID 14 (K): CB 34.469 34.469 32.996 1.473 RESID 14 (K): H 8.496 8.496 8.197 0.299 RESID 15 (N): N 117.473 117.473 117.268 0.205 RESID 15 (N): HA 4.917 4.917 4.400 0.517 RESID 15 (N): CA 52.487 52.487 53.222 -0.735 RESID 15 (N): CB 40.684 40.684 39.106 1.578 RESID 15 (N): H 8.079 8.079 8.144 -0.065 RESID 16 (D): HA 4.259 4.259 4.245 0.014 RESID 16 (D): C 175.515 175.515 176.130 -0.615 RESID 16 (D): CA 55.520 55.520 55.302 0.218 RESID 16 (D): CB 39.303 39.303 40.140 -0.837 RESID 17 (N): N 110.160 110.160 111.998 -1.838 RESID 17 (N): HA 4.232 4.232 4.253 -0.021 RESID 17 (N): C 174.550 174.550 174.264 0.286 RESID 17 (N): CA 54.349 54.349 54.851 -0.502 RESID 17 (N): CB 38.455 38.455 38.441 0.014 RESID 17 (N): H 8.959 8.959 8.675 0.284 RESID 18 (S): N 112.013 112.013 115.311 -3.298 RESID 18 (S): HA 4.976 4.976 4.584 0.392 RESID 18 (S): CA 56.519 56.519 58.719 -2.200 RESID 18 (S): CB 65.053 65.053 64.350 0.703 RESID 18 (S): H 7.892 7.892 7.569 0.323 RESID 19 (L): HA 4.256 4.256 4.703 -0.447 RESID 19 (L): C 176.996 176.996 175.895 1.101 RESID 19 (L): CA 55.945 55.945 54.801 1.144 RESID 19 (L): CB 43.178 43.178 44.993 -1.815 RESID 20 (G): N 105.651 105.651 114.841 -9.190 RESID 20 (G): C 176.218 176.218 173.556 2.662 RESID 20 (G): CA 46.868 46.868 45.268 1.600 RESID 20 (G): H 8.804 8.804 8.199 0.605 RESID 21 (I): N 115.348 115.348 120.277 -4.929 RESID 21 (I): HA 4.842 4.842 4.745 0.097 RESID 21 (I): C 175.987 175.987 175.794 0.193 RESID 21 (I): CA 59.795 59.795 59.557 0.238 RESID 21 (I): CB 42.334 42.334 39.941 2.393 RESID 21 (I): H 7.775 7.775 7.800 -0.025 RESID 22 (C): N 123.503 123.503 120.116 3.387 RESID 22 (C): C 176.187 176.187 173.907 2.280 RESID 22 (C): CA 53.779 53.779 58.254 -4.475 RESID 22 (C): CB 36.527 36.527 30.166 6.361 RESID 22 (C): H 8.533 8.533 8.558 -0.025 RESID 23 (V): N 114.882 114.882 114.496 0.386 RESID 23 (V): HA 5.448 5.448 5.173 0.275 RESID 23 (V): C 174.219 174.219 174.205 0.014 RESID 23 (V): CA 59.422 59.422 60.491 -1.069 RESID 23 (V): CB 35.094 35.094 35.197 -0.103 RESID 23 (V): H 7.720 7.720 8.329 -0.609 RESID 24 (T): N 115.462 115.462 114.009 1.453 RESID 24 (T): HA 4.691 4.691 4.597 0.094 RESID 24 (T): C 171.649 171.649 173.383 -1.734 RESID 24 (T): CA 59.560 59.560 60.545 -0.986 RESID 24 (T): CB 70.573 70.573 69.612 0.961 RESID 24 (T): H 9.175 9.175 8.478 0.697 RESID 25 (G): N 111.734 111.734 110.329 1.405 RESID 25 (G): C 174.216 174.216 174.337 -0.121 RESID 25 (G): CA 44.664 44.664 44.936 -0.272 RESID 25 (G): H 8.323 8.323 8.600 -0.277 RESID 26 (G): N 107.524 107.524 109.682 -2.158 RESID 26 (G): C 176.306 176.306 175.122 1.184 RESID 26 (G): CA 43.770 43.770 45.764 -1.994 RESID 26 (G): H 7.541 7.541 8.015 -0.474 RESID 27 (V): N 116.903 116.903 122.743 -5.840 RESID 27 (V): HA 4.128 4.128 4.064 0.064 RESID 27 (V): C 175.716 175.716 176.084 -0.368 RESID 27 (V): CA 63.894 63.894 63.256 0.638 RESID 27 (V): CB 31.963 31.963 31.162 0.801 RESID 27 (V): H 8.055 8.055 8.023 0.032 RESID 28 (N): N 117.840 117.840 111.052 6.788 RESID 28 (N): HA 4.803 4.803 4.468 0.335 RESID 28 (N): C 174.846 174.846 174.930 -0.084 RESID 28 (N): CA 53.480 53.480 54.155 -0.675 RESID 28 (N): CB 37.754 37.754 36.798 0.956 RESID 28 (N): H 8.779 8.779 8.446 0.333 RESID 29 (T): N 111.408 111.408 110.528 0.880 RESID 29 (T): HA 4.690 4.690 4.197 0.493 RESID 29 (T): CA 61.624 61.624 62.192 -0.568 RESID 29 (T): CB 70.939 70.939 69.028 1.911 RESID 29 (T): H 7.857 7.857 7.568 0.289 RESID 30 (S): N 113.816 113.816 114.078 -0.262 RESID 30 (S): HA 4.537 4.537 4.112 0.425 RESID 30 (S): C 174.867 174.867 174.897 -0.030 RESID 30 (S): CA 58.369 58.369 60.015 -1.646 RESID 30 (S): CB 63.547 63.547 62.647 0.900 RESID 30 (S): H 8.438 8.438 8.441 -0.003 RESID 31 (V): N 118.013 118.013 118.195 -0.182 RESID 31 (V): HA 4.098 4.098 3.519 0.579 RESID 31 (V): C 176.528 176.528 175.679 0.849 RESID 31 (V): CA 62.070 62.070 62.451 -0.381 RESID 31 (V): CB 32.507 32.507 31.694 0.813 RESID 31 (V): H 7.567 7.567 7.398 0.169 RESID 32 (R): N 124.719 124.719 127.192 -2.473 RESID 32 (R): HA 4.007 4.007 3.907 0.100 RESID 32 (R): CA 58.009 58.009 58.841 -0.832 RESID 32 (R): CB 29.571 29.571 29.919 -0.348 RESID 32 (R): H 8.501 8.501 8.393 0.108 RESID 33 (H): HA 4.577 4.577 4.524 0.053 RESID 33 (H): C 175.064 175.064 175.789 -0.725 RESID 33 (H): CA 56.814 56.814 57.163 -0.349 RESID 33 (H): CB 29.091 29.091 30.667 -1.576 RESID 34 (G): N 109.357 109.357 108.182 1.175 RESID 34 (G): C 174.616 174.616 173.645 0.971 RESID 34 (G): CA 46.594 46.594 45.064 1.530 RESID 34 (G): H 8.469 8.469 7.911 0.558 RESID 35 (G): N 104.989 104.989 105.258 -0.269 RESID 35 (G): C 170.518 170.518 173.103 -2.585 RESID 35 (G): CA 44.641 44.641 43.841 0.800 RESID 35 (G): H 7.787 7.787 7.736 0.051 RESID 36 (I): N 119.808 119.808 121.270 -1.462 RESID 36 (I): HA 4.746 4.746 4.951 -0.205 RESID 36 (I): C 174.616 174.616 175.190 -0.574 RESID 36 (I): CA 56.955 56.955 59.809 -2.854 RESID 36 (I): CB 35.618 35.618 37.725 -2.107 RESID 36 (I): H 8.362 8.362 7.952 0.410 RESID 37 (Y): N 123.168 123.168 127.307 -4.139 RESID 37 (Y): HA 5.268 5.268 4.877 0.391 RESID 37 (Y): C 176.069 176.069 175.571 0.498 RESID 37 (Y): CA 55.959 55.959 56.422 -0.463 RESID 37 (Y): CB 42.436 42.436 41.390 1.046 RESID 37 (Y): H 8.904 8.904 9.240 -0.336 RESID 38 (V): N 120.273 120.273 121.140 -0.867 RESID 38 (V): HA 3.799 3.799 4.312 -0.513 RESID 38 (V): C 175.886 175.886 176.458 -0.572 RESID 38 (V): CA 64.084 64.084 62.394 1.690 RESID 38 (V): CB 31.444 31.444 30.876 0.568 RESID 38 (V): H 9.230 9.230 9.042 0.188 RESID 39 (K): N 133.619 133.619 128.716 4.903 RESID 39 (K): HA 4.389 4.389 4.171 0.218 RESID 39 (K): C 174.763 174.763 175.586 -0.823 RESID 39 (K): CA 56.536 56.536 57.694 -1.158 RESID 39 (K): CB 34.539 34.539 32.885 1.654 RESID 39 (K): H 9.584 9.584 8.153 1.431 RESID 40 (A): N 117.459 117.459 118.883 -1.424 RESID 40 (A): HA 4.504 4.504 4.564 -0.060 RESID 40 (A): C 174.686 174.686 174.881 -0.195 RESID 40 (A): CA 51.897 51.897 51.895 0.001 RESID 40 (A): CB 22.245 22.245 21.333 0.912 RESID 40 (A): H 7.584 7.584 7.207 0.377 RESID 41 (V): N 120.599 120.599 121.650 -1.051 RESID 41 (V): HA 4.379 4.379 4.320 0.059 RESID 41 (V): C 175.714 175.714 175.837 -0.123 RESID 41 (V): CA 61.149 61.149 61.258 -0.110 RESID 41 (V): CB 32.506 32.506 33.496 -0.990 RESID 41 (V): H 8.747 8.747 8.445 0.302 RESID 42 (I): N 127.775 127.775 124.613 3.162 RESID 42 (I): HA 4.127 4.127 4.466 -0.339 RESID 42 (I): CA 58.826 58.826 57.428 1.399 RESID 42 (I): CB 38.216 38.216 37.704 0.512 RESID 42 (I): H 7.827 7.827 8.263 -0.436 RESID 43 (P): HA 4.475 4.475 4.443 0.032 RESID 43 (P): C 177.234 177.234 176.813 0.421 RESID 43 (P): CA 64.177 64.177 62.513 1.664 RESID 43 (P): CB 31.801 31.801 32.762 -0.961 RESID 44 (Q): N 116.932 116.932 113.294 3.638 RESID 44 (Q): HA 3.848 3.848 4.014 -0.166 RESID 44 (Q): C 175.628 175.628 175.544 0.084 RESID 44 (Q): CA 58.141 58.141 57.313 0.828 RESID 44 (Q): CB 26.441 26.441 27.741 -1.300 RESID 44 (Q): H 9.388 9.388 8.746 0.642 RESID 45 (G): N 106.131 106.131 104.549 1.582 RESID 45 (G): C 174.404 174.404 174.001 0.403 RESID 45 (G): CA 44.658 44.658 43.501 1.157 RESID 45 (G): H 7.875 7.875 7.348 0.527 RESID 46 (A): N 121.011 121.011 123.068 -2.057 RESID 46 (A): HA 4.051 4.051 4.018 0.033 RESID 46 (A): C 180.673 180.673 179.038 1.635 RESID 46 (A): CA 55.045 55.045 55.601 -0.556 RESID 46 (A): CB 18.508 18.508 18.518 -0.010 RESID 46 (A): H 9.017 9.017 8.946 0.071 RESID 47 (A): N 118.848 118.848 121.451 -2.603 RESID 47 (A): HA 4.068 4.068 3.901 0.167 RESID 47 (A): C 180.699 180.699 179.729 0.970 RESID 47 (A): CA 54.917 54.917 55.178 -0.261 RESID 47 (A): CB 18.630 18.630 17.939 0.690 RESID 47 (A): H 7.754 7.754 8.203 -0.449 RESID 48 (E): N 124.400 124.400 119.556 4.844 RESID 48 (E): HA 3.823 3.823 4.065 -0.242 RESID 48 (E): C 178.174 178.174 178.610 -0.436 RESID 48 (E): CA 59.909 59.909 58.651 1.258 RESID 48 (E): CB 29.759 29.759 29.160 0.599 RESID 48 (E): H 9.317 9.317 8.491 0.826 RESID 49 (S): N 113.388 113.388 113.312 0.076 RESID 49 (S): HA 4.100 4.100 4.230 -0.130 RESID 49 (S): C 175.693 175.693 176.663 -0.970 RESID 49 (S): CA 61.233 61.233 60.545 0.688 RESID 49 (S): CB 62.780 62.780 63.227 -0.448 RESID 49 (S): H 8.115 8.115 8.244 -0.129 RESID 50 (D): N 120.047 120.047 119.693 0.354 RESID 50 (D): HA 4.378 4.378 4.523 -0.145 RESID 50 (D): C 177.650 177.650 177.388 0.262 RESID 50 (D): CA 57.214 57.214 55.067 2.147 RESID 50 (D): CB 44.241 44.241 42.267 1.974 RESID 50 (D): H 7.609 7.609 8.161 -0.552 RESID 51 (G): N 102.979 102.979 108.238 -5.259 RESID 51 (G): C 174.977 174.977 174.442 0.535 RESID 51 (G): CA 46.352 46.352 45.317 1.035 RESID 51 (G): H 7.372 7.372 8.271 -0.899 RESID 52 (R): N 117.579 117.579 118.658 -1.079 RESID 52 (R): HA 4.314 4.314 4.356 -0.042 RESID 52 (R): C 175.886 175.886 175.124 0.762 RESID 52 (R): CA 57.894 57.894 56.118 1.776 RESID 52 (R): CB 33.246 33.246 30.795 2.451 RESID 52 (R): H 7.966 7.966 7.903 0.063 RESID 53 (I): N 120.155 120.155 118.395 1.760 RESID 53 (I): HA 4.236 4.236 4.231 0.005 RESID 53 (I): C 173.773 173.773 174.064 -0.291 RESID 53 (I): CA 61.405 61.405 60.368 1.037 RESID 53 (I): CB 39.641 39.641 41.957 -2.316 RESID 53 (I): H 8.225 8.225 7.231 0.994 RESID 54 (H): N 123.751 123.751 121.957 1.794 RESID 54 (H): HA 4.790 4.790 4.822 -0.032 RESID 54 (H): C 173.696 173.696 174.316 -0.620 RESID 54 (H): CA 54.844 54.844 54.030 0.814 RESID 54 (H): CB 33.566 33.566 34.215 -0.649 RESID 54 (H): H 9.061 9.061 8.420 0.641 RESID 55 (K): N 120.590 120.590 120.695 -0.105 RESID 55 (K): HA 3.626 3.626 4.235 -0.609 RESID 55 (K): C 176.916 176.916 177.349 -0.433 RESID 55 (K): CA 58.304 58.304 57.684 0.621 RESID 55 (K): CB 32.421 32.421 32.739 -0.318 RESID 55 (K): H 8.670 8.670 8.569 0.101 RESID 56 (G): N 114.645 114.645 112.362 2.283 RESID 56 (G): C 174.438 174.438 174.789 -0.351 RESID 56 (G): CA 44.762 44.762 45.027 -0.265 RESID 56 (G): H 9.201 9.201 8.920 0.281 RESID 57 (D): N 121.982 121.982 124.768 -2.786 RESID 57 (D): HA 4.887 4.887 4.852 0.035 RESID 57 (D): C 174.623 174.623 175.029 -0.406 RESID 57 (D): CA 55.836 55.836 55.315 0.521 RESID 57 (D): CB 41.083 41.083 41.404 -0.321 RESID 57 (D): H 8.058 8.058 7.684 0.374 RESID 58 (R): N 123.240 123.240 117.063 6.177 RESID 58 (R): HA 4.615 4.615 4.950 -0.335 RESID 58 (R): C 175.573 175.573 174.827 0.746 RESID 58 (R): CA 54.521 54.521 54.073 0.448 RESID 58 (R): CB 33.701 33.701 33.608 0.093 RESID 58 (R): H 9.078 9.078 8.756 0.322 RESID 59 (V): N 126.202 126.202 119.687 6.515 RESID 59 (V): HA 3.863 3.863 4.235 -0.372 RESID 59 (V): C 174.458 174.458 175.481 -1.023 RESID 59 (V): CA 62.203 62.203 62.295 -0.092 RESID 59 (V): CB 30.998 30.998 32.492 -1.494 RESID 59 (V): H 8.897 8.897 8.664 0.233 RESID 60 (L): N 127.163 127.163 126.502 0.661 RESID 60 (L): HA 4.296 4.296 4.469 -0.173 RESID 60 (L): C 178.289 178.289 176.379 1.910 RESID 60 (L): CA 56.054 56.054 55.721 0.334 RESID 60 (L): CB 42.612 42.612 42.978 -0.366 RESID 60 (L): H 9.213 9.213 8.659 0.554 RESID 61 (A): N 118.886 118.886 118.162 0.724 RESID 61 (A): HA 4.954 4.954 5.183 -0.229 RESID 61 (A): C 175.288 175.288 175.319 -0.031 RESID 61 (A): CA 52.279 52.279 50.521 1.758 RESID 61 (A): CB 22.096 22.096 22.444 -0.348 RESID 61 (A): H 7.741 7.741 7.391 0.350 RESID 62 (V): N 119.929 119.929 120.622 -0.693 RESID 62 (V): HA 4.450 4.450 4.243 0.207 RESID 62 (V): C 175.323 175.323 176.027 -0.704 RESID 62 (V): CA 60.418 60.418 60.938 -0.520 RESID 62 (V): CB 34.050 34.050 33.386 0.663 RESID 62 (V): H 8.256 8.256 8.555 -0.299 RESID 63 (N): N 128.933 128.933 127.448 1.485 RESID 63 (N): HA 4.545 4.545 4.469 0.076 RESID 63 (N): C 175.197 175.197 175.218 -0.021 RESID 63 (N): CA 54.168 54.168 54.314 -0.146 RESID 63 (N): CB 36.896 36.896 37.793 -0.897 RESID 63 (N): H 10.392 10.392 9.219 1.173 RESID 64 (G): N 103.413 103.413 102.212 1.201 RESID 64 (G): C 173.872 173.872 174.346 -0.474 RESID 64 (G): CA 45.171 45.171 44.983 0.188 RESID 64 (G): H 9.085 9.085 8.478 0.607 RESID 65 (V): N 123.643 123.643 124.374 -0.731 RESID 65 (V): HA 3.948 3.948 4.067 -0.119 RESID 65 (V): C 175.645 175.645 175.695 -0.050 RESID 65 (V): CA 62.136 62.136 61.904 0.232 RESID 65 (V): CB 31.640 31.640 31.831 -0.191 RESID 65 (V): H 8.028 8.028 7.888 0.140 RESID 66 (S): N 120.923 120.923 124.549 -3.626 RESID 66 (S): HA 4.334 4.334 4.187 0.147 RESID 66 (S): C 176.388 176.388 173.863 2.525 RESID 66 (S): CA 58.342 58.342 60.012 -1.670 RESID 66 (S): CB 63.562 63.562 63.324 0.238 RESID 66 (S): H 8.647 8.647 8.756 -0.109 RESID 67 (L): N 125.116 125.116 126.109 -0.993 RESID 67 (L): HA 4.438 4.438 4.662 -0.224 RESID 67 (L): C 176.462 176.462 176.428 0.034 RESID 67 (L): CA 53.732 53.732 54.255 -0.523 RESID 67 (L): CB 40.890 40.890 43.051 -2.161 RESID 67 (L): H 8.292 8.292 8.991 -0.699 RESID 68 (E): N 123.552 123.552 119.798 3.754 RESID 68 (E): HA 4.035 4.035 4.074 -0.039 RESID 68 (E): C 177.767 177.767 176.986 0.781 RESID 68 (E): CA 58.571 58.571 58.209 0.362 RESID 68 (E): CB 29.052 29.052 29.392 -0.340 RESID 68 (E): H 8.305 8.305 7.734 0.571 RESID 69 (G): N 115.496 115.496 113.255 2.241 RESID 69 (G): C 173.618 173.618 174.299 -0.681 RESID 69 (G): CA 45.396 45.396 44.831 0.565 RESID 69 (G): H 8.977 8.977 8.603 0.374 RESID 70 (A): N 121.999 121.999 124.835 -2.836 RESID 70 (A): HA 4.502 4.502 4.637 -0.135 RESID 70 (A): C 179.820 179.820 176.914 2.906 RESID 70 (A): CA 52.415 52.415 51.330 1.085 RESID 70 (A): CB 19.638 19.638 20.458 -0.820 RESID 70 (A): H 7.807 7.807 7.915 -0.108 RESID 71 (T): N 111.294 111.294 113.630 -2.336 RESID 71 (T): HA 4.515 4.515 4.443 0.072 RESID 71 (T): C 174.717 174.717 176.309 -1.592 RESID 71 (T): CA 60.692 60.692 60.629 0.063 RESID 71 (T): CB 71.274 71.274 70.530 0.744 RESID 71 (T): H 8.222 8.222 8.250 -0.028 RESID 72 (H): N 121.871 121.871 117.982 3.889 RESID 72 (H): HA 3.860 3.860 4.271 -0.411 RESID 72 (H): C 176.702 176.702 177.719 -1.017 RESID 72 (H): CA 61.983 61.983 59.422 2.561 RESID 72 (H): CB 30.047 30.047 28.889 1.158 RESID 72 (H): H 9.217 9.217 8.554 0.663 RESID 73 (K): N 116.941 116.941 120.164 -3.223 RESID 73 (K): HA 3.824 3.824 3.886 -0.062 RESID 73 (K): C 178.288 178.288 178.894 -0.606 RESID 73 (K): CA 59.350 59.350 59.767 -0.417 RESID 73 (K): CB 32.811 32.811 31.953 0.858 RESID 73 (K): H 8.429 8.429 7.882 0.547 RESID 74 (Q): N 116.915 116.915 117.818 -0.903 RESID 74 (Q): HA 3.869 3.869 3.999 -0.130 RESID 74 (Q): C 179.732 179.732 178.633 1.099 RESID 74 (Q): CA 58.599 58.599 58.742 -0.143 RESID 74 (Q): CB 28.351 28.351 28.470 -0.119 RESID 74 (Q): H 7.660 7.660 7.721 -0.061 RESID 75 (A): N 122.673 122.673 122.989 -0.316 RESID 75 (A): HA 3.788 3.788 3.910 -0.122 RESID 75 (A): C 179.078 179.078 179.494 -0.416 RESID 75 (A): CA 55.566 55.566 55.427 0.139 RESID 75 (A): CB 18.851 18.851 18.293 0.558 RESID 75 (A): H 8.379 8.379 8.089 0.290 RESID 76 (V): N 112.831 112.831 118.218 -5.387 RESID 76 (V): HA 3.505 3.505 3.732 -0.227 RESID 76 (V): CA 65.895 65.895 66.506 -0.611 RESID 76 (V): CB 30.691 30.691 31.374 -0.683 RESID 76 (V): H 8.239 8.239 7.779 0.460 RESID 77 (C): C 177.150 177.150 177.612 -0.462 RESID 77 (C): CA 60.391 60.391 63.524 -3.133 RESID 77 (C): CB 35.782 35.782 25.500 10.282 RESID 78 (T): N 117.507 117.507 117.039 0.468 RESID 78 (T): HA 3.858 3.858 4.063 -0.205 RESID 78 (T): C 176.460 176.460 175.686 0.774 RESID 78 (T): CA 67.123 67.123 66.258 0.865 RESID 78 (T): CB 68.123 68.123 68.870 -0.746 RESID 78 (T): H 8.015 8.015 8.029 -0.014 RESID 79 (L): N 119.666 119.666 120.344 -0.678 RESID 79 (L): HA 3.750 3.750 4.027 -0.277 RESID 79 (L): CA 58.190 58.190 57.978 0.212 RESID 79 (L): CB 42.072 42.072 41.908 0.164 RESID 79 (L): H 7.984 7.984 7.812 0.172 RESID 80 (R): HA 4.197 4.197 4.090 0.107 RESID 80 (R): C 177.750 177.750 178.311 -0.561 RESID 80 (R): CA 58.307 58.307 58.384 -0.077 RESID 80 (R): CB 30.092 30.092 29.862 0.230 RESID 81 (N): N 119.843 119.843 119.481 0.362 RESID 81 (N): HA 4.984 4.984 4.662 0.322 RESID 81 (N): C 174.819 174.819 174.734 0.085 RESID 81 (N): CA 53.113 53.113 53.033 0.080 RESID 81 (N): CB 37.668 37.668 37.174 0.494 RESID 81 (N): H 7.648 7.648 7.839 -0.191 RESID 82 (T): N 109.907 109.907 112.548 -2.641 RESID 82 (T): HA 4.447 4.447 4.599 -0.152 RESID 82 (T): C 175.114 175.114 173.839 1.275 RESID 82 (T): CA 59.944 59.944 60.238 -0.294 RESID 82 (T): CB 72.611 72.611 71.870 0.741 RESID 82 (T): H 7.668 7.668 7.834 -0.166 RESID 83 (G): N 109.505 109.505 106.624 2.881 RESID 83 (G): C 173.467 173.467 174.869 -1.402 RESID 83 (G): CA 44.092 44.092 44.318 -0.226 RESID 83 (G): H 8.421 8.421 8.496 -0.075 RESID 84 (Q): N 117.276 117.276 119.337 -2.061 RESID 84 (Q): HA 3.963 3.963 4.164 -0.201 RESID 84 (Q): C 175.254 175.254 176.292 -1.038 RESID 84 (Q): CA 58.443 58.443 58.441 0.002 RESID 84 (Q): CB 28.973 28.973 29.082 -0.109 RESID 84 (Q): H 8.224 8.224 8.556 -0.332 RESID 85 (V): N 116.186 116.186 116.579 -0.393 RESID 85 (V): HA 4.654 4.654 4.368 0.286 RESID 85 (V): C 175.879 175.879 175.274 0.605 RESID 85 (V): CA 61.298 61.298 61.658 -0.360 RESID 85 (V): CB 33.130 33.130 33.286 -0.156 RESID 85 (V): H 7.699 7.699 7.713 -0.014 RESID 86 (V): N 128.499 128.499 124.807 3.692 RESID 86 (V): HA 4.447 4.447 4.377 0.070 RESID 86 (V): C 173.365 173.365 174.358 -0.993 RESID 86 (V): CA 60.965 60.965 60.743 0.222 RESID 86 (V): CB 34.987 34.987 33.505 1.482 RESID 86 (V): H 9.043 9.043 8.942 0.101 RESID 87 (H): N 126.357 126.357 126.995 -0.638 RESID 87 (H): HA 4.996 4.996 5.421 -0.425 RESID 87 (H): C 174.387 174.387 173.850 0.537 RESID 87 (H): CA 55.802 55.802 54.564 1.238 RESID 87 (H): CB 31.179 31.179 31.858 -0.679 RESID 87 (H): H 8.855 8.855 8.781 0.074 RESID 88 (L): N 126.780 126.780 121.763 5.017 RESID 88 (L): HA 4.960 4.960 4.807 0.153 RESID 88 (L): C 173.365 173.365 173.936 -0.571 RESID 88 (L): CA 53.494 53.494 54.002 -0.508 RESID 88 (L): CB 45.187 45.187 45.219 -0.032 RESID 88 (L): H 9.016 9.016 8.086 0.930 RESID 89 (L): N 124.435 124.435 122.064 2.371 RESID 89 (L): HA 4.721 4.721 4.769 -0.048 RESID 89 (L): C 175.213 175.213 176.618 -1.405 RESID 89 (L): CA 53.661 53.661 54.273 -0.612 RESID 89 (L): CB 45.391 45.391 41.812 3.579 RESID 89 (L): H 7.965 7.965 8.049 -0.084 RESID 90 (L): N 127.444 127.444 117.480 9.964 RESID 90 (L): HA 5.283 5.283 5.207 0.076 RESID 90 (L): C 173.560 173.560 174.473 -0.913 RESID 90 (L): CA 54.088 54.088 52.470 1.618 RESID 90 (L): CB 45.956 45.956 45.831 0.125 RESID 90 (L): H 8.909 8.909 8.696 0.213 RESID 91 (E): N 118.954 118.954 119.244 -0.290 RESID 91 (E): HA 5.062 5.062 5.189 -0.127 RESID 91 (E): C 176.652 176.652 175.876 0.776 RESID 91 (E): CA 53.787 53.787 54.071 -0.284 RESID 91 (E): CB 33.846 33.846 34.119 -0.273 RESID 91 (E): H 8.813 8.813 8.934 -0.121 RESID 92 (K): N 129.055 129.055 124.851 4.204 RESID 92 (K): HA 4.387 4.387 4.509 -0.122 RESID 92 (K): C 178.000 178.000 177.361 0.639 RESID 92 (K): CA 56.262 56.262 56.029 0.233 RESID 92 (K): CB 32.071 32.071 32.666 -0.595 RESID 92 (K): H 9.362 9.362 8.423 0.939 RESID 93 (G): N 117.893 117.893 109.773 8.120 RESID 93 (G): C 173.147 173.147 172.797 0.350 RESID 93 (G): CA 45.173 45.173 43.322 1.851 RESID 93 (G): H 9.698 9.698 8.838 0.860 RESID 94 (Q): N 116.797 116.797 117.772 -0.975 RESID 94 (Q): HA 4.262 4.262 4.581 -0.319 RESID 94 (Q): C 175.942 175.942 175.675 0.267 RESID 94 (Q): CA 55.514 55.514 54.393 1.121 RESID 94 (Q): CB 29.688 29.688 31.634 -1.946 RESID 94 (Q): H 8.252 8.252 8.568 -0.316 RESID 95 (S): N 118.117 118.117 118.286 -0.169 RESID 95 (S): HA 4.658 4.658 4.479 0.179 RESID 95 (S): CA 56.588 56.588 57.173 -0.585 RESID 95 (S): CB 63.194 63.194 63.086 0.108 RESID 95 (S): H 8.377 8.377 8.507 -0.130 RESID 96 (P): HA 4.477 4.477 4.491 -0.014 RESID 96 (P): C 176.291 176.291 176.229 0.062 RESID 96 (P): CA 63.511 63.511 62.799 0.712 RESID 96 (P): CB 31.953 31.953 32.172 -0.219 N HA C CA CB H RESID 3 (K): 5.768 -0.069 ----- -0.202 -0.644 0.895 RESID 4 (P): ----- -0.263 0.259 0.674 0.570 ----- RESID 5 (G): 0.259 ----- 0.158 0.307 ----- 0.710 RESID 6 (D): -0.408 -0.026 0.031 0.833 -0.179 0.739 RESID 7 (I): -2.419 0.507 0.749 0.108 0.394 0.001 RESID 8 (F): 1.035 0.025 -2.127 0.147 0.233 0.331 RESID 9 (E): -0.778 0.568 -0.044 -1.070 1.610 0.015 RESID 10 (V): 2.068 -0.308 0.169 0.932 0.907 0.745 RESID 11 (E): 5.193 -0.405 -0.826 0.587 -0.996 -0.402 RESID 12 (L): 2.155 0.002 -1.213 -1.081 -1.038 -0.082 RESID 13 (A): 1.916 0.628 0.076 -1.160 -0.182 -0.204 RESID 14 (K): -2.292 -0.379 -0.089 0.777 1.473 0.299 RESID 15 (N): 0.205 0.517 ----- -0.735 1.578 -0.065 RESID 16 (D): ----- 0.014 -0.615 0.218 -0.837 ----- RESID 17 (N): -1.838 -0.021 0.286 -0.502 0.014 0.284 RESID 18 (S): -3.298 0.392 ----- -2.200 0.703 0.323 RESID 19 (L): ----- -0.447 1.101 1.144 -1.815 ----- RESID 20 (G): -9.190 ----- 2.662 1.600 ----- 0.605 RESID 21 (I): -4.929 0.097 0.193 0.238 2.393 -0.025 RESID 22 (C): 3.387 ----- 2.280 -4.475 6.361 -0.025 RESID 23 (V): 0.386 0.275 0.014 -1.069 -0.103 -0.609 RESID 24 (T): 1.453 0.094 -1.734 -0.986 0.961 0.697 RESID 25 (G): 1.405 ----- -0.121 -0.272 ----- -0.277 RESID 26 (G): -2.158 ----- 1.184 -1.994 ----- -0.474 RESID 27 (V): -5.840 0.064 -0.368 0.638 0.801 0.032 RESID 28 (N): 6.788 0.335 -0.084 -0.675 0.956 0.333 RESID 29 (T): 0.880 0.493 ----- -0.568 1.911 0.289 RESID 30 (S): -0.262 0.425 -0.030 -1.646 0.900 -0.003 RESID 31 (V): -0.182 0.579 0.849 -0.381 0.813 0.169 RESID 32 (R): -2.473 0.100 ----- -0.832 -0.348 0.108 RESID 33 (H): ----- 0.053 -0.725 -0.349 -1.576 ----- RESID 34 (G): 1.175 ----- 0.971 1.530 ----- 0.558 RESID 35 (G): -0.269 ----- -2.585 0.800 ----- 0.051 RESID 36 (I): -1.462 -0.205 -0.574 -2.854 -2.107 0.410 RESID 37 (Y): -4.139 0.391 0.498 -0.463 1.046 -0.336 RESID 38 (V): -0.867 -0.513 -0.572 1.690 0.568 0.188 RESID 39 (K): 4.903 0.218 -0.823 -1.158 1.654 1.431 RESID 40 (A): -1.424 -0.060 -0.195 0.001 0.912 0.377 RESID 41 (V): -1.051 0.059 -0.123 -0.110 -0.990 0.302 RESID 42 (I): 3.162 -0.339 ----- 1.399 0.512 -0.436 RESID 43 (P): ----- 0.032 0.421 1.664 -0.961 ----- RESID 44 (Q): 3.638 -0.166 0.084 0.828 -1.300 0.642 RESID 45 (G): 1.582 ----- 0.403 1.157 ----- 0.527 RESID 46 (A): -2.057 0.033 1.635 -0.556 -0.010 0.071 RESID 47 (A): -2.603 0.167 0.970 -0.261 0.690 -0.449 RESID 48 (E): 4.844 -0.242 -0.436 1.258 0.599 0.826 RESID 49 (S): 0.076 -0.130 -0.970 0.688 -0.448 -0.129 RESID 50 (D): 0.354 -0.145 0.262 2.147 1.974 -0.552 RESID 51 (G): -5.259 ----- 0.535 1.035 ----- -0.899 RESID 52 (R): -1.079 -0.042 0.762 1.776 2.451 0.063 RESID 53 (I): 1.760 0.005 -0.291 1.037 -2.316 0.994 RESID 54 (H): 1.794 -0.032 -0.620 0.814 -0.649 0.641 RESID 55 (K): -0.105 -0.609 -0.433 0.621 -0.318 0.101 RESID 56 (G): 2.283 ----- -0.351 -0.265 ----- 0.281 RESID 57 (D): -2.786 0.035 -0.406 0.521 -0.321 0.374 RESID 58 (R): 6.177 -0.335 0.746 0.448 0.093 0.322 RESID 59 (V): 6.515 -0.372 -1.023 -0.092 -1.494 0.233 RESID 60 (L): 0.661 -0.173 1.910 0.334 -0.366 0.554 RESID 61 (A): 0.724 -0.229 -0.031 1.758 -0.348 0.350 RESID 62 (V): -0.693 0.207 -0.704 -0.520 0.663 -0.299 RESID 63 (N): 1.485 0.076 -0.021 -0.146 -0.897 1.173 RESID 64 (G): 1.201 ----- -0.474 0.188 ----- 0.607 RESID 65 (V): -0.731 -0.119 -0.050 0.232 -0.191 0.140 RESID 66 (S): -3.626 0.147 2.525 -1.670 0.238 -0.109 RESID 67 (L): -0.993 -0.224 0.034 -0.523 -2.161 -0.699 RESID 68 (E): 3.754 -0.039 0.781 0.362 -0.340 0.571 RESID 69 (G): 2.241 ----- -0.681 0.565 ----- 0.374 RESID 70 (A): -2.836 -0.135 2.906 1.085 -0.820 -0.108 RESID 71 (T): -2.336 0.072 -1.592 0.063 0.744 -0.028 RESID 72 (H): 3.889 -0.411 -1.017 2.561 1.158 0.663 RESID 73 (K): -3.223 -0.062 -0.606 -0.417 0.858 0.547 RESID 74 (Q): -0.903 -0.130 1.099 -0.143 -0.119 -0.061 RESID 75 (A): -0.316 -0.122 -0.416 0.139 0.558 0.290 RESID 76 (V): -5.387 -0.227 ----- -0.611 -0.683 0.460 RESID 77 (C): ----- ----- -0.462 -3.133 10.282 ----- RESID 78 (T): 0.468 -0.205 0.774 0.865 -0.746 -0.014 RESID 79 (L): -0.678 -0.277 ----- 0.212 0.164 0.172 RESID 80 (R): ----- 0.107 -0.561 -0.077 0.230 ----- RESID 81 (N): 0.362 0.322 0.085 0.080 0.494 -0.191 RESID 82 (T): -2.641 -0.152 1.275 -0.294 0.741 -0.166 RESID 83 (G): 2.881 ----- -1.402 -0.226 ----- -0.075 RESID 84 (Q): -2.061 -0.201 -1.038 0.002 -0.109 -0.332 RESID 85 (V): -0.393 0.286 0.605 -0.360 -0.156 -0.014 RESID 86 (V): 3.692 0.070 -0.993 0.222 1.482 0.101 RESID 87 (H): -0.638 -0.425 0.537 1.238 -0.679 0.074 RESID 88 (L): 5.017 0.153 -0.571 -0.508 -0.032 0.930 RESID 89 (L): 2.371 -0.048 -1.405 -0.612 3.579 -0.084 RESID 90 (L): 9.964 0.076 -0.913 1.618 0.125 0.213 RESID 91 (E): -0.290 -0.127 0.776 -0.284 -0.273 -0.121 RESID 92 (K): 4.204 -0.122 0.639 0.233 -0.595 0.939 RESID 93 (G): 8.120 ----- 0.350 1.851 ----- 0.860 RESID 94 (Q): -0.975 -0.319 0.267 1.121 -1.946 -0.316 RESID 95 (S): -0.169 0.179 ----- -0.585 0.108 -0.130 RESID 96 (P): ----- -0.014 0.062 0.712 -0.219 ----- DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 86 Average Difference: -0.397 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 106 Average Difference: -0.029 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 86 Average Difference: -0.020 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 95 Average Difference: -0.077 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.718 ppm Count: 82 Average Difference: -0.303 +/- 1.702 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 86 Average Difference: -0.189 +/- 0.440 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.544 -0.070 RESID 2 (P): C 175.857 175.857 175.502 0.355 RESID 2 (P): CA 62.843 62.843 62.323 0.520 RESID 2 (P): CB 32.268 32.268 32.854 -0.586 RESID 3 (K): N 124.698 124.698 119.217 5.481 RESID 3 (K): HA 4.590 4.590 4.637 -0.047 RESID 3 (K): CA 53.618 53.618 53.657 -0.040 RESID 3 (K): CB 31.556 31.556 32.276 -0.720 RESID 3 (K): H 8.952 8.952 8.096 0.856 RESID 4 (P): HA 3.944 3.944 4.167 -0.223 RESID 4 (P): C 177.504 177.504 177.141 0.363 RESID 4 (P): CA 64.544 64.544 64.079 0.465 RESID 4 (P): CB 31.770 31.770 31.096 0.674 RESID 5 (G): N 113.728 113.728 113.560 0.168 RESID 5 (G): C 174.146 174.146 174.025 0.121 RESID 5 (G): CA 45.033 45.033 44.740 0.293 RESID 5 (G): H 9.011 9.011 8.262 0.749 RESID 6 (D): N 121.776 121.776 121.557 0.219 RESID 6 (D): HA 4.670 4.670 4.718 -0.048 RESID 6 (D): C 175.673 175.673 175.762 -0.089 RESID 6 (D): CA 54.918 54.918 54.181 0.737 RESID 6 (D): CB 41.446 41.446 41.864 -0.418 RESID 6 (D): H 8.468 8.468 7.962 0.506 RESID 7 (I): N 121.570 121.570 123.595 -2.025 RESID 7 (I): HA 5.331 5.331 5.057 0.274 RESID 7 (I): C 176.824 176.824 175.895 0.929 RESID 7 (I): CA 59.601 59.601 60.590 -0.989 RESID 7 (I): CB 38.254 38.254 39.291 -1.037 RESID 7 (I): H 8.362 8.362 8.346 0.016 RESID 8 (F): N 125.816 125.816 123.981 1.835 RESID 8 (F): HA 5.072 5.072 5.017 0.055 RESID 8 (F): C 171.149 171.149 173.040 -1.891 RESID 8 (F): CA 55.529 55.529 55.747 -0.218 RESID 8 (F): CB 41.312 41.312 40.897 0.415 RESID 8 (F): H 9.476 9.476 9.064 0.412 RESID 9 (E): N 118.961 118.961 120.018 -1.057 RESID 9 (E): HA 5.213 5.213 5.008 0.205 RESID 9 (E): C 175.995 175.995 175.516 0.479 RESID 9 (E): CA 53.989 53.989 54.215 -0.226 RESID 9 (E): CB 33.428 33.428 31.311 2.117 RESID 9 (E): H 8.490 8.490 8.450 0.040 RESID 10 (V): N 119.964 119.964 116.217 3.747 RESID 10 (V): HA 4.137 4.137 4.451 -0.314 RESID 10 (V): C 173.221 173.221 173.987 -0.766 RESID 10 (V): CA 61.091 61.091 59.584 1.507 RESID 10 (V): CB 36.766 36.766 35.911 0.855 RESID 10 (V): H 8.577 8.577 7.697 0.880 RESID 11 (E): N 126.219 126.219 120.723 5.496 RESID 11 (E): HA 4.955 4.955 5.279 -0.324 RESID 11 (E): C 174.538 174.538 174.850 -0.312 RESID 11 (E): CA 54.862 54.862 54.616 0.246 RESID 11 (E): CB 30.836 30.836 31.308 -0.472 RESID 11 (E): H 7.794 7.794 8.352 -0.558 RESID 12 (L): N 126.212 126.212 123.535 2.677 RESID 12 (L): HA 4.646 4.646 4.740 -0.094 RESID 12 (L): C 173.916 173.916 175.527 -1.611 RESID 12 (L): CA 53.137 53.137 53.606 -0.469 RESID 12 (L): CB 46.126 46.126 46.620 -0.494 RESID 12 (L): H 8.848 8.848 8.746 0.102 RESID 13 (A): N 126.357 126.357 125.197 1.160 RESID 13 (A): HA 5.095 5.095 4.442 0.653 RESID 13 (A): C 177.352 177.352 177.083 0.269 RESID 13 (A): CA 49.920 49.920 51.828 -1.908 RESID 13 (A): CB 19.377 19.377 19.568 -0.191 RESID 13 (A): H 8.494 8.494 8.553 -0.059 RESID 14 (K): N 120.000 120.000 121.504 -1.504 RESID 14 (K): HA 3.752 3.752 4.076 -0.324 RESID 14 (K): C 176.313 176.313 176.443 -0.130 RESID 14 (K): CA 57.762 57.762 57.970 -0.208 RESID 14 (K): CB 34.469 34.469 33.080 1.389 RESID 14 (K): H 8.496 8.496 8.132 0.364 RESID 15 (N): N 117.473 117.473 115.701 1.772 RESID 15 (N): HA 4.917 4.917 4.471 0.446 RESID 15 (N): CA 52.487 52.487 53.223 -0.736 RESID 15 (N): CB 40.684 40.684 38.388 2.296 RESID 15 (N): H 8.079 8.079 8.219 -0.140 RESID 16 (D): HA 4.259 4.259 4.248 0.011 RESID 16 (D): C 175.515 175.515 176.030 -0.515 RESID 16 (D): CA 55.520 55.520 55.202 0.318 RESID 16 (D): CB 39.303 39.303 40.105 -0.801 RESID 17 (N): N 110.160 110.160 110.222 -0.062 RESID 17 (N): HA 4.232 4.232 4.256 -0.024 RESID 17 (N): C 174.550 174.550 174.360 0.190 RESID 17 (N): CA 54.349 54.349 55.133 -0.784 RESID 17 (N): CB 38.455 38.455 38.250 0.205 RESID 17 (N): H 8.959 8.959 8.912 0.047 RESID 18 (S): N 112.013 112.013 115.300 -3.287 RESID 18 (S): HA 4.976 4.976 4.648 0.328 RESID 18 (S): CA 56.519 56.519 58.145 -1.626 RESID 18 (S): CB 65.053 65.053 64.018 1.035 RESID 18 (S): H 7.892 7.892 7.439 0.453 RESID 19 (L): HA 4.256 4.256 4.818 -0.562 RESID 19 (L): C 176.996 176.996 177.324 -0.328 RESID 19 (L): CA 55.945 55.945 54.726 1.219 RESID 19 (L): CB 43.178 43.178 42.765 0.413 RESID 20 (G): N 105.651 105.651 106.169 -0.518 RESID 20 (G): C 176.218 176.218 173.147 3.071 RESID 20 (G): CA 46.868 46.868 44.737 2.131 RESID 20 (G): H 8.804 8.804 8.278 0.526 RESID 21 (I): N 115.348 115.348 118.950 -3.602 RESID 21 (I): HA 4.842 4.842 4.966 -0.124 RESID 21 (I): C 175.987 175.987 175.822 0.165 RESID 21 (I): CA 59.795 59.795 58.761 1.034 RESID 21 (I): CB 42.334 42.334 39.715 2.619 RESID 21 (I): H 7.775 7.775 7.654 0.121 RESID 22 (C): N 123.503 123.503 119.778 3.725 RESID 22 (C): C 176.187 176.187 173.085 3.102 RESID 22 (C): CA 53.779 53.779 57.930 -4.151 RESID 22 (C): CB 36.527 36.527 29.929 6.598 RESID 22 (C): H 8.533 8.533 8.497 0.036 RESID 23 (V): N 114.882 114.882 115.292 -0.410 RESID 23 (V): HA 5.448 5.448 5.307 0.141 RESID 23 (V): C 174.219 174.219 174.047 0.172 RESID 23 (V): CA 59.422 59.422 59.826 -0.404 RESID 23 (V): CB 35.094 35.094 35.342 -0.248 RESID 23 (V): H 7.720 7.720 8.270 -0.550 RESID 24 (T): N 115.462 115.462 113.764 1.698 RESID 24 (T): HA 4.691 4.691 3.853 0.838 RESID 24 (T): C 171.649 171.649 173.021 -1.372 RESID 24 (T): CA 59.560 59.560 59.526 0.035 RESID 24 (T): CB 70.573 70.573 69.922 0.650 RESID 24 (T): H 9.175 9.175 7.940 1.235 RESID 25 (G): N 111.734 111.734 109.888 1.846 RESID 25 (G): C 174.216 174.216 173.611 0.605 RESID 25 (G): CA 44.664 44.664 45.050 -0.386 RESID 25 (G): H 8.323 8.323 8.400 -0.077 RESID 26 (G): N 107.524 107.524 108.667 -1.143 RESID 26 (G): C 176.306 176.306 175.270 1.036 RESID 26 (G): CA 43.770 43.770 45.551 -1.781 RESID 26 (G): H 7.541 7.541 7.721 -0.180 RESID 27 (V): N 116.903 116.903 124.195 -7.292 RESID 27 (V): HA 4.128 4.128 3.977 0.151 RESID 27 (V): C 175.716 175.716 176.798 -1.082 RESID 27 (V): CA 63.894 63.894 62.417 1.476 RESID 27 (V): CB 31.963 31.963 31.189 0.774 RESID 27 (V): H 8.055 8.055 7.963 0.092 RESID 28 (N): N 117.840 117.840 114.163 3.677 RESID 28 (N): HA 4.803 4.803 4.490 0.313 RESID 28 (N): C 174.846 174.846 174.995 -0.149 RESID 28 (N): CA 53.480 53.480 54.435 -0.955 RESID 28 (N): CB 37.754 37.754 37.344 0.410 RESID 28 (N): H 8.779 8.779 8.024 0.755 RESID 29 (T): N 111.408 111.408 109.576 1.832 RESID 29 (T): HA 4.690 4.690 4.239 0.451 RESID 29 (T): CA 61.624 61.624 61.927 -0.303 RESID 29 (T): CB 70.939 70.939 69.472 1.467 RESID 29 (T): H 7.857 7.857 7.658 0.199 RESID 30 (S): N 113.816 113.816 115.057 -1.241 RESID 30 (S): HA 4.537 4.537 4.045 0.492 RESID 30 (S): C 174.867 174.867 174.582 0.285 RESID 30 (S): CA 58.369 58.369 60.436 -2.067 RESID 30 (S): CB 63.547 63.547 62.618 0.929 RESID 30 (S): H 8.438 8.438 8.580 -0.142 RESID 31 (V): N 118.013 118.013 115.706 2.307 RESID 31 (V): HA 4.098 4.098 3.691 0.407 RESID 31 (V): C 176.528 176.528 176.184 0.344 RESID 31 (V): CA 62.070 62.070 61.886 0.184 RESID 31 (V): CB 32.507 32.507 32.229 0.278 RESID 31 (V): H 7.567 7.567 7.371 0.196 RESID 32 (R): N 124.719 124.719 126.098 -1.379 RESID 32 (R): HA 4.007 4.007 3.942 0.065 RESID 32 (R): CA 58.009 58.009 58.517 -0.509 RESID 32 (R): CB 29.571 29.571 29.692 -0.121 RESID 32 (R): H 8.501 8.501 8.315 0.186 RESID 33 (H): HA 4.577 4.577 4.488 0.089 RESID 33 (H): C 175.064 175.064 175.787 -0.723 RESID 33 (H): CA 56.814 56.814 56.085 0.729 RESID 33 (H): CB 29.091 29.091 30.926 -1.835 RESID 34 (G): N 109.357 109.357 106.547 2.810 RESID 34 (G): C 174.616 174.616 174.084 0.532 RESID 34 (G): CA 46.594 46.594 45.112 1.482 RESID 34 (G): H 8.469 8.469 7.970 0.499 RESID 35 (G): N 104.989 104.989 107.680 -2.691 RESID 35 (G): C 170.518 170.518 174.517 -3.999 RESID 35 (G): CA 44.641 44.641 43.629 1.012 RESID 35 (G): H 7.787 7.787 7.795 -0.008 RESID 36 (I): N 119.808 119.808 121.069 -1.261 RESID 36 (I): HA 4.746 4.746 4.624 0.122 RESID 36 (I): C 174.616 174.616 175.470 -0.854 RESID 36 (I): CA 56.955 56.955 60.322 -3.367 RESID 36 (I): CB 35.618 35.618 37.075 -1.457 RESID 36 (I): H 8.362 8.362 7.763 0.599 RESID 37 (Y): N 123.168 123.168 127.403 -4.235 RESID 37 (Y): HA 5.268 5.268 4.980 0.288 RESID 37 (Y): C 176.069 176.069 175.686 0.383 RESID 37 (Y): CA 55.959 55.959 55.985 -0.026 RESID 37 (Y): CB 42.436 42.436 41.169 1.266 RESID 37 (Y): H 8.904 8.904 8.923 -0.019 RESID 38 (V): N 120.273 120.273 122.194 -1.921 RESID 38 (V): HA 3.799 3.799 4.359 -0.560 RESID 38 (V): C 175.886 175.886 176.235 -0.349 RESID 38 (V): CA 64.084 64.084 61.959 2.124 RESID 38 (V): CB 31.444 31.444 30.664 0.780 RESID 38 (V): H 9.230 9.230 9.077 0.153 RESID 39 (K): N 133.619 133.619 127.706 5.913 RESID 39 (K): HA 4.389 4.389 4.357 0.032 RESID 39 (K): C 174.763 174.763 175.670 -0.907 RESID 39 (K): CA 56.536 56.536 56.756 -0.220 RESID 39 (K): CB 34.539 34.539 32.502 2.037 RESID 39 (K): H 9.584 9.584 8.059 1.525 RESID 40 (A): N 117.459 117.459 120.035 -2.576 RESID 40 (A): HA 4.504 4.504 4.622 -0.118 RESID 40 (A): C 174.686 174.686 174.985 -0.299 RESID 40 (A): CA 51.897 51.897 52.067 -0.170 RESID 40 (A): CB 22.245 22.245 21.192 1.053 RESID 40 (A): H 7.584 7.584 7.260 0.324 RESID 41 (V): N 120.599 120.599 121.306 -0.707 RESID 41 (V): HA 4.379 4.379 4.388 -0.009 RESID 41 (V): C 175.714 175.714 175.644 0.070 RESID 41 (V): CA 61.149 61.149 61.436 -0.287 RESID 41 (V): CB 32.506 32.506 34.479 -1.973 RESID 41 (V): H 8.747 8.747 8.379 0.368 RESID 42 (I): N 127.775 127.775 124.549 3.226 RESID 42 (I): HA 4.127 4.127 4.593 -0.466 RESID 42 (I): CA 58.826 58.826 57.557 1.269 RESID 42 (I): CB 38.216 38.216 36.993 1.223 RESID 42 (I): H 7.827 7.827 8.573 -0.746 RESID 43 (P): HA 4.475 4.475 4.572 -0.097 RESID 43 (P): C 177.234 177.234 176.796 0.438 RESID 43 (P): CA 64.177 64.177 62.614 1.563 RESID 43 (P): CB 31.801 31.801 32.840 -1.039 RESID 44 (Q): N 116.932 116.932 116.030 0.902 RESID 44 (Q): HA 3.848 3.848 3.928 -0.080 RESID 44 (Q): C 175.628 175.628 175.168 0.460 RESID 44 (Q): CA 58.141 58.141 57.151 0.990 RESID 44 (Q): CB 26.441 26.441 28.156 -1.715 RESID 44 (Q): H 9.388 9.388 9.365 0.023 RESID 45 (G): N 106.131 106.131 104.486 1.645 RESID 45 (G): C 174.404 174.404 173.884 0.520 RESID 45 (G): CA 44.658 44.658 43.574 1.084 RESID 45 (G): H 7.875 7.875 7.285 0.590 RESID 46 (A): N 121.011 121.011 123.365 -2.354 RESID 46 (A): HA 4.051 4.051 4.026 0.025 RESID 46 (A): C 180.673 180.673 178.943 1.730 RESID 46 (A): CA 55.045 55.045 55.557 -0.512 RESID 46 (A): CB 18.508 18.508 18.499 0.009 RESID 46 (A): H 9.017 9.017 8.920 0.097 RESID 47 (A): N 118.848 118.848 121.447 -2.599 RESID 47 (A): HA 4.068 4.068 3.860 0.208 RESID 47 (A): C 180.699 180.699 179.685 1.014 RESID 47 (A): CA 54.917 54.917 55.169 -0.252 RESID 47 (A): CB 18.630 18.630 18.037 0.593 RESID 47 (A): H 7.754 7.754 8.220 -0.466 RESID 48 (E): N 124.400 124.400 119.107 5.293 RESID 48 (E): HA 3.823 3.823 3.980 -0.157 RESID 48 (E): C 178.174 178.174 178.709 -0.535 RESID 48 (E): CA 59.909 59.909 58.801 1.108 RESID 48 (E): CB 29.759 29.759 29.549 0.210 RESID 48 (E): H 9.317 9.317 8.429 0.888 RESID 49 (S): N 113.388 113.388 113.909 -0.521 RESID 49 (S): HA 4.100 4.100 4.208 -0.108 RESID 49 (S): C 175.693 175.693 176.987 -1.294 RESID 49 (S): CA 61.233 61.233 60.562 0.671 RESID 49 (S): CB 62.780 62.780 63.302 -0.522 RESID 49 (S): H 8.115 8.115 8.358 -0.243 RESID 50 (D): N 120.047 120.047 118.978 1.069 RESID 50 (D): HA 4.378 4.378 4.548 -0.170 RESID 50 (D): C 177.650 177.650 177.039 0.611 RESID 50 (D): CA 57.214 57.214 54.823 2.391 RESID 50 (D): CB 44.241 44.241 41.726 2.515 RESID 50 (D): H 7.609 7.609 8.333 -0.724 RESID 51 (G): N 102.979 102.979 108.138 -5.159 RESID 51 (G): C 174.977 174.977 175.216 -0.239 RESID 51 (G): CA 46.352 46.352 45.797 0.555 RESID 51 (G): H 7.372 7.372 7.801 -0.429 RESID 52 (R): N 117.579 117.579 118.119 -0.540 RESID 52 (R): HA 4.314 4.314 4.257 0.057 RESID 52 (R): C 175.886 175.886 175.253 0.633 RESID 52 (R): CA 57.894 57.894 55.593 2.301 RESID 52 (R): CB 33.246 33.246 29.942 3.304 RESID 52 (R): H 7.966 7.966 7.881 0.085 RESID 53 (I): N 120.155 120.155 118.289 1.866 RESID 53 (I): HA 4.236 4.236 4.284 -0.048 RESID 53 (I): C 173.773 173.773 173.687 0.086 RESID 53 (I): CA 61.405 61.405 60.254 1.151 RESID 53 (I): CB 39.641 39.641 41.943 -2.302 RESID 53 (I): H 8.225 8.225 7.141 1.084 RESID 54 (H): N 123.751 123.751 122.481 1.270 RESID 54 (H): HA 4.790 4.790 4.852 -0.062 RESID 54 (H): C 173.696 173.696 174.030 -0.334 RESID 54 (H): CA 54.844 54.844 54.116 0.728 RESID 54 (H): CB 33.566 33.566 33.739 -0.173 RESID 54 (H): H 9.061 9.061 8.429 0.632 RESID 55 (K): N 120.590 120.590 120.330 0.260 RESID 55 (K): HA 3.626 3.626 4.256 -0.630 RESID 55 (K): C 176.916 176.916 177.301 -0.385 RESID 55 (K): CA 58.304 58.304 57.747 0.557 RESID 55 (K): CB 32.421 32.421 32.652 -0.231 RESID 55 (K): H 8.670 8.670 8.530 0.140 RESID 56 (G): N 114.645 114.645 111.979 2.666 RESID 56 (G): C 174.438 174.438 174.517 -0.079 RESID 56 (G): CA 44.762 44.762 44.757 0.006 RESID 56 (G): H 9.201 9.201 9.067 0.134 RESID 57 (D): N 121.982 121.982 124.514 -2.532 RESID 57 (D): HA 4.887 4.887 4.552 0.335 RESID 57 (D): C 174.623 174.623 175.272 -0.649 RESID 57 (D): CA 55.836 55.836 55.888 -0.052 RESID 57 (D): CB 41.083 41.083 41.029 0.054 RESID 57 (D): H 8.058 8.058 7.774 0.284 RESID 58 (R): N 123.240 123.240 119.874 3.366 RESID 58 (R): HA 4.615 4.615 5.051 -0.436 RESID 58 (R): C 175.573 175.573 175.582 -0.009 RESID 58 (R): CA 54.521 54.521 54.785 -0.264 RESID 58 (R): CB 33.701 33.701 33.161 0.540 RESID 58 (R): H 9.078 9.078 8.799 0.279 RESID 59 (V): N 126.202 126.202 122.787 3.415 RESID 59 (V): HA 3.863 3.863 4.058 -0.195 RESID 59 (V): C 174.458 174.458 175.398 -0.940 RESID 59 (V): CA 62.203 62.203 62.786 -0.583 RESID 59 (V): CB 30.998 30.998 31.783 -0.785 RESID 59 (V): H 8.897 8.897 8.578 0.319 RESID 60 (L): N 127.163 127.163 128.421 -1.258 RESID 60 (L): HA 4.296 4.296 4.386 -0.090 RESID 60 (L): C 178.289 178.289 176.327 1.962 RESID 60 (L): CA 56.054 56.054 56.038 0.016 RESID 60 (L): CB 42.612 42.612 42.768 -0.156 RESID 60 (L): H 9.213 9.213 8.384 0.829 RESID 61 (A): N 118.886 118.886 117.995 0.891 RESID 61 (A): HA 4.954 4.954 5.125 -0.171 RESID 61 (A): C 175.288 175.288 175.277 0.011 RESID 61 (A): CA 52.279 52.279 50.594 1.685 RESID 61 (A): CB 22.096 22.096 22.474 -0.379 RESID 61 (A): H 7.741 7.741 7.400 0.341 RESID 62 (V): N 119.929 119.929 120.460 -0.531 RESID 62 (V): HA 4.450 4.450 4.241 0.209 RESID 62 (V): C 175.323 175.323 175.917 -0.594 RESID 62 (V): CA 60.418 60.418 60.963 -0.545 RESID 62 (V): CB 34.050 34.050 33.708 0.342 RESID 62 (V): H 8.256 8.256 8.577 -0.321 RESID 63 (N): N 128.933 128.933 127.236 1.697 RESID 63 (N): HA 4.545 4.545 4.462 0.083 RESID 63 (N): C 175.197 175.197 175.227 -0.030 RESID 63 (N): CA 54.168 54.168 54.383 -0.215 RESID 63 (N): CB 36.896 36.896 37.988 -1.092 RESID 63 (N): H 10.392 10.392 9.222 1.170 RESID 64 (G): N 103.413 103.413 102.418 0.995 RESID 64 (G): C 173.872 173.872 174.461 -0.589 RESID 64 (G): CA 45.171 45.171 44.982 0.189 RESID 64 (G): H 9.085 9.085 8.425 0.660 RESID 65 (V): N 123.643 123.643 124.612 -0.969 RESID 65 (V): HA 3.948 3.948 4.039 -0.091 RESID 65 (V): C 175.645 175.645 175.668 -0.023 RESID 65 (V): CA 62.136 62.136 62.085 0.051 RESID 65 (V): CB 31.640 31.640 31.858 -0.218 RESID 65 (V): H 8.028 8.028 7.829 0.199 RESID 66 (S): N 120.923 120.923 124.642 -3.719 RESID 66 (S): HA 4.334 4.334 4.196 0.138 RESID 66 (S): C 176.388 176.388 173.834 2.554 RESID 66 (S): CA 58.342 58.342 59.788 -1.446 RESID 66 (S): CB 63.562 63.562 63.202 0.360 RESID 66 (S): H 8.647 8.647 8.744 -0.097 RESID 67 (L): N 125.116 125.116 126.758 -1.642 RESID 67 (L): HA 4.438 4.438 4.616 -0.178 RESID 67 (L): C 176.462 176.462 176.277 0.185 RESID 67 (L): CA 53.732 53.732 54.339 -0.607 RESID 67 (L): CB 40.890 40.890 42.920 -2.030 RESID 67 (L): H 8.292 8.292 8.927 -0.635 RESID 68 (E): N 123.552 123.552 119.540 4.012 RESID 68 (E): HA 4.035 4.035 4.007 0.028 RESID 68 (E): C 177.767 177.767 176.955 0.812 RESID 68 (E): CA 58.571 58.571 58.165 0.406 RESID 68 (E): CB 29.052 29.052 29.334 -0.282 RESID 68 (E): H 8.305 8.305 7.700 0.605 RESID 69 (G): N 115.496 115.496 112.732 2.764 RESID 69 (G): C 173.618 173.618 174.177 -0.559 RESID 69 (G): CA 45.396 45.396 44.801 0.595 RESID 69 (G): H 8.977 8.977 8.427 0.550 RESID 70 (A): N 121.999 121.999 124.060 -2.061 RESID 70 (A): HA 4.502 4.502 4.647 -0.145 RESID 70 (A): C 179.820 179.820 176.187 3.633 RESID 70 (A): CA 52.415 52.415 51.480 0.935 RESID 70 (A): CB 19.638 19.638 19.761 -0.123 RESID 70 (A): H 7.807 7.807 8.124 -0.317 RESID 71 (T): N 111.294 111.294 111.575 -0.281 RESID 71 (T): HA 4.515 4.515 4.422 0.093 RESID 71 (T): C 174.717 174.717 176.398 -1.681 RESID 71 (T): CA 60.692 60.692 60.725 -0.033 RESID 71 (T): CB 71.274 71.274 70.578 0.696 RESID 71 (T): H 8.222 8.222 7.954 0.268 RESID 72 (H): N 121.871 121.871 119.807 2.064 RESID 72 (H): HA 3.860 3.860 4.237 -0.377 RESID 72 (H): C 176.702 176.702 177.738 -1.036 RESID 72 (H): CA 61.983 61.983 61.011 0.973 RESID 72 (H): CB 30.047 30.047 29.266 0.781 RESID 72 (H): H 9.217 9.217 9.151 0.066 RESID 73 (K): N 116.941 116.941 119.280 -2.339 RESID 73 (K): HA 3.824 3.824 4.011 -0.187 RESID 73 (K): C 178.288 178.288 179.278 -0.990 RESID 73 (K): CA 59.350 59.350 59.732 -0.382 RESID 73 (K): CB 32.811 32.811 32.121 0.690 RESID 73 (K): H 8.429 8.429 8.409 0.020 RESID 74 (Q): N 116.915 116.915 118.079 -1.164 RESID 74 (Q): HA 3.869 3.869 4.039 -0.170 RESID 74 (Q): C 179.732 179.732 178.516 1.216 RESID 74 (Q): CA 58.599 58.599 58.599 0.000 RESID 74 (Q): CB 28.351 28.351 28.204 0.147 RESID 74 (Q): H 7.660 7.660 7.861 -0.201 RESID 75 (A): N 122.673 122.673 122.690 -0.017 RESID 75 (A): HA 3.788 3.788 4.011 -0.224 RESID 75 (A): C 179.078 179.078 179.711 -0.633 RESID 75 (A): CA 55.566 55.566 55.363 0.203 RESID 75 (A): CB 18.851 18.851 18.235 0.616 RESID 75 (A): H 8.379 8.379 8.429 -0.050 RESID 76 (V): N 112.831 112.831 114.809 -1.978 RESID 76 (V): HA 3.505 3.505 3.818 -0.313 RESID 76 (V): CA 65.895 65.895 65.388 0.507 RESID 76 (V): CB 30.691 30.691 31.062 -0.371 RESID 76 (V): H 8.239 8.239 7.816 0.423 RESID 77 (C): C 177.150 177.150 177.011 0.139 RESID 77 (C): CA 60.391 60.391 62.874 -2.483 RESID 77 (C): CB 35.782 35.782 25.476 10.306 RESID 78 (T): N 117.507 117.507 116.830 0.677 RESID 78 (T): HA 3.858 3.858 4.070 -0.212 RESID 78 (T): C 176.460 176.460 175.802 0.658 RESID 78 (T): CA 67.123 67.123 66.369 0.754 RESID 78 (T): CB 68.123 68.123 68.752 -0.629 RESID 78 (T): H 8.015 8.015 8.188 -0.173 RESID 79 (L): N 119.666 119.666 119.426 0.240 RESID 79 (L): HA 3.750 3.750 4.045 -0.295 RESID 79 (L): CA 58.190 58.190 57.157 1.033 RESID 79 (L): CB 42.072 42.072 41.991 0.081 RESID 79 (L): H 7.984 7.984 7.601 0.383 RESID 80 (R): HA 4.197 4.197 4.109 0.088 RESID 80 (R): C 177.750 177.750 178.340 -0.590 RESID 80 (R): CA 58.307 58.307 57.824 0.483 RESID 80 (R): CB 30.092 30.092 30.636 -0.544 RESID 81 (N): N 119.843 119.843 120.017 -0.174 RESID 81 (N): HA 4.984 4.984 4.717 0.267 RESID 81 (N): C 174.819 174.819 174.917 -0.098 RESID 81 (N): CA 53.113 53.113 53.528 -0.415 RESID 81 (N): CB 37.668 37.668 37.065 0.603 RESID 81 (N): H 7.648 7.648 8.153 -0.505 RESID 82 (T): N 109.907 109.907 111.422 -1.515 RESID 82 (T): HA 4.447 4.447 4.774 -0.327 RESID 82 (T): C 175.114 175.114 174.447 0.667 RESID 82 (T): CA 59.944 59.944 60.390 -0.446 RESID 82 (T): CB 72.611 72.611 71.958 0.653 RESID 82 (T): H 7.668 7.668 7.830 -0.162 RESID 83 (G): N 109.505 109.505 106.836 2.669 RESID 83 (G): C 173.467 173.467 174.923 -1.456 RESID 83 (G): CA 44.092 44.092 44.132 -0.040 RESID 83 (G): H 8.421 8.421 8.461 -0.040 RESID 84 (Q): N 117.276 117.276 118.811 -1.535 RESID 84 (Q): HA 3.963 3.963 4.260 -0.297 RESID 84 (Q): C 175.254 175.254 176.474 -1.220 RESID 84 (Q): CA 58.443 58.443 58.399 0.044 RESID 84 (Q): CB 28.973 28.973 29.079 -0.106 RESID 84 (Q): H 8.224 8.224 8.466 -0.242 RESID 85 (V): N 116.186 116.186 115.523 0.663 RESID 85 (V): HA 4.654 4.654 4.242 0.412 RESID 85 (V): C 175.879 175.879 174.928 0.951 RESID 85 (V): CA 61.298 61.298 61.631 -0.333 RESID 85 (V): CB 33.130 33.130 33.437 -0.307 RESID 85 (V): H 7.699 7.699 7.658 0.041 RESID 86 (V): N 128.499 128.499 122.966 5.533 RESID 86 (V): HA 4.447 4.447 4.309 0.138 RESID 86 (V): C 173.365 173.365 174.509 -1.144 RESID 86 (V): CA 60.965 60.965 61.125 -0.160 RESID 86 (V): CB 34.987 34.987 33.489 1.498 RESID 86 (V): H 9.043 9.043 9.109 -0.066 RESID 87 (H): N 126.357 126.357 127.968 -1.611 RESID 87 (H): HA 4.996 4.996 5.506 -0.510 RESID 87 (H): C 174.387 174.387 173.805 0.582 RESID 87 (H): CA 55.802 55.802 54.499 1.302 RESID 87 (H): CB 31.179 31.179 32.169 -0.990 RESID 87 (H): H 8.855 8.855 8.805 0.050 RESID 88 (L): N 126.780 126.780 123.315 3.465 RESID 88 (L): HA 4.960 4.960 4.706 0.254 RESID 88 (L): C 173.365 173.365 173.926 -0.561 RESID 88 (L): CA 53.494 53.494 53.573 -0.079 RESID 88 (L): CB 45.187 45.187 44.561 0.626 RESID 88 (L): H 9.016 9.016 8.015 1.001 RESID 89 (L): N 124.435 124.435 122.153 2.282 RESID 89 (L): HA 4.721 4.721 4.761 -0.040 RESID 89 (L): C 175.213 175.213 176.728 -1.515 RESID 89 (L): CA 53.661 53.661 54.178 -0.517 RESID 89 (L): CB 45.391 45.391 41.372 4.019 RESID 89 (L): H 7.965 7.965 8.070 -0.105 RESID 90 (L): N 127.444 127.444 118.016 9.428 RESID 90 (L): HA 5.283 5.283 5.295 -0.012 RESID 90 (L): C 173.560 173.560 174.792 -1.232 RESID 90 (L): CA 54.088 54.088 52.245 1.843 RESID 90 (L): CB 45.956 45.956 45.618 0.338 RESID 90 (L): H 8.909 8.909 8.877 0.032 RESID 91 (E): N 118.954 118.954 119.656 -0.702 RESID 91 (E): HA 5.062 5.062 5.038 0.024 RESID 91 (E): C 176.652 176.652 175.909 0.743 RESID 91 (E): CA 53.787 53.787 54.120 -0.333 RESID 91 (E): CB 33.846 33.846 33.909 -0.063 RESID 91 (E): H 8.813 8.813 8.968 -0.155 RESID 92 (K): N 129.055 129.055 126.199 2.856 RESID 92 (K): HA 4.387 4.387 4.303 0.084 RESID 92 (K): C 178.000 178.000 177.537 0.463 RESID 92 (K): CA 56.262 56.262 56.893 -0.631 RESID 92 (K): CB 32.071 32.071 32.650 -0.579 RESID 92 (K): H 9.362 9.362 8.861 0.501 RESID 93 (G): N 117.893 117.893 110.561 7.332 RESID 93 (G): C 173.147 173.147 172.933 0.214 RESID 93 (G): CA 45.173 45.173 43.620 1.553 RESID 93 (G): H 9.698 9.698 8.344 1.354 RESID 94 (Q): N 116.797 116.797 118.846 -2.049 RESID 94 (Q): HA 4.262 4.262 4.391 -0.129 RESID 94 (Q): C 175.942 175.942 175.903 0.039 RESID 94 (Q): CA 55.514 55.514 55.518 -0.004 RESID 94 (Q): CB 29.688 29.688 29.893 -0.205 RESID 94 (Q): H 8.252 8.252 8.517 -0.265 RESID 95 (S): N 118.117 118.117 121.517 -3.400 RESID 95 (S): HA 4.658 4.658 4.333 0.325 RESID 95 (S): CA 56.588 56.588 57.569 -0.981 RESID 95 (S): CB 63.194 63.194 62.802 0.392 RESID 95 (S): H 8.377 8.377 8.531 -0.154 RESID 96 (P): HA 4.477 4.477 4.542 -0.065 RESID 96 (P): C 176.291 176.291 176.038 0.253 RESID 96 (P): CA 63.511 63.511 63.013 0.498 RESID 96 (P): CB 31.953 31.953 32.375 -0.422 N HA C CA CB H RESID 3 (K): 5.481 -0.047 ----- -0.040 -0.720 0.856 RESID 4 (P): ----- -0.223 0.363 0.465 0.674 ----- RESID 5 (G): 0.168 ----- 0.121 0.293 ----- 0.749 RESID 6 (D): 0.219 -0.048 -0.089 0.737 -0.418 0.506 RESID 7 (I): -2.025 0.274 0.929 -0.989 -1.037 0.016 RESID 8 (F): 1.835 0.055 -1.891 -0.218 0.415 0.412 RESID 9 (E): -1.057 0.205 0.479 -0.226 2.117 0.040 RESID 10 (V): 3.747 -0.314 -0.766 1.507 0.855 0.880 RESID 11 (E): 5.496 -0.324 -0.312 0.246 -0.472 -0.558 RESID 12 (L): 2.677 -0.094 -1.611 -0.469 -0.494 0.102 RESID 13 (A): 1.160 0.653 0.269 -1.908 -0.191 -0.059 RESID 14 (K): -1.504 -0.324 -0.130 -0.208 1.389 0.364 RESID 15 (N): 1.772 0.446 ----- -0.736 2.296 -0.140 RESID 16 (D): ----- 0.011 -0.515 0.318 -0.801 ----- RESID 17 (N): -0.062 -0.024 0.190 -0.784 0.205 0.047 RESID 18 (S): -3.287 0.328 ----- -1.626 1.035 0.453 RESID 19 (L): ----- -0.562 -0.328 1.219 0.413 ----- RESID 20 (G): -0.518 ----- 3.071 2.131 ----- 0.526 RESID 21 (I): -3.602 -0.124 0.165 1.034 2.619 0.121 RESID 22 (C): 3.725 ----- 3.102 -4.151 6.598 0.036 RESID 23 (V): -0.410 0.141 0.172 -0.404 -0.248 -0.550 RESID 24 (T): 1.698 0.838 -1.372 0.035 0.650 1.235 RESID 25 (G): 1.846 ----- 0.605 -0.386 ----- -0.077 RESID 26 (G): -1.143 ----- 1.036 -1.781 ----- -0.180 RESID 27 (V): -7.292 0.151 -1.082 1.476 0.774 0.092 RESID 28 (N): 3.677 0.313 -0.149 -0.955 0.410 0.755 RESID 29 (T): 1.832 0.451 ----- -0.303 1.467 0.199 RESID 30 (S): -1.241 0.492 0.285 -2.067 0.929 -0.142 RESID 31 (V): 2.307 0.407 0.344 0.184 0.278 0.196 RESID 32 (R): -1.379 0.065 ----- -0.509 -0.121 0.186 RESID 33 (H): ----- 0.089 -0.723 0.729 -1.835 ----- RESID 34 (G): 2.810 ----- 0.532 1.482 ----- 0.499 RESID 35 (G): -2.691 ----- -3.999 1.012 ----- -0.008 RESID 36 (I): -1.261 0.122 -0.854 -3.367 -1.457 0.599 RESID 37 (Y): -4.235 0.288 0.383 -0.026 1.266 -0.019 RESID 38 (V): -1.921 -0.560 -0.349 2.124 0.780 0.153 RESID 39 (K): 5.913 0.032 -0.907 -0.220 2.037 1.525 RESID 40 (A): -2.576 -0.118 -0.299 -0.170 1.053 0.324 RESID 41 (V): -0.707 -0.009 0.070 -0.287 -1.973 0.368 RESID 42 (I): 3.226 -0.466 ----- 1.269 1.223 -0.746 RESID 43 (P): ----- -0.097 0.438 1.563 -1.039 ----- RESID 44 (Q): 0.902 -0.080 0.460 0.990 -1.715 0.023 RESID 45 (G): 1.645 ----- 0.520 1.084 ----- 0.590 RESID 46 (A): -2.354 0.025 1.730 -0.512 0.009 0.097 RESID 47 (A): -2.599 0.208 1.014 -0.252 0.593 -0.466 RESID 48 (E): 5.293 -0.157 -0.535 1.108 0.210 0.888 RESID 49 (S): -0.521 -0.108 -1.294 0.671 -0.522 -0.243 RESID 50 (D): 1.069 -0.170 0.611 2.391 2.515 -0.724 RESID 51 (G): -5.159 ----- -0.239 0.555 ----- -0.429 RESID 52 (R): -0.540 0.057 0.633 2.301 3.304 0.085 RESID 53 (I): 1.866 -0.048 0.086 1.151 -2.302 1.084 RESID 54 (H): 1.270 -0.062 -0.334 0.728 -0.173 0.632 RESID 55 (K): 0.260 -0.630 -0.385 0.557 -0.231 0.140 RESID 56 (G): 2.666 ----- -0.079 0.006 ----- 0.134 RESID 57 (D): -2.532 0.335 -0.649 -0.052 0.054 0.284 RESID 58 (R): 3.366 -0.436 -0.009 -0.264 0.540 0.279 RESID 59 (V): 3.415 -0.195 -0.940 -0.583 -0.785 0.319 RESID 60 (L): -1.258 -0.090 1.962 0.016 -0.156 0.829 RESID 61 (A): 0.891 -0.171 0.011 1.685 -0.379 0.341 RESID 62 (V): -0.531 0.209 -0.594 -0.545 0.342 -0.321 RESID 63 (N): 1.697 0.083 -0.030 -0.215 -1.092 1.170 RESID 64 (G): 0.995 ----- -0.589 0.189 ----- 0.660 RESID 65 (V): -0.969 -0.091 -0.023 0.051 -0.218 0.199 RESID 66 (S): -3.719 0.138 2.554 -1.446 0.360 -0.097 RESID 67 (L): -1.642 -0.178 0.185 -0.607 -2.030 -0.635 RESID 68 (E): 4.012 0.028 0.812 0.406 -0.282 0.605 RESID 69 (G): 2.764 ----- -0.559 0.595 ----- 0.550 RESID 70 (A): -2.061 -0.145 3.633 0.935 -0.123 -0.317 RESID 71 (T): -0.281 0.093 -1.681 -0.033 0.696 0.268 RESID 72 (H): 2.064 -0.377 -1.036 0.973 0.781 0.066 RESID 73 (K): -2.339 -0.187 -0.990 -0.382 0.690 0.020 RESID 74 (Q): -1.164 -0.170 1.216 0.000 0.147 -0.201 RESID 75 (A): -0.017 -0.224 -0.633 0.203 0.616 -0.050 RESID 76 (V): -1.978 -0.313 ----- 0.507 -0.371 0.423 RESID 77 (C): ----- ----- 0.139 -2.483 10.306 ----- RESID 78 (T): 0.677 -0.212 0.658 0.754 -0.629 -0.173 RESID 79 (L): 0.240 -0.295 ----- 1.033 0.081 0.383 RESID 80 (R): ----- 0.088 -0.590 0.483 -0.544 ----- RESID 81 (N): -0.174 0.267 -0.098 -0.415 0.603 -0.505 RESID 82 (T): -1.515 -0.327 0.667 -0.446 0.653 -0.162 RESID 83 (G): 2.669 ----- -1.456 -0.040 ----- -0.040 RESID 84 (Q): -1.535 -0.297 -1.220 0.044 -0.106 -0.242 RESID 85 (V): 0.663 0.412 0.951 -0.333 -0.307 0.041 RESID 86 (V): 5.533 0.138 -1.144 -0.160 1.498 -0.066 RESID 87 (H): -1.611 -0.510 0.582 1.302 -0.990 0.050 RESID 88 (L): 3.465 0.254 -0.561 -0.079 0.626 1.001 RESID 89 (L): 2.282 -0.040 -1.515 -0.517 4.019 -0.105 RESID 90 (L): 9.428 -0.012 -1.232 1.843 0.338 0.032 RESID 91 (E): -0.702 0.024 0.743 -0.333 -0.063 -0.155 RESID 92 (K): 2.856 0.084 0.463 -0.631 -0.579 0.501 RESID 93 (G): 7.332 ----- 0.214 1.553 ----- 1.354 RESID 94 (Q): -2.049 -0.129 0.039 -0.004 -0.205 -0.265 RESID 95 (S): -3.400 0.325 ----- -0.981 0.392 -0.154 RESID 96 (P): ----- -0.065 0.253 0.498 -0.422 ----- DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 86 Average Difference: -0.481 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 106 Average Difference: -0.051 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 86 Average Difference: 0.009 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 95 Average Difference: -0.103 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.764 ppm Count: 82 Average Difference: -0.405 +/- 1.728 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 86 Average Difference: -0.191 +/- 0.468 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.566 -0.092 RESID 2 (P): C 175.857 175.857 175.754 0.103 RESID 2 (P): CA 62.843 62.843 62.411 0.432 RESID 2 (P): CB 32.268 32.268 32.857 -0.589 RESID 3 (K): N 124.698 124.698 121.054 3.644 RESID 3 (K): HA 4.590 4.590 4.617 -0.027 RESID 3 (K): CA 53.618 53.618 53.753 -0.135 RESID 3 (K): CB 31.556 31.556 32.774 -1.218 RESID 3 (K): H 8.952 8.952 8.317 0.635 RESID 4 (P): HA 3.944 3.944 4.194 -0.250 RESID 4 (P): C 177.504 177.504 177.283 0.221 RESID 4 (P): CA 64.544 64.544 64.084 0.460 RESID 4 (P): CB 31.770 31.770 31.154 0.617 RESID 5 (G): N 113.728 113.728 114.015 -0.287 RESID 5 (G): C 174.146 174.146 174.036 0.110 RESID 5 (G): CA 45.033 45.033 44.809 0.224 RESID 5 (G): H 9.011 9.011 8.357 0.654 RESID 6 (D): N 121.776 121.776 121.528 0.248 RESID 6 (D): HA 4.670 4.670 4.796 -0.126 RESID 6 (D): C 175.673 175.673 175.470 0.203 RESID 6 (D): CA 54.918 54.918 53.688 1.230 RESID 6 (D): CB 41.446 41.446 42.203 -0.757 RESID 6 (D): H 8.468 8.468 8.058 0.410 RESID 7 (I): N 121.570 121.570 123.053 -1.483 RESID 7 (I): HA 5.331 5.331 5.205 0.126 RESID 7 (I): C 176.824 176.824 175.972 0.852 RESID 7 (I): CA 59.601 59.601 60.228 -0.627 RESID 7 (I): CB 38.254 38.254 39.620 -1.367 RESID 7 (I): H 8.362 8.362 8.338 0.024 RESID 8 (F): N 125.816 125.816 124.485 1.331 RESID 8 (F): HA 5.072 5.072 5.109 -0.037 RESID 8 (F): C 171.149 171.149 173.094 -1.945 RESID 8 (F): CA 55.529 55.529 55.363 0.166 RESID 8 (F): CB 41.312 41.312 41.081 0.231 RESID 8 (F): H 9.476 9.476 8.937 0.539 RESID 9 (E): N 118.961 118.961 120.570 -1.609 RESID 9 (E): HA 5.213 5.213 4.339 0.874 RESID 9 (E): C 175.995 175.995 175.770 0.225 RESID 9 (E): CA 53.989 53.989 55.113 -1.124 RESID 9 (E): CB 33.428 33.428 31.972 1.456 RESID 9 (E): H 8.490 8.490 8.488 0.002 RESID 10 (V): N 119.964 119.964 117.771 2.193 RESID 10 (V): HA 4.137 4.137 4.538 -0.401 RESID 10 (V): C 173.221 173.221 173.839 -0.618 RESID 10 (V): CA 61.091 61.091 59.645 1.446 RESID 10 (V): CB 36.766 36.766 35.889 0.877 RESID 10 (V): H 8.577 8.577 7.811 0.766 RESID 11 (E): N 126.219 126.219 122.072 4.147 RESID 11 (E): HA 4.955 4.955 5.073 -0.118 RESID 11 (E): C 174.538 174.538 175.577 -1.039 RESID 11 (E): CA 54.862 54.862 54.927 -0.065 RESID 11 (E): CB 30.836 30.836 30.563 0.273 RESID 11 (E): H 7.794 7.794 8.343 -0.549 RESID 12 (L): N 126.212 126.212 126.438 -0.226 RESID 12 (L): HA 4.646 4.646 4.740 -0.094 RESID 12 (L): C 173.916 173.916 175.481 -1.565 RESID 12 (L): CA 53.137 53.137 53.681 -0.544 RESID 12 (L): CB 46.126 46.126 46.454 -0.328 RESID 12 (L): H 8.848 8.848 9.025 -0.177 RESID 13 (A): N 126.357 126.357 126.172 0.185 RESID 13 (A): HA 5.095 5.095 4.464 0.631 RESID 13 (A): C 177.352 177.352 176.971 0.381 RESID 13 (A): CA 49.920 49.920 51.611 -1.692 RESID 13 (A): CB 19.377 19.377 19.970 -0.593 RESID 13 (A): H 8.494 8.494 8.601 -0.107 RESID 14 (K): N 120.000 120.000 119.537 0.463 RESID 14 (K): HA 3.752 3.752 4.088 -0.336 RESID 14 (K): C 176.313 176.313 176.348 -0.035 RESID 14 (K): CA 57.762 57.762 58.051 -0.289 RESID 14 (K): CB 34.469 34.469 33.170 1.299 RESID 14 (K): H 8.496 8.496 8.080 0.416 RESID 15 (N): N 117.473 117.473 115.763 1.710 RESID 15 (N): HA 4.917 4.917 4.463 0.454 RESID 15 (N): CA 52.487 52.487 53.517 -1.030 RESID 15 (N): CB 40.684 40.684 38.643 2.041 RESID 15 (N): H 8.079 8.079 8.132 -0.053 RESID 16 (D): HA 4.259 4.259 4.284 -0.025 RESID 16 (D): C 175.515 175.515 175.593 -0.078 RESID 16 (D): CA 55.520 55.520 55.619 -0.099 RESID 16 (D): CB 39.303 39.303 39.986 -0.683 RESID 17 (N): N 110.160 110.160 111.111 -0.951 RESID 17 (N): HA 4.232 4.232 4.222 0.010 RESID 17 (N): C 174.550 174.550 174.221 0.329 RESID 17 (N): CA 54.349 54.349 55.217 -0.868 RESID 17 (N): CB 38.455 38.455 37.978 0.477 RESID 17 (N): H 8.959 8.959 8.704 0.255 RESID 18 (S): N 112.013 112.013 115.214 -3.201 RESID 18 (S): HA 4.976 4.976 4.608 0.368 RESID 18 (S): CA 56.519 56.519 58.191 -1.672 RESID 18 (S): CB 65.053 65.053 64.141 0.912 RESID 18 (S): H 7.892 7.892 7.507 0.385 RESID 19 (L): HA 4.256 4.256 4.807 -0.551 RESID 19 (L): C 176.996 176.996 177.031 -0.035 RESID 19 (L): CA 55.945 55.945 54.585 1.360 RESID 19 (L): CB 43.178 43.178 42.917 0.261 RESID 20 (G): N 105.651 105.651 105.388 0.263 RESID 20 (G): C 176.218 176.218 173.547 2.671 RESID 20 (G): CA 46.868 46.868 44.926 1.942 RESID 20 (G): H 8.804 8.804 8.267 0.537 RESID 21 (I): N 115.348 115.348 119.838 -4.490 RESID 21 (I): HA 4.842 4.842 4.304 0.538 RESID 21 (I): C 175.987 175.987 175.644 0.343 RESID 21 (I): CA 59.795 59.795 58.847 0.948 RESID 21 (I): CB 42.334 42.334 38.722 3.612 RESID 21 (I): H 7.775 7.775 7.703 0.072 RESID 22 (C): N 123.503 123.503 119.334 4.169 RESID 22 (C): C 176.187 176.187 173.142 3.045 RESID 22 (C): CA 53.779 53.779 58.197 -4.418 RESID 22 (C): CB 36.527 36.527 30.560 5.967 RESID 22 (C): H 8.533 8.533 8.232 0.301 RESID 23 (V): N 114.882 114.882 115.315 -0.433 RESID 23 (V): HA 5.448 5.448 5.132 0.316 RESID 23 (V): C 174.219 174.219 174.151 0.068 RESID 23 (V): CA 59.422 59.422 60.152 -0.730 RESID 23 (V): CB 35.094 35.094 35.102 -0.008 RESID 23 (V): H 7.720 7.720 8.176 -0.456 RESID 24 (T): N 115.462 115.462 114.667 0.795 RESID 24 (T): HA 4.691 4.691 4.455 0.236 RESID 24 (T): C 171.649 171.649 173.293 -1.644 RESID 24 (T): CA 59.560 59.560 60.236 -0.676 RESID 24 (T): CB 70.573 70.573 71.082 -0.509 RESID 24 (T): H 9.175 9.175 8.365 0.810 RESID 25 (G): N 111.734 111.734 112.471 -0.737 RESID 25 (G): C 174.216 174.216 174.318 -0.102 RESID 25 (G): CA 44.664 44.664 44.940 -0.276 RESID 25 (G): H 8.323 8.323 8.588 -0.265 RESID 26 (G): N 107.524 107.524 110.227 -2.703 RESID 26 (G): C 176.306 176.306 175.058 1.248 RESID 26 (G): CA 43.770 43.770 45.707 -1.937 RESID 26 (G): H 7.541 7.541 8.135 -0.594 RESID 27 (V): N 116.903 116.903 123.110 -6.207 RESID 27 (V): HA 4.128 4.128 3.984 0.144 RESID 27 (V): C 175.716 175.716 176.171 -0.455 RESID 27 (V): CA 63.894 63.894 62.990 0.904 RESID 27 (V): CB 31.963 31.963 31.168 0.795 RESID 27 (V): H 8.055 8.055 7.828 0.227 RESID 28 (N): N 117.840 117.840 113.246 4.594 RESID 28 (N): HA 4.803 4.803 4.446 0.357 RESID 28 (N): C 174.846 174.846 174.831 0.015 RESID 28 (N): CA 53.480 53.480 53.836 -0.356 RESID 28 (N): CB 37.754 37.754 37.708 0.046 RESID 28 (N): H 8.779 8.779 8.337 0.442 RESID 29 (T): N 111.408 111.408 111.467 -0.059 RESID 29 (T): HA 4.690 4.690 4.234 0.456 RESID 29 (T): CA 61.624 61.624 62.078 -0.454 RESID 29 (T): CB 70.939 70.939 69.045 1.894 RESID 29 (T): H 7.857 7.857 7.521 0.336 RESID 30 (S): N 113.816 113.816 114.361 -0.545 RESID 30 (S): HA 4.537 4.537 4.025 0.512 RESID 30 (S): C 174.867 174.867 174.804 0.063 RESID 30 (S): CA 58.369 58.369 60.215 -1.846 RESID 30 (S): CB 63.547 63.547 62.660 0.887 RESID 30 (S): H 8.438 8.438 8.541 -0.103 RESID 31 (V): N 118.013 118.013 116.944 1.069 RESID 31 (V): HA 4.098 4.098 3.666 0.432 RESID 31 (V): C 176.528 176.528 176.987 -0.459 RESID 31 (V): CA 62.070 62.070 62.547 -0.478 RESID 31 (V): CB 32.507 32.507 32.102 0.405 RESID 31 (V): H 7.567 7.567 7.398 0.169 RESID 32 (R): N 124.719 124.719 125.524 -0.805 RESID 32 (R): HA 4.007 4.007 3.936 0.071 RESID 32 (R): CA 58.009 58.009 58.824 -0.815 RESID 32 (R): CB 29.571 29.571 29.369 0.202 RESID 32 (R): H 8.501 8.501 8.560 -0.059 RESID 33 (H): HA 4.577 4.577 4.482 0.095 RESID 33 (H): C 175.064 175.064 175.509 -0.445 RESID 33 (H): CA 56.814 56.814 55.828 0.986 RESID 33 (H): CB 29.091 29.091 30.965 -1.874 RESID 34 (G): N 109.357 109.357 108.136 1.221 RESID 34 (G): C 174.616 174.616 172.663 1.953 RESID 34 (G): CA 46.594 46.594 45.212 1.382 RESID 34 (G): H 8.469 8.469 7.533 0.936 RESID 35 (G): N 104.989 104.989 105.972 -0.983 RESID 35 (G): C 170.518 170.518 173.264 -2.746 RESID 35 (G): CA 44.641 44.641 43.623 1.018 RESID 35 (G): H 7.787 7.787 7.525 0.262 RESID 36 (I): N 119.808 119.808 121.732 -1.924 RESID 36 (I): HA 4.746 4.746 4.749 -0.003 RESID 36 (I): C 174.616 174.616 175.103 -0.487 RESID 36 (I): CA 56.955 56.955 60.167 -3.212 RESID 36 (I): CB 35.618 35.618 37.162 -1.544 RESID 36 (I): H 8.362 8.362 8.305 0.057 RESID 37 (Y): N 123.168 123.168 127.822 -4.654 RESID 37 (Y): HA 5.268 5.268 5.029 0.239 RESID 37 (Y): C 176.069 176.069 175.801 0.268 RESID 37 (Y): CA 55.959 55.959 55.519 0.440 RESID 37 (Y): CB 42.436 42.436 41.329 1.107 RESID 37 (Y): H 8.904 8.904 9.195 -0.291 RESID 38 (V): N 120.273 120.273 122.399 -2.126 RESID 38 (V): HA 3.799 3.799 4.182 -0.383 RESID 38 (V): C 175.886 175.886 176.354 -0.468 RESID 38 (V): CA 64.084 64.084 62.543 1.541 RESID 38 (V): CB 31.444 31.444 30.625 0.819 RESID 38 (V): H 9.230 9.230 8.683 0.547 RESID 39 (K): N 133.619 133.619 129.357 4.262 RESID 39 (K): HA 4.389 4.389 4.179 0.210 RESID 39 (K): C 174.763 174.763 174.956 -0.193 RESID 39 (K): CA 56.536 56.536 56.871 -0.335 RESID 39 (K): CB 34.539 34.539 33.084 1.455 RESID 39 (K): H 9.584 9.584 8.146 1.438 RESID 40 (A): N 117.459 117.459 117.989 -0.530 RESID 40 (A): HA 4.504 4.504 4.604 -0.100 RESID 40 (A): C 174.686 174.686 174.714 -0.028 RESID 40 (A): CA 51.897 51.897 51.989 -0.092 RESID 40 (A): CB 22.245 22.245 21.177 1.068 RESID 40 (A): H 7.584 7.584 7.119 0.465 RESID 41 (V): N 120.599 120.599 121.340 -0.741 RESID 41 (V): HA 4.379 4.379 4.433 -0.054 RESID 41 (V): C 175.714 175.714 175.953 -0.239 RESID 41 (V): CA 61.149 61.149 60.833 0.316 RESID 41 (V): CB 32.506 32.506 34.386 -1.880 RESID 41 (V): H 8.747 8.747 8.390 0.357 RESID 42 (I): N 127.775 127.775 123.617 4.158 RESID 42 (I): HA 4.127 4.127 4.529 -0.402 RESID 42 (I): CA 58.826 58.826 57.282 1.544 RESID 42 (I): CB 38.216 38.216 37.068 1.148 RESID 42 (I): H 7.827 7.827 8.297 -0.470 RESID 43 (P): HA 4.475 4.475 4.629 -0.154 RESID 43 (P): C 177.234 177.234 176.683 0.551 RESID 43 (P): CA 64.177 64.177 62.733 1.444 RESID 43 (P): CB 31.801 31.801 32.968 -1.167 RESID 44 (Q): N 116.932 116.932 114.943 1.989 RESID 44 (Q): HA 3.848 3.848 3.935 -0.087 RESID 44 (Q): C 175.628 175.628 175.503 0.125 RESID 44 (Q): CA 58.141 58.141 57.434 0.707 RESID 44 (Q): CB 26.441 26.441 27.614 -1.173 RESID 44 (Q): H 9.388 9.388 9.319 0.069 RESID 45 (G): N 106.131 106.131 104.442 1.689 RESID 45 (G): C 174.404 174.404 173.961 0.443 RESID 45 (G): CA 44.658 44.658 43.730 0.928 RESID 45 (G): H 7.875 7.875 7.298 0.577 RESID 46 (A): N 121.011 121.011 123.455 -2.444 RESID 46 (A): HA 4.051 4.051 4.054 -0.003 RESID 46 (A): C 180.673 180.673 178.922 1.751 RESID 46 (A): CA 55.045 55.045 55.569 -0.524 RESID 46 (A): CB 18.508 18.508 18.553 -0.045 RESID 46 (A): H 9.017 9.017 8.970 0.047 RESID 47 (A): N 118.848 118.848 121.427 -2.579 RESID 47 (A): HA 4.068 4.068 3.902 0.166 RESID 47 (A): C 180.699 180.699 179.634 1.065 RESID 47 (A): CA 54.917 54.917 55.209 -0.292 RESID 47 (A): CB 18.630 18.630 17.987 0.643 RESID 47 (A): H 7.754 7.754 8.226 -0.472 RESID 48 (E): N 124.400 124.400 119.195 5.205 RESID 48 (E): HA 3.823 3.823 4.020 -0.197 RESID 48 (E): C 178.174 178.174 178.857 -0.683 RESID 48 (E): CA 59.909 59.909 58.883 1.026 RESID 48 (E): CB 29.759 29.759 29.590 0.169 RESID 48 (E): H 9.317 9.317 8.632 0.685 RESID 49 (S): N 113.388 113.388 114.130 -0.742 RESID 49 (S): HA 4.100 4.100 4.222 -0.122 RESID 49 (S): C 175.693 175.693 176.432 -0.739 RESID 49 (S): CA 61.233 61.233 61.362 -0.129 RESID 49 (S): CB 62.780 62.780 63.202 -0.422 RESID 49 (S): H 8.115 8.115 8.384 -0.269 RESID 50 (D): N 120.047 120.047 119.160 0.887 RESID 50 (D): HA 4.378 4.378 4.611 -0.233 RESID 50 (D): C 177.650 177.650 176.887 0.763 RESID 50 (D): CA 57.214 57.214 54.029 3.185 RESID 50 (D): CB 44.241 44.241 41.977 2.264 RESID 50 (D): H 7.609 7.609 8.134 -0.525 RESID 51 (G): N 102.979 102.979 107.263 -4.284 RESID 51 (G): C 174.977 174.977 175.453 -0.476 RESID 51 (G): CA 46.352 46.352 45.737 0.615 RESID 51 (G): H 7.372 7.372 7.774 -0.402 RESID 52 (R): N 117.579 117.579 118.684 -1.105 RESID 52 (R): HA 4.314 4.314 4.613 -0.299 RESID 52 (R): C 175.886 175.886 175.915 -0.029 RESID 52 (R): CA 57.894 57.894 55.707 2.187 RESID 52 (R): CB 33.246 33.246 30.655 2.591 RESID 52 (R): H 7.966 7.966 8.057 -0.091 RESID 53 (I): N 120.155 120.155 117.721 2.434 RESID 53 (I): HA 4.236 4.236 4.329 -0.093 RESID 53 (I): C 173.773 173.773 173.725 0.048 RESID 53 (I): CA 61.405 61.405 60.498 0.907 RESID 53 (I): CB 39.641 39.641 41.392 -1.751 RESID 53 (I): H 8.225 8.225 7.688 0.537 RESID 54 (H): N 123.751 123.751 120.444 3.307 RESID 54 (H): HA 4.790 4.790 4.843 -0.053 RESID 54 (H): C 173.696 173.696 173.419 0.277 RESID 54 (H): CA 54.844 54.844 54.114 0.730 RESID 54 (H): CB 33.566 33.566 31.412 2.154 RESID 54 (H): H 9.061 9.061 8.205 0.856 RESID 55 (K): N 120.590 120.590 119.459 1.131 RESID 55 (K): HA 3.626 3.626 4.206 -0.580 RESID 55 (K): C 176.916 176.916 177.312 -0.396 RESID 55 (K): CA 58.304 58.304 57.520 0.784 RESID 55 (K): CB 32.421 32.421 32.603 -0.182 RESID 55 (K): H 8.670 8.670 8.532 0.138 RESID 56 (G): N 114.645 114.645 111.599 3.046 RESID 56 (G): C 174.438 174.438 174.169 0.269 RESID 56 (G): CA 44.762 44.762 44.983 -0.221 RESID 56 (G): H 9.201 9.201 8.819 0.382 RESID 57 (D): N 121.982 121.982 123.220 -1.238 RESID 57 (D): HA 4.887 4.887 4.472 0.415 RESID 57 (D): C 174.623 174.623 174.277 0.346 RESID 57 (D): CA 55.836 55.836 55.111 0.725 RESID 57 (D): CB 41.083 41.083 41.165 -0.082 RESID 57 (D): H 8.058 8.058 6.948 1.110 RESID 58 (R): N 123.240 123.240 121.187 2.053 RESID 58 (R): HA 4.615 4.615 5.003 -0.388 RESID 58 (R): C 175.573 175.573 174.611 0.962 RESID 58 (R): CA 54.521 54.521 53.625 0.896 RESID 58 (R): CB 33.701 33.701 33.251 0.450 RESID 58 (R): H 9.078 9.078 8.713 0.365 RESID 59 (V): N 126.202 126.202 126.063 0.139 RESID 59 (V): HA 3.863 3.863 4.342 -0.479 RESID 59 (V): C 174.458 174.458 175.212 -0.754 RESID 59 (V): CA 62.203 62.203 62.435 -0.232 RESID 59 (V): CB 30.998 30.998 31.361 -0.363 RESID 59 (V): H 8.897 8.897 8.830 0.067 RESID 60 (L): N 127.163 127.163 128.485 -1.322 RESID 60 (L): HA 4.296 4.296 4.340 -0.044 RESID 60 (L): C 178.289 178.289 176.058 2.231 RESID 60 (L): CA 56.054 56.054 56.640 -0.586 RESID 60 (L): CB 42.612 42.612 42.838 -0.226 RESID 60 (L): H 9.213 9.213 8.799 0.414 RESID 61 (A): N 118.886 118.886 117.376 1.510 RESID 61 (A): HA 4.954 4.954 5.103 -0.149 RESID 61 (A): C 175.288 175.288 175.268 0.020 RESID 61 (A): CA 52.279 52.279 50.581 1.698 RESID 61 (A): CB 22.096 22.096 22.354 -0.258 RESID 61 (A): H 7.741 7.741 7.353 0.388 RESID 62 (V): N 119.929 119.929 120.276 -0.347 RESID 62 (V): HA 4.450 4.450 4.337 0.113 RESID 62 (V): C 175.323 175.323 176.052 -0.729 RESID 62 (V): CA 60.418 60.418 60.836 -0.418 RESID 62 (V): CB 34.050 34.050 33.804 0.246 RESID 62 (V): H 8.256 8.256 8.622 -0.366 RESID 63 (N): N 128.933 128.933 126.894 2.039 RESID 63 (N): HA 4.545 4.545 4.403 0.142 RESID 63 (N): C 175.197 175.197 175.222 -0.025 RESID 63 (N): CA 54.168 54.168 54.439 -0.271 RESID 63 (N): CB 36.896 36.896 38.090 -1.194 RESID 63 (N): H 10.392 10.392 9.376 1.016 RESID 64 (G): N 103.413 103.413 102.842 0.571 RESID 64 (G): C 173.872 173.872 174.443 -0.571 RESID 64 (G): CA 45.171 45.171 44.940 0.231 RESID 64 (G): H 9.085 9.085 8.457 0.628 RESID 65 (V): N 123.643 123.643 125.131 -1.488 RESID 65 (V): HA 3.948 3.948 4.004 -0.056 RESID 65 (V): C 175.645 175.645 175.666 -0.021 RESID 65 (V): CA 62.136 62.136 62.309 -0.173 RESID 65 (V): CB 31.640 31.640 31.801 -0.161 RESID 65 (V): H 8.028 8.028 7.909 0.119 RESID 66 (S): N 120.923 120.923 124.809 -3.886 RESID 66 (S): HA 4.334 4.334 4.206 0.128 RESID 66 (S): C 176.388 176.388 173.887 2.501 RESID 66 (S): CA 58.342 58.342 59.778 -1.436 RESID 66 (S): CB 63.562 63.562 63.258 0.304 RESID 66 (S): H 8.647 8.647 8.684 -0.037 RESID 67 (L): N 125.116 125.116 126.550 -1.434 RESID 67 (L): HA 4.438 4.438 4.616 -0.178 RESID 67 (L): C 176.462 176.462 176.372 0.090 RESID 67 (L): CA 53.732 53.732 54.076 -0.344 RESID 67 (L): CB 40.890 40.890 42.639 -1.750 RESID 67 (L): H 8.292 8.292 8.904 -0.612 RESID 68 (E): N 123.552 123.552 119.642 3.910 RESID 68 (E): HA 4.035 4.035 3.992 0.043 RESID 68 (E): C 177.767 177.767 177.385 0.382 RESID 68 (E): CA 58.571 58.571 58.147 0.424 RESID 68 (E): CB 29.052 29.052 29.253 -0.202 RESID 68 (E): H 8.305 8.305 7.652 0.653 RESID 69 (G): N 115.496 115.496 112.178 3.318 RESID 69 (G): C 173.618 173.618 174.117 -0.499 RESID 69 (G): CA 45.396 45.396 44.909 0.487 RESID 69 (G): H 8.977 8.977 8.971 0.006 RESID 70 (A): N 121.999 121.999 123.965 -1.966 RESID 70 (A): HA 4.502 4.502 4.550 -0.048 RESID 70 (A): C 179.820 179.820 176.624 3.196 RESID 70 (A): CA 52.415 52.415 51.471 0.944 RESID 70 (A): CB 19.638 19.638 20.190 -0.552 RESID 70 (A): H 7.807 7.807 7.927 -0.120 RESID 71 (T): N 111.294 111.294 114.199 -2.905 RESID 71 (T): HA 4.515 4.515 4.323 0.192 RESID 71 (T): C 174.717 174.717 175.694 -0.977 RESID 71 (T): CA 60.692 60.692 60.588 0.104 RESID 71 (T): CB 71.274 71.274 70.670 0.604 RESID 71 (T): H 8.222 8.222 7.894 0.328 RESID 72 (H): N 121.871 121.871 121.165 0.706 RESID 72 (H): HA 3.860 3.860 4.144 -0.284 RESID 72 (H): C 176.702 176.702 177.223 -0.521 RESID 72 (H): CA 61.983 61.983 60.367 1.616 RESID 72 (H): CB 30.047 30.047 29.919 0.128 RESID 72 (H): H 9.217 9.217 9.035 0.182 RESID 73 (K): N 116.941 116.941 118.578 -1.637 RESID 73 (K): HA 3.824 3.824 3.957 -0.133 RESID 73 (K): C 178.288 178.288 179.364 -1.076 RESID 73 (K): CA 59.350 59.350 59.705 -0.354 RESID 73 (K): CB 32.811 32.811 32.042 0.769 RESID 73 (K): H 8.429 8.429 8.187 0.242 RESID 74 (Q): N 116.915 116.915 117.879 -0.964 RESID 74 (Q): HA 3.869 3.869 4.028 -0.159 RESID 74 (Q): C 179.732 179.732 178.555 1.177 RESID 74 (Q): CA 58.599 58.599 58.532 0.067 RESID 74 (Q): CB 28.351 28.351 28.097 0.254 RESID 74 (Q): H 7.660 7.660 7.726 -0.066 RESID 75 (A): N 122.673 122.673 122.032 0.641 RESID 75 (A): HA 3.788 3.788 4.024 -0.236 RESID 75 (A): C 179.078 179.078 179.537 -0.459 RESID 75 (A): CA 55.566 55.566 55.563 0.003 RESID 75 (A): CB 18.851 18.851 18.084 0.767 RESID 75 (A): H 8.379 8.379 8.448 -0.069 RESID 76 (V): N 112.831 112.831 114.840 -2.009 RESID 76 (V): HA 3.505 3.505 3.824 -0.319 RESID 76 (V): CA 65.895 65.895 65.004 0.890 RESID 76 (V): CB 30.691 30.691 30.432 0.259 RESID 76 (V): H 8.239 8.239 7.639 0.600 RESID 77 (C): C 177.150 177.150 177.549 -0.399 RESID 77 (C): CA 60.391 60.391 64.189 -3.799 RESID 77 (C): CB 35.782 35.782 25.615 10.167 RESID 78 (T): N 117.507 117.507 116.708 0.799 RESID 78 (T): HA 3.858 3.858 4.059 -0.201 RESID 78 (T): C 176.460 176.460 175.771 0.689 RESID 78 (T): CA 67.123 67.123 66.572 0.551 RESID 78 (T): CB 68.123 68.123 68.775 -0.652 RESID 78 (T): H 8.015 8.015 8.062 -0.047 RESID 79 (L): N 119.666 119.666 119.831 -0.165 RESID 79 (L): HA 3.750 3.750 4.014 -0.264 RESID 79 (L): CA 58.190 58.190 57.294 0.896 RESID 79 (L): CB 42.072 42.072 42.020 0.052 RESID 79 (L): H 7.984 7.984 7.679 0.305 RESID 80 (R): HA 4.197 4.197 4.028 0.169 RESID 80 (R): C 177.750 177.750 178.683 -0.933 RESID 80 (R): CA 58.307 58.307 59.250 -0.943 RESID 80 (R): CB 30.092 30.092 30.375 -0.283 RESID 81 (N): N 119.843 119.843 119.099 0.744 RESID 81 (N): HA 4.984 4.984 4.689 0.295 RESID 81 (N): C 174.819 174.819 174.799 0.020 RESID 81 (N): CA 53.113 53.113 53.157 -0.044 RESID 81 (N): CB 37.668 37.668 37.224 0.444 RESID 81 (N): H 7.648 7.648 8.054 -0.406 RESID 82 (T): N 109.907 109.907 111.309 -1.402 RESID 82 (T): HA 4.447 4.447 4.680 -0.233 RESID 82 (T): C 175.114 175.114 174.587 0.527 RESID 82 (T): CA 59.944 59.944 60.487 -0.543 RESID 82 (T): CB 72.611 72.611 71.667 0.944 RESID 82 (T): H 7.668 7.668 7.692 -0.024 RESID 83 (G): N 109.505 109.505 106.700 2.805 RESID 83 (G): C 173.467 173.467 174.485 -1.018 RESID 83 (G): CA 44.092 44.092 44.009 0.083 RESID 83 (G): H 8.421 8.421 8.512 -0.091 RESID 84 (Q): N 117.276 117.276 118.941 -1.665 RESID 84 (Q): HA 3.963 3.963 4.327 -0.364 RESID 84 (Q): C 175.254 175.254 176.570 -1.316 RESID 84 (Q): CA 58.443 58.443 58.437 0.006 RESID 84 (Q): CB 28.973 28.973 29.154 -0.181 RESID 84 (Q): H 8.224 8.224 8.513 -0.289 RESID 85 (V): N 116.186 116.186 115.954 0.232 RESID 85 (V): HA 4.654 4.654 4.031 0.623 RESID 85 (V): C 175.879 175.879 174.927 0.952 RESID 85 (V): CA 61.298 61.298 61.729 -0.431 RESID 85 (V): CB 33.130 33.130 33.154 -0.024 RESID 85 (V): H 7.699 7.699 7.675 0.024 RESID 86 (V): N 128.499 128.499 123.985 4.514 RESID 86 (V): HA 4.447 4.447 4.312 0.135 RESID 86 (V): C 173.365 173.365 174.502 -1.137 RESID 86 (V): CA 60.965 60.965 61.032 -0.067 RESID 86 (V): CB 34.987 34.987 33.488 1.499 RESID 86 (V): H 9.043 9.043 9.125 -0.082 RESID 87 (H): N 126.357 126.357 127.484 -1.127 RESID 87 (H): HA 4.996 4.996 5.518 -0.522 RESID 87 (H): C 174.387 174.387 173.813 0.574 RESID 87 (H): CA 55.802 55.802 54.227 1.575 RESID 87 (H): CB 31.179 31.179 31.446 -0.267 RESID 87 (H): H 8.855 8.855 8.834 0.021 RESID 88 (L): N 126.780 126.780 123.013 3.767 RESID 88 (L): HA 4.960 4.960 4.995 -0.035 RESID 88 (L): C 173.365 173.365 173.967 -0.602 RESID 88 (L): CA 53.494 53.494 53.641 -0.147 RESID 88 (L): CB 45.187 45.187 45.102 0.085 RESID 88 (L): H 9.016 9.016 7.841 1.175 RESID 89 (L): N 124.435 124.435 122.647 1.788 RESID 89 (L): HA 4.721 4.721 4.698 0.023 RESID 89 (L): C 175.213 175.213 176.343 -1.130 RESID 89 (L): CA 53.661 53.661 54.264 -0.603 RESID 89 (L): CB 45.391 45.391 42.167 3.224 RESID 89 (L): H 7.965 7.965 7.976 -0.011 RESID 90 (L): N 127.444 127.444 122.310 5.134 RESID 90 (L): HA 5.283 5.283 5.048 0.235 RESID 90 (L): C 173.560 173.560 175.849 -2.289 RESID 90 (L): CA 54.088 54.088 52.262 1.826 RESID 90 (L): CB 45.956 45.956 42.602 3.354 RESID 90 (L): H 8.909 8.909 8.728 0.181 RESID 91 (E): N 118.954 118.954 121.005 -2.051 RESID 91 (E): HA 5.062 5.062 4.989 0.073 RESID 91 (E): C 176.652 176.652 175.892 0.760 RESID 91 (E): CA 53.787 53.787 54.154 -0.367 RESID 91 (E): CB 33.846 33.846 33.527 0.319 RESID 91 (E): H 8.813 8.813 9.152 -0.339 RESID 92 (K): N 129.055 129.055 126.651 2.404 RESID 92 (K): HA 4.387 4.387 4.444 -0.057 RESID 92 (K): C 178.000 178.000 177.605 0.395 RESID 92 (K): CA 56.262 56.262 56.492 -0.230 RESID 92 (K): CB 32.071 32.071 32.141 -0.070 RESID 92 (K): H 9.362 9.362 8.986 0.376 RESID 93 (G): N 117.893 117.893 109.867 8.026 RESID 93 (G): C 173.147 173.147 173.791 -0.644 RESID 93 (G): CA 45.173 45.173 43.992 1.181 RESID 93 (G): H 9.698 9.698 9.637 0.061 RESID 94 (Q): N 116.797 116.797 118.118 -1.321 RESID 94 (Q): HA 4.262 4.262 4.005 0.257 RESID 94 (Q): C 175.942 175.942 174.578 1.364 RESID 94 (Q): CA 55.514 55.514 56.994 -1.480 RESID 94 (Q): CB 29.688 29.688 28.635 1.053 RESID 94 (Q): H 8.252 8.252 7.736 0.516 RESID 95 (S): N 118.117 118.117 117.473 0.644 RESID 95 (S): HA 4.658 4.658 5.025 -0.367 RESID 95 (S): CA 56.588 56.588 56.402 0.186 RESID 95 (S): CB 63.194 63.194 63.478 -0.284 RESID 95 (S): H 8.377 8.377 8.494 -0.117 RESID 96 (P): HA 4.477 4.477 4.584 -0.107 RESID 96 (P): C 176.291 176.291 175.721 0.570 RESID 96 (P): CA 63.511 63.511 63.303 0.208 RESID 96 (P): CB 31.953 31.953 32.249 -0.297 N HA C CA CB H RESID 3 (K): 3.644 -0.027 ----- -0.135 -1.218 0.635 RESID 4 (P): ----- -0.250 0.221 0.460 0.617 ----- RESID 5 (G): -0.287 ----- 0.110 0.224 ----- 0.654 RESID 6 (D): 0.248 -0.126 0.203 1.230 -0.757 0.410 RESID 7 (I): -1.483 0.126 0.852 -0.627 -1.367 0.024 RESID 8 (F): 1.331 -0.037 -1.945 0.166 0.231 0.539 RESID 9 (E): -1.609 0.874 0.225 -1.124 1.456 0.002 RESID 10 (V): 2.193 -0.401 -0.618 1.446 0.877 0.766 RESID 11 (E): 4.147 -0.118 -1.039 -0.065 0.273 -0.549 RESID 12 (L): -0.226 -0.094 -1.565 -0.544 -0.328 -0.177 RESID 13 (A): 0.185 0.631 0.381 -1.692 -0.593 -0.107 RESID 14 (K): 0.463 -0.336 -0.035 -0.289 1.299 0.416 RESID 15 (N): 1.710 0.454 ----- -1.030 2.041 -0.053 RESID 16 (D): ----- -0.025 -0.078 -0.099 -0.683 ----- RESID 17 (N): -0.951 0.010 0.329 -0.868 0.477 0.255 RESID 18 (S): -3.201 0.368 ----- -1.672 0.912 0.385 RESID 19 (L): ----- -0.551 -0.035 1.360 0.261 ----- RESID 20 (G): 0.263 ----- 2.671 1.942 ----- 0.537 RESID 21 (I): -4.490 0.538 0.343 0.948 3.612 0.072 RESID 22 (C): 4.169 ----- 3.045 -4.418 5.967 0.301 RESID 23 (V): -0.433 0.316 0.068 -0.730 -0.008 -0.456 RESID 24 (T): 0.795 0.236 -1.644 -0.676 -0.509 0.810 RESID 25 (G): -0.737 ----- -0.102 -0.276 ----- -0.265 RESID 26 (G): -2.703 ----- 1.248 -1.937 ----- -0.594 RESID 27 (V): -6.207 0.144 -0.455 0.904 0.795 0.227 RESID 28 (N): 4.594 0.357 0.015 -0.356 0.046 0.442 RESID 29 (T): -0.059 0.456 ----- -0.454 1.894 0.336 RESID 30 (S): -0.545 0.512 0.063 -1.846 0.887 -0.103 RESID 31 (V): 1.069 0.432 -0.459 -0.478 0.405 0.169 RESID 32 (R): -0.805 0.071 ----- -0.815 0.202 -0.059 RESID 33 (H): ----- 0.095 -0.445 0.986 -1.874 ----- RESID 34 (G): 1.221 ----- 1.953 1.382 ----- 0.936 RESID 35 (G): -0.983 ----- -2.746 1.018 ----- 0.262 RESID 36 (I): -1.924 -0.003 -0.487 -3.212 -1.544 0.057 RESID 37 (Y): -4.654 0.239 0.268 0.440 1.107 -0.291 RESID 38 (V): -2.126 -0.383 -0.468 1.541 0.819 0.547 RESID 39 (K): 4.262 0.210 -0.193 -0.335 1.455 1.438 RESID 40 (A): -0.530 -0.100 -0.028 -0.092 1.068 0.465 RESID 41 (V): -0.741 -0.054 -0.239 0.316 -1.880 0.357 RESID 42 (I): 4.158 -0.402 ----- 1.544 1.148 -0.470 RESID 43 (P): ----- -0.154 0.551 1.444 -1.167 ----- RESID 44 (Q): 1.989 -0.087 0.125 0.707 -1.173 0.069 RESID 45 (G): 1.689 ----- 0.443 0.928 ----- 0.577 RESID 46 (A): -2.444 -0.003 1.751 -0.524 -0.045 0.047 RESID 47 (A): -2.579 0.166 1.065 -0.292 0.643 -0.472 RESID 48 (E): 5.205 -0.197 -0.683 1.026 0.169 0.685 RESID 49 (S): -0.742 -0.122 -0.739 -0.129 -0.422 -0.269 RESID 50 (D): 0.887 -0.233 0.763 3.185 2.264 -0.525 RESID 51 (G): -4.284 ----- -0.476 0.615 ----- -0.402 RESID 52 (R): -1.105 -0.299 -0.029 2.187 2.591 -0.091 RESID 53 (I): 2.434 -0.093 0.048 0.907 -1.751 0.537 RESID 54 (H): 3.307 -0.053 0.277 0.730 2.154 0.856 RESID 55 (K): 1.131 -0.580 -0.396 0.784 -0.182 0.138 RESID 56 (G): 3.046 ----- 0.269 -0.221 ----- 0.382 RESID 57 (D): -1.238 0.415 0.346 0.725 -0.082 1.110 RESID 58 (R): 2.053 -0.388 0.962 0.896 0.450 0.365 RESID 59 (V): 0.139 -0.479 -0.754 -0.232 -0.363 0.067 RESID 60 (L): -1.322 -0.044 2.231 -0.586 -0.226 0.414 RESID 61 (A): 1.510 -0.149 0.020 1.698 -0.258 0.388 RESID 62 (V): -0.347 0.113 -0.729 -0.418 0.246 -0.366 RESID 63 (N): 2.039 0.142 -0.025 -0.271 -1.194 1.016 RESID 64 (G): 0.571 ----- -0.571 0.231 ----- 0.628 RESID 65 (V): -1.488 -0.056 -0.021 -0.173 -0.161 0.119 RESID 66 (S): -3.886 0.128 2.501 -1.436 0.304 -0.037 RESID 67 (L): -1.434 -0.178 0.090 -0.344 -1.750 -0.612 RESID 68 (E): 3.910 0.043 0.382 0.424 -0.202 0.653 RESID 69 (G): 3.318 ----- -0.499 0.487 ----- 0.006 RESID 70 (A): -1.966 -0.048 3.196 0.944 -0.552 -0.120 RESID 71 (T): -2.905 0.192 -0.977 0.104 0.604 0.328 RESID 72 (H): 0.706 -0.284 -0.521 1.616 0.128 0.182 RESID 73 (K): -1.637 -0.133 -1.076 -0.354 0.769 0.242 RESID 74 (Q): -0.964 -0.159 1.177 0.067 0.254 -0.066 RESID 75 (A): 0.641 -0.236 -0.459 0.003 0.767 -0.069 RESID 76 (V): -2.009 -0.319 ----- 0.890 0.259 0.600 RESID 77 (C): ----- ----- -0.399 -3.799 10.167 ----- RESID 78 (T): 0.799 -0.201 0.689 0.551 -0.652 -0.047 RESID 79 (L): -0.165 -0.264 ----- 0.896 0.052 0.305 RESID 80 (R): ----- 0.169 -0.933 -0.943 -0.283 ----- RESID 81 (N): 0.744 0.295 0.020 -0.044 0.444 -0.406 RESID 82 (T): -1.402 -0.233 0.527 -0.543 0.944 -0.024 RESID 83 (G): 2.805 ----- -1.018 0.083 ----- -0.091 RESID 84 (Q): -1.665 -0.364 -1.316 0.006 -0.181 -0.289 RESID 85 (V): 0.232 0.623 0.952 -0.431 -0.024 0.024 RESID 86 (V): 4.514 0.135 -1.137 -0.067 1.499 -0.082 RESID 87 (H): -1.127 -0.522 0.574 1.575 -0.267 0.021 RESID 88 (L): 3.767 -0.035 -0.602 -0.147 0.085 1.175 RESID 89 (L): 1.788 0.023 -1.130 -0.603 3.224 -0.011 RESID 90 (L): 5.134 0.235 -2.289 1.826 3.354 0.181 RESID 91 (E): -2.051 0.073 0.760 -0.367 0.319 -0.339 RESID 92 (K): 2.404 -0.057 0.395 -0.230 -0.070 0.376 RESID 93 (G): 8.026 ----- -0.644 1.181 ----- 0.061 RESID 94 (Q): -1.321 0.257 1.364 -1.480 1.053 0.516 RESID 95 (S): 0.644 -0.367 ----- 0.186 -0.284 -0.117 RESID 96 (P): ----- -0.107 0.570 0.208 -0.297 ----- DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 86 Average Difference: -0.315 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 106 Average Difference: -0.062 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 86 Average Difference: -0.048 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 95 Average Difference: -0.064 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.732 ppm Count: 82 Average Difference: -0.459 +/- 1.681 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 86 Average Difference: -0.181 +/- 0.428 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.639 -0.165 RESID 2 (P): C 175.857 175.857 175.842 0.015 RESID 2 (P): CA 62.843 62.843 62.364 0.479 RESID 2 (P): CB 32.268 32.268 32.715 -0.447 RESID 3 (K): N 124.698 124.698 120.513 4.185 RESID 3 (K): HA 4.590 4.590 4.621 -0.031 RESID 3 (K): CA 53.618 53.618 53.800 -0.182 RESID 3 (K): CB 31.556 31.556 32.562 -1.006 RESID 3 (K): H 8.952 8.952 8.206 0.746 RESID 4 (P): HA 3.944 3.944 4.099 -0.155 RESID 4 (P): C 177.504 177.504 177.391 0.113 RESID 4 (P): CA 64.544 64.544 64.146 0.398 RESID 4 (P): CB 31.770 31.770 31.327 0.443 RESID 5 (G): N 113.728 113.728 113.697 0.031 RESID 5 (G): C 174.146 174.146 174.200 -0.054 RESID 5 (G): CA 45.033 45.033 44.831 0.202 RESID 5 (G): H 9.011 9.011 8.343 0.668 RESID 6 (D): N 121.776 121.776 121.944 -0.168 RESID 6 (D): HA 4.670 4.670 4.746 -0.076 RESID 6 (D): C 175.673 175.673 175.716 -0.043 RESID 6 (D): CA 54.918 54.918 54.035 0.883 RESID 6 (D): CB 41.446 41.446 41.919 -0.473 RESID 6 (D): H 8.468 8.468 8.038 0.430 RESID 7 (I): N 121.570 121.570 123.315 -1.745 RESID 7 (I): HA 5.331 5.331 4.967 0.364 RESID 7 (I): C 176.824 176.824 176.044 0.780 RESID 7 (I): CA 59.601 59.601 59.384 0.217 RESID 7 (I): CB 38.254 38.254 37.877 0.377 RESID 7 (I): H 8.362 8.362 8.309 0.053 RESID 8 (F): N 125.816 125.816 125.234 0.582 RESID 8 (F): HA 5.072 5.072 5.076 -0.004 RESID 8 (F): C 171.149 171.149 173.437 -2.288 RESID 8 (F): CA 55.529 55.529 55.562 -0.033 RESID 8 (F): CB 41.312 41.312 41.365 -0.053 RESID 8 (F): H 9.476 9.476 8.541 0.935 RESID 9 (E): N 118.961 118.961 120.441 -1.480 RESID 9 (E): HA 5.213 5.213 4.489 0.724 RESID 9 (E): C 175.995 175.995 175.856 0.139 RESID 9 (E): CA 53.989 53.989 55.167 -1.178 RESID 9 (E): CB 33.428 33.428 32.185 1.243 RESID 9 (E): H 8.490 8.490 8.508 -0.018 RESID 10 (V): N 119.964 119.964 117.974 1.990 RESID 10 (V): HA 4.137 4.137 4.624 -0.487 RESID 10 (V): C 173.221 173.221 173.994 -0.773 RESID 10 (V): CA 61.091 61.091 59.905 1.186 RESID 10 (V): CB 36.766 36.766 35.855 0.911 RESID 10 (V): H 8.577 8.577 8.127 0.450 RESID 11 (E): N 126.219 126.219 121.963 4.256 RESID 11 (E): HA 4.955 4.955 4.907 0.048 RESID 11 (E): C 174.538 174.538 175.453 -0.915 RESID 11 (E): CA 54.862 54.862 54.696 0.166 RESID 11 (E): CB 30.836 30.836 30.796 0.041 RESID 11 (E): H 7.794 7.794 8.344 -0.550 RESID 12 (L): N 126.212 126.212 125.044 1.168 RESID 12 (L): HA 4.646 4.646 4.606 0.040 RESID 12 (L): C 173.916 173.916 175.200 -1.284 RESID 12 (L): CA 53.137 53.137 54.078 -0.941 RESID 12 (L): CB 46.126 46.126 46.642 -0.516 RESID 12 (L): H 8.848 8.848 8.959 -0.111 RESID 13 (A): N 126.357 126.357 125.185 1.172 RESID 13 (A): HA 5.095 5.095 4.374 0.721 RESID 13 (A): C 177.352 177.352 176.918 0.434 RESID 13 (A): CA 49.920 49.920 51.935 -2.015 RESID 13 (A): CB 19.377 19.377 19.585 -0.208 RESID 13 (A): H 8.494 8.494 8.497 -0.003 RESID 14 (K): N 120.000 120.000 121.430 -1.430 RESID 14 (K): HA 3.752 3.752 4.080 -0.328 RESID 14 (K): C 176.313 176.313 176.039 0.274 RESID 14 (K): CA 57.762 57.762 57.501 0.261 RESID 14 (K): CB 34.469 34.469 33.118 1.351 RESID 14 (K): H 8.496 8.496 8.100 0.396 RESID 15 (N): N 117.473 117.473 116.893 0.580 RESID 15 (N): HA 4.917 4.917 4.427 0.490 RESID 15 (N): CA 52.487 52.487 53.681 -1.194 RESID 15 (N): CB 40.684 40.684 38.438 2.246 RESID 15 (N): H 8.079 8.079 8.276 -0.197 RESID 16 (D): HA 4.259 4.259 4.276 -0.017 RESID 16 (D): C 175.515 175.515 175.689 -0.174 RESID 16 (D): CA 55.520 55.520 55.176 0.344 RESID 16 (D): CB 39.303 39.303 39.521 -0.218 RESID 17 (N): N 110.160 110.160 113.470 -3.310 RESID 17 (N): HA 4.232 4.232 4.313 -0.081 RESID 17 (N): C 174.550 174.550 173.817 0.733 RESID 17 (N): CA 54.349 54.349 54.996 -0.647 RESID 17 (N): CB 38.455 38.455 38.723 -0.268 RESID 17 (N): H 8.959 8.959 8.761 0.198 RESID 18 (S): N 112.013 112.013 114.571 -2.558 RESID 18 (S): HA 4.976 4.976 4.700 0.276 RESID 18 (S): CA 56.519 56.519 57.162 -0.643 RESID 18 (S): CB 65.053 65.053 64.108 0.945 RESID 18 (S): H 7.892 7.892 7.510 0.382 RESID 19 (L): HA 4.256 4.256 5.005 -0.749 RESID 19 (L): C 176.996 176.996 175.488 1.508 RESID 19 (L): CA 55.945 55.945 53.886 2.059 RESID 19 (L): CB 43.178 43.178 43.856 -0.678 RESID 20 (G): N 105.651 105.651 107.603 -1.952 RESID 20 (G): C 176.218 176.218 173.187 3.031 RESID 20 (G): CA 46.868 46.868 45.220 1.648 RESID 20 (G): H 8.804 8.804 8.446 0.358 RESID 21 (I): N 115.348 115.348 123.229 -7.881 RESID 21 (I): HA 4.842 4.842 4.968 -0.126 RESID 21 (I): C 175.987 175.987 175.218 0.769 RESID 21 (I): CA 59.795 59.795 57.776 2.019 RESID 21 (I): CB 42.334 42.334 40.657 1.677 RESID 21 (I): H 7.775 7.775 8.024 -0.249 RESID 22 (C): N 123.503 123.503 120.533 2.970 RESID 22 (C): C 176.187 176.187 172.992 3.195 RESID 22 (C): CA 53.779 53.779 57.503 -3.724 RESID 22 (C): CB 36.527 36.527 29.487 7.040 RESID 22 (C): H 8.533 8.533 8.456 0.077 RESID 23 (V): N 114.882 114.882 118.563 -3.681 RESID 23 (V): HA 5.448 5.448 5.113 0.335 RESID 23 (V): C 174.219 174.219 173.856 0.363 RESID 23 (V): CA 59.422 59.422 60.430 -1.008 RESID 23 (V): CB 35.094 35.094 35.337 -0.243 RESID 23 (V): H 7.720 7.720 8.302 -0.582 RESID 24 (T): N 115.462 115.462 113.849 1.613 RESID 24 (T): HA 4.691 4.691 4.366 0.325 RESID 24 (T): C 171.649 171.649 171.989 -0.340 RESID 24 (T): CA 59.560 59.560 60.580 -1.020 RESID 24 (T): CB 70.573 70.573 69.634 0.939 RESID 24 (T): H 9.175 9.175 8.143 1.032 RESID 25 (G): N 111.734 111.734 109.635 2.099 RESID 25 (G): C 174.216 174.216 173.110 1.106 RESID 25 (G): CA 44.664 44.664 44.514 0.150 RESID 25 (G): H 8.323 8.323 8.204 0.119 RESID 26 (G): N 107.524 107.524 107.615 -0.091 RESID 26 (G): C 176.306 176.306 175.239 1.067 RESID 26 (G): CA 43.770 43.770 45.443 -1.673 RESID 26 (G): H 7.541 7.541 7.865 -0.324 RESID 27 (V): N 116.903 116.903 124.077 -7.174 RESID 27 (V): HA 4.128 4.128 3.848 0.280 RESID 27 (V): C 175.716 175.716 176.288 -0.572 RESID 27 (V): CA 63.894 63.894 63.354 0.540 RESID 27 (V): CB 31.963 31.963 30.197 1.766 RESID 27 (V): H 8.055 8.055 8.455 -0.400 RESID 28 (N): N 117.840 117.840 111.421 6.419 RESID 28 (N): HA 4.803 4.803 4.512 0.291 RESID 28 (N): C 174.846 174.846 175.410 -0.564 RESID 28 (N): CA 53.480 53.480 54.139 -0.659 RESID 28 (N): CB 37.754 37.754 36.659 1.095 RESID 28 (N): H 8.779 8.779 8.768 0.011 RESID 29 (T): N 111.408 111.408 111.047 0.361 RESID 29 (T): HA 4.690 4.690 4.161 0.529 RESID 29 (T): CA 61.624 61.624 62.304 -0.680 RESID 29 (T): CB 70.939 70.939 69.077 1.862 RESID 29 (T): H 7.857 7.857 7.655 0.202 RESID 30 (S): N 113.816 113.816 114.485 -0.669 RESID 30 (S): HA 4.537 4.537 4.215 0.322 RESID 30 (S): C 174.867 174.867 175.085 -0.218 RESID 30 (S): CA 58.369 58.369 60.270 -1.901 RESID 30 (S): CB 63.547 63.547 62.989 0.558 RESID 30 (S): H 8.438 8.438 8.575 -0.137 RESID 31 (V): N 118.013 118.013 115.443 2.570 RESID 31 (V): HA 4.098 4.098 4.230 -0.132 RESID 31 (V): C 176.528 176.528 176.248 0.280 RESID 31 (V): CA 62.070 62.070 61.758 0.312 RESID 31 (V): CB 32.507 32.507 32.731 -0.224 RESID 31 (V): H 7.567 7.567 7.625 -0.058 RESID 32 (R): N 124.719 124.719 126.229 -1.510 RESID 32 (R): HA 4.007 4.007 4.200 -0.193 RESID 32 (R): CA 58.009 58.009 57.945 0.064 RESID 32 (R): CB 29.571 29.571 29.452 0.119 RESID 32 (R): H 8.501 8.501 8.709 -0.208 RESID 33 (H): HA 4.577 4.577 4.507 0.070 RESID 33 (H): C 175.064 175.064 175.256 -0.192 RESID 33 (H): CA 56.814 56.814 55.282 1.532 RESID 33 (H): CB 29.091 29.091 30.435 -1.344 RESID 34 (G): N 109.357 109.357 108.375 0.982 RESID 34 (G): C 174.616 174.616 172.848 1.768 RESID 34 (G): CA 46.594 46.594 45.644 0.950 RESID 34 (G): H 8.469 8.469 7.571 0.898 RESID 35 (G): N 104.989 104.989 106.588 -1.599 RESID 35 (G): C 170.518 170.518 172.533 -2.015 RESID 35 (G): CA 44.641 44.641 43.494 1.147 RESID 35 (G): H 7.787 7.787 7.775 0.012 RESID 36 (I): N 119.808 119.808 120.313 -0.505 RESID 36 (I): HA 4.746 4.746 4.971 -0.225 RESID 36 (I): C 174.616 174.616 174.960 -0.344 RESID 36 (I): CA 56.955 56.955 58.946 -1.990 RESID 36 (I): CB 35.618 35.618 40.802 -5.184 RESID 36 (I): H 8.362 8.362 8.253 0.109 RESID 37 (Y): N 123.168 123.168 123.734 -0.566 RESID 37 (Y): HA 5.268 5.268 5.331 -0.063 RESID 37 (Y): C 176.069 176.069 174.831 1.238 RESID 37 (Y): CA 55.959 55.959 53.892 2.067 RESID 37 (Y): CB 42.436 42.436 40.267 2.170 RESID 37 (Y): H 8.904 8.904 8.709 0.195 RESID 38 (V): N 120.273 120.273 120.785 -0.512 RESID 38 (V): HA 3.799 3.799 4.306 -0.507 RESID 38 (V): C 175.886 175.886 176.661 -0.775 RESID 38 (V): CA 64.084 64.084 62.348 1.736 RESID 38 (V): CB 31.444 31.444 30.860 0.584 RESID 38 (V): H 9.230 9.230 8.872 0.358 RESID 39 (K): N 133.619 133.619 129.218 4.401 RESID 39 (K): HA 4.389 4.389 4.170 0.219 RESID 39 (K): C 174.763 174.763 175.547 -0.784 RESID 39 (K): CA 56.536 56.536 58.299 -1.763 RESID 39 (K): CB 34.539 34.539 33.148 1.391 RESID 39 (K): H 9.584 9.584 8.264 1.320 RESID 40 (A): N 117.459 117.459 117.910 -0.451 RESID 40 (A): HA 4.504 4.504 4.592 -0.088 RESID 40 (A): C 174.686 174.686 174.517 0.169 RESID 40 (A): CA 51.897 51.897 52.084 -0.187 RESID 40 (A): CB 22.245 22.245 21.388 0.857 RESID 40 (A): H 7.584 7.584 7.214 0.370 RESID 41 (V): N 120.599 120.599 120.717 -0.118 RESID 41 (V): HA 4.379 4.379 4.435 -0.056 RESID 41 (V): C 175.714 175.714 176.011 -0.297 RESID 41 (V): CA 61.149 61.149 60.879 0.270 RESID 41 (V): CB 32.506 32.506 34.081 -1.575 RESID 41 (V): H 8.747 8.747 8.438 0.309 RESID 42 (I): N 127.775 127.775 123.931 3.844 RESID 42 (I): HA 4.127 4.127 4.502 -0.375 RESID 42 (I): CA 58.826 58.826 57.424 1.402 RESID 42 (I): CB 38.216 38.216 37.027 1.189 RESID 42 (I): H 7.827 7.827 8.322 -0.495 RESID 43 (P): HA 4.475 4.475 4.518 -0.043 RESID 43 (P): C 177.234 177.234 176.438 0.796 RESID 43 (P): CA 64.177 64.177 62.651 1.526 RESID 43 (P): CB 31.801 31.801 32.644 -0.843 RESID 44 (Q): N 116.932 116.932 113.822 3.110 RESID 44 (Q): HA 3.848 3.848 4.018 -0.170 RESID 44 (Q): C 175.628 175.628 175.573 0.055 RESID 44 (Q): CA 58.141 58.141 57.106 1.035 RESID 44 (Q): CB 26.441 26.441 27.644 -1.203 RESID 44 (Q): H 9.388 9.388 8.728 0.660 RESID 45 (G): N 106.131 106.131 104.620 1.511 RESID 45 (G): C 174.404 174.404 174.049 0.355 RESID 45 (G): CA 44.658 44.658 43.331 1.327 RESID 45 (G): H 7.875 7.875 7.321 0.554 RESID 46 (A): N 121.011 121.011 123.059 -2.048 RESID 46 (A): HA 4.051 4.051 4.000 0.051 RESID 46 (A): C 180.673 180.673 179.004 1.669 RESID 46 (A): CA 55.045 55.045 55.088 -0.043 RESID 46 (A): CB 18.508 18.508 18.418 0.090 RESID 46 (A): H 9.017 9.017 8.813 0.204 RESID 47 (A): N 118.848 118.848 121.774 -2.926 RESID 47 (A): HA 4.068 4.068 3.940 0.128 RESID 47 (A): C 180.699 180.699 179.741 0.958 RESID 47 (A): CA 54.917 54.917 55.215 -0.298 RESID 47 (A): CB 18.630 18.630 17.883 0.747 RESID 47 (A): H 7.754 7.754 8.288 -0.534 RESID 48 (E): N 124.400 124.400 119.397 5.003 RESID 48 (E): HA 3.823 3.823 4.030 -0.207 RESID 48 (E): C 178.174 178.174 178.687 -0.513 RESID 48 (E): CA 59.909 59.909 58.677 1.232 RESID 48 (E): CB 29.759 29.759 29.134 0.625 RESID 48 (E): H 9.317 9.317 8.473 0.844 RESID 49 (S): N 113.388 113.388 113.634 -0.246 RESID 49 (S): HA 4.100 4.100 4.174 -0.074 RESID 49 (S): C 175.693 175.693 176.947 -1.254 RESID 49 (S): CA 61.233 61.233 60.631 0.602 RESID 49 (S): CB 62.780 62.780 63.222 -0.442 RESID 49 (S): H 8.115 8.115 8.224 -0.109 RESID 50 (D): N 120.047 120.047 119.588 0.459 RESID 50 (D): HA 4.378 4.378 4.544 -0.166 RESID 50 (D): C 177.650 177.650 177.246 0.404 RESID 50 (D): CA 57.214 57.214 54.882 2.332 RESID 50 (D): CB 44.241 44.241 41.885 2.356 RESID 50 (D): H 7.609 7.609 8.156 -0.547 RESID 51 (G): N 102.979 102.979 107.263 -4.284 RESID 51 (G): C 174.977 174.977 174.897 0.080 RESID 51 (G): CA 46.352 46.352 45.750 0.602 RESID 51 (G): H 7.372 7.372 8.093 -0.721 RESID 52 (R): N 117.579 117.579 118.272 -0.693 RESID 52 (R): HA 4.314 4.314 4.392 -0.078 RESID 52 (R): C 175.886 175.886 175.050 0.836 RESID 52 (R): CA 57.894 57.894 55.652 2.242 RESID 52 (R): CB 33.246 33.246 31.053 2.193 RESID 52 (R): H 7.966 7.966 7.727 0.239 RESID 53 (I): N 120.155 120.155 119.309 0.846 RESID 53 (I): HA 4.236 4.236 4.273 -0.037 RESID 53 (I): C 173.773 173.773 174.023 -0.250 RESID 53 (I): CA 61.405 61.405 60.632 0.773 RESID 53 (I): CB 39.641 39.641 41.295 -1.655 RESID 53 (I): H 8.225 8.225 7.593 0.632 RESID 54 (H): N 123.751 123.751 123.705 0.046 RESID 54 (H): HA 4.790 4.790 4.919 -0.129 RESID 54 (H): C 173.696 173.696 174.766 -1.070 RESID 54 (H): CA 54.844 54.844 53.840 1.004 RESID 54 (H): CB 33.566 33.566 34.241 -0.675 RESID 54 (H): H 9.061 9.061 8.316 0.745 RESID 55 (K): N 120.590 120.590 120.854 -0.264 RESID 55 (K): HA 3.626 3.626 4.304 -0.678 RESID 55 (K): C 176.916 176.916 177.407 -0.491 RESID 55 (K): CA 58.304 58.304 57.568 0.736 RESID 55 (K): CB 32.421 32.421 32.766 -0.345 RESID 55 (K): H 8.670 8.670 8.507 0.163 RESID 56 (G): N 114.645 114.645 111.917 2.728 RESID 56 (G): C 174.438 174.438 175.113 -0.675 RESID 56 (G): CA 44.762 44.762 44.903 -0.141 RESID 56 (G): H 9.201 9.201 8.910 0.291 RESID 57 (D): N 121.982 121.982 124.762 -2.780 RESID 57 (D): HA 4.887 4.887 5.010 -0.123 RESID 57 (D): C 174.623 174.623 175.323 -0.700 RESID 57 (D): CA 55.836 55.836 55.467 0.369 RESID 57 (D): CB 41.083 41.083 41.470 -0.387 RESID 57 (D): H 8.058 8.058 7.683 0.375 RESID 58 (R): N 123.240 123.240 117.313 5.927 RESID 58 (R): HA 4.615 4.615 5.204 -0.589 RESID 58 (R): C 175.573 175.573 175.110 0.463 RESID 58 (R): CA 54.521 54.521 54.331 0.190 RESID 58 (R): CB 33.701 33.701 34.139 -0.438 RESID 58 (R): H 9.078 9.078 8.799 0.279 RESID 59 (V): N 126.202 126.202 119.706 6.496 RESID 59 (V): HA 3.863 3.863 4.436 -0.573 RESID 59 (V): C 174.458 174.458 175.729 -1.271 RESID 59 (V): CA 62.203 62.203 62.331 -0.128 RESID 59 (V): CB 30.998 30.998 32.282 -1.284 RESID 59 (V): H 8.897 8.897 8.831 0.066 RESID 60 (L): N 127.163 127.163 127.356 -0.193 RESID 60 (L): HA 4.296 4.296 4.309 -0.013 RESID 60 (L): C 178.289 178.289 176.376 1.913 RESID 60 (L): CA 56.054 56.054 56.007 0.048 RESID 60 (L): CB 42.612 42.612 42.998 -0.386 RESID 60 (L): H 9.213 9.213 8.691 0.522 RESID 61 (A): N 118.886 118.886 117.409 1.477 RESID 61 (A): HA 4.954 4.954 5.053 -0.099 RESID 61 (A): C 175.288 175.288 175.236 0.052 RESID 61 (A): CA 52.279 52.279 50.530 1.749 RESID 61 (A): CB 22.096 22.096 22.342 -0.246 RESID 61 (A): H 7.741 7.741 7.345 0.396 RESID 62 (V): N 119.929 119.929 119.941 -0.012 RESID 62 (V): HA 4.450 4.450 4.304 0.146 RESID 62 (V): C 175.323 175.323 176.052 -0.729 RESID 62 (V): CA 60.418 60.418 60.932 -0.514 RESID 62 (V): CB 34.050 34.050 33.633 0.417 RESID 62 (V): H 8.256 8.256 8.688 -0.432 RESID 63 (N): N 128.933 128.933 127.318 1.615 RESID 63 (N): HA 4.545 4.545 4.422 0.123 RESID 63 (N): C 175.197 175.197 175.196 0.001 RESID 63 (N): CA 54.168 54.168 54.420 -0.252 RESID 63 (N): CB 36.896 36.896 37.998 -1.102 RESID 63 (N): H 10.392 10.392 9.419 0.973 RESID 64 (G): N 103.413 103.413 102.515 0.898 RESID 64 (G): C 173.872 173.872 174.402 -0.530 RESID 64 (G): CA 45.171 45.171 44.974 0.197 RESID 64 (G): H 9.085 9.085 8.430 0.655 RESID 65 (V): N 123.643 123.643 124.144 -0.501 RESID 65 (V): HA 3.948 3.948 4.020 -0.072 RESID 65 (V): C 175.645 175.645 175.598 0.047 RESID 65 (V): CA 62.136 62.136 62.154 -0.018 RESID 65 (V): CB 31.640 31.640 31.724 -0.084 RESID 65 (V): H 8.028 8.028 7.895 0.133 RESID 66 (S): N 120.923 120.923 123.400 -2.477 RESID 66 (S): HA 4.334 4.334 4.197 0.137 RESID 66 (S): C 176.388 176.388 174.282 2.106 RESID 66 (S): CA 58.342 58.342 59.433 -1.091 RESID 66 (S): CB 63.562 63.562 63.521 0.041 RESID 66 (S): H 8.647 8.647 8.656 -0.009 RESID 67 (L): N 125.116 125.116 127.411 -2.295 RESID 67 (L): HA 4.438 4.438 4.663 -0.225 RESID 67 (L): C 176.462 176.462 176.181 0.281 RESID 67 (L): CA 53.732 53.732 53.978 -0.246 RESID 67 (L): CB 40.890 40.890 43.031 -2.141 RESID 67 (L): H 8.292 8.292 8.984 -0.692 RESID 68 (E): N 123.552 123.552 120.113 3.439 RESID 68 (E): HA 4.035 4.035 4.140 -0.105 RESID 68 (E): C 177.767 177.767 177.428 0.339 RESID 68 (E): CA 58.571 58.571 58.059 0.511 RESID 68 (E): CB 29.052 29.052 29.167 -0.115 RESID 68 (E): H 8.305 8.305 7.520 0.785 RESID 69 (G): N 115.496 115.496 113.302 2.194 RESID 69 (G): C 173.618 173.618 174.347 -0.729 RESID 69 (G): CA 45.396 45.396 45.011 0.385 RESID 69 (G): H 8.977 8.977 8.900 0.077 RESID 70 (A): N 121.999 121.999 123.933 -1.934 RESID 70 (A): HA 4.502 4.502 4.513 -0.011 RESID 70 (A): C 179.820 179.820 176.276 3.544 RESID 70 (A): CA 52.415 52.415 51.828 0.587 RESID 70 (A): CB 19.638 19.638 19.625 0.014 RESID 70 (A): H 7.807 7.807 7.977 -0.170 RESID 71 (T): N 111.294 111.294 112.254 -0.960 RESID 71 (T): HA 4.515 4.515 4.386 0.129 RESID 71 (T): C 174.717 174.717 175.886 -1.169 RESID 71 (T): CA 60.692 60.692 61.102 -0.410 RESID 71 (T): CB 71.274 71.274 70.462 0.812 RESID 71 (T): H 8.222 8.222 8.010 0.212 RESID 72 (H): N 121.871 121.871 119.048 2.823 RESID 72 (H): HA 3.860 3.860 4.198 -0.338 RESID 72 (H): C 176.702 176.702 177.508 -0.806 RESID 72 (H): CA 61.983 61.983 59.674 2.309 RESID 72 (H): CB 30.047 30.047 29.073 0.974 RESID 72 (H): H 9.217 9.217 8.677 0.540 RESID 73 (K): N 116.941 116.941 119.539 -2.598 RESID 73 (K): HA 3.824 3.824 3.826 -0.002 RESID 73 (K): C 178.288 178.288 178.988 -0.700 RESID 73 (K): CA 59.350 59.350 59.512 -0.162 RESID 73 (K): CB 32.811 32.811 31.962 0.849 RESID 73 (K): H 8.429 8.429 7.651 0.778 RESID 74 (Q): N 116.915 116.915 117.543 -0.628 RESID 74 (Q): HA 3.869 3.869 3.980 -0.111 RESID 74 (Q): C 179.732 179.732 178.621 1.111 RESID 74 (Q): CA 58.599 58.599 58.537 0.062 RESID 74 (Q): CB 28.351 28.351 28.275 0.076 RESID 74 (Q): H 7.660 7.660 7.664 -0.004 RESID 75 (A): N 122.673 122.673 122.848 -0.175 RESID 75 (A): HA 3.788 3.788 3.969 -0.181 RESID 75 (A): C 179.078 179.078 179.766 -0.688 RESID 75 (A): CA 55.566 55.566 55.242 0.324 RESID 75 (A): CB 18.851 18.851 18.362 0.489 RESID 75 (A): H 8.379 8.379 8.470 -0.091 RESID 76 (V): N 112.831 112.831 117.696 -4.865 RESID 76 (V): HA 3.505 3.505 3.729 -0.224 RESID 76 (V): CA 65.895 65.895 66.549 -0.654 RESID 76 (V): CB 30.691 30.691 31.525 -0.834 RESID 76 (V): H 8.239 8.239 7.742 0.497 RESID 77 (C): C 177.150 177.150 176.896 0.254 RESID 77 (C): CA 60.391 60.391 63.312 -2.921 RESID 77 (C): CB 35.782 35.782 25.601 10.181 RESID 78 (T): N 117.507 117.507 115.812 1.695 RESID 78 (T): HA 3.858 3.858 3.956 -0.098 RESID 78 (T): C 176.460 176.460 175.910 0.550 RESID 78 (T): CA 67.123 67.123 66.167 0.956 RESID 78 (T): CB 68.123 68.123 68.704 -0.581 RESID 78 (T): H 8.015 8.015 8.225 -0.210 RESID 79 (L): N 119.666 119.666 119.680 -0.014 RESID 79 (L): HA 3.750 3.750 4.026 -0.276 RESID 79 (L): CA 58.190 58.190 57.062 1.128 RESID 79 (L): CB 42.072 42.072 41.930 0.142 RESID 79 (L): H 7.984 7.984 7.296 0.688 RESID 80 (R): HA 4.197 4.197 4.156 0.041 RESID 80 (R): C 177.750 177.750 178.652 -0.902 RESID 80 (R): CA 58.307 58.307 57.072 1.236 RESID 80 (R): CB 30.092 30.092 30.264 -0.172 RESID 81 (N): N 119.843 119.843 118.700 1.143 RESID 81 (N): HA 4.984 4.984 4.639 0.345 RESID 81 (N): C 174.819 174.819 174.852 -0.033 RESID 81 (N): CA 53.113 53.113 53.685 -0.572 RESID 81 (N): CB 37.668 37.668 36.668 1.000 RESID 81 (N): H 7.648 7.648 7.960 -0.312 RESID 82 (T): N 109.907 109.907 110.454 -0.547 RESID 82 (T): HA 4.447 4.447 4.712 -0.265 RESID 82 (T): C 175.114 175.114 174.355 0.759 RESID 82 (T): CA 59.944 59.944 59.990 -0.046 RESID 82 (T): CB 72.611 72.611 71.657 0.954 RESID 82 (T): H 7.668 7.668 7.803 -0.135 RESID 83 (G): N 109.505 109.505 106.499 3.006 RESID 83 (G): C 173.467 173.467 175.152 -1.685 RESID 83 (G): CA 44.092 44.092 44.161 -0.069 RESID 83 (G): H 8.421 8.421 8.507 -0.086 RESID 84 (Q): N 117.276 117.276 119.326 -2.050 RESID 84 (Q): HA 3.963 3.963 4.073 -0.110 RESID 84 (Q): C 175.254 175.254 176.206 -0.952 RESID 84 (Q): CA 58.443 58.443 58.675 -0.232 RESID 84 (Q): CB 28.973 28.973 28.977 -0.004 RESID 84 (Q): H 8.224 8.224 8.604 -0.380 RESID 85 (V): N 116.186 116.186 115.856 0.330 RESID 85 (V): HA 4.654 4.654 4.225 0.429 RESID 85 (V): C 175.879 175.879 174.946 0.933 RESID 85 (V): CA 61.298 61.298 61.654 -0.356 RESID 85 (V): CB 33.130 33.130 33.172 -0.042 RESID 85 (V): H 7.699 7.699 7.682 0.017 RESID 86 (V): N 128.499 128.499 124.220 4.279 RESID 86 (V): HA 4.447 4.447 4.416 0.031 RESID 86 (V): C 173.365 173.365 174.323 -0.958 RESID 86 (V): CA 60.965 60.965 60.723 0.242 RESID 86 (V): CB 34.987 34.987 34.049 0.938 RESID 86 (V): H 9.043 9.043 9.058 -0.015 RESID 87 (H): N 126.357 126.357 124.474 1.883 RESID 87 (H): HA 4.996 4.996 5.718 -0.722 RESID 87 (H): C 174.387 174.387 174.738 -0.351 RESID 87 (H): CA 55.802 55.802 54.646 1.156 RESID 87 (H): CB 31.179 31.179 31.659 -0.480 RESID 87 (H): H 8.855 8.855 8.851 0.004 RESID 88 (L): N 126.780 126.780 119.015 7.765 RESID 88 (L): HA 4.960 4.960 5.016 -0.056 RESID 88 (L): C 173.365 173.365 174.291 -0.926 RESID 88 (L): CA 53.494 53.494 54.086 -0.591 RESID 88 (L): CB 45.187 45.187 45.209 -0.022 RESID 88 (L): H 9.016 9.016 8.328 0.688 RESID 89 (L): N 124.435 124.435 122.722 1.713 RESID 89 (L): HA 4.721 4.721 4.726 -0.005 RESID 89 (L): C 175.213 175.213 176.407 -1.194 RESID 89 (L): CA 53.661 53.661 54.457 -0.796 RESID 89 (L): CB 45.391 45.391 42.334 3.057 RESID 89 (L): H 7.965 7.965 8.016 -0.051 RESID 90 (L): N 127.444 127.444 121.744 5.700 RESID 90 (L): HA 5.283 5.283 5.107 0.176 RESID 90 (L): C 173.560 173.560 175.816 -2.256 RESID 90 (L): CA 54.088 54.088 52.256 1.832 RESID 90 (L): CB 45.956 45.956 42.939 3.017 RESID 90 (L): H 8.909 8.909 8.608 0.301 RESID 91 (E): N 118.954 118.954 120.749 -1.795 RESID 91 (E): HA 5.062 5.062 4.921 0.141 RESID 91 (E): C 176.652 176.652 176.045 0.607 RESID 91 (E): CA 53.787 53.787 54.335 -0.548 RESID 91 (E): CB 33.846 33.846 33.248 0.598 RESID 91 (E): H 8.813 8.813 8.972 -0.159 RESID 92 (K): N 129.055 129.055 126.435 2.620 RESID 92 (K): HA 4.387 4.387 4.500 -0.113 RESID 92 (K): C 178.000 178.000 177.442 0.558 RESID 92 (K): CA 56.262 56.262 56.642 -0.380 RESID 92 (K): CB 32.071 32.071 32.905 -0.834 RESID 92 (K): H 9.362 9.362 8.531 0.831 RESID 93 (G): N 117.893 117.893 109.058 8.835 RESID 93 (G): C 173.147 173.147 172.867 0.280 RESID 93 (G): CA 45.173 45.173 43.605 1.568 RESID 93 (G): H 9.698 9.698 8.966 0.732 RESID 94 (Q): N 116.797 116.797 118.274 -1.477 RESID 94 (Q): HA 4.262 4.262 4.316 -0.054 RESID 94 (Q): C 175.942 175.942 174.705 1.237 RESID 94 (Q): CA 55.514 55.514 56.267 -0.753 RESID 94 (Q): CB 29.688 29.688 28.811 0.877 RESID 94 (Q): H 8.252 8.252 8.640 -0.388 RESID 95 (S): N 118.117 118.117 119.101 -0.984 RESID 95 (S): HA 4.658 4.658 4.979 -0.321 RESID 95 (S): CA 56.588 56.588 56.114 0.474 RESID 95 (S): CB 63.194 63.194 63.697 -0.503 RESID 95 (S): H 8.377 8.377 8.375 0.002 RESID 96 (P): HA 4.477 4.477 4.221 0.256 RESID 96 (P): C 176.291 176.291 177.377 -1.086 RESID 96 (P): CA 63.511 63.511 62.743 0.768 RESID 96 (P): CB 31.953 31.953 31.936 0.017 N HA C CA CB H RESID 3 (K): 4.185 -0.031 ----- -0.182 -1.006 0.746 RESID 4 (P): ----- -0.155 0.113 0.398 0.443 ----- RESID 5 (G): 0.031 ----- -0.054 0.202 ----- 0.668 RESID 6 (D): -0.168 -0.076 -0.043 0.883 -0.473 0.430 RESID 7 (I): -1.745 0.364 0.780 0.217 0.377 0.053 RESID 8 (F): 0.582 -0.004 -2.288 -0.033 -0.053 0.935 RESID 9 (E): -1.480 0.724 0.139 -1.178 1.243 -0.018 RESID 10 (V): 1.990 -0.487 -0.773 1.186 0.911 0.450 RESID 11 (E): 4.256 0.048 -0.915 0.166 0.041 -0.550 RESID 12 (L): 1.168 0.040 -1.284 -0.941 -0.516 -0.111 RESID 13 (A): 1.172 0.721 0.434 -2.015 -0.208 -0.003 RESID 14 (K): -1.430 -0.328 0.274 0.261 1.351 0.396 RESID 15 (N): 0.580 0.490 ----- -1.194 2.246 -0.197 RESID 16 (D): ----- -0.017 -0.174 0.344 -0.218 ----- RESID 17 (N): -3.310 -0.081 0.733 -0.647 -0.268 0.198 RESID 18 (S): -2.558 0.276 ----- -0.643 0.945 0.382 RESID 19 (L): ----- -0.749 1.508 2.059 -0.678 ----- RESID 20 (G): -1.952 ----- 3.031 1.648 ----- 0.358 RESID 21 (I): -7.881 -0.126 0.769 2.019 1.677 -0.249 RESID 22 (C): 2.970 ----- 3.195 -3.724 7.040 0.077 RESID 23 (V): -3.681 0.335 0.363 -1.008 -0.243 -0.582 RESID 24 (T): 1.613 0.325 -0.340 -1.020 0.939 1.032 RESID 25 (G): 2.099 ----- 1.106 0.150 ----- 0.119 RESID 26 (G): -0.091 ----- 1.067 -1.673 ----- -0.324 RESID 27 (V): -7.174 0.280 -0.572 0.540 1.766 -0.400 RESID 28 (N): 6.419 0.291 -0.564 -0.659 1.095 0.011 RESID 29 (T): 0.361 0.529 ----- -0.680 1.862 0.202 RESID 30 (S): -0.669 0.322 -0.218 -1.901 0.558 -0.137 RESID 31 (V): 2.570 -0.132 0.280 0.312 -0.224 -0.058 RESID 32 (R): -1.510 -0.193 ----- 0.064 0.119 -0.208 RESID 33 (H): ----- 0.070 -0.192 1.532 -1.344 ----- RESID 34 (G): 0.982 ----- 1.768 0.950 ----- 0.898 RESID 35 (G): -1.599 ----- -2.015 1.147 ----- 0.012 RESID 36 (I): -0.505 -0.225 -0.344 -1.990 -5.184 0.109 RESID 37 (Y): -0.566 -0.063 1.238 2.067 2.170 0.195 RESID 38 (V): -0.512 -0.507 -0.775 1.736 0.584 0.358 RESID 39 (K): 4.401 0.219 -0.784 -1.763 1.391 1.320 RESID 40 (A): -0.451 -0.088 0.169 -0.187 0.857 0.370 RESID 41 (V): -0.118 -0.056 -0.297 0.270 -1.575 0.309 RESID 42 (I): 3.844 -0.375 ----- 1.402 1.189 -0.495 RESID 43 (P): ----- -0.043 0.796 1.526 -0.843 ----- RESID 44 (Q): 3.110 -0.170 0.055 1.035 -1.203 0.660 RESID 45 (G): 1.511 ----- 0.355 1.327 ----- 0.554 RESID 46 (A): -2.048 0.051 1.669 -0.043 0.090 0.204 RESID 47 (A): -2.926 0.128 0.958 -0.298 0.747 -0.534 RESID 48 (E): 5.003 -0.207 -0.513 1.232 0.625 0.844 RESID 49 (S): -0.246 -0.074 -1.254 0.602 -0.442 -0.109 RESID 50 (D): 0.459 -0.166 0.404 2.332 2.356 -0.547 RESID 51 (G): -4.284 ----- 0.080 0.602 ----- -0.721 RESID 52 (R): -0.693 -0.078 0.836 2.242 2.193 0.239 RESID 53 (I): 0.846 -0.037 -0.250 0.773 -1.655 0.632 RESID 54 (H): 0.046 -0.129 -1.070 1.004 -0.675 0.745 RESID 55 (K): -0.264 -0.678 -0.491 0.736 -0.345 0.163 RESID 56 (G): 2.728 ----- -0.675 -0.141 ----- 0.291 RESID 57 (D): -2.780 -0.123 -0.700 0.369 -0.387 0.375 RESID 58 (R): 5.927 -0.589 0.463 0.190 -0.438 0.279 RESID 59 (V): 6.496 -0.573 -1.271 -0.128 -1.284 0.066 RESID 60 (L): -0.193 -0.013 1.913 0.048 -0.386 0.522 RESID 61 (A): 1.477 -0.099 0.052 1.749 -0.246 0.396 RESID 62 (V): -0.012 0.146 -0.729 -0.514 0.417 -0.432 RESID 63 (N): 1.615 0.123 0.001 -0.252 -1.102 0.973 RESID 64 (G): 0.898 ----- -0.530 0.197 ----- 0.655 RESID 65 (V): -0.501 -0.072 0.047 -0.018 -0.084 0.133 RESID 66 (S): -2.477 0.137 2.106 -1.091 0.041 -0.009 RESID 67 (L): -2.295 -0.225 0.281 -0.246 -2.141 -0.692 RESID 68 (E): 3.439 -0.105 0.339 0.511 -0.115 0.785 RESID 69 (G): 2.194 ----- -0.729 0.385 ----- 0.077 RESID 70 (A): -1.934 -0.011 3.544 0.587 0.014 -0.170 RESID 71 (T): -0.960 0.129 -1.169 -0.410 0.812 0.212 RESID 72 (H): 2.823 -0.338 -0.806 2.309 0.974 0.540 RESID 73 (K): -2.598 -0.002 -0.700 -0.162 0.849 0.778 RESID 74 (Q): -0.628 -0.111 1.111 0.062 0.076 -0.004 RESID 75 (A): -0.175 -0.181 -0.688 0.324 0.489 -0.091 RESID 76 (V): -4.865 -0.224 ----- -0.654 -0.834 0.497 RESID 77 (C): ----- ----- 0.254 -2.921 10.181 ----- RESID 78 (T): 1.695 -0.098 0.550 0.956 -0.581 -0.210 RESID 79 (L): -0.014 -0.276 ----- 1.128 0.142 0.688 RESID 80 (R): ----- 0.041 -0.902 1.236 -0.172 ----- RESID 81 (N): 1.143 0.345 -0.033 -0.572 1.000 -0.312 RESID 82 (T): -0.547 -0.265 0.759 -0.046 0.954 -0.135 RESID 83 (G): 3.006 ----- -1.685 -0.069 ----- -0.086 RESID 84 (Q): -2.050 -0.110 -0.952 -0.232 -0.004 -0.380 RESID 85 (V): 0.330 0.429 0.933 -0.356 -0.042 0.017 RESID 86 (V): 4.279 0.031 -0.958 0.242 0.938 -0.015 RESID 87 (H): 1.883 -0.722 -0.351 1.156 -0.480 0.004 RESID 88 (L): 7.765 -0.056 -0.926 -0.591 -0.022 0.688 RESID 89 (L): 1.713 -0.005 -1.194 -0.796 3.057 -0.051 RESID 90 (L): 5.700 0.176 -2.256 1.832 3.017 0.301 RESID 91 (E): -1.795 0.141 0.607 -0.548 0.598 -0.159 RESID 92 (K): 2.620 -0.113 0.558 -0.380 -0.834 0.831 RESID 93 (G): 8.835 ----- 0.280 1.568 ----- 0.732 RESID 94 (Q): -1.477 -0.054 1.237 -0.753 0.877 -0.388 RESID 95 (S): -0.984 -0.321 ----- 0.474 -0.503 0.002 RESID 96 (P): ----- 0.256 -1.086 0.768 0.017 ----- DATA CS_STAT_INFO N RMS: 2.993 ppm Count: 86 Average Difference: -0.496 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 106 Average Difference: -0.005 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 86 Average Difference: -0.042 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 95 Average Difference: -0.178 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.817 ppm Count: 82 Average Difference: -0.390 +/- 1.785 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 86 Average Difference: -0.176 +/- 0.441 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.599 -0.125 RESID 2 (P): C 175.857 175.857 175.643 0.214 RESID 2 (P): CA 62.843 62.843 62.645 0.198 RESID 2 (P): CB 32.268 32.268 32.435 -0.167 RESID 3 (K): N 124.698 124.698 119.816 4.882 RESID 3 (K): HA 4.590 4.590 4.673 -0.083 RESID 3 (K): CA 53.618 53.618 53.578 0.040 RESID 3 (K): CB 31.556 31.556 32.239 -0.683 RESID 3 (K): H 8.952 8.952 8.041 0.911 RESID 4 (P): HA 3.944 3.944 4.078 -0.134 RESID 4 (P): C 177.504 177.504 177.119 0.385 RESID 4 (P): CA 64.544 64.544 64.006 0.538 RESID 4 (P): CB 31.770 31.770 31.170 0.600 RESID 5 (G): N 113.728 113.728 113.662 0.066 RESID 5 (G): C 174.146 174.146 174.027 0.119 RESID 5 (G): CA 45.033 45.033 44.726 0.307 RESID 5 (G): H 9.011 9.011 8.526 0.485 RESID 6 (D): N 121.776 121.776 122.267 -0.491 RESID 6 (D): HA 4.670 4.670 4.709 -0.039 RESID 6 (D): C 175.673 175.673 175.793 -0.120 RESID 6 (D): CA 54.918 54.918 54.231 0.687 RESID 6 (D): CB 41.446 41.446 41.954 -0.508 RESID 6 (D): H 8.468 8.468 7.865 0.603 RESID 7 (I): N 121.570 121.570 124.269 -2.699 RESID 7 (I): HA 5.331 5.331 5.122 0.209 RESID 7 (I): C 176.824 176.824 176.012 0.812 RESID 7 (I): CA 59.601 59.601 60.613 -1.012 RESID 7 (I): CB 38.254 38.254 38.728 -0.474 RESID 7 (I): H 8.362 8.362 8.356 0.006 RESID 8 (F): N 125.816 125.816 125.537 0.279 RESID 8 (F): HA 5.072 5.072 5.105 -0.033 RESID 8 (F): C 171.149 171.149 173.519 -2.370 RESID 8 (F): CA 55.529 55.529 55.230 0.299 RESID 8 (F): CB 41.312 41.312 41.113 0.199 RESID 8 (F): H 9.476 9.476 8.802 0.674 RESID 9 (E): N 118.961 118.961 119.382 -0.421 RESID 9 (E): HA 5.213 5.213 4.511 0.702 RESID 9 (E): C 175.995 175.995 176.108 -0.113 RESID 9 (E): CA 53.989 53.989 55.064 -1.075 RESID 9 (E): CB 33.428 33.428 31.945 1.484 RESID 9 (E): H 8.490 8.490 8.470 0.020 RESID 10 (V): N 119.964 119.964 116.576 3.388 RESID 10 (V): HA 4.137 4.137 4.491 -0.354 RESID 10 (V): C 173.221 173.221 173.790 -0.569 RESID 10 (V): CA 61.091 61.091 59.498 1.593 RESID 10 (V): CB 36.766 36.766 34.914 1.852 RESID 10 (V): H 8.577 8.577 7.812 0.765 RESID 11 (E): N 126.219 126.219 124.132 2.087 RESID 11 (E): HA 4.955 4.955 4.920 0.035 RESID 11 (E): C 174.538 174.538 175.201 -0.663 RESID 11 (E): CA 54.862 54.862 54.336 0.526 RESID 11 (E): CB 30.836 30.836 30.234 0.602 RESID 11 (E): H 7.794 7.794 8.231 -0.437 RESID 12 (L): N 126.212 126.212 126.698 -0.486 RESID 12 (L): HA 4.646 4.646 4.644 0.002 RESID 12 (L): C 173.916 173.916 174.580 -0.664 RESID 12 (L): CA 53.137 53.137 54.347 -1.210 RESID 12 (L): CB 46.126 46.126 46.574 -0.448 RESID 12 (L): H 8.848 8.848 8.711 0.137 RESID 13 (A): N 126.357 126.357 127.006 -0.649 RESID 13 (A): HA 5.095 5.095 4.471 0.624 RESID 13 (A): C 177.352 177.352 176.377 0.975 RESID 13 (A): CA 49.920 49.920 51.708 -1.788 RESID 13 (A): CB 19.377 19.377 19.927 -0.550 RESID 13 (A): H 8.494 8.494 8.747 -0.253 RESID 14 (K): N 120.000 120.000 120.575 -0.575 RESID 14 (K): HA 3.752 3.752 4.160 -0.408 RESID 14 (K): C 176.313 176.313 176.313 0.000 RESID 14 (K): CA 57.762 57.762 57.836 -0.074 RESID 14 (K): CB 34.469 34.469 33.327 1.142 RESID 14 (K): H 8.496 8.496 8.022 0.474 RESID 15 (N): N 117.473 117.473 117.328 0.145 RESID 15 (N): HA 4.917 4.917 4.436 0.481 RESID 15 (N): CA 52.487 52.487 53.535 -1.048 RESID 15 (N): CB 40.684 40.684 38.524 2.160 RESID 15 (N): H 8.079 8.079 8.170 -0.091 RESID 16 (D): HA 4.259 4.259 4.306 -0.047 RESID 16 (D): C 175.515 175.515 175.722 -0.207 RESID 16 (D): CA 55.520 55.520 55.558 -0.038 RESID 16 (D): CB 39.303 39.303 40.148 -0.844 RESID 17 (N): N 110.160 110.160 111.067 -0.907 RESID 17 (N): HA 4.232 4.232 4.203 0.029 RESID 17 (N): C 174.550 174.550 174.334 0.216 RESID 17 (N): CA 54.349 54.349 55.131 -0.782 RESID 17 (N): CB 38.455 38.455 37.922 0.533 RESID 17 (N): H 8.959 8.959 8.671 0.288 RESID 18 (S): N 112.013 112.013 115.538 -3.525 RESID 18 (S): HA 4.976 4.976 4.544 0.432 RESID 18 (S): CA 56.519 56.519 58.810 -2.292 RESID 18 (S): CB 65.053 65.053 63.991 1.062 RESID 18 (S): H 7.892 7.892 7.533 0.359 RESID 19 (L): HA 4.256 4.256 4.888 -0.632 RESID 19 (L): C 176.996 176.996 176.070 0.926 RESID 19 (L): CA 55.945 55.945 54.529 1.416 RESID 19 (L): CB 43.178 43.178 43.097 0.081 RESID 20 (G): N 105.651 105.651 107.284 -1.633 RESID 20 (G): C 176.218 176.218 173.158 3.060 RESID 20 (G): CA 46.868 46.868 44.644 2.224 RESID 20 (G): H 8.804 8.804 8.209 0.595 RESID 21 (I): N 115.348 115.348 119.464 -4.116 RESID 21 (I): HA 4.842 4.842 4.862 -0.020 RESID 21 (I): C 175.987 175.987 176.039 -0.052 RESID 21 (I): CA 59.795 59.795 58.761 1.034 RESID 21 (I): CB 42.334 42.334 39.761 2.573 RESID 21 (I): H 7.775 7.775 7.724 0.051 RESID 22 (C): N 123.503 123.503 120.871 2.632 RESID 22 (C): C 176.187 176.187 173.658 2.529 RESID 22 (C): CA 53.779 53.779 57.651 -3.872 RESID 22 (C): CB 36.527 36.527 29.095 7.432 RESID 22 (C): H 8.533 8.533 8.525 0.008 RESID 23 (V): N 114.882 114.882 115.766 -0.884 RESID 23 (V): HA 5.448 5.448 5.271 0.177 RESID 23 (V): C 174.219 174.219 174.128 0.091 RESID 23 (V): CA 59.422 59.422 60.252 -0.830 RESID 23 (V): CB 35.094 35.094 35.472 -0.378 RESID 23 (V): H 7.720 7.720 8.414 -0.694 RESID 24 (T): N 115.462 115.462 113.962 1.500 RESID 24 (T): HA 4.691 4.691 4.694 -0.003 RESID 24 (T): C 171.649 171.649 173.192 -1.543 RESID 24 (T): CA 59.560 59.560 59.992 -0.432 RESID 24 (T): CB 70.573 70.573 70.247 0.326 RESID 24 (T): H 9.175 9.175 8.364 0.811 RESID 25 (G): N 111.734 111.734 110.659 1.075 RESID 25 (G): C 174.216 174.216 173.451 0.765 RESID 25 (G): CA 44.664 44.664 44.612 0.052 RESID 25 (G): H 8.323 8.323 8.366 -0.043 RESID 26 (G): N 107.524 107.524 107.648 -0.124 RESID 26 (G): C 176.306 176.306 174.548 1.758 RESID 26 (G): CA 43.770 43.770 45.409 -1.639 RESID 26 (G): H 7.541 7.541 7.797 -0.256 RESID 27 (V): N 116.903 116.903 123.216 -6.313 RESID 27 (V): HA 4.128 4.128 4.050 0.078 RESID 27 (V): C 175.716 175.716 176.745 -1.029 RESID 27 (V): CA 63.894 63.894 62.917 0.977 RESID 27 (V): CB 31.963 31.963 30.948 1.015 RESID 27 (V): H 8.055 8.055 8.172 -0.117 RESID 28 (N): N 117.840 117.840 113.654 4.186 RESID 28 (N): HA 4.803 4.803 4.359 0.444 RESID 28 (N): C 174.846 174.846 174.902 -0.056 RESID 28 (N): CA 53.480 53.480 54.009 -0.529 RESID 28 (N): CB 37.754 37.754 37.392 0.362 RESID 28 (N): H 8.779 8.779 8.674 0.105 RESID 29 (T): N 111.408 111.408 110.063 1.345 RESID 29 (T): HA 4.690 4.690 4.218 0.472 RESID 29 (T): CA 61.624 61.624 61.693 -0.069 RESID 29 (T): CB 70.939 70.939 69.171 1.768 RESID 29 (T): H 7.857 7.857 7.552 0.305 RESID 30 (S): N 113.816 113.816 114.433 -0.617 RESID 30 (S): HA 4.537 4.537 4.189 0.348 RESID 30 (S): C 174.867 174.867 174.638 0.229 RESID 30 (S): CA 58.369 58.369 59.346 -0.977 RESID 30 (S): CB 63.547 63.547 62.913 0.634 RESID 30 (S): H 8.438 8.438 8.513 -0.075 RESID 31 (V): N 118.013 118.013 116.469 1.544 RESID 31 (V): HA 4.098 4.098 3.659 0.439 RESID 31 (V): C 176.528 176.528 175.929 0.599 RESID 31 (V): CA 62.070 62.070 61.987 0.083 RESID 31 (V): CB 32.507 32.507 32.048 0.459 RESID 31 (V): H 7.567 7.567 7.233 0.334 RESID 32 (R): N 124.719 124.719 127.072 -2.353 RESID 32 (R): HA 4.007 4.007 4.035 -0.028 RESID 32 (R): CA 58.009 58.009 58.703 -0.694 RESID 32 (R): CB 29.571 29.571 30.381 -0.810 RESID 32 (R): H 8.501 8.501 8.588 -0.087 RESID 33 (H): HA 4.577 4.577 4.508 0.069 RESID 33 (H): C 175.064 175.064 175.886 -0.822 RESID 33 (H): CA 56.814 56.814 56.678 0.136 RESID 33 (H): CB 29.091 29.091 30.486 -1.395 RESID 34 (G): N 109.357 109.357 105.622 3.735 RESID 34 (G): C 174.616 174.616 173.965 0.651 RESID 34 (G): CA 46.594 46.594 45.177 1.417 RESID 34 (G): H 8.469 8.469 8.597 -0.128 RESID 35 (G): N 104.989 104.989 107.330 -2.341 RESID 35 (G): C 170.518 170.518 173.902 -3.384 RESID 35 (G): CA 44.641 44.641 43.480 1.161 RESID 35 (G): H 7.787 7.787 7.718 0.069 RESID 36 (I): N 119.808 119.808 120.151 -0.343 RESID 36 (I): HA 4.746 4.746 4.537 0.209 RESID 36 (I): C 174.616 174.616 175.287 -0.671 RESID 36 (I): CA 56.955 56.955 60.118 -3.163 RESID 36 (I): CB 35.618 35.618 37.630 -2.012 RESID 36 (I): H 8.362 8.362 7.686 0.676 RESID 37 (Y): N 123.168 123.168 126.825 -3.657 RESID 37 (Y): HA 5.268 5.268 4.627 0.641 RESID 37 (Y): C 176.069 176.069 175.543 0.526 RESID 37 (Y): CA 55.959 55.959 55.431 0.528 RESID 37 (Y): CB 42.436 42.436 40.858 1.578 RESID 37 (Y): H 8.904 8.904 9.361 -0.457 RESID 38 (V): N 120.273 120.273 122.036 -1.763 RESID 38 (V): HA 3.799 3.799 4.093 -0.294 RESID 38 (V): C 175.886 175.886 176.475 -0.589 RESID 38 (V): CA 64.084 64.084 62.605 1.479 RESID 38 (V): CB 31.444 31.444 30.852 0.592 RESID 38 (V): H 9.230 9.230 8.944 0.286 RESID 39 (K): N 133.619 133.619 129.096 4.523 RESID 39 (K): HA 4.389 4.389 4.180 0.209 RESID 39 (K): C 174.763 174.763 175.668 -0.905 RESID 39 (K): CA 56.536 56.536 57.758 -1.222 RESID 39 (K): CB 34.539 34.539 33.027 1.512 RESID 39 (K): H 9.584 9.584 8.293 1.291 RESID 40 (A): N 117.459 117.459 117.942 -0.483 RESID 40 (A): HA 4.504 4.504 4.539 -0.035 RESID 40 (A): C 174.686 174.686 174.812 -0.126 RESID 40 (A): CA 51.897 51.897 51.937 -0.040 RESID 40 (A): CB 22.245 22.245 21.227 1.018 RESID 40 (A): H 7.584 7.584 7.244 0.340 RESID 41 (V): N 120.599 120.599 121.104 -0.505 RESID 41 (V): HA 4.379 4.379 4.381 -0.002 RESID 41 (V): C 175.714 175.714 175.825 -0.111 RESID 41 (V): CA 61.149 61.149 60.949 0.200 RESID 41 (V): CB 32.506 32.506 33.959 -1.453 RESID 41 (V): H 8.747 8.747 8.502 0.245 RESID 42 (I): N 127.775 127.775 123.721 4.054 RESID 42 (I): HA 4.127 4.127 4.438 -0.311 RESID 42 (I): CA 58.826 58.826 57.431 1.395 RESID 42 (I): CB 38.216 38.216 37.184 1.032 RESID 42 (I): H 7.827 7.827 8.313 -0.486 RESID 43 (P): HA 4.475 4.475 4.522 -0.047 RESID 43 (P): C 177.234 177.234 176.675 0.559 RESID 43 (P): CA 64.177 64.177 62.617 1.560 RESID 43 (P): CB 31.801 31.801 32.575 -0.774 RESID 44 (Q): N 116.932 116.932 114.878 2.054 RESID 44 (Q): HA 3.848 3.848 3.922 -0.074 RESID 44 (Q): C 175.628 175.628 174.967 0.661 RESID 44 (Q): CA 58.141 58.141 56.569 1.572 RESID 44 (Q): CB 26.441 26.441 26.633 -0.192 RESID 44 (Q): H 9.388 9.388 8.696 0.692 RESID 45 (G): N 106.131 106.131 103.165 2.966 RESID 45 (G): C 174.404 174.404 172.782 1.622 RESID 45 (G): CA 44.658 44.658 44.850 -0.192 RESID 45 (G): H 7.875 7.875 7.468 0.407 RESID 46 (A): N 121.011 121.011 122.956 -1.945 RESID 46 (A): HA 4.051 4.051 4.114 -0.063 RESID 46 (A): C 180.673 180.673 179.089 1.584 RESID 46 (A): CA 55.045 55.045 55.367 -0.322 RESID 46 (A): CB 18.508 18.508 18.689 -0.181 RESID 46 (A): H 9.017 9.017 8.911 0.106 RESID 47 (A): N 118.848 118.848 121.608 -2.760 RESID 47 (A): HA 4.068 4.068 3.924 0.144 RESID 47 (A): C 180.699 180.699 179.783 0.916 RESID 47 (A): CA 54.917 54.917 55.173 -0.256 RESID 47 (A): CB 18.630 18.630 17.973 0.657 RESID 47 (A): H 7.754 7.754 8.176 -0.422 RESID 48 (E): N 124.400 124.400 119.486 4.914 RESID 48 (E): HA 3.823 3.823 4.031 -0.208 RESID 48 (E): C 178.174 178.174 179.114 -0.940 RESID 48 (E): CA 59.909 59.909 58.681 1.228 RESID 48 (E): CB 29.759 29.759 29.259 0.500 RESID 48 (E): H 9.317 9.317 8.543 0.774 RESID 49 (S): N 113.388 113.388 114.299 -0.911 RESID 49 (S): HA 4.100 4.100 4.221 -0.121 RESID 49 (S): C 175.693 175.693 176.604 -0.911 RESID 49 (S): CA 61.233 61.233 60.834 0.400 RESID 49 (S): CB 62.780 62.780 63.257 -0.477 RESID 49 (S): H 8.115 8.115 8.230 -0.115 RESID 50 (D): N 120.047 120.047 120.397 -0.350 RESID 50 (D): HA 4.378 4.378 4.553 -0.175 RESID 50 (D): C 177.650 177.650 177.289 0.361 RESID 50 (D): CA 57.214 57.214 54.960 2.254 RESID 50 (D): CB 44.241 44.241 42.002 2.239 RESID 50 (D): H 7.609 7.609 8.197 -0.588 RESID 51 (G): N 102.979 102.979 107.555 -4.576 RESID 51 (G): C 174.977 174.977 174.912 0.065 RESID 51 (G): CA 46.352 46.352 45.558 0.794 RESID 51 (G): H 7.372 7.372 8.109 -0.737 RESID 52 (R): N 117.579 117.579 118.723 -1.144 RESID 52 (R): HA 4.314 4.314 4.420 -0.106 RESID 52 (R): C 175.886 175.886 176.816 -0.930 RESID 52 (R): CA 57.894 57.894 57.278 0.616 RESID 52 (R): CB 33.246 33.246 31.266 1.980 RESID 52 (R): H 7.966 7.966 7.778 0.188 RESID 53 (I): N 120.155 120.155 118.497 1.658 RESID 53 (I): HA 4.236 4.236 3.925 0.311 RESID 53 (I): C 173.773 173.773 174.538 -0.765 RESID 53 (I): CA 61.405 61.405 62.321 -0.916 RESID 53 (I): CB 39.641 39.641 38.803 0.838 RESID 53 (I): H 8.225 8.225 8.117 0.108 RESID 54 (H): N 123.751 123.751 120.751 3.000 RESID 54 (H): HA 4.790 4.790 4.850 -0.060 RESID 54 (H): C 173.696 173.696 174.201 -0.505 RESID 54 (H): CA 54.844 54.844 54.290 0.554 RESID 54 (H): CB 33.566 33.566 31.979 1.587 RESID 54 (H): H 9.061 9.061 8.085 0.976 RESID 55 (K): N 120.590 120.590 120.063 0.527 RESID 55 (K): HA 3.626 3.626 4.063 -0.437 RESID 55 (K): C 176.916 176.916 177.252 -0.336 RESID 55 (K): CA 58.304 58.304 57.703 0.601 RESID 55 (K): CB 32.421 32.421 32.464 -0.043 RESID 55 (K): H 8.670 8.670 8.496 0.174 RESID 56 (G): N 114.645 114.645 112.288 2.357 RESID 56 (G): C 174.438 174.438 174.742 -0.304 RESID 56 (G): CA 44.762 44.762 44.848 -0.086 RESID 56 (G): H 9.201 9.201 8.877 0.324 RESID 57 (D): N 121.982 121.982 124.247 -2.265 RESID 57 (D): HA 4.887 4.887 4.750 0.137 RESID 57 (D): C 174.623 174.623 174.942 -0.319 RESID 57 (D): CA 55.836 55.836 55.119 0.717 RESID 57 (D): CB 41.083 41.083 41.362 -0.279 RESID 57 (D): H 8.058 8.058 7.119 0.939 RESID 58 (R): N 123.240 123.240 117.152 6.088 RESID 58 (R): HA 4.615 4.615 4.786 -0.171 RESID 58 (R): C 175.573 175.573 174.670 0.903 RESID 58 (R): CA 54.521 54.521 54.222 0.299 RESID 58 (R): CB 33.701 33.701 33.756 -0.055 RESID 58 (R): H 9.078 9.078 8.627 0.451 RESID 59 (V): N 126.202 126.202 119.712 6.490 RESID 59 (V): HA 3.863 3.863 4.344 -0.481 RESID 59 (V): C 174.458 174.458 175.494 -1.036 RESID 59 (V): CA 62.203 62.203 62.423 -0.220 RESID 59 (V): CB 30.998 30.998 32.271 -1.273 RESID 59 (V): H 8.897 8.897 8.863 0.035 RESID 60 (L): N 127.163 127.163 127.484 -0.321 RESID 60 (L): HA 4.296 4.296 4.508 -0.212 RESID 60 (L): C 178.289 178.289 175.717 2.572 RESID 60 (L): CA 56.054 56.054 56.195 -0.141 RESID 60 (L): CB 42.612 42.612 43.196 -0.584 RESID 60 (L): H 9.213 9.213 8.684 0.529 RESID 61 (A): N 118.886 118.886 117.130 1.756 RESID 61 (A): HA 4.954 4.954 4.845 0.109 RESID 61 (A): C 175.288 175.288 175.227 0.061 RESID 61 (A): CA 52.279 52.279 50.512 1.767 RESID 61 (A): CB 22.096 22.096 22.234 -0.138 RESID 61 (A): H 7.741 7.741 7.250 0.491 RESID 62 (V): N 119.929 119.929 120.207 -0.278 RESID 62 (V): HA 4.450 4.450 4.234 0.216 RESID 62 (V): C 175.323 175.323 176.134 -0.811 RESID 62 (V): CA 60.418 60.418 60.980 -0.562 RESID 62 (V): CB 34.050 34.050 33.415 0.635 RESID 62 (V): H 8.256 8.256 8.453 -0.197 RESID 63 (N): N 128.933 128.933 127.628 1.305 RESID 63 (N): HA 4.545 4.545 4.461 0.084 RESID 63 (N): C 175.197 175.197 175.292 -0.095 RESID 63 (N): CA 54.168 54.168 54.227 -0.060 RESID 63 (N): CB 36.896 36.896 37.886 -0.990 RESID 63 (N): H 10.392 10.392 9.431 0.961 RESID 64 (G): N 103.413 103.413 101.856 1.557 RESID 64 (G): C 173.872 173.872 174.282 -0.410 RESID 64 (G): CA 45.171 45.171 45.169 0.002 RESID 64 (G): H 9.085 9.085 8.537 0.548 RESID 65 (V): N 123.643 123.643 123.094 0.549 RESID 65 (V): HA 3.948 3.948 4.199 -0.251 RESID 65 (V): C 175.645 175.645 175.905 -0.260 RESID 65 (V): CA 62.136 62.136 61.137 0.999 RESID 65 (V): CB 31.640 31.640 32.620 -0.980 RESID 65 (V): H 8.028 8.028 7.894 0.134 RESID 66 (S): N 120.923 120.923 123.460 -2.537 RESID 66 (S): HA 4.334 4.334 4.198 0.136 RESID 66 (S): C 176.388 176.388 173.461 2.927 RESID 66 (S): CA 58.342 58.342 60.418 -2.076 RESID 66 (S): CB 63.562 63.562 63.485 0.077 RESID 66 (S): H 8.647 8.647 8.770 -0.123 RESID 67 (L): N 125.116 125.116 121.828 3.288 RESID 67 (L): HA 4.438 4.438 4.609 -0.171 RESID 67 (L): C 176.462 176.462 175.390 1.072 RESID 67 (L): CA 53.732 53.732 55.343 -1.611 RESID 67 (L): CB 40.890 40.890 43.442 -2.552 RESID 67 (L): H 8.292 8.292 8.751 -0.459 RESID 68 (E): N 123.552 123.552 121.078 2.474 RESID 68 (E): HA 4.035 4.035 4.026 0.009 RESID 68 (E): C 177.767 177.767 177.493 0.274 RESID 68 (E): CA 58.571 58.571 57.245 1.326 RESID 68 (E): CB 29.052 29.052 28.838 0.214 RESID 68 (E): H 8.305 8.305 7.779 0.526 RESID 69 (G): N 115.496 115.496 113.928 1.568 RESID 69 (G): C 173.618 173.618 174.207 -0.589 RESID 69 (G): CA 45.396 45.396 45.017 0.379 RESID 69 (G): H 8.977 8.977 8.517 0.460 RESID 70 (A): N 121.999 121.999 123.360 -1.361 RESID 70 (A): HA 4.502 4.502 4.614 -0.112 RESID 70 (A): C 179.820 179.820 175.951 3.869 RESID 70 (A): CA 52.415 52.415 51.434 0.981 RESID 70 (A): CB 19.638 19.638 19.802 -0.164 RESID 70 (A): H 7.807 7.807 8.126 -0.319 RESID 71 (T): N 111.294 111.294 111.001 0.293 RESID 71 (T): HA 4.515 4.515 4.386 0.129 RESID 71 (T): C 174.717 174.717 175.668 -0.951 RESID 71 (T): CA 60.692 60.692 59.723 0.969 RESID 71 (T): CB 71.274 71.274 70.549 0.725 RESID 71 (T): H 8.222 8.222 8.066 0.156 RESID 72 (H): N 121.871 121.871 121.332 0.539 RESID 72 (H): HA 3.860 3.860 4.296 -0.436 RESID 72 (H): C 176.702 176.702 177.180 -0.478 RESID 72 (H): CA 61.983 61.983 60.961 1.022 RESID 72 (H): CB 30.047 30.047 29.843 0.204 RESID 72 (H): H 9.217 9.217 8.917 0.300 RESID 73 (K): N 116.941 116.941 118.772 -1.831 RESID 73 (K): HA 3.824 3.824 4.030 -0.206 RESID 73 (K): C 178.288 178.288 179.192 -0.904 RESID 73 (K): CA 59.350 59.350 60.081 -0.731 RESID 73 (K): CB 32.811 32.811 32.234 0.577 RESID 73 (K): H 8.429 8.429 8.475 -0.046 RESID 74 (Q): N 116.915 116.915 117.884 -0.969 RESID 74 (Q): HA 3.869 3.869 3.999 -0.130 RESID 74 (Q): C 179.732 179.732 178.590 1.142 RESID 74 (Q): CA 58.599 58.599 58.584 0.015 RESID 74 (Q): CB 28.351 28.351 28.078 0.273 RESID 74 (Q): H 7.660 7.660 7.798 -0.138 RESID 75 (A): N 122.673 122.673 122.532 0.141 RESID 75 (A): HA 3.788 3.788 3.989 -0.201 RESID 75 (A): C 179.078 179.078 179.702 -0.624 RESID 75 (A): CA 55.566 55.566 55.305 0.261 RESID 75 (A): CB 18.851 18.851 18.183 0.668 RESID 75 (A): H 8.379 8.379 8.442 -0.063 RESID 76 (V): N 112.831 112.831 115.035 -2.204 RESID 76 (V): HA 3.505 3.505 3.771 -0.266 RESID 76 (V): CA 65.895 65.895 65.386 0.509 RESID 76 (V): CB 30.691 30.691 31.014 -0.323 RESID 76 (V): H 8.239 8.239 7.813 0.426 RESID 77 (C): C 177.150 177.150 176.943 0.207 RESID 77 (C): CA 60.391 60.391 62.487 -2.096 RESID 77 (C): CB 35.782 35.782 25.078 10.704 RESID 78 (T): N 117.507 117.507 116.842 0.665 RESID 78 (T): HA 3.858 3.858 4.062 -0.204 RESID 78 (T): C 176.460 176.460 175.858 0.602 RESID 78 (T): CA 67.123 67.123 66.419 0.704 RESID 78 (T): CB 68.123 68.123 68.736 -0.612 RESID 78 (T): H 8.015 8.015 8.058 -0.043 RESID 79 (L): N 119.666 119.666 119.681 -0.015 RESID 79 (L): HA 3.750 3.750 4.015 -0.265 RESID 79 (L): CA 58.190 58.190 57.289 0.901 RESID 79 (L): CB 42.072 42.072 41.981 0.091 RESID 79 (L): H 7.984 7.984 7.578 0.406 RESID 80 (R): HA 4.197 4.197 4.087 0.110 RESID 80 (R): C 177.750 177.750 178.667 -0.917 RESID 80 (R): CA 58.307 58.307 58.206 0.101 RESID 80 (R): CB 30.092 30.092 30.495 -0.403 RESID 81 (N): N 119.843 119.843 118.996 0.847 RESID 81 (N): HA 4.984 4.984 4.645 0.339 RESID 81 (N): C 174.819 174.819 174.909 -0.090 RESID 81 (N): CA 53.113 53.113 53.407 -0.294 RESID 81 (N): CB 37.668 37.668 36.946 0.723 RESID 81 (N): H 7.648 7.648 8.092 -0.444 RESID 82 (T): N 109.907 109.907 111.876 -1.969 RESID 82 (T): HA 4.447 4.447 4.650 -0.203 RESID 82 (T): C 175.114 175.114 174.160 0.954 RESID 82 (T): CA 59.944 59.944 60.484 -0.540 RESID 82 (T): CB 72.611 72.611 71.351 1.260 RESID 82 (T): H 7.668 7.668 7.697 -0.029 RESID 83 (G): N 109.505 109.505 106.480 3.025 RESID 83 (G): C 173.467 173.467 175.054 -1.587 RESID 83 (G): CA 44.092 44.092 44.163 -0.071 RESID 83 (G): H 8.421 8.421 8.265 0.156 RESID 84 (Q): N 117.276 117.276 119.553 -2.277 RESID 84 (Q): HA 3.963 3.963 4.374 -0.411 RESID 84 (Q): C 175.254 175.254 176.462 -1.208 RESID 84 (Q): CA 58.443 58.443 58.509 -0.066 RESID 84 (Q): CB 28.973 28.973 29.170 -0.197 RESID 84 (Q): H 8.224 8.224 8.588 -0.364 RESID 85 (V): N 116.186 116.186 115.753 0.433 RESID 85 (V): HA 4.654 4.654 4.088 0.566 RESID 85 (V): C 175.879 175.879 174.988 0.891 RESID 85 (V): CA 61.298 61.298 61.655 -0.357 RESID 85 (V): CB 33.130 33.130 33.446 -0.316 RESID 85 (V): H 7.699 7.699 7.713 -0.014 RESID 86 (V): N 128.499 128.499 123.064 5.435 RESID 86 (V): HA 4.447 4.447 4.425 0.022 RESID 86 (V): C 173.365 173.365 174.795 -1.430 RESID 86 (V): CA 60.965 60.965 60.605 0.360 RESID 86 (V): CB 34.987 34.987 34.595 0.392 RESID 86 (V): H 9.043 9.043 9.051 -0.008 RESID 87 (H): N 126.357 126.357 124.827 1.530 RESID 87 (H): HA 4.996 4.996 5.546 -0.550 RESID 87 (H): C 174.387 174.387 174.435 -0.048 RESID 87 (H): CA 55.802 55.802 54.824 0.978 RESID 87 (H): CB 31.179 31.179 31.605 -0.426 RESID 87 (H): H 8.855 8.855 8.812 0.043 RESID 88 (L): N 126.780 126.780 120.273 6.507 RESID 88 (L): HA 4.960 4.960 4.937 0.023 RESID 88 (L): C 173.365 173.365 174.226 -0.861 RESID 88 (L): CA 53.494 53.494 53.878 -0.384 RESID 88 (L): CB 45.187 45.187 44.735 0.452 RESID 88 (L): H 9.016 9.016 7.955 1.062 RESID 89 (L): N 124.435 124.435 123.102 1.333 RESID 89 (L): HA 4.721 4.721 4.845 -0.124 RESID 89 (L): C 175.213 175.213 176.447 -1.234 RESID 89 (L): CA 53.661 53.661 54.389 -0.728 RESID 89 (L): CB 45.391 45.391 42.129 3.262 RESID 89 (L): H 7.965 7.965 7.965 0.000 RESID 90 (L): N 127.444 127.444 121.937 5.507 RESID 90 (L): HA 5.283 5.283 5.116 0.167 RESID 90 (L): C 173.560 173.560 175.863 -2.303 RESID 90 (L): CA 54.088 54.088 52.143 1.945 RESID 90 (L): CB 45.956 45.956 43.051 2.905 RESID 90 (L): H 8.909 8.909 8.585 0.324 RESID 91 (E): N 118.954 118.954 120.327 -1.373 RESID 91 (E): HA 5.062 5.062 5.003 0.059 RESID 91 (E): C 176.652 176.652 176.052 0.600 RESID 91 (E): CA 53.787 53.787 54.169 -0.382 RESID 91 (E): CB 33.846 33.846 33.409 0.437 RESID 91 (E): H 8.813 8.813 8.899 -0.086 RESID 92 (K): N 129.055 129.055 126.028 3.027 RESID 92 (K): HA 4.387 4.387 4.618 -0.231 RESID 92 (K): C 178.000 178.000 176.840 1.160 RESID 92 (K): CA 56.262 56.262 56.305 -0.043 RESID 92 (K): CB 32.071 32.071 32.402 -0.331 RESID 92 (K): H 9.362 9.362 8.804 0.558 RESID 93 (G): N 117.893 117.893 110.484 7.409 RESID 93 (G): C 173.147 173.147 172.802 0.345 RESID 93 (G): CA 45.173 45.173 43.707 1.466 RESID 93 (G): H 9.698 9.698 9.383 0.315 RESID 94 (Q): N 116.797 116.797 117.317 -0.520 RESID 94 (Q): HA 4.262 4.262 4.660 -0.398 RESID 94 (Q): C 175.942 175.942 174.696 1.246 RESID 94 (Q): CA 55.514 55.514 54.838 0.676 RESID 94 (Q): CB 29.688 29.688 32.975 -3.288 RESID 94 (Q): H 8.252 8.252 8.393 -0.141 RESID 95 (S): N 118.117 118.117 117.694 0.423 RESID 95 (S): HA 4.658 4.658 4.827 -0.169 RESID 95 (S): CA 56.588 56.588 56.141 0.448 RESID 95 (S): CB 63.194 63.194 63.454 -0.260 RESID 95 (S): H 8.377 8.377 8.503 -0.126 RESID 96 (P): HA 4.477 4.477 4.396 0.081 RESID 96 (P): C 176.291 176.291 176.563 -0.272 RESID 96 (P): CA 63.511 63.511 62.927 0.584 RESID 96 (P): CB 31.953 31.953 31.875 0.077 N HA C CA CB H RESID 3 (K): 4.882 -0.083 ----- 0.040 -0.683 0.911 RESID 4 (P): ----- -0.134 0.385 0.538 0.600 ----- RESID 5 (G): 0.066 ----- 0.119 0.307 ----- 0.485 RESID 6 (D): -0.491 -0.039 -0.120 0.687 -0.508 0.603 RESID 7 (I): -2.699 0.209 0.812 -1.012 -0.474 0.006 RESID 8 (F): 0.279 -0.033 -2.370 0.299 0.199 0.674 RESID 9 (E): -0.421 0.702 -0.113 -1.075 1.484 0.020 RESID 10 (V): 3.388 -0.354 -0.569 1.593 1.852 0.765 RESID 11 (E): 2.087 0.035 -0.663 0.526 0.602 -0.437 RESID 12 (L): -0.486 0.002 -0.664 -1.210 -0.448 0.137 RESID 13 (A): -0.649 0.624 0.975 -1.788 -0.550 -0.253 RESID 14 (K): -0.575 -0.408 0.000 -0.074 1.142 0.474 RESID 15 (N): 0.145 0.481 ----- -1.048 2.160 -0.091 RESID 16 (D): ----- -0.047 -0.207 -0.038 -0.844 ----- RESID 17 (N): -0.907 0.029 0.216 -0.782 0.533 0.288 RESID 18 (S): -3.525 0.432 ----- -2.292 1.062 0.359 RESID 19 (L): ----- -0.632 0.926 1.416 0.081 ----- RESID 20 (G): -1.633 ----- 3.060 2.224 ----- 0.595 RESID 21 (I): -4.116 -0.020 -0.052 1.034 2.573 0.051 RESID 22 (C): 2.632 ----- 2.529 -3.872 7.432 0.008 RESID 23 (V): -0.884 0.177 0.091 -0.830 -0.378 -0.694 RESID 24 (T): 1.500 -0.003 -1.543 -0.432 0.326 0.811 RESID 25 (G): 1.075 ----- 0.765 0.052 ----- -0.043 RESID 26 (G): -0.124 ----- 1.758 -1.639 ----- -0.256 RESID 27 (V): -6.313 0.078 -1.029 0.977 1.015 -0.117 RESID 28 (N): 4.186 0.444 -0.056 -0.529 0.362 0.105 RESID 29 (T): 1.345 0.472 ----- -0.069 1.768 0.305 RESID 30 (S): -0.617 0.348 0.229 -0.977 0.634 -0.075 RESID 31 (V): 1.544 0.439 0.599 0.083 0.459 0.334 RESID 32 (R): -2.353 -0.028 ----- -0.694 -0.810 -0.087 RESID 33 (H): ----- 0.069 -0.822 0.136 -1.395 ----- RESID 34 (G): 3.735 ----- 0.651 1.417 ----- -0.128 RESID 35 (G): -2.341 ----- -3.384 1.161 ----- 0.069 RESID 36 (I): -0.343 0.209 -0.671 -3.163 -2.012 0.676 RESID 37 (Y): -3.657 0.641 0.526 0.528 1.578 -0.457 RESID 38 (V): -1.763 -0.294 -0.589 1.479 0.592 0.286 RESID 39 (K): 4.523 0.209 -0.905 -1.222 1.512 1.291 RESID 40 (A): -0.483 -0.035 -0.126 -0.040 1.018 0.340 RESID 41 (V): -0.505 -0.002 -0.111 0.200 -1.453 0.245 RESID 42 (I): 4.054 -0.311 ----- 1.395 1.032 -0.486 RESID 43 (P): ----- -0.047 0.559 1.560 -0.774 ----- RESID 44 (Q): 2.054 -0.074 0.661 1.572 -0.192 0.692 RESID 45 (G): 2.966 ----- 1.622 -0.192 ----- 0.407 RESID 46 (A): -1.945 -0.063 1.584 -0.322 -0.181 0.106 RESID 47 (A): -2.760 0.144 0.916 -0.256 0.657 -0.422 RESID 48 (E): 4.914 -0.208 -0.940 1.228 0.500 0.774 RESID 49 (S): -0.911 -0.121 -0.911 0.400 -0.477 -0.115 RESID 50 (D): -0.350 -0.175 0.361 2.254 2.239 -0.588 RESID 51 (G): -4.576 ----- 0.065 0.794 ----- -0.737 RESID 52 (R): -1.144 -0.106 -0.930 0.616 1.980 0.188 RESID 53 (I): 1.658 0.311 -0.765 -0.916 0.838 0.108 RESID 54 (H): 3.000 -0.060 -0.505 0.554 1.587 0.976 RESID 55 (K): 0.527 -0.437 -0.336 0.601 -0.043 0.174 RESID 56 (G): 2.357 ----- -0.304 -0.086 ----- 0.324 RESID 57 (D): -2.265 0.137 -0.319 0.717 -0.279 0.939 RESID 58 (R): 6.088 -0.171 0.903 0.299 -0.055 0.451 RESID 59 (V): 6.490 -0.481 -1.036 -0.220 -1.273 0.035 RESID 60 (L): -0.321 -0.212 2.572 -0.141 -0.584 0.529 RESID 61 (A): 1.756 0.109 0.061 1.767 -0.138 0.491 RESID 62 (V): -0.278 0.216 -0.811 -0.562 0.635 -0.197 RESID 63 (N): 1.305 0.084 -0.095 -0.060 -0.990 0.961 RESID 64 (G): 1.557 ----- -0.410 0.002 ----- 0.548 RESID 65 (V): 0.549 -0.251 -0.260 0.999 -0.980 0.134 RESID 66 (S): -2.537 0.136 2.927 -2.076 0.077 -0.123 RESID 67 (L): 3.288 -0.171 1.072 -1.611 -2.552 -0.459 RESID 68 (E): 2.474 0.009 0.274 1.326 0.214 0.526 RESID 69 (G): 1.568 ----- -0.589 0.379 ----- 0.460 RESID 70 (A): -1.361 -0.112 3.869 0.981 -0.164 -0.319 RESID 71 (T): 0.293 0.129 -0.951 0.969 0.725 0.156 RESID 72 (H): 0.539 -0.436 -0.478 1.022 0.204 0.300 RESID 73 (K): -1.831 -0.206 -0.904 -0.731 0.577 -0.046 RESID 74 (Q): -0.969 -0.130 1.142 0.015 0.273 -0.138 RESID 75 (A): 0.141 -0.201 -0.624 0.261 0.668 -0.063 RESID 76 (V): -2.204 -0.266 ----- 0.509 -0.323 0.426 RESID 77 (C): ----- ----- 0.207 -2.096 10.704 ----- RESID 78 (T): 0.665 -0.204 0.602 0.704 -0.612 -0.043 RESID 79 (L): -0.015 -0.265 ----- 0.901 0.091 0.406 RESID 80 (R): ----- 0.110 -0.917 0.101 -0.403 ----- RESID 81 (N): 0.847 0.339 -0.090 -0.294 0.723 -0.444 RESID 82 (T): -1.969 -0.203 0.954 -0.540 1.260 -0.029 RESID 83 (G): 3.025 ----- -1.587 -0.071 ----- 0.156 RESID 84 (Q): -2.277 -0.411 -1.208 -0.066 -0.197 -0.364 RESID 85 (V): 0.433 0.566 0.891 -0.357 -0.316 -0.014 RESID 86 (V): 5.435 0.022 -1.430 0.360 0.392 -0.008 RESID 87 (H): 1.530 -0.550 -0.048 0.978 -0.426 0.043 RESID 88 (L): 6.507 0.023 -0.861 -0.384 0.452 1.062 RESID 89 (L): 1.333 -0.124 -1.234 -0.728 3.262 0.000 RESID 90 (L): 5.507 0.167 -2.303 1.945 2.905 0.324 RESID 91 (E): -1.373 0.059 0.600 -0.382 0.437 -0.086 RESID 92 (K): 3.027 -0.231 1.160 -0.043 -0.331 0.558 RESID 93 (G): 7.409 ----- 0.345 1.466 ----- 0.315 RESID 94 (Q): -0.520 -0.398 1.246 0.676 -3.288 -0.141 RESID 95 (S): 0.423 -0.169 ----- 0.448 -0.260 -0.126 RESID 96 (P): ----- 0.081 -0.272 0.584 0.077 ----- DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 86 Average Difference: -0.589 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 106 Average Difference: -0.037 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 86 Average Difference: -0.039 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 95 Average Difference: -0.088 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.826 ppm Count: 82 Average Difference: -0.450 +/- 1.780 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 86 Average Difference: -0.172 +/- 0.420 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.388 0.086 RESID 2 (P): C 175.857 175.857 176.148 -0.291 RESID 2 (P): CA 62.843 62.843 62.275 0.568 RESID 2 (P): CB 32.268 32.268 32.381 -0.113 RESID 3 (K): N 124.698 124.698 120.572 4.126 RESID 3 (K): HA 4.590 4.590 4.597 -0.007 RESID 3 (K): CA 53.618 53.618 54.261 -0.643 RESID 3 (K): CB 31.556 31.556 31.384 0.172 RESID 3 (K): H 8.952 8.952 8.215 0.737 RESID 4 (P): HA 3.944 3.944 4.341 -0.397 RESID 4 (P): C 177.504 177.504 177.643 -0.139 RESID 4 (P): CA 64.544 64.544 63.617 0.927 RESID 4 (P): CB 31.770 31.770 31.317 0.453 RESID 5 (G): N 113.728 113.728 114.301 -0.573 RESID 5 (G): C 174.146 174.146 174.177 -0.031 RESID 5 (G): CA 45.033 45.033 45.220 -0.187 RESID 5 (G): H 9.011 9.011 8.441 0.570 RESID 6 (D): N 121.776 121.776 121.249 0.527 RESID 6 (D): HA 4.670 4.670 4.804 -0.134 RESID 6 (D): C 175.673 175.673 175.664 0.009 RESID 6 (D): CA 54.918 54.918 53.493 1.425 RESID 6 (D): CB 41.446 41.446 42.116 -0.670 RESID 6 (D): H 8.468 8.468 7.964 0.504 RESID 7 (I): N 121.570 121.570 122.594 -1.024 RESID 7 (I): HA 5.331 5.331 5.065 0.266 RESID 7 (I): C 176.824 176.824 176.163 0.661 RESID 7 (I): CA 59.601 59.601 59.315 0.286 RESID 7 (I): CB 38.254 38.254 37.796 0.458 RESID 7 (I): H 8.362 8.362 8.362 -0.000 RESID 8 (F): N 125.816 125.816 125.005 0.811 RESID 8 (F): HA 5.072 5.072 5.088 -0.016 RESID 8 (F): C 171.149 171.149 173.138 -1.989 RESID 8 (F): CA 55.529 55.529 55.343 0.186 RESID 8 (F): CB 41.312 41.312 40.987 0.325 RESID 8 (F): H 9.476 9.476 8.643 0.833 RESID 9 (E): N 118.961 118.961 121.565 -2.604 RESID 9 (E): HA 5.213 5.213 4.365 0.848 RESID 9 (E): C 175.995 175.995 175.582 0.413 RESID 9 (E): CA 53.989 53.989 55.378 -1.389 RESID 9 (E): CB 33.428 33.428 31.345 2.083 RESID 9 (E): H 8.490 8.490 8.643 -0.153 RESID 10 (V): N 119.964 119.964 118.245 1.719 RESID 10 (V): HA 4.137 4.137 4.530 -0.393 RESID 10 (V): C 173.221 173.221 173.811 -0.590 RESID 10 (V): CA 61.091 61.091 59.744 1.347 RESID 10 (V): CB 36.766 36.766 35.793 0.973 RESID 10 (V): H 8.577 8.577 8.068 0.509 RESID 11 (E): N 126.219 126.219 123.148 3.071 RESID 11 (E): HA 4.955 4.955 5.012 -0.057 RESID 11 (E): C 174.538 174.538 175.071 -0.533 RESID 11 (E): CA 54.862 54.862 54.415 0.447 RESID 11 (E): CB 30.836 30.836 30.963 -0.127 RESID 11 (E): H 7.794 7.794 8.333 -0.539 RESID 12 (L): N 126.212 126.212 125.102 1.110 RESID 12 (L): HA 4.646 4.646 4.646 -0.000 RESID 12 (L): C 173.916 173.916 175.109 -1.193 RESID 12 (L): CA 53.137 53.137 53.498 -0.361 RESID 12 (L): CB 46.126 46.126 46.305 -0.179 RESID 12 (L): H 8.848 8.848 8.779 0.069 RESID 13 (A): N 126.357 126.357 125.318 1.039 RESID 13 (A): HA 5.095 5.095 4.614 0.481 RESID 13 (A): C 177.352 177.352 176.964 0.388 RESID 13 (A): CA 49.920 49.920 51.523 -1.603 RESID 13 (A): CB 19.377 19.377 20.077 -0.700 RESID 13 (A): H 8.494 8.494 8.562 -0.068 RESID 14 (K): N 120.000 120.000 119.970 0.030 RESID 14 (K): HA 3.752 3.752 4.139 -0.387 RESID 14 (K): C 176.313 176.313 176.301 0.012 RESID 14 (K): CA 57.762 57.762 57.414 0.348 RESID 14 (K): CB 34.469 34.469 33.179 1.290 RESID 14 (K): H 8.496 8.496 8.034 0.462 RESID 15 (N): N 117.473 117.473 117.166 0.307 RESID 15 (N): HA 4.917 4.917 4.467 0.450 RESID 15 (N): CA 52.487 52.487 53.616 -1.129 RESID 15 (N): CB 40.684 40.684 38.357 2.327 RESID 15 (N): H 8.079 8.079 8.316 -0.237 RESID 16 (D): HA 4.259 4.259 4.288 -0.029 RESID 16 (D): C 175.515 175.515 175.682 -0.167 RESID 16 (D): CA 55.520 55.520 55.083 0.437 RESID 16 (D): CB 39.303 39.303 39.320 -0.017 RESID 17 (N): N 110.160 110.160 110.309 -0.149 RESID 17 (N): HA 4.232 4.232 4.293 -0.061 RESID 17 (N): C 174.550 174.550 174.667 -0.117 RESID 17 (N): CA 54.349 54.349 54.857 -0.508 RESID 17 (N): CB 38.455 38.455 38.273 0.182 RESID 17 (N): H 8.959 8.959 8.829 0.130 RESID 18 (S): N 112.013 112.013 115.477 -3.464 RESID 18 (S): HA 4.976 4.976 4.598 0.378 RESID 18 (S): CA 56.519 56.519 58.018 -1.499 RESID 18 (S): CB 65.053 65.053 63.950 1.103 RESID 18 (S): H 7.892 7.892 7.519 0.373 RESID 19 (L): HA 4.256 4.256 4.737 -0.481 RESID 19 (L): C 176.996 176.996 177.155 -0.159 RESID 19 (L): CA 55.945 55.945 54.423 1.522 RESID 19 (L): CB 43.178 43.178 43.111 0.068 RESID 20 (G): N 105.651 105.651 105.715 -0.064 RESID 20 (G): C 176.218 176.218 173.790 2.428 RESID 20 (G): CA 46.868 46.868 44.825 2.043 RESID 20 (G): H 8.804 8.804 8.191 0.613 RESID 21 (I): N 115.348 115.348 119.570 -4.222 RESID 21 (I): HA 4.842 4.842 4.295 0.547 RESID 21 (I): C 175.987 175.987 174.932 1.055 RESID 21 (I): CA 59.795 59.795 60.299 -0.504 RESID 21 (I): CB 42.334 42.334 39.586 2.748 RESID 21 (I): H 7.775 7.775 7.555 0.220 RESID 22 (C): N 123.503 123.503 120.500 3.003 RESID 22 (C): C 176.187 176.187 172.758 3.429 RESID 22 (C): CA 53.779 53.779 57.611 -3.832 RESID 22 (C): CB 36.527 36.527 30.180 6.346 RESID 22 (C): H 8.533 8.533 8.307 0.226 RESID 23 (V): N 114.882 114.882 117.789 -2.907 RESID 23 (V): HA 5.448 5.448 5.224 0.224 RESID 23 (V): C 174.219 174.219 174.052 0.167 RESID 23 (V): CA 59.422 59.422 59.642 -0.220 RESID 23 (V): CB 35.094 35.094 35.253 -0.159 RESID 23 (V): H 7.720 7.720 8.177 -0.457 RESID 24 (T): N 115.462 115.462 113.479 1.983 RESID 24 (T): HA 4.691 4.691 4.412 0.279 RESID 24 (T): C 171.649 171.649 173.201 -1.552 RESID 24 (T): CA 59.560 59.560 60.006 -0.446 RESID 24 (T): CB 70.573 70.573 69.692 0.881 RESID 24 (T): H 9.175 9.175 8.149 1.026 RESID 25 (G): N 111.734 111.734 110.947 0.787 RESID 25 (G): C 174.216 174.216 173.775 0.441 RESID 25 (G): CA 44.664 44.664 45.106 -0.442 RESID 25 (G): H 8.323 8.323 8.661 -0.338 RESID 26 (G): N 107.524 107.524 108.540 -1.016 RESID 26 (G): C 176.306 176.306 174.805 1.501 RESID 26 (G): CA 43.770 43.770 45.488 -1.718 RESID 26 (G): H 7.541 7.541 7.872 -0.331 RESID 27 (V): N 116.903 116.903 121.984 -5.081 RESID 27 (V): HA 4.128 4.128 4.107 0.021 RESID 27 (V): C 175.716 175.716 176.606 -0.890 RESID 27 (V): CA 63.894 63.894 62.911 0.983 RESID 27 (V): CB 31.963 31.963 30.954 1.009 RESID 27 (V): H 8.055 8.055 8.141 -0.086 RESID 28 (N): N 117.840 117.840 113.150 4.690 RESID 28 (N): HA 4.803 4.803 4.481 0.322 RESID 28 (N): C 174.846 174.846 174.978 -0.132 RESID 28 (N): CA 53.480 53.480 53.810 -0.330 RESID 28 (N): CB 37.754 37.754 37.504 0.250 RESID 28 (N): H 8.779 8.779 8.464 0.315 RESID 29 (T): N 111.408 111.408 110.862 0.546 RESID 29 (T): HA 4.690 4.690 4.251 0.439 RESID 29 (T): CA 61.624 61.624 62.297 -0.673 RESID 29 (T): CB 70.939 70.939 68.963 1.976 RESID 29 (T): H 7.857 7.857 7.585 0.272 RESID 30 (S): N 113.816 113.816 114.331 -0.515 RESID 30 (S): HA 4.537 4.537 4.106 0.431 RESID 30 (S): C 174.867 174.867 174.953 -0.086 RESID 30 (S): CA 58.369 58.369 60.069 -1.700 RESID 30 (S): CB 63.547 63.547 62.692 0.855 RESID 30 (S): H 8.438 8.438 8.503 -0.065 RESID 31 (V): N 118.013 118.013 117.135 0.878 RESID 31 (V): HA 4.098 4.098 3.699 0.399 RESID 31 (V): C 176.528 176.528 176.376 0.152 RESID 31 (V): CA 62.070 62.070 62.569 -0.499 RESID 31 (V): CB 32.507 32.507 32.164 0.343 RESID 31 (V): H 7.567 7.567 7.620 -0.053 RESID 32 (R): N 124.719 124.719 127.261 -2.542 RESID 32 (R): HA 4.007 4.007 3.937 0.070 RESID 32 (R): CA 58.009 58.009 59.176 -1.167 RESID 32 (R): CB 29.571 29.571 30.105 -0.534 RESID 32 (R): H 8.501 8.501 8.379 0.122 RESID 33 (H): HA 4.577 4.577 4.483 0.094 RESID 33 (H): C 175.064 175.064 174.977 0.087 RESID 33 (H): CA 56.814 56.814 56.654 0.160 RESID 33 (H): CB 29.091 29.091 30.519 -1.428 RESID 34 (G): N 109.357 109.357 106.634 2.723 RESID 34 (G): C 174.616 174.616 173.379 1.237 RESID 34 (G): CA 46.594 46.594 45.132 1.462 RESID 34 (G): H 8.469 8.469 8.394 0.075 RESID 35 (G): N 104.989 104.989 105.895 -0.906 RESID 35 (G): C 170.518 170.518 172.762 -2.244 RESID 35 (G): CA 44.641 44.641 43.897 0.744 RESID 35 (G): H 7.787 7.787 7.732 0.055 RESID 36 (I): N 119.808 119.808 120.696 -0.888 RESID 36 (I): HA 4.746 4.746 4.766 -0.020 RESID 36 (I): C 174.616 174.616 174.906 -0.290 RESID 36 (I): CA 56.955 56.955 60.464 -3.509 RESID 36 (I): CB 35.618 35.618 39.384 -3.766 RESID 36 (I): H 8.362 8.362 7.940 0.422 RESID 37 (Y): N 123.168 123.168 127.137 -3.969 RESID 37 (Y): HA 5.268 5.268 5.022 0.246 RESID 37 (Y): C 176.069 176.069 176.432 -0.363 RESID 37 (Y): CA 55.959 55.959 56.392 -0.433 RESID 37 (Y): CB 42.436 42.436 40.885 1.551 RESID 37 (Y): H 8.904 8.904 8.903 0.001 RESID 38 (V): N 120.273 120.273 122.586 -2.313 RESID 38 (V): HA 3.799 3.799 4.030 -0.231 RESID 38 (V): C 175.886 175.886 176.484 -0.598 RESID 38 (V): CA 64.084 64.084 62.837 1.247 RESID 38 (V): CB 31.444 31.444 30.716 0.728 RESID 38 (V): H 9.230 9.230 9.012 0.218 RESID 39 (K): N 133.619 133.619 130.616 3.003 RESID 39 (K): HA 4.389 4.389 4.178 0.211 RESID 39 (K): C 174.763 174.763 175.858 -1.095 RESID 39 (K): CA 56.536 56.536 57.777 -1.241 RESID 39 (K): CB 34.539 34.539 33.208 1.331 RESID 39 (K): H 9.584 9.584 8.405 1.179 RESID 40 (A): N 117.459 117.459 119.023 -1.564 RESID 40 (A): HA 4.504 4.504 4.528 -0.024 RESID 40 (A): C 174.686 174.686 174.605 0.081 RESID 40 (A): CA 51.897 51.897 52.002 -0.105 RESID 40 (A): CB 22.245 22.245 21.807 0.438 RESID 40 (A): H 7.584 7.584 7.343 0.241 RESID 41 (V): N 120.599 120.599 121.931 -1.332 RESID 41 (V): HA 4.379 4.379 4.398 -0.019 RESID 41 (V): C 175.714 175.714 175.704 0.010 RESID 41 (V): CA 61.149 61.149 60.998 0.151 RESID 41 (V): CB 32.506 32.506 33.945 -1.439 RESID 41 (V): H 8.747 8.747 8.485 0.262 RESID 42 (I): N 127.775 127.775 124.622 3.153 RESID 42 (I): HA 4.127 4.127 4.567 -0.440 RESID 42 (I): CA 58.826 58.826 56.954 1.872 RESID 42 (I): CB 38.216 38.216 37.288 0.928 RESID 42 (I): H 7.827 7.827 8.332 -0.505 RESID 43 (P): HA 4.475 4.475 4.499 -0.024 RESID 43 (P): C 177.234 177.234 176.689 0.545 RESID 43 (P): CA 64.177 64.177 62.667 1.510 RESID 43 (P): CB 31.801 31.801 32.932 -1.131 RESID 44 (Q): N 116.932 116.932 114.495 2.437 RESID 44 (Q): HA 3.848 3.848 3.982 -0.134 RESID 44 (Q): C 175.628 175.628 175.409 0.219 RESID 44 (Q): CA 58.141 58.141 57.273 0.868 RESID 44 (Q): CB 26.441 26.441 28.437 -1.996 RESID 44 (Q): H 9.388 9.388 8.691 0.697 RESID 45 (G): N 106.131 106.131 104.423 1.708 RESID 45 (G): C 174.404 174.404 173.725 0.679 RESID 45 (G): CA 44.658 44.658 43.727 0.931 RESID 45 (G): H 7.875 7.875 7.275 0.600 RESID 46 (A): N 121.011 121.011 123.010 -1.999 RESID 46 (A): HA 4.051 4.051 3.992 0.059 RESID 46 (A): C 180.673 180.673 179.007 1.666 RESID 46 (A): CA 55.045 55.045 55.179 -0.134 RESID 46 (A): CB 18.508 18.508 18.434 0.074 RESID 46 (A): H 9.017 9.017 8.894 0.123 RESID 47 (A): N 118.848 118.848 121.671 -2.823 RESID 47 (A): HA 4.068 4.068 3.894 0.174 RESID 47 (A): C 180.699 180.699 179.761 0.938 RESID 47 (A): CA 54.917 54.917 55.189 -0.272 RESID 47 (A): CB 18.630 18.630 17.865 0.765 RESID 47 (A): H 7.754 7.754 8.336 -0.582 RESID 48 (E): N 124.400 124.400 119.216 5.184 RESID 48 (E): HA 3.823 3.823 3.959 -0.136 RESID 48 (E): C 178.174 178.174 178.807 -0.633 RESID 48 (E): CA 59.909 59.909 58.482 1.427 RESID 48 (E): CB 29.759 29.759 29.253 0.506 RESID 48 (E): H 9.317 9.317 8.341 0.976 RESID 49 (S): N 113.388 113.388 113.540 -0.152 RESID 49 (S): HA 4.100 4.100 4.201 -0.101 RESID 49 (S): C 175.693 175.693 176.287 -0.594 RESID 49 (S): CA 61.233 61.233 60.637 0.596 RESID 49 (S): CB 62.780 62.780 63.302 -0.522 RESID 49 (S): H 8.115 8.115 8.135 -0.020 RESID 50 (D): N 120.047 120.047 119.040 1.007 RESID 50 (D): HA 4.378 4.378 4.732 -0.354 RESID 50 (D): C 177.650 177.650 176.674 0.976 RESID 50 (D): CA 57.214 57.214 53.670 3.544 RESID 50 (D): CB 44.241 44.241 41.574 2.667 RESID 50 (D): H 7.609 7.609 8.125 -0.516 RESID 51 (G): N 102.979 102.979 108.821 -5.842 RESID 51 (G): C 174.977 174.977 175.147 -0.170 RESID 51 (G): CA 46.352 46.352 45.583 0.769 RESID 51 (G): H 7.372 7.372 7.931 -0.559 RESID 52 (R): N 117.579 117.579 118.162 -0.583 RESID 52 (R): HA 4.314 4.314 4.578 -0.264 RESID 52 (R): C 175.886 175.886 175.390 0.496 RESID 52 (R): CA 57.894 57.894 55.040 2.854 RESID 52 (R): CB 33.246 33.246 30.430 2.816 RESID 52 (R): H 7.966 7.966 7.740 0.226 RESID 53 (I): N 120.155 120.155 118.616 1.539 RESID 53 (I): HA 4.236 4.236 4.279 -0.043 RESID 53 (I): C 173.773 173.773 173.454 0.319 RESID 53 (I): CA 61.405 61.405 60.099 1.306 RESID 53 (I): CB 39.641 39.641 42.081 -2.439 RESID 53 (I): H 8.225 8.225 7.392 0.833 RESID 54 (H): N 123.751 123.751 120.739 3.012 RESID 54 (H): HA 4.790 4.790 4.903 -0.113 RESID 54 (H): C 173.696 173.696 174.762 -1.066 RESID 54 (H): CA 54.844 54.844 54.833 0.011 RESID 54 (H): CB 33.566 33.566 33.657 -0.090 RESID 54 (H): H 9.061 9.061 8.492 0.569 RESID 55 (K): N 120.590 120.590 120.533 0.057 RESID 55 (K): HA 3.626 3.626 4.274 -0.648 RESID 55 (K): C 176.916 176.916 177.622 -0.706 RESID 55 (K): CA 58.304 58.304 57.610 0.694 RESID 55 (K): CB 32.421 32.421 32.729 -0.308 RESID 55 (K): H 8.670 8.670 8.533 0.137 RESID 56 (G): N 114.645 114.645 112.148 2.497 RESID 56 (G): C 174.438 174.438 175.056 -0.618 RESID 56 (G): CA 44.762 44.762 45.044 -0.282 RESID 56 (G): H 9.201 9.201 8.958 0.243 RESID 57 (D): N 121.982 121.982 123.972 -1.990 RESID 57 (D): HA 4.887 4.887 4.753 0.134 RESID 57 (D): C 174.623 174.623 174.460 0.163 RESID 57 (D): CA 55.836 55.836 55.435 0.401 RESID 57 (D): CB 41.083 41.083 41.331 -0.248 RESID 57 (D): H 8.058 8.058 7.731 0.327 RESID 58 (R): N 123.240 123.240 120.585 2.655 RESID 58 (R): HA 4.615 4.615 4.551 0.064 RESID 58 (R): C 175.573 175.573 174.916 0.657 RESID 58 (R): CA 54.521 54.521 54.660 -0.139 RESID 58 (R): CB 33.701 33.701 32.822 0.879 RESID 58 (R): H 9.078 9.078 8.418 0.660 RESID 59 (V): N 126.202 126.202 125.046 1.156 RESID 59 (V): HA 3.863 3.863 4.332 -0.469 RESID 59 (V): C 174.458 174.458 175.361 -0.903 RESID 59 (V): CA 62.203 62.203 62.653 -0.450 RESID 59 (V): CB 30.998 30.998 31.762 -0.764 RESID 59 (V): H 8.897 8.897 8.708 0.189 RESID 60 (L): N 127.163 127.163 128.783 -1.620 RESID 60 (L): HA 4.296 4.296 4.327 -0.031 RESID 60 (L): C 178.289 178.289 176.263 2.026 RESID 60 (L): CA 56.054 56.054 56.596 -0.542 RESID 60 (L): CB 42.612 42.612 42.739 -0.127 RESID 60 (L): H 9.213 9.213 8.614 0.599 RESID 61 (A): N 118.886 118.886 117.243 1.643 RESID 61 (A): HA 4.954 4.954 5.129 -0.175 RESID 61 (A): C 175.288 175.288 175.227 0.061 RESID 61 (A): CA 52.279 52.279 50.588 1.691 RESID 61 (A): CB 22.096 22.096 22.359 -0.263 RESID 61 (A): H 7.741 7.741 7.317 0.424 RESID 62 (V): N 119.929 119.929 120.249 -0.320 RESID 62 (V): HA 4.450 4.450 4.576 -0.126 RESID 62 (V): C 175.323 175.323 176.363 -1.040 RESID 62 (V): CA 60.418 60.418 60.678 -0.260 RESID 62 (V): CB 34.050 34.050 34.216 -0.166 RESID 62 (V): H 8.256 8.256 8.571 -0.315 RESID 63 (N): N 128.933 128.933 126.606 2.327 RESID 63 (N): HA 4.545 4.545 4.340 0.205 RESID 63 (N): C 175.197 175.197 175.270 -0.073 RESID 63 (N): CA 54.168 54.168 54.365 -0.197 RESID 63 (N): CB 36.896 36.896 38.167 -1.271 RESID 63 (N): H 10.392 10.392 9.475 0.917 RESID 64 (G): N 103.413 103.413 102.262 1.151 RESID 64 (G): C 173.872 173.872 174.293 -0.421 RESID 64 (G): CA 45.171 45.171 45.011 0.160 RESID 64 (G): H 9.085 9.085 8.497 0.588 RESID 65 (V): N 123.643 123.643 123.861 -0.218 RESID 65 (V): HA 3.948 3.948 4.135 -0.187 RESID 65 (V): C 175.645 175.645 175.633 0.012 RESID 65 (V): CA 62.136 62.136 61.363 0.773 RESID 65 (V): CB 31.640 31.640 32.230 -0.590 RESID 65 (V): H 8.028 8.028 7.832 0.196 RESID 66 (S): N 120.923 120.923 124.114 -3.191 RESID 66 (S): HA 4.334 4.334 4.146 0.188 RESID 66 (S): C 176.388 176.388 173.883 2.505 RESID 66 (S): CA 58.342 58.342 59.904 -1.562 RESID 66 (S): CB 63.562 63.562 63.299 0.263 RESID 66 (S): H 8.647 8.647 8.779 -0.132 RESID 67 (L): N 125.116 125.116 126.220 -1.104 RESID 67 (L): HA 4.438 4.438 4.596 -0.158 RESID 67 (L): C 176.462 176.462 176.421 0.041 RESID 67 (L): CA 53.732 53.732 54.431 -0.699 RESID 67 (L): CB 40.890 40.890 43.063 -2.174 RESID 67 (L): H 8.292 8.292 9.018 -0.726 RESID 68 (E): N 123.552 123.552 119.057 4.495 RESID 68 (E): HA 4.035 4.035 4.044 -0.009 RESID 68 (E): C 177.767 177.767 176.931 0.836 RESID 68 (E): CA 58.571 58.571 57.477 1.094 RESID 68 (E): CB 29.052 29.052 29.108 -0.056 RESID 68 (E): H 8.305 8.305 7.607 0.698 RESID 69 (G): N 115.496 115.496 113.215 2.281 RESID 69 (G): C 173.618 173.618 174.272 -0.654 RESID 69 (G): CA 45.396 45.396 44.925 0.471 RESID 69 (G): H 8.977 8.977 8.595 0.382 RESID 70 (A): N 121.999 121.999 123.621 -1.622 RESID 70 (A): HA 4.502 4.502 4.590 -0.088 RESID 70 (A): C 179.820 179.820 176.148 3.672 RESID 70 (A): CA 52.415 52.415 51.602 0.813 RESID 70 (A): CB 19.638 19.638 19.601 0.038 RESID 70 (A): H 7.807 7.807 7.906 -0.099 RESID 71 (T): N 111.294 111.294 112.233 -0.939 RESID 71 (T): HA 4.515 4.515 4.372 0.143 RESID 71 (T): C 174.717 174.717 175.847 -1.130 RESID 71 (T): CA 60.692 60.692 60.133 0.559 RESID 71 (T): CB 71.274 71.274 70.688 0.586 RESID 71 (T): H 8.222 8.222 7.894 0.328 RESID 72 (H): N 121.871 121.871 121.143 0.728 RESID 72 (H): HA 3.860 3.860 4.179 -0.319 RESID 72 (H): C 176.702 176.702 177.443 -0.741 RESID 72 (H): CA 61.983 61.983 60.487 1.496 RESID 72 (H): CB 30.047 30.047 30.003 0.044 RESID 72 (H): H 9.217 9.217 8.999 0.218 RESID 73 (K): N 116.941 116.941 117.962 -1.021 RESID 73 (K): HA 3.824 3.824 3.957 -0.133 RESID 73 (K): C 178.288 178.288 178.978 -0.690 RESID 73 (K): CA 59.350 59.350 59.921 -0.571 RESID 73 (K): CB 32.811 32.811 32.200 0.612 RESID 73 (K): H 8.429 8.429 8.426 0.003 RESID 74 (Q): N 116.915 116.915 118.852 -1.937 RESID 74 (Q): HA 3.869 3.869 4.113 -0.244 RESID 74 (Q): C 179.732 179.732 178.295 1.437 RESID 74 (Q): CA 58.599 58.599 58.455 0.144 RESID 74 (Q): CB 28.351 28.351 28.034 0.317 RESID 74 (Q): H 7.660 7.660 7.900 -0.240 RESID 75 (A): N 122.673 122.673 122.797 -0.124 RESID 75 (A): HA 3.788 3.788 3.920 -0.132 RESID 75 (A): C 179.078 179.078 179.487 -0.409 RESID 75 (A): CA 55.566 55.566 55.275 0.291 RESID 75 (A): CB 18.851 18.851 18.298 0.553 RESID 75 (A): H 8.379 8.379 8.164 0.215 RESID 76 (V): N 112.831 112.831 118.000 -5.169 RESID 76 (V): HA 3.505 3.505 3.731 -0.226 RESID 76 (V): CA 65.895 65.895 65.999 -0.103 RESID 76 (V): CB 30.691 30.691 31.346 -0.655 RESID 76 (V): H 8.239 8.239 7.596 0.643 RESID 77 (C): C 177.150 177.150 177.624 -0.474 RESID 77 (C): CA 60.391 60.391 63.955 -3.564 RESID 77 (C): CB 35.782 35.782 25.581 10.200 RESID 78 (T): N 117.507 117.507 115.748 1.759 RESID 78 (T): HA 3.858 3.858 4.095 -0.237 RESID 78 (T): C 176.460 176.460 175.695 0.765 RESID 78 (T): CA 67.123 67.123 66.013 1.109 RESID 78 (T): CB 68.123 68.123 68.873 -0.750 RESID 78 (T): H 8.015 8.015 8.152 -0.137 RESID 79 (L): N 119.666 119.666 120.217 -0.551 RESID 79 (L): HA 3.750 3.750 4.114 -0.364 RESID 79 (L): CA 58.190 58.190 57.607 0.583 RESID 79 (L): CB 42.072 42.072 42.189 -0.117 RESID 79 (L): H 7.984 7.984 7.769 0.215 RESID 80 (R): HA 4.197 4.197 4.066 0.131 RESID 80 (R): C 177.750 177.750 178.253 -0.503 RESID 80 (R): CA 58.307 58.307 59.169 -0.862 RESID 80 (R): CB 30.092 30.092 30.593 -0.501 RESID 81 (N): N 119.843 119.843 119.280 0.563 RESID 81 (N): HA 4.984 4.984 4.639 0.345 RESID 81 (N): C 174.819 174.819 174.532 0.287 RESID 81 (N): CA 53.113 53.113 53.654 -0.541 RESID 81 (N): CB 37.668 37.668 37.337 0.331 RESID 81 (N): H 7.648 7.648 7.866 -0.218 RESID 82 (T): N 109.907 109.907 111.527 -1.620 RESID 82 (T): HA 4.447 4.447 4.736 -0.289 RESID 82 (T): C 175.114 175.114 174.463 0.651 RESID 82 (T): CA 59.944 59.944 59.951 -0.007 RESID 82 (T): CB 72.611 72.611 72.297 0.314 RESID 82 (T): H 7.668 7.668 7.886 -0.218 RESID 83 (G): N 109.505 109.505 107.096 2.409 RESID 83 (G): C 173.467 173.467 174.745 -1.278 RESID 83 (G): CA 44.092 44.092 44.332 -0.240 RESID 83 (G): H 8.421 8.421 8.582 -0.161 RESID 84 (Q): N 117.276 117.276 119.106 -1.830 RESID 84 (Q): HA 3.963 3.963 4.424 -0.461 RESID 84 (Q): C 175.254 175.254 176.255 -1.001 RESID 84 (Q): CA 58.443 58.443 58.214 0.229 RESID 84 (Q): CB 28.973 28.973 29.274 -0.301 RESID 84 (Q): H 8.224 8.224 8.475 -0.251 RESID 85 (V): N 116.186 116.186 115.706 0.480 RESID 85 (V): HA 4.654 4.654 4.267 0.387 RESID 85 (V): C 175.879 175.879 175.079 0.800 RESID 85 (V): CA 61.298 61.298 61.383 -0.085 RESID 85 (V): CB 33.130 33.130 33.458 -0.328 RESID 85 (V): H 7.699 7.699 7.675 0.024 RESID 86 (V): N 128.499 128.499 123.498 5.001 RESID 86 (V): HA 4.447 4.447 4.458 -0.011 RESID 86 (V): C 173.365 173.365 174.590 -1.225 RESID 86 (V): CA 60.965 60.965 60.372 0.593 RESID 86 (V): CB 34.987 34.987 35.290 -0.303 RESID 86 (V): H 9.043 9.043 8.940 0.103 RESID 87 (H): N 126.357 126.357 124.283 2.074 RESID 87 (H): HA 4.996 4.996 5.404 -0.408 RESID 87 (H): C 174.387 174.387 174.778 -0.391 RESID 87 (H): CA 55.802 55.802 54.921 0.881 RESID 87 (H): CB 31.179 31.179 31.004 0.175 RESID 87 (H): H 8.855 8.855 8.819 0.036 RESID 88 (L): N 126.780 126.780 121.289 5.491 RESID 88 (L): HA 4.960 4.960 5.230 -0.270 RESID 88 (L): C 173.365 173.365 174.947 -1.582 RESID 88 (L): CA 53.494 53.494 53.684 -0.190 RESID 88 (L): CB 45.187 45.187 43.593 1.594 RESID 88 (L): H 9.016 9.016 8.068 0.948 RESID 89 (L): N 124.435 124.435 123.573 0.862 RESID 89 (L): HA 4.721 4.721 4.749 -0.028 RESID 89 (L): C 175.213 175.213 176.451 -1.238 RESID 89 (L): CA 53.661 53.661 53.993 -0.332 RESID 89 (L): CB 45.391 45.391 42.024 3.367 RESID 89 (L): H 7.965 7.965 8.392 -0.427 RESID 90 (L): N 127.444 127.444 121.940 5.504 RESID 90 (L): HA 5.283 5.283 5.087 0.196 RESID 90 (L): C 173.560 173.560 175.813 -2.253 RESID 90 (L): CA 54.088 54.088 51.988 2.100 RESID 90 (L): CB 45.956 45.956 42.888 3.068 RESID 90 (L): H 8.909 8.909 8.330 0.579 RESID 91 (E): N 118.954 118.954 120.539 -1.585 RESID 91 (E): HA 5.062 5.062 5.030 0.032 RESID 91 (E): C 176.652 176.652 176.060 0.592 RESID 91 (E): CA 53.787 53.787 53.956 -0.169 RESID 91 (E): CB 33.846 33.846 33.413 0.433 RESID 91 (E): H 8.813 8.813 8.849 -0.036 RESID 92 (K): N 129.055 129.055 126.980 2.075 RESID 92 (K): HA 4.387 4.387 4.457 -0.070 RESID 92 (K): C 178.000 178.000 177.821 0.179 RESID 92 (K): CA 56.262 56.262 56.367 -0.105 RESID 92 (K): CB 32.071 32.071 32.376 -0.305 RESID 92 (K): H 9.362 9.362 8.362 1.000 RESID 93 (G): N 117.893 117.893 111.739 6.154 RESID 93 (G): C 173.147 173.147 175.013 -1.866 RESID 93 (G): CA 45.173 45.173 45.215 -0.042 RESID 93 (G): H 9.698 9.698 9.697 0.001 RESID 94 (Q): N 116.797 116.797 120.274 -3.477 RESID 94 (Q): HA 4.262 4.262 4.079 0.183 RESID 94 (Q): C 175.942 175.942 176.330 -0.388 RESID 94 (Q): CA 55.514 55.514 57.694 -2.180 RESID 94 (Q): CB 29.688 29.688 28.868 0.820 RESID 94 (Q): H 8.252 8.252 8.518 -0.266 RESID 95 (S): N 118.117 118.117 114.939 3.178 RESID 95 (S): HA 4.658 4.658 4.728 -0.070 RESID 95 (S): CA 56.588 56.588 56.055 0.533 RESID 95 (S): CB 63.194 63.194 64.285 -1.091 RESID 95 (S): H 8.377 8.377 7.747 0.630 RESID 96 (P): HA 4.477 4.477 4.553 -0.076 RESID 96 (P): C 176.291 176.291 176.792 -0.501 RESID 96 (P): CA 63.511 63.511 64.051 -0.540 RESID 96 (P): CB 31.953 31.953 32.339 -0.386 N HA C CA CB H RESID 3 (K): 4.126 -0.007 ----- -0.643 0.172 0.737 RESID 4 (P): ----- -0.397 -0.139 0.927 0.453 ----- RESID 5 (G): -0.573 ----- -0.031 -0.187 ----- 0.570 RESID 6 (D): 0.527 -0.134 0.009 1.425 -0.670 0.504 RESID 7 (I): -1.024 0.266 0.661 0.286 0.458 -0.000 RESID 8 (F): 0.811 -0.016 -1.989 0.186 0.325 0.833 RESID 9 (E): -2.604 0.848 0.413 -1.389 2.083 -0.153 RESID 10 (V): 1.719 -0.393 -0.590 1.347 0.973 0.509 RESID 11 (E): 3.071 -0.057 -0.533 0.447 -0.127 -0.539 RESID 12 (L): 1.110 -0.000 -1.193 -0.361 -0.179 0.069 RESID 13 (A): 1.039 0.481 0.388 -1.603 -0.700 -0.068 RESID 14 (K): 0.030 -0.387 0.012 0.348 1.290 0.462 RESID 15 (N): 0.307 0.450 ----- -1.129 2.327 -0.237 RESID 16 (D): ----- -0.029 -0.167 0.437 -0.017 ----- RESID 17 (N): -0.149 -0.061 -0.117 -0.508 0.182 0.130 RESID 18 (S): -3.464 0.378 ----- -1.499 1.103 0.373 RESID 19 (L): ----- -0.481 -0.159 1.522 0.068 ----- RESID 20 (G): -0.064 ----- 2.428 2.043 ----- 0.613 RESID 21 (I): -4.222 0.547 1.055 -0.504 2.748 0.220 RESID 22 (C): 3.003 ----- 3.429 -3.832 6.346 0.226 RESID 23 (V): -2.907 0.224 0.167 -0.220 -0.159 -0.457 RESID 24 (T): 1.983 0.279 -1.552 -0.446 0.881 1.026 RESID 25 (G): 0.787 ----- 0.441 -0.442 ----- -0.338 RESID 26 (G): -1.016 ----- 1.501 -1.718 ----- -0.331 RESID 27 (V): -5.081 0.021 -0.890 0.983 1.009 -0.086 RESID 28 (N): 4.690 0.322 -0.132 -0.330 0.250 0.315 RESID 29 (T): 0.546 0.439 ----- -0.673 1.976 0.272 RESID 30 (S): -0.515 0.431 -0.086 -1.700 0.855 -0.065 RESID 31 (V): 0.878 0.399 0.152 -0.499 0.343 -0.053 RESID 32 (R): -2.542 0.070 ----- -1.167 -0.534 0.122 RESID 33 (H): ----- 0.094 0.087 0.160 -1.428 ----- RESID 34 (G): 2.723 ----- 1.237 1.462 ----- 0.075 RESID 35 (G): -0.906 ----- -2.244 0.744 ----- 0.055 RESID 36 (I): -0.888 -0.020 -0.290 -3.509 -3.766 0.422 RESID 37 (Y): -3.969 0.246 -0.363 -0.433 1.551 0.001 RESID 38 (V): -2.313 -0.231 -0.598 1.247 0.728 0.218 RESID 39 (K): 3.003 0.211 -1.095 -1.241 1.331 1.179 RESID 40 (A): -1.564 -0.024 0.081 -0.105 0.438 0.241 RESID 41 (V): -1.332 -0.019 0.010 0.151 -1.439 0.262 RESID 42 (I): 3.153 -0.440 ----- 1.872 0.928 -0.505 RESID 43 (P): ----- -0.024 0.545 1.510 -1.131 ----- RESID 44 (Q): 2.437 -0.134 0.219 0.868 -1.996 0.697 RESID 45 (G): 1.708 ----- 0.679 0.931 ----- 0.600 RESID 46 (A): -1.999 0.059 1.666 -0.134 0.074 0.123 RESID 47 (A): -2.823 0.174 0.938 -0.272 0.765 -0.582 RESID 48 (E): 5.184 -0.136 -0.633 1.427 0.506 0.976 RESID 49 (S): -0.152 -0.101 -0.594 0.596 -0.522 -0.020 RESID 50 (D): 1.007 -0.354 0.976 3.544 2.667 -0.516 RESID 51 (G): -5.842 ----- -0.170 0.769 ----- -0.559 RESID 52 (R): -0.583 -0.264 0.496 2.854 2.816 0.226 RESID 53 (I): 1.539 -0.043 0.319 1.306 -2.439 0.833 RESID 54 (H): 3.012 -0.113 -1.066 0.011 -0.090 0.569 RESID 55 (K): 0.057 -0.648 -0.706 0.694 -0.308 0.137 RESID 56 (G): 2.497 ----- -0.618 -0.282 ----- 0.243 RESID 57 (D): -1.990 0.134 0.163 0.401 -0.248 0.327 RESID 58 (R): 2.655 0.064 0.657 -0.139 0.879 0.660 RESID 59 (V): 1.156 -0.469 -0.903 -0.450 -0.764 0.189 RESID 60 (L): -1.620 -0.031 2.026 -0.542 -0.127 0.599 RESID 61 (A): 1.643 -0.175 0.061 1.691 -0.263 0.424 RESID 62 (V): -0.320 -0.126 -1.040 -0.260 -0.166 -0.315 RESID 63 (N): 2.327 0.205 -0.073 -0.197 -1.271 0.917 RESID 64 (G): 1.151 ----- -0.421 0.160 ----- 0.588 RESID 65 (V): -0.218 -0.187 0.012 0.773 -0.590 0.196 RESID 66 (S): -3.191 0.188 2.505 -1.562 0.263 -0.132 RESID 67 (L): -1.104 -0.158 0.041 -0.699 -2.174 -0.726 RESID 68 (E): 4.495 -0.009 0.836 1.094 -0.056 0.698 RESID 69 (G): 2.281 ----- -0.654 0.471 ----- 0.382 RESID 70 (A): -1.622 -0.088 3.672 0.813 0.038 -0.099 RESID 71 (T): -0.939 0.143 -1.130 0.559 0.586 0.328 RESID 72 (H): 0.728 -0.319 -0.741 1.496 0.044 0.218 RESID 73 (K): -1.021 -0.133 -0.690 -0.571 0.612 0.003 RESID 74 (Q): -1.937 -0.244 1.437 0.144 0.317 -0.240 RESID 75 (A): -0.124 -0.132 -0.409 0.291 0.553 0.215 RESID 76 (V): -5.169 -0.226 ----- -0.103 -0.655 0.643 RESID 77 (C): ----- ----- -0.474 -3.564 10.200 ----- RESID 78 (T): 1.759 -0.237 0.765 1.109 -0.750 -0.137 RESID 79 (L): -0.551 -0.364 ----- 0.583 -0.117 0.215 RESID 80 (R): ----- 0.131 -0.503 -0.862 -0.501 ----- RESID 81 (N): 0.563 0.345 0.287 -0.541 0.331 -0.218 RESID 82 (T): -1.620 -0.289 0.651 -0.007 0.314 -0.218 RESID 83 (G): 2.409 ----- -1.278 -0.240 ----- -0.161 RESID 84 (Q): -1.830 -0.461 -1.001 0.229 -0.301 -0.251 RESID 85 (V): 0.480 0.387 0.800 -0.085 -0.328 0.024 RESID 86 (V): 5.001 -0.011 -1.225 0.593 -0.303 0.103 RESID 87 (H): 2.074 -0.408 -0.391 0.881 0.175 0.036 RESID 88 (L): 5.491 -0.270 -1.582 -0.190 1.594 0.948 RESID 89 (L): 0.862 -0.028 -1.238 -0.332 3.367 -0.427 RESID 90 (L): 5.504 0.196 -2.253 2.100 3.068 0.579 RESID 91 (E): -1.585 0.032 0.592 -0.169 0.433 -0.036 RESID 92 (K): 2.075 -0.070 0.179 -0.105 -0.305 1.000 RESID 93 (G): 6.154 ----- -1.866 -0.042 ----- 0.001 RESID 94 (Q): -3.477 0.183 -0.388 -2.180 0.820 -0.266 RESID 95 (S): 3.178 -0.070 ----- 0.533 -1.091 0.630 RESID 96 (P): ----- -0.076 -0.501 -0.540 -0.386 ----- DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 86 Average Difference: -0.327 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 106 Average Difference: -0.036 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 86 Average Difference: 0.028 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 95 Average Difference: -0.067 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.789 ppm Count: 82 Average Difference: -0.405 +/- 1.753 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 86 Average Difference: -0.186 +/- 0.425 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.516 -0.042 RESID 2 (P): C 175.857 175.857 176.051 -0.194 RESID 2 (P): CA 62.843 62.843 62.236 0.607 RESID 2 (P): CB 32.268 32.268 32.487 -0.219 RESID 3 (K): N 124.698 124.698 122.801 1.897 RESID 3 (K): HA 4.590 4.590 4.802 -0.212 RESID 3 (K): CA 53.618 53.618 53.737 -0.119 RESID 3 (K): CB 31.556 31.556 32.512 -0.956 RESID 3 (K): H 8.952 8.952 9.107 -0.155 RESID 4 (P): HA 3.944 3.944 4.133 -0.189 RESID 4 (P): C 177.504 177.504 177.418 0.086 RESID 4 (P): CA 64.544 64.544 64.163 0.381 RESID 4 (P): CB 31.770 31.770 30.785 0.985 RESID 5 (G): N 113.728 113.728 114.736 -1.008 RESID 5 (G): C 174.146 174.146 174.197 -0.051 RESID 5 (G): CA 45.033 45.033 44.791 0.242 RESID 5 (G): H 9.011 9.011 8.692 0.319 RESID 6 (D): N 121.776 121.776 122.435 -0.659 RESID 6 (D): HA 4.670 4.670 4.882 -0.212 RESID 6 (D): C 175.673 175.673 175.436 0.237 RESID 6 (D): CA 54.918 54.918 54.807 0.111 RESID 6 (D): CB 41.446 41.446 41.998 -0.552 RESID 6 (D): H 8.468 8.468 8.447 0.021 RESID 7 (I): N 121.570 121.570 121.676 -0.106 RESID 7 (I): HA 5.331 5.331 4.991 0.340 RESID 7 (I): C 176.824 176.824 175.892 0.932 RESID 7 (I): CA 59.601 59.601 60.476 -0.875 RESID 7 (I): CB 38.254 38.254 39.482 -1.228 RESID 7 (I): H 8.362 8.362 8.370 -0.008 RESID 8 (F): N 125.816 125.816 124.976 0.840 RESID 8 (F): HA 5.072 5.072 5.052 0.020 RESID 8 (F): C 171.149 171.149 173.289 -2.140 RESID 8 (F): CA 55.529 55.529 55.004 0.525 RESID 8 (F): CB 41.312 41.312 41.221 0.091 RESID 8 (F): H 9.476 9.476 8.599 0.877 RESID 9 (E): N 118.961 118.961 120.504 -1.543 RESID 9 (E): HA 5.213 5.213 4.497 0.716 RESID 9 (E): C 175.995 175.995 176.017 -0.022 RESID 9 (E): CA 53.989 53.989 55.360 -1.371 RESID 9 (E): CB 33.428 33.428 31.907 1.521 RESID 9 (E): H 8.490 8.490 8.522 -0.032 RESID 10 (V): N 119.964 119.964 118.511 1.453 RESID 10 (V): HA 4.137 4.137 4.603 -0.466 RESID 10 (V): C 173.221 173.221 174.010 -0.789 RESID 10 (V): CA 61.091 61.091 60.059 1.032 RESID 10 (V): CB 36.766 36.766 35.743 1.023 RESID 10 (V): H 8.577 8.577 8.065 0.512 RESID 11 (E): N 126.219 126.219 122.561 3.658 RESID 11 (E): HA 4.955 4.955 4.788 0.167 RESID 11 (E): C 174.538 174.538 175.486 -0.948 RESID 11 (E): CA 54.862 54.862 54.563 0.299 RESID 11 (E): CB 30.836 30.836 30.550 0.286 RESID 11 (E): H 7.794 7.794 8.320 -0.526 RESID 12 (L): N 126.212 126.212 126.305 -0.093 RESID 12 (L): HA 4.646 4.646 4.654 -0.008 RESID 12 (L): C 173.916 173.916 175.442 -1.526 RESID 12 (L): CA 53.137 53.137 53.715 -0.578 RESID 12 (L): CB 46.126 46.126 46.053 0.073 RESID 12 (L): H 8.848 8.848 8.902 -0.054 RESID 13 (A): N 126.357 126.357 126.043 0.314 RESID 13 (A): HA 5.095 5.095 4.378 0.717 RESID 13 (A): C 177.352 177.352 177.276 0.076 RESID 13 (A): CA 49.920 49.920 51.960 -2.040 RESID 13 (A): CB 19.377 19.377 19.595 -0.218 RESID 13 (A): H 8.494 8.494 8.594 -0.100 RESID 14 (K): N 120.000 120.000 123.355 -3.355 RESID 14 (K): HA 3.752 3.752 4.068 -0.316 RESID 14 (K): C 176.313 176.313 176.033 0.280 RESID 14 (K): CA 57.762 57.762 57.848 -0.086 RESID 14 (K): CB 34.469 34.469 33.143 1.326 RESID 14 (K): H 8.496 8.496 8.191 0.305 RESID 15 (N): N 117.473 117.473 114.858 2.615 RESID 15 (N): HA 4.917 4.917 4.422 0.495 RESID 15 (N): CA 52.487 52.487 53.673 -1.187 RESID 15 (N): CB 40.684 40.684 38.780 1.904 RESID 15 (N): H 8.079 8.079 8.261 -0.182 RESID 16 (D): HA 4.259 4.259 4.194 0.065 RESID 16 (D): C 175.515 175.515 175.763 -0.248 RESID 16 (D): CA 55.520 55.520 55.303 0.216 RESID 16 (D): CB 39.303 39.303 40.034 -0.731 RESID 17 (N): N 110.160 110.160 110.212 -0.052 RESID 17 (N): HA 4.232 4.232 4.301 -0.069 RESID 17 (N): C 174.550 174.550 174.508 0.042 RESID 17 (N): CA 54.349 54.349 54.899 -0.550 RESID 17 (N): CB 38.455 38.455 38.022 0.433 RESID 17 (N): H 8.959 8.959 8.806 0.153 RESID 18 (S): N 112.013 112.013 114.370 -2.357 RESID 18 (S): HA 4.976 4.976 4.686 0.290 RESID 18 (S): CA 56.519 56.519 58.375 -1.856 RESID 18 (S): CB 65.053 65.053 64.685 0.368 RESID 18 (S): H 7.892 7.892 7.475 0.417 RESID 19 (L): HA 4.256 4.256 4.879 -0.623 RESID 19 (L): C 176.996 176.996 176.622 0.374 RESID 19 (L): CA 55.945 55.945 54.337 1.608 RESID 19 (L): CB 43.178 43.178 43.204 -0.026 RESID 20 (G): N 105.651 105.651 106.187 -0.536 RESID 20 (G): C 176.218 176.218 173.299 2.919 RESID 20 (G): CA 46.868 46.868 44.780 2.088 RESID 20 (G): H 8.804 8.804 8.193 0.611 RESID 21 (I): N 115.348 115.348 119.488 -4.140 RESID 21 (I): HA 4.842 4.842 4.347 0.495 RESID 21 (I): C 175.987 175.987 175.693 0.294 RESID 21 (I): CA 59.795 59.795 58.919 0.876 RESID 21 (I): CB 42.334 42.334 38.627 3.707 RESID 21 (I): H 7.775 7.775 7.648 0.127 RESID 22 (C): N 123.503 123.503 120.019 3.484 RESID 22 (C): C 176.187 176.187 174.047 2.140 RESID 22 (C): CA 53.779 53.779 58.339 -4.560 RESID 22 (C): CB 36.527 36.527 31.147 5.380 RESID 22 (C): H 8.533 8.533 8.387 0.146 RESID 23 (V): N 114.882 114.882 115.662 -0.780 RESID 23 (V): HA 5.448 5.448 5.347 0.101 RESID 23 (V): C 174.219 174.219 174.216 0.003 RESID 23 (V): CA 59.422 59.422 60.346 -0.924 RESID 23 (V): CB 35.094 35.094 35.444 -0.350 RESID 23 (V): H 7.720 7.720 8.342 -0.622 RESID 24 (T): N 115.462 115.462 113.539 1.923 RESID 24 (T): HA 4.691 4.691 4.485 0.206 RESID 24 (T): C 171.649 171.649 173.245 -1.596 RESID 24 (T): CA 59.560 59.560 60.577 -1.017 RESID 24 (T): CB 70.573 70.573 70.231 0.342 RESID 24 (T): H 9.175 9.175 8.080 1.095 RESID 25 (G): N 111.734 111.734 110.577 1.157 RESID 25 (G): C 174.216 174.216 173.918 0.298 RESID 25 (G): CA 44.664 44.664 44.781 -0.117 RESID 25 (G): H 8.323 8.323 8.356 -0.033 RESID 26 (G): N 107.524 107.524 109.685 -2.161 RESID 26 (G): C 176.306 176.306 175.018 1.288 RESID 26 (G): CA 43.770 43.770 45.638 -1.868 RESID 26 (G): H 7.541 7.541 7.927 -0.386 RESID 27 (V): N 116.903 116.903 122.488 -5.585 RESID 27 (V): HA 4.128 4.128 4.001 0.127 RESID 27 (V): C 175.716 175.716 176.815 -1.099 RESID 27 (V): CA 63.894 63.894 62.851 1.043 RESID 27 (V): CB 31.963 31.963 31.022 0.941 RESID 27 (V): H 8.055 8.055 8.006 0.049 RESID 28 (N): N 117.840 117.840 112.884 4.956 RESID 28 (N): HA 4.803 4.803 4.381 0.422 RESID 28 (N): C 174.846 174.846 175.191 -0.345 RESID 28 (N): CA 53.480 53.480 54.163 -0.684 RESID 28 (N): CB 37.754 37.754 37.104 0.650 RESID 28 (N): H 8.779 8.779 8.566 0.213 RESID 29 (T): N 111.408 111.408 109.231 2.177 RESID 29 (T): HA 4.690 4.690 4.230 0.460 RESID 29 (T): CA 61.624 61.624 61.456 0.168 RESID 29 (T): CB 70.939 70.939 69.402 1.537 RESID 29 (T): H 7.857 7.857 7.538 0.319 RESID 30 (S): N 113.816 113.816 114.730 -0.914 RESID 30 (S): HA 4.537 4.537 4.110 0.427 RESID 30 (S): C 174.867 174.867 174.863 0.004 RESID 30 (S): CA 58.369 58.369 60.161 -1.792 RESID 30 (S): CB 63.547 63.547 63.049 0.498 RESID 30 (S): H 8.438 8.438 8.560 -0.122 RESID 31 (V): N 118.013 118.013 115.117 2.896 RESID 31 (V): HA 4.098 4.098 3.823 0.275 RESID 31 (V): C 176.528 176.528 176.909 -0.381 RESID 31 (V): CA 62.070 62.070 61.521 0.549 RESID 31 (V): CB 32.507 32.507 32.297 0.210 RESID 31 (V): H 7.567 7.567 7.410 0.157 RESID 32 (R): N 124.719 124.719 126.184 -1.465 RESID 32 (R): HA 4.007 4.007 4.121 -0.114 RESID 32 (R): CA 58.009 58.009 58.849 -0.840 RESID 32 (R): CB 29.571 29.571 30.329 -0.758 RESID 32 (R): H 8.501 8.501 8.466 0.035 RESID 33 (H): HA 4.577 4.577 4.587 -0.010 RESID 33 (H): C 175.064 175.064 175.990 -0.926 RESID 33 (H): CA 56.814 56.814 55.639 1.175 RESID 33 (H): CB 29.091 29.091 30.276 -1.185 RESID 34 (G): N 109.357 109.357 107.856 1.501 RESID 34 (G): C 174.616 174.616 174.004 0.612 RESID 34 (G): CA 46.594 46.594 45.367 1.227 RESID 34 (G): H 8.469 8.469 7.575 0.894 RESID 35 (G): N 104.989 104.989 107.198 -2.209 RESID 35 (G): C 170.518 170.518 173.439 -2.921 RESID 35 (G): CA 44.641 44.641 43.362 1.279 RESID 35 (G): H 7.787 7.787 7.853 -0.066 RESID 36 (I): N 119.808 119.808 120.051 -0.243 RESID 36 (I): HA 4.746 4.746 4.873 -0.127 RESID 36 (I): C 174.616 174.616 175.081 -0.465 RESID 36 (I): CA 56.955 56.955 60.483 -3.528 RESID 36 (I): CB 35.618 35.618 39.788 -4.170 RESID 36 (I): H 8.362 8.362 7.760 0.602 RESID 37 (Y): N 123.168 123.168 126.994 -3.826 RESID 37 (Y): HA 5.268 5.268 4.924 0.344 RESID 37 (Y): C 176.069 176.069 176.184 -0.115 RESID 37 (Y): CA 55.959 55.959 55.663 0.296 RESID 37 (Y): CB 42.436 42.436 40.782 1.654 RESID 37 (Y): H 8.904 8.904 9.037 -0.133 RESID 38 (V): N 120.273 120.273 122.922 -2.649 RESID 38 (V): HA 3.799 3.799 4.203 -0.404 RESID 38 (V): C 175.886 175.886 176.537 -0.651 RESID 38 (V): CA 64.084 64.084 62.733 1.351 RESID 38 (V): CB 31.444 31.444 30.837 0.607 RESID 38 (V): H 9.230 9.230 9.108 0.122 RESID 39 (K): N 133.619 133.619 130.354 3.265 RESID 39 (K): HA 4.389 4.389 4.155 0.234 RESID 39 (K): C 174.763 174.763 175.812 -1.049 RESID 39 (K): CA 56.536 56.536 57.732 -1.196 RESID 39 (K): CB 34.539 34.539 33.207 1.332 RESID 39 (K): H 9.584 9.584 8.467 1.117 RESID 40 (A): N 117.459 117.459 118.053 -0.594 RESID 40 (A): HA 4.504 4.504 4.495 0.009 RESID 40 (A): C 174.686 174.686 174.519 0.167 RESID 40 (A): CA 51.897 51.897 52.058 -0.161 RESID 40 (A): CB 22.245 22.245 21.558 0.687 RESID 40 (A): H 7.584 7.584 7.360 0.224 RESID 41 (V): N 120.599 120.599 119.969 0.630 RESID 41 (V): HA 4.379 4.379 4.398 -0.019 RESID 41 (V): C 175.714 175.714 175.788 -0.074 RESID 41 (V): CA 61.149 61.149 61.122 0.027 RESID 41 (V): CB 32.506 32.506 35.073 -2.567 RESID 41 (V): H 8.747 8.747 8.382 0.365 RESID 42 (I): N 127.775 127.775 123.250 4.525 RESID 42 (I): HA 4.127 4.127 4.575 -0.448 RESID 42 (I): CA 58.826 58.826 57.381 1.445 RESID 42 (I): CB 38.216 38.216 37.037 1.179 RESID 42 (I): H 7.827 7.827 8.567 -0.740 RESID 43 (P): HA 4.475 4.475 4.486 -0.011 RESID 43 (P): C 177.234 177.234 176.541 0.693 RESID 43 (P): CA 64.177 64.177 62.762 1.415 RESID 43 (P): CB 31.801 31.801 32.520 -0.719 RESID 44 (Q): N 116.932 116.932 114.714 2.218 RESID 44 (Q): HA 3.848 3.848 3.961 -0.113 RESID 44 (Q): C 175.628 175.628 175.115 0.513 RESID 44 (Q): CA 58.141 58.141 56.890 1.251 RESID 44 (Q): CB 26.441 26.441 26.239 0.202 RESID 44 (Q): H 9.388 9.388 8.646 0.742 RESID 45 (G): N 106.131 106.131 103.650 2.481 RESID 45 (G): C 174.404 174.404 172.780 1.624 RESID 45 (G): CA 44.658 44.658 44.769 -0.111 RESID 45 (G): H 7.875 7.875 7.481 0.394 RESID 46 (A): N 121.011 121.011 123.156 -2.145 RESID 46 (A): HA 4.051 4.051 4.078 -0.027 RESID 46 (A): C 180.673 180.673 179.091 1.582 RESID 46 (A): CA 55.045 55.045 55.458 -0.413 RESID 46 (A): CB 18.508 18.508 18.651 -0.142 RESID 46 (A): H 9.017 9.017 8.923 0.094 RESID 47 (A): N 118.848 118.848 121.403 -2.555 RESID 47 (A): HA 4.068 4.068 3.888 0.180 RESID 47 (A): C 180.699 180.699 179.748 0.951 RESID 47 (A): CA 54.917 54.917 55.170 -0.253 RESID 47 (A): CB 18.630 18.630 17.917 0.713 RESID 47 (A): H 7.754 7.754 8.222 -0.468 RESID 48 (E): N 124.400 124.400 119.203 5.197 RESID 48 (E): HA 3.823 3.823 4.094 -0.271 RESID 48 (E): C 178.174 178.174 179.047 -0.873 RESID 48 (E): CA 59.909 59.909 58.286 1.623 RESID 48 (E): CB 29.759 29.759 29.230 0.530 RESID 48 (E): H 9.317 9.317 8.523 0.794 RESID 49 (S): N 113.388 113.388 114.388 -1.000 RESID 49 (S): HA 4.100 4.100 4.210 -0.110 RESID 49 (S): C 175.693 175.693 176.427 -0.734 RESID 49 (S): CA 61.233 61.233 60.826 0.407 RESID 49 (S): CB 62.780 62.780 63.273 -0.493 RESID 49 (S): H 8.115 8.115 8.349 -0.234 RESID 50 (D): N 120.047 120.047 119.675 0.372 RESID 50 (D): HA 4.378 4.378 4.585 -0.207 RESID 50 (D): C 177.650 177.650 177.220 0.430 RESID 50 (D): CA 57.214 57.214 54.557 2.657 RESID 50 (D): CB 44.241 44.241 42.061 2.180 RESID 50 (D): H 7.609 7.609 8.126 -0.517 RESID 51 (G): N 102.979 102.979 107.903 -4.924 RESID 51 (G): C 174.977 174.977 174.846 0.131 RESID 51 (G): CA 46.352 46.352 45.416 0.936 RESID 51 (G): H 7.372 7.372 8.084 -0.712 RESID 52 (R): N 117.579 117.579 117.844 -0.265 RESID 52 (R): HA 4.314 4.314 4.412 -0.098 RESID 52 (R): C 175.886 175.886 175.288 0.598 RESID 52 (R): CA 57.894 57.894 55.023 2.871 RESID 52 (R): CB 33.246 33.246 30.437 2.809 RESID 52 (R): H 7.966 7.966 7.767 0.199 RESID 53 (I): N 120.155 120.155 117.965 2.190 RESID 53 (I): HA 4.236 4.236 4.137 0.099 RESID 53 (I): C 173.773 173.773 172.958 0.815 RESID 53 (I): CA 61.405 61.405 60.265 1.140 RESID 53 (I): CB 39.641 39.641 41.318 -1.677 RESID 53 (I): H 8.225 8.225 6.859 1.366 RESID 54 (H): N 123.751 123.751 121.628 2.123 RESID 54 (H): HA 4.790 4.790 5.065 -0.275 RESID 54 (H): C 173.696 173.696 175.033 -1.337 RESID 54 (H): CA 54.844 54.844 54.818 0.026 RESID 54 (H): CB 33.566 33.566 33.750 -0.184 RESID 54 (H): H 9.061 9.061 8.326 0.735 RESID 55 (K): N 120.590 120.590 120.436 0.154 RESID 55 (K): HA 3.626 3.626 4.316 -0.690 RESID 55 (K): C 176.916 176.916 177.556 -0.640 RESID 55 (K): CA 58.304 58.304 57.819 0.485 RESID 55 (K): CB 32.421 32.421 32.759 -0.338 RESID 55 (K): H 8.670 8.670 8.873 -0.203 RESID 56 (G): N 114.645 114.645 112.593 2.052 RESID 56 (G): C 174.438 174.438 174.442 -0.004 RESID 56 (G): CA 44.762 44.762 45.080 -0.318 RESID 56 (G): H 9.201 9.201 8.741 0.460 RESID 57 (D): N 121.982 121.982 124.402 -2.420 RESID 57 (D): HA 4.887 4.887 4.861 0.026 RESID 57 (D): C 174.623 174.623 175.276 -0.653 RESID 57 (D): CA 55.836 55.836 55.178 0.658 RESID 57 (D): CB 41.083 41.083 41.337 -0.254 RESID 57 (D): H 8.058 8.058 7.615 0.443 RESID 58 (R): N 123.240 123.240 118.333 4.907 RESID 58 (R): HA 4.615 4.615 4.870 -0.255 RESID 58 (R): C 175.573 175.573 174.496 1.077 RESID 58 (R): CA 54.521 54.521 53.328 1.193 RESID 58 (R): CB 33.701 33.701 32.775 0.926 RESID 58 (R): H 9.078 9.078 8.737 0.341 RESID 59 (V): N 126.202 126.202 121.849 4.353 RESID 59 (V): HA 3.863 3.863 4.375 -0.512 RESID 59 (V): C 174.458 174.458 175.830 -1.372 RESID 59 (V): CA 62.203 62.203 62.378 -0.175 RESID 59 (V): CB 30.998 30.998 32.003 -1.005 RESID 59 (V): H 8.897 8.897 8.757 0.140 RESID 60 (L): N 127.163 127.163 128.085 -0.922 RESID 60 (L): HA 4.296 4.296 4.414 -0.118 RESID 60 (L): C 178.289 178.289 176.606 1.683 RESID 60 (L): CA 56.054 56.054 56.338 -0.284 RESID 60 (L): CB 42.612 42.612 42.835 -0.223 RESID 60 (L): H 9.213 9.213 8.534 0.679 RESID 61 (A): N 118.886 118.886 117.485 1.401 RESID 61 (A): HA 4.954 4.954 5.169 -0.215 RESID 61 (A): C 175.288 175.288 175.313 -0.025 RESID 61 (A): CA 52.279 52.279 50.457 1.822 RESID 61 (A): CB 22.096 22.096 22.381 -0.285 RESID 61 (A): H 7.741 7.741 7.344 0.397 RESID 62 (V): N 119.929 119.929 120.477 -0.548 RESID 62 (V): HA 4.450 4.450 4.277 0.173 RESID 62 (V): C 175.323 175.323 176.252 -0.929 RESID 62 (V): CA 60.418 60.418 60.723 -0.305 RESID 62 (V): CB 34.050 34.050 34.405 -0.355 RESID 62 (V): H 8.256 8.256 8.547 -0.291 RESID 63 (N): N 128.933 128.933 127.522 1.411 RESID 63 (N): HA 4.545 4.545 4.316 0.229 RESID 63 (N): C 175.197 175.197 175.183 0.014 RESID 63 (N): CA 54.168 54.168 54.422 -0.254 RESID 63 (N): CB 36.896 36.896 38.080 -1.184 RESID 63 (N): H 10.392 10.392 9.374 1.018 RESID 64 (G): N 103.413 103.413 103.342 0.071 RESID 64 (G): C 173.872 173.872 174.350 -0.478 RESID 64 (G): CA 45.171 45.171 45.087 0.084 RESID 64 (G): H 9.085 9.085 8.463 0.622 RESID 65 (V): N 123.643 123.643 124.316 -0.673 RESID 65 (V): HA 3.948 3.948 4.046 -0.098 RESID 65 (V): C 175.645 175.645 175.760 -0.115 RESID 65 (V): CA 62.136 62.136 61.939 0.197 RESID 65 (V): CB 31.640 31.640 31.902 -0.262 RESID 65 (V): H 8.028 8.028 7.872 0.157 RESID 66 (S): N 120.923 120.923 124.621 -3.698 RESID 66 (S): HA 4.334 4.334 4.155 0.179 RESID 66 (S): C 176.388 176.388 173.928 2.460 RESID 66 (S): CA 58.342 58.342 59.855 -1.512 RESID 66 (S): CB 63.562 63.562 63.196 0.366 RESID 66 (S): H 8.647 8.647 8.751 -0.104 RESID 67 (L): N 125.116 125.116 126.402 -1.286 RESID 67 (L): HA 4.438 4.438 4.603 -0.165 RESID 67 (L): C 176.462 176.462 176.560 -0.098 RESID 67 (L): CA 53.732 53.732 54.366 -0.634 RESID 67 (L): CB 40.890 40.890 42.781 -1.891 RESID 67 (L): H 8.292 8.292 8.857 -0.565 RESID 68 (E): N 123.552 123.552 119.626 3.926 RESID 68 (E): HA 4.035 4.035 4.144 -0.109 RESID 68 (E): C 177.767 177.767 177.037 0.730 RESID 68 (E): CA 58.571 58.571 58.101 0.470 RESID 68 (E): CB 29.052 29.052 29.244 -0.192 RESID 68 (E): H 8.305 8.305 7.691 0.614 RESID 69 (G): N 115.496 115.496 113.166 2.330 RESID 69 (G): C 173.618 173.618 174.282 -0.664 RESID 69 (G): CA 45.396 45.396 44.976 0.420 RESID 69 (G): H 8.977 8.977 9.102 -0.125 RESID 70 (A): N 121.999 121.999 123.977 -1.978 RESID 70 (A): HA 4.502 4.502 4.503 -0.001 RESID 70 (A): C 179.820 179.820 176.455 3.365 RESID 70 (A): CA 52.415 52.415 51.746 0.669 RESID 70 (A): CB 19.638 19.638 19.741 -0.103 RESID 70 (A): H 7.807 7.807 8.061 -0.254 RESID 71 (T): N 111.294 111.294 113.998 -2.704 RESID 71 (T): HA 4.515 4.515 4.276 0.239 RESID 71 (T): C 174.717 174.717 176.102 -1.385 RESID 71 (T): CA 60.692 60.692 60.772 -0.080 RESID 71 (T): CB 71.274 71.274 70.647 0.627 RESID 71 (T): H 8.222 8.222 7.832 0.390 RESID 72 (H): N 121.871 121.871 119.038 2.833 RESID 72 (H): HA 3.860 3.860 4.285 -0.425 RESID 72 (H): C 176.702 176.702 177.485 -0.783 RESID 72 (H): CA 61.983 61.983 59.816 2.167 RESID 72 (H): CB 30.047 30.047 28.855 1.192 RESID 72 (H): H 9.217 9.217 8.909 0.308 RESID 73 (K): N 116.941 116.941 119.407 -2.466 RESID 73 (K): HA 3.824 3.824 3.856 -0.032 RESID 73 (K): C 178.288 178.288 179.329 -1.041 RESID 73 (K): CA 59.350 59.350 59.773 -0.423 RESID 73 (K): CB 32.811 32.811 31.913 0.898 RESID 73 (K): H 8.429 8.429 7.614 0.815 RESID 74 (Q): N 116.915 116.915 117.693 -0.778 RESID 74 (Q): HA 3.869 3.869 4.017 -0.148 RESID 74 (Q): C 179.732 179.732 178.561 1.171 RESID 74 (Q): CA 58.599 58.599 58.432 0.167 RESID 74 (Q): CB 28.351 28.351 28.050 0.301 RESID 74 (Q): H 7.660 7.660 7.755 -0.095 RESID 75 (A): N 122.673 122.673 123.069 -0.396 RESID 75 (A): HA 3.788 3.788 3.999 -0.211 RESID 75 (A): C 179.078 179.078 179.717 -0.639 RESID 75 (A): CA 55.566 55.566 55.310 0.256 RESID 75 (A): CB 18.851 18.851 18.310 0.541 RESID 75 (A): H 8.379 8.379 8.396 -0.017 RESID 76 (V): N 112.831 112.831 117.995 -5.164 RESID 76 (V): HA 3.505 3.505 3.749 -0.244 RESID 76 (V): CA 65.895 65.895 66.635 -0.740 RESID 76 (V): CB 30.691 30.691 31.435 -0.744 RESID 76 (V): H 8.239 8.239 7.937 0.302 RESID 77 (C): C 177.150 177.150 177.104 0.046 RESID 77 (C): CA 60.391 60.391 63.362 -2.971 RESID 77 (C): CB 35.782 35.782 25.493 10.289 RESID 78 (T): N 117.507 117.507 116.796 0.711 RESID 78 (T): HA 3.858 3.858 4.050 -0.192 RESID 78 (T): C 176.460 176.460 175.787 0.673 RESID 78 (T): CA 67.123 67.123 66.363 0.760 RESID 78 (T): CB 68.123 68.123 68.796 -0.673 RESID 78 (T): H 8.015 8.015 8.069 -0.054 RESID 79 (L): N 119.666 119.666 120.495 -0.829 RESID 79 (L): HA 3.750 3.750 3.980 -0.230 RESID 79 (L): CA 58.190 58.190 57.979 0.211 RESID 79 (L): CB 42.072 42.072 41.772 0.300 RESID 79 (L): H 7.984 7.984 7.716 0.268 RESID 80 (R): HA 4.197 4.197 4.091 0.106 RESID 80 (R): C 177.750 177.750 178.609 -0.859 RESID 80 (R): CA 58.307 58.307 58.386 -0.079 RESID 80 (R): CB 30.092 30.092 29.838 0.254 RESID 81 (N): N 119.843 119.843 119.172 0.671 RESID 81 (N): HA 4.984 4.984 4.684 0.300 RESID 81 (N): C 174.819 174.819 174.769 0.050 RESID 81 (N): CA 53.113 53.113 53.042 0.070 RESID 81 (N): CB 37.668 37.668 37.386 0.282 RESID 81 (N): H 7.648 7.648 7.936 -0.288 RESID 82 (T): N 109.907 109.907 111.679 -1.772 RESID 82 (T): HA 4.447 4.447 4.684 -0.237 RESID 82 (T): C 175.114 175.114 174.228 0.886 RESID 82 (T): CA 59.944 59.944 60.381 -0.437 RESID 82 (T): CB 72.611 72.611 71.856 0.755 RESID 82 (T): H 7.668 7.668 7.763 -0.095 RESID 83 (G): N 109.505 109.505 106.603 2.902 RESID 83 (G): C 173.467 173.467 174.995 -1.528 RESID 83 (G): CA 44.092 44.092 44.289 -0.197 RESID 83 (G): H 8.421 8.421 8.493 -0.072 RESID 84 (Q): N 117.276 117.276 119.511 -2.235 RESID 84 (Q): HA 3.963 3.963 4.119 -0.156 RESID 84 (Q): C 175.254 175.254 176.365 -1.111 RESID 84 (Q): CA 58.443 58.443 58.462 -0.019 RESID 84 (Q): CB 28.973 28.973 29.082 -0.109 RESID 84 (Q): H 8.224 8.224 8.600 -0.376 RESID 85 (V): N 116.186 116.186 116.605 -0.419 RESID 85 (V): HA 4.654 4.654 4.228 0.426 RESID 85 (V): C 175.879 175.879 175.528 0.351 RESID 85 (V): CA 61.298 61.298 61.828 -0.530 RESID 85 (V): CB 33.130 33.130 33.050 0.080 RESID 85 (V): H 7.699 7.699 7.738 -0.039 RESID 86 (V): N 128.499 128.499 125.915 2.584 RESID 86 (V): HA 4.447 4.447 4.263 0.184 RESID 86 (V): C 173.365 173.365 174.348 -0.983 RESID 86 (V): CA 60.965 60.965 61.442 -0.477 RESID 86 (V): CB 34.987 34.987 32.880 2.107 RESID 86 (V): H 9.043 9.043 9.120 -0.077 RESID 87 (H): N 126.357 126.357 125.859 0.498 RESID 87 (H): HA 4.996 4.996 5.554 -0.558 RESID 87 (H): C 174.387 174.387 174.624 -0.237 RESID 87 (H): CA 55.802 55.802 54.703 1.099 RESID 87 (H): CB 31.179 31.179 31.212 -0.033 RESID 87 (H): H 8.855 8.855 8.932 -0.077 RESID 88 (L): N 126.780 126.780 119.643 7.137 RESID 88 (L): HA 4.960 4.960 4.976 -0.016 RESID 88 (L): C 173.365 173.365 174.136 -0.771 RESID 88 (L): CA 53.494 53.494 54.100 -0.606 RESID 88 (L): CB 45.187 45.187 45.311 -0.124 RESID 88 (L): H 9.016 9.016 8.018 0.998 RESID 89 (L): N 124.435 124.435 122.414 2.021 RESID 89 (L): HA 4.721 4.721 4.818 -0.097 RESID 89 (L): C 175.213 175.213 176.435 -1.222 RESID 89 (L): CA 53.661 53.661 54.449 -0.788 RESID 89 (L): CB 45.391 45.391 42.374 3.017 RESID 89 (L): H 7.965 7.965 7.974 -0.009 RESID 90 (L): N 127.444 127.444 121.629 5.815 RESID 90 (L): HA 5.283 5.283 5.015 0.268 RESID 90 (L): C 173.560 173.560 175.811 -2.251 RESID 90 (L): CA 54.088 54.088 52.163 1.925 RESID 90 (L): CB 45.956 45.956 42.978 2.978 RESID 90 (L): H 8.909 8.909 8.674 0.235 RESID 91 (E): N 118.954 118.954 120.308 -1.354 RESID 91 (E): HA 5.062 5.062 5.125 -0.063 RESID 91 (E): C 176.652 176.652 175.212 1.440 RESID 91 (E): CA 53.787 53.787 54.139 -0.352 RESID 91 (E): CB 33.846 33.846 33.830 0.016 RESID 91 (E): H 8.813 8.813 9.021 -0.208 RESID 92 (K): N 129.055 129.055 127.303 1.752 RESID 92 (K): HA 4.387 4.387 4.503 -0.116 RESID 92 (K): C 178.000 178.000 176.354 1.646 RESID 92 (K): CA 56.262 56.262 55.791 0.471 RESID 92 (K): CB 32.071 32.071 32.987 -0.916 RESID 92 (K): H 9.362 9.362 9.006 0.356 RESID 93 (G): N 117.893 117.893 112.592 5.301 RESID 93 (G): C 173.147 173.147 175.026 -1.879 RESID 93 (G): CA 45.173 45.173 46.349 -1.176 RESID 93 (G): H 9.698 9.698 9.836 -0.138 RESID 94 (Q): N 116.797 116.797 121.347 -4.550 RESID 94 (Q): HA 4.262 4.262 4.320 -0.058 RESID 94 (Q): C 175.942 175.942 175.753 0.189 RESID 94 (Q): CA 55.514 55.514 57.724 -2.209 RESID 94 (Q): CB 29.688 29.688 29.499 0.189 RESID 94 (Q): H 8.252 8.252 8.491 -0.239 RESID 95 (S): N 118.117 118.117 116.975 1.142 RESID 95 (S): HA 4.658 4.658 4.449 0.209 RESID 95 (S): CA 56.588 56.588 57.425 -0.837 RESID 95 (S): CB 63.194 63.194 63.276 -0.082 RESID 95 (S): H 8.377 8.377 8.345 0.032 RESID 96 (P): HA 4.477 4.477 4.474 0.003 RESID 96 (P): C 176.291 176.291 176.373 -0.082 RESID 96 (P): CA 63.511 63.511 62.867 0.644 RESID 96 (P): CB 31.953 31.953 32.123 -0.170 N HA C CA CB H RESID 3 (K): 1.897 -0.212 ----- -0.119 -0.956 -0.155 RESID 4 (P): ----- -0.189 0.086 0.381 0.985 ----- RESID 5 (G): -1.008 ----- -0.051 0.242 ----- 0.319 RESID 6 (D): -0.659 -0.212 0.237 0.111 -0.552 0.021 RESID 7 (I): -0.106 0.340 0.932 -0.875 -1.228 -0.008 RESID 8 (F): 0.840 0.020 -2.140 0.525 0.091 0.877 RESID 9 (E): -1.543 0.716 -0.022 -1.371 1.521 -0.032 RESID 10 (V): 1.453 -0.466 -0.789 1.032 1.023 0.512 RESID 11 (E): 3.658 0.167 -0.948 0.299 0.286 -0.526 RESID 12 (L): -0.093 -0.008 -1.526 -0.578 0.073 -0.054 RESID 13 (A): 0.314 0.717 0.076 -2.040 -0.218 -0.100 RESID 14 (K): -3.355 -0.316 0.280 -0.086 1.326 0.305 RESID 15 (N): 2.615 0.495 ----- -1.187 1.904 -0.182 RESID 16 (D): ----- 0.065 -0.248 0.216 -0.731 ----- RESID 17 (N): -0.052 -0.069 0.042 -0.550 0.433 0.153 RESID 18 (S): -2.357 0.290 ----- -1.856 0.368 0.417 RESID 19 (L): ----- -0.623 0.374 1.608 -0.026 ----- RESID 20 (G): -0.536 ----- 2.919 2.088 ----- 0.611 RESID 21 (I): -4.140 0.495 0.294 0.876 3.707 0.127 RESID 22 (C): 3.484 ----- 2.140 -4.560 5.380 0.146 RESID 23 (V): -0.780 0.101 0.003 -0.924 -0.350 -0.622 RESID 24 (T): 1.923 0.206 -1.596 -1.017 0.342 1.095 RESID 25 (G): 1.157 ----- 0.298 -0.117 ----- -0.033 RESID 26 (G): -2.161 ----- 1.288 -1.868 ----- -0.386 RESID 27 (V): -5.585 0.127 -1.099 1.043 0.941 0.049 RESID 28 (N): 4.956 0.422 -0.345 -0.684 0.650 0.213 RESID 29 (T): 2.177 0.460 ----- 0.168 1.537 0.319 RESID 30 (S): -0.914 0.427 0.004 -1.792 0.498 -0.122 RESID 31 (V): 2.896 0.275 -0.381 0.549 0.210 0.157 RESID 32 (R): -1.465 -0.114 ----- -0.840 -0.758 0.035 RESID 33 (H): ----- -0.010 -0.926 1.175 -1.185 ----- RESID 34 (G): 1.501 ----- 0.612 1.227 ----- 0.894 RESID 35 (G): -2.209 ----- -2.921 1.279 ----- -0.066 RESID 36 (I): -0.243 -0.127 -0.465 -3.528 -4.170 0.602 RESID 37 (Y): -3.826 0.344 -0.115 0.296 1.654 -0.133 RESID 38 (V): -2.649 -0.404 -0.651 1.351 0.607 0.122 RESID 39 (K): 3.265 0.234 -1.049 -1.196 1.332 1.117 RESID 40 (A): -0.594 0.009 0.167 -0.161 0.687 0.224 RESID 41 (V): 0.630 -0.019 -0.074 0.027 -2.567 0.365 RESID 42 (I): 4.525 -0.448 ----- 1.445 1.179 -0.740 RESID 43 (P): ----- -0.011 0.693 1.415 -0.719 ----- RESID 44 (Q): 2.218 -0.113 0.513 1.251 0.202 0.742 RESID 45 (G): 2.481 ----- 1.624 -0.111 ----- 0.394 RESID 46 (A): -2.145 -0.027 1.582 -0.413 -0.142 0.094 RESID 47 (A): -2.555 0.180 0.951 -0.253 0.713 -0.468 RESID 48 (E): 5.197 -0.271 -0.873 1.623 0.530 0.794 RESID 49 (S): -1.000 -0.110 -0.734 0.407 -0.493 -0.234 RESID 50 (D): 0.372 -0.207 0.430 2.657 2.180 -0.517 RESID 51 (G): -4.924 ----- 0.131 0.936 ----- -0.712 RESID 52 (R): -0.265 -0.098 0.598 2.871 2.809 0.199 RESID 53 (I): 2.190 0.099 0.815 1.140 -1.677 1.366 RESID 54 (H): 2.123 -0.275 -1.337 0.026 -0.184 0.735 RESID 55 (K): 0.154 -0.690 -0.640 0.485 -0.338 -0.203 RESID 56 (G): 2.052 ----- -0.004 -0.318 ----- 0.460 RESID 57 (D): -2.420 0.026 -0.653 0.658 -0.254 0.443 RESID 58 (R): 4.907 -0.255 1.077 1.193 0.926 0.341 RESID 59 (V): 4.353 -0.512 -1.372 -0.175 -1.005 0.140 RESID 60 (L): -0.922 -0.118 1.683 -0.284 -0.223 0.679 RESID 61 (A): 1.401 -0.215 -0.025 1.822 -0.285 0.397 RESID 62 (V): -0.548 0.173 -0.929 -0.305 -0.355 -0.291 RESID 63 (N): 1.411 0.229 0.014 -0.254 -1.184 1.018 RESID 64 (G): 0.071 ----- -0.478 0.084 ----- 0.622 RESID 65 (V): -0.673 -0.098 -0.115 0.197 -0.262 0.157 RESID 66 (S): -3.698 0.179 2.460 -1.512 0.366 -0.104 RESID 67 (L): -1.286 -0.165 -0.098 -0.634 -1.891 -0.565 RESID 68 (E): 3.926 -0.109 0.730 0.470 -0.192 0.614 RESID 69 (G): 2.330 ----- -0.664 0.420 ----- -0.125 RESID 70 (A): -1.978 -0.001 3.365 0.669 -0.103 -0.254 RESID 71 (T): -2.704 0.239 -1.385 -0.080 0.627 0.390 RESID 72 (H): 2.833 -0.425 -0.783 2.167 1.192 0.308 RESID 73 (K): -2.466 -0.032 -1.041 -0.423 0.898 0.815 RESID 74 (Q): -0.778 -0.148 1.171 0.167 0.301 -0.095 RESID 75 (A): -0.396 -0.211 -0.639 0.256 0.541 -0.017 RESID 76 (V): -5.164 -0.244 ----- -0.740 -0.744 0.302 RESID 77 (C): ----- ----- 0.046 -2.971 10.289 ----- RESID 78 (T): 0.711 -0.192 0.673 0.760 -0.673 -0.054 RESID 79 (L): -0.829 -0.230 ----- 0.211 0.300 0.268 RESID 80 (R): ----- 0.106 -0.859 -0.079 0.254 ----- RESID 81 (N): 0.671 0.300 0.050 0.070 0.282 -0.288 RESID 82 (T): -1.772 -0.237 0.886 -0.437 0.755 -0.095 RESID 83 (G): 2.902 ----- -1.528 -0.197 ----- -0.072 RESID 84 (Q): -2.235 -0.156 -1.111 -0.019 -0.109 -0.376 RESID 85 (V): -0.419 0.426 0.351 -0.530 0.080 -0.039 RESID 86 (V): 2.584 0.184 -0.983 -0.477 2.107 -0.077 RESID 87 (H): 0.498 -0.558 -0.237 1.099 -0.033 -0.077 RESID 88 (L): 7.137 -0.016 -0.771 -0.606 -0.124 0.998 RESID 89 (L): 2.021 -0.097 -1.222 -0.788 3.017 -0.009 RESID 90 (L): 5.815 0.268 -2.251 1.925 2.978 0.235 RESID 91 (E): -1.354 -0.063 1.440 -0.352 0.016 -0.208 RESID 92 (K): 1.752 -0.116 1.646 0.471 -0.916 0.356 RESID 93 (G): 5.301 ----- -1.879 -1.176 ----- -0.138 RESID 94 (Q): -4.550 -0.058 0.189 -2.209 0.189 -0.239 RESID 95 (S): 1.142 0.209 ----- -0.837 -0.082 0.032 RESID 96 (P): ----- 0.003 -0.082 0.644 -0.170 ----- DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 86 Average Difference: -0.308 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 106 Average Difference: -0.040 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 86 Average Difference: 0.062 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 95 Average Difference: -0.012 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.752 ppm Count: 82 Average Difference: -0.404 +/- 1.715 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 86 Average Difference: -0.153 +/- 0.437 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.596 -0.122 RESID 2 (P): C 175.857 175.857 175.826 0.031 RESID 2 (P): CA 62.843 62.843 62.538 0.305 RESID 2 (P): CB 32.268 32.268 32.977 -0.709 RESID 3 (K): N 124.698 124.698 119.602 5.096 RESID 3 (K): HA 4.590 4.590 4.575 0.015 RESID 3 (K): CA 53.618 53.618 53.693 -0.075 RESID 3 (K): CB 31.556 31.556 32.980 -1.424 RESID 3 (K): H 8.952 8.952 8.247 0.705 RESID 4 (P): HA 3.944 3.944 4.070 -0.126 RESID 4 (P): C 177.504 177.504 177.045 0.459 RESID 4 (P): CA 64.544 64.544 64.241 0.303 RESID 4 (P): CB 31.770 31.770 31.371 0.399 RESID 5 (G): N 113.728 113.728 113.601 0.127 RESID 5 (G): C 174.146 174.146 173.989 0.157 RESID 5 (G): CA 45.033 45.033 44.720 0.313 RESID 5 (G): H 9.011 9.011 8.344 0.667 RESID 6 (D): N 121.776 121.776 122.622 -0.846 RESID 6 (D): HA 4.670 4.670 4.690 -0.020 RESID 6 (D): C 175.673 175.673 175.894 -0.221 RESID 6 (D): CA 54.918 54.918 54.374 0.544 RESID 6 (D): CB 41.446 41.446 41.891 -0.445 RESID 6 (D): H 8.468 8.468 8.052 0.416 RESID 7 (I): N 121.570 121.570 123.955 -2.385 RESID 7 (I): HA 5.331 5.331 4.814 0.517 RESID 7 (I): C 176.824 176.824 175.997 0.827 RESID 7 (I): CA 59.601 59.601 60.823 -1.222 RESID 7 (I): CB 38.254 38.254 38.863 -0.609 RESID 7 (I): H 8.362 8.362 8.315 0.047 RESID 8 (F): N 125.816 125.816 124.847 0.969 RESID 8 (F): HA 5.072 5.072 5.072 0.000 RESID 8 (F): C 171.149 171.149 173.361 -2.212 RESID 8 (F): CA 55.529 55.529 55.349 0.180 RESID 8 (F): CB 41.312 41.312 41.185 0.127 RESID 8 (F): H 9.476 9.476 8.739 0.737 RESID 9 (E): N 118.961 118.961 119.688 -0.727 RESID 9 (E): HA 5.213 5.213 4.273 0.940 RESID 9 (E): C 175.995 175.995 175.646 0.349 RESID 9 (E): CA 53.989 53.989 55.082 -1.093 RESID 9 (E): CB 33.428 33.428 31.767 1.661 RESID 9 (E): H 8.490 8.490 8.453 0.037 RESID 10 (V): N 119.964 119.964 117.146 2.818 RESID 10 (V): HA 4.137 4.137 4.563 -0.426 RESID 10 (V): C 173.221 173.221 173.646 -0.425 RESID 10 (V): CA 61.091 61.091 59.550 1.541 RESID 10 (V): CB 36.766 36.766 35.592 1.174 RESID 10 (V): H 8.577 8.577 7.718 0.859 RESID 11 (E): N 126.219 126.219 122.675 3.544 RESID 11 (E): HA 4.955 4.955 5.334 -0.379 RESID 11 (E): C 174.538 174.538 175.612 -1.074 RESID 11 (E): CA 54.862 54.862 54.723 0.139 RESID 11 (E): CB 30.836 30.836 30.919 -0.083 RESID 11 (E): H 7.794 7.794 8.344 -0.550 RESID 12 (L): N 126.212 126.212 125.624 0.588 RESID 12 (L): HA 4.646 4.646 4.722 -0.076 RESID 12 (L): C 173.916 173.916 175.370 -1.454 RESID 12 (L): CA 53.137 53.137 53.724 -0.587 RESID 12 (L): CB 46.126 46.126 46.718 -0.592 RESID 12 (L): H 8.848 8.848 8.846 0.002 RESID 13 (A): N 126.357 126.357 124.684 1.673 RESID 13 (A): HA 5.095 5.095 4.492 0.603 RESID 13 (A): C 177.352 177.352 176.969 0.383 RESID 13 (A): CA 49.920 49.920 51.459 -1.539 RESID 13 (A): CB 19.377 19.377 20.381 -1.004 RESID 13 (A): H 8.494 8.494 8.457 0.037 RESID 14 (K): N 120.000 120.000 119.810 0.190 RESID 14 (K): HA 3.752 3.752 4.162 -0.410 RESID 14 (K): C 176.313 176.313 176.573 -0.260 RESID 14 (K): CA 57.762 57.762 57.006 0.756 RESID 14 (K): CB 34.469 34.469 33.328 1.141 RESID 14 (K): H 8.496 8.496 8.267 0.229 RESID 15 (N): N 117.473 117.473 117.022 0.451 RESID 15 (N): HA 4.917 4.917 4.379 0.538 RESID 15 (N): CA 52.487 52.487 53.076 -0.589 RESID 15 (N): CB 40.684 40.684 38.943 1.741 RESID 15 (N): H 8.079 8.079 8.311 -0.232 RESID 16 (D): HA 4.259 4.259 4.311 -0.052 RESID 16 (D): C 175.515 175.515 175.394 0.121 RESID 16 (D): CA 55.520 55.520 55.124 0.396 RESID 16 (D): CB 39.303 39.303 40.237 -0.934 RESID 17 (N): N 110.160 110.160 112.742 -2.582 RESID 17 (N): HA 4.232 4.232 4.352 -0.120 RESID 17 (N): C 174.550 174.550 174.502 0.048 RESID 17 (N): CA 54.349 54.349 54.884 -0.535 RESID 17 (N): CB 38.455 38.455 38.586 -0.131 RESID 17 (N): H 8.959 8.959 8.771 0.188 RESID 18 (S): N 112.013 112.013 115.572 -3.559 RESID 18 (S): HA 4.976 4.976 4.611 0.365 RESID 18 (S): CA 56.519 56.519 58.563 -2.044 RESID 18 (S): CB 65.053 65.053 64.303 0.750 RESID 18 (S): H 7.892 7.892 7.434 0.458 RESID 19 (L): HA 4.256 4.256 4.402 -0.146 RESID 19 (L): C 176.996 176.996 177.340 -0.344 RESID 19 (L): CA 55.945 55.945 54.602 1.343 RESID 19 (L): CB 43.178 43.178 43.302 -0.124 RESID 20 (G): N 105.651 105.651 107.082 -1.431 RESID 20 (G): C 176.218 176.218 173.457 2.761 RESID 20 (G): CA 46.868 46.868 44.747 2.121 RESID 20 (G): H 8.804 8.804 8.390 0.414 RESID 21 (I): N 115.348 115.348 119.223 -3.875 RESID 21 (I): HA 4.842 4.842 4.345 0.497 RESID 21 (I): C 175.987 175.987 175.656 0.331 RESID 21 (I): CA 59.795 59.795 59.059 0.736 RESID 21 (I): CB 42.334 42.334 38.377 3.957 RESID 21 (I): H 7.775 7.775 7.559 0.216 RESID 22 (C): N 123.503 123.503 119.687 3.816 RESID 22 (C): C 176.187 176.187 174.031 2.156 RESID 22 (C): CA 53.779 53.779 58.224 -4.445 RESID 22 (C): CB 36.527 36.527 31.294 5.233 RESID 22 (C): H 8.533 8.533 8.334 0.199 RESID 23 (V): N 114.882 114.882 115.391 -0.509 RESID 23 (V): HA 5.448 5.448 5.350 0.098 RESID 23 (V): C 174.219 174.219 174.389 -0.170 RESID 23 (V): CA 59.422 59.422 60.180 -0.758 RESID 23 (V): CB 35.094 35.094 35.506 -0.412 RESID 23 (V): H 7.720 7.720 8.348 -0.628 RESID 24 (T): N 115.462 115.462 114.281 1.181 RESID 24 (T): HA 4.691 4.691 4.429 0.262 RESID 24 (T): C 171.649 171.649 173.264 -1.615 RESID 24 (T): CA 59.560 59.560 59.688 -0.128 RESID 24 (T): CB 70.573 70.573 70.177 0.397 RESID 24 (T): H 9.175 9.175 8.190 0.985 RESID 25 (G): N 111.734 111.734 110.595 1.139 RESID 25 (G): C 174.216 174.216 173.963 0.253 RESID 25 (G): CA 44.664 44.664 44.741 -0.077 RESID 25 (G): H 8.323 8.323 7.965 0.358 RESID 26 (G): N 107.524 107.524 108.826 -1.302 RESID 26 (G): C 176.306 176.306 174.910 1.396 RESID 26 (G): CA 43.770 43.770 45.635 -1.865 RESID 26 (G): H 7.541 7.541 7.914 -0.373 RESID 27 (V): N 116.903 116.903 123.555 -6.652 RESID 27 (V): HA 4.128 4.128 4.123 0.005 RESID 27 (V): C 175.716 175.716 176.992 -1.276 RESID 27 (V): CA 63.894 63.894 62.488 1.406 RESID 27 (V): CB 31.963 31.963 31.035 0.928 RESID 27 (V): H 8.055 8.055 8.046 0.009 RESID 28 (N): N 117.840 117.840 113.406 4.434 RESID 28 (N): HA 4.803 4.803 4.558 0.245 RESID 28 (N): C 174.846 174.846 174.945 -0.099 RESID 28 (N): CA 53.480 53.480 54.347 -0.867 RESID 28 (N): CB 37.754 37.754 37.232 0.522 RESID 28 (N): H 8.779 8.779 7.996 0.783 RESID 29 (T): N 111.408 111.408 109.357 2.051 RESID 29 (T): HA 4.690 4.690 4.241 0.449 RESID 29 (T): CA 61.624 61.624 62.035 -0.410 RESID 29 (T): CB 70.939 70.939 69.474 1.465 RESID 29 (T): H 7.857 7.857 7.727 0.130 RESID 30 (S): N 113.816 113.816 114.268 -0.452 RESID 30 (S): HA 4.537 4.537 4.109 0.428 RESID 30 (S): C 174.867 174.867 174.973 -0.106 RESID 30 (S): CA 58.369 58.369 60.098 -1.729 RESID 30 (S): CB 63.547 63.547 62.691 0.856 RESID 30 (S): H 8.438 8.438 8.547 -0.109 RESID 31 (V): N 118.013 118.013 117.157 0.856 RESID 31 (V): HA 4.098 4.098 3.730 0.368 RESID 31 (V): C 176.528 176.528 176.136 0.392 RESID 31 (V): CA 62.070 62.070 62.330 -0.260 RESID 31 (V): CB 32.507 32.507 32.698 -0.191 RESID 31 (V): H 7.567 7.567 7.468 0.099 RESID 32 (R): N 124.719 124.719 125.321 -0.602 RESID 32 (R): HA 4.007 4.007 3.936 0.071 RESID 32 (R): CA 58.009 58.009 58.483 -0.474 RESID 32 (R): CB 29.571 29.571 29.618 -0.047 RESID 32 (R): H 8.501 8.501 8.502 -0.001 RESID 33 (H): HA 4.577 4.577 4.572 0.005 RESID 33 (H): C 175.064 175.064 175.898 -0.834 RESID 33 (H): CA 56.814 56.814 56.957 -0.143 RESID 33 (H): CB 29.091 29.091 30.739 -1.648 RESID 34 (G): N 109.357 109.357 106.821 2.536 RESID 34 (G): C 174.616 174.616 174.583 0.033 RESID 34 (G): CA 46.594 46.594 44.947 1.647 RESID 34 (G): H 8.469 8.469 7.850 0.619 RESID 35 (G): N 104.989 104.989 108.330 -3.341 RESID 35 (G): C 170.518 170.518 174.088 -3.570 RESID 35 (G): CA 44.641 44.641 43.692 0.949 RESID 35 (G): H 7.787 7.787 7.862 -0.075 RESID 36 (I): N 119.808 119.808 120.843 -1.035 RESID 36 (I): HA 4.746 4.746 4.530 0.216 RESID 36 (I): C 174.616 174.616 175.193 -0.577 RESID 36 (I): CA 56.955 56.955 60.827 -3.872 RESID 36 (I): CB 35.618 35.618 37.170 -1.552 RESID 36 (I): H 8.362 8.362 8.032 0.330 RESID 37 (Y): N 123.168 123.168 126.979 -3.811 RESID 37 (Y): HA 5.268 5.268 4.519 0.749 RESID 37 (Y): C 176.069 176.069 175.538 0.531 RESID 37 (Y): CA 55.959 55.959 56.971 -1.012 RESID 37 (Y): CB 42.436 42.436 40.946 1.490 RESID 37 (Y): H 8.904 8.904 9.103 -0.199 RESID 38 (V): N 120.273 120.273 121.295 -1.022 RESID 38 (V): HA 3.799 3.799 4.249 -0.450 RESID 38 (V): C 175.886 175.886 176.391 -0.505 RESID 38 (V): CA 64.084 64.084 62.574 1.510 RESID 38 (V): CB 31.444 31.444 30.786 0.658 RESID 38 (V): H 9.230 9.230 8.836 0.394 RESID 39 (K): N 133.619 133.619 128.767 4.852 RESID 39 (K): HA 4.389 4.389 4.144 0.245 RESID 39 (K): C 174.763 174.763 175.501 -0.738 RESID 39 (K): CA 56.536 56.536 58.127 -1.591 RESID 39 (K): CB 34.539 34.539 33.127 1.413 RESID 39 (K): H 9.584 9.584 8.209 1.375 RESID 40 (A): N 117.459 117.459 117.162 0.297 RESID 40 (A): HA 4.504 4.504 4.518 -0.014 RESID 40 (A): C 174.686 174.686 174.355 0.331 RESID 40 (A): CA 51.897 51.897 51.749 0.148 RESID 40 (A): CB 22.245 22.245 21.360 0.885 RESID 40 (A): H 7.584 7.584 7.281 0.303 RESID 41 (V): N 120.599 120.599 121.035 -0.436 RESID 41 (V): HA 4.379 4.379 4.396 -0.017 RESID 41 (V): C 175.714 175.714 175.211 0.503 RESID 41 (V): CA 61.149 61.149 61.218 -0.069 RESID 41 (V): CB 32.506 32.506 34.724 -2.219 RESID 41 (V): H 8.747 8.747 8.256 0.491 RESID 42 (I): N 127.775 127.775 123.720 4.055 RESID 42 (I): HA 4.127 4.127 4.662 -0.535 RESID 42 (I): CA 58.826 58.826 57.221 1.605 RESID 42 (I): CB 38.216 38.216 37.102 1.113 RESID 42 (I): H 7.827 7.827 8.453 -0.626 RESID 43 (P): HA 4.475 4.475 4.524 -0.049 RESID 43 (P): C 177.234 177.234 176.202 1.032 RESID 43 (P): CA 64.177 64.177 62.515 1.662 RESID 43 (P): CB 31.801 31.801 32.597 -0.796 RESID 44 (Q): N 116.932 116.932 115.889 1.043 RESID 44 (Q): HA 3.848 3.848 4.013 -0.165 RESID 44 (Q): C 175.628 175.628 174.867 0.761 RESID 44 (Q): CA 58.141 58.141 56.299 1.842 RESID 44 (Q): CB 26.441 26.441 27.057 -0.616 RESID 44 (Q): H 9.388 9.388 8.682 0.706 RESID 45 (G): N 106.131 106.131 102.402 3.729 RESID 45 (G): C 174.404 174.404 172.832 1.572 RESID 45 (G): CA 44.658 44.658 44.416 0.242 RESID 45 (G): H 7.875 7.875 7.675 0.200 RESID 46 (A): N 121.011 121.011 122.996 -1.985 RESID 46 (A): HA 4.051 4.051 4.076 -0.025 RESID 46 (A): C 180.673 180.673 179.117 1.556 RESID 46 (A): CA 55.045 55.045 55.378 -0.333 RESID 46 (A): CB 18.508 18.508 18.639 -0.131 RESID 46 (A): H 9.017 9.017 8.915 0.102 RESID 47 (A): N 118.848 118.848 121.447 -2.599 RESID 47 (A): HA 4.068 4.068 3.933 0.135 RESID 47 (A): C 180.699 180.699 179.801 0.898 RESID 47 (A): CA 54.917 54.917 55.245 -0.328 RESID 47 (A): CB 18.630 18.630 17.886 0.744 RESID 47 (A): H 7.754 7.754 8.439 -0.685 RESID 48 (E): N 124.400 124.400 119.422 4.978 RESID 48 (E): HA 3.823 3.823 4.064 -0.241 RESID 48 (E): C 178.174 178.174 178.766 -0.592 RESID 48 (E): CA 59.909 59.909 58.580 1.329 RESID 48 (E): CB 29.759 29.759 29.232 0.527 RESID 48 (E): H 9.317 9.317 8.490 0.827 RESID 49 (S): N 113.388 113.388 113.605 -0.217 RESID 49 (S): HA 4.100 4.100 4.233 -0.133 RESID 49 (S): C 175.693 175.693 176.798 -1.105 RESID 49 (S): CA 61.233 61.233 60.585 0.648 RESID 49 (S): CB 62.780 62.780 63.192 -0.412 RESID 49 (S): H 8.115 8.115 8.348 -0.233 RESID 50 (D): N 120.047 120.047 119.766 0.281 RESID 50 (D): HA 4.378 4.378 4.594 -0.216 RESID 50 (D): C 177.650 177.650 177.334 0.316 RESID 50 (D): CA 57.214 57.214 54.979 2.235 RESID 50 (D): CB 44.241 44.241 41.956 2.284 RESID 50 (D): H 7.609 7.609 8.307 -0.698 RESID 51 (G): N 102.979 102.979 108.500 -5.521 RESID 51 (G): C 174.977 174.977 174.851 0.126 RESID 51 (G): CA 46.352 46.352 45.702 0.650 RESID 51 (G): H 7.372 7.372 7.955 -0.583 RESID 52 (R): N 117.579 117.579 118.217 -0.638 RESID 52 (R): HA 4.314 4.314 4.558 -0.244 RESID 52 (R): C 175.886 175.886 175.792 0.094 RESID 52 (R): CA 57.894 57.894 55.747 2.147 RESID 52 (R): CB 33.246 33.246 31.205 2.041 RESID 52 (R): H 7.966 7.966 7.719 0.247 RESID 53 (I): N 120.155 120.155 117.876 2.279 RESID 53 (I): HA 4.236 4.236 4.410 -0.174 RESID 53 (I): C 173.773 173.773 173.879 -0.106 RESID 53 (I): CA 61.405 61.405 60.395 1.010 RESID 53 (I): CB 39.641 39.641 41.956 -2.314 RESID 53 (I): H 8.225 8.225 7.726 0.499 RESID 54 (H): N 123.751 123.751 121.013 2.738 RESID 54 (H): HA 4.790 4.790 5.028 -0.238 RESID 54 (H): C 173.696 173.696 173.820 -0.124 RESID 54 (H): CA 54.844 54.844 54.694 0.150 RESID 54 (H): CB 33.566 33.566 32.209 1.357 RESID 54 (H): H 9.061 9.061 8.225 0.836 RESID 55 (K): N 120.590 120.590 121.675 -1.085 RESID 55 (K): HA 3.626 3.626 4.015 -0.389 RESID 55 (K): C 176.916 176.916 176.910 0.006 RESID 55 (K): CA 58.304 58.304 56.941 1.363 RESID 55 (K): CB 32.421 32.421 32.474 -0.053 RESID 55 (K): H 8.670 8.670 8.504 0.166 RESID 56 (G): N 114.645 114.645 112.054 2.591 RESID 56 (G): C 174.438 174.438 174.688 -0.250 RESID 56 (G): CA 44.762 44.762 44.977 -0.215 RESID 56 (G): H 9.201 9.201 9.135 0.066 RESID 57 (D): N 121.982 121.982 124.396 -2.414 RESID 57 (D): HA 4.887 4.887 4.867 0.020 RESID 57 (D): C 174.623 174.623 175.038 -0.415 RESID 57 (D): CA 55.836 55.836 55.252 0.584 RESID 57 (D): CB 41.083 41.083 41.587 -0.504 RESID 57 (D): H 8.058 8.058 7.230 0.828 RESID 58 (R): N 123.240 123.240 118.055 5.185 RESID 58 (R): HA 4.615 4.615 4.484 0.131 RESID 58 (R): C 175.573 175.573 174.734 0.839 RESID 58 (R): CA 54.521 54.521 54.080 0.441 RESID 58 (R): CB 33.701 33.701 32.560 1.141 RESID 58 (R): H 9.078 9.078 8.547 0.531 RESID 59 (V): N 126.202 126.202 119.405 6.797 RESID 59 (V): HA 3.863 3.863 4.325 -0.462 RESID 59 (V): C 174.458 174.458 175.572 -1.114 RESID 59 (V): CA 62.203 62.203 62.396 -0.193 RESID 59 (V): CB 30.998 30.998 32.195 -1.197 RESID 59 (V): H 8.897 8.897 8.324 0.573 RESID 60 (L): N 127.163 127.163 126.436 0.727 RESID 60 (L): HA 4.296 4.296 4.493 -0.197 RESID 60 (L): C 178.289 178.289 175.937 2.352 RESID 60 (L): CA 56.054 56.054 56.242 -0.188 RESID 60 (L): CB 42.612 42.612 43.255 -0.644 RESID 60 (L): H 9.213 9.213 8.336 0.877 RESID 61 (A): N 118.886 118.886 117.465 1.421 RESID 61 (A): HA 4.954 4.954 5.134 -0.180 RESID 61 (A): C 175.288 175.288 175.245 0.043 RESID 61 (A): CA 52.279 52.279 50.459 1.820 RESID 61 (A): CB 22.096 22.096 22.325 -0.229 RESID 61 (A): H 7.741 7.741 7.308 0.433 RESID 62 (V): N 119.929 119.929 120.003 -0.074 RESID 62 (V): HA 4.450 4.450 4.251 0.199 RESID 62 (V): C 175.323 175.323 176.029 -0.706 RESID 62 (V): CA 60.418 60.418 60.922 -0.504 RESID 62 (V): CB 34.050 34.050 33.892 0.158 RESID 62 (V): H 8.256 8.256 8.250 0.006 RESID 63 (N): N 128.933 128.933 127.141 1.792 RESID 63 (N): HA 4.545 4.545 4.474 0.071 RESID 63 (N): C 175.197 175.197 175.222 -0.025 RESID 63 (N): CA 54.168 54.168 54.408 -0.240 RESID 63 (N): CB 36.896 36.896 37.957 -1.061 RESID 63 (N): H 10.392 10.392 9.270 1.122 RESID 64 (G): N 103.413 103.413 102.185 1.228 RESID 64 (G): C 173.872 173.872 174.365 -0.493 RESID 64 (G): CA 45.171 45.171 44.913 0.258 RESID 64 (G): H 9.085 9.085 8.480 0.605 RESID 65 (V): N 123.643 123.643 124.287 -0.644 RESID 65 (V): HA 3.948 3.948 4.059 -0.111 RESID 65 (V): C 175.645 175.645 175.661 -0.016 RESID 65 (V): CA 62.136 62.136 61.914 0.222 RESID 65 (V): CB 31.640 31.640 31.803 -0.163 RESID 65 (V): H 8.028 8.028 7.864 0.164 RESID 66 (S): N 120.923 120.923 124.575 -3.652 RESID 66 (S): HA 4.334 4.334 4.190 0.144 RESID 66 (S): C 176.388 176.388 173.852 2.536 RESID 66 (S): CA 58.342 58.342 59.798 -1.456 RESID 66 (S): CB 63.562 63.562 63.173 0.389 RESID 66 (S): H 8.647 8.647 8.741 -0.094 RESID 67 (L): N 125.116 125.116 126.372 -1.256 RESID 67 (L): HA 4.438 4.438 4.621 -0.183 RESID 67 (L): C 176.462 176.462 176.308 0.154 RESID 67 (L): CA 53.732 53.732 53.991 -0.259 RESID 67 (L): CB 40.890 40.890 42.776 -1.886 RESID 67 (L): H 8.292 8.292 8.797 -0.505 RESID 68 (E): N 123.552 123.552 119.566 3.986 RESID 68 (E): HA 4.035 4.035 3.984 0.051 RESID 68 (E): C 177.767 177.767 176.960 0.807 RESID 68 (E): CA 58.571 58.571 58.131 0.440 RESID 68 (E): CB 29.052 29.052 29.314 -0.262 RESID 68 (E): H 8.305 8.305 7.662 0.643 RESID 69 (G): N 115.496 115.496 112.692 2.804 RESID 69 (G): C 173.618 173.618 174.189 -0.571 RESID 69 (G): CA 45.396 45.396 44.926 0.470 RESID 69 (G): H 8.977 8.977 8.492 0.485 RESID 70 (A): N 121.999 121.999 125.107 -3.108 RESID 70 (A): HA 4.502 4.502 4.912 -0.410 RESID 70 (A): C 179.820 179.820 176.838 2.982 RESID 70 (A): CA 52.415 52.415 51.084 1.331 RESID 70 (A): CB 19.638 19.638 20.333 -0.695 RESID 70 (A): H 7.807 7.807 7.971 -0.164 RESID 71 (T): N 111.294 111.294 113.768 -2.474 RESID 71 (T): HA 4.515 4.515 4.531 -0.016 RESID 71 (T): C 174.717 174.717 176.318 -1.601 RESID 71 (T): CA 60.692 60.692 60.531 0.161 RESID 71 (T): CB 71.274 71.274 70.759 0.515 RESID 71 (T): H 8.222 8.222 8.444 -0.222 RESID 72 (H): N 121.871 121.871 120.051 1.820 RESID 72 (H): HA 3.860 3.860 4.190 -0.330 RESID 72 (H): C 176.702 176.702 177.593 -0.891 RESID 72 (H): CA 61.983 61.983 61.835 0.148 RESID 72 (H): CB 30.047 30.047 29.312 0.735 RESID 72 (H): H 9.217 9.217 9.151 0.066 RESID 73 (K): N 116.941 116.941 118.441 -1.500 RESID 73 (K): HA 3.824 3.824 4.008 -0.184 RESID 73 (K): C 178.288 178.288 179.210 -0.922 RESID 73 (K): CA 59.350 59.350 59.157 0.193 RESID 73 (K): CB 32.811 32.811 31.406 1.405 RESID 73 (K): H 8.429 8.429 8.407 0.022 RESID 74 (Q): N 116.915 116.915 119.100 -2.185 RESID 74 (Q): HA 3.869 3.869 3.952 -0.083 RESID 74 (Q): C 179.732 179.732 178.640 1.092 RESID 74 (Q): CA 58.599 58.599 59.061 -0.462 RESID 74 (Q): CB 28.351 28.351 28.491 -0.140 RESID 74 (Q): H 7.660 7.660 7.742 -0.082 RESID 75 (A): N 122.673 122.673 122.759 -0.086 RESID 75 (A): HA 3.788 3.788 3.914 -0.126 RESID 75 (A): C 179.078 179.078 179.516 -0.438 RESID 75 (A): CA 55.566 55.566 55.547 0.019 RESID 75 (A): CB 18.851 18.851 18.425 0.426 RESID 75 (A): H 8.379 8.379 8.498 -0.119 RESID 76 (V): N 112.831 112.831 115.324 -2.493 RESID 76 (V): HA 3.505 3.505 3.787 -0.282 RESID 76 (V): CA 65.895 65.895 65.471 0.424 RESID 76 (V): CB 30.691 30.691 30.978 -0.287 RESID 76 (V): H 8.239 8.239 7.719 0.520 RESID 77 (C): C 177.150 177.150 177.233 -0.083 RESID 77 (C): CA 60.391 60.391 63.118 -2.727 RESID 77 (C): CB 35.782 35.782 25.478 10.304 RESID 78 (T): N 117.507 117.507 116.573 0.934 RESID 78 (T): HA 3.858 3.858 3.995 -0.137 RESID 78 (T): C 176.460 176.460 175.319 1.141 RESID 78 (T): CA 67.123 67.123 66.236 0.887 RESID 78 (T): CB 68.123 68.123 68.902 -0.779 RESID 78 (T): H 8.015 8.015 8.011 0.004 RESID 79 (L): N 119.666 119.666 119.577 0.089 RESID 79 (L): HA 3.750 3.750 4.069 -0.319 RESID 79 (L): CA 58.190 58.190 57.465 0.725 RESID 79 (L): CB 42.072 42.072 41.936 0.136 RESID 79 (L): H 7.984 7.984 7.669 0.315 RESID 80 (R): HA 4.197 4.197 4.101 0.096 RESID 80 (R): C 177.750 177.750 178.287 -0.537 RESID 80 (R): CA 58.307 58.307 58.350 -0.043 RESID 80 (R): CB 30.092 30.092 29.887 0.204 RESID 81 (N): N 119.843 119.843 119.333 0.510 RESID 81 (N): HA 4.984 4.984 4.690 0.294 RESID 81 (N): C 174.819 174.819 174.820 -0.001 RESID 81 (N): CA 53.113 53.113 52.846 0.267 RESID 81 (N): CB 37.668 37.668 37.252 0.416 RESID 81 (N): H 7.648 7.648 7.880 -0.232 RESID 82 (T): N 109.907 109.907 113.601 -3.694 RESID 82 (T): HA 4.447 4.447 4.548 -0.101 RESID 82 (T): C 175.114 175.114 174.507 0.607 RESID 82 (T): CA 59.944 59.944 60.728 -0.784 RESID 82 (T): CB 72.611 72.611 71.315 1.296 RESID 82 (T): H 7.668 7.668 7.821 -0.153 RESID 83 (G): N 109.505 109.505 107.592 1.913 RESID 83 (G): C 173.467 173.467 174.810 -1.343 RESID 83 (G): CA 44.092 44.092 43.964 0.128 RESID 83 (G): H 8.421 8.421 8.555 -0.134 RESID 84 (Q): N 117.276 117.276 118.986 -1.710 RESID 84 (Q): HA 3.963 3.963 4.079 -0.116 RESID 84 (Q): C 175.254 175.254 176.171 -0.917 RESID 84 (Q): CA 58.443 58.443 58.667 -0.224 RESID 84 (Q): CB 28.973 28.973 28.914 0.059 RESID 84 (Q): H 8.224 8.224 8.582 -0.358 RESID 85 (V): N 116.186 116.186 114.601 1.585 RESID 85 (V): HA 4.654 4.654 4.071 0.583 RESID 85 (V): C 175.879 175.879 174.813 1.066 RESID 85 (V): CA 61.298 61.298 61.238 0.060 RESID 85 (V): CB 33.130 33.130 33.908 -0.778 RESID 85 (V): H 7.699 7.699 7.631 0.068 RESID 86 (V): N 128.499 128.499 121.618 6.881 RESID 86 (V): HA 4.447 4.447 4.336 0.111 RESID 86 (V): C 173.365 173.365 174.284 -0.919 RESID 86 (V): CA 60.965 60.965 60.946 0.019 RESID 86 (V): CB 34.987 34.987 33.588 1.399 RESID 86 (V): H 9.043 9.043 8.952 0.091 RESID 87 (H): N 126.357 126.357 127.411 -1.054 RESID 87 (H): HA 4.996 4.996 5.466 -0.470 RESID 87 (H): C 174.387 174.387 173.708 0.679 RESID 87 (H): CA 55.802 55.802 54.240 1.562 RESID 87 (H): CB 31.179 31.179 31.648 -0.469 RESID 87 (H): H 8.855 8.855 8.822 0.033 RESID 88 (L): N 126.780 126.780 124.224 2.556 RESID 88 (L): HA 4.960 4.960 4.795 0.165 RESID 88 (L): C 173.365 173.365 173.916 -0.551 RESID 88 (L): CA 53.494 53.494 53.177 0.317 RESID 88 (L): CB 45.187 45.187 43.662 1.525 RESID 88 (L): H 9.016 9.016 8.042 0.974 RESID 89 (L): N 124.435 124.435 122.909 1.526 RESID 89 (L): HA 4.721 4.721 4.607 0.114 RESID 89 (L): C 175.213 175.213 176.382 -1.169 RESID 89 (L): CA 53.661 53.661 54.366 -0.705 RESID 89 (L): CB 45.391 45.391 42.440 2.951 RESID 89 (L): H 7.965 7.965 7.960 0.005 RESID 90 (L): N 127.444 127.444 120.584 6.860 RESID 90 (L): HA 5.283 5.283 5.083 0.200 RESID 90 (L): C 173.560 173.560 175.675 -2.115 RESID 90 (L): CA 54.088 54.088 52.097 1.991 RESID 90 (L): CB 45.956 45.956 43.705 2.251 RESID 90 (L): H 8.909 8.909 8.554 0.355 RESID 91 (E): N 118.954 118.954 119.972 -1.018 RESID 91 (E): HA 5.062 5.062 4.868 0.194 RESID 91 (E): C 176.652 176.652 175.875 0.777 RESID 91 (E): CA 53.787 53.787 54.137 -0.350 RESID 91 (E): CB 33.846 33.846 33.522 0.324 RESID 91 (E): H 8.813 8.813 8.889 -0.076 RESID 92 (K): N 129.055 129.055 125.218 3.837 RESID 92 (K): HA 4.387 4.387 4.542 -0.155 RESID 92 (K): C 178.000 178.000 176.701 1.299 RESID 92 (K): CA 56.262 56.262 57.132 -0.870 RESID 92 (K): CB 32.071 32.071 32.622 -0.551 RESID 92 (K): H 9.362 9.362 8.774 0.588 RESID 93 (G): N 117.893 117.893 108.297 9.596 RESID 93 (G): C 173.147 173.147 172.663 0.484 RESID 93 (G): CA 45.173 45.173 43.617 1.556 RESID 93 (G): H 9.698 9.698 9.273 0.425 RESID 94 (Q): N 116.797 116.797 116.845 -0.048 RESID 94 (Q): HA 4.262 4.262 4.098 0.164 RESID 94 (Q): C 175.942 175.942 174.891 1.051 RESID 94 (Q): CA 55.514 55.514 55.829 -0.315 RESID 94 (Q): CB 29.688 29.688 29.779 -0.091 RESID 94 (Q): H 8.252 8.252 8.548 -0.296 RESID 95 (S): N 118.117 118.117 120.638 -2.521 RESID 95 (S): HA 4.658 4.658 4.614 0.044 RESID 95 (S): CA 56.588 56.588 57.512 -0.924 RESID 95 (S): CB 63.194 63.194 63.003 0.191 RESID 95 (S): H 8.377 8.377 8.495 -0.118 RESID 96 (P): HA 4.477 4.477 4.569 -0.092 RESID 96 (P): C 176.291 176.291 176.344 -0.053 RESID 96 (P): CA 63.511 63.511 62.790 0.721 RESID 96 (P): CB 31.953 31.953 32.253 -0.300 N HA C CA CB H RESID 3 (K): 5.096 0.015 ----- -0.075 -1.424 0.705 RESID 4 (P): ----- -0.126 0.459 0.303 0.399 ----- RESID 5 (G): 0.127 ----- 0.157 0.313 ----- 0.667 RESID 6 (D): -0.846 -0.020 -0.221 0.544 -0.445 0.416 RESID 7 (I): -2.385 0.517 0.827 -1.222 -0.609 0.047 RESID 8 (F): 0.969 0.000 -2.212 0.180 0.127 0.737 RESID 9 (E): -0.727 0.940 0.349 -1.093 1.661 0.037 RESID 10 (V): 2.818 -0.426 -0.425 1.541 1.174 0.859 RESID 11 (E): 3.544 -0.379 -1.074 0.139 -0.083 -0.550 RESID 12 (L): 0.588 -0.076 -1.454 -0.587 -0.592 0.002 RESID 13 (A): 1.673 0.603 0.383 -1.539 -1.004 0.037 RESID 14 (K): 0.190 -0.410 -0.260 0.756 1.141 0.229 RESID 15 (N): 0.451 0.538 ----- -0.589 1.741 -0.232 RESID 16 (D): ----- -0.052 0.121 0.396 -0.934 ----- RESID 17 (N): -2.582 -0.120 0.048 -0.535 -0.131 0.188 RESID 18 (S): -3.559 0.365 ----- -2.044 0.750 0.458 RESID 19 (L): ----- -0.146 -0.344 1.343 -0.124 ----- RESID 20 (G): -1.431 ----- 2.761 2.121 ----- 0.414 RESID 21 (I): -3.875 0.497 0.331 0.736 3.957 0.216 RESID 22 (C): 3.816 ----- 2.156 -4.445 5.233 0.199 RESID 23 (V): -0.509 0.098 -0.170 -0.758 -0.412 -0.628 RESID 24 (T): 1.181 0.262 -1.615 -0.128 0.397 0.985 RESID 25 (G): 1.139 ----- 0.253 -0.077 ----- 0.358 RESID 26 (G): -1.302 ----- 1.396 -1.865 ----- -0.373 RESID 27 (V): -6.652 0.005 -1.276 1.406 0.928 0.009 RESID 28 (N): 4.434 0.245 -0.099 -0.867 0.522 0.783 RESID 29 (T): 2.051 0.449 ----- -0.410 1.465 0.130 RESID 30 (S): -0.452 0.428 -0.106 -1.729 0.856 -0.109 RESID 31 (V): 0.856 0.368 0.392 -0.260 -0.191 0.099 RESID 32 (R): -0.602 0.071 ----- -0.474 -0.047 -0.001 RESID 33 (H): ----- 0.005 -0.834 -0.143 -1.648 ----- RESID 34 (G): 2.536 ----- 0.033 1.647 ----- 0.619 RESID 35 (G): -3.341 ----- -3.570 0.949 ----- -0.075 RESID 36 (I): -1.035 0.216 -0.577 -3.872 -1.552 0.330 RESID 37 (Y): -3.811 0.749 0.531 -1.012 1.490 -0.199 RESID 38 (V): -1.022 -0.450 -0.505 1.510 0.658 0.394 RESID 39 (K): 4.852 0.245 -0.738 -1.591 1.413 1.375 RESID 40 (A): 0.297 -0.014 0.331 0.148 0.885 0.303 RESID 41 (V): -0.436 -0.017 0.503 -0.069 -2.219 0.491 RESID 42 (I): 4.055 -0.535 ----- 1.605 1.113 -0.626 RESID 43 (P): ----- -0.049 1.032 1.662 -0.796 ----- RESID 44 (Q): 1.043 -0.165 0.761 1.842 -0.616 0.706 RESID 45 (G): 3.729 ----- 1.572 0.242 ----- 0.200 RESID 46 (A): -1.985 -0.025 1.556 -0.333 -0.131 0.102 RESID 47 (A): -2.599 0.135 0.898 -0.328 0.744 -0.685 RESID 48 (E): 4.978 -0.241 -0.592 1.329 0.527 0.827 RESID 49 (S): -0.217 -0.133 -1.105 0.648 -0.412 -0.233 RESID 50 (D): 0.281 -0.216 0.316 2.235 2.284 -0.698 RESID 51 (G): -5.521 ----- 0.126 0.650 ----- -0.583 RESID 52 (R): -0.638 -0.244 0.094 2.147 2.041 0.247 RESID 53 (I): 2.279 -0.174 -0.106 1.010 -2.314 0.499 RESID 54 (H): 2.738 -0.238 -0.124 0.150 1.357 0.836 RESID 55 (K): -1.085 -0.389 0.006 1.363 -0.053 0.166 RESID 56 (G): 2.591 ----- -0.250 -0.215 ----- 0.066 RESID 57 (D): -2.414 0.020 -0.415 0.584 -0.504 0.828 RESID 58 (R): 5.185 0.131 0.839 0.441 1.141 0.531 RESID 59 (V): 6.797 -0.462 -1.114 -0.193 -1.197 0.573 RESID 60 (L): 0.727 -0.197 2.352 -0.188 -0.644 0.877 RESID 61 (A): 1.421 -0.180 0.043 1.820 -0.229 0.433 RESID 62 (V): -0.074 0.199 -0.706 -0.504 0.158 0.006 RESID 63 (N): 1.792 0.071 -0.025 -0.240 -1.061 1.122 RESID 64 (G): 1.228 ----- -0.493 0.258 ----- 0.605 RESID 65 (V): -0.644 -0.111 -0.016 0.222 -0.163 0.164 RESID 66 (S): -3.652 0.144 2.536 -1.456 0.389 -0.094 RESID 67 (L): -1.256 -0.183 0.154 -0.259 -1.886 -0.505 RESID 68 (E): 3.986 0.051 0.807 0.440 -0.262 0.643 RESID 69 (G): 2.804 ----- -0.571 0.470 ----- 0.485 RESID 70 (A): -3.108 -0.410 2.982 1.331 -0.695 -0.164 RESID 71 (T): -2.474 -0.016 -1.601 0.161 0.515 -0.222 RESID 72 (H): 1.820 -0.330 -0.891 0.148 0.735 0.066 RESID 73 (K): -1.500 -0.184 -0.922 0.193 1.405 0.022 RESID 74 (Q): -2.185 -0.083 1.092 -0.462 -0.140 -0.082 RESID 75 (A): -0.086 -0.126 -0.438 0.019 0.426 -0.119 RESID 76 (V): -2.493 -0.282 ----- 0.424 -0.287 0.520 RESID 77 (C): ----- ----- -0.083 -2.727 10.304 ----- RESID 78 (T): 0.934 -0.137 1.141 0.887 -0.779 0.004 RESID 79 (L): 0.089 -0.319 ----- 0.725 0.136 0.315 RESID 80 (R): ----- 0.096 -0.537 -0.043 0.204 ----- RESID 81 (N): 0.510 0.294 -0.001 0.267 0.416 -0.232 RESID 82 (T): -3.694 -0.101 0.607 -0.784 1.296 -0.153 RESID 83 (G): 1.913 ----- -1.343 0.128 ----- -0.134 RESID 84 (Q): -1.710 -0.116 -0.917 -0.224 0.059 -0.358 RESID 85 (V): 1.585 0.583 1.066 0.060 -0.778 0.068 RESID 86 (V): 6.881 0.111 -0.919 0.019 1.399 0.091 RESID 87 (H): -1.054 -0.470 0.679 1.562 -0.469 0.033 RESID 88 (L): 2.556 0.165 -0.551 0.317 1.525 0.974 RESID 89 (L): 1.526 0.114 -1.169 -0.705 2.951 0.005 RESID 90 (L): 6.860 0.200 -2.115 1.991 2.251 0.355 RESID 91 (E): -1.018 0.194 0.777 -0.350 0.324 -0.076 RESID 92 (K): 3.837 -0.155 1.299 -0.870 -0.551 0.588 RESID 93 (G): 9.596 ----- 0.484 1.556 ----- 0.425 RESID 94 (Q): -0.048 0.164 1.051 -0.315 -0.091 -0.296 RESID 95 (S): -2.521 0.044 ----- -0.924 0.191 -0.118 RESID 96 (P): ----- -0.092 -0.053 0.721 -0.300 ----- DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 86 Average Difference: -0.509 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 106 Average Difference: -0.043 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 86 Average Difference: -0.032 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 95 Average Difference: -0.079 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 82 Average Difference: -0.393 +/- 1.666 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 86 Average Difference: -0.197 +/- 0.440 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.474 4.474 4.422 0.052 RESID 2 (P): C 175.857 175.857 176.281 -0.424 RESID 2 (P): CA 62.843 62.843 62.386 0.457 RESID 2 (P): CB 32.268 32.268 32.475 -0.207 RESID 3 (K): N 124.698 124.698 121.352 3.346 RESID 3 (K): HA 4.590 4.590 4.551 0.039 RESID 3 (K): CA 53.618 53.618 54.672 -1.054 RESID 3 (K): CB 31.556 31.556 32.099 -0.543 RESID 3 (K): H 8.952 8.952 8.235 0.717 RESID 4 (P): HA 3.944 3.944 4.323 -0.379 RESID 4 (P): C 177.504 177.504 177.551 -0.047 RESID 4 (P): CA 64.544 64.544 64.134 0.410 RESID 4 (P): CB 31.770 31.770 31.444 0.326 RESID 5 (G): N 113.728 113.728 113.427 0.301 RESID 5 (G): C 174.146 174.146 173.981 0.165 RESID 5 (G): CA 45.033 45.033 44.984 0.049 RESID 5 (G): H 9.011 9.011 8.694 0.317 RESID 6 (D): N 121.776 121.776 121.116 0.660 RESID 6 (D): HA 4.670 4.670 4.848 -0.178 RESID 6 (D): C 175.673 175.673 175.543 0.130 RESID 6 (D): CA 54.918 54.918 53.274 1.644 RESID 6 (D): CB 41.446 41.446 42.497 -1.051 RESID 6 (D): H 8.468 8.468 8.085 0.383 RESID 7 (I): N 121.570 121.570 122.278 -0.708 RESID 7 (I): HA 5.331 5.331 4.922 0.409 RESID 7 (I): C 176.824 176.824 175.725 1.099 RESID 7 (I): CA 59.601 59.601 60.554 -0.953 RESID 7 (I): CB 38.254 38.254 39.684 -1.431 RESID 7 (I): H 8.362 8.362 8.226 0.136 RESID 8 (F): N 125.816 125.816 123.709 2.107 RESID 8 (F): HA 5.072 5.072 4.966 0.106 RESID 8 (F): C 171.149 171.149 173.133 -1.984 RESID 8 (F): CA 55.529 55.529 55.279 0.250 RESID 8 (F): CB 41.312 41.312 40.690 0.622 RESID 8 (F): H 9.476 9.476 8.417 1.059 RESID 9 (E): N 118.961 118.961 119.674 -0.713 RESID 9 (E): HA 5.213 5.213 4.311 0.902 RESID 9 (E): C 175.995 175.995 175.697 0.298 RESID 9 (E): CA 53.989 53.989 55.149 -1.160 RESID 9 (E): CB 33.428 33.428 31.824 1.604 RESID 9 (E): H 8.490 8.490 8.469 0.021 RESID 10 (V): N 119.964 119.964 118.143 1.821 RESID 10 (V): HA 4.137 4.137 4.488 -0.351 RESID 10 (V): C 173.221 173.221 174.060 -0.839 RESID 10 (V): CA 61.091 61.091 59.938 1.153 RESID 10 (V): CB 36.766 36.766 35.297 1.469 RESID 10 (V): H 8.577 8.577 7.920 0.657 RESID 11 (E): N 126.219 126.219 124.394 1.825 RESID 11 (E): HA 4.955 4.955 5.060 -0.105 RESID 11 (E): C 174.538 174.538 175.492 -0.954 RESID 11 (E): CA 54.862 54.862 54.665 0.197 RESID 11 (E): CB 30.836 30.836 30.386 0.450 RESID 11 (E): H 7.794 7.794 8.320 -0.526 RESID 12 (L): N 126.212 126.212 126.168 0.044 RESID 12 (L): HA 4.646 4.646 4.700 -0.054 RESID 12 (L): C 173.916 173.916 175.057 -1.141 RESID 12 (L): CA 53.137 53.137 53.701 -0.564 RESID 12 (L): CB 46.126 46.126 46.633 -0.506 RESID 12 (L): H 8.848 8.848 8.710 0.138 RESID 13 (A): N 126.357 126.357 124.802 1.555 RESID 13 (A): HA 5.095 5.095 4.785 0.310 RESID 13 (A): C 177.352 177.352 177.046 0.306 RESID 13 (A): CA 49.920 49.920 51.271 -1.351 RESID 13 (A): CB 19.377 19.377 20.374 -0.997 RESID 13 (A): H 8.494 8.494 8.453 0.041 RESID 14 (K): N 120.000 120.000 119.790 0.210 RESID 14 (K): HA 3.752 3.752 4.060 -0.308 RESID 14 (K): C 176.313 176.313 176.373 -0.060 RESID 14 (K): CA 57.762 57.762 57.973 -0.211 RESID 14 (K): CB 34.469 34.469 33.218 1.251 RESID 14 (K): H 8.496 8.496 8.089 0.407 RESID 15 (N): N 117.473 117.473 114.211 3.262 RESID 15 (N): HA 4.917 4.917 4.466 0.451 RESID 15 (N): CA 52.487 52.487 53.434 -0.947 RESID 15 (N): CB 40.684 40.684 38.748 1.936 RESID 15 (N): H 8.079 8.079 8.228 -0.149 RESID 16 (D): HA 4.259 4.259 4.187 0.072 RESID 16 (D): C 175.515 175.515 176.503 -0.988 RESID 16 (D): CA 55.520 55.520 55.407 0.113 RESID 16 (D): CB 39.303 39.303 39.444 -0.141 RESID 17 (N): N 110.160 110.160 112.278 -2.118 RESID 17 (N): HA 4.232 4.232 4.234 -0.002 RESID 17 (N): C 174.550 174.550 174.146 0.404 RESID 17 (N): CA 54.349 54.349 54.841 -0.492 RESID 17 (N): CB 38.455 38.455 38.505 -0.050 RESID 17 (N): H 8.959 8.959 8.695 0.264 RESID 18 (S): N 112.013 112.013 115.028 -3.015 RESID 18 (S): HA 4.976 4.976 4.688 0.288 RESID 18 (S): CA 56.519 56.519 58.633 -2.114 RESID 18 (S): CB 65.053 65.053 64.231 0.823 RESID 18 (S): H 7.892 7.892 7.473 0.419 RESID 19 (L): HA 4.256 4.256 4.771 -0.515 RESID 19 (L): C 176.996 176.996 176.730 0.266 RESID 19 (L): CA 55.945 55.945 54.361 1.583 RESID 19 (L): CB 43.178 43.178 43.027 0.151 RESID 20 (G): N 105.651 105.651 107.112 -1.461 RESID 20 (G): C 176.218 176.218 173.393 2.825 RESID 20 (G): CA 46.868 46.868 44.589 2.279 RESID 20 (G): H 8.804 8.804 8.231 0.573 RESID 21 (I): N 115.348 115.348 119.221 -3.873 RESID 21 (I): HA 4.842 4.842 4.803 0.039 RESID 21 (I): C 175.987 175.987 176.221 -0.234 RESID 21 (I): CA 59.795 59.795 58.890 0.905 RESID 21 (I): CB 42.334 42.334 39.487 2.847 RESID 21 (I): H 7.775 7.775 7.730 0.045 RESID 22 (C): N 123.503 123.503 120.980 2.523 RESID 22 (C): C 176.187 176.187 174.455 1.732 RESID 22 (C): CA 53.779 53.779 58.371 -4.592 RESID 22 (C): CB 36.527 36.527 29.243 7.284 RESID 22 (C): H 8.533 8.533 8.571 -0.038 RESID 23 (V): N 114.882 114.882 115.810 -0.928 RESID 23 (V): HA 5.448 5.448 5.311 0.137 RESID 23 (V): C 174.219 174.219 174.187 0.032 RESID 23 (V): CA 59.422 59.422 60.507 -1.085 RESID 23 (V): CB 35.094 35.094 35.473 -0.379 RESID 23 (V): H 7.720 7.720 8.216 -0.496 RESID 24 (T): N 115.462 115.462 114.768 0.694 RESID 24 (T): HA 4.691 4.691 4.492 0.199 RESID 24 (T): C 171.649 171.649 173.401 -1.752 RESID 24 (T): CA 59.560 59.560 60.766 -1.206 RESID 24 (T): CB 70.573 70.573 70.719 -0.146 RESID 24 (T): H 9.175 9.175 8.438 0.737 RESID 25 (G): N 111.734 111.734 111.541 0.193 RESID 25 (G): C 174.216 174.216 173.841 0.375 RESID 25 (G): CA 44.664 44.664 45.129 -0.465 RESID 25 (G): H 8.323 8.323 8.644 -0.321 RESID 26 (G): N 107.524 107.524 109.447 -1.923 RESID 26 (G): C 176.306 176.306 175.335 0.971 RESID 26 (G): CA 43.770 43.770 45.453 -1.683 RESID 26 (G): H 7.541 7.541 8.282 -0.741 RESID 27 (V): N 116.903 116.903 122.599 -5.696 RESID 27 (V): HA 4.128 4.128 3.990 0.138 RESID 27 (V): C 175.716 175.716 176.037 -0.321 RESID 27 (V): CA 63.894 63.894 62.876 1.018 RESID 27 (V): CB 31.963 31.963 31.279 0.684 RESID 27 (V): H 8.055 8.055 7.761 0.294 RESID 28 (N): N 117.840 117.840 114.859 2.981 RESID 28 (N): HA 4.803 4.803 4.493 0.310 RESID 28 (N): C 174.846 174.846 174.631 0.215 RESID 28 (N): CA 53.480 53.480 53.972 -0.492 RESID 28 (N): CB 37.754 37.754 37.553 0.201 RESID 28 (N): H 8.779 8.779 8.542 0.237 RESID 29 (T): N 111.408 111.408 111.465 -0.057 RESID 29 (T): HA 4.690 4.690 4.622 0.068 RESID 29 (T): CA 61.624 61.624 60.105 1.519 RESID 29 (T): CB 70.939 70.939 70.577 0.362 RESID 29 (T): H 7.857 7.857 7.814 0.043 RESID 30 (S): N 113.816 113.816 114.696 -0.880 RESID 30 (S): HA 4.537 4.537 4.245 0.292 RESID 30 (S): C 174.867 174.867 175.135 -0.268 RESID 30 (S): CA 58.369 58.369 59.748 -1.379 RESID 30 (S): CB 63.547 63.547 62.623 0.923 RESID 30 (S): H 8.438 8.438 8.454 -0.016 RESID 31 (V): N 118.013 118.013 116.894 1.119 RESID 31 (V): HA 4.098 4.098 3.892 0.206 RESID 31 (V): C 176.528 176.528 175.439 1.089 RESID 31 (V): CA 62.070 62.070 62.479 -0.409 RESID 31 (V): CB 32.507 32.507 32.549 -0.042 RESID 31 (V): H 7.567 7.567 7.231 0.336 RESID 32 (R): N 124.719 124.719 124.995 -0.276 RESID 32 (R): HA 4.007 4.007 4.140 -0.133 RESID 32 (R): CA 58.009 58.009 58.332 -0.323 RESID 32 (R): CB 29.571 29.571 30.872 -1.302 RESID 32 (R): H 8.501 8.501 8.488 0.013 RESID 33 (H): HA 4.577 4.577 4.417 0.160 RESID 33 (H): C 175.064 175.064 175.304 -0.240 RESID 33 (H): CA 56.814 56.814 56.263 0.551 RESID 33 (H): CB 29.091 29.091 30.761 -1.669 RESID 34 (G): N 109.357 109.357 107.107 2.250 RESID 34 (G): C 174.616 174.616 172.584 2.032 RESID 34 (G): CA 46.594 46.594 45.190 1.404 RESID 34 (G): H 8.469 8.469 7.753 0.716 RESID 35 (G): N 104.989 104.989 106.053 -1.064 RESID 35 (G): C 170.518 170.518 173.057 -2.539 RESID 35 (G): CA 44.641 44.641 43.247 1.394 RESID 35 (G): H 7.787 7.787 7.603 0.184 RESID 36 (I): N 119.808 119.808 121.260 -1.452 RESID 36 (I): HA 4.746 4.746 4.674 0.072 RESID 36 (I): C 174.616 174.616 175.093 -0.477 RESID 36 (I): CA 56.955 56.955 60.136 -3.181 RESID 36 (I): CB 35.618 35.618 37.440 -1.822 RESID 36 (I): H 8.362 8.362 7.849 0.513 RESID 37 (Y): N 123.168 123.168 127.148 -3.980 RESID 37 (Y): HA 5.268 5.268 4.894 0.374 RESID 37 (Y): C 176.069 176.069 175.965 0.104 RESID 37 (Y): CA 55.959 55.959 56.806 -0.847 RESID 37 (Y): CB 42.436 42.436 40.997 1.439 RESID 37 (Y): H 8.904 8.904 9.420 -0.516 RESID 38 (V): N 120.273 120.273 121.734 -1.461 RESID 38 (V): HA 3.799 3.799 4.276 -0.477 RESID 38 (V): C 175.886 175.886 176.456 -0.570 RESID 38 (V): CA 64.084 64.084 62.630 1.454 RESID 38 (V): CB 31.444 31.444 30.788 0.656 RESID 38 (V): H 9.230 9.230 9.104 0.126 RESID 39 (K): N 133.619 133.619 130.118 3.501 RESID 39 (K): HA 4.389 4.389 4.129 0.260 RESID 39 (K): C 174.763 174.763 175.744 -0.981 RESID 39 (K): CA 56.536 56.536 57.572 -1.036 RESID 39 (K): CB 34.539 34.539 33.063 1.476 RESID 39 (K): H 9.584 9.584 8.436 1.148 RESID 40 (A): N 117.459 117.459 117.779 -0.320 RESID 40 (A): HA 4.504 4.504 4.436 0.068 RESID 40 (A): C 174.686 174.686 174.355 0.331 RESID 40 (A): CA 51.897 51.897 51.731 0.166 RESID 40 (A): CB 22.245 22.245 21.121 1.124 RESID 40 (A): H 7.584 7.584 7.396 0.188 RESID 41 (V): N 120.599 120.599 119.743 0.856 RESID 41 (V): HA 4.379 4.379 4.376 0.003 RESID 41 (V): C 175.714 175.714 175.243 0.471 RESID 41 (V): CA 61.149 61.149 60.955 0.194 RESID 41 (V): CB 32.506 32.506 34.055 -1.549 RESID 41 (V): H 8.747 8.747 8.222 0.525 RESID 42 (I): N 127.775 127.775 124.891 2.884 RESID 42 (I): HA 4.127 4.127 4.571 -0.444 RESID 42 (I): CA 58.826 58.826 57.802 1.024 RESID 42 (I): CB 38.216 38.216 37.881 0.335 RESID 42 (I): H 7.827 7.827 8.208 -0.381 RESID 43 (P): HA 4.475 4.475 4.517 -0.042 RESID 43 (P): C 177.234 177.234 176.623 0.611 RESID 43 (P): CA 64.177 64.177 62.688 1.489 RESID 43 (P): CB 31.801 31.801 32.421 -0.620 RESID 44 (Q): N 116.932 116.932 115.084 1.848 RESID 44 (Q): HA 3.848 3.848 4.005 -0.157 RESID 44 (Q): C 175.628 175.628 175.127 0.501 RESID 44 (Q): CA 58.141 58.141 56.864 1.277 RESID 44 (Q): CB 26.441 26.441 26.904 -0.463 RESID 44 (Q): H 9.388 9.388 8.654 0.734 RESID 45 (G): N 106.131 106.131 102.744 3.387 RESID 45 (G): C 174.404 174.404 172.677 1.727 RESID 45 (G): CA 44.658 44.658 44.957 -0.299 RESID 45 (G): H 7.875 7.875 7.611 0.264 RESID 46 (A): N 121.011 121.011 123.565 -2.554 RESID 46 (A): HA 4.051 4.051 4.055 -0.004 RESID 46 (A): C 180.673 180.673 178.569 2.104 RESID 46 (A): CA 55.045 55.045 55.446 -0.401 RESID 46 (A): CB 18.508 18.508 18.874 -0.366 RESID 46 (A): H 9.017 9.017 8.965 0.052 RESID 47 (A): N 118.848 118.848 121.192 -2.344 RESID 47 (A): HA 4.068 4.068 3.899 0.169 RESID 47 (A): C 180.699 180.699 179.681 1.018 RESID 47 (A): CA 54.917 54.917 55.178 -0.261 RESID 47 (A): CB 18.630 18.630 17.893 0.737 RESID 47 (A): H 7.754 7.754 8.288 -0.534 RESID 48 (E): N 124.400 124.400 119.358 5.042 RESID 48 (E): HA 3.823 3.823 4.061 -0.238 RESID 48 (E): C 178.174 178.174 178.897 -0.723 RESID 48 (E): CA 59.909 59.909 58.449 1.460 RESID 48 (E): CB 29.759 29.759 29.082 0.677 RESID 48 (E): H 9.317 9.317 8.573 0.744 RESID 49 (S): N 113.388 113.388 114.992 -1.604 RESID 49 (S): HA 4.100 4.100 4.196 -0.096 RESID 49 (S): C 175.693 175.693 176.212 -0.519 RESID 49 (S): CA 61.233 61.233 60.935 0.298 RESID 49 (S): CB 62.780 62.780 63.282 -0.503 RESID 49 (S): H 8.115 8.115 8.207 -0.092 RESID 50 (D): N 120.047 120.047 119.377 0.670 RESID 50 (D): HA 4.378 4.378 4.698 -0.320 RESID 50 (D): C 177.650 177.650 177.081 0.569 RESID 50 (D): CA 57.214 57.214 53.780 3.434 RESID 50 (D): CB 44.241 44.241 41.484 2.757 RESID 50 (D): H 7.609 7.609 7.967 -0.358 RESID 51 (G): N 102.979 102.979 108.055 -5.076 RESID 51 (G): C 174.977 174.977 174.818 0.159 RESID 51 (G): CA 46.352 46.352 45.727 0.625 RESID 51 (G): H 7.372 7.372 7.985 -0.613 RESID 52 (R): N 117.579 117.579 117.803 -0.224 RESID 52 (R): HA 4.314 4.314 4.389 -0.075 RESID 52 (R): C 175.886 175.886 175.442 0.444 RESID 52 (R): CA 57.894 57.894 55.518 2.376 RESID 52 (R): CB 33.246 33.246 31.145 2.101 RESID 52 (R): H 7.966 7.966 7.585 0.381 RESID 53 (I): N 120.155 120.155 119.021 1.134 RESID 53 (I): HA 4.236 4.236 4.235 0.001 RESID 53 (I): C 173.773 173.773 173.852 -0.079 RESID 53 (I): CA 61.405 61.405 60.169 1.236 RESID 53 (I): CB 39.641 39.641 41.429 -1.788 RESID 53 (I): H 8.225 8.225 7.369 0.856 RESID 54 (H): N 123.751 123.751 122.890 0.861 RESID 54 (H): HA 4.790 4.790 4.917 -0.127 RESID 54 (H): C 173.696 173.696 174.667 -0.971 RESID 54 (H): CA 54.844 54.844 54.073 0.771 RESID 54 (H): CB 33.566 33.566 34.223 -0.657 RESID 54 (H): H 9.061 9.061 8.235 0.826 RESID 55 (K): N 120.590 120.590 120.995 -0.405 RESID 55 (K): HA 3.626 3.626 4.262 -0.636 RESID 55 (K): C 176.916 176.916 177.722 -0.806 RESID 55 (K): CA 58.304 58.304 57.562 0.742 RESID 55 (K): CB 32.421 32.421 32.632 -0.211 RESID 55 (K): H 8.670 8.670 8.590 0.080 RESID 56 (G): N 114.645 114.645 113.240 1.405 RESID 56 (G): C 174.438 174.438 174.241 0.197 RESID 56 (G): CA 44.762 44.762 44.872 -0.110 RESID 56 (G): H 9.201 9.201 8.856 0.345 RESID 57 (D): N 121.982 121.982 124.100 -2.118 RESID 57 (D): HA 4.887 4.887 4.852 0.035 RESID 57 (D): C 174.623 174.623 175.204 -0.581 RESID 57 (D): CA 55.836 55.836 55.459 0.377 RESID 57 (D): CB 41.083 41.083 41.599 -0.516 RESID 57 (D): H 8.058 8.058 7.658 0.400 RESID 58 (R): N 123.240 123.240 117.511 5.729 RESID 58 (R): HA 4.615 4.615 5.029 -0.414 RESID 58 (R): C 175.573 175.573 175.048 0.525 RESID 58 (R): CA 54.521 54.521 54.104 0.417 RESID 58 (R): CB 33.701 33.701 33.575 0.126 RESID 58 (R): H 9.078 9.078 8.756 0.322 RESID 59 (V): N 126.202 126.202 120.403 5.799 RESID 59 (V): HA 3.863 3.863 4.414 -0.551 RESID 59 (V): C 174.458 174.458 175.647 -1.189 RESID 59 (V): CA 62.203 62.203 62.400 -0.197 RESID 59 (V): CB 30.998 30.998 32.008 -1.010 RESID 59 (V): H 8.897 8.897 8.653 0.244 RESID 60 (L): N 127.163 127.163 127.975 -0.812 RESID 60 (L): HA 4.296 4.296 4.317 -0.021 RESID 60 (L): C 178.289 178.289 176.468 1.821 RESID 60 (L): CA 56.054 56.054 56.342 -0.288 RESID 60 (L): CB 42.612 42.612 42.804 -0.192 RESID 60 (L): H 9.213 9.213 8.657 0.556 RESID 61 (A): N 118.886 118.886 117.410 1.476 RESID 61 (A): HA 4.954 4.954 5.137 -0.183 RESID 61 (A): C 175.288 175.288 175.328 -0.040 RESID 61 (A): CA 52.279 52.279 50.449 1.830 RESID 61 (A): CB 22.096 22.096 22.337 -0.240 RESID 61 (A): H 7.741 7.741 7.282 0.459 RESID 62 (V): N 119.929 119.929 120.310 -0.381 RESID 62 (V): HA 4.450 4.450 4.606 -0.156 RESID 62 (V): C 175.323 175.323 176.541 -1.218 RESID 62 (V): CA 60.418 60.418 60.323 0.095 RESID 62 (V): CB 34.050 34.050 35.072 -1.022 RESID 62 (V): H 8.256 8.256 8.548 -0.292 RESID 63 (N): N 128.933 128.933 126.810 2.123 RESID 63 (N): HA 4.545 4.545 4.261 0.284 RESID 63 (N): C 175.197 175.197 175.360 -0.163 RESID 63 (N): CA 54.168 54.168 54.546 -0.378 RESID 63 (N): CB 36.896 36.896 38.313 -1.417 RESID 63 (N): H 10.392 10.392 9.434 0.958 RESID 64 (G): N 103.413 103.413 103.375 0.038 RESID 64 (G): C 173.872 173.872 174.254 -0.382 RESID 64 (G): CA 45.171 45.171 45.278 -0.107 RESID 64 (G): H 9.085 9.085 8.534 0.551 RESID 65 (V): N 123.643 123.643 123.479 0.164 RESID 65 (V): HA 3.948 3.948 4.108 -0.160 RESID 65 (V): C 175.645 175.645 175.551 0.094 RESID 65 (V): CA 62.136 62.136 61.528 0.608 RESID 65 (V): CB 31.640 31.640 31.998 -0.358 RESID 65 (V): H 8.028 8.028 8.028 -0.000 RESID 66 (S): N 120.923 120.923 124.414 -3.491 RESID 66 (S): HA 4.334 4.334 4.171 0.163 RESID 66 (S): C 176.388 176.388 173.807 2.581 RESID 66 (S): CA 58.342 58.342 59.960 -1.618 RESID 66 (S): CB 63.562 63.562 63.293 0.269 RESID 66 (S): H 8.647 8.647 8.759 -0.112 RESID 67 (L): N 125.116 125.116 126.496 -1.380 RESID 67 (L): HA 4.438 4.438 4.649 -0.211 RESID 67 (L): C 176.462 176.462 176.192 0.270 RESID 67 (L): CA 53.732 53.732 54.095 -0.363 RESID 67 (L): CB 40.890 40.890 43.029 -2.139 RESID 67 (L): H 8.292 8.292 9.000 -0.708 RESID 68 (E): N 123.552 123.552 120.026 3.526 RESID 68 (E): HA 4.035 4.035 3.949 0.086 RESID 68 (E): C 177.767 177.767 176.921 0.846 RESID 68 (E): CA 58.571 58.571 58.216 0.355 RESID 68 (E): CB 29.052 29.052 28.990 0.062 RESID 68 (E): H 8.305 8.305 7.702 0.603 RESID 69 (G): N 115.496 115.496 112.647 2.849 RESID 69 (G): C 173.618 173.618 174.225 -0.607 RESID 69 (G): CA 45.396 45.396 44.833 0.563 RESID 69 (G): H 8.977 8.977 8.414 0.563 RESID 70 (A): N 121.999 121.999 124.686 -2.687 RESID 70 (A): HA 4.502 4.502 4.640 -0.138 RESID 70 (A): C 179.820 179.820 176.754 3.066 RESID 70 (A): CA 52.415 52.415 51.356 1.059 RESID 70 (A): CB 19.638 19.638 20.143 -0.505 RESID 70 (A): H 7.807 7.807 8.034 -0.227 RESID 71 (T): N 111.294 111.294 113.258 -1.964 RESID 71 (T): HA 4.515 4.515 4.340 0.175 RESID 71 (T): C 174.717 174.717 176.225 -1.508 RESID 71 (T): CA 60.692 60.692 60.288 0.404 RESID 71 (T): CB 71.274 71.274 70.618 0.656 RESID 71 (T): H 8.222 8.222 8.068 0.154 RESID 72 (H): N 121.871 121.871 119.683 2.188 RESID 72 (H): HA 3.860 3.860 4.256 -0.396 RESID 72 (H): C 176.702 176.702 177.735 -1.033 RESID 72 (H): CA 61.983 61.983 59.823 2.160 RESID 72 (H): CB 30.047 30.047 29.078 0.969 RESID 72 (H): H 9.217 9.217 8.624 0.593 RESID 73 (K): N 116.941 116.941 120.062 -3.121 RESID 73 (K): HA 3.824 3.824 3.941 -0.117 RESID 73 (K): C 178.288 178.288 178.909 -0.621 RESID 73 (K): CA 59.350 59.350 59.651 -0.301 RESID 73 (K): CB 32.811 32.811 32.175 0.636 RESID 73 (K): H 8.429 8.429 8.442 -0.013 RESID 74 (Q): N 116.915 116.915 118.470 -1.555 RESID 74 (Q): HA 3.869 3.869 3.924 -0.055 RESID 74 (Q): C 179.732 179.732 178.603 1.129 RESID 74 (Q): CA 58.599 58.599 58.857 -0.258 RESID 74 (Q): CB 28.351 28.351 28.495 -0.144 RESID 74 (Q): H 7.660 7.660 7.802 -0.142 RESID 75 (A): N 122.673 122.673 122.835 -0.162 RESID 75 (A): HA 3.788 3.788 3.930 -0.142 RESID 75 (A): C 179.078 179.078 179.562 -0.484 RESID 75 (A): CA 55.566 55.566 55.533 0.033 RESID 75 (A): CB 18.851 18.851 18.467 0.384 RESID 75 (A): H 8.379 8.379 8.392 -0.013 RESID 76 (V): N 112.831 112.831 115.137 -2.306 RESID 76 (V): HA 3.505 3.505 3.796 -0.291 RESID 76 (V): CA 65.895 65.895 65.403 0.492 RESID 76 (V): CB 30.691 30.691 30.904 -0.213 RESID 76 (V): H 8.239 8.239 7.910 0.329 RESID 77 (C): C 177.150 177.150 177.599 -0.449 RESID 77 (C): CA 60.391 60.391 63.083 -2.692 RESID 77 (C): CB 35.782 35.782 24.994 10.788 RESID 78 (T): N 117.507 117.507 117.110 0.397 RESID 78 (T): HA 3.858 3.858 4.050 -0.192 RESID 78 (T): C 176.460 176.460 176.009 0.451 RESID 78 (T): CA 67.123 67.123 66.163 0.960 RESID 78 (T): CB 68.123 68.123 68.748 -0.625 RESID 78 (T): H 8.015 8.015 8.238 -0.223 RESID 79 (L): N 119.666 119.666 120.923 -1.257 RESID 79 (L): HA 3.750 3.750 4.058 -0.308 RESID 79 (L): CA 58.190 58.190 57.562 0.628 RESID 79 (L): CB 42.072 42.072 41.915 0.157 RESID 79 (L): H 7.984 7.984 7.798 0.186 RESID 80 (R): HA 4.197 4.197 4.229 -0.032 RESID 80 (R): C 177.750 177.750 177.944 -0.194 RESID 80 (R): CA 58.307 58.307 57.621 0.686 RESID 80 (R): CB 30.092 30.092 30.795 -0.703 RESID 81 (N): N 119.843 119.843 118.593 1.250 RESID 81 (N): HA 4.984 4.984 4.669 0.315 RESID 81 (N): C 174.819 174.819 174.977 -0.158 RESID 81 (N): CA 53.113 53.113 53.755 -0.642 RESID 81 (N): CB 37.668 37.668 36.884 0.784 RESID 81 (N): H 7.648 7.648 8.358 -0.710 RESID 82 (T): N 109.907 109.907 112.535 -2.628 RESID 82 (T): HA 4.447 4.447 4.581 -0.134 RESID 82 (T): C 175.114 175.114 174.161 0.953 RESID 82 (T): CA 59.944 59.944 59.822 0.123 RESID 82 (T): CB 72.611 72.611 70.758 1.853 RESID 82 (T): H 7.668 7.668 7.876 -0.208 RESID 83 (G): N 109.505 109.505 107.101 2.404 RESID 83 (G): C 173.467 173.467 174.318 -0.851 RESID 83 (G): CA 44.092 44.092 44.532 -0.440 RESID 83 (G): H 8.421 8.421 8.502 -0.081 RESID 84 (Q): N 117.276 117.276 118.992 -1.716 RESID 84 (Q): HA 3.963 3.963 4.128 -0.165 RESID 84 (Q): C 175.254 175.254 175.772 -0.518 RESID 84 (Q): CA 58.443 58.443 58.476 -0.033 RESID 84 (Q): CB 28.973 28.973 29.092 -0.119 RESID 84 (Q): H 8.224 8.224 8.379 -0.155 RESID 85 (V): N 116.186 116.186 116.247 -0.061 RESID 85 (V): HA 4.654 4.654 4.375 0.279 RESID 85 (V): C 175.879 175.879 175.361 0.518 RESID 85 (V): CA 61.298 61.298 61.083 0.215 RESID 85 (V): CB 33.130 33.130 33.063 0.067 RESID 85 (V): H 7.699 7.699 7.726 -0.027 RESID 86 (V): N 128.499 128.499 124.272 4.227 RESID 86 (V): HA 4.447 4.447 4.530 -0.083 RESID 86 (V): C 173.365 173.365 175.092 -1.727 RESID 86 (V): CA 60.965 60.965 60.218 0.747 RESID 86 (V): CB 34.987 34.987 35.363 -0.376 RESID 86 (V): H 9.043 9.043 9.034 0.009 RESID 87 (H): N 126.357 126.357 125.219 1.138 RESID 87 (H): HA 4.996 4.996 5.403 -0.407 RESID 87 (H): C 174.387 174.387 174.420 -0.033 RESID 87 (H): CA 55.802 55.802 54.535 1.267 RESID 87 (H): CB 31.179 31.179 31.134 0.045 RESID 87 (H): H 8.855 8.855 8.802 0.053 RESID 88 (L): N 126.780 126.780 122.784 3.996 RESID 88 (L): HA 4.960 4.960 5.326 -0.366 RESID 88 (L): C 173.365 173.365 174.711 -1.346 RESID 88 (L): CA 53.494 53.494 52.786 0.708 RESID 88 (L): CB 45.187 45.187 42.466 2.721 RESID 88 (L): H 9.016 9.016 8.063 0.953 RESID 89 (L): N 124.435 124.435 124.511 -0.076 RESID 89 (L): HA 4.721 4.721 4.597 0.124 RESID 89 (L): C 175.213 175.213 176.258 -1.045 RESID 89 (L): CA 53.661 53.661 54.344 -0.683 RESID 89 (L): CB 45.391 45.391 42.529 2.862 RESID 89 (L): H 7.965 7.965 8.318 -0.353 RESID 90 (L): N 127.444 127.444 121.122 6.322 RESID 90 (L): HA 5.283 5.283 5.143 0.140 RESID 90 (L): C 173.560 173.560 175.831 -2.271 RESID 90 (L): CA 54.088 54.088 52.131 1.957 RESID 90 (L): CB 45.956 45.956 43.143 2.813 RESID 90 (L): H 8.909 8.909 8.541 0.368 RESID 91 (E): N 118.954 118.954 120.466 -1.512 RESID 91 (E): HA 5.062 5.062 4.900 0.162 RESID 91 (E): C 176.652 176.652 175.860 0.792 RESID 91 (E): CA 53.787 53.787 54.116 -0.329 RESID 91 (E): CB 33.846 33.846 33.552 0.294 RESID 91 (E): H 8.813 8.813 8.935 -0.122 RESID 92 (K): N 129.055 129.055 126.028 3.027 RESID 92 (K): HA 4.387 4.387 4.495 -0.108 RESID 92 (K): C 178.000 178.000 177.658 0.342 RESID 92 (K): CA 56.262 56.262 56.374 -0.112 RESID 92 (K): CB 32.071 32.071 32.587 -0.516 RESID 92 (K): H 9.362 9.362 8.772 0.590 RESID 93 (G): N 117.893 117.893 110.085 7.808 RESID 93 (G): C 173.147 173.147 173.796 -0.649 RESID 93 (G): CA 45.173 45.173 44.724 0.449 RESID 93 (G): H 9.698 9.698 9.232 0.466 RESID 94 (Q): N 116.797 116.797 119.175 -2.378 RESID 94 (Q): HA 4.262 4.262 4.399 -0.137 RESID 94 (Q): C 175.942 175.942 176.124 -0.182 RESID 94 (Q): CA 55.514 55.514 55.997 -0.483 RESID 94 (Q): CB 29.688 29.688 29.702 -0.014 RESID 94 (Q): H 8.252 8.252 8.722 -0.470 RESID 95 (S): N 118.117 118.117 120.959 -2.842 RESID 95 (S): HA 4.658 4.658 4.490 0.168 RESID 95 (S): CA 56.588 56.588 57.458 -0.869 RESID 95 (S): CB 63.194 63.194 62.947 0.247 RESID 95 (S): H 8.377 8.377 8.426 -0.049 RESID 96 (P): HA 4.477 4.477 4.536 -0.059 RESID 96 (P): C 176.291 176.291 176.347 -0.056 RESID 96 (P): CA 63.511 63.511 62.867 0.645 RESID 96 (P): CB 31.953 31.953 32.374 -0.421 N HA C CA CB H RESID 3 (K): 3.346 0.039 ----- -1.054 -0.543 0.717 RESID 4 (P): ----- -0.379 -0.047 0.410 0.326 ----- RESID 5 (G): 0.301 ----- 0.165 0.049 ----- 0.317 RESID 6 (D): 0.660 -0.178 0.130 1.644 -1.051 0.383 RESID 7 (I): -0.708 0.409 1.099 -0.953 -1.431 0.136 RESID 8 (F): 2.107 0.106 -1.984 0.250 0.622 1.059 RESID 9 (E): -0.713 0.902 0.298 -1.160 1.604 0.021 RESID 10 (V): 1.821 -0.351 -0.839 1.153 1.469 0.657 RESID 11 (E): 1.825 -0.105 -0.954 0.197 0.450 -0.526 RESID 12 (L): 0.044 -0.054 -1.141 -0.564 -0.506 0.138 RESID 13 (A): 1.555 0.310 0.306 -1.351 -0.997 0.041 RESID 14 (K): 0.210 -0.308 -0.060 -0.211 1.251 0.407 RESID 15 (N): 3.262 0.451 ----- -0.947 1.936 -0.149 RESID 16 (D): ----- 0.072 -0.988 0.113 -0.141 ----- RESID 17 (N): -2.118 -0.002 0.404 -0.492 -0.050 0.264 RESID 18 (S): -3.015 0.288 ----- -2.114 0.823 0.419 RESID 19 (L): ----- -0.515 0.266 1.583 0.151 ----- RESID 20 (G): -1.461 ----- 2.825 2.279 ----- 0.573 RESID 21 (I): -3.873 0.039 -0.234 0.905 2.847 0.045 RESID 22 (C): 2.523 ----- 1.732 -4.592 7.284 -0.038 RESID 23 (V): -0.928 0.137 0.032 -1.085 -0.379 -0.496 RESID 24 (T): 0.694 0.199 -1.752 -1.206 -0.146 0.737 RESID 25 (G): 0.193 ----- 0.375 -0.465 ----- -0.321 RESID 26 (G): -1.923 ----- 0.971 -1.683 ----- -0.741 RESID 27 (V): -5.696 0.138 -0.321 1.018 0.684 0.294 RESID 28 (N): 2.981 0.310 0.215 -0.492 0.201 0.237 RESID 29 (T): -0.057 0.068 ----- 1.519 0.362 0.043 RESID 30 (S): -0.880 0.292 -0.268 -1.379 0.923 -0.016 RESID 31 (V): 1.119 0.206 1.089 -0.409 -0.042 0.336 RESID 32 (R): -0.276 -0.133 ----- -0.323 -1.302 0.013 RESID 33 (H): ----- 0.160 -0.240 0.551 -1.669 ----- RESID 34 (G): 2.250 ----- 2.032 1.404 ----- 0.716 RESID 35 (G): -1.064 ----- -2.539 1.394 ----- 0.184 RESID 36 (I): -1.452 0.072 -0.477 -3.181 -1.822 0.513 RESID 37 (Y): -3.980 0.374 0.104 -0.847 1.439 -0.516 RESID 38 (V): -1.461 -0.477 -0.570 1.454 0.656 0.126 RESID 39 (K): 3.501 0.260 -0.981 -1.036 1.476 1.148 RESID 40 (A): -0.320 0.068 0.331 0.166 1.124 0.188 RESID 41 (V): 0.856 0.003 0.471 0.194 -1.549 0.525 RESID 42 (I): 2.884 -0.444 ----- 1.024 0.335 -0.381 RESID 43 (P): ----- -0.042 0.611 1.489 -0.620 ----- RESID 44 (Q): 1.848 -0.157 0.501 1.277 -0.463 0.734 RESID 45 (G): 3.387 ----- 1.727 -0.299 ----- 0.264 RESID 46 (A): -2.554 -0.004 2.104 -0.401 -0.366 0.052 RESID 47 (A): -2.344 0.169 1.018 -0.261 0.737 -0.534 RESID 48 (E): 5.042 -0.238 -0.723 1.460 0.677 0.744 RESID 49 (S): -1.604 -0.096 -0.519 0.298 -0.503 -0.092 RESID 50 (D): 0.670 -0.320 0.569 3.434 2.757 -0.358 RESID 51 (G): -5.076 ----- 0.159 0.625 ----- -0.613 RESID 52 (R): -0.224 -0.075 0.444 2.376 2.101 0.381 RESID 53 (I): 1.134 0.001 -0.079 1.236 -1.788 0.856 RESID 54 (H): 0.861 -0.127 -0.971 0.771 -0.657 0.826 RESID 55 (K): -0.405 -0.636 -0.806 0.742 -0.211 0.080 RESID 56 (G): 1.405 ----- 0.197 -0.110 ----- 0.345 RESID 57 (D): -2.118 0.035 -0.581 0.377 -0.516 0.400 RESID 58 (R): 5.729 -0.414 0.525 0.417 0.126 0.322 RESID 59 (V): 5.799 -0.551 -1.189 -0.197 -1.010 0.244 RESID 60 (L): -0.812 -0.021 1.821 -0.288 -0.192 0.556 RESID 61 (A): 1.476 -0.183 -0.040 1.830 -0.240 0.459 RESID 62 (V): -0.381 -0.156 -1.218 0.095 -1.022 -0.292 RESID 63 (N): 2.123 0.284 -0.163 -0.378 -1.417 0.958 RESID 64 (G): 0.038 ----- -0.382 -0.107 ----- 0.551 RESID 65 (V): 0.164 -0.160 0.094 0.608 -0.358 -0.000 RESID 66 (S): -3.491 0.163 2.581 -1.618 0.269 -0.112 RESID 67 (L): -1.380 -0.211 0.270 -0.363 -2.139 -0.708 RESID 68 (E): 3.526 0.086 0.846 0.355 0.062 0.603 RESID 69 (G): 2.849 ----- -0.607 0.563 ----- 0.563 RESID 70 (A): -2.687 -0.138 3.066 1.059 -0.505 -0.227 RESID 71 (T): -1.964 0.175 -1.508 0.404 0.656 0.154 RESID 72 (H): 2.188 -0.396 -1.033 2.160 0.969 0.593 RESID 73 (K): -3.121 -0.117 -0.621 -0.301 0.636 -0.013 RESID 74 (Q): -1.555 -0.055 1.129 -0.258 -0.144 -0.142 RESID 75 (A): -0.162 -0.142 -0.484 0.033 0.384 -0.013 RESID 76 (V): -2.306 -0.291 ----- 0.492 -0.213 0.329 RESID 77 (C): ----- ----- -0.449 -2.692 10.788 ----- RESID 78 (T): 0.397 -0.192 0.451 0.960 -0.625 -0.223 RESID 79 (L): -1.257 -0.308 ----- 0.628 0.157 0.186 RESID 80 (R): ----- -0.032 -0.194 0.686 -0.703 ----- RESID 81 (N): 1.250 0.315 -0.158 -0.642 0.784 -0.710 RESID 82 (T): -2.628 -0.134 0.953 0.123 1.853 -0.208 RESID 83 (G): 2.404 ----- -0.851 -0.440 ----- -0.081 RESID 84 (Q): -1.716 -0.165 -0.518 -0.033 -0.119 -0.155 RESID 85 (V): -0.061 0.279 0.518 0.215 0.067 -0.027 RESID 86 (V): 4.227 -0.083 -1.727 0.747 -0.376 0.009 RESID 87 (H): 1.138 -0.407 -0.033 1.267 0.045 0.053 RESID 88 (L): 3.996 -0.366 -1.346 0.708 2.721 0.953 RESID 89 (L): -0.076 0.124 -1.045 -0.683 2.862 -0.353 RESID 90 (L): 6.322 0.140 -2.271 1.957 2.813 0.368 RESID 91 (E): -1.512 0.162 0.792 -0.329 0.294 -0.122 RESID 92 (K): 3.027 -0.108 0.342 -0.112 -0.516 0.590 RESID 93 (G): 7.808 ----- -0.649 0.449 ----- 0.466 RESID 94 (Q): -2.378 -0.137 -0.182 -0.483 -0.014 -0.470 RESID 95 (S): -2.842 0.168 ----- -0.869 0.247 -0.049 RESID 96 (P): ----- -0.059 -0.056 0.645 -0.421 ----- DATA CS_STAT_INFO N RMS: 2.602 ppm Count: 86 Average Difference: -0.307 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 106 Average Difference: -0.022 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 86 Average Difference: 0.008 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 95 Average Difference: -0.125 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.815 ppm Count: 82 Average Difference: -0.378 +/- 1.786 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 86 Average Difference: -0.165 +/- 0.431 ppm