For BMRB entry 25700: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 126.375 -3.295 RESID 2 (V): HA 4.678 4.678 4.201 0.477 RESID 2 (V): C 171.871 171.871 174.615 -2.744 RESID 2 (V): CA 59.500 59.500 61.665 -2.165 RESID 2 (V): CB 34.185 34.185 32.869 1.316 RESID 2 (V): H 8.041 8.041 8.596 -0.555 RESID 3 (Q): N 123.080 123.080 123.025 0.055 RESID 3 (Q): HA 4.660 4.660 4.662 -0.002 RESID 3 (Q): CA 54.109 54.109 54.308 -0.199 RESID 3 (Q): CB 33.338 33.338 33.126 0.212 RESID 3 (Q): H 8.126 8.126 8.777 -0.651 RESID 4 (C): N 115.260 115.260 120.307 -5.047 RESID 4 (C): HA 5.676 5.676 5.103 0.573 RESID 4 (C): C 171.720 171.720 173.548 -1.828 RESID 4 (C): CA 53.402 53.402 57.196 -3.794 RESID 4 (C): CB 45.525 45.525 30.763 14.762 RESID 4 (C): H 8.909 8.909 8.478 0.431 RESID 5 (E): N 117.764 117.764 120.732 -2.968 RESID 5 (E): HA 4.479 4.479 4.705 -0.226 RESID 5 (E): C 174.088 174.088 174.155 -0.067 RESID 5 (E): CA 54.838 54.838 54.832 0.006 RESID 5 (E): CB 34.155 34.155 34.108 0.047 RESID 5 (E): H 8.580 8.580 8.496 0.084 RESID 6 (V): N 120.471 120.471 116.504 3.967 RESID 6 (V): HA 4.427 4.427 4.328 0.099 RESID 6 (V): C 174.211 174.211 174.321 -0.110 RESID 6 (V): CA 61.540 61.540 60.542 0.998 RESID 6 (V): CB 32.618 32.618 32.244 0.374 RESID 6 (V): H 8.588 8.588 8.235 0.353 RESID 7 (E): N 125.816 125.816 126.054 -0.238 RESID 7 (E): HA 4.548 4.548 4.797 -0.249 RESID 7 (E): C 174.194 174.194 175.222 -1.028 RESID 7 (E): CA 54.524 54.524 53.952 0.572 RESID 7 (E): CB 33.291 33.291 33.243 0.048 RESID 7 (E): H 8.820 8.820 8.259 0.561 RESID 8 (A): N 122.882 122.882 123.084 -0.202 RESID 8 (A): HA 5.238 5.238 4.700 0.538 RESID 8 (A): C 175.557 175.557 175.420 0.137 RESID 8 (A): CA 49.950 49.950 51.045 -1.095 RESID 8 (A): CB 22.730 22.730 21.433 1.297 RESID 8 (A): H 8.410 8.410 8.388 0.022 RESID 9 (A): N 124.110 124.110 127.751 -3.641 RESID 9 (A): HA 4.691 4.691 4.949 -0.258 RESID 9 (A): C 176.300 176.300 175.970 0.330 RESID 9 (A): CA 50.825 50.825 50.253 0.572 RESID 9 (A): CB 21.240 21.240 20.562 0.678 RESID 9 (A): H 8.407 8.407 9.204 -0.797 RESID 10 (V): N 126.780 126.780 125.984 0.796 RESID 10 (V): HA 4.379 4.379 4.065 0.314 RESID 10 (V): C 175.717 175.717 175.560 0.157 RESID 10 (V): CA 61.580 61.580 62.177 -0.597 RESID 10 (V): CB 32.209 32.209 31.433 0.776 RESID 10 (V): H 8.860 8.860 9.068 -0.208 RESID 11 (S): N 120.868 120.868 123.739 -2.871 RESID 11 (S): HA 4.448 4.448 4.692 -0.244 RESID 11 (S): C 175.498 175.498 174.622 0.876 RESID 11 (S): CA 57.590 57.590 56.994 0.596 RESID 11 (S): CB 64.000 64.000 65.054 -1.054 RESID 11 (S): H 8.478 8.478 9.054 -0.576 RESID 12 (G): N 116.896 116.896 107.988 8.908 RESID 12 (G): C 174.994 174.994 174.712 0.282 RESID 12 (G): CA 47.515 47.515 46.154 1.361 RESID 12 (G): H 9.120 9.120 8.574 0.546 RESID 13 (G): N 108.984 108.984 114.220 -5.236 RESID 13 (G): C 174.440 174.440 173.441 0.999 RESID 13 (G): CA 45.383 45.383 44.964 0.419 RESID 13 (G): H 8.816 8.816 8.482 0.334 RESID 14 (H): N 118.737 118.737 118.941 -0.204 RESID 14 (H): HA 5.458 5.458 5.428 0.030 RESID 14 (H): C 172.243 172.243 173.095 -0.852 RESID 14 (H): CA 54.905 54.905 55.291 -0.386 RESID 14 (H): CB 32.311 32.311 33.397 -1.086 RESID 14 (H): H 8.084 8.084 7.643 0.441 RESID 15 (V): N 120.204 120.204 125.793 -5.589 RESID 15 (V): HA 4.932 4.932 4.706 0.226 RESID 15 (V): C 172.314 172.314 174.361 -2.047 RESID 15 (V): CA 58.540 58.540 59.394 -0.854 RESID 15 (V): CB 34.285 34.285 33.741 0.544 RESID 15 (V): H 9.369 9.369 9.119 0.250 RESID 16 (T): N 123.685 123.685 126.801 -3.116 RESID 16 (T): HA 5.220 5.220 4.784 0.436 RESID 16 (T): C 174.478 174.478 173.190 1.288 RESID 16 (T): CA 61.481 61.481 63.071 -1.590 RESID 16 (T): CB 70.017 70.017 69.124 0.893 RESID 16 (T): H 8.604 8.604 9.291 -0.687 RESID 17 (L): N 128.958 128.958 129.395 -0.437 RESID 17 (L): HA 5.407 5.407 4.660 0.747 RESID 17 (L): C 174.481 174.481 174.190 0.291 RESID 17 (L): CA 53.999 53.999 54.019 -0.020 RESID 17 (L): CB 44.108 44.108 44.852 -0.744 RESID 17 (L): H 9.627 9.627 9.310 0.317 RESID 18 (Q): N 115.227 115.227 120.608 -5.381 RESID 18 (Q): HA 4.465 4.465 4.994 -0.529 RESID 18 (Q): C 174.042 174.042 174.428 -0.386 RESID 18 (Q): CA 53.725 53.725 54.239 -0.514 RESID 18 (Q): CB 31.767 31.767 32.656 -0.889 RESID 18 (Q): H 8.243 8.243 8.509 -0.266 RESID 19 (G): N 107.795 107.795 108.527 -0.732 RESID 19 (G): C 172.005 172.005 173.090 -1.085 RESID 19 (G): CA 44.485 44.485 43.749 0.736 RESID 19 (G): H 9.100 9.100 8.986 0.114 RESID 20 (V): N 120.951 120.951 127.285 -6.334 RESID 20 (V): HA 4.634 4.634 4.031 0.603 RESID 20 (V): C 175.670 175.670 175.442 0.228 RESID 20 (V): CA 61.380 61.380 62.694 -1.314 RESID 20 (V): CB 33.990 33.990 32.186 1.804 RESID 20 (V): H 8.859 8.859 8.729 0.130 RESID 21 (I): N 129.511 129.511 130.941 -1.430 RESID 21 (I): HA 4.443 4.443 4.443 -0.000 RESID 21 (I): C 174.567 174.567 175.660 -1.093 RESID 21 (I): CA 59.883 59.883 60.405 -0.522 RESID 21 (I): CB 41.152 41.152 38.612 2.539 RESID 21 (I): H 9.304 9.304 9.186 0.118 RESID 22 (T): N 120.311 120.311 125.643 -5.332 RESID 22 (T): HA 4.479 4.479 5.044 -0.565 RESID 22 (T): C 172.996 172.996 173.377 -0.381 RESID 22 (T): CA 61.647 61.647 62.281 -0.633 RESID 22 (T): CB 70.230 70.230 69.643 0.587 RESID 22 (T): H 8.063 8.063 8.403 -0.340 RESID 23 (A): N 104.959 104.959 129.471 -24.512 RESID 23 (A): HA 5.056 5.056 4.855 0.201 RESID 23 (A): C 177.722 177.722 177.077 0.645 RESID 23 (A): CA 49.963 49.963 50.068 -0.105 RESID 23 (A): CB 22.915 22.915 21.298 1.617 RESID 23 (A): H 9.764 9.764 8.547 1.216 RESID 24 (V): N 113.370 113.370 122.444 -9.074 RESID 24 (V): HA 4.083 4.083 3.931 0.152 RESID 24 (V): C 174.539 174.539 175.163 -0.624 RESID 24 (V): CA 62.339 62.339 64.256 -1.917 RESID 24 (V): CB 31.933 31.933 31.918 0.015 RESID 24 (V): H 8.239 8.239 8.246 -0.007 RESID 25 (R): N 116.002 116.002 117.927 -1.925 RESID 25 (R): HA 4.740 4.740 4.555 0.185 RESID 25 (R): C 172.797 172.797 174.944 -2.147 RESID 25 (R): CA 53.284 53.284 53.993 -0.709 RESID 25 (R): CB 33.542 33.542 32.816 0.726 RESID 25 (R): H 7.308 7.308 7.746 -0.438 RESID 26 (D): N 118.075 118.075 123.013 -4.938 RESID 26 (D): HA 4.665 4.665 5.142 -0.477 RESID 26 (D): C 177.721 177.721 175.597 2.124 RESID 26 (D): CA 53.911 53.911 53.570 0.341 RESID 26 (D): CB 41.143 41.143 41.444 -0.301 RESID 26 (D): H 8.301 8.301 8.398 -0.097 RESID 27 (G): N 106.966 106.966 110.424 -3.458 RESID 27 (G): C 170.472 170.472 172.093 -1.621 RESID 27 (G): CA 46.213 46.213 45.708 0.505 RESID 27 (G): H 8.276 8.276 8.833 -0.557 RESID 28 (A): N 122.805 122.805 122.494 0.311 RESID 28 (A): HA 4.898 4.898 5.067 -0.169 RESID 28 (A): C 176.720 176.720 175.381 1.339 RESID 28 (A): CA 50.756 50.756 51.197 -0.441 RESID 28 (A): CB 21.482 21.482 21.336 0.146 RESID 28 (A): H 8.065 8.065 8.146 -0.081 RESID 29 (G): N 106.538 106.538 107.570 -1.032 RESID 29 (G): C 172.866 172.866 170.849 2.017 RESID 29 (G): CA 45.538 45.538 43.077 2.462 RESID 29 (G): H 7.654 7.654 8.616 -0.962 RESID 30 (S): N 116.216 116.216 113.206 3.010 RESID 30 (S): HA 5.564 5.564 4.608 0.956 RESID 30 (S): C 172.216 172.216 172.567 -0.351 RESID 30 (S): CA 57.505 57.505 56.707 0.798 RESID 30 (S): CB 66.321 66.321 65.672 0.649 RESID 30 (S): H 9.185 9.185 7.748 1.437 RESID 31 (Y): N 118.467 118.467 116.807 1.660 RESID 31 (Y): HA 6.035 6.035 5.127 0.908 RESID 31 (Y): C 174.138 174.138 173.950 0.188 RESID 31 (Y): CA 55.806 55.806 56.332 -0.526 RESID 31 (Y): CB 43.091 43.091 41.554 1.537 RESID 31 (Y): H 9.215 9.215 8.604 0.611 RESID 32 (K): N 121.086 121.086 120.380 0.706 RESID 32 (K): HA 4.772 4.772 4.992 -0.220 RESID 32 (K): C 173.750 173.750 174.371 -0.621 RESID 32 (K): CA 56.495 56.495 55.117 1.378 RESID 32 (K): CB 35.800 35.800 34.452 1.348 RESID 32 (K): H 8.904 8.904 9.396 -0.492 RESID 33 (L): N 128.296 128.296 127.173 1.123 RESID 33 (L): HA 5.329 5.329 5.079 0.250 RESID 33 (L): C 173.389 173.389 174.274 -0.885 RESID 33 (L): CA 53.547 53.547 52.931 0.616 RESID 33 (L): CB 45.460 45.460 44.665 0.795 RESID 33 (L): H 9.663 9.663 8.887 0.776 RESID 34 (A): N 129.791 129.791 130.183 -0.392 RESID 34 (A): HA 5.419 5.419 4.837 0.582 RESID 34 (A): C 176.313 176.313 174.937 1.376 RESID 34 (A): CA 50.605 50.605 50.357 0.248 RESID 34 (A): CB 21.237 21.237 22.723 -1.486 RESID 34 (A): H 9.044 9.044 9.322 -0.278 RESID 35 (V): N 124.532 124.532 122.724 1.808 RESID 35 (V): HA 4.844 4.844 4.678 0.166 RESID 35 (V): C 173.511 173.511 174.378 -0.867 RESID 35 (V): CA 61.113 61.113 61.367 -0.254 RESID 35 (V): CB 35.152 35.152 35.202 -0.050 RESID 35 (V): H 9.332 9.332 8.275 1.057 RESID 36 (D): N 127.077 127.077 126.030 1.047 RESID 36 (D): HA 5.560 5.560 5.284 0.276 RESID 36 (D): C 174.146 174.146 174.327 -0.181 RESID 36 (D): CA 53.219 53.219 53.113 0.106 RESID 36 (D): CB 44.387 44.387 43.730 0.657 RESID 36 (D): H 9.169 9.169 9.286 -0.117 RESID 37 (K): N 122.568 122.568 127.653 -5.085 RESID 37 (K): HA 4.673 4.673 5.454 -0.781 RESID 37 (K): C 173.710 173.710 174.081 -0.371 RESID 37 (K): CA 54.410 54.410 54.774 -0.364 RESID 37 (K): CB 34.907 34.907 35.312 -0.405 RESID 37 (K): H 8.665 8.665 8.876 -0.211 RESID 38 (A): N 130.221 130.221 129.941 0.280 RESID 38 (A): HA 4.983 4.983 5.382 -0.399 RESID 38 (A): C 176.141 176.141 175.379 0.762 RESID 38 (A): CA 51.093 51.093 50.507 0.586 RESID 38 (A): CB 21.778 21.778 21.703 0.076 RESID 38 (A): H 8.798 8.798 9.162 -0.364 RESID 39 (G): N 109.328 109.328 110.186 -0.858 RESID 39 (G): C 174.208 174.208 174.381 -0.173 RESID 39 (G): CA 44.645 44.645 44.448 0.197 RESID 39 (G): H 7.851 7.851 8.713 -0.862 RESID 40 (A): N 125.088 125.088 122.102 2.986 RESID 40 (A): HA 4.051 4.051 4.153 -0.102 RESID 40 (A): C 178.917 178.917 178.766 0.151 RESID 40 (A): CA 54.841 54.841 54.218 0.623 RESID 40 (A): CB 18.293 18.293 18.669 -0.376 RESID 40 (A): H 8.766 8.766 8.630 0.136 RESID 41 (A): N 117.569 117.569 119.841 -2.272 RESID 41 (A): HA 4.419 4.419 4.453 -0.034 RESID 41 (A): C 177.136 177.136 177.910 -0.774 RESID 41 (A): CA 51.929 51.929 51.590 0.339 RESID 41 (A): CB 18.774 18.774 19.166 -0.392 RESID 41 (A): H 8.300 8.300 8.052 0.248 RESID 42 (G): N 106.796 106.796 106.417 0.379 RESID 42 (G): C 173.379 173.379 171.955 1.424 RESID 42 (G): CA 44.336 44.336 44.414 -0.078 RESID 42 (G): H 7.577 7.577 7.545 0.032 RESID 43 (T): N 116.541 116.541 112.681 3.860 RESID 43 (T): HA 5.263 5.263 5.336 -0.073 RESID 43 (T): C 174.244 174.244 174.165 0.079 RESID 43 (T): CA 61.137 61.137 60.396 0.741 RESID 43 (T): CB 70.759 70.759 70.376 0.383 RESID 43 (T): H 8.526 8.526 8.210 0.316 RESID 44 (S): N 120.903 120.903 122.262 -1.359 RESID 44 (S): HA 4.759 4.759 4.741 0.018 RESID 44 (S): C 172.241 172.241 173.617 -1.376 RESID 44 (S): CA 57.340 57.340 57.521 -0.181 RESID 44 (S): CB 65.568 65.568 65.145 0.423 RESID 44 (S): H 8.904 8.904 9.301 -0.397 RESID 45 (R): N 124.546 124.546 124.063 0.483 RESID 45 (R): HA 5.489 5.489 4.689 0.800 RESID 45 (R): C 175.520 175.520 175.665 -0.145 RESID 45 (R): CA 55.101 55.101 54.584 0.517 RESID 45 (R): CB 32.760 32.760 30.380 2.380 RESID 45 (R): H 8.579 8.579 8.582 -0.003 RESID 46 (I): N 127.920 127.920 127.254 0.666 RESID 46 (I): HA 4.460 4.460 4.211 0.249 RESID 46 (I): C 174.450 174.450 175.139 -0.689 RESID 46 (I): CA 60.220 60.220 60.330 -0.109 RESID 46 (I): CB 41.290 41.290 39.538 1.752 RESID 46 (I): H 9.344 9.344 9.234 0.110 RESID 47 (K): N 126.061 126.061 127.256 -1.195 RESID 47 (K): HA 5.514 5.514 4.601 0.913 RESID 47 (K): C 175.790 175.790 174.932 0.858 RESID 47 (K): CA 54.870 54.870 55.376 -0.506 RESID 47 (K): CB 35.386 35.386 34.651 0.735 RESID 47 (K): H 8.734 8.734 8.583 0.151 RESID 48 (Q): N 122.633 122.633 124.990 -2.357 RESID 48 (Q): HA 4.669 4.669 4.615 0.054 RESID 48 (Q): C 173.659 173.659 173.630 0.029 RESID 48 (Q): CA 54.895 54.895 55.160 -0.265 RESID 48 (Q): CB 33.072 33.072 32.867 0.205 RESID 48 (Q): H 9.228 9.228 8.957 0.271 RESID 49 (A): N 125.634 125.634 126.009 -0.375 RESID 49 (A): HA 4.544 4.544 5.184 -0.639 RESID 49 (A): C 175.881 175.881 176.236 -0.355 RESID 49 (A): CA 50.993 50.993 51.208 -0.215 RESID 49 (A): CB 22.620 22.620 21.257 1.363 RESID 49 (A): H 8.557 8.557 8.478 0.079 RESID 50 (G): N 105.483 105.483 109.513 -4.030 RESID 50 (G): C 170.217 170.217 171.641 -1.424 RESID 50 (G): CA 45.670 45.670 46.190 -0.520 RESID 50 (G): H 6.865 6.865 8.478 -1.613 RESID 51 (A): N 122.908 122.908 121.699 1.209 RESID 51 (A): HA 5.265 5.265 4.773 0.492 RESID 51 (A): C 176.793 176.793 175.160 1.633 RESID 51 (A): CA 50.736 50.736 50.795 -0.059 RESID 51 (A): CB 21.840 21.840 21.694 0.146 RESID 51 (A): H 8.522 8.522 8.104 0.418 RESID 52 (F): N 115.156 115.156 119.934 -4.778 RESID 52 (F): HA 5.106 5.106 4.847 0.259 RESID 52 (F): C 172.832 172.832 173.909 -1.077 RESID 52 (F): CA 56.890 56.890 57.431 -0.541 RESID 52 (F): CB 42.428 42.428 43.106 -0.678 RESID 52 (F): H 8.191 8.191 8.697 -0.506 RESID 53 (T): N 116.180 116.180 114.682 1.498 RESID 53 (T): HA 4.631 4.631 4.451 0.180 RESID 53 (T): C 172.769 172.769 172.870 -0.101 RESID 53 (T): CA 61.610 61.610 60.910 0.700 RESID 53 (T): CB 70.736 70.736 69.114 1.622 RESID 53 (T): H 8.650 8.650 6.800 1.850 RESID 54 (A): N 127.969 127.969 128.253 -0.284 RESID 54 (A): HA 4.748 4.748 4.770 -0.022 RESID 54 (A): C 176.369 176.369 175.151 1.218 RESID 54 (A): CA 51.397 51.397 50.438 0.959 RESID 54 (A): CB 22.010 22.010 22.415 -0.405 RESID 54 (A): H 9.353 9.353 8.635 0.718 RESID 55 (I): N 123.326 123.326 121.378 1.948 RESID 55 (I): HA 4.391 4.391 4.300 0.091 RESID 55 (I): C 176.079 176.079 175.606 0.473 RESID 55 (I): CA 59.138 59.138 59.775 -0.637 RESID 55 (I): CB 39.451 39.451 40.594 -1.143 RESID 55 (I): H 7.856 7.856 8.677 -0.821 RESID 56 (A): N 130.280 130.280 128.375 1.905 RESID 56 (A): HA 3.493 3.493 4.360 -0.867 RESID 56 (A): C 177.405 177.405 177.666 -0.261 RESID 56 (A): CA 54.156 54.156 52.456 1.700 RESID 56 (A): CB 18.871 18.871 18.698 0.173 RESID 56 (A): H 9.104 9.104 8.480 0.624 RESID 57 (E): N 113.081 113.081 118.991 -5.910 RESID 57 (E): HA 3.614 3.614 3.777 -0.163 RESID 57 (E): C 174.959 174.959 175.350 -0.391 RESID 57 (E): CA 58.080 58.080 57.558 0.522 RESID 57 (E): CB 27.141 27.141 28.148 -1.007 RESID 57 (E): H 9.007 9.007 8.934 0.073 RESID 58 (Q): N 119.796 119.796 117.637 2.159 RESID 58 (Q): HA 4.519 4.519 4.663 -0.144 RESID 58 (Q): C 175.217 175.217 174.982 0.235 RESID 58 (Q): CA 54.379 54.379 53.742 0.637 RESID 58 (Q): CB 30.102 30.102 31.458 -1.356 RESID 58 (Q): H 8.061 8.061 7.747 0.314 RESID 59 (R): N 124.810 124.810 123.342 1.468 RESID 59 (R): HA 4.286 4.286 4.438 -0.152 RESID 59 (R): C 176.396 176.396 175.794 0.602 RESID 59 (R): CA 56.810 56.810 55.498 1.312 RESID 59 (R): CB 30.906 30.906 30.539 0.367 RESID 59 (R): H 8.486 8.486 8.562 -0.076 RESID 60 (V): N 127.238 127.238 129.021 -1.783 RESID 60 (V): HA 4.319 4.319 4.361 -0.042 RESID 60 (V): C 174.543 174.543 174.795 -0.252 RESID 60 (V): CA 61.227 61.227 60.918 0.309 RESID 60 (V): CB 34.177 34.177 33.568 0.609 RESID 60 (V): H 9.033 9.033 9.108 -0.075 RESID 61 (T): N 120.913 120.913 124.442 -3.529 RESID 61 (T): HA 5.096 5.096 4.634 0.462 RESID 61 (T): C 174.645 174.645 173.706 0.939 RESID 61 (T): CA 60.686 60.686 62.589 -1.903 RESID 61 (T): CB 69.710 69.710 69.459 0.251 RESID 61 (T): H 8.340 8.340 8.649 -0.309 RESID 62 (V): N 117.650 117.650 126.034 -8.384 RESID 62 (V): HA 4.294 4.294 4.127 0.167 RESID 62 (V): C 174.530 174.530 175.448 -0.918 RESID 62 (V): CA 58.641 58.641 60.725 -2.084 RESID 62 (V): CB 34.263 34.263 35.014 -0.751 RESID 62 (V): H 8.658 8.658 8.890 -0.232 RESID 63 (G): N 107.924 107.924 114.522 -6.598 RESID 63 (G): C 172.475 172.475 173.267 -0.792 RESID 63 (G): CA 43.668 43.668 44.850 -1.182 RESID 63 (G): H 7.857 7.857 8.560 -0.703 RESID 64 (N): N 116.073 116.073 118.248 -2.175 RESID 64 (N): HA 4.530 4.530 4.888 -0.358 RESID 64 (N): C 173.307 173.307 174.729 -1.422 RESID 64 (N): CA 55.380 55.380 52.396 2.984 RESID 64 (N): CB 39.159 39.159 38.721 0.438 RESID 64 (N): H 8.933 8.933 8.026 0.907 RESID 65 (V): N 126.612 126.612 118.783 7.829 RESID 65 (V): HA 4.238 4.238 4.468 -0.230 RESID 65 (V): C 173.538 173.538 174.368 -0.830 RESID 65 (V): CA 61.970 61.970 60.335 1.635 RESID 65 (V): CB 33.829 33.829 35.429 -1.600 RESID 65 (V): H 8.548 8.548 8.778 -0.230 RESID 66 (V): N 127.886 127.886 126.148 1.738 RESID 66 (V): HA 4.990 4.990 4.542 0.448 RESID 66 (V): C 175.271 175.271 175.729 -0.458 RESID 66 (V): CA 61.360 61.360 60.789 0.571 RESID 66 (V): CB 32.923 32.923 32.407 0.515 RESID 66 (V): H 8.364 8.364 8.247 0.117 RESID 67 (L): N 126.454 126.454 128.037 -1.583 RESID 67 (L): HA 4.955 4.955 4.732 0.223 RESID 67 (L): C 176.547 176.547 176.159 0.388 RESID 67 (L): CA 52.492 52.492 52.482 0.010 RESID 67 (L): CB 46.685 46.685 43.332 3.353 RESID 67 (L): H 9.050 9.050 9.175 -0.125 RESID 68 (D): N 119.799 119.799 119.236 0.563 RESID 68 (D): HA 4.609 4.609 4.417 0.192 RESID 68 (D): C 176.247 176.247 175.767 0.480 RESID 68 (D): CA 55.492 55.492 53.491 2.001 RESID 68 (D): CB 40.566 40.566 40.980 -0.414 RESID 68 (D): H 8.722 8.722 8.541 0.181 RESID 69 (Y): N 123.398 123.398 126.336 -2.938 RESID 69 (Y): HA 4.651 4.651 4.429 0.222 RESID 69 (Y): C 174.253 174.253 173.885 0.368 RESID 69 (Y): CA 57.767 57.767 58.779 -1.012 RESID 69 (Y): CB 40.067 40.067 38.817 1.250 RESID 69 (Y): H 8.603 8.603 8.185 0.418 RESID 70 (S): N 121.308 121.308 122.435 -1.127 RESID 70 (S): HA 4.059 4.059 4.070 -0.011 RESID 70 (S): C 174.851 174.851 174.063 0.788 RESID 70 (S): CA 56.341 56.341 56.299 0.042 RESID 70 (S): CB 64.634 64.634 65.338 -0.704 RESID 70 (S): H 6.749 6.749 8.166 -1.417 RESID 71 (S): N 122.764 122.764 119.129 3.635 RESID 71 (S): HA 4.221 4.221 4.297 -0.076 RESID 71 (S): C 174.098 174.098 175.575 -1.477 RESID 71 (S): CA 60.326 60.326 60.533 -0.207 RESID 71 (S): CB 62.814 62.814 63.039 -0.225 RESID 71 (S): H 8.907 8.907 8.391 0.516 RESID 72 (A): N 122.199 122.199 121.198 1.001 RESID 72 (A): HA 4.320 4.320 4.438 -0.118 RESID 72 (A): C 177.749 177.749 176.946 0.803 RESID 72 (A): CA 52.283 52.283 51.769 0.514 RESID 72 (A): CB 18.950 18.950 18.691 0.259 RESID 72 (A): H 7.869 7.869 8.033 -0.164 RESID 73 (N): N 116.297 116.297 116.429 -0.132 RESID 73 (N): HA 5.076 5.076 4.537 0.539 RESID 73 (N): C 173.794 173.794 174.657 -0.863 RESID 73 (N): CA 51.612 51.612 52.769 -1.157 RESID 73 (N): CB 40.647 40.647 39.131 1.516 RESID 73 (N): H 7.265 7.265 7.446 -0.181 RESID 74 (R): N 118.937 118.937 122.770 -3.833 RESID 74 (R): HA 4.684 4.684 4.375 0.309 RESID 74 (R): C 174.943 174.943 174.179 0.764 RESID 74 (R): CA 54.523 54.523 54.375 0.148 RESID 74 (R): CB 32.331 32.331 29.359 2.972 RESID 74 (R): H 8.529 8.529 8.213 0.316 RESID 75 (Y): N 122.282 122.282 124.622 -2.340 RESID 75 (Y): HA 5.159 5.159 5.289 -0.130 RESID 75 (Y): C 173.593 173.593 174.340 -0.747 RESID 75 (Y): CA 57.080 57.080 56.480 0.600 RESID 75 (Y): CB 41.202 41.202 40.047 1.155 RESID 75 (Y): H 8.691 8.691 8.195 0.496 RESID 76 (A): N 122.606 122.606 125.274 -2.668 RESID 76 (A): HA 4.788 4.788 4.888 -0.100 RESID 76 (A): C 175.765 175.765 174.792 0.973 RESID 76 (A): CA 50.543 50.543 49.926 0.617 RESID 76 (A): CB 23.070 23.070 22.987 0.083 RESID 76 (A): H 8.688 8.688 9.260 -0.572 RESID 77 (A): N 119.325 119.325 120.680 -1.355 RESID 77 (A): HA 5.488 5.488 5.454 0.034 RESID 77 (A): C 174.473 174.473 175.631 -1.158 RESID 77 (A): CA 51.813 51.813 51.020 0.792 RESID 77 (A): CB 24.137 24.137 22.880 1.257 RESID 77 (A): H 8.584 8.584 8.177 0.407 RESID 78 (R): N 122.822 122.822 118.674 4.148 RESID 78 (R): HA 4.938 4.938 5.471 -0.533 RESID 78 (R): C 173.170 173.170 173.679 -0.509 RESID 78 (R): CA 54.890 54.890 54.732 0.158 RESID 78 (R): CB 34.467 34.467 32.441 2.026 RESID 78 (R): H 8.807 8.807 9.191 -0.384 RESID 79 (L): N 130.548 130.548 126.739 3.809 RESID 79 (L): HA 5.440 5.440 5.323 0.117 RESID 79 (L): C 173.434 173.434 174.611 -1.177 RESID 79 (L): CA 53.186 53.186 53.372 -0.186 RESID 79 (L): CB 45.369 45.369 45.473 -0.104 RESID 79 (L): H 9.055 9.055 8.820 0.234 RESID 80 (D): N 125.928 125.928 127.558 -1.630 RESID 80 (D): HA 5.480 5.480 5.402 0.078 RESID 80 (D): C 175.805 175.805 175.000 0.805 RESID 80 (D): CA 53.794 53.794 52.768 1.026 RESID 80 (D): CB 44.119 44.119 43.466 0.653 RESID 80 (D): H 9.251 9.251 9.099 0.152 RESID 81 (V): N 123.295 123.295 127.491 -4.196 RESID 81 (V): HA 4.843 4.843 4.447 0.396 RESID 81 (V): C 174.136 174.136 174.526 -0.390 RESID 81 (V): CA 61.438 61.438 61.680 -0.242 RESID 81 (V): CB 35.299 35.299 32.655 2.644 RESID 81 (V): H 8.947 8.947 8.862 0.085 RESID 82 (S): N 122.698 122.698 123.254 -0.556 RESID 82 (S): HA 5.380 5.380 5.371 0.009 RESID 82 (S): C 173.016 173.016 173.528 -0.512 RESID 82 (S): CA 57.195 57.195 56.940 0.255 RESID 82 (S): CB 64.477 64.477 64.296 0.180 RESID 82 (S): H 9.026 9.026 8.783 0.243 RESID 83 (F): N 127.305 127.305 126.859 0.446 RESID 83 (F): HA 4.781 4.781 4.820 -0.039 RESID 83 (F): C 174.741 174.741 175.047 -0.306 RESID 83 (F): CA 57.376 57.376 57.983 -0.608 RESID 83 (F): CB 42.094 42.094 40.660 1.435 RESID 83 (F): H 9.012 9.012 8.857 0.155 RESID 84 (G): N 117.337 117.337 116.456 0.881 RESID 84 (G): C 175.295 175.295 175.133 0.162 RESID 84 (G): CA 47.086 47.086 46.366 0.720 RESID 84 (G): H 8.784 8.784 8.430 0.354 RESID 85 (S): N 120.553 120.553 119.830 0.723 RESID 85 (S): HA 4.383 4.383 4.452 -0.069 RESID 85 (S): C 173.796 173.796 174.588 -0.792 RESID 85 (S): CA 59.095 59.095 58.348 0.747 RESID 85 (S): CB 63.360 63.360 64.274 -0.914 RESID 85 (S): H 8.687 8.687 8.458 0.229 RESID 86 (V): N 121.297 121.297 122.870 -1.573 RESID 86 (V): HA 4.504 4.504 4.239 0.265 RESID 86 (V): C 174.888 174.888 174.194 0.694 RESID 86 (V): CA 61.610 61.610 61.454 0.156 RESID 86 (V): CB 34.210 34.210 33.956 0.254 RESID 86 (V): H 7.963 7.963 7.386 0.577 RESID 87 (T): N 119.631 119.631 124.583 -4.952 RESID 87 (T): HA 5.551 5.551 5.442 0.109 RESID 87 (T): C 174.271 174.271 173.421 0.850 RESID 87 (T): CA 60.550 60.550 61.947 -1.397 RESID 87 (T): CB 71.350 71.350 69.680 1.670 RESID 87 (T): H 8.302 8.302 8.421 -0.119 RESID 88 (I): N 118.811 118.811 123.079 -4.268 RESID 88 (I): HA 4.858 4.858 4.814 0.044 RESID 88 (I): C 174.300 174.300 172.936 1.364 RESID 88 (I): CA 59.380 59.380 59.380 0.000 RESID 88 (I): CB 43.170 43.170 41.429 1.741 RESID 88 (I): H 8.986 8.986 8.807 0.179 RESID 89 (Q): N 120.806 120.806 118.786 2.020 RESID 89 (Q): HA 5.814 5.814 5.708 0.106 RESID 89 (Q): C 175.021 175.021 174.664 0.357 RESID 89 (Q): CA 54.171 54.171 54.252 -0.081 RESID 89 (Q): CB 34.262 34.262 32.348 1.914 RESID 89 (Q): H 8.481 8.481 8.443 0.038 RESID 90 (C): N 118.531 118.531 116.706 1.825 RESID 90 (C): HA 5.010 5.010 4.982 0.028 RESID 90 (C): C 172.402 172.402 173.047 -0.645 RESID 90 (C): CA 54.874 54.874 56.299 -1.425 RESID 90 (C): CB 50.267 50.267 31.590 18.677 RESID 90 (C): H 9.151 9.151 8.882 0.269 RESID 91 (N): N 116.449 116.449 119.640 -3.191 RESID 91 (N): HA 5.615 5.615 5.451 0.164 RESID 91 (N): C 174.994 174.994 173.778 1.216 RESID 91 (N): CA 52.484 52.484 52.646 -0.162 RESID 91 (N): CB 43.331 43.331 41.993 1.337 RESID 91 (N): H 8.791 8.791 8.322 0.469 RESID 92 (L): N 123.391 123.391 125.331 -1.940 RESID 92 (L): HA 4.286 4.286 4.483 -0.197 RESID 92 (L): C 176.188 176.188 176.203 -0.015 RESID 92 (L): CA 54.863 54.863 55.145 -0.282 RESID 92 (L): CB 45.064 45.064 43.325 1.740 RESID 92 (L): H 8.597 8.597 8.691 -0.094 RESID 93 (D): N 129.020 129.020 127.074 1.946 RESID 93 (D): HA 5.160 5.160 4.906 0.254 RESID 93 (D): C 175.761 175.761 175.913 -0.152 RESID 93 (D): CA 50.948 50.948 51.005 -0.057 RESID 93 (D): CB 41.136 41.136 41.952 -0.815 RESID 93 (D): H 9.146 9.146 8.659 0.487 RESID 94 (P): HA 4.304 4.304 4.719 -0.415 RESID 94 (P): C 178.637 178.637 177.938 0.699 RESID 94 (P): CA 64.830 64.830 64.670 0.160 RESID 94 (P): CB 32.579 32.579 32.149 0.430 RESID 95 (E): N 116.747 116.747 116.588 0.159 RESID 95 (E): HA 4.223 4.223 4.335 -0.112 RESID 95 (E): C 177.994 177.994 177.673 0.321 RESID 95 (E): CA 57.773 57.773 57.433 0.340 RESID 95 (E): CB 29.084 29.084 29.150 -0.066 RESID 95 (E): H 8.358 8.358 8.119 0.239 RESID 96 (T): N 109.182 109.182 109.928 -0.746 RESID 96 (T): HA 4.169 4.169 4.412 -0.243 RESID 96 (T): C 175.238 175.238 175.749 -0.511 RESID 96 (T): CA 63.038 63.038 63.515 -0.477 RESID 96 (T): CB 69.640 69.640 70.114 -0.474 RESID 96 (T): H 7.951 7.951 8.085 -0.134 RESID 97 (V): N 121.118 121.118 118.160 2.958 RESID 97 (V): HA 3.770 3.770 4.027 -0.257 RESID 97 (V): C 174.851 174.851 175.322 -0.471 RESID 97 (V): CA 63.272 63.272 62.898 0.374 RESID 97 (V): CB 30.627 30.627 31.313 -0.686 RESID 97 (V): H 7.175 7.175 7.527 -0.352 RESID 98 (K): N 123.245 123.245 122.461 0.784 RESID 98 (K): HA 4.385 4.385 4.222 0.163 RESID 98 (K): C 175.612 175.612 175.994 -0.382 RESID 98 (K): CA 55.812 55.812 56.925 -1.113 RESID 98 (K): CB 33.804 33.804 30.333 3.471 RESID 98 (K): H 7.712 7.712 7.887 -0.175 RESID 99 (L): N 122.457 122.457 117.250 5.207 RESID 99 (L): HA 4.123 4.123 3.837 0.286 RESID 99 (L): C 177.160 177.160 176.043 1.117 RESID 99 (L): CA 55.309 55.309 55.768 -0.459 RESID 99 (L): CB 42.319 42.319 39.248 3.071 RESID 99 (L): H 8.110 8.110 8.683 -0.573 RESID 100 (E): N 120.800 120.800 119.167 1.633 RESID 100 (E): HA 4.151 4.151 4.090 0.061 RESID 100 (E): C 176.070 176.070 175.425 0.645 RESID 100 (E): CA 56.740 56.740 56.004 0.736 RESID 100 (E): CB 30.060 30.060 30.956 -0.895 RESID 100 (E): H 8.340 8.340 8.027 0.313 N HA C CA CB H RESID 3 (Q): 0.055 -0.002 ----- -0.199 0.212 -0.651 RESID 4 (C): -5.047 0.573 -1.828 -3.794 14.762 0.431 RESID 5 (E): -2.968 -0.226 -0.067 0.006 0.047 0.084 RESID 6 (V): 3.967 0.099 -0.110 0.998 0.374 0.353 RESID 7 (E): -0.238 -0.249 -1.028 0.572 0.048 0.561 RESID 8 (A): -0.202 0.538 0.137 -1.095 1.297 0.022 RESID 9 (A): -3.641 -0.258 0.330 0.572 0.678 -0.797 RESID 10 (V): 0.796 0.314 0.157 -0.597 0.776 -0.208 RESID 11 (S): -2.871 -0.244 0.876 0.596 -1.054 -0.576 RESID 12 (G): 8.908 ----- 0.282 1.361 ----- 0.546 RESID 13 (G): -5.236 ----- 0.999 0.419 ----- 0.334 RESID 14 (H): -0.204 0.030 -0.852 -0.386 -1.086 0.441 RESID 15 (V): -5.589 0.226 -2.047 -0.854 0.544 0.250 RESID 16 (T): -3.116 0.436 1.288 -1.590 0.893 -0.687 RESID 17 (L): -0.437 0.747 0.291 -0.020 -0.744 0.317 RESID 18 (Q): -5.381 -0.529 -0.386 -0.514 -0.889 -0.266 RESID 19 (G): -0.732 ----- -1.085 0.736 ----- 0.114 RESID 20 (V): -6.334 0.603 0.228 -1.314 1.804 0.130 RESID 21 (I): -1.430 -0.000 -1.093 -0.522 2.539 0.118 RESID 22 (T): -5.332 -0.565 -0.381 -0.633 0.587 -0.340 RESID 23 (A): -24.512 0.201 0.645 -0.105 1.617 1.216 RESID 24 (V): -9.074 0.152 -0.624 -1.917 0.015 -0.007 RESID 25 (R): -1.925 0.185 -2.147 -0.709 0.726 -0.438 RESID 26 (D): -4.938 -0.477 2.124 0.341 -0.301 -0.097 RESID 27 (G): -3.458 ----- -1.621 0.505 ----- -0.557 RESID 28 (A): 0.311 -0.169 1.339 -0.441 0.146 -0.081 RESID 29 (G): -1.032 ----- 2.017 2.462 ----- -0.962 RESID 30 (S): 3.010 0.956 -0.351 0.798 0.649 1.437 RESID 31 (Y): 1.660 0.908 0.188 -0.526 1.537 0.611 RESID 32 (K): 0.706 -0.220 -0.621 1.378 1.348 -0.492 RESID 33 (L): 1.123 0.250 -0.885 0.616 0.795 0.776 RESID 34 (A): -0.392 0.582 1.376 0.248 -1.486 -0.278 RESID 35 (V): 1.808 0.166 -0.867 -0.254 -0.050 1.057 RESID 36 (D): 1.047 0.276 -0.181 0.106 0.657 -0.117 RESID 37 (K): -5.085 -0.781 -0.371 -0.364 -0.405 -0.211 RESID 38 (A): 0.280 -0.399 0.762 0.586 0.076 -0.364 RESID 39 (G): -0.858 ----- -0.173 0.197 ----- -0.862 RESID 40 (A): 2.986 -0.102 0.151 0.623 -0.376 0.136 RESID 41 (A): -2.272 -0.034 -0.774 0.339 -0.392 0.248 RESID 42 (G): 0.379 ----- 1.424 -0.078 ----- 0.032 RESID 43 (T): 3.860 -0.073 0.079 0.741 0.383 0.316 RESID 44 (S): -1.359 0.018 -1.376 -0.181 0.423 -0.397 RESID 45 (R): 0.483 0.800 -0.145 0.517 2.380 -0.003 RESID 46 (I): 0.666 0.249 -0.689 -0.109 1.752 0.110 RESID 47 (K): -1.195 0.913 0.858 -0.506 0.735 0.151 RESID 48 (Q): -2.357 0.054 0.029 -0.265 0.205 0.271 RESID 49 (A): -0.375 -0.639 -0.355 -0.215 1.363 0.079 RESID 50 (G): -4.030 ----- -1.424 -0.520 ----- -1.613 RESID 51 (A): 1.209 0.492 1.633 -0.059 0.146 0.418 RESID 52 (F): -4.778 0.259 -1.077 -0.541 -0.678 -0.506 RESID 53 (T): 1.498 0.180 -0.101 0.700 1.622 1.850 RESID 54 (A): -0.284 -0.022 1.218 0.959 -0.405 0.718 RESID 55 (I): 1.948 0.091 0.473 -0.637 -1.143 -0.821 RESID 56 (A): 1.905 -0.867 -0.261 1.700 0.173 0.624 RESID 57 (E): -5.910 -0.163 -0.391 0.522 -1.007 0.073 RESID 58 (Q): 2.159 -0.144 0.235 0.637 -1.356 0.314 RESID 59 (R): 1.468 -0.152 0.602 1.312 0.367 -0.076 RESID 60 (V): -1.783 -0.042 -0.252 0.309 0.609 -0.075 RESID 61 (T): -3.529 0.462 0.939 -1.903 0.251 -0.309 RESID 62 (V): -8.384 0.167 -0.918 -2.084 -0.751 -0.232 RESID 63 (G): -6.598 ----- -0.792 -1.182 ----- -0.703 RESID 64 (N): -2.175 -0.358 -1.422 2.984 0.438 0.907 RESID 65 (V): 7.829 -0.230 -0.830 1.635 -1.600 -0.230 RESID 66 (V): 1.738 0.448 -0.458 0.571 0.515 0.117 RESID 67 (L): -1.583 0.223 0.388 0.010 3.353 -0.125 RESID 68 (D): 0.563 0.192 0.480 2.001 -0.414 0.181 RESID 69 (Y): -2.938 0.222 0.368 -1.012 1.250 0.418 RESID 70 (S): -1.127 -0.011 0.788 0.042 -0.704 -1.417 RESID 71 (S): 3.635 -0.076 -1.477 -0.207 -0.225 0.516 RESID 72 (A): 1.001 -0.118 0.803 0.514 0.259 -0.164 RESID 73 (N): -0.132 0.539 -0.863 -1.157 1.516 -0.181 RESID 74 (R): -3.833 0.309 0.764 0.148 2.972 0.316 RESID 75 (Y): -2.340 -0.130 -0.747 0.600 1.155 0.496 RESID 76 (A): -2.668 -0.100 0.973 0.617 0.083 -0.572 RESID 77 (A): -1.355 0.034 -1.158 0.792 1.257 0.407 RESID 78 (R): 4.148 -0.533 -0.509 0.158 2.026 -0.384 RESID 79 (L): 3.809 0.117 -1.177 -0.186 -0.104 0.234 RESID 80 (D): -1.630 0.078 0.805 1.026 0.653 0.152 RESID 81 (V): -4.196 0.396 -0.390 -0.242 2.644 0.085 RESID 82 (S): -0.556 0.009 -0.512 0.255 0.180 0.243 RESID 83 (F): 0.446 -0.039 -0.306 -0.608 1.435 0.155 RESID 84 (G): 0.881 ----- 0.162 0.720 ----- 0.354 RESID 85 (S): 0.723 -0.069 -0.792 0.747 -0.914 0.229 RESID 86 (V): -1.573 0.265 0.694 0.156 0.254 0.577 RESID 87 (T): -4.952 0.109 0.850 -1.397 1.670 -0.119 RESID 88 (I): -4.268 0.044 1.364 0.000 1.741 0.179 RESID 89 (Q): 2.020 0.106 0.357 -0.081 1.914 0.038 RESID 90 (C): 1.825 0.028 -0.645 -1.425 18.677 0.269 RESID 91 (N): -3.191 0.164 1.216 -0.162 1.337 0.469 RESID 92 (L): -1.940 -0.197 -0.015 -0.282 1.740 -0.094 RESID 93 (D): 1.946 0.254 -0.152 -0.057 -0.815 0.487 RESID 94 (P): ----- -0.415 0.699 0.160 0.430 ----- RESID 95 (E): 0.159 -0.112 0.321 0.340 -0.066 0.239 RESID 96 (T): -0.746 -0.243 -0.511 -0.477 -0.474 -0.134 RESID 97 (V): 2.958 -0.257 -0.471 0.374 -0.686 -0.352 RESID 98 (K): 0.784 0.163 -0.382 -1.113 3.471 -0.175 RESID 99 (L): 5.207 0.286 1.117 -0.459 3.071 -0.573 RESID 100 (E): 1.633 0.061 0.645 0.736 -0.895 0.313 DATA CS_STAT_INFO N RMS: 4.103 ppm Count: 98 Average Difference: 1.060 +/- 3.984 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 109 Average Difference: -0.093 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 98 Average Difference: 0.075 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 99 Average Difference: -0.003 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 89 Average Difference: -0.886 +/- 2.678 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 98 Average Difference: -0.038 +/- 0.534 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 119.920 3.160 RESID 2 (V): HA 4.678 4.678 4.150 0.528 RESID 2 (V): C 171.871 171.871 175.415 -3.544 RESID 2 (V): CA 59.500 59.500 61.268 -1.768 RESID 2 (V): CB 34.185 34.185 32.185 2.000 RESID 2 (V): H 8.041 8.041 7.987 0.054 RESID 3 (Q): N 123.080 123.080 122.218 0.862 RESID 3 (Q): HA 4.660 4.660 4.749 -0.089 RESID 3 (Q): CA 54.109 54.109 53.007 1.103 RESID 3 (Q): CB 33.338 33.338 32.743 0.595 RESID 3 (Q): H 8.126 8.126 9.035 -0.909 RESID 4 (C): N 115.260 115.260 117.200 -1.940 RESID 4 (C): HA 5.676 5.676 5.165 0.511 RESID 4 (C): C 171.720 171.720 172.907 -1.187 RESID 4 (C): CA 53.402 53.402 56.908 -3.506 RESID 4 (C): CB 45.525 45.525 31.022 14.503 RESID 4 (C): H 8.909 8.909 8.447 0.462 RESID 5 (E): N 117.764 117.764 120.932 -3.168 RESID 5 (E): HA 4.479 4.479 4.800 -0.321 RESID 5 (E): C 174.088 174.088 174.174 -0.086 RESID 5 (E): CA 54.838 54.838 54.311 0.527 RESID 5 (E): CB 34.155 34.155 34.179 -0.024 RESID 5 (E): H 8.580 8.580 8.892 -0.312 RESID 6 (V): N 120.471 120.471 115.046 5.425 RESID 6 (V): HA 4.427 4.427 4.275 0.152 RESID 6 (V): C 174.211 174.211 174.019 0.192 RESID 6 (V): CA 61.540 61.540 60.453 1.087 RESID 6 (V): CB 32.618 32.618 33.471 -0.853 RESID 6 (V): H 8.588 8.588 8.173 0.415 RESID 7 (E): N 125.816 125.816 124.973 0.843 RESID 7 (E): HA 4.548 4.548 4.074 0.474 RESID 7 (E): C 174.194 174.194 174.415 -0.221 RESID 7 (E): CA 54.524 54.524 53.885 0.639 RESID 7 (E): CB 33.291 33.291 34.420 -1.129 RESID 7 (E): H 8.820 8.820 8.394 0.426 RESID 8 (A): N 122.882 122.882 122.871 0.011 RESID 8 (A): HA 5.238 5.238 4.645 0.593 RESID 8 (A): C 175.557 175.557 175.581 -0.024 RESID 8 (A): CA 49.950 49.950 50.940 -0.990 RESID 8 (A): CB 22.730 22.730 21.217 1.513 RESID 8 (A): H 8.410 8.410 8.485 -0.075 RESID 9 (A): N 124.110 124.110 128.100 -3.990 RESID 9 (A): HA 4.691 4.691 4.754 -0.063 RESID 9 (A): C 176.300 176.300 175.783 0.517 RESID 9 (A): CA 50.825 50.825 50.572 0.253 RESID 9 (A): CB 21.240 21.240 20.111 1.129 RESID 9 (A): H 8.407 8.407 9.135 -0.728 RESID 10 (V): N 126.780 126.780 125.268 1.512 RESID 10 (V): HA 4.379 4.379 4.024 0.355 RESID 10 (V): C 175.717 175.717 175.507 0.210 RESID 10 (V): CA 61.580 61.580 62.679 -1.099 RESID 10 (V): CB 32.209 32.209 32.584 -0.375 RESID 10 (V): H 8.860 8.860 7.979 0.881 RESID 11 (S): N 120.868 120.868 121.250 -0.382 RESID 11 (S): HA 4.448 4.448 4.684 -0.236 RESID 11 (S): C 175.498 175.498 174.542 0.956 RESID 11 (S): CA 57.590 57.590 55.939 1.651 RESID 11 (S): CB 64.000 64.000 65.629 -1.629 RESID 11 (S): H 8.478 8.478 8.961 -0.483 RESID 12 (G): N 116.896 116.896 108.368 8.528 RESID 12 (G): C 174.994 174.994 174.717 0.277 RESID 12 (G): CA 47.515 47.515 45.574 1.941 RESID 12 (G): H 9.120 9.120 8.476 0.644 RESID 13 (G): N 108.984 108.984 112.747 -3.763 RESID 13 (G): C 174.440 174.440 173.402 1.038 RESID 13 (G): CA 45.383 45.383 44.861 0.522 RESID 13 (G): H 8.816 8.816 8.135 0.681 RESID 14 (H): N 118.737 118.737 118.444 0.293 RESID 14 (H): HA 5.458 5.458 5.372 0.086 RESID 14 (H): C 172.243 172.243 173.170 -0.927 RESID 14 (H): CA 54.905 54.905 55.554 -0.649 RESID 14 (H): CB 32.311 32.311 34.341 -2.030 RESID 14 (H): H 8.084 8.084 7.091 0.993 RESID 15 (V): N 120.204 120.204 121.496 -1.292 RESID 15 (V): HA 4.932 4.932 4.615 0.317 RESID 15 (V): C 172.314 172.314 173.957 -1.643 RESID 15 (V): CA 58.540 58.540 60.561 -2.021 RESID 15 (V): CB 34.285 34.285 35.285 -1.000 RESID 15 (V): H 9.369 9.369 9.321 0.048 RESID 16 (T): N 123.685 123.685 126.376 -2.691 RESID 16 (T): HA 5.220 5.220 4.713 0.507 RESID 16 (T): C 174.478 174.478 173.059 1.419 RESID 16 (T): CA 61.481 61.481 62.627 -1.146 RESID 16 (T): CB 70.017 70.017 68.854 1.163 RESID 16 (T): H 8.604 8.604 9.112 -0.508 RESID 17 (L): N 128.958 128.958 129.295 -0.337 RESID 17 (L): HA 5.407 5.407 4.498 0.909 RESID 17 (L): C 174.481 174.481 174.273 0.208 RESID 17 (L): CA 53.999 53.999 54.002 -0.003 RESID 17 (L): CB 44.108 44.108 44.875 -0.767 RESID 17 (L): H 9.627 9.627 9.325 0.302 RESID 18 (Q): N 115.227 115.227 120.125 -4.898 RESID 18 (Q): HA 4.465 4.465 5.343 -0.878 RESID 18 (Q): C 174.042 174.042 174.678 -0.636 RESID 18 (Q): CA 53.725 53.725 54.003 -0.278 RESID 18 (Q): CB 31.767 31.767 32.805 -1.038 RESID 18 (Q): H 8.243 8.243 8.876 -0.633 RESID 19 (G): N 107.795 107.795 109.604 -1.809 RESID 19 (G): C 172.005 172.005 172.459 -0.454 RESID 19 (G): CA 44.485 44.485 43.855 0.630 RESID 19 (G): H 9.100 9.100 9.015 0.085 RESID 20 (V): N 120.951 120.951 127.447 -6.496 RESID 20 (V): HA 4.634 4.634 4.084 0.550 RESID 20 (V): C 175.670 175.670 175.243 0.427 RESID 20 (V): CA 61.380 61.380 62.603 -1.223 RESID 20 (V): CB 33.990 33.990 32.520 1.470 RESID 20 (V): H 8.859 8.859 8.554 0.305 RESID 21 (I): N 129.511 129.511 130.875 -1.364 RESID 21 (I): HA 4.443 4.443 4.471 -0.028 RESID 21 (I): C 174.567 174.567 175.565 -0.998 RESID 21 (I): CA 59.883 59.883 60.327 -0.444 RESID 21 (I): CB 41.152 41.152 38.588 2.564 RESID 21 (I): H 9.304 9.304 9.188 0.116 RESID 22 (T): N 120.311 120.311 125.558 -5.247 RESID 22 (T): HA 4.479 4.479 4.875 -0.396 RESID 22 (T): C 172.996 172.996 173.394 -0.398 RESID 22 (T): CA 61.647 61.647 62.629 -0.982 RESID 22 (T): CB 70.230 70.230 69.623 0.607 RESID 22 (T): H 8.063 8.063 8.529 -0.466 RESID 23 (A): N 104.959 104.959 129.286 -24.327 RESID 23 (A): HA 5.056 5.056 4.830 0.226 RESID 23 (A): C 177.722 177.722 177.024 0.698 RESID 23 (A): CA 49.963 49.963 50.309 -0.346 RESID 23 (A): CB 22.915 22.915 21.271 1.644 RESID 23 (A): H 9.764 9.764 8.688 1.076 RESID 24 (V): N 113.370 113.370 122.899 -9.529 RESID 24 (V): HA 4.083 4.083 3.962 0.121 RESID 24 (V): C 174.539 174.539 175.317 -0.778 RESID 24 (V): CA 62.339 62.339 64.171 -1.832 RESID 24 (V): CB 31.933 31.933 31.801 0.132 RESID 24 (V): H 8.239 8.239 8.744 -0.505 RESID 25 (R): N 116.002 116.002 119.062 -3.060 RESID 25 (R): HA 4.740 4.740 4.583 0.157 RESID 25 (R): C 172.797 172.797 174.439 -1.642 RESID 25 (R): CA 53.284 53.284 53.902 -0.618 RESID 25 (R): CB 33.542 33.542 32.981 0.561 RESID 25 (R): H 7.308 7.308 7.724 -0.416 RESID 26 (D): N 118.075 118.075 121.468 -3.393 RESID 26 (D): HA 4.665 4.665 5.037 -0.372 RESID 26 (D): C 177.721 177.721 175.971 1.750 RESID 26 (D): CA 53.911 53.911 53.537 0.374 RESID 26 (D): CB 41.143 41.143 41.934 -0.791 RESID 26 (D): H 8.301 8.301 8.299 0.002 RESID 27 (G): N 106.966 106.966 109.083 -2.117 RESID 27 (G): C 170.472 170.472 172.118 -1.646 RESID 27 (G): CA 46.213 46.213 45.196 1.017 RESID 27 (G): H 8.276 8.276 8.957 -0.681 RESID 28 (A): N 122.805 122.805 123.476 -0.671 RESID 28 (A): HA 4.898 4.898 4.941 -0.043 RESID 28 (A): C 176.720 176.720 175.778 0.942 RESID 28 (A): CA 50.756 50.756 50.894 -0.138 RESID 28 (A): CB 21.482 21.482 21.519 -0.037 RESID 28 (A): H 8.065 8.065 8.160 -0.095 RESID 29 (G): N 106.538 106.538 107.939 -1.401 RESID 29 (G): C 172.866 172.866 170.966 1.900 RESID 29 (G): CA 45.538 45.538 42.529 3.009 RESID 29 (G): H 7.654 7.654 8.790 -1.136 RESID 30 (S): N 116.216 116.216 113.088 3.128 RESID 30 (S): HA 5.564 5.564 4.609 0.955 RESID 30 (S): C 172.216 172.216 172.648 -0.432 RESID 30 (S): CA 57.505 57.505 56.536 0.969 RESID 30 (S): CB 66.321 66.321 65.769 0.552 RESID 30 (S): H 9.185 9.185 7.654 1.531 RESID 31 (Y): N 118.467 118.467 117.202 1.265 RESID 31 (Y): HA 6.035 6.035 5.050 0.985 RESID 31 (Y): C 174.138 174.138 173.858 0.280 RESID 31 (Y): CA 55.806 55.806 56.389 -0.583 RESID 31 (Y): CB 43.091 43.091 41.393 1.698 RESID 31 (Y): H 9.215 9.215 8.655 0.560 RESID 32 (K): N 121.086 121.086 120.072 1.014 RESID 32 (K): HA 4.772 4.772 4.976 -0.204 RESID 32 (K): C 173.750 173.750 174.262 -0.512 RESID 32 (K): CA 56.495 56.495 55.259 1.236 RESID 32 (K): CB 35.800 35.800 34.644 1.156 RESID 32 (K): H 8.904 8.904 9.341 -0.437 RESID 33 (L): N 128.296 128.296 126.995 1.301 RESID 33 (L): HA 5.329 5.329 4.989 0.340 RESID 33 (L): C 173.389 173.389 174.191 -0.802 RESID 33 (L): CA 53.547 53.547 52.889 0.658 RESID 33 (L): CB 45.460 45.460 44.658 0.802 RESID 33 (L): H 9.663 9.663 9.024 0.639 RESID 34 (A): N 129.791 129.791 129.934 -0.143 RESID 34 (A): HA 5.419 5.419 4.997 0.422 RESID 34 (A): C 176.313 176.313 175.223 1.090 RESID 34 (A): CA 50.605 50.605 50.082 0.523 RESID 34 (A): CB 21.237 21.237 22.567 -1.330 RESID 34 (A): H 9.044 9.044 9.258 -0.214 RESID 35 (V): N 124.532 124.532 122.036 2.496 RESID 35 (V): HA 4.844 4.844 4.588 0.256 RESID 35 (V): C 173.511 173.511 174.334 -0.823 RESID 35 (V): CA 61.113 61.113 60.863 0.250 RESID 35 (V): CB 35.152 35.152 34.933 0.219 RESID 35 (V): H 9.332 9.332 8.277 1.055 RESID 36 (D): N 127.077 127.077 127.026 0.051 RESID 36 (D): HA 5.560 5.560 5.267 0.293 RESID 36 (D): C 174.146 174.146 174.337 -0.191 RESID 36 (D): CA 53.219 53.219 53.081 0.138 RESID 36 (D): CB 44.387 44.387 43.536 0.851 RESID 36 (D): H 9.169 9.169 9.176 -0.007 RESID 37 (K): N 122.568 122.568 127.216 -4.648 RESID 37 (K): HA 4.673 4.673 5.487 -0.814 RESID 37 (K): C 173.710 173.710 174.068 -0.358 RESID 37 (K): CA 54.410 54.410 54.679 -0.269 RESID 37 (K): CB 34.907 34.907 36.176 -1.269 RESID 37 (K): H 8.665 8.665 8.748 -0.083 RESID 38 (A): N 130.221 130.221 128.794 1.427 RESID 38 (A): HA 4.983 4.983 5.361 -0.378 RESID 38 (A): C 176.141 176.141 175.080 1.061 RESID 38 (A): CA 51.093 51.093 51.223 -0.130 RESID 38 (A): CB 21.778 21.778 22.093 -0.315 RESID 38 (A): H 8.798 8.798 9.083 -0.285 RESID 39 (G): N 109.328 109.328 109.495 -0.167 RESID 39 (G): C 174.208 174.208 174.119 0.089 RESID 39 (G): CA 44.645 44.645 44.893 -0.248 RESID 39 (G): H 7.851 7.851 8.582 -0.731 RESID 40 (A): N 125.088 125.088 122.136 2.952 RESID 40 (A): HA 4.051 4.051 4.210 -0.159 RESID 40 (A): C 178.917 178.917 178.821 0.096 RESID 40 (A): CA 54.841 54.841 54.381 0.460 RESID 40 (A): CB 18.293 18.293 18.547 -0.254 RESID 40 (A): H 8.766 8.766 8.396 0.370 RESID 41 (A): N 117.569 117.569 120.208 -2.639 RESID 41 (A): HA 4.419 4.419 4.367 0.052 RESID 41 (A): C 177.136 177.136 177.885 -0.749 RESID 41 (A): CA 51.929 51.929 51.501 0.428 RESID 41 (A): CB 18.774 18.774 18.907 -0.133 RESID 41 (A): H 8.300 8.300 8.059 0.241 RESID 42 (G): N 106.796 106.796 107.563 -0.767 RESID 42 (G): C 173.379 173.379 172.571 0.808 RESID 42 (G): CA 44.336 44.336 44.483 -0.148 RESID 42 (G): H 7.577 7.577 7.762 -0.185 RESID 43 (T): N 116.541 116.541 113.952 2.589 RESID 43 (T): HA 5.263 5.263 5.332 -0.069 RESID 43 (T): C 174.244 174.244 174.223 0.021 RESID 43 (T): CA 61.137 61.137 60.448 0.689 RESID 43 (T): CB 70.759 70.759 70.788 -0.029 RESID 43 (T): H 8.526 8.526 8.221 0.305 RESID 44 (S): N 120.903 120.903 119.876 1.027 RESID 44 (S): HA 4.759 4.759 4.741 0.018 RESID 44 (S): C 172.241 172.241 173.310 -1.069 RESID 44 (S): CA 57.340 57.340 57.736 -0.396 RESID 44 (S): CB 65.568 65.568 66.020 -0.452 RESID 44 (S): H 8.904 8.904 9.217 -0.313 RESID 45 (R): N 124.546 124.546 124.001 0.545 RESID 45 (R): HA 5.489 5.489 4.773 0.716 RESID 45 (R): C 175.520 175.520 175.499 0.021 RESID 45 (R): CA 55.101 55.101 54.636 0.465 RESID 45 (R): CB 32.760 32.760 30.508 2.252 RESID 45 (R): H 8.579 8.579 8.594 -0.015 RESID 46 (I): N 127.920 127.920 126.450 1.470 RESID 46 (I): HA 4.460 4.460 4.272 0.188 RESID 46 (I): C 174.450 174.450 175.198 -0.748 RESID 46 (I): CA 60.220 60.220 60.228 -0.008 RESID 46 (I): CB 41.290 41.290 40.228 1.062 RESID 46 (I): H 9.344 9.344 9.086 0.258 RESID 47 (K): N 126.061 126.061 126.309 -0.248 RESID 47 (K): HA 5.514 5.514 4.614 0.900 RESID 47 (K): C 175.790 175.790 174.929 0.861 RESID 47 (K): CA 54.870 54.870 55.629 -0.759 RESID 47 (K): CB 35.386 35.386 34.272 1.114 RESID 47 (K): H 8.734 8.734 8.577 0.157 RESID 48 (Q): N 122.633 122.633 124.857 -2.224 RESID 48 (Q): HA 4.669 4.669 4.653 0.016 RESID 48 (Q): C 173.659 173.659 173.702 -0.043 RESID 48 (Q): CA 54.895 54.895 54.946 -0.051 RESID 48 (Q): CB 33.072 33.072 32.413 0.659 RESID 48 (Q): H 9.228 9.228 9.090 0.138 RESID 49 (A): N 125.634 125.634 125.813 -0.179 RESID 49 (A): HA 4.544 4.544 5.285 -0.741 RESID 49 (A): C 175.881 175.881 176.216 -0.335 RESID 49 (A): CA 50.993 50.993 51.134 -0.141 RESID 49 (A): CB 22.620 22.620 21.721 0.898 RESID 49 (A): H 8.557 8.557 8.484 0.073 RESID 50 (G): N 105.483 105.483 108.527 -3.044 RESID 50 (G): C 170.217 170.217 171.588 -1.371 RESID 50 (G): CA 45.670 45.670 46.121 -0.451 RESID 50 (G): H 6.865 6.865 8.433 -1.568 RESID 51 (A): N 122.908 122.908 121.945 0.963 RESID 51 (A): HA 5.265 5.265 4.887 0.378 RESID 51 (A): C 176.793 176.793 175.163 1.630 RESID 51 (A): CA 50.736 50.736 50.663 0.074 RESID 51 (A): CB 21.840 21.840 21.802 0.038 RESID 51 (A): H 8.522 8.522 8.099 0.423 RESID 52 (F): N 115.156 115.156 119.684 -4.528 RESID 52 (F): HA 5.106 5.106 4.882 0.224 RESID 52 (F): C 172.832 172.832 173.431 -0.599 RESID 52 (F): CA 56.890 56.890 57.021 -0.131 RESID 52 (F): CB 42.428 42.428 43.149 -0.721 RESID 52 (F): H 8.191 8.191 9.018 -0.827 RESID 53 (T): N 116.180 116.180 115.268 0.912 RESID 53 (T): HA 4.631 4.631 4.510 0.121 RESID 53 (T): C 172.769 172.769 173.250 -0.481 RESID 53 (T): CA 61.610 61.610 60.854 0.756 RESID 53 (T): CB 70.736 70.736 68.487 2.249 RESID 53 (T): H 8.650 8.650 6.750 1.900 RESID 54 (A): N 127.969 127.969 129.189 -1.220 RESID 54 (A): HA 4.748 4.748 4.735 0.013 RESID 54 (A): C 176.369 176.369 174.899 1.470 RESID 54 (A): CA 51.397 51.397 50.480 0.917 RESID 54 (A): CB 22.010 22.010 22.212 -0.202 RESID 54 (A): H 9.353 9.353 8.494 0.859 RESID 55 (I): N 123.326 123.326 120.849 2.477 RESID 55 (I): HA 4.391 4.391 4.345 0.046 RESID 55 (I): C 176.079 176.079 175.500 0.579 RESID 55 (I): CA 59.138 59.138 59.814 -0.676 RESID 55 (I): CB 39.451 39.451 41.064 -1.613 RESID 55 (I): H 7.856 7.856 8.544 -0.688 RESID 56 (A): N 130.280 130.280 127.891 2.389 RESID 56 (A): HA 3.493 3.493 4.337 -0.844 RESID 56 (A): C 177.405 177.405 177.705 -0.300 RESID 56 (A): CA 54.156 54.156 52.331 1.825 RESID 56 (A): CB 18.871 18.871 18.810 0.061 RESID 56 (A): H 9.104 9.104 8.435 0.669 RESID 57 (E): N 113.081 113.081 119.126 -6.045 RESID 57 (E): HA 3.614 3.614 3.770 -0.156 RESID 57 (E): C 174.959 174.959 175.000 -0.041 RESID 57 (E): CA 58.080 58.080 57.422 0.658 RESID 57 (E): CB 27.141 27.141 28.191 -1.050 RESID 57 (E): H 9.007 9.007 8.890 0.117 RESID 58 (Q): N 119.796 119.796 117.416 2.380 RESID 58 (Q): HA 4.519 4.519 4.649 -0.130 RESID 58 (Q): C 175.217 175.217 174.503 0.714 RESID 58 (Q): CA 54.379 54.379 53.916 0.463 RESID 58 (Q): CB 30.102 30.102 32.256 -2.154 RESID 58 (Q): H 8.061 8.061 7.715 0.346 RESID 59 (R): N 124.810 124.810 123.999 0.811 RESID 59 (R): HA 4.286 4.286 4.420 -0.134 RESID 59 (R): C 176.396 176.396 175.834 0.562 RESID 59 (R): CA 56.810 56.810 55.667 1.143 RESID 59 (R): CB 30.906 30.906 30.622 0.284 RESID 59 (R): H 8.486 8.486 8.555 -0.069 RESID 60 (V): N 127.238 127.238 126.845 0.393 RESID 60 (V): HA 4.319 4.319 4.411 -0.092 RESID 60 (V): C 174.543 174.543 174.838 -0.295 RESID 60 (V): CA 61.227 61.227 61.000 0.227 RESID 60 (V): CB 34.177 34.177 33.726 0.451 RESID 60 (V): H 9.033 9.033 9.125 -0.092 RESID 61 (T): N 120.913 120.913 123.993 -3.080 RESID 61 (T): HA 5.096 5.096 4.711 0.385 RESID 61 (T): C 174.645 174.645 173.410 1.235 RESID 61 (T): CA 60.686 60.686 62.153 -1.467 RESID 61 (T): CB 69.710 69.710 69.546 0.164 RESID 61 (T): H 8.340 8.340 8.608 -0.268 RESID 62 (V): N 117.650 117.650 126.133 -8.483 RESID 62 (V): HA 4.294 4.294 4.140 0.154 RESID 62 (V): C 174.530 174.530 175.392 -0.862 RESID 62 (V): CA 58.641 58.641 60.402 -1.761 RESID 62 (V): CB 34.263 34.263 34.838 -0.575 RESID 62 (V): H 8.658 8.658 8.961 -0.303 RESID 63 (G): N 107.924 107.924 114.439 -6.515 RESID 63 (G): C 172.475 172.475 173.226 -0.751 RESID 63 (G): CA 43.668 43.668 44.933 -1.265 RESID 63 (G): H 7.857 7.857 8.513 -0.656 RESID 64 (N): N 116.073 116.073 121.305 -5.232 RESID 64 (N): HA 4.530 4.530 5.183 -0.653 RESID 64 (N): C 173.307 173.307 174.784 -1.477 RESID 64 (N): CA 55.380 55.380 52.788 2.592 RESID 64 (N): CB 39.159 39.159 39.208 -0.049 RESID 64 (N): H 8.933 8.933 8.066 0.867 RESID 65 (V): N 126.612 126.612 126.297 0.315 RESID 65 (V): HA 4.238 4.238 4.334 -0.096 RESID 65 (V): C 173.538 173.538 174.454 -0.916 RESID 65 (V): CA 61.970 61.970 60.740 1.230 RESID 65 (V): CB 33.829 33.829 33.875 -0.046 RESID 65 (V): H 8.548 8.548 9.105 -0.557 RESID 66 (V): N 127.886 127.886 128.453 -0.567 RESID 66 (V): HA 4.990 4.990 4.453 0.537 RESID 66 (V): C 175.271 175.271 175.681 -0.410 RESID 66 (V): CA 61.360 61.360 61.634 -0.274 RESID 66 (V): CB 32.923 32.923 32.500 0.423 RESID 66 (V): H 8.364 8.364 8.463 -0.099 RESID 67 (L): N 126.454 126.454 128.048 -1.594 RESID 67 (L): HA 4.955 4.955 4.859 0.096 RESID 67 (L): C 176.547 176.547 176.295 0.252 RESID 67 (L): CA 52.492 52.492 52.391 0.101 RESID 67 (L): CB 46.685 46.685 43.641 3.044 RESID 67 (L): H 9.050 9.050 9.178 -0.128 RESID 68 (D): N 119.799 119.799 119.443 0.356 RESID 68 (D): HA 4.609 4.609 4.631 -0.022 RESID 68 (D): C 176.247 176.247 175.600 0.647 RESID 68 (D): CA 55.492 55.492 53.754 1.738 RESID 68 (D): CB 40.566 40.566 41.579 -1.013 RESID 68 (D): H 8.722 8.722 8.686 0.036 RESID 69 (Y): N 123.398 123.398 125.604 -2.206 RESID 69 (Y): HA 4.651 4.651 4.576 0.075 RESID 69 (Y): C 174.253 174.253 173.895 0.358 RESID 69 (Y): CA 57.767 57.767 58.339 -0.572 RESID 69 (Y): CB 40.067 40.067 38.861 1.206 RESID 69 (Y): H 8.603 8.603 8.140 0.463 RESID 70 (S): N 121.308 121.308 122.327 -1.019 RESID 70 (S): HA 4.059 4.059 4.097 -0.038 RESID 70 (S): C 174.851 174.851 174.493 0.358 RESID 70 (S): CA 56.341 56.341 56.246 0.095 RESID 70 (S): CB 64.634 64.634 65.208 -0.574 RESID 70 (S): H 6.749 6.749 8.263 -1.514 RESID 71 (S): N 122.764 122.764 119.023 3.741 RESID 71 (S): HA 4.221 4.221 4.785 -0.564 RESID 71 (S): C 174.098 174.098 175.188 -1.090 RESID 71 (S): CA 60.326 60.326 60.206 0.120 RESID 71 (S): CB 62.814 62.814 63.388 -0.574 RESID 71 (S): H 8.907 8.907 8.271 0.636 RESID 72 (A): N 122.199 122.199 120.680 1.519 RESID 72 (A): HA 4.320 4.320 4.442 -0.122 RESID 72 (A): C 177.749 177.749 177.257 0.492 RESID 72 (A): CA 52.283 52.283 51.562 0.721 RESID 72 (A): CB 18.950 18.950 18.630 0.320 RESID 72 (A): H 7.869 7.869 7.734 0.135 RESID 73 (N): N 116.297 116.297 117.777 -1.480 RESID 73 (N): HA 5.076 5.076 4.508 0.568 RESID 73 (N): C 173.794 173.794 174.784 -0.990 RESID 73 (N): CA 51.612 51.612 53.085 -1.473 RESID 73 (N): CB 40.647 40.647 39.432 1.215 RESID 73 (N): H 7.265 7.265 7.606 -0.341 RESID 74 (R): N 118.937 118.937 122.417 -3.480 RESID 74 (R): HA 4.684 4.684 4.415 0.269 RESID 74 (R): C 174.943 174.943 174.176 0.767 RESID 74 (R): CA 54.523 54.523 54.076 0.447 RESID 74 (R): CB 32.331 32.331 29.230 3.102 RESID 74 (R): H 8.529 8.529 8.120 0.409 RESID 75 (Y): N 122.282 122.282 124.221 -1.939 RESID 75 (Y): HA 5.159 5.159 5.356 -0.197 RESID 75 (Y): C 173.593 173.593 174.302 -0.709 RESID 75 (Y): CA 57.080 57.080 56.632 0.448 RESID 75 (Y): CB 41.202 41.202 40.898 0.304 RESID 75 (Y): H 8.691 8.691 8.091 0.600 RESID 76 (A): N 122.606 122.606 124.908 -2.302 RESID 76 (A): HA 4.788 4.788 4.882 -0.094 RESID 76 (A): C 175.765 175.765 174.852 0.913 RESID 76 (A): CA 50.543 50.543 49.894 0.649 RESID 76 (A): CB 23.070 23.070 22.927 0.143 RESID 76 (A): H 8.688 8.688 9.355 -0.667 RESID 77 (A): N 119.325 119.325 120.938 -1.613 RESID 77 (A): HA 5.488 5.488 5.389 0.099 RESID 77 (A): C 174.473 174.473 175.662 -1.189 RESID 77 (A): CA 51.813 51.813 51.036 0.777 RESID 77 (A): CB 24.137 24.137 22.928 1.209 RESID 77 (A): H 8.584 8.584 8.242 0.342 RESID 78 (R): N 122.822 122.822 118.912 3.910 RESID 78 (R): HA 4.938 4.938 5.564 -0.626 RESID 78 (R): C 173.170 173.170 173.804 -0.634 RESID 78 (R): CA 54.890 54.890 54.672 0.218 RESID 78 (R): CB 34.467 34.467 32.314 2.153 RESID 78 (R): H 8.807 8.807 9.194 -0.387 RESID 79 (L): N 130.548 130.548 127.569 2.979 RESID 79 (L): HA 5.440 5.440 5.229 0.211 RESID 79 (L): C 173.434 173.434 174.636 -1.202 RESID 79 (L): CA 53.186 53.186 53.400 -0.214 RESID 79 (L): CB 45.369 45.369 45.465 -0.096 RESID 79 (L): H 9.055 9.055 8.893 0.162 RESID 80 (D): N 125.928 125.928 128.453 -2.525 RESID 80 (D): HA 5.480 5.480 5.417 0.063 RESID 80 (D): C 175.805 175.805 175.685 0.120 RESID 80 (D): CA 53.794 53.794 54.308 -0.514 RESID 80 (D): CB 44.119 44.119 42.394 1.725 RESID 80 (D): H 9.251 9.251 9.175 0.076 RESID 81 (V): N 123.295 123.295 125.848 -2.553 RESID 81 (V): HA 4.843 4.843 4.468 0.375 RESID 81 (V): C 174.136 174.136 174.777 -0.641 RESID 81 (V): CA 61.438 61.438 61.913 -0.475 RESID 81 (V): CB 35.299 35.299 32.379 2.920 RESID 81 (V): H 8.947 8.947 8.632 0.315 RESID 82 (S): N 122.698 122.698 123.241 -0.543 RESID 82 (S): HA 5.380 5.380 5.423 -0.043 RESID 82 (S): C 173.016 173.016 173.636 -0.620 RESID 82 (S): CA 57.195 57.195 56.810 0.385 RESID 82 (S): CB 64.477 64.477 64.359 0.118 RESID 82 (S): H 9.026 9.026 8.718 0.308 RESID 83 (F): N 127.305 127.305 127.228 0.077 RESID 83 (F): HA 4.781 4.781 4.905 -0.124 RESID 83 (F): C 174.741 174.741 175.398 -0.657 RESID 83 (F): CA 57.376 57.376 57.312 0.064 RESID 83 (F): CB 42.094 42.094 40.624 1.470 RESID 83 (F): H 9.012 9.012 8.825 0.187 RESID 84 (G): N 117.337 117.337 116.537 0.800 RESID 84 (G): C 175.295 175.295 175.159 0.136 RESID 84 (G): CA 47.086 47.086 46.525 0.561 RESID 84 (G): H 8.784 8.784 8.520 0.264 RESID 85 (S): N 120.553 120.553 119.836 0.717 RESID 85 (S): HA 4.383 4.383 4.421 -0.038 RESID 85 (S): C 173.796 173.796 174.912 -1.116 RESID 85 (S): CA 59.095 59.095 58.411 0.684 RESID 85 (S): CB 63.360 63.360 64.017 -0.657 RESID 85 (S): H 8.687 8.687 8.376 0.311 RESID 86 (V): N 121.297 121.297 123.014 -1.717 RESID 86 (V): HA 4.504 4.504 4.289 0.215 RESID 86 (V): C 174.888 174.888 173.844 1.044 RESID 86 (V): CA 61.610 61.610 61.791 -0.181 RESID 86 (V): CB 34.210 34.210 33.245 0.965 RESID 86 (V): H 7.963 7.963 7.426 0.537 RESID 87 (T): N 119.631 119.631 123.925 -4.294 RESID 87 (T): HA 5.551 5.551 5.457 0.094 RESID 87 (T): C 174.271 174.271 173.529 0.742 RESID 87 (T): CA 60.550 60.550 61.243 -0.693 RESID 87 (T): CB 71.350 71.350 69.946 1.404 RESID 87 (T): H 8.302 8.302 8.438 -0.136 RESID 88 (I): N 118.811 118.811 121.497 -2.686 RESID 88 (I): HA 4.858 4.858 4.730 0.128 RESID 88 (I): C 174.300 174.300 173.238 1.062 RESID 88 (I): CA 59.380 59.380 58.999 0.381 RESID 88 (I): CB 43.170 43.170 41.983 1.187 RESID 88 (I): H 8.986 8.986 8.759 0.227 RESID 89 (Q): N 120.806 120.806 119.006 1.800 RESID 89 (Q): HA 5.814 5.814 5.573 0.241 RESID 89 (Q): C 175.021 175.021 174.380 0.641 RESID 89 (Q): CA 54.171 54.171 54.427 -0.256 RESID 89 (Q): CB 34.262 34.262 32.624 1.638 RESID 89 (Q): H 8.481 8.481 8.049 0.432 RESID 90 (C): N 118.531 118.531 118.462 0.069 RESID 90 (C): HA 5.010 5.010 4.901 0.109 RESID 90 (C): C 172.402 172.402 172.965 -0.563 RESID 90 (C): CA 54.874 54.874 56.802 -1.928 RESID 90 (C): CB 50.267 50.267 31.333 18.934 RESID 90 (C): H 9.151 9.151 8.781 0.370 RESID 91 (N): N 116.449 116.449 118.010 -1.561 RESID 91 (N): HA 5.615 5.615 5.691 -0.076 RESID 91 (N): C 174.994 174.994 174.263 0.731 RESID 91 (N): CA 52.484 52.484 51.925 0.559 RESID 91 (N): CB 43.331 43.331 41.339 1.992 RESID 91 (N): H 8.791 8.791 8.171 0.620 RESID 92 (L): N 123.391 123.391 122.545 0.846 RESID 92 (L): HA 4.286 4.286 4.430 -0.144 RESID 92 (L): C 176.188 176.188 176.678 -0.490 RESID 92 (L): CA 54.863 54.863 55.144 -0.281 RESID 92 (L): CB 45.064 45.064 43.360 1.704 RESID 92 (L): H 8.597 8.597 8.522 0.075 RESID 93 (D): N 129.020 129.020 126.722 2.298 RESID 93 (D): HA 5.160 5.160 4.935 0.225 RESID 93 (D): C 175.761 175.761 175.747 0.014 RESID 93 (D): CA 50.948 50.948 50.951 -0.003 RESID 93 (D): CB 41.136 41.136 41.941 -0.805 RESID 93 (D): H 9.146 9.146 8.633 0.513 RESID 94 (P): HA 4.304 4.304 4.647 -0.343 RESID 94 (P): C 178.637 178.637 178.354 0.283 RESID 94 (P): CA 64.830 64.830 64.930 -0.100 RESID 94 (P): CB 32.579 32.579 32.029 0.550 RESID 95 (E): N 116.747 116.747 116.011 0.736 RESID 95 (E): HA 4.223 4.223 4.254 -0.031 RESID 95 (E): C 177.994 177.994 176.934 1.060 RESID 95 (E): CA 57.773 57.773 57.628 0.145 RESID 95 (E): CB 29.084 29.084 28.881 0.203 RESID 95 (E): H 8.358 8.358 8.686 -0.328 RESID 96 (T): N 109.182 109.182 110.901 -1.719 RESID 96 (T): HA 4.169 4.169 4.394 -0.225 RESID 96 (T): C 175.238 175.238 175.481 -0.243 RESID 96 (T): CA 63.038 63.038 63.660 -0.622 RESID 96 (T): CB 69.640 69.640 69.382 0.258 RESID 96 (T): H 7.951 7.951 8.309 -0.358 RESID 97 (V): N 121.118 121.118 125.198 -4.080 RESID 97 (V): HA 3.770 3.770 4.047 -0.277 RESID 97 (V): C 174.851 174.851 174.036 0.815 RESID 97 (V): CA 63.272 63.272 62.651 0.621 RESID 97 (V): CB 30.627 30.627 28.880 1.747 RESID 97 (V): H 7.175 7.175 7.636 -0.461 RESID 98 (K): N 123.245 123.245 125.930 -2.685 RESID 98 (K): HA 4.385 4.385 4.886 -0.501 RESID 98 (K): C 175.612 175.612 176.124 -0.512 RESID 98 (K): CA 55.812 55.812 54.843 0.969 RESID 98 (K): CB 33.804 33.804 32.493 1.311 RESID 98 (K): H 7.712 7.712 8.548 -0.836 RESID 99 (L): N 122.457 122.457 118.404 4.053 RESID 99 (L): HA 4.123 4.123 3.721 0.402 RESID 99 (L): C 177.160 177.160 175.699 1.461 RESID 99 (L): CA 55.309 55.309 57.710 -2.401 RESID 99 (L): CB 42.319 42.319 40.669 1.650 RESID 99 (L): H 8.110 8.110 8.689 -0.579 RESID 100 (E): N 120.800 120.800 115.824 4.976 RESID 100 (E): HA 4.151 4.151 4.751 -0.600 RESID 100 (E): C 176.070 176.070 175.336 0.734 RESID 100 (E): CA 56.740 56.740 54.762 1.978 RESID 100 (E): CB 30.060 30.060 33.362 -3.303 RESID 100 (E): H 8.340 8.340 8.067 0.273 N HA C CA CB H RESID 3 (Q): 0.862 -0.089 ----- 1.103 0.595 -0.909 RESID 4 (C): -1.940 0.511 -1.187 -3.506 14.503 0.462 RESID 5 (E): -3.168 -0.321 -0.086 0.527 -0.024 -0.312 RESID 6 (V): 5.425 0.152 0.192 1.087 -0.853 0.415 RESID 7 (E): 0.843 0.474 -0.221 0.639 -1.129 0.426 RESID 8 (A): 0.011 0.593 -0.024 -0.990 1.513 -0.075 RESID 9 (A): -3.990 -0.063 0.517 0.253 1.129 -0.728 RESID 10 (V): 1.512 0.355 0.210 -1.099 -0.375 0.881 RESID 11 (S): -0.382 -0.236 0.956 1.651 -1.629 -0.483 RESID 12 (G): 8.528 ----- 0.277 1.941 ----- 0.644 RESID 13 (G): -3.763 ----- 1.038 0.522 ----- 0.681 RESID 14 (H): 0.293 0.086 -0.927 -0.649 -2.030 0.993 RESID 15 (V): -1.292 0.317 -1.643 -2.021 -1.000 0.048 RESID 16 (T): -2.691 0.507 1.419 -1.146 1.163 -0.508 RESID 17 (L): -0.337 0.909 0.208 -0.003 -0.767 0.302 RESID 18 (Q): -4.898 -0.878 -0.636 -0.278 -1.038 -0.633 RESID 19 (G): -1.809 ----- -0.454 0.630 ----- 0.085 RESID 20 (V): -6.496 0.550 0.427 -1.223 1.470 0.305 RESID 21 (I): -1.364 -0.028 -0.998 -0.444 2.564 0.116 RESID 22 (T): -5.247 -0.396 -0.398 -0.982 0.607 -0.466 RESID 23 (A): -24.327 0.226 0.698 -0.346 1.644 1.076 RESID 24 (V): -9.529 0.121 -0.778 -1.832 0.132 -0.505 RESID 25 (R): -3.060 0.157 -1.642 -0.618 0.561 -0.416 RESID 26 (D): -3.393 -0.372 1.750 0.374 -0.791 0.002 RESID 27 (G): -2.117 ----- -1.646 1.017 ----- -0.681 RESID 28 (A): -0.671 -0.043 0.942 -0.138 -0.037 -0.095 RESID 29 (G): -1.401 ----- 1.900 3.009 ----- -1.136 RESID 30 (S): 3.128 0.955 -0.432 0.969 0.552 1.531 RESID 31 (Y): 1.265 0.985 0.280 -0.583 1.698 0.560 RESID 32 (K): 1.014 -0.204 -0.512 1.236 1.156 -0.437 RESID 33 (L): 1.301 0.340 -0.802 0.658 0.802 0.639 RESID 34 (A): -0.143 0.422 1.090 0.523 -1.330 -0.214 RESID 35 (V): 2.496 0.256 -0.823 0.250 0.219 1.055 RESID 36 (D): 0.051 0.293 -0.191 0.138 0.851 -0.007 RESID 37 (K): -4.648 -0.814 -0.358 -0.269 -1.269 -0.083 RESID 38 (A): 1.427 -0.378 1.061 -0.130 -0.315 -0.285 RESID 39 (G): -0.167 ----- 0.089 -0.248 ----- -0.731 RESID 40 (A): 2.952 -0.159 0.096 0.460 -0.254 0.370 RESID 41 (A): -2.639 0.052 -0.749 0.428 -0.133 0.241 RESID 42 (G): -0.767 ----- 0.808 -0.148 ----- -0.185 RESID 43 (T): 2.589 -0.069 0.021 0.689 -0.029 0.305 RESID 44 (S): 1.027 0.018 -1.069 -0.396 -0.452 -0.313 RESID 45 (R): 0.545 0.716 0.021 0.465 2.252 -0.015 RESID 46 (I): 1.470 0.188 -0.748 -0.008 1.062 0.258 RESID 47 (K): -0.248 0.900 0.861 -0.759 1.114 0.157 RESID 48 (Q): -2.224 0.016 -0.043 -0.051 0.659 0.138 RESID 49 (A): -0.179 -0.741 -0.335 -0.141 0.898 0.073 RESID 50 (G): -3.044 ----- -1.371 -0.451 ----- -1.568 RESID 51 (A): 0.963 0.378 1.630 0.074 0.038 0.423 RESID 52 (F): -4.528 0.224 -0.599 -0.131 -0.721 -0.827 RESID 53 (T): 0.912 0.121 -0.481 0.756 2.249 1.900 RESID 54 (A): -1.220 0.013 1.470 0.917 -0.202 0.859 RESID 55 (I): 2.477 0.046 0.579 -0.676 -1.613 -0.688 RESID 56 (A): 2.389 -0.844 -0.300 1.825 0.061 0.669 RESID 57 (E): -6.045 -0.156 -0.041 0.658 -1.050 0.117 RESID 58 (Q): 2.380 -0.130 0.714 0.463 -2.154 0.346 RESID 59 (R): 0.811 -0.134 0.562 1.143 0.284 -0.069 RESID 60 (V): 0.393 -0.092 -0.295 0.227 0.451 -0.092 RESID 61 (T): -3.080 0.385 1.235 -1.467 0.164 -0.268 RESID 62 (V): -8.483 0.154 -0.862 -1.761 -0.575 -0.303 RESID 63 (G): -6.515 ----- -0.751 -1.265 ----- -0.656 RESID 64 (N): -5.232 -0.653 -1.477 2.592 -0.049 0.867 RESID 65 (V): 0.315 -0.096 -0.916 1.230 -0.046 -0.557 RESID 66 (V): -0.567 0.537 -0.410 -0.274 0.423 -0.099 RESID 67 (L): -1.594 0.096 0.252 0.101 3.044 -0.128 RESID 68 (D): 0.356 -0.022 0.647 1.738 -1.013 0.036 RESID 69 (Y): -2.206 0.075 0.358 -0.572 1.206 0.463 RESID 70 (S): -1.019 -0.038 0.358 0.095 -0.574 -1.514 RESID 71 (S): 3.741 -0.564 -1.090 0.120 -0.574 0.636 RESID 72 (A): 1.519 -0.122 0.492 0.721 0.320 0.135 RESID 73 (N): -1.480 0.568 -0.990 -1.473 1.215 -0.341 RESID 74 (R): -3.480 0.269 0.767 0.447 3.102 0.409 RESID 75 (Y): -1.939 -0.197 -0.709 0.448 0.304 0.600 RESID 76 (A): -2.302 -0.094 0.913 0.649 0.143 -0.667 RESID 77 (A): -1.613 0.099 -1.189 0.777 1.209 0.342 RESID 78 (R): 3.910 -0.626 -0.634 0.218 2.153 -0.387 RESID 79 (L): 2.979 0.211 -1.202 -0.214 -0.096 0.162 RESID 80 (D): -2.525 0.063 0.120 -0.514 1.725 0.076 RESID 81 (V): -2.553 0.375 -0.641 -0.475 2.920 0.315 RESID 82 (S): -0.543 -0.043 -0.620 0.385 0.118 0.308 RESID 83 (F): 0.077 -0.124 -0.657 0.064 1.470 0.187 RESID 84 (G): 0.800 ----- 0.136 0.561 ----- 0.264 RESID 85 (S): 0.717 -0.038 -1.116 0.684 -0.657 0.311 RESID 86 (V): -1.717 0.215 1.044 -0.181 0.965 0.537 RESID 87 (T): -4.294 0.094 0.742 -0.693 1.404 -0.136 RESID 88 (I): -2.686 0.128 1.062 0.381 1.187 0.227 RESID 89 (Q): 1.800 0.241 0.641 -0.256 1.638 0.432 RESID 90 (C): 0.069 0.109 -0.563 -1.928 18.934 0.370 RESID 91 (N): -1.561 -0.076 0.731 0.559 1.992 0.620 RESID 92 (L): 0.846 -0.144 -0.490 -0.281 1.704 0.075 RESID 93 (D): 2.298 0.225 0.014 -0.003 -0.805 0.513 RESID 94 (P): ----- -0.343 0.283 -0.100 0.550 ----- RESID 95 (E): 0.736 -0.031 1.060 0.145 0.203 -0.328 RESID 96 (T): -1.719 -0.225 -0.243 -0.622 0.258 -0.358 RESID 97 (V): -4.080 -0.277 0.815 0.621 1.747 -0.461 RESID 98 (K): -2.685 -0.501 -0.512 0.969 1.311 -0.836 RESID 99 (L): 4.053 0.402 1.461 -2.401 1.650 -0.579 RESID 100 (E): 4.976 -0.600 0.734 1.978 -3.303 0.273 DATA CS_STAT_INFO N RMS: 3.901 ppm Count: 98 Average Difference: 0.941 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 109 Average Difference: -0.090 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 98 Average Difference: 0.048 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 99 Average Difference: -0.046 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 2.830 ppm Count: 89 Average Difference: -0.769 +/- 2.739 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 98 Average Difference: -0.043 +/- 0.581 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 123.266 -0.186 RESID 2 (V): HA 4.678 4.678 4.301 0.377 RESID 2 (V): C 171.871 171.871 174.846 -2.975 RESID 2 (V): CA 59.500 59.500 60.667 -1.167 RESID 2 (V): CB 34.185 34.185 33.438 0.747 RESID 2 (V): H 8.041 8.041 8.379 -0.338 RESID 3 (Q): N 123.080 123.080 121.494 1.586 RESID 3 (Q): HA 4.660 4.660 4.768 -0.108 RESID 3 (Q): CA 54.109 54.109 53.047 1.062 RESID 3 (Q): CB 33.338 33.338 33.041 0.297 RESID 3 (Q): H 8.126 8.126 8.994 -0.868 RESID 4 (C): N 115.260 115.260 115.936 -0.676 RESID 4 (C): HA 5.676 5.676 5.493 0.183 RESID 4 (C): C 171.720 171.720 173.138 -1.418 RESID 4 (C): CA 53.402 53.402 56.544 -3.142 RESID 4 (C): CB 45.525 45.525 31.447 14.078 RESID 4 (C): H 8.909 8.909 8.391 0.518 RESID 5 (E): N 117.764 117.764 120.712 -2.948 RESID 5 (E): HA 4.479 4.479 4.668 -0.189 RESID 5 (E): C 174.088 174.088 174.166 -0.078 RESID 5 (E): CA 54.838 54.838 54.885 -0.047 RESID 5 (E): CB 34.155 34.155 32.873 1.282 RESID 5 (E): H 8.580 8.580 9.254 -0.674 RESID 6 (V): N 120.471 120.471 116.887 3.584 RESID 6 (V): HA 4.427 4.427 4.323 0.104 RESID 6 (V): C 174.211 174.211 174.462 -0.251 RESID 6 (V): CA 61.540 61.540 60.577 0.963 RESID 6 (V): CB 32.618 32.618 33.771 -1.153 RESID 6 (V): H 8.588 8.588 8.280 0.308 RESID 7 (E): N 125.816 125.816 123.151 2.665 RESID 7 (E): HA 4.548 4.548 4.692 -0.144 RESID 7 (E): C 174.194 174.194 175.016 -0.822 RESID 7 (E): CA 54.524 54.524 54.398 0.126 RESID 7 (E): CB 33.291 33.291 34.036 -0.745 RESID 7 (E): H 8.820 8.820 8.122 0.698 RESID 8 (A): N 122.882 122.882 122.840 0.042 RESID 8 (A): HA 5.238 5.238 4.601 0.637 RESID 8 (A): C 175.557 175.557 175.525 0.032 RESID 8 (A): CA 49.950 49.950 51.212 -1.262 RESID 8 (A): CB 22.730 22.730 21.373 1.357 RESID 8 (A): H 8.410 8.410 8.428 -0.018 RESID 9 (A): N 124.110 124.110 128.481 -4.371 RESID 9 (A): HA 4.691 4.691 4.696 -0.005 RESID 9 (A): C 176.300 176.300 175.647 0.653 RESID 9 (A): CA 50.825 50.825 50.458 0.367 RESID 9 (A): CB 21.240 21.240 20.296 0.944 RESID 9 (A): H 8.407 8.407 9.065 -0.658 RESID 10 (V): N 126.780 126.780 125.880 0.900 RESID 10 (V): HA 4.379 4.379 4.245 0.134 RESID 10 (V): C 175.717 175.717 175.783 -0.066 RESID 10 (V): CA 61.580 61.580 62.949 -1.369 RESID 10 (V): CB 32.209 32.209 32.170 0.039 RESID 10 (V): H 8.860 8.860 8.246 0.614 RESID 11 (S): N 120.868 120.868 123.080 -2.212 RESID 11 (S): HA 4.448 4.448 4.702 -0.254 RESID 11 (S): C 175.498 175.498 174.141 1.357 RESID 11 (S): CA 57.590 57.590 56.789 0.801 RESID 11 (S): CB 64.000 64.000 65.213 -1.213 RESID 11 (S): H 8.478 8.478 8.970 -0.492 RESID 12 (G): N 116.896 116.896 107.523 9.373 RESID 12 (G): C 174.994 174.994 174.677 0.317 RESID 12 (G): CA 47.515 47.515 45.931 1.584 RESID 12 (G): H 9.120 9.120 8.452 0.668 RESID 13 (G): N 108.984 108.984 114.273 -5.289 RESID 13 (G): C 174.440 174.440 173.612 0.828 RESID 13 (G): CA 45.383 45.383 44.933 0.450 RESID 13 (G): H 8.816 8.816 8.469 0.347 RESID 14 (H): N 118.737 118.737 119.003 -0.266 RESID 14 (H): HA 5.458 5.458 5.224 0.234 RESID 14 (H): C 172.243 172.243 172.816 -0.573 RESID 14 (H): CA 54.905 54.905 55.274 -0.369 RESID 14 (H): CB 32.311 32.311 34.002 -1.691 RESID 14 (H): H 8.084 8.084 7.557 0.527 RESID 15 (V): N 120.204 120.204 121.125 -0.921 RESID 15 (V): HA 4.932 4.932 4.649 0.283 RESID 15 (V): C 172.314 172.314 173.875 -1.561 RESID 15 (V): CA 58.540 58.540 60.049 -1.509 RESID 15 (V): CB 34.285 34.285 34.613 -0.328 RESID 15 (V): H 9.369 9.369 9.245 0.124 RESID 16 (T): N 123.685 123.685 125.669 -1.984 RESID 16 (T): HA 5.220 5.220 4.947 0.273 RESID 16 (T): C 174.478 174.478 173.034 1.444 RESID 16 (T): CA 61.481 61.481 62.727 -1.246 RESID 16 (T): CB 70.017 70.017 69.132 0.885 RESID 16 (T): H 8.604 8.604 9.069 -0.465 RESID 17 (L): N 128.958 128.958 129.288 -0.330 RESID 17 (L): HA 5.407 5.407 4.554 0.853 RESID 17 (L): C 174.481 174.481 174.054 0.427 RESID 17 (L): CA 53.999 53.999 53.868 0.131 RESID 17 (L): CB 44.108 44.108 44.677 -0.569 RESID 17 (L): H 9.627 9.627 9.270 0.357 RESID 18 (Q): N 115.227 115.227 120.441 -5.214 RESID 18 (Q): HA 4.465 4.465 4.975 -0.510 RESID 18 (Q): C 174.042 174.042 174.420 -0.378 RESID 18 (Q): CA 53.725 53.725 54.182 -0.457 RESID 18 (Q): CB 31.767 31.767 32.685 -0.918 RESID 18 (Q): H 8.243 8.243 8.289 -0.046 RESID 19 (G): N 107.795 107.795 108.284 -0.489 RESID 19 (G): C 172.005 172.005 172.653 -0.648 RESID 19 (G): CA 44.485 44.485 43.657 0.828 RESID 19 (G): H 9.100 9.100 9.035 0.065 RESID 20 (V): N 120.951 120.951 126.329 -5.378 RESID 20 (V): HA 4.634 4.634 4.123 0.511 RESID 20 (V): C 175.670 175.670 174.847 0.823 RESID 20 (V): CA 61.380 61.380 62.233 -0.852 RESID 20 (V): CB 33.990 33.990 33.039 0.951 RESID 20 (V): H 8.859 8.859 8.161 0.698 RESID 21 (I): N 129.511 129.511 130.322 -0.811 RESID 21 (I): HA 4.443 4.443 4.555 -0.112 RESID 21 (I): C 174.567 174.567 175.382 -0.815 RESID 21 (I): CA 59.883 59.883 59.877 0.006 RESID 21 (I): CB 41.152 41.152 39.414 1.738 RESID 21 (I): H 9.304 9.304 9.195 0.109 RESID 22 (T): N 120.311 120.311 125.649 -5.338 RESID 22 (T): HA 4.479 4.479 4.745 -0.266 RESID 22 (T): C 172.996 172.996 173.384 -0.388 RESID 22 (T): CA 61.647 61.647 62.775 -1.128 RESID 22 (T): CB 70.230 70.230 69.228 1.002 RESID 22 (T): H 8.063 8.063 8.706 -0.643 RESID 23 (A): N 104.959 104.959 129.534 -24.575 RESID 23 (A): HA 5.056 5.056 4.711 0.345 RESID 23 (A): C 177.722 177.722 177.183 0.539 RESID 23 (A): CA 49.963 49.963 50.230 -0.267 RESID 23 (A): CB 22.915 22.915 21.342 1.573 RESID 23 (A): H 9.764 9.764 8.796 0.968 RESID 24 (V): N 113.370 113.370 121.943 -8.573 RESID 24 (V): HA 4.083 4.083 4.023 0.060 RESID 24 (V): C 174.539 174.539 175.279 -0.740 RESID 24 (V): CA 62.339 62.339 63.407 -1.068 RESID 24 (V): CB 31.933 31.933 31.284 0.649 RESID 24 (V): H 8.239 8.239 8.270 -0.031 RESID 25 (R): N 116.002 116.002 118.498 -2.496 RESID 25 (R): HA 4.740 4.740 4.503 0.237 RESID 25 (R): C 172.797 172.797 174.786 -1.989 RESID 25 (R): CA 53.284 53.284 53.874 -0.591 RESID 25 (R): CB 33.542 33.542 32.993 0.548 RESID 25 (R): H 7.308 7.308 7.739 -0.431 RESID 26 (D): N 118.075 118.075 122.898 -4.823 RESID 26 (D): HA 4.665 4.665 4.912 -0.247 RESID 26 (D): C 177.721 177.721 176.270 1.451 RESID 26 (D): CA 53.911 53.911 54.673 -0.762 RESID 26 (D): CB 41.143 41.143 41.235 -0.092 RESID 26 (D): H 8.301 8.301 8.495 -0.194 RESID 27 (G): N 106.966 106.966 110.036 -3.070 RESID 27 (G): C 170.472 170.472 172.053 -1.581 RESID 27 (G): CA 46.213 46.213 45.106 1.107 RESID 27 (G): H 8.276 8.276 8.762 -0.486 RESID 28 (A): N 122.805 122.805 123.266 -0.461 RESID 28 (A): HA 4.898 4.898 5.064 -0.166 RESID 28 (A): C 176.720 176.720 175.486 1.234 RESID 28 (A): CA 50.756 50.756 50.728 0.028 RESID 28 (A): CB 21.482 21.482 21.897 -0.415 RESID 28 (A): H 8.065 8.065 8.150 -0.085 RESID 29 (G): N 106.538 106.538 105.848 0.690 RESID 29 (G): C 172.866 172.866 170.681 2.185 RESID 29 (G): CA 45.538 45.538 43.764 1.774 RESID 29 (G): H 7.654 7.654 8.707 -1.053 RESID 30 (S): N 116.216 116.216 113.395 2.821 RESID 30 (S): HA 5.564 5.564 4.665 0.899 RESID 30 (S): C 172.216 172.216 172.631 -0.415 RESID 30 (S): CA 57.505 57.505 56.465 1.040 RESID 30 (S): CB 66.321 66.321 65.747 0.574 RESID 30 (S): H 9.185 9.185 7.763 1.422 RESID 31 (Y): N 118.467 118.467 117.042 1.425 RESID 31 (Y): HA 6.035 6.035 5.078 0.957 RESID 31 (Y): C 174.138 174.138 174.106 0.032 RESID 31 (Y): CA 55.806 55.806 56.368 -0.562 RESID 31 (Y): CB 43.091 43.091 41.569 1.522 RESID 31 (Y): H 9.215 9.215 8.627 0.588 RESID 32 (K): N 121.086 121.086 120.816 0.270 RESID 32 (K): HA 4.772 4.772 4.790 -0.018 RESID 32 (K): C 173.750 173.750 174.137 -0.387 RESID 32 (K): CA 56.495 56.495 54.885 1.610 RESID 32 (K): CB 35.800 35.800 34.281 1.519 RESID 32 (K): H 8.904 8.904 9.329 -0.425 RESID 33 (L): N 128.296 128.296 127.700 0.596 RESID 33 (L): HA 5.329 5.329 5.104 0.225 RESID 33 (L): C 173.389 173.389 174.850 -1.461 RESID 33 (L): CA 53.547 53.547 53.391 0.156 RESID 33 (L): CB 45.460 45.460 44.266 1.194 RESID 33 (L): H 9.663 9.663 9.101 0.562 RESID 34 (A): N 129.791 129.791 130.089 -0.298 RESID 34 (A): HA 5.419 5.419 4.862 0.557 RESID 34 (A): C 176.313 176.313 175.110 1.203 RESID 34 (A): CA 50.605 50.605 50.368 0.237 RESID 34 (A): CB 21.237 21.237 22.804 -1.567 RESID 34 (A): H 9.044 9.044 9.285 -0.241 RESID 35 (V): N 124.532 124.532 121.057 3.475 RESID 35 (V): HA 4.844 4.844 4.848 -0.003 RESID 35 (V): C 173.511 173.511 174.356 -0.845 RESID 35 (V): CA 61.113 61.113 60.227 0.886 RESID 35 (V): CB 35.152 35.152 35.486 -0.334 RESID 35 (V): H 9.332 9.332 9.038 0.294 RESID 36 (D): N 127.077 127.077 125.155 1.922 RESID 36 (D): HA 5.560 5.560 5.207 0.353 RESID 36 (D): C 174.146 174.146 174.453 -0.307 RESID 36 (D): CA 53.219 53.219 52.807 0.412 RESID 36 (D): CB 44.387 44.387 44.517 -0.129 RESID 36 (D): H 9.169 9.169 9.279 -0.110 RESID 37 (K): N 122.568 122.568 124.824 -2.256 RESID 37 (K): HA 4.673 4.673 5.658 -0.985 RESID 37 (K): C 173.710 173.710 173.877 -0.167 RESID 37 (K): CA 54.410 54.410 54.779 -0.369 RESID 37 (K): CB 34.907 34.907 36.963 -2.056 RESID 37 (K): H 8.665 8.665 8.925 -0.260 RESID 38 (A): N 130.221 130.221 127.955 2.266 RESID 38 (A): HA 4.983 4.983 5.165 -0.182 RESID 38 (A): C 176.141 176.141 175.059 1.082 RESID 38 (A): CA 51.093 51.093 51.413 -0.320 RESID 38 (A): CB 21.778 21.778 22.044 -0.266 RESID 38 (A): H 8.798 8.798 8.870 -0.072 RESID 39 (G): N 109.328 109.328 109.660 -0.332 RESID 39 (G): C 174.208 174.208 173.767 0.441 RESID 39 (G): CA 44.645 44.645 45.036 -0.391 RESID 39 (G): H 7.851 7.851 8.577 -0.726 RESID 40 (A): N 125.088 125.088 122.003 3.085 RESID 40 (A): HA 4.051 4.051 4.210 -0.159 RESID 40 (A): C 178.917 178.917 178.614 0.303 RESID 40 (A): CA 54.841 54.841 54.331 0.510 RESID 40 (A): CB 18.293 18.293 18.549 -0.256 RESID 40 (A): H 8.766 8.766 8.378 0.388 RESID 41 (A): N 117.569 117.569 120.433 -2.864 RESID 41 (A): HA 4.419 4.419 4.470 -0.051 RESID 41 (A): C 177.136 177.136 177.616 -0.480 RESID 41 (A): CA 51.929 51.929 51.249 0.680 RESID 41 (A): CB 18.774 18.774 18.582 0.192 RESID 41 (A): H 8.300 8.300 7.960 0.340 RESID 42 (G): N 106.796 106.796 106.954 -0.158 RESID 42 (G): C 173.379 173.379 172.427 0.952 RESID 42 (G): CA 44.336 44.336 44.338 -0.002 RESID 42 (G): H 7.577 7.577 7.613 -0.036 RESID 43 (T): N 116.541 116.541 113.291 3.250 RESID 43 (T): HA 5.263 5.263 5.192 0.071 RESID 43 (T): C 174.244 174.244 174.070 0.174 RESID 43 (T): CA 61.137 61.137 60.417 0.720 RESID 43 (T): CB 70.759 70.759 70.805 -0.046 RESID 43 (T): H 8.526 8.526 8.207 0.319 RESID 44 (S): N 120.903 120.903 116.638 4.265 RESID 44 (S): HA 4.759 4.759 4.774 -0.015 RESID 44 (S): C 172.241 172.241 172.695 -0.454 RESID 44 (S): CA 57.340 57.340 57.912 -0.572 RESID 44 (S): CB 65.568 65.568 65.918 -0.351 RESID 44 (S): H 8.904 8.904 9.103 -0.199 RESID 45 (R): N 124.546 124.546 122.020 2.526 RESID 45 (R): HA 5.489 5.489 4.852 0.637 RESID 45 (R): C 175.520 175.520 175.791 -0.271 RESID 45 (R): CA 55.101 55.101 54.801 0.300 RESID 45 (R): CB 32.760 32.760 32.377 0.383 RESID 45 (R): H 8.579 8.579 8.487 0.092 RESID 46 (I): N 127.920 127.920 125.526 2.394 RESID 46 (I): HA 4.460 4.460 4.333 0.127 RESID 46 (I): C 174.450 174.450 174.572 -0.122 RESID 46 (I): CA 60.220 60.220 60.289 -0.069 RESID 46 (I): CB 41.290 41.290 41.092 0.198 RESID 46 (I): H 9.344 9.344 9.245 0.099 RESID 47 (K): N 126.061 126.061 127.699 -1.638 RESID 47 (K): HA 5.514 5.514 4.629 0.885 RESID 47 (K): C 175.790 175.790 174.782 1.008 RESID 47 (K): CA 54.870 54.870 55.651 -0.781 RESID 47 (K): CB 35.386 35.386 34.344 1.042 RESID 47 (K): H 8.734 8.734 8.550 0.184 RESID 48 (Q): N 122.633 122.633 123.965 -1.332 RESID 48 (Q): HA 4.669 4.669 4.818 -0.149 RESID 48 (Q): C 173.659 173.659 173.846 -0.187 RESID 48 (Q): CA 54.895 54.895 54.644 0.251 RESID 48 (Q): CB 33.072 33.072 32.608 0.464 RESID 48 (Q): H 9.228 9.228 8.791 0.437 RESID 49 (A): N 125.634 125.634 121.301 4.333 RESID 49 (A): HA 4.544 4.544 4.807 -0.263 RESID 49 (A): C 175.881 175.881 175.558 0.323 RESID 49 (A): CA 50.993 50.993 51.843 -0.850 RESID 49 (A): CB 22.620 22.620 21.471 1.149 RESID 49 (A): H 8.557 8.557 8.389 0.168 RESID 50 (G): N 105.483 105.483 108.170 -2.687 RESID 50 (G): C 170.217 170.217 171.486 -1.269 RESID 50 (G): CA 45.670 45.670 46.236 -0.566 RESID 50 (G): H 6.865 6.865 8.201 -1.336 RESID 51 (A): N 122.908 122.908 121.904 1.004 RESID 51 (A): HA 5.265 5.265 4.869 0.396 RESID 51 (A): C 176.793 176.793 175.208 1.585 RESID 51 (A): CA 50.736 50.736 51.014 -0.278 RESID 51 (A): CB 21.840 21.840 21.460 0.380 RESID 51 (A): H 8.522 8.522 8.106 0.416 RESID 52 (F): N 115.156 115.156 122.014 -6.858 RESID 52 (F): HA 5.106 5.106 5.000 0.106 RESID 52 (F): C 172.832 172.832 173.676 -0.844 RESID 52 (F): CA 56.890 56.890 56.447 0.443 RESID 52 (F): CB 42.428 42.428 43.207 -0.779 RESID 52 (F): H 8.191 8.191 8.847 -0.656 RESID 53 (T): N 116.180 116.180 114.879 1.301 RESID 53 (T): HA 4.631 4.631 4.458 0.173 RESID 53 (T): C 172.769 172.769 173.201 -0.432 RESID 53 (T): CA 61.610 61.610 60.939 0.671 RESID 53 (T): CB 70.736 70.736 68.682 2.054 RESID 53 (T): H 8.650 8.650 6.763 1.887 RESID 54 (A): N 127.969 127.969 127.674 0.295 RESID 54 (A): HA 4.748 4.748 4.762 -0.014 RESID 54 (A): C 176.369 176.369 174.998 1.371 RESID 54 (A): CA 51.397 51.397 50.588 0.809 RESID 54 (A): CB 22.010 22.010 22.060 -0.050 RESID 54 (A): H 9.353 9.353 8.775 0.578 RESID 55 (I): N 123.326 123.326 121.930 1.396 RESID 55 (I): HA 4.391 4.391 4.330 0.061 RESID 55 (I): C 176.079 176.079 175.713 0.366 RESID 55 (I): CA 59.138 59.138 59.352 -0.214 RESID 55 (I): CB 39.451 39.451 40.226 -0.775 RESID 55 (I): H 7.856 7.856 8.644 -0.788 RESID 56 (A): N 130.280 130.280 127.914 2.366 RESID 56 (A): HA 3.493 3.493 4.362 -0.869 RESID 56 (A): C 177.405 177.405 177.683 -0.278 RESID 56 (A): CA 54.156 54.156 52.022 2.134 RESID 56 (A): CB 18.871 18.871 19.024 -0.153 RESID 56 (A): H 9.104 9.104 8.746 0.358 RESID 57 (E): N 113.081 113.081 118.882 -5.801 RESID 57 (E): HA 3.614 3.614 3.762 -0.148 RESID 57 (E): C 174.959 174.959 174.992 -0.033 RESID 57 (E): CA 58.080 58.080 57.514 0.566 RESID 57 (E): CB 27.141 27.141 28.175 -1.034 RESID 57 (E): H 9.007 9.007 8.815 0.192 RESID 58 (Q): N 119.796 119.796 117.531 2.265 RESID 58 (Q): HA 4.519 4.519 4.607 -0.088 RESID 58 (Q): C 175.217 175.217 174.728 0.489 RESID 58 (Q): CA 54.379 54.379 54.136 0.243 RESID 58 (Q): CB 30.102 30.102 31.905 -1.803 RESID 58 (Q): H 8.061 8.061 7.685 0.376 RESID 59 (R): N 124.810 124.810 124.930 -0.120 RESID 59 (R): HA 4.286 4.286 4.463 -0.177 RESID 59 (R): C 176.396 176.396 175.980 0.416 RESID 59 (R): CA 56.810 56.810 55.850 0.960 RESID 59 (R): CB 30.906 30.906 30.512 0.394 RESID 59 (R): H 8.486 8.486 8.628 -0.142 RESID 60 (V): N 127.238 127.238 128.563 -1.325 RESID 60 (V): HA 4.319 4.319 4.371 -0.052 RESID 60 (V): C 174.543 174.543 174.857 -0.314 RESID 60 (V): CA 61.227 61.227 61.233 -0.006 RESID 60 (V): CB 34.177 34.177 34.209 -0.032 RESID 60 (V): H 9.033 9.033 9.071 -0.038 RESID 61 (T): N 120.913 120.913 124.667 -3.754 RESID 61 (T): HA 5.096 5.096 4.679 0.417 RESID 61 (T): C 174.645 174.645 173.649 0.996 RESID 61 (T): CA 60.686 60.686 62.499 -1.813 RESID 61 (T): CB 69.710 69.710 69.361 0.349 RESID 61 (T): H 8.340 8.340 8.668 -0.328 RESID 62 (V): N 117.650 117.650 126.639 -8.989 RESID 62 (V): HA 4.294 4.294 4.143 0.151 RESID 62 (V): C 174.530 174.530 175.127 -0.597 RESID 62 (V): CA 58.641 58.641 60.872 -2.231 RESID 62 (V): CB 34.263 34.263 34.712 -0.449 RESID 62 (V): H 8.658 8.658 9.069 -0.411 RESID 63 (G): N 107.924 107.924 113.426 -5.502 RESID 63 (G): C 172.475 172.475 173.411 -0.936 RESID 63 (G): CA 43.668 43.668 44.812 -1.145 RESID 63 (G): H 7.857 7.857 8.452 -0.595 RESID 64 (N): N 116.073 116.073 119.225 -3.152 RESID 64 (N): HA 4.530 4.530 4.631 -0.101 RESID 64 (N): C 173.307 173.307 174.826 -1.519 RESID 64 (N): CA 55.380 55.380 53.022 2.358 RESID 64 (N): CB 39.159 39.159 38.079 1.080 RESID 64 (N): H 8.933 8.933 7.994 0.939 RESID 65 (V): N 126.612 126.612 122.854 3.758 RESID 65 (V): HA 4.238 4.238 4.567 -0.329 RESID 65 (V): C 173.538 173.538 173.246 0.292 RESID 65 (V): CA 61.970 61.970 60.047 1.923 RESID 65 (V): CB 33.829 33.829 35.524 -1.695 RESID 65 (V): H 8.548 8.548 8.724 -0.176 RESID 66 (V): N 127.886 127.886 126.460 1.426 RESID 66 (V): HA 4.990 4.990 4.563 0.427 RESID 66 (V): C 175.271 175.271 175.436 -0.165 RESID 66 (V): CA 61.360 61.360 61.296 0.064 RESID 66 (V): CB 32.923 32.923 33.669 -0.746 RESID 66 (V): H 8.364 8.364 8.345 0.019 RESID 67 (L): N 126.454 126.454 128.263 -1.809 RESID 67 (L): HA 4.955 4.955 4.743 0.212 RESID 67 (L): C 176.547 176.547 175.864 0.683 RESID 67 (L): CA 52.492 52.492 52.337 0.155 RESID 67 (L): CB 46.685 46.685 43.602 3.083 RESID 67 (L): H 9.050 9.050 9.196 -0.146 RESID 68 (D): N 119.799 119.799 118.906 0.893 RESID 68 (D): HA 4.609 4.609 4.436 0.173 RESID 68 (D): C 176.247 176.247 175.589 0.658 RESID 68 (D): CA 55.492 55.492 53.578 1.914 RESID 68 (D): CB 40.566 40.566 41.701 -1.135 RESID 68 (D): H 8.722 8.722 8.642 0.080 RESID 69 (Y): N 123.398 123.398 124.369 -0.971 RESID 69 (Y): HA 4.651 4.651 4.538 0.113 RESID 69 (Y): C 174.253 174.253 174.103 0.150 RESID 69 (Y): CA 57.767 57.767 58.246 -0.479 RESID 69 (Y): CB 40.067 40.067 38.776 1.290 RESID 69 (Y): H 8.603 8.603 7.836 0.767 RESID 70 (S): N 121.308 121.308 124.129 -2.821 RESID 70 (S): HA 4.059 4.059 4.289 -0.230 RESID 70 (S): C 174.851 174.851 174.635 0.216 RESID 70 (S): CA 56.341 56.341 56.904 -0.563 RESID 70 (S): CB 64.634 64.634 65.557 -0.923 RESID 70 (S): H 6.749 6.749 8.427 -1.678 RESID 71 (S): N 122.764 122.764 119.931 2.833 RESID 71 (S): HA 4.221 4.221 4.222 -0.001 RESID 71 (S): C 174.098 174.098 175.698 -1.600 RESID 71 (S): CA 60.326 60.326 60.740 -0.414 RESID 71 (S): CB 62.814 62.814 62.689 0.125 RESID 71 (S): H 8.907 8.907 8.455 0.452 RESID 72 (A): N 122.199 122.199 120.883 1.316 RESID 72 (A): HA 4.320 4.320 4.377 -0.057 RESID 72 (A): C 177.749 177.749 177.056 0.693 RESID 72 (A): CA 52.283 52.283 51.269 1.014 RESID 72 (A): CB 18.950 18.950 18.260 0.690 RESID 72 (A): H 7.869 7.869 7.986 -0.117 RESID 73 (N): N 116.297 116.297 117.748 -1.451 RESID 73 (N): HA 5.076 5.076 4.416 0.660 RESID 73 (N): C 173.794 173.794 174.485 -0.691 RESID 73 (N): CA 51.612 51.612 53.140 -1.528 RESID 73 (N): CB 40.647 40.647 39.608 1.039 RESID 73 (N): H 7.265 7.265 7.528 -0.263 RESID 74 (R): N 118.937 118.937 124.461 -5.524 RESID 74 (R): HA 4.684 4.684 4.426 0.258 RESID 74 (R): C 174.943 174.943 174.056 0.887 RESID 74 (R): CA 54.523 54.523 54.366 0.157 RESID 74 (R): CB 32.331 32.331 29.909 2.422 RESID 74 (R): H 8.529 8.529 8.559 -0.030 RESID 75 (Y): N 122.282 122.282 126.141 -3.859 RESID 75 (Y): HA 5.159 5.159 5.473 -0.314 RESID 75 (Y): C 173.593 173.593 174.290 -0.697 RESID 75 (Y): CA 57.080 57.080 56.432 0.648 RESID 75 (Y): CB 41.202 41.202 40.573 0.629 RESID 75 (Y): H 8.691 8.691 8.044 0.647 RESID 76 (A): N 122.606 122.606 124.676 -2.070 RESID 76 (A): HA 4.788 4.788 4.880 -0.092 RESID 76 (A): C 175.765 175.765 174.798 0.967 RESID 76 (A): CA 50.543 50.543 50.008 0.535 RESID 76 (A): CB 23.070 23.070 22.989 0.081 RESID 76 (A): H 8.688 8.688 9.261 -0.573 RESID 77 (A): N 119.325 119.325 120.787 -1.462 RESID 77 (A): HA 5.488 5.488 5.459 0.029 RESID 77 (A): C 174.473 174.473 175.401 -0.928 RESID 77 (A): CA 51.813 51.813 51.115 0.698 RESID 77 (A): CB 24.137 24.137 22.985 1.152 RESID 77 (A): H 8.584 8.584 8.250 0.334 RESID 78 (R): N 122.822 122.822 118.837 3.985 RESID 78 (R): HA 4.938 4.938 5.456 -0.518 RESID 78 (R): C 173.170 173.170 173.963 -0.793 RESID 78 (R): CA 54.890 54.890 55.408 -0.518 RESID 78 (R): CB 34.467 34.467 32.692 1.775 RESID 78 (R): H 8.807 8.807 9.177 -0.370 RESID 79 (L): N 130.548 130.548 126.128 4.420 RESID 79 (L): HA 5.440 5.440 5.298 0.142 RESID 79 (L): C 173.434 173.434 174.455 -1.021 RESID 79 (L): CA 53.186 53.186 53.353 -0.167 RESID 79 (L): CB 45.369 45.369 45.959 -0.590 RESID 79 (L): H 9.055 9.055 8.917 0.138 RESID 80 (D): N 125.928 125.928 127.309 -1.381 RESID 80 (D): HA 5.480 5.480 5.442 0.038 RESID 80 (D): C 175.805 175.805 175.020 0.785 RESID 80 (D): CA 53.794 53.794 52.592 1.202 RESID 80 (D): CB 44.119 44.119 43.546 0.573 RESID 80 (D): H 9.251 9.251 9.191 0.060 RESID 81 (V): N 123.295 123.295 127.529 -4.234 RESID 81 (V): HA 4.843 4.843 4.433 0.410 RESID 81 (V): C 174.136 174.136 174.545 -0.409 RESID 81 (V): CA 61.438 61.438 61.724 -0.286 RESID 81 (V): CB 35.299 35.299 32.535 2.764 RESID 81 (V): H 8.947 8.947 8.829 0.118 RESID 82 (S): N 122.698 122.698 123.337 -0.639 RESID 82 (S): HA 5.380 5.380 5.496 -0.116 RESID 82 (S): C 173.016 173.016 173.536 -0.520 RESID 82 (S): CA 57.195 57.195 56.774 0.421 RESID 82 (S): CB 64.477 64.477 64.380 0.097 RESID 82 (S): H 9.026 9.026 8.674 0.352 RESID 83 (F): N 127.305 127.305 126.729 0.576 RESID 83 (F): HA 4.781 4.781 4.802 -0.021 RESID 83 (F): C 174.741 174.741 175.047 -0.306 RESID 83 (F): CA 57.376 57.376 58.316 -0.940 RESID 83 (F): CB 42.094 42.094 41.448 0.646 RESID 83 (F): H 9.012 9.012 8.805 0.207 RESID 84 (G): N 117.337 117.337 116.420 0.917 RESID 84 (G): C 175.295 175.295 175.034 0.261 RESID 84 (G): CA 47.086 47.086 46.527 0.559 RESID 84 (G): H 8.784 8.784 8.410 0.374 RESID 85 (S): N 120.553 120.553 119.553 1.000 RESID 85 (S): HA 4.383 4.383 4.532 -0.149 RESID 85 (S): C 173.796 173.796 174.764 -0.968 RESID 85 (S): CA 59.095 59.095 58.288 0.807 RESID 85 (S): CB 63.360 63.360 64.522 -1.162 RESID 85 (S): H 8.687 8.687 8.414 0.273 RESID 86 (V): N 121.297 121.297 123.701 -2.404 RESID 86 (V): HA 4.504 4.504 4.305 0.199 RESID 86 (V): C 174.888 174.888 173.811 1.077 RESID 86 (V): CA 61.610 61.610 61.981 -0.371 RESID 86 (V): CB 34.210 34.210 33.198 1.012 RESID 86 (V): H 7.963 7.963 7.768 0.195 RESID 87 (T): N 119.631 119.631 123.773 -4.142 RESID 87 (T): HA 5.551 5.551 5.464 0.087 RESID 87 (T): C 174.271 174.271 173.648 0.623 RESID 87 (T): CA 60.550 60.550 61.782 -1.232 RESID 87 (T): CB 71.350 71.350 69.855 1.496 RESID 87 (T): H 8.302 8.302 8.447 -0.145 RESID 88 (I): N 118.811 118.811 121.681 -2.870 RESID 88 (I): HA 4.858 4.858 4.766 0.092 RESID 88 (I): C 174.300 174.300 172.850 1.450 RESID 88 (I): CA 59.380 59.380 59.448 -0.068 RESID 88 (I): CB 43.170 43.170 41.640 1.530 RESID 88 (I): H 8.986 8.986 8.847 0.139 RESID 89 (Q): N 120.806 120.806 120.890 -0.084 RESID 89 (Q): HA 5.814 5.814 5.682 0.132 RESID 89 (Q): C 175.021 175.021 174.709 0.312 RESID 89 (Q): CA 54.171 54.171 54.765 -0.594 RESID 89 (Q): CB 34.262 34.262 32.602 1.661 RESID 89 (Q): H 8.481 8.481 8.442 0.039 RESID 90 (C): N 118.531 118.531 120.627 -2.096 RESID 90 (C): HA 5.010 5.010 5.027 -0.017 RESID 90 (C): C 172.402 172.402 172.638 -0.236 RESID 90 (C): CA 54.874 54.874 56.736 -1.862 RESID 90 (C): CB 50.267 50.267 30.912 19.355 RESID 90 (C): H 9.151 9.151 8.894 0.257 RESID 91 (N): N 116.449 116.449 118.460 -2.011 RESID 91 (N): HA 5.615 5.615 5.547 0.068 RESID 91 (N): C 174.994 174.994 173.826 1.168 RESID 91 (N): CA 52.484 52.484 51.991 0.493 RESID 91 (N): CB 43.331 43.331 40.825 2.506 RESID 91 (N): H 8.791 8.791 8.467 0.324 RESID 92 (L): N 123.391 123.391 121.578 1.813 RESID 92 (L): HA 4.286 4.286 4.442 -0.156 RESID 92 (L): C 176.188 176.188 176.161 0.027 RESID 92 (L): CA 54.863 54.863 54.726 0.137 RESID 92 (L): CB 45.064 45.064 43.560 1.504 RESID 92 (L): H 8.597 8.597 8.792 -0.195 RESID 93 (D): N 129.020 129.020 126.227 2.793 RESID 93 (D): HA 5.160 5.160 4.949 0.211 RESID 93 (D): C 175.761 175.761 175.445 0.316 RESID 93 (D): CA 50.948 50.948 50.963 -0.015 RESID 93 (D): CB 41.136 41.136 42.644 -1.508 RESID 93 (D): H 9.146 9.146 8.679 0.467 RESID 94 (P): HA 4.304 4.304 4.761 -0.457 RESID 94 (P): C 178.637 178.637 178.465 0.172 RESID 94 (P): CA 64.830 64.830 64.444 0.386 RESID 94 (P): CB 32.579 32.579 32.241 0.338 RESID 95 (E): N 116.747 116.747 117.625 -0.878 RESID 95 (E): HA 4.223 4.223 4.339 -0.116 RESID 95 (E): C 177.994 177.994 177.716 0.278 RESID 95 (E): CA 57.773 57.773 57.649 0.124 RESID 95 (E): CB 29.084 29.084 29.453 -0.369 RESID 95 (E): H 8.358 8.358 8.628 -0.270 RESID 96 (T): N 109.182 109.182 109.851 -0.669 RESID 96 (T): HA 4.169 4.169 4.506 -0.337 RESID 96 (T): C 175.238 175.238 175.872 -0.634 RESID 96 (T): CA 63.038 63.038 63.212 -0.175 RESID 96 (T): CB 69.640 69.640 69.448 0.192 RESID 96 (T): H 7.951 7.951 7.876 0.075 RESID 97 (V): N 121.118 121.118 120.047 1.071 RESID 97 (V): HA 3.770 3.770 3.832 -0.062 RESID 97 (V): C 174.851 174.851 176.080 -1.229 RESID 97 (V): CA 63.272 63.272 64.304 -1.032 RESID 97 (V): CB 30.627 30.627 31.520 -0.893 RESID 97 (V): H 7.175 7.175 7.322 -0.147 RESID 98 (K): N 123.245 123.245 121.568 1.677 RESID 98 (K): HA 4.385 4.385 4.256 0.129 RESID 98 (K): C 175.612 175.612 176.438 -0.826 RESID 98 (K): CA 55.812 55.812 56.859 -1.047 RESID 98 (K): CB 33.804 33.804 30.552 3.252 RESID 98 (K): H 7.712 7.712 7.946 -0.234 RESID 99 (L): N 122.457 122.457 119.266 3.191 RESID 99 (L): HA 4.123 4.123 3.696 0.427 RESID 99 (L): C 177.160 177.160 177.133 0.027 RESID 99 (L): CA 55.309 55.309 58.712 -3.403 RESID 99 (L): CB 42.319 42.319 40.380 1.939 RESID 99 (L): H 8.110 8.110 9.170 -1.060 RESID 100 (E): N 120.800 120.800 115.778 5.022 RESID 100 (E): HA 4.151 4.151 4.370 -0.219 RESID 100 (E): C 176.070 176.070 175.969 0.101 RESID 100 (E): CA 56.740 56.740 56.327 0.413 RESID 100 (E): CB 30.060 30.060 33.299 -3.239 RESID 100 (E): H 8.340 8.340 8.402 -0.062 N HA C CA CB H RESID 3 (Q): 1.586 -0.108 ----- 1.062 0.297 -0.868 RESID 4 (C): -0.676 0.183 -1.418 -3.142 14.078 0.518 RESID 5 (E): -2.948 -0.189 -0.078 -0.047 1.282 -0.674 RESID 6 (V): 3.584 0.104 -0.251 0.963 -1.153 0.308 RESID 7 (E): 2.665 -0.144 -0.822 0.126 -0.745 0.698 RESID 8 (A): 0.042 0.637 0.032 -1.262 1.357 -0.018 RESID 9 (A): -4.371 -0.005 0.653 0.367 0.944 -0.658 RESID 10 (V): 0.900 0.134 -0.066 -1.369 0.039 0.614 RESID 11 (S): -2.212 -0.254 1.357 0.801 -1.213 -0.492 RESID 12 (G): 9.373 ----- 0.317 1.584 ----- 0.668 RESID 13 (G): -5.289 ----- 0.828 0.450 ----- 0.347 RESID 14 (H): -0.266 0.234 -0.573 -0.369 -1.691 0.527 RESID 15 (V): -0.921 0.283 -1.561 -1.509 -0.328 0.124 RESID 16 (T): -1.984 0.273 1.444 -1.246 0.885 -0.465 RESID 17 (L): -0.330 0.853 0.427 0.131 -0.569 0.357 RESID 18 (Q): -5.214 -0.510 -0.378 -0.457 -0.918 -0.046 RESID 19 (G): -0.489 ----- -0.648 0.828 ----- 0.065 RESID 20 (V): -5.378 0.511 0.823 -0.852 0.951 0.698 RESID 21 (I): -0.811 -0.112 -0.815 0.006 1.738 0.109 RESID 22 (T): -5.338 -0.266 -0.388 -1.128 1.002 -0.643 RESID 23 (A): -24.575 0.345 0.539 -0.267 1.573 0.968 RESID 24 (V): -8.573 0.060 -0.740 -1.068 0.649 -0.031 RESID 25 (R): -2.496 0.237 -1.989 -0.591 0.548 -0.431 RESID 26 (D): -4.823 -0.247 1.451 -0.762 -0.092 -0.194 RESID 27 (G): -3.070 ----- -1.581 1.107 ----- -0.486 RESID 28 (A): -0.461 -0.166 1.234 0.028 -0.415 -0.085 RESID 29 (G): 0.690 ----- 2.185 1.774 ----- -1.053 RESID 30 (S): 2.821 0.899 -0.415 1.040 0.574 1.422 RESID 31 (Y): 1.425 0.957 0.032 -0.562 1.522 0.588 RESID 32 (K): 0.270 -0.018 -0.387 1.610 1.519 -0.425 RESID 33 (L): 0.596 0.225 -1.461 0.156 1.194 0.562 RESID 34 (A): -0.298 0.557 1.203 0.237 -1.567 -0.241 RESID 35 (V): 3.475 -0.003 -0.845 0.886 -0.334 0.294 RESID 36 (D): 1.922 0.353 -0.307 0.412 -0.129 -0.110 RESID 37 (K): -2.256 -0.985 -0.167 -0.369 -2.056 -0.260 RESID 38 (A): 2.266 -0.182 1.082 -0.320 -0.266 -0.072 RESID 39 (G): -0.332 ----- 0.441 -0.391 ----- -0.726 RESID 40 (A): 3.085 -0.159 0.303 0.510 -0.256 0.388 RESID 41 (A): -2.864 -0.051 -0.480 0.680 0.192 0.340 RESID 42 (G): -0.158 ----- 0.952 -0.002 ----- -0.036 RESID 43 (T): 3.250 0.071 0.174 0.720 -0.046 0.319 RESID 44 (S): 4.265 -0.015 -0.454 -0.572 -0.351 -0.199 RESID 45 (R): 2.526 0.637 -0.271 0.300 0.383 0.092 RESID 46 (I): 2.394 0.127 -0.122 -0.069 0.198 0.099 RESID 47 (K): -1.638 0.885 1.008 -0.781 1.042 0.184 RESID 48 (Q): -1.332 -0.149 -0.187 0.251 0.464 0.437 RESID 49 (A): 4.333 -0.263 0.323 -0.850 1.149 0.168 RESID 50 (G): -2.687 ----- -1.269 -0.566 ----- -1.336 RESID 51 (A): 1.004 0.396 1.585 -0.278 0.380 0.416 RESID 52 (F): -6.858 0.106 -0.844 0.443 -0.779 -0.656 RESID 53 (T): 1.301 0.173 -0.432 0.671 2.054 1.887 RESID 54 (A): 0.295 -0.014 1.371 0.809 -0.050 0.578 RESID 55 (I): 1.396 0.061 0.366 -0.214 -0.775 -0.788 RESID 56 (A): 2.366 -0.869 -0.278 2.134 -0.153 0.358 RESID 57 (E): -5.801 -0.148 -0.033 0.566 -1.034 0.192 RESID 58 (Q): 2.265 -0.088 0.489 0.243 -1.803 0.376 RESID 59 (R): -0.120 -0.177 0.416 0.960 0.394 -0.142 RESID 60 (V): -1.325 -0.052 -0.314 -0.006 -0.032 -0.038 RESID 61 (T): -3.754 0.417 0.996 -1.813 0.349 -0.328 RESID 62 (V): -8.989 0.151 -0.597 -2.231 -0.449 -0.411 RESID 63 (G): -5.502 ----- -0.936 -1.145 ----- -0.595 RESID 64 (N): -3.152 -0.101 -1.519 2.358 1.080 0.939 RESID 65 (V): 3.758 -0.329 0.292 1.923 -1.695 -0.176 RESID 66 (V): 1.426 0.427 -0.165 0.064 -0.746 0.019 RESID 67 (L): -1.809 0.212 0.683 0.155 3.083 -0.146 RESID 68 (D): 0.893 0.173 0.658 1.914 -1.135 0.080 RESID 69 (Y): -0.971 0.113 0.150 -0.479 1.290 0.767 RESID 70 (S): -2.821 -0.230 0.216 -0.563 -0.923 -1.678 RESID 71 (S): 2.833 -0.001 -1.600 -0.414 0.125 0.452 RESID 72 (A): 1.316 -0.057 0.693 1.014 0.690 -0.117 RESID 73 (N): -1.451 0.660 -0.691 -1.528 1.039 -0.263 RESID 74 (R): -5.524 0.258 0.887 0.157 2.422 -0.030 RESID 75 (Y): -3.859 -0.314 -0.697 0.648 0.629 0.647 RESID 76 (A): -2.070 -0.092 0.967 0.535 0.081 -0.573 RESID 77 (A): -1.462 0.029 -0.928 0.698 1.152 0.334 RESID 78 (R): 3.985 -0.518 -0.793 -0.518 1.775 -0.370 RESID 79 (L): 4.420 0.142 -1.021 -0.167 -0.590 0.138 RESID 80 (D): -1.381 0.038 0.785 1.202 0.573 0.060 RESID 81 (V): -4.234 0.410 -0.409 -0.286 2.764 0.118 RESID 82 (S): -0.639 -0.116 -0.520 0.421 0.097 0.352 RESID 83 (F): 0.576 -0.021 -0.306 -0.940 0.646 0.207 RESID 84 (G): 0.917 ----- 0.261 0.559 ----- 0.374 RESID 85 (S): 1.000 -0.149 -0.968 0.807 -1.162 0.273 RESID 86 (V): -2.404 0.199 1.077 -0.371 1.012 0.195 RESID 87 (T): -4.142 0.087 0.623 -1.232 1.496 -0.145 RESID 88 (I): -2.870 0.092 1.450 -0.068 1.530 0.139 RESID 89 (Q): -0.084 0.132 0.312 -0.594 1.661 0.039 RESID 90 (C): -2.096 -0.017 -0.236 -1.862 19.355 0.257 RESID 91 (N): -2.011 0.068 1.168 0.493 2.506 0.324 RESID 92 (L): 1.813 -0.156 0.027 0.137 1.504 -0.195 RESID 93 (D): 2.793 0.211 0.316 -0.015 -1.508 0.467 RESID 94 (P): ----- -0.457 0.172 0.386 0.338 ----- RESID 95 (E): -0.878 -0.116 0.278 0.124 -0.369 -0.270 RESID 96 (T): -0.669 -0.337 -0.634 -0.175 0.192 0.075 RESID 97 (V): 1.071 -0.062 -1.229 -1.032 -0.893 -0.147 RESID 98 (K): 1.677 0.129 -0.826 -1.047 3.252 -0.234 RESID 99 (L): 3.191 0.427 0.027 -3.403 1.939 -1.060 RESID 100 (E): 5.022 -0.219 0.101 0.413 -3.239 -0.062 DATA CS_STAT_INFO N RMS: 4.016 ppm Count: 98 Average Difference: 0.735 +/- 3.968 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 109 Average Difference: -0.100 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 98 Average Difference: 0.035 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 99 Average Difference: 0.043 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 2.817 ppm Count: 89 Average Difference: -0.677 +/- 2.750 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 98 Average Difference: -0.027 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 126.840 -3.760 RESID 2 (V): HA 4.678 4.678 4.272 0.406 RESID 2 (V): C 171.871 171.871 175.067 -3.196 RESID 2 (V): CA 59.500 59.500 61.675 -2.175 RESID 2 (V): CB 34.185 34.185 33.013 1.172 RESID 2 (V): H 8.041 8.041 8.562 -0.521 RESID 3 (Q): N 123.080 123.080 122.406 0.674 RESID 3 (Q): HA 4.660 4.660 4.672 -0.012 RESID 3 (Q): CA 54.109 54.109 53.193 0.916 RESID 3 (Q): CB 33.338 33.338 33.332 0.006 RESID 3 (Q): H 8.126 8.126 8.925 -0.799 RESID 4 (C): N 115.260 115.260 117.083 -1.823 RESID 4 (C): HA 5.676 5.676 5.248 0.428 RESID 4 (C): C 171.720 171.720 172.873 -1.153 RESID 4 (C): CA 53.402 53.402 56.901 -3.499 RESID 4 (C): CB 45.525 45.525 31.058 14.467 RESID 4 (C): H 8.909 8.909 8.451 0.458 RESID 5 (E): N 117.764 117.764 121.101 -3.337 RESID 5 (E): HA 4.479 4.479 4.761 -0.282 RESID 5 (E): C 174.088 174.088 174.086 0.002 RESID 5 (E): CA 54.838 54.838 54.531 0.307 RESID 5 (E): CB 34.155 34.155 34.201 -0.046 RESID 5 (E): H 8.580 8.580 8.942 -0.362 RESID 6 (V): N 120.471 120.471 115.702 4.769 RESID 6 (V): HA 4.427 4.427 4.359 0.068 RESID 6 (V): C 174.211 174.211 174.359 -0.148 RESID 6 (V): CA 61.540 61.540 60.413 1.127 RESID 6 (V): CB 32.618 32.618 32.891 -0.273 RESID 6 (V): H 8.588 8.588 8.217 0.371 RESID 7 (E): N 125.816 125.816 125.371 0.445 RESID 7 (E): HA 4.548 4.548 4.789 -0.241 RESID 7 (E): C 174.194 174.194 174.830 -0.636 RESID 7 (E): CA 54.524 54.524 54.177 0.347 RESID 7 (E): CB 33.291 33.291 33.943 -0.652 RESID 7 (E): H 8.820 8.820 8.870 -0.050 RESID 8 (A): N 122.882 122.882 123.041 -0.159 RESID 8 (A): HA 5.238 5.238 4.656 0.582 RESID 8 (A): C 175.557 175.557 175.704 -0.147 RESID 8 (A): CA 49.950 49.950 51.106 -1.156 RESID 8 (A): CB 22.730 22.730 21.174 1.556 RESID 8 (A): H 8.410 8.410 8.504 -0.094 RESID 9 (A): N 124.110 124.110 128.495 -4.385 RESID 9 (A): HA 4.691 4.691 4.752 -0.061 RESID 9 (A): C 176.300 176.300 175.682 0.618 RESID 9 (A): CA 50.825 50.825 50.515 0.310 RESID 9 (A): CB 21.240 21.240 20.259 0.981 RESID 9 (A): H 8.407 8.407 9.092 -0.685 RESID 10 (V): N 126.780 126.780 125.831 0.949 RESID 10 (V): HA 4.379 4.379 3.930 0.449 RESID 10 (V): C 175.717 175.717 175.613 0.104 RESID 10 (V): CA 61.580 61.580 63.177 -1.597 RESID 10 (V): CB 32.209 32.209 32.017 0.193 RESID 10 (V): H 8.860 8.860 8.560 0.300 RESID 11 (S): N 120.868 120.868 123.391 -2.523 RESID 11 (S): HA 4.448 4.448 4.699 -0.251 RESID 11 (S): C 175.498 175.498 174.157 1.341 RESID 11 (S): CA 57.590 57.590 56.751 0.840 RESID 11 (S): CB 64.000 64.000 65.200 -1.200 RESID 11 (S): H 8.478 8.478 8.859 -0.381 RESID 12 (G): N 116.896 116.896 108.462 8.434 RESID 12 (G): C 174.994 174.994 174.616 0.378 RESID 12 (G): CA 47.515 47.515 45.776 1.739 RESID 12 (G): H 9.120 9.120 8.472 0.648 RESID 13 (G): N 108.984 108.984 113.318 -4.334 RESID 13 (G): C 174.440 174.440 173.397 1.043 RESID 13 (G): CA 45.383 45.383 45.034 0.349 RESID 13 (G): H 8.816 8.816 8.094 0.722 RESID 14 (H): N 118.737 118.737 119.658 -0.921 RESID 14 (H): HA 5.458 5.458 5.390 0.068 RESID 14 (H): C 172.243 172.243 173.259 -1.016 RESID 14 (H): CA 54.905 54.905 55.196 -0.291 RESID 14 (H): CB 32.311 32.311 33.749 -1.438 RESID 14 (H): H 8.084 8.084 7.510 0.574 RESID 15 (V): N 120.204 120.204 124.683 -4.479 RESID 15 (V): HA 4.932 4.932 4.663 0.269 RESID 15 (V): C 172.314 172.314 174.163 -1.849 RESID 15 (V): CA 58.540 58.540 59.954 -1.414 RESID 15 (V): CB 34.285 34.285 33.940 0.345 RESID 15 (V): H 9.369 9.369 9.133 0.236 RESID 16 (T): N 123.685 123.685 126.271 -2.586 RESID 16 (T): HA 5.220 5.220 5.005 0.215 RESID 16 (T): C 174.478 174.478 173.051 1.427 RESID 16 (T): CA 61.481 61.481 62.989 -1.508 RESID 16 (T): CB 70.017 70.017 69.349 0.668 RESID 16 (T): H 8.604 8.604 9.190 -0.586 RESID 17 (L): N 128.958 128.958 129.439 -0.481 RESID 17 (L): HA 5.407 5.407 4.791 0.616 RESID 17 (L): C 174.481 174.481 174.407 0.074 RESID 17 (L): CA 53.999 53.999 54.075 -0.076 RESID 17 (L): CB 44.108 44.108 44.774 -0.666 RESID 17 (L): H 9.627 9.627 9.180 0.447 RESID 18 (Q): N 115.227 115.227 122.016 -6.789 RESID 18 (Q): HA 4.465 4.465 5.117 -0.652 RESID 18 (Q): C 174.042 174.042 174.687 -0.645 RESID 18 (Q): CA 53.725 53.725 54.107 -0.382 RESID 18 (Q): CB 31.767 31.767 34.407 -2.640 RESID 18 (Q): H 8.243 8.243 8.457 -0.214 RESID 19 (G): N 107.795 107.795 108.703 -0.908 RESID 19 (G): C 172.005 172.005 172.516 -0.511 RESID 19 (G): CA 44.485 44.485 43.701 0.784 RESID 19 (G): H 9.100 9.100 9.053 0.047 RESID 20 (V): N 120.951 120.951 127.202 -6.251 RESID 20 (V): HA 4.634 4.634 4.124 0.510 RESID 20 (V): C 175.670 175.670 175.139 0.531 RESID 20 (V): CA 61.380 61.380 62.160 -0.780 RESID 20 (V): CB 33.990 33.990 31.999 1.991 RESID 20 (V): H 8.859 8.859 8.617 0.242 RESID 21 (I): N 129.511 129.511 130.776 -1.265 RESID 21 (I): HA 4.443 4.443 4.485 -0.042 RESID 21 (I): C 174.567 174.567 175.639 -1.072 RESID 21 (I): CA 59.883 59.883 60.387 -0.504 RESID 21 (I): CB 41.152 41.152 38.663 2.489 RESID 21 (I): H 9.304 9.304 9.256 0.048 RESID 22 (T): N 120.311 120.311 125.542 -5.231 RESID 22 (T): HA 4.479 4.479 4.853 -0.374 RESID 22 (T): C 172.996 172.996 173.405 -0.409 RESID 22 (T): CA 61.647 61.647 62.646 -0.999 RESID 22 (T): CB 70.230 70.230 69.534 0.696 RESID 22 (T): H 8.063 8.063 8.506 -0.443 RESID 23 (A): N 104.959 104.959 129.666 -24.707 RESID 23 (A): HA 5.056 5.056 4.756 0.300 RESID 23 (A): C 177.722 177.722 177.034 0.688 RESID 23 (A): CA 49.963 49.963 50.220 -0.257 RESID 23 (A): CB 22.915 22.915 21.284 1.631 RESID 23 (A): H 9.764 9.764 8.832 0.932 RESID 24 (V): N 113.370 113.370 122.140 -8.770 RESID 24 (V): HA 4.083 4.083 4.009 0.074 RESID 24 (V): C 174.539 174.539 175.076 -0.537 RESID 24 (V): CA 62.339 62.339 63.482 -1.143 RESID 24 (V): CB 31.933 31.933 31.387 0.546 RESID 24 (V): H 8.239 8.239 8.272 -0.033 RESID 25 (R): N 116.002 116.002 118.782 -2.780 RESID 25 (R): HA 4.740 4.740 4.561 0.179 RESID 25 (R): C 172.797 172.797 174.501 -1.704 RESID 25 (R): CA 53.284 53.284 54.046 -0.762 RESID 25 (R): CB 33.542 33.542 33.068 0.474 RESID 25 (R): H 7.308 7.308 7.700 -0.392 RESID 26 (D): N 118.075 118.075 121.462 -3.387 RESID 26 (D): HA 4.665 4.665 5.005 -0.340 RESID 26 (D): C 177.721 177.721 175.995 1.726 RESID 26 (D): CA 53.911 53.911 53.691 0.221 RESID 26 (D): CB 41.143 41.143 41.549 -0.406 RESID 26 (D): H 8.301 8.301 8.339 -0.038 RESID 27 (G): N 106.966 106.966 109.404 -2.438 RESID 27 (G): C 170.472 170.472 172.095 -1.623 RESID 27 (G): CA 46.213 46.213 45.301 0.912 RESID 27 (G): H 8.276 8.276 8.980 -0.704 RESID 28 (A): N 122.805 122.805 123.170 -0.365 RESID 28 (A): HA 4.898 4.898 4.953 -0.055 RESID 28 (A): C 176.720 176.720 175.697 1.023 RESID 28 (A): CA 50.756 50.756 51.103 -0.347 RESID 28 (A): CB 21.482 21.482 21.561 -0.079 RESID 28 (A): H 8.065 8.065 8.144 -0.079 RESID 29 (G): N 106.538 106.538 107.975 -1.437 RESID 29 (G): C 172.866 172.866 171.194 1.672 RESID 29 (G): CA 45.538 45.538 43.014 2.524 RESID 29 (G): H 7.654 7.654 8.536 -0.882 RESID 30 (S): N 116.216 116.216 113.778 2.438 RESID 30 (S): HA 5.564 5.564 4.559 1.005 RESID 30 (S): C 172.216 172.216 172.491 -0.275 RESID 30 (S): CA 57.505 57.505 56.819 0.686 RESID 30 (S): CB 66.321 66.321 65.666 0.655 RESID 30 (S): H 9.185 9.185 7.589 1.596 RESID 31 (Y): N 118.467 118.467 116.881 1.586 RESID 31 (Y): HA 6.035 6.035 5.033 1.002 RESID 31 (Y): C 174.138 174.138 173.842 0.296 RESID 31 (Y): CA 55.806 55.806 56.360 -0.554 RESID 31 (Y): CB 43.091 43.091 41.239 1.852 RESID 31 (Y): H 9.215 9.215 8.723 0.492 RESID 32 (K): N 121.086 121.086 120.525 0.561 RESID 32 (K): HA 4.772 4.772 4.939 -0.167 RESID 32 (K): C 173.750 173.750 174.322 -0.572 RESID 32 (K): CA 56.495 56.495 55.124 1.371 RESID 32 (K): CB 35.800 35.800 34.292 1.508 RESID 32 (K): H 8.904 8.904 9.392 -0.488 RESID 33 (L): N 128.296 128.296 127.127 1.169 RESID 33 (L): HA 5.329 5.329 5.067 0.262 RESID 33 (L): C 173.389 173.389 174.137 -0.748 RESID 33 (L): CA 53.547 53.547 52.785 0.763 RESID 33 (L): CB 45.460 45.460 45.052 0.408 RESID 33 (L): H 9.663 9.663 9.138 0.525 RESID 34 (A): N 129.791 129.791 129.526 0.265 RESID 34 (A): HA 5.419 5.419 5.233 0.186 RESID 34 (A): C 176.313 176.313 175.369 0.944 RESID 34 (A): CA 50.605 50.605 50.000 0.605 RESID 34 (A): CB 21.237 21.237 22.562 -1.325 RESID 34 (A): H 9.044 9.044 9.229 -0.185 RESID 35 (V): N 124.532 124.532 122.358 2.174 RESID 35 (V): HA 4.844 4.844 4.627 0.217 RESID 35 (V): C 173.511 173.511 174.321 -0.810 RESID 35 (V): CA 61.113 61.113 60.952 0.161 RESID 35 (V): CB 35.152 35.152 35.049 0.103 RESID 35 (V): H 9.332 9.332 8.791 0.541 RESID 36 (D): N 127.077 127.077 127.304 -0.227 RESID 36 (D): HA 5.560 5.560 5.601 -0.041 RESID 36 (D): C 174.146 174.146 175.333 -1.187 RESID 36 (D): CA 53.219 53.219 53.323 -0.104 RESID 36 (D): CB 44.387 44.387 44.084 0.303 RESID 36 (D): H 9.169 9.169 9.182 -0.013 RESID 37 (K): N 122.568 122.568 124.210 -1.642 RESID 37 (K): HA 4.673 4.673 5.060 -0.387 RESID 37 (K): C 173.710 173.710 175.753 -2.043 RESID 37 (K): CA 54.410 54.410 55.551 -1.141 RESID 37 (K): CB 34.907 34.907 34.677 0.230 RESID 37 (K): H 8.665 8.665 9.195 -0.530 RESID 38 (A): N 130.221 130.221 124.333 5.888 RESID 38 (A): HA 4.983 4.983 5.065 -0.082 RESID 38 (A): C 176.141 176.141 175.336 0.805 RESID 38 (A): CA 51.093 51.093 51.442 -0.349 RESID 38 (A): CB 21.778 21.778 21.430 0.348 RESID 38 (A): H 8.798 8.798 8.938 -0.140 RESID 39 (G): N 109.328 109.328 109.739 -0.411 RESID 39 (G): C 174.208 174.208 173.820 0.388 RESID 39 (G): CA 44.645 44.645 43.866 0.779 RESID 39 (G): H 7.851 7.851 8.610 -0.759 RESID 40 (A): N 125.088 125.088 122.157 2.931 RESID 40 (A): HA 4.051 4.051 4.199 -0.148 RESID 40 (A): C 178.917 178.917 178.851 0.066 RESID 40 (A): CA 54.841 54.841 54.505 0.336 RESID 40 (A): CB 18.293 18.293 18.473 -0.180 RESID 40 (A): H 8.766 8.766 8.531 0.235 RESID 41 (A): N 117.569 117.569 120.243 -2.674 RESID 41 (A): HA 4.419 4.419 4.343 0.076 RESID 41 (A): C 177.136 177.136 177.649 -0.513 RESID 41 (A): CA 51.929 51.929 52.428 -0.499 RESID 41 (A): CB 18.774 18.774 19.340 -0.566 RESID 41 (A): H 8.300 8.300 8.108 0.192 RESID 42 (G): N 106.796 106.796 105.687 1.109 RESID 42 (G): C 173.379 173.379 172.413 0.966 RESID 42 (G): CA 44.336 44.336 44.701 -0.365 RESID 42 (G): H 7.577 7.577 7.739 -0.162 RESID 43 (T): N 116.541 116.541 112.960 3.581 RESID 43 (T): HA 5.263 5.263 5.093 0.170 RESID 43 (T): C 174.244 174.244 174.178 0.066 RESID 43 (T): CA 61.137 61.137 60.699 0.438 RESID 43 (T): CB 70.759 70.759 70.933 -0.174 RESID 43 (T): H 8.526 8.526 8.235 0.291 RESID 44 (S): N 120.903 120.903 118.775 2.128 RESID 44 (S): HA 4.759 4.759 4.713 0.046 RESID 44 (S): C 172.241 172.241 172.897 -0.656 RESID 44 (S): CA 57.340 57.340 57.859 -0.519 RESID 44 (S): CB 65.568 65.568 66.279 -0.711 RESID 44 (S): H 8.904 8.904 8.837 0.067 RESID 45 (R): N 124.546 124.546 126.741 -2.195 RESID 45 (R): HA 5.489 5.489 4.837 0.652 RESID 45 (R): C 175.520 175.520 175.224 0.296 RESID 45 (R): CA 55.101 55.101 55.848 -0.747 RESID 45 (R): CB 32.760 32.760 31.326 1.434 RESID 45 (R): H 8.579 8.579 8.722 -0.143 RESID 46 (I): N 127.920 127.920 127.920 0.000 RESID 46 (I): HA 4.460 4.460 4.420 0.040 RESID 46 (I): C 174.450 174.450 174.623 -0.173 RESID 46 (I): CA 60.220 60.220 60.578 -0.357 RESID 46 (I): CB 41.290 41.290 42.259 -0.969 RESID 46 (I): H 9.344 9.344 9.044 0.300 RESID 47 (K): N 126.061 126.061 126.169 -0.108 RESID 47 (K): HA 5.514 5.514 4.917 0.597 RESID 47 (K): C 175.790 175.790 175.297 0.493 RESID 47 (K): CA 54.870 54.870 55.153 -0.283 RESID 47 (K): CB 35.386 35.386 34.599 0.787 RESID 47 (K): H 8.734 8.734 8.281 0.453 RESID 48 (Q): N 122.633 122.633 125.273 -2.640 RESID 48 (Q): HA 4.669 4.669 4.633 0.036 RESID 48 (Q): C 173.659 173.659 173.718 -0.059 RESID 48 (Q): CA 54.895 54.895 55.075 -0.180 RESID 48 (Q): CB 33.072 33.072 32.693 0.379 RESID 48 (Q): H 9.228 9.228 9.162 0.066 RESID 49 (A): N 125.634 125.634 126.149 -0.515 RESID 49 (A): HA 4.544 4.544 5.217 -0.673 RESID 49 (A): C 175.881 175.881 176.234 -0.353 RESID 49 (A): CA 50.993 50.993 51.249 -0.256 RESID 49 (A): CB 22.620 22.620 21.329 1.291 RESID 49 (A): H 8.557 8.557 8.507 0.050 RESID 50 (G): N 105.483 105.483 109.400 -3.917 RESID 50 (G): C 170.217 170.217 171.555 -1.338 RESID 50 (G): CA 45.670 45.670 46.174 -0.504 RESID 50 (G): H 6.865 6.865 8.366 -1.501 RESID 51 (A): N 122.908 122.908 121.669 1.239 RESID 51 (A): HA 5.265 5.265 4.833 0.432 RESID 51 (A): C 176.793 176.793 175.220 1.573 RESID 51 (A): CA 50.736 50.736 50.666 0.070 RESID 51 (A): CB 21.840 21.840 21.647 0.193 RESID 51 (A): H 8.522 8.522 8.134 0.388 RESID 52 (F): N 115.156 115.156 120.506 -5.350 RESID 52 (F): HA 5.106 5.106 4.914 0.192 RESID 52 (F): C 172.832 172.832 173.605 -0.773 RESID 52 (F): CA 56.890 56.890 57.090 -0.200 RESID 52 (F): CB 42.428 42.428 42.983 -0.555 RESID 52 (F): H 8.191 8.191 8.814 -0.623 RESID 53 (T): N 116.180 116.180 114.492 1.688 RESID 53 (T): HA 4.631 4.631 4.556 0.075 RESID 53 (T): C 172.769 172.769 172.942 -0.173 RESID 53 (T): CA 61.610 61.610 60.806 0.804 RESID 53 (T): CB 70.736 70.736 68.895 1.841 RESID 53 (T): H 8.650 8.650 6.670 1.980 RESID 54 (A): N 127.969 127.969 128.947 -0.978 RESID 54 (A): HA 4.748 4.748 4.803 -0.055 RESID 54 (A): C 176.369 176.369 175.048 1.321 RESID 54 (A): CA 51.397 51.397 50.333 1.064 RESID 54 (A): CB 22.010 22.010 22.303 -0.293 RESID 54 (A): H 9.353 9.353 8.694 0.659 RESID 55 (I): N 123.326 123.326 120.984 2.342 RESID 55 (I): HA 4.391 4.391 4.321 0.070 RESID 55 (I): C 176.079 176.079 175.461 0.618 RESID 55 (I): CA 59.138 59.138 59.626 -0.488 RESID 55 (I): CB 39.451 39.451 40.942 -1.491 RESID 55 (I): H 7.856 7.856 8.642 -0.786 RESID 56 (A): N 130.280 130.280 128.600 1.680 RESID 56 (A): HA 3.493 3.493 4.328 -0.835 RESID 56 (A): C 177.405 177.405 177.719 -0.314 RESID 56 (A): CA 54.156 54.156 52.385 1.771 RESID 56 (A): CB 18.871 18.871 18.730 0.141 RESID 56 (A): H 9.104 9.104 8.492 0.612 RESID 57 (E): N 113.081 113.081 119.116 -6.035 RESID 57 (E): HA 3.614 3.614 3.776 -0.162 RESID 57 (E): C 174.959 174.959 175.171 -0.212 RESID 57 (E): CA 58.080 58.080 57.475 0.605 RESID 57 (E): CB 27.141 27.141 28.352 -1.211 RESID 57 (E): H 9.007 9.007 8.857 0.150 RESID 58 (Q): N 119.796 119.796 118.130 1.666 RESID 58 (Q): HA 4.519 4.519 4.623 -0.104 RESID 58 (Q): C 175.217 175.217 174.705 0.512 RESID 58 (Q): CA 54.379 54.379 53.821 0.558 RESID 58 (Q): CB 30.102 30.102 31.344 -1.242 RESID 58 (Q): H 8.061 8.061 7.854 0.207 RESID 59 (R): N 124.810 124.810 123.232 1.578 RESID 59 (R): HA 4.286 4.286 4.439 -0.153 RESID 59 (R): C 176.396 176.396 175.997 0.399 RESID 59 (R): CA 56.810 56.810 55.704 1.106 RESID 59 (R): CB 30.906 30.906 30.654 0.252 RESID 59 (R): H 8.486 8.486 8.575 -0.089 RESID 60 (V): N 127.238 127.238 127.230 0.008 RESID 60 (V): HA 4.319 4.319 4.364 -0.045 RESID 60 (V): C 174.543 174.543 174.946 -0.403 RESID 60 (V): CA 61.227 61.227 61.213 0.014 RESID 60 (V): CB 34.177 34.177 33.871 0.306 RESID 60 (V): H 9.033 9.033 9.155 -0.122 RESID 61 (T): N 120.913 120.913 124.032 -3.119 RESID 61 (T): HA 5.096 5.096 4.717 0.379 RESID 61 (T): C 174.645 174.645 173.638 1.007 RESID 61 (T): CA 60.686 60.686 62.316 -1.630 RESID 61 (T): CB 69.710 69.710 69.426 0.284 RESID 61 (T): H 8.340 8.340 8.567 -0.227 RESID 62 (V): N 117.650 117.650 125.951 -8.301 RESID 62 (V): HA 4.294 4.294 4.155 0.139 RESID 62 (V): C 174.530 174.530 174.834 -0.304 RESID 62 (V): CA 58.641 58.641 60.968 -2.328 RESID 62 (V): CB 34.263 34.263 34.951 -0.688 RESID 62 (V): H 8.658 8.658 8.989 -0.331 RESID 63 (G): N 107.924 107.924 113.047 -5.123 RESID 63 (G): C 172.475 172.475 173.413 -0.938 RESID 63 (G): CA 43.668 43.668 44.609 -0.941 RESID 63 (G): H 7.857 7.857 8.744 -0.887 RESID 64 (N): N 116.073 116.073 119.487 -3.414 RESID 64 (N): HA 4.530 4.530 4.679 -0.149 RESID 64 (N): C 173.307 173.307 175.102 -1.795 RESID 64 (N): CA 55.380 55.380 52.791 2.589 RESID 64 (N): CB 39.159 39.159 38.511 0.648 RESID 64 (N): H 8.933 8.933 7.835 1.098 RESID 65 (V): N 126.612 126.612 117.707 8.905 RESID 65 (V): HA 4.238 4.238 4.550 -0.312 RESID 65 (V): C 173.538 173.538 174.321 -0.783 RESID 65 (V): CA 61.970 61.970 59.957 2.013 RESID 65 (V): CB 33.829 33.829 35.103 -1.274 RESID 65 (V): H 8.548 8.548 7.961 0.587 RESID 66 (V): N 127.886 127.886 124.907 2.979 RESID 66 (V): HA 4.990 4.990 4.631 0.359 RESID 66 (V): C 175.271 175.271 175.492 -0.221 RESID 66 (V): CA 61.360 61.360 61.049 0.311 RESID 66 (V): CB 32.923 32.923 32.993 -0.070 RESID 66 (V): H 8.364 8.364 8.211 0.153 RESID 67 (L): N 126.454 126.454 126.844 -0.390 RESID 67 (L): HA 4.955 4.955 4.753 0.202 RESID 67 (L): C 176.547 176.547 176.589 -0.042 RESID 67 (L): CA 52.492 52.492 51.901 0.591 RESID 67 (L): CB 46.685 46.685 42.860 3.825 RESID 67 (L): H 9.050 9.050 9.043 0.007 RESID 68 (D): N 119.799 119.799 119.501 0.298 RESID 68 (D): HA 4.609 4.609 4.638 -0.029 RESID 68 (D): C 176.247 176.247 175.716 0.531 RESID 68 (D): CA 55.492 55.492 53.664 1.828 RESID 68 (D): CB 40.566 40.566 41.077 -0.510 RESID 68 (D): H 8.722 8.722 8.575 0.147 RESID 69 (Y): N 123.398 123.398 125.293 -1.895 RESID 69 (Y): HA 4.651 4.651 4.551 0.100 RESID 69 (Y): C 174.253 174.253 173.962 0.291 RESID 69 (Y): CA 57.767 57.767 58.347 -0.580 RESID 69 (Y): CB 40.067 40.067 39.018 1.049 RESID 69 (Y): H 8.603 8.603 8.046 0.557 RESID 70 (S): N 121.308 121.308 121.912 -0.604 RESID 70 (S): HA 4.059 4.059 4.322 -0.263 RESID 70 (S): C 174.851 174.851 174.177 0.674 RESID 70 (S): CA 56.341 56.341 56.301 0.040 RESID 70 (S): CB 64.634 64.634 65.329 -0.695 RESID 70 (S): H 6.749 6.749 8.133 -1.384 RESID 71 (S): N 122.764 122.764 119.444 3.320 RESID 71 (S): HA 4.221 4.221 4.332 -0.111 RESID 71 (S): C 174.098 174.098 175.709 -1.611 RESID 71 (S): CA 60.326 60.326 59.924 0.402 RESID 71 (S): CB 62.814 62.814 62.887 -0.073 RESID 71 (S): H 8.907 8.907 8.348 0.559 RESID 72 (A): N 122.199 122.199 121.674 0.525 RESID 72 (A): HA 4.320 4.320 4.396 -0.076 RESID 72 (A): C 177.749 177.749 177.393 0.356 RESID 72 (A): CA 52.283 52.283 51.512 0.771 RESID 72 (A): CB 18.950 18.950 18.474 0.477 RESID 72 (A): H 7.869 7.869 8.029 -0.160 RESID 73 (N): N 116.297 116.297 117.604 -1.307 RESID 73 (N): HA 5.076 5.076 4.482 0.594 RESID 73 (N): C 173.794 173.794 174.206 -0.412 RESID 73 (N): CA 51.612 51.612 53.538 -1.926 RESID 73 (N): CB 40.647 40.647 39.563 1.084 RESID 73 (N): H 7.265 7.265 7.467 -0.202 RESID 74 (R): N 118.937 118.937 121.594 -2.657 RESID 74 (R): HA 4.684 4.684 4.511 0.173 RESID 74 (R): C 174.943 174.943 174.330 0.613 RESID 74 (R): CA 54.523 54.523 53.979 0.544 RESID 74 (R): CB 32.331 32.331 30.276 2.055 RESID 74 (R): H 8.529 8.529 7.822 0.707 RESID 75 (Y): N 122.282 122.282 123.764 -1.482 RESID 75 (Y): HA 5.159 5.159 4.971 0.188 RESID 75 (Y): C 173.593 173.593 174.315 -0.722 RESID 75 (Y): CA 57.080 57.080 56.980 0.100 RESID 75 (Y): CB 41.202 41.202 41.647 -0.445 RESID 75 (Y): H 8.691 8.691 8.598 0.093 RESID 76 (A): N 122.606 122.606 123.898 -1.292 RESID 76 (A): HA 4.788 4.788 4.877 -0.089 RESID 76 (A): C 175.765 175.765 174.875 0.890 RESID 76 (A): CA 50.543 50.543 50.028 0.515 RESID 76 (A): CB 23.070 23.070 22.873 0.197 RESID 76 (A): H 8.688 8.688 9.274 -0.586 RESID 77 (A): N 119.325 119.325 120.749 -1.424 RESID 77 (A): HA 5.488 5.488 5.468 0.020 RESID 77 (A): C 174.473 174.473 175.522 -1.049 RESID 77 (A): CA 51.813 51.813 51.271 0.542 RESID 77 (A): CB 24.137 24.137 22.881 1.256 RESID 77 (A): H 8.584 8.584 8.262 0.322 RESID 78 (R): N 122.822 122.822 118.237 4.585 RESID 78 (R): HA 4.938 4.938 5.258 -0.320 RESID 78 (R): C 173.170 173.170 173.626 -0.456 RESID 78 (R): CA 54.890 54.890 55.074 -0.184 RESID 78 (R): CB 34.467 34.467 32.184 2.284 RESID 78 (R): H 8.807 8.807 9.187 -0.380 RESID 79 (L): N 130.548 130.548 126.524 4.024 RESID 79 (L): HA 5.440 5.440 5.137 0.303 RESID 79 (L): C 173.434 173.434 174.633 -1.199 RESID 79 (L): CA 53.186 53.186 53.371 -0.185 RESID 79 (L): CB 45.369 45.369 45.324 0.045 RESID 79 (L): H 9.055 9.055 8.682 0.373 RESID 80 (D): N 125.928 125.928 127.498 -1.570 RESID 80 (D): HA 5.480 5.480 5.358 0.122 RESID 80 (D): C 175.805 175.805 174.810 0.995 RESID 80 (D): CA 53.794 53.794 52.694 1.100 RESID 80 (D): CB 44.119 44.119 43.488 0.631 RESID 80 (D): H 9.251 9.251 9.169 0.082 RESID 81 (V): N 123.295 123.295 127.640 -4.345 RESID 81 (V): HA 4.843 4.843 4.494 0.349 RESID 81 (V): C 174.136 174.136 174.558 -0.422 RESID 81 (V): CA 61.438 61.438 60.874 0.564 RESID 81 (V): CB 35.299 35.299 32.149 3.150 RESID 81 (V): H 8.947 8.947 8.839 0.108 RESID 82 (S): N 122.698 122.698 122.917 -0.219 RESID 82 (S): HA 5.380 5.380 5.371 0.009 RESID 82 (S): C 173.016 173.016 173.602 -0.586 RESID 82 (S): CA 57.195 57.195 56.926 0.269 RESID 82 (S): CB 64.477 64.477 64.405 0.072 RESID 82 (S): H 9.026 9.026 8.585 0.441 RESID 83 (F): N 127.305 127.305 126.919 0.386 RESID 83 (F): HA 4.781 4.781 4.763 0.018 RESID 83 (F): C 174.741 174.741 175.213 -0.472 RESID 83 (F): CA 57.376 57.376 57.992 -0.616 RESID 83 (F): CB 42.094 42.094 40.550 1.544 RESID 83 (F): H 9.012 9.012 8.779 0.233 RESID 84 (G): N 117.337 117.337 116.537 0.800 RESID 84 (G): C 175.295 175.295 175.048 0.247 RESID 84 (G): CA 47.086 47.086 46.421 0.665 RESID 84 (G): H 8.784 8.784 8.473 0.311 RESID 85 (S): N 120.553 120.553 119.650 0.903 RESID 85 (S): HA 4.383 4.383 4.470 -0.087 RESID 85 (S): C 173.796 173.796 174.938 -1.142 RESID 85 (S): CA 59.095 59.095 58.230 0.865 RESID 85 (S): CB 63.360 63.360 64.191 -0.831 RESID 85 (S): H 8.687 8.687 8.393 0.294 RESID 86 (V): N 121.297 121.297 122.659 -1.362 RESID 86 (V): HA 4.504 4.504 4.258 0.246 RESID 86 (V): C 174.888 174.888 173.998 0.890 RESID 86 (V): CA 61.610 61.610 61.655 -0.045 RESID 86 (V): CB 34.210 34.210 33.181 1.029 RESID 86 (V): H 7.963 7.963 7.426 0.537 RESID 87 (T): N 119.631 119.631 123.880 -4.249 RESID 87 (T): HA 5.551 5.551 5.457 0.094 RESID 87 (T): C 174.271 174.271 173.478 0.793 RESID 87 (T): CA 60.550 60.550 61.255 -0.705 RESID 87 (T): CB 71.350 71.350 70.030 1.320 RESID 87 (T): H 8.302 8.302 8.410 -0.108 RESID 88 (I): N 118.811 118.811 122.253 -3.442 RESID 88 (I): HA 4.858 4.858 4.798 0.059 RESID 88 (I): C 174.300 174.300 173.308 0.992 RESID 88 (I): CA 59.380 59.380 59.141 0.239 RESID 88 (I): CB 43.170 43.170 42.451 0.719 RESID 88 (I): H 8.986 8.986 8.826 0.160 RESID 89 (Q): N 120.806 120.806 118.374 2.432 RESID 89 (Q): HA 5.814 5.814 5.743 0.071 RESID 89 (Q): C 175.021 175.021 174.804 0.217 RESID 89 (Q): CA 54.171 54.171 54.481 -0.310 RESID 89 (Q): CB 34.262 34.262 32.787 1.475 RESID 89 (Q): H 8.481 8.481 8.349 0.132 RESID 90 (C): N 118.531 118.531 117.534 0.997 RESID 90 (C): HA 5.010 5.010 4.841 0.169 RESID 90 (C): C 172.402 172.402 172.903 -0.501 RESID 90 (C): CA 54.874 54.874 56.746 -1.872 RESID 90 (C): CB 50.267 50.267 31.168 19.099 RESID 90 (C): H 9.151 9.151 8.807 0.344 RESID 91 (N): N 116.449 116.449 118.439 -1.990 RESID 91 (N): HA 5.615 5.615 5.358 0.257 RESID 91 (N): C 174.994 174.994 173.783 1.211 RESID 91 (N): CA 52.484 52.484 52.356 0.128 RESID 91 (N): CB 43.331 43.331 41.585 1.746 RESID 91 (N): H 8.791 8.791 8.237 0.554 RESID 92 (L): N 123.391 123.391 122.641 0.750 RESID 92 (L): HA 4.286 4.286 4.421 -0.135 RESID 92 (L): C 176.188 176.188 176.335 -0.147 RESID 92 (L): CA 54.863 54.863 54.874 -0.011 RESID 92 (L): CB 45.064 45.064 43.117 1.947 RESID 92 (L): H 8.597 8.597 8.906 -0.309 RESID 93 (D): N 129.020 129.020 128.309 0.711 RESID 93 (D): HA 5.160 5.160 4.931 0.229 RESID 93 (D): C 175.761 175.761 175.614 0.147 RESID 93 (D): CA 50.948 50.948 52.624 -1.676 RESID 93 (D): CB 41.136 41.136 41.601 -0.465 RESID 93 (D): H 9.146 9.146 8.699 0.447 RESID 94 (P): HA 4.304 4.304 4.729 -0.425 RESID 94 (P): C 178.637 178.637 177.331 1.306 RESID 94 (P): CA 64.830 64.830 64.727 0.103 RESID 94 (P): CB 32.579 32.579 32.147 0.432 RESID 95 (E): N 116.747 116.747 116.010 0.737 RESID 95 (E): HA 4.223 4.223 4.188 0.035 RESID 95 (E): C 177.994 177.994 177.441 0.553 RESID 95 (E): CA 57.773 57.773 57.913 -0.140 RESID 95 (E): CB 29.084 29.084 29.011 0.073 RESID 95 (E): H 8.358 8.358 8.488 -0.130 RESID 96 (T): N 109.182 109.182 109.666 -0.484 RESID 96 (T): HA 4.169 4.169 4.466 -0.297 RESID 96 (T): C 175.238 175.238 175.234 0.004 RESID 96 (T): CA 63.038 63.038 62.781 0.257 RESID 96 (T): CB 69.640 69.640 69.469 0.171 RESID 96 (T): H 7.951 7.951 8.048 -0.097 RESID 97 (V): N 121.118 121.118 120.078 1.040 RESID 97 (V): HA 3.770 3.770 3.862 -0.092 RESID 97 (V): C 174.851 174.851 176.753 -1.902 RESID 97 (V): CA 63.272 63.272 64.959 -1.687 RESID 97 (V): CB 30.627 30.627 31.277 -0.650 RESID 97 (V): H 7.175 7.175 7.500 -0.326 RESID 98 (K): N 123.245 123.245 121.505 1.740 RESID 98 (K): HA 4.385 4.385 4.295 0.090 RESID 98 (K): C 175.612 175.612 176.352 -0.740 RESID 98 (K): CA 55.812 55.812 56.493 -0.681 RESID 98 (K): CB 33.804 33.804 30.538 3.266 RESID 98 (K): H 7.712 7.712 8.001 -0.289 RESID 99 (L): N 122.457 122.457 117.907 4.550 RESID 99 (L): HA 4.123 4.123 3.843 0.280 RESID 99 (L): C 177.160 177.160 176.986 0.174 RESID 99 (L): CA 55.309 55.309 58.545 -3.236 RESID 99 (L): CB 42.319 42.319 40.381 1.938 RESID 99 (L): H 8.110 8.110 9.103 -0.993 RESID 100 (E): N 120.800 120.800 118.391 2.409 RESID 100 (E): HA 4.151 4.151 4.424 -0.273 RESID 100 (E): C 176.070 176.070 175.581 0.489 RESID 100 (E): CA 56.740 56.740 56.205 0.535 RESID 100 (E): CB 30.060 30.060 32.784 -2.724 RESID 100 (E): H 8.340 8.340 8.484 -0.144 N HA C CA CB H RESID 3 (Q): 0.674 -0.012 ----- 0.916 0.006 -0.799 RESID 4 (C): -1.823 0.428 -1.153 -3.499 14.467 0.458 RESID 5 (E): -3.337 -0.282 0.002 0.307 -0.046 -0.362 RESID 6 (V): 4.769 0.068 -0.148 1.127 -0.273 0.371 RESID 7 (E): 0.445 -0.241 -0.636 0.347 -0.652 -0.050 RESID 8 (A): -0.159 0.582 -0.147 -1.156 1.556 -0.094 RESID 9 (A): -4.385 -0.061 0.618 0.310 0.981 -0.685 RESID 10 (V): 0.949 0.449 0.104 -1.597 0.193 0.300 RESID 11 (S): -2.523 -0.251 1.341 0.840 -1.200 -0.381 RESID 12 (G): 8.434 ----- 0.378 1.739 ----- 0.648 RESID 13 (G): -4.334 ----- 1.043 0.349 ----- 0.722 RESID 14 (H): -0.921 0.068 -1.016 -0.291 -1.438 0.574 RESID 15 (V): -4.479 0.269 -1.849 -1.414 0.345 0.236 RESID 16 (T): -2.586 0.215 1.427 -1.508 0.668 -0.586 RESID 17 (L): -0.481 0.616 0.074 -0.076 -0.666 0.447 RESID 18 (Q): -6.789 -0.652 -0.645 -0.382 -2.640 -0.214 RESID 19 (G): -0.908 ----- -0.511 0.784 ----- 0.047 RESID 20 (V): -6.251 0.510 0.531 -0.780 1.991 0.242 RESID 21 (I): -1.265 -0.042 -1.072 -0.504 2.489 0.048 RESID 22 (T): -5.231 -0.374 -0.409 -0.999 0.696 -0.443 RESID 23 (A): -24.707 0.300 0.688 -0.257 1.631 0.932 RESID 24 (V): -8.770 0.074 -0.537 -1.143 0.546 -0.033 RESID 25 (R): -2.780 0.179 -1.704 -0.762 0.474 -0.392 RESID 26 (D): -3.387 -0.340 1.726 0.221 -0.406 -0.038 RESID 27 (G): -2.438 ----- -1.623 0.912 ----- -0.704 RESID 28 (A): -0.365 -0.055 1.023 -0.347 -0.079 -0.079 RESID 29 (G): -1.437 ----- 1.672 2.524 ----- -0.882 RESID 30 (S): 2.438 1.005 -0.275 0.686 0.655 1.596 RESID 31 (Y): 1.586 1.002 0.296 -0.554 1.852 0.492 RESID 32 (K): 0.561 -0.167 -0.572 1.371 1.508 -0.488 RESID 33 (L): 1.169 0.262 -0.748 0.763 0.408 0.525 RESID 34 (A): 0.265 0.186 0.944 0.605 -1.325 -0.185 RESID 35 (V): 2.174 0.217 -0.810 0.161 0.103 0.541 RESID 36 (D): -0.227 -0.041 -1.187 -0.104 0.303 -0.013 RESID 37 (K): -1.642 -0.387 -2.043 -1.141 0.230 -0.530 RESID 38 (A): 5.888 -0.082 0.805 -0.349 0.348 -0.140 RESID 39 (G): -0.411 ----- 0.388 0.779 ----- -0.759 RESID 40 (A): 2.931 -0.148 0.066 0.336 -0.180 0.235 RESID 41 (A): -2.674 0.076 -0.513 -0.499 -0.566 0.192 RESID 42 (G): 1.109 ----- 0.966 -0.365 ----- -0.162 RESID 43 (T): 3.581 0.170 0.066 0.438 -0.174 0.291 RESID 44 (S): 2.128 0.046 -0.656 -0.519 -0.711 0.067 RESID 45 (R): -2.195 0.652 0.296 -0.747 1.434 -0.143 RESID 46 (I): 0.000 0.040 -0.173 -0.357 -0.969 0.300 RESID 47 (K): -0.108 0.597 0.493 -0.283 0.787 0.453 RESID 48 (Q): -2.640 0.036 -0.059 -0.180 0.379 0.066 RESID 49 (A): -0.515 -0.673 -0.353 -0.256 1.291 0.050 RESID 50 (G): -3.917 ----- -1.338 -0.504 ----- -1.501 RESID 51 (A): 1.239 0.432 1.573 0.070 0.193 0.388 RESID 52 (F): -5.350 0.192 -0.773 -0.200 -0.555 -0.623 RESID 53 (T): 1.688 0.075 -0.173 0.804 1.841 1.980 RESID 54 (A): -0.978 -0.055 1.321 1.064 -0.293 0.659 RESID 55 (I): 2.342 0.070 0.618 -0.488 -1.491 -0.786 RESID 56 (A): 1.680 -0.835 -0.314 1.771 0.141 0.612 RESID 57 (E): -6.035 -0.162 -0.212 0.605 -1.211 0.150 RESID 58 (Q): 1.666 -0.104 0.512 0.558 -1.242 0.207 RESID 59 (R): 1.578 -0.153 0.399 1.106 0.252 -0.089 RESID 60 (V): 0.008 -0.045 -0.403 0.014 0.306 -0.122 RESID 61 (T): -3.119 0.379 1.007 -1.630 0.284 -0.227 RESID 62 (V): -8.301 0.139 -0.304 -2.328 -0.688 -0.331 RESID 63 (G): -5.123 ----- -0.938 -0.941 ----- -0.887 RESID 64 (N): -3.414 -0.149 -1.795 2.589 0.648 1.098 RESID 65 (V): 8.905 -0.312 -0.783 2.013 -1.274 0.587 RESID 66 (V): 2.979 0.359 -0.221 0.311 -0.070 0.153 RESID 67 (L): -0.390 0.202 -0.042 0.591 3.825 0.007 RESID 68 (D): 0.298 -0.029 0.531 1.828 -0.510 0.147 RESID 69 (Y): -1.895 0.100 0.291 -0.580 1.049 0.557 RESID 70 (S): -0.604 -0.263 0.674 0.040 -0.695 -1.384 RESID 71 (S): 3.320 -0.111 -1.611 0.402 -0.073 0.559 RESID 72 (A): 0.525 -0.076 0.356 0.771 0.477 -0.160 RESID 73 (N): -1.307 0.594 -0.412 -1.926 1.084 -0.202 RESID 74 (R): -2.657 0.173 0.613 0.544 2.055 0.707 RESID 75 (Y): -1.482 0.188 -0.722 0.100 -0.445 0.093 RESID 76 (A): -1.292 -0.089 0.890 0.515 0.197 -0.586 RESID 77 (A): -1.424 0.020 -1.049 0.542 1.256 0.322 RESID 78 (R): 4.585 -0.320 -0.456 -0.184 2.284 -0.380 RESID 79 (L): 4.024 0.303 -1.199 -0.185 0.045 0.373 RESID 80 (D): -1.570 0.122 0.995 1.100 0.631 0.082 RESID 81 (V): -4.345 0.349 -0.422 0.564 3.150 0.108 RESID 82 (S): -0.219 0.009 -0.586 0.269 0.072 0.441 RESID 83 (F): 0.386 0.018 -0.472 -0.616 1.544 0.233 RESID 84 (G): 0.800 ----- 0.247 0.665 ----- 0.311 RESID 85 (S): 0.903 -0.087 -1.142 0.865 -0.831 0.294 RESID 86 (V): -1.362 0.246 0.890 -0.045 1.029 0.537 RESID 87 (T): -4.249 0.094 0.793 -0.705 1.320 -0.108 RESID 88 (I): -3.442 0.059 0.992 0.239 0.719 0.160 RESID 89 (Q): 2.432 0.071 0.217 -0.310 1.475 0.132 RESID 90 (C): 0.997 0.169 -0.501 -1.872 19.099 0.344 RESID 91 (N): -1.990 0.257 1.211 0.128 1.746 0.554 RESID 92 (L): 0.750 -0.135 -0.147 -0.011 1.947 -0.309 RESID 93 (D): 0.711 0.229 0.147 -1.676 -0.465 0.447 RESID 94 (P): ----- -0.425 1.306 0.103 0.432 ----- RESID 95 (E): 0.737 0.035 0.553 -0.140 0.073 -0.130 RESID 96 (T): -0.484 -0.297 0.004 0.257 0.171 -0.097 RESID 97 (V): 1.040 -0.092 -1.902 -1.687 -0.650 -0.326 RESID 98 (K): 1.740 0.090 -0.740 -0.681 3.266 -0.289 RESID 99 (L): 4.550 0.280 0.174 -3.236 1.938 -0.993 RESID 100 (E): 2.409 -0.273 0.489 0.535 -2.724 -0.144 DATA CS_STAT_INFO N RMS: 4.033 ppm Count: 98 Average Difference: 0.787 +/- 3.976 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 109 Average Difference: -0.089 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 98 Average Difference: 0.091 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 99 Average Difference: 0.058 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 2.822 ppm Count: 89 Average Difference: -0.747 +/- 2.737 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 98 Average Difference: -0.038 +/- 0.545 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 121.935 1.145 RESID 2 (V): HA 4.678 4.678 4.232 0.446 RESID 2 (V): C 171.871 171.871 174.748 -2.877 RESID 2 (V): CA 59.500 59.500 61.615 -2.115 RESID 2 (V): CB 34.185 34.185 32.913 1.272 RESID 2 (V): H 8.041 8.041 8.649 -0.608 RESID 3 (Q): N 123.080 123.080 123.887 -0.807 RESID 3 (Q): HA 4.660 4.660 4.685 -0.025 RESID 3 (Q): CA 54.109 54.109 53.850 0.259 RESID 3 (Q): CB 33.338 33.338 33.105 0.233 RESID 3 (Q): H 8.126 8.126 8.820 -0.694 RESID 4 (C): N 115.260 115.260 119.452 -4.192 RESID 4 (C): HA 5.676 5.676 5.535 0.141 RESID 4 (C): C 171.720 171.720 173.516 -1.796 RESID 4 (C): CA 53.402 53.402 56.432 -3.030 RESID 4 (C): CB 45.525 45.525 31.091 14.434 RESID 4 (C): H 8.909 8.909 8.552 0.357 RESID 5 (E): N 117.764 117.764 121.085 -3.321 RESID 5 (E): HA 4.479 4.479 4.720 -0.241 RESID 5 (E): C 174.088 174.088 174.492 -0.404 RESID 5 (E): CA 54.838 54.838 55.162 -0.324 RESID 5 (E): CB 34.155 34.155 34.334 -0.179 RESID 5 (E): H 8.580 8.580 9.169 -0.589 RESID 6 (V): N 120.471 120.471 115.926 4.545 RESID 6 (V): HA 4.427 4.427 4.312 0.115 RESID 6 (V): C 174.211 174.211 174.214 -0.003 RESID 6 (V): CA 61.540 61.540 61.148 0.393 RESID 6 (V): CB 32.618 32.618 33.181 -0.563 RESID 6 (V): H 8.588 8.588 8.275 0.313 RESID 7 (E): N 125.816 125.816 124.537 1.279 RESID 7 (E): HA 4.548 4.548 5.322 -0.773 RESID 7 (E): C 174.194 174.194 174.750 -0.556 RESID 7 (E): CA 54.524 54.524 53.910 0.614 RESID 7 (E): CB 33.291 33.291 34.551 -1.260 RESID 7 (E): H 8.820 8.820 8.609 0.211 RESID 8 (A): N 122.882 122.882 123.689 -0.807 RESID 8 (A): HA 5.238 5.238 4.676 0.562 RESID 8 (A): C 175.557 175.557 175.529 0.028 RESID 8 (A): CA 49.950 49.950 50.607 -0.657 RESID 8 (A): CB 22.730 22.730 21.082 1.648 RESID 8 (A): H 8.410 8.410 9.484 -1.074 RESID 9 (A): N 124.110 124.110 128.008 -3.898 RESID 9 (A): HA 4.691 4.691 4.928 -0.237 RESID 9 (A): C 176.300 176.300 176.056 0.244 RESID 9 (A): CA 50.825 50.825 50.123 0.702 RESID 9 (A): CB 21.240 21.240 20.365 0.875 RESID 9 (A): H 8.407 8.407 9.181 -0.774 RESID 10 (V): N 126.780 126.780 126.969 -0.189 RESID 10 (V): HA 4.379 4.379 4.380 -0.001 RESID 10 (V): C 175.717 175.717 175.513 0.204 RESID 10 (V): CA 61.580 61.580 61.900 -0.320 RESID 10 (V): CB 32.209 32.209 31.403 0.806 RESID 10 (V): H 8.860 8.860 7.919 0.941 RESID 11 (S): N 120.868 120.868 123.992 -3.124 RESID 11 (S): HA 4.448 4.448 4.806 -0.358 RESID 11 (S): C 175.498 175.498 174.753 0.745 RESID 11 (S): CA 57.590 57.590 56.615 0.975 RESID 11 (S): CB 64.000 64.000 65.232 -1.232 RESID 11 (S): H 8.478 8.478 8.892 -0.414 RESID 12 (G): N 116.896 116.896 107.006 9.890 RESID 12 (G): C 174.994 174.994 174.709 0.285 RESID 12 (G): CA 47.515 47.515 45.505 2.010 RESID 12 (G): H 9.120 9.120 8.552 0.568 RESID 13 (G): N 108.984 108.984 113.768 -4.784 RESID 13 (G): C 174.440 174.440 173.465 0.975 RESID 13 (G): CA 45.383 45.383 44.959 0.424 RESID 13 (G): H 8.816 8.816 8.047 0.769 RESID 14 (H): N 118.737 118.737 119.005 -0.268 RESID 14 (H): HA 5.458 5.458 5.313 0.145 RESID 14 (H): C 172.243 172.243 172.942 -0.699 RESID 14 (H): CA 54.905 54.905 55.610 -0.705 RESID 14 (H): CB 32.311 32.311 34.199 -1.888 RESID 14 (H): H 8.084 8.084 7.490 0.594 RESID 15 (V): N 120.204 120.204 121.818 -1.614 RESID 15 (V): HA 4.932 4.932 4.753 0.179 RESID 15 (V): C 172.314 172.314 174.033 -1.719 RESID 15 (V): CA 58.540 58.540 60.081 -1.541 RESID 15 (V): CB 34.285 34.285 34.324 -0.039 RESID 15 (V): H 9.369 9.369 9.255 0.114 RESID 16 (T): N 123.685 123.685 126.166 -2.481 RESID 16 (T): HA 5.220 5.220 4.854 0.366 RESID 16 (T): C 174.478 174.478 173.038 1.440 RESID 16 (T): CA 61.481 61.481 62.515 -1.034 RESID 16 (T): CB 70.017 70.017 69.466 0.551 RESID 16 (T): H 8.604 8.604 9.133 -0.529 RESID 17 (L): N 128.958 128.958 129.479 -0.521 RESID 17 (L): HA 5.407 5.407 4.702 0.705 RESID 17 (L): C 174.481 174.481 174.307 0.174 RESID 17 (L): CA 53.999 53.999 54.049 -0.050 RESID 17 (L): CB 44.108 44.108 44.892 -0.784 RESID 17 (L): H 9.627 9.627 9.190 0.437 RESID 18 (Q): N 115.227 115.227 121.969 -6.742 RESID 18 (Q): HA 4.465 4.465 5.113 -0.648 RESID 18 (Q): C 174.042 174.042 174.919 -0.877 RESID 18 (Q): CA 53.725 53.725 54.328 -0.603 RESID 18 (Q): CB 31.767 31.767 34.115 -2.348 RESID 18 (Q): H 8.243 8.243 8.823 -0.580 RESID 19 (G): N 107.795 107.795 109.919 -2.124 RESID 19 (G): C 172.005 172.005 172.498 -0.493 RESID 19 (G): CA 44.485 44.485 44.008 0.477 RESID 19 (G): H 9.100 9.100 9.044 0.056 RESID 20 (V): N 120.951 120.951 127.129 -6.178 RESID 20 (V): HA 4.634 4.634 4.123 0.511 RESID 20 (V): C 175.670 175.670 174.910 0.760 RESID 20 (V): CA 61.380 61.380 62.832 -1.452 RESID 20 (V): CB 33.990 33.990 33.646 0.344 RESID 20 (V): H 8.859 8.859 7.981 0.878 RESID 21 (I): N 129.511 129.511 128.326 1.185 RESID 21 (I): HA 4.443 4.443 4.644 -0.201 RESID 21 (I): C 174.567 174.567 174.996 -0.429 RESID 21 (I): CA 59.883 59.883 59.748 0.134 RESID 21 (I): CB 41.152 41.152 40.654 0.498 RESID 21 (I): H 9.304 9.304 8.761 0.543 RESID 22 (T): N 120.311 120.311 125.414 -5.103 RESID 22 (T): HA 4.479 4.479 5.216 -0.737 RESID 22 (T): C 172.996 172.996 173.585 -0.589 RESID 22 (T): CA 61.647 61.647 62.392 -0.746 RESID 22 (T): CB 70.230 70.230 69.252 0.978 RESID 22 (T): H 8.063 8.063 8.587 -0.524 RESID 23 (A): N 104.959 104.959 130.167 -25.208 RESID 23 (A): HA 5.056 5.056 4.744 0.312 RESID 23 (A): C 177.722 177.722 177.367 0.355 RESID 23 (A): CA 49.963 49.963 50.109 -0.146 RESID 23 (A): CB 22.915 22.915 21.419 1.496 RESID 23 (A): H 9.764 9.764 8.488 1.276 RESID 24 (V): N 113.370 113.370 122.329 -8.959 RESID 24 (V): HA 4.083 4.083 3.928 0.155 RESID 24 (V): C 174.539 174.539 175.451 -0.912 RESID 24 (V): CA 62.339 62.339 63.875 -1.536 RESID 24 (V): CB 31.933 31.933 31.377 0.556 RESID 24 (V): H 8.239 8.239 8.113 0.126 RESID 25 (R): N 116.002 116.002 118.664 -2.662 RESID 25 (R): HA 4.740 4.740 4.452 0.288 RESID 25 (R): C 172.797 172.797 174.611 -1.814 RESID 25 (R): CA 53.284 53.284 54.628 -1.344 RESID 25 (R): CB 33.542 33.542 32.768 0.774 RESID 25 (R): H 7.308 7.308 7.777 -0.469 RESID 26 (D): N 118.075 118.075 121.893 -3.818 RESID 26 (D): HA 4.665 4.665 4.979 -0.314 RESID 26 (D): C 177.721 177.721 175.994 1.727 RESID 26 (D): CA 53.911 53.911 53.743 0.168 RESID 26 (D): CB 41.143 41.143 41.507 -0.364 RESID 26 (D): H 8.301 8.301 8.423 -0.122 RESID 27 (G): N 106.966 106.966 109.905 -2.939 RESID 27 (G): C 170.472 170.472 172.100 -1.628 RESID 27 (G): CA 46.213 46.213 45.325 0.888 RESID 27 (G): H 8.276 8.276 8.850 -0.574 RESID 28 (A): N 122.805 122.805 123.243 -0.438 RESID 28 (A): HA 4.898 4.898 5.052 -0.154 RESID 28 (A): C 176.720 176.720 175.615 1.105 RESID 28 (A): CA 50.756 50.756 50.854 -0.098 RESID 28 (A): CB 21.482 21.482 21.758 -0.276 RESID 28 (A): H 8.065 8.065 8.122 -0.057 RESID 29 (G): N 106.538 106.538 107.025 -0.487 RESID 29 (G): C 172.866 172.866 170.894 1.972 RESID 29 (G): CA 45.538 45.538 43.141 2.397 RESID 29 (G): H 7.654 7.654 8.821 -1.167 RESID 30 (S): N 116.216 116.216 113.285 2.931 RESID 30 (S): HA 5.564 5.564 4.599 0.965 RESID 30 (S): C 172.216 172.216 172.657 -0.441 RESID 30 (S): CA 57.505 57.505 56.577 0.928 RESID 30 (S): CB 66.321 66.321 65.673 0.648 RESID 30 (S): H 9.185 9.185 7.791 1.394 RESID 31 (Y): N 118.467 118.467 116.963 1.504 RESID 31 (Y): HA 6.035 6.035 5.093 0.942 RESID 31 (Y): C 174.138 174.138 173.782 0.356 RESID 31 (Y): CA 55.806 55.806 56.436 -0.630 RESID 31 (Y): CB 43.091 43.091 41.452 1.639 RESID 31 (Y): H 9.215 9.215 8.701 0.514 RESID 32 (K): N 121.086 121.086 119.806 1.280 RESID 32 (K): HA 4.772 4.772 4.976 -0.204 RESID 32 (K): C 173.750 173.750 174.190 -0.440 RESID 32 (K): CA 56.495 56.495 55.411 1.084 RESID 32 (K): CB 35.800 35.800 34.840 0.960 RESID 32 (K): H 8.904 8.904 9.365 -0.461 RESID 33 (L): N 128.296 128.296 127.071 1.225 RESID 33 (L): HA 5.329 5.329 5.108 0.221 RESID 33 (L): C 173.389 173.389 174.122 -0.733 RESID 33 (L): CA 53.547 53.547 52.843 0.704 RESID 33 (L): CB 45.460 45.460 45.066 0.394 RESID 33 (L): H 9.663 9.663 9.017 0.646 RESID 34 (A): N 129.791 129.791 129.980 -0.189 RESID 34 (A): HA 5.419 5.419 5.112 0.307 RESID 34 (A): C 176.313 176.313 175.275 1.038 RESID 34 (A): CA 50.605 50.605 50.216 0.389 RESID 34 (A): CB 21.237 21.237 22.291 -1.054 RESID 34 (A): H 9.044 9.044 9.231 -0.187 RESID 35 (V): N 124.532 124.532 123.908 0.624 RESID 35 (V): HA 4.844 4.844 4.562 0.282 RESID 35 (V): C 173.511 173.511 174.432 -0.921 RESID 35 (V): CA 61.113 61.113 61.031 0.082 RESID 35 (V): CB 35.152 35.152 34.629 0.523 RESID 35 (V): H 9.332 9.332 8.481 0.851 RESID 36 (D): N 127.077 127.077 126.797 0.280 RESID 36 (D): HA 5.560 5.560 5.146 0.413 RESID 36 (D): C 174.146 174.146 174.440 -0.294 RESID 36 (D): CA 53.219 53.219 53.758 -0.539 RESID 36 (D): CB 44.387 44.387 43.456 0.931 RESID 36 (D): H 9.169 9.169 9.146 0.023 RESID 37 (K): N 122.568 122.568 126.267 -3.699 RESID 37 (K): HA 4.673 4.673 5.514 -0.841 RESID 37 (K): C 173.710 173.710 174.662 -0.952 RESID 37 (K): CA 54.410 54.410 54.613 -0.203 RESID 37 (K): CB 34.907 34.907 35.752 -0.845 RESID 37 (K): H 8.665 8.665 8.389 0.276 RESID 38 (A): N 130.221 130.221 128.772 1.449 RESID 38 (A): HA 4.983 4.983 5.055 -0.072 RESID 38 (A): C 176.141 176.141 175.095 1.046 RESID 38 (A): CA 51.093 51.093 51.495 -0.402 RESID 38 (A): CB 21.778 21.778 21.672 0.106 RESID 38 (A): H 8.798 8.798 9.125 -0.327 RESID 39 (G): N 109.328 109.328 109.589 -0.261 RESID 39 (G): C 174.208 174.208 174.264 -0.056 RESID 39 (G): CA 44.645 44.645 44.516 0.129 RESID 39 (G): H 7.851 7.851 8.560 -0.709 RESID 40 (A): N 125.088 125.088 121.931 3.157 RESID 40 (A): HA 4.051 4.051 4.195 -0.144 RESID 40 (A): C 178.917 178.917 178.800 0.117 RESID 40 (A): CA 54.841 54.841 54.468 0.373 RESID 40 (A): CB 18.293 18.293 18.579 -0.286 RESID 40 (A): H 8.766 8.766 8.404 0.362 RESID 41 (A): N 117.569 117.569 119.817 -2.248 RESID 41 (A): HA 4.419 4.419 4.445 -0.026 RESID 41 (A): C 177.136 177.136 177.963 -0.827 RESID 41 (A): CA 51.929 51.929 51.627 0.302 RESID 41 (A): CB 18.774 18.774 19.230 -0.456 RESID 41 (A): H 8.300 8.300 8.070 0.230 RESID 42 (G): N 106.796 106.796 106.411 0.385 RESID 42 (G): C 173.379 173.379 172.074 1.305 RESID 42 (G): CA 44.336 44.336 44.391 -0.055 RESID 42 (G): H 7.577 7.577 7.527 0.050 RESID 43 (T): N 116.541 116.541 112.576 3.965 RESID 43 (T): HA 5.263 5.263 5.277 -0.014 RESID 43 (T): C 174.244 174.244 174.198 0.046 RESID 43 (T): CA 61.137 61.137 60.439 0.698 RESID 43 (T): CB 70.759 70.759 70.743 0.016 RESID 43 (T): H 8.526 8.526 8.228 0.298 RESID 44 (S): N 120.903 120.903 121.426 -0.523 RESID 44 (S): HA 4.759 4.759 4.696 0.063 RESID 44 (S): C 172.241 172.241 173.459 -1.218 RESID 44 (S): CA 57.340 57.340 57.788 -0.448 RESID 44 (S): CB 65.568 65.568 65.531 0.037 RESID 44 (S): H 8.904 8.904 8.860 0.044 RESID 45 (R): N 124.546 124.546 124.770 -0.224 RESID 45 (R): HA 5.489 5.489 4.669 0.820 RESID 45 (R): C 175.520 175.520 175.713 -0.193 RESID 45 (R): CA 55.101 55.101 55.609 -0.508 RESID 45 (R): CB 32.760 32.760 30.944 1.816 RESID 45 (R): H 8.579 8.579 8.610 -0.031 RESID 46 (I): N 127.920 127.920 128.996 -1.076 RESID 46 (I): HA 4.460 4.460 4.322 0.138 RESID 46 (I): C 174.450 174.450 174.416 0.034 RESID 46 (I): CA 60.220 60.220 60.661 -0.441 RESID 46 (I): CB 41.290 41.290 40.580 0.710 RESID 46 (I): H 9.344 9.344 8.535 0.809 RESID 47 (K): N 126.061 126.061 128.418 -2.357 RESID 47 (K): HA 5.514 5.514 4.799 0.715 RESID 47 (K): C 175.790 175.790 174.906 0.884 RESID 47 (K): CA 54.870 54.870 55.541 -0.671 RESID 47 (K): CB 35.386 35.386 34.177 1.209 RESID 47 (K): H 8.734 8.734 8.602 0.132 RESID 48 (Q): N 122.633 122.633 125.409 -2.776 RESID 48 (Q): HA 4.669 4.669 4.657 0.012 RESID 48 (Q): C 173.659 173.659 173.616 0.043 RESID 48 (Q): CA 54.895 54.895 55.055 -0.160 RESID 48 (Q): CB 33.072 33.072 32.950 0.122 RESID 48 (Q): H 9.228 9.228 9.110 0.118 RESID 49 (A): N 125.634 125.634 125.718 -0.084 RESID 49 (A): HA 4.544 4.544 5.320 -0.776 RESID 49 (A): C 175.881 175.881 176.156 -0.275 RESID 49 (A): CA 50.993 50.993 51.203 -0.210 RESID 49 (A): CB 22.620 22.620 21.618 1.002 RESID 49 (A): H 8.557 8.557 8.492 0.065 RESID 50 (G): N 105.483 105.483 109.043 -3.560 RESID 50 (G): C 170.217 170.217 171.597 -1.380 RESID 50 (G): CA 45.670 45.670 46.221 -0.551 RESID 50 (G): H 6.865 6.865 8.672 -1.807 RESID 51 (A): N 122.908 122.908 121.945 0.963 RESID 51 (A): HA 5.265 5.265 4.810 0.455 RESID 51 (A): C 176.793 176.793 175.113 1.680 RESID 51 (A): CA 50.736 50.736 50.802 -0.066 RESID 51 (A): CB 21.840 21.840 21.713 0.127 RESID 51 (A): H 8.522 8.522 8.073 0.449 RESID 52 (F): N 115.156 115.156 120.338 -5.182 RESID 52 (F): HA 5.106 5.106 4.882 0.224 RESID 52 (F): C 172.832 172.832 173.788 -0.956 RESID 52 (F): CA 56.890 56.890 56.699 0.191 RESID 52 (F): CB 42.428 42.428 42.647 -0.219 RESID 52 (F): H 8.191 8.191 8.955 -0.764 RESID 53 (T): N 116.180 116.180 114.937 1.243 RESID 53 (T): HA 4.631 4.631 4.547 0.084 RESID 53 (T): C 172.769 172.769 173.148 -0.379 RESID 53 (T): CA 61.610 61.610 60.944 0.666 RESID 53 (T): CB 70.736 70.736 68.586 2.150 RESID 53 (T): H 8.650 8.650 6.666 1.984 RESID 54 (A): N 127.969 127.969 128.652 -0.683 RESID 54 (A): HA 4.748 4.748 4.788 -0.040 RESID 54 (A): C 176.369 176.369 175.038 1.331 RESID 54 (A): CA 51.397 51.397 50.379 1.018 RESID 54 (A): CB 22.010 22.010 22.349 -0.339 RESID 54 (A): H 9.353 9.353 8.732 0.621 RESID 55 (I): N 123.326 123.326 121.228 2.098 RESID 55 (I): HA 4.391 4.391 4.279 0.112 RESID 55 (I): C 176.079 176.079 175.644 0.435 RESID 55 (I): CA 59.138 59.138 59.817 -0.679 RESID 55 (I): CB 39.451 39.451 40.463 -1.012 RESID 55 (I): H 7.856 7.856 8.665 -0.809 RESID 56 (A): N 130.280 130.280 128.416 1.864 RESID 56 (A): HA 3.493 3.493 4.379 -0.886 RESID 56 (A): C 177.405 177.405 177.716 -0.311 RESID 56 (A): CA 54.156 54.156 52.423 1.733 RESID 56 (A): CB 18.871 18.871 18.769 0.102 RESID 56 (A): H 9.104 9.104 8.467 0.637 RESID 57 (E): N 113.081 113.081 119.238 -6.157 RESID 57 (E): HA 3.614 3.614 3.778 -0.164 RESID 57 (E): C 174.959 174.959 175.429 -0.470 RESID 57 (E): CA 58.080 58.080 57.639 0.442 RESID 57 (E): CB 27.141 27.141 28.213 -1.073 RESID 57 (E): H 9.007 9.007 8.807 0.200 RESID 58 (Q): N 119.796 119.796 117.560 2.236 RESID 58 (Q): HA 4.519 4.519 4.675 -0.156 RESID 58 (Q): C 175.217 175.217 174.833 0.384 RESID 58 (Q): CA 54.379 54.379 53.904 0.475 RESID 58 (Q): CB 30.102 30.102 31.982 -1.880 RESID 58 (Q): H 8.061 8.061 7.786 0.275 RESID 59 (R): N 124.810 124.810 122.820 1.990 RESID 59 (R): HA 4.286 4.286 4.475 -0.189 RESID 59 (R): C 176.396 176.396 175.711 0.685 RESID 59 (R): CA 56.810 56.810 55.315 1.495 RESID 59 (R): CB 30.906 30.906 30.639 0.267 RESID 59 (R): H 8.486 8.486 8.539 -0.053 RESID 60 (V): N 127.238 127.238 127.812 -0.574 RESID 60 (V): HA 4.319 4.319 4.366 -0.047 RESID 60 (V): C 174.543 174.543 175.064 -0.521 RESID 60 (V): CA 61.227 61.227 60.858 0.369 RESID 60 (V): CB 34.177 34.177 33.220 0.957 RESID 60 (V): H 9.033 9.033 9.061 -0.028 RESID 61 (T): N 120.913 120.913 123.767 -2.854 RESID 61 (T): HA 5.096 5.096 4.625 0.471 RESID 61 (T): C 174.645 174.645 173.540 1.105 RESID 61 (T): CA 60.686 60.686 62.102 -1.416 RESID 61 (T): CB 69.710 69.710 69.553 0.157 RESID 61 (T): H 8.340 8.340 8.611 -0.271 RESID 62 (V): N 117.650 117.650 126.157 -8.507 RESID 62 (V): HA 4.294 4.294 4.114 0.180 RESID 62 (V): C 174.530 174.530 174.862 -0.332 RESID 62 (V): CA 58.641 58.641 61.013 -2.372 RESID 62 (V): CB 34.263 34.263 34.573 -0.310 RESID 62 (V): H 8.658 8.658 9.014 -0.356 RESID 63 (G): N 107.924 107.924 113.659 -5.735 RESID 63 (G): C 172.475 172.475 173.566 -1.091 RESID 63 (G): CA 43.668 43.668 44.622 -0.954 RESID 63 (G): H 7.857 7.857 8.559 -0.702 RESID 64 (N): N 116.073 116.073 120.475 -4.402 RESID 64 (N): HA 4.530 4.530 4.678 -0.148 RESID 64 (N): C 173.307 173.307 174.794 -1.487 RESID 64 (N): CA 55.380 55.380 52.995 2.385 RESID 64 (N): CB 39.159 39.159 38.276 0.883 RESID 64 (N): H 8.933 8.933 8.320 0.613 RESID 65 (V): N 126.612 126.612 123.544 3.068 RESID 65 (V): HA 4.238 4.238 4.558 -0.320 RESID 65 (V): C 173.538 173.538 174.002 -0.464 RESID 65 (V): CA 61.970 61.970 60.281 1.689 RESID 65 (V): CB 33.829 33.829 35.320 -1.491 RESID 65 (V): H 8.548 8.548 8.281 0.267 RESID 66 (V): N 127.886 127.886 125.324 2.562 RESID 66 (V): HA 4.990 4.990 4.583 0.407 RESID 66 (V): C 175.271 175.271 175.435 -0.164 RESID 66 (V): CA 61.360 61.360 61.169 0.191 RESID 66 (V): CB 32.923 32.923 33.325 -0.402 RESID 66 (V): H 8.364 8.364 8.273 0.091 RESID 67 (L): N 126.454 126.454 126.690 -0.236 RESID 67 (L): HA 4.955 4.955 4.746 0.209 RESID 67 (L): C 176.547 176.547 176.432 0.115 RESID 67 (L): CA 52.492 52.492 51.799 0.693 RESID 67 (L): CB 46.685 46.685 43.284 3.401 RESID 67 (L): H 9.050 9.050 9.054 -0.004 RESID 68 (D): N 119.799 119.799 119.258 0.541 RESID 68 (D): HA 4.609 4.609 4.581 0.028 RESID 68 (D): C 176.247 176.247 175.482 0.765 RESID 68 (D): CA 55.492 55.492 53.697 1.796 RESID 68 (D): CB 40.566 40.566 40.667 -0.101 RESID 68 (D): H 8.722 8.722 8.487 0.235 RESID 69 (Y): N 123.398 123.398 125.555 -2.157 RESID 69 (Y): HA 4.651 4.651 4.424 0.227 RESID 69 (Y): C 174.253 174.253 174.323 -0.070 RESID 69 (Y): CA 57.767 57.767 59.404 -1.637 RESID 69 (Y): CB 40.067 40.067 38.739 1.328 RESID 69 (Y): H 8.603 8.603 7.780 0.823 RESID 70 (S): N 121.308 121.308 123.785 -2.477 RESID 70 (S): HA 4.059 4.059 4.277 -0.218 RESID 70 (S): C 174.851 174.851 174.534 0.317 RESID 70 (S): CA 56.341 56.341 56.574 -0.233 RESID 70 (S): CB 64.634 64.634 65.637 -1.003 RESID 70 (S): H 6.749 6.749 8.495 -1.746 RESID 71 (S): N 122.764 122.764 122.138 0.626 RESID 71 (S): HA 4.221 4.221 4.246 -0.025 RESID 71 (S): C 174.098 174.098 174.687 -0.589 RESID 71 (S): CA 60.326 60.326 60.680 -0.354 RESID 71 (S): CB 62.814 62.814 62.957 -0.143 RESID 71 (S): H 8.907 8.907 8.361 0.546 RESID 72 (A): N 122.199 122.199 122.748 -0.549 RESID 72 (A): HA 4.320 4.320 4.394 -0.074 RESID 72 (A): C 177.749 177.749 176.603 1.146 RESID 72 (A): CA 52.283 52.283 51.819 0.464 RESID 72 (A): CB 18.950 18.950 18.618 0.332 RESID 72 (A): H 7.869 7.869 7.693 0.176 RESID 73 (N): N 116.297 116.297 117.113 -0.816 RESID 73 (N): HA 5.076 5.076 4.563 0.513 RESID 73 (N): C 173.794 173.794 174.333 -0.539 RESID 73 (N): CA 51.612 51.612 52.447 -0.835 RESID 73 (N): CB 40.647 40.647 39.861 0.786 RESID 73 (N): H 7.265 7.265 7.449 -0.184 RESID 74 (R): N 118.937 118.937 122.383 -3.446 RESID 74 (R): HA 4.684 4.684 4.462 0.222 RESID 74 (R): C 174.943 174.943 174.094 0.849 RESID 74 (R): CA 54.523 54.523 53.992 0.530 RESID 74 (R): CB 32.331 32.331 29.802 2.529 RESID 74 (R): H 8.529 8.529 8.240 0.289 RESID 75 (Y): N 122.282 122.282 124.202 -1.920 RESID 75 (Y): HA 5.159 5.159 5.254 -0.095 RESID 75 (Y): C 173.593 173.593 174.350 -0.757 RESID 75 (Y): CA 57.080 57.080 56.511 0.569 RESID 75 (Y): CB 41.202 41.202 40.172 1.030 RESID 75 (Y): H 8.691 8.691 8.392 0.299 RESID 76 (A): N 122.606 122.606 124.981 -2.375 RESID 76 (A): HA 4.788 4.788 4.947 -0.159 RESID 76 (A): C 175.765 175.765 174.785 0.980 RESID 76 (A): CA 50.543 50.543 49.980 0.563 RESID 76 (A): CB 23.070 23.070 22.939 0.131 RESID 76 (A): H 8.688 8.688 9.300 -0.612 RESID 77 (A): N 119.325 119.325 120.665 -1.340 RESID 77 (A): HA 5.488 5.488 5.440 0.048 RESID 77 (A): C 174.473 174.473 175.593 -1.120 RESID 77 (A): CA 51.813 51.813 51.026 0.786 RESID 77 (A): CB 24.137 24.137 22.779 1.358 RESID 77 (A): H 8.584 8.584 8.117 0.467 RESID 78 (R): N 122.822 122.822 118.647 4.175 RESID 78 (R): HA 4.938 4.938 5.491 -0.553 RESID 78 (R): C 173.170 173.170 173.774 -0.604 RESID 78 (R): CA 54.890 54.890 54.843 0.048 RESID 78 (R): CB 34.467 34.467 32.391 2.076 RESID 78 (R): H 8.807 8.807 9.164 -0.357 RESID 79 (L): N 130.548 130.548 127.399 3.149 RESID 79 (L): HA 5.440 5.440 5.287 0.153 RESID 79 (L): C 173.434 173.434 174.587 -1.153 RESID 79 (L): CA 53.186 53.186 53.398 -0.211 RESID 79 (L): CB 45.369 45.369 45.543 -0.174 RESID 79 (L): H 9.055 9.055 9.005 0.050 RESID 80 (D): N 125.928 125.928 128.342 -2.414 RESID 80 (D): HA 5.480 5.480 5.456 0.024 RESID 80 (D): C 175.805 175.805 175.472 0.333 RESID 80 (D): CA 53.794 53.794 54.247 -0.453 RESID 80 (D): CB 44.119 44.119 42.630 1.489 RESID 80 (D): H 9.251 9.251 9.167 0.084 RESID 81 (V): N 123.295 123.295 125.621 -2.326 RESID 81 (V): HA 4.843 4.843 4.523 0.320 RESID 81 (V): C 174.136 174.136 174.674 -0.538 RESID 81 (V): CA 61.438 61.438 61.567 -0.129 RESID 81 (V): CB 35.299 35.299 32.098 3.201 RESID 81 (V): H 8.947 8.947 8.887 0.060 RESID 82 (S): N 122.698 122.698 123.735 -1.037 RESID 82 (S): HA 5.380 5.380 5.329 0.051 RESID 82 (S): C 173.016 173.016 173.371 -0.355 RESID 82 (S): CA 57.195 57.195 56.425 0.770 RESID 82 (S): CB 64.477 64.477 64.477 0.000 RESID 82 (S): H 9.026 9.026 8.797 0.229 RESID 83 (F): N 127.305 127.305 128.039 -0.734 RESID 83 (F): HA 4.781 4.781 4.916 -0.135 RESID 83 (F): C 174.741 174.741 175.510 -0.769 RESID 83 (F): CA 57.376 57.376 57.574 -0.198 RESID 83 (F): CB 42.094 42.094 41.274 0.820 RESID 83 (F): H 9.012 9.012 8.878 0.134 RESID 84 (G): N 117.337 117.337 116.629 0.708 RESID 84 (G): C 175.295 175.295 175.141 0.154 RESID 84 (G): CA 47.086 47.086 46.632 0.454 RESID 84 (G): H 8.784 8.784 8.535 0.249 RESID 85 (S): N 120.553 120.553 119.340 1.213 RESID 85 (S): HA 4.383 4.383 4.508 -0.125 RESID 85 (S): C 173.796 173.796 174.487 -0.691 RESID 85 (S): CA 59.095 59.095 58.306 0.790 RESID 85 (S): CB 63.360 63.360 64.170 -0.810 RESID 85 (S): H 8.687 8.687 8.353 0.334 RESID 86 (V): N 121.297 121.297 122.968 -1.671 RESID 86 (V): HA 4.504 4.504 4.282 0.222 RESID 86 (V): C 174.888 174.888 174.061 0.827 RESID 86 (V): CA 61.610 61.610 61.135 0.475 RESID 86 (V): CB 34.210 34.210 33.318 0.892 RESID 86 (V): H 7.963 7.963 7.720 0.243 RESID 87 (T): N 119.631 119.631 124.066 -4.435 RESID 87 (T): HA 5.551 5.551 5.407 0.144 RESID 87 (T): C 174.271 174.271 173.524 0.747 RESID 87 (T): CA 60.550 60.550 61.873 -1.323 RESID 87 (T): CB 71.350 71.350 69.972 1.377 RESID 87 (T): H 8.302 8.302 8.454 -0.152 RESID 88 (I): N 118.811 118.811 121.684 -2.873 RESID 88 (I): HA 4.858 4.858 4.850 0.008 RESID 88 (I): C 174.300 174.300 173.599 0.701 RESID 88 (I): CA 59.380 59.380 59.235 0.145 RESID 88 (I): CB 43.170 43.170 42.177 0.993 RESID 88 (I): H 8.986 8.986 8.721 0.265 RESID 89 (Q): N 120.806 120.806 119.010 1.796 RESID 89 (Q): HA 5.814 5.814 5.608 0.206 RESID 89 (Q): C 175.021 175.021 174.669 0.352 RESID 89 (Q): CA 54.171 54.171 54.394 -0.223 RESID 89 (Q): CB 34.262 34.262 32.676 1.585 RESID 89 (Q): H 8.481 8.481 8.433 0.048 RESID 90 (C): N 118.531 118.531 116.584 1.947 RESID 90 (C): HA 5.010 5.010 4.980 0.030 RESID 90 (C): C 172.402 172.402 173.011 -0.609 RESID 90 (C): CA 54.874 54.874 57.027 -2.153 RESID 90 (C): CB 50.267 50.267 31.142 19.125 RESID 90 (C): H 9.151 9.151 8.916 0.235 RESID 91 (N): N 116.449 116.449 118.690 -2.241 RESID 91 (N): HA 5.615 5.615 5.437 0.178 RESID 91 (N): C 174.994 174.994 173.843 1.151 RESID 91 (N): CA 52.484 52.484 52.146 0.338 RESID 91 (N): CB 43.331 43.331 41.507 1.825 RESID 91 (N): H 8.791 8.791 8.293 0.498 RESID 92 (L): N 123.391 123.391 123.068 0.323 RESID 92 (L): HA 4.286 4.286 4.459 -0.173 RESID 92 (L): C 176.188 176.188 176.203 -0.015 RESID 92 (L): CA 54.863 54.863 55.051 -0.188 RESID 92 (L): CB 45.064 45.064 43.287 1.777 RESID 92 (L): H 8.597 8.597 8.573 0.024 RESID 93 (D): N 129.020 129.020 128.108 0.912 RESID 93 (D): HA 5.160 5.160 4.919 0.241 RESID 93 (D): C 175.761 175.761 175.682 0.079 RESID 93 (D): CA 50.948 50.948 52.532 -1.584 RESID 93 (D): CB 41.136 41.136 41.421 -0.285 RESID 93 (D): H 9.146 9.146 8.761 0.385 RESID 94 (P): HA 4.304 4.304 4.554 -0.250 RESID 94 (P): C 178.637 178.637 178.214 0.423 RESID 94 (P): CA 64.830 64.830 64.687 0.143 RESID 94 (P): CB 32.579 32.579 32.205 0.374 RESID 95 (E): N 116.747 116.747 117.316 -0.569 RESID 95 (E): HA 4.223 4.223 4.229 -0.006 RESID 95 (E): C 177.994 177.994 176.695 1.299 RESID 95 (E): CA 57.773 57.773 57.473 0.300 RESID 95 (E): CB 29.084 29.084 28.938 0.146 RESID 95 (E): H 8.358 8.358 8.572 -0.214 RESID 96 (T): N 109.182 109.182 109.062 0.120 RESID 96 (T): HA 4.169 4.169 4.455 -0.286 RESID 96 (T): C 175.238 175.238 176.025 -0.787 RESID 96 (T): CA 63.038 63.038 62.733 0.305 RESID 96 (T): CB 69.640 69.640 69.531 0.109 RESID 96 (T): H 7.951 7.951 7.892 0.059 RESID 97 (V): N 121.118 121.118 122.586 -1.468 RESID 97 (V): HA 3.770 3.770 3.751 0.019 RESID 97 (V): C 174.851 174.851 176.574 -1.723 RESID 97 (V): CA 63.272 63.272 65.310 -2.038 RESID 97 (V): CB 30.627 30.627 31.324 -0.697 RESID 97 (V): H 7.175 7.175 7.385 -0.209 RESID 98 (K): N 123.245 123.245 119.239 4.006 RESID 98 (K): HA 4.385 4.385 4.197 0.188 RESID 98 (K): C 175.612 175.612 176.161 -0.549 RESID 98 (K): CA 55.812 55.812 56.793 -0.981 RESID 98 (K): CB 33.804 33.804 30.522 3.282 RESID 98 (K): H 7.712 7.712 8.284 -0.572 RESID 99 (L): N 122.457 122.457 117.105 5.352 RESID 99 (L): HA 4.123 4.123 3.649 0.474 RESID 99 (L): C 177.160 177.160 175.294 1.866 RESID 99 (L): CA 55.309 55.309 55.335 -0.026 RESID 99 (L): CB 42.319 42.319 39.557 2.762 RESID 99 (L): H 8.110 8.110 8.419 -0.309 RESID 100 (E): N 120.800 120.800 118.776 2.024 RESID 100 (E): HA 4.151 4.151 4.080 0.071 RESID 100 (E): C 176.070 176.070 174.814 1.256 RESID 100 (E): CA 56.740 56.740 56.575 0.166 RESID 100 (E): CB 30.060 30.060 31.071 -1.011 RESID 100 (E): H 8.340 8.340 7.568 0.772 N HA C CA CB H RESID 3 (Q): -0.807 -0.025 ----- 0.259 0.233 -0.694 RESID 4 (C): -4.192 0.141 -1.796 -3.030 14.434 0.357 RESID 5 (E): -3.321 -0.241 -0.404 -0.324 -0.179 -0.589 RESID 6 (V): 4.545 0.115 -0.003 0.393 -0.563 0.313 RESID 7 (E): 1.279 -0.773 -0.556 0.614 -1.260 0.211 RESID 8 (A): -0.807 0.562 0.028 -0.657 1.648 -1.074 RESID 9 (A): -3.898 -0.237 0.244 0.702 0.875 -0.774 RESID 10 (V): -0.189 -0.001 0.204 -0.320 0.806 0.941 RESID 11 (S): -3.124 -0.358 0.745 0.975 -1.232 -0.414 RESID 12 (G): 9.890 ----- 0.285 2.010 ----- 0.568 RESID 13 (G): -4.784 ----- 0.975 0.424 ----- 0.769 RESID 14 (H): -0.268 0.145 -0.699 -0.705 -1.888 0.594 RESID 15 (V): -1.614 0.179 -1.719 -1.541 -0.039 0.114 RESID 16 (T): -2.481 0.366 1.440 -1.034 0.551 -0.529 RESID 17 (L): -0.521 0.705 0.174 -0.050 -0.784 0.437 RESID 18 (Q): -6.742 -0.648 -0.877 -0.603 -2.348 -0.580 RESID 19 (G): -2.124 ----- -0.493 0.477 ----- 0.056 RESID 20 (V): -6.178 0.511 0.760 -1.452 0.344 0.878 RESID 21 (I): 1.185 -0.201 -0.429 0.134 0.498 0.543 RESID 22 (T): -5.103 -0.737 -0.589 -0.746 0.978 -0.524 RESID 23 (A): -25.208 0.312 0.355 -0.146 1.496 1.276 RESID 24 (V): -8.959 0.155 -0.912 -1.536 0.556 0.126 RESID 25 (R): -2.662 0.288 -1.814 -1.344 0.774 -0.469 RESID 26 (D): -3.818 -0.314 1.727 0.168 -0.364 -0.122 RESID 27 (G): -2.939 ----- -1.628 0.888 ----- -0.574 RESID 28 (A): -0.438 -0.154 1.105 -0.098 -0.276 -0.057 RESID 29 (G): -0.487 ----- 1.972 2.397 ----- -1.167 RESID 30 (S): 2.931 0.965 -0.441 0.928 0.648 1.394 RESID 31 (Y): 1.504 0.942 0.356 -0.630 1.639 0.514 RESID 32 (K): 1.280 -0.204 -0.440 1.084 0.960 -0.461 RESID 33 (L): 1.225 0.221 -0.733 0.704 0.394 0.646 RESID 34 (A): -0.189 0.307 1.038 0.389 -1.054 -0.187 RESID 35 (V): 0.624 0.282 -0.921 0.082 0.523 0.851 RESID 36 (D): 0.280 0.413 -0.294 -0.539 0.931 0.023 RESID 37 (K): -3.699 -0.841 -0.952 -0.203 -0.845 0.276 RESID 38 (A): 1.449 -0.072 1.046 -0.402 0.106 -0.327 RESID 39 (G): -0.261 ----- -0.056 0.129 ----- -0.709 RESID 40 (A): 3.157 -0.144 0.117 0.373 -0.286 0.362 RESID 41 (A): -2.248 -0.026 -0.827 0.302 -0.456 0.230 RESID 42 (G): 0.385 ----- 1.305 -0.055 ----- 0.050 RESID 43 (T): 3.965 -0.014 0.046 0.698 0.016 0.298 RESID 44 (S): -0.523 0.063 -1.218 -0.448 0.037 0.044 RESID 45 (R): -0.224 0.820 -0.193 -0.508 1.816 -0.031 RESID 46 (I): -1.076 0.138 0.034 -0.441 0.710 0.809 RESID 47 (K): -2.357 0.715 0.884 -0.671 1.209 0.132 RESID 48 (Q): -2.776 0.012 0.043 -0.160 0.122 0.118 RESID 49 (A): -0.084 -0.776 -0.275 -0.210 1.002 0.065 RESID 50 (G): -3.560 ----- -1.380 -0.551 ----- -1.807 RESID 51 (A): 0.963 0.455 1.680 -0.066 0.127 0.449 RESID 52 (F): -5.182 0.224 -0.956 0.191 -0.219 -0.764 RESID 53 (T): 1.243 0.084 -0.379 0.666 2.150 1.984 RESID 54 (A): -0.683 -0.040 1.331 1.018 -0.339 0.621 RESID 55 (I): 2.098 0.112 0.435 -0.679 -1.012 -0.809 RESID 56 (A): 1.864 -0.886 -0.311 1.733 0.102 0.637 RESID 57 (E): -6.157 -0.164 -0.470 0.442 -1.073 0.200 RESID 58 (Q): 2.236 -0.156 0.384 0.475 -1.880 0.275 RESID 59 (R): 1.990 -0.189 0.685 1.495 0.267 -0.053 RESID 60 (V): -0.574 -0.047 -0.521 0.369 0.957 -0.028 RESID 61 (T): -2.854 0.471 1.105 -1.416 0.157 -0.271 RESID 62 (V): -8.507 0.180 -0.332 -2.372 -0.310 -0.356 RESID 63 (G): -5.735 ----- -1.091 -0.954 ----- -0.702 RESID 64 (N): -4.402 -0.148 -1.487 2.385 0.883 0.613 RESID 65 (V): 3.068 -0.320 -0.464 1.689 -1.491 0.267 RESID 66 (V): 2.562 0.407 -0.164 0.191 -0.402 0.091 RESID 67 (L): -0.236 0.209 0.115 0.693 3.401 -0.004 RESID 68 (D): 0.541 0.028 0.765 1.796 -0.101 0.235 RESID 69 (Y): -2.157 0.227 -0.070 -1.637 1.328 0.823 RESID 70 (S): -2.477 -0.218 0.317 -0.233 -1.003 -1.746 RESID 71 (S): 0.626 -0.025 -0.589 -0.354 -0.143 0.546 RESID 72 (A): -0.549 -0.074 1.146 0.464 0.332 0.176 RESID 73 (N): -0.816 0.513 -0.539 -0.835 0.786 -0.184 RESID 74 (R): -3.446 0.222 0.849 0.530 2.529 0.289 RESID 75 (Y): -1.920 -0.095 -0.757 0.569 1.030 0.299 RESID 76 (A): -2.375 -0.159 0.980 0.563 0.131 -0.612 RESID 77 (A): -1.340 0.048 -1.120 0.786 1.358 0.467 RESID 78 (R): 4.175 -0.553 -0.604 0.048 2.076 -0.357 RESID 79 (L): 3.149 0.153 -1.153 -0.211 -0.174 0.050 RESID 80 (D): -2.414 0.024 0.333 -0.453 1.489 0.084 RESID 81 (V): -2.326 0.320 -0.538 -0.129 3.201 0.060 RESID 82 (S): -1.037 0.051 -0.355 0.770 0.000 0.229 RESID 83 (F): -0.734 -0.135 -0.769 -0.198 0.820 0.134 RESID 84 (G): 0.708 ----- 0.154 0.454 ----- 0.249 RESID 85 (S): 1.213 -0.125 -0.691 0.790 -0.810 0.334 RESID 86 (V): -1.671 0.222 0.827 0.475 0.892 0.243 RESID 87 (T): -4.435 0.144 0.747 -1.323 1.377 -0.152 RESID 88 (I): -2.873 0.008 0.701 0.145 0.993 0.265 RESID 89 (Q): 1.796 0.206 0.352 -0.223 1.585 0.048 RESID 90 (C): 1.947 0.030 -0.609 -2.153 19.125 0.235 RESID 91 (N): -2.241 0.178 1.151 0.338 1.825 0.498 RESID 92 (L): 0.323 -0.173 -0.015 -0.188 1.777 0.024 RESID 93 (D): 0.912 0.241 0.079 -1.584 -0.285 0.385 RESID 94 (P): ----- -0.250 0.423 0.143 0.374 ----- RESID 95 (E): -0.569 -0.006 1.299 0.300 0.146 -0.214 RESID 96 (T): 0.120 -0.286 -0.787 0.305 0.109 0.059 RESID 97 (V): -1.468 0.019 -1.723 -2.038 -0.697 -0.209 RESID 98 (K): 4.006 0.188 -0.549 -0.981 3.282 -0.572 RESID 99 (L): 5.352 0.474 1.866 -0.026 2.762 -0.309 RESID 100 (E): 2.024 0.071 1.256 0.166 -1.011 0.772 DATA CS_STAT_INFO N RMS: 3.996 ppm Count: 98 Average Difference: 1.011 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 109 Average Difference: -0.085 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 98 Average Difference: 0.058 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 99 Average Difference: 0.045 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 2.808 ppm Count: 89 Average Difference: -0.780 +/- 2.713 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 98 Average Difference: -0.057 +/- 0.591 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 120.245 2.835 RESID 2 (V): HA 4.678 4.678 4.173 0.505 RESID 2 (V): C 171.871 171.871 175.140 -3.269 RESID 2 (V): CA 59.500 59.500 61.605 -2.106 RESID 2 (V): CB 34.185 34.185 32.833 1.352 RESID 2 (V): H 8.041 8.041 7.879 0.162 RESID 3 (Q): N 123.080 123.080 122.843 0.237 RESID 3 (Q): HA 4.660 4.660 4.762 -0.102 RESID 3 (Q): CA 54.109 54.109 53.031 1.078 RESID 3 (Q): CB 33.338 33.338 33.018 0.320 RESID 3 (Q): H 8.126 8.126 8.931 -0.805 RESID 4 (C): N 115.260 115.260 115.817 -0.557 RESID 4 (C): HA 5.676 5.676 5.485 0.191 RESID 4 (C): C 171.720 171.720 173.234 -1.514 RESID 4 (C): CA 53.402 53.402 56.468 -3.066 RESID 4 (C): CB 45.525 45.525 31.613 13.912 RESID 4 (C): H 8.909 8.909 8.457 0.452 RESID 5 (E): N 117.764 117.764 120.512 -2.748 RESID 5 (E): HA 4.479 4.479 4.656 -0.177 RESID 5 (E): C 174.088 174.088 174.280 -0.192 RESID 5 (E): CA 54.838 54.838 55.257 -0.419 RESID 5 (E): CB 34.155 34.155 34.136 0.019 RESID 5 (E): H 8.580 8.580 9.263 -0.683 RESID 6 (V): N 120.471 120.471 116.321 4.150 RESID 6 (V): HA 4.427 4.427 4.313 0.114 RESID 6 (V): C 174.211 174.211 174.245 -0.034 RESID 6 (V): CA 61.540 61.540 60.922 0.618 RESID 6 (V): CB 32.618 32.618 33.214 -0.596 RESID 6 (V): H 8.588 8.588 8.295 0.293 RESID 7 (E): N 125.816 125.816 124.807 1.009 RESID 7 (E): HA 4.548 4.548 4.791 -0.243 RESID 7 (E): C 174.194 174.194 174.921 -0.727 RESID 7 (E): CA 54.524 54.524 54.155 0.369 RESID 7 (E): CB 33.291 33.291 34.199 -0.908 RESID 7 (E): H 8.820 8.820 8.624 0.196 RESID 8 (A): N 122.882 122.882 122.569 0.313 RESID 8 (A): HA 5.238 5.238 4.614 0.624 RESID 8 (A): C 175.557 175.557 175.222 0.335 RESID 8 (A): CA 49.950 49.950 51.201 -1.251 RESID 8 (A): CB 22.730 22.730 21.709 1.020 RESID 8 (A): H 8.410 8.410 8.534 -0.124 RESID 9 (A): N 124.110 124.110 126.999 -2.889 RESID 9 (A): HA 4.691 4.691 4.826 -0.135 RESID 9 (A): C 176.300 176.300 175.503 0.797 RESID 9 (A): CA 50.825 50.825 50.473 0.352 RESID 9 (A): CB 21.240 21.240 20.365 0.875 RESID 9 (A): H 8.407 8.407 8.932 -0.525 RESID 10 (V): N 126.780 126.780 125.304 1.476 RESID 10 (V): HA 4.379 4.379 4.439 -0.060 RESID 10 (V): C 175.717 175.717 175.185 0.532 RESID 10 (V): CA 61.580 61.580 61.623 -0.043 RESID 10 (V): CB 32.209 32.209 32.878 -0.669 RESID 10 (V): H 8.860 8.860 8.425 0.435 RESID 11 (S): N 120.868 120.868 122.949 -2.081 RESID 11 (S): HA 4.448 4.448 4.652 -0.204 RESID 11 (S): C 175.498 175.498 174.281 1.217 RESID 11 (S): CA 57.590 57.590 56.939 0.651 RESID 11 (S): CB 64.000 64.000 65.454 -1.454 RESID 11 (S): H 8.478 8.478 8.978 -0.500 RESID 12 (G): N 116.896 116.896 107.504 9.392 RESID 12 (G): C 174.994 174.994 174.517 0.477 RESID 12 (G): CA 47.515 47.515 45.640 1.875 RESID 12 (G): H 9.120 9.120 8.473 0.647 RESID 13 (G): N 108.984 108.984 114.133 -5.149 RESID 13 (G): C 174.440 174.440 173.430 1.010 RESID 13 (G): CA 45.383 45.383 44.826 0.557 RESID 13 (G): H 8.816 8.816 8.465 0.351 RESID 14 (H): N 118.737 118.737 119.383 -0.646 RESID 14 (H): HA 5.458 5.458 5.310 0.148 RESID 14 (H): C 172.243 172.243 172.773 -0.530 RESID 14 (H): CA 54.905 54.905 55.546 -0.641 RESID 14 (H): CB 32.311 32.311 33.600 -1.290 RESID 14 (H): H 8.084 8.084 7.517 0.567 RESID 15 (V): N 120.204 120.204 123.629 -3.425 RESID 15 (V): HA 4.932 4.932 4.910 0.022 RESID 15 (V): C 172.314 172.314 174.059 -1.745 RESID 15 (V): CA 58.540 58.540 59.720 -1.180 RESID 15 (V): CB 34.285 34.285 34.486 -0.201 RESID 15 (V): H 9.369 9.369 9.189 0.180 RESID 16 (T): N 123.685 123.685 126.036 -2.351 RESID 16 (T): HA 5.220 5.220 4.727 0.493 RESID 16 (T): C 174.478 174.478 172.883 1.595 RESID 16 (T): CA 61.481 61.481 62.445 -0.964 RESID 16 (T): CB 70.017 70.017 69.428 0.589 RESID 16 (T): H 8.604 8.604 9.081 -0.477 RESID 17 (L): N 128.958 128.958 129.488 -0.530 RESID 17 (L): HA 5.407 5.407 4.645 0.762 RESID 17 (L): C 174.481 174.481 174.338 0.143 RESID 17 (L): CA 53.999 53.999 54.085 -0.086 RESID 17 (L): CB 44.108 44.108 44.573 -0.465 RESID 17 (L): H 9.627 9.627 9.272 0.355 RESID 18 (Q): N 115.227 115.227 122.297 -7.070 RESID 18 (Q): HA 4.465 4.465 5.369 -0.904 RESID 18 (Q): C 174.042 174.042 174.987 -0.945 RESID 18 (Q): CA 53.725 53.725 53.827 -0.102 RESID 18 (Q): CB 31.767 31.767 34.191 -2.424 RESID 18 (Q): H 8.243 8.243 8.110 0.133 RESID 19 (G): N 107.795 107.795 109.165 -1.370 RESID 19 (G): C 172.005 172.005 172.404 -0.399 RESID 19 (G): CA 44.485 44.485 43.841 0.644 RESID 19 (G): H 9.100 9.100 9.058 0.042 RESID 20 (V): N 120.951 120.951 126.328 -5.377 RESID 20 (V): HA 4.634 4.634 4.197 0.437 RESID 20 (V): C 175.670 175.670 175.132 0.538 RESID 20 (V): CA 61.380 61.380 62.696 -1.316 RESID 20 (V): CB 33.990 33.990 33.807 0.183 RESID 20 (V): H 8.859 8.859 8.569 0.290 RESID 21 (I): N 129.511 129.511 126.501 3.010 RESID 21 (I): HA 4.443 4.443 4.619 -0.176 RESID 21 (I): C 174.567 174.567 175.034 -0.467 RESID 21 (I): CA 59.883 59.883 60.193 -0.310 RESID 21 (I): CB 41.152 41.152 40.578 0.574 RESID 21 (I): H 9.304 9.304 8.684 0.620 RESID 22 (T): N 120.311 120.311 125.367 -5.056 RESID 22 (T): HA 4.479 4.479 5.034 -0.555 RESID 22 (T): C 172.996 172.996 173.695 -0.699 RESID 22 (T): CA 61.647 61.647 62.485 -0.838 RESID 22 (T): CB 70.230 70.230 69.496 0.734 RESID 22 (T): H 8.063 8.063 8.629 -0.566 RESID 23 (A): N 104.959 104.959 130.357 -25.398 RESID 23 (A): HA 5.056 5.056 4.979 0.077 RESID 23 (A): C 177.722 177.722 177.392 0.330 RESID 23 (A): CA 49.963 49.963 49.992 -0.028 RESID 23 (A): CB 22.915 22.915 21.376 1.539 RESID 23 (A): H 9.764 9.764 8.634 1.130 RESID 24 (V): N 113.370 113.370 122.621 -9.251 RESID 24 (V): HA 4.083 4.083 4.153 -0.070 RESID 24 (V): C 174.539 174.539 175.430 -0.891 RESID 24 (V): CA 62.339 62.339 64.058 -1.719 RESID 24 (V): CB 31.933 31.933 31.595 0.338 RESID 24 (V): H 8.239 8.239 8.574 -0.335 RESID 25 (R): N 116.002 116.002 118.977 -2.975 RESID 25 (R): HA 4.740 4.740 4.590 0.150 RESID 25 (R): C 172.797 172.797 174.640 -1.843 RESID 25 (R): CA 53.284 53.284 54.089 -0.805 RESID 25 (R): CB 33.542 33.542 32.906 0.636 RESID 25 (R): H 7.308 7.308 7.757 -0.449 RESID 26 (D): N 118.075 118.075 121.982 -3.907 RESID 26 (D): HA 4.665 4.665 5.183 -0.518 RESID 26 (D): C 177.721 177.721 176.282 1.439 RESID 26 (D): CA 53.911 53.911 53.800 0.111 RESID 26 (D): CB 41.143 41.143 41.535 -0.392 RESID 26 (D): H 8.301 8.301 8.270 0.031 RESID 27 (G): N 106.966 106.966 108.467 -1.501 RESID 27 (G): C 170.472 170.472 172.133 -1.661 RESID 27 (G): CA 46.213 46.213 44.963 1.250 RESID 27 (G): H 8.276 8.276 8.531 -0.255 RESID 28 (A): N 122.805 122.805 123.260 -0.455 RESID 28 (A): HA 4.898 4.898 4.974 -0.076 RESID 28 (A): C 176.720 176.720 175.574 1.146 RESID 28 (A): CA 50.756 50.756 50.933 -0.177 RESID 28 (A): CB 21.482 21.482 21.767 -0.285 RESID 28 (A): H 8.065 8.065 8.140 -0.075 RESID 29 (G): N 106.538 106.538 107.052 -0.514 RESID 29 (G): C 172.866 172.866 170.733 2.133 RESID 29 (G): CA 45.538 45.538 43.197 2.341 RESID 29 (G): H 7.654 7.654 8.793 -1.139 RESID 30 (S): N 116.216 116.216 113.082 3.134 RESID 30 (S): HA 5.564 5.564 4.677 0.887 RESID 30 (S): C 172.216 172.216 172.589 -0.373 RESID 30 (S): CA 57.505 57.505 56.410 1.095 RESID 30 (S): CB 66.321 66.321 65.878 0.443 RESID 30 (S): H 9.185 9.185 7.713 1.472 RESID 31 (Y): N 118.467 118.467 117.193 1.274 RESID 31 (Y): HA 6.035 6.035 5.065 0.970 RESID 31 (Y): C 174.138 174.138 173.754 0.384 RESID 31 (Y): CA 55.806 55.806 56.434 -0.628 RESID 31 (Y): CB 43.091 43.091 41.537 1.554 RESID 31 (Y): H 9.215 9.215 8.822 0.393 RESID 32 (K): N 121.086 121.086 119.579 1.507 RESID 32 (K): HA 4.772 4.772 5.002 -0.230 RESID 32 (K): C 173.750 173.750 174.357 -0.607 RESID 32 (K): CA 56.495 56.495 55.117 1.378 RESID 32 (K): CB 35.800 35.800 34.673 1.127 RESID 32 (K): H 8.904 8.904 9.394 -0.490 RESID 33 (L): N 128.296 128.296 127.492 0.804 RESID 33 (L): HA 5.329 5.329 4.903 0.426 RESID 33 (L): C 173.389 173.389 174.141 -0.752 RESID 33 (L): CA 53.547 53.547 53.295 0.252 RESID 33 (L): CB 45.460 45.460 44.772 0.688 RESID 33 (L): H 9.663 9.663 9.306 0.357 RESID 34 (A): N 129.791 129.791 130.494 -0.703 RESID 34 (A): HA 5.419 5.419 5.573 -0.154 RESID 34 (A): C 176.313 176.313 175.709 0.604 RESID 34 (A): CA 50.605 50.605 49.731 0.874 RESID 34 (A): CB 21.237 21.237 21.063 0.174 RESID 34 (A): H 9.044 9.044 9.344 -0.300 RESID 35 (V): N 124.532 124.532 125.606 -1.074 RESID 35 (V): HA 4.844 4.844 4.405 0.439 RESID 35 (V): C 173.511 173.511 174.598 -1.087 RESID 35 (V): CA 61.113 61.113 61.911 -0.798 RESID 35 (V): CB 35.152 35.152 34.423 0.729 RESID 35 (V): H 9.332 9.332 8.882 0.450 RESID 36 (D): N 127.077 127.077 126.826 0.251 RESID 36 (D): HA 5.560 5.560 5.396 0.164 RESID 36 (D): C 174.146 174.146 174.377 -0.231 RESID 36 (D): CA 53.219 53.219 53.739 -0.520 RESID 36 (D): CB 44.387 44.387 44.019 0.368 RESID 36 (D): H 9.169 9.169 9.262 -0.093 RESID 37 (K): N 122.568 122.568 126.331 -3.763 RESID 37 (K): HA 4.673 4.673 5.390 -0.717 RESID 37 (K): C 173.710 173.710 174.431 -0.721 RESID 37 (K): CA 54.410 54.410 54.869 -0.459 RESID 37 (K): CB 34.907 34.907 35.723 -0.816 RESID 37 (K): H 8.665 8.665 9.068 -0.403 RESID 38 (A): N 130.221 130.221 128.681 1.540 RESID 38 (A): HA 4.983 4.983 5.301 -0.318 RESID 38 (A): C 176.141 176.141 175.149 0.992 RESID 38 (A): CA 51.093 51.093 50.876 0.217 RESID 38 (A): CB 21.778 21.778 22.438 -0.660 RESID 38 (A): H 8.798 8.798 9.194 -0.396 RESID 39 (G): N 109.328 109.328 109.725 -0.397 RESID 39 (G): C 174.208 174.208 174.405 -0.197 RESID 39 (G): CA 44.645 44.645 44.668 -0.023 RESID 39 (G): H 7.851 7.851 8.391 -0.540 RESID 40 (A): N 125.088 125.088 121.794 3.294 RESID 40 (A): HA 4.051 4.051 4.166 -0.115 RESID 40 (A): C 178.917 178.917 178.543 0.374 RESID 40 (A): CA 54.841 54.841 54.201 0.640 RESID 40 (A): CB 18.293 18.293 18.513 -0.220 RESID 40 (A): H 8.766 8.766 8.521 0.245 RESID 41 (A): N 117.569 117.569 119.797 -2.228 RESID 41 (A): HA 4.419 4.419 4.425 -0.006 RESID 41 (A): C 177.136 177.136 177.766 -0.630 RESID 41 (A): CA 51.929 51.929 51.958 -0.029 RESID 41 (A): CB 18.774 18.774 18.909 -0.135 RESID 41 (A): H 8.300 8.300 8.214 0.086 RESID 42 (G): N 106.796 106.796 106.772 0.024 RESID 42 (G): C 173.379 173.379 172.450 0.929 RESID 42 (G): CA 44.336 44.336 44.250 0.086 RESID 42 (G): H 7.577 7.577 7.593 -0.016 RESID 43 (T): N 116.541 116.541 112.498 4.043 RESID 43 (T): HA 5.263 5.263 5.444 -0.181 RESID 43 (T): C 174.244 174.244 174.230 0.014 RESID 43 (T): CA 61.137 61.137 60.530 0.607 RESID 43 (T): CB 70.759 70.759 70.748 0.012 RESID 43 (T): H 8.526 8.526 8.196 0.330 RESID 44 (S): N 120.903 120.903 121.912 -1.009 RESID 44 (S): HA 4.759 4.759 4.740 0.019 RESID 44 (S): C 172.241 172.241 172.851 -0.610 RESID 44 (S): CA 57.340 57.340 57.891 -0.551 RESID 44 (S): CB 65.568 65.568 65.543 0.025 RESID 44 (S): H 8.904 8.904 9.292 -0.388 RESID 45 (R): N 124.546 124.546 127.674 -3.128 RESID 45 (R): HA 5.489 5.489 5.028 0.461 RESID 45 (R): C 175.520 175.520 175.810 -0.290 RESID 45 (R): CA 55.101 55.101 55.687 -0.586 RESID 45 (R): CB 32.760 32.760 31.627 1.133 RESID 45 (R): H 8.579 8.579 8.707 -0.128 RESID 46 (I): N 127.920 127.920 129.248 -1.328 RESID 46 (I): HA 4.460 4.460 4.351 0.109 RESID 46 (I): C 174.450 174.450 174.469 -0.019 RESID 46 (I): CA 60.220 60.220 60.595 -0.375 RESID 46 (I): CB 41.290 41.290 40.969 0.321 RESID 46 (I): H 9.344 9.344 9.258 0.086 RESID 47 (K): N 126.061 126.061 127.545 -1.484 RESID 47 (K): HA 5.514 5.514 4.876 0.638 RESID 47 (K): C 175.790 175.790 175.578 0.212 RESID 47 (K): CA 54.870 54.870 55.097 -0.227 RESID 47 (K): CB 35.386 35.386 34.022 1.364 RESID 47 (K): H 8.734 8.734 8.647 0.087 RESID 48 (Q): N 122.633 122.633 126.230 -3.597 RESID 48 (Q): HA 4.669 4.669 4.704 -0.035 RESID 48 (Q): C 173.659 173.659 173.933 -0.274 RESID 48 (Q): CA 54.895 54.895 54.410 0.485 RESID 48 (Q): CB 33.072 33.072 31.975 1.097 RESID 48 (Q): H 9.228 9.228 9.280 -0.052 RESID 49 (A): N 125.634 125.634 126.103 -0.469 RESID 49 (A): HA 4.544 4.544 5.368 -0.824 RESID 49 (A): C 175.881 175.881 176.196 -0.315 RESID 49 (A): CA 50.993 50.993 51.053 -0.060 RESID 49 (A): CB 22.620 22.620 21.992 0.628 RESID 49 (A): H 8.557 8.557 8.524 0.033 RESID 50 (G): N 105.483 105.483 108.676 -3.193 RESID 50 (G): C 170.217 170.217 171.455 -1.238 RESID 50 (G): CA 45.670 45.670 46.166 -0.496 RESID 50 (G): H 6.865 6.865 8.554 -1.689 RESID 51 (A): N 122.908 122.908 121.826 1.082 RESID 51 (A): HA 5.265 5.265 4.965 0.300 RESID 51 (A): C 176.793 176.793 175.349 1.444 RESID 51 (A): CA 50.736 50.736 50.649 0.087 RESID 51 (A): CB 21.840 21.840 21.278 0.562 RESID 51 (A): H 8.522 8.522 8.175 0.347 RESID 52 (F): N 115.156 115.156 122.869 -7.713 RESID 52 (F): HA 5.106 5.106 4.994 0.112 RESID 52 (F): C 172.832 172.832 173.844 -1.012 RESID 52 (F): CA 56.890 56.890 56.591 0.299 RESID 52 (F): CB 42.428 42.428 43.196 -0.767 RESID 52 (F): H 8.191 8.191 8.833 -0.642 RESID 53 (T): N 116.180 116.180 114.078 2.102 RESID 53 (T): HA 4.631 4.631 4.585 0.046 RESID 53 (T): C 172.769 172.769 172.989 -0.220 RESID 53 (T): CA 61.610 61.610 60.745 0.866 RESID 53 (T): CB 70.736 70.736 68.743 1.993 RESID 53 (T): H 8.650 8.650 6.645 2.005 RESID 54 (A): N 127.969 127.969 129.435 -1.466 RESID 54 (A): HA 4.748 4.748 4.763 -0.015 RESID 54 (A): C 176.369 176.369 175.405 0.964 RESID 54 (A): CA 51.397 51.397 50.267 1.130 RESID 54 (A): CB 22.010 22.010 21.861 0.149 RESID 54 (A): H 9.353 9.353 8.314 1.039 RESID 55 (I): N 123.326 123.326 121.527 1.799 RESID 55 (I): HA 4.391 4.391 4.212 0.179 RESID 55 (I): C 176.079 176.079 175.744 0.335 RESID 55 (I): CA 59.138 59.138 60.061 -0.923 RESID 55 (I): CB 39.451 39.451 40.283 -0.832 RESID 55 (I): H 7.856 7.856 8.688 -0.832 RESID 56 (A): N 130.280 130.280 128.658 1.622 RESID 56 (A): HA 3.493 3.493 4.361 -0.868 RESID 56 (A): C 177.405 177.405 177.878 -0.473 RESID 56 (A): CA 54.156 54.156 52.651 1.505 RESID 56 (A): CB 18.871 18.871 18.776 0.095 RESID 56 (A): H 9.104 9.104 8.481 0.623 RESID 57 (E): N 113.081 113.081 118.899 -5.818 RESID 57 (E): HA 3.614 3.614 3.813 -0.199 RESID 57 (E): C 174.959 174.959 175.369 -0.410 RESID 57 (E): CA 58.080 58.080 57.832 0.248 RESID 57 (E): CB 27.141 27.141 28.119 -0.978 RESID 57 (E): H 9.007 9.007 8.855 0.152 RESID 58 (Q): N 119.796 119.796 118.460 1.336 RESID 58 (Q): HA 4.519 4.519 4.607 -0.088 RESID 58 (Q): C 175.217 175.217 175.139 0.078 RESID 58 (Q): CA 54.379 54.379 53.738 0.641 RESID 58 (Q): CB 30.102 30.102 31.003 -0.901 RESID 58 (Q): H 8.061 8.061 7.736 0.325 RESID 59 (R): N 124.810 124.810 123.013 1.797 RESID 59 (R): HA 4.286 4.286 4.466 -0.180 RESID 59 (R): C 176.396 176.396 175.788 0.608 RESID 59 (R): CA 56.810 56.810 56.182 0.628 RESID 59 (R): CB 30.906 30.906 30.985 -0.079 RESID 59 (R): H 8.486 8.486 8.595 -0.108 RESID 60 (V): N 127.238 127.238 127.484 -0.246 RESID 60 (V): HA 4.319 4.319 4.379 -0.060 RESID 60 (V): C 174.543 174.543 174.984 -0.441 RESID 60 (V): CA 61.227 61.227 61.039 0.188 RESID 60 (V): CB 34.177 34.177 34.086 0.091 RESID 60 (V): H 9.033 9.033 8.980 0.053 RESID 61 (T): N 120.913 120.913 124.283 -3.370 RESID 61 (T): HA 5.096 5.096 4.468 0.628 RESID 61 (T): C 174.645 174.645 173.383 1.262 RESID 61 (T): CA 60.686 60.686 62.377 -1.691 RESID 61 (T): CB 69.710 69.710 69.366 0.344 RESID 61 (T): H 8.340 8.340 8.584 -0.244 RESID 62 (V): N 117.650 117.650 126.274 -8.624 RESID 62 (V): HA 4.294 4.294 4.108 0.186 RESID 62 (V): C 174.530 174.530 174.970 -0.440 RESID 62 (V): CA 58.641 58.641 60.645 -2.005 RESID 62 (V): CB 34.263 34.263 35.184 -0.921 RESID 62 (V): H 8.658 8.658 8.938 -0.280 RESID 63 (G): N 107.924 107.924 113.402 -5.478 RESID 63 (G): C 172.475 172.475 173.019 -0.544 RESID 63 (G): CA 43.668 43.668 44.564 -0.896 RESID 63 (G): H 7.857 7.857 8.440 -0.583 RESID 64 (N): N 116.073 116.073 121.857 -5.784 RESID 64 (N): HA 4.530 4.530 4.663 -0.133 RESID 64 (N): C 173.307 173.307 174.665 -1.358 RESID 64 (N): CA 55.380 55.380 52.612 2.768 RESID 64 (N): CB 39.159 39.159 39.078 0.081 RESID 64 (N): H 8.933 8.933 8.267 0.666 RESID 65 (V): N 126.612 126.612 127.066 -0.454 RESID 65 (V): HA 4.238 4.238 4.268 -0.030 RESID 65 (V): C 173.538 173.538 174.336 -0.798 RESID 65 (V): CA 61.970 61.970 61.541 0.429 RESID 65 (V): CB 33.829 33.829 34.546 -0.717 RESID 65 (V): H 8.548 8.548 8.284 0.264 RESID 66 (V): N 127.886 127.886 128.394 -0.508 RESID 66 (V): HA 4.990 4.990 4.517 0.473 RESID 66 (V): C 175.271 175.271 175.585 -0.314 RESID 66 (V): CA 61.360 61.360 61.681 -0.321 RESID 66 (V): CB 32.923 32.923 32.483 0.440 RESID 66 (V): H 8.364 8.364 8.407 -0.043 RESID 67 (L): N 126.454 126.454 127.778 -1.324 RESID 67 (L): HA 4.955 4.955 4.704 0.251 RESID 67 (L): C 176.547 176.547 176.194 0.353 RESID 67 (L): CA 52.492 52.492 52.134 0.358 RESID 67 (L): CB 46.685 46.685 43.351 3.334 RESID 67 (L): H 9.050 9.050 9.046 0.004 RESID 68 (D): N 119.799 119.799 118.942 0.857 RESID 68 (D): HA 4.609 4.609 4.446 0.163 RESID 68 (D): C 176.247 176.247 175.457 0.790 RESID 68 (D): CA 55.492 55.492 53.629 1.863 RESID 68 (D): CB 40.566 40.566 41.566 -1.000 RESID 68 (D): H 8.722 8.722 8.482 0.240 RESID 69 (Y): N 123.398 123.398 124.006 -0.608 RESID 69 (Y): HA 4.651 4.651 4.671 -0.020 RESID 69 (Y): C 174.253 174.253 174.096 0.157 RESID 69 (Y): CA 57.767 57.767 58.166 -0.399 RESID 69 (Y): CB 40.067 40.067 38.940 1.127 RESID 69 (Y): H 8.603 8.603 7.859 0.744 RESID 70 (S): N 121.308 121.308 120.685 0.623 RESID 70 (S): HA 4.059 4.059 4.118 -0.059 RESID 70 (S): C 174.851 174.851 174.551 0.300 RESID 70 (S): CA 56.341 56.341 55.634 0.707 RESID 70 (S): CB 64.634 64.634 64.694 -0.060 RESID 70 (S): H 6.749 6.749 8.339 -1.590 RESID 71 (S): N 122.764 122.764 122.363 0.401 RESID 71 (S): HA 4.221 4.221 4.346 -0.125 RESID 71 (S): C 174.098 174.098 174.527 -0.429 RESID 71 (S): CA 60.326 60.326 59.645 0.681 RESID 71 (S): CB 62.814 62.814 62.940 -0.126 RESID 71 (S): H 8.907 8.907 8.345 0.562 RESID 72 (A): N 122.199 122.199 121.610 0.589 RESID 72 (A): HA 4.320 4.320 4.452 -0.132 RESID 72 (A): C 177.749 177.749 177.059 0.690 RESID 72 (A): CA 52.283 52.283 51.861 0.422 RESID 72 (A): CB 18.950 18.950 19.293 -0.342 RESID 72 (A): H 7.869 7.869 7.320 0.549 RESID 73 (N): N 116.297 116.297 116.969 -0.672 RESID 73 (N): HA 5.076 5.076 4.540 0.536 RESID 73 (N): C 173.794 173.794 174.338 -0.544 RESID 73 (N): CA 51.612 51.612 52.858 -1.246 RESID 73 (N): CB 40.647 40.647 39.595 1.052 RESID 73 (N): H 7.265 7.265 7.433 -0.168 RESID 74 (R): N 118.937 118.937 122.606 -3.669 RESID 74 (R): HA 4.684 4.684 4.457 0.227 RESID 74 (R): C 174.943 174.943 174.181 0.762 RESID 74 (R): CA 54.523 54.523 54.203 0.320 RESID 74 (R): CB 32.331 32.331 30.031 2.300 RESID 74 (R): H 8.529 8.529 8.392 0.137 RESID 75 (Y): N 122.282 122.282 124.367 -2.085 RESID 75 (Y): HA 5.159 5.159 5.178 -0.019 RESID 75 (Y): C 173.593 173.593 174.439 -0.846 RESID 75 (Y): CA 57.080 57.080 56.561 0.519 RESID 75 (Y): CB 41.202 41.202 40.043 1.159 RESID 75 (Y): H 8.691 8.691 8.381 0.310 RESID 76 (A): N 122.606 122.606 125.041 -2.435 RESID 76 (A): HA 4.788 4.788 4.881 -0.093 RESID 76 (A): C 175.765 175.765 174.852 0.913 RESID 76 (A): CA 50.543 50.543 49.948 0.595 RESID 76 (A): CB 23.070 23.070 22.908 0.162 RESID 76 (A): H 8.688 8.688 9.349 -0.661 RESID 77 (A): N 119.325 119.325 120.370 -1.045 RESID 77 (A): HA 5.488 5.488 5.181 0.307 RESID 77 (A): C 174.473 174.473 175.297 -0.824 RESID 77 (A): CA 51.813 51.813 51.194 0.619 RESID 77 (A): CB 24.137 24.137 22.820 1.317 RESID 77 (A): H 8.584 8.584 8.145 0.439 RESID 78 (R): N 122.822 122.822 119.842 2.980 RESID 78 (R): HA 4.938 4.938 5.517 -0.579 RESID 78 (R): C 173.170 173.170 173.907 -0.737 RESID 78 (R): CA 54.890 54.890 55.286 -0.396 RESID 78 (R): CB 34.467 34.467 32.676 1.790 RESID 78 (R): H 8.807 8.807 8.965 -0.158 RESID 79 (L): N 130.548 130.548 127.221 3.327 RESID 79 (L): HA 5.440 5.440 5.234 0.206 RESID 79 (L): C 173.434 173.434 174.538 -1.104 RESID 79 (L): CA 53.186 53.186 53.356 -0.170 RESID 79 (L): CB 45.369 45.369 45.529 -0.160 RESID 79 (L): H 9.055 9.055 8.723 0.332 RESID 80 (D): N 125.928 125.928 127.904 -1.976 RESID 80 (D): HA 5.480 5.480 5.404 0.076 RESID 80 (D): C 175.805 175.805 175.224 0.581 RESID 80 (D): CA 53.794 53.794 52.819 0.975 RESID 80 (D): CB 44.119 44.119 43.029 1.090 RESID 80 (D): H 9.251 9.251 9.265 -0.014 RESID 81 (V): N 123.295 123.295 128.029 -4.734 RESID 81 (V): HA 4.843 4.843 4.495 0.348 RESID 81 (V): C 174.136 174.136 174.547 -0.411 RESID 81 (V): CA 61.438 61.438 61.217 0.221 RESID 81 (V): CB 35.299 35.299 32.399 2.900 RESID 81 (V): H 8.947 8.947 8.996 -0.049 RESID 82 (S): N 122.698 122.698 123.586 -0.888 RESID 82 (S): HA 5.380 5.380 5.328 0.052 RESID 82 (S): C 173.016 173.016 173.468 -0.452 RESID 82 (S): CA 57.195 57.195 56.740 0.455 RESID 82 (S): CB 64.477 64.477 64.445 0.032 RESID 82 (S): H 9.026 9.026 8.733 0.293 RESID 83 (F): N 127.305 127.305 128.101 -0.796 RESID 83 (F): HA 4.781 4.781 4.974 -0.193 RESID 83 (F): C 174.741 174.741 175.694 -0.953 RESID 83 (F): CA 57.376 57.376 56.950 0.426 RESID 83 (F): CB 42.094 42.094 40.997 1.097 RESID 83 (F): H 9.012 9.012 8.792 0.220 RESID 84 (G): N 117.337 117.337 116.765 0.572 RESID 84 (G): C 175.295 175.295 175.167 0.128 RESID 84 (G): CA 47.086 47.086 46.532 0.554 RESID 84 (G): H 8.784 8.784 8.542 0.242 RESID 85 (S): N 120.553 120.553 119.739 0.814 RESID 85 (S): HA 4.383 4.383 4.449 -0.066 RESID 85 (S): C 173.796 173.796 174.675 -0.879 RESID 85 (S): CA 59.095 59.095 58.499 0.596 RESID 85 (S): CB 63.360 63.360 64.299 -0.939 RESID 85 (S): H 8.687 8.687 8.375 0.312 RESID 86 (V): N 121.297 121.297 123.202 -1.905 RESID 86 (V): HA 4.504 4.504 4.226 0.278 RESID 86 (V): C 174.888 174.888 174.093 0.795 RESID 86 (V): CA 61.610 61.610 61.904 -0.293 RESID 86 (V): CB 34.210 34.210 33.715 0.495 RESID 86 (V): H 7.963 7.963 7.556 0.407 RESID 87 (T): N 119.631 119.631 124.278 -4.647 RESID 87 (T): HA 5.551 5.551 5.454 0.097 RESID 87 (T): C 174.271 174.271 173.417 0.854 RESID 87 (T): CA 60.550 60.550 61.958 -1.407 RESID 87 (T): CB 71.350 71.350 69.696 1.654 RESID 87 (T): H 8.302 8.302 8.395 -0.093 RESID 88 (I): N 118.811 118.811 122.105 -3.294 RESID 88 (I): HA 4.858 4.858 4.869 -0.011 RESID 88 (I): C 174.300 174.300 173.382 0.918 RESID 88 (I): CA 59.380 59.380 59.323 0.057 RESID 88 (I): CB 43.170 43.170 42.254 0.916 RESID 88 (I): H 8.986 8.986 8.802 0.184 RESID 89 (Q): N 120.806 120.806 118.323 2.483 RESID 89 (Q): HA 5.814 5.814 5.647 0.167 RESID 89 (Q): C 175.021 175.021 174.773 0.248 RESID 89 (Q): CA 54.171 54.171 54.528 -0.357 RESID 89 (Q): CB 34.262 34.262 32.776 1.486 RESID 89 (Q): H 8.481 8.481 8.349 0.132 RESID 90 (C): N 118.531 118.531 117.464 1.067 RESID 90 (C): HA 5.010 5.010 5.004 0.006 RESID 90 (C): C 172.402 172.402 173.122 -0.720 RESID 90 (C): CA 54.874 54.874 56.636 -1.762 RESID 90 (C): CB 50.267 50.267 31.330 18.937 RESID 90 (C): H 9.151 9.151 8.872 0.279 RESID 91 (N): N 116.449 116.449 118.850 -2.401 RESID 91 (N): HA 5.615 5.615 5.483 0.132 RESID 91 (N): C 174.994 174.994 173.828 1.166 RESID 91 (N): CA 52.484 52.484 52.190 0.294 RESID 91 (N): CB 43.331 43.331 41.606 1.725 RESID 91 (N): H 8.791 8.791 8.264 0.527 RESID 92 (L): N 123.391 123.391 122.226 1.165 RESID 92 (L): HA 4.286 4.286 4.448 -0.162 RESID 92 (L): C 176.188 176.188 176.247 -0.059 RESID 92 (L): CA 54.863 54.863 54.660 0.203 RESID 92 (L): CB 45.064 45.064 43.414 1.650 RESID 92 (L): H 8.597 8.597 8.774 -0.177 RESID 93 (D): N 129.020 129.020 127.637 1.383 RESID 93 (D): HA 5.160 5.160 4.960 0.200 RESID 93 (D): C 175.761 175.761 175.364 0.397 RESID 93 (D): CA 50.948 50.948 52.637 -1.689 RESID 93 (D): CB 41.136 41.136 41.855 -0.718 RESID 93 (D): H 9.146 9.146 8.779 0.367 RESID 94 (P): HA 4.304 4.304 4.634 -0.330 RESID 94 (P): C 178.637 178.637 178.446 0.191 RESID 94 (P): CA 64.830 64.830 64.885 -0.055 RESID 94 (P): CB 32.579 32.579 32.112 0.467 RESID 95 (E): N 116.747 116.747 117.829 -1.082 RESID 95 (E): HA 4.223 4.223 4.201 0.022 RESID 95 (E): C 177.994 177.994 176.893 1.101 RESID 95 (E): CA 57.773 57.773 57.664 0.109 RESID 95 (E): CB 29.084 29.084 28.891 0.193 RESID 95 (E): H 8.358 8.358 8.695 -0.337 RESID 96 (T): N 109.182 109.182 108.090 1.092 RESID 96 (T): HA 4.169 4.169 4.474 -0.305 RESID 96 (T): C 175.238 175.238 175.635 -0.397 RESID 96 (T): CA 63.038 63.038 62.831 0.207 RESID 96 (T): CB 69.640 69.640 69.752 -0.112 RESID 96 (T): H 7.951 7.951 8.075 -0.124 RESID 97 (V): N 121.118 121.118 121.295 -0.177 RESID 97 (V): HA 3.770 3.770 3.819 -0.049 RESID 97 (V): C 174.851 174.851 176.753 -1.902 RESID 97 (V): CA 63.272 63.272 65.230 -1.958 RESID 97 (V): CB 30.627 30.627 31.709 -1.081 RESID 97 (V): H 7.175 7.175 7.415 -0.240 RESID 98 (K): N 123.245 123.245 119.774 3.471 RESID 98 (K): HA 4.385 4.385 4.356 0.029 RESID 98 (K): C 175.612 175.612 175.868 -0.256 RESID 98 (K): CA 55.812 55.812 55.891 -0.079 RESID 98 (K): CB 33.804 33.804 30.291 3.513 RESID 98 (K): H 7.712 7.712 8.145 -0.433 RESID 99 (L): N 122.457 122.457 119.644 2.813 RESID 99 (L): HA 4.123 4.123 3.968 0.155 RESID 99 (L): C 177.160 177.160 176.581 0.579 RESID 99 (L): CA 55.309 55.309 55.236 0.072 RESID 99 (L): CB 42.319 42.319 38.775 3.544 RESID 99 (L): H 8.110 8.110 8.753 -0.643 RESID 100 (E): N 120.800 120.800 120.497 0.303 RESID 100 (E): HA 4.151 4.151 4.281 -0.130 RESID 100 (E): C 176.070 176.070 176.533 -0.463 RESID 100 (E): CA 56.740 56.740 57.930 -1.190 RESID 100 (E): CB 30.060 30.060 31.611 -1.551 RESID 100 (E): H 8.340 8.340 8.474 -0.134 N HA C CA CB H RESID 3 (Q): 0.237 -0.102 ----- 1.078 0.320 -0.805 RESID 4 (C): -0.557 0.191 -1.514 -3.066 13.912 0.452 RESID 5 (E): -2.748 -0.177 -0.192 -0.419 0.019 -0.683 RESID 6 (V): 4.150 0.114 -0.034 0.618 -0.596 0.293 RESID 7 (E): 1.009 -0.243 -0.727 0.369 -0.908 0.196 RESID 8 (A): 0.313 0.624 0.335 -1.251 1.020 -0.124 RESID 9 (A): -2.889 -0.135 0.797 0.352 0.875 -0.525 RESID 10 (V): 1.476 -0.060 0.532 -0.043 -0.669 0.435 RESID 11 (S): -2.081 -0.204 1.217 0.651 -1.454 -0.500 RESID 12 (G): 9.392 ----- 0.477 1.875 ----- 0.647 RESID 13 (G): -5.149 ----- 1.010 0.557 ----- 0.351 RESID 14 (H): -0.646 0.148 -0.530 -0.641 -1.290 0.567 RESID 15 (V): -3.425 0.022 -1.745 -1.180 -0.201 0.180 RESID 16 (T): -2.351 0.493 1.595 -0.964 0.589 -0.477 RESID 17 (L): -0.530 0.762 0.143 -0.086 -0.465 0.355 RESID 18 (Q): -7.070 -0.904 -0.945 -0.102 -2.424 0.133 RESID 19 (G): -1.370 ----- -0.399 0.644 ----- 0.042 RESID 20 (V): -5.377 0.437 0.538 -1.316 0.183 0.290 RESID 21 (I): 3.010 -0.176 -0.467 -0.310 0.574 0.620 RESID 22 (T): -5.056 -0.555 -0.699 -0.838 0.734 -0.566 RESID 23 (A): -25.398 0.077 0.330 -0.028 1.539 1.130 RESID 24 (V): -9.251 -0.070 -0.891 -1.719 0.338 -0.335 RESID 25 (R): -2.975 0.150 -1.843 -0.805 0.636 -0.449 RESID 26 (D): -3.907 -0.518 1.439 0.111 -0.392 0.031 RESID 27 (G): -1.501 ----- -1.661 1.250 ----- -0.255 RESID 28 (A): -0.455 -0.076 1.146 -0.177 -0.285 -0.075 RESID 29 (G): -0.514 ----- 2.133 2.341 ----- -1.139 RESID 30 (S): 3.134 0.887 -0.373 1.095 0.443 1.472 RESID 31 (Y): 1.274 0.970 0.384 -0.628 1.554 0.393 RESID 32 (K): 1.507 -0.230 -0.607 1.378 1.127 -0.490 RESID 33 (L): 0.804 0.426 -0.752 0.252 0.688 0.357 RESID 34 (A): -0.703 -0.154 0.604 0.874 0.174 -0.300 RESID 35 (V): -1.074 0.439 -1.087 -0.798 0.729 0.450 RESID 36 (D): 0.251 0.164 -0.231 -0.520 0.368 -0.093 RESID 37 (K): -3.763 -0.717 -0.721 -0.459 -0.816 -0.403 RESID 38 (A): 1.540 -0.318 0.992 0.217 -0.660 -0.396 RESID 39 (G): -0.397 ----- -0.197 -0.023 ----- -0.540 RESID 40 (A): 3.294 -0.115 0.374 0.640 -0.220 0.245 RESID 41 (A): -2.228 -0.006 -0.630 -0.029 -0.135 0.086 RESID 42 (G): 0.024 ----- 0.929 0.086 ----- -0.016 RESID 43 (T): 4.043 -0.181 0.014 0.607 0.012 0.330 RESID 44 (S): -1.009 0.019 -0.610 -0.551 0.025 -0.388 RESID 45 (R): -3.128 0.461 -0.290 -0.586 1.133 -0.128 RESID 46 (I): -1.328 0.109 -0.019 -0.375 0.321 0.086 RESID 47 (K): -1.484 0.638 0.212 -0.227 1.364 0.087 RESID 48 (Q): -3.597 -0.035 -0.274 0.485 1.097 -0.052 RESID 49 (A): -0.469 -0.824 -0.315 -0.060 0.628 0.033 RESID 50 (G): -3.193 ----- -1.238 -0.496 ----- -1.689 RESID 51 (A): 1.082 0.300 1.444 0.087 0.562 0.347 RESID 52 (F): -7.713 0.112 -1.012 0.299 -0.767 -0.642 RESID 53 (T): 2.102 0.046 -0.220 0.866 1.993 2.005 RESID 54 (A): -1.466 -0.015 0.964 1.130 0.149 1.039 RESID 55 (I): 1.799 0.179 0.335 -0.923 -0.832 -0.832 RESID 56 (A): 1.622 -0.868 -0.473 1.505 0.095 0.623 RESID 57 (E): -5.818 -0.199 -0.410 0.248 -0.978 0.152 RESID 58 (Q): 1.336 -0.088 0.078 0.641 -0.901 0.325 RESID 59 (R): 1.797 -0.180 0.608 0.628 -0.079 -0.108 RESID 60 (V): -0.246 -0.060 -0.441 0.188 0.091 0.053 RESID 61 (T): -3.370 0.628 1.262 -1.691 0.344 -0.244 RESID 62 (V): -8.624 0.186 -0.440 -2.005 -0.921 -0.280 RESID 63 (G): -5.478 ----- -0.544 -0.896 ----- -0.583 RESID 64 (N): -5.784 -0.133 -1.358 2.768 0.081 0.666 RESID 65 (V): -0.454 -0.030 -0.798 0.429 -0.717 0.264 RESID 66 (V): -0.508 0.473 -0.314 -0.321 0.440 -0.043 RESID 67 (L): -1.324 0.251 0.353 0.358 3.334 0.004 RESID 68 (D): 0.857 0.163 0.790 1.863 -1.000 0.240 RESID 69 (Y): -0.608 -0.020 0.157 -0.399 1.127 0.744 RESID 70 (S): 0.623 -0.059 0.300 0.707 -0.060 -1.590 RESID 71 (S): 0.401 -0.125 -0.429 0.681 -0.126 0.562 RESID 72 (A): 0.589 -0.132 0.690 0.422 -0.342 0.549 RESID 73 (N): -0.672 0.536 -0.544 -1.246 1.052 -0.168 RESID 74 (R): -3.669 0.227 0.762 0.320 2.300 0.137 RESID 75 (Y): -2.085 -0.019 -0.846 0.519 1.159 0.310 RESID 76 (A): -2.435 -0.093 0.913 0.595 0.162 -0.661 RESID 77 (A): -1.045 0.307 -0.824 0.619 1.317 0.439 RESID 78 (R): 2.980 -0.579 -0.737 -0.396 1.790 -0.158 RESID 79 (L): 3.327 0.206 -1.104 -0.170 -0.160 0.332 RESID 80 (D): -1.976 0.076 0.581 0.975 1.090 -0.014 RESID 81 (V): -4.734 0.348 -0.411 0.221 2.900 -0.049 RESID 82 (S): -0.888 0.052 -0.452 0.455 0.032 0.293 RESID 83 (F): -0.796 -0.193 -0.953 0.426 1.097 0.220 RESID 84 (G): 0.572 ----- 0.128 0.554 ----- 0.242 RESID 85 (S): 0.814 -0.066 -0.879 0.596 -0.939 0.312 RESID 86 (V): -1.905 0.278 0.795 -0.293 0.495 0.407 RESID 87 (T): -4.647 0.097 0.854 -1.407 1.654 -0.093 RESID 88 (I): -3.294 -0.011 0.918 0.057 0.916 0.184 RESID 89 (Q): 2.483 0.167 0.248 -0.357 1.486 0.132 RESID 90 (C): 1.067 0.006 -0.720 -1.762 18.937 0.279 RESID 91 (N): -2.401 0.132 1.166 0.294 1.725 0.527 RESID 92 (L): 1.165 -0.162 -0.059 0.203 1.650 -0.177 RESID 93 (D): 1.383 0.200 0.397 -1.689 -0.718 0.367 RESID 94 (P): ----- -0.330 0.191 -0.055 0.467 ----- RESID 95 (E): -1.082 0.022 1.101 0.109 0.193 -0.337 RESID 96 (T): 1.092 -0.305 -0.397 0.207 -0.112 -0.124 RESID 97 (V): -0.177 -0.049 -1.902 -1.958 -1.081 -0.240 RESID 98 (K): 3.471 0.029 -0.256 -0.079 3.513 -0.433 RESID 99 (L): 2.813 0.155 0.579 0.072 3.544 -0.643 RESID 100 (E): 0.303 -0.130 -0.463 -1.190 -1.551 -0.134 DATA CS_STAT_INFO N RMS: 4.005 ppm Count: 98 Average Difference: 1.090 +/- 3.874 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 109 Average Difference: -0.074 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 98 Average Difference: 0.086 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 99 Average Difference: 0.021 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 2.746 ppm Count: 89 Average Difference: -0.738 +/- 2.660 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 98 Average Difference: -0.033 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 125.941 -2.861 RESID 2 (V): HA 4.678 4.678 4.240 0.438 RESID 2 (V): C 171.871 171.871 175.017 -3.146 RESID 2 (V): CA 59.500 59.500 61.475 -1.975 RESID 2 (V): CB 34.185 34.185 33.141 1.044 RESID 2 (V): H 8.041 8.041 8.589 -0.548 RESID 3 (Q): N 123.080 123.080 121.858 1.222 RESID 3 (Q): HA 4.660 4.660 4.739 -0.079 RESID 3 (Q): CA 54.109 54.109 53.000 1.109 RESID 3 (Q): CB 33.338 33.338 32.883 0.456 RESID 3 (Q): H 8.126 8.126 9.013 -0.887 RESID 4 (C): N 115.260 115.260 117.247 -1.987 RESID 4 (C): HA 5.676 5.676 5.159 0.517 RESID 4 (C): C 171.720 171.720 172.889 -1.169 RESID 4 (C): CA 53.402 53.402 57.003 -3.601 RESID 4 (C): CB 45.525 45.525 30.572 14.953 RESID 4 (C): H 8.909 8.909 8.460 0.449 RESID 5 (E): N 117.764 117.764 121.982 -4.218 RESID 5 (E): HA 4.479 4.479 4.674 -0.195 RESID 5 (E): C 174.088 174.088 174.430 -0.342 RESID 5 (E): CA 54.838 54.838 54.846 -0.008 RESID 5 (E): CB 34.155 34.155 33.832 0.323 RESID 5 (E): H 8.580 8.580 8.731 -0.151 RESID 6 (V): N 120.471 120.471 115.667 4.804 RESID 6 (V): HA 4.427 4.427 4.338 0.089 RESID 6 (V): C 174.211 174.211 174.215 -0.004 RESID 6 (V): CA 61.540 61.540 60.717 0.823 RESID 6 (V): CB 32.618 32.618 32.930 -0.312 RESID 6 (V): H 8.588 8.588 8.221 0.367 RESID 7 (E): N 125.816 125.816 125.367 0.449 RESID 7 (E): HA 4.548 4.548 4.770 -0.222 RESID 7 (E): C 174.194 174.194 174.878 -0.684 RESID 7 (E): CA 54.524 54.524 54.191 0.333 RESID 7 (E): CB 33.291 33.291 33.915 -0.624 RESID 7 (E): H 8.820 8.820 8.704 0.116 RESID 8 (A): N 122.882 122.882 122.926 -0.044 RESID 8 (A): HA 5.238 5.238 4.616 0.622 RESID 8 (A): C 175.557 175.557 175.686 -0.129 RESID 8 (A): CA 49.950 49.950 51.093 -1.143 RESID 8 (A): CB 22.730 22.730 21.114 1.616 RESID 8 (A): H 8.410 8.410 8.497 -0.087 RESID 9 (A): N 124.110 124.110 128.232 -4.122 RESID 9 (A): HA 4.691 4.691 4.791 -0.100 RESID 9 (A): C 176.300 176.300 175.774 0.526 RESID 9 (A): CA 50.825 50.825 50.538 0.286 RESID 9 (A): CB 21.240 21.240 20.083 1.157 RESID 9 (A): H 8.407 8.407 9.115 -0.708 RESID 10 (V): N 126.780 126.780 125.240 1.540 RESID 10 (V): HA 4.379 4.379 4.027 0.352 RESID 10 (V): C 175.717 175.717 175.429 0.288 RESID 10 (V): CA 61.580 61.580 62.051 -0.471 RESID 10 (V): CB 32.209 32.209 31.667 0.542 RESID 10 (V): H 8.860 8.860 8.524 0.336 RESID 11 (S): N 120.868 120.868 122.725 -1.857 RESID 11 (S): HA 4.448 4.448 4.491 -0.043 RESID 11 (S): C 175.498 175.498 174.085 1.413 RESID 11 (S): CA 57.590 57.590 56.650 0.940 RESID 11 (S): CB 64.000 64.000 65.066 -1.066 RESID 11 (S): H 8.478 8.478 8.712 -0.234 RESID 12 (G): N 116.896 116.896 107.597 9.299 RESID 12 (G): C 174.994 174.994 174.670 0.324 RESID 12 (G): CA 47.515 47.515 46.137 1.378 RESID 12 (G): H 9.120 9.120 8.421 0.699 RESID 13 (G): N 108.984 108.984 113.955 -4.971 RESID 13 (G): C 174.440 174.440 173.518 0.922 RESID 13 (G): CA 45.383 45.383 45.152 0.231 RESID 13 (G): H 8.816 8.816 8.747 0.069 RESID 14 (H): N 118.737 118.737 116.679 2.058 RESID 14 (H): HA 5.458 5.458 5.460 -0.002 RESID 14 (H): C 172.243 172.243 172.916 -0.673 RESID 14 (H): CA 54.905 54.905 54.245 0.660 RESID 14 (H): CB 32.311 32.311 32.575 -0.264 RESID 14 (H): H 8.084 8.084 7.356 0.728 RESID 15 (V): N 120.204 120.204 124.051 -3.847 RESID 15 (V): HA 4.932 4.932 4.663 0.269 RESID 15 (V): C 172.314 172.314 174.207 -1.893 RESID 15 (V): CA 58.540 58.540 59.778 -1.238 RESID 15 (V): CB 34.285 34.285 34.063 0.222 RESID 15 (V): H 9.369 9.369 9.167 0.202 RESID 16 (T): N 123.685 123.685 126.811 -3.126 RESID 16 (T): HA 5.220 5.220 4.967 0.253 RESID 16 (T): C 174.478 174.478 173.156 1.322 RESID 16 (T): CA 61.481 61.481 62.877 -1.397 RESID 16 (T): CB 70.017 70.017 69.342 0.675 RESID 16 (T): H 8.604 8.604 9.198 -0.594 RESID 17 (L): N 128.958 128.958 129.497 -0.539 RESID 17 (L): HA 5.407 5.407 4.682 0.725 RESID 17 (L): C 174.481 174.481 174.420 0.061 RESID 17 (L): CA 53.999 53.999 54.125 -0.126 RESID 17 (L): CB 44.108 44.108 44.544 -0.436 RESID 17 (L): H 9.627 9.627 9.234 0.393 RESID 18 (Q): N 115.227 115.227 122.068 -6.841 RESID 18 (Q): HA 4.465 4.465 5.295 -0.830 RESID 18 (Q): C 174.042 174.042 174.864 -0.822 RESID 18 (Q): CA 53.725 53.725 53.944 -0.219 RESID 18 (Q): CB 31.767 31.767 34.192 -2.425 RESID 18 (Q): H 8.243 8.243 8.367 -0.124 RESID 19 (G): N 107.795 107.795 108.923 -1.128 RESID 19 (G): C 172.005 172.005 172.353 -0.348 RESID 19 (G): CA 44.485 44.485 43.868 0.617 RESID 19 (G): H 9.100 9.100 9.097 0.003 RESID 20 (V): N 120.951 120.951 127.783 -6.832 RESID 20 (V): HA 4.634 4.634 4.169 0.465 RESID 20 (V): C 175.670 175.670 175.365 0.305 RESID 20 (V): CA 61.380 61.380 62.602 -1.222 RESID 20 (V): CB 33.990 33.990 32.500 1.490 RESID 20 (V): H 8.859 8.859 8.585 0.274 RESID 21 (I): N 129.511 129.511 131.439 -1.928 RESID 21 (I): HA 4.443 4.443 4.431 0.012 RESID 21 (I): C 174.567 174.567 175.424 -0.857 RESID 21 (I): CA 59.883 59.883 60.295 -0.412 RESID 21 (I): CB 41.152 41.152 38.721 2.430 RESID 21 (I): H 9.304 9.304 9.250 0.054 RESID 22 (T): N 120.311 120.311 125.935 -5.624 RESID 22 (T): HA 4.479 4.479 4.889 -0.410 RESID 22 (T): C 172.996 172.996 173.449 -0.453 RESID 22 (T): CA 61.647 61.647 62.592 -0.945 RESID 22 (T): CB 70.230 70.230 69.498 0.732 RESID 22 (T): H 8.063 8.063 8.490 -0.427 RESID 23 (A): N 104.959 104.959 129.117 -24.158 RESID 23 (A): HA 5.056 5.056 4.882 0.174 RESID 23 (A): C 177.722 177.722 177.236 0.486 RESID 23 (A): CA 49.963 49.963 50.110 -0.147 RESID 23 (A): CB 22.915 22.915 20.921 1.994 RESID 23 (A): H 9.764 9.764 8.573 1.191 RESID 24 (V): N 113.370 113.370 122.431 -9.061 RESID 24 (V): HA 4.083 4.083 3.941 0.142 RESID 24 (V): C 174.539 174.539 175.384 -0.845 RESID 24 (V): CA 62.339 62.339 64.158 -1.819 RESID 24 (V): CB 31.933 31.933 31.832 0.101 RESID 24 (V): H 8.239 8.239 8.204 0.035 RESID 25 (R): N 116.002 116.002 118.100 -2.098 RESID 25 (R): HA 4.740 4.740 4.555 0.185 RESID 25 (R): C 172.797 172.797 174.957 -2.160 RESID 25 (R): CA 53.284 53.284 53.721 -0.437 RESID 25 (R): CB 33.542 33.542 32.847 0.695 RESID 25 (R): H 7.308 7.308 7.710 -0.402 RESID 26 (D): N 118.075 118.075 122.495 -4.420 RESID 26 (D): HA 4.665 4.665 5.115 -0.450 RESID 26 (D): C 177.721 177.721 175.794 1.927 RESID 26 (D): CA 53.911 53.911 53.605 0.306 RESID 26 (D): CB 41.143 41.143 41.650 -0.507 RESID 26 (D): H 8.301 8.301 8.435 -0.134 RESID 27 (G): N 106.966 106.966 109.282 -2.316 RESID 27 (G): C 170.472 170.472 172.028 -1.556 RESID 27 (G): CA 46.213 46.213 45.152 1.061 RESID 27 (G): H 8.276 8.276 8.779 -0.503 RESID 28 (A): N 122.805 122.805 123.095 -0.290 RESID 28 (A): HA 4.898 4.898 4.995 -0.097 RESID 28 (A): C 176.720 176.720 175.637 1.083 RESID 28 (A): CA 50.756 50.756 50.862 -0.106 RESID 28 (A): CB 21.482 21.482 21.758 -0.276 RESID 28 (A): H 8.065 8.065 8.140 -0.075 RESID 29 (G): N 106.538 106.538 107.148 -0.610 RESID 29 (G): C 172.866 172.866 171.143 1.723 RESID 29 (G): CA 45.538 45.538 43.563 1.975 RESID 29 (G): H 7.654 7.654 8.488 -0.834 RESID 30 (S): N 116.216 116.216 114.075 2.141 RESID 30 (S): HA 5.564 5.564 4.460 1.104 RESID 30 (S): C 172.216 172.216 172.577 -0.361 RESID 30 (S): CA 57.505 57.505 57.026 0.479 RESID 30 (S): CB 66.321 66.321 65.741 0.580 RESID 30 (S): H 9.185 9.185 7.783 1.402 RESID 31 (Y): N 118.467 118.467 116.561 1.906 RESID 31 (Y): HA 6.035 6.035 5.101 0.934 RESID 31 (Y): C 174.138 174.138 173.806 0.332 RESID 31 (Y): CA 55.806 55.806 56.357 -0.551 RESID 31 (Y): CB 43.091 43.091 41.395 1.696 RESID 31 (Y): H 9.215 9.215 8.638 0.577 RESID 32 (K): N 121.086 121.086 119.932 1.154 RESID 32 (K): HA 4.772 4.772 4.809 -0.037 RESID 32 (K): C 173.750 173.750 174.217 -0.467 RESID 32 (K): CA 56.495 56.495 55.274 1.221 RESID 32 (K): CB 35.800 35.800 34.601 1.199 RESID 32 (K): H 8.904 8.904 9.329 -0.425 RESID 33 (L): N 128.296 128.296 127.404 0.892 RESID 33 (L): HA 5.329 5.329 5.168 0.161 RESID 33 (L): C 173.389 173.389 174.717 -1.328 RESID 33 (L): CA 53.547 53.547 53.433 0.114 RESID 33 (L): CB 45.460 45.460 44.151 1.310 RESID 33 (L): H 9.663 9.663 8.111 1.552 RESID 34 (A): N 129.791 129.791 130.439 -0.648 RESID 34 (A): HA 5.419 5.419 4.919 0.500 RESID 34 (A): C 176.313 176.313 175.111 1.202 RESID 34 (A): CA 50.605 50.605 50.200 0.404 RESID 34 (A): CB 21.237 21.237 22.541 -1.304 RESID 34 (A): H 9.044 9.044 9.336 -0.292 RESID 35 (V): N 124.532 124.532 122.521 2.011 RESID 35 (V): HA 4.844 4.844 4.547 0.297 RESID 35 (V): C 173.511 173.511 174.357 -0.846 RESID 35 (V): CA 61.113 61.113 61.039 0.074 RESID 35 (V): CB 35.152 35.152 34.737 0.415 RESID 35 (V): H 9.332 9.332 9.094 0.238 RESID 36 (D): N 127.077 127.077 127.916 -0.839 RESID 36 (D): HA 5.560 5.560 5.077 0.483 RESID 36 (D): C 174.146 174.146 174.415 -0.269 RESID 36 (D): CA 53.219 53.219 54.078 -0.859 RESID 36 (D): CB 44.387 44.387 43.224 1.163 RESID 36 (D): H 9.169 9.169 9.010 0.159 RESID 37 (K): N 122.568 122.568 126.307 -3.739 RESID 37 (K): HA 4.673 4.673 5.434 -0.761 RESID 37 (K): C 173.710 173.710 174.068 -0.358 RESID 37 (K): CA 54.410 54.410 54.730 -0.320 RESID 37 (K): CB 34.907 34.907 36.195 -1.288 RESID 37 (K): H 8.665 8.665 8.232 0.433 RESID 38 (A): N 130.221 130.221 127.839 2.382 RESID 38 (A): HA 4.983 4.983 5.311 -0.328 RESID 38 (A): C 176.141 176.141 175.058 1.083 RESID 38 (A): CA 51.093 51.093 50.856 0.237 RESID 38 (A): CB 21.778 21.778 22.858 -1.081 RESID 38 (A): H 8.798 8.798 9.052 -0.254 RESID 39 (G): N 109.328 109.328 108.584 0.744 RESID 39 (G): C 174.208 174.208 174.078 0.130 RESID 39 (G): CA 44.645 44.645 45.068 -0.423 RESID 39 (G): H 7.851 7.851 8.765 -0.914 RESID 40 (A): N 125.088 125.088 122.309 2.779 RESID 40 (A): HA 4.051 4.051 4.182 -0.131 RESID 40 (A): C 178.917 178.917 178.133 0.784 RESID 40 (A): CA 54.841 54.841 54.864 -0.023 RESID 40 (A): CB 18.293 18.293 18.697 -0.404 RESID 40 (A): H 8.766 8.766 8.730 0.036 RESID 41 (A): N 117.569 117.569 119.816 -2.247 RESID 41 (A): HA 4.419 4.419 4.452 -0.033 RESID 41 (A): C 177.136 177.136 177.424 -0.288 RESID 41 (A): CA 51.929 51.929 51.259 0.670 RESID 41 (A): CB 18.774 18.774 18.472 0.302 RESID 41 (A): H 8.300 8.300 8.075 0.225 RESID 42 (G): N 106.796 106.796 107.029 -0.233 RESID 42 (G): C 173.379 173.379 172.412 0.967 RESID 42 (G): CA 44.336 44.336 44.303 0.033 RESID 42 (G): H 7.577 7.577 7.468 0.109 RESID 43 (T): N 116.541 116.541 113.371 3.170 RESID 43 (T): HA 5.263 5.263 5.199 0.064 RESID 43 (T): C 174.244 174.244 173.817 0.427 RESID 43 (T): CA 61.137 61.137 60.368 0.769 RESID 43 (T): CB 70.759 70.759 71.473 -0.714 RESID 43 (T): H 8.526 8.526 8.249 0.277 RESID 44 (S): N 120.903 120.903 116.677 4.226 RESID 44 (S): HA 4.759 4.759 4.806 -0.047 RESID 44 (S): C 172.241 172.241 172.991 -0.750 RESID 44 (S): CA 57.340 57.340 57.860 -0.520 RESID 44 (S): CB 65.568 65.568 66.069 -0.500 RESID 44 (S): H 8.904 8.904 9.144 -0.240 RESID 45 (R): N 124.546 124.546 122.147 2.399 RESID 45 (R): HA 5.489 5.489 4.684 0.805 RESID 45 (R): C 175.520 175.520 175.445 0.075 RESID 45 (R): CA 55.101 55.101 55.170 -0.069 RESID 45 (R): CB 32.760 32.760 31.216 1.544 RESID 45 (R): H 8.579 8.579 8.551 0.028 RESID 46 (I): N 127.920 127.920 127.025 0.895 RESID 46 (I): HA 4.460 4.460 4.304 0.156 RESID 46 (I): C 174.450 174.450 174.638 -0.188 RESID 46 (I): CA 60.220 60.220 60.288 -0.068 RESID 46 (I): CB 41.290 41.290 40.168 1.122 RESID 46 (I): H 9.344 9.344 9.058 0.286 RESID 47 (K): N 126.061 126.061 128.008 -1.947 RESID 47 (K): HA 5.514 5.514 4.611 0.903 RESID 47 (K): C 175.790 175.790 174.769 1.021 RESID 47 (K): CA 54.870 54.870 55.565 -0.695 RESID 47 (K): CB 35.386 35.386 34.596 0.790 RESID 47 (K): H 8.734 8.734 8.554 0.180 RESID 48 (Q): N 122.633 122.633 123.919 -1.286 RESID 48 (Q): HA 4.669 4.669 4.772 -0.103 RESID 48 (Q): C 173.659 173.659 173.787 -0.128 RESID 48 (Q): CA 54.895 54.895 54.840 0.055 RESID 48 (Q): CB 33.072 33.072 32.686 0.386 RESID 48 (Q): H 9.228 9.228 8.652 0.576 RESID 49 (A): N 125.634 125.634 122.111 3.523 RESID 49 (A): HA 4.544 4.544 4.843 -0.299 RESID 49 (A): C 175.881 175.881 175.496 0.385 RESID 49 (A): CA 50.993 50.993 51.778 -0.785 RESID 49 (A): CB 22.620 22.620 21.452 1.168 RESID 49 (A): H 8.557 8.557 8.406 0.151 RESID 50 (G): N 105.483 105.483 109.120 -3.637 RESID 50 (G): C 170.217 170.217 171.553 -1.336 RESID 50 (G): CA 45.670 45.670 46.303 -0.633 RESID 50 (G): H 6.865 6.865 8.570 -1.705 RESID 51 (A): N 122.908 122.908 121.824 1.084 RESID 51 (A): HA 5.265 5.265 4.719 0.546 RESID 51 (A): C 176.793 176.793 175.128 1.665 RESID 51 (A): CA 50.736 50.736 50.927 -0.191 RESID 51 (A): CB 21.840 21.840 21.651 0.189 RESID 51 (A): H 8.522 8.522 8.084 0.438 RESID 52 (F): N 115.156 115.156 120.214 -5.058 RESID 52 (F): HA 5.106 5.106 4.877 0.229 RESID 52 (F): C 172.832 172.832 173.783 -0.951 RESID 52 (F): CA 56.890 56.890 57.142 -0.252 RESID 52 (F): CB 42.428 42.428 43.380 -0.952 RESID 52 (F): H 8.191 8.191 8.647 -0.456 RESID 53 (T): N 116.180 116.180 115.960 0.220 RESID 53 (T): HA 4.631 4.631 4.464 0.167 RESID 53 (T): C 172.769 172.769 173.068 -0.299 RESID 53 (T): CA 61.610 61.610 60.848 0.762 RESID 53 (T): CB 70.736 70.736 68.815 1.921 RESID 53 (T): H 8.650 8.650 6.897 1.753 RESID 54 (A): N 127.969 127.969 129.021 -1.052 RESID 54 (A): HA 4.748 4.748 4.743 0.005 RESID 54 (A): C 176.369 176.369 175.204 1.165 RESID 54 (A): CA 51.397 51.397 50.293 1.104 RESID 54 (A): CB 22.010 22.010 22.125 -0.115 RESID 54 (A): H 9.353 9.353 8.706 0.647 RESID 55 (I): N 123.326 123.326 121.435 1.891 RESID 55 (I): HA 4.391 4.391 4.202 0.189 RESID 55 (I): C 176.079 176.079 175.709 0.370 RESID 55 (I): CA 59.138 59.138 60.100 -0.962 RESID 55 (I): CB 39.451 39.451 40.263 -0.812 RESID 55 (I): H 7.856 7.856 8.670 -0.814 RESID 56 (A): N 130.280 130.280 127.777 2.503 RESID 56 (A): HA 3.493 3.493 4.326 -0.833 RESID 56 (A): C 177.405 177.405 177.602 -0.197 RESID 56 (A): CA 54.156 54.156 52.409 1.747 RESID 56 (A): CB 18.871 18.871 18.767 0.104 RESID 56 (A): H 9.104 9.104 8.413 0.691 RESID 57 (E): N 113.081 113.081 118.946 -5.865 RESID 57 (E): HA 3.614 3.614 3.777 -0.163 RESID 57 (E): C 174.959 174.959 175.309 -0.350 RESID 57 (E): CA 58.080 58.080 57.634 0.446 RESID 57 (E): CB 27.141 27.141 28.116 -0.975 RESID 57 (E): H 9.007 9.007 8.882 0.125 RESID 58 (Q): N 119.796 119.796 117.904 1.892 RESID 58 (Q): HA 4.519 4.519 4.638 -0.119 RESID 58 (Q): C 175.217 175.217 174.781 0.436 RESID 58 (Q): CA 54.379 54.379 54.105 0.274 RESID 58 (Q): CB 30.102 30.102 31.612 -1.510 RESID 58 (Q): H 8.061 8.061 7.726 0.335 RESID 59 (R): N 124.810 124.810 125.018 -0.208 RESID 59 (R): HA 4.286 4.286 4.403 -0.117 RESID 59 (R): C 176.396 176.396 175.928 0.468 RESID 59 (R): CA 56.810 56.810 55.710 1.100 RESID 59 (R): CB 30.906 30.906 30.259 0.647 RESID 59 (R): H 8.486 8.486 8.647 -0.161 RESID 60 (V): N 127.238 127.238 128.099 -0.861 RESID 60 (V): HA 4.319 4.319 4.343 -0.024 RESID 60 (V): C 174.543 174.543 174.826 -0.283 RESID 60 (V): CA 61.227 61.227 61.255 -0.028 RESID 60 (V): CB 34.177 34.177 33.887 0.290 RESID 60 (V): H 9.033 9.033 9.127 -0.094 RESID 61 (T): N 120.913 120.913 124.485 -3.572 RESID 61 (T): HA 5.096 5.096 4.618 0.478 RESID 61 (T): C 174.645 174.645 173.816 0.829 RESID 61 (T): CA 60.686 60.686 62.097 -1.411 RESID 61 (T): CB 69.710 69.710 68.876 0.834 RESID 61 (T): H 8.340 8.340 8.651 -0.311 RESID 62 (V): N 117.650 117.650 125.622 -7.972 RESID 62 (V): HA 4.294 4.294 4.148 0.146 RESID 62 (V): C 174.530 174.530 174.846 -0.316 RESID 62 (V): CA 58.641 58.641 61.030 -2.389 RESID 62 (V): CB 34.263 34.263 34.633 -0.370 RESID 62 (V): H 8.658 8.658 9.002 -0.344 RESID 63 (G): N 107.924 107.924 113.978 -6.054 RESID 63 (G): C 172.475 172.475 173.246 -0.771 RESID 63 (G): CA 43.668 43.668 44.563 -0.895 RESID 63 (G): H 7.857 7.857 8.659 -0.802 RESID 64 (N): N 116.073 116.073 120.656 -4.583 RESID 64 (N): HA 4.530 4.530 4.634 -0.104 RESID 64 (N): C 173.307 173.307 174.660 -1.353 RESID 64 (N): CA 55.380 55.380 52.097 3.283 RESID 64 (N): CB 39.159 39.159 38.159 1.000 RESID 64 (N): H 8.933 8.933 8.258 0.675 RESID 65 (V): N 126.612 126.612 118.345 8.267 RESID 65 (V): HA 4.238 4.238 4.525 -0.287 RESID 65 (V): C 173.538 173.538 173.947 -0.409 RESID 65 (V): CA 61.970 61.970 60.094 1.876 RESID 65 (V): CB 33.829 33.829 35.282 -1.453 RESID 65 (V): H 8.548 8.548 8.029 0.519 RESID 66 (V): N 127.886 127.886 125.434 2.452 RESID 66 (V): HA 4.990 4.990 4.551 0.439 RESID 66 (V): C 175.271 175.271 175.575 -0.304 RESID 66 (V): CA 61.360 61.360 60.740 0.620 RESID 66 (V): CB 32.923 32.923 33.599 -0.676 RESID 66 (V): H 8.364 8.364 8.269 0.095 RESID 67 (L): N 126.454 126.454 127.934 -1.480 RESID 67 (L): HA 4.955 4.955 4.766 0.189 RESID 67 (L): C 176.547 176.547 176.140 0.407 RESID 67 (L): CA 52.492 52.492 52.580 -0.088 RESID 67 (L): CB 46.685 46.685 43.439 3.246 RESID 67 (L): H 9.050 9.050 9.175 -0.125 RESID 68 (D): N 119.799 119.799 119.833 -0.034 RESID 68 (D): HA 4.609 4.609 4.597 0.012 RESID 68 (D): C 176.247 176.247 175.847 0.400 RESID 68 (D): CA 55.492 55.492 53.716 1.776 RESID 68 (D): CB 40.566 40.566 41.240 -0.674 RESID 68 (D): H 8.722 8.722 8.588 0.134 RESID 69 (Y): N 123.398 123.398 126.515 -3.117 RESID 69 (Y): HA 4.651 4.651 4.411 0.240 RESID 69 (Y): C 174.253 174.253 173.999 0.254 RESID 69 (Y): CA 57.767 57.767 58.989 -1.222 RESID 69 (Y): CB 40.067 40.067 38.739 1.328 RESID 69 (Y): H 8.603 8.603 7.945 0.658 RESID 70 (S): N 121.308 121.308 122.918 -1.610 RESID 70 (S): HA 4.059 4.059 4.149 -0.090 RESID 70 (S): C 174.851 174.851 174.551 0.300 RESID 70 (S): CA 56.341 56.341 56.292 0.049 RESID 70 (S): CB 64.634 64.634 65.413 -0.779 RESID 70 (S): H 6.749 6.749 8.217 -1.468 RESID 71 (S): N 122.764 122.764 119.363 3.401 RESID 71 (S): HA 4.221 4.221 4.305 -0.084 RESID 71 (S): C 174.098 174.098 175.552 -1.454 RESID 71 (S): CA 60.326 60.326 60.870 -0.544 RESID 71 (S): CB 62.814 62.814 63.017 -0.203 RESID 71 (S): H 8.907 8.907 8.298 0.609 RESID 72 (A): N 122.199 122.199 121.438 0.761 RESID 72 (A): HA 4.320 4.320 4.446 -0.126 RESID 72 (A): C 177.749 177.749 176.791 0.958 RESID 72 (A): CA 52.283 52.283 51.740 0.543 RESID 72 (A): CB 18.950 18.950 18.678 0.272 RESID 72 (A): H 7.869 7.869 8.041 -0.172 RESID 73 (N): N 116.297 116.297 116.492 -0.195 RESID 73 (N): HA 5.076 5.076 4.549 0.527 RESID 73 (N): C 173.794 173.794 174.743 -0.949 RESID 73 (N): CA 51.612 51.612 52.872 -1.260 RESID 73 (N): CB 40.647 40.647 39.190 1.457 RESID 73 (N): H 7.265 7.265 7.557 -0.292 RESID 74 (R): N 118.937 118.937 121.995 -3.058 RESID 74 (R): HA 4.684 4.684 4.434 0.250 RESID 74 (R): C 174.943 174.943 174.051 0.892 RESID 74 (R): CA 54.523 54.523 54.186 0.337 RESID 74 (R): CB 32.331 32.331 29.334 2.997 RESID 74 (R): H 8.529 8.529 8.215 0.314 RESID 75 (Y): N 122.282 122.282 124.042 -1.760 RESID 75 (Y): HA 5.159 5.159 5.242 -0.083 RESID 75 (Y): C 173.593 173.593 174.213 -0.620 RESID 75 (Y): CA 57.080 57.080 56.720 0.360 RESID 75 (Y): CB 41.202 41.202 41.159 0.043 RESID 75 (Y): H 8.691 8.691 8.288 0.403 RESID 76 (A): N 122.606 122.606 124.579 -1.973 RESID 76 (A): HA 4.788 4.788 4.887 -0.099 RESID 76 (A): C 175.765 175.765 174.849 0.916 RESID 76 (A): CA 50.543 50.543 49.985 0.558 RESID 76 (A): CB 23.070 23.070 22.933 0.137 RESID 76 (A): H 8.688 8.688 9.290 -0.602 RESID 77 (A): N 119.325 119.325 120.880 -1.555 RESID 77 (A): HA 5.488 5.488 5.390 0.098 RESID 77 (A): C 174.473 174.473 175.465 -0.992 RESID 77 (A): CA 51.813 51.813 51.109 0.704 RESID 77 (A): CB 24.137 24.137 22.868 1.269 RESID 77 (A): H 8.584 8.584 8.249 0.335 RESID 78 (R): N 122.822 122.822 118.531 4.291 RESID 78 (R): HA 4.938 4.938 5.514 -0.576 RESID 78 (R): C 173.170 173.170 173.892 -0.722 RESID 78 (R): CA 54.890 54.890 55.255 -0.365 RESID 78 (R): CB 34.467 34.467 33.313 1.154 RESID 78 (R): H 8.807 8.807 9.192 -0.385 RESID 79 (L): N 130.548 130.548 126.395 4.153 RESID 79 (L): HA 5.440 5.440 5.303 0.137 RESID 79 (L): C 173.434 173.434 174.479 -1.045 RESID 79 (L): CA 53.186 53.186 53.209 -0.023 RESID 79 (L): CB 45.369 45.369 45.870 -0.501 RESID 79 (L): H 9.055 9.055 8.905 0.150 RESID 80 (D): N 125.928 125.928 127.257 -1.329 RESID 80 (D): HA 5.480 5.480 5.394 0.086 RESID 80 (D): C 175.805 175.805 174.982 0.823 RESID 80 (D): CA 53.794 53.794 52.670 1.124 RESID 80 (D): CB 44.119 44.119 43.623 0.496 RESID 80 (D): H 9.251 9.251 9.097 0.154 RESID 81 (V): N 123.295 123.295 127.443 -4.148 RESID 81 (V): HA 4.843 4.843 4.453 0.390 RESID 81 (V): C 174.136 174.136 174.521 -0.385 RESID 81 (V): CA 61.438 61.438 61.665 -0.227 RESID 81 (V): CB 35.299 35.299 32.693 2.607 RESID 81 (V): H 8.947 8.947 8.827 0.120 RESID 82 (S): N 122.698 122.698 123.101 -0.403 RESID 82 (S): HA 5.380 5.380 5.282 0.098 RESID 82 (S): C 173.016 173.016 173.679 -0.663 RESID 82 (S): CA 57.195 57.195 56.946 0.249 RESID 82 (S): CB 64.477 64.477 64.532 -0.055 RESID 82 (S): H 9.026 9.026 8.672 0.354 RESID 83 (F): N 127.305 127.305 127.017 0.288 RESID 83 (F): HA 4.781 4.781 4.776 0.005 RESID 83 (F): C 174.741 174.741 175.138 -0.397 RESID 83 (F): CA 57.376 57.376 58.079 -0.703 RESID 83 (F): CB 42.094 42.094 40.352 1.742 RESID 83 (F): H 9.012 9.012 8.863 0.149 RESID 84 (G): N 117.337 117.337 116.613 0.724 RESID 84 (G): C 175.295 175.295 175.168 0.127 RESID 84 (G): CA 47.086 47.086 46.478 0.608 RESID 84 (G): H 8.784 8.784 8.500 0.284 RESID 85 (S): N 120.553 120.553 119.846 0.707 RESID 85 (S): HA 4.383 4.383 4.436 -0.053 RESID 85 (S): C 173.796 173.796 174.967 -1.171 RESID 85 (S): CA 59.095 59.095 58.851 0.244 RESID 85 (S): CB 63.360 63.360 64.156 -0.797 RESID 85 (S): H 8.687 8.687 8.405 0.282 RESID 86 (V): N 121.297 121.297 123.116 -1.819 RESID 86 (V): HA 4.504 4.504 4.306 0.198 RESID 86 (V): C 174.888 174.888 173.782 1.106 RESID 86 (V): CA 61.610 61.610 61.775 -0.165 RESID 86 (V): CB 34.210 34.210 33.161 1.049 RESID 86 (V): H 7.963 7.963 7.520 0.443 RESID 87 (T): N 119.631 119.631 123.720 -4.089 RESID 87 (T): HA 5.551 5.551 5.504 0.047 RESID 87 (T): C 174.271 174.271 173.465 0.806 RESID 87 (T): CA 60.550 60.550 61.310 -0.760 RESID 87 (T): CB 71.350 71.350 70.023 1.327 RESID 87 (T): H 8.302 8.302 8.412 -0.110 RESID 88 (I): N 118.811 118.811 122.022 -3.211 RESID 88 (I): HA 4.858 4.858 4.719 0.139 RESID 88 (I): C 174.300 174.300 173.144 1.156 RESID 88 (I): CA 59.380 59.380 59.036 0.344 RESID 88 (I): CB 43.170 43.170 41.305 1.865 RESID 88 (I): H 8.986 8.986 8.724 0.262 RESID 89 (Q): N 120.806 120.806 118.875 1.931 RESID 89 (Q): HA 5.814 5.814 5.696 0.118 RESID 89 (Q): C 175.021 175.021 174.380 0.641 RESID 89 (Q): CA 54.171 54.171 54.382 -0.211 RESID 89 (Q): CB 34.262 34.262 32.780 1.482 RESID 89 (Q): H 8.481 8.481 8.051 0.430 RESID 90 (C): N 118.531 118.531 117.631 0.900 RESID 90 (C): HA 5.010 5.010 4.890 0.120 RESID 90 (C): C 172.402 172.402 172.843 -0.441 RESID 90 (C): CA 54.874 54.874 56.953 -2.079 RESID 90 (C): CB 50.267 50.267 31.299 18.968 RESID 90 (C): H 9.151 9.151 8.808 0.343 RESID 91 (N): N 116.449 116.449 117.813 -1.364 RESID 91 (N): HA 5.615 5.615 5.532 0.083 RESID 91 (N): C 174.994 174.994 174.140 0.854 RESID 91 (N): CA 52.484 52.484 52.177 0.307 RESID 91 (N): CB 43.331 43.331 41.431 1.901 RESID 91 (N): H 8.791 8.791 8.165 0.626 RESID 92 (L): N 123.391 123.391 121.969 1.422 RESID 92 (L): HA 4.286 4.286 4.378 -0.092 RESID 92 (L): C 176.188 176.188 176.606 -0.418 RESID 92 (L): CA 54.863 54.863 54.940 -0.077 RESID 92 (L): CB 45.064 45.064 43.307 1.757 RESID 92 (L): H 8.597 8.597 8.645 -0.048 RESID 93 (D): N 129.020 129.020 127.009 2.011 RESID 93 (D): HA 5.160 5.160 4.891 0.269 RESID 93 (D): C 175.761 175.761 175.466 0.295 RESID 93 (D): CA 50.948 50.948 51.049 -0.101 RESID 93 (D): CB 41.136 41.136 42.266 -1.130 RESID 93 (D): H 9.146 9.146 8.631 0.515 RESID 94 (P): HA 4.304 4.304 4.676 -0.372 RESID 94 (P): C 178.637 178.637 177.992 0.645 RESID 94 (P): CA 64.830 64.830 64.490 0.340 RESID 94 (P): CB 32.579 32.579 32.120 0.459 RESID 95 (E): N 116.747 116.747 116.081 0.666 RESID 95 (E): HA 4.223 4.223 4.297 -0.074 RESID 95 (E): C 177.994 177.994 177.762 0.232 RESID 95 (E): CA 57.773 57.773 57.412 0.361 RESID 95 (E): CB 29.084 29.084 29.776 -0.692 RESID 95 (E): H 8.358 8.358 8.189 0.169 RESID 96 (T): N 109.182 109.182 109.275 -0.093 RESID 96 (T): HA 4.169 4.169 4.523 -0.354 RESID 96 (T): C 175.238 175.238 175.723 -0.485 RESID 96 (T): CA 63.038 63.038 63.393 -0.355 RESID 96 (T): CB 69.640 69.640 69.707 -0.067 RESID 96 (T): H 7.951 7.951 8.195 -0.244 RESID 97 (V): N 121.118 121.118 120.710 0.408 RESID 97 (V): HA 3.770 3.770 3.857 -0.087 RESID 97 (V): C 174.851 174.851 177.053 -2.202 RESID 97 (V): CA 63.272 63.272 64.417 -1.145 RESID 97 (V): CB 30.627 30.627 30.979 -0.352 RESID 97 (V): H 7.175 7.175 7.477 -0.302 RESID 98 (K): N 123.245 123.245 120.929 2.316 RESID 98 (K): HA 4.385 4.385 4.275 0.110 RESID 98 (K): C 175.612 175.612 175.513 0.099 RESID 98 (K): CA 55.812 55.812 56.031 -0.219 RESID 98 (K): CB 33.804 33.804 30.038 3.766 RESID 98 (K): H 7.712 7.712 7.923 -0.211 RESID 99 (L): N 122.457 122.457 116.267 6.190 RESID 99 (L): HA 4.123 4.123 3.861 0.262 RESID 99 (L): C 177.160 177.160 175.974 1.186 RESID 99 (L): CA 55.309 55.309 55.848 -0.539 RESID 99 (L): CB 42.319 42.319 39.626 2.693 RESID 99 (L): H 8.110 8.110 8.438 -0.328 RESID 100 (E): N 120.800 120.800 118.769 2.031 RESID 100 (E): HA 4.151 4.151 4.322 -0.171 RESID 100 (E): C 176.070 176.070 175.361 0.709 RESID 100 (E): CA 56.740 56.740 56.459 0.282 RESID 100 (E): CB 30.060 30.060 29.481 0.579 RESID 100 (E): H 8.340 8.340 7.533 0.807 N HA C CA CB H RESID 3 (Q): 1.222 -0.079 ----- 1.109 0.456 -0.887 RESID 4 (C): -1.987 0.517 -1.169 -3.601 14.953 0.449 RESID 5 (E): -4.218 -0.195 -0.342 -0.008 0.323 -0.151 RESID 6 (V): 4.804 0.089 -0.004 0.823 -0.312 0.367 RESID 7 (E): 0.449 -0.222 -0.684 0.333 -0.624 0.116 RESID 8 (A): -0.044 0.622 -0.129 -1.143 1.616 -0.087 RESID 9 (A): -4.122 -0.100 0.526 0.286 1.157 -0.708 RESID 10 (V): 1.540 0.352 0.288 -0.471 0.542 0.336 RESID 11 (S): -1.857 -0.043 1.413 0.940 -1.066 -0.234 RESID 12 (G): 9.299 ----- 0.324 1.378 ----- 0.699 RESID 13 (G): -4.971 ----- 0.922 0.231 ----- 0.069 RESID 14 (H): 2.058 -0.002 -0.673 0.660 -0.264 0.728 RESID 15 (V): -3.847 0.269 -1.893 -1.238 0.222 0.202 RESID 16 (T): -3.126 0.253 1.322 -1.397 0.675 -0.594 RESID 17 (L): -0.539 0.725 0.061 -0.126 -0.436 0.393 RESID 18 (Q): -6.841 -0.830 -0.822 -0.219 -2.425 -0.124 RESID 19 (G): -1.128 ----- -0.348 0.617 ----- 0.003 RESID 20 (V): -6.832 0.465 0.305 -1.222 1.490 0.274 RESID 21 (I): -1.928 0.012 -0.857 -0.412 2.430 0.054 RESID 22 (T): -5.624 -0.410 -0.453 -0.945 0.732 -0.427 RESID 23 (A): -24.158 0.174 0.486 -0.147 1.994 1.191 RESID 24 (V): -9.061 0.142 -0.845 -1.819 0.101 0.035 RESID 25 (R): -2.098 0.185 -2.160 -0.437 0.695 -0.402 RESID 26 (D): -4.420 -0.450 1.927 0.306 -0.507 -0.134 RESID 27 (G): -2.316 ----- -1.556 1.061 ----- -0.503 RESID 28 (A): -0.290 -0.097 1.083 -0.106 -0.276 -0.075 RESID 29 (G): -0.610 ----- 1.723 1.975 ----- -0.834 RESID 30 (S): 2.141 1.104 -0.361 0.479 0.580 1.402 RESID 31 (Y): 1.906 0.934 0.332 -0.551 1.696 0.577 RESID 32 (K): 1.154 -0.037 -0.467 1.221 1.199 -0.425 RESID 33 (L): 0.892 0.161 -1.328 0.114 1.310 1.552 RESID 34 (A): -0.648 0.500 1.202 0.404 -1.304 -0.292 RESID 35 (V): 2.011 0.297 -0.846 0.074 0.415 0.238 RESID 36 (D): -0.839 0.483 -0.269 -0.859 1.163 0.159 RESID 37 (K): -3.739 -0.761 -0.358 -0.320 -1.288 0.433 RESID 38 (A): 2.382 -0.328 1.083 0.237 -1.081 -0.254 RESID 39 (G): 0.744 ----- 0.130 -0.423 ----- -0.914 RESID 40 (A): 2.779 -0.131 0.784 -0.023 -0.404 0.036 RESID 41 (A): -2.247 -0.033 -0.288 0.670 0.302 0.225 RESID 42 (G): -0.233 ----- 0.967 0.033 ----- 0.109 RESID 43 (T): 3.170 0.064 0.427 0.769 -0.714 0.277 RESID 44 (S): 4.226 -0.047 -0.750 -0.520 -0.500 -0.240 RESID 45 (R): 2.399 0.805 0.075 -0.069 1.544 0.028 RESID 46 (I): 0.895 0.156 -0.188 -0.068 1.122 0.286 RESID 47 (K): -1.947 0.903 1.021 -0.695 0.790 0.180 RESID 48 (Q): -1.286 -0.103 -0.128 0.055 0.386 0.576 RESID 49 (A): 3.523 -0.299 0.385 -0.785 1.168 0.151 RESID 50 (G): -3.637 ----- -1.336 -0.633 ----- -1.705 RESID 51 (A): 1.084 0.546 1.665 -0.191 0.189 0.438 RESID 52 (F): -5.058 0.229 -0.951 -0.252 -0.952 -0.456 RESID 53 (T): 0.220 0.167 -0.299 0.762 1.921 1.753 RESID 54 (A): -1.052 0.005 1.165 1.104 -0.115 0.647 RESID 55 (I): 1.891 0.189 0.370 -0.962 -0.812 -0.814 RESID 56 (A): 2.503 -0.833 -0.197 1.747 0.104 0.691 RESID 57 (E): -5.865 -0.163 -0.350 0.446 -0.975 0.125 RESID 58 (Q): 1.892 -0.119 0.436 0.274 -1.510 0.335 RESID 59 (R): -0.208 -0.117 0.468 1.100 0.647 -0.161 RESID 60 (V): -0.861 -0.024 -0.283 -0.028 0.290 -0.094 RESID 61 (T): -3.572 0.478 0.829 -1.411 0.834 -0.311 RESID 62 (V): -7.972 0.146 -0.316 -2.389 -0.370 -0.344 RESID 63 (G): -6.054 ----- -0.771 -0.895 ----- -0.802 RESID 64 (N): -4.583 -0.104 -1.353 3.283 1.000 0.675 RESID 65 (V): 8.267 -0.287 -0.409 1.876 -1.453 0.519 RESID 66 (V): 2.452 0.439 -0.304 0.620 -0.676 0.095 RESID 67 (L): -1.480 0.189 0.407 -0.088 3.246 -0.125 RESID 68 (D): -0.034 0.012 0.400 1.776 -0.674 0.134 RESID 69 (Y): -3.117 0.240 0.254 -1.222 1.328 0.658 RESID 70 (S): -1.610 -0.090 0.300 0.049 -0.779 -1.468 RESID 71 (S): 3.401 -0.084 -1.454 -0.544 -0.203 0.609 RESID 72 (A): 0.761 -0.126 0.958 0.543 0.272 -0.172 RESID 73 (N): -0.195 0.527 -0.949 -1.260 1.457 -0.292 RESID 74 (R): -3.058 0.250 0.892 0.337 2.997 0.314 RESID 75 (Y): -1.760 -0.083 -0.620 0.360 0.043 0.403 RESID 76 (A): -1.973 -0.099 0.916 0.558 0.137 -0.602 RESID 77 (A): -1.555 0.098 -0.992 0.704 1.269 0.335 RESID 78 (R): 4.291 -0.576 -0.722 -0.365 1.154 -0.385 RESID 79 (L): 4.153 0.137 -1.045 -0.023 -0.501 0.150 RESID 80 (D): -1.329 0.086 0.823 1.124 0.496 0.154 RESID 81 (V): -4.148 0.390 -0.385 -0.227 2.607 0.120 RESID 82 (S): -0.403 0.098 -0.663 0.249 -0.055 0.354 RESID 83 (F): 0.288 0.005 -0.397 -0.703 1.742 0.149 RESID 84 (G): 0.724 ----- 0.127 0.608 ----- 0.284 RESID 85 (S): 0.707 -0.053 -1.171 0.244 -0.797 0.282 RESID 86 (V): -1.819 0.198 1.106 -0.165 1.049 0.443 RESID 87 (T): -4.089 0.047 0.806 -0.760 1.327 -0.110 RESID 88 (I): -3.211 0.139 1.156 0.344 1.865 0.262 RESID 89 (Q): 1.931 0.118 0.641 -0.211 1.482 0.430 RESID 90 (C): 0.900 0.120 -0.441 -2.079 18.968 0.343 RESID 91 (N): -1.364 0.083 0.854 0.307 1.901 0.626 RESID 92 (L): 1.422 -0.092 -0.418 -0.077 1.757 -0.048 RESID 93 (D): 2.011 0.269 0.295 -0.101 -1.130 0.515 RESID 94 (P): ----- -0.372 0.645 0.340 0.459 ----- RESID 95 (E): 0.666 -0.074 0.232 0.361 -0.692 0.169 RESID 96 (T): -0.093 -0.354 -0.485 -0.355 -0.067 -0.244 RESID 97 (V): 0.408 -0.087 -2.202 -1.145 -0.352 -0.302 RESID 98 (K): 2.316 0.110 0.099 -0.219 3.766 -0.211 RESID 99 (L): 6.190 0.262 1.186 -0.539 2.693 -0.328 RESID 100 (E): 2.031 -0.171 0.709 0.282 0.579 0.807 DATA CS_STAT_INFO N RMS: 4.084 ppm Count: 98 Average Difference: 0.774 +/- 4.031 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 109 Average Difference: -0.105 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 98 Average Difference: 0.041 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 99 Average Difference: 0.033 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 2.846 ppm Count: 89 Average Difference: -0.836 +/- 2.736 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 98 Average Difference: -0.073 +/- 0.548 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 122.870 0.210 RESID 2 (V): HA 4.678 4.678 4.433 0.245 RESID 2 (V): C 171.871 171.871 174.786 -2.915 RESID 2 (V): CA 59.500 59.500 60.380 -0.880 RESID 2 (V): CB 34.185 34.185 34.822 -0.637 RESID 2 (V): H 8.041 8.041 8.336 -0.295 RESID 3 (Q): N 123.080 123.080 120.552 2.528 RESID 3 (Q): HA 4.660 4.660 4.783 -0.123 RESID 3 (Q): CA 54.109 54.109 53.061 1.048 RESID 3 (Q): CB 33.338 33.338 33.267 0.071 RESID 3 (Q): H 8.126 8.126 8.999 -0.873 RESID 4 (C): N 115.260 115.260 117.166 -1.906 RESID 4 (C): HA 5.676 5.676 5.214 0.462 RESID 4 (C): C 171.720 171.720 172.889 -1.169 RESID 4 (C): CA 53.402 53.402 56.924 -3.522 RESID 4 (C): CB 45.525 45.525 31.057 14.468 RESID 4 (C): H 8.909 8.909 8.443 0.466 RESID 5 (E): N 117.764 117.764 121.017 -3.253 RESID 5 (E): HA 4.479 4.479 4.765 -0.286 RESID 5 (E): C 174.088 174.088 174.096 -0.008 RESID 5 (E): CA 54.838 54.838 54.525 0.313 RESID 5 (E): CB 34.155 34.155 34.090 0.065 RESID 5 (E): H 8.580 8.580 8.897 -0.317 RESID 6 (V): N 120.471 120.471 115.311 5.160 RESID 6 (V): HA 4.427 4.427 4.429 -0.002 RESID 6 (V): C 174.211 174.211 174.922 -0.711 RESID 6 (V): CA 61.540 61.540 59.668 1.872 RESID 6 (V): CB 32.618 32.618 34.283 -1.665 RESID 6 (V): H 8.588 8.588 8.229 0.359 RESID 7 (E): N 125.816 125.816 122.890 2.926 RESID 7 (E): HA 4.548 4.548 4.796 -0.248 RESID 7 (E): C 174.194 174.194 174.547 -0.353 RESID 7 (E): CA 54.524 54.524 54.418 0.106 RESID 7 (E): CB 33.291 33.291 34.273 -0.982 RESID 7 (E): H 8.820 8.820 9.026 -0.206 RESID 8 (A): N 122.882 122.882 123.039 -0.157 RESID 8 (A): HA 5.238 5.238 4.726 0.512 RESID 8 (A): C 175.557 175.557 175.443 0.114 RESID 8 (A): CA 49.950 49.950 50.931 -0.980 RESID 8 (A): CB 22.730 22.730 21.357 1.373 RESID 8 (A): H 8.410 8.410 8.372 0.038 RESID 9 (A): N 124.110 124.110 127.881 -3.771 RESID 9 (A): HA 4.691 4.691 4.815 -0.124 RESID 9 (A): C 176.300 176.300 176.066 0.234 RESID 9 (A): CA 50.825 50.825 50.197 0.628 RESID 9 (A): CB 21.240 21.240 20.300 0.940 RESID 9 (A): H 8.407 8.407 9.079 -0.672 RESID 10 (V): N 126.780 126.780 126.102 0.678 RESID 10 (V): HA 4.379 4.379 4.084 0.295 RESID 10 (V): C 175.717 175.717 174.919 0.798 RESID 10 (V): CA 61.580 61.580 62.600 -1.020 RESID 10 (V): CB 32.209 32.209 32.134 0.075 RESID 10 (V): H 8.860 8.860 7.912 0.948 RESID 11 (S): N 120.868 120.868 120.544 0.324 RESID 11 (S): HA 4.448 4.448 4.790 -0.342 RESID 11 (S): C 175.498 175.498 174.248 1.250 RESID 11 (S): CA 57.590 57.590 56.549 1.041 RESID 11 (S): CB 64.000 64.000 66.476 -2.476 RESID 11 (S): H 8.478 8.478 8.672 -0.194 RESID 12 (G): N 116.896 116.896 108.284 8.612 RESID 12 (G): C 174.994 174.994 174.745 0.249 RESID 12 (G): CA 47.515 47.515 45.925 1.591 RESID 12 (G): H 9.120 9.120 8.484 0.636 RESID 13 (G): N 108.984 108.984 113.427 -4.443 RESID 13 (G): C 174.440 174.440 173.540 0.900 RESID 13 (G): CA 45.383 45.383 45.047 0.336 RESID 13 (G): H 8.816 8.816 8.100 0.716 RESID 14 (H): N 118.737 118.737 119.067 -0.330 RESID 14 (H): HA 5.458 5.458 5.432 0.026 RESID 14 (H): C 172.243 172.243 173.173 -0.930 RESID 14 (H): CA 54.905 54.905 55.409 -0.504 RESID 14 (H): CB 32.311 32.311 33.921 -1.610 RESID 14 (H): H 8.084 8.084 7.528 0.556 RESID 15 (V): N 120.204 120.204 123.897 -3.693 RESID 15 (V): HA 4.932 4.932 4.807 0.125 RESID 15 (V): C 172.314 172.314 174.191 -1.877 RESID 15 (V): CA 58.540 58.540 60.061 -1.521 RESID 15 (V): CB 34.285 34.285 34.287 -0.002 RESID 15 (V): H 9.369 9.369 9.190 0.179 RESID 16 (T): N 123.685 123.685 126.759 -3.074 RESID 16 (T): HA 5.220 5.220 4.693 0.527 RESID 16 (T): C 174.478 174.478 172.902 1.576 RESID 16 (T): CA 61.481 61.481 62.538 -1.057 RESID 16 (T): CB 70.017 70.017 69.331 0.686 RESID 16 (T): H 8.604 8.604 9.194 -0.590 RESID 17 (L): N 128.958 128.958 129.305 -0.347 RESID 17 (L): HA 5.407 5.407 4.798 0.609 RESID 17 (L): C 174.481 174.481 174.315 0.166 RESID 17 (L): CA 53.999 53.999 53.938 0.061 RESID 17 (L): CB 44.108 44.108 45.090 -0.982 RESID 17 (L): H 9.627 9.627 9.256 0.371 RESID 18 (Q): N 115.227 115.227 121.308 -6.081 RESID 18 (Q): HA 4.465 4.465 5.372 -0.907 RESID 18 (Q): C 174.042 174.042 174.448 -0.406 RESID 18 (Q): CA 53.725 53.725 53.911 -0.186 RESID 18 (Q): CB 31.767 31.767 34.486 -2.719 RESID 18 (Q): H 8.243 8.243 8.638 -0.395 RESID 19 (G): N 107.795 107.795 107.469 0.326 RESID 19 (G): C 172.005 172.005 172.309 -0.304 RESID 19 (G): CA 44.485 44.485 43.771 0.714 RESID 19 (G): H 9.100 9.100 8.907 0.193 RESID 20 (V): N 120.951 120.951 127.590 -6.639 RESID 20 (V): HA 4.634 4.634 4.087 0.547 RESID 20 (V): C 175.670 175.670 175.259 0.411 RESID 20 (V): CA 61.380 61.380 62.603 -1.223 RESID 20 (V): CB 33.990 33.990 32.405 1.585 RESID 20 (V): H 8.859 8.859 8.633 0.226 RESID 21 (I): N 129.511 129.511 131.381 -1.870 RESID 21 (I): HA 4.443 4.443 4.455 -0.012 RESID 21 (I): C 174.567 174.567 175.482 -0.915 RESID 21 (I): CA 59.883 59.883 60.206 -0.323 RESID 21 (I): CB 41.152 41.152 38.787 2.365 RESID 21 (I): H 9.304 9.304 9.195 0.109 RESID 22 (T): N 120.311 120.311 126.000 -5.689 RESID 22 (T): HA 4.479 4.479 4.893 -0.414 RESID 22 (T): C 172.996 172.996 173.465 -0.469 RESID 22 (T): CA 61.647 61.647 62.802 -1.155 RESID 22 (T): CB 70.230 70.230 69.399 0.831 RESID 22 (T): H 8.063 8.063 8.521 -0.458 RESID 23 (A): N 104.959 104.959 129.303 -24.344 RESID 23 (A): HA 5.056 5.056 4.814 0.242 RESID 23 (A): C 177.722 177.722 176.865 0.857 RESID 23 (A): CA 49.963 49.963 50.262 -0.299 RESID 23 (A): CB 22.915 22.915 21.065 1.850 RESID 23 (A): H 9.764 9.764 8.683 1.081 RESID 24 (V): N 113.370 113.370 122.194 -8.824 RESID 24 (V): HA 4.083 4.083 4.025 0.058 RESID 24 (V): C 174.539 174.539 175.586 -1.047 RESID 24 (V): CA 62.339 62.339 63.617 -1.278 RESID 24 (V): CB 31.933 31.933 31.295 0.638 RESID 24 (V): H 8.239 8.239 8.201 0.038 RESID 25 (R): N 116.002 116.002 118.849 -2.847 RESID 25 (R): HA 4.740 4.740 4.525 0.215 RESID 25 (R): C 172.797 172.797 174.373 -1.576 RESID 25 (R): CA 53.284 53.284 53.636 -0.352 RESID 25 (R): CB 33.542 33.542 32.879 0.663 RESID 25 (R): H 7.308 7.308 7.571 -0.263 RESID 26 (D): N 118.075 118.075 122.052 -3.977 RESID 26 (D): HA 4.665 4.665 4.888 -0.223 RESID 26 (D): C 177.721 177.721 175.972 1.749 RESID 26 (D): CA 53.911 53.911 53.676 0.235 RESID 26 (D): CB 41.143 41.143 41.712 -0.569 RESID 26 (D): H 8.301 8.301 8.311 -0.010 RESID 27 (G): N 106.966 106.966 109.887 -2.921 RESID 27 (G): C 170.472 170.472 172.072 -1.600 RESID 27 (G): CA 46.213 46.213 45.447 0.766 RESID 27 (G): H 8.276 8.276 8.814 -0.538 RESID 28 (A): N 122.805 122.805 122.899 -0.094 RESID 28 (A): HA 4.898 4.898 5.110 -0.212 RESID 28 (A): C 176.720 176.720 175.612 1.108 RESID 28 (A): CA 50.756 50.756 50.873 -0.117 RESID 28 (A): CB 21.482 21.482 21.206 0.276 RESID 28 (A): H 8.065 8.065 8.163 -0.098 RESID 29 (G): N 106.538 106.538 107.931 -1.393 RESID 29 (G): C 172.866 172.866 170.964 1.902 RESID 29 (G): CA 45.538 45.538 42.950 2.588 RESID 29 (G): H 7.654 7.654 8.797 -1.143 RESID 30 (S): N 116.216 116.216 113.198 3.018 RESID 30 (S): HA 5.564 5.564 4.677 0.887 RESID 30 (S): C 172.216 172.216 172.660 -0.444 RESID 30 (S): CA 57.505 57.505 56.558 0.947 RESID 30 (S): CB 66.321 66.321 65.766 0.555 RESID 30 (S): H 9.185 9.185 7.754 1.431 RESID 31 (Y): N 118.467 118.467 117.013 1.454 RESID 31 (Y): HA 6.035 6.035 5.095 0.940 RESID 31 (Y): C 174.138 174.138 173.797 0.341 RESID 31 (Y): CA 55.806 55.806 56.360 -0.554 RESID 31 (Y): CB 43.091 43.091 41.353 1.738 RESID 31 (Y): H 9.215 9.215 8.689 0.526 RESID 32 (K): N 121.086 121.086 119.744 1.342 RESID 32 (K): HA 4.772 4.772 4.971 -0.199 RESID 32 (K): C 173.750 173.750 174.356 -0.606 RESID 32 (K): CA 56.495 56.495 55.339 1.156 RESID 32 (K): CB 35.800 35.800 34.818 0.982 RESID 32 (K): H 8.904 8.904 9.300 -0.396 RESID 33 (L): N 128.296 128.296 127.301 0.995 RESID 33 (L): HA 5.329 5.329 4.879 0.450 RESID 33 (L): C 173.389 173.389 174.182 -0.793 RESID 33 (L): CA 53.547 53.547 53.056 0.492 RESID 33 (L): CB 45.460 45.460 44.014 1.446 RESID 33 (L): H 9.663 9.663 9.060 0.603 RESID 34 (A): N 129.791 129.791 130.522 -0.731 RESID 34 (A): HA 5.419 5.419 5.080 0.339 RESID 34 (A): C 176.313 176.313 175.349 0.964 RESID 34 (A): CA 50.605 50.605 49.949 0.656 RESID 34 (A): CB 21.237 21.237 22.256 -1.019 RESID 34 (A): H 9.044 9.044 9.327 -0.283 RESID 35 (V): N 124.532 124.532 122.056 2.476 RESID 35 (V): HA 4.844 4.844 4.603 0.241 RESID 35 (V): C 173.511 173.511 174.259 -0.748 RESID 35 (V): CA 61.113 61.113 61.318 -0.205 RESID 35 (V): CB 35.152 35.152 34.955 0.197 RESID 35 (V): H 9.332 9.332 9.025 0.307 RESID 36 (D): N 127.077 127.077 126.890 0.187 RESID 36 (D): HA 5.560 5.560 5.343 0.217 RESID 36 (D): C 174.146 174.146 174.476 -0.330 RESID 36 (D): CA 53.219 53.219 52.612 0.607 RESID 36 (D): CB 44.387 44.387 43.330 1.057 RESID 36 (D): H 9.169 9.169 9.253 -0.084 RESID 37 (K): N 122.568 122.568 127.434 -4.866 RESID 37 (K): HA 4.673 4.673 5.474 -0.801 RESID 37 (K): C 173.710 173.710 174.232 -0.522 RESID 37 (K): CA 54.410 54.410 54.591 -0.181 RESID 37 (K): CB 34.907 34.907 36.032 -1.125 RESID 37 (K): H 8.665 8.665 8.661 0.004 RESID 38 (A): N 130.221 130.221 129.349 0.872 RESID 38 (A): HA 4.983 4.983 5.279 -0.296 RESID 38 (A): C 176.141 176.141 175.363 0.778 RESID 38 (A): CA 51.093 51.093 50.856 0.237 RESID 38 (A): CB 21.778 21.778 21.512 0.266 RESID 38 (A): H 8.798 8.798 9.121 -0.323 RESID 39 (G): N 109.328 109.328 109.529 -0.201 RESID 39 (G): C 174.208 174.208 174.197 0.011 RESID 39 (G): CA 44.645 44.645 44.279 0.367 RESID 39 (G): H 7.851 7.851 8.282 -0.431 RESID 40 (A): N 125.088 125.088 121.991 3.097 RESID 40 (A): HA 4.051 4.051 4.120 -0.069 RESID 40 (A): C 178.917 178.917 178.288 0.629 RESID 40 (A): CA 54.841 54.841 54.303 0.538 RESID 40 (A): CB 18.293 18.293 18.631 -0.338 RESID 40 (A): H 8.766 8.766 8.419 0.347 RESID 41 (A): N 117.569 117.569 120.189 -2.620 RESID 41 (A): HA 4.419 4.419 4.455 -0.036 RESID 41 (A): C 177.136 177.136 177.608 -0.472 RESID 41 (A): CA 51.929 51.929 51.259 0.670 RESID 41 (A): CB 18.774 18.774 18.599 0.176 RESID 41 (A): H 8.300 8.300 8.021 0.279 RESID 42 (G): N 106.796 106.796 106.825 -0.029 RESID 42 (G): C 173.379 173.379 172.335 1.044 RESID 42 (G): CA 44.336 44.336 44.388 -0.052 RESID 42 (G): H 7.577 7.577 7.619 -0.042 RESID 43 (T): N 116.541 116.541 112.450 4.091 RESID 43 (T): HA 5.263 5.263 5.417 -0.154 RESID 43 (T): C 174.244 174.244 174.271 -0.027 RESID 43 (T): CA 61.137 61.137 60.585 0.552 RESID 43 (T): CB 70.759 70.759 70.428 0.331 RESID 43 (T): H 8.526 8.526 8.207 0.319 RESID 44 (S): N 120.903 120.903 121.345 -0.442 RESID 44 (S): HA 4.759 4.759 4.754 0.005 RESID 44 (S): C 172.241 172.241 173.409 -1.168 RESID 44 (S): CA 57.340 57.340 57.280 0.060 RESID 44 (S): CB 65.568 65.568 65.767 -0.199 RESID 44 (S): H 8.904 8.904 9.219 -0.315 RESID 45 (R): N 124.546 124.546 124.968 -0.422 RESID 45 (R): HA 5.489 5.489 4.726 0.763 RESID 45 (R): C 175.520 175.520 175.777 -0.257 RESID 45 (R): CA 55.101 55.101 54.706 0.395 RESID 45 (R): CB 32.760 32.760 30.321 2.439 RESID 45 (R): H 8.579 8.579 8.640 -0.061 RESID 46 (I): N 127.920 127.920 127.035 0.885 RESID 46 (I): HA 4.460 4.460 4.374 0.086 RESID 46 (I): C 174.450 174.450 174.749 -0.299 RESID 46 (I): CA 60.220 60.220 60.444 -0.224 RESID 46 (I): CB 41.290 41.290 40.488 0.802 RESID 46 (I): H 9.344 9.344 9.095 0.249 RESID 47 (K): N 126.061 126.061 126.145 -0.084 RESID 47 (K): HA 5.514 5.514 4.845 0.669 RESID 47 (K): C 175.790 175.790 175.182 0.608 RESID 47 (K): CA 54.870 54.870 55.580 -0.710 RESID 47 (K): CB 35.386 35.386 35.304 0.082 RESID 47 (K): H 8.734 8.734 8.597 0.137 RESID 48 (Q): N 122.633 122.633 124.892 -2.259 RESID 48 (Q): HA 4.669 4.669 4.649 0.020 RESID 48 (Q): C 173.659 173.659 173.797 -0.138 RESID 48 (Q): CA 54.895 54.895 54.930 -0.035 RESID 48 (Q): CB 33.072 33.072 32.182 0.890 RESID 48 (Q): H 9.228 9.228 9.069 0.159 RESID 49 (A): N 125.634 125.634 126.012 -0.378 RESID 49 (A): HA 4.544 4.544 5.393 -0.849 RESID 49 (A): C 175.881 175.881 176.325 -0.444 RESID 49 (A): CA 50.993 50.993 51.013 -0.020 RESID 49 (A): CB 22.620 22.620 21.689 0.931 RESID 49 (A): H 8.557 8.557 8.504 0.053 RESID 50 (G): N 105.483 105.483 108.299 -2.816 RESID 50 (G): C 170.217 170.217 171.571 -1.354 RESID 50 (G): CA 45.670 45.670 46.047 -0.377 RESID 50 (G): H 6.865 6.865 8.449 -1.584 RESID 51 (A): N 122.908 122.908 122.087 0.821 RESID 51 (A): HA 5.265 5.265 4.893 0.372 RESID 51 (A): C 176.793 176.793 175.178 1.615 RESID 51 (A): CA 50.736 50.736 50.733 0.003 RESID 51 (A): CB 21.840 21.840 21.681 0.159 RESID 51 (A): H 8.522 8.522 8.095 0.427 RESID 52 (F): N 115.156 115.156 121.024 -5.868 RESID 52 (F): HA 5.106 5.106 4.882 0.224 RESID 52 (F): C 172.832 172.832 173.839 -1.007 RESID 52 (F): CA 56.890 56.890 56.567 0.323 RESID 52 (F): CB 42.428 42.428 42.846 -0.418 RESID 52 (F): H 8.191 8.191 9.001 -0.810 RESID 53 (T): N 116.180 116.180 116.861 -0.681 RESID 53 (T): HA 4.631 4.631 4.504 0.127 RESID 53 (T): C 172.769 172.769 173.174 -0.405 RESID 53 (T): CA 61.610 61.610 61.398 0.212 RESID 53 (T): CB 70.736 70.736 68.298 2.438 RESID 53 (T): H 8.650 8.650 6.748 1.902 RESID 54 (A): N 127.969 127.969 129.710 -1.741 RESID 54 (A): HA 4.748 4.748 4.783 -0.035 RESID 54 (A): C 176.369 176.369 175.009 1.360 RESID 54 (A): CA 51.397 51.397 50.242 1.155 RESID 54 (A): CB 22.010 22.010 22.486 -0.476 RESID 54 (A): H 9.353 9.353 8.695 0.658 RESID 55 (I): N 123.326 123.326 120.681 2.645 RESID 55 (I): HA 4.391 4.391 4.339 0.052 RESID 55 (I): C 176.079 176.079 175.369 0.710 RESID 55 (I): CA 59.138 59.138 59.570 -0.432 RESID 55 (I): CB 39.451 39.451 41.305 -1.854 RESID 55 (I): H 7.856 7.856 8.618 -0.762 RESID 56 (A): N 130.280 130.280 128.449 1.831 RESID 56 (A): HA 3.493 3.493 4.351 -0.858 RESID 56 (A): C 177.405 177.405 177.708 -0.303 RESID 56 (A): CA 54.156 54.156 52.380 1.776 RESID 56 (A): CB 18.871 18.871 18.757 0.114 RESID 56 (A): H 9.104 9.104 8.492 0.612 RESID 57 (E): N 113.081 113.081 119.089 -6.008 RESID 57 (E): HA 3.614 3.614 3.784 -0.170 RESID 57 (E): C 174.959 174.959 175.326 -0.367 RESID 57 (E): CA 58.080 58.080 57.533 0.547 RESID 57 (E): CB 27.141 27.141 28.248 -1.107 RESID 57 (E): H 9.007 9.007 8.911 0.096 RESID 58 (Q): N 119.796 119.796 117.590 2.206 RESID 58 (Q): HA 4.519 4.519 4.675 -0.156 RESID 58 (Q): C 175.217 175.217 174.749 0.468 RESID 58 (Q): CA 54.379 54.379 53.673 0.706 RESID 58 (Q): CB 30.102 30.102 31.576 -1.474 RESID 58 (Q): H 8.061 8.061 7.747 0.314 RESID 59 (R): N 124.810 124.810 122.763 2.047 RESID 59 (R): HA 4.286 4.286 4.503 -0.217 RESID 59 (R): C 176.396 176.396 175.956 0.440 RESID 59 (R): CA 56.810 56.810 55.893 0.917 RESID 59 (R): CB 30.906 30.906 30.808 0.098 RESID 59 (R): H 8.486 8.486 8.563 -0.077 RESID 60 (V): N 127.238 127.238 127.689 -0.451 RESID 60 (V): HA 4.319 4.319 4.353 -0.034 RESID 60 (V): C 174.543 174.543 174.943 -0.400 RESID 60 (V): CA 61.227 61.227 60.910 0.317 RESID 60 (V): CB 34.177 34.177 33.716 0.461 RESID 60 (V): H 9.033 9.033 9.237 -0.204 RESID 61 (T): N 120.913 120.913 124.574 -3.661 RESID 61 (T): HA 5.096 5.096 4.712 0.384 RESID 61 (T): C 174.645 174.645 173.775 0.870 RESID 61 (T): CA 60.686 60.686 61.971 -1.285 RESID 61 (T): CB 69.710 69.710 69.230 0.480 RESID 61 (T): H 8.340 8.340 8.594 -0.254 RESID 62 (V): N 117.650 117.650 125.601 -7.951 RESID 62 (V): HA 4.294 4.294 4.087 0.207 RESID 62 (V): C 174.530 174.530 175.123 -0.593 RESID 62 (V): CA 58.641 58.641 60.734 -2.093 RESID 62 (V): CB 34.263 34.263 35.191 -0.928 RESID 62 (V): H 8.658 8.658 8.944 -0.286 RESID 63 (G): N 107.924 107.924 113.508 -5.584 RESID 63 (G): C 172.475 172.475 173.333 -0.858 RESID 63 (G): CA 43.668 43.668 44.804 -1.136 RESID 63 (G): H 7.857 7.857 8.566 -0.709 RESID 64 (N): N 116.073 116.073 120.297 -4.224 RESID 64 (N): HA 4.530 4.530 4.651 -0.121 RESID 64 (N): C 173.307 173.307 174.993 -1.686 RESID 64 (N): CA 55.380 55.380 52.685 2.695 RESID 64 (N): CB 39.159 39.159 38.902 0.257 RESID 64 (N): H 8.933 8.933 7.864 1.069 RESID 65 (V): N 126.612 126.612 125.446 1.166 RESID 65 (V): HA 4.238 4.238 4.275 -0.037 RESID 65 (V): C 173.538 173.538 174.605 -1.067 RESID 65 (V): CA 61.970 61.970 61.281 0.689 RESID 65 (V): CB 33.829 33.829 34.571 -0.742 RESID 65 (V): H 8.548 8.548 8.489 0.059 RESID 66 (V): N 127.886 127.886 127.430 0.456 RESID 66 (V): HA 4.990 4.990 4.445 0.545 RESID 66 (V): C 175.271 175.271 175.815 -0.544 RESID 66 (V): CA 61.360 61.360 60.851 0.509 RESID 66 (V): CB 32.923 32.923 31.637 1.286 RESID 66 (V): H 8.364 8.364 8.468 -0.104 RESID 67 (L): N 126.454 126.454 127.580 -1.126 RESID 67 (L): HA 4.955 4.955 4.712 0.243 RESID 67 (L): C 176.547 176.547 176.340 0.207 RESID 67 (L): CA 52.492 52.492 52.149 0.343 RESID 67 (L): CB 46.685 46.685 43.219 3.466 RESID 67 (L): H 9.050 9.050 9.070 -0.020 RESID 68 (D): N 119.799 119.799 119.564 0.235 RESID 68 (D): HA 4.609 4.609 4.723 -0.114 RESID 68 (D): C 176.247 176.247 175.791 0.456 RESID 68 (D): CA 55.492 55.492 53.682 1.810 RESID 68 (D): CB 40.566 40.566 41.039 -0.473 RESID 68 (D): H 8.722 8.722 8.589 0.133 RESID 69 (Y): N 123.398 123.398 125.965 -2.567 RESID 69 (Y): HA 4.651 4.651 4.511 0.140 RESID 69 (Y): C 174.253 174.253 173.974 0.279 RESID 69 (Y): CA 57.767 57.767 58.703 -0.936 RESID 69 (Y): CB 40.067 40.067 38.956 1.111 RESID 69 (Y): H 8.603 8.603 8.093 0.510 RESID 70 (S): N 121.308 121.308 122.691 -1.383 RESID 70 (S): HA 4.059 4.059 4.140 -0.081 RESID 70 (S): C 174.851 174.851 174.496 0.355 RESID 70 (S): CA 56.341 56.341 56.438 -0.097 RESID 70 (S): CB 64.634 64.634 65.603 -0.969 RESID 70 (S): H 6.749 6.749 8.250 -1.501 RESID 71 (S): N 122.764 122.764 118.767 3.997 RESID 71 (S): HA 4.221 4.221 4.276 -0.055 RESID 71 (S): C 174.098 174.098 175.517 -1.419 RESID 71 (S): CA 60.326 60.326 60.734 -0.408 RESID 71 (S): CB 62.814 62.814 62.937 -0.123 RESID 71 (S): H 8.907 8.907 8.355 0.552 RESID 72 (A): N 122.199 122.199 122.032 0.167 RESID 72 (A): HA 4.320 4.320 4.401 -0.081 RESID 72 (A): C 177.749 177.749 177.267 0.482 RESID 72 (A): CA 52.283 52.283 51.605 0.679 RESID 72 (A): CB 18.950 18.950 18.552 0.398 RESID 72 (A): H 7.869 7.869 7.857 0.012 RESID 73 (N): N 116.297 116.297 117.746 -1.449 RESID 73 (N): HA 5.076 5.076 4.478 0.598 RESID 73 (N): C 173.794 173.794 174.844 -1.050 RESID 73 (N): CA 51.612 51.612 52.849 -1.237 RESID 73 (N): CB 40.647 40.647 39.203 1.444 RESID 73 (N): H 7.265 7.265 7.553 -0.288 RESID 74 (R): N 118.937 118.937 122.734 -3.797 RESID 74 (R): HA 4.684 4.684 4.429 0.255 RESID 74 (R): C 174.943 174.943 174.152 0.791 RESID 74 (R): CA 54.523 54.523 54.260 0.263 RESID 74 (R): CB 32.331 32.331 29.674 2.658 RESID 74 (R): H 8.529 8.529 7.894 0.635 RESID 75 (Y): N 122.282 122.282 124.288 -2.006 RESID 75 (Y): HA 5.159 5.159 5.249 -0.090 RESID 75 (Y): C 173.593 173.593 174.202 -0.609 RESID 75 (Y): CA 57.080 57.080 56.592 0.488 RESID 75 (Y): CB 41.202 41.202 40.876 0.326 RESID 75 (Y): H 8.691 8.691 8.390 0.301 RESID 76 (A): N 122.606 122.606 124.649 -2.043 RESID 76 (A): HA 4.788 4.788 4.884 -0.096 RESID 76 (A): C 175.765 175.765 174.858 0.907 RESID 76 (A): CA 50.543 50.543 49.935 0.608 RESID 76 (A): CB 23.070 23.070 22.920 0.150 RESID 76 (A): H 8.688 8.688 9.311 -0.623 RESID 77 (A): N 119.325 119.325 120.999 -1.674 RESID 77 (A): HA 5.488 5.488 5.282 0.206 RESID 77 (A): C 174.473 174.473 175.491 -1.018 RESID 77 (A): CA 51.813 51.813 51.228 0.585 RESID 77 (A): CB 24.137 24.137 23.175 0.962 RESID 77 (A): H 8.584 8.584 8.389 0.195 RESID 78 (R): N 122.822 122.822 121.317 1.505 RESID 78 (R): HA 4.938 4.938 5.325 -0.387 RESID 78 (R): C 173.170 173.170 173.661 -0.491 RESID 78 (R): CA 54.890 54.890 55.612 -0.722 RESID 78 (R): CB 34.467 34.467 34.107 0.360 RESID 78 (R): H 8.807 8.807 9.122 -0.315 RESID 79 (L): N 130.548 130.548 128.839 1.709 RESID 79 (L): HA 5.440 5.440 5.345 0.095 RESID 79 (L): C 173.434 173.434 174.332 -0.898 RESID 79 (L): CA 53.186 53.186 53.280 -0.094 RESID 79 (L): CB 45.369 45.369 45.753 -0.384 RESID 79 (L): H 9.055 9.055 8.596 0.459 RESID 80 (D): N 125.928 125.928 126.898 -0.970 RESID 80 (D): HA 5.480 5.480 5.468 0.012 RESID 80 (D): C 175.805 175.805 175.400 0.405 RESID 80 (D): CA 53.794 53.794 52.329 1.465 RESID 80 (D): CB 44.119 44.119 42.851 1.268 RESID 80 (D): H 9.251 9.251 9.246 0.005 RESID 81 (V): N 123.295 123.295 127.677 -4.382 RESID 81 (V): HA 4.843 4.843 4.469 0.374 RESID 81 (V): C 174.136 174.136 174.557 -0.421 RESID 81 (V): CA 61.438 61.438 61.818 -0.380 RESID 81 (V): CB 35.299 35.299 31.931 3.368 RESID 81 (V): H 8.947 8.947 8.900 0.047 RESID 82 (S): N 122.698 122.698 123.727 -1.029 RESID 82 (S): HA 5.380 5.380 5.316 0.064 RESID 82 (S): C 173.016 173.016 173.358 -0.342 RESID 82 (S): CA 57.195 57.195 56.520 0.675 RESID 82 (S): CB 64.477 64.477 64.528 -0.051 RESID 82 (S): H 9.026 9.026 8.681 0.345 RESID 83 (F): N 127.305 127.305 128.046 -0.741 RESID 83 (F): HA 4.781 4.781 4.938 -0.157 RESID 83 (F): C 174.741 174.741 175.437 -0.696 RESID 83 (F): CA 57.376 57.376 57.466 -0.090 RESID 83 (F): CB 42.094 42.094 41.144 0.950 RESID 83 (F): H 9.012 9.012 8.817 0.195 RESID 84 (G): N 117.337 117.337 116.693 0.644 RESID 84 (G): C 175.295 175.295 175.109 0.186 RESID 84 (G): CA 47.086 47.086 46.574 0.512 RESID 84 (G): H 8.784 8.784 8.538 0.246 RESID 85 (S): N 120.553 120.553 119.625 0.928 RESID 85 (S): HA 4.383 4.383 4.470 -0.087 RESID 85 (S): C 173.796 173.796 174.755 -0.959 RESID 85 (S): CA 59.095 59.095 58.387 0.708 RESID 85 (S): CB 63.360 63.360 64.401 -1.041 RESID 85 (S): H 8.687 8.687 8.374 0.313 RESID 86 (V): N 121.297 121.297 123.658 -2.361 RESID 86 (V): HA 4.504 4.504 4.226 0.278 RESID 86 (V): C 174.888 174.888 173.898 0.990 RESID 86 (V): CA 61.610 61.610 62.328 -0.718 RESID 86 (V): CB 34.210 34.210 33.453 0.757 RESID 86 (V): H 7.963 7.963 7.601 0.362 RESID 87 (T): N 119.631 119.631 124.034 -4.403 RESID 87 (T): HA 5.551 5.551 5.459 0.092 RESID 87 (T): C 174.271 174.271 173.473 0.798 RESID 87 (T): CA 60.550 60.550 61.850 -1.300 RESID 87 (T): CB 71.350 71.350 69.846 1.504 RESID 87 (T): H 8.302 8.302 8.364 -0.062 RESID 88 (I): N 118.811 118.811 121.930 -3.119 RESID 88 (I): HA 4.858 4.858 4.857 0.001 RESID 88 (I): C 174.300 174.300 173.272 1.028 RESID 88 (I): CA 59.380 59.380 59.257 0.123 RESID 88 (I): CB 43.170 43.170 42.505 0.665 RESID 88 (I): H 8.986 8.986 8.752 0.234 RESID 89 (Q): N 120.806 120.806 118.589 2.217 RESID 89 (Q): HA 5.814 5.814 5.679 0.135 RESID 89 (Q): C 175.021 175.021 174.704 0.317 RESID 89 (Q): CA 54.171 54.171 54.530 -0.359 RESID 89 (Q): CB 34.262 34.262 32.812 1.450 RESID 89 (Q): H 8.481 8.481 8.351 0.130 RESID 90 (C): N 118.531 118.531 117.287 1.244 RESID 90 (C): HA 5.010 5.010 4.823 0.187 RESID 90 (C): C 172.402 172.402 172.640 -0.238 RESID 90 (C): CA 54.874 54.874 56.601 -1.727 RESID 90 (C): CB 50.267 50.267 31.392 18.875 RESID 90 (C): H 9.151 9.151 8.926 0.225 RESID 91 (N): N 116.449 116.449 119.199 -2.750 RESID 91 (N): HA 5.615 5.615 5.521 0.094 RESID 91 (N): C 174.994 174.994 173.789 1.205 RESID 91 (N): CA 52.484 52.484 52.793 -0.309 RESID 91 (N): CB 43.331 43.331 42.236 1.095 RESID 91 (N): H 8.791 8.791 8.395 0.396 RESID 92 (L): N 123.391 123.391 125.326 -1.935 RESID 92 (L): HA 4.286 4.286 4.535 -0.249 RESID 92 (L): C 176.188 176.188 175.873 0.315 RESID 92 (L): CA 54.863 54.863 54.995 -0.132 RESID 92 (L): CB 45.064 45.064 43.485 1.579 RESID 92 (L): H 8.597 8.597 8.826 -0.229 RESID 93 (D): N 129.020 129.020 128.057 0.963 RESID 93 (D): HA 5.160 5.160 4.947 0.213 RESID 93 (D): C 175.761 175.761 175.692 0.069 RESID 93 (D): CA 50.948 50.948 52.452 -1.504 RESID 93 (D): CB 41.136 41.136 41.298 -0.162 RESID 93 (D): H 9.146 9.146 8.606 0.540 RESID 94 (P): HA 4.304 4.304 4.563 -0.259 RESID 94 (P): C 178.637 178.637 177.937 0.700 RESID 94 (P): CA 64.830 64.830 64.844 -0.014 RESID 94 (P): CB 32.579 32.579 32.166 0.412 RESID 95 (E): N 116.747 116.747 115.074 1.673 RESID 95 (E): HA 4.223 4.223 4.209 0.014 RESID 95 (E): C 177.994 177.994 177.908 0.086 RESID 95 (E): CA 57.773 57.773 57.787 -0.014 RESID 95 (E): CB 29.084 29.084 29.155 -0.071 RESID 95 (E): H 8.358 8.358 8.677 -0.319 RESID 96 (T): N 109.182 109.182 109.345 -0.163 RESID 96 (T): HA 4.169 4.169 4.405 -0.236 RESID 96 (T): C 175.238 175.238 175.726 -0.488 RESID 96 (T): CA 63.038 63.038 63.405 -0.367 RESID 96 (T): CB 69.640 69.640 70.024 -0.384 RESID 96 (T): H 7.951 7.951 8.055 -0.104 RESID 97 (V): N 121.118 121.118 120.516 0.602 RESID 97 (V): HA 3.770 3.770 3.812 -0.042 RESID 97 (V): C 174.851 174.851 176.246 -1.395 RESID 97 (V): CA 63.272 63.272 64.501 -1.229 RESID 97 (V): CB 30.627 30.627 31.354 -0.727 RESID 97 (V): H 7.175 7.175 7.469 -0.294 RESID 98 (K): N 123.245 123.245 121.110 2.135 RESID 98 (K): HA 4.385 4.385 4.233 0.152 RESID 98 (K): C 175.612 175.612 175.817 -0.205 RESID 98 (K): CA 55.812 55.812 56.343 -0.531 RESID 98 (K): CB 33.804 33.804 30.429 3.375 RESID 98 (K): H 7.712 7.712 7.915 -0.203 RESID 99 (L): N 122.457 122.457 117.788 4.669 RESID 99 (L): HA 4.123 4.123 3.677 0.446 RESID 99 (L): C 177.160 177.160 175.564 1.596 RESID 99 (L): CA 55.309 55.309 55.233 0.075 RESID 99 (L): CB 42.319 42.319 39.148 3.171 RESID 99 (L): H 8.110 8.110 8.560 -0.450 RESID 100 (E): N 120.800 120.800 119.417 1.383 RESID 100 (E): HA 4.151 4.151 4.057 0.094 RESID 100 (E): C 176.070 176.070 175.155 0.915 RESID 100 (E): CA 56.740 56.740 56.298 0.442 RESID 100 (E): CB 30.060 30.060 30.168 -0.108 RESID 100 (E): H 8.340 8.340 7.909 0.431 N HA C CA CB H RESID 3 (Q): 2.528 -0.123 ----- 1.048 0.071 -0.873 RESID 4 (C): -1.906 0.462 -1.169 -3.522 14.468 0.466 RESID 5 (E): -3.253 -0.286 -0.008 0.313 0.065 -0.317 RESID 6 (V): 5.160 -0.002 -0.711 1.872 -1.665 0.359 RESID 7 (E): 2.926 -0.248 -0.353 0.106 -0.982 -0.206 RESID 8 (A): -0.157 0.512 0.114 -0.980 1.373 0.038 RESID 9 (A): -3.771 -0.124 0.234 0.628 0.940 -0.672 RESID 10 (V): 0.678 0.295 0.798 -1.020 0.075 0.948 RESID 11 (S): 0.324 -0.342 1.250 1.041 -2.476 -0.194 RESID 12 (G): 8.612 ----- 0.249 1.591 ----- 0.636 RESID 13 (G): -4.443 ----- 0.900 0.336 ----- 0.716 RESID 14 (H): -0.330 0.026 -0.930 -0.504 -1.610 0.556 RESID 15 (V): -3.693 0.125 -1.877 -1.521 -0.002 0.179 RESID 16 (T): -3.074 0.527 1.576 -1.057 0.686 -0.590 RESID 17 (L): -0.347 0.609 0.166 0.061 -0.982 0.371 RESID 18 (Q): -6.081 -0.907 -0.406 -0.186 -2.719 -0.395 RESID 19 (G): 0.326 ----- -0.304 0.714 ----- 0.193 RESID 20 (V): -6.639 0.547 0.411 -1.223 1.585 0.226 RESID 21 (I): -1.870 -0.012 -0.915 -0.323 2.365 0.109 RESID 22 (T): -5.689 -0.414 -0.469 -1.155 0.831 -0.458 RESID 23 (A): -24.344 0.242 0.857 -0.299 1.850 1.081 RESID 24 (V): -8.824 0.058 -1.047 -1.278 0.638 0.038 RESID 25 (R): -2.847 0.215 -1.576 -0.352 0.663 -0.263 RESID 26 (D): -3.977 -0.223 1.749 0.235 -0.569 -0.010 RESID 27 (G): -2.921 ----- -1.600 0.766 ----- -0.538 RESID 28 (A): -0.094 -0.212 1.108 -0.117 0.276 -0.098 RESID 29 (G): -1.393 ----- 1.902 2.588 ----- -1.143 RESID 30 (S): 3.018 0.887 -0.444 0.947 0.555 1.431 RESID 31 (Y): 1.454 0.940 0.341 -0.554 1.738 0.526 RESID 32 (K): 1.342 -0.199 -0.606 1.156 0.982 -0.396 RESID 33 (L): 0.995 0.450 -0.793 0.492 1.446 0.603 RESID 34 (A): -0.731 0.339 0.964 0.656 -1.019 -0.283 RESID 35 (V): 2.476 0.241 -0.748 -0.205 0.197 0.307 RESID 36 (D): 0.187 0.217 -0.330 0.607 1.057 -0.084 RESID 37 (K): -4.866 -0.801 -0.522 -0.181 -1.125 0.004 RESID 38 (A): 0.872 -0.296 0.778 0.237 0.266 -0.323 RESID 39 (G): -0.201 ----- 0.011 0.367 ----- -0.431 RESID 40 (A): 3.097 -0.069 0.629 0.538 -0.338 0.347 RESID 41 (A): -2.620 -0.036 -0.472 0.670 0.176 0.279 RESID 42 (G): -0.029 ----- 1.044 -0.052 ----- -0.042 RESID 43 (T): 4.091 -0.154 -0.027 0.552 0.331 0.319 RESID 44 (S): -0.442 0.005 -1.168 0.060 -0.199 -0.315 RESID 45 (R): -0.422 0.763 -0.257 0.395 2.439 -0.061 RESID 46 (I): 0.885 0.086 -0.299 -0.224 0.802 0.249 RESID 47 (K): -0.084 0.669 0.608 -0.710 0.082 0.137 RESID 48 (Q): -2.259 0.020 -0.138 -0.035 0.890 0.159 RESID 49 (A): -0.378 -0.849 -0.444 -0.020 0.931 0.053 RESID 50 (G): -2.816 ----- -1.354 -0.377 ----- -1.584 RESID 51 (A): 0.821 0.372 1.615 0.003 0.159 0.427 RESID 52 (F): -5.868 0.224 -1.007 0.323 -0.418 -0.810 RESID 53 (T): -0.681 0.127 -0.405 0.212 2.438 1.902 RESID 54 (A): -1.741 -0.035 1.360 1.155 -0.476 0.658 RESID 55 (I): 2.645 0.052 0.710 -0.432 -1.854 -0.762 RESID 56 (A): 1.831 -0.858 -0.303 1.776 0.114 0.612 RESID 57 (E): -6.008 -0.170 -0.367 0.547 -1.107 0.096 RESID 58 (Q): 2.206 -0.156 0.468 0.706 -1.474 0.314 RESID 59 (R): 2.047 -0.217 0.440 0.917 0.098 -0.077 RESID 60 (V): -0.451 -0.034 -0.400 0.317 0.461 -0.204 RESID 61 (T): -3.661 0.384 0.870 -1.285 0.480 -0.254 RESID 62 (V): -7.951 0.207 -0.593 -2.093 -0.928 -0.286 RESID 63 (G): -5.584 ----- -0.858 -1.136 ----- -0.709 RESID 64 (N): -4.224 -0.121 -1.686 2.695 0.257 1.069 RESID 65 (V): 1.166 -0.037 -1.067 0.689 -0.742 0.059 RESID 66 (V): 0.456 0.545 -0.544 0.509 1.286 -0.104 RESID 67 (L): -1.126 0.243 0.207 0.343 3.466 -0.020 RESID 68 (D): 0.235 -0.114 0.456 1.810 -0.473 0.133 RESID 69 (Y): -2.567 0.140 0.279 -0.936 1.111 0.510 RESID 70 (S): -1.383 -0.081 0.355 -0.097 -0.969 -1.501 RESID 71 (S): 3.997 -0.055 -1.419 -0.408 -0.123 0.552 RESID 72 (A): 0.167 -0.081 0.482 0.679 0.398 0.012 RESID 73 (N): -1.449 0.598 -1.050 -1.237 1.444 -0.288 RESID 74 (R): -3.797 0.255 0.791 0.263 2.658 0.635 RESID 75 (Y): -2.006 -0.090 -0.609 0.488 0.326 0.301 RESID 76 (A): -2.043 -0.096 0.907 0.608 0.150 -0.623 RESID 77 (A): -1.674 0.206 -1.018 0.585 0.962 0.195 RESID 78 (R): 1.505 -0.387 -0.491 -0.722 0.360 -0.315 RESID 79 (L): 1.709 0.095 -0.898 -0.094 -0.384 0.459 RESID 80 (D): -0.970 0.012 0.405 1.465 1.268 0.005 RESID 81 (V): -4.382 0.374 -0.421 -0.380 3.368 0.047 RESID 82 (S): -1.029 0.064 -0.342 0.675 -0.051 0.345 RESID 83 (F): -0.741 -0.157 -0.696 -0.090 0.950 0.195 RESID 84 (G): 0.644 ----- 0.186 0.512 ----- 0.246 RESID 85 (S): 0.928 -0.087 -0.959 0.708 -1.041 0.313 RESID 86 (V): -2.361 0.278 0.990 -0.718 0.757 0.362 RESID 87 (T): -4.403 0.092 0.798 -1.300 1.504 -0.062 RESID 88 (I): -3.119 0.001 1.028 0.123 0.665 0.234 RESID 89 (Q): 2.217 0.135 0.317 -0.359 1.450 0.130 RESID 90 (C): 1.244 0.187 -0.238 -1.727 18.875 0.225 RESID 91 (N): -2.750 0.094 1.205 -0.309 1.095 0.396 RESID 92 (L): -1.935 -0.249 0.315 -0.132 1.579 -0.229 RESID 93 (D): 0.963 0.213 0.069 -1.504 -0.162 0.540 RESID 94 (P): ----- -0.259 0.700 -0.014 0.412 ----- RESID 95 (E): 1.673 0.014 0.086 -0.014 -0.071 -0.319 RESID 96 (T): -0.163 -0.236 -0.488 -0.367 -0.384 -0.104 RESID 97 (V): 0.602 -0.042 -1.395 -1.229 -0.727 -0.294 RESID 98 (K): 2.135 0.152 -0.205 -0.531 3.375 -0.203 RESID 99 (L): 4.669 0.446 1.596 0.075 3.171 -0.450 RESID 100 (E): 1.383 0.094 0.915 0.442 -0.108 0.431 DATA CS_STAT_INFO N RMS: 3.900 ppm Count: 98 Average Difference: 1.022 +/- 3.783 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 109 Average Difference: -0.085 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 98 Average Difference: 0.062 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.950 ppm Count: 99 Average Difference: -0.027 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 2.825 ppm Count: 89 Average Difference: -0.748 +/- 2.739 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 98 Average Difference: -0.046 +/- 0.533 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 126.651 -3.571 RESID 2 (V): HA 4.678 4.678 4.313 0.365 RESID 2 (V): C 171.871 171.871 175.340 -3.469 RESID 2 (V): CA 59.500 59.500 61.086 -1.586 RESID 2 (V): CB 34.185 34.185 32.900 1.285 RESID 2 (V): H 8.041 8.041 8.562 -0.521 RESID 3 (Q): N 123.080 123.080 123.003 0.077 RESID 3 (Q): HA 4.660 4.660 4.752 -0.092 RESID 3 (Q): CA 54.109 54.109 52.843 1.266 RESID 3 (Q): CB 33.338 33.338 32.694 0.644 RESID 3 (Q): H 8.126 8.126 9.015 -0.889 RESID 4 (C): N 115.260 115.260 117.006 -1.746 RESID 4 (C): HA 5.676 5.676 5.162 0.514 RESID 4 (C): C 171.720 171.720 173.307 -1.587 RESID 4 (C): CA 53.402 53.402 57.073 -3.671 RESID 4 (C): CB 45.525 45.525 30.968 14.557 RESID 4 (C): H 8.909 8.909 8.494 0.415 RESID 5 (E): N 117.764 117.764 120.493 -2.729 RESID 5 (E): HA 4.479 4.479 4.718 -0.239 RESID 5 (E): C 174.088 174.088 173.995 0.093 RESID 5 (E): CA 54.838 54.838 54.888 -0.049 RESID 5 (E): CB 34.155 34.155 34.109 0.046 RESID 5 (E): H 8.580 8.580 8.529 0.051 RESID 6 (V): N 120.471 120.471 116.294 4.177 RESID 6 (V): HA 4.427 4.427 4.377 0.050 RESID 6 (V): C 174.211 174.211 174.957 -0.746 RESID 6 (V): CA 61.540 61.540 60.868 0.672 RESID 6 (V): CB 32.618 32.618 33.750 -1.132 RESID 6 (V): H 8.588 8.588 8.131 0.457 RESID 7 (E): N 125.816 125.816 126.405 -0.589 RESID 7 (E): HA 4.548 4.548 4.906 -0.358 RESID 7 (E): C 174.194 174.194 175.211 -1.017 RESID 7 (E): CA 54.524 54.524 53.761 0.763 RESID 7 (E): CB 33.291 33.291 33.775 -0.484 RESID 7 (E): H 8.820 8.820 8.892 -0.072 RESID 8 (A): N 122.882 122.882 123.014 -0.132 RESID 8 (A): HA 5.238 5.238 4.685 0.553 RESID 8 (A): C 175.557 175.557 175.398 0.159 RESID 8 (A): CA 49.950 49.950 51.176 -1.226 RESID 8 (A): CB 22.730 22.730 21.445 1.285 RESID 8 (A): H 8.410 8.410 8.224 0.186 RESID 9 (A): N 124.110 124.110 127.793 -3.683 RESID 9 (A): HA 4.691 4.691 5.143 -0.452 RESID 9 (A): C 176.300 176.300 176.136 0.164 RESID 9 (A): CA 50.825 50.825 50.079 0.746 RESID 9 (A): CB 21.240 21.240 20.587 0.653 RESID 9 (A): H 8.407 8.407 9.194 -0.787 RESID 10 (V): N 126.780 126.780 124.549 2.231 RESID 10 (V): HA 4.379 4.379 3.904 0.475 RESID 10 (V): C 175.717 175.717 175.399 0.318 RESID 10 (V): CA 61.580 61.580 62.584 -1.004 RESID 10 (V): CB 32.209 32.209 31.706 0.503 RESID 10 (V): H 8.860 8.860 8.724 0.136 RESID 11 (S): N 120.868 120.868 121.253 -0.385 RESID 11 (S): HA 4.448 4.448 4.655 -0.207 RESID 11 (S): C 175.498 175.498 174.490 1.008 RESID 11 (S): CA 57.590 57.590 55.887 1.703 RESID 11 (S): CB 64.000 64.000 65.098 -1.098 RESID 11 (S): H 8.478 8.478 8.756 -0.278 RESID 12 (G): N 116.896 116.896 108.648 8.248 RESID 12 (G): C 174.994 174.994 174.743 0.251 RESID 12 (G): CA 47.515 47.515 46.032 1.483 RESID 12 (G): H 9.120 9.120 8.683 0.437 RESID 13 (G): N 108.984 108.984 114.316 -5.332 RESID 13 (G): C 174.440 174.440 173.488 0.952 RESID 13 (G): CA 45.383 45.383 45.051 0.332 RESID 13 (G): H 8.816 8.816 8.516 0.300 RESID 14 (H): N 118.737 118.737 118.445 0.292 RESID 14 (H): HA 5.458 5.458 5.350 0.108 RESID 14 (H): C 172.243 172.243 173.180 -0.937 RESID 14 (H): CA 54.905 54.905 55.360 -0.455 RESID 14 (H): CB 32.311 32.311 33.580 -1.269 RESID 14 (H): H 8.084 8.084 7.631 0.453 RESID 15 (V): N 120.204 120.204 125.196 -4.992 RESID 15 (V): HA 4.932 4.932 4.561 0.371 RESID 15 (V): C 172.314 172.314 174.369 -2.055 RESID 15 (V): CA 58.540 58.540 59.563 -1.023 RESID 15 (V): CB 34.285 34.285 33.821 0.464 RESID 15 (V): H 9.369 9.369 9.023 0.346 RESID 16 (T): N 123.685 123.685 126.713 -3.028 RESID 16 (T): HA 5.220 5.220 4.881 0.339 RESID 16 (T): C 174.478 174.478 173.125 1.353 RESID 16 (T): CA 61.481 61.481 62.991 -1.510 RESID 16 (T): CB 70.017 70.017 69.210 0.807 RESID 16 (T): H 8.604 8.604 9.201 -0.597 RESID 17 (L): N 128.958 128.958 128.927 0.031 RESID 17 (L): HA 5.407 5.407 4.639 0.768 RESID 17 (L): C 174.481 174.481 174.273 0.208 RESID 17 (L): CA 53.999 53.999 54.066 -0.067 RESID 17 (L): CB 44.108 44.108 44.993 -0.885 RESID 17 (L): H 9.627 9.627 9.230 0.397 RESID 18 (Q): N 115.227 115.227 120.718 -5.491 RESID 18 (Q): HA 4.465 4.465 5.179 -0.714 RESID 18 (Q): C 174.042 174.042 174.411 -0.369 RESID 18 (Q): CA 53.725 53.725 54.302 -0.577 RESID 18 (Q): CB 31.767 31.767 34.378 -2.611 RESID 18 (Q): H 8.243 8.243 8.309 -0.066 RESID 19 (G): N 107.795 107.795 107.523 0.272 RESID 19 (G): C 172.005 172.005 172.793 -0.788 RESID 19 (G): CA 44.485 44.485 43.983 0.502 RESID 19 (G): H 9.100 9.100 8.837 0.263 RESID 20 (V): N 120.951 120.951 127.737 -6.786 RESID 20 (V): HA 4.634 4.634 4.097 0.537 RESID 20 (V): C 175.670 175.670 175.138 0.532 RESID 20 (V): CA 61.380 61.380 62.627 -1.247 RESID 20 (V): CB 33.990 33.990 32.576 1.414 RESID 20 (V): H 8.859 8.859 9.327 -0.468 RESID 21 (I): N 129.511 129.511 130.788 -1.277 RESID 21 (I): HA 4.443 4.443 4.485 -0.042 RESID 21 (I): C 174.567 174.567 175.481 -0.914 RESID 21 (I): CA 59.883 59.883 60.132 -0.249 RESID 21 (I): CB 41.152 41.152 39.346 1.806 RESID 21 (I): H 9.304 9.304 9.242 0.062 RESID 22 (T): N 120.311 120.311 126.071 -5.760 RESID 22 (T): HA 4.479 4.479 4.912 -0.433 RESID 22 (T): C 172.996 172.996 173.454 -0.458 RESID 22 (T): CA 61.647 61.647 62.598 -0.951 RESID 22 (T): CB 70.230 70.230 69.364 0.866 RESID 22 (T): H 8.063 8.063 8.649 -0.586 RESID 23 (A): N 104.959 104.959 130.281 -25.322 RESID 23 (A): HA 5.056 5.056 4.924 0.132 RESID 23 (A): C 177.722 177.722 177.428 0.294 RESID 23 (A): CA 49.963 49.963 49.911 0.052 RESID 23 (A): CB 22.915 22.915 20.958 1.957 RESID 23 (A): H 9.764 9.764 8.378 1.386 RESID 24 (V): N 113.370 113.370 122.887 -9.517 RESID 24 (V): HA 4.083 4.083 3.892 0.191 RESID 24 (V): C 174.539 174.539 175.140 -0.601 RESID 24 (V): CA 62.339 62.339 64.504 -2.165 RESID 24 (V): CB 31.933 31.933 31.890 0.044 RESID 24 (V): H 8.239 8.239 8.407 -0.168 RESID 25 (R): N 116.002 116.002 118.048 -2.046 RESID 25 (R): HA 4.740 4.740 4.545 0.195 RESID 25 (R): C 172.797 172.797 174.565 -1.768 RESID 25 (R): CA 53.284 53.284 53.967 -0.682 RESID 25 (R): CB 33.542 33.542 32.588 0.954 RESID 25 (R): H 7.308 7.308 7.743 -0.435 RESID 26 (D): N 118.075 118.075 121.404 -3.329 RESID 26 (D): HA 4.665 4.665 5.032 -0.367 RESID 26 (D): C 177.721 177.721 176.123 1.598 RESID 26 (D): CA 53.911 53.911 53.753 0.158 RESID 26 (D): CB 41.143 41.143 41.649 -0.506 RESID 26 (D): H 8.301 8.301 8.288 0.013 RESID 27 (G): N 106.966 106.966 108.787 -1.821 RESID 27 (G): C 170.472 170.472 172.116 -1.644 RESID 27 (G): CA 46.213 46.213 44.958 1.255 RESID 27 (G): H 8.276 8.276 8.420 -0.144 RESID 28 (A): N 122.805 122.805 123.300 -0.495 RESID 28 (A): HA 4.898 4.898 5.019 -0.121 RESID 28 (A): C 176.720 176.720 175.569 1.151 RESID 28 (A): CA 50.756 50.756 50.790 -0.034 RESID 28 (A): CB 21.482 21.482 21.898 -0.416 RESID 28 (A): H 8.065 8.065 8.144 -0.079 RESID 29 (G): N 106.538 106.538 106.468 0.070 RESID 29 (G): C 172.866 172.866 170.919 1.947 RESID 29 (G): CA 45.538 45.538 43.630 1.907 RESID 29 (G): H 7.654 7.654 8.621 -0.967 RESID 30 (S): N 116.216 116.216 113.890 2.326 RESID 30 (S): HA 5.564 5.564 4.617 0.947 RESID 30 (S): C 172.216 172.216 172.506 -0.290 RESID 30 (S): CA 57.505 57.505 56.661 0.844 RESID 30 (S): CB 66.321 66.321 65.585 0.735 RESID 30 (S): H 9.185 9.185 7.599 1.586 RESID 31 (Y): N 118.467 118.467 117.011 1.456 RESID 31 (Y): HA 6.035 6.035 5.046 0.989 RESID 31 (Y): C 174.138 174.138 173.931 0.207 RESID 31 (Y): CA 55.806 55.806 56.355 -0.548 RESID 31 (Y): CB 43.091 43.091 41.390 1.701 RESID 31 (Y): H 9.215 9.215 8.770 0.445 RESID 32 (K): N 121.086 121.086 120.790 0.296 RESID 32 (K): HA 4.772 4.772 4.782 -0.010 RESID 32 (K): C 173.750 173.750 174.382 -0.632 RESID 32 (K): CA 56.495 56.495 55.073 1.422 RESID 32 (K): CB 35.800 35.800 34.202 1.598 RESID 32 (K): H 8.904 8.904 9.378 -0.474 RESID 33 (L): N 128.296 128.296 127.502 0.794 RESID 33 (L): HA 5.329 5.329 5.046 0.283 RESID 33 (L): C 173.389 173.389 174.240 -0.851 RESID 33 (L): CA 53.547 53.547 53.120 0.427 RESID 33 (L): CB 45.460 45.460 44.300 1.160 RESID 33 (L): H 9.663 9.663 8.406 1.256 RESID 34 (A): N 129.791 129.791 130.262 -0.471 RESID 34 (A): HA 5.419 5.419 4.976 0.443 RESID 34 (A): C 176.313 176.313 175.098 1.215 RESID 34 (A): CA 50.605 50.605 50.114 0.491 RESID 34 (A): CB 21.237 21.237 22.670 -1.433 RESID 34 (A): H 9.044 9.044 9.342 -0.298 RESID 35 (V): N 124.532 124.532 121.596 2.936 RESID 35 (V): HA 4.844 4.844 4.593 0.251 RESID 35 (V): C 173.511 173.511 174.158 -0.647 RESID 35 (V): CA 61.113 61.113 60.961 0.152 RESID 35 (V): CB 35.152 35.152 34.962 0.190 RESID 35 (V): H 9.332 9.332 9.053 0.279 RESID 36 (D): N 127.077 127.077 127.373 -0.296 RESID 36 (D): HA 5.560 5.560 5.114 0.446 RESID 36 (D): C 174.146 174.146 174.326 -0.180 RESID 36 (D): CA 53.219 53.219 53.103 0.116 RESID 36 (D): CB 44.387 44.387 43.186 1.201 RESID 36 (D): H 9.169 9.169 9.170 -0.001 RESID 37 (K): N 122.568 122.568 127.399 -4.831 RESID 37 (K): HA 4.673 4.673 5.595 -0.922 RESID 37 (K): C 173.710 173.710 174.350 -0.640 RESID 37 (K): CA 54.410 54.410 54.427 -0.017 RESID 37 (K): CB 34.907 34.907 36.231 -1.324 RESID 37 (K): H 8.665 8.665 9.055 -0.390 RESID 38 (A): N 130.221 130.221 128.578 1.643 RESID 38 (A): HA 4.983 4.983 5.192 -0.209 RESID 38 (A): C 176.141 176.141 175.212 0.929 RESID 38 (A): CA 51.093 51.093 51.415 -0.322 RESID 38 (A): CB 21.778 21.778 21.639 0.139 RESID 38 (A): H 8.798 8.798 9.037 -0.239 RESID 39 (G): N 109.328 109.328 109.476 -0.148 RESID 39 (G): C 174.208 174.208 174.126 0.082 RESID 39 (G): CA 44.645 44.645 44.270 0.375 RESID 39 (G): H 7.851 7.851 8.558 -0.707 RESID 40 (A): N 125.088 125.088 122.856 2.232 RESID 40 (A): HA 4.051 4.051 4.115 -0.064 RESID 40 (A): C 178.917 178.917 178.279 0.638 RESID 40 (A): CA 54.841 54.841 54.946 -0.105 RESID 40 (A): CB 18.293 18.293 18.194 0.099 RESID 40 (A): H 8.766 8.766 8.574 0.192 RESID 41 (A): N 117.569 117.569 119.038 -1.469 RESID 41 (A): HA 4.419 4.419 4.333 0.086 RESID 41 (A): C 177.136 177.136 177.762 -0.626 RESID 41 (A): CA 51.929 51.929 51.390 0.539 RESID 41 (A): CB 18.774 18.774 18.676 0.098 RESID 41 (A): H 8.300 8.300 8.102 0.198 RESID 42 (G): N 106.796 106.796 106.742 0.054 RESID 42 (G): C 173.379 173.379 172.444 0.935 RESID 42 (G): CA 44.336 44.336 44.325 0.011 RESID 42 (G): H 7.577 7.577 7.544 0.033 RESID 43 (T): N 116.541 116.541 113.562 2.979 RESID 43 (T): HA 5.263 5.263 5.016 0.247 RESID 43 (T): C 174.244 174.244 174.068 0.176 RESID 43 (T): CA 61.137 61.137 61.138 -0.001 RESID 43 (T): CB 70.759 70.759 70.525 0.234 RESID 43 (T): H 8.526 8.526 8.253 0.273 RESID 44 (S): N 120.903 120.903 120.684 0.219 RESID 44 (S): HA 4.759 4.759 4.736 0.023 RESID 44 (S): C 172.241 172.241 173.118 -0.877 RESID 44 (S): CA 57.340 57.340 57.705 -0.364 RESID 44 (S): CB 65.568 65.568 66.133 -0.565 RESID 44 (S): H 8.904 8.904 9.222 -0.318 RESID 45 (R): N 124.546 124.546 124.529 0.017 RESID 45 (R): HA 5.489 5.489 4.744 0.745 RESID 45 (R): C 175.520 175.520 175.589 -0.069 RESID 45 (R): CA 55.101 55.101 54.927 0.174 RESID 45 (R): CB 32.760 32.760 30.987 1.773 RESID 45 (R): H 8.579 8.579 8.651 -0.072 RESID 46 (I): N 127.920 127.920 126.878 1.042 RESID 46 (I): HA 4.460 4.460 4.401 0.059 RESID 46 (I): C 174.450 174.450 174.409 0.041 RESID 46 (I): CA 60.220 60.220 60.379 -0.159 RESID 46 (I): CB 41.290 41.290 40.885 0.405 RESID 46 (I): H 9.344 9.344 9.159 0.185 RESID 47 (K): N 126.061 126.061 127.149 -1.088 RESID 47 (K): HA 5.514 5.514 4.797 0.717 RESID 47 (K): C 175.790 175.790 175.159 0.631 RESID 47 (K): CA 54.870 54.870 55.847 -0.978 RESID 47 (K): CB 35.386 35.386 35.364 0.022 RESID 47 (K): H 8.734 8.734 8.575 0.159 RESID 48 (Q): N 122.633 122.633 126.125 -3.492 RESID 48 (Q): HA 4.669 4.669 4.642 0.027 RESID 48 (Q): C 173.659 173.659 173.845 -0.186 RESID 48 (Q): CA 54.895 54.895 55.093 -0.198 RESID 48 (Q): CB 33.072 33.072 32.527 0.545 RESID 48 (Q): H 9.228 9.228 8.995 0.233 RESID 49 (A): N 125.634 125.634 126.196 -0.562 RESID 49 (A): HA 4.544 4.544 5.038 -0.494 RESID 49 (A): C 175.881 175.881 176.376 -0.495 RESID 49 (A): CA 50.993 50.993 51.127 -0.134 RESID 49 (A): CB 22.620 22.620 21.183 1.437 RESID 49 (A): H 8.557 8.557 8.487 0.070 RESID 50 (G): N 105.483 105.483 108.881 -3.398 RESID 50 (G): C 170.217 170.217 171.572 -1.355 RESID 50 (G): CA 45.670 45.670 46.120 -0.450 RESID 50 (G): H 6.865 6.865 8.266 -1.401 RESID 51 (A): N 122.908 122.908 121.818 1.090 RESID 51 (A): HA 5.265 5.265 4.889 0.376 RESID 51 (A): C 176.793 176.793 175.223 1.570 RESID 51 (A): CA 50.736 50.736 50.665 0.071 RESID 51 (A): CB 21.840 21.840 21.683 0.157 RESID 51 (A): H 8.522 8.522 8.117 0.405 RESID 52 (F): N 115.156 115.156 120.488 -5.332 RESID 52 (F): HA 5.106 5.106 4.943 0.163 RESID 52 (F): C 172.832 172.832 173.670 -0.838 RESID 52 (F): CA 56.890 56.890 56.971 -0.081 RESID 52 (F): CB 42.428 42.428 43.073 -0.645 RESID 52 (F): H 8.191 8.191 8.859 -0.668 RESID 53 (T): N 116.180 116.180 114.200 1.980 RESID 53 (T): HA 4.631 4.631 4.625 0.006 RESID 53 (T): C 172.769 172.769 172.952 -0.183 RESID 53 (T): CA 61.610 61.610 60.648 0.962 RESID 53 (T): CB 70.736 70.736 68.842 1.894 RESID 53 (T): H 8.650 8.650 6.712 1.938 RESID 54 (A): N 127.969 127.969 129.419 -1.450 RESID 54 (A): HA 4.748 4.748 4.738 0.010 RESID 54 (A): C 176.369 176.369 175.457 0.912 RESID 54 (A): CA 51.397 51.397 50.286 1.111 RESID 54 (A): CB 22.010 22.010 21.773 0.237 RESID 54 (A): H 9.353 9.353 8.566 0.787 RESID 55 (I): N 123.326 123.326 121.961 1.365 RESID 55 (I): HA 4.391 4.391 4.116 0.275 RESID 55 (I): C 176.079 176.079 175.835 0.244 RESID 55 (I): CA 59.138 59.138 60.516 -1.378 RESID 55 (I): CB 39.451 39.451 39.844 -0.393 RESID 55 (I): H 7.856 7.856 8.715 -0.859 RESID 56 (A): N 130.280 130.280 128.367 1.913 RESID 56 (A): HA 3.493 3.493 4.366 -0.873 RESID 56 (A): C 177.405 177.405 177.616 -0.211 RESID 56 (A): CA 54.156 54.156 52.326 1.830 RESID 56 (A): CB 18.871 18.871 18.581 0.290 RESID 56 (A): H 9.104 9.104 8.428 0.676 RESID 57 (E): N 113.081 113.081 120.021 -6.940 RESID 57 (E): HA 3.614 3.614 3.774 -0.160 RESID 57 (E): C 174.959 174.959 175.582 -0.623 RESID 57 (E): CA 58.080 58.080 57.354 0.726 RESID 57 (E): CB 27.141 27.141 28.432 -1.291 RESID 57 (E): H 9.007 9.007 8.972 0.035 RESID 58 (Q): N 119.796 119.796 117.870 1.926 RESID 58 (Q): HA 4.519 4.519 4.673 -0.154 RESID 58 (Q): C 175.217 175.217 174.664 0.553 RESID 58 (Q): CA 54.379 54.379 53.948 0.431 RESID 58 (Q): CB 30.102 30.102 31.085 -0.983 RESID 58 (Q): H 8.061 8.061 7.637 0.424 RESID 59 (R): N 124.810 124.810 123.439 1.371 RESID 59 (R): HA 4.286 4.286 4.419 -0.133 RESID 59 (R): C 176.396 176.396 175.924 0.472 RESID 59 (R): CA 56.810 56.810 55.935 0.875 RESID 59 (R): CB 30.906 30.906 30.668 0.238 RESID 59 (R): H 8.486 8.486 8.699 -0.213 RESID 60 (V): N 127.238 127.238 127.995 -0.757 RESID 60 (V): HA 4.319 4.319 4.379 -0.060 RESID 60 (V): C 174.543 174.543 174.842 -0.299 RESID 60 (V): CA 61.227 61.227 61.112 0.115 RESID 60 (V): CB 34.177 34.177 33.990 0.187 RESID 60 (V): H 9.033 9.033 9.134 -0.101 RESID 61 (T): N 120.913 120.913 124.851 -3.938 RESID 61 (T): HA 5.096 5.096 4.516 0.580 RESID 61 (T): C 174.645 174.645 173.660 0.985 RESID 61 (T): CA 60.686 60.686 61.999 -1.313 RESID 61 (T): CB 69.710 69.710 68.984 0.726 RESID 61 (T): H 8.340 8.340 8.661 -0.321 RESID 62 (V): N 117.650 117.650 125.310 -7.660 RESID 62 (V): HA 4.294 4.294 4.086 0.208 RESID 62 (V): C 174.530 174.530 175.176 -0.646 RESID 62 (V): CA 58.641 58.641 60.882 -2.241 RESID 62 (V): CB 34.263 34.263 34.910 -0.647 RESID 62 (V): H 8.658 8.658 8.789 -0.131 RESID 63 (G): N 107.924 107.924 114.059 -6.135 RESID 63 (G): C 172.475 172.475 173.021 -0.546 RESID 63 (G): CA 43.668 43.668 44.879 -1.211 RESID 63 (G): H 7.857 7.857 8.548 -0.691 RESID 64 (N): N 116.073 116.073 118.323 -2.250 RESID 64 (N): HA 4.530 4.530 4.869 -0.339 RESID 64 (N): C 173.307 173.307 175.070 -1.763 RESID 64 (N): CA 55.380 55.380 52.336 3.044 RESID 64 (N): CB 39.159 39.159 38.704 0.455 RESID 64 (N): H 8.933 8.933 7.910 1.023 RESID 65 (V): N 126.612 126.612 118.653 7.959 RESID 65 (V): HA 4.238 4.238 4.577 -0.339 RESID 65 (V): C 173.538 173.538 173.974 -0.436 RESID 65 (V): CA 61.970 61.970 60.110 1.860 RESID 65 (V): CB 33.829 33.829 34.589 -0.760 RESID 65 (V): H 8.548 8.548 8.345 0.203 RESID 66 (V): N 127.886 127.886 125.080 2.806 RESID 66 (V): HA 4.990 4.990 4.623 0.367 RESID 66 (V): C 175.271 175.271 175.734 -0.463 RESID 66 (V): CA 61.360 61.360 61.320 0.040 RESID 66 (V): CB 32.923 32.923 33.051 -0.128 RESID 66 (V): H 8.364 8.364 8.246 0.118 RESID 67 (L): N 126.454 126.454 126.961 -0.507 RESID 67 (L): HA 4.955 4.955 4.767 0.188 RESID 67 (L): C 176.547 176.547 176.457 0.090 RESID 67 (L): CA 52.492 52.492 51.963 0.529 RESID 67 (L): CB 46.685 46.685 43.068 3.617 RESID 67 (L): H 9.050 9.050 9.080 -0.030 RESID 68 (D): N 119.799 119.799 119.071 0.728 RESID 68 (D): HA 4.609 4.609 4.318 0.291 RESID 68 (D): C 176.247 176.247 175.905 0.342 RESID 68 (D): CA 55.492 55.492 53.312 2.179 RESID 68 (D): CB 40.566 40.566 40.784 -0.218 RESID 68 (D): H 8.722 8.722 8.608 0.114 RESID 69 (Y): N 123.398 123.398 125.664 -2.266 RESID 69 (Y): HA 4.651 4.651 4.481 0.170 RESID 69 (Y): C 174.253 174.253 174.103 0.150 RESID 69 (Y): CA 57.767 57.767 58.998 -1.231 RESID 69 (Y): CB 40.067 40.067 38.605 1.462 RESID 69 (Y): H 8.603 8.603 7.927 0.676 RESID 70 (S): N 121.308 121.308 122.063 -0.755 RESID 70 (S): HA 4.059 4.059 4.246 -0.187 RESID 70 (S): C 174.851 174.851 174.053 0.798 RESID 70 (S): CA 56.341 56.341 56.667 -0.326 RESID 70 (S): CB 64.634 64.634 65.394 -0.760 RESID 70 (S): H 6.749 6.749 8.308 -1.559 RESID 71 (S): N 122.764 122.764 121.139 1.625 RESID 71 (S): HA 4.221 4.221 4.285 -0.064 RESID 71 (S): C 174.098 174.098 175.641 -1.543 RESID 71 (S): CA 60.326 60.326 60.365 -0.040 RESID 71 (S): CB 62.814 62.814 63.083 -0.269 RESID 71 (S): H 8.907 8.907 8.230 0.677 RESID 72 (A): N 122.199 122.199 120.915 1.284 RESID 72 (A): HA 4.320 4.320 4.371 -0.051 RESID 72 (A): C 177.749 177.749 177.108 0.641 RESID 72 (A): CA 52.283 52.283 51.562 0.721 RESID 72 (A): CB 18.950 18.950 18.085 0.865 RESID 72 (A): H 7.869 7.869 8.040 -0.171 RESID 73 (N): N 116.297 116.297 116.633 -0.336 RESID 73 (N): HA 5.076 5.076 4.465 0.611 RESID 73 (N): C 173.794 173.794 174.713 -0.919 RESID 73 (N): CA 51.612 51.612 52.996 -1.384 RESID 73 (N): CB 40.647 40.647 39.369 1.278 RESID 73 (N): H 7.265 7.265 7.493 -0.228 RESID 74 (R): N 118.937 118.937 121.153 -2.216 RESID 74 (R): HA 4.684 4.684 4.519 0.165 RESID 74 (R): C 174.943 174.943 174.074 0.869 RESID 74 (R): CA 54.523 54.523 53.927 0.596 RESID 74 (R): CB 32.331 32.331 30.083 2.248 RESID 74 (R): H 8.529 8.529 7.936 0.593 RESID 75 (Y): N 122.282 122.282 124.147 -1.865 RESID 75 (Y): HA 5.159 5.159 5.224 -0.065 RESID 75 (Y): C 173.593 173.593 174.370 -0.777 RESID 75 (Y): CA 57.080 57.080 56.664 0.416 RESID 75 (Y): CB 41.202 41.202 40.365 0.837 RESID 75 (Y): H 8.691 8.691 8.676 0.015 RESID 76 (A): N 122.606 122.606 125.169 -2.563 RESID 76 (A): HA 4.788 4.788 4.879 -0.091 RESID 76 (A): C 175.765 175.765 174.863 0.902 RESID 76 (A): CA 50.543 50.543 49.876 0.667 RESID 76 (A): CB 23.070 23.070 22.861 0.209 RESID 76 (A): H 8.688 8.688 9.292 -0.604 RESID 77 (A): N 119.325 119.325 120.696 -1.371 RESID 77 (A): HA 5.488 5.488 5.372 0.116 RESID 77 (A): C 174.473 174.473 175.463 -0.990 RESID 77 (A): CA 51.813 51.813 51.022 0.791 RESID 77 (A): CB 24.137 24.137 22.922 1.215 RESID 77 (A): H 8.584 8.584 8.139 0.445 RESID 78 (R): N 122.822 122.822 119.087 3.735 RESID 78 (R): HA 4.938 4.938 5.650 -0.712 RESID 78 (R): C 173.170 173.170 173.949 -0.779 RESID 78 (R): CA 54.890 54.890 55.225 -0.335 RESID 78 (R): CB 34.467 34.467 32.675 1.792 RESID 78 (R): H 8.807 8.807 9.187 -0.380 RESID 79 (L): N 130.548 130.548 126.816 3.732 RESID 79 (L): HA 5.440 5.440 5.417 0.023 RESID 79 (L): C 173.434 173.434 174.584 -1.150 RESID 79 (L): CA 53.186 53.186 53.337 -0.151 RESID 79 (L): CB 45.369 45.369 45.995 -0.626 RESID 79 (L): H 9.055 9.055 8.933 0.122 RESID 80 (D): N 125.928 125.928 128.151 -2.223 RESID 80 (D): HA 5.480 5.480 5.522 -0.042 RESID 80 (D): C 175.805 175.805 175.586 0.219 RESID 80 (D): CA 53.794 53.794 53.769 0.025 RESID 80 (D): CB 44.119 44.119 42.461 1.658 RESID 80 (D): H 9.251 9.251 9.201 0.050 RESID 81 (V): N 123.295 123.295 126.132 -2.837 RESID 81 (V): HA 4.843 4.843 4.475 0.368 RESID 81 (V): C 174.136 174.136 174.631 -0.495 RESID 81 (V): CA 61.438 61.438 61.810 -0.373 RESID 81 (V): CB 35.299 35.299 31.809 3.490 RESID 81 (V): H 8.947 8.947 8.893 0.054 RESID 82 (S): N 122.698 122.698 123.651 -0.953 RESID 82 (S): HA 5.380 5.380 5.326 0.054 RESID 82 (S): C 173.016 173.016 173.638 -0.622 RESID 82 (S): CA 57.195 57.195 56.522 0.673 RESID 82 (S): CB 64.477 64.477 64.280 0.197 RESID 82 (S): H 9.026 9.026 8.600 0.426 RESID 83 (F): N 127.305 127.305 128.068 -0.763 RESID 83 (F): HA 4.781 4.781 4.763 0.018 RESID 83 (F): C 174.741 174.741 175.482 -0.741 RESID 83 (F): CA 57.376 57.376 57.643 -0.267 RESID 83 (F): CB 42.094 42.094 40.694 1.400 RESID 83 (F): H 9.012 9.012 8.847 0.165 RESID 84 (G): N 117.337 117.337 116.660 0.677 RESID 84 (G): C 175.295 175.295 175.158 0.137 RESID 84 (G): CA 47.086 47.086 46.403 0.683 RESID 84 (G): H 8.784 8.784 8.522 0.262 RESID 85 (S): N 120.553 120.553 119.900 0.653 RESID 85 (S): HA 4.383 4.383 4.444 -0.061 RESID 85 (S): C 173.796 173.796 174.998 -1.202 RESID 85 (S): CA 59.095 59.095 58.820 0.275 RESID 85 (S): CB 63.360 63.360 64.117 -0.757 RESID 85 (S): H 8.687 8.687 8.490 0.197 RESID 86 (V): N 121.297 121.297 123.843 -2.546 RESID 86 (V): HA 4.504 4.504 4.257 0.247 RESID 86 (V): C 174.888 174.888 173.817 1.071 RESID 86 (V): CA 61.610 61.610 62.136 -0.526 RESID 86 (V): CB 34.210 34.210 32.811 1.399 RESID 86 (V): H 7.963 7.963 7.506 0.457 RESID 87 (T): N 119.631 119.631 124.105 -4.474 RESID 87 (T): HA 5.551 5.551 5.581 -0.030 RESID 87 (T): C 174.271 174.271 173.747 0.524 RESID 87 (T): CA 60.550 60.550 61.794 -1.244 RESID 87 (T): CB 71.350 71.350 69.992 1.358 RESID 87 (T): H 8.302 8.302 8.423 -0.121 RESID 88 (I): N 118.811 118.811 122.197 -3.386 RESID 88 (I): HA 4.858 4.858 4.865 -0.007 RESID 88 (I): C 174.300 174.300 173.335 0.965 RESID 88 (I): CA 59.380 59.380 59.188 0.192 RESID 88 (I): CB 43.170 43.170 42.469 0.701 RESID 88 (I): H 8.986 8.986 8.779 0.207 RESID 89 (Q): N 120.806 120.806 118.544 2.262 RESID 89 (Q): HA 5.814 5.814 5.782 0.032 RESID 89 (Q): C 175.021 175.021 174.902 0.119 RESID 89 (Q): CA 54.171 54.171 54.288 -0.117 RESID 89 (Q): CB 34.262 34.262 32.947 1.315 RESID 89 (Q): H 8.481 8.481 8.367 0.114 RESID 90 (C): N 118.531 118.531 116.518 2.013 RESID 90 (C): HA 5.010 5.010 4.983 0.027 RESID 90 (C): C 172.402 172.402 172.940 -0.538 RESID 90 (C): CA 54.874 54.874 57.172 -2.298 RESID 90 (C): CB 50.267 50.267 31.166 19.101 RESID 90 (C): H 9.151 9.151 8.818 0.333 RESID 91 (N): N 116.449 116.449 118.256 -1.807 RESID 91 (N): HA 5.615 5.615 5.589 0.026 RESID 91 (N): C 174.994 174.994 173.994 1.000 RESID 91 (N): CA 52.484 52.484 52.022 0.462 RESID 91 (N): CB 43.331 43.331 41.498 1.833 RESID 91 (N): H 8.791 8.791 8.273 0.518 RESID 92 (L): N 123.391 123.391 122.878 0.513 RESID 92 (L): HA 4.286 4.286 4.378 -0.092 RESID 92 (L): C 176.188 176.188 176.471 -0.283 RESID 92 (L): CA 54.863 54.863 55.114 -0.251 RESID 92 (L): CB 45.064 45.064 43.240 1.824 RESID 92 (L): H 8.597 8.597 8.626 -0.029 RESID 93 (D): N 129.020 129.020 127.295 1.725 RESID 93 (D): HA 5.160 5.160 4.982 0.178 RESID 93 (D): C 175.761 175.761 175.340 0.421 RESID 93 (D): CA 50.948 50.948 52.381 -1.433 RESID 93 (D): CB 41.136 41.136 41.197 -0.061 RESID 93 (D): H 9.146 9.146 8.671 0.475 RESID 94 (P): HA 4.304 4.304 4.631 -0.327 RESID 94 (P): C 178.637 178.637 178.031 0.606 RESID 94 (P): CA 64.830 64.830 64.950 -0.120 RESID 94 (P): CB 32.579 32.579 32.160 0.419 RESID 95 (E): N 116.747 116.747 115.242 1.505 RESID 95 (E): HA 4.223 4.223 4.245 -0.022 RESID 95 (E): C 177.994 177.994 177.820 0.174 RESID 95 (E): CA 57.773 57.773 58.072 -0.299 RESID 95 (E): CB 29.084 29.084 29.121 -0.037 RESID 95 (E): H 8.358 8.358 8.638 -0.280 RESID 96 (T): N 109.182 109.182 109.950 -0.768 RESID 96 (T): HA 4.169 4.169 4.460 -0.291 RESID 96 (T): C 175.238 175.238 175.575 -0.337 RESID 96 (T): CA 63.038 63.038 62.997 0.041 RESID 96 (T): CB 69.640 69.640 69.566 0.074 RESID 96 (T): H 7.951 7.951 8.134 -0.183 RESID 97 (V): N 121.118 121.118 121.100 0.018 RESID 97 (V): HA 3.770 3.770 3.823 -0.053 RESID 97 (V): C 174.851 174.851 175.933 -1.082 RESID 97 (V): CA 63.272 63.272 64.567 -1.295 RESID 97 (V): CB 30.627 30.627 31.509 -0.882 RESID 97 (V): H 7.175 7.175 7.301 -0.126 RESID 98 (K): N 123.245 123.245 121.638 1.607 RESID 98 (K): HA 4.385 4.385 4.242 0.143 RESID 98 (K): C 175.612 175.612 175.805 -0.193 RESID 98 (K): CA 55.812 55.812 56.645 -0.833 RESID 98 (K): CB 33.804 33.804 30.448 3.356 RESID 98 (K): H 7.712 7.712 7.965 -0.253 RESID 99 (L): N 122.457 122.457 118.125 4.332 RESID 99 (L): HA 4.123 4.123 3.920 0.203 RESID 99 (L): C 177.160 177.160 175.963 1.197 RESID 99 (L): CA 55.309 55.309 55.557 -0.249 RESID 99 (L): CB 42.319 42.319 39.075 3.244 RESID 99 (L): H 8.110 8.110 8.697 -0.587 RESID 100 (E): N 120.800 120.800 119.220 1.580 RESID 100 (E): HA 4.151 4.151 4.363 -0.212 RESID 100 (E): C 176.070 176.070 175.204 0.866 RESID 100 (E): CA 56.740 56.740 56.073 0.667 RESID 100 (E): CB 30.060 30.060 31.650 -1.590 RESID 100 (E): H 8.340 8.340 7.899 0.441 N HA C CA CB H RESID 3 (Q): 0.077 -0.092 ----- 1.266 0.644 -0.889 RESID 4 (C): -1.746 0.514 -1.587 -3.671 14.557 0.415 RESID 5 (E): -2.729 -0.239 0.093 -0.049 0.046 0.051 RESID 6 (V): 4.177 0.050 -0.746 0.672 -1.132 0.457 RESID 7 (E): -0.589 -0.358 -1.017 0.763 -0.484 -0.072 RESID 8 (A): -0.132 0.553 0.159 -1.226 1.285 0.186 RESID 9 (A): -3.683 -0.452 0.164 0.746 0.653 -0.787 RESID 10 (V): 2.231 0.475 0.318 -1.004 0.503 0.136 RESID 11 (S): -0.385 -0.207 1.008 1.703 -1.098 -0.278 RESID 12 (G): 8.248 ----- 0.251 1.483 ----- 0.437 RESID 13 (G): -5.332 ----- 0.952 0.332 ----- 0.300 RESID 14 (H): 0.292 0.108 -0.937 -0.455 -1.269 0.453 RESID 15 (V): -4.992 0.371 -2.055 -1.023 0.464 0.346 RESID 16 (T): -3.028 0.339 1.353 -1.510 0.807 -0.597 RESID 17 (L): 0.031 0.768 0.208 -0.067 -0.885 0.397 RESID 18 (Q): -5.491 -0.714 -0.369 -0.577 -2.611 -0.066 RESID 19 (G): 0.272 ----- -0.788 0.502 ----- 0.263 RESID 20 (V): -6.786 0.537 0.532 -1.247 1.414 -0.468 RESID 21 (I): -1.277 -0.042 -0.914 -0.249 1.806 0.062 RESID 22 (T): -5.760 -0.433 -0.458 -0.951 0.866 -0.586 RESID 23 (A): -25.322 0.132 0.294 0.052 1.957 1.386 RESID 24 (V): -9.517 0.191 -0.601 -2.165 0.044 -0.168 RESID 25 (R): -2.046 0.195 -1.768 -0.682 0.954 -0.435 RESID 26 (D): -3.329 -0.367 1.598 0.158 -0.506 0.013 RESID 27 (G): -1.821 ----- -1.644 1.255 ----- -0.144 RESID 28 (A): -0.495 -0.121 1.151 -0.034 -0.416 -0.079 RESID 29 (G): 0.070 ----- 1.947 1.907 ----- -0.967 RESID 30 (S): 2.326 0.947 -0.290 0.844 0.735 1.586 RESID 31 (Y): 1.456 0.989 0.207 -0.548 1.701 0.445 RESID 32 (K): 0.296 -0.010 -0.632 1.422 1.598 -0.474 RESID 33 (L): 0.794 0.283 -0.851 0.427 1.160 1.256 RESID 34 (A): -0.471 0.443 1.215 0.491 -1.433 -0.298 RESID 35 (V): 2.936 0.251 -0.647 0.152 0.190 0.279 RESID 36 (D): -0.296 0.446 -0.180 0.116 1.201 -0.001 RESID 37 (K): -4.831 -0.922 -0.640 -0.017 -1.324 -0.390 RESID 38 (A): 1.643 -0.209 0.929 -0.322 0.139 -0.239 RESID 39 (G): -0.148 ----- 0.082 0.375 ----- -0.707 RESID 40 (A): 2.232 -0.064 0.638 -0.105 0.099 0.192 RESID 41 (A): -1.469 0.086 -0.626 0.539 0.098 0.198 RESID 42 (G): 0.054 ----- 0.935 0.011 ----- 0.033 RESID 43 (T): 2.979 0.247 0.176 -0.001 0.234 0.273 RESID 44 (S): 0.219 0.023 -0.877 -0.364 -0.565 -0.318 RESID 45 (R): 0.017 0.745 -0.069 0.174 1.773 -0.072 RESID 46 (I): 1.042 0.059 0.041 -0.159 0.405 0.185 RESID 47 (K): -1.088 0.717 0.631 -0.978 0.022 0.159 RESID 48 (Q): -3.492 0.027 -0.186 -0.198 0.545 0.233 RESID 49 (A): -0.562 -0.494 -0.495 -0.134 1.437 0.070 RESID 50 (G): -3.398 ----- -1.355 -0.450 ----- -1.401 RESID 51 (A): 1.090 0.376 1.570 0.071 0.157 0.405 RESID 52 (F): -5.332 0.163 -0.838 -0.081 -0.645 -0.668 RESID 53 (T): 1.980 0.006 -0.183 0.962 1.894 1.938 RESID 54 (A): -1.450 0.010 0.912 1.111 0.237 0.787 RESID 55 (I): 1.365 0.275 0.244 -1.378 -0.393 -0.859 RESID 56 (A): 1.913 -0.873 -0.211 1.830 0.290 0.676 RESID 57 (E): -6.940 -0.160 -0.623 0.726 -1.291 0.035 RESID 58 (Q): 1.926 -0.154 0.553 0.431 -0.983 0.424 RESID 59 (R): 1.371 -0.133 0.472 0.875 0.238 -0.213 RESID 60 (V): -0.757 -0.060 -0.299 0.115 0.187 -0.101 RESID 61 (T): -3.938 0.580 0.985 -1.313 0.726 -0.321 RESID 62 (V): -7.660 0.208 -0.646 -2.241 -0.647 -0.131 RESID 63 (G): -6.135 ----- -0.546 -1.211 ----- -0.691 RESID 64 (N): -2.250 -0.339 -1.763 3.044 0.455 1.023 RESID 65 (V): 7.959 -0.339 -0.436 1.860 -0.760 0.203 RESID 66 (V): 2.806 0.367 -0.463 0.040 -0.128 0.118 RESID 67 (L): -0.507 0.188 0.090 0.529 3.617 -0.030 RESID 68 (D): 0.728 0.291 0.342 2.179 -0.218 0.114 RESID 69 (Y): -2.266 0.170 0.150 -1.231 1.462 0.676 RESID 70 (S): -0.755 -0.187 0.798 -0.326 -0.760 -1.559 RESID 71 (S): 1.625 -0.064 -1.543 -0.040 -0.269 0.677 RESID 72 (A): 1.284 -0.051 0.641 0.721 0.865 -0.171 RESID 73 (N): -0.336 0.611 -0.919 -1.384 1.278 -0.228 RESID 74 (R): -2.216 0.165 0.869 0.596 2.248 0.593 RESID 75 (Y): -1.865 -0.065 -0.777 0.416 0.837 0.015 RESID 76 (A): -2.563 -0.091 0.902 0.667 0.209 -0.604 RESID 77 (A): -1.371 0.116 -0.990 0.791 1.215 0.445 RESID 78 (R): 3.735 -0.712 -0.779 -0.335 1.792 -0.380 RESID 79 (L): 3.732 0.023 -1.150 -0.151 -0.626 0.122 RESID 80 (D): -2.223 -0.042 0.219 0.025 1.658 0.050 RESID 81 (V): -2.837 0.368 -0.495 -0.373 3.490 0.054 RESID 82 (S): -0.953 0.054 -0.622 0.673 0.197 0.426 RESID 83 (F): -0.763 0.018 -0.741 -0.267 1.400 0.165 RESID 84 (G): 0.677 ----- 0.137 0.683 ----- 0.262 RESID 85 (S): 0.653 -0.061 -1.202 0.275 -0.757 0.197 RESID 86 (V): -2.546 0.247 1.071 -0.526 1.399 0.457 RESID 87 (T): -4.474 -0.030 0.524 -1.244 1.358 -0.121 RESID 88 (I): -3.386 -0.007 0.965 0.192 0.701 0.207 RESID 89 (Q): 2.262 0.032 0.119 -0.117 1.315 0.114 RESID 90 (C): 2.013 0.027 -0.538 -2.298 19.101 0.333 RESID 91 (N): -1.807 0.026 1.000 0.462 1.833 0.518 RESID 92 (L): 0.513 -0.092 -0.283 -0.251 1.824 -0.029 RESID 93 (D): 1.725 0.178 0.421 -1.433 -0.061 0.475 RESID 94 (P): ----- -0.327 0.606 -0.120 0.419 ----- RESID 95 (E): 1.505 -0.022 0.174 -0.299 -0.037 -0.280 RESID 96 (T): -0.768 -0.291 -0.337 0.041 0.074 -0.183 RESID 97 (V): 0.018 -0.053 -1.082 -1.295 -0.882 -0.126 RESID 98 (K): 1.607 0.143 -0.193 -0.833 3.356 -0.253 RESID 99 (L): 4.332 0.203 1.197 -0.249 3.244 -0.587 RESID 100 (E): 1.580 -0.212 0.866 0.667 -1.590 0.441 DATA CS_STAT_INFO N RMS: 4.006 ppm Count: 98 Average Difference: 0.919 +/- 3.919 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 109 Average Difference: -0.091 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 98 Average Difference: 0.104 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 99 Average Difference: 0.034 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 2.839 ppm Count: 89 Average Difference: -0.853 +/- 2.723 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 98 Average Difference: -0.044 +/- 0.548 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 125.843 -2.763 RESID 2 (V): HA 4.678 4.678 4.284 0.394 RESID 2 (V): C 171.871 171.871 174.784 -2.913 RESID 2 (V): CA 59.500 59.500 61.261 -1.761 RESID 2 (V): CB 34.185 34.185 33.429 0.756 RESID 2 (V): H 8.041 8.041 8.621 -0.580 RESID 3 (Q): N 123.080 123.080 121.816 1.264 RESID 3 (Q): HA 4.660 4.660 4.698 -0.038 RESID 3 (Q): CA 54.109 54.109 53.019 1.090 RESID 3 (Q): CB 33.338 33.338 33.213 0.125 RESID 3 (Q): H 8.126 8.126 8.930 -0.804 RESID 4 (C): N 115.260 115.260 116.971 -1.711 RESID 4 (C): HA 5.676 5.676 5.112 0.565 RESID 4 (C): C 171.720 171.720 172.917 -1.197 RESID 4 (C): CA 53.402 53.402 56.903 -3.501 RESID 4 (C): CB 45.525 45.525 30.947 14.578 RESID 4 (C): H 8.909 8.909 8.452 0.457 RESID 5 (E): N 117.764 117.764 120.708 -2.944 RESID 5 (E): HA 4.479 4.479 4.777 -0.298 RESID 5 (E): C 174.088 174.088 174.241 -0.153 RESID 5 (E): CA 54.838 54.838 54.141 0.697 RESID 5 (E): CB 34.155 34.155 34.237 -0.082 RESID 5 (E): H 8.580 8.580 8.657 -0.077 RESID 6 (V): N 120.471 120.471 115.723 4.748 RESID 6 (V): HA 4.427 4.427 4.302 0.125 RESID 6 (V): C 174.211 174.211 174.260 -0.049 RESID 6 (V): CA 61.540 61.540 60.857 0.683 RESID 6 (V): CB 32.618 32.618 32.998 -0.380 RESID 6 (V): H 8.588 8.588 8.176 0.412 RESID 7 (E): N 125.816 125.816 126.027 -0.211 RESID 7 (E): HA 4.548 4.548 4.778 -0.230 RESID 7 (E): C 174.194 174.194 174.996 -0.802 RESID 7 (E): CA 54.524 54.524 54.353 0.171 RESID 7 (E): CB 33.291 33.291 33.094 0.197 RESID 7 (E): H 8.820 8.820 8.517 0.303 RESID 8 (A): N 122.882 122.882 123.196 -0.314 RESID 8 (A): HA 5.238 5.238 4.674 0.564 RESID 8 (A): C 175.557 175.557 175.493 0.064 RESID 8 (A): CA 49.950 49.950 51.202 -1.252 RESID 8 (A): CB 22.730 22.730 21.419 1.311 RESID 8 (A): H 8.410 8.410 8.551 -0.141 RESID 9 (A): N 124.110 124.110 127.595 -3.485 RESID 9 (A): HA 4.691 4.691 4.840 -0.149 RESID 9 (A): C 176.300 176.300 176.066 0.234 RESID 9 (A): CA 50.825 50.825 50.375 0.450 RESID 9 (A): CB 21.240 21.240 20.338 0.902 RESID 9 (A): H 8.407 8.407 9.037 -0.630 RESID 10 (V): N 126.780 126.780 125.836 0.944 RESID 10 (V): HA 4.379 4.379 3.927 0.452 RESID 10 (V): C 175.717 175.717 175.494 0.223 RESID 10 (V): CA 61.580 61.580 62.909 -1.329 RESID 10 (V): CB 32.209 32.209 31.935 0.274 RESID 10 (V): H 8.860 8.860 8.697 0.164 RESID 11 (S): N 120.868 120.868 124.157 -3.289 RESID 11 (S): HA 4.448 4.448 4.696 -0.248 RESID 11 (S): C 175.498 175.498 174.356 1.142 RESID 11 (S): CA 57.590 57.590 56.545 1.045 RESID 11 (S): CB 64.000 64.000 64.640 -0.640 RESID 11 (S): H 8.478 8.478 8.914 -0.436 RESID 12 (G): N 116.896 116.896 108.199 8.697 RESID 12 (G): C 174.994 174.994 174.773 0.221 RESID 12 (G): CA 47.515 47.515 46.169 1.346 RESID 12 (G): H 9.120 9.120 8.584 0.536 RESID 13 (G): N 108.984 108.984 114.303 -5.319 RESID 13 (G): C 174.440 174.440 173.469 0.971 RESID 13 (G): CA 45.383 45.383 45.051 0.332 RESID 13 (G): H 8.816 8.816 8.523 0.293 RESID 14 (H): N 118.737 118.737 119.038 -0.301 RESID 14 (H): HA 5.458 5.458 5.331 0.127 RESID 14 (H): C 172.243 172.243 173.159 -0.916 RESID 14 (H): CA 54.905 54.905 55.244 -0.339 RESID 14 (H): CB 32.311 32.311 33.058 -0.747 RESID 14 (H): H 8.084 8.084 7.655 0.429 RESID 15 (V): N 120.204 120.204 125.432 -5.228 RESID 15 (V): HA 4.932 4.932 4.605 0.327 RESID 15 (V): C 172.314 172.314 174.341 -2.027 RESID 15 (V): CA 58.540 58.540 59.882 -1.342 RESID 15 (V): CB 34.285 34.285 33.856 0.429 RESID 15 (V): H 9.369 9.369 9.068 0.301 RESID 16 (T): N 123.685 123.685 126.001 -2.316 RESID 16 (T): HA 5.220 5.220 4.673 0.547 RESID 16 (T): C 174.478 174.478 173.025 1.453 RESID 16 (T): CA 61.481 61.481 62.752 -1.271 RESID 16 (T): CB 70.017 70.017 68.881 1.136 RESID 16 (T): H 8.604 8.604 9.175 -0.571 RESID 17 (L): N 128.958 128.958 129.455 -0.497 RESID 17 (L): HA 5.407 5.407 4.580 0.827 RESID 17 (L): C 174.481 174.481 174.194 0.287 RESID 17 (L): CA 53.999 53.999 53.951 0.048 RESID 17 (L): CB 44.108 44.108 44.711 -0.602 RESID 17 (L): H 9.627 9.627 9.288 0.339 RESID 18 (Q): N 115.227 115.227 120.575 -5.348 RESID 18 (Q): HA 4.465 4.465 5.007 -0.542 RESID 18 (Q): C 174.042 174.042 174.360 -0.318 RESID 18 (Q): CA 53.725 53.725 54.197 -0.472 RESID 18 (Q): CB 31.767 31.767 32.712 -0.945 RESID 18 (Q): H 8.243 8.243 8.393 -0.150 RESID 19 (G): N 107.795 107.795 108.213 -0.418 RESID 19 (G): C 172.005 172.005 173.001 -0.996 RESID 19 (G): CA 44.485 44.485 43.663 0.821 RESID 19 (G): H 9.100 9.100 9.101 -0.001 RESID 20 (V): N 120.951 120.951 127.059 -6.108 RESID 20 (V): HA 4.634 4.634 4.127 0.507 RESID 20 (V): C 175.670 175.670 175.254 0.416 RESID 20 (V): CA 61.380 61.380 62.444 -1.064 RESID 20 (V): CB 33.990 33.990 31.630 2.360 RESID 20 (V): H 8.859 8.859 9.434 -0.575 RESID 21 (I): N 129.511 129.511 131.683 -2.172 RESID 21 (I): HA 4.443 4.443 4.363 0.080 RESID 21 (I): C 174.567 174.567 175.632 -1.065 RESID 21 (I): CA 59.883 59.883 60.707 -0.824 RESID 21 (I): CB 41.152 41.152 38.415 2.737 RESID 21 (I): H 9.304 9.304 9.254 0.050 RESID 22 (T): N 120.311 120.311 125.759 -5.448 RESID 22 (T): HA 4.479 4.479 5.042 -0.563 RESID 22 (T): C 172.996 172.996 173.371 -0.375 RESID 22 (T): CA 61.647 61.647 62.473 -0.826 RESID 22 (T): CB 70.230 70.230 69.466 0.764 RESID 22 (T): H 8.063 8.063 8.337 -0.274 RESID 23 (A): N 104.959 104.959 129.497 -24.538 RESID 23 (A): HA 5.056 5.056 4.763 0.293 RESID 23 (A): C 177.722 177.722 177.369 0.353 RESID 23 (A): CA 49.963 49.963 50.312 -0.349 RESID 23 (A): CB 22.915 22.915 21.308 1.607 RESID 23 (A): H 9.764 9.764 8.305 1.459 RESID 24 (V): N 113.370 113.370 123.250 -9.880 RESID 24 (V): HA 4.083 4.083 4.191 -0.108 RESID 24 (V): C 174.539 174.539 175.914 -1.375 RESID 24 (V): CA 62.339 62.339 64.547 -2.208 RESID 24 (V): CB 31.933 31.933 32.102 -0.170 RESID 24 (V): H 8.239 8.239 8.437 -0.198 RESID 25 (R): N 116.002 116.002 119.041 -3.039 RESID 25 (R): HA 4.740 4.740 4.561 0.179 RESID 25 (R): C 172.797 172.797 174.451 -1.654 RESID 25 (R): CA 53.284 53.284 53.831 -0.548 RESID 25 (R): CB 33.542 33.542 32.849 0.693 RESID 25 (R): H 7.308 7.308 7.759 -0.451 RESID 26 (D): N 118.075 118.075 122.297 -4.222 RESID 26 (D): HA 4.665 4.665 4.752 -0.087 RESID 26 (D): C 177.721 177.721 175.909 1.812 RESID 26 (D): CA 53.911 53.911 53.934 -0.023 RESID 26 (D): CB 41.143 41.143 41.594 -0.451 RESID 26 (D): H 8.301 8.301 8.302 -0.001 RESID 27 (G): N 106.966 106.966 109.692 -2.726 RESID 27 (G): C 170.472 170.472 172.054 -1.582 RESID 27 (G): CA 46.213 46.213 45.498 0.715 RESID 27 (G): H 8.276 8.276 8.802 -0.526 RESID 28 (A): N 122.805 122.805 122.544 0.261 RESID 28 (A): HA 4.898 4.898 5.027 -0.129 RESID 28 (A): C 176.720 176.720 175.404 1.316 RESID 28 (A): CA 50.756 50.756 51.212 -0.456 RESID 28 (A): CB 21.482 21.482 21.220 0.262 RESID 28 (A): H 8.065 8.065 8.180 -0.115 RESID 29 (G): N 106.538 106.538 107.865 -1.327 RESID 29 (G): C 172.866 172.866 170.899 1.967 RESID 29 (G): CA 45.538 45.538 42.973 2.565 RESID 29 (G): H 7.654 7.654 8.505 -0.851 RESID 30 (S): N 116.216 116.216 113.199 3.017 RESID 30 (S): HA 5.564 5.564 4.378 1.186 RESID 30 (S): C 172.216 172.216 172.514 -0.298 RESID 30 (S): CA 57.505 57.505 56.718 0.787 RESID 30 (S): CB 66.321 66.321 65.654 0.667 RESID 30 (S): H 9.185 9.185 7.749 1.436 RESID 31 (Y): N 118.467 118.467 116.510 1.957 RESID 31 (Y): HA 6.035 6.035 5.075 0.960 RESID 31 (Y): C 174.138 174.138 174.033 0.105 RESID 31 (Y): CA 55.806 55.806 56.390 -0.584 RESID 31 (Y): CB 43.091 43.091 41.520 1.571 RESID 31 (Y): H 9.215 9.215 8.255 0.960 RESID 32 (K): N 121.086 121.086 120.477 0.609 RESID 32 (K): HA 4.772 4.772 4.785 -0.013 RESID 32 (K): C 173.750 173.750 174.351 -0.601 RESID 32 (K): CA 56.495 56.495 55.255 1.240 RESID 32 (K): CB 35.800 35.800 34.674 1.126 RESID 32 (K): H 8.904 8.904 9.357 -0.453 RESID 33 (L): N 128.296 128.296 127.583 0.713 RESID 33 (L): HA 5.329 5.329 5.059 0.270 RESID 33 (L): C 173.389 173.389 174.253 -0.864 RESID 33 (L): CA 53.547 53.547 53.067 0.480 RESID 33 (L): CB 45.460 45.460 44.204 1.256 RESID 33 (L): H 9.663 9.663 8.808 0.855 RESID 34 (A): N 129.791 129.791 130.799 -1.008 RESID 34 (A): HA 5.419 5.419 4.872 0.547 RESID 34 (A): C 176.313 176.313 175.255 1.058 RESID 34 (A): CA 50.605 50.605 50.163 0.442 RESID 34 (A): CB 21.237 21.237 22.466 -1.229 RESID 34 (A): H 9.044 9.044 9.339 -0.295 RESID 35 (V): N 124.532 124.532 122.500 2.032 RESID 35 (V): HA 4.844 4.844 4.412 0.432 RESID 35 (V): C 173.511 173.511 174.472 -0.961 RESID 35 (V): CA 61.113 61.113 60.693 0.420 RESID 35 (V): CB 35.152 35.152 33.850 1.302 RESID 35 (V): H 9.332 9.332 8.417 0.915 RESID 36 (D): N 127.077 127.077 126.482 0.595 RESID 36 (D): HA 5.560 5.560 5.009 0.551 RESID 36 (D): C 174.146 174.146 174.484 -0.338 RESID 36 (D): CA 53.219 53.219 53.141 0.078 RESID 36 (D): CB 44.387 44.387 43.101 1.286 RESID 36 (D): H 9.169 9.169 9.120 0.049 RESID 37 (K): N 122.568 122.568 127.676 -5.108 RESID 37 (K): HA 4.673 4.673 5.417 -0.744 RESID 37 (K): C 173.710 173.710 174.104 -0.394 RESID 37 (K): CA 54.410 54.410 54.786 -0.376 RESID 37 (K): CB 34.907 34.907 35.910 -1.003 RESID 37 (K): H 8.665 8.665 7.910 0.755 RESID 38 (A): N 130.221 130.221 129.640 0.581 RESID 38 (A): HA 4.983 4.983 5.212 -0.229 RESID 38 (A): C 176.141 176.141 175.293 0.848 RESID 38 (A): CA 51.093 51.093 50.839 0.254 RESID 38 (A): CB 21.778 21.778 21.505 0.273 RESID 38 (A): H 8.798 8.798 9.155 -0.357 RESID 39 (G): N 109.328 109.328 109.768 -0.440 RESID 39 (G): C 174.208 174.208 174.578 -0.370 RESID 39 (G): CA 44.645 44.645 43.981 0.664 RESID 39 (G): H 7.851 7.851 8.703 -0.852 RESID 40 (A): N 125.088 125.088 122.421 2.667 RESID 40 (A): HA 4.051 4.051 4.100 -0.049 RESID 40 (A): C 178.917 178.917 178.865 0.052 RESID 40 (A): CA 54.841 54.841 54.405 0.436 RESID 40 (A): CB 18.293 18.293 18.762 -0.469 RESID 40 (A): H 8.766 8.766 8.570 0.196 RESID 41 (A): N 117.569 117.569 120.551 -2.982 RESID 41 (A): HA 4.419 4.419 4.426 -0.007 RESID 41 (A): C 177.136 177.136 177.696 -0.560 RESID 41 (A): CA 51.929 51.929 51.212 0.718 RESID 41 (A): CB 18.774 18.774 18.638 0.136 RESID 41 (A): H 8.300 8.300 8.005 0.295 RESID 42 (G): N 106.796 106.796 108.130 -1.334 RESID 42 (G): C 173.379 173.379 173.050 0.329 RESID 42 (G): CA 44.336 44.336 44.437 -0.101 RESID 42 (G): H 7.577 7.577 7.716 -0.139 RESID 43 (T): N 116.541 116.541 114.187 2.354 RESID 43 (T): HA 5.263 5.263 5.294 -0.031 RESID 43 (T): C 174.244 174.244 174.111 0.133 RESID 43 (T): CA 61.137 61.137 60.484 0.653 RESID 43 (T): CB 70.759 70.759 70.590 0.169 RESID 43 (T): H 8.526 8.526 8.262 0.264 RESID 44 (S): N 120.903 120.903 116.973 3.930 RESID 44 (S): HA 4.759 4.759 4.905 -0.146 RESID 44 (S): C 172.241 172.241 173.123 -0.882 RESID 44 (S): CA 57.340 57.340 57.532 -0.192 RESID 44 (S): CB 65.568 65.568 66.189 -0.621 RESID 44 (S): H 8.904 8.904 9.127 -0.223 RESID 45 (R): N 124.546 124.546 122.311 2.235 RESID 45 (R): HA 5.489 5.489 4.687 0.802 RESID 45 (R): C 175.520 175.520 175.676 -0.156 RESID 45 (R): CA 55.101 55.101 54.998 0.103 RESID 45 (R): CB 32.760 32.760 30.635 2.125 RESID 45 (R): H 8.579 8.579 8.541 0.038 RESID 46 (I): N 127.920 127.920 126.773 1.147 RESID 46 (I): HA 4.460 4.460 4.376 0.084 RESID 46 (I): C 174.450 174.450 174.473 -0.023 RESID 46 (I): CA 60.220 60.220 60.623 -0.403 RESID 46 (I): CB 41.290 41.290 40.617 0.673 RESID 46 (I): H 9.344 9.344 8.320 1.024 RESID 47 (K): N 126.061 126.061 127.526 -1.465 RESID 47 (K): HA 5.514 5.514 4.588 0.926 RESID 47 (K): C 175.790 175.790 175.180 0.610 RESID 47 (K): CA 54.870 54.870 56.234 -1.364 RESID 47 (K): CB 35.386 35.386 34.318 1.068 RESID 47 (K): H 8.734 8.734 8.590 0.144 RESID 48 (Q): N 122.633 122.633 126.980 -4.347 RESID 48 (Q): HA 4.669 4.669 4.669 0.000 RESID 48 (Q): C 173.659 173.659 173.836 -0.177 RESID 48 (Q): CA 54.895 54.895 54.904 -0.009 RESID 48 (Q): CB 33.072 33.072 32.153 0.919 RESID 48 (Q): H 9.228 9.228 9.008 0.220 RESID 49 (A): N 125.634 125.634 125.961 -0.327 RESID 49 (A): HA 4.544 4.544 5.019 -0.475 RESID 49 (A): C 175.881 175.881 176.274 -0.393 RESID 49 (A): CA 50.993 50.993 51.138 -0.145 RESID 49 (A): CB 22.620 22.620 21.512 1.108 RESID 49 (A): H 8.557 8.557 8.535 0.022 RESID 50 (G): N 105.483 105.483 108.468 -2.985 RESID 50 (G): C 170.217 170.217 171.726 -1.509 RESID 50 (G): CA 45.670 45.670 46.117 -0.447 RESID 50 (G): H 6.865 6.865 8.130 -1.265 RESID 51 (A): N 122.908 122.908 121.786 1.122 RESID 51 (A): HA 5.265 5.265 4.554 0.711 RESID 51 (A): C 176.793 176.793 175.102 1.691 RESID 51 (A): CA 50.736 50.736 51.069 -0.333 RESID 51 (A): CB 21.840 21.840 21.651 0.189 RESID 51 (A): H 8.522 8.522 8.032 0.490 RESID 52 (F): N 115.156 115.156 119.350 -4.194 RESID 52 (F): HA 5.106 5.106 4.868 0.238 RESID 52 (F): C 172.832 172.832 173.503 -0.671 RESID 52 (F): CA 56.890 56.890 57.420 -0.530 RESID 52 (F): CB 42.428 42.428 42.852 -0.424 RESID 52 (F): H 8.191 8.191 8.795 -0.604 RESID 53 (T): N 116.180 116.180 116.426 -0.246 RESID 53 (T): HA 4.631 4.631 4.497 0.134 RESID 53 (T): C 172.769 172.769 172.790 -0.021 RESID 53 (T): CA 61.610 61.610 61.287 0.323 RESID 53 (T): CB 70.736 70.736 68.964 1.772 RESID 53 (T): H 8.650 8.650 6.751 1.899 RESID 54 (A): N 127.969 127.969 129.480 -1.511 RESID 54 (A): HA 4.748 4.748 4.827 -0.079 RESID 54 (A): C 176.369 176.369 174.944 1.425 RESID 54 (A): CA 51.397 51.397 50.369 1.028 RESID 54 (A): CB 22.010 22.010 22.377 -0.367 RESID 54 (A): H 9.353 9.353 8.803 0.550 RESID 55 (I): N 123.326 123.326 120.694 2.632 RESID 55 (I): HA 4.391 4.391 4.331 0.060 RESID 55 (I): C 176.079 176.079 175.561 0.518 RESID 55 (I): CA 59.138 59.138 59.559 -0.421 RESID 55 (I): CB 39.451 39.451 41.189 -1.738 RESID 55 (I): H 7.856 7.856 8.644 -0.788 RESID 56 (A): N 130.280 130.280 128.192 2.088 RESID 56 (A): HA 3.493 3.493 4.381 -0.888 RESID 56 (A): C 177.405 177.405 177.942 -0.537 RESID 56 (A): CA 54.156 54.156 52.781 1.375 RESID 56 (A): CB 18.871 18.871 18.737 0.134 RESID 56 (A): H 9.104 9.104 8.467 0.637 RESID 57 (E): N 113.081 113.081 118.901 -5.820 RESID 57 (E): HA 3.614 3.614 3.816 -0.202 RESID 57 (E): C 174.959 174.959 175.667 -0.708 RESID 57 (E): CA 58.080 58.080 58.041 0.039 RESID 57 (E): CB 27.141 27.141 27.938 -0.797 RESID 57 (E): H 9.007 9.007 8.883 0.124 RESID 58 (Q): N 119.796 119.796 118.675 1.121 RESID 58 (Q): HA 4.519 4.519 4.614 -0.095 RESID 58 (Q): C 175.217 175.217 175.096 0.121 RESID 58 (Q): CA 54.379 54.379 54.013 0.366 RESID 58 (Q): CB 30.102 30.102 30.472 -0.370 RESID 58 (Q): H 8.061 8.061 7.647 0.414 RESID 59 (R): N 124.810 124.810 122.913 1.897 RESID 59 (R): HA 4.286 4.286 4.361 -0.075 RESID 59 (R): C 176.396 176.396 175.743 0.653 RESID 59 (R): CA 56.810 56.810 55.364 1.446 RESID 59 (R): CB 30.906 30.906 30.554 0.352 RESID 59 (R): H 8.486 8.486 8.553 -0.067 RESID 60 (V): N 127.238 127.238 128.457 -1.219 RESID 60 (V): HA 4.319 4.319 4.345 -0.026 RESID 60 (V): C 174.543 174.543 174.843 -0.300 RESID 60 (V): CA 61.227 61.227 60.738 0.489 RESID 60 (V): CB 34.177 34.177 33.398 0.779 RESID 60 (V): H 9.033 9.033 9.111 -0.078 RESID 61 (T): N 120.913 120.913 124.223 -3.310 RESID 61 (T): HA 5.096 5.096 4.713 0.383 RESID 61 (T): C 174.645 174.645 173.802 0.843 RESID 61 (T): CA 60.686 60.686 61.738 -1.052 RESID 61 (T): CB 69.710 69.710 69.132 0.578 RESID 61 (T): H 8.340 8.340 8.629 -0.289 RESID 62 (V): N 117.650 117.650 125.011 -7.361 RESID 62 (V): HA 4.294 4.294 4.074 0.220 RESID 62 (V): C 174.530 174.530 175.148 -0.618 RESID 62 (V): CA 58.641 58.641 60.656 -2.014 RESID 62 (V): CB 34.263 34.263 34.781 -0.518 RESID 62 (V): H 8.658 8.658 8.945 -0.287 RESID 63 (G): N 107.924 107.924 113.430 -5.506 RESID 63 (G): C 172.475 172.475 173.163 -0.688 RESID 63 (G): CA 43.668 43.668 44.551 -0.883 RESID 63 (G): H 7.857 7.857 8.634 -0.777 RESID 64 (N): N 116.073 116.073 118.285 -2.212 RESID 64 (N): HA 4.530 4.530 4.697 -0.167 RESID 64 (N): C 173.307 173.307 174.171 -0.864 RESID 64 (N): CA 55.380 55.380 52.666 2.714 RESID 64 (N): CB 39.159 39.159 38.587 0.572 RESID 64 (N): H 8.933 8.933 8.009 0.924 RESID 65 (V): N 126.612 126.612 125.918 0.694 RESID 65 (V): HA 4.238 4.238 4.279 -0.041 RESID 65 (V): C 173.538 173.538 174.552 -1.014 RESID 65 (V): CA 61.970 61.970 61.319 0.651 RESID 65 (V): CB 33.829 33.829 34.507 -0.678 RESID 65 (V): H 8.548 8.548 8.956 -0.408 RESID 66 (V): N 127.886 127.886 127.878 0.008 RESID 66 (V): HA 4.990 4.990 4.498 0.492 RESID 66 (V): C 175.271 175.271 175.857 -0.586 RESID 66 (V): CA 61.360 61.360 61.196 0.164 RESID 66 (V): CB 32.923 32.923 31.533 1.390 RESID 66 (V): H 8.364 8.364 8.446 -0.082 RESID 67 (L): N 126.454 126.454 127.606 -1.152 RESID 67 (L): HA 4.955 4.955 4.694 0.261 RESID 67 (L): C 176.547 176.547 176.273 0.274 RESID 67 (L): CA 52.492 52.492 52.144 0.348 RESID 67 (L): CB 46.685 46.685 43.175 3.510 RESID 67 (L): H 9.050 9.050 9.087 -0.037 RESID 68 (D): N 119.799 119.799 118.951 0.848 RESID 68 (D): HA 4.609 4.609 4.461 0.148 RESID 68 (D): C 176.247 176.247 175.683 0.564 RESID 68 (D): CA 55.492 55.492 53.632 1.860 RESID 68 (D): CB 40.566 40.566 41.123 -0.557 RESID 68 (D): H 8.722 8.722 8.548 0.174 RESID 69 (Y): N 123.398 123.398 126.053 -2.655 RESID 69 (Y): HA 4.651 4.651 4.493 0.158 RESID 69 (Y): C 174.253 174.253 173.955 0.298 RESID 69 (Y): CA 57.767 57.767 58.672 -0.905 RESID 69 (Y): CB 40.067 40.067 38.864 1.203 RESID 69 (Y): H 8.603 8.603 8.005 0.598 RESID 70 (S): N 121.308 121.308 122.502 -1.194 RESID 70 (S): HA 4.059 4.059 4.102 -0.043 RESID 70 (S): C 174.851 174.851 174.047 0.804 RESID 70 (S): CA 56.341 56.341 56.546 -0.205 RESID 70 (S): CB 64.634 64.634 65.399 -0.765 RESID 70 (S): H 6.749 6.749 8.249 -1.500 RESID 71 (S): N 122.764 122.764 118.223 4.541 RESID 71 (S): HA 4.221 4.221 4.350 -0.129 RESID 71 (S): C 174.098 174.098 175.453 -1.355 RESID 71 (S): CA 60.326 60.326 60.302 0.024 RESID 71 (S): CB 62.814 62.814 62.896 -0.082 RESID 71 (S): H 8.907 8.907 8.330 0.577 RESID 72 (A): N 122.199 122.199 121.002 1.197 RESID 72 (A): HA 4.320 4.320 4.442 -0.122 RESID 72 (A): C 177.749 177.749 177.086 0.663 RESID 72 (A): CA 52.283 52.283 51.460 0.823 RESID 72 (A): CB 18.950 18.950 18.815 0.135 RESID 72 (A): H 7.869 7.869 7.946 -0.077 RESID 73 (N): N 116.297 116.297 117.926 -1.629 RESID 73 (N): HA 5.076 5.076 4.474 0.602 RESID 73 (N): C 173.794 173.794 174.491 -0.697 RESID 73 (N): CA 51.612 51.612 52.748 -1.136 RESID 73 (N): CB 40.647 40.647 38.723 1.924 RESID 73 (N): H 7.265 7.265 7.566 -0.301 RESID 74 (R): N 118.937 118.937 124.308 -5.371 RESID 74 (R): HA 4.684 4.684 4.237 0.447 RESID 74 (R): C 174.943 174.943 174.312 0.631 RESID 74 (R): CA 54.523 54.523 54.908 -0.385 RESID 74 (R): CB 32.331 32.331 29.289 3.042 RESID 74 (R): H 8.529 8.529 7.998 0.531 RESID 75 (Y): N 122.282 122.282 124.474 -2.192 RESID 75 (Y): HA 5.159 5.159 5.235 -0.076 RESID 75 (Y): C 173.593 173.593 174.202 -0.609 RESID 75 (Y): CA 57.080 57.080 56.474 0.606 RESID 75 (Y): CB 41.202 41.202 40.630 0.572 RESID 75 (Y): H 8.691 8.691 8.049 0.642 RESID 76 (A): N 122.606 122.606 124.678 -2.072 RESID 76 (A): HA 4.788 4.788 4.972 -0.184 RESID 76 (A): C 175.765 175.765 174.878 0.887 RESID 76 (A): CA 50.543 50.543 49.952 0.591 RESID 76 (A): CB 23.070 23.070 22.947 0.123 RESID 76 (A): H 8.688 8.688 9.368 -0.680 RESID 77 (A): N 119.325 119.325 120.764 -1.439 RESID 77 (A): HA 5.488 5.488 5.270 0.218 RESID 77 (A): C 174.473 174.473 175.419 -0.946 RESID 77 (A): CA 51.813 51.813 51.200 0.613 RESID 77 (A): CB 24.137 24.137 22.940 1.197 RESID 77 (A): H 8.584 8.584 8.241 0.343 RESID 78 (R): N 122.822 122.822 119.025 3.797 RESID 78 (R): HA 4.938 4.938 5.555 -0.617 RESID 78 (R): C 173.170 173.170 174.011 -0.841 RESID 78 (R): CA 54.890 54.890 55.290 -0.400 RESID 78 (R): CB 34.467 34.467 32.800 1.667 RESID 78 (R): H 8.807 8.807 9.204 -0.397 RESID 79 (L): N 130.548 130.548 127.360 3.188 RESID 79 (L): HA 5.440 5.440 5.389 0.051 RESID 79 (L): C 173.434 173.434 174.739 -1.305 RESID 79 (L): CA 53.186 53.186 53.369 -0.183 RESID 79 (L): CB 45.369 45.369 45.753 -0.384 RESID 79 (L): H 9.055 9.055 8.778 0.277 RESID 80 (D): N 125.928 125.928 128.787 -2.859 RESID 80 (D): HA 5.480 5.480 5.449 0.031 RESID 80 (D): C 175.805 175.805 175.407 0.398 RESID 80 (D): CA 53.794 53.794 53.992 -0.198 RESID 80 (D): CB 44.119 44.119 42.590 1.529 RESID 80 (D): H 9.251 9.251 9.278 -0.027 RESID 81 (V): N 123.295 123.295 126.681 -3.386 RESID 81 (V): HA 4.843 4.843 4.455 0.388 RESID 81 (V): C 174.136 174.136 174.706 -0.570 RESID 81 (V): CA 61.438 61.438 61.313 0.125 RESID 81 (V): CB 35.299 35.299 32.111 3.188 RESID 81 (V): H 8.947 8.947 8.713 0.234 RESID 82 (S): N 122.698 122.698 123.909 -1.211 RESID 82 (S): HA 5.380 5.380 5.427 -0.047 RESID 82 (S): C 173.016 173.016 172.881 0.135 RESID 82 (S): CA 57.195 57.195 57.237 -0.042 RESID 82 (S): CB 64.477 64.477 64.563 -0.086 RESID 82 (S): H 9.026 9.026 8.820 0.206 RESID 83 (F): N 127.305 127.305 129.655 -2.350 RESID 83 (F): HA 4.781 4.781 4.947 -0.166 RESID 83 (F): C 174.741 174.741 174.876 -0.135 RESID 83 (F): CA 57.376 57.376 57.415 -0.039 RESID 83 (F): CB 42.094 42.094 40.974 1.120 RESID 83 (F): H 9.012 9.012 9.030 -0.018 RESID 84 (G): N 117.337 117.337 117.190 0.147 RESID 84 (G): C 175.295 175.295 174.805 0.490 RESID 84 (G): CA 47.086 47.086 46.406 0.680 RESID 84 (G): H 8.784 8.784 8.631 0.153 RESID 85 (S): N 120.553 120.553 119.382 1.171 RESID 85 (S): HA 4.383 4.383 4.511 -0.128 RESID 85 (S): C 173.796 173.796 174.734 -0.938 RESID 85 (S): CA 59.095 59.095 57.942 1.153 RESID 85 (S): CB 63.360 63.360 64.120 -0.760 RESID 85 (S): H 8.687 8.687 8.346 0.341 RESID 86 (V): N 121.297 121.297 123.186 -1.889 RESID 86 (V): HA 4.504 4.504 4.306 0.198 RESID 86 (V): C 174.888 174.888 173.826 1.062 RESID 86 (V): CA 61.610 61.610 61.895 -0.285 RESID 86 (V): CB 34.210 34.210 33.414 0.796 RESID 86 (V): H 7.963 7.963 7.556 0.407 RESID 87 (T): N 119.631 119.631 123.730 -4.099 RESID 87 (T): HA 5.551 5.551 5.529 0.022 RESID 87 (T): C 174.271 174.271 173.499 0.772 RESID 87 (T): CA 60.550 60.550 61.282 -0.732 RESID 87 (T): CB 71.350 71.350 70.080 1.270 RESID 87 (T): H 8.302 8.302 8.413 -0.111 RESID 88 (I): N 118.811 118.811 122.255 -3.444 RESID 88 (I): HA 4.858 4.858 4.805 0.053 RESID 88 (I): C 174.300 174.300 173.399 0.901 RESID 88 (I): CA 59.380 59.380 59.045 0.334 RESID 88 (I): CB 43.170 43.170 42.488 0.682 RESID 88 (I): H 8.986 8.986 8.848 0.138 RESID 89 (Q): N 120.806 120.806 118.253 2.553 RESID 89 (Q): HA 5.814 5.814 5.679 0.135 RESID 89 (Q): C 175.021 175.021 174.790 0.231 RESID 89 (Q): CA 54.171 54.171 54.463 -0.292 RESID 89 (Q): CB 34.262 34.262 32.756 1.506 RESID 89 (Q): H 8.481 8.481 8.355 0.126 RESID 90 (C): N 118.531 118.531 117.628 0.903 RESID 90 (C): HA 5.010 5.010 4.841 0.169 RESID 90 (C): C 172.402 172.402 172.926 -0.524 RESID 90 (C): CA 54.874 54.874 56.813 -1.939 RESID 90 (C): CB 50.267 50.267 31.127 19.140 RESID 90 (C): H 9.151 9.151 8.823 0.328 RESID 91 (N): N 116.449 116.449 118.629 -2.180 RESID 91 (N): HA 5.615 5.615 5.672 -0.057 RESID 91 (N): C 174.994 174.994 173.960 1.034 RESID 91 (N): CA 52.484 52.484 52.115 0.369 RESID 91 (N): CB 43.331 43.331 41.615 1.716 RESID 91 (N): H 8.791 8.791 8.263 0.528 RESID 92 (L): N 123.391 123.391 123.318 0.073 RESID 92 (L): HA 4.286 4.286 4.367 -0.081 RESID 92 (L): C 176.188 176.188 176.424 -0.236 RESID 92 (L): CA 54.863 54.863 54.956 -0.093 RESID 92 (L): CB 45.064 45.064 42.819 2.245 RESID 92 (L): H 8.597 8.597 8.671 -0.074 RESID 93 (D): N 129.020 129.020 128.648 0.372 RESID 93 (D): HA 5.160 5.160 4.920 0.240 RESID 93 (D): C 175.761 175.761 175.386 0.375 RESID 93 (D): CA 50.948 50.948 52.758 -1.810 RESID 93 (D): CB 41.136 41.136 42.023 -0.887 RESID 93 (D): H 9.146 9.146 8.661 0.485 RESID 94 (P): HA 4.304 4.304 4.627 -0.323 RESID 94 (P): C 178.637 178.637 177.849 0.788 RESID 94 (P): CA 64.830 64.830 64.943 -0.113 RESID 94 (P): CB 32.579 32.579 32.136 0.443 RESID 95 (E): N 116.747 116.747 114.850 1.897 RESID 95 (E): HA 4.223 4.223 4.170 0.053 RESID 95 (E): C 177.994 177.994 177.737 0.257 RESID 95 (E): CA 57.773 57.773 58.027 -0.254 RESID 95 (E): CB 29.084 29.084 29.050 0.034 RESID 95 (E): H 8.358 8.358 8.603 -0.245 RESID 96 (T): N 109.182 109.182 109.407 -0.225 RESID 96 (T): HA 4.169 4.169 4.623 -0.454 RESID 96 (T): C 175.238 175.238 175.583 -0.345 RESID 96 (T): CA 63.038 63.038 63.486 -0.448 RESID 96 (T): CB 69.640 69.640 69.913 -0.273 RESID 96 (T): H 7.951 7.951 7.965 -0.014 RESID 97 (V): N 121.118 121.118 122.224 -1.106 RESID 97 (V): HA 3.770 3.770 3.800 -0.030 RESID 97 (V): C 174.851 174.851 175.806 -0.955 RESID 97 (V): CA 63.272 63.272 64.969 -1.697 RESID 97 (V): CB 30.627 30.627 31.362 -0.735 RESID 97 (V): H 7.175 7.175 7.362 -0.187 RESID 98 (K): N 123.245 123.245 121.254 1.991 RESID 98 (K): HA 4.385 4.385 4.257 0.128 RESID 98 (K): C 175.612 175.612 175.761 -0.149 RESID 98 (K): CA 55.812 55.812 56.461 -0.649 RESID 98 (K): CB 33.804 33.804 30.257 3.547 RESID 98 (K): H 7.712 7.712 7.999 -0.287 RESID 99 (L): N 122.457 122.457 119.053 3.404 RESID 99 (L): HA 4.123 4.123 4.005 0.118 RESID 99 (L): C 177.160 177.160 176.436 0.724 RESID 99 (L): CA 55.309 55.309 55.413 -0.104 RESID 99 (L): CB 42.319 42.319 39.153 3.166 RESID 99 (L): H 8.110 8.110 8.635 -0.525 RESID 100 (E): N 120.800 120.800 116.167 4.633 RESID 100 (E): HA 4.151 4.151 3.995 0.156 RESID 100 (E): C 176.070 176.070 175.089 0.981 RESID 100 (E): CA 56.740 56.740 57.385 -0.644 RESID 100 (E): CB 30.060 30.060 29.025 1.035 RESID 100 (E): H 8.340 8.340 8.429 -0.089 N HA C CA CB H RESID 3 (Q): 1.264 -0.038 ----- 1.090 0.125 -0.804 RESID 4 (C): -1.711 0.565 -1.197 -3.501 14.578 0.457 RESID 5 (E): -2.944 -0.298 -0.153 0.697 -0.082 -0.077 RESID 6 (V): 4.748 0.125 -0.049 0.683 -0.380 0.412 RESID 7 (E): -0.211 -0.230 -0.802 0.171 0.197 0.303 RESID 8 (A): -0.314 0.564 0.064 -1.252 1.311 -0.141 RESID 9 (A): -3.485 -0.149 0.234 0.450 0.902 -0.630 RESID 10 (V): 0.944 0.452 0.223 -1.329 0.274 0.164 RESID 11 (S): -3.289 -0.248 1.142 1.045 -0.640 -0.436 RESID 12 (G): 8.697 ----- 0.221 1.346 ----- 0.536 RESID 13 (G): -5.319 ----- 0.971 0.332 ----- 0.293 RESID 14 (H): -0.301 0.127 -0.916 -0.339 -0.747 0.429 RESID 15 (V): -5.228 0.327 -2.027 -1.342 0.429 0.301 RESID 16 (T): -2.316 0.547 1.453 -1.271 1.136 -0.571 RESID 17 (L): -0.497 0.827 0.287 0.048 -0.602 0.339 RESID 18 (Q): -5.348 -0.542 -0.318 -0.472 -0.945 -0.150 RESID 19 (G): -0.418 ----- -0.996 0.821 ----- -0.001 RESID 20 (V): -6.108 0.507 0.416 -1.064 2.360 -0.575 RESID 21 (I): -2.172 0.080 -1.065 -0.824 2.737 0.050 RESID 22 (T): -5.448 -0.563 -0.375 -0.826 0.764 -0.274 RESID 23 (A): -24.538 0.293 0.353 -0.349 1.607 1.459 RESID 24 (V): -9.880 -0.108 -1.375 -2.208 -0.170 -0.198 RESID 25 (R): -3.039 0.179 -1.654 -0.548 0.693 -0.451 RESID 26 (D): -4.222 -0.087 1.812 -0.023 -0.451 -0.001 RESID 27 (G): -2.726 ----- -1.582 0.715 ----- -0.526 RESID 28 (A): 0.261 -0.129 1.316 -0.456 0.262 -0.115 RESID 29 (G): -1.327 ----- 1.967 2.565 ----- -0.851 RESID 30 (S): 3.017 1.186 -0.298 0.787 0.667 1.436 RESID 31 (Y): 1.957 0.960 0.105 -0.584 1.571 0.960 RESID 32 (K): 0.609 -0.013 -0.601 1.240 1.126 -0.453 RESID 33 (L): 0.713 0.270 -0.864 0.480 1.256 0.855 RESID 34 (A): -1.008 0.547 1.058 0.442 -1.229 -0.295 RESID 35 (V): 2.032 0.432 -0.961 0.420 1.302 0.915 RESID 36 (D): 0.595 0.551 -0.338 0.078 1.286 0.049 RESID 37 (K): -5.108 -0.744 -0.394 -0.376 -1.003 0.755 RESID 38 (A): 0.581 -0.229 0.848 0.254 0.273 -0.357 RESID 39 (G): -0.440 ----- -0.370 0.664 ----- -0.852 RESID 40 (A): 2.667 -0.049 0.052 0.436 -0.469 0.196 RESID 41 (A): -2.982 -0.007 -0.560 0.718 0.136 0.295 RESID 42 (G): -1.334 ----- 0.329 -0.101 ----- -0.139 RESID 43 (T): 2.354 -0.031 0.133 0.653 0.169 0.264 RESID 44 (S): 3.930 -0.146 -0.882 -0.192 -0.621 -0.223 RESID 45 (R): 2.235 0.802 -0.156 0.103 2.125 0.038 RESID 46 (I): 1.147 0.084 -0.023 -0.403 0.673 1.024 RESID 47 (K): -1.465 0.926 0.610 -1.364 1.068 0.144 RESID 48 (Q): -4.347 0.000 -0.177 -0.009 0.919 0.220 RESID 49 (A): -0.327 -0.475 -0.393 -0.145 1.108 0.022 RESID 50 (G): -2.985 ----- -1.509 -0.447 ----- -1.265 RESID 51 (A): 1.122 0.711 1.691 -0.333 0.189 0.490 RESID 52 (F): -4.194 0.238 -0.671 -0.530 -0.424 -0.604 RESID 53 (T): -0.246 0.134 -0.021 0.323 1.772 1.899 RESID 54 (A): -1.511 -0.079 1.425 1.028 -0.367 0.550 RESID 55 (I): 2.632 0.060 0.518 -0.421 -1.738 -0.788 RESID 56 (A): 2.088 -0.888 -0.537 1.375 0.134 0.637 RESID 57 (E): -5.820 -0.202 -0.708 0.039 -0.797 0.124 RESID 58 (Q): 1.121 -0.095 0.121 0.366 -0.370 0.414 RESID 59 (R): 1.897 -0.075 0.653 1.446 0.352 -0.067 RESID 60 (V): -1.219 -0.026 -0.300 0.489 0.779 -0.078 RESID 61 (T): -3.310 0.383 0.843 -1.052 0.578 -0.289 RESID 62 (V): -7.361 0.220 -0.618 -2.014 -0.518 -0.287 RESID 63 (G): -5.506 ----- -0.688 -0.883 ----- -0.777 RESID 64 (N): -2.212 -0.167 -0.864 2.714 0.572 0.924 RESID 65 (V): 0.694 -0.041 -1.014 0.651 -0.678 -0.408 RESID 66 (V): 0.008 0.492 -0.586 0.164 1.390 -0.082 RESID 67 (L): -1.152 0.261 0.274 0.348 3.510 -0.037 RESID 68 (D): 0.848 0.148 0.564 1.860 -0.557 0.174 RESID 69 (Y): -2.655 0.158 0.298 -0.905 1.203 0.598 RESID 70 (S): -1.194 -0.043 0.804 -0.205 -0.765 -1.500 RESID 71 (S): 4.541 -0.129 -1.355 0.024 -0.082 0.577 RESID 72 (A): 1.197 -0.122 0.663 0.823 0.135 -0.077 RESID 73 (N): -1.629 0.602 -0.697 -1.136 1.924 -0.301 RESID 74 (R): -5.371 0.447 0.631 -0.385 3.042 0.531 RESID 75 (Y): -2.192 -0.076 -0.609 0.606 0.572 0.642 RESID 76 (A): -2.072 -0.184 0.887 0.591 0.123 -0.680 RESID 77 (A): -1.439 0.218 -0.946 0.613 1.197 0.343 RESID 78 (R): 3.797 -0.617 -0.841 -0.400 1.667 -0.397 RESID 79 (L): 3.188 0.051 -1.305 -0.183 -0.384 0.277 RESID 80 (D): -2.859 0.031 0.398 -0.198 1.529 -0.027 RESID 81 (V): -3.386 0.388 -0.570 0.125 3.188 0.234 RESID 82 (S): -1.211 -0.047 0.135 -0.042 -0.086 0.206 RESID 83 (F): -2.350 -0.166 -0.135 -0.039 1.120 -0.018 RESID 84 (G): 0.147 ----- 0.490 0.680 ----- 0.153 RESID 85 (S): 1.171 -0.128 -0.938 1.153 -0.760 0.341 RESID 86 (V): -1.889 0.198 1.062 -0.285 0.796 0.407 RESID 87 (T): -4.099 0.022 0.772 -0.732 1.270 -0.111 RESID 88 (I): -3.444 0.053 0.901 0.334 0.682 0.138 RESID 89 (Q): 2.553 0.135 0.231 -0.292 1.506 0.126 RESID 90 (C): 0.903 0.169 -0.524 -1.939 19.140 0.328 RESID 91 (N): -2.180 -0.057 1.034 0.369 1.716 0.528 RESID 92 (L): 0.073 -0.081 -0.236 -0.093 2.245 -0.074 RESID 93 (D): 0.372 0.240 0.375 -1.810 -0.887 0.485 RESID 94 (P): ----- -0.323 0.788 -0.113 0.443 ----- RESID 95 (E): 1.897 0.053 0.257 -0.254 0.034 -0.245 RESID 96 (T): -0.225 -0.454 -0.345 -0.448 -0.273 -0.014 RESID 97 (V): -1.106 -0.030 -0.955 -1.697 -0.735 -0.187 RESID 98 (K): 1.991 0.128 -0.149 -0.649 3.547 -0.287 RESID 99 (L): 3.404 0.118 0.724 -0.104 3.166 -0.525 RESID 100 (E): 4.633 0.156 0.981 -0.644 1.035 -0.089 DATA CS_STAT_INFO N RMS: 3.977 ppm Count: 98 Average Difference: 1.096 +/- 3.842 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 109 Average Difference: -0.115 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 98 Average Difference: 0.076 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 99 Average Difference: 0.067 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 2.844 ppm Count: 89 Average Difference: -0.962 +/- 2.691 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 98 Average Difference: -0.052 +/- 0.553 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 120.732 2.348 RESID 2 (V): HA 4.678 4.678 4.283 0.395 RESID 2 (V): C 171.871 171.871 175.023 -3.152 RESID 2 (V): CA 59.500 59.500 61.362 -1.862 RESID 2 (V): CB 34.185 34.185 33.079 1.106 RESID 2 (V): H 8.041 8.041 8.458 -0.417 RESID 3 (Q): N 123.080 123.080 121.733 1.347 RESID 3 (Q): HA 4.660 4.660 4.740 -0.080 RESID 3 (Q): CA 54.109 54.109 53.050 1.059 RESID 3 (Q): CB 33.338 33.338 32.901 0.437 RESID 3 (Q): H 8.126 8.126 8.951 -0.825 RESID 4 (C): N 115.260 115.260 117.239 -1.979 RESID 4 (C): HA 5.676 5.676 5.289 0.387 RESID 4 (C): C 171.720 171.720 172.904 -1.184 RESID 4 (C): CA 53.402 53.402 56.901 -3.499 RESID 4 (C): CB 45.525 45.525 31.038 14.488 RESID 4 (C): H 8.909 8.909 8.449 0.460 RESID 5 (E): N 117.764 117.764 121.756 -3.992 RESID 5 (E): HA 4.479 4.479 4.787 -0.308 RESID 5 (E): C 174.088 174.088 174.688 -0.600 RESID 5 (E): CA 54.838 54.838 54.414 0.424 RESID 5 (E): CB 34.155 34.155 34.166 -0.011 RESID 5 (E): H 8.580 8.580 8.941 -0.361 RESID 6 (V): N 120.471 120.471 114.607 5.864 RESID 6 (V): HA 4.427 4.427 4.319 0.108 RESID 6 (V): C 174.211 174.211 174.404 -0.193 RESID 6 (V): CA 61.540 61.540 60.455 1.085 RESID 6 (V): CB 32.618 32.618 33.798 -1.180 RESID 6 (V): H 8.588 8.588 8.200 0.388 RESID 7 (E): N 125.816 125.816 124.914 0.902 RESID 7 (E): HA 4.548 4.548 4.786 -0.238 RESID 7 (E): C 174.194 174.194 174.797 -0.603 RESID 7 (E): CA 54.524 54.524 54.223 0.301 RESID 7 (E): CB 33.291 33.291 34.425 -1.134 RESID 7 (E): H 8.820 8.820 8.709 0.111 RESID 8 (A): N 122.882 122.882 122.884 -0.002 RESID 8 (A): HA 5.238 5.238 4.626 0.612 RESID 8 (A): C 175.557 175.557 175.518 0.039 RESID 8 (A): CA 49.950 49.950 51.216 -1.266 RESID 8 (A): CB 22.730 22.730 21.403 1.327 RESID 8 (A): H 8.410 8.410 8.461 -0.051 RESID 9 (A): N 124.110 124.110 127.619 -3.509 RESID 9 (A): HA 4.691 4.691 4.757 -0.066 RESID 9 (A): C 176.300 176.300 175.734 0.566 RESID 9 (A): CA 50.825 50.825 50.422 0.403 RESID 9 (A): CB 21.240 21.240 20.168 1.072 RESID 9 (A): H 8.407 8.407 9.135 -0.728 RESID 10 (V): N 126.780 126.780 124.533 2.247 RESID 10 (V): HA 4.379 4.379 3.951 0.428 RESID 10 (V): C 175.717 175.717 175.660 0.057 RESID 10 (V): CA 61.580 61.580 62.325 -0.745 RESID 10 (V): CB 32.209 32.209 31.795 0.414 RESID 10 (V): H 8.860 8.860 8.596 0.264 RESID 11 (S): N 120.868 120.868 121.995 -1.127 RESID 11 (S): HA 4.448 4.448 4.773 -0.325 RESID 11 (S): C 175.498 175.498 174.198 1.300 RESID 11 (S): CA 57.590 57.590 56.771 0.819 RESID 11 (S): CB 64.000 64.000 65.713 -1.713 RESID 11 (S): H 8.478 8.478 8.809 -0.331 RESID 12 (G): N 116.896 116.896 108.384 8.512 RESID 12 (G): C 174.994 174.994 174.641 0.353 RESID 12 (G): CA 47.515 47.515 45.733 1.782 RESID 12 (G): H 9.120 9.120 8.620 0.500 RESID 13 (G): N 108.984 108.984 114.080 -5.096 RESID 13 (G): C 174.440 174.440 173.502 0.938 RESID 13 (G): CA 45.383 45.383 44.903 0.480 RESID 13 (G): H 8.816 8.816 8.467 0.349 RESID 14 (H): N 118.737 118.737 118.579 0.158 RESID 14 (H): HA 5.458 5.458 5.311 0.147 RESID 14 (H): C 172.243 172.243 172.721 -0.478 RESID 14 (H): CA 54.905 54.905 55.608 -0.703 RESID 14 (H): CB 32.311 32.311 34.298 -1.987 RESID 14 (H): H 8.084 8.084 7.601 0.483 RESID 15 (V): N 120.204 120.204 123.328 -3.124 RESID 15 (V): HA 4.932 4.932 4.551 0.381 RESID 15 (V): C 172.314 172.314 174.111 -1.797 RESID 15 (V): CA 58.540 58.540 60.271 -1.731 RESID 15 (V): CB 34.285 34.285 34.781 -0.496 RESID 15 (V): H 9.369 9.369 9.085 0.284 RESID 16 (T): N 123.685 123.685 126.668 -2.983 RESID 16 (T): HA 5.220 5.220 4.835 0.385 RESID 16 (T): C 174.478 174.478 172.905 1.573 RESID 16 (T): CA 61.481 61.481 62.558 -1.077 RESID 16 (T): CB 70.017 70.017 69.412 0.605 RESID 16 (T): H 8.604 8.604 9.102 -0.498 RESID 17 (L): N 128.958 128.958 129.134 -0.176 RESID 17 (L): HA 5.407 5.407 4.625 0.782 RESID 17 (L): C 174.481 174.481 174.087 0.394 RESID 17 (L): CA 53.999 53.999 53.862 0.137 RESID 17 (L): CB 44.108 44.108 44.964 -0.856 RESID 17 (L): H 9.627 9.627 9.280 0.347 RESID 18 (Q): N 115.227 115.227 120.359 -5.132 RESID 18 (Q): HA 4.465 4.465 4.920 -0.455 RESID 18 (Q): C 174.042 174.042 174.083 -0.041 RESID 18 (Q): CA 53.725 53.725 54.224 -0.499 RESID 18 (Q): CB 31.767 31.767 32.539 -0.772 RESID 18 (Q): H 8.243 8.243 8.442 -0.199 RESID 19 (G): N 107.795 107.795 107.163 0.632 RESID 19 (G): C 172.005 172.005 172.574 -0.569 RESID 19 (G): CA 44.485 44.485 43.551 0.934 RESID 19 (G): H 9.100 9.100 8.910 0.190 RESID 20 (V): N 120.951 120.951 126.351 -5.400 RESID 20 (V): HA 4.634 4.634 4.128 0.506 RESID 20 (V): C 175.670 175.670 175.038 0.632 RESID 20 (V): CA 61.380 61.380 62.140 -0.760 RESID 20 (V): CB 33.990 33.990 32.101 1.889 RESID 20 (V): H 8.859 8.859 8.579 0.280 RESID 21 (I): N 129.511 129.511 130.691 -1.180 RESID 21 (I): HA 4.443 4.443 4.521 -0.078 RESID 21 (I): C 174.567 174.567 175.575 -1.008 RESID 21 (I): CA 59.883 59.883 60.350 -0.467 RESID 21 (I): CB 41.152 41.152 38.845 2.307 RESID 21 (I): H 9.304 9.304 9.197 0.107 RESID 22 (T): N 120.311 120.311 125.689 -5.378 RESID 22 (T): HA 4.479 4.479 4.962 -0.483 RESID 22 (T): C 172.996 172.996 173.392 -0.396 RESID 22 (T): CA 61.647 61.647 62.473 -0.826 RESID 22 (T): CB 70.230 70.230 69.549 0.681 RESID 22 (T): H 8.063 8.063 8.575 -0.512 RESID 23 (A): N 104.959 104.959 129.667 -24.708 RESID 23 (A): HA 5.056 5.056 4.813 0.243 RESID 23 (A): C 177.722 177.722 177.134 0.588 RESID 23 (A): CA 49.963 49.963 50.287 -0.324 RESID 23 (A): CB 22.915 22.915 21.188 1.727 RESID 23 (A): H 9.764 9.764 8.670 1.094 RESID 24 (V): N 113.370 113.370 123.098 -9.728 RESID 24 (V): HA 4.083 4.083 3.928 0.155 RESID 24 (V): C 174.539 174.539 175.399 -0.860 RESID 24 (V): CA 62.339 62.339 64.447 -2.107 RESID 24 (V): CB 31.933 31.933 31.856 0.077 RESID 24 (V): H 8.239 8.239 8.212 0.027 RESID 25 (R): N 116.002 116.002 118.939 -2.937 RESID 25 (R): HA 4.740 4.740 4.549 0.191 RESID 25 (R): C 172.797 172.797 174.689 -1.892 RESID 25 (R): CA 53.284 53.284 53.637 -0.353 RESID 25 (R): CB 33.542 33.542 32.862 0.680 RESID 25 (R): H 7.308 7.308 7.809 -0.501 RESID 26 (D): N 118.075 118.075 122.302 -4.227 RESID 26 (D): HA 4.665 4.665 5.166 -0.501 RESID 26 (D): C 177.721 177.721 176.473 1.248 RESID 26 (D): CA 53.911 53.911 53.849 0.062 RESID 26 (D): CB 41.143 41.143 41.712 -0.569 RESID 26 (D): H 8.301 8.301 8.495 -0.194 RESID 27 (G): N 106.966 106.966 108.294 -1.328 RESID 27 (G): C 170.472 170.472 172.174 -1.702 RESID 27 (G): CA 46.213 46.213 44.853 1.360 RESID 27 (G): H 8.276 8.276 8.650 -0.374 RESID 28 (A): N 122.805 122.805 123.652 -0.847 RESID 28 (A): HA 4.898 4.898 4.976 -0.078 RESID 28 (A): C 176.720 176.720 175.641 1.079 RESID 28 (A): CA 50.756 50.756 51.105 -0.349 RESID 28 (A): CB 21.482 21.482 21.704 -0.222 RESID 28 (A): H 8.065 8.065 8.165 -0.100 RESID 29 (G): N 106.538 106.538 107.375 -0.837 RESID 29 (G): C 172.866 172.866 170.945 1.921 RESID 29 (G): CA 45.538 45.538 43.150 2.388 RESID 29 (G): H 7.654 7.654 8.701 -1.047 RESID 30 (S): N 116.216 116.216 113.399 2.817 RESID 30 (S): HA 5.564 5.564 4.713 0.851 RESID 30 (S): C 172.216 172.216 172.676 -0.460 RESID 30 (S): CA 57.505 57.505 56.534 0.971 RESID 30 (S): CB 66.321 66.321 65.395 0.926 RESID 30 (S): H 9.185 9.185 7.741 1.444 RESID 31 (Y): N 118.467 118.467 117.083 1.384 RESID 31 (Y): HA 6.035 6.035 5.187 0.848 RESID 31 (Y): C 174.138 174.138 173.849 0.289 RESID 31 (Y): CA 55.806 55.806 56.381 -0.575 RESID 31 (Y): CB 43.091 43.091 41.526 1.565 RESID 31 (Y): H 9.215 9.215 8.735 0.480 RESID 32 (K): N 121.086 121.086 119.539 1.547 RESID 32 (K): HA 4.772 4.772 4.984 -0.212 RESID 32 (K): C 173.750 173.750 174.335 -0.585 RESID 32 (K): CA 56.495 56.495 55.473 1.022 RESID 32 (K): CB 35.800 35.800 34.840 0.960 RESID 32 (K): H 8.904 8.904 9.240 -0.336 RESID 33 (L): N 128.296 128.296 127.434 0.862 RESID 33 (L): HA 5.329 5.329 5.012 0.317 RESID 33 (L): C 173.389 173.389 174.122 -0.733 RESID 33 (L): CA 53.547 53.547 53.060 0.486 RESID 33 (L): CB 45.460 45.460 44.226 1.234 RESID 33 (L): H 9.663 9.663 9.105 0.558 RESID 34 (A): N 129.791 129.791 130.905 -1.114 RESID 34 (A): HA 5.419 5.419 5.024 0.395 RESID 34 (A): C 176.313 176.313 175.462 0.851 RESID 34 (A): CA 50.605 50.605 50.131 0.474 RESID 34 (A): CB 21.237 21.237 22.088 -0.852 RESID 34 (A): H 9.044 9.044 9.345 -0.301 RESID 35 (V): N 124.532 124.532 123.789 0.743 RESID 35 (V): HA 4.844 4.844 4.640 0.204 RESID 35 (V): C 173.511 173.511 174.734 -1.223 RESID 35 (V): CA 61.113 61.113 60.612 0.500 RESID 35 (V): CB 35.152 35.152 34.127 1.025 RESID 35 (V): H 9.332 9.332 8.755 0.577 RESID 36 (D): N 127.077 127.077 127.028 0.049 RESID 36 (D): HA 5.560 5.560 5.402 0.158 RESID 36 (D): C 174.146 174.146 174.750 -0.604 RESID 36 (D): CA 53.219 53.219 53.334 -0.115 RESID 36 (D): CB 44.387 44.387 43.576 0.811 RESID 36 (D): H 9.169 9.169 9.204 -0.035 RESID 37 (K): N 122.568 122.568 125.760 -3.192 RESID 37 (K): HA 4.673 4.673 5.400 -0.727 RESID 37 (K): C 173.710 173.710 174.202 -0.492 RESID 37 (K): CA 54.410 54.410 54.655 -0.245 RESID 37 (K): CB 34.907 34.907 35.698 -0.791 RESID 37 (K): H 8.665 8.665 8.615 0.050 RESID 38 (A): N 130.221 130.221 129.134 1.087 RESID 38 (A): HA 4.983 4.983 5.143 -0.160 RESID 38 (A): C 176.141 176.141 175.264 0.877 RESID 38 (A): CA 51.093 51.093 50.902 0.191 RESID 38 (A): CB 21.778 21.778 21.456 0.323 RESID 38 (A): H 8.798 8.798 9.177 -0.379 RESID 39 (G): N 109.328 109.328 110.049 -0.721 RESID 39 (G): C 174.208 174.208 174.278 -0.070 RESID 39 (G): CA 44.645 44.645 44.447 0.198 RESID 39 (G): H 7.851 7.851 8.534 -0.683 RESID 40 (A): N 125.088 125.088 122.155 2.933 RESID 40 (A): HA 4.051 4.051 4.167 -0.116 RESID 40 (A): C 178.917 178.917 178.572 0.345 RESID 40 (A): CA 54.841 54.841 54.201 0.640 RESID 40 (A): CB 18.293 18.293 18.755 -0.462 RESID 40 (A): H 8.766 8.766 8.507 0.259 RESID 41 (A): N 117.569 117.569 120.297 -2.728 RESID 41 (A): HA 4.419 4.419 4.511 -0.092 RESID 41 (A): C 177.136 177.136 177.520 -0.384 RESID 41 (A): CA 51.929 51.929 51.173 0.756 RESID 41 (A): CB 18.774 18.774 18.575 0.199 RESID 41 (A): H 8.300 8.300 7.960 0.340 RESID 42 (G): N 106.796 106.796 107.065 -0.269 RESID 42 (G): C 173.379 173.379 172.752 0.627 RESID 42 (G): CA 44.336 44.336 44.267 0.069 RESID 42 (G): H 7.577 7.577 7.532 0.045 RESID 43 (T): N 116.541 116.541 112.671 3.870 RESID 43 (T): HA 5.263 5.263 5.469 -0.206 RESID 43 (T): C 174.244 174.244 174.125 0.119 RESID 43 (T): CA 61.137 61.137 60.542 0.595 RESID 43 (T): CB 70.759 70.759 70.933 -0.174 RESID 43 (T): H 8.526 8.526 8.264 0.262 RESID 44 (S): N 120.903 120.903 116.507 4.396 RESID 44 (S): HA 4.759 4.759 4.730 0.029 RESID 44 (S): C 172.241 172.241 172.871 -0.630 RESID 44 (S): CA 57.340 57.340 57.792 -0.452 RESID 44 (S): CB 65.568 65.568 65.890 -0.322 RESID 44 (S): H 8.904 8.904 9.044 -0.140 RESID 45 (R): N 124.546 124.546 123.892 0.654 RESID 45 (R): HA 5.489 5.489 4.687 0.802 RESID 45 (R): C 175.520 175.520 176.181 -0.661 RESID 45 (R): CA 55.101 55.101 54.945 0.156 RESID 45 (R): CB 32.760 32.760 30.439 2.321 RESID 45 (R): H 8.579 8.579 8.578 0.001 RESID 46 (I): N 127.920 127.920 126.983 0.937 RESID 46 (I): HA 4.460 4.460 4.351 0.109 RESID 46 (I): C 174.450 174.450 174.509 -0.059 RESID 46 (I): CA 60.220 60.220 60.335 -0.115 RESID 46 (I): CB 41.290 41.290 40.517 0.773 RESID 46 (I): H 9.344 9.344 9.107 0.237 RESID 47 (K): N 126.061 126.061 127.152 -1.091 RESID 47 (K): HA 5.514 5.514 4.750 0.764 RESID 47 (K): C 175.790 175.790 175.150 0.640 RESID 47 (K): CA 54.870 54.870 55.913 -1.043 RESID 47 (K): CB 35.386 35.386 34.913 0.473 RESID 47 (K): H 8.734 8.734 8.564 0.170 RESID 48 (Q): N 122.633 122.633 127.160 -4.527 RESID 48 (Q): HA 4.669 4.669 4.645 0.024 RESID 48 (Q): C 173.659 173.659 173.787 -0.128 RESID 48 (Q): CA 54.895 54.895 54.927 -0.032 RESID 48 (Q): CB 33.072 33.072 32.037 1.035 RESID 48 (Q): H 9.228 9.228 9.096 0.132 RESID 49 (A): N 125.634 125.634 126.023 -0.389 RESID 49 (A): HA 4.544 4.544 5.338 -0.794 RESID 49 (A): C 175.881 175.881 176.165 -0.284 RESID 49 (A): CA 50.993 50.993 51.167 -0.174 RESID 49 (A): CB 22.620 22.620 21.735 0.885 RESID 49 (A): H 8.557 8.557 8.515 0.042 RESID 50 (G): N 105.483 105.483 109.115 -3.632 RESID 50 (G): C 170.217 170.217 171.557 -1.340 RESID 50 (G): CA 45.670 45.670 46.133 -0.463 RESID 50 (G): H 6.865 6.865 8.628 -1.763 RESID 51 (A): N 122.908 122.908 122.282 0.626 RESID 51 (A): HA 5.265 5.265 4.914 0.351 RESID 51 (A): C 176.793 176.793 175.209 1.584 RESID 51 (A): CA 50.736 50.736 50.792 -0.056 RESID 51 (A): CB 21.840 21.840 21.485 0.355 RESID 51 (A): H 8.522 8.522 8.076 0.446 RESID 52 (F): N 115.156 115.156 121.838 -6.682 RESID 52 (F): HA 5.106 5.106 4.958 0.148 RESID 52 (F): C 172.832 172.832 173.728 -0.896 RESID 52 (F): CA 56.890 56.890 56.906 -0.016 RESID 52 (F): CB 42.428 42.428 43.055 -0.627 RESID 52 (F): H 8.191 8.191 8.863 -0.672 RESID 53 (T): N 116.180 116.180 113.824 2.356 RESID 53 (T): HA 4.631 4.631 4.563 0.068 RESID 53 (T): C 172.769 172.769 173.033 -0.264 RESID 53 (T): CA 61.610 61.610 60.803 0.807 RESID 53 (T): CB 70.736 70.736 68.906 1.830 RESID 53 (T): H 8.650 8.650 6.678 1.972 RESID 54 (A): N 127.969 127.969 127.925 0.044 RESID 54 (A): HA 4.748 4.748 4.765 -0.017 RESID 54 (A): C 176.369 176.369 174.956 1.413 RESID 54 (A): CA 51.397 51.397 50.745 0.652 RESID 54 (A): CB 22.010 22.010 22.242 -0.232 RESID 54 (A): H 9.353 9.353 8.492 0.861 RESID 55 (I): N 123.326 123.326 121.138 2.188 RESID 55 (I): HA 4.391 4.391 4.311 0.080 RESID 55 (I): C 176.079 176.079 175.738 0.341 RESID 55 (I): CA 59.138 59.138 59.954 -0.816 RESID 55 (I): CB 39.451 39.451 40.819 -1.368 RESID 55 (I): H 7.856 7.856 8.500 -0.644 RESID 56 (A): N 130.280 130.280 129.074 1.206 RESID 56 (A): HA 3.493 3.493 4.381 -0.888 RESID 56 (A): C 177.405 177.405 177.695 -0.290 RESID 56 (A): CA 54.156 54.156 52.507 1.649 RESID 56 (A): CB 18.871 18.871 18.623 0.248 RESID 56 (A): H 9.104 9.104 8.539 0.565 RESID 57 (E): N 113.081 113.081 119.454 -6.373 RESID 57 (E): HA 3.614 3.614 3.769 -0.155 RESID 57 (E): C 174.959 174.959 175.440 -0.481 RESID 57 (E): CA 58.080 58.080 57.590 0.491 RESID 57 (E): CB 27.141 27.141 28.390 -1.249 RESID 57 (E): H 9.007 9.007 8.913 0.094 RESID 58 (Q): N 119.796 119.796 117.403 2.393 RESID 58 (Q): HA 4.519 4.519 4.632 -0.113 RESID 58 (Q): C 175.217 175.217 175.129 0.088 RESID 58 (Q): CA 54.379 54.379 53.750 0.629 RESID 58 (Q): CB 30.102 30.102 31.261 -1.159 RESID 58 (Q): H 8.061 8.061 7.691 0.370 RESID 59 (R): N 124.810 124.810 122.532 2.278 RESID 59 (R): HA 4.286 4.286 4.526 -0.240 RESID 59 (R): C 176.396 176.396 176.105 0.291 RESID 59 (R): CA 56.810 56.810 55.624 1.186 RESID 59 (R): CB 30.906 30.906 30.628 0.278 RESID 59 (R): H 8.486 8.486 8.581 -0.095 RESID 60 (V): N 127.238 127.238 128.541 -1.303 RESID 60 (V): HA 4.319 4.319 4.367 -0.048 RESID 60 (V): C 174.543 174.543 174.813 -0.270 RESID 60 (V): CA 61.227 61.227 61.275 -0.048 RESID 60 (V): CB 34.177 34.177 34.142 0.034 RESID 60 (V): H 9.033 9.033 9.123 -0.090 RESID 61 (T): N 120.913 120.913 124.197 -3.284 RESID 61 (T): HA 5.096 5.096 4.693 0.403 RESID 61 (T): C 174.645 174.645 173.841 0.804 RESID 61 (T): CA 60.686 60.686 62.492 -1.806 RESID 61 (T): CB 69.710 69.710 69.333 0.377 RESID 61 (T): H 8.340 8.340 8.660 -0.320 RESID 62 (V): N 117.650 117.650 126.263 -8.613 RESID 62 (V): HA 4.294 4.294 4.034 0.260 RESID 62 (V): C 174.530 174.530 175.250 -0.720 RESID 62 (V): CA 58.641 58.641 60.818 -2.177 RESID 62 (V): CB 34.263 34.263 34.944 -0.681 RESID 62 (V): H 8.658 8.658 8.967 -0.309 RESID 63 (G): N 107.924 107.924 114.255 -6.331 RESID 63 (G): C 172.475 172.475 173.227 -0.752 RESID 63 (G): CA 43.668 43.668 44.884 -1.216 RESID 63 (G): H 7.857 7.857 8.861 -1.004 RESID 64 (N): N 116.073 116.073 118.163 -2.090 RESID 64 (N): HA 4.530 4.530 4.809 -0.279 RESID 64 (N): C 173.307 173.307 175.430 -2.123 RESID 64 (N): CA 55.380 55.380 52.735 2.645 RESID 64 (N): CB 39.159 39.159 38.712 0.446 RESID 64 (N): H 8.933 8.933 7.918 1.015 RESID 65 (V): N 126.612 126.612 119.154 7.458 RESID 65 (V): HA 4.238 4.238 4.528 -0.290 RESID 65 (V): C 173.538 173.538 174.396 -0.858 RESID 65 (V): CA 61.970 61.970 60.437 1.533 RESID 65 (V): CB 33.829 33.829 35.068 -1.239 RESID 65 (V): H 8.548 8.548 8.766 -0.218 RESID 66 (V): N 127.886 127.886 124.527 3.359 RESID 66 (V): HA 4.990 4.990 4.639 0.351 RESID 66 (V): C 175.271 175.271 175.671 -0.400 RESID 66 (V): CA 61.360 61.360 61.053 0.307 RESID 66 (V): CB 32.923 32.923 32.448 0.475 RESID 66 (V): H 8.364 8.364 8.220 0.144 RESID 67 (L): N 126.454 126.454 127.766 -1.312 RESID 67 (L): HA 4.955 4.955 4.753 0.202 RESID 67 (L): C 176.547 176.547 176.713 -0.166 RESID 67 (L): CA 52.492 52.492 52.016 0.476 RESID 67 (L): CB 46.685 46.685 43.047 3.638 RESID 67 (L): H 9.050 9.050 9.081 -0.031 RESID 68 (D): N 119.799 119.799 119.899 -0.100 RESID 68 (D): HA 4.609 4.609 4.278 0.331 RESID 68 (D): C 176.247 176.247 175.849 0.398 RESID 68 (D): CA 55.492 55.492 55.475 0.017 RESID 68 (D): CB 40.566 40.566 41.227 -0.661 RESID 68 (D): H 8.722 8.722 8.626 0.096 RESID 69 (Y): N 123.398 123.398 127.028 -3.630 RESID 69 (Y): HA 4.651 4.651 4.610 0.041 RESID 69 (Y): C 174.253 174.253 174.438 -0.185 RESID 69 (Y): CA 57.767 57.767 58.846 -1.079 RESID 69 (Y): CB 40.067 40.067 38.660 1.407 RESID 69 (Y): H 8.603 8.603 7.768 0.835 RESID 70 (S): N 121.308 121.308 122.224 -0.916 RESID 70 (S): HA 4.059 4.059 4.322 -0.263 RESID 70 (S): C 174.851 174.851 174.421 0.430 RESID 70 (S): CA 56.341 56.341 56.669 -0.328 RESID 70 (S): CB 64.634 64.634 65.533 -0.899 RESID 70 (S): H 6.749 6.749 8.326 -1.577 RESID 71 (S): N 122.764 122.764 120.897 1.867 RESID 71 (S): HA 4.221 4.221 4.236 -0.015 RESID 71 (S): C 174.098 174.098 175.561 -1.463 RESID 71 (S): CA 60.326 60.326 60.633 -0.307 RESID 71 (S): CB 62.814 62.814 63.121 -0.307 RESID 71 (S): H 8.907 8.907 8.337 0.570 RESID 72 (A): N 122.199 122.199 121.382 0.817 RESID 72 (A): HA 4.320 4.320 4.369 -0.049 RESID 72 (A): C 177.749 177.749 176.972 0.777 RESID 72 (A): CA 52.283 52.283 51.790 0.493 RESID 72 (A): CB 18.950 18.950 18.618 0.332 RESID 72 (A): H 7.869 7.869 8.062 -0.193 RESID 73 (N): N 116.297 116.297 117.453 -1.156 RESID 73 (N): HA 5.076 5.076 4.515 0.561 RESID 73 (N): C 173.794 173.794 174.366 -0.572 RESID 73 (N): CA 51.612 51.612 52.526 -0.914 RESID 73 (N): CB 40.647 40.647 38.998 1.649 RESID 73 (N): H 7.265 7.265 7.485 -0.220 RESID 74 (R): N 118.937 118.937 124.101 -5.164 RESID 74 (R): HA 4.684 4.684 4.261 0.423 RESID 74 (R): C 174.943 174.943 174.351 0.592 RESID 74 (R): CA 54.523 54.523 54.704 -0.181 RESID 74 (R): CB 32.331 32.331 29.212 3.119 RESID 74 (R): H 8.529 8.529 8.192 0.337 RESID 75 (Y): N 122.282 122.282 124.530 -2.248 RESID 75 (Y): HA 5.159 5.159 5.195 -0.036 RESID 75 (Y): C 173.593 173.593 174.265 -0.672 RESID 75 (Y): CA 57.080 57.080 56.434 0.646 RESID 75 (Y): CB 41.202 41.202 40.018 1.184 RESID 75 (Y): H 8.691 8.691 8.069 0.622 RESID 76 (A): N 122.606 122.606 125.031 -2.425 RESID 76 (A): HA 4.788 4.788 4.950 -0.162 RESID 76 (A): C 175.765 175.765 174.838 0.927 RESID 76 (A): CA 50.543 50.543 49.928 0.615 RESID 76 (A): CB 23.070 23.070 22.855 0.215 RESID 76 (A): H 8.688 8.688 9.264 -0.576 RESID 77 (A): N 119.325 119.325 120.530 -1.205 RESID 77 (A): HA 5.488 5.488 5.439 0.049 RESID 77 (A): C 174.473 174.473 175.403 -0.930 RESID 77 (A): CA 51.813 51.813 51.025 0.788 RESID 77 (A): CB 24.137 24.137 22.839 1.298 RESID 77 (A): H 8.584 8.584 8.077 0.507 RESID 78 (R): N 122.822 122.822 118.663 4.159 RESID 78 (R): HA 4.938 4.938 5.416 -0.478 RESID 78 (R): C 173.170 173.170 173.978 -0.808 RESID 78 (R): CA 54.890 54.890 55.473 -0.583 RESID 78 (R): CB 34.467 34.467 32.387 2.080 RESID 78 (R): H 8.807 8.807 9.091 -0.284 RESID 79 (L): N 130.548 130.548 126.837 3.711 RESID 79 (L): HA 5.440 5.440 5.446 -0.006 RESID 79 (L): C 173.434 173.434 174.726 -1.292 RESID 79 (L): CA 53.186 53.186 53.301 -0.115 RESID 79 (L): CB 45.369 45.369 45.989 -0.620 RESID 79 (L): H 9.055 9.055 8.752 0.303 RESID 80 (D): N 125.928 125.928 127.701 -1.773 RESID 80 (D): HA 5.480 5.480 5.448 0.032 RESID 80 (D): C 175.805 175.805 175.635 0.170 RESID 80 (D): CA 53.794 53.794 53.792 0.002 RESID 80 (D): CB 44.119 44.119 42.886 1.234 RESID 80 (D): H 9.251 9.251 9.198 0.053 RESID 81 (V): N 123.295 123.295 126.334 -3.039 RESID 81 (V): HA 4.843 4.843 4.481 0.362 RESID 81 (V): C 174.136 174.136 174.696 -0.560 RESID 81 (V): CA 61.438 61.438 61.948 -0.510 RESID 81 (V): CB 35.299 35.299 32.581 2.718 RESID 81 (V): H 8.947 8.947 8.720 0.227 RESID 82 (S): N 122.698 122.698 123.210 -0.512 RESID 82 (S): HA 5.380 5.380 5.382 -0.002 RESID 82 (S): C 173.016 173.016 173.504 -0.488 RESID 82 (S): CA 57.195 57.195 56.522 0.673 RESID 82 (S): CB 64.477 64.477 64.652 -0.175 RESID 82 (S): H 9.026 9.026 8.756 0.270 RESID 83 (F): N 127.305 127.305 127.709 -0.404 RESID 83 (F): HA 4.781 4.781 4.874 -0.093 RESID 83 (F): C 174.741 174.741 175.377 -0.636 RESID 83 (F): CA 57.376 57.376 57.701 -0.325 RESID 83 (F): CB 42.094 42.094 40.631 1.463 RESID 83 (F): H 9.012 9.012 8.874 0.138 RESID 84 (G): N 117.337 117.337 116.249 1.088 RESID 84 (G): C 175.295 175.295 175.127 0.168 RESID 84 (G): CA 47.086 47.086 46.300 0.786 RESID 84 (G): H 8.784 8.784 8.414 0.370 RESID 85 (S): N 120.553 120.553 119.577 0.976 RESID 85 (S): HA 4.383 4.383 4.441 -0.058 RESID 85 (S): C 173.796 173.796 174.627 -0.831 RESID 85 (S): CA 59.095 59.095 58.309 0.786 RESID 85 (S): CB 63.360 63.360 63.913 -0.553 RESID 85 (S): H 8.687 8.687 8.452 0.235 RESID 86 (V): N 121.297 121.297 123.427 -2.130 RESID 86 (V): HA 4.504 4.504 4.260 0.244 RESID 86 (V): C 174.888 174.888 174.113 0.775 RESID 86 (V): CA 61.610 61.610 61.497 0.113 RESID 86 (V): CB 34.210 34.210 32.835 1.375 RESID 86 (V): H 7.963 7.963 7.345 0.618 RESID 87 (T): N 119.631 119.631 124.547 -4.916 RESID 87 (T): HA 5.551 5.551 5.418 0.133 RESID 87 (T): C 174.271 174.271 173.590 0.681 RESID 87 (T): CA 60.550 60.550 61.870 -1.320 RESID 87 (T): CB 71.350 71.350 69.947 1.403 RESID 87 (T): H 8.302 8.302 8.452 -0.150 RESID 88 (I): N 118.811 118.811 121.176 -2.365 RESID 88 (I): HA 4.858 4.858 4.701 0.157 RESID 88 (I): C 174.300 174.300 173.247 1.053 RESID 88 (I): CA 59.380 59.380 59.393 -0.013 RESID 88 (I): CB 43.170 43.170 41.758 1.412 RESID 88 (I): H 8.986 8.986 8.874 0.112 RESID 89 (Q): N 120.806 120.806 119.847 0.959 RESID 89 (Q): HA 5.814 5.814 5.573 0.241 RESID 89 (Q): C 175.021 175.021 174.176 0.845 RESID 89 (Q): CA 54.171 54.171 54.505 -0.334 RESID 89 (Q): CB 34.262 34.262 32.186 2.076 RESID 89 (Q): H 8.481 8.481 8.063 0.417 RESID 90 (C): N 118.531 118.531 117.618 0.913 RESID 90 (C): HA 5.010 5.010 4.841 0.169 RESID 90 (C): C 172.402 172.402 172.928 -0.526 RESID 90 (C): CA 54.874 54.874 56.585 -1.711 RESID 90 (C): CB 50.267 50.267 31.022 19.245 RESID 90 (C): H 9.151 9.151 8.946 0.205 RESID 91 (N): N 116.449 116.449 118.190 -1.741 RESID 91 (N): HA 5.615 5.615 5.419 0.196 RESID 91 (N): C 174.994 174.994 174.137 0.857 RESID 91 (N): CA 52.484 52.484 51.481 1.003 RESID 91 (N): CB 43.331 43.331 40.871 2.460 RESID 91 (N): H 8.791 8.791 8.209 0.582 RESID 92 (L): N 123.391 123.391 122.199 1.192 RESID 92 (L): HA 4.286 4.286 4.416 -0.130 RESID 92 (L): C 176.188 176.188 176.400 -0.212 RESID 92 (L): CA 54.863 54.863 54.681 0.182 RESID 92 (L): CB 45.064 45.064 43.315 1.749 RESID 92 (L): H 8.597 8.597 8.781 -0.184 RESID 93 (D): N 129.020 129.020 128.703 0.317 RESID 93 (D): HA 5.160 5.160 4.972 0.188 RESID 93 (D): C 175.761 175.761 175.659 0.102 RESID 93 (D): CA 50.948 50.948 52.167 -1.219 RESID 93 (D): CB 41.136 41.136 41.123 0.013 RESID 93 (D): H 9.146 9.146 8.681 0.465 RESID 94 (P): HA 4.304 4.304 4.653 -0.349 RESID 94 (P): C 178.637 178.637 177.914 0.723 RESID 94 (P): CA 64.830 64.830 64.897 -0.067 RESID 94 (P): CB 32.579 32.579 32.157 0.421 RESID 95 (E): N 116.747 116.747 116.877 -0.130 RESID 95 (E): HA 4.223 4.223 4.192 0.031 RESID 95 (E): C 177.994 177.994 178.015 -0.021 RESID 95 (E): CA 57.773 57.773 58.318 -0.545 RESID 95 (E): CB 29.084 29.084 29.034 0.050 RESID 95 (E): H 8.358 8.358 8.799 -0.441 RESID 96 (T): N 109.182 109.182 108.658 0.524 RESID 96 (T): HA 4.169 4.169 4.562 -0.393 RESID 96 (T): C 175.238 175.238 176.020 -0.782 RESID 96 (T): CA 63.038 63.038 63.010 0.028 RESID 96 (T): CB 69.640 69.640 69.795 -0.155 RESID 96 (T): H 7.951 7.951 8.086 -0.135 RESID 97 (V): N 121.118 121.118 122.376 -1.258 RESID 97 (V): HA 3.770 3.770 3.819 -0.049 RESID 97 (V): C 174.851 174.851 176.295 -1.444 RESID 97 (V): CA 63.272 63.272 64.847 -1.575 RESID 97 (V): CB 30.627 30.627 31.587 -0.960 RESID 97 (V): H 7.175 7.175 7.460 -0.285 RESID 98 (K): N 123.245 123.245 122.538 0.707 RESID 98 (K): HA 4.385 4.385 4.315 0.070 RESID 98 (K): C 175.612 175.612 175.673 -0.061 RESID 98 (K): CA 55.812 55.812 56.593 -0.781 RESID 98 (K): CB 33.804 33.804 30.383 3.421 RESID 98 (K): H 7.712 7.712 8.063 -0.351 RESID 99 (L): N 122.457 122.457 117.929 4.528 RESID 99 (L): HA 4.123 4.123 3.960 0.163 RESID 99 (L): C 177.160 177.160 175.950 1.210 RESID 99 (L): CA 55.309 55.309 55.928 -0.619 RESID 99 (L): CB 42.319 42.319 39.208 3.111 RESID 99 (L): H 8.110 8.110 9.089 -0.979 RESID 100 (E): N 120.800 120.800 112.907 7.893 RESID 100 (E): HA 4.151 4.151 3.950 0.201 RESID 100 (E): C 176.070 176.070 175.352 0.718 RESID 100 (E): CA 56.740 56.740 57.587 -0.846 RESID 100 (E): CB 30.060 30.060 27.524 2.536 RESID 100 (E): H 8.340 8.340 8.156 0.184 N HA C CA CB H RESID 3 (Q): 1.347 -0.080 ----- 1.059 0.437 -0.825 RESID 4 (C): -1.979 0.387 -1.184 -3.499 14.488 0.460 RESID 5 (E): -3.992 -0.308 -0.600 0.424 -0.011 -0.361 RESID 6 (V): 5.864 0.108 -0.193 1.085 -1.180 0.388 RESID 7 (E): 0.902 -0.238 -0.603 0.301 -1.134 0.111 RESID 8 (A): -0.002 0.612 0.039 -1.266 1.327 -0.051 RESID 9 (A): -3.509 -0.066 0.566 0.403 1.072 -0.728 RESID 10 (V): 2.247 0.428 0.057 -0.745 0.414 0.264 RESID 11 (S): -1.127 -0.325 1.300 0.819 -1.713 -0.331 RESID 12 (G): 8.512 ----- 0.353 1.782 ----- 0.500 RESID 13 (G): -5.096 ----- 0.938 0.480 ----- 0.349 RESID 14 (H): 0.158 0.147 -0.478 -0.703 -1.987 0.483 RESID 15 (V): -3.124 0.381 -1.797 -1.731 -0.496 0.284 RESID 16 (T): -2.983 0.385 1.573 -1.077 0.605 -0.498 RESID 17 (L): -0.176 0.782 0.394 0.137 -0.856 0.347 RESID 18 (Q): -5.132 -0.455 -0.041 -0.499 -0.772 -0.199 RESID 19 (G): 0.632 ----- -0.569 0.934 ----- 0.190 RESID 20 (V): -5.400 0.506 0.632 -0.760 1.889 0.280 RESID 21 (I): -1.180 -0.078 -1.008 -0.467 2.307 0.107 RESID 22 (T): -5.378 -0.483 -0.396 -0.826 0.681 -0.512 RESID 23 (A): -24.708 0.243 0.588 -0.324 1.727 1.094 RESID 24 (V): -9.728 0.155 -0.860 -2.107 0.077 0.027 RESID 25 (R): -2.937 0.191 -1.892 -0.353 0.680 -0.501 RESID 26 (D): -4.227 -0.501 1.248 0.062 -0.569 -0.194 RESID 27 (G): -1.328 ----- -1.702 1.360 ----- -0.374 RESID 28 (A): -0.847 -0.078 1.079 -0.349 -0.222 -0.100 RESID 29 (G): -0.837 ----- 1.921 2.388 ----- -1.047 RESID 30 (S): 2.817 0.851 -0.460 0.971 0.926 1.444 RESID 31 (Y): 1.384 0.848 0.289 -0.575 1.565 0.480 RESID 32 (K): 1.547 -0.212 -0.585 1.022 0.960 -0.336 RESID 33 (L): 0.862 0.317 -0.733 0.486 1.234 0.558 RESID 34 (A): -1.114 0.395 0.851 0.474 -0.852 -0.301 RESID 35 (V): 0.743 0.204 -1.223 0.500 1.025 0.577 RESID 36 (D): 0.049 0.158 -0.604 -0.115 0.811 -0.035 RESID 37 (K): -3.192 -0.727 -0.492 -0.245 -0.791 0.050 RESID 38 (A): 1.087 -0.160 0.877 0.191 0.323 -0.379 RESID 39 (G): -0.721 ----- -0.070 0.198 ----- -0.683 RESID 40 (A): 2.933 -0.116 0.345 0.640 -0.462 0.259 RESID 41 (A): -2.728 -0.092 -0.384 0.756 0.199 0.340 RESID 42 (G): -0.269 ----- 0.627 0.069 ----- 0.045 RESID 43 (T): 3.870 -0.206 0.119 0.595 -0.174 0.262 RESID 44 (S): 4.396 0.029 -0.630 -0.452 -0.322 -0.140 RESID 45 (R): 0.654 0.802 -0.661 0.156 2.321 0.001 RESID 46 (I): 0.937 0.109 -0.059 -0.115 0.773 0.237 RESID 47 (K): -1.091 0.764 0.640 -1.043 0.473 0.170 RESID 48 (Q): -4.527 0.024 -0.128 -0.032 1.035 0.132 RESID 49 (A): -0.389 -0.794 -0.284 -0.174 0.885 0.042 RESID 50 (G): -3.632 ----- -1.340 -0.463 ----- -1.763 RESID 51 (A): 0.626 0.351 1.584 -0.056 0.355 0.446 RESID 52 (F): -6.682 0.148 -0.896 -0.016 -0.627 -0.672 RESID 53 (T): 2.356 0.068 -0.264 0.807 1.830 1.972 RESID 54 (A): 0.044 -0.017 1.413 0.652 -0.232 0.861 RESID 55 (I): 2.188 0.080 0.341 -0.816 -1.368 -0.644 RESID 56 (A): 1.206 -0.888 -0.290 1.649 0.248 0.565 RESID 57 (E): -6.373 -0.155 -0.481 0.491 -1.249 0.094 RESID 58 (Q): 2.393 -0.113 0.088 0.629 -1.159 0.370 RESID 59 (R): 2.278 -0.240 0.291 1.186 0.278 -0.095 RESID 60 (V): -1.303 -0.048 -0.270 -0.048 0.034 -0.090 RESID 61 (T): -3.284 0.403 0.804 -1.806 0.377 -0.320 RESID 62 (V): -8.613 0.260 -0.720 -2.177 -0.681 -0.309 RESID 63 (G): -6.331 ----- -0.752 -1.216 ----- -1.004 RESID 64 (N): -2.090 -0.279 -2.123 2.645 0.446 1.015 RESID 65 (V): 7.458 -0.290 -0.858 1.533 -1.239 -0.218 RESID 66 (V): 3.359 0.351 -0.400 0.307 0.475 0.144 RESID 67 (L): -1.312 0.202 -0.166 0.476 3.638 -0.031 RESID 68 (D): -0.100 0.331 0.398 0.017 -0.661 0.096 RESID 69 (Y): -3.630 0.041 -0.185 -1.079 1.407 0.835 RESID 70 (S): -0.916 -0.263 0.430 -0.328 -0.899 -1.577 RESID 71 (S): 1.867 -0.015 -1.463 -0.307 -0.307 0.570 RESID 72 (A): 0.817 -0.049 0.777 0.493 0.332 -0.193 RESID 73 (N): -1.156 0.561 -0.572 -0.914 1.649 -0.220 RESID 74 (R): -5.164 0.423 0.592 -0.181 3.119 0.337 RESID 75 (Y): -2.248 -0.036 -0.672 0.646 1.184 0.622 RESID 76 (A): -2.425 -0.162 0.927 0.615 0.215 -0.576 RESID 77 (A): -1.205 0.049 -0.930 0.788 1.298 0.507 RESID 78 (R): 4.159 -0.478 -0.808 -0.583 2.080 -0.284 RESID 79 (L): 3.711 -0.006 -1.292 -0.115 -0.620 0.303 RESID 80 (D): -1.773 0.032 0.170 0.002 1.234 0.053 RESID 81 (V): -3.039 0.362 -0.560 -0.510 2.718 0.227 RESID 82 (S): -0.512 -0.002 -0.488 0.673 -0.175 0.270 RESID 83 (F): -0.404 -0.093 -0.636 -0.325 1.463 0.138 RESID 84 (G): 1.088 ----- 0.168 0.786 ----- 0.370 RESID 85 (S): 0.976 -0.058 -0.831 0.786 -0.553 0.235 RESID 86 (V): -2.130 0.244 0.775 0.113 1.375 0.618 RESID 87 (T): -4.916 0.133 0.681 -1.320 1.403 -0.150 RESID 88 (I): -2.365 0.157 1.053 -0.013 1.412 0.112 RESID 89 (Q): 0.959 0.241 0.845 -0.334 2.076 0.417 RESID 90 (C): 0.913 0.169 -0.526 -1.711 19.245 0.205 RESID 91 (N): -1.741 0.196 0.857 1.003 2.460 0.582 RESID 92 (L): 1.192 -0.130 -0.212 0.182 1.749 -0.184 RESID 93 (D): 0.317 0.188 0.102 -1.219 0.013 0.465 RESID 94 (P): ----- -0.349 0.723 -0.067 0.421 ----- RESID 95 (E): -0.130 0.031 -0.021 -0.545 0.050 -0.441 RESID 96 (T): 0.524 -0.393 -0.782 0.028 -0.155 -0.135 RESID 97 (V): -1.258 -0.049 -1.444 -1.575 -0.960 -0.285 RESID 98 (K): 0.707 0.070 -0.061 -0.781 3.421 -0.351 RESID 99 (L): 4.528 0.163 1.210 -0.619 3.111 -0.979 RESID 100 (E): 7.893 0.201 0.718 -0.846 2.536 0.184 DATA CS_STAT_INFO N RMS: 4.129 ppm Count: 98 Average Difference: 0.792 +/- 4.074 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 109 Average Difference: -0.083 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 98 Average Difference: 0.117 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 99 Average Difference: 0.055 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 89 Average Difference: -0.905 +/- 2.742 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 98 Average Difference: -0.036 +/- 0.554 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 120.183 2.897 RESID 2 (V): HA 4.678 4.678 4.252 0.426 RESID 2 (V): C 171.871 171.871 175.198 -3.327 RESID 2 (V): CA 59.500 59.500 60.475 -0.975 RESID 2 (V): CB 34.185 34.185 33.346 0.839 RESID 2 (V): H 8.041 8.041 7.796 0.245 RESID 3 (Q): N 123.080 123.080 122.222 0.858 RESID 3 (Q): HA 4.660 4.660 4.727 -0.067 RESID 3 (Q): CA 54.109 54.109 52.673 1.436 RESID 3 (Q): CB 33.338 33.338 33.158 0.180 RESID 3 (Q): H 8.126 8.126 9.144 -1.018 RESID 4 (C): N 115.260 115.260 113.831 1.429 RESID 4 (C): HA 5.676 5.676 5.290 0.386 RESID 4 (C): C 171.720 171.720 173.397 -1.677 RESID 4 (C): CA 53.402 53.402 56.522 -3.120 RESID 4 (C): CB 45.525 45.525 31.816 13.710 RESID 4 (C): H 8.909 8.909 8.705 0.204 RESID 5 (E): N 117.764 117.764 119.716 -1.952 RESID 5 (E): HA 4.479 4.479 4.648 -0.169 RESID 5 (E): C 174.088 174.088 173.834 0.254 RESID 5 (E): CA 54.838 54.838 55.407 -0.569 RESID 5 (E): CB 34.155 34.155 34.203 -0.048 RESID 5 (E): H 8.580 8.580 9.217 -0.637 RESID 6 (V): N 120.471 120.471 115.620 4.851 RESID 6 (V): HA 4.427 4.427 4.374 0.053 RESID 6 (V): C 174.211 174.211 174.347 -0.136 RESID 6 (V): CA 61.540 61.540 60.091 1.449 RESID 6 (V): CB 32.618 32.618 34.027 -1.409 RESID 6 (V): H 8.588 8.588 8.170 0.418 RESID 7 (E): N 125.816 125.816 124.353 1.463 RESID 7 (E): HA 4.548 4.548 4.729 -0.181 RESID 7 (E): C 174.194 174.194 174.893 -0.699 RESID 7 (E): CA 54.524 54.524 54.439 0.085 RESID 7 (E): CB 33.291 33.291 34.230 -0.939 RESID 7 (E): H 8.820 8.820 8.384 0.436 RESID 8 (A): N 122.882 122.882 123.039 -0.157 RESID 8 (A): HA 5.238 5.238 4.635 0.603 RESID 8 (A): C 175.557 175.557 174.990 0.567 RESID 8 (A): CA 49.950 49.950 51.227 -1.277 RESID 8 (A): CB 22.730 22.730 21.742 0.988 RESID 8 (A): H 8.410 8.410 8.496 -0.086 RESID 9 (A): N 124.110 124.110 126.969 -2.859 RESID 9 (A): HA 4.691 4.691 4.694 -0.003 RESID 9 (A): C 176.300 176.300 175.528 0.772 RESID 9 (A): CA 50.825 50.825 50.390 0.435 RESID 9 (A): CB 21.240 21.240 20.227 1.013 RESID 9 (A): H 8.407 8.407 9.011 -0.604 RESID 10 (V): N 126.780 126.780 126.112 0.668 RESID 10 (V): HA 4.379 4.379 3.988 0.391 RESID 10 (V): C 175.717 175.717 175.768 -0.051 RESID 10 (V): CA 61.580 61.580 62.468 -0.888 RESID 10 (V): CB 32.209 32.209 31.989 0.220 RESID 10 (V): H 8.860 8.860 8.519 0.341 RESID 11 (S): N 120.868 120.868 123.632 -2.764 RESID 11 (S): HA 4.448 4.448 4.645 -0.197 RESID 11 (S): C 175.498 175.498 174.706 0.792 RESID 11 (S): CA 57.590 57.590 56.295 1.295 RESID 11 (S): CB 64.000 64.000 65.117 -1.117 RESID 11 (S): H 8.478 8.478 8.850 -0.372 RESID 12 (G): N 116.896 116.896 107.214 9.682 RESID 12 (G): C 174.994 174.994 174.796 0.198 RESID 12 (G): CA 47.515 47.515 45.940 1.575 RESID 12 (G): H 9.120 9.120 8.600 0.520 RESID 13 (G): N 108.984 108.984 114.140 -5.156 RESID 13 (G): C 174.440 174.440 173.590 0.850 RESID 13 (G): CA 45.383 45.383 45.147 0.236 RESID 13 (G): H 8.816 8.816 8.599 0.217 RESID 14 (H): N 118.737 118.737 118.697 0.040 RESID 14 (H): HA 5.458 5.458 5.413 0.045 RESID 14 (H): C 172.243 172.243 173.354 -1.111 RESID 14 (H): CA 54.905 54.905 55.157 -0.252 RESID 14 (H): CB 32.311 32.311 33.468 -1.157 RESID 14 (H): H 8.084 8.084 7.701 0.383 RESID 15 (V): N 120.204 120.204 125.813 -5.609 RESID 15 (V): HA 4.932 4.932 4.483 0.449 RESID 15 (V): C 172.314 172.314 174.383 -2.069 RESID 15 (V): CA 58.540 58.540 59.736 -1.196 RESID 15 (V): CB 34.285 34.285 33.688 0.597 RESID 15 (V): H 9.369 9.369 9.042 0.327 RESID 16 (T): N 123.685 123.685 126.817 -3.132 RESID 16 (T): HA 5.220 5.220 4.830 0.390 RESID 16 (T): C 174.478 174.478 173.112 1.366 RESID 16 (T): CA 61.481 61.481 62.667 -1.186 RESID 16 (T): CB 70.017 70.017 68.973 1.044 RESID 16 (T): H 8.604 8.604 9.098 -0.494 RESID 17 (L): N 128.958 128.958 129.237 -0.279 RESID 17 (L): HA 5.407 5.407 4.552 0.855 RESID 17 (L): C 174.481 174.481 174.046 0.435 RESID 17 (L): CA 53.999 53.999 53.845 0.154 RESID 17 (L): CB 44.108 44.108 45.062 -0.954 RESID 17 (L): H 9.627 9.627 9.319 0.308 RESID 18 (Q): N 115.227 115.227 120.309 -5.082 RESID 18 (Q): HA 4.465 4.465 5.158 -0.693 RESID 18 (Q): C 174.042 174.042 174.567 -0.525 RESID 18 (Q): CA 53.725 53.725 54.113 -0.388 RESID 18 (Q): CB 31.767 31.767 32.735 -0.968 RESID 18 (Q): H 8.243 8.243 8.527 -0.284 RESID 19 (G): N 107.795 107.795 109.585 -1.790 RESID 19 (G): C 172.005 172.005 172.562 -0.557 RESID 19 (G): CA 44.485 44.485 43.934 0.551 RESID 19 (G): H 9.100 9.100 8.834 0.266 RESID 20 (V): N 120.951 120.951 125.799 -4.848 RESID 20 (V): HA 4.634 4.634 4.149 0.485 RESID 20 (V): C 175.670 175.670 175.133 0.537 RESID 20 (V): CA 61.380 61.380 62.801 -1.421 RESID 20 (V): CB 33.990 33.990 33.632 0.358 RESID 20 (V): H 8.859 8.859 8.512 0.347 RESID 21 (I): N 129.511 129.511 126.794 2.717 RESID 21 (I): HA 4.443 4.443 4.596 -0.153 RESID 21 (I): C 174.567 174.567 175.079 -0.512 RESID 21 (I): CA 59.883 59.883 60.070 -0.187 RESID 21 (I): CB 41.152 41.152 40.402 0.750 RESID 21 (I): H 9.304 9.304 8.829 0.475 RESID 22 (T): N 120.311 120.311 125.061 -4.750 RESID 22 (T): HA 4.479 4.479 4.942 -0.463 RESID 22 (T): C 172.996 172.996 173.660 -0.664 RESID 22 (T): CA 61.647 61.647 62.607 -0.960 RESID 22 (T): CB 70.230 70.230 69.585 0.645 RESID 22 (T): H 8.063 8.063 8.617 -0.554 RESID 23 (A): N 104.959 104.959 129.069 -24.110 RESID 23 (A): HA 5.056 5.056 4.829 0.227 RESID 23 (A): C 177.722 177.722 177.003 0.719 RESID 23 (A): CA 49.963 49.963 50.337 -0.374 RESID 23 (A): CB 22.915 22.915 21.280 1.635 RESID 23 (A): H 9.764 9.764 8.755 1.009 RESID 24 (V): N 113.370 113.370 123.064 -9.694 RESID 24 (V): HA 4.083 4.083 3.963 0.120 RESID 24 (V): C 174.539 174.539 175.642 -1.103 RESID 24 (V): CA 62.339 62.339 64.312 -1.973 RESID 24 (V): CB 31.933 31.933 31.824 0.109 RESID 24 (V): H 8.239 8.239 8.638 -0.399 RESID 25 (R): N 116.002 116.002 118.886 -2.884 RESID 25 (R): HA 4.740 4.740 4.551 0.189 RESID 25 (R): C 172.797 172.797 174.442 -1.645 RESID 25 (R): CA 53.284 53.284 53.622 -0.338 RESID 25 (R): CB 33.542 33.542 32.694 0.848 RESID 25 (R): H 7.308 7.308 7.507 -0.199 RESID 26 (D): N 118.075 118.075 121.640 -3.565 RESID 26 (D): HA 4.665 4.665 4.969 -0.304 RESID 26 (D): C 177.721 177.721 175.952 1.769 RESID 26 (D): CA 53.911 53.911 53.589 0.322 RESID 26 (D): CB 41.143 41.143 41.727 -0.584 RESID 26 (D): H 8.301 8.301 8.296 0.005 RESID 27 (G): N 106.966 106.966 109.412 -2.446 RESID 27 (G): C 170.472 170.472 172.101 -1.629 RESID 27 (G): CA 46.213 46.213 45.311 0.902 RESID 27 (G): H 8.276 8.276 8.957 -0.680 RESID 28 (A): N 122.805 122.805 123.291 -0.486 RESID 28 (A): HA 4.898 4.898 4.932 -0.034 RESID 28 (A): C 176.720 176.720 175.600 1.120 RESID 28 (A): CA 50.756 50.756 50.895 -0.139 RESID 28 (A): CB 21.482 21.482 21.688 -0.206 RESID 28 (A): H 8.065 8.065 8.145 -0.080 RESID 29 (G): N 106.538 106.538 107.113 -0.575 RESID 29 (G): C 172.866 172.866 170.829 2.037 RESID 29 (G): CA 45.538 45.538 43.204 2.334 RESID 29 (G): H 7.654 7.654 8.751 -1.097 RESID 30 (S): N 116.216 116.216 113.129 3.087 RESID 30 (S): HA 5.564 5.564 4.401 1.163 RESID 30 (S): C 172.216 172.216 172.609 -0.393 RESID 30 (S): CA 57.505 57.505 56.601 0.904 RESID 30 (S): CB 66.321 66.321 65.766 0.555 RESID 30 (S): H 9.185 9.185 7.753 1.432 RESID 31 (Y): N 118.467 118.467 116.883 1.584 RESID 31 (Y): HA 6.035 6.035 5.013 1.022 RESID 31 (Y): C 174.138 174.138 173.921 0.217 RESID 31 (Y): CA 55.806 55.806 56.407 -0.601 RESID 31 (Y): CB 43.091 43.091 41.275 1.816 RESID 31 (Y): H 9.215 9.215 8.482 0.733 RESID 32 (K): N 121.086 121.086 120.236 0.850 RESID 32 (K): HA 4.772 4.772 4.900 -0.128 RESID 32 (K): C 173.750 173.750 174.341 -0.591 RESID 32 (K): CA 56.495 56.495 55.183 1.312 RESID 32 (K): CB 35.800 35.800 34.540 1.260 RESID 32 (K): H 8.904 8.904 9.397 -0.493 RESID 33 (L): N 128.296 128.296 127.337 0.959 RESID 33 (L): HA 5.329 5.329 4.909 0.420 RESID 33 (L): C 173.389 173.389 174.286 -0.897 RESID 33 (L): CA 53.547 53.547 53.187 0.360 RESID 33 (L): CB 45.460 45.460 44.026 1.434 RESID 33 (L): H 9.663 9.663 8.681 0.982 RESID 34 (A): N 129.791 129.791 130.869 -1.078 RESID 34 (A): HA 5.419 5.419 4.999 0.420 RESID 34 (A): C 176.313 176.313 175.333 0.980 RESID 34 (A): CA 50.605 50.605 50.172 0.433 RESID 34 (A): CB 21.237 21.237 22.291 -1.054 RESID 34 (A): H 9.044 9.044 9.294 -0.250 RESID 35 (V): N 124.532 124.532 122.942 1.590 RESID 35 (V): HA 4.844 4.844 4.452 0.392 RESID 35 (V): C 173.511 173.511 174.423 -0.912 RESID 35 (V): CA 61.113 61.113 60.638 0.475 RESID 35 (V): CB 35.152 35.152 34.326 0.826 RESID 35 (V): H 9.332 9.332 8.508 0.824 RESID 36 (D): N 127.077 127.077 126.212 0.865 RESID 36 (D): HA 5.560 5.560 5.356 0.204 RESID 36 (D): C 174.146 174.146 175.027 -0.881 RESID 36 (D): CA 53.219 53.219 52.782 0.437 RESID 36 (D): CB 44.387 44.387 43.446 0.941 RESID 36 (D): H 9.169 9.169 9.287 -0.118 RESID 37 (K): N 122.568 122.568 125.934 -3.366 RESID 37 (K): HA 4.673 4.673 5.467 -0.794 RESID 37 (K): C 173.710 173.710 175.074 -1.364 RESID 37 (K): CA 54.410 54.410 54.754 -0.344 RESID 37 (K): CB 34.907 34.907 35.823 -0.916 RESID 37 (K): H 8.665 8.665 8.487 0.178 RESID 38 (A): N 130.221 130.221 124.777 5.444 RESID 38 (A): HA 4.983 4.983 5.281 -0.298 RESID 38 (A): C 176.141 176.141 175.166 0.975 RESID 38 (A): CA 51.093 51.093 51.210 -0.117 RESID 38 (A): CB 21.778 21.778 22.364 -0.586 RESID 38 (A): H 8.798 8.798 8.928 -0.130 RESID 39 (G): N 109.328 109.328 109.144 0.184 RESID 39 (G): C 174.208 174.208 174.150 0.058 RESID 39 (G): CA 44.645 44.645 45.054 -0.409 RESID 39 (G): H 7.851 7.851 8.668 -0.817 RESID 40 (A): N 125.088 125.088 122.446 2.642 RESID 40 (A): HA 4.051 4.051 4.217 -0.166 RESID 40 (A): C 178.917 178.917 178.786 0.131 RESID 40 (A): CA 54.841 54.841 54.018 0.823 RESID 40 (A): CB 18.293 18.293 18.697 -0.404 RESID 40 (A): H 8.766 8.766 8.433 0.333 RESID 41 (A): N 117.569 117.569 120.007 -2.438 RESID 41 (A): HA 4.419 4.419 4.308 0.111 RESID 41 (A): C 177.136 177.136 177.435 -0.299 RESID 41 (A): CA 51.929 51.929 52.060 -0.131 RESID 41 (A): CB 18.774 18.774 19.075 -0.301 RESID 41 (A): H 8.300 8.300 7.974 0.326 RESID 42 (G): N 106.796 106.796 106.747 0.049 RESID 42 (G): C 173.379 173.379 172.458 0.921 RESID 42 (G): CA 44.336 44.336 44.314 0.022 RESID 42 (G): H 7.577 7.577 7.583 -0.006 RESID 43 (T): N 116.541 116.541 112.366 4.175 RESID 43 (T): HA 5.263 5.263 5.354 -0.091 RESID 43 (T): C 174.244 174.244 174.086 0.158 RESID 43 (T): CA 61.137 61.137 60.446 0.691 RESID 43 (T): CB 70.759 70.759 71.543 -0.784 RESID 43 (T): H 8.526 8.526 8.255 0.271 RESID 44 (S): N 120.903 120.903 117.002 3.901 RESID 44 (S): HA 4.759 4.759 4.699 0.060 RESID 44 (S): C 172.241 172.241 173.159 -0.918 RESID 44 (S): CA 57.340 57.340 57.614 -0.274 RESID 44 (S): CB 65.568 65.568 66.369 -0.801 RESID 44 (S): H 8.904 8.904 8.930 -0.026 RESID 45 (R): N 124.546 124.546 124.780 -0.234 RESID 45 (R): HA 5.489 5.489 4.631 0.858 RESID 45 (R): C 175.520 175.520 175.776 -0.256 RESID 45 (R): CA 55.101 55.101 55.184 -0.082 RESID 45 (R): CB 32.760 32.760 30.652 2.107 RESID 45 (R): H 8.579 8.579 8.601 -0.022 RESID 46 (I): N 127.920 127.920 127.162 0.758 RESID 46 (I): HA 4.460 4.460 4.349 0.111 RESID 46 (I): C 174.450 174.450 174.481 -0.031 RESID 46 (I): CA 60.220 60.220 60.334 -0.114 RESID 46 (I): CB 41.290 41.290 40.366 0.924 RESID 46 (I): H 9.344 9.344 8.978 0.366 RESID 47 (K): N 126.061 126.061 127.936 -1.875 RESID 47 (K): HA 5.514 5.514 4.731 0.782 RESID 47 (K): C 175.790 175.790 175.162 0.628 RESID 47 (K): CA 54.870 54.870 56.019 -1.149 RESID 47 (K): CB 35.386 35.386 34.550 0.836 RESID 47 (K): H 8.734 8.734 8.589 0.145 RESID 48 (Q): N 122.633 122.633 126.745 -4.112 RESID 48 (Q): HA 4.669 4.669 4.668 0.001 RESID 48 (Q): C 173.659 173.659 173.860 -0.201 RESID 48 (Q): CA 54.895 54.895 54.965 -0.070 RESID 48 (Q): CB 33.072 33.072 32.434 0.638 RESID 48 (Q): H 9.228 9.228 9.020 0.208 RESID 49 (A): N 125.634 125.634 126.008 -0.374 RESID 49 (A): HA 4.544 4.544 5.012 -0.468 RESID 49 (A): C 175.881 175.881 176.388 -0.507 RESID 49 (A): CA 50.993 50.993 51.039 -0.046 RESID 49 (A): CB 22.620 22.620 21.325 1.295 RESID 49 (A): H 8.557 8.557 8.508 0.049 RESID 50 (G): N 105.483 105.483 107.921 -2.438 RESID 50 (G): C 170.217 170.217 171.695 -1.478 RESID 50 (G): CA 45.670 45.670 46.048 -0.378 RESID 50 (G): H 6.865 6.865 8.237 -1.372 RESID 51 (A): N 122.908 122.908 121.843 1.065 RESID 51 (A): HA 5.265 5.265 4.697 0.568 RESID 51 (A): C 176.793 176.793 175.094 1.699 RESID 51 (A): CA 50.736 50.736 50.955 -0.219 RESID 51 (A): CB 21.840 21.840 21.753 0.087 RESID 51 (A): H 8.522 8.522 8.082 0.440 RESID 52 (F): N 115.156 115.156 119.447 -4.291 RESID 52 (F): HA 5.106 5.106 4.830 0.276 RESID 52 (F): C 172.832 172.832 173.743 -0.911 RESID 52 (F): CA 56.890 56.890 57.028 -0.138 RESID 52 (F): CB 42.428 42.428 42.358 0.070 RESID 52 (F): H 8.191 8.191 8.904 -0.713 RESID 53 (T): N 116.180 116.180 115.723 0.457 RESID 53 (T): HA 4.631 4.631 4.477 0.154 RESID 53 (T): C 172.769 172.769 173.174 -0.405 RESID 53 (T): CA 61.610 61.610 61.071 0.539 RESID 53 (T): CB 70.736 70.736 68.740 1.996 RESID 53 (T): H 8.650 8.650 6.679 1.971 RESID 54 (A): N 127.969 127.969 127.935 0.034 RESID 54 (A): HA 4.748 4.748 4.730 0.018 RESID 54 (A): C 176.369 176.369 174.793 1.576 RESID 54 (A): CA 51.397 51.397 50.769 0.628 RESID 54 (A): CB 22.010 22.010 22.565 -0.555 RESID 54 (A): H 9.353 9.353 8.844 0.509 RESID 55 (I): N 123.326 123.326 120.941 2.385 RESID 55 (I): HA 4.391 4.391 4.382 0.009 RESID 55 (I): C 176.079 176.079 175.490 0.589 RESID 55 (I): CA 59.138 59.138 59.799 -0.661 RESID 55 (I): CB 39.451 39.451 41.216 -1.765 RESID 55 (I): H 7.856 7.856 8.562 -0.706 RESID 56 (A): N 130.280 130.280 127.976 2.304 RESID 56 (A): HA 3.493 3.493 4.356 -0.863 RESID 56 (A): C 177.405 177.405 177.697 -0.292 RESID 56 (A): CA 54.156 54.156 52.288 1.867 RESID 56 (A): CB 18.871 18.871 18.837 0.034 RESID 56 (A): H 9.104 9.104 8.440 0.664 RESID 57 (E): N 113.081 113.081 119.703 -6.622 RESID 57 (E): HA 3.614 3.614 3.795 -0.181 RESID 57 (E): C 174.959 174.959 175.368 -0.409 RESID 57 (E): CA 58.080 58.080 57.523 0.557 RESID 57 (E): CB 27.141 27.141 28.177 -1.036 RESID 57 (E): H 9.007 9.007 8.929 0.078 RESID 58 (Q): N 119.796 119.796 117.475 2.321 RESID 58 (Q): HA 4.519 4.519 4.688 -0.169 RESID 58 (Q): C 175.217 175.217 174.640 0.577 RESID 58 (Q): CA 54.379 54.379 53.663 0.716 RESID 58 (Q): CB 30.102 30.102 32.116 -2.014 RESID 58 (Q): H 8.061 8.061 7.689 0.372 RESID 59 (R): N 124.810 124.810 123.398 1.412 RESID 59 (R): HA 4.286 4.286 4.510 -0.224 RESID 59 (R): C 176.396 176.396 176.042 0.354 RESID 59 (R): CA 56.810 56.810 55.620 1.190 RESID 59 (R): CB 30.906 30.906 30.752 0.154 RESID 59 (R): H 8.486 8.486 8.588 -0.102 RESID 60 (V): N 127.238 127.238 127.445 -0.207 RESID 60 (V): HA 4.319 4.319 4.401 -0.082 RESID 60 (V): C 174.543 174.543 174.956 -0.413 RESID 60 (V): CA 61.227 61.227 61.156 0.071 RESID 60 (V): CB 34.177 34.177 34.258 -0.081 RESID 60 (V): H 9.033 9.033 9.026 0.007 RESID 61 (T): N 120.913 120.913 124.408 -3.495 RESID 61 (T): HA 5.096 5.096 4.590 0.506 RESID 61 (T): C 174.645 174.645 173.413 1.232 RESID 61 (T): CA 60.686 60.686 62.155 -1.469 RESID 61 (T): CB 69.710 69.710 69.533 0.177 RESID 61 (T): H 8.340 8.340 8.599 -0.259 RESID 62 (V): N 117.650 117.650 126.264 -8.614 RESID 62 (V): HA 4.294 4.294 4.115 0.179 RESID 62 (V): C 174.530 174.530 174.937 -0.407 RESID 62 (V): CA 58.641 58.641 60.858 -2.217 RESID 62 (V): CB 34.263 34.263 34.803 -0.540 RESID 62 (V): H 8.658 8.658 9.049 -0.391 RESID 63 (G): N 107.924 107.924 114.037 -6.113 RESID 63 (G): C 172.475 172.475 173.255 -0.780 RESID 63 (G): CA 43.668 43.668 44.889 -1.221 RESID 63 (G): H 7.857 7.857 8.439 -0.582 RESID 64 (N): N 116.073 116.073 120.771 -4.698 RESID 64 (N): HA 4.530 4.530 4.890 -0.360 RESID 64 (N): C 173.307 173.307 175.031 -1.724 RESID 64 (N): CA 55.380 55.380 52.694 2.686 RESID 64 (N): CB 39.159 39.159 38.408 0.751 RESID 64 (N): H 8.933 8.933 8.065 0.868 RESID 65 (V): N 126.612 126.612 122.605 4.007 RESID 65 (V): HA 4.238 4.238 4.552 -0.314 RESID 65 (V): C 173.538 173.538 173.478 0.060 RESID 65 (V): CA 61.970 61.970 59.703 2.267 RESID 65 (V): CB 33.829 33.829 35.114 -1.285 RESID 65 (V): H 8.548 8.548 8.911 -0.363 RESID 66 (V): N 127.886 127.886 125.832 2.054 RESID 66 (V): HA 4.990 4.990 4.580 0.410 RESID 66 (V): C 175.271 175.271 175.743 -0.472 RESID 66 (V): CA 61.360 61.360 60.343 1.016 RESID 66 (V): CB 32.923 32.923 32.765 0.158 RESID 66 (V): H 8.364 8.364 8.289 0.075 RESID 67 (L): N 126.454 126.454 128.284 -1.830 RESID 67 (L): HA 4.955 4.955 4.760 0.195 RESID 67 (L): C 176.547 176.547 175.958 0.589 RESID 67 (L): CA 52.492 52.492 52.178 0.314 RESID 67 (L): CB 46.685 46.685 43.114 3.571 RESID 67 (L): H 9.050 9.050 9.174 -0.124 RESID 68 (D): N 119.799 119.799 119.382 0.417 RESID 68 (D): HA 4.609 4.609 4.395 0.214 RESID 68 (D): C 176.247 176.247 175.752 0.495 RESID 68 (D): CA 55.492 55.492 53.438 2.054 RESID 68 (D): CB 40.566 40.566 40.862 -0.296 RESID 68 (D): H 8.722 8.722 8.630 0.092 RESID 69 (Y): N 123.398 123.398 125.973 -2.575 RESID 69 (Y): HA 4.651 4.651 4.554 0.097 RESID 69 (Y): C 174.253 174.253 173.937 0.316 RESID 69 (Y): CA 57.767 57.767 58.578 -0.811 RESID 69 (Y): CB 40.067 40.067 39.049 1.018 RESID 69 (Y): H 8.603 8.603 8.081 0.522 RESID 70 (S): N 121.308 121.308 122.037 -0.729 RESID 70 (S): HA 4.059 4.059 4.115 -0.056 RESID 70 (S): C 174.851 174.851 174.036 0.815 RESID 70 (S): CA 56.341 56.341 56.566 -0.225 RESID 70 (S): CB 64.634 64.634 65.544 -0.910 RESID 70 (S): H 6.749 6.749 8.296 -1.547 RESID 71 (S): N 122.764 122.764 118.248 4.516 RESID 71 (S): HA 4.221 4.221 4.258 -0.037 RESID 71 (S): C 174.098 174.098 174.595 -0.497 RESID 71 (S): CA 60.326 60.326 59.716 0.610 RESID 71 (S): CB 62.814 62.814 63.175 -0.361 RESID 71 (S): H 8.907 8.907 8.168 0.739 RESID 72 (A): N 122.199 122.199 120.779 1.420 RESID 72 (A): HA 4.320 4.320 4.340 -0.020 RESID 72 (A): C 177.749 177.749 176.594 1.155 RESID 72 (A): CA 52.283 52.283 51.499 0.784 RESID 72 (A): CB 18.950 18.950 19.190 -0.240 RESID 72 (A): H 7.869 7.869 7.634 0.235 RESID 73 (N): N 116.297 116.297 118.069 -1.772 RESID 73 (N): HA 5.076 5.076 4.542 0.534 RESID 73 (N): C 173.794 173.794 174.505 -0.711 RESID 73 (N): CA 51.612 51.612 52.464 -0.852 RESID 73 (N): CB 40.647 40.647 39.859 0.788 RESID 73 (N): H 7.265 7.265 7.555 -0.290 RESID 74 (R): N 118.937 118.937 123.068 -4.131 RESID 74 (R): HA 4.684 4.684 4.460 0.224 RESID 74 (R): C 174.943 174.943 174.157 0.786 RESID 74 (R): CA 54.523 54.523 54.169 0.354 RESID 74 (R): CB 32.331 32.331 29.550 2.780 RESID 74 (R): H 8.529 8.529 8.231 0.298 RESID 75 (Y): N 122.282 122.282 124.363 -2.081 RESID 75 (Y): HA 5.159 5.159 5.098 0.061 RESID 75 (Y): C 173.593 173.593 174.234 -0.641 RESID 75 (Y): CA 57.080 57.080 56.917 0.163 RESID 75 (Y): CB 41.202 41.202 40.916 0.286 RESID 75 (Y): H 8.691 8.691 8.271 0.420 RESID 76 (A): N 122.606 122.606 124.696 -2.090 RESID 76 (A): HA 4.788 4.788 4.882 -0.094 RESID 76 (A): C 175.765 175.765 174.838 0.927 RESID 76 (A): CA 50.543 50.543 49.947 0.596 RESID 76 (A): CB 23.070 23.070 22.967 0.103 RESID 76 (A): H 8.688 8.688 9.347 -0.659 RESID 77 (A): N 119.325 119.325 120.736 -1.411 RESID 77 (A): HA 5.488 5.488 5.325 0.163 RESID 77 (A): C 174.473 174.473 175.396 -0.923 RESID 77 (A): CA 51.813 51.813 51.133 0.680 RESID 77 (A): CB 24.137 24.137 22.911 1.226 RESID 77 (A): H 8.584 8.584 8.215 0.369 RESID 78 (R): N 122.822 122.822 118.983 3.839 RESID 78 (R): HA 4.938 4.938 5.501 -0.563 RESID 78 (R): C 173.170 173.170 173.956 -0.786 RESID 78 (R): CA 54.890 54.890 55.504 -0.614 RESID 78 (R): CB 34.467 34.467 32.529 1.938 RESID 78 (R): H 8.807 8.807 9.233 -0.426 RESID 79 (L): N 130.548 130.548 127.130 3.418 RESID 79 (L): HA 5.440 5.440 5.292 0.148 RESID 79 (L): C 173.434 173.434 174.819 -1.385 RESID 79 (L): CA 53.186 53.186 53.407 -0.221 RESID 79 (L): CB 45.369 45.369 45.542 -0.173 RESID 79 (L): H 9.055 9.055 9.088 -0.033 RESID 80 (D): N 125.928 125.928 128.679 -2.751 RESID 80 (D): HA 5.480 5.480 5.448 0.032 RESID 80 (D): C 175.805 175.805 175.675 0.130 RESID 80 (D): CA 53.794 53.794 54.078 -0.284 RESID 80 (D): CB 44.119 44.119 42.049 2.070 RESID 80 (D): H 9.251 9.251 9.164 0.087 RESID 81 (V): N 123.295 123.295 125.677 -2.382 RESID 81 (V): HA 4.843 4.843 4.477 0.366 RESID 81 (V): C 174.136 174.136 174.712 -0.576 RESID 81 (V): CA 61.438 61.438 61.998 -0.560 RESID 81 (V): CB 35.299 35.299 31.930 3.369 RESID 81 (V): H 8.947 8.947 8.678 0.269 RESID 82 (S): N 122.698 122.698 123.811 -1.113 RESID 82 (S): HA 5.380 5.380 5.311 0.069 RESID 82 (S): C 173.016 173.016 173.432 -0.416 RESID 82 (S): CA 57.195 57.195 56.433 0.762 RESID 82 (S): CB 64.477 64.477 64.265 0.212 RESID 82 (S): H 9.026 9.026 8.717 0.309 RESID 83 (F): N 127.305 127.305 128.400 -1.095 RESID 83 (F): HA 4.781 4.781 4.993 -0.212 RESID 83 (F): C 174.741 174.741 175.635 -0.894 RESID 83 (F): CA 57.376 57.376 56.851 0.525 RESID 83 (F): CB 42.094 42.094 41.010 1.084 RESID 83 (F): H 9.012 9.012 8.828 0.184 RESID 84 (G): N 117.337 117.337 116.698 0.639 RESID 84 (G): C 175.295 175.295 175.169 0.126 RESID 84 (G): CA 47.086 47.086 46.625 0.461 RESID 84 (G): H 8.784 8.784 8.584 0.200 RESID 85 (S): N 120.553 120.553 119.343 1.210 RESID 85 (S): HA 4.383 4.383 4.482 -0.099 RESID 85 (S): C 173.796 173.796 174.735 -0.939 RESID 85 (S): CA 59.095 59.095 58.453 0.642 RESID 85 (S): CB 63.360 63.360 64.127 -0.767 RESID 85 (S): H 8.687 8.687 8.324 0.363 RESID 86 (V): N 121.297 121.297 123.709 -2.412 RESID 86 (V): HA 4.504 4.504 4.283 0.221 RESID 86 (V): C 174.888 174.888 173.911 0.977 RESID 86 (V): CA 61.610 61.610 61.522 0.089 RESID 86 (V): CB 34.210 34.210 32.809 1.401 RESID 86 (V): H 7.963 7.963 7.592 0.371 RESID 87 (T): N 119.631 119.631 124.347 -4.716 RESID 87 (T): HA 5.551 5.551 5.479 0.072 RESID 87 (T): C 174.271 174.271 173.461 0.810 RESID 87 (T): CA 60.550 60.550 61.210 -0.660 RESID 87 (T): CB 71.350 71.350 70.112 1.238 RESID 87 (T): H 8.302 8.302 8.413 -0.111 RESID 88 (I): N 118.811 118.811 122.191 -3.380 RESID 88 (I): HA 4.858 4.858 4.749 0.109 RESID 88 (I): C 174.300 174.300 173.222 1.078 RESID 88 (I): CA 59.380 59.380 58.734 0.646 RESID 88 (I): CB 43.170 43.170 41.917 1.253 RESID 88 (I): H 8.986 8.986 8.863 0.123 RESID 89 (Q): N 120.806 120.806 117.586 3.220 RESID 89 (Q): HA 5.814 5.814 5.511 0.303 RESID 89 (Q): C 175.021 175.021 174.337 0.684 RESID 89 (Q): CA 54.171 54.171 54.309 -0.137 RESID 89 (Q): CB 34.262 34.262 32.661 1.601 RESID 89 (Q): H 8.481 8.481 8.166 0.315 RESID 90 (C): N 118.531 118.531 121.159 -2.628 RESID 90 (C): HA 5.010 5.010 4.918 0.092 RESID 90 (C): C 172.402 172.402 172.811 -0.409 RESID 90 (C): CA 54.874 54.874 58.037 -3.163 RESID 90 (C): CB 50.267 50.267 31.409 18.858 RESID 90 (C): H 9.151 9.151 8.878 0.273 RESID 91 (N): N 116.449 116.449 118.192 -1.743 RESID 91 (N): HA 5.615 5.615 5.477 0.138 RESID 91 (N): C 174.994 174.994 173.945 1.049 RESID 91 (N): CA 52.484 52.484 52.131 0.353 RESID 91 (N): CB 43.331 43.331 40.677 2.654 RESID 91 (N): H 8.791 8.791 8.499 0.292 RESID 92 (L): N 123.391 123.391 122.012 1.379 RESID 92 (L): HA 4.286 4.286 4.415 -0.129 RESID 92 (L): C 176.188 176.188 176.438 -0.250 RESID 92 (L): CA 54.863 54.863 54.825 0.038 RESID 92 (L): CB 45.064 45.064 43.157 1.907 RESID 92 (L): H 8.597 8.597 8.692 -0.095 RESID 93 (D): N 129.020 129.020 128.191 0.829 RESID 93 (D): HA 5.160 5.160 4.931 0.229 RESID 93 (D): C 175.761 175.761 175.497 0.264 RESID 93 (D): CA 50.948 50.948 52.460 -1.512 RESID 93 (D): CB 41.136 41.136 41.389 -0.253 RESID 93 (D): H 9.146 9.146 8.627 0.519 RESID 94 (P): HA 4.304 4.304 4.593 -0.289 RESID 94 (P): C 178.637 178.637 178.211 0.426 RESID 94 (P): CA 64.830 64.830 64.701 0.129 RESID 94 (P): CB 32.579 32.579 32.138 0.441 RESID 95 (E): N 116.747 116.747 116.616 0.131 RESID 95 (E): HA 4.223 4.223 4.243 -0.020 RESID 95 (E): C 177.994 177.994 176.959 1.035 RESID 95 (E): CA 57.773 57.773 57.428 0.345 RESID 95 (E): CB 29.084 29.084 28.357 0.727 RESID 95 (E): H 8.358 8.358 8.835 -0.477 RESID 96 (T): N 109.182 109.182 108.444 0.738 RESID 96 (T): HA 4.169 4.169 4.456 -0.287 RESID 96 (T): C 175.238 175.238 175.699 -0.461 RESID 96 (T): CA 63.038 63.038 62.488 0.550 RESID 96 (T): CB 69.640 69.640 69.746 -0.106 RESID 96 (T): H 7.951 7.951 8.056 -0.105 RESID 97 (V): N 121.118 121.118 121.602 -0.484 RESID 97 (V): HA 3.770 3.770 3.848 -0.078 RESID 97 (V): C 174.851 174.851 176.630 -1.779 RESID 97 (V): CA 63.272 63.272 64.704 -1.432 RESID 97 (V): CB 30.627 30.627 31.592 -0.965 RESID 97 (V): H 7.175 7.175 7.377 -0.202 RESID 98 (K): N 123.245 123.245 120.963 2.282 RESID 98 (K): HA 4.385 4.385 4.359 0.026 RESID 98 (K): C 175.612 175.612 175.893 -0.281 RESID 98 (K): CA 55.812 55.812 55.692 0.120 RESID 98 (K): CB 33.804 33.804 30.282 3.522 RESID 98 (K): H 7.712 7.712 8.087 -0.375 RESID 99 (L): N 122.457 122.457 120.034 2.423 RESID 99 (L): HA 4.123 4.123 3.963 0.160 RESID 99 (L): C 177.160 177.160 176.363 0.797 RESID 99 (L): CA 55.309 55.309 54.867 0.442 RESID 99 (L): CB 42.319 42.319 40.729 1.590 RESID 99 (L): H 8.110 8.110 8.445 -0.335 RESID 100 (E): N 120.800 120.800 123.852 -3.052 RESID 100 (E): HA 4.151 4.151 3.976 0.175 RESID 100 (E): C 176.070 176.070 176.724 -0.654 RESID 100 (E): CA 56.740 56.740 57.004 -0.264 RESID 100 (E): CB 30.060 30.060 30.098 -0.038 RESID 100 (E): H 8.340 8.340 8.350 -0.010 N HA C CA CB H RESID 3 (Q): 0.858 -0.067 ----- 1.436 0.180 -1.018 RESID 4 (C): 1.429 0.386 -1.677 -3.120 13.710 0.204 RESID 5 (E): -1.952 -0.169 0.254 -0.569 -0.048 -0.637 RESID 6 (V): 4.851 0.053 -0.136 1.449 -1.409 0.418 RESID 7 (E): 1.463 -0.181 -0.699 0.085 -0.939 0.436 RESID 8 (A): -0.157 0.603 0.567 -1.277 0.988 -0.086 RESID 9 (A): -2.859 -0.003 0.772 0.435 1.013 -0.604 RESID 10 (V): 0.668 0.391 -0.051 -0.888 0.220 0.341 RESID 11 (S): -2.764 -0.197 0.792 1.295 -1.117 -0.372 RESID 12 (G): 9.682 ----- 0.198 1.575 ----- 0.520 RESID 13 (G): -5.156 ----- 0.850 0.236 ----- 0.217 RESID 14 (H): 0.040 0.045 -1.111 -0.252 -1.157 0.383 RESID 15 (V): -5.609 0.449 -2.069 -1.196 0.597 0.327 RESID 16 (T): -3.132 0.390 1.366 -1.186 1.044 -0.494 RESID 17 (L): -0.279 0.855 0.435 0.154 -0.954 0.308 RESID 18 (Q): -5.082 -0.693 -0.525 -0.388 -0.968 -0.284 RESID 19 (G): -1.790 ----- -0.557 0.551 ----- 0.266 RESID 20 (V): -4.848 0.485 0.537 -1.421 0.358 0.347 RESID 21 (I): 2.717 -0.153 -0.512 -0.187 0.750 0.475 RESID 22 (T): -4.750 -0.463 -0.664 -0.960 0.645 -0.554 RESID 23 (A): -24.110 0.227 0.719 -0.374 1.635 1.009 RESID 24 (V): -9.694 0.120 -1.103 -1.973 0.109 -0.399 RESID 25 (R): -2.884 0.189 -1.645 -0.338 0.848 -0.199 RESID 26 (D): -3.565 -0.304 1.769 0.322 -0.584 0.005 RESID 27 (G): -2.446 ----- -1.629 0.902 ----- -0.680 RESID 28 (A): -0.486 -0.034 1.120 -0.139 -0.206 -0.080 RESID 29 (G): -0.575 ----- 2.037 2.334 ----- -1.097 RESID 30 (S): 3.087 1.163 -0.393 0.904 0.555 1.432 RESID 31 (Y): 1.584 1.022 0.217 -0.601 1.816 0.733 RESID 32 (K): 0.850 -0.128 -0.591 1.312 1.260 -0.493 RESID 33 (L): 0.959 0.420 -0.897 0.360 1.434 0.982 RESID 34 (A): -1.078 0.420 0.980 0.433 -1.054 -0.250 RESID 35 (V): 1.590 0.392 -0.912 0.475 0.826 0.824 RESID 36 (D): 0.865 0.204 -0.881 0.437 0.941 -0.118 RESID 37 (K): -3.366 -0.794 -1.364 -0.344 -0.916 0.178 RESID 38 (A): 5.444 -0.298 0.975 -0.117 -0.586 -0.130 RESID 39 (G): 0.184 ----- 0.058 -0.409 ----- -0.817 RESID 40 (A): 2.642 -0.166 0.131 0.823 -0.404 0.333 RESID 41 (A): -2.438 0.111 -0.299 -0.131 -0.301 0.326 RESID 42 (G): 0.049 ----- 0.921 0.022 ----- -0.006 RESID 43 (T): 4.175 -0.091 0.158 0.691 -0.784 0.271 RESID 44 (S): 3.901 0.060 -0.918 -0.274 -0.801 -0.026 RESID 45 (R): -0.234 0.858 -0.256 -0.082 2.107 -0.022 RESID 46 (I): 0.758 0.111 -0.031 -0.114 0.924 0.366 RESID 47 (K): -1.875 0.782 0.628 -1.149 0.836 0.145 RESID 48 (Q): -4.112 0.001 -0.201 -0.070 0.638 0.208 RESID 49 (A): -0.374 -0.468 -0.507 -0.046 1.295 0.049 RESID 50 (G): -2.438 ----- -1.478 -0.378 ----- -1.372 RESID 51 (A): 1.065 0.568 1.699 -0.219 0.087 0.440 RESID 52 (F): -4.291 0.276 -0.911 -0.138 0.070 -0.713 RESID 53 (T): 0.457 0.154 -0.405 0.539 1.996 1.971 RESID 54 (A): 0.034 0.018 1.576 0.628 -0.555 0.509 RESID 55 (I): 2.385 0.009 0.589 -0.661 -1.765 -0.706 RESID 56 (A): 2.304 -0.863 -0.292 1.867 0.034 0.664 RESID 57 (E): -6.622 -0.181 -0.409 0.557 -1.036 0.078 RESID 58 (Q): 2.321 -0.169 0.577 0.716 -2.014 0.372 RESID 59 (R): 1.412 -0.224 0.354 1.190 0.154 -0.102 RESID 60 (V): -0.207 -0.082 -0.413 0.071 -0.081 0.007 RESID 61 (T): -3.495 0.506 1.232 -1.469 0.177 -0.259 RESID 62 (V): -8.614 0.179 -0.407 -2.217 -0.540 -0.391 RESID 63 (G): -6.113 ----- -0.780 -1.221 ----- -0.582 RESID 64 (N): -4.698 -0.360 -1.724 2.686 0.751 0.868 RESID 65 (V): 4.007 -0.314 0.060 2.267 -1.285 -0.363 RESID 66 (V): 2.054 0.410 -0.472 1.016 0.158 0.075 RESID 67 (L): -1.830 0.195 0.589 0.314 3.571 -0.124 RESID 68 (D): 0.417 0.214 0.495 2.054 -0.296 0.092 RESID 69 (Y): -2.575 0.097 0.316 -0.811 1.018 0.522 RESID 70 (S): -0.729 -0.056 0.815 -0.225 -0.910 -1.547 RESID 71 (S): 4.516 -0.037 -0.497 0.610 -0.361 0.739 RESID 72 (A): 1.420 -0.020 1.155 0.784 -0.240 0.235 RESID 73 (N): -1.772 0.534 -0.711 -0.852 0.788 -0.290 RESID 74 (R): -4.131 0.224 0.786 0.354 2.780 0.298 RESID 75 (Y): -2.081 0.061 -0.641 0.163 0.286 0.420 RESID 76 (A): -2.090 -0.094 0.927 0.596 0.103 -0.659 RESID 77 (A): -1.411 0.163 -0.923 0.680 1.226 0.369 RESID 78 (R): 3.839 -0.563 -0.786 -0.614 1.938 -0.426 RESID 79 (L): 3.418 0.148 -1.385 -0.221 -0.173 -0.033 RESID 80 (D): -2.751 0.032 0.130 -0.284 2.070 0.087 RESID 81 (V): -2.382 0.366 -0.576 -0.560 3.369 0.269 RESID 82 (S): -1.113 0.069 -0.416 0.762 0.212 0.309 RESID 83 (F): -1.095 -0.212 -0.894 0.525 1.084 0.184 RESID 84 (G): 0.639 ----- 0.126 0.461 ----- 0.200 RESID 85 (S): 1.210 -0.099 -0.939 0.642 -0.767 0.363 RESID 86 (V): -2.412 0.221 0.977 0.089 1.401 0.371 RESID 87 (T): -4.716 0.072 0.810 -0.660 1.238 -0.111 RESID 88 (I): -3.380 0.109 1.078 0.646 1.253 0.123 RESID 89 (Q): 3.220 0.303 0.684 -0.137 1.601 0.315 RESID 90 (C): -2.628 0.092 -0.409 -3.163 18.858 0.273 RESID 91 (N): -1.743 0.138 1.049 0.353 2.654 0.292 RESID 92 (L): 1.379 -0.129 -0.250 0.038 1.907 -0.095 RESID 93 (D): 0.829 0.229 0.264 -1.512 -0.253 0.519 RESID 94 (P): ----- -0.289 0.426 0.129 0.441 ----- RESID 95 (E): 0.131 -0.020 1.035 0.345 0.727 -0.477 RESID 96 (T): 0.738 -0.287 -0.461 0.550 -0.106 -0.105 RESID 97 (V): -0.484 -0.078 -1.779 -1.432 -0.965 -0.202 RESID 98 (K): 2.282 0.026 -0.281 0.120 3.522 -0.375 RESID 99 (L): 2.423 0.160 0.797 0.442 1.590 -0.335 RESID 100 (E): -3.052 0.175 -0.654 -0.264 -0.038 -0.010 DATA CS_STAT_INFO N RMS: 4.010 ppm Count: 98 Average Difference: 0.829 +/- 3.943 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 109 Average Difference: -0.121 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 98 Average Difference: 0.080 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 99 Average Difference: -0.028 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 2.758 ppm Count: 89 Average Difference: -0.775 +/- 2.662 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 98 Average Difference: -0.048 +/- 0.537 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 121.299 1.781 RESID 2 (V): HA 4.678 4.678 4.229 0.449 RESID 2 (V): C 171.871 171.871 175.156 -3.285 RESID 2 (V): CA 59.500 59.500 60.717 -1.217 RESID 2 (V): CB 34.185 34.185 32.430 1.755 RESID 2 (V): H 8.041 8.041 8.598 -0.557 RESID 3 (Q): N 123.080 123.080 120.958 2.122 RESID 3 (Q): HA 4.660 4.660 4.736 -0.076 RESID 3 (Q): CA 54.109 54.109 53.548 0.561 RESID 3 (Q): CB 33.338 33.338 33.201 0.137 RESID 3 (Q): H 8.126 8.126 8.951 -0.825 RESID 4 (C): N 115.260 115.260 116.111 -0.851 RESID 4 (C): HA 5.676 5.676 5.022 0.654 RESID 4 (C): C 171.720 171.720 173.453 -1.733 RESID 4 (C): CA 53.402 53.402 57.262 -3.860 RESID 4 (C): CB 45.525 45.525 30.745 14.780 RESID 4 (C): H 8.909 8.909 8.492 0.417 RESID 5 (E): N 117.764 117.764 120.393 -2.629 RESID 5 (E): HA 4.479 4.479 4.755 -0.276 RESID 5 (E): C 174.088 174.088 174.169 -0.081 RESID 5 (E): CA 54.838 54.838 54.766 0.073 RESID 5 (E): CB 34.155 34.155 34.098 0.057 RESID 5 (E): H 8.580 8.580 8.569 0.011 RESID 6 (V): N 120.471 120.471 115.591 4.880 RESID 6 (V): HA 4.427 4.427 4.257 0.170 RESID 6 (V): C 174.211 174.211 174.087 0.124 RESID 6 (V): CA 61.540 61.540 61.023 0.517 RESID 6 (V): CB 32.618 32.618 33.119 -0.501 RESID 6 (V): H 8.588 8.588 8.160 0.428 RESID 7 (E): N 125.816 125.816 126.099 -0.283 RESID 7 (E): HA 4.548 4.548 4.688 -0.140 RESID 7 (E): C 174.194 174.194 174.785 -0.591 RESID 7 (E): CA 54.524 54.524 53.863 0.661 RESID 7 (E): CB 33.291 33.291 33.398 -0.106 RESID 7 (E): H 8.820 8.820 8.903 -0.083 RESID 8 (A): N 122.882 122.882 122.887 -0.005 RESID 8 (A): HA 5.238 5.238 4.782 0.456 RESID 8 (A): C 175.557 175.557 175.291 0.266 RESID 8 (A): CA 49.950 49.950 51.036 -1.086 RESID 8 (A): CB 22.730 22.730 21.593 1.137 RESID 8 (A): H 8.410 8.410 8.382 0.028 RESID 9 (A): N 124.110 124.110 127.458 -3.348 RESID 9 (A): HA 4.691 4.691 4.780 -0.089 RESID 9 (A): C 176.300 176.300 175.716 0.584 RESID 9 (A): CA 50.825 50.825 50.578 0.247 RESID 9 (A): CB 21.240 21.240 20.603 0.637 RESID 9 (A): H 8.407 8.407 9.084 -0.677 RESID 10 (V): N 126.780 126.780 125.478 1.302 RESID 10 (V): HA 4.379 4.379 4.337 0.042 RESID 10 (V): C 175.717 175.717 175.481 0.236 RESID 10 (V): CA 61.580 61.580 62.198 -0.618 RESID 10 (V): CB 32.209 32.209 30.662 1.547 RESID 10 (V): H 8.860 8.860 8.389 0.471 RESID 11 (S): N 120.868 120.868 122.809 -1.941 RESID 11 (S): HA 4.448 4.448 4.637 -0.189 RESID 11 (S): C 175.498 175.498 174.415 1.083 RESID 11 (S): CA 57.590 57.590 57.152 0.438 RESID 11 (S): CB 64.000 64.000 64.591 -0.591 RESID 11 (S): H 8.478 8.478 8.821 -0.343 RESID 12 (G): N 116.896 116.896 116.763 0.133 RESID 12 (G): C 174.994 174.994 174.822 0.172 RESID 12 (G): CA 47.515 47.515 45.172 2.343 RESID 12 (G): H 9.120 9.120 8.888 0.232 RESID 13 (G): N 108.984 108.984 104.788 4.196 RESID 13 (G): C 174.440 174.440 173.793 0.647 RESID 13 (G): CA 45.383 45.383 44.977 0.406 RESID 13 (G): H 8.816 8.816 8.450 0.366 RESID 14 (H): N 118.737 118.737 118.939 -0.202 RESID 14 (H): HA 5.458 5.458 5.143 0.315 RESID 14 (H): C 172.243 172.243 173.236 -0.993 RESID 14 (H): CA 54.905 54.905 55.032 -0.128 RESID 14 (H): CB 32.311 32.311 33.585 -1.274 RESID 14 (H): H 8.084 8.084 7.717 0.367 RESID 15 (V): N 120.204 120.204 120.429 -0.225 RESID 15 (V): HA 4.932 4.932 4.675 0.257 RESID 15 (V): C 172.314 172.314 174.108 -1.794 RESID 15 (V): CA 58.540 58.540 60.762 -2.222 RESID 15 (V): CB 34.285 34.285 35.088 -0.803 RESID 15 (V): H 9.369 9.369 9.285 0.084 RESID 16 (T): N 123.685 123.685 126.712 -3.027 RESID 16 (T): HA 5.220 5.220 4.775 0.445 RESID 16 (T): C 174.478 174.478 172.863 1.615 RESID 16 (T): CA 61.481 61.481 62.618 -1.137 RESID 16 (T): CB 70.017 70.017 69.306 0.711 RESID 16 (T): H 8.604 8.604 9.170 -0.566 RESID 17 (L): N 128.958 128.958 129.547 -0.589 RESID 17 (L): HA 5.407 5.407 4.568 0.839 RESID 17 (L): C 174.481 174.481 174.066 0.415 RESID 17 (L): CA 53.999 53.999 53.853 0.146 RESID 17 (L): CB 44.108 44.108 44.920 -0.812 RESID 17 (L): H 9.627 9.627 9.245 0.382 RESID 18 (Q): N 115.227 115.227 121.477 -6.250 RESID 18 (Q): HA 4.465 4.465 5.345 -0.880 RESID 18 (Q): C 174.042 174.042 174.766 -0.724 RESID 18 (Q): CA 53.725 53.725 53.726 -0.001 RESID 18 (Q): CB 31.767 31.767 32.037 -0.270 RESID 18 (Q): H 8.243 8.243 8.336 -0.093 RESID 19 (G): N 107.795 107.795 107.671 0.124 RESID 19 (G): C 172.005 172.005 172.654 -0.649 RESID 19 (G): CA 44.485 44.485 43.993 0.492 RESID 19 (G): H 9.100 9.100 8.912 0.188 RESID 20 (V): N 120.951 120.951 127.420 -6.469 RESID 20 (V): HA 4.634 4.634 4.181 0.453 RESID 20 (V): C 175.670 175.670 174.948 0.722 RESID 20 (V): CA 61.380 61.380 62.310 -0.930 RESID 20 (V): CB 33.990 33.990 32.023 1.967 RESID 20 (V): H 8.859 8.859 9.419 -0.560 RESID 21 (I): N 129.511 129.511 130.506 -0.995 RESID 21 (I): HA 4.443 4.443 4.439 0.004 RESID 21 (I): C 174.567 174.567 175.693 -1.126 RESID 21 (I): CA 59.883 59.883 60.414 -0.531 RESID 21 (I): CB 41.152 41.152 38.698 2.454 RESID 21 (I): H 9.304 9.304 9.244 0.060 RESID 22 (T): N 120.311 120.311 125.599 -5.288 RESID 22 (T): HA 4.479 4.479 4.874 -0.395 RESID 22 (T): C 172.996 172.996 173.422 -0.426 RESID 22 (T): CA 61.647 61.647 62.667 -1.020 RESID 22 (T): CB 70.230 70.230 69.539 0.691 RESID 22 (T): H 8.063 8.063 8.551 -0.488 RESID 23 (A): N 104.959 104.959 129.276 -24.317 RESID 23 (A): HA 5.056 5.056 4.846 0.210 RESID 23 (A): C 177.722 177.722 177.118 0.604 RESID 23 (A): CA 49.963 49.963 50.137 -0.174 RESID 23 (A): CB 22.915 22.915 21.177 1.738 RESID 23 (A): H 9.764 9.764 8.669 1.095 RESID 24 (V): N 113.370 113.370 122.370 -9.000 RESID 24 (V): HA 4.083 4.083 3.954 0.129 RESID 24 (V): C 174.539 174.539 175.127 -0.588 RESID 24 (V): CA 62.339 62.339 64.039 -1.700 RESID 24 (V): CB 31.933 31.933 31.851 0.083 RESID 24 (V): H 8.239 8.239 8.256 -0.017 RESID 25 (R): N 116.002 116.002 118.042 -2.040 RESID 25 (R): HA 4.740 4.740 4.596 0.144 RESID 25 (R): C 172.797 172.797 174.732 -1.935 RESID 25 (R): CA 53.284 53.284 53.908 -0.624 RESID 25 (R): CB 33.542 33.542 32.963 0.579 RESID 25 (R): H 7.308 7.308 7.805 -0.497 RESID 26 (D): N 118.075 118.075 122.188 -4.113 RESID 26 (D): HA 4.665 4.665 5.187 -0.522 RESID 26 (D): C 177.721 177.721 176.632 1.089 RESID 26 (D): CA 53.911 53.911 53.816 0.095 RESID 26 (D): CB 41.143 41.143 41.480 -0.337 RESID 26 (D): H 8.301 8.301 8.272 0.029 RESID 27 (G): N 106.966 106.966 109.469 -2.503 RESID 27 (G): C 170.472 170.472 172.248 -1.776 RESID 27 (G): CA 46.213 46.213 44.838 1.375 RESID 27 (G): H 8.276 8.276 8.339 -0.063 RESID 28 (A): N 122.805 122.805 123.575 -0.770 RESID 28 (A): HA 4.898 4.898 5.060 -0.162 RESID 28 (A): C 176.720 176.720 175.434 1.286 RESID 28 (A): CA 50.756 50.756 50.627 0.129 RESID 28 (A): CB 21.482 21.482 21.923 -0.441 RESID 28 (A): H 8.065 8.065 8.154 -0.089 RESID 29 (G): N 106.538 106.538 105.309 1.229 RESID 29 (G): C 172.866 172.866 170.647 2.219 RESID 29 (G): CA 45.538 45.538 44.027 1.511 RESID 29 (G): H 7.654 7.654 8.628 -0.974 RESID 30 (S): N 116.216 116.216 113.802 2.414 RESID 30 (S): HA 5.564 5.564 4.752 0.812 RESID 30 (S): C 172.216 172.216 172.727 -0.511 RESID 30 (S): CA 57.505 57.505 56.398 1.107 RESID 30 (S): CB 66.321 66.321 65.573 0.748 RESID 30 (S): H 9.185 9.185 7.798 1.387 RESID 31 (Y): N 118.467 118.467 117.138 1.329 RESID 31 (Y): HA 6.035 6.035 5.138 0.897 RESID 31 (Y): C 174.138 174.138 173.854 0.284 RESID 31 (Y): CA 55.806 55.806 56.395 -0.589 RESID 31 (Y): CB 43.091 43.091 41.543 1.548 RESID 31 (Y): H 9.215 9.215 8.821 0.394 RESID 32 (K): N 121.086 121.086 120.121 0.965 RESID 32 (K): HA 4.772 4.772 4.838 -0.066 RESID 32 (K): C 173.750 173.750 174.082 -0.332 RESID 32 (K): CA 56.495 56.495 55.003 1.492 RESID 32 (K): CB 35.800 35.800 34.494 1.306 RESID 32 (K): H 8.904 8.904 9.264 -0.359 RESID 33 (L): N 128.296 128.296 127.630 0.666 RESID 33 (L): HA 5.329 5.329 5.018 0.311 RESID 33 (L): C 173.389 173.389 174.875 -1.486 RESID 33 (L): CA 53.547 53.547 53.581 -0.034 RESID 33 (L): CB 45.460 45.460 43.918 1.542 RESID 33 (L): H 9.663 9.663 9.062 0.601 RESID 34 (A): N 129.791 129.791 130.421 -0.630 RESID 34 (A): HA 5.419 5.419 4.795 0.624 RESID 34 (A): C 176.313 176.313 174.972 1.341 RESID 34 (A): CA 50.605 50.605 50.519 0.086 RESID 34 (A): CB 21.237 21.237 22.516 -1.279 RESID 34 (A): H 9.044 9.044 9.349 -0.305 RESID 35 (V): N 124.532 124.532 123.721 0.811 RESID 35 (V): HA 4.844 4.844 4.399 0.445 RESID 35 (V): C 173.511 173.511 174.362 -0.851 RESID 35 (V): CA 61.113 61.113 61.768 -0.655 RESID 35 (V): CB 35.152 35.152 34.594 0.558 RESID 35 (V): H 9.332 9.332 8.196 1.136 RESID 36 (D): N 127.077 127.077 126.296 0.781 RESID 36 (D): HA 5.560 5.560 5.326 0.234 RESID 36 (D): C 174.146 174.146 175.002 -0.856 RESID 36 (D): CA 53.219 53.219 52.683 0.536 RESID 36 (D): CB 44.387 44.387 43.427 0.960 RESID 36 (D): H 9.169 9.169 9.277 -0.108 RESID 37 (K): N 122.568 122.568 125.452 -2.884 RESID 37 (K): HA 4.673 4.673 5.450 -0.777 RESID 37 (K): C 173.710 173.710 175.123 -1.413 RESID 37 (K): CA 54.410 54.410 54.636 -0.226 RESID 37 (K): CB 34.907 34.907 36.170 -1.263 RESID 37 (K): H 8.665 8.665 9.162 -0.497 RESID 38 (A): N 130.221 130.221 125.159 5.062 RESID 38 (A): HA 4.983 4.983 5.077 -0.094 RESID 38 (A): C 176.141 176.141 175.368 0.773 RESID 38 (A): CA 51.093 51.093 51.523 -0.430 RESID 38 (A): CB 21.778 21.778 21.477 0.301 RESID 38 (A): H 8.798 8.798 9.024 -0.226 RESID 39 (G): N 109.328 109.328 109.667 -0.339 RESID 39 (G): C 174.208 174.208 174.747 -0.539 RESID 39 (G): CA 44.645 44.645 44.126 0.519 RESID 39 (G): H 7.851 7.851 8.544 -0.693 RESID 40 (A): N 125.088 125.088 121.764 3.324 RESID 40 (A): HA 4.051 4.051 4.259 -0.208 RESID 40 (A): C 178.917 178.917 178.816 0.101 RESID 40 (A): CA 54.841 54.841 54.011 0.830 RESID 40 (A): CB 18.293 18.293 18.667 -0.374 RESID 40 (A): H 8.766 8.766 8.386 0.380 RESID 41 (A): N 117.569 117.569 120.316 -2.747 RESID 41 (A): HA 4.419 4.419 4.476 -0.057 RESID 41 (A): C 177.136 177.136 177.841 -0.705 RESID 41 (A): CA 51.929 51.929 51.602 0.327 RESID 41 (A): CB 18.774 18.774 19.226 -0.452 RESID 41 (A): H 8.300 8.300 8.097 0.203 RESID 42 (G): N 106.796 106.796 106.503 0.293 RESID 42 (G): C 173.379 173.379 172.151 1.228 RESID 42 (G): CA 44.336 44.336 44.373 -0.037 RESID 42 (G): H 7.577 7.577 7.367 0.210 RESID 43 (T): N 116.541 116.541 112.659 3.882 RESID 43 (T): HA 5.263 5.263 5.134 0.129 RESID 43 (T): C 174.244 174.244 174.204 0.040 RESID 43 (T): CA 61.137 61.137 60.679 0.458 RESID 43 (T): CB 70.759 70.759 70.516 0.243 RESID 43 (T): H 8.526 8.526 8.220 0.306 RESID 44 (S): N 120.903 120.903 120.597 0.306 RESID 44 (S): HA 4.759 4.759 4.732 0.027 RESID 44 (S): C 172.241 172.241 173.216 -0.975 RESID 44 (S): CA 57.340 57.340 57.679 -0.340 RESID 44 (S): CB 65.568 65.568 65.964 -0.396 RESID 44 (S): H 8.904 8.904 9.077 -0.173 RESID 45 (R): N 124.546 124.546 124.417 0.129 RESID 45 (R): HA 5.489 5.489 4.912 0.577 RESID 45 (R): C 175.520 175.520 175.697 -0.177 RESID 45 (R): CA 55.101 55.101 54.808 0.293 RESID 45 (R): CB 32.760 32.760 31.414 1.346 RESID 45 (R): H 8.579 8.579 8.608 -0.029 RESID 46 (I): N 127.920 127.920 126.551 1.369 RESID 46 (I): HA 4.460 4.460 4.254 0.206 RESID 46 (I): C 174.450 174.450 174.899 -0.449 RESID 46 (I): CA 60.220 60.220 59.971 0.249 RESID 46 (I): CB 41.290 41.290 40.076 1.214 RESID 46 (I): H 9.344 9.344 9.210 0.134 RESID 47 (K): N 126.061 126.061 127.538 -1.477 RESID 47 (K): HA 5.514 5.514 4.545 0.969 RESID 47 (K): C 175.790 175.790 174.798 0.992 RESID 47 (K): CA 54.870 54.870 55.606 -0.736 RESID 47 (K): CB 35.386 35.386 34.225 1.161 RESID 47 (K): H 8.734 8.734 8.459 0.275 RESID 48 (Q): N 122.633 122.633 123.938 -1.305 RESID 48 (Q): HA 4.669 4.669 4.825 -0.156 RESID 48 (Q): C 173.659 173.659 173.591 0.068 RESID 48 (Q): CA 54.895 54.895 54.361 0.534 RESID 48 (Q): CB 33.072 33.072 32.080 0.992 RESID 48 (Q): H 9.228 9.228 8.719 0.509 RESID 49 (A): N 125.634 125.634 121.383 4.251 RESID 49 (A): HA 4.544 4.544 4.892 -0.348 RESID 49 (A): C 175.881 175.881 175.479 0.402 RESID 49 (A): CA 50.993 50.993 51.781 -0.788 RESID 49 (A): CB 22.620 22.620 21.362 1.258 RESID 49 (A): H 8.557 8.557 8.412 0.145 RESID 50 (G): N 105.483 105.483 107.371 -1.888 RESID 50 (G): C 170.217 170.217 171.392 -1.175 RESID 50 (G): CA 45.670 45.670 46.127 -0.457 RESID 50 (G): H 6.865 6.865 8.354 -1.488 RESID 51 (A): N 122.908 122.908 122.066 0.842 RESID 51 (A): HA 5.265 5.265 4.942 0.323 RESID 51 (A): C 176.793 176.793 175.278 1.515 RESID 51 (A): CA 50.736 50.736 50.705 0.031 RESID 51 (A): CB 21.840 21.840 21.375 0.465 RESID 51 (A): H 8.522 8.522 8.137 0.385 RESID 52 (F): N 115.156 115.156 122.859 -7.703 RESID 52 (F): HA 5.106 5.106 4.983 0.123 RESID 52 (F): C 172.832 172.832 173.803 -0.971 RESID 52 (F): CA 56.890 56.890 56.585 0.305 RESID 52 (F): CB 42.428 42.428 43.238 -0.810 RESID 52 (F): H 8.191 8.191 8.865 -0.674 RESID 53 (T): N 116.180 116.180 114.345 1.835 RESID 53 (T): HA 4.631 4.631 4.521 0.110 RESID 53 (T): C 172.769 172.769 172.941 -0.172 RESID 53 (T): CA 61.610 61.610 60.833 0.777 RESID 53 (T): CB 70.736 70.736 68.808 1.928 RESID 53 (T): H 8.650 8.650 6.741 1.909 RESID 54 (A): N 127.969 127.969 128.810 -0.841 RESID 54 (A): HA 4.748 4.748 4.730 0.018 RESID 54 (A): C 176.369 176.369 175.555 0.814 RESID 54 (A): CA 51.397 51.397 50.355 1.042 RESID 54 (A): CB 22.010 22.010 22.038 -0.028 RESID 54 (A): H 9.353 9.353 8.583 0.770 RESID 55 (I): N 123.326 123.326 122.175 1.151 RESID 55 (I): HA 4.391 4.391 4.157 0.234 RESID 55 (I): C 176.079 176.079 175.656 0.423 RESID 55 (I): CA 59.138 59.138 60.414 -1.276 RESID 55 (I): CB 39.451 39.451 39.864 -0.413 RESID 55 (I): H 7.856 7.856 8.695 -0.839 RESID 56 (A): N 130.280 130.280 128.146 2.134 RESID 56 (A): HA 3.493 3.493 4.359 -0.866 RESID 56 (A): C 177.405 177.405 177.605 -0.200 RESID 56 (A): CA 54.156 54.156 52.208 1.948 RESID 56 (A): CB 18.871 18.871 18.856 0.015 RESID 56 (A): H 9.104 9.104 8.396 0.708 RESID 57 (E): N 113.081 113.081 119.419 -6.338 RESID 57 (E): HA 3.614 3.614 3.784 -0.170 RESID 57 (E): C 174.959 174.959 175.043 -0.084 RESID 57 (E): CA 58.080 58.080 57.398 0.683 RESID 57 (E): CB 27.141 27.141 28.290 -1.149 RESID 57 (E): H 9.007 9.007 8.859 0.148 RESID 58 (Q): N 119.796 119.796 117.775 2.021 RESID 58 (Q): HA 4.519 4.519 4.629 -0.110 RESID 58 (Q): C 175.217 175.217 174.578 0.639 RESID 58 (Q): CA 54.379 54.379 53.739 0.640 RESID 58 (Q): CB 30.102 30.102 31.852 -1.750 RESID 58 (Q): H 8.061 8.061 7.696 0.365 RESID 59 (R): N 124.810 124.810 123.719 1.091 RESID 59 (R): HA 4.286 4.286 4.434 -0.148 RESID 59 (R): C 176.396 176.396 175.761 0.635 RESID 59 (R): CA 56.810 56.810 55.559 1.251 RESID 59 (R): CB 30.906 30.906 30.555 0.351 RESID 59 (R): H 8.486 8.486 8.571 -0.085 RESID 60 (V): N 127.238 127.238 128.859 -1.621 RESID 60 (V): HA 4.319 4.319 4.368 -0.049 RESID 60 (V): C 174.543 174.543 174.949 -0.406 RESID 60 (V): CA 61.227 61.227 60.888 0.339 RESID 60 (V): CB 34.177 34.177 33.672 0.505 RESID 60 (V): H 9.033 9.033 9.090 -0.057 RESID 61 (T): N 120.913 120.913 124.137 -3.224 RESID 61 (T): HA 5.096 5.096 4.566 0.530 RESID 61 (T): C 174.645 174.645 173.769 0.876 RESID 61 (T): CA 60.686 60.686 62.830 -2.144 RESID 61 (T): CB 69.710 69.710 69.322 0.388 RESID 61 (T): H 8.340 8.340 8.687 -0.347 RESID 62 (V): N 117.650 117.650 126.012 -8.362 RESID 62 (V): HA 4.294 4.294 4.093 0.201 RESID 62 (V): C 174.530 174.530 175.421 -0.891 RESID 62 (V): CA 58.641 58.641 60.823 -2.182 RESID 62 (V): CB 34.263 34.263 34.860 -0.597 RESID 62 (V): H 8.658 8.658 8.863 -0.205 RESID 63 (G): N 107.924 107.924 114.386 -6.462 RESID 63 (G): C 172.475 172.475 173.247 -0.772 RESID 63 (G): CA 43.668 43.668 44.975 -1.307 RESID 63 (G): H 7.857 7.857 8.716 -0.859 RESID 64 (N): N 116.073 116.073 119.222 -3.149 RESID 64 (N): HA 4.530 4.530 5.155 -0.625 RESID 64 (N): C 173.307 173.307 174.974 -1.667 RESID 64 (N): CA 55.380 55.380 51.496 3.884 RESID 64 (N): CB 39.159 39.159 38.560 0.598 RESID 64 (N): H 8.933 8.933 7.947 0.986 RESID 65 (V): N 126.612 126.612 119.337 7.275 RESID 65 (V): HA 4.238 4.238 4.506 -0.268 RESID 65 (V): C 173.538 173.538 174.226 -0.688 RESID 65 (V): CA 61.970 61.970 59.890 2.080 RESID 65 (V): CB 33.829 33.829 34.785 -0.957 RESID 65 (V): H 8.548 8.548 8.858 -0.310 RESID 66 (V): N 127.886 127.886 125.814 2.072 RESID 66 (V): HA 4.990 4.990 4.523 0.467 RESID 66 (V): C 175.271 175.271 175.854 -0.583 RESID 66 (V): CA 61.360 61.360 61.712 -0.352 RESID 66 (V): CB 32.923 32.923 32.303 0.620 RESID 66 (V): H 8.364 8.364 8.302 0.062 RESID 67 (L): N 126.454 126.454 126.674 -0.220 RESID 67 (L): HA 4.955 4.955 4.640 0.315 RESID 67 (L): C 176.547 176.547 176.012 0.535 RESID 67 (L): CA 52.492 52.492 51.639 0.853 RESID 67 (L): CB 46.685 46.685 43.648 3.037 RESID 67 (L): H 9.050 9.050 9.086 -0.036 RESID 68 (D): N 119.799 119.799 119.554 0.245 RESID 68 (D): HA 4.609 4.609 4.748 -0.139 RESID 68 (D): C 176.247 176.247 175.543 0.704 RESID 68 (D): CA 55.492 55.492 53.649 1.843 RESID 68 (D): CB 40.566 40.566 41.272 -0.706 RESID 68 (D): H 8.722 8.722 8.767 -0.045 RESID 69 (Y): N 123.398 123.398 126.029 -2.631 RESID 69 (Y): HA 4.651 4.651 4.549 0.102 RESID 69 (Y): C 174.253 174.253 174.058 0.195 RESID 69 (Y): CA 57.767 57.767 59.160 -1.393 RESID 69 (Y): CB 40.067 40.067 38.756 1.311 RESID 69 (Y): H 8.603 8.603 8.108 0.495 RESID 70 (S): N 121.308 121.308 121.607 -0.299 RESID 70 (S): HA 4.059 4.059 4.210 -0.151 RESID 70 (S): C 174.851 174.851 174.263 0.588 RESID 70 (S): CA 56.341 56.341 56.500 -0.159 RESID 70 (S): CB 64.634 64.634 65.707 -1.073 RESID 70 (S): H 6.749 6.749 8.274 -1.525 RESID 71 (S): N 122.764 122.764 120.990 1.774 RESID 71 (S): HA 4.221 4.221 4.269 -0.048 RESID 71 (S): C 174.098 174.098 175.279 -1.181 RESID 71 (S): CA 60.326 60.326 60.687 -0.361 RESID 71 (S): CB 62.814 62.814 63.439 -0.625 RESID 71 (S): H 8.907 8.907 8.286 0.621 RESID 72 (A): N 122.199 122.199 121.536 0.663 RESID 72 (A): HA 4.320 4.320 4.399 -0.079 RESID 72 (A): C 177.749 177.749 176.963 0.786 RESID 72 (A): CA 52.283 52.283 51.524 0.759 RESID 72 (A): CB 18.950 18.950 18.531 0.419 RESID 72 (A): H 7.869 7.869 7.885 -0.016 RESID 73 (N): N 116.297 116.297 117.502 -1.205 RESID 73 (N): HA 5.076 5.076 4.516 0.560 RESID 73 (N): C 173.794 173.794 174.682 -0.888 RESID 73 (N): CA 51.612 51.612 52.591 -0.979 RESID 73 (N): CB 40.647 40.647 39.547 1.100 RESID 73 (N): H 7.265 7.265 7.446 -0.181 RESID 74 (R): N 118.937 118.937 121.772 -2.835 RESID 74 (R): HA 4.684 4.684 4.555 0.129 RESID 74 (R): C 174.943 174.943 173.976 0.967 RESID 74 (R): CA 54.523 54.523 54.051 0.472 RESID 74 (R): CB 32.331 32.331 30.242 2.089 RESID 74 (R): H 8.529 8.529 7.932 0.597 RESID 75 (Y): N 122.282 122.282 124.144 -1.862 RESID 75 (Y): HA 5.159 5.159 5.101 0.058 RESID 75 (Y): C 173.593 173.593 174.265 -0.672 RESID 75 (Y): CA 57.080 57.080 56.953 0.127 RESID 75 (Y): CB 41.202 41.202 40.579 0.623 RESID 75 (Y): H 8.691 8.691 8.738 -0.047 RESID 76 (A): N 122.606 122.606 125.009 -2.403 RESID 76 (A): HA 4.788 4.788 4.882 -0.094 RESID 76 (A): C 175.765 175.765 174.784 0.981 RESID 76 (A): CA 50.543 50.543 49.881 0.662 RESID 76 (A): CB 23.070 23.070 22.953 0.117 RESID 76 (A): H 8.688 8.688 9.340 -0.652 RESID 77 (A): N 119.325 119.325 120.678 -1.353 RESID 77 (A): HA 5.488 5.488 5.251 0.237 RESID 77 (A): C 174.473 174.473 175.381 -0.908 RESID 77 (A): CA 51.813 51.813 51.098 0.715 RESID 77 (A): CB 24.137 24.137 22.895 1.242 RESID 77 (A): H 8.584 8.584 8.228 0.356 RESID 78 (R): N 122.822 122.822 119.500 3.322 RESID 78 (R): HA 4.938 4.938 5.528 -0.590 RESID 78 (R): C 173.170 173.170 173.897 -0.727 RESID 78 (R): CA 54.890 54.890 55.158 -0.269 RESID 78 (R): CB 34.467 34.467 32.848 1.619 RESID 78 (R): H 8.807 8.807 9.139 -0.332 RESID 79 (L): N 130.548 130.548 126.402 4.146 RESID 79 (L): HA 5.440 5.440 5.388 0.052 RESID 79 (L): C 173.434 173.434 174.342 -0.908 RESID 79 (L): CA 53.186 53.186 53.273 -0.087 RESID 79 (L): CB 45.369 45.369 46.333 -0.964 RESID 79 (L): H 9.055 9.055 8.810 0.245 RESID 80 (D): N 125.928 125.928 126.640 -0.712 RESID 80 (D): HA 5.480 5.480 5.512 -0.032 RESID 80 (D): C 175.805 175.805 175.446 0.359 RESID 80 (D): CA 53.794 53.794 52.527 1.267 RESID 80 (D): CB 44.119 44.119 43.397 0.722 RESID 80 (D): H 9.251 9.251 9.194 0.057 RESID 81 (V): N 123.295 123.295 127.667 -4.372 RESID 81 (V): HA 4.843 4.843 4.465 0.378 RESID 81 (V): C 174.136 174.136 174.649 -0.513 RESID 81 (V): CA 61.438 61.438 61.843 -0.404 RESID 81 (V): CB 35.299 35.299 32.589 2.711 RESID 81 (V): H 8.947 8.947 8.768 0.179 RESID 82 (S): N 122.698 122.698 123.461 -0.763 RESID 82 (S): HA 5.380 5.380 5.337 0.043 RESID 82 (S): C 173.016 173.016 173.524 -0.508 RESID 82 (S): CA 57.195 57.195 56.895 0.300 RESID 82 (S): CB 64.477 64.477 64.261 0.216 RESID 82 (S): H 9.026 9.026 8.726 0.300 RESID 83 (F): N 127.305 127.305 127.092 0.213 RESID 83 (F): HA 4.781 4.781 4.876 -0.095 RESID 83 (F): C 174.741 174.741 175.346 -0.605 RESID 83 (F): CA 57.376 57.376 57.473 -0.097 RESID 83 (F): CB 42.094 42.094 40.647 1.447 RESID 83 (F): H 9.012 9.012 8.822 0.190 RESID 84 (G): N 117.337 117.337 116.514 0.823 RESID 84 (G): C 175.295 175.295 175.072 0.223 RESID 84 (G): CA 47.086 47.086 46.514 0.572 RESID 84 (G): H 8.784 8.784 8.470 0.314 RESID 85 (S): N 120.553 120.553 119.756 0.797 RESID 85 (S): HA 4.383 4.383 4.411 -0.028 RESID 85 (S): C 173.796 173.796 174.820 -1.024 RESID 85 (S): CA 59.095 59.095 58.255 0.840 RESID 85 (S): CB 63.360 63.360 63.849 -0.489 RESID 85 (S): H 8.687 8.687 8.382 0.305 RESID 86 (V): N 121.297 121.297 122.503 -1.206 RESID 86 (V): HA 4.504 4.504 4.274 0.230 RESID 86 (V): C 174.888 174.888 173.951 0.937 RESID 86 (V): CA 61.610 61.610 61.863 -0.253 RESID 86 (V): CB 34.210 34.210 33.448 0.762 RESID 86 (V): H 7.963 7.963 7.392 0.571 RESID 87 (T): N 119.631 119.631 123.793 -4.162 RESID 87 (T): HA 5.551 5.551 5.479 0.072 RESID 87 (T): C 174.271 174.271 173.647 0.624 RESID 87 (T): CA 60.550 60.550 61.855 -1.305 RESID 87 (T): CB 71.350 71.350 69.901 1.449 RESID 87 (T): H 8.302 8.302 8.439 -0.137 RESID 88 (I): N 118.811 118.811 121.567 -2.756 RESID 88 (I): HA 4.858 4.858 4.803 0.055 RESID 88 (I): C 174.300 174.300 173.182 1.118 RESID 88 (I): CA 59.380 59.380 59.236 0.144 RESID 88 (I): CB 43.170 43.170 42.483 0.687 RESID 88 (I): H 8.986 8.986 8.758 0.228 RESID 89 (Q): N 120.806 120.806 122.571 -1.765 RESID 89 (Q): HA 5.814 5.814 5.675 0.139 RESID 89 (Q): C 175.021 175.021 174.409 0.612 RESID 89 (Q): CA 54.171 54.171 54.501 -0.330 RESID 89 (Q): CB 34.262 34.262 32.367 1.895 RESID 89 (Q): H 8.481 8.481 8.462 0.019 RESID 90 (C): N 118.531 118.531 119.941 -1.410 RESID 90 (C): HA 5.010 5.010 5.061 -0.051 RESID 90 (C): C 172.402 172.402 172.846 -0.444 RESID 90 (C): CA 54.874 54.874 55.904 -1.030 RESID 90 (C): CB 50.267 50.267 31.299 18.968 RESID 90 (C): H 9.151 9.151 8.937 0.214 RESID 91 (N): N 116.449 116.449 118.486 -2.037 RESID 91 (N): HA 5.615 5.615 5.590 0.025 RESID 91 (N): C 174.994 174.994 174.263 0.731 RESID 91 (N): CA 52.484 52.484 52.830 -0.346 RESID 91 (N): CB 43.331 43.331 41.471 1.860 RESID 91 (N): H 8.791 8.791 8.317 0.474 RESID 92 (L): N 123.391 123.391 125.959 -2.568 RESID 92 (L): HA 4.286 4.286 4.482 -0.196 RESID 92 (L): C 176.188 176.188 176.346 -0.158 RESID 92 (L): CA 54.863 54.863 55.047 -0.184 RESID 92 (L): CB 45.064 45.064 43.475 1.589 RESID 92 (L): H 8.597 8.597 8.715 -0.118 RESID 93 (D): N 129.020 129.020 126.990 2.030 RESID 93 (D): HA 5.160 5.160 4.986 0.174 RESID 93 (D): C 175.761 175.761 175.958 -0.197 RESID 93 (D): CA 50.948 50.948 50.890 0.058 RESID 93 (D): CB 41.136 41.136 41.746 -0.610 RESID 93 (D): H 9.146 9.146 8.610 0.536 RESID 94 (P): HA 4.304 4.304 4.603 -0.299 RESID 94 (P): C 178.637 178.637 177.905 0.732 RESID 94 (P): CA 64.830 64.830 64.659 0.171 RESID 94 (P): CB 32.579 32.579 32.063 0.516 RESID 95 (E): N 116.747 116.747 116.018 0.729 RESID 95 (E): HA 4.223 4.223 4.252 -0.029 RESID 95 (E): C 177.994 177.994 176.934 1.060 RESID 95 (E): CA 57.773 57.773 57.619 0.154 RESID 95 (E): CB 29.084 29.084 28.667 0.417 RESID 95 (E): H 8.358 8.358 8.203 0.155 RESID 96 (T): N 109.182 109.182 109.365 -0.183 RESID 96 (T): HA 4.169 4.169 4.444 -0.275 RESID 96 (T): C 175.238 175.238 176.066 -0.828 RESID 96 (T): CA 63.038 63.038 63.125 -0.087 RESID 96 (T): CB 69.640 69.640 70.208 -0.568 RESID 96 (T): H 7.951 7.951 7.920 0.031 RESID 97 (V): N 121.118 121.118 122.696 -1.578 RESID 97 (V): HA 3.770 3.770 3.735 0.035 RESID 97 (V): C 174.851 174.851 175.851 -1.000 RESID 97 (V): CA 63.272 63.272 65.349 -2.077 RESID 97 (V): CB 30.627 30.627 31.707 -1.080 RESID 97 (V): H 7.175 7.175 7.201 -0.026 RESID 98 (K): N 123.245 123.245 119.602 3.643 RESID 98 (K): HA 4.385 4.385 4.301 0.084 RESID 98 (K): C 175.612 175.612 176.757 -1.145 RESID 98 (K): CA 55.812 55.812 57.072 -1.260 RESID 98 (K): CB 33.804 33.804 30.412 3.392 RESID 98 (K): H 7.712 7.712 7.958 -0.246 RESID 99 (L): N 122.457 122.457 119.048 3.409 RESID 99 (L): HA 4.123 4.123 3.688 0.435 RESID 99 (L): C 177.160 177.160 176.212 0.948 RESID 99 (L): CA 55.309 55.309 58.145 -2.836 RESID 99 (L): CB 42.319 42.319 40.203 2.115 RESID 99 (L): H 8.110 8.110 8.627 -0.517 RESID 100 (E): N 120.800 120.800 120.297 0.503 RESID 100 (E): HA 4.151 4.151 4.460 -0.309 RESID 100 (E): C 176.070 176.070 175.137 0.933 RESID 100 (E): CA 56.740 56.740 55.382 1.358 RESID 100 (E): CB 30.060 30.060 31.340 -1.280 RESID 100 (E): H 8.340 8.340 8.163 0.177 N HA C CA CB H RESID 3 (Q): 2.122 -0.076 ----- 0.561 0.137 -0.825 RESID 4 (C): -0.851 0.654 -1.733 -3.860 14.780 0.417 RESID 5 (E): -2.629 -0.276 -0.081 0.073 0.057 0.011 RESID 6 (V): 4.880 0.170 0.124 0.517 -0.501 0.428 RESID 7 (E): -0.283 -0.140 -0.591 0.661 -0.106 -0.083 RESID 8 (A): -0.005 0.456 0.266 -1.086 1.137 0.028 RESID 9 (A): -3.348 -0.089 0.584 0.247 0.637 -0.677 RESID 10 (V): 1.302 0.042 0.236 -0.618 1.547 0.471 RESID 11 (S): -1.941 -0.189 1.083 0.438 -0.591 -0.343 RESID 12 (G): 0.133 ----- 0.172 2.343 ----- 0.232 RESID 13 (G): 4.196 ----- 0.647 0.406 ----- 0.366 RESID 14 (H): -0.202 0.315 -0.993 -0.128 -1.274 0.367 RESID 15 (V): -0.225 0.257 -1.794 -2.222 -0.803 0.084 RESID 16 (T): -3.027 0.445 1.615 -1.137 0.711 -0.566 RESID 17 (L): -0.589 0.839 0.415 0.146 -0.812 0.382 RESID 18 (Q): -6.250 -0.880 -0.724 -0.001 -0.270 -0.093 RESID 19 (G): 0.124 ----- -0.649 0.492 ----- 0.188 RESID 20 (V): -6.469 0.453 0.722 -0.930 1.967 -0.560 RESID 21 (I): -0.995 0.004 -1.126 -0.531 2.454 0.060 RESID 22 (T): -5.288 -0.395 -0.426 -1.020 0.691 -0.488 RESID 23 (A): -24.317 0.210 0.604 -0.174 1.738 1.095 RESID 24 (V): -9.000 0.129 -0.588 -1.700 0.083 -0.017 RESID 25 (R): -2.040 0.144 -1.935 -0.624 0.579 -0.497 RESID 26 (D): -4.113 -0.522 1.089 0.095 -0.337 0.029 RESID 27 (G): -2.503 ----- -1.776 1.375 ----- -0.063 RESID 28 (A): -0.770 -0.162 1.286 0.129 -0.441 -0.089 RESID 29 (G): 1.229 ----- 2.219 1.511 ----- -0.974 RESID 30 (S): 2.414 0.812 -0.511 1.107 0.748 1.387 RESID 31 (Y): 1.329 0.897 0.284 -0.589 1.548 0.394 RESID 32 (K): 0.965 -0.066 -0.332 1.492 1.306 -0.359 RESID 33 (L): 0.666 0.311 -1.486 -0.034 1.542 0.601 RESID 34 (A): -0.630 0.624 1.341 0.086 -1.279 -0.305 RESID 35 (V): 0.811 0.445 -0.851 -0.655 0.558 1.136 RESID 36 (D): 0.781 0.234 -0.856 0.536 0.960 -0.108 RESID 37 (K): -2.884 -0.777 -1.413 -0.226 -1.263 -0.497 RESID 38 (A): 5.062 -0.094 0.773 -0.430 0.301 -0.226 RESID 39 (G): -0.339 ----- -0.539 0.519 ----- -0.693 RESID 40 (A): 3.324 -0.208 0.101 0.830 -0.374 0.380 RESID 41 (A): -2.747 -0.057 -0.705 0.327 -0.452 0.203 RESID 42 (G): 0.293 ----- 1.228 -0.037 ----- 0.210 RESID 43 (T): 3.882 0.129 0.040 0.458 0.243 0.306 RESID 44 (S): 0.306 0.027 -0.975 -0.340 -0.396 -0.173 RESID 45 (R): 0.129 0.577 -0.177 0.293 1.346 -0.029 RESID 46 (I): 1.369 0.206 -0.449 0.249 1.214 0.134 RESID 47 (K): -1.477 0.969 0.992 -0.736 1.161 0.275 RESID 48 (Q): -1.305 -0.156 0.068 0.534 0.992 0.509 RESID 49 (A): 4.251 -0.348 0.402 -0.788 1.258 0.145 RESID 50 (G): -1.888 ----- -1.175 -0.457 ----- -1.488 RESID 51 (A): 0.842 0.323 1.515 0.031 0.465 0.385 RESID 52 (F): -7.703 0.123 -0.971 0.305 -0.810 -0.674 RESID 53 (T): 1.835 0.110 -0.172 0.777 1.928 1.909 RESID 54 (A): -0.841 0.018 0.814 1.042 -0.028 0.770 RESID 55 (I): 1.151 0.234 0.423 -1.276 -0.413 -0.839 RESID 56 (A): 2.134 -0.866 -0.200 1.948 0.015 0.708 RESID 57 (E): -6.338 -0.170 -0.084 0.683 -1.149 0.148 RESID 58 (Q): 2.021 -0.110 0.639 0.640 -1.750 0.365 RESID 59 (R): 1.091 -0.148 0.635 1.251 0.351 -0.085 RESID 60 (V): -1.621 -0.049 -0.406 0.339 0.505 -0.057 RESID 61 (T): -3.224 0.530 0.876 -2.144 0.388 -0.347 RESID 62 (V): -8.362 0.201 -0.891 -2.182 -0.597 -0.205 RESID 63 (G): -6.462 ----- -0.772 -1.307 ----- -0.859 RESID 64 (N): -3.149 -0.625 -1.667 3.884 0.598 0.986 RESID 65 (V): 7.275 -0.268 -0.688 2.080 -0.957 -0.310 RESID 66 (V): 2.072 0.467 -0.583 -0.352 0.620 0.062 RESID 67 (L): -0.220 0.315 0.535 0.853 3.037 -0.036 RESID 68 (D): 0.245 -0.139 0.704 1.843 -0.706 -0.045 RESID 69 (Y): -2.631 0.102 0.195 -1.393 1.311 0.495 RESID 70 (S): -0.299 -0.151 0.588 -0.159 -1.073 -1.525 RESID 71 (S): 1.774 -0.048 -1.181 -0.361 -0.625 0.621 RESID 72 (A): 0.663 -0.079 0.786 0.759 0.419 -0.016 RESID 73 (N): -1.205 0.560 -0.888 -0.979 1.100 -0.181 RESID 74 (R): -2.835 0.129 0.967 0.472 2.089 0.597 RESID 75 (Y): -1.862 0.058 -0.672 0.127 0.623 -0.047 RESID 76 (A): -2.403 -0.094 0.981 0.662 0.117 -0.652 RESID 77 (A): -1.353 0.237 -0.908 0.715 1.242 0.356 RESID 78 (R): 3.322 -0.590 -0.727 -0.269 1.619 -0.332 RESID 79 (L): 4.146 0.052 -0.908 -0.087 -0.964 0.245 RESID 80 (D): -0.712 -0.032 0.359 1.267 0.722 0.057 RESID 81 (V): -4.372 0.378 -0.513 -0.404 2.711 0.179 RESID 82 (S): -0.763 0.043 -0.508 0.300 0.216 0.300 RESID 83 (F): 0.213 -0.095 -0.605 -0.097 1.447 0.190 RESID 84 (G): 0.823 ----- 0.223 0.572 ----- 0.314 RESID 85 (S): 0.797 -0.028 -1.024 0.840 -0.489 0.305 RESID 86 (V): -1.206 0.230 0.937 -0.253 0.762 0.571 RESID 87 (T): -4.162 0.072 0.624 -1.305 1.449 -0.137 RESID 88 (I): -2.756 0.055 1.118 0.144 0.687 0.228 RESID 89 (Q): -1.765 0.139 0.612 -0.330 1.895 0.019 RESID 90 (C): -1.410 -0.051 -0.444 -1.030 18.968 0.214 RESID 91 (N): -2.037 0.025 0.731 -0.346 1.860 0.474 RESID 92 (L): -2.568 -0.196 -0.158 -0.184 1.589 -0.118 RESID 93 (D): 2.030 0.174 -0.197 0.058 -0.610 0.536 RESID 94 (P): ----- -0.299 0.732 0.171 0.516 ----- RESID 95 (E): 0.729 -0.029 1.060 0.154 0.417 0.155 RESID 96 (T): -0.183 -0.275 -0.828 -0.087 -0.568 0.031 RESID 97 (V): -1.578 0.035 -1.000 -2.077 -1.080 -0.026 RESID 98 (K): 3.643 0.084 -1.145 -1.260 3.392 -0.246 RESID 99 (L): 3.409 0.435 0.948 -2.836 2.115 -0.517 RESID 100 (E): 0.503 -0.309 0.933 1.358 -1.280 0.177 DATA CS_STAT_INFO N RMS: 3.864 ppm Count: 98 Average Difference: 0.797 +/- 3.801 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 109 Average Difference: -0.100 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 98 Average Difference: 0.093 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 99 Average Difference: 0.016 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 2.808 ppm Count: 89 Average Difference: -0.838 +/- 2.695 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 98 Average Difference: -0.044 +/- 0.532 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 123.138 -0.058 RESID 2 (V): HA 4.678 4.678 4.430 0.248 RESID 2 (V): C 171.871 171.871 174.573 -2.702 RESID 2 (V): CA 59.500 59.500 60.333 -0.833 RESID 2 (V): CB 34.185 34.185 34.238 -0.053 RESID 2 (V): H 8.041 8.041 8.320 -0.279 RESID 3 (Q): N 123.080 123.080 121.295 1.785 RESID 3 (Q): HA 4.660 4.660 4.775 -0.115 RESID 3 (Q): CA 54.109 54.109 52.938 1.171 RESID 3 (Q): CB 33.338 33.338 33.033 0.305 RESID 3 (Q): H 8.126 8.126 9.062 -0.936 RESID 4 (C): N 115.260 115.260 117.002 -1.742 RESID 4 (C): HA 5.676 5.676 5.019 0.657 RESID 4 (C): C 171.720 171.720 173.185 -1.465 RESID 4 (C): CA 53.402 53.402 57.134 -3.732 RESID 4 (C): CB 45.525 45.525 30.763 14.762 RESID 4 (C): H 8.909 8.909 8.469 0.440 RESID 5 (E): N 117.764 117.764 120.881 -3.117 RESID 5 (E): HA 4.479 4.479 4.716 -0.237 RESID 5 (E): C 174.088 174.088 174.199 -0.111 RESID 5 (E): CA 54.838 54.838 54.903 -0.065 RESID 5 (E): CB 34.155 34.155 34.064 0.091 RESID 5 (E): H 8.580 8.580 8.332 0.248 RESID 6 (V): N 120.471 120.471 116.627 3.844 RESID 6 (V): HA 4.427 4.427 4.332 0.095 RESID 6 (V): C 174.211 174.211 174.309 -0.098 RESID 6 (V): CA 61.540 61.540 60.640 0.900 RESID 6 (V): CB 32.618 32.618 32.220 0.398 RESID 6 (V): H 8.588 8.588 8.250 0.338 RESID 7 (E): N 125.816 125.816 126.443 -0.627 RESID 7 (E): HA 4.548 4.548 4.781 -0.233 RESID 7 (E): C 174.194 174.194 175.176 -0.982 RESID 7 (E): CA 54.524 54.524 54.003 0.521 RESID 7 (E): CB 33.291 33.291 33.087 0.204 RESID 7 (E): H 8.820 8.820 8.124 0.696 RESID 8 (A): N 122.882 122.882 123.006 -0.124 RESID 8 (A): HA 5.238 5.238 4.630 0.608 RESID 8 (A): C 175.557 175.557 175.614 -0.057 RESID 8 (A): CA 49.950 49.950 51.069 -1.119 RESID 8 (A): CB 22.730 22.730 21.305 1.425 RESID 8 (A): H 8.410 8.410 8.382 0.028 RESID 9 (A): N 124.110 124.110 128.480 -4.370 RESID 9 (A): HA 4.691 4.691 4.746 -0.055 RESID 9 (A): C 176.300 176.300 175.632 0.668 RESID 9 (A): CA 50.825 50.825 50.531 0.294 RESID 9 (A): CB 21.240 21.240 20.150 1.090 RESID 9 (A): H 8.407 8.407 9.093 -0.686 RESID 10 (V): N 126.780 126.780 126.344 0.436 RESID 10 (V): HA 4.379 4.379 4.308 0.071 RESID 10 (V): C 175.717 175.717 175.736 -0.019 RESID 10 (V): CA 61.580 61.580 62.652 -1.072 RESID 10 (V): CB 32.209 32.209 32.251 -0.042 RESID 10 (V): H 8.860 8.860 8.541 0.319 RESID 11 (S): N 120.868 120.868 123.490 -2.622 RESID 11 (S): HA 4.448 4.448 4.713 -0.265 RESID 11 (S): C 175.498 175.498 174.358 1.140 RESID 11 (S): CA 57.590 57.590 56.839 0.751 RESID 11 (S): CB 64.000 64.000 65.033 -1.033 RESID 11 (S): H 8.478 8.478 9.060 -0.582 RESID 12 (G): N 116.896 116.896 108.406 8.490 RESID 12 (G): C 174.994 174.994 174.682 0.312 RESID 12 (G): CA 47.515 47.515 45.591 1.924 RESID 12 (G): H 9.120 9.120 8.467 0.653 RESID 13 (G): N 108.984 108.984 113.582 -4.598 RESID 13 (G): C 174.440 174.440 173.467 0.973 RESID 13 (G): CA 45.383 45.383 44.950 0.433 RESID 13 (G): H 8.816 8.816 8.072 0.744 RESID 14 (H): N 118.737 118.737 118.402 0.335 RESID 14 (H): HA 5.458 5.458 5.335 0.123 RESID 14 (H): C 172.243 172.243 173.043 -0.800 RESID 14 (H): CA 54.905 54.905 55.681 -0.776 RESID 14 (H): CB 32.311 32.311 34.121 -1.810 RESID 14 (H): H 8.084 8.084 7.336 0.748 RESID 15 (V): N 120.204 120.204 121.938 -1.734 RESID 15 (V): HA 4.932 4.932 4.804 0.128 RESID 15 (V): C 172.314 172.314 174.081 -1.767 RESID 15 (V): CA 58.540 58.540 59.981 -1.441 RESID 15 (V): CB 34.285 34.285 34.614 -0.329 RESID 15 (V): H 9.369 9.369 9.224 0.145 RESID 16 (T): N 123.685 123.685 126.665 -2.980 RESID 16 (T): HA 5.220 5.220 4.826 0.394 RESID 16 (T): C 174.478 174.478 173.128 1.350 RESID 16 (T): CA 61.481 61.481 62.930 -1.449 RESID 16 (T): CB 70.017 70.017 69.162 0.855 RESID 16 (T): H 8.604 8.604 9.246 -0.642 RESID 17 (L): N 128.958 128.958 129.245 -0.287 RESID 17 (L): HA 5.407 5.407 4.625 0.782 RESID 17 (L): C 174.481 174.481 174.192 0.289 RESID 17 (L): CA 53.999 53.999 54.060 -0.061 RESID 17 (L): CB 44.108 44.108 44.560 -0.452 RESID 17 (L): H 9.627 9.627 9.182 0.445 RESID 18 (Q): N 115.227 115.227 120.842 -5.615 RESID 18 (Q): HA 4.465 4.465 4.833 -0.368 RESID 18 (Q): C 174.042 174.042 174.337 -0.295 RESID 18 (Q): CA 53.725 53.725 54.387 -0.662 RESID 18 (Q): CB 31.767 31.767 32.462 -0.695 RESID 18 (Q): H 8.243 8.243 8.337 -0.094 RESID 19 (G): N 107.795 107.795 108.516 -0.721 RESID 19 (G): C 172.005 172.005 173.043 -1.038 RESID 19 (G): CA 44.485 44.485 43.752 0.733 RESID 19 (G): H 9.100 9.100 9.044 0.056 RESID 20 (V): N 120.951 120.951 127.014 -6.063 RESID 20 (V): HA 4.634 4.634 4.024 0.610 RESID 20 (V): C 175.670 175.670 175.390 0.280 RESID 20 (V): CA 61.380 61.380 62.635 -1.255 RESID 20 (V): CB 33.990 33.990 32.218 1.772 RESID 20 (V): H 8.859 8.859 9.104 -0.245 RESID 21 (I): N 129.511 129.511 131.515 -2.004 RESID 21 (I): HA 4.443 4.443 4.359 0.084 RESID 21 (I): C 174.567 174.567 175.597 -1.030 RESID 21 (I): CA 59.883 59.883 60.457 -0.574 RESID 21 (I): CB 41.152 41.152 38.471 2.682 RESID 21 (I): H 9.304 9.304 9.152 0.152 RESID 22 (T): N 120.311 120.311 125.725 -5.414 RESID 22 (T): HA 4.479 4.479 4.799 -0.320 RESID 22 (T): C 172.996 172.996 173.310 -0.314 RESID 22 (T): CA 61.647 61.647 62.700 -1.053 RESID 22 (T): CB 70.230 70.230 69.442 0.788 RESID 22 (T): H 8.063 8.063 8.459 -0.396 RESID 23 (A): N 104.959 104.959 129.475 -24.516 RESID 23 (A): HA 5.056 5.056 4.766 0.290 RESID 23 (A): C 177.722 177.722 177.339 0.383 RESID 23 (A): CA 49.963 49.963 50.220 -0.257 RESID 23 (A): CB 22.915 22.915 21.285 1.630 RESID 23 (A): H 9.764 9.764 8.810 0.954 RESID 24 (V): N 113.370 113.370 122.523 -9.153 RESID 24 (V): HA 4.083 4.083 3.997 0.086 RESID 24 (V): C 174.539 174.539 175.630 -1.091 RESID 24 (V): CA 62.339 62.339 63.852 -1.513 RESID 24 (V): CB 31.933 31.933 31.410 0.523 RESID 24 (V): H 8.239 8.239 8.410 -0.171 RESID 25 (R): N 116.002 116.002 118.624 -2.622 RESID 25 (R): HA 4.740 4.740 4.533 0.207 RESID 25 (R): C 172.797 172.797 174.961 -2.164 RESID 25 (R): CA 53.284 53.284 53.684 -0.400 RESID 25 (R): CB 33.542 33.542 32.908 0.634 RESID 25 (R): H 7.308 7.308 7.388 -0.080 RESID 26 (D): N 118.075 118.075 122.369 -4.294 RESID 26 (D): HA 4.665 4.665 4.998 -0.333 RESID 26 (D): C 177.721 177.721 176.174 1.547 RESID 26 (D): CA 53.911 53.911 53.764 0.147 RESID 26 (D): CB 41.143 41.143 41.710 -0.567 RESID 26 (D): H 8.301 8.301 8.424 -0.123 RESID 27 (G): N 106.966 106.966 107.594 -0.628 RESID 27 (G): C 170.472 170.472 172.053 -1.581 RESID 27 (G): CA 46.213 46.213 44.677 1.536 RESID 27 (G): H 8.276 8.276 8.054 0.222 RESID 28 (A): N 122.805 122.805 123.713 -0.908 RESID 28 (A): HA 4.898 4.898 5.007 -0.109 RESID 28 (A): C 176.720 176.720 175.948 0.772 RESID 28 (A): CA 50.756 50.756 50.701 0.055 RESID 28 (A): CB 21.482 21.482 21.610 -0.128 RESID 28 (A): H 8.065 8.065 8.236 -0.171 RESID 29 (G): N 106.538 106.538 107.706 -1.168 RESID 29 (G): C 172.866 172.866 171.000 1.866 RESID 29 (G): CA 45.538 45.538 42.852 2.686 RESID 29 (G): H 7.654 7.654 8.730 -1.076 RESID 30 (S): N 116.216 116.216 113.109 3.107 RESID 30 (S): HA 5.564 5.564 4.602 0.962 RESID 30 (S): C 172.216 172.216 172.601 -0.385 RESID 30 (S): CA 57.505 57.505 56.574 0.931 RESID 30 (S): CB 66.321 66.321 65.654 0.667 RESID 30 (S): H 9.185 9.185 7.738 1.447 RESID 31 (Y): N 118.467 118.467 117.052 1.415 RESID 31 (Y): HA 6.035 6.035 5.120 0.915 RESID 31 (Y): C 174.138 174.138 173.849 0.289 RESID 31 (Y): CA 55.806 55.806 56.428 -0.622 RESID 31 (Y): CB 43.091 43.091 41.533 1.558 RESID 31 (Y): H 9.215 9.215 8.664 0.551 RESID 32 (K): N 121.086 121.086 119.810 1.276 RESID 32 (K): HA 4.772 4.772 4.972 -0.200 RESID 32 (K): C 173.750 173.750 174.257 -0.507 RESID 32 (K): CA 56.495 56.495 55.299 1.196 RESID 32 (K): CB 35.800 35.800 34.608 1.192 RESID 32 (K): H 8.904 8.904 9.337 -0.433 RESID 33 (L): N 128.296 128.296 127.124 1.172 RESID 33 (L): HA 5.329 5.329 5.234 0.095 RESID 33 (L): C 173.389 173.389 174.159 -0.770 RESID 33 (L): CA 53.547 53.547 52.757 0.790 RESID 33 (L): CB 45.460 45.460 45.142 0.317 RESID 33 (L): H 9.663 9.663 9.066 0.597 RESID 34 (A): N 129.791 129.791 129.736 0.055 RESID 34 (A): HA 5.419 5.419 5.219 0.200 RESID 34 (A): C 176.313 176.313 175.162 1.151 RESID 34 (A): CA 50.605 50.605 50.248 0.357 RESID 34 (A): CB 21.237 21.237 22.643 -1.406 RESID 34 (A): H 9.044 9.044 9.354 -0.310 RESID 35 (V): N 124.532 124.532 123.642 0.890 RESID 35 (V): HA 4.844 4.844 4.562 0.282 RESID 35 (V): C 173.511 173.511 174.506 -0.995 RESID 35 (V): CA 61.113 61.113 61.507 -0.394 RESID 35 (V): CB 35.152 35.152 34.361 0.791 RESID 35 (V): H 9.332 9.332 8.760 0.572 RESID 36 (D): N 127.077 127.077 127.129 -0.052 RESID 36 (D): HA 5.560 5.560 5.018 0.542 RESID 36 (D): C 174.146 174.146 174.507 -0.361 RESID 36 (D): CA 53.219 53.219 53.067 0.152 RESID 36 (D): CB 44.387 44.387 43.145 1.242 RESID 36 (D): H 9.169 9.169 9.161 0.008 RESID 37 (K): N 122.568 122.568 127.359 -4.791 RESID 37 (K): HA 4.673 4.673 5.626 -0.953 RESID 37 (K): C 173.710 173.710 174.070 -0.360 RESID 37 (K): CA 54.410 54.410 54.578 -0.168 RESID 37 (K): CB 34.907 34.907 36.140 -1.233 RESID 37 (K): H 8.665 8.665 8.081 0.584 RESID 38 (A): N 130.221 130.221 128.730 1.491 RESID 38 (A): HA 4.983 4.983 5.175 -0.192 RESID 38 (A): C 176.141 176.141 175.263 0.878 RESID 38 (A): CA 51.093 51.093 51.392 -0.299 RESID 38 (A): CB 21.778 21.778 21.669 0.109 RESID 38 (A): H 8.798 8.798 8.984 -0.186 RESID 39 (G): N 109.328 109.328 109.492 -0.164 RESID 39 (G): C 174.208 174.208 174.426 -0.218 RESID 39 (G): CA 44.645 44.645 44.237 0.408 RESID 39 (G): H 7.851 7.851 8.675 -0.824 RESID 40 (A): N 125.088 125.088 121.976 3.112 RESID 40 (A): HA 4.051 4.051 4.202 -0.151 RESID 40 (A): C 178.917 178.917 178.852 0.065 RESID 40 (A): CA 54.841 54.841 54.380 0.461 RESID 40 (A): CB 18.293 18.293 18.565 -0.272 RESID 40 (A): H 8.766 8.766 8.402 0.364 RESID 41 (A): N 117.569 117.569 120.094 -2.525 RESID 41 (A): HA 4.419 4.419 4.437 -0.018 RESID 41 (A): C 177.136 177.136 177.871 -0.735 RESID 41 (A): CA 51.929 51.929 51.514 0.415 RESID 41 (A): CB 18.774 18.774 18.999 -0.225 RESID 41 (A): H 8.300 8.300 8.045 0.255 RESID 42 (G): N 106.796 106.796 106.738 0.058 RESID 42 (G): C 173.379 173.379 172.400 0.979 RESID 42 (G): CA 44.336 44.336 44.319 0.017 RESID 42 (G): H 7.577 7.577 7.592 -0.015 RESID 43 (T): N 116.541 116.541 111.992 4.549 RESID 43 (T): HA 5.263 5.263 5.294 -0.031 RESID 43 (T): C 174.244 174.244 174.106 0.138 RESID 43 (T): CA 61.137 61.137 60.850 0.287 RESID 43 (T): CB 70.759 70.759 71.241 -0.482 RESID 43 (T): H 8.526 8.526 8.320 0.206 RESID 44 (S): N 120.903 120.903 115.807 5.096 RESID 44 (S): HA 4.759 4.759 4.687 0.072 RESID 44 (S): C 172.241 172.241 173.022 -0.781 RESID 44 (S): CA 57.340 57.340 57.726 -0.386 RESID 44 (S): CB 65.568 65.568 66.413 -0.845 RESID 44 (S): H 8.904 8.904 9.021 -0.117 RESID 45 (R): N 124.546 124.546 122.985 1.561 RESID 45 (R): HA 5.489 5.489 4.641 0.848 RESID 45 (R): C 175.520 175.520 175.882 -0.362 RESID 45 (R): CA 55.101 55.101 54.840 0.261 RESID 45 (R): CB 32.760 32.760 30.513 2.247 RESID 45 (R): H 8.579 8.579 8.556 0.023 RESID 46 (I): N 127.920 127.920 128.591 -0.671 RESID 46 (I): HA 4.460 4.460 4.245 0.215 RESID 46 (I): C 174.450 174.450 174.473 -0.023 RESID 46 (I): CA 60.220 60.220 60.577 -0.357 RESID 46 (I): CB 41.290 41.290 38.921 2.369 RESID 46 (I): H 9.344 9.344 8.721 0.623 RESID 47 (K): N 126.061 126.061 128.430 -2.369 RESID 47 (K): HA 5.514 5.514 4.720 0.794 RESID 47 (K): C 175.790 175.790 175.411 0.379 RESID 47 (K): CA 54.870 54.870 55.273 -0.403 RESID 47 (K): CB 35.386 35.386 34.482 0.904 RESID 47 (K): H 8.734 8.734 8.718 0.016 RESID 48 (Q): N 122.633 122.633 125.892 -3.259 RESID 48 (Q): HA 4.669 4.669 4.683 -0.014 RESID 48 (Q): C 173.659 173.659 173.843 -0.184 RESID 48 (Q): CA 54.895 54.895 54.803 0.092 RESID 48 (Q): CB 33.072 33.072 32.446 0.626 RESID 48 (Q): H 9.228 9.228 9.251 -0.023 RESID 49 (A): N 125.634 125.634 126.144 -0.510 RESID 49 (A): HA 4.544 4.544 5.286 -0.742 RESID 49 (A): C 175.881 175.881 176.202 -0.321 RESID 49 (A): CA 50.993 50.993 51.055 -0.062 RESID 49 (A): CB 22.620 22.620 21.933 0.687 RESID 49 (A): H 8.557 8.557 8.510 0.047 RESID 50 (G): N 105.483 105.483 108.969 -3.486 RESID 50 (G): C 170.217 170.217 171.551 -1.334 RESID 50 (G): CA 45.670 45.670 46.211 -0.541 RESID 50 (G): H 6.865 6.865 8.586 -1.721 RESID 51 (A): N 122.908 122.908 121.901 1.007 RESID 51 (A): HA 5.265 5.265 4.832 0.433 RESID 51 (A): C 176.793 176.793 175.192 1.601 RESID 51 (A): CA 50.736 50.736 50.899 -0.163 RESID 51 (A): CB 21.840 21.840 21.495 0.345 RESID 51 (A): H 8.522 8.522 8.092 0.430 RESID 52 (F): N 115.156 115.156 122.093 -6.937 RESID 52 (F): HA 5.106 5.106 4.926 0.180 RESID 52 (F): C 172.832 172.832 173.904 -1.072 RESID 52 (F): CA 56.890 56.890 56.206 0.684 RESID 52 (F): CB 42.428 42.428 42.653 -0.225 RESID 52 (F): H 8.191 8.191 8.862 -0.671 RESID 53 (T): N 116.180 116.180 116.483 -0.303 RESID 53 (T): HA 4.631 4.631 4.409 0.222 RESID 53 (T): C 172.769 172.769 173.122 -0.353 RESID 53 (T): CA 61.610 61.610 61.940 -0.330 RESID 53 (T): CB 70.736 70.736 68.459 2.277 RESID 53 (T): H 8.650 8.650 6.651 1.999 RESID 54 (A): N 127.969 127.969 129.694 -1.725 RESID 54 (A): HA 4.748 4.748 4.751 -0.003 RESID 54 (A): C 176.369 176.369 175.322 1.047 RESID 54 (A): CA 51.397 51.397 50.597 0.800 RESID 54 (A): CB 22.010 22.010 21.871 0.139 RESID 54 (A): H 9.353 9.353 8.949 0.404 RESID 55 (I): N 123.326 123.326 122.390 0.936 RESID 55 (I): HA 4.391 4.391 4.114 0.277 RESID 55 (I): C 176.079 176.079 175.799 0.280 RESID 55 (I): CA 59.138 59.138 60.626 -1.488 RESID 55 (I): CB 39.451 39.451 39.834 -0.383 RESID 55 (I): H 7.856 7.856 8.677 -0.821 RESID 56 (A): N 130.280 130.280 127.888 2.392 RESID 56 (A): HA 3.493 3.493 4.391 -0.898 RESID 56 (A): C 177.405 177.405 177.574 -0.169 RESID 56 (A): CA 54.156 54.156 52.239 1.917 RESID 56 (A): CB 18.871 18.871 18.848 0.023 RESID 56 (A): H 9.104 9.104 8.366 0.738 RESID 57 (E): N 113.081 113.081 119.305 -6.224 RESID 57 (E): HA 3.614 3.614 3.780 -0.166 RESID 57 (E): C 174.959 174.959 175.315 -0.356 RESID 57 (E): CA 58.080 58.080 57.520 0.560 RESID 57 (E): CB 27.141 27.141 28.349 -1.208 RESID 57 (E): H 9.007 9.007 8.906 0.101 RESID 58 (Q): N 119.796 119.796 117.495 2.301 RESID 58 (Q): HA 4.519 4.519 4.646 -0.127 RESID 58 (Q): C 175.217 175.217 175.098 0.119 RESID 58 (Q): CA 54.379 54.379 53.637 0.742 RESID 58 (Q): CB 30.102 30.102 31.475 -1.373 RESID 58 (Q): H 8.061 8.061 7.612 0.449 RESID 59 (R): N 124.810 124.810 123.800 1.010 RESID 59 (R): HA 4.286 4.286 4.413 -0.127 RESID 59 (R): C 176.396 176.396 175.915 0.481 RESID 59 (R): CA 56.810 56.810 55.729 1.081 RESID 59 (R): CB 30.906 30.906 30.667 0.239 RESID 59 (R): H 8.486 8.486 8.578 -0.092 RESID 60 (V): N 127.238 127.238 128.149 -0.911 RESID 60 (V): HA 4.319 4.319 4.349 -0.030 RESID 60 (V): C 174.543 174.543 174.780 -0.237 RESID 60 (V): CA 61.227 61.227 60.804 0.423 RESID 60 (V): CB 34.177 34.177 33.913 0.264 RESID 60 (V): H 9.033 9.033 9.108 -0.075 RESID 61 (T): N 120.913 120.913 123.992 -3.079 RESID 61 (T): HA 5.096 5.096 4.728 0.368 RESID 61 (T): C 174.645 174.645 173.577 1.068 RESID 61 (T): CA 60.686 60.686 61.653 -0.967 RESID 61 (T): CB 69.710 69.710 69.242 0.468 RESID 61 (T): H 8.340 8.340 8.575 -0.235 RESID 62 (V): N 117.650 117.650 125.826 -8.176 RESID 62 (V): HA 4.294 4.294 4.153 0.141 RESID 62 (V): C 174.530 174.530 175.268 -0.738 RESID 62 (V): CA 58.641 58.641 60.889 -2.248 RESID 62 (V): CB 34.263 34.263 34.512 -0.249 RESID 62 (V): H 8.658 8.658 8.967 -0.309 RESID 63 (G): N 107.924 107.924 113.414 -5.490 RESID 63 (G): C 172.475 172.475 173.355 -0.880 RESID 63 (G): CA 43.668 43.668 44.800 -1.132 RESID 63 (G): H 7.857 7.857 8.508 -0.651 RESID 64 (N): N 116.073 116.073 118.545 -2.472 RESID 64 (N): HA 4.530 4.530 4.581 -0.051 RESID 64 (N): C 173.307 173.307 175.355 -2.048 RESID 64 (N): CA 55.380 55.380 53.744 1.636 RESID 64 (N): CB 39.159 39.159 38.544 0.615 RESID 64 (N): H 8.933 8.933 7.940 0.993 RESID 65 (V): N 126.612 126.612 122.265 4.347 RESID 65 (V): HA 4.238 4.238 4.592 -0.354 RESID 65 (V): C 173.538 173.538 174.077 -0.539 RESID 65 (V): CA 61.970 61.970 60.182 1.788 RESID 65 (V): CB 33.829 33.829 35.790 -1.961 RESID 65 (V): H 8.548 8.548 8.362 0.186 RESID 66 (V): N 127.886 127.886 124.688 3.198 RESID 66 (V): HA 4.990 4.990 4.493 0.497 RESID 66 (V): C 175.271 175.271 175.545 -0.274 RESID 66 (V): CA 61.360 61.360 61.504 -0.144 RESID 66 (V): CB 32.923 32.923 32.672 0.251 RESID 66 (V): H 8.364 8.364 8.267 0.097 RESID 67 (L): N 126.454 126.454 127.436 -0.982 RESID 67 (L): HA 4.955 4.955 4.898 0.057 RESID 67 (L): C 176.547 176.547 176.483 0.064 RESID 67 (L): CA 52.492 52.492 52.159 0.333 RESID 67 (L): CB 46.685 46.685 43.732 2.953 RESID 67 (L): H 9.050 9.050 9.067 -0.017 RESID 68 (D): N 119.799 119.799 118.836 0.963 RESID 68 (D): HA 4.609 4.609 4.599 0.010 RESID 68 (D): C 176.247 176.247 175.639 0.608 RESID 68 (D): CA 55.492 55.492 53.747 1.745 RESID 68 (D): CB 40.566 40.566 41.498 -0.932 RESID 68 (D): H 8.722 8.722 8.814 -0.092 RESID 69 (Y): N 123.398 123.398 124.938 -1.540 RESID 69 (Y): HA 4.651 4.651 4.690 -0.039 RESID 69 (Y): C 174.253 174.253 174.200 0.053 RESID 69 (Y): CA 57.767 57.767 58.230 -0.463 RESID 69 (Y): CB 40.067 40.067 39.061 1.006 RESID 69 (Y): H 8.603 8.603 7.804 0.799 RESID 70 (S): N 121.308 121.308 122.770 -1.462 RESID 70 (S): HA 4.059 4.059 4.178 -0.119 RESID 70 (S): C 174.851 174.851 174.156 0.695 RESID 70 (S): CA 56.341 56.341 56.582 -0.241 RESID 70 (S): CB 64.634 64.634 65.495 -0.861 RESID 70 (S): H 6.749 6.749 8.184 -1.435 RESID 71 (S): N 122.764 122.764 119.047 3.717 RESID 71 (S): HA 4.221 4.221 4.219 0.002 RESID 71 (S): C 174.098 174.098 174.690 -0.592 RESID 71 (S): CA 60.326 60.326 59.855 0.471 RESID 71 (S): CB 62.814 62.814 62.919 -0.105 RESID 71 (S): H 8.907 8.907 8.251 0.656 RESID 72 (A): N 122.199 122.199 120.485 1.714 RESID 72 (A): HA 4.320 4.320 4.422 -0.102 RESID 72 (A): C 177.749 177.749 176.575 1.174 RESID 72 (A): CA 52.283 52.283 51.299 0.984 RESID 72 (A): CB 18.950 18.950 18.660 0.290 RESID 72 (A): H 7.869 7.869 7.708 0.161 RESID 73 (N): N 116.297 116.297 118.099 -1.802 RESID 73 (N): HA 5.076 5.076 4.508 0.568 RESID 73 (N): C 173.794 173.794 174.489 -0.695 RESID 73 (N): CA 51.612 51.612 52.305 -0.693 RESID 73 (N): CB 40.647 40.647 39.386 1.261 RESID 73 (N): H 7.265 7.265 7.563 -0.298 RESID 74 (R): N 118.937 118.937 124.626 -5.689 RESID 74 (R): HA 4.684 4.684 4.298 0.386 RESID 74 (R): C 174.943 174.943 174.362 0.581 RESID 74 (R): CA 54.523 54.523 54.553 -0.030 RESID 74 (R): CB 32.331 32.331 29.103 3.228 RESID 74 (R): H 8.529 8.529 7.974 0.555 RESID 75 (Y): N 122.282 122.282 124.480 -2.198 RESID 75 (Y): HA 5.159 5.159 5.328 -0.169 RESID 75 (Y): C 173.593 173.593 174.098 -0.505 RESID 75 (Y): CA 57.080 57.080 56.382 0.698 RESID 75 (Y): CB 41.202 41.202 40.661 0.541 RESID 75 (Y): H 8.691 8.691 8.020 0.671 RESID 76 (A): N 122.606 122.606 124.749 -2.143 RESID 76 (A): HA 4.788 4.788 4.873 -0.085 RESID 76 (A): C 175.765 175.765 174.773 0.992 RESID 76 (A): CA 50.543 50.543 49.955 0.588 RESID 76 (A): CB 23.070 23.070 22.977 0.093 RESID 76 (A): H 8.688 8.688 9.282 -0.594 RESID 77 (A): N 119.325 119.325 120.615 -1.290 RESID 77 (A): HA 5.488 5.488 5.423 0.065 RESID 77 (A): C 174.473 174.473 175.422 -0.949 RESID 77 (A): CA 51.813 51.813 50.998 0.815 RESID 77 (A): CB 24.137 24.137 22.936 1.201 RESID 77 (A): H 8.584 8.584 8.149 0.435 RESID 78 (R): N 122.822 122.822 119.249 3.573 RESID 78 (R): HA 4.938 4.938 5.499 -0.561 RESID 78 (R): C 173.170 173.170 173.878 -0.708 RESID 78 (R): CA 54.890 54.890 55.079 -0.189 RESID 78 (R): CB 34.467 34.467 33.042 1.425 RESID 78 (R): H 8.807 8.807 9.118 -0.311 RESID 79 (L): N 130.548 130.548 125.703 4.845 RESID 79 (L): HA 5.440 5.440 5.334 0.106 RESID 79 (L): C 173.434 173.434 174.280 -0.846 RESID 79 (L): CA 53.186 53.186 53.447 -0.261 RESID 79 (L): CB 45.369 45.369 46.239 -0.870 RESID 79 (L): H 9.055 9.055 8.819 0.236 RESID 80 (D): N 125.928 125.928 127.055 -1.127 RESID 80 (D): HA 5.480 5.480 5.401 0.079 RESID 80 (D): C 175.805 175.805 174.948 0.857 RESID 80 (D): CA 53.794 53.794 52.613 1.181 RESID 80 (D): CB 44.119 44.119 43.541 0.578 RESID 80 (D): H 9.251 9.251 9.114 0.137 RESID 81 (V): N 123.295 123.295 127.349 -4.054 RESID 81 (V): HA 4.843 4.843 4.452 0.391 RESID 81 (V): C 174.136 174.136 174.515 -0.379 RESID 81 (V): CA 61.438 61.438 61.582 -0.144 RESID 81 (V): CB 35.299 35.299 32.778 2.521 RESID 81 (V): H 8.947 8.947 8.820 0.127 RESID 82 (S): N 122.698 122.698 123.340 -0.642 RESID 82 (S): HA 5.380 5.380 5.357 0.023 RESID 82 (S): C 173.016 173.016 173.529 -0.513 RESID 82 (S): CA 57.195 57.195 56.906 0.289 RESID 82 (S): CB 64.477 64.477 64.313 0.164 RESID 82 (S): H 9.026 9.026 8.786 0.240 RESID 83 (F): N 127.305 127.305 127.139 0.166 RESID 83 (F): HA 4.781 4.781 4.868 -0.087 RESID 83 (F): C 174.741 174.741 175.290 -0.549 RESID 83 (F): CA 57.376 57.376 57.339 0.037 RESID 83 (F): CB 42.094 42.094 40.575 1.519 RESID 83 (F): H 9.012 9.012 8.785 0.227 RESID 84 (G): N 117.337 117.337 116.592 0.745 RESID 84 (G): C 175.295 175.295 175.153 0.142 RESID 84 (G): CA 47.086 47.086 46.507 0.579 RESID 84 (G): H 8.784 8.784 8.531 0.253 RESID 85 (S): N 120.553 120.553 119.772 0.781 RESID 85 (S): HA 4.383 4.383 4.423 -0.040 RESID 85 (S): C 173.796 173.796 174.665 -0.869 RESID 85 (S): CA 59.095 59.095 58.288 0.807 RESID 85 (S): CB 63.360 63.360 64.121 -0.761 RESID 85 (S): H 8.687 8.687 8.389 0.298 RESID 86 (V): N 121.297 121.297 123.156 -1.859 RESID 86 (V): HA 4.504 4.504 4.213 0.291 RESID 86 (V): C 174.888 174.888 174.128 0.760 RESID 86 (V): CA 61.610 61.610 62.009 -0.399 RESID 86 (V): CB 34.210 34.210 33.597 0.613 RESID 86 (V): H 7.963 7.963 7.467 0.496 RESID 87 (T): N 119.631 119.631 124.387 -4.756 RESID 87 (T): HA 5.551 5.551 5.320 0.231 RESID 87 (T): C 174.271 174.271 173.390 0.881 RESID 87 (T): CA 60.550 60.550 61.969 -1.419 RESID 87 (T): CB 71.350 71.350 69.613 1.737 RESID 87 (T): H 8.302 8.302 8.406 -0.104 RESID 88 (I): N 118.811 118.811 121.269 -2.458 RESID 88 (I): HA 4.858 4.858 4.746 0.112 RESID 88 (I): C 174.300 174.300 173.174 1.126 RESID 88 (I): CA 59.380 59.380 59.593 -0.213 RESID 88 (I): CB 43.170 43.170 41.623 1.547 RESID 88 (I): H 8.986 8.986 8.634 0.352 RESID 89 (Q): N 120.806 120.806 119.295 1.511 RESID 89 (Q): HA 5.814 5.814 5.637 0.177 RESID 89 (Q): C 175.021 175.021 174.485 0.536 RESID 89 (Q): CA 54.171 54.171 54.444 -0.273 RESID 89 (Q): CB 34.262 34.262 32.510 1.752 RESID 89 (Q): H 8.481 8.481 7.992 0.489 RESID 90 (C): N 118.531 118.531 115.578 2.953 RESID 90 (C): HA 5.010 5.010 4.875 0.135 RESID 90 (C): C 172.402 172.402 172.571 -0.169 RESID 90 (C): CA 54.874 54.874 57.529 -2.655 RESID 90 (C): CB 50.267 50.267 30.819 19.448 RESID 90 (C): H 9.151 9.151 8.715 0.436 RESID 91 (N): N 116.449 116.449 118.285 -1.836 RESID 91 (N): HA 5.615 5.615 5.510 0.105 RESID 91 (N): C 174.994 174.994 174.003 0.991 RESID 91 (N): CA 52.484 52.484 52.951 -0.467 RESID 91 (N): CB 43.331 43.331 41.367 1.964 RESID 91 (N): H 8.791 8.791 8.460 0.331 RESID 92 (L): N 123.391 123.391 124.856 -1.465 RESID 92 (L): HA 4.286 4.286 4.380 -0.094 RESID 92 (L): C 176.188 176.188 176.262 -0.074 RESID 92 (L): CA 54.863 54.863 54.884 -0.021 RESID 92 (L): CB 45.064 45.064 43.331 1.733 RESID 92 (L): H 8.597 8.597 8.653 -0.056 RESID 93 (D): N 129.020 129.020 127.398 1.622 RESID 93 (D): HA 5.160 5.160 4.870 0.290 RESID 93 (D): C 175.761 175.761 175.580 0.181 RESID 93 (D): CA 50.948 50.948 51.038 -0.090 RESID 93 (D): CB 41.136 41.136 42.104 -0.968 RESID 93 (D): H 9.146 9.146 8.558 0.588 RESID 94 (P): HA 4.304 4.304 4.578 -0.274 RESID 94 (P): C 178.637 178.637 178.469 0.168 RESID 94 (P): CA 64.830 64.830 64.729 0.101 RESID 94 (P): CB 32.579 32.579 32.095 0.484 RESID 95 (E): N 116.747 116.747 116.127 0.620 RESID 95 (E): HA 4.223 4.223 4.171 0.052 RESID 95 (E): C 177.994 177.994 176.400 1.594 RESID 95 (E): CA 57.773 57.773 57.466 0.307 RESID 95 (E): CB 29.084 29.084 29.121 -0.037 RESID 95 (E): H 8.358 8.358 8.073 0.285 RESID 96 (T): N 109.182 109.182 108.466 0.716 RESID 96 (T): HA 4.169 4.169 4.466 -0.297 RESID 96 (T): C 175.238 175.238 175.933 -0.695 RESID 96 (T): CA 63.038 63.038 62.334 0.703 RESID 96 (T): CB 69.640 69.640 69.764 -0.124 RESID 96 (T): H 7.951 7.951 7.903 0.048 RESID 97 (V): N 121.118 121.118 122.305 -1.187 RESID 97 (V): HA 3.770 3.770 3.881 -0.111 RESID 97 (V): C 174.851 174.851 176.488 -1.637 RESID 97 (V): CA 63.272 63.272 64.917 -1.645 RESID 97 (V): CB 30.627 30.627 31.727 -1.100 RESID 97 (V): H 7.175 7.175 7.501 -0.326 RESID 98 (K): N 123.245 123.245 120.179 3.066 RESID 98 (K): HA 4.385 4.385 4.397 -0.012 RESID 98 (K): C 175.612 175.612 176.788 -1.176 RESID 98 (K): CA 55.812 55.812 56.067 -0.255 RESID 98 (K): CB 33.804 33.804 30.217 3.587 RESID 98 (K): H 7.712 7.712 8.106 -0.394 RESID 99 (L): N 122.457 122.457 118.269 4.188 RESID 99 (L): HA 4.123 4.123 3.828 0.295 RESID 99 (L): C 177.160 177.160 176.189 0.971 RESID 99 (L): CA 55.309 55.309 57.856 -2.547 RESID 99 (L): CB 42.319 42.319 40.529 1.790 RESID 99 (L): H 8.110 8.110 9.125 -1.015 RESID 100 (E): N 120.800 120.800 117.771 3.029 RESID 100 (E): HA 4.151 4.151 4.483 -0.332 RESID 100 (E): C 176.070 176.070 174.946 1.124 RESID 100 (E): CA 56.740 56.740 55.560 1.180 RESID 100 (E): CB 30.060 30.060 32.393 -2.333 RESID 100 (E): H 8.340 8.340 8.209 0.131 N HA C CA CB H RESID 3 (Q): 1.785 -0.115 ----- 1.171 0.305 -0.936 RESID 4 (C): -1.742 0.657 -1.465 -3.732 14.762 0.440 RESID 5 (E): -3.117 -0.237 -0.111 -0.065 0.091 0.248 RESID 6 (V): 3.844 0.095 -0.098 0.900 0.398 0.338 RESID 7 (E): -0.627 -0.233 -0.982 0.521 0.204 0.696 RESID 8 (A): -0.124 0.608 -0.057 -1.119 1.425 0.028 RESID 9 (A): -4.370 -0.055 0.668 0.294 1.090 -0.686 RESID 10 (V): 0.436 0.071 -0.019 -1.072 -0.042 0.319 RESID 11 (S): -2.622 -0.265 1.140 0.751 -1.033 -0.582 RESID 12 (G): 8.490 ----- 0.312 1.924 ----- 0.653 RESID 13 (G): -4.598 ----- 0.973 0.433 ----- 0.744 RESID 14 (H): 0.335 0.123 -0.800 -0.776 -1.810 0.748 RESID 15 (V): -1.734 0.128 -1.767 -1.441 -0.329 0.145 RESID 16 (T): -2.980 0.394 1.350 -1.449 0.855 -0.642 RESID 17 (L): -0.287 0.782 0.289 -0.061 -0.452 0.445 RESID 18 (Q): -5.615 -0.368 -0.295 -0.662 -0.695 -0.094 RESID 19 (G): -0.721 ----- -1.038 0.733 ----- 0.056 RESID 20 (V): -6.063 0.610 0.280 -1.255 1.772 -0.245 RESID 21 (I): -2.004 0.084 -1.030 -0.574 2.682 0.152 RESID 22 (T): -5.414 -0.320 -0.314 -1.053 0.788 -0.396 RESID 23 (A): -24.516 0.290 0.383 -0.257 1.630 0.954 RESID 24 (V): -9.153 0.086 -1.091 -1.513 0.523 -0.171 RESID 25 (R): -2.622 0.207 -2.164 -0.400 0.634 -0.080 RESID 26 (D): -4.294 -0.333 1.547 0.147 -0.567 -0.123 RESID 27 (G): -0.628 ----- -1.581 1.536 ----- 0.222 RESID 28 (A): -0.908 -0.109 0.772 0.055 -0.128 -0.171 RESID 29 (G): -1.168 ----- 1.866 2.686 ----- -1.076 RESID 30 (S): 3.107 0.962 -0.385 0.931 0.667 1.447 RESID 31 (Y): 1.415 0.915 0.289 -0.622 1.558 0.551 RESID 32 (K): 1.276 -0.200 -0.507 1.196 1.192 -0.433 RESID 33 (L): 1.172 0.095 -0.770 0.790 0.317 0.597 RESID 34 (A): 0.055 0.200 1.151 0.357 -1.406 -0.310 RESID 35 (V): 0.890 0.282 -0.995 -0.394 0.791 0.572 RESID 36 (D): -0.052 0.542 -0.361 0.152 1.242 0.008 RESID 37 (K): -4.791 -0.953 -0.360 -0.168 -1.233 0.584 RESID 38 (A): 1.491 -0.192 0.878 -0.299 0.109 -0.186 RESID 39 (G): -0.164 ----- -0.218 0.408 ----- -0.824 RESID 40 (A): 3.112 -0.151 0.065 0.461 -0.272 0.364 RESID 41 (A): -2.525 -0.018 -0.735 0.415 -0.225 0.255 RESID 42 (G): 0.058 ----- 0.979 0.017 ----- -0.015 RESID 43 (T): 4.549 -0.031 0.138 0.287 -0.482 0.206 RESID 44 (S): 5.096 0.072 -0.781 -0.386 -0.845 -0.117 RESID 45 (R): 1.561 0.848 -0.362 0.261 2.247 0.023 RESID 46 (I): -0.671 0.215 -0.023 -0.357 2.369 0.623 RESID 47 (K): -2.369 0.794 0.379 -0.403 0.904 0.016 RESID 48 (Q): -3.259 -0.014 -0.184 0.092 0.626 -0.023 RESID 49 (A): -0.510 -0.742 -0.321 -0.062 0.687 0.047 RESID 50 (G): -3.486 ----- -1.334 -0.541 ----- -1.721 RESID 51 (A): 1.007 0.433 1.601 -0.163 0.345 0.430 RESID 52 (F): -6.937 0.180 -1.072 0.684 -0.225 -0.671 RESID 53 (T): -0.303 0.222 -0.353 -0.330 2.277 1.999 RESID 54 (A): -1.725 -0.003 1.047 0.800 0.139 0.404 RESID 55 (I): 0.936 0.277 0.280 -1.488 -0.383 -0.821 RESID 56 (A): 2.392 -0.898 -0.169 1.917 0.023 0.738 RESID 57 (E): -6.224 -0.166 -0.356 0.560 -1.208 0.101 RESID 58 (Q): 2.301 -0.127 0.119 0.742 -1.373 0.449 RESID 59 (R): 1.010 -0.127 0.481 1.081 0.239 -0.092 RESID 60 (V): -0.911 -0.030 -0.237 0.423 0.264 -0.075 RESID 61 (T): -3.079 0.368 1.068 -0.967 0.468 -0.235 RESID 62 (V): -8.176 0.141 -0.738 -2.248 -0.249 -0.309 RESID 63 (G): -5.490 ----- -0.880 -1.132 ----- -0.651 RESID 64 (N): -2.472 -0.051 -2.048 1.636 0.615 0.993 RESID 65 (V): 4.347 -0.354 -0.539 1.788 -1.961 0.186 RESID 66 (V): 3.198 0.497 -0.274 -0.144 0.251 0.097 RESID 67 (L): -0.982 0.057 0.064 0.333 2.953 -0.017 RESID 68 (D): 0.963 0.010 0.608 1.745 -0.932 -0.092 RESID 69 (Y): -1.540 -0.039 0.053 -0.463 1.006 0.799 RESID 70 (S): -1.462 -0.119 0.695 -0.241 -0.861 -1.435 RESID 71 (S): 3.717 0.002 -0.592 0.471 -0.105 0.656 RESID 72 (A): 1.714 -0.102 1.174 0.984 0.290 0.161 RESID 73 (N): -1.802 0.568 -0.695 -0.693 1.261 -0.298 RESID 74 (R): -5.689 0.386 0.581 -0.030 3.228 0.555 RESID 75 (Y): -2.198 -0.169 -0.505 0.698 0.541 0.671 RESID 76 (A): -2.143 -0.085 0.992 0.588 0.093 -0.594 RESID 77 (A): -1.290 0.065 -0.949 0.815 1.201 0.435 RESID 78 (R): 3.573 -0.561 -0.708 -0.189 1.425 -0.311 RESID 79 (L): 4.845 0.106 -0.846 -0.261 -0.870 0.236 RESID 80 (D): -1.127 0.079 0.857 1.181 0.578 0.137 RESID 81 (V): -4.054 0.391 -0.379 -0.144 2.521 0.127 RESID 82 (S): -0.642 0.023 -0.513 0.289 0.164 0.240 RESID 83 (F): 0.166 -0.087 -0.549 0.037 1.519 0.227 RESID 84 (G): 0.745 ----- 0.142 0.579 ----- 0.253 RESID 85 (S): 0.781 -0.040 -0.869 0.807 -0.761 0.298 RESID 86 (V): -1.859 0.291 0.760 -0.399 0.613 0.496 RESID 87 (T): -4.756 0.231 0.881 -1.419 1.737 -0.104 RESID 88 (I): -2.458 0.112 1.126 -0.213 1.547 0.352 RESID 89 (Q): 1.511 0.177 0.536 -0.273 1.752 0.489 RESID 90 (C): 2.953 0.135 -0.169 -2.655 19.448 0.436 RESID 91 (N): -1.836 0.105 0.991 -0.467 1.964 0.331 RESID 92 (L): -1.465 -0.094 -0.074 -0.021 1.733 -0.056 RESID 93 (D): 1.622 0.290 0.181 -0.090 -0.968 0.588 RESID 94 (P): ----- -0.274 0.168 0.101 0.484 ----- RESID 95 (E): 0.620 0.052 1.594 0.307 -0.037 0.285 RESID 96 (T): 0.716 -0.297 -0.695 0.703 -0.124 0.048 RESID 97 (V): -1.187 -0.111 -1.637 -1.645 -1.100 -0.326 RESID 98 (K): 3.066 -0.012 -1.176 -0.255 3.587 -0.394 RESID 99 (L): 4.188 0.295 0.971 -2.547 1.790 -1.015 RESID 100 (E): 3.029 -0.332 1.124 1.180 -2.333 0.131 DATA CS_STAT_INFO N RMS: 4.007 ppm Count: 98 Average Difference: 0.887 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 109 Average Difference: -0.098 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 98 Average Difference: 0.085 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 99 Average Difference: 0.010 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 89 Average Difference: -0.819 +/- 2.769 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 98 Average Difference: -0.084 +/- 0.558 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 125.995 -2.915 RESID 2 (V): HA 4.678 4.678 4.234 0.444 RESID 2 (V): C 171.871 171.871 175.011 -3.140 RESID 2 (V): CA 59.500 59.500 61.746 -2.246 RESID 2 (V): CB 34.185 34.185 33.026 1.159 RESID 2 (V): H 8.041 8.041 8.668 -0.627 RESID 3 (Q): N 123.080 123.080 122.079 1.001 RESID 3 (Q): HA 4.660 4.660 4.721 -0.061 RESID 3 (Q): CA 54.109 54.109 53.703 0.406 RESID 3 (Q): CB 33.338 33.338 33.203 0.135 RESID 3 (Q): H 8.126 8.126 8.944 -0.818 RESID 4 (C): N 115.260 115.260 117.435 -2.175 RESID 4 (C): HA 5.676 5.676 5.316 0.360 RESID 4 (C): C 171.720 171.720 172.832 -1.112 RESID 4 (C): CA 53.402 53.402 56.951 -3.549 RESID 4 (C): CB 45.525 45.525 30.761 14.764 RESID 4 (C): H 8.909 8.909 8.519 0.390 RESID 5 (E): N 117.764 117.764 121.124 -3.360 RESID 5 (E): HA 4.479 4.479 4.754 -0.275 RESID 5 (E): C 174.088 174.088 174.629 -0.541 RESID 5 (E): CA 54.838 54.838 54.340 0.498 RESID 5 (E): CB 34.155 34.155 34.108 0.047 RESID 5 (E): H 8.580 8.580 8.987 -0.407 RESID 6 (V): N 120.471 120.471 114.841 5.630 RESID 6 (V): HA 4.427 4.427 4.461 -0.034 RESID 6 (V): C 174.211 174.211 174.775 -0.564 RESID 6 (V): CA 61.540 61.540 59.815 1.725 RESID 6 (V): CB 32.618 32.618 34.654 -2.036 RESID 6 (V): H 8.588 8.588 8.274 0.314 RESID 7 (E): N 125.816 125.816 123.739 2.077 RESID 7 (E): HA 4.548 4.548 4.785 -0.237 RESID 7 (E): C 174.194 174.194 174.577 -0.383 RESID 7 (E): CA 54.524 54.524 54.609 -0.085 RESID 7 (E): CB 33.291 33.291 34.631 -1.340 RESID 7 (E): H 8.820 8.820 8.995 -0.175 RESID 8 (A): N 122.882 122.882 123.874 -0.992 RESID 8 (A): HA 5.238 5.238 4.682 0.556 RESID 8 (A): C 175.557 175.557 175.662 -0.105 RESID 8 (A): CA 49.950 49.950 51.092 -1.142 RESID 8 (A): CB 22.730 22.730 21.228 1.502 RESID 8 (A): H 8.410 8.410 8.572 -0.162 RESID 9 (A): N 124.110 124.110 128.567 -4.457 RESID 9 (A): HA 4.691 4.691 4.725 -0.034 RESID 9 (A): C 176.300 176.300 175.696 0.604 RESID 9 (A): CA 50.825 50.825 50.437 0.388 RESID 9 (A): CB 21.240 21.240 20.189 1.051 RESID 9 (A): H 8.407 8.407 9.104 -0.697 RESID 10 (V): N 126.780 126.780 126.019 0.761 RESID 10 (V): HA 4.379 4.379 3.825 0.554 RESID 10 (V): C 175.717 175.717 175.468 0.249 RESID 10 (V): CA 61.580 61.580 63.331 -1.750 RESID 10 (V): CB 32.209 32.209 31.761 0.449 RESID 10 (V): H 8.860 8.860 8.531 0.329 RESID 11 (S): N 120.868 120.868 123.431 -2.563 RESID 11 (S): HA 4.448 4.448 4.541 -0.093 RESID 11 (S): C 175.498 175.498 174.019 1.479 RESID 11 (S): CA 57.590 57.590 56.358 1.232 RESID 11 (S): CB 64.000 64.000 64.766 -0.766 RESID 11 (S): H 8.478 8.478 8.638 -0.160 RESID 12 (G): N 116.896 116.896 108.559 8.337 RESID 12 (G): C 174.994 174.994 174.677 0.317 RESID 12 (G): CA 47.515 47.515 46.098 1.417 RESID 12 (G): H 9.120 9.120 8.464 0.656 RESID 13 (G): N 108.984 108.984 113.129 -4.145 RESID 13 (G): C 174.440 174.440 173.547 0.893 RESID 13 (G): CA 45.383 45.383 45.495 -0.112 RESID 13 (G): H 8.816 8.816 8.323 0.493 RESID 14 (H): N 118.737 118.737 116.796 1.941 RESID 14 (H): HA 5.458 5.458 5.442 0.016 RESID 14 (H): C 172.243 172.243 172.824 -0.581 RESID 14 (H): CA 54.905 54.905 54.002 0.903 RESID 14 (H): CB 32.311 32.311 32.317 -0.006 RESID 14 (H): H 8.084 8.084 7.424 0.660 RESID 15 (V): N 120.204 120.204 125.414 -5.210 RESID 15 (V): HA 4.932 4.932 4.603 0.329 RESID 15 (V): C 172.314 172.314 174.504 -2.190 RESID 15 (V): CA 58.540 58.540 59.752 -1.212 RESID 15 (V): CB 34.285 34.285 33.608 0.677 RESID 15 (V): H 9.369 9.369 8.900 0.469 RESID 16 (T): N 123.685 123.685 126.751 -3.066 RESID 16 (T): HA 5.220 5.220 4.692 0.528 RESID 16 (T): C 174.478 174.478 172.932 1.546 RESID 16 (T): CA 61.481 61.481 62.561 -1.080 RESID 16 (T): CB 70.017 70.017 69.309 0.708 RESID 16 (T): H 8.604 8.604 9.182 -0.579 RESID 17 (L): N 128.958 128.958 129.374 -0.416 RESID 17 (L): HA 5.407 5.407 4.826 0.581 RESID 17 (L): C 174.481 174.481 174.377 0.104 RESID 17 (L): CA 53.999 53.999 53.968 0.031 RESID 17 (L): CB 44.108 44.108 45.291 -1.183 RESID 17 (L): H 9.627 9.627 9.309 0.318 RESID 18 (Q): N 115.227 115.227 121.604 -6.377 RESID 18 (Q): HA 4.465 4.465 5.563 -1.098 RESID 18 (Q): C 174.042 174.042 174.937 -0.895 RESID 18 (Q): CA 53.725 53.725 54.100 -0.375 RESID 18 (Q): CB 31.767 31.767 33.859 -2.092 RESID 18 (Q): H 8.243 8.243 9.018 -0.774 RESID 19 (G): N 107.795 107.795 107.245 0.550 RESID 19 (G): C 172.005 172.005 172.298 -0.293 RESID 19 (G): CA 44.485 44.485 43.878 0.607 RESID 19 (G): H 9.100 9.100 8.929 0.171 RESID 20 (V): N 120.951 120.951 127.500 -6.549 RESID 20 (V): HA 4.634 4.634 4.108 0.526 RESID 20 (V): C 175.670 175.670 175.020 0.650 RESID 20 (V): CA 61.380 61.380 62.141 -0.761 RESID 20 (V): CB 33.990 33.990 32.797 1.193 RESID 20 (V): H 8.859 8.859 8.653 0.206 RESID 21 (I): N 129.511 129.511 130.343 -0.832 RESID 21 (I): HA 4.443 4.443 4.564 -0.121 RESID 21 (I): C 174.567 174.567 175.594 -1.027 RESID 21 (I): CA 59.883 59.883 60.031 -0.147 RESID 21 (I): CB 41.152 41.152 39.101 2.051 RESID 21 (I): H 9.304 9.304 9.211 0.093 RESID 22 (T): N 120.311 120.311 125.422 -5.111 RESID 22 (T): HA 4.479 4.479 4.909 -0.430 RESID 22 (T): C 172.996 172.996 173.442 -0.446 RESID 22 (T): CA 61.647 61.647 62.716 -1.069 RESID 22 (T): CB 70.230 70.230 69.574 0.656 RESID 22 (T): H 8.063 8.063 8.606 -0.543 RESID 23 (A): N 104.959 104.959 129.310 -24.351 RESID 23 (A): HA 5.056 5.056 4.770 0.286 RESID 23 (A): C 177.722 177.722 177.238 0.484 RESID 23 (A): CA 49.963 49.963 50.240 -0.277 RESID 23 (A): CB 22.915 22.915 21.395 1.520 RESID 23 (A): H 9.764 9.764 8.766 0.998 RESID 24 (V): N 113.370 113.370 122.482 -9.112 RESID 24 (V): HA 4.083 4.083 3.958 0.125 RESID 24 (V): C 174.539 174.539 175.183 -0.644 RESID 24 (V): CA 62.339 62.339 63.925 -1.586 RESID 24 (V): CB 31.933 31.933 31.510 0.423 RESID 24 (V): H 8.239 8.239 8.378 -0.139 RESID 25 (R): N 116.002 116.002 118.406 -2.404 RESID 25 (R): HA 4.740 4.740 4.520 0.220 RESID 25 (R): C 172.797 172.797 174.443 -1.646 RESID 25 (R): CA 53.284 53.284 53.941 -0.657 RESID 25 (R): CB 33.542 33.542 33.024 0.518 RESID 25 (R): H 7.308 7.308 7.755 -0.447 RESID 26 (D): N 118.075 118.075 122.884 -4.809 RESID 26 (D): HA 4.665 4.665 4.689 -0.024 RESID 26 (D): C 177.721 177.721 176.380 1.341 RESID 26 (D): CA 53.911 53.911 55.057 -1.146 RESID 26 (D): CB 41.143 41.143 41.081 0.062 RESID 26 (D): H 8.301 8.301 8.437 -0.136 RESID 27 (G): N 106.966 106.966 111.232 -4.266 RESID 27 (G): C 170.472 170.472 172.042 -1.570 RESID 27 (G): CA 46.213 46.213 45.790 0.423 RESID 27 (G): H 8.276 8.276 8.757 -0.481 RESID 28 (A): N 122.805 122.805 122.405 0.400 RESID 28 (A): HA 4.898 4.898 5.102 -0.204 RESID 28 (A): C 176.720 176.720 175.472 1.248 RESID 28 (A): CA 50.756 50.756 50.882 -0.126 RESID 28 (A): CB 21.482 21.482 21.476 0.007 RESID 28 (A): H 8.065 8.065 8.196 -0.131 RESID 29 (G): N 106.538 106.538 107.189 -0.651 RESID 29 (G): C 172.866 172.866 170.803 2.063 RESID 29 (G): CA 45.538 45.538 43.089 2.449 RESID 29 (G): H 7.654 7.654 8.649 -0.995 RESID 30 (S): N 116.216 116.216 112.973 3.243 RESID 30 (S): HA 5.564 5.564 4.559 1.005 RESID 30 (S): C 172.216 172.216 172.527 -0.311 RESID 30 (S): CA 57.505 57.505 56.648 0.857 RESID 30 (S): CB 66.321 66.321 65.838 0.483 RESID 30 (S): H 9.185 9.185 7.632 1.553 RESID 31 (Y): N 118.467 118.467 116.997 1.470 RESID 31 (Y): HA 6.035 6.035 5.065 0.970 RESID 31 (Y): C 174.138 174.138 173.822 0.316 RESID 31 (Y): CA 55.806 55.806 56.387 -0.581 RESID 31 (Y): CB 43.091 43.091 41.419 1.672 RESID 31 (Y): H 9.215 9.215 8.646 0.569 RESID 32 (K): N 121.086 121.086 120.150 0.936 RESID 32 (K): HA 4.772 4.772 4.943 -0.171 RESID 32 (K): C 173.750 173.750 174.314 -0.564 RESID 32 (K): CA 56.495 56.495 55.175 1.320 RESID 32 (K): CB 35.800 35.800 34.551 1.249 RESID 32 (K): H 8.904 8.904 9.358 -0.454 RESID 33 (L): N 128.296 128.296 127.262 1.034 RESID 33 (L): HA 5.329 5.329 5.167 0.162 RESID 33 (L): C 173.389 173.389 174.169 -0.780 RESID 33 (L): CA 53.547 53.547 52.855 0.692 RESID 33 (L): CB 45.460 45.460 45.012 0.448 RESID 33 (L): H 9.663 9.663 8.997 0.666 RESID 34 (A): N 129.791 129.791 129.755 0.036 RESID 34 (A): HA 5.419 5.419 5.426 -0.007 RESID 34 (A): C 176.313 176.313 175.464 0.849 RESID 34 (A): CA 50.605 50.605 50.326 0.279 RESID 34 (A): CB 21.237 21.237 22.728 -1.491 RESID 34 (A): H 9.044 9.044 9.328 -0.284 RESID 35 (V): N 124.532 124.532 122.835 1.697 RESID 35 (V): HA 4.844 4.844 4.611 0.233 RESID 35 (V): C 173.511 173.511 174.508 -0.997 RESID 35 (V): CA 61.113 61.113 60.369 0.744 RESID 35 (V): CB 35.152 35.152 34.163 0.989 RESID 35 (V): H 9.332 9.332 8.946 0.386 RESID 36 (D): N 127.077 127.077 126.915 0.162 RESID 36 (D): HA 5.560 5.560 5.249 0.311 RESID 36 (D): C 174.146 174.146 174.392 -0.246 RESID 36 (D): CA 53.219 53.219 53.082 0.137 RESID 36 (D): CB 44.387 44.387 43.278 1.109 RESID 36 (D): H 9.169 9.169 9.291 -0.122 RESID 37 (K): N 122.568 122.568 127.461 -4.893 RESID 37 (K): HA 4.673 4.673 5.605 -0.932 RESID 37 (K): C 173.710 173.710 174.451 -0.741 RESID 37 (K): CA 54.410 54.410 54.469 -0.059 RESID 37 (K): CB 34.907 34.907 36.137 -1.230 RESID 37 (K): H 8.665 8.665 9.128 -0.463 RESID 38 (A): N 130.221 130.221 128.517 1.704 RESID 38 (A): HA 4.983 4.983 5.234 -0.251 RESID 38 (A): C 176.141 176.141 175.066 1.075 RESID 38 (A): CA 51.093 51.093 51.260 -0.167 RESID 38 (A): CB 21.778 21.778 22.214 -0.436 RESID 38 (A): H 8.798 8.798 9.107 -0.309 RESID 39 (G): N 109.328 109.328 109.814 -0.486 RESID 39 (G): C 174.208 174.208 174.194 0.014 RESID 39 (G): CA 44.645 44.645 44.862 -0.217 RESID 39 (G): H 7.851 7.851 8.442 -0.591 RESID 40 (A): N 125.088 125.088 122.515 2.573 RESID 40 (A): HA 4.051 4.051 4.221 -0.170 RESID 40 (A): C 178.917 178.917 178.175 0.742 RESID 40 (A): CA 54.841 54.841 54.775 0.066 RESID 40 (A): CB 18.293 18.293 18.513 -0.220 RESID 40 (A): H 8.766 8.766 8.730 0.036 RESID 41 (A): N 117.569 117.569 119.503 -1.934 RESID 41 (A): HA 4.419 4.419 4.416 0.003 RESID 41 (A): C 177.136 177.136 177.317 -0.181 RESID 41 (A): CA 51.929 51.929 51.454 0.475 RESID 41 (A): CB 18.774 18.774 18.633 0.141 RESID 41 (A): H 8.300 8.300 7.982 0.318 RESID 42 (G): N 106.796 106.796 107.540 -0.744 RESID 42 (G): C 173.379 173.379 172.626 0.753 RESID 42 (G): CA 44.336 44.336 44.295 0.041 RESID 42 (G): H 7.577 7.577 7.622 -0.045 RESID 43 (T): N 116.541 116.541 111.325 5.216 RESID 43 (T): HA 5.263 5.263 5.179 0.084 RESID 43 (T): C 174.244 174.244 173.713 0.531 RESID 43 (T): CA 61.137 61.137 60.338 0.799 RESID 43 (T): CB 70.759 70.759 70.858 -0.099 RESID 43 (T): H 8.526 8.526 8.247 0.279 RESID 44 (S): N 120.903 120.903 119.229 1.674 RESID 44 (S): HA 4.759 4.759 4.747 0.012 RESID 44 (S): C 172.241 172.241 172.500 -0.259 RESID 44 (S): CA 57.340 57.340 57.364 -0.024 RESID 44 (S): CB 65.568 65.568 65.846 -0.278 RESID 44 (S): H 8.904 8.904 9.148 -0.244 RESID 45 (R): N 124.546 124.546 128.471 -3.925 RESID 45 (R): HA 5.489 5.489 5.017 0.472 RESID 45 (R): C 175.520 175.520 175.749 -0.229 RESID 45 (R): CA 55.101 55.101 55.412 -0.311 RESID 45 (R): CB 32.760 32.760 31.105 1.655 RESID 45 (R): H 8.579 8.579 8.622 -0.043 RESID 46 (I): N 127.920 127.920 129.454 -1.534 RESID 46 (I): HA 4.460 4.460 4.316 0.144 RESID 46 (I): C 174.450 174.450 174.510 -0.060 RESID 46 (I): CA 60.220 60.220 60.473 -0.253 RESID 46 (I): CB 41.290 41.290 40.182 1.108 RESID 46 (I): H 9.344 9.344 9.271 0.073 RESID 47 (K): N 126.061 126.061 127.631 -1.570 RESID 47 (K): HA 5.514 5.514 4.862 0.652 RESID 47 (K): C 175.790 175.790 175.510 0.280 RESID 47 (K): CA 54.870 54.870 55.073 -0.203 RESID 47 (K): CB 35.386 35.386 34.700 0.686 RESID 47 (K): H 8.734 8.734 8.650 0.084 RESID 48 (Q): N 122.633 122.633 123.532 -0.899 RESID 48 (Q): HA 4.669 4.669 4.676 -0.007 RESID 48 (Q): C 173.659 173.659 173.874 -0.215 RESID 48 (Q): CA 54.895 54.895 55.298 -0.403 RESID 48 (Q): CB 33.072 33.072 32.387 0.685 RESID 48 (Q): H 9.228 9.228 9.152 0.076 RESID 49 (A): N 125.634 125.634 125.983 -0.349 RESID 49 (A): HA 4.544 4.544 5.410 -0.866 RESID 49 (A): C 175.881 175.881 176.403 -0.522 RESID 49 (A): CA 50.993 50.993 50.813 0.180 RESID 49 (A): CB 22.620 22.620 21.699 0.921 RESID 49 (A): H 8.557 8.557 8.547 0.010 RESID 50 (G): N 105.483 105.483 108.626 -3.143 RESID 50 (G): C 170.217 170.217 171.544 -1.327 RESID 50 (G): CA 45.670 45.670 46.146 -0.476 RESID 50 (G): H 6.865 6.865 8.247 -1.382 RESID 51 (A): N 122.908 122.908 121.816 1.092 RESID 51 (A): HA 5.265 5.265 4.763 0.502 RESID 51 (A): C 176.793 176.793 175.222 1.571 RESID 51 (A): CA 50.736 50.736 50.917 -0.181 RESID 51 (A): CB 21.840 21.840 21.503 0.337 RESID 51 (A): H 8.522 8.522 8.137 0.385 RESID 52 (F): N 115.156 115.156 121.616 -6.460 RESID 52 (F): HA 5.106 5.106 4.927 0.179 RESID 52 (F): C 172.832 172.832 173.579 -0.747 RESID 52 (F): CA 56.890 56.890 56.580 0.310 RESID 52 (F): CB 42.428 42.428 43.089 -0.660 RESID 52 (F): H 8.191 8.191 8.617 -0.426 RESID 53 (T): N 116.180 116.180 117.486 -1.306 RESID 53 (T): HA 4.631 4.631 4.437 0.194 RESID 53 (T): C 172.769 172.769 173.095 -0.326 RESID 53 (T): CA 61.610 61.610 61.426 0.184 RESID 53 (T): CB 70.736 70.736 68.829 1.907 RESID 53 (T): H 8.650 8.650 6.775 1.875 RESID 54 (A): N 127.969 127.969 128.746 -0.777 RESID 54 (A): HA 4.748 4.748 4.753 -0.005 RESID 54 (A): C 176.369 176.369 174.955 1.414 RESID 54 (A): CA 51.397 51.397 50.342 1.055 RESID 54 (A): CB 22.010 22.010 22.489 -0.479 RESID 54 (A): H 9.353 9.353 8.987 0.366 RESID 55 (I): N 123.326 123.326 121.604 1.722 RESID 55 (I): HA 4.391 4.391 4.231 0.160 RESID 55 (I): C 176.079 176.079 175.554 0.525 RESID 55 (I): CA 59.138 59.138 59.527 -0.389 RESID 55 (I): CB 39.451 39.451 40.553 -1.102 RESID 55 (I): H 7.856 7.856 8.643 -0.787 RESID 56 (A): N 130.280 130.280 128.776 1.504 RESID 56 (A): HA 3.493 3.493 4.411 -0.918 RESID 56 (A): C 177.405 177.405 177.743 -0.338 RESID 56 (A): CA 54.156 54.156 52.167 1.989 RESID 56 (A): CB 18.871 18.871 18.738 0.133 RESID 56 (A): H 9.104 9.104 8.750 0.354 RESID 57 (E): N 113.081 113.081 119.244 -6.163 RESID 57 (E): HA 3.614 3.614 3.769 -0.155 RESID 57 (E): C 174.959 174.959 175.230 -0.271 RESID 57 (E): CA 58.080 58.080 57.547 0.533 RESID 57 (E): CB 27.141 27.141 28.330 -1.189 RESID 57 (E): H 9.007 9.007 9.055 -0.048 RESID 58 (Q): N 119.796 119.796 118.257 1.539 RESID 58 (Q): HA 4.519 4.519 4.594 -0.075 RESID 58 (Q): C 175.217 175.217 174.829 0.388 RESID 58 (Q): CA 54.379 54.379 54.013 0.366 RESID 58 (Q): CB 30.102 30.102 31.172 -1.070 RESID 58 (Q): H 8.061 8.061 7.818 0.243 RESID 59 (R): N 124.810 124.810 122.799 2.011 RESID 59 (R): HA 4.286 4.286 4.442 -0.156 RESID 59 (R): C 176.396 176.396 176.010 0.386 RESID 59 (R): CA 56.810 56.810 55.585 1.225 RESID 59 (R): CB 30.906 30.906 30.616 0.290 RESID 59 (R): H 8.486 8.486 8.560 -0.074 RESID 60 (V): N 127.238 127.238 127.659 -0.421 RESID 60 (V): HA 4.319 4.319 4.374 -0.055 RESID 60 (V): C 174.543 174.543 174.947 -0.404 RESID 60 (V): CA 61.227 61.227 60.966 0.261 RESID 60 (V): CB 34.177 34.177 34.098 0.079 RESID 60 (V): H 9.033 9.033 9.096 -0.063 RESID 61 (T): N 120.913 120.913 124.067 -3.154 RESID 61 (T): HA 5.096 5.096 4.620 0.476 RESID 61 (T): C 174.645 174.645 173.666 0.979 RESID 61 (T): CA 60.686 60.686 62.564 -1.878 RESID 61 (T): CB 69.710 69.710 69.348 0.362 RESID 61 (T): H 8.340 8.340 8.596 -0.256 RESID 62 (V): N 117.650 117.650 125.976 -8.326 RESID 62 (V): HA 4.294 4.294 4.161 0.133 RESID 62 (V): C 174.530 174.530 175.116 -0.586 RESID 62 (V): CA 58.641 58.641 61.002 -2.361 RESID 62 (V): CB 34.263 34.263 34.869 -0.606 RESID 62 (V): H 8.658 8.658 8.987 -0.329 RESID 63 (G): N 107.924 107.924 113.959 -6.035 RESID 63 (G): C 172.475 172.475 173.625 -1.150 RESID 63 (G): CA 43.668 43.668 44.630 -0.962 RESID 63 (G): H 7.857 7.857 8.635 -0.778 RESID 64 (N): N 116.073 116.073 120.768 -4.695 RESID 64 (N): HA 4.530 4.530 4.816 -0.286 RESID 64 (N): C 173.307 173.307 174.419 -1.112 RESID 64 (N): CA 55.380 55.380 53.746 1.633 RESID 64 (N): CB 39.159 39.159 39.053 0.106 RESID 64 (N): H 8.933 8.933 8.341 0.592 RESID 65 (V): N 126.612 126.612 126.345 0.267 RESID 65 (V): HA 4.238 4.238 4.347 -0.109 RESID 65 (V): C 173.538 173.538 174.480 -0.942 RESID 65 (V): CA 61.970 61.970 60.547 1.423 RESID 65 (V): CB 33.829 33.829 34.569 -0.740 RESID 65 (V): H 8.548 8.548 8.998 -0.450 RESID 66 (V): N 127.886 127.886 127.794 0.092 RESID 66 (V): HA 4.990 4.990 4.432 0.558 RESID 66 (V): C 175.271 175.271 175.591 -0.320 RESID 66 (V): CA 61.360 61.360 61.944 -0.584 RESID 66 (V): CB 32.923 32.923 32.435 0.488 RESID 66 (V): H 8.364 8.364 8.472 -0.108 RESID 67 (L): N 126.454 126.454 127.635 -1.181 RESID 67 (L): HA 4.955 4.955 4.738 0.217 RESID 67 (L): C 176.547 176.547 176.292 0.255 RESID 67 (L): CA 52.492 52.492 52.015 0.477 RESID 67 (L): CB 46.685 46.685 43.215 3.470 RESID 67 (L): H 9.050 9.050 9.047 0.003 RESID 68 (D): N 119.799 119.799 119.193 0.606 RESID 68 (D): HA 4.609 4.609 4.591 0.018 RESID 68 (D): C 176.247 176.247 175.788 0.459 RESID 68 (D): CA 55.492 55.492 53.806 1.686 RESID 68 (D): CB 40.566 40.566 41.257 -0.691 RESID 68 (D): H 8.722 8.722 8.612 0.110 RESID 69 (Y): N 123.398 123.398 125.572 -2.174 RESID 69 (Y): HA 4.651 4.651 4.581 0.070 RESID 69 (Y): C 174.253 174.253 174.068 0.185 RESID 69 (Y): CA 57.767 57.767 58.611 -0.845 RESID 69 (Y): CB 40.067 40.067 38.659 1.408 RESID 69 (Y): H 8.603 8.603 8.147 0.456 RESID 70 (S): N 121.308 121.308 122.380 -1.072 RESID 70 (S): HA 4.059 4.059 4.220 -0.161 RESID 70 (S): C 174.851 174.851 174.209 0.642 RESID 70 (S): CA 56.341 56.341 56.940 -0.599 RESID 70 (S): CB 64.634 64.634 65.787 -1.153 RESID 70 (S): H 6.749 6.749 8.394 -1.645 RESID 71 (S): N 122.764 122.764 120.504 2.260 RESID 71 (S): HA 4.221 4.221 4.312 -0.091 RESID 71 (S): C 174.098 174.098 175.386 -1.288 RESID 71 (S): CA 60.326 60.326 60.473 -0.147 RESID 71 (S): CB 62.814 62.814 63.084 -0.270 RESID 71 (S): H 8.907 8.907 8.378 0.529 RESID 72 (A): N 122.199 122.199 120.657 1.542 RESID 72 (A): HA 4.320 4.320 4.429 -0.109 RESID 72 (A): C 177.749 177.749 176.878 0.871 RESID 72 (A): CA 52.283 52.283 51.469 0.814 RESID 72 (A): CB 18.950 18.950 18.349 0.601 RESID 72 (A): H 7.869 7.869 7.968 -0.099 RESID 73 (N): N 116.297 116.297 117.109 -0.812 RESID 73 (N): HA 5.076 5.076 4.585 0.491 RESID 73 (N): C 173.794 173.794 174.560 -0.766 RESID 73 (N): CA 51.612 51.612 52.370 -0.758 RESID 73 (N): CB 40.647 40.647 39.503 1.144 RESID 73 (N): H 7.265 7.265 7.446 -0.181 RESID 74 (R): N 118.937 118.937 122.554 -3.617 RESID 74 (R): HA 4.684 4.684 4.419 0.265 RESID 74 (R): C 174.943 174.943 174.280 0.663 RESID 74 (R): CA 54.523 54.523 54.259 0.264 RESID 74 (R): CB 32.331 32.331 29.970 2.361 RESID 74 (R): H 8.529 8.529 8.191 0.338 RESID 75 (Y): N 122.282 122.282 124.258 -1.976 RESID 75 (Y): HA 5.159 5.159 5.256 -0.097 RESID 75 (Y): C 173.593 173.593 174.275 -0.682 RESID 75 (Y): CA 57.080 57.080 56.417 0.663 RESID 75 (Y): CB 41.202 41.202 40.454 0.748 RESID 75 (Y): H 8.691 8.691 8.320 0.371 RESID 76 (A): N 122.606 122.606 125.252 -2.646 RESID 76 (A): HA 4.788 4.788 4.890 -0.102 RESID 76 (A): C 175.765 175.765 174.827 0.938 RESID 76 (A): CA 50.543 50.543 49.871 0.672 RESID 76 (A): CB 23.070 23.070 22.883 0.187 RESID 76 (A): H 8.688 8.688 9.311 -0.623 RESID 77 (A): N 119.325 119.325 120.580 -1.255 RESID 77 (A): HA 5.488 5.488 5.397 0.091 RESID 77 (A): C 174.473 174.473 175.422 -0.949 RESID 77 (A): CA 51.813 51.813 51.076 0.737 RESID 77 (A): CB 24.137 24.137 22.989 1.148 RESID 77 (A): H 8.584 8.584 8.228 0.356 RESID 78 (R): N 122.822 122.822 119.085 3.737 RESID 78 (R): HA 4.938 4.938 5.456 -0.518 RESID 78 (R): C 173.170 173.170 173.863 -0.693 RESID 78 (R): CA 54.890 54.890 55.243 -0.353 RESID 78 (R): CB 34.467 34.467 32.836 1.631 RESID 78 (R): H 8.807 8.807 9.133 -0.326 RESID 79 (L): N 130.548 130.548 125.844 4.704 RESID 79 (L): HA 5.440 5.440 5.259 0.181 RESID 79 (L): C 173.434 173.434 174.398 -0.964 RESID 79 (L): CA 53.186 53.186 53.443 -0.257 RESID 79 (L): CB 45.369 45.369 45.999 -0.630 RESID 79 (L): H 9.055 9.055 8.772 0.283 RESID 80 (D): N 125.928 125.928 127.156 -1.228 RESID 80 (D): HA 5.480 5.480 5.393 0.087 RESID 80 (D): C 175.805 175.805 174.925 0.880 RESID 80 (D): CA 53.794 53.794 52.756 1.038 RESID 80 (D): CB 44.119 44.119 43.733 0.386 RESID 80 (D): H 9.251 9.251 9.128 0.123 RESID 81 (V): N 123.295 123.295 127.314 -4.019 RESID 81 (V): HA 4.843 4.843 4.460 0.383 RESID 81 (V): C 174.136 174.136 174.503 -0.367 RESID 81 (V): CA 61.438 61.438 61.600 -0.162 RESID 81 (V): CB 35.299 35.299 32.718 2.581 RESID 81 (V): H 8.947 8.947 8.855 0.092 RESID 82 (S): N 122.698 122.698 123.222 -0.524 RESID 82 (S): HA 5.380 5.380 5.325 0.055 RESID 82 (S): C 173.016 173.016 173.542 -0.526 RESID 82 (S): CA 57.195 57.195 57.013 0.182 RESID 82 (S): CB 64.477 64.477 64.247 0.230 RESID 82 (S): H 9.026 9.026 8.780 0.246 RESID 83 (F): N 127.305 127.305 126.925 0.380 RESID 83 (F): HA 4.781 4.781 4.832 -0.051 RESID 83 (F): C 174.741 174.741 175.235 -0.494 RESID 83 (F): CA 57.376 57.376 57.704 -0.328 RESID 83 (F): CB 42.094 42.094 40.590 1.504 RESID 83 (F): H 9.012 9.012 8.788 0.224 RESID 84 (G): N 117.337 117.337 116.907 0.430 RESID 84 (G): C 175.295 175.295 174.997 0.298 RESID 84 (G): CA 47.086 47.086 46.612 0.474 RESID 84 (G): H 8.784 8.784 8.463 0.321 RESID 85 (S): N 120.553 120.553 119.265 1.288 RESID 85 (S): HA 4.383 4.383 4.472 -0.089 RESID 85 (S): C 173.796 173.796 174.499 -0.703 RESID 85 (S): CA 59.095 59.095 58.591 0.504 RESID 85 (S): CB 63.360 63.360 63.896 -0.536 RESID 85 (S): H 8.687 8.687 8.342 0.345 RESID 86 (V): N 121.297 121.297 123.022 -1.725 RESID 86 (V): HA 4.504 4.504 4.351 0.153 RESID 86 (V): C 174.888 174.888 174.113 0.775 RESID 86 (V): CA 61.610 61.610 61.444 0.166 RESID 86 (V): CB 34.210 34.210 33.527 0.683 RESID 86 (V): H 7.963 7.963 7.422 0.541 RESID 87 (T): N 119.631 119.631 123.799 -4.168 RESID 87 (T): HA 5.551 5.551 5.430 0.121 RESID 87 (T): C 174.271 174.271 173.361 0.910 RESID 87 (T): CA 60.550 60.550 61.373 -0.823 RESID 87 (T): CB 71.350 71.350 70.109 1.241 RESID 87 (T): H 8.302 8.302 8.392 -0.090 RESID 88 (I): N 118.811 118.811 122.964 -4.153 RESID 88 (I): HA 4.858 4.858 4.759 0.099 RESID 88 (I): C 174.300 174.300 172.782 1.518 RESID 88 (I): CA 59.380 59.380 59.340 0.040 RESID 88 (I): CB 43.170 43.170 41.744 1.426 RESID 88 (I): H 8.986 8.986 8.823 0.163 RESID 89 (Q): N 120.806 120.806 118.337 2.469 RESID 89 (Q): HA 5.814 5.814 5.763 0.051 RESID 89 (Q): C 175.021 175.021 174.760 0.261 RESID 89 (Q): CA 54.171 54.171 54.472 -0.301 RESID 89 (Q): CB 34.262 34.262 32.842 1.420 RESID 89 (Q): H 8.481 8.481 8.361 0.120 RESID 90 (C): N 118.531 118.531 117.555 0.976 RESID 90 (C): HA 5.010 5.010 4.898 0.112 RESID 90 (C): C 172.402 172.402 172.858 -0.456 RESID 90 (C): CA 54.874 54.874 56.868 -1.994 RESID 90 (C): CB 50.267 50.267 31.299 18.968 RESID 90 (C): H 9.151 9.151 8.759 0.392 RESID 91 (N): N 116.449 116.449 117.782 -1.333 RESID 91 (N): HA 5.615 5.615 5.547 0.068 RESID 91 (N): C 174.994 174.994 174.063 0.931 RESID 91 (N): CA 52.484 52.484 52.208 0.276 RESID 91 (N): CB 43.331 43.331 41.525 1.806 RESID 91 (N): H 8.791 8.791 8.152 0.639 RESID 92 (L): N 123.391 123.391 121.489 1.902 RESID 92 (L): HA 4.286 4.286 4.427 -0.141 RESID 92 (L): C 176.188 176.188 176.437 -0.249 RESID 92 (L): CA 54.863 54.863 54.544 0.319 RESID 92 (L): CB 45.064 45.064 43.635 1.429 RESID 92 (L): H 8.597 8.597 8.768 -0.171 RESID 93 (D): N 129.020 129.020 126.930 2.090 RESID 93 (D): HA 5.160 5.160 4.864 0.296 RESID 93 (D): C 175.761 175.761 175.670 0.091 RESID 93 (D): CA 50.948 50.948 50.923 0.025 RESID 93 (D): CB 41.136 41.136 42.076 -0.940 RESID 93 (D): H 9.146 9.146 8.690 0.456 RESID 94 (P): HA 4.304 4.304 4.811 -0.507 RESID 94 (P): C 178.637 178.637 178.173 0.464 RESID 94 (P): CA 64.830 64.830 64.701 0.129 RESID 94 (P): CB 32.579 32.579 32.182 0.397 RESID 95 (E): N 116.747 116.747 116.179 0.568 RESID 95 (E): HA 4.223 4.223 4.367 -0.144 RESID 95 (E): C 177.994 177.994 177.665 0.329 RESID 95 (E): CA 57.773 57.773 57.395 0.378 RESID 95 (E): CB 29.084 29.084 29.386 -0.302 RESID 95 (E): H 8.358 8.358 8.141 0.217 RESID 96 (T): N 109.182 109.182 109.733 -0.551 RESID 96 (T): HA 4.169 4.169 4.363 -0.194 RESID 96 (T): C 175.238 175.238 175.382 -0.144 RESID 96 (T): CA 63.038 63.038 62.809 0.229 RESID 96 (T): CB 69.640 69.640 69.363 0.277 RESID 96 (T): H 7.951 7.951 8.116 -0.165 RESID 97 (V): N 121.118 121.118 120.164 0.954 RESID 97 (V): HA 3.770 3.770 3.839 -0.069 RESID 97 (V): C 174.851 174.851 176.276 -1.425 RESID 97 (V): CA 63.272 63.272 64.520 -1.248 RESID 97 (V): CB 30.627 30.627 31.566 -0.938 RESID 97 (V): H 7.175 7.175 7.371 -0.196 RESID 98 (K): N 123.245 123.245 121.634 1.611 RESID 98 (K): HA 4.385 4.385 4.249 0.136 RESID 98 (K): C 175.612 175.612 176.397 -0.785 RESID 98 (K): CA 55.812 55.812 56.787 -0.975 RESID 98 (K): CB 33.804 33.804 30.526 3.278 RESID 98 (K): H 7.712 7.712 7.902 -0.190 RESID 99 (L): N 122.457 122.457 119.629 2.828 RESID 99 (L): HA 4.123 4.123 3.753 0.370 RESID 99 (L): C 177.160 177.160 176.753 0.407 RESID 99 (L): CA 55.309 55.309 58.354 -3.045 RESID 99 (L): CB 42.319 42.319 40.511 1.808 RESID 99 (L): H 8.110 8.110 9.260 -1.150 RESID 100 (E): N 120.800 120.800 118.484 2.316 RESID 100 (E): HA 4.151 4.151 4.394 -0.243 RESID 100 (E): C 176.070 176.070 175.181 0.889 RESID 100 (E): CA 56.740 56.740 56.436 0.304 RESID 100 (E): CB 30.060 30.060 31.574 -1.514 RESID 100 (E): H 8.340 8.340 8.589 -0.249 N HA C CA CB H RESID 3 (Q): 1.001 -0.061 ----- 0.406 0.135 -0.818 RESID 4 (C): -2.175 0.360 -1.112 -3.549 14.764 0.390 RESID 5 (E): -3.360 -0.275 -0.541 0.498 0.047 -0.407 RESID 6 (V): 5.630 -0.034 -0.564 1.725 -2.036 0.314 RESID 7 (E): 2.077 -0.237 -0.383 -0.085 -1.340 -0.175 RESID 8 (A): -0.992 0.556 -0.105 -1.142 1.502 -0.162 RESID 9 (A): -4.457 -0.034 0.604 0.388 1.051 -0.697 RESID 10 (V): 0.761 0.554 0.249 -1.750 0.449 0.329 RESID 11 (S): -2.563 -0.093 1.479 1.232 -0.766 -0.160 RESID 12 (G): 8.337 ----- 0.317 1.417 ----- 0.656 RESID 13 (G): -4.145 ----- 0.893 -0.112 ----- 0.493 RESID 14 (H): 1.941 0.016 -0.581 0.903 -0.006 0.660 RESID 15 (V): -5.210 0.329 -2.190 -1.212 0.677 0.469 RESID 16 (T): -3.066 0.528 1.546 -1.080 0.708 -0.579 RESID 17 (L): -0.416 0.581 0.104 0.031 -1.183 0.318 RESID 18 (Q): -6.377 -1.098 -0.895 -0.375 -2.092 -0.774 RESID 19 (G): 0.550 ----- -0.293 0.607 ----- 0.171 RESID 20 (V): -6.549 0.526 0.650 -0.761 1.193 0.206 RESID 21 (I): -0.832 -0.121 -1.027 -0.147 2.051 0.093 RESID 22 (T): -5.111 -0.430 -0.446 -1.069 0.656 -0.543 RESID 23 (A): -24.351 0.286 0.484 -0.277 1.520 0.998 RESID 24 (V): -9.112 0.125 -0.644 -1.586 0.423 -0.139 RESID 25 (R): -2.404 0.220 -1.646 -0.657 0.518 -0.447 RESID 26 (D): -4.809 -0.024 1.341 -1.146 0.062 -0.136 RESID 27 (G): -4.266 ----- -1.570 0.423 ----- -0.481 RESID 28 (A): 0.400 -0.204 1.248 -0.126 0.007 -0.131 RESID 29 (G): -0.651 ----- 2.063 2.449 ----- -0.995 RESID 30 (S): 3.243 1.005 -0.311 0.857 0.483 1.553 RESID 31 (Y): 1.470 0.970 0.316 -0.581 1.672 0.569 RESID 32 (K): 0.936 -0.171 -0.564 1.320 1.249 -0.454 RESID 33 (L): 1.034 0.162 -0.780 0.692 0.448 0.666 RESID 34 (A): 0.036 -0.007 0.849 0.279 -1.491 -0.284 RESID 35 (V): 1.697 0.233 -0.997 0.744 0.989 0.386 RESID 36 (D): 0.162 0.311 -0.246 0.137 1.109 -0.122 RESID 37 (K): -4.893 -0.932 -0.741 -0.059 -1.230 -0.463 RESID 38 (A): 1.704 -0.251 1.075 -0.167 -0.436 -0.309 RESID 39 (G): -0.486 ----- 0.014 -0.217 ----- -0.591 RESID 40 (A): 2.573 -0.170 0.742 0.066 -0.220 0.036 RESID 41 (A): -1.934 0.003 -0.181 0.475 0.141 0.318 RESID 42 (G): -0.744 ----- 0.753 0.041 ----- -0.045 RESID 43 (T): 5.216 0.084 0.531 0.799 -0.099 0.279 RESID 44 (S): 1.674 0.012 -0.259 -0.024 -0.278 -0.244 RESID 45 (R): -3.925 0.472 -0.229 -0.311 1.655 -0.043 RESID 46 (I): -1.534 0.144 -0.060 -0.253 1.108 0.073 RESID 47 (K): -1.570 0.652 0.280 -0.203 0.686 0.084 RESID 48 (Q): -0.899 -0.007 -0.215 -0.403 0.685 0.076 RESID 49 (A): -0.349 -0.866 -0.522 0.180 0.921 0.010 RESID 50 (G): -3.143 ----- -1.327 -0.476 ----- -1.382 RESID 51 (A): 1.092 0.502 1.571 -0.181 0.337 0.385 RESID 52 (F): -6.460 0.179 -0.747 0.310 -0.660 -0.426 RESID 53 (T): -1.306 0.194 -0.326 0.184 1.907 1.875 RESID 54 (A): -0.777 -0.005 1.414 1.055 -0.479 0.366 RESID 55 (I): 1.722 0.160 0.525 -0.389 -1.102 -0.787 RESID 56 (A): 1.504 -0.918 -0.338 1.989 0.133 0.354 RESID 57 (E): -6.163 -0.155 -0.271 0.533 -1.189 -0.048 RESID 58 (Q): 1.539 -0.075 0.388 0.366 -1.070 0.243 RESID 59 (R): 2.011 -0.156 0.386 1.225 0.290 -0.074 RESID 60 (V): -0.421 -0.055 -0.404 0.261 0.079 -0.063 RESID 61 (T): -3.154 0.476 0.979 -1.878 0.362 -0.256 RESID 62 (V): -8.326 0.133 -0.586 -2.361 -0.606 -0.329 RESID 63 (G): -6.035 ----- -1.150 -0.962 ----- -0.778 RESID 64 (N): -4.695 -0.286 -1.112 1.633 0.106 0.592 RESID 65 (V): 0.267 -0.109 -0.942 1.423 -0.740 -0.450 RESID 66 (V): 0.092 0.558 -0.320 -0.584 0.488 -0.108 RESID 67 (L): -1.181 0.217 0.255 0.477 3.470 0.003 RESID 68 (D): 0.606 0.018 0.459 1.686 -0.691 0.110 RESID 69 (Y): -2.174 0.070 0.185 -0.845 1.408 0.456 RESID 70 (S): -1.072 -0.161 0.642 -0.599 -1.153 -1.645 RESID 71 (S): 2.260 -0.091 -1.288 -0.147 -0.270 0.529 RESID 72 (A): 1.542 -0.109 0.871 0.814 0.601 -0.099 RESID 73 (N): -0.812 0.491 -0.766 -0.758 1.144 -0.181 RESID 74 (R): -3.617 0.265 0.663 0.264 2.361 0.338 RESID 75 (Y): -1.976 -0.097 -0.682 0.663 0.748 0.371 RESID 76 (A): -2.646 -0.102 0.938 0.672 0.187 -0.623 RESID 77 (A): -1.255 0.091 -0.949 0.737 1.148 0.356 RESID 78 (R): 3.737 -0.518 -0.693 -0.353 1.631 -0.326 RESID 79 (L): 4.704 0.181 -0.964 -0.257 -0.630 0.283 RESID 80 (D): -1.228 0.087 0.880 1.038 0.386 0.123 RESID 81 (V): -4.019 0.383 -0.367 -0.162 2.581 0.092 RESID 82 (S): -0.524 0.055 -0.526 0.182 0.230 0.246 RESID 83 (F): 0.380 -0.051 -0.494 -0.328 1.504 0.224 RESID 84 (G): 0.430 ----- 0.298 0.474 ----- 0.321 RESID 85 (S): 1.288 -0.089 -0.703 0.504 -0.536 0.345 RESID 86 (V): -1.725 0.153 0.775 0.166 0.683 0.541 RESID 87 (T): -4.168 0.121 0.910 -0.823 1.241 -0.090 RESID 88 (I): -4.153 0.099 1.518 0.040 1.426 0.163 RESID 89 (Q): 2.469 0.051 0.261 -0.301 1.420 0.120 RESID 90 (C): 0.976 0.112 -0.456 -1.994 18.968 0.392 RESID 91 (N): -1.333 0.068 0.931 0.276 1.806 0.639 RESID 92 (L): 1.902 -0.141 -0.249 0.319 1.429 -0.171 RESID 93 (D): 2.090 0.296 0.091 0.025 -0.940 0.456 RESID 94 (P): ----- -0.507 0.464 0.129 0.397 ----- RESID 95 (E): 0.568 -0.144 0.329 0.378 -0.302 0.217 RESID 96 (T): -0.551 -0.194 -0.144 0.229 0.277 -0.165 RESID 97 (V): 0.954 -0.069 -1.425 -1.248 -0.938 -0.196 RESID 98 (K): 1.611 0.136 -0.785 -0.975 3.278 -0.190 RESID 99 (L): 2.828 0.370 0.407 -3.045 1.808 -1.150 RESID 100 (E): 2.316 -0.243 0.889 0.304 -1.514 -0.249 DATA CS_STAT_INFO N RMS: 4.002 ppm Count: 98 Average Difference: 1.058 +/- 3.880 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 109 Average Difference: -0.089 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 98 Average Difference: 0.058 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 99 Average Difference: 0.042 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 2.801 ppm Count: 89 Average Difference: -0.763 +/- 2.711 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 98 Average Difference: 0.003 +/- 0.530 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 122.595 0.485 RESID 2 (V): HA 4.678 4.678 4.268 0.410 RESID 2 (V): C 171.871 171.871 175.163 -3.292 RESID 2 (V): CA 59.500 59.500 60.538 -1.038 RESID 2 (V): CB 34.185 34.185 32.582 1.603 RESID 2 (V): H 8.041 8.041 8.598 -0.557 RESID 3 (Q): N 123.080 123.080 120.761 2.319 RESID 3 (Q): HA 4.660 4.660 4.708 -0.048 RESID 3 (Q): CA 54.109 54.109 52.716 1.393 RESID 3 (Q): CB 33.338 33.338 32.859 0.479 RESID 3 (Q): H 8.126 8.126 9.063 -0.937 RESID 4 (C): N 115.260 115.260 115.796 -0.536 RESID 4 (C): HA 5.676 5.676 5.145 0.531 RESID 4 (C): C 171.720 171.720 173.486 -1.766 RESID 4 (C): CA 53.402 53.402 56.749 -3.347 RESID 4 (C): CB 45.525 45.525 31.050 14.475 RESID 4 (C): H 8.909 8.909 8.658 0.251 RESID 5 (E): N 117.764 117.764 120.101 -2.337 RESID 5 (E): HA 4.479 4.479 4.689 -0.210 RESID 5 (E): C 174.088 174.088 173.959 0.129 RESID 5 (E): CA 54.838 54.838 55.502 -0.664 RESID 5 (E): CB 34.155 34.155 34.216 -0.061 RESID 5 (E): H 8.580 8.580 8.712 -0.132 RESID 6 (V): N 120.471 120.471 116.290 4.181 RESID 6 (V): HA 4.427 4.427 4.310 0.117 RESID 6 (V): C 174.211 174.211 174.643 -0.432 RESID 6 (V): CA 61.540 61.540 60.839 0.701 RESID 6 (V): CB 32.618 32.618 34.114 -1.496 RESID 6 (V): H 8.588 8.588 8.134 0.454 RESID 7 (E): N 125.816 125.816 124.766 1.050 RESID 7 (E): HA 4.548 4.548 5.016 -0.468 RESID 7 (E): C 174.194 174.194 174.848 -0.654 RESID 7 (E): CA 54.524 54.524 53.979 0.545 RESID 7 (E): CB 33.291 33.291 34.190 -0.899 RESID 7 (E): H 8.820 8.820 8.482 0.338 RESID 8 (A): N 122.882 122.882 123.460 -0.578 RESID 8 (A): HA 5.238 5.238 4.666 0.572 RESID 8 (A): C 175.557 175.557 175.471 0.086 RESID 8 (A): CA 49.950 49.950 50.754 -0.804 RESID 8 (A): CB 22.730 22.730 21.284 1.446 RESID 8 (A): H 8.410 8.410 9.474 -1.064 RESID 9 (A): N 124.110 124.110 127.869 -3.759 RESID 9 (A): HA 4.691 4.691 4.771 -0.080 RESID 9 (A): C 176.300 176.300 175.805 0.495 RESID 9 (A): CA 50.825 50.825 50.250 0.575 RESID 9 (A): CB 21.240 21.240 20.318 0.922 RESID 9 (A): H 8.407 8.407 9.171 -0.764 RESID 10 (V): N 126.780 126.780 126.745 0.035 RESID 10 (V): HA 4.379 4.379 3.950 0.429 RESID 10 (V): C 175.717 175.717 174.882 0.835 RESID 10 (V): CA 61.580 61.580 61.828 -0.248 RESID 10 (V): CB 32.209 32.209 31.208 1.001 RESID 10 (V): H 8.860 8.860 8.470 0.390 RESID 11 (S): N 120.868 120.868 122.375 -1.507 RESID 11 (S): HA 4.448 4.448 4.710 -0.262 RESID 11 (S): C 175.498 175.498 174.691 0.807 RESID 11 (S): CA 57.590 57.590 56.325 1.265 RESID 11 (S): CB 64.000 64.000 65.318 -1.318 RESID 11 (S): H 8.478 8.478 8.646 -0.168 RESID 12 (G): N 116.896 116.896 107.303 9.593 RESID 12 (G): C 174.994 174.994 174.836 0.158 RESID 12 (G): CA 47.515 47.515 46.014 1.501 RESID 12 (G): H 9.120 9.120 8.630 0.490 RESID 13 (G): N 108.984 108.984 114.240 -5.256 RESID 13 (G): C 174.440 174.440 173.596 0.844 RESID 13 (G): CA 45.383 45.383 45.172 0.211 RESID 13 (G): H 8.816 8.816 8.669 0.147 RESID 14 (H): N 118.737 118.737 118.854 -0.117 RESID 14 (H): HA 5.458 5.458 5.313 0.145 RESID 14 (H): C 172.243 172.243 173.167 -0.924 RESID 14 (H): CA 54.905 54.905 55.350 -0.445 RESID 14 (H): CB 32.311 32.311 33.548 -1.237 RESID 14 (H): H 8.084 8.084 7.749 0.335 RESID 15 (V): N 120.204 120.204 124.888 -4.684 RESID 15 (V): HA 4.932 4.932 4.657 0.275 RESID 15 (V): C 172.314 172.314 174.164 -1.850 RESID 15 (V): CA 58.540 58.540 59.617 -1.077 RESID 15 (V): CB 34.285 34.285 34.062 0.223 RESID 15 (V): H 9.369 9.369 9.127 0.242 RESID 16 (T): N 123.685 123.685 126.186 -2.501 RESID 16 (T): HA 5.220 5.220 4.897 0.323 RESID 16 (T): C 174.478 174.478 173.006 1.472 RESID 16 (T): CA 61.481 61.481 62.487 -1.006 RESID 16 (T): CB 70.017 70.017 69.416 0.601 RESID 16 (T): H 8.604 8.604 9.094 -0.490 RESID 17 (L): N 128.958 128.958 129.847 -0.889 RESID 17 (L): HA 5.407 5.407 4.767 0.640 RESID 17 (L): C 174.481 174.481 174.211 0.270 RESID 17 (L): CA 53.999 53.999 53.900 0.099 RESID 17 (L): CB 44.108 44.108 45.115 -1.007 RESID 17 (L): H 9.627 9.627 9.300 0.327 RESID 18 (Q): N 115.227 115.227 122.205 -6.978 RESID 18 (Q): HA 4.465 4.465 5.242 -0.777 RESID 18 (Q): C 174.042 174.042 175.268 -1.226 RESID 18 (Q): CA 53.725 53.725 54.182 -0.457 RESID 18 (Q): CB 31.767 31.767 32.418 -0.651 RESID 18 (Q): H 8.243 8.243 8.775 -0.532 RESID 19 (G): N 107.795 107.795 109.384 -1.589 RESID 19 (G): C 172.005 172.005 172.601 -0.596 RESID 19 (G): CA 44.485 44.485 43.981 0.504 RESID 19 (G): H 9.100 9.100 8.916 0.184 RESID 20 (V): N 120.951 120.951 126.815 -5.864 RESID 20 (V): HA 4.634 4.634 4.152 0.482 RESID 20 (V): C 175.670 175.670 175.073 0.597 RESID 20 (V): CA 61.380 61.380 62.041 -0.661 RESID 20 (V): CB 33.990 33.990 32.165 1.825 RESID 20 (V): H 8.859 8.859 8.514 0.345 RESID 21 (I): N 129.511 129.511 130.331 -0.820 RESID 21 (I): HA 4.443 4.443 4.437 0.006 RESID 21 (I): C 174.567 174.567 175.543 -0.976 RESID 21 (I): CA 59.883 59.883 60.523 -0.640 RESID 21 (I): CB 41.152 41.152 38.908 2.244 RESID 21 (I): H 9.304 9.304 9.195 0.109 RESID 22 (T): N 120.311 120.311 125.535 -5.224 RESID 22 (T): HA 4.479 4.479 4.851 -0.372 RESID 22 (T): C 172.996 172.996 173.303 -0.307 RESID 22 (T): CA 61.647 61.647 62.500 -0.853 RESID 22 (T): CB 70.230 70.230 69.610 0.620 RESID 22 (T): H 8.063 8.063 8.610 -0.547 RESID 23 (A): N 104.959 104.959 128.748 -23.789 RESID 23 (A): HA 5.056 5.056 4.777 0.279 RESID 23 (A): C 177.722 177.722 177.039 0.683 RESID 23 (A): CA 49.963 49.963 50.406 -0.443 RESID 23 (A): CB 22.915 22.915 21.168 1.747 RESID 23 (A): H 9.764 9.764 8.776 0.988 RESID 24 (V): N 113.370 113.370 122.584 -9.214 RESID 24 (V): HA 4.083 4.083 3.968 0.115 RESID 24 (V): C 174.539 174.539 175.212 -0.673 RESID 24 (V): CA 62.339 62.339 63.952 -1.613 RESID 24 (V): CB 31.933 31.933 31.763 0.170 RESID 24 (V): H 8.239 8.239 8.184 0.055 RESID 25 (R): N 116.002 116.002 118.688 -2.686 RESID 25 (R): HA 4.740 4.740 4.533 0.207 RESID 25 (R): C 172.797 172.797 174.425 -1.628 RESID 25 (R): CA 53.284 53.284 53.904 -0.619 RESID 25 (R): CB 33.542 33.542 33.152 0.390 RESID 25 (R): H 7.308 7.308 7.732 -0.424 RESID 26 (D): N 118.075 118.075 122.522 -4.447 RESID 26 (D): HA 4.665 4.665 4.844 -0.179 RESID 26 (D): C 177.721 177.721 176.280 1.441 RESID 26 (D): CA 53.911 53.911 54.660 -0.749 RESID 26 (D): CB 41.143 41.143 41.185 -0.042 RESID 26 (D): H 8.301 8.301 8.448 -0.147 RESID 27 (G): N 106.966 106.966 110.270 -3.304 RESID 27 (G): C 170.472 170.472 171.981 -1.509 RESID 27 (G): CA 46.213 46.213 45.447 0.766 RESID 27 (G): H 8.276 8.276 8.944 -0.668 RESID 28 (A): N 122.805 122.805 123.073 -0.268 RESID 28 (A): HA 4.898 4.898 4.990 -0.092 RESID 28 (A): C 176.720 176.720 175.735 0.985 RESID 28 (A): CA 50.756 50.756 50.958 -0.202 RESID 28 (A): CB 21.482 21.482 21.565 -0.083 RESID 28 (A): H 8.065 8.065 8.157 -0.092 RESID 29 (G): N 106.538 106.538 107.865 -1.327 RESID 29 (G): C 172.866 172.866 171.211 1.655 RESID 29 (G): CA 45.538 45.538 42.955 2.583 RESID 29 (G): H 7.654 7.654 8.531 -0.877 RESID 30 (S): N 116.216 116.216 113.715 2.501 RESID 30 (S): HA 5.564 5.564 4.662 0.902 RESID 30 (S): C 172.216 172.216 172.575 -0.359 RESID 30 (S): CA 57.505 57.505 56.694 0.811 RESID 30 (S): CB 66.321 66.321 65.591 0.730 RESID 30 (S): H 9.185 9.185 7.683 1.502 RESID 31 (Y): N 118.467 118.467 117.160 1.307 RESID 31 (Y): HA 6.035 6.035 5.058 0.977 RESID 31 (Y): C 174.138 174.138 173.688 0.450 RESID 31 (Y): CA 55.806 55.806 56.403 -0.597 RESID 31 (Y): CB 43.091 43.091 41.263 1.828 RESID 31 (Y): H 9.215 9.215 8.822 0.393 RESID 32 (K): N 121.086 121.086 119.933 1.153 RESID 32 (K): HA 4.772 4.772 4.955 -0.183 RESID 32 (K): C 173.750 173.750 174.245 -0.495 RESID 32 (K): CA 56.495 56.495 55.259 1.236 RESID 32 (K): CB 35.800 35.800 34.589 1.211 RESID 32 (K): H 8.904 8.904 9.390 -0.486 RESID 33 (L): N 128.296 128.296 127.033 1.263 RESID 33 (L): HA 5.329 5.329 5.051 0.278 RESID 33 (L): C 173.389 173.389 174.147 -0.758 RESID 33 (L): CA 53.547 53.547 52.836 0.711 RESID 33 (L): CB 45.460 45.460 44.854 0.606 RESID 33 (L): H 9.663 9.663 9.135 0.528 RESID 34 (A): N 129.791 129.791 130.004 -0.213 RESID 34 (A): HA 5.419 5.419 5.304 0.115 RESID 34 (A): C 176.313 176.313 175.475 0.838 RESID 34 (A): CA 50.605 50.605 50.004 0.601 RESID 34 (A): CB 21.237 21.237 22.340 -1.103 RESID 34 (A): H 9.044 9.044 9.262 -0.218 RESID 35 (V): N 124.532 124.532 122.661 1.871 RESID 35 (V): HA 4.844 4.844 4.603 0.241 RESID 35 (V): C 173.511 173.511 174.352 -0.841 RESID 35 (V): CA 61.113 61.113 60.972 0.141 RESID 35 (V): CB 35.152 35.152 34.664 0.488 RESID 35 (V): H 9.332 9.332 8.884 0.448 RESID 36 (D): N 127.077 127.077 126.399 0.678 RESID 36 (D): HA 5.560 5.560 5.151 0.409 RESID 36 (D): C 174.146 174.146 174.163 -0.017 RESID 36 (D): CA 53.219 53.219 53.262 -0.043 RESID 36 (D): CB 44.387 44.387 43.670 0.717 RESID 36 (D): H 9.169 9.169 9.272 -0.103 RESID 37 (K): N 122.568 122.568 127.401 -4.833 RESID 37 (K): HA 4.673 4.673 5.585 -0.912 RESID 37 (K): C 173.710 173.710 174.017 -0.307 RESID 37 (K): CA 54.410 54.410 54.407 0.003 RESID 37 (K): CB 34.907 34.907 36.295 -1.388 RESID 37 (K): H 8.665 8.665 8.821 -0.156 RESID 38 (A): N 130.221 130.221 128.689 1.532 RESID 38 (A): HA 4.983 4.983 5.386 -0.403 RESID 38 (A): C 176.141 176.141 175.109 1.032 RESID 38 (A): CA 51.093 51.093 50.980 0.113 RESID 38 (A): CB 21.778 21.778 22.272 -0.494 RESID 38 (A): H 8.798 8.798 8.988 -0.190 RESID 39 (G): N 109.328 109.328 109.694 -0.366 RESID 39 (G): C 174.208 174.208 174.320 -0.112 RESID 39 (G): CA 44.645 44.645 44.676 -0.031 RESID 39 (G): H 7.851 7.851 8.759 -0.908 RESID 40 (A): N 125.088 125.088 122.396 2.692 RESID 40 (A): HA 4.051 4.051 4.109 -0.058 RESID 40 (A): C 178.917 178.917 178.885 0.032 RESID 40 (A): CA 54.841 54.841 54.418 0.423 RESID 40 (A): CB 18.293 18.293 18.680 -0.387 RESID 40 (A): H 8.766 8.766 8.611 0.155 RESID 41 (A): N 117.569 117.569 120.019 -2.450 RESID 41 (A): HA 4.419 4.419 4.371 0.048 RESID 41 (A): C 177.136 177.136 177.926 -0.790 RESID 41 (A): CA 51.929 51.929 51.531 0.398 RESID 41 (A): CB 18.774 18.774 19.003 -0.229 RESID 41 (A): H 8.300 8.300 8.073 0.227 RESID 42 (G): N 106.796 106.796 107.549 -0.753 RESID 42 (G): C 173.379 173.379 172.773 0.606 RESID 42 (G): CA 44.336 44.336 44.430 -0.094 RESID 42 (G): H 7.577 7.577 7.837 -0.260 RESID 43 (T): N 116.541 116.541 114.485 2.056 RESID 43 (T): HA 5.263 5.263 5.296 -0.033 RESID 43 (T): C 174.244 174.244 173.785 0.459 RESID 43 (T): CA 61.137 61.137 59.976 1.161 RESID 43 (T): CB 70.759 70.759 70.898 -0.139 RESID 43 (T): H 8.526 8.526 8.245 0.281 RESID 44 (S): N 120.903 120.903 117.527 3.376 RESID 44 (S): HA 4.759 4.759 4.785 -0.026 RESID 44 (S): C 172.241 172.241 172.853 -0.612 RESID 44 (S): CA 57.340 57.340 57.803 -0.463 RESID 44 (S): CB 65.568 65.568 65.955 -0.387 RESID 44 (S): H 8.904 8.904 9.135 -0.231 RESID 45 (R): N 124.546 124.546 123.841 0.705 RESID 45 (R): HA 5.489 5.489 4.739 0.750 RESID 45 (R): C 175.520 175.520 175.788 -0.268 RESID 45 (R): CA 55.101 55.101 54.665 0.436 RESID 45 (R): CB 32.760 32.760 30.512 2.248 RESID 45 (R): H 8.579 8.579 8.562 0.017 RESID 46 (I): N 127.920 127.920 127.764 0.156 RESID 46 (I): HA 4.460 4.460 4.297 0.163 RESID 46 (I): C 174.450 174.450 174.734 -0.284 RESID 46 (I): CA 60.220 60.220 60.541 -0.321 RESID 46 (I): CB 41.290 41.290 39.538 1.752 RESID 46 (I): H 9.344 9.344 9.290 0.054 RESID 47 (K): N 126.061 126.061 127.133 -1.072 RESID 47 (K): HA 5.514 5.514 4.910 0.604 RESID 47 (K): C 175.790 175.790 175.508 0.282 RESID 47 (K): CA 54.870 54.870 55.297 -0.427 RESID 47 (K): CB 35.386 35.386 35.380 0.006 RESID 47 (K): H 8.734 8.734 8.637 0.097 RESID 48 (Q): N 122.633 122.633 125.341 -2.708 RESID 48 (Q): HA 4.669 4.669 4.637 0.032 RESID 48 (Q): C 173.659 173.659 173.906 -0.247 RESID 48 (Q): CA 54.895 54.895 55.259 -0.364 RESID 48 (Q): CB 33.072 33.072 32.905 0.167 RESID 48 (Q): H 9.228 9.228 9.258 -0.030 RESID 49 (A): N 125.634 125.634 125.873 -0.239 RESID 49 (A): HA 4.544 4.544 5.441 -0.897 RESID 49 (A): C 175.881 175.881 176.358 -0.477 RESID 49 (A): CA 50.993 50.993 51.045 -0.052 RESID 49 (A): CB 22.620 22.620 21.733 0.887 RESID 49 (A): H 8.557 8.557 8.448 0.109 RESID 50 (G): N 105.483 105.483 108.156 -2.673 RESID 50 (G): C 170.217 170.217 171.488 -1.271 RESID 50 (G): CA 45.670 45.670 46.093 -0.423 RESID 50 (G): H 6.865 6.865 8.424 -1.559 RESID 51 (A): N 122.908 122.908 121.947 0.961 RESID 51 (A): HA 5.265 5.265 4.904 0.361 RESID 51 (A): C 176.793 176.793 175.293 1.500 RESID 51 (A): CA 50.736 50.736 50.801 -0.065 RESID 51 (A): CB 21.840 21.840 21.389 0.452 RESID 51 (A): H 8.522 8.522 8.145 0.377 RESID 52 (F): N 115.156 115.156 122.738 -7.582 RESID 52 (F): HA 5.106 5.106 4.951 0.155 RESID 52 (F): C 172.832 172.832 173.897 -1.065 RESID 52 (F): CA 56.890 56.890 56.176 0.714 RESID 52 (F): CB 42.428 42.428 42.740 -0.312 RESID 52 (F): H 8.191 8.191 8.751 -0.560 RESID 53 (T): N 116.180 116.180 114.671 1.509 RESID 53 (T): HA 4.631 4.631 4.480 0.151 RESID 53 (T): C 172.769 172.769 173.178 -0.409 RESID 53 (T): CA 61.610 61.610 60.964 0.646 RESID 53 (T): CB 70.736 70.736 68.737 1.999 RESID 53 (T): H 8.650 8.650 6.658 1.992 RESID 54 (A): N 127.969 127.969 127.921 0.048 RESID 54 (A): HA 4.748 4.748 4.744 0.004 RESID 54 (A): C 176.369 176.369 174.740 1.629 RESID 54 (A): CA 51.397 51.397 50.698 0.699 RESID 54 (A): CB 22.010 22.010 22.405 -0.395 RESID 54 (A): H 9.353 9.353 8.904 0.449 RESID 55 (I): N 123.326 123.326 120.990 2.336 RESID 55 (I): HA 4.391 4.391 4.273 0.118 RESID 55 (I): C 176.079 176.079 175.223 0.856 RESID 55 (I): CA 59.138 59.138 59.617 -0.479 RESID 55 (I): CB 39.451 39.451 41.193 -1.742 RESID 55 (I): H 7.856 7.856 8.527 -0.671 RESID 56 (A): N 130.280 130.280 128.946 1.334 RESID 56 (A): HA 3.493 3.493 4.356 -0.863 RESID 56 (A): C 177.405 177.405 177.760 -0.355 RESID 56 (A): CA 54.156 54.156 52.404 1.752 RESID 56 (A): CB 18.871 18.871 18.795 0.076 RESID 56 (A): H 9.104 9.104 8.766 0.338 RESID 57 (E): N 113.081 113.081 118.687 -5.606 RESID 57 (E): HA 3.614 3.614 3.781 -0.167 RESID 57 (E): C 174.959 174.959 175.416 -0.457 RESID 57 (E): CA 58.080 58.080 57.736 0.345 RESID 57 (E): CB 27.141 27.141 28.608 -1.466 RESID 57 (E): H 9.007 9.007 8.894 0.113 RESID 58 (Q): N 119.796 119.796 118.367 1.429 RESID 58 (Q): HA 4.519 4.519 4.590 -0.071 RESID 58 (Q): C 175.217 175.217 175.018 0.199 RESID 58 (Q): CA 54.379 54.379 54.121 0.258 RESID 58 (Q): CB 30.102 30.102 30.751 -0.649 RESID 58 (Q): H 8.061 8.061 7.811 0.250 RESID 59 (R): N 124.810 124.810 123.527 1.283 RESID 59 (R): HA 4.286 4.286 4.552 -0.266 RESID 59 (R): C 176.396 176.396 176.173 0.223 RESID 59 (R): CA 56.810 56.810 55.819 0.991 RESID 59 (R): CB 30.906 30.906 30.594 0.312 RESID 59 (R): H 8.486 8.486 8.620 -0.134 RESID 60 (V): N 127.238 127.238 128.087 -0.849 RESID 60 (V): HA 4.319 4.319 4.367 -0.048 RESID 60 (V): C 174.543 174.543 174.933 -0.390 RESID 60 (V): CA 61.227 61.227 61.243 -0.016 RESID 60 (V): CB 34.177 34.177 34.150 0.027 RESID 60 (V): H 9.033 9.033 9.182 -0.149 RESID 61 (T): N 120.913 120.913 124.138 -3.225 RESID 61 (T): HA 5.096 5.096 4.708 0.388 RESID 61 (T): C 174.645 174.645 173.900 0.745 RESID 61 (T): CA 60.686 60.686 61.918 -1.232 RESID 61 (T): CB 69.710 69.710 69.156 0.554 RESID 61 (T): H 8.340 8.340 8.641 -0.301 RESID 62 (V): N 117.650 117.650 125.295 -7.645 RESID 62 (V): HA 4.294 4.294 4.134 0.160 RESID 62 (V): C 174.530 174.530 175.136 -0.606 RESID 62 (V): CA 58.641 58.641 60.722 -2.081 RESID 62 (V): CB 34.263 34.263 34.976 -0.713 RESID 62 (V): H 8.658 8.658 9.001 -0.343 RESID 63 (G): N 107.924 107.924 113.837 -5.913 RESID 63 (G): C 172.475 172.475 173.942 -1.467 RESID 63 (G): CA 43.668 43.668 44.922 -1.254 RESID 63 (G): H 7.857 7.857 8.692 -0.835 RESID 64 (N): N 116.073 116.073 120.592 -4.519 RESID 64 (N): HA 4.530 4.530 5.032 -0.502 RESID 64 (N): C 173.307 173.307 175.275 -1.968 RESID 64 (N): CA 55.380 55.380 52.997 2.383 RESID 64 (N): CB 39.159 39.159 38.825 0.334 RESID 64 (N): H 8.933 8.933 8.112 0.821 RESID 65 (V): N 126.612 126.612 121.466 5.146 RESID 65 (V): HA 4.238 4.238 4.549 -0.311 RESID 65 (V): C 173.538 173.538 173.999 -0.461 RESID 65 (V): CA 61.970 61.970 59.883 2.087 RESID 65 (V): CB 33.829 33.829 34.995 -1.166 RESID 65 (V): H 8.548 8.548 8.946 -0.398 RESID 66 (V): N 127.886 127.886 125.677 2.209 RESID 66 (V): HA 4.990 4.990 4.591 0.399 RESID 66 (V): C 175.271 175.271 175.878 -0.607 RESID 66 (V): CA 61.360 61.360 61.518 -0.158 RESID 66 (V): CB 32.923 32.923 32.531 0.392 RESID 66 (V): H 8.364 8.364 8.365 -0.001 RESID 67 (L): N 126.454 126.454 127.564 -1.110 RESID 67 (L): HA 4.955 4.955 4.739 0.216 RESID 67 (L): C 176.547 176.547 176.177 0.370 RESID 67 (L): CA 52.492 52.492 52.145 0.346 RESID 67 (L): CB 46.685 46.685 43.244 3.441 RESID 67 (L): H 9.050 9.050 9.069 -0.019 RESID 68 (D): N 119.799 119.799 119.009 0.790 RESID 68 (D): HA 4.609 4.609 4.342 0.267 RESID 68 (D): C 176.247 176.247 175.686 0.561 RESID 68 (D): CA 55.492 55.492 53.513 1.979 RESID 68 (D): CB 40.566 40.566 41.008 -0.442 RESID 68 (D): H 8.722 8.722 8.627 0.095 RESID 69 (Y): N 123.398 123.398 126.417 -3.019 RESID 69 (Y): HA 4.651 4.651 4.432 0.219 RESID 69 (Y): C 174.253 174.253 173.844 0.409 RESID 69 (Y): CA 57.767 57.767 58.463 -0.696 RESID 69 (Y): CB 40.067 40.067 38.581 1.486 RESID 69 (Y): H 8.603 8.603 7.925 0.678 RESID 70 (S): N 121.308 121.308 122.947 -1.639 RESID 70 (S): HA 4.059 4.059 4.165 -0.106 RESID 70 (S): C 174.851 174.851 174.607 0.244 RESID 70 (S): CA 56.341 56.341 56.301 0.040 RESID 70 (S): CB 64.634 64.634 65.454 -0.820 RESID 70 (S): H 6.749 6.749 8.274 -1.525 RESID 71 (S): N 122.764 122.764 119.203 3.561 RESID 71 (S): HA 4.221 4.221 4.313 -0.092 RESID 71 (S): C 174.098 174.098 175.273 -1.175 RESID 71 (S): CA 60.326 60.326 60.721 -0.395 RESID 71 (S): CB 62.814 62.814 63.226 -0.412 RESID 71 (S): H 8.907 8.907 8.417 0.490 RESID 72 (A): N 122.199 122.199 121.431 0.768 RESID 72 (A): HA 4.320 4.320 4.409 -0.089 RESID 72 (A): C 177.749 177.749 177.000 0.749 RESID 72 (A): CA 52.283 52.283 51.590 0.693 RESID 72 (A): CB 18.950 18.950 18.611 0.339 RESID 72 (A): H 7.869 7.869 7.959 -0.090 RESID 73 (N): N 116.297 116.297 117.396 -1.099 RESID 73 (N): HA 5.076 5.076 4.571 0.505 RESID 73 (N): C 173.794 173.794 174.585 -0.791 RESID 73 (N): CA 51.612 51.612 52.448 -0.836 RESID 73 (N): CB 40.647 40.647 39.535 1.113 RESID 73 (N): H 7.265 7.265 7.550 -0.285 RESID 74 (R): N 118.937 118.937 122.627 -3.690 RESID 74 (R): HA 4.684 4.684 4.326 0.358 RESID 74 (R): C 174.943 174.943 174.174 0.769 RESID 74 (R): CA 54.523 54.523 54.726 -0.203 RESID 74 (R): CB 32.331 32.331 29.253 3.078 RESID 74 (R): H 8.529 8.529 8.178 0.351 RESID 75 (Y): N 122.282 122.282 124.386 -2.104 RESID 75 (Y): HA 5.159 5.159 5.315 -0.156 RESID 75 (Y): C 173.593 173.593 174.024 -0.431 RESID 75 (Y): CA 57.080 57.080 56.617 0.463 RESID 75 (Y): CB 41.202 41.202 40.810 0.392 RESID 75 (Y): H 8.691 8.691 8.078 0.613 RESID 76 (A): N 122.606 122.606 124.478 -1.872 RESID 76 (A): HA 4.788 4.788 4.884 -0.096 RESID 76 (A): C 175.765 175.765 174.699 1.066 RESID 76 (A): CA 50.543 50.543 50.036 0.507 RESID 76 (A): CB 23.070 23.070 23.028 0.042 RESID 76 (A): H 8.688 8.688 9.223 -0.535 RESID 77 (A): N 119.325 119.325 120.839 -1.514 RESID 77 (A): HA 5.488 5.488 5.500 -0.012 RESID 77 (A): C 174.473 174.473 175.531 -1.058 RESID 77 (A): CA 51.813 51.813 50.968 0.845 RESID 77 (A): CB 24.137 24.137 22.877 1.260 RESID 77 (A): H 8.584 8.584 8.211 0.373 RESID 78 (R): N 122.822 122.822 118.596 4.226 RESID 78 (R): HA 4.938 4.938 5.497 -0.559 RESID 78 (R): C 173.170 173.170 173.880 -0.710 RESID 78 (R): CA 54.890 54.890 55.278 -0.388 RESID 78 (R): CB 34.467 34.467 32.867 1.600 RESID 78 (R): H 8.807 8.807 9.148 -0.341 RESID 79 (L): N 130.548 130.548 127.012 3.536 RESID 79 (L): HA 5.440 5.440 5.297 0.143 RESID 79 (L): C 173.434 173.434 174.582 -1.148 RESID 79 (L): CA 53.186 53.186 53.297 -0.111 RESID 79 (L): CB 45.369 45.369 45.672 -0.303 RESID 79 (L): H 9.055 9.055 9.177 -0.122 RESID 80 (D): N 125.928 125.928 127.457 -1.529 RESID 80 (D): HA 5.480 5.480 5.506 -0.026 RESID 80 (D): C 175.805 175.805 174.928 0.877 RESID 80 (D): CA 53.794 53.794 52.849 0.945 RESID 80 (D): CB 44.119 44.119 43.402 0.717 RESID 80 (D): H 9.251 9.251 9.130 0.121 RESID 81 (V): N 123.295 123.295 126.862 -3.567 RESID 81 (V): HA 4.843 4.843 4.516 0.327 RESID 81 (V): C 174.136 174.136 174.510 -0.374 RESID 81 (V): CA 61.438 61.438 61.295 0.142 RESID 81 (V): CB 35.299 35.299 32.232 3.067 RESID 81 (V): H 8.947 8.947 8.865 0.082 RESID 82 (S): N 122.698 122.698 123.273 -0.575 RESID 82 (S): HA 5.380 5.380 5.361 0.019 RESID 82 (S): C 173.016 173.016 173.551 -0.535 RESID 82 (S): CA 57.195 57.195 56.741 0.454 RESID 82 (S): CB 64.477 64.477 64.324 0.153 RESID 82 (S): H 9.026 9.026 8.692 0.334 RESID 83 (F): N 127.305 127.305 126.824 0.481 RESID 83 (F): HA 4.781 4.781 4.746 0.035 RESID 83 (F): C 174.741 174.741 175.115 -0.374 RESID 83 (F): CA 57.376 57.376 58.264 -0.888 RESID 83 (F): CB 42.094 42.094 40.981 1.113 RESID 83 (F): H 9.012 9.012 8.805 0.207 RESID 84 (G): N 117.337 117.337 116.346 0.991 RESID 84 (G): C 175.295 175.295 175.033 0.262 RESID 84 (G): CA 47.086 47.086 46.551 0.535 RESID 84 (G): H 8.784 8.784 8.442 0.342 RESID 85 (S): N 120.553 120.553 119.498 1.055 RESID 85 (S): HA 4.383 4.383 4.487 -0.104 RESID 85 (S): C 173.796 173.796 174.619 -0.823 RESID 85 (S): CA 59.095 59.095 58.066 1.029 RESID 85 (S): CB 63.360 63.360 64.401 -1.041 RESID 85 (S): H 8.687 8.687 8.401 0.286 RESID 86 (V): N 121.297 121.297 123.746 -2.449 RESID 86 (V): HA 4.504 4.504 4.238 0.266 RESID 86 (V): C 174.888 174.888 173.919 0.969 RESID 86 (V): CA 61.610 61.610 62.254 -0.644 RESID 86 (V): CB 34.210 34.210 33.462 0.748 RESID 86 (V): H 7.963 7.963 7.739 0.224 RESID 87 (T): N 119.631 119.631 124.403 -4.772 RESID 87 (T): HA 5.551 5.551 5.407 0.144 RESID 87 (T): C 174.271 174.271 173.464 0.807 RESID 87 (T): CA 60.550 60.550 61.853 -1.303 RESID 87 (T): CB 71.350 71.350 69.766 1.584 RESID 87 (T): H 8.302 8.302 8.399 -0.097 RESID 88 (I): N 118.811 118.811 122.097 -3.286 RESID 88 (I): HA 4.858 4.858 4.809 0.049 RESID 88 (I): C 174.300 174.300 173.210 1.090 RESID 88 (I): CA 59.380 59.380 58.896 0.484 RESID 88 (I): CB 43.170 43.170 42.122 1.048 RESID 88 (I): H 8.986 8.986 8.790 0.196 RESID 89 (Q): N 120.806 120.806 117.665 3.141 RESID 89 (Q): HA 5.814 5.814 5.564 0.250 RESID 89 (Q): C 175.021 175.021 174.389 0.632 RESID 89 (Q): CA 54.171 54.171 54.315 -0.144 RESID 89 (Q): CB 34.262 34.262 32.671 1.591 RESID 89 (Q): H 8.481 8.481 8.178 0.303 RESID 90 (C): N 118.531 118.531 120.682 -2.151 RESID 90 (C): HA 5.010 5.010 4.852 0.158 RESID 90 (C): C 172.402 172.402 172.902 -0.500 RESID 90 (C): CA 54.874 54.874 57.750 -2.876 RESID 90 (C): CB 50.267 50.267 31.319 18.948 RESID 90 (C): H 9.151 9.151 8.882 0.269 RESID 91 (N): N 116.449 116.449 119.559 -3.110 RESID 91 (N): HA 5.615 5.615 5.502 0.113 RESID 91 (N): C 174.994 174.994 173.818 1.176 RESID 91 (N): CA 52.484 52.484 52.656 -0.172 RESID 91 (N): CB 43.331 43.331 42.273 1.058 RESID 91 (N): H 8.791 8.791 8.518 0.273 RESID 92 (L): N 123.391 123.391 124.707 -1.316 RESID 92 (L): HA 4.286 4.286 4.475 -0.189 RESID 92 (L): C 176.188 176.188 175.909 0.279 RESID 92 (L): CA 54.863 54.863 54.654 0.209 RESID 92 (L): CB 45.064 45.064 43.525 1.539 RESID 92 (L): H 8.597 8.597 8.859 -0.262 RESID 93 (D): N 129.020 129.020 128.006 1.014 RESID 93 (D): HA 5.160 5.160 4.953 0.207 RESID 93 (D): C 175.761 175.761 175.669 0.092 RESID 93 (D): CA 50.948 50.948 52.293 -1.345 RESID 93 (D): CB 41.136 41.136 41.790 -0.654 RESID 93 (D): H 9.146 9.146 8.636 0.510 RESID 94 (P): HA 4.304 4.304 4.599 -0.295 RESID 94 (P): C 178.637 178.637 177.808 0.829 RESID 94 (P): CA 64.830 64.830 64.716 0.114 RESID 94 (P): CB 32.579 32.579 32.196 0.383 RESID 95 (E): N 116.747 116.747 116.632 0.115 RESID 95 (E): HA 4.223 4.223 4.231 -0.008 RESID 95 (E): C 177.994 177.994 177.439 0.555 RESID 95 (E): CA 57.773 57.773 57.715 0.058 RESID 95 (E): CB 29.084 29.084 29.071 0.013 RESID 95 (E): H 8.358 8.358 8.669 -0.311 RESID 96 (T): N 109.182 109.182 109.381 -0.199 RESID 96 (T): HA 4.169 4.169 4.429 -0.260 RESID 96 (T): C 175.238 175.238 175.719 -0.481 RESID 96 (T): CA 63.038 63.038 63.297 -0.259 RESID 96 (T): CB 69.640 69.640 69.749 -0.109 RESID 96 (T): H 7.951 7.951 7.922 0.029 RESID 97 (V): N 121.118 121.118 121.055 0.063 RESID 97 (V): HA 3.770 3.770 3.742 0.028 RESID 97 (V): C 174.851 174.851 176.715 -1.864 RESID 97 (V): CA 63.272 63.272 65.183 -1.911 RESID 97 (V): CB 30.627 30.627 31.508 -0.881 RESID 97 (V): H 7.175 7.175 7.330 -0.155 RESID 98 (K): N 123.245 123.245 118.807 4.438 RESID 98 (K): HA 4.385 4.385 4.132 0.253 RESID 98 (K): C 175.612 175.612 175.968 -0.356 RESID 98 (K): CA 55.812 55.812 56.723 -0.911 RESID 98 (K): CB 33.804 33.804 30.419 3.385 RESID 98 (K): H 7.712 7.712 8.230 -0.518 RESID 99 (L): N 122.457 122.457 119.144 3.313 RESID 99 (L): HA 4.123 4.123 3.760 0.363 RESID 99 (L): C 177.160 177.160 176.265 0.895 RESID 99 (L): CA 55.309 55.309 55.352 -0.043 RESID 99 (L): CB 42.319 42.319 38.910 3.409 RESID 99 (L): H 8.110 8.110 8.508 -0.398 RESID 100 (E): N 120.800 120.800 118.999 1.801 RESID 100 (E): HA 4.151 4.151 4.227 -0.076 RESID 100 (E): C 176.070 176.070 175.158 0.912 RESID 100 (E): CA 56.740 56.740 56.064 0.676 RESID 100 (E): CB 30.060 30.060 31.500 -1.440 RESID 100 (E): H 8.340 8.340 7.511 0.829 N HA C CA CB H RESID 3 (Q): 2.319 -0.048 ----- 1.393 0.479 -0.937 RESID 4 (C): -0.536 0.531 -1.766 -3.347 14.475 0.251 RESID 5 (E): -2.337 -0.210 0.129 -0.664 -0.061 -0.132 RESID 6 (V): 4.181 0.117 -0.432 0.701 -1.496 0.454 RESID 7 (E): 1.050 -0.468 -0.654 0.545 -0.899 0.338 RESID 8 (A): -0.578 0.572 0.086 -0.804 1.446 -1.064 RESID 9 (A): -3.759 -0.080 0.495 0.575 0.922 -0.764 RESID 10 (V): 0.035 0.429 0.835 -0.248 1.001 0.390 RESID 11 (S): -1.507 -0.262 0.807 1.265 -1.318 -0.168 RESID 12 (G): 9.593 ----- 0.158 1.501 ----- 0.490 RESID 13 (G): -5.256 ----- 0.844 0.211 ----- 0.147 RESID 14 (H): -0.117 0.145 -0.924 -0.445 -1.237 0.335 RESID 15 (V): -4.684 0.275 -1.850 -1.077 0.223 0.242 RESID 16 (T): -2.501 0.323 1.472 -1.006 0.601 -0.490 RESID 17 (L): -0.889 0.640 0.270 0.099 -1.007 0.327 RESID 18 (Q): -6.978 -0.777 -1.226 -0.457 -0.651 -0.532 RESID 19 (G): -1.589 ----- -0.596 0.504 ----- 0.184 RESID 20 (V): -5.864 0.482 0.597 -0.661 1.825 0.345 RESID 21 (I): -0.820 0.006 -0.976 -0.640 2.244 0.109 RESID 22 (T): -5.224 -0.372 -0.307 -0.853 0.620 -0.547 RESID 23 (A): -23.789 0.279 0.683 -0.443 1.747 0.988 RESID 24 (V): -9.214 0.115 -0.673 -1.613 0.170 0.055 RESID 25 (R): -2.686 0.207 -1.628 -0.619 0.390 -0.424 RESID 26 (D): -4.447 -0.179 1.441 -0.749 -0.042 -0.147 RESID 27 (G): -3.304 ----- -1.509 0.766 ----- -0.668 RESID 28 (A): -0.268 -0.092 0.985 -0.202 -0.083 -0.092 RESID 29 (G): -1.327 ----- 1.655 2.583 ----- -0.877 RESID 30 (S): 2.501 0.902 -0.359 0.811 0.730 1.502 RESID 31 (Y): 1.307 0.977 0.450 -0.597 1.828 0.393 RESID 32 (K): 1.153 -0.183 -0.495 1.236 1.211 -0.486 RESID 33 (L): 1.263 0.278 -0.758 0.711 0.606 0.528 RESID 34 (A): -0.213 0.115 0.838 0.601 -1.103 -0.218 RESID 35 (V): 1.871 0.241 -0.841 0.141 0.488 0.448 RESID 36 (D): 0.678 0.409 -0.017 -0.043 0.717 -0.103 RESID 37 (K): -4.833 -0.912 -0.307 0.003 -1.388 -0.156 RESID 38 (A): 1.532 -0.403 1.032 0.113 -0.494 -0.190 RESID 39 (G): -0.366 ----- -0.112 -0.031 ----- -0.908 RESID 40 (A): 2.692 -0.058 0.032 0.423 -0.387 0.155 RESID 41 (A): -2.450 0.048 -0.790 0.398 -0.229 0.227 RESID 42 (G): -0.753 ----- 0.606 -0.094 ----- -0.260 RESID 43 (T): 2.056 -0.033 0.459 1.161 -0.139 0.281 RESID 44 (S): 3.376 -0.026 -0.612 -0.463 -0.387 -0.231 RESID 45 (R): 0.705 0.750 -0.268 0.436 2.248 0.017 RESID 46 (I): 0.156 0.163 -0.284 -0.321 1.752 0.054 RESID 47 (K): -1.072 0.604 0.282 -0.427 0.006 0.097 RESID 48 (Q): -2.708 0.032 -0.247 -0.364 0.167 -0.030 RESID 49 (A): -0.239 -0.897 -0.477 -0.052 0.887 0.109 RESID 50 (G): -2.673 ----- -1.271 -0.423 ----- -1.559 RESID 51 (A): 0.961 0.361 1.500 -0.065 0.452 0.377 RESID 52 (F): -7.582 0.155 -1.065 0.714 -0.312 -0.560 RESID 53 (T): 1.509 0.151 -0.409 0.646 1.999 1.992 RESID 54 (A): 0.048 0.004 1.629 0.699 -0.395 0.449 RESID 55 (I): 2.336 0.118 0.856 -0.479 -1.742 -0.671 RESID 56 (A): 1.334 -0.863 -0.355 1.752 0.076 0.338 RESID 57 (E): -5.606 -0.167 -0.457 0.345 -1.466 0.113 RESID 58 (Q): 1.429 -0.071 0.199 0.258 -0.649 0.250 RESID 59 (R): 1.283 -0.266 0.223 0.991 0.312 -0.134 RESID 60 (V): -0.849 -0.048 -0.390 -0.016 0.027 -0.149 RESID 61 (T): -3.225 0.388 0.745 -1.232 0.554 -0.301 RESID 62 (V): -7.645 0.160 -0.606 -2.081 -0.713 -0.343 RESID 63 (G): -5.913 ----- -1.467 -1.254 ----- -0.835 RESID 64 (N): -4.519 -0.502 -1.968 2.383 0.334 0.821 RESID 65 (V): 5.146 -0.311 -0.461 2.087 -1.166 -0.398 RESID 66 (V): 2.209 0.399 -0.607 -0.158 0.392 -0.001 RESID 67 (L): -1.110 0.216 0.370 0.346 3.441 -0.019 RESID 68 (D): 0.790 0.267 0.561 1.979 -0.442 0.095 RESID 69 (Y): -3.019 0.219 0.409 -0.696 1.486 0.678 RESID 70 (S): -1.639 -0.106 0.244 0.040 -0.820 -1.525 RESID 71 (S): 3.561 -0.092 -1.175 -0.395 -0.412 0.490 RESID 72 (A): 0.768 -0.089 0.749 0.693 0.339 -0.090 RESID 73 (N): -1.099 0.505 -0.791 -0.836 1.113 -0.285 RESID 74 (R): -3.690 0.358 0.769 -0.203 3.078 0.351 RESID 75 (Y): -2.104 -0.156 -0.431 0.463 0.392 0.613 RESID 76 (A): -1.872 -0.096 1.066 0.507 0.042 -0.535 RESID 77 (A): -1.514 -0.012 -1.058 0.845 1.260 0.373 RESID 78 (R): 4.226 -0.559 -0.710 -0.388 1.600 -0.341 RESID 79 (L): 3.536 0.143 -1.148 -0.111 -0.303 -0.122 RESID 80 (D): -1.529 -0.026 0.877 0.945 0.717 0.121 RESID 81 (V): -3.567 0.327 -0.374 0.142 3.067 0.082 RESID 82 (S): -0.575 0.019 -0.535 0.454 0.153 0.334 RESID 83 (F): 0.481 0.035 -0.374 -0.888 1.113 0.207 RESID 84 (G): 0.991 ----- 0.262 0.535 ----- 0.342 RESID 85 (S): 1.055 -0.104 -0.823 1.029 -1.041 0.286 RESID 86 (V): -2.449 0.266 0.969 -0.644 0.748 0.224 RESID 87 (T): -4.772 0.144 0.807 -1.303 1.584 -0.097 RESID 88 (I): -3.286 0.049 1.090 0.484 1.048 0.196 RESID 89 (Q): 3.141 0.250 0.632 -0.144 1.591 0.303 RESID 90 (C): -2.151 0.158 -0.500 -2.876 18.948 0.269 RESID 91 (N): -3.110 0.113 1.176 -0.172 1.058 0.273 RESID 92 (L): -1.316 -0.189 0.279 0.209 1.539 -0.262 RESID 93 (D): 1.014 0.207 0.092 -1.345 -0.654 0.510 RESID 94 (P): ----- -0.295 0.829 0.114 0.383 ----- RESID 95 (E): 0.115 -0.008 0.555 0.058 0.013 -0.311 RESID 96 (T): -0.199 -0.260 -0.481 -0.259 -0.109 0.029 RESID 97 (V): 0.063 0.028 -1.864 -1.911 -0.881 -0.155 RESID 98 (K): 4.438 0.253 -0.356 -0.911 3.385 -0.518 RESID 99 (L): 3.313 0.363 0.895 -0.043 3.409 -0.398 RESID 100 (E): 1.801 -0.076 0.912 0.676 -1.440 0.829 DATA CS_STAT_INFO N RMS: 3.971 ppm Count: 98 Average Difference: 0.968 +/- 3.872 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 109 Average Difference: -0.087 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 98 Average Difference: 0.084 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 99 Average Difference: 0.005 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 2.817 ppm Count: 89 Average Difference: -0.793 +/- 2.719 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 98 Average Difference: 0.002 +/- 0.535 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 119.870 3.210 RESID 2 (V): HA 4.678 4.678 4.225 0.453 RESID 2 (V): C 171.871 171.871 174.437 -2.566 RESID 2 (V): CA 59.500 59.500 60.936 -1.436 RESID 2 (V): CB 34.185 34.185 33.293 0.892 RESID 2 (V): H 8.041 8.041 8.488 -0.447 RESID 3 (Q): N 123.080 123.080 122.844 0.236 RESID 3 (Q): HA 4.660 4.660 4.675 -0.015 RESID 3 (Q): CA 54.109 54.109 53.729 0.380 RESID 3 (Q): CB 33.338 33.338 33.035 0.303 RESID 3 (Q): H 8.126 8.126 8.761 -0.635 RESID 4 (C): N 115.260 115.260 119.731 -4.471 RESID 4 (C): HA 5.676 5.676 5.088 0.588 RESID 4 (C): C 171.720 171.720 173.500 -1.780 RESID 4 (C): CA 53.402 53.402 56.549 -3.147 RESID 4 (C): CB 45.525 45.525 30.571 14.954 RESID 4 (C): H 8.909 8.909 8.463 0.446 RESID 5 (E): N 117.764 117.764 120.595 -2.831 RESID 5 (E): HA 4.479 4.479 4.722 -0.243 RESID 5 (E): C 174.088 174.088 174.255 -0.167 RESID 5 (E): CA 54.838 54.838 54.672 0.166 RESID 5 (E): CB 34.155 34.155 34.070 0.085 RESID 5 (E): H 8.580 8.580 8.512 0.068 RESID 6 (V): N 120.471 120.471 115.988 4.483 RESID 6 (V): HA 4.427 4.427 4.297 0.130 RESID 6 (V): C 174.211 174.211 174.206 0.005 RESID 6 (V): CA 61.540 61.540 61.003 0.537 RESID 6 (V): CB 32.618 32.618 32.912 -0.294 RESID 6 (V): H 8.588 8.588 8.200 0.388 RESID 7 (E): N 125.816 125.816 126.339 -0.523 RESID 7 (E): HA 4.548 4.548 4.775 -0.227 RESID 7 (E): C 174.194 174.194 175.090 -0.896 RESID 7 (E): CA 54.524 54.524 53.959 0.565 RESID 7 (E): CB 33.291 33.291 33.256 0.035 RESID 7 (E): H 8.820 8.820 8.047 0.773 RESID 8 (A): N 122.882 122.882 122.971 -0.089 RESID 8 (A): HA 5.238 5.238 4.635 0.603 RESID 8 (A): C 175.557 175.557 175.555 0.002 RESID 8 (A): CA 49.950 49.950 51.145 -1.195 RESID 8 (A): CB 22.730 22.730 21.396 1.334 RESID 8 (A): H 8.410 8.410 8.357 0.053 RESID 9 (A): N 124.110 124.110 127.867 -3.757 RESID 9 (A): HA 4.691 4.691 4.801 -0.110 RESID 9 (A): C 176.300 176.300 175.802 0.498 RESID 9 (A): CA 50.825 50.825 50.565 0.260 RESID 9 (A): CB 21.240 21.240 20.602 0.638 RESID 9 (A): H 8.407 8.407 9.118 -0.711 RESID 10 (V): N 126.780 126.780 126.144 0.636 RESID 10 (V): HA 4.379 4.379 4.033 0.346 RESID 10 (V): C 175.717 175.717 175.654 0.063 RESID 10 (V): CA 61.580 61.580 62.933 -1.353 RESID 10 (V): CB 32.209 32.209 32.178 0.031 RESID 10 (V): H 8.860 8.860 7.968 0.892 RESID 11 (S): N 120.868 120.868 124.409 -3.541 RESID 11 (S): HA 4.448 4.448 4.714 -0.266 RESID 11 (S): C 175.498 175.498 174.605 0.893 RESID 11 (S): CA 57.590 57.590 56.165 1.425 RESID 11 (S): CB 64.000 64.000 64.719 -0.719 RESID 11 (S): H 8.478 8.478 9.018 -0.540 RESID 12 (G): N 116.896 116.896 107.203 9.693 RESID 12 (G): C 174.994 174.994 174.748 0.246 RESID 12 (G): CA 47.515 47.515 45.774 1.741 RESID 12 (G): H 9.120 9.120 8.617 0.503 RESID 13 (G): N 108.984 108.984 114.376 -5.392 RESID 13 (G): C 174.440 174.440 173.503 0.937 RESID 13 (G): CA 45.383 45.383 44.950 0.433 RESID 13 (G): H 8.816 8.816 8.511 0.305 RESID 14 (H): N 118.737 118.737 118.185 0.552 RESID 14 (H): HA 5.458 5.458 5.417 0.041 RESID 14 (H): C 172.243 172.243 173.462 -1.219 RESID 14 (H): CA 54.905 54.905 55.220 -0.315 RESID 14 (H): CB 32.311 32.311 33.846 -1.536 RESID 14 (H): H 8.084 8.084 7.606 0.478 RESID 15 (V): N 120.204 120.204 123.721 -3.517 RESID 15 (V): HA 4.932 4.932 4.639 0.293 RESID 15 (V): C 172.314 172.314 174.222 -1.908 RESID 15 (V): CA 58.540 58.540 59.841 -1.301 RESID 15 (V): CB 34.285 34.285 34.254 0.031 RESID 15 (V): H 9.369 9.369 9.244 0.125 RESID 16 (T): N 123.685 123.685 126.729 -3.044 RESID 16 (T): HA 5.220 5.220 4.601 0.619 RESID 16 (T): C 174.478 174.478 172.783 1.695 RESID 16 (T): CA 61.481 61.481 62.630 -1.149 RESID 16 (T): CB 70.017 70.017 69.209 0.808 RESID 16 (T): H 8.604 8.604 9.163 -0.559 RESID 17 (L): N 128.958 128.958 129.448 -0.490 RESID 17 (L): HA 5.407 5.407 4.626 0.781 RESID 17 (L): C 174.481 174.481 174.111 0.370 RESID 17 (L): CA 53.999 53.999 53.953 0.046 RESID 17 (L): CB 44.108 44.108 44.750 -0.642 RESID 17 (L): H 9.627 9.627 9.190 0.437 RESID 18 (Q): N 115.227 115.227 120.905 -5.678 RESID 18 (Q): HA 4.465 4.465 4.964 -0.499 RESID 18 (Q): C 174.042 174.042 174.537 -0.495 RESID 18 (Q): CA 53.725 53.725 54.168 -0.443 RESID 18 (Q): CB 31.767 31.767 32.638 -0.871 RESID 18 (Q): H 8.243 8.243 8.299 -0.056 RESID 19 (G): N 107.795 107.795 108.754 -0.959 RESID 19 (G): C 172.005 172.005 173.098 -1.093 RESID 19 (G): CA 44.485 44.485 43.834 0.651 RESID 19 (G): H 9.100 9.100 9.045 0.055 RESID 20 (V): N 120.951 120.951 126.879 -5.928 RESID 20 (V): HA 4.634 4.634 4.094 0.540 RESID 20 (V): C 175.670 175.670 175.421 0.249 RESID 20 (V): CA 61.380 61.380 62.651 -1.271 RESID 20 (V): CB 33.990 33.990 31.526 2.464 RESID 20 (V): H 8.859 8.859 8.285 0.574 RESID 21 (I): N 129.511 129.511 130.977 -1.466 RESID 21 (I): HA 4.443 4.443 4.377 0.066 RESID 21 (I): C 174.567 174.567 175.660 -1.093 RESID 21 (I): CA 59.883 59.883 60.563 -0.680 RESID 21 (I): CB 41.152 41.152 38.462 2.690 RESID 21 (I): H 9.304 9.304 9.180 0.124 RESID 22 (T): N 120.311 120.311 125.775 -5.464 RESID 22 (T): HA 4.479 4.479 5.011 -0.532 RESID 22 (T): C 172.996 172.996 173.372 -0.376 RESID 22 (T): CA 61.647 61.647 62.456 -0.809 RESID 22 (T): CB 70.230 70.230 69.591 0.639 RESID 22 (T): H 8.063 8.063 8.414 -0.351 RESID 23 (A): N 104.959 104.959 129.085 -24.126 RESID 23 (A): HA 5.056 5.056 4.841 0.215 RESID 23 (A): C 177.722 177.722 177.082 0.640 RESID 23 (A): CA 49.963 49.963 50.114 -0.151 RESID 23 (A): CB 22.915 22.915 21.077 1.838 RESID 23 (A): H 9.764 9.764 8.688 1.076 RESID 24 (V): N 113.370 113.370 122.317 -8.947 RESID 24 (V): HA 4.083 4.083 3.954 0.129 RESID 24 (V): C 174.539 174.539 175.221 -0.682 RESID 24 (V): CA 62.339 62.339 64.007 -1.668 RESID 24 (V): CB 31.933 31.933 31.813 0.120 RESID 24 (V): H 8.239 8.239 8.080 0.159 RESID 25 (R): N 116.002 116.002 118.176 -2.174 RESID 25 (R): HA 4.740 4.740 4.563 0.177 RESID 25 (R): C 172.797 172.797 174.958 -2.161 RESID 25 (R): CA 53.284 53.284 53.955 -0.670 RESID 25 (R): CB 33.542 33.542 32.689 0.853 RESID 25 (R): H 7.308 7.308 7.764 -0.456 RESID 26 (D): N 118.075 118.075 122.370 -4.295 RESID 26 (D): HA 4.665 4.665 5.112 -0.447 RESID 26 (D): C 177.721 177.721 176.096 1.625 RESID 26 (D): CA 53.911 53.911 53.628 0.283 RESID 26 (D): CB 41.143 41.143 41.814 -0.671 RESID 26 (D): H 8.301 8.301 8.412 -0.111 RESID 27 (G): N 106.966 106.966 109.114 -2.148 RESID 27 (G): C 170.472 170.472 172.173 -1.701 RESID 27 (G): CA 46.213 46.213 44.890 1.323 RESID 27 (G): H 8.276 8.276 8.676 -0.400 RESID 28 (A): N 122.805 122.805 123.513 -0.708 RESID 28 (A): HA 4.898 4.898 5.009 -0.111 RESID 28 (A): C 176.720 176.720 175.434 1.286 RESID 28 (A): CA 50.756 50.756 50.974 -0.218 RESID 28 (A): CB 21.482 21.482 21.870 -0.388 RESID 28 (A): H 8.065 8.065 8.147 -0.082 RESID 29 (G): N 106.538 106.538 106.016 0.522 RESID 29 (G): C 172.866 172.866 170.682 2.184 RESID 29 (G): CA 45.538 45.538 43.669 1.869 RESID 29 (G): H 7.654 7.654 8.758 -1.104 RESID 30 (S): N 116.216 116.216 113.289 2.927 RESID 30 (S): HA 5.564 5.564 4.475 1.089 RESID 30 (S): C 172.216 172.216 172.551 -0.335 RESID 30 (S): CA 57.505 57.505 56.542 0.963 RESID 30 (S): CB 66.321 66.321 65.687 0.634 RESID 30 (S): H 9.185 9.185 7.696 1.489 RESID 31 (Y): N 118.467 118.467 116.875 1.592 RESID 31 (Y): HA 6.035 6.035 5.062 0.973 RESID 31 (Y): C 174.138 174.138 173.903 0.235 RESID 31 (Y): CA 55.806 55.806 56.367 -0.561 RESID 31 (Y): CB 43.091 43.091 41.485 1.606 RESID 31 (Y): H 9.215 9.215 8.570 0.645 RESID 32 (K): N 121.086 121.086 120.277 0.809 RESID 32 (K): HA 4.772 4.772 4.967 -0.195 RESID 32 (K): C 173.750 173.750 174.304 -0.554 RESID 32 (K): CA 56.495 56.495 55.237 1.258 RESID 32 (K): CB 35.800 35.800 34.618 1.182 RESID 32 (K): H 8.904 8.904 9.374 -0.470 RESID 33 (L): N 128.296 128.296 127.210 1.086 RESID 33 (L): HA 5.329 5.329 4.959 0.370 RESID 33 (L): C 173.389 173.389 174.169 -0.780 RESID 33 (L): CA 53.547 53.547 52.986 0.561 RESID 33 (L): CB 45.460 45.460 44.559 0.901 RESID 33 (L): H 9.663 9.663 9.014 0.649 RESID 34 (A): N 129.791 129.791 130.544 -0.753 RESID 34 (A): HA 5.419 5.419 5.027 0.392 RESID 34 (A): C 176.313 176.313 175.260 1.053 RESID 34 (A): CA 50.605 50.605 50.050 0.555 RESID 34 (A): CB 21.237 21.237 22.126 -0.889 RESID 34 (A): H 9.044 9.044 9.285 -0.241 RESID 35 (V): N 124.532 124.532 123.946 0.586 RESID 35 (V): HA 4.844 4.844 4.506 0.338 RESID 35 (V): C 173.511 173.511 174.439 -0.928 RESID 35 (V): CA 61.113 61.113 61.622 -0.509 RESID 35 (V): CB 35.152 35.152 34.448 0.704 RESID 35 (V): H 9.332 9.332 8.133 1.198 RESID 36 (D): N 127.077 127.077 125.763 1.314 RESID 36 (D): HA 5.560 5.560 5.447 0.113 RESID 36 (D): C 174.146 174.146 175.169 -1.023 RESID 36 (D): CA 53.219 53.219 52.838 0.381 RESID 36 (D): CB 44.387 44.387 43.730 0.657 RESID 36 (D): H 9.169 9.169 9.328 -0.159 RESID 37 (K): N 122.568 122.568 125.508 -2.940 RESID 37 (K): HA 4.673 4.673 5.274 -0.601 RESID 37 (K): C 173.710 173.710 175.415 -1.705 RESID 37 (K): CA 54.410 54.410 54.891 -0.481 RESID 37 (K): CB 34.907 34.907 35.596 -0.689 RESID 37 (K): H 8.665 8.665 9.135 -0.470 RESID 38 (A): N 130.221 130.221 124.431 5.790 RESID 38 (A): HA 4.983 4.983 5.142 -0.159 RESID 38 (A): C 176.141 176.141 175.253 0.888 RESID 38 (A): CA 51.093 51.093 51.366 -0.273 RESID 38 (A): CB 21.778 21.778 21.330 0.448 RESID 38 (A): H 8.798 8.798 9.026 -0.228 RESID 39 (G): N 109.328 109.328 109.534 -0.206 RESID 39 (G): C 174.208 174.208 174.292 -0.084 RESID 39 (G): CA 44.645 44.645 44.358 0.287 RESID 39 (G): H 7.851 7.851 8.356 -0.505 RESID 40 (A): N 125.088 125.088 122.178 2.910 RESID 40 (A): HA 4.051 4.051 4.074 -0.023 RESID 40 (A): C 178.917 178.917 178.506 0.411 RESID 40 (A): CA 54.841 54.841 54.495 0.346 RESID 40 (A): CB 18.293 18.293 18.618 -0.325 RESID 40 (A): H 8.766 8.766 8.426 0.340 RESID 41 (A): N 117.569 117.569 119.990 -2.421 RESID 41 (A): HA 4.419 4.419 4.395 0.024 RESID 41 (A): C 177.136 177.136 177.758 -0.622 RESID 41 (A): CA 51.929 51.929 51.353 0.576 RESID 41 (A): CB 18.774 18.774 18.792 -0.018 RESID 41 (A): H 8.300 8.300 8.087 0.213 RESID 42 (G): N 106.796 106.796 107.386 -0.590 RESID 42 (G): C 173.379 173.379 172.992 0.387 RESID 42 (G): CA 44.336 44.336 44.472 -0.136 RESID 42 (G): H 7.577 7.577 7.839 -0.262 RESID 43 (T): N 116.541 116.541 114.453 2.088 RESID 43 (T): HA 5.263 5.263 5.112 0.151 RESID 43 (T): C 174.244 174.244 173.985 0.259 RESID 43 (T): CA 61.137 61.137 60.929 0.208 RESID 43 (T): CB 70.759 70.759 69.855 0.904 RESID 43 (T): H 8.526 8.526 8.226 0.300 RESID 44 (S): N 120.903 120.903 120.636 0.267 RESID 44 (S): HA 4.759 4.759 4.735 0.024 RESID 44 (S): C 172.241 172.241 173.349 -1.108 RESID 44 (S): CA 57.340 57.340 57.200 0.140 RESID 44 (S): CB 65.568 65.568 66.792 -1.224 RESID 44 (S): H 8.904 8.904 8.888 0.016 RESID 45 (R): N 124.546 124.546 123.426 1.120 RESID 45 (R): HA 5.489 5.489 4.769 0.720 RESID 45 (R): C 175.520 175.520 175.771 -0.251 RESID 45 (R): CA 55.101 55.101 54.704 0.397 RESID 45 (R): CB 32.760 32.760 31.392 1.368 RESID 45 (R): H 8.579 8.579 8.566 0.013 RESID 46 (I): N 127.920 127.920 125.121 2.799 RESID 46 (I): HA 4.460 4.460 4.283 0.177 RESID 46 (I): C 174.450 174.450 174.867 -0.417 RESID 46 (I): CA 60.220 60.220 60.268 -0.048 RESID 46 (I): CB 41.290 41.290 41.238 0.052 RESID 46 (I): H 9.344 9.344 9.230 0.114 RESID 47 (K): N 126.061 126.061 125.897 0.164 RESID 47 (K): HA 5.514 5.514 4.636 0.878 RESID 47 (K): C 175.790 175.790 175.089 0.701 RESID 47 (K): CA 54.870 54.870 55.434 -0.563 RESID 47 (K): CB 35.386 35.386 34.523 0.863 RESID 47 (K): H 8.734 8.734 8.556 0.178 RESID 48 (Q): N 122.633 122.633 124.775 -2.142 RESID 48 (Q): HA 4.669 4.669 4.623 0.046 RESID 48 (Q): C 173.659 173.659 173.667 -0.008 RESID 48 (Q): CA 54.895 54.895 55.073 -0.178 RESID 48 (Q): CB 33.072 33.072 32.554 0.518 RESID 48 (Q): H 9.228 9.228 9.067 0.161 RESID 49 (A): N 125.634 125.634 125.948 -0.314 RESID 49 (A): HA 4.544 4.544 5.203 -0.659 RESID 49 (A): C 175.881 175.881 176.092 -0.211 RESID 49 (A): CA 50.993 50.993 51.337 -0.344 RESID 49 (A): CB 22.620 22.620 21.450 1.170 RESID 49 (A): H 8.557 8.557 8.474 0.083 RESID 50 (G): N 105.483 105.483 109.699 -4.216 RESID 50 (G): C 170.217 170.217 171.670 -1.453 RESID 50 (G): CA 45.670 45.670 46.245 -0.576 RESID 50 (G): H 6.865 6.865 8.597 -1.732 RESID 51 (A): N 122.908 122.908 121.704 1.204 RESID 51 (A): HA 5.265 5.265 4.721 0.544 RESID 51 (A): C 176.793 176.793 175.131 1.662 RESID 51 (A): CA 50.736 50.736 50.668 0.068 RESID 51 (A): CB 21.840 21.840 21.797 0.043 RESID 51 (A): H 8.522 8.522 8.072 0.450 RESID 52 (F): N 115.156 115.156 118.293 -3.137 RESID 52 (F): HA 5.106 5.106 4.846 0.260 RESID 52 (F): C 172.832 172.832 173.544 -0.712 RESID 52 (F): CA 56.890 56.890 57.550 -0.660 RESID 52 (F): CB 42.428 42.428 42.605 -0.177 RESID 52 (F): H 8.191 8.191 8.940 -0.749 RESID 53 (T): N 116.180 116.180 114.855 1.325 RESID 53 (T): HA 4.631 4.631 4.570 0.061 RESID 53 (T): C 172.769 172.769 172.846 -0.077 RESID 53 (T): CA 61.610 61.610 60.855 0.755 RESID 53 (T): CB 70.736 70.736 68.890 1.846 RESID 53 (T): H 8.650 8.650 6.748 1.902 RESID 54 (A): N 127.969 127.969 128.630 -0.661 RESID 54 (A): HA 4.748 4.748 4.777 -0.029 RESID 54 (A): C 176.369 176.369 175.059 1.310 RESID 54 (A): CA 51.397 51.397 50.396 1.001 RESID 54 (A): CB 22.010 22.010 22.234 -0.224 RESID 54 (A): H 9.353 9.353 8.548 0.805 RESID 55 (I): N 123.326 123.326 121.221 2.105 RESID 55 (I): HA 4.391 4.391 4.246 0.145 RESID 55 (I): C 176.079 176.079 175.584 0.495 RESID 55 (I): CA 59.138 59.138 59.926 -0.788 RESID 55 (I): CB 39.451 39.451 40.557 -1.106 RESID 55 (I): H 7.856 7.856 8.649 -0.793 RESID 56 (A): N 130.280 130.280 128.352 1.928 RESID 56 (A): HA 3.493 3.493 4.338 -0.845 RESID 56 (A): C 177.405 177.405 177.633 -0.228 RESID 56 (A): CA 54.156 54.156 52.295 1.861 RESID 56 (A): CB 18.871 18.871 18.762 0.110 RESID 56 (A): H 9.104 9.104 8.455 0.649 RESID 57 (E): N 113.081 113.081 119.420 -6.339 RESID 57 (E): HA 3.614 3.614 3.777 -0.163 RESID 57 (E): C 174.959 174.959 175.117 -0.158 RESID 57 (E): CA 58.080 58.080 57.423 0.657 RESID 57 (E): CB 27.141 27.141 28.312 -1.171 RESID 57 (E): H 9.007 9.007 8.938 0.069 RESID 58 (Q): N 119.796 119.796 117.967 1.829 RESID 58 (Q): HA 4.519 4.519 4.623 -0.104 RESID 58 (Q): C 175.217 175.217 174.651 0.566 RESID 58 (Q): CA 54.379 54.379 53.769 0.610 RESID 58 (Q): CB 30.102 30.102 31.625 -1.523 RESID 58 (Q): H 8.061 8.061 7.793 0.268 RESID 59 (R): N 124.810 124.810 123.211 1.599 RESID 59 (R): HA 4.286 4.286 4.481 -0.195 RESID 59 (R): C 176.396 176.396 176.037 0.359 RESID 59 (R): CA 56.810 56.810 55.517 1.293 RESID 59 (R): CB 30.906 30.906 30.420 0.486 RESID 59 (R): H 8.486 8.486 8.599 -0.113 RESID 60 (V): N 127.238 127.238 128.760 -1.522 RESID 60 (V): HA 4.319 4.319 4.366 -0.047 RESID 60 (V): C 174.543 174.543 174.770 -0.227 RESID 60 (V): CA 61.227 61.227 61.261 -0.034 RESID 60 (V): CB 34.177 34.177 34.055 0.122 RESID 60 (V): H 9.033 9.033 9.120 -0.087 RESID 61 (T): N 120.913 120.913 124.730 -3.817 RESID 61 (T): HA 5.096 5.096 4.663 0.433 RESID 61 (T): C 174.645 174.645 173.715 0.930 RESID 61 (T): CA 60.686 60.686 62.722 -2.036 RESID 61 (T): CB 69.710 69.710 69.404 0.306 RESID 61 (T): H 8.340 8.340 8.649 -0.309 RESID 62 (V): N 117.650 117.650 126.725 -9.075 RESID 62 (V): HA 4.294 4.294 4.097 0.197 RESID 62 (V): C 174.530 174.530 174.856 -0.326 RESID 62 (V): CA 58.641 58.641 60.762 -2.121 RESID 62 (V): CB 34.263 34.263 34.978 -0.715 RESID 62 (V): H 8.658 8.658 8.956 -0.298 RESID 63 (G): N 107.924 107.924 113.217 -5.293 RESID 63 (G): C 172.475 172.475 173.328 -0.853 RESID 63 (G): CA 43.668 43.668 44.875 -1.207 RESID 63 (G): H 7.857 7.857 8.395 -0.538 RESID 64 (N): N 116.073 116.073 120.708 -4.635 RESID 64 (N): HA 4.530 4.530 4.603 -0.073 RESID 64 (N): C 173.307 173.307 174.689 -1.382 RESID 64 (N): CA 55.380 55.380 53.239 2.141 RESID 64 (N): CB 39.159 39.159 39.055 0.104 RESID 64 (N): H 8.933 8.933 8.052 0.881 RESID 65 (V): N 126.612 126.612 128.521 -1.909 RESID 65 (V): HA 4.238 4.238 4.300 -0.062 RESID 65 (V): C 173.538 173.538 174.414 -0.876 RESID 65 (V): CA 61.970 61.970 60.826 1.144 RESID 65 (V): CB 33.829 33.829 33.965 -0.136 RESID 65 (V): H 8.548 8.548 8.708 -0.160 RESID 66 (V): N 127.886 127.886 127.769 0.117 RESID 66 (V): HA 4.990 4.990 4.527 0.463 RESID 66 (V): C 175.271 175.271 175.711 -0.440 RESID 66 (V): CA 61.360 61.360 61.866 -0.506 RESID 66 (V): CB 32.923 32.923 32.404 0.519 RESID 66 (V): H 8.364 8.364 8.385 -0.021 RESID 67 (L): N 126.454 126.454 127.232 -0.778 RESID 67 (L): HA 4.955 4.955 4.655 0.300 RESID 67 (L): C 176.547 176.547 176.131 0.416 RESID 67 (L): CA 52.492 52.492 51.797 0.695 RESID 67 (L): CB 46.685 46.685 43.112 3.573 RESID 67 (L): H 9.050 9.050 9.051 -0.001 RESID 68 (D): N 119.799 119.799 119.194 0.605 RESID 68 (D): HA 4.609 4.609 4.484 0.125 RESID 68 (D): C 176.247 176.247 175.559 0.688 RESID 68 (D): CA 55.492 55.492 53.754 1.738 RESID 68 (D): CB 40.566 40.566 40.991 -0.425 RESID 68 (D): H 8.722 8.722 8.669 0.053 RESID 69 (Y): N 123.398 123.398 125.879 -2.481 RESID 69 (Y): HA 4.651 4.651 4.481 0.170 RESID 69 (Y): C 174.253 174.253 174.242 0.011 RESID 69 (Y): CA 57.767 57.767 59.208 -1.441 RESID 69 (Y): CB 40.067 40.067 38.867 1.200 RESID 69 (Y): H 8.603 8.603 7.969 0.634 RESID 70 (S): N 121.308 121.308 122.001 -0.693 RESID 70 (S): HA 4.059 4.059 4.223 -0.164 RESID 70 (S): C 174.851 174.851 174.155 0.696 RESID 70 (S): CA 56.341 56.341 56.877 -0.536 RESID 70 (S): CB 64.634 64.634 65.489 -0.855 RESID 70 (S): H 6.749 6.749 8.233 -1.484 RESID 71 (S): N 122.764 122.764 120.656 2.108 RESID 71 (S): HA 4.221 4.221 4.250 -0.029 RESID 71 (S): C 174.098 174.098 175.459 -1.361 RESID 71 (S): CA 60.326 60.326 60.256 0.070 RESID 71 (S): CB 62.814 62.814 63.225 -0.411 RESID 71 (S): H 8.907 8.907 8.291 0.616 RESID 72 (A): N 122.199 122.199 120.664 1.535 RESID 72 (A): HA 4.320 4.320 4.419 -0.099 RESID 72 (A): C 177.749 177.749 176.840 0.909 RESID 72 (A): CA 52.283 52.283 51.520 0.763 RESID 72 (A): CB 18.950 18.950 18.461 0.489 RESID 72 (A): H 7.869 7.869 7.973 -0.104 RESID 73 (N): N 116.297 116.297 116.977 -0.680 RESID 73 (N): HA 5.076 5.076 4.451 0.625 RESID 73 (N): C 173.794 173.794 174.916 -1.122 RESID 73 (N): CA 51.612 51.612 53.117 -1.505 RESID 73 (N): CB 40.647 40.647 39.009 1.638 RESID 73 (N): H 7.265 7.265 7.482 -0.217 RESID 74 (R): N 118.937 118.937 123.449 -4.512 RESID 74 (R): HA 4.684 4.684 4.486 0.198 RESID 74 (R): C 174.943 174.943 174.078 0.865 RESID 74 (R): CA 54.523 54.523 54.193 0.330 RESID 74 (R): CB 32.331 32.331 29.806 2.525 RESID 74 (R): H 8.529 8.529 7.963 0.566 RESID 75 (Y): N 122.282 122.282 124.182 -1.900 RESID 75 (Y): HA 5.159 5.159 4.842 0.317 RESID 75 (Y): C 173.593 173.593 174.152 -0.559 RESID 75 (Y): CA 57.080 57.080 56.972 0.108 RESID 75 (Y): CB 41.202 41.202 41.146 0.056 RESID 75 (Y): H 8.691 8.691 8.498 0.193 RESID 76 (A): N 122.606 122.606 124.515 -1.909 RESID 76 (A): HA 4.788 4.788 4.872 -0.084 RESID 76 (A): C 175.765 175.765 174.782 0.983 RESID 76 (A): CA 50.543 50.543 49.932 0.611 RESID 76 (A): CB 23.070 23.070 22.928 0.142 RESID 76 (A): H 8.688 8.688 9.259 -0.571 RESID 77 (A): N 119.325 119.325 120.698 -1.373 RESID 77 (A): HA 5.488 5.488 5.406 0.082 RESID 77 (A): C 174.473 174.473 175.633 -1.160 RESID 77 (A): CA 51.813 51.813 51.060 0.753 RESID 77 (A): CB 24.137 24.137 22.898 1.239 RESID 77 (A): H 8.584 8.584 8.241 0.343 RESID 78 (R): N 122.822 122.822 118.586 4.236 RESID 78 (R): HA 4.938 4.938 5.526 -0.588 RESID 78 (R): C 173.170 173.170 173.676 -0.506 RESID 78 (R): CA 54.890 54.890 54.809 0.081 RESID 78 (R): CB 34.467 34.467 32.508 1.959 RESID 78 (R): H 8.807 8.807 9.205 -0.398 RESID 79 (L): N 130.548 130.548 127.087 3.461 RESID 79 (L): HA 5.440 5.440 5.241 0.199 RESID 79 (L): C 173.434 173.434 174.534 -1.100 RESID 79 (L): CA 53.186 53.186 53.381 -0.195 RESID 79 (L): CB 45.369 45.369 45.760 -0.391 RESID 79 (L): H 9.055 9.055 8.832 0.223 RESID 80 (D): N 125.928 125.928 128.198 -2.270 RESID 80 (D): HA 5.480 5.480 5.474 0.006 RESID 80 (D): C 175.805 175.805 175.689 0.116 RESID 80 (D): CA 53.794 53.794 54.257 -0.463 RESID 80 (D): CB 44.119 44.119 42.580 1.539 RESID 80 (D): H 9.251 9.251 9.233 0.018 RESID 81 (V): N 123.295 123.295 126.678 -3.383 RESID 81 (V): HA 4.843 4.843 4.408 0.435 RESID 81 (V): C 174.136 174.136 174.600 -0.464 RESID 81 (V): CA 61.438 61.438 61.968 -0.530 RESID 81 (V): CB 35.299 35.299 32.738 2.561 RESID 81 (V): H 8.947 8.947 8.886 0.061 RESID 82 (S): N 122.698 122.698 123.517 -0.819 RESID 82 (S): HA 5.380 5.380 5.533 -0.153 RESID 82 (S): C 173.016 173.016 172.948 0.068 RESID 82 (S): CA 57.195 57.195 57.055 0.140 RESID 82 (S): CB 64.477 64.477 64.662 -0.185 RESID 82 (S): H 9.026 9.026 8.828 0.198 RESID 83 (F): N 127.305 127.305 129.599 -2.294 RESID 83 (F): HA 4.781 4.781 4.915 -0.134 RESID 83 (F): C 174.741 174.741 174.994 -0.253 RESID 83 (F): CA 57.376 57.376 57.408 -0.032 RESID 83 (F): CB 42.094 42.094 40.692 1.402 RESID 83 (F): H 9.012 9.012 9.018 -0.006 RESID 84 (G): N 117.337 117.337 117.457 -0.120 RESID 84 (G): C 175.295 175.295 174.810 0.485 RESID 84 (G): CA 47.086 47.086 46.134 0.952 RESID 84 (G): H 8.784 8.784 8.555 0.229 RESID 85 (S): N 120.553 120.553 119.333 1.220 RESID 85 (S): HA 4.383 4.383 4.392 -0.009 RESID 85 (S): C 173.796 173.796 174.682 -0.886 RESID 85 (S): CA 59.095 59.095 58.404 0.691 RESID 85 (S): CB 63.360 63.360 63.681 -0.321 RESID 85 (S): H 8.687 8.687 8.347 0.340 RESID 86 (V): N 121.297 121.297 122.485 -1.188 RESID 86 (V): HA 4.504 4.504 4.324 0.180 RESID 86 (V): C 174.888 174.888 173.918 0.970 RESID 86 (V): CA 61.610 61.610 61.058 0.552 RESID 86 (V): CB 34.210 34.210 32.880 1.330 RESID 86 (V): H 7.963 7.963 7.281 0.682 RESID 87 (T): N 119.631 119.631 124.406 -4.775 RESID 87 (T): HA 5.551 5.551 5.393 0.158 RESID 87 (T): C 174.271 174.271 173.466 0.805 RESID 87 (T): CA 60.550 60.550 61.193 -0.643 RESID 87 (T): CB 71.350 71.350 70.000 1.350 RESID 87 (T): H 8.302 8.302 8.434 -0.132 RESID 88 (I): N 118.811 118.811 122.143 -3.332 RESID 88 (I): HA 4.858 4.858 4.791 0.067 RESID 88 (I): C 174.300 174.300 173.352 0.948 RESID 88 (I): CA 59.380 59.380 59.117 0.263 RESID 88 (I): CB 43.170 43.170 42.463 0.707 RESID 88 (I): H 8.986 8.986 8.777 0.209 RESID 89 (Q): N 120.806 120.806 118.791 2.015 RESID 89 (Q): HA 5.814 5.814 5.711 0.103 RESID 89 (Q): C 175.021 175.021 174.840 0.181 RESID 89 (Q): CA 54.171 54.171 54.522 -0.351 RESID 89 (Q): CB 34.262 34.262 32.620 1.642 RESID 89 (Q): H 8.481 8.481 8.356 0.125 RESID 90 (C): N 118.531 118.531 118.456 0.075 RESID 90 (C): HA 5.010 5.010 5.045 -0.035 RESID 90 (C): C 172.402 172.402 172.931 -0.529 RESID 90 (C): CA 54.874 54.874 56.806 -1.932 RESID 90 (C): CB 50.267 50.267 31.312 18.955 RESID 90 (C): H 9.151 9.151 8.983 0.168 RESID 91 (N): N 116.449 116.449 117.813 -1.364 RESID 91 (N): HA 5.615 5.615 5.560 0.055 RESID 91 (N): C 174.994 174.994 174.281 0.713 RESID 91 (N): CA 52.484 52.484 52.089 0.395 RESID 91 (N): CB 43.331 43.331 41.163 2.168 RESID 91 (N): H 8.791 8.791 8.231 0.560 RESID 92 (L): N 123.391 123.391 122.617 0.774 RESID 92 (L): HA 4.286 4.286 4.407 -0.121 RESID 92 (L): C 176.188 176.188 176.549 -0.361 RESID 92 (L): CA 54.863 54.863 54.849 0.014 RESID 92 (L): CB 45.064 45.064 43.192 1.872 RESID 92 (L): H 8.597 8.597 8.718 -0.121 RESID 93 (D): N 129.020 129.020 127.596 1.424 RESID 93 (D): HA 5.160 5.160 4.959 0.201 RESID 93 (D): C 175.761 175.761 175.650 0.111 RESID 93 (D): CA 50.948 50.948 52.184 -1.236 RESID 93 (D): CB 41.136 41.136 41.462 -0.326 RESID 93 (D): H 9.146 9.146 8.609 0.537 RESID 94 (P): HA 4.304 4.304 4.600 -0.296 RESID 94 (P): C 178.637 178.637 177.822 0.815 RESID 94 (P): CA 64.830 64.830 64.897 -0.067 RESID 94 (P): CB 32.579 32.579 32.215 0.364 RESID 95 (E): N 116.747 116.747 115.935 0.812 RESID 95 (E): HA 4.223 4.223 4.240 -0.017 RESID 95 (E): C 177.994 177.994 177.747 0.247 RESID 95 (E): CA 57.773 57.773 57.768 0.005 RESID 95 (E): CB 29.084 29.084 29.245 -0.161 RESID 95 (E): H 8.358 8.358 8.547 -0.189 RESID 96 (T): N 109.182 109.182 109.207 -0.025 RESID 96 (T): HA 4.169 4.169 4.453 -0.284 RESID 96 (T): C 175.238 175.238 175.082 0.156 RESID 96 (T): CA 63.038 63.038 62.978 0.060 RESID 96 (T): CB 69.640 69.640 69.962 -0.322 RESID 96 (T): H 7.951 7.951 8.079 -0.128 RESID 97 (V): N 121.118 121.118 121.454 -0.336 RESID 97 (V): HA 3.770 3.770 3.817 -0.047 RESID 97 (V): C 174.851 174.851 176.125 -1.274 RESID 97 (V): CA 63.272 63.272 64.451 -1.179 RESID 97 (V): CB 30.627 30.627 31.419 -0.792 RESID 97 (V): H 7.175 7.175 7.190 -0.015 RESID 98 (K): N 123.245 123.245 120.970 2.275 RESID 98 (K): HA 4.385 4.385 4.246 0.139 RESID 98 (K): C 175.612 175.612 176.390 -0.778 RESID 98 (K): CA 55.812 55.812 56.769 -0.957 RESID 98 (K): CB 33.804 33.804 30.231 3.573 RESID 98 (K): H 7.712 7.712 7.928 -0.216 RESID 99 (L): N 122.457 122.457 119.664 2.793 RESID 99 (L): HA 4.123 4.123 3.716 0.407 RESID 99 (L): C 177.160 177.160 176.968 0.192 RESID 99 (L): CA 55.309 55.309 58.549 -3.240 RESID 99 (L): CB 42.319 42.319 40.589 1.730 RESID 99 (L): H 8.110 8.110 9.278 -1.168 RESID 100 (E): N 120.800 120.800 115.822 4.978 RESID 100 (E): HA 4.151 4.151 4.293 -0.142 RESID 100 (E): C 176.070 176.070 175.291 0.779 RESID 100 (E): CA 56.740 56.740 56.762 -0.022 RESID 100 (E): CB 30.060 30.060 31.009 -0.949 RESID 100 (E): H 8.340 8.340 8.440 -0.100 N HA C CA CB H RESID 3 (Q): 0.236 -0.015 ----- 0.380 0.303 -0.635 RESID 4 (C): -4.471 0.588 -1.780 -3.147 14.954 0.446 RESID 5 (E): -2.831 -0.243 -0.167 0.166 0.085 0.068 RESID 6 (V): 4.483 0.130 0.005 0.537 -0.294 0.388 RESID 7 (E): -0.523 -0.227 -0.896 0.565 0.035 0.773 RESID 8 (A): -0.089 0.603 0.002 -1.195 1.334 0.053 RESID 9 (A): -3.757 -0.110 0.498 0.260 0.638 -0.711 RESID 10 (V): 0.636 0.346 0.063 -1.353 0.031 0.892 RESID 11 (S): -3.541 -0.266 0.893 1.425 -0.719 -0.540 RESID 12 (G): 9.693 ----- 0.246 1.741 ----- 0.503 RESID 13 (G): -5.392 ----- 0.937 0.433 ----- 0.305 RESID 14 (H): 0.552 0.041 -1.219 -0.315 -1.536 0.478 RESID 15 (V): -3.517 0.293 -1.908 -1.301 0.031 0.125 RESID 16 (T): -3.044 0.619 1.695 -1.149 0.808 -0.559 RESID 17 (L): -0.490 0.781 0.370 0.046 -0.642 0.437 RESID 18 (Q): -5.678 -0.499 -0.495 -0.443 -0.871 -0.056 RESID 19 (G): -0.959 ----- -1.093 0.651 ----- 0.055 RESID 20 (V): -5.928 0.540 0.249 -1.271 2.464 0.574 RESID 21 (I): -1.466 0.066 -1.093 -0.680 2.690 0.124 RESID 22 (T): -5.464 -0.532 -0.376 -0.809 0.639 -0.351 RESID 23 (A): -24.126 0.215 0.640 -0.151 1.838 1.076 RESID 24 (V): -8.947 0.129 -0.682 -1.668 0.120 0.159 RESID 25 (R): -2.174 0.177 -2.161 -0.670 0.853 -0.456 RESID 26 (D): -4.295 -0.447 1.625 0.283 -0.671 -0.111 RESID 27 (G): -2.148 ----- -1.701 1.323 ----- -0.400 RESID 28 (A): -0.708 -0.111 1.286 -0.218 -0.388 -0.082 RESID 29 (G): 0.522 ----- 2.184 1.869 ----- -1.104 RESID 30 (S): 2.927 1.089 -0.335 0.963 0.634 1.489 RESID 31 (Y): 1.592 0.973 0.235 -0.561 1.606 0.645 RESID 32 (K): 0.809 -0.195 -0.554 1.258 1.182 -0.470 RESID 33 (L): 1.086 0.370 -0.780 0.561 0.901 0.649 RESID 34 (A): -0.753 0.392 1.053 0.555 -0.889 -0.241 RESID 35 (V): 0.586 0.338 -0.928 -0.509 0.704 1.198 RESID 36 (D): 1.314 0.113 -1.023 0.381 0.657 -0.159 RESID 37 (K): -2.940 -0.601 -1.705 -0.481 -0.689 -0.470 RESID 38 (A): 5.790 -0.159 0.888 -0.273 0.448 -0.228 RESID 39 (G): -0.206 ----- -0.084 0.287 ----- -0.505 RESID 40 (A): 2.910 -0.023 0.411 0.346 -0.325 0.340 RESID 41 (A): -2.421 0.024 -0.622 0.576 -0.018 0.213 RESID 42 (G): -0.590 ----- 0.387 -0.136 ----- -0.262 RESID 43 (T): 2.088 0.151 0.259 0.208 0.904 0.300 RESID 44 (S): 0.267 0.024 -1.108 0.140 -1.224 0.016 RESID 45 (R): 1.120 0.720 -0.251 0.397 1.368 0.013 RESID 46 (I): 2.799 0.177 -0.417 -0.048 0.052 0.114 RESID 47 (K): 0.164 0.878 0.701 -0.563 0.863 0.178 RESID 48 (Q): -2.142 0.046 -0.008 -0.178 0.518 0.161 RESID 49 (A): -0.314 -0.659 -0.211 -0.344 1.170 0.083 RESID 50 (G): -4.216 ----- -1.453 -0.576 ----- -1.732 RESID 51 (A): 1.204 0.544 1.662 0.068 0.043 0.450 RESID 52 (F): -3.137 0.260 -0.712 -0.660 -0.177 -0.749 RESID 53 (T): 1.325 0.061 -0.077 0.755 1.846 1.902 RESID 54 (A): -0.661 -0.029 1.310 1.001 -0.224 0.805 RESID 55 (I): 2.105 0.145 0.495 -0.788 -1.106 -0.793 RESID 56 (A): 1.928 -0.845 -0.228 1.861 0.110 0.649 RESID 57 (E): -6.339 -0.163 -0.158 0.657 -1.171 0.069 RESID 58 (Q): 1.829 -0.104 0.566 0.610 -1.523 0.268 RESID 59 (R): 1.599 -0.195 0.359 1.293 0.486 -0.113 RESID 60 (V): -1.522 -0.047 -0.227 -0.034 0.122 -0.087 RESID 61 (T): -3.817 0.433 0.930 -2.036 0.306 -0.309 RESID 62 (V): -9.075 0.197 -0.326 -2.121 -0.715 -0.298 RESID 63 (G): -5.293 ----- -0.853 -1.207 ----- -0.538 RESID 64 (N): -4.635 -0.073 -1.382 2.141 0.104 0.881 RESID 65 (V): -1.909 -0.062 -0.876 1.144 -0.136 -0.160 RESID 66 (V): 0.117 0.463 -0.440 -0.506 0.519 -0.021 RESID 67 (L): -0.778 0.300 0.416 0.695 3.573 -0.001 RESID 68 (D): 0.605 0.125 0.688 1.738 -0.425 0.053 RESID 69 (Y): -2.481 0.170 0.011 -1.441 1.200 0.634 RESID 70 (S): -0.693 -0.164 0.696 -0.536 -0.855 -1.484 RESID 71 (S): 2.108 -0.029 -1.361 0.070 -0.411 0.616 RESID 72 (A): 1.535 -0.099 0.909 0.763 0.489 -0.104 RESID 73 (N): -0.680 0.625 -1.122 -1.505 1.638 -0.217 RESID 74 (R): -4.512 0.198 0.865 0.330 2.525 0.566 RESID 75 (Y): -1.900 0.317 -0.559 0.108 0.056 0.193 RESID 76 (A): -1.909 -0.084 0.983 0.611 0.142 -0.571 RESID 77 (A): -1.373 0.082 -1.160 0.753 1.239 0.343 RESID 78 (R): 4.236 -0.588 -0.506 0.081 1.959 -0.398 RESID 79 (L): 3.461 0.199 -1.100 -0.195 -0.391 0.223 RESID 80 (D): -2.270 0.006 0.116 -0.463 1.539 0.018 RESID 81 (V): -3.383 0.435 -0.464 -0.530 2.561 0.061 RESID 82 (S): -0.819 -0.153 0.068 0.140 -0.185 0.198 RESID 83 (F): -2.294 -0.134 -0.253 -0.032 1.402 -0.006 RESID 84 (G): -0.120 ----- 0.485 0.952 ----- 0.229 RESID 85 (S): 1.220 -0.009 -0.886 0.691 -0.321 0.340 RESID 86 (V): -1.188 0.180 0.970 0.552 1.330 0.682 RESID 87 (T): -4.775 0.158 0.805 -0.643 1.350 -0.132 RESID 88 (I): -3.332 0.067 0.948 0.263 0.707 0.209 RESID 89 (Q): 2.015 0.103 0.181 -0.351 1.642 0.125 RESID 90 (C): 0.075 -0.035 -0.529 -1.932 18.955 0.168 RESID 91 (N): -1.364 0.055 0.713 0.395 2.168 0.560 RESID 92 (L): 0.774 -0.121 -0.361 0.014 1.872 -0.121 RESID 93 (D): 1.424 0.201 0.111 -1.236 -0.326 0.537 RESID 94 (P): ----- -0.296 0.815 -0.067 0.364 ----- RESID 95 (E): 0.812 -0.017 0.247 0.005 -0.161 -0.189 RESID 96 (T): -0.025 -0.284 0.156 0.060 -0.322 -0.128 RESID 97 (V): -0.336 -0.047 -1.274 -1.179 -0.792 -0.015 RESID 98 (K): 2.275 0.139 -0.778 -0.957 3.573 -0.216 RESID 99 (L): 2.793 0.407 0.192 -3.240 1.730 -1.168 RESID 100 (E): 4.978 -0.142 0.779 -0.022 -0.949 -0.100 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 98 Average Difference: 0.944 +/- 3.858 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 109 Average Difference: -0.121 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.917 ppm Count: 98 Average Difference: 0.104 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 99 Average Difference: 0.081 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 2.818 ppm Count: 89 Average Difference: -0.852 +/- 2.702 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 98 Average Difference: -0.053 +/- 0.559 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 126.417 -3.337 RESID 2 (V): HA 4.678 4.678 4.165 0.513 RESID 2 (V): C 171.871 171.871 175.113 -3.242 RESID 2 (V): CA 59.500 59.500 62.040 -2.540 RESID 2 (V): CB 34.185 34.185 32.840 1.345 RESID 2 (V): H 8.041 8.041 8.649 -0.608 RESID 3 (Q): N 123.080 123.080 121.732 1.348 RESID 3 (Q): HA 4.660 4.660 4.730 -0.070 RESID 3 (Q): CA 54.109 54.109 52.776 1.333 RESID 3 (Q): CB 33.338 33.338 32.889 0.449 RESID 3 (Q): H 8.126 8.126 9.007 -0.881 RESID 4 (C): N 115.260 115.260 115.513 -0.253 RESID 4 (C): HA 5.676 5.676 5.114 0.562 RESID 4 (C): C 171.720 171.720 173.592 -1.872 RESID 4 (C): CA 53.402 53.402 56.813 -3.411 RESID 4 (C): CB 45.525 45.525 31.320 14.205 RESID 4 (C): H 8.909 8.909 8.642 0.267 RESID 5 (E): N 117.764 117.764 119.674 -1.910 RESID 5 (E): HA 4.479 4.479 4.706 -0.227 RESID 5 (E): C 174.088 174.088 173.983 0.105 RESID 5 (E): CA 54.838 54.838 55.275 -0.437 RESID 5 (E): CB 34.155 34.155 34.249 -0.094 RESID 5 (E): H 8.580 8.580 8.666 -0.086 RESID 6 (V): N 120.471 120.471 115.499 4.972 RESID 6 (V): HA 4.427 4.427 4.416 0.011 RESID 6 (V): C 174.211 174.211 174.972 -0.761 RESID 6 (V): CA 61.540 61.540 60.480 1.060 RESID 6 (V): CB 32.618 32.618 34.704 -2.086 RESID 6 (V): H 8.588 8.588 8.176 0.412 RESID 7 (E): N 125.816 125.816 124.969 0.847 RESID 7 (E): HA 4.548 4.548 4.749 -0.201 RESID 7 (E): C 174.194 174.194 174.441 -0.247 RESID 7 (E): CA 54.524 54.524 54.557 -0.033 RESID 7 (E): CB 33.291 33.291 34.200 -0.909 RESID 7 (E): H 8.820 8.820 9.149 -0.329 RESID 8 (A): N 122.882 122.882 124.633 -1.751 RESID 8 (A): HA 5.238 5.238 4.705 0.533 RESID 8 (A): C 175.557 175.557 175.295 0.262 RESID 8 (A): CA 49.950 49.950 50.633 -0.683 RESID 8 (A): CB 22.730 22.730 20.985 1.745 RESID 8 (A): H 8.410 8.410 8.851 -0.441 RESID 9 (A): N 124.110 124.110 127.691 -3.581 RESID 9 (A): HA 4.691 4.691 4.713 -0.022 RESID 9 (A): C 176.300 176.300 175.726 0.574 RESID 9 (A): CA 50.825 50.825 50.287 0.538 RESID 9 (A): CB 21.240 21.240 19.899 1.341 RESID 9 (A): H 8.407 8.407 9.023 -0.616 RESID 10 (V): N 126.780 126.780 125.771 1.009 RESID 10 (V): HA 4.379 4.379 3.984 0.395 RESID 10 (V): C 175.717 175.717 175.511 0.206 RESID 10 (V): CA 61.580 61.580 62.788 -1.208 RESID 10 (V): CB 32.209 32.209 32.312 -0.103 RESID 10 (V): H 8.860 8.860 8.565 0.295 RESID 11 (S): N 120.868 120.868 123.383 -2.515 RESID 11 (S): HA 4.448 4.448 4.696 -0.248 RESID 11 (S): C 175.498 175.498 173.927 1.571 RESID 11 (S): CA 57.590 57.590 56.554 1.036 RESID 11 (S): CB 64.000 64.000 65.122 -1.122 RESID 11 (S): H 8.478 8.478 8.953 -0.475 RESID 12 (G): N 116.896 116.896 108.615 8.281 RESID 12 (G): C 174.994 174.994 174.680 0.314 RESID 12 (G): CA 47.515 47.515 45.807 1.708 RESID 12 (G): H 9.120 9.120 8.450 0.670 RESID 13 (G): N 108.984 108.984 113.272 -4.288 RESID 13 (G): C 174.440 174.440 173.476 0.964 RESID 13 (G): CA 45.383 45.383 44.873 0.510 RESID 13 (G): H 8.816 8.816 8.124 0.692 RESID 14 (H): N 118.737 118.737 118.749 -0.012 RESID 14 (H): HA 5.458 5.458 5.331 0.127 RESID 14 (H): C 172.243 172.243 173.066 -0.823 RESID 14 (H): CA 54.905 54.905 55.479 -0.574 RESID 14 (H): CB 32.311 32.311 34.071 -1.760 RESID 14 (H): H 8.084 8.084 7.501 0.583 RESID 15 (V): N 120.204 120.204 122.959 -2.755 RESID 15 (V): HA 4.932 4.932 4.731 0.201 RESID 15 (V): C 172.314 172.314 174.142 -1.828 RESID 15 (V): CA 58.540 58.540 60.158 -1.618 RESID 15 (V): CB 34.285 34.285 34.402 -0.117 RESID 15 (V): H 9.369 9.369 9.167 0.202 RESID 16 (T): N 123.685 123.685 126.624 -2.939 RESID 16 (T): HA 5.220 5.220 4.634 0.586 RESID 16 (T): C 174.478 174.478 172.885 1.593 RESID 16 (T): CA 61.481 61.481 62.471 -0.990 RESID 16 (T): CB 70.017 70.017 69.215 0.802 RESID 16 (T): H 8.604 8.604 9.159 -0.555 RESID 17 (L): N 128.958 128.958 129.291 -0.333 RESID 17 (L): HA 5.407 5.407 4.892 0.515 RESID 17 (L): C 174.481 174.481 174.350 0.131 RESID 17 (L): CA 53.999 53.999 53.842 0.157 RESID 17 (L): CB 44.108 44.108 45.096 -0.988 RESID 17 (L): H 9.627 9.627 9.221 0.406 RESID 18 (Q): N 115.227 115.227 121.205 -5.978 RESID 18 (Q): HA 4.465 4.465 5.467 -1.002 RESID 18 (Q): C 174.042 174.042 174.643 -0.601 RESID 18 (Q): CA 53.725 53.725 53.681 0.044 RESID 18 (Q): CB 31.767 31.767 34.364 -2.597 RESID 18 (Q): H 8.243 8.243 9.214 -0.971 RESID 19 (G): N 107.795 107.795 107.279 0.516 RESID 19 (G): C 172.005 172.005 172.467 -0.462 RESID 19 (G): CA 44.485 44.485 43.832 0.653 RESID 19 (G): H 9.100 9.100 8.916 0.184 RESID 20 (V): N 120.951 120.951 127.292 -6.341 RESID 20 (V): HA 4.634 4.634 4.047 0.587 RESID 20 (V): C 175.670 175.670 175.486 0.184 RESID 20 (V): CA 61.380 61.380 62.370 -0.989 RESID 20 (V): CB 33.990 33.990 32.201 1.789 RESID 20 (V): H 8.859 8.859 8.624 0.235 RESID 21 (I): N 129.511 129.511 130.963 -1.452 RESID 21 (I): HA 4.443 4.443 4.409 0.034 RESID 21 (I): C 174.567 174.567 175.682 -1.115 RESID 21 (I): CA 59.883 59.883 60.436 -0.553 RESID 21 (I): CB 41.152 41.152 38.626 2.526 RESID 21 (I): H 9.304 9.304 9.189 0.115 RESID 22 (T): N 120.311 120.311 125.694 -5.383 RESID 22 (T): HA 4.479 4.479 4.940 -0.461 RESID 22 (T): C 172.996 172.996 173.375 -0.379 RESID 22 (T): CA 61.647 61.647 62.687 -1.040 RESID 22 (T): CB 70.230 70.230 69.636 0.594 RESID 22 (T): H 8.063 8.063 8.422 -0.359 RESID 23 (A): N 104.959 104.959 129.303 -24.344 RESID 23 (A): HA 5.056 5.056 4.763 0.293 RESID 23 (A): C 177.722 177.722 177.012 0.710 RESID 23 (A): CA 49.963 49.963 50.230 -0.267 RESID 23 (A): CB 22.915 22.915 21.250 1.665 RESID 23 (A): H 9.764 9.764 8.813 0.951 RESID 24 (V): N 113.370 113.370 122.034 -8.664 RESID 24 (V): HA 4.083 4.083 3.988 0.095 RESID 24 (V): C 174.539 174.539 175.146 -0.607 RESID 24 (V): CA 62.339 62.339 63.682 -1.343 RESID 24 (V): CB 31.933 31.933 31.521 0.412 RESID 24 (V): H 8.239 8.239 8.214 0.025 RESID 25 (R): N 116.002 116.002 118.434 -2.432 RESID 25 (R): HA 4.740 4.740 4.536 0.204 RESID 25 (R): C 172.797 172.797 174.560 -1.763 RESID 25 (R): CA 53.284 53.284 54.122 -0.838 RESID 25 (R): CB 33.542 33.542 32.819 0.723 RESID 25 (R): H 7.308 7.308 7.759 -0.451 RESID 26 (D): N 118.075 118.075 121.369 -3.294 RESID 26 (D): HA 4.665 4.665 4.980 -0.315 RESID 26 (D): C 177.721 177.721 176.031 1.690 RESID 26 (D): CA 53.911 53.911 53.655 0.256 RESID 26 (D): CB 41.143 41.143 41.778 -0.635 RESID 26 (D): H 8.301 8.301 8.285 0.016 RESID 27 (G): N 106.966 106.966 108.809 -1.843 RESID 27 (G): C 170.472 170.472 172.094 -1.622 RESID 27 (G): CA 46.213 46.213 45.148 1.065 RESID 27 (G): H 8.276 8.276 8.939 -0.663 RESID 28 (A): N 122.805 122.805 123.314 -0.509 RESID 28 (A): HA 4.898 4.898 4.990 -0.092 RESID 28 (A): C 176.720 176.720 175.662 1.058 RESID 28 (A): CA 50.756 50.756 50.945 -0.189 RESID 28 (A): CB 21.482 21.482 21.694 -0.212 RESID 28 (A): H 8.065 8.065 8.154 -0.089 RESID 29 (G): N 106.538 106.538 107.345 -0.807 RESID 29 (G): C 172.866 172.866 170.882 1.984 RESID 29 (G): CA 45.538 45.538 43.098 2.440 RESID 29 (G): H 7.654 7.654 8.606 -0.952 RESID 30 (S): N 116.216 116.216 113.212 3.004 RESID 30 (S): HA 5.564 5.564 4.705 0.859 RESID 30 (S): C 172.216 172.216 172.563 -0.347 RESID 30 (S): CA 57.505 57.505 56.556 0.949 RESID 30 (S): CB 66.321 66.321 65.564 0.756 RESID 30 (S): H 9.185 9.185 7.744 1.441 RESID 31 (Y): N 118.467 118.467 117.043 1.424 RESID 31 (Y): HA 6.035 6.035 5.130 0.905 RESID 31 (Y): C 174.138 174.138 173.890 0.248 RESID 31 (Y): CA 55.806 55.806 56.376 -0.570 RESID 31 (Y): CB 43.091 43.091 41.703 1.388 RESID 31 (Y): H 9.215 9.215 8.887 0.328 RESID 32 (K): N 121.086 121.086 120.476 0.610 RESID 32 (K): HA 4.772 4.772 5.005 -0.233 RESID 32 (K): C 173.750 173.750 174.381 -0.631 RESID 32 (K): CA 56.495 56.495 55.177 1.318 RESID 32 (K): CB 35.800 35.800 34.694 1.106 RESID 32 (K): H 8.904 8.904 9.412 -0.508 RESID 33 (L): N 128.296 128.296 127.225 1.071 RESID 33 (L): HA 5.329 5.329 4.914 0.415 RESID 33 (L): C 173.389 173.389 174.189 -0.800 RESID 33 (L): CA 53.547 53.547 52.988 0.559 RESID 33 (L): CB 45.460 45.460 44.430 1.030 RESID 33 (L): H 9.663 9.663 9.082 0.581 RESID 34 (A): N 129.791 129.791 130.225 -0.434 RESID 34 (A): HA 5.419 5.419 5.263 0.156 RESID 34 (A): C 176.313 176.313 175.610 0.703 RESID 34 (A): CA 50.605 50.605 49.859 0.746 RESID 34 (A): CB 21.237 21.237 22.149 -0.912 RESID 34 (A): H 9.044 9.044 9.190 -0.146 RESID 35 (V): N 124.532 124.532 122.979 1.553 RESID 35 (V): HA 4.844 4.844 4.707 0.137 RESID 35 (V): C 173.511 173.511 174.424 -0.913 RESID 35 (V): CA 61.113 61.113 60.868 0.245 RESID 35 (V): CB 35.152 35.152 34.900 0.252 RESID 35 (V): H 9.332 9.332 8.477 0.855 RESID 36 (D): N 127.077 127.077 126.311 0.766 RESID 36 (D): HA 5.560 5.560 5.423 0.137 RESID 36 (D): C 174.146 174.146 174.454 -0.308 RESID 36 (D): CA 53.219 53.219 53.670 -0.451 RESID 36 (D): CB 44.387 44.387 43.999 0.388 RESID 36 (D): H 9.169 9.169 9.165 0.004 RESID 37 (K): N 122.568 122.568 126.054 -3.486 RESID 37 (K): HA 4.673 4.673 5.540 -0.867 RESID 37 (K): C 173.710 173.710 174.430 -0.720 RESID 37 (K): CA 54.410 54.410 54.425 -0.015 RESID 37 (K): CB 34.907 34.907 36.208 -1.301 RESID 37 (K): H 8.665 8.665 9.003 -0.338 RESID 38 (A): N 130.221 130.221 128.137 2.084 RESID 38 (A): HA 4.983 4.983 5.108 -0.125 RESID 38 (A): C 176.141 176.141 174.977 1.164 RESID 38 (A): CA 51.093 51.093 51.296 -0.203 RESID 38 (A): CB 21.778 21.778 22.178 -0.400 RESID 38 (A): H 8.798 8.798 9.040 -0.242 RESID 39 (G): N 109.328 109.328 109.677 -0.349 RESID 39 (G): C 174.208 174.208 174.085 0.123 RESID 39 (G): CA 44.645 44.645 45.155 -0.510 RESID 39 (G): H 7.851 7.851 8.179 -0.328 RESID 40 (A): N 125.088 125.088 122.877 2.211 RESID 40 (A): HA 4.051 4.051 4.130 -0.079 RESID 40 (A): C 178.917 178.917 178.331 0.586 RESID 40 (A): CA 54.841 54.841 55.008 -0.167 RESID 40 (A): CB 18.293 18.293 18.754 -0.461 RESID 40 (A): H 8.766 8.766 8.655 0.111 RESID 41 (A): N 117.569 117.569 119.600 -2.031 RESID 41 (A): HA 4.419 4.419 4.384 0.035 RESID 41 (A): C 177.136 177.136 177.310 -0.174 RESID 41 (A): CA 51.929 51.929 51.095 0.834 RESID 41 (A): CB 18.774 18.774 18.624 0.150 RESID 41 (A): H 8.300 8.300 8.027 0.273 RESID 42 (G): N 106.796 106.796 106.708 0.088 RESID 42 (G): C 173.379 173.379 172.601 0.778 RESID 42 (G): CA 44.336 44.336 44.327 0.009 RESID 42 (G): H 7.577 7.577 7.443 0.134 RESID 43 (T): N 116.541 116.541 111.929 4.612 RESID 43 (T): HA 5.263 5.263 4.996 0.267 RESID 43 (T): C 174.244 174.244 173.783 0.461 RESID 43 (T): CA 61.137 61.137 60.632 0.505 RESID 43 (T): CB 70.759 70.759 70.781 -0.022 RESID 43 (T): H 8.526 8.526 8.243 0.283 RESID 44 (S): N 120.903 120.903 119.859 1.044 RESID 44 (S): HA 4.759 4.759 4.752 0.007 RESID 44 (S): C 172.241 172.241 173.128 -0.887 RESID 44 (S): CA 57.340 57.340 56.906 0.434 RESID 44 (S): CB 65.568 65.568 65.033 0.535 RESID 44 (S): H 8.904 8.904 9.114 -0.210 RESID 45 (R): N 124.546 124.546 127.694 -3.148 RESID 45 (R): HA 5.489 5.489 4.642 0.847 RESID 45 (R): C 175.520 175.520 175.456 0.064 RESID 45 (R): CA 55.101 55.101 55.780 -0.679 RESID 45 (R): CB 32.760 32.760 31.319 1.442 RESID 45 (R): H 8.579 8.579 8.682 -0.103 RESID 46 (I): N 127.920 127.920 127.611 0.309 RESID 46 (I): HA 4.460 4.460 4.315 0.145 RESID 46 (I): C 174.450 174.450 174.417 0.033 RESID 46 (I): CA 60.220 60.220 60.637 -0.417 RESID 46 (I): CB 41.290 41.290 41.065 0.225 RESID 46 (I): H 9.344 9.344 8.835 0.509 RESID 47 (K): N 126.061 126.061 127.161 -1.100 RESID 47 (K): HA 5.514 5.514 4.800 0.714 RESID 47 (K): C 175.790 175.790 175.118 0.672 RESID 47 (K): CA 54.870 54.870 55.441 -0.570 RESID 47 (K): CB 35.386 35.386 34.223 1.163 RESID 47 (K): H 8.734 8.734 8.675 0.059 RESID 48 (Q): N 122.633 122.633 125.155 -2.522 RESID 48 (Q): HA 4.669 4.669 4.653 0.016 RESID 48 (Q): C 173.659 173.659 173.773 -0.114 RESID 48 (Q): CA 54.895 54.895 54.923 -0.028 RESID 48 (Q): CB 33.072 33.072 32.267 0.805 RESID 48 (Q): H 9.228 9.228 9.141 0.087 RESID 49 (A): N 125.634 125.634 126.080 -0.446 RESID 49 (A): HA 4.544 4.544 5.379 -0.835 RESID 49 (A): C 175.881 175.881 176.272 -0.391 RESID 49 (A): CA 50.993 50.993 51.130 -0.137 RESID 49 (A): CB 22.620 22.620 21.551 1.069 RESID 49 (A): H 8.557 8.557 8.544 0.013 RESID 50 (G): N 105.483 105.483 108.646 -3.163 RESID 50 (G): C 170.217 170.217 171.476 -1.259 RESID 50 (G): CA 45.670 45.670 46.111 -0.441 RESID 50 (G): H 6.865 6.865 8.349 -1.484 RESID 51 (A): N 122.908 122.908 121.793 1.115 RESID 51 (A): HA 5.265 5.265 4.954 0.311 RESID 51 (A): C 176.793 176.793 175.348 1.445 RESID 51 (A): CA 50.736 50.736 50.526 0.209 RESID 51 (A): CB 21.840 21.840 21.406 0.434 RESID 51 (A): H 8.522 8.522 8.168 0.354 RESID 52 (F): N 115.156 115.156 122.312 -7.156 RESID 52 (F): HA 5.106 5.106 4.934 0.172 RESID 52 (F): C 172.832 172.832 173.908 -1.076 RESID 52 (F): CA 56.890 56.890 56.255 0.634 RESID 52 (F): CB 42.428 42.428 42.790 -0.362 RESID 52 (F): H 8.191 8.191 8.754 -0.563 RESID 53 (T): N 116.180 116.180 114.493 1.687 RESID 53 (T): HA 4.631 4.631 4.531 0.100 RESID 53 (T): C 172.769 172.769 173.207 -0.438 RESID 53 (T): CA 61.610 61.610 60.843 0.767 RESID 53 (T): CB 70.736 70.736 68.657 2.079 RESID 53 (T): H 8.650 8.650 6.579 2.071 RESID 54 (A): N 127.969 127.969 128.639 -0.670 RESID 54 (A): HA 4.748 4.748 4.755 -0.007 RESID 54 (A): C 176.369 176.369 174.791 1.578 RESID 54 (A): CA 51.397 51.397 50.649 0.748 RESID 54 (A): CB 22.010 22.010 22.358 -0.348 RESID 54 (A): H 9.353 9.353 8.736 0.617 RESID 55 (I): N 123.326 123.326 121.039 2.287 RESID 55 (I): HA 4.391 4.391 4.369 0.022 RESID 55 (I): C 176.079 176.079 175.488 0.591 RESID 55 (I): CA 59.138 59.138 59.746 -0.608 RESID 55 (I): CB 39.451 39.451 41.210 -1.759 RESID 55 (I): H 7.856 7.856 8.556 -0.700 RESID 56 (A): N 130.280 130.280 128.328 1.952 RESID 56 (A): HA 3.493 3.493 4.342 -0.849 RESID 56 (A): C 177.405 177.405 177.760 -0.355 RESID 56 (A): CA 54.156 54.156 52.499 1.657 RESID 56 (A): CB 18.871 18.871 18.812 0.059 RESID 56 (A): H 9.104 9.104 8.480 0.624 RESID 57 (E): N 113.081 113.081 119.126 -6.045 RESID 57 (E): HA 3.614 3.614 3.775 -0.161 RESID 57 (E): C 174.959 174.959 175.258 -0.299 RESID 57 (E): CA 58.080 58.080 57.535 0.545 RESID 57 (E): CB 27.141 27.141 28.177 -1.036 RESID 57 (E): H 9.007 9.007 8.824 0.183 RESID 58 (Q): N 119.796 119.796 116.765 3.031 RESID 58 (Q): HA 4.519 4.519 4.663 -0.144 RESID 58 (Q): C 175.217 175.217 174.358 0.859 RESID 58 (Q): CA 54.379 54.379 53.944 0.435 RESID 58 (Q): CB 30.102 30.102 31.849 -1.747 RESID 58 (Q): H 8.061 8.061 7.771 0.290 RESID 59 (R): N 124.810 124.810 122.460 2.350 RESID 59 (R): HA 4.286 4.286 4.475 -0.189 RESID 59 (R): C 176.396 176.396 176.037 0.359 RESID 59 (R): CA 56.810 56.810 55.189 1.621 RESID 59 (R): CB 30.906 30.906 30.323 0.583 RESID 59 (R): H 8.486 8.486 8.692 -0.206 RESID 60 (V): N 127.238 127.238 128.919 -1.681 RESID 60 (V): HA 4.319 4.319 4.354 -0.035 RESID 60 (V): C 174.543 174.543 174.703 -0.160 RESID 60 (V): CA 61.227 61.227 61.022 0.205 RESID 60 (V): CB 34.177 34.177 33.982 0.195 RESID 60 (V): H 9.033 9.033 9.172 -0.139 RESID 61 (T): N 120.913 120.913 123.843 -2.930 RESID 61 (T): HA 5.096 5.096 4.682 0.414 RESID 61 (T): C 174.645 174.645 173.849 0.796 RESID 61 (T): CA 60.686 60.686 62.560 -1.875 RESID 61 (T): CB 69.710 69.710 69.298 0.412 RESID 61 (T): H 8.340 8.340 8.574 -0.234 RESID 62 (V): N 117.650 117.650 126.439 -8.789 RESID 62 (V): HA 4.294 4.294 4.130 0.164 RESID 62 (V): C 174.530 174.530 175.151 -0.621 RESID 62 (V): CA 58.641 58.641 60.749 -2.108 RESID 62 (V): CB 34.263 34.263 35.036 -0.773 RESID 62 (V): H 8.658 8.658 8.924 -0.266 RESID 63 (G): N 107.924 107.924 112.908 -4.984 RESID 63 (G): C 172.475 172.475 172.966 -0.491 RESID 63 (G): CA 43.668 43.668 44.693 -1.025 RESID 63 (G): H 7.857 7.857 8.592 -0.735 RESID 64 (N): N 116.073 116.073 120.939 -4.866 RESID 64 (N): HA 4.530 4.530 4.599 -0.069 RESID 64 (N): C 173.307 173.307 174.422 -1.115 RESID 64 (N): CA 55.380 55.380 53.156 2.224 RESID 64 (N): CB 39.159 39.159 39.304 -0.145 RESID 64 (N): H 8.933 8.933 8.191 0.742 RESID 65 (V): N 126.612 126.612 127.025 -0.413 RESID 65 (V): HA 4.238 4.238 4.293 -0.055 RESID 65 (V): C 173.538 173.538 174.441 -0.903 RESID 65 (V): CA 61.970 61.970 60.989 0.981 RESID 65 (V): CB 33.829 33.829 33.930 -0.101 RESID 65 (V): H 8.548 8.548 8.586 -0.038 RESID 66 (V): N 127.886 127.886 127.496 0.390 RESID 66 (V): HA 4.990 4.990 4.499 0.491 RESID 66 (V): C 175.271 175.271 175.683 -0.412 RESID 66 (V): CA 61.360 61.360 61.036 0.324 RESID 66 (V): CB 32.923 32.923 31.590 1.333 RESID 66 (V): H 8.364 8.364 8.313 0.051 RESID 67 (L): N 126.454 126.454 127.836 -1.382 RESID 67 (L): HA 4.955 4.955 4.745 0.210 RESID 67 (L): C 176.547 176.547 176.577 -0.030 RESID 67 (L): CA 52.492 52.492 51.861 0.631 RESID 67 (L): CB 46.685 46.685 43.193 3.492 RESID 67 (L): H 9.050 9.050 9.026 0.024 RESID 68 (D): N 119.799 119.799 118.947 0.852 RESID 68 (D): HA 4.609 4.609 4.657 -0.048 RESID 68 (D): C 176.247 176.247 175.628 0.619 RESID 68 (D): CA 55.492 55.492 53.944 1.548 RESID 68 (D): CB 40.566 40.566 41.597 -1.031 RESID 68 (D): H 8.722 8.722 8.674 0.048 RESID 69 (Y): N 123.398 123.398 125.442 -2.044 RESID 69 (Y): HA 4.651 4.651 4.686 -0.035 RESID 69 (Y): C 174.253 174.253 174.131 0.122 RESID 69 (Y): CA 57.767 57.767 58.115 -0.348 RESID 69 (Y): CB 40.067 40.067 39.034 1.033 RESID 69 (Y): H 8.603 8.603 7.970 0.633 RESID 70 (S): N 121.308 121.308 122.636 -1.328 RESID 70 (S): HA 4.059 4.059 4.085 -0.026 RESID 70 (S): C 174.851 174.851 174.485 0.366 RESID 70 (S): CA 56.341 56.341 56.519 -0.178 RESID 70 (S): CB 64.634 64.634 65.265 -0.631 RESID 70 (S): H 6.749 6.749 8.227 -1.478 RESID 71 (S): N 122.764 122.764 118.871 3.893 RESID 71 (S): HA 4.221 4.221 4.342 -0.121 RESID 71 (S): C 174.098 174.098 175.521 -1.423 RESID 71 (S): CA 60.326 60.326 60.373 -0.047 RESID 71 (S): CB 62.814 62.814 63.069 -0.255 RESID 71 (S): H 8.907 8.907 8.326 0.581 RESID 72 (A): N 122.199 122.199 121.634 0.565 RESID 72 (A): HA 4.320 4.320 4.377 -0.057 RESID 72 (A): C 177.749 177.749 177.103 0.646 RESID 72 (A): CA 52.283 52.283 51.795 0.488 RESID 72 (A): CB 18.950 18.950 18.560 0.390 RESID 72 (A): H 7.869 7.869 8.077 -0.208 RESID 73 (N): N 116.297 116.297 117.411 -1.114 RESID 73 (N): HA 5.076 5.076 4.527 0.549 RESID 73 (N): C 173.794 173.794 174.518 -0.724 RESID 73 (N): CA 51.612 51.612 52.645 -1.033 RESID 73 (N): CB 40.647 40.647 39.162 1.485 RESID 73 (N): H 7.265 7.265 7.568 -0.303 RESID 74 (R): N 118.937 118.937 123.846 -4.909 RESID 74 (R): HA 4.684 4.684 4.304 0.380 RESID 74 (R): C 174.943 174.943 174.248 0.695 RESID 74 (R): CA 54.523 54.523 54.647 -0.124 RESID 74 (R): CB 32.331 32.331 29.368 2.963 RESID 74 (R): H 8.529 8.529 8.325 0.204 RESID 75 (Y): N 122.282 122.282 124.435 -2.153 RESID 75 (Y): HA 5.159 5.159 5.102 0.057 RESID 75 (Y): C 173.593 173.593 174.199 -0.606 RESID 75 (Y): CA 57.080 57.080 56.612 0.468 RESID 75 (Y): CB 41.202 41.202 40.459 0.743 RESID 75 (Y): H 8.691 8.691 8.064 0.627 RESID 76 (A): N 122.606 122.606 124.874 -2.268 RESID 76 (A): HA 4.788 4.788 4.869 -0.081 RESID 76 (A): C 175.765 175.765 174.817 0.948 RESID 76 (A): CA 50.543 50.543 49.942 0.601 RESID 76 (A): CB 23.070 23.070 22.876 0.194 RESID 76 (A): H 8.688 8.688 9.224 -0.536 RESID 77 (A): N 119.325 119.325 120.749 -1.424 RESID 77 (A): HA 5.488 5.488 5.524 -0.036 RESID 77 (A): C 174.473 174.473 175.551 -1.078 RESID 77 (A): CA 51.813 51.813 51.039 0.774 RESID 77 (A): CB 24.137 24.137 22.816 1.321 RESID 77 (A): H 8.584 8.584 8.150 0.434 RESID 78 (R): N 122.822 122.822 118.602 4.220 RESID 78 (R): HA 4.938 4.938 5.462 -0.524 RESID 78 (R): C 173.170 173.170 173.843 -0.673 RESID 78 (R): CA 54.890 54.890 55.036 -0.146 RESID 78 (R): CB 34.467 34.467 32.168 2.299 RESID 78 (R): H 8.807 8.807 9.179 -0.372 RESID 79 (L): N 130.548 130.548 127.147 3.401 RESID 79 (L): HA 5.440 5.440 5.211 0.229 RESID 79 (L): C 173.434 173.434 174.775 -1.341 RESID 79 (L): CA 53.186 53.186 53.377 -0.191 RESID 79 (L): CB 45.369 45.369 45.190 0.180 RESID 79 (L): H 9.055 9.055 9.097 -0.042 RESID 80 (D): N 125.928 125.928 128.551 -2.623 RESID 80 (D): HA 5.480 5.480 5.435 0.045 RESID 80 (D): C 175.805 175.805 175.444 0.361 RESID 80 (D): CA 53.794 53.794 54.120 -0.326 RESID 80 (D): CB 44.119 44.119 42.583 1.536 RESID 80 (D): H 9.251 9.251 9.217 0.034 RESID 81 (V): N 123.295 123.295 125.926 -2.631 RESID 81 (V): HA 4.843 4.843 4.476 0.367 RESID 81 (V): C 174.136 174.136 174.625 -0.489 RESID 81 (V): CA 61.438 61.438 61.494 -0.056 RESID 81 (V): CB 35.299 35.299 31.858 3.441 RESID 81 (V): H 8.947 8.947 8.918 0.029 RESID 82 (S): N 122.698 122.698 123.587 -0.889 RESID 82 (S): HA 5.380 5.380 5.427 -0.047 RESID 82 (S): C 173.016 173.016 173.344 -0.328 RESID 82 (S): CA 57.195 57.195 56.572 0.623 RESID 82 (S): CB 64.477 64.477 64.731 -0.254 RESID 82 (S): H 9.026 9.026 8.774 0.252 RESID 83 (F): N 127.305 127.305 127.771 -0.466 RESID 83 (F): HA 4.781 4.781 4.888 -0.107 RESID 83 (F): C 174.741 174.741 175.389 -0.648 RESID 83 (F): CA 57.376 57.376 57.707 -0.331 RESID 83 (F): CB 42.094 42.094 41.141 0.953 RESID 83 (F): H 9.012 9.012 8.835 0.177 RESID 84 (G): N 117.337 117.337 116.492 0.845 RESID 84 (G): C 175.295 175.295 175.061 0.234 RESID 84 (G): CA 47.086 47.086 46.497 0.589 RESID 84 (G): H 8.784 8.784 8.469 0.315 RESID 85 (S): N 120.553 120.553 119.601 0.952 RESID 85 (S): HA 4.383 4.383 4.470 -0.087 RESID 85 (S): C 173.796 173.796 174.937 -1.141 RESID 85 (S): CA 59.095 59.095 58.277 0.818 RESID 85 (S): CB 63.360 63.360 64.240 -0.880 RESID 85 (S): H 8.687 8.687 8.349 0.338 RESID 86 (V): N 121.297 121.297 123.345 -2.048 RESID 86 (V): HA 4.504 4.504 4.277 0.227 RESID 86 (V): C 174.888 174.888 173.794 1.094 RESID 86 (V): CA 61.610 61.610 61.965 -0.355 RESID 86 (V): CB 34.210 34.210 33.073 1.137 RESID 86 (V): H 7.963 7.963 7.563 0.400 RESID 87 (T): N 119.631 119.631 124.044 -4.413 RESID 87 (T): HA 5.551 5.551 5.487 0.064 RESID 87 (T): C 174.271 174.271 173.533 0.738 RESID 87 (T): CA 60.550 60.550 61.227 -0.677 RESID 87 (T): CB 71.350 71.350 69.930 1.419 RESID 87 (T): H 8.302 8.302 8.426 -0.124 RESID 88 (I): N 118.811 118.811 122.408 -3.597 RESID 88 (I): HA 4.858 4.858 4.803 0.055 RESID 88 (I): C 174.300 174.300 173.326 0.974 RESID 88 (I): CA 59.380 59.380 59.110 0.270 RESID 88 (I): CB 43.170 43.170 42.471 0.699 RESID 88 (I): H 8.986 8.986 8.855 0.131 RESID 89 (Q): N 120.806 120.806 117.844 2.962 RESID 89 (Q): HA 5.814 5.814 5.613 0.201 RESID 89 (Q): C 175.021 175.021 174.525 0.496 RESID 89 (Q): CA 54.171 54.171 54.505 -0.334 RESID 89 (Q): CB 34.262 34.262 32.541 1.721 RESID 89 (Q): H 8.481 8.481 8.332 0.149 RESID 90 (C): N 118.531 118.531 120.782 -2.251 RESID 90 (C): HA 5.010 5.010 4.970 0.040 RESID 90 (C): C 172.402 172.402 173.021 -0.619 RESID 90 (C): CA 54.874 54.874 57.954 -3.080 RESID 90 (C): CB 50.267 50.267 31.412 18.855 RESID 90 (C): H 9.151 9.151 8.966 0.185 RESID 91 (N): N 116.449 116.449 118.565 -2.116 RESID 91 (N): HA 5.615 5.615 5.494 0.121 RESID 91 (N): C 174.994 174.994 174.058 0.936 RESID 91 (N): CA 52.484 52.484 52.097 0.387 RESID 91 (N): CB 43.331 43.331 41.270 2.061 RESID 91 (N): H 8.791 8.791 8.286 0.505 RESID 92 (L): N 123.391 123.391 121.718 1.673 RESID 92 (L): HA 4.286 4.286 4.479 -0.193 RESID 92 (L): C 176.188 176.188 176.467 -0.279 RESID 92 (L): CA 54.863 54.863 54.445 0.418 RESID 92 (L): CB 45.064 45.064 43.557 1.507 RESID 92 (L): H 8.597 8.597 8.830 -0.233 RESID 93 (D): N 129.020 129.020 128.324 0.696 RESID 93 (D): HA 5.160 5.160 4.987 0.173 RESID 93 (D): C 175.761 175.761 175.678 0.083 RESID 93 (D): CA 50.948 50.948 52.056 -1.108 RESID 93 (D): CB 41.136 41.136 42.081 -0.945 RESID 93 (D): H 9.146 9.146 8.703 0.443 RESID 94 (P): HA 4.304 4.304 4.544 -0.240 RESID 94 (P): C 178.637 178.637 178.100 0.537 RESID 94 (P): CA 64.830 64.830 64.887 -0.057 RESID 94 (P): CB 32.579 32.579 32.002 0.577 RESID 95 (E): N 116.747 116.747 116.428 0.319 RESID 95 (E): HA 4.223 4.223 4.231 -0.008 RESID 95 (E): C 177.994 177.994 177.001 0.993 RESID 95 (E): CA 57.773 57.773 57.898 -0.125 RESID 95 (E): CB 29.084 29.084 28.551 0.533 RESID 95 (E): H 8.358 8.358 8.735 -0.377 RESID 96 (T): N 109.182 109.182 108.558 0.624 RESID 96 (T): HA 4.169 4.169 4.508 -0.339 RESID 96 (T): C 175.238 175.238 175.596 -0.358 RESID 96 (T): CA 63.038 63.038 62.730 0.308 RESID 96 (T): CB 69.640 69.640 69.245 0.395 RESID 96 (T): H 7.951 7.951 8.118 -0.167 RESID 97 (V): N 121.118 121.118 121.843 -0.725 RESID 97 (V): HA 3.770 3.770 3.762 0.008 RESID 97 (V): C 174.851 174.851 175.543 -0.692 RESID 97 (V): CA 63.272 63.272 63.961 -0.689 RESID 97 (V): CB 30.627 30.627 31.377 -0.750 RESID 97 (V): H 7.175 7.175 7.324 -0.149 RESID 98 (K): N 123.245 123.245 120.588 2.657 RESID 98 (K): HA 4.385 4.385 4.242 0.143 RESID 98 (K): C 175.612 175.612 175.551 0.061 RESID 98 (K): CA 55.812 55.812 56.037 -0.225 RESID 98 (K): CB 33.804 33.804 30.098 3.706 RESID 98 (K): H 7.712 7.712 7.852 -0.140 RESID 99 (L): N 122.457 122.457 120.264 2.193 RESID 99 (L): HA 4.123 4.123 3.807 0.316 RESID 99 (L): C 177.160 177.160 177.243 -0.083 RESID 99 (L): CA 55.309 55.309 55.507 -0.198 RESID 99 (L): CB 42.319 42.319 39.005 3.314 RESID 99 (L): H 8.110 8.110 8.949 -0.839 RESID 100 (E): N 120.800 120.800 114.176 6.624 RESID 100 (E): HA 4.151 4.151 3.862 0.289 RESID 100 (E): C 176.070 176.070 175.533 0.537 RESID 100 (E): CA 56.740 56.740 59.103 -2.363 RESID 100 (E): CB 30.060 30.060 28.926 1.134 RESID 100 (E): H 8.340 8.340 8.734 -0.394 N HA C CA CB H RESID 3 (Q): 1.348 -0.070 ----- 1.333 0.449 -0.881 RESID 4 (C): -0.253 0.562 -1.872 -3.411 14.205 0.267 RESID 5 (E): -1.910 -0.227 0.105 -0.437 -0.094 -0.086 RESID 6 (V): 4.972 0.011 -0.761 1.060 -2.086 0.412 RESID 7 (E): 0.847 -0.201 -0.247 -0.033 -0.909 -0.329 RESID 8 (A): -1.751 0.533 0.262 -0.683 1.745 -0.441 RESID 9 (A): -3.581 -0.022 0.574 0.538 1.341 -0.616 RESID 10 (V): 1.009 0.395 0.206 -1.208 -0.103 0.295 RESID 11 (S): -2.515 -0.248 1.571 1.036 -1.122 -0.475 RESID 12 (G): 8.281 ----- 0.314 1.708 ----- 0.670 RESID 13 (G): -4.288 ----- 0.964 0.510 ----- 0.692 RESID 14 (H): -0.012 0.127 -0.823 -0.574 -1.760 0.583 RESID 15 (V): -2.755 0.201 -1.828 -1.618 -0.117 0.202 RESID 16 (T): -2.939 0.586 1.593 -0.990 0.802 -0.555 RESID 17 (L): -0.333 0.515 0.131 0.157 -0.988 0.406 RESID 18 (Q): -5.978 -1.002 -0.601 0.044 -2.597 -0.971 RESID 19 (G): 0.516 ----- -0.462 0.653 ----- 0.184 RESID 20 (V): -6.341 0.587 0.184 -0.989 1.789 0.235 RESID 21 (I): -1.452 0.034 -1.115 -0.553 2.526 0.115 RESID 22 (T): -5.383 -0.461 -0.379 -1.040 0.594 -0.359 RESID 23 (A): -24.344 0.293 0.710 -0.267 1.665 0.951 RESID 24 (V): -8.664 0.095 -0.607 -1.343 0.412 0.025 RESID 25 (R): -2.432 0.204 -1.763 -0.838 0.723 -0.451 RESID 26 (D): -3.294 -0.315 1.690 0.256 -0.635 0.016 RESID 27 (G): -1.843 ----- -1.622 1.065 ----- -0.663 RESID 28 (A): -0.509 -0.092 1.058 -0.189 -0.212 -0.089 RESID 29 (G): -0.807 ----- 1.984 2.440 ----- -0.952 RESID 30 (S): 3.004 0.859 -0.347 0.949 0.756 1.441 RESID 31 (Y): 1.424 0.905 0.248 -0.570 1.388 0.328 RESID 32 (K): 0.610 -0.233 -0.631 1.318 1.106 -0.508 RESID 33 (L): 1.071 0.415 -0.800 0.559 1.030 0.581 RESID 34 (A): -0.434 0.156 0.703 0.746 -0.912 -0.146 RESID 35 (V): 1.553 0.137 -0.913 0.245 0.252 0.855 RESID 36 (D): 0.766 0.137 -0.308 -0.451 0.388 0.004 RESID 37 (K): -3.486 -0.867 -0.720 -0.015 -1.301 -0.338 RESID 38 (A): 2.084 -0.125 1.164 -0.203 -0.400 -0.242 RESID 39 (G): -0.349 ----- 0.123 -0.510 ----- -0.328 RESID 40 (A): 2.211 -0.079 0.586 -0.167 -0.461 0.111 RESID 41 (A): -2.031 0.035 -0.174 0.834 0.150 0.273 RESID 42 (G): 0.088 ----- 0.778 0.009 ----- 0.134 RESID 43 (T): 4.612 0.267 0.461 0.505 -0.022 0.283 RESID 44 (S): 1.044 0.007 -0.887 0.434 0.535 -0.210 RESID 45 (R): -3.148 0.847 0.064 -0.679 1.442 -0.103 RESID 46 (I): 0.309 0.145 0.033 -0.417 0.225 0.509 RESID 47 (K): -1.100 0.714 0.672 -0.570 1.163 0.059 RESID 48 (Q): -2.522 0.016 -0.114 -0.028 0.805 0.087 RESID 49 (A): -0.446 -0.835 -0.391 -0.137 1.069 0.013 RESID 50 (G): -3.163 ----- -1.259 -0.441 ----- -1.484 RESID 51 (A): 1.115 0.311 1.445 0.209 0.434 0.354 RESID 52 (F): -7.156 0.172 -1.076 0.634 -0.362 -0.563 RESID 53 (T): 1.687 0.100 -0.438 0.767 2.079 2.071 RESID 54 (A): -0.670 -0.007 1.578 0.748 -0.348 0.617 RESID 55 (I): 2.287 0.022 0.591 -0.608 -1.759 -0.700 RESID 56 (A): 1.952 -0.849 -0.355 1.657 0.059 0.624 RESID 57 (E): -6.045 -0.161 -0.299 0.545 -1.036 0.183 RESID 58 (Q): 3.031 -0.144 0.859 0.435 -1.747 0.290 RESID 59 (R): 2.350 -0.189 0.359 1.621 0.583 -0.206 RESID 60 (V): -1.681 -0.035 -0.160 0.205 0.195 -0.139 RESID 61 (T): -2.930 0.414 0.796 -1.875 0.412 -0.234 RESID 62 (V): -8.789 0.164 -0.621 -2.108 -0.773 -0.266 RESID 63 (G): -4.984 ----- -0.491 -1.025 ----- -0.735 RESID 64 (N): -4.866 -0.069 -1.115 2.224 -0.145 0.742 RESID 65 (V): -0.413 -0.055 -0.903 0.981 -0.101 -0.038 RESID 66 (V): 0.390 0.491 -0.412 0.324 1.333 0.051 RESID 67 (L): -1.382 0.210 -0.030 0.631 3.492 0.024 RESID 68 (D): 0.852 -0.048 0.619 1.548 -1.031 0.048 RESID 69 (Y): -2.044 -0.035 0.122 -0.348 1.033 0.633 RESID 70 (S): -1.328 -0.026 0.366 -0.178 -0.631 -1.478 RESID 71 (S): 3.893 -0.121 -1.423 -0.047 -0.255 0.581 RESID 72 (A): 0.565 -0.057 0.646 0.488 0.390 -0.208 RESID 73 (N): -1.114 0.549 -0.724 -1.033 1.485 -0.303 RESID 74 (R): -4.909 0.380 0.695 -0.124 2.963 0.204 RESID 75 (Y): -2.153 0.057 -0.606 0.468 0.743 0.627 RESID 76 (A): -2.268 -0.081 0.948 0.601 0.194 -0.536 RESID 77 (A): -1.424 -0.036 -1.078 0.774 1.321 0.434 RESID 78 (R): 4.220 -0.524 -0.673 -0.146 2.299 -0.372 RESID 79 (L): 3.401 0.229 -1.341 -0.191 0.180 -0.042 RESID 80 (D): -2.623 0.045 0.361 -0.326 1.536 0.034 RESID 81 (V): -2.631 0.367 -0.489 -0.056 3.441 0.029 RESID 82 (S): -0.889 -0.047 -0.328 0.623 -0.254 0.252 RESID 83 (F): -0.466 -0.107 -0.648 -0.331 0.953 0.177 RESID 84 (G): 0.845 ----- 0.234 0.589 ----- 0.315 RESID 85 (S): 0.952 -0.087 -1.141 0.818 -0.880 0.338 RESID 86 (V): -2.048 0.227 1.094 -0.355 1.137 0.400 RESID 87 (T): -4.413 0.064 0.738 -0.677 1.419 -0.124 RESID 88 (I): -3.597 0.055 0.974 0.270 0.699 0.131 RESID 89 (Q): 2.962 0.201 0.496 -0.334 1.721 0.149 RESID 90 (C): -2.251 0.040 -0.619 -3.080 18.855 0.185 RESID 91 (N): -2.116 0.121 0.936 0.387 2.061 0.505 RESID 92 (L): 1.673 -0.193 -0.279 0.418 1.507 -0.233 RESID 93 (D): 0.696 0.173 0.083 -1.108 -0.945 0.443 RESID 94 (P): ----- -0.240 0.537 -0.057 0.577 ----- RESID 95 (E): 0.319 -0.008 0.993 -0.125 0.533 -0.377 RESID 96 (T): 0.624 -0.339 -0.358 0.308 0.395 -0.167 RESID 97 (V): -0.725 0.008 -0.692 -0.689 -0.750 -0.149 RESID 98 (K): 2.657 0.143 0.061 -0.225 3.706 -0.140 RESID 99 (L): 2.193 0.316 -0.083 -0.198 3.314 -0.839 RESID 100 (E): 6.624 0.289 0.537 -2.363 1.134 -0.394 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 98 Average Difference: 0.982 +/- 3.849 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 109 Average Difference: -0.093 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 98 Average Difference: 0.061 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 99 Average Difference: 0.039 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 2.835 ppm Count: 89 Average Difference: -0.847 +/- 2.721 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 98 Average Difference: -0.011 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 122.956 0.124 RESID 2 (V): HA 4.678 4.678 4.352 0.326 RESID 2 (V): C 171.871 171.871 175.033 -3.162 RESID 2 (V): CA 59.500 59.500 60.160 -0.660 RESID 2 (V): CB 34.185 34.185 32.759 1.426 RESID 2 (V): H 8.041 8.041 8.342 -0.301 RESID 3 (Q): N 123.080 123.080 121.744 1.336 RESID 3 (Q): HA 4.660 4.660 4.705 -0.045 RESID 3 (Q): CA 54.109 54.109 52.714 1.395 RESID 3 (Q): CB 33.338 33.338 32.613 0.725 RESID 3 (Q): H 8.126 8.126 9.094 -0.968 RESID 4 (C): N 115.260 115.260 113.235 2.025 RESID 4 (C): HA 5.676 5.676 5.157 0.519 RESID 4 (C): C 171.720 171.720 173.082 -1.362 RESID 4 (C): CA 53.402 53.402 56.672 -3.270 RESID 4 (C): CB 45.525 45.525 31.404 14.121 RESID 4 (C): H 8.909 8.909 8.667 0.242 RESID 5 (E): N 117.764 117.764 118.794 -1.030 RESID 5 (E): HA 4.479 4.479 4.638 -0.159 RESID 5 (E): C 174.088 174.088 173.810 0.278 RESID 5 (E): CA 54.838 54.838 55.455 -0.617 RESID 5 (E): CB 34.155 34.155 33.658 0.497 RESID 5 (E): H 8.580 8.580 7.878 0.702 RESID 6 (V): N 120.471 120.471 114.870 5.601 RESID 6 (V): HA 4.427 4.427 4.364 0.063 RESID 6 (V): C 174.211 174.211 174.517 -0.306 RESID 6 (V): CA 61.540 61.540 61.184 0.356 RESID 6 (V): CB 32.618 32.618 33.636 -1.018 RESID 6 (V): H 8.588 8.588 8.274 0.314 RESID 7 (E): N 125.816 125.816 126.358 -0.542 RESID 7 (E): HA 4.548 4.548 4.821 -0.273 RESID 7 (E): C 174.194 174.194 175.281 -1.087 RESID 7 (E): CA 54.524 54.524 53.814 0.710 RESID 7 (E): CB 33.291 33.291 33.624 -0.333 RESID 7 (E): H 8.820 8.820 9.020 -0.200 RESID 8 (A): N 122.882 122.882 122.744 0.138 RESID 8 (A): HA 5.238 5.238 4.598 0.640 RESID 8 (A): C 175.557 175.557 175.482 0.075 RESID 8 (A): CA 49.950 49.950 51.305 -1.355 RESID 8 (A): CB 22.730 22.730 21.652 1.078 RESID 8 (A): H 8.410 8.410 8.383 0.027 RESID 9 (A): N 124.110 124.110 127.873 -3.763 RESID 9 (A): HA 4.691 4.691 5.214 -0.523 RESID 9 (A): C 176.300 176.300 175.924 0.376 RESID 9 (A): CA 50.825 50.825 50.152 0.673 RESID 9 (A): CB 21.240 21.240 20.681 0.559 RESID 9 (A): H 8.407 8.407 9.247 -0.840 RESID 10 (V): N 126.780 126.780 125.502 1.278 RESID 10 (V): HA 4.379 4.379 4.112 0.267 RESID 10 (V): C 175.717 175.717 175.538 0.179 RESID 10 (V): CA 61.580 61.580 62.063 -0.483 RESID 10 (V): CB 32.209 32.209 31.824 0.385 RESID 10 (V): H 8.860 8.860 9.007 -0.147 RESID 11 (S): N 120.868 120.868 123.584 -2.716 RESID 11 (S): HA 4.448 4.448 4.668 -0.220 RESID 11 (S): C 175.498 175.498 174.346 1.152 RESID 11 (S): CA 57.590 57.590 56.813 0.777 RESID 11 (S): CB 64.000 64.000 64.988 -0.988 RESID 11 (S): H 8.478 8.478 9.033 -0.555 RESID 12 (G): N 116.896 116.896 108.283 8.613 RESID 12 (G): C 174.994 174.994 174.554 0.440 RESID 12 (G): CA 47.515 47.515 45.804 1.711 RESID 12 (G): H 9.120 9.120 8.410 0.710 RESID 13 (G): N 108.984 108.984 113.124 -4.140 RESID 13 (G): C 174.440 174.440 173.511 0.929 RESID 13 (G): CA 45.383 45.383 44.809 0.574 RESID 13 (G): H 8.816 8.816 8.102 0.714 RESID 14 (H): N 118.737 118.737 119.568 -0.831 RESID 14 (H): HA 5.458 5.458 5.380 0.078 RESID 14 (H): C 172.243 172.243 173.081 -0.838 RESID 14 (H): CA 54.905 54.905 55.158 -0.253 RESID 14 (H): CB 32.311 32.311 34.044 -1.733 RESID 14 (H): H 8.084 8.084 7.418 0.666 RESID 15 (V): N 120.204 120.204 123.106 -2.902 RESID 15 (V): HA 4.932 4.932 4.758 0.174 RESID 15 (V): C 172.314 172.314 174.020 -1.706 RESID 15 (V): CA 58.540 58.540 59.812 -1.272 RESID 15 (V): CB 34.285 34.285 34.371 -0.086 RESID 15 (V): H 9.369 9.369 9.283 0.086 RESID 16 (T): N 123.685 123.685 126.155 -2.470 RESID 16 (T): HA 5.220 5.220 5.022 0.198 RESID 16 (T): C 174.478 174.478 173.129 1.349 RESID 16 (T): CA 61.481 61.481 63.044 -1.563 RESID 16 (T): CB 70.017 70.017 69.314 0.703 RESID 16 (T): H 8.604 8.604 9.178 -0.574 RESID 17 (L): N 128.958 128.958 129.183 -0.225 RESID 17 (L): HA 5.407 5.407 4.660 0.747 RESID 17 (L): C 174.481 174.481 174.355 0.126 RESID 17 (L): CA 53.999 53.999 54.113 -0.114 RESID 17 (L): CB 44.108 44.108 44.743 -0.635 RESID 17 (L): H 9.627 9.627 9.245 0.382 RESID 18 (Q): N 115.227 115.227 121.217 -5.990 RESID 18 (Q): HA 4.465 4.465 5.367 -0.902 RESID 18 (Q): C 174.042 174.042 174.550 -0.508 RESID 18 (Q): CA 53.725 53.725 53.958 -0.233 RESID 18 (Q): CB 31.767 31.767 34.376 -2.608 RESID 18 (Q): H 8.243 8.243 8.230 0.013 RESID 19 (G): N 107.795 107.795 107.598 0.197 RESID 19 (G): C 172.005 172.005 172.752 -0.747 RESID 19 (G): CA 44.485 44.485 44.037 0.448 RESID 19 (G): H 9.100 9.100 8.840 0.260 RESID 20 (V): N 120.951 120.951 127.134 -6.183 RESID 20 (V): HA 4.634 4.634 4.131 0.503 RESID 20 (V): C 175.670 175.670 175.322 0.348 RESID 20 (V): CA 61.380 61.380 62.577 -1.197 RESID 20 (V): CB 33.990 33.990 31.618 2.372 RESID 20 (V): H 8.859 8.859 9.305 -0.446 RESID 21 (I): N 129.511 129.511 130.912 -1.401 RESID 21 (I): HA 4.443 4.443 4.418 0.025 RESID 21 (I): C 174.567 174.567 175.600 -1.033 RESID 21 (I): CA 59.883 59.883 60.438 -0.555 RESID 21 (I): CB 41.152 41.152 38.760 2.393 RESID 21 (I): H 9.304 9.304 9.166 0.138 RESID 22 (T): N 120.311 120.311 125.513 -5.202 RESID 22 (T): HA 4.479 4.479 4.779 -0.300 RESID 22 (T): C 172.996 172.996 173.293 -0.297 RESID 22 (T): CA 61.647 61.647 62.501 -0.854 RESID 22 (T): CB 70.230 70.230 69.663 0.567 RESID 22 (T): H 8.063 8.063 8.572 -0.509 RESID 23 (A): N 104.959 104.959 129.112 -24.153 RESID 23 (A): HA 5.056 5.056 4.833 0.223 RESID 23 (A): C 177.722 177.722 177.075 0.647 RESID 23 (A): CA 49.963 49.963 50.282 -0.319 RESID 23 (A): CB 22.915 22.915 21.334 1.581 RESID 23 (A): H 9.764 9.764 8.487 1.277 RESID 24 (V): N 113.370 113.370 123.089 -9.719 RESID 24 (V): HA 4.083 4.083 3.948 0.135 RESID 24 (V): C 174.539 174.539 175.684 -1.145 RESID 24 (V): CA 62.339 62.339 64.491 -2.152 RESID 24 (V): CB 31.933 31.933 31.851 0.083 RESID 24 (V): H 8.239 8.239 8.501 -0.262 RESID 25 (R): N 116.002 116.002 118.861 -2.859 RESID 25 (R): HA 4.740 4.740 4.540 0.200 RESID 25 (R): C 172.797 172.797 174.511 -1.714 RESID 25 (R): CA 53.284 53.284 53.580 -0.296 RESID 25 (R): CB 33.542 33.542 32.642 0.900 RESID 25 (R): H 7.308 7.308 7.667 -0.359 RESID 26 (D): N 118.075 118.075 122.139 -4.064 RESID 26 (D): HA 4.665 4.665 4.880 -0.215 RESID 26 (D): C 177.721 177.721 176.062 1.659 RESID 26 (D): CA 53.911 53.911 53.762 0.149 RESID 26 (D): CB 41.143 41.143 41.689 -0.546 RESID 26 (D): H 8.301 8.301 8.278 0.023 RESID 27 (G): N 106.966 106.966 109.540 -2.574 RESID 27 (G): C 170.472 170.472 172.166 -1.694 RESID 27 (G): CA 46.213 46.213 45.319 0.894 RESID 27 (G): H 8.276 8.276 8.822 -0.546 RESID 28 (A): N 122.805 122.805 122.948 -0.143 RESID 28 (A): HA 4.898 4.898 5.092 -0.194 RESID 28 (A): C 176.720 176.720 175.445 1.275 RESID 28 (A): CA 50.756 50.756 50.971 -0.215 RESID 28 (A): CB 21.482 21.482 21.536 -0.054 RESID 28 (A): H 8.065 8.065 8.121 -0.056 RESID 29 (G): N 106.538 106.538 107.241 -0.703 RESID 29 (G): C 172.866 172.866 170.858 2.008 RESID 29 (G): CA 45.538 45.538 43.147 2.391 RESID 29 (G): H 7.654 7.654 8.785 -1.131 RESID 30 (S): N 116.216 116.216 113.374 2.842 RESID 30 (S): HA 5.564 5.564 4.613 0.951 RESID 30 (S): C 172.216 172.216 172.678 -0.462 RESID 30 (S): CA 57.505 57.505 56.492 1.012 RESID 30 (S): CB 66.321 66.321 65.657 0.664 RESID 30 (S): H 9.185 9.185 7.727 1.458 RESID 31 (Y): N 118.467 118.467 117.203 1.264 RESID 31 (Y): HA 6.035 6.035 5.047 0.988 RESID 31 (Y): C 174.138 174.138 173.849 0.289 RESID 31 (Y): CA 55.806 55.806 56.363 -0.557 RESID 31 (Y): CB 43.091 43.091 41.453 1.638 RESID 31 (Y): H 9.215 9.215 8.667 0.548 RESID 32 (K): N 121.086 121.086 120.000 1.086 RESID 32 (K): HA 4.772 4.772 4.775 -0.003 RESID 32 (K): C 173.750 173.750 174.216 -0.466 RESID 32 (K): CA 56.495 56.495 55.261 1.234 RESID 32 (K): CB 35.800 35.800 34.463 1.337 RESID 32 (K): H 8.904 8.904 9.411 -0.507 RESID 33 (L): N 128.296 128.296 127.385 0.911 RESID 33 (L): HA 5.329 5.329 5.058 0.271 RESID 33 (L): C 173.389 173.389 174.162 -0.773 RESID 33 (L): CA 53.547 53.547 53.003 0.544 RESID 33 (L): CB 45.460 45.460 44.657 0.803 RESID 33 (L): H 9.663 9.663 8.852 0.811 RESID 34 (A): N 129.791 129.791 130.177 -0.386 RESID 34 (A): HA 5.419 5.419 5.449 -0.030 RESID 34 (A): C 176.313 176.313 175.548 0.765 RESID 34 (A): CA 50.605 50.605 49.847 0.758 RESID 34 (A): CB 21.237 21.237 22.373 -1.136 RESID 34 (A): H 9.044 9.044 9.249 -0.205 RESID 35 (V): N 124.532 124.532 123.561 0.971 RESID 35 (V): HA 4.844 4.844 4.492 0.352 RESID 35 (V): C 173.511 173.511 174.345 -0.834 RESID 35 (V): CA 61.113 61.113 61.306 -0.193 RESID 35 (V): CB 35.152 35.152 34.117 1.035 RESID 35 (V): H 9.332 9.332 8.850 0.482 RESID 36 (D): N 127.077 127.077 128.701 -1.624 RESID 36 (D): HA 5.560 5.560 5.476 0.084 RESID 36 (D): C 174.146 174.146 175.200 -1.054 RESID 36 (D): CA 53.219 53.219 52.588 0.631 RESID 36 (D): CB 44.387 44.387 43.581 0.806 RESID 36 (D): H 9.169 9.169 9.047 0.122 RESID 37 (K): N 122.568 122.568 125.616 -3.048 RESID 37 (K): HA 4.673 4.673 5.126 -0.453 RESID 37 (K): C 173.710 173.710 175.375 -1.665 RESID 37 (K): CA 54.410 54.410 55.332 -0.922 RESID 37 (K): CB 34.907 34.907 35.247 -0.340 RESID 37 (K): H 8.665 8.665 8.894 -0.229 RESID 38 (A): N 130.221 130.221 124.755 5.466 RESID 38 (A): HA 4.983 4.983 5.024 -0.041 RESID 38 (A): C 176.141 176.141 175.142 0.999 RESID 38 (A): CA 51.093 51.093 51.524 -0.431 RESID 38 (A): CB 21.778 21.778 21.389 0.389 RESID 38 (A): H 8.798 8.798 8.998 -0.200 RESID 39 (G): N 109.328 109.328 109.336 -0.008 RESID 39 (G): C 174.208 174.208 174.120 0.088 RESID 39 (G): CA 44.645 44.645 44.674 -0.029 RESID 39 (G): H 7.851 7.851 8.569 -0.718 RESID 40 (A): N 125.088 125.088 122.278 2.810 RESID 40 (A): HA 4.051 4.051 4.221 -0.170 RESID 40 (A): C 178.917 178.917 178.408 0.509 RESID 40 (A): CA 54.841 54.841 54.723 0.118 RESID 40 (A): CB 18.293 18.293 18.572 -0.279 RESID 40 (A): H 8.766 8.766 8.460 0.306 RESID 41 (A): N 117.569 117.569 118.836 -1.267 RESID 41 (A): HA 4.419 4.419 4.436 -0.017 RESID 41 (A): C 177.136 177.136 177.666 -0.530 RESID 41 (A): CA 51.929 51.929 51.251 0.678 RESID 41 (A): CB 18.774 18.774 18.739 0.035 RESID 41 (A): H 8.300 8.300 8.084 0.216 RESID 42 (G): N 106.796 106.796 107.110 -0.314 RESID 42 (G): C 173.379 173.379 172.617 0.762 RESID 42 (G): CA 44.336 44.336 44.312 0.024 RESID 42 (G): H 7.577 7.577 7.620 -0.043 RESID 43 (T): N 116.541 116.541 112.536 4.005 RESID 43 (T): HA 5.263 5.263 5.232 0.031 RESID 43 (T): C 174.244 174.244 174.136 0.108 RESID 43 (T): CA 61.137 61.137 61.085 0.052 RESID 43 (T): CB 70.759 70.759 71.067 -0.308 RESID 43 (T): H 8.526 8.526 8.304 0.222 RESID 44 (S): N 120.903 120.903 116.132 4.771 RESID 44 (S): HA 4.759 4.759 4.732 0.027 RESID 44 (S): C 172.241 172.241 172.430 -0.189 RESID 44 (S): CA 57.340 57.340 57.628 -0.288 RESID 44 (S): CB 65.568 65.568 66.517 -0.949 RESID 44 (S): H 8.904 8.904 9.017 -0.113 RESID 45 (R): N 124.546 124.546 122.020 2.526 RESID 45 (R): HA 5.489 5.489 5.196 0.293 RESID 45 (R): C 175.520 175.520 175.432 0.088 RESID 45 (R): CA 55.101 55.101 55.291 -0.190 RESID 45 (R): CB 32.760 32.760 32.503 0.257 RESID 45 (R): H 8.579 8.579 8.524 0.055 RESID 46 (I): N 127.920 127.920 128.051 -0.131 RESID 46 (I): HA 4.460 4.460 4.336 0.124 RESID 46 (I): C 174.450 174.450 174.912 -0.462 RESID 46 (I): CA 60.220 60.220 60.281 -0.060 RESID 46 (I): CB 41.290 41.290 40.713 0.577 RESID 46 (I): H 9.344 9.344 9.324 0.020 RESID 47 (K): N 126.061 126.061 127.238 -1.177 RESID 47 (K): HA 5.514 5.514 4.715 0.799 RESID 47 (K): C 175.790 175.790 175.306 0.484 RESID 47 (K): CA 54.870 54.870 55.191 -0.321 RESID 47 (K): CB 35.386 35.386 33.864 1.522 RESID 47 (K): H 8.734 8.734 8.665 0.069 RESID 48 (Q): N 122.633 122.633 125.094 -2.461 RESID 48 (Q): HA 4.669 4.669 4.646 0.023 RESID 48 (Q): C 173.659 173.659 173.783 -0.124 RESID 48 (Q): CA 54.895 54.895 55.075 -0.180 RESID 48 (Q): CB 33.072 33.072 32.478 0.594 RESID 48 (Q): H 9.228 9.228 8.950 0.278 RESID 49 (A): N 125.634 125.634 125.850 -0.216 RESID 49 (A): HA 4.544 4.544 5.269 -0.725 RESID 49 (A): C 175.881 175.881 176.223 -0.342 RESID 49 (A): CA 50.993 50.993 51.054 -0.061 RESID 49 (A): CB 22.620 22.620 21.736 0.884 RESID 49 (A): H 8.557 8.557 8.460 0.097 RESID 50 (G): N 105.483 105.483 107.673 -2.190 RESID 50 (G): C 170.217 170.217 171.560 -1.343 RESID 50 (G): CA 45.670 45.670 46.113 -0.443 RESID 50 (G): H 6.865 6.865 8.390 -1.525 RESID 51 (A): N 122.908 122.908 121.925 0.983 RESID 51 (A): HA 5.265 5.265 4.845 0.420 RESID 51 (A): C 176.793 176.793 175.168 1.625 RESID 51 (A): CA 50.736 50.736 50.717 0.019 RESID 51 (A): CB 21.840 21.840 21.670 0.170 RESID 51 (A): H 8.522 8.522 8.105 0.417 RESID 52 (F): N 115.156 115.156 121.094 -5.938 RESID 52 (F): HA 5.106 5.106 4.883 0.223 RESID 52 (F): C 172.832 172.832 173.827 -0.995 RESID 52 (F): CA 56.890 56.890 56.429 0.461 RESID 52 (F): CB 42.428 42.428 42.965 -0.537 RESID 52 (F): H 8.191 8.191 8.959 -0.768 RESID 53 (T): N 116.180 116.180 115.901 0.279 RESID 53 (T): HA 4.631 4.631 4.567 0.064 RESID 53 (T): C 172.769 172.769 173.090 -0.321 RESID 53 (T): CA 61.610 61.610 60.896 0.714 RESID 53 (T): CB 70.736 70.736 68.266 2.470 RESID 53 (T): H 8.650 8.650 6.771 1.879 RESID 54 (A): N 127.969 127.969 129.727 -1.758 RESID 54 (A): HA 4.748 4.748 4.689 0.059 RESID 54 (A): C 176.369 176.369 175.055 1.314 RESID 54 (A): CA 51.397 51.397 50.440 0.957 RESID 54 (A): CB 22.010 22.010 22.191 -0.180 RESID 54 (A): H 9.353 9.353 8.345 1.008 RESID 55 (I): N 123.326 123.326 120.830 2.496 RESID 55 (I): HA 4.391 4.391 4.323 0.068 RESID 55 (I): C 176.079 176.079 175.580 0.499 RESID 55 (I): CA 59.138 59.138 59.898 -0.759 RESID 55 (I): CB 39.451 39.451 40.793 -1.342 RESID 55 (I): H 7.856 7.856 8.605 -0.749 RESID 56 (A): N 130.280 130.280 127.974 2.306 RESID 56 (A): HA 3.493 3.493 4.354 -0.861 RESID 56 (A): C 177.405 177.405 177.660 -0.255 RESID 56 (A): CA 54.156 54.156 52.395 1.761 RESID 56 (A): CB 18.871 18.871 18.753 0.118 RESID 56 (A): H 9.104 9.104 8.443 0.661 RESID 57 (E): N 113.081 113.081 119.369 -6.288 RESID 57 (E): HA 3.614 3.614 3.773 -0.159 RESID 57 (E): C 174.959 174.959 175.015 -0.056 RESID 57 (E): CA 58.080 58.080 57.511 0.569 RESID 57 (E): CB 27.141 27.141 28.259 -1.118 RESID 57 (E): H 9.007 9.007 8.891 0.116 RESID 58 (Q): N 119.796 119.796 118.094 1.702 RESID 58 (Q): HA 4.519 4.519 4.592 -0.073 RESID 58 (Q): C 175.217 175.217 174.702 0.515 RESID 58 (Q): CA 54.379 54.379 54.118 0.261 RESID 58 (Q): CB 30.102 30.102 31.730 -1.628 RESID 58 (Q): H 8.061 8.061 7.801 0.260 RESID 59 (R): N 124.810 124.810 124.904 -0.094 RESID 59 (R): HA 4.286 4.286 4.384 -0.098 RESID 59 (R): C 176.396 176.396 175.974 0.422 RESID 59 (R): CA 56.810 56.810 56.206 0.604 RESID 59 (R): CB 30.906 30.906 30.407 0.499 RESID 59 (R): H 8.486 8.486 8.628 -0.142 RESID 60 (V): N 127.238 127.238 128.236 -0.998 RESID 60 (V): HA 4.319 4.319 4.374 -0.055 RESID 60 (V): C 174.543 174.543 174.874 -0.331 RESID 60 (V): CA 61.227 61.227 61.084 0.143 RESID 60 (V): CB 34.177 34.177 33.706 0.471 RESID 60 (V): H 9.033 9.033 9.220 -0.186 RESID 61 (T): N 120.913 120.913 124.219 -3.306 RESID 61 (T): HA 5.096 5.096 4.715 0.381 RESID 61 (T): C 174.645 174.645 173.578 1.067 RESID 61 (T): CA 60.686 60.686 62.437 -1.751 RESID 61 (T): CB 69.710 69.710 69.440 0.270 RESID 61 (T): H 8.340 8.340 8.583 -0.243 RESID 62 (V): N 117.650 117.650 126.159 -8.509 RESID 62 (V): HA 4.294 4.294 4.123 0.171 RESID 62 (V): C 174.530 174.530 175.416 -0.886 RESID 62 (V): CA 58.641 58.641 60.562 -1.921 RESID 62 (V): CB 34.263 34.263 34.860 -0.597 RESID 62 (V): H 8.658 8.658 8.863 -0.205 RESID 63 (G): N 107.924 107.924 114.012 -6.088 RESID 63 (G): C 172.475 172.475 172.824 -0.349 RESID 63 (G): CA 43.668 43.668 44.892 -1.224 RESID 63 (G): H 7.857 7.857 8.548 -0.691 RESID 64 (N): N 116.073 116.073 118.058 -1.985 RESID 64 (N): HA 4.530 4.530 4.711 -0.181 RESID 64 (N): C 173.307 173.307 175.023 -1.716 RESID 64 (N): CA 55.380 55.380 52.128 3.252 RESID 64 (N): CB 39.159 39.159 39.106 0.053 RESID 64 (N): H 8.933 8.933 7.927 1.006 RESID 65 (V): N 126.612 126.612 117.975 8.637 RESID 65 (V): HA 4.238 4.238 4.491 -0.253 RESID 65 (V): C 173.538 173.538 173.920 -0.382 RESID 65 (V): CA 61.970 61.970 60.293 1.677 RESID 65 (V): CB 33.829 33.829 35.447 -1.618 RESID 65 (V): H 8.548 8.548 8.143 0.405 RESID 66 (V): N 127.886 127.886 126.615 1.271 RESID 66 (V): HA 4.990 4.990 4.666 0.324 RESID 66 (V): C 175.271 175.271 175.372 -0.101 RESID 66 (V): CA 61.360 61.360 60.824 0.536 RESID 66 (V): CB 32.923 32.923 32.962 -0.039 RESID 66 (V): H 8.364 8.364 8.103 0.261 RESID 67 (L): N 126.454 126.454 128.095 -1.641 RESID 67 (L): HA 4.955 4.955 4.754 0.201 RESID 67 (L): C 176.547 176.547 175.906 0.641 RESID 67 (L): CA 52.492 52.492 52.104 0.388 RESID 67 (L): CB 46.685 46.685 43.225 3.460 RESID 67 (L): H 9.050 9.050 9.218 -0.168 RESID 68 (D): N 119.799 119.799 119.891 -0.092 RESID 68 (D): HA 4.609 4.609 4.714 -0.105 RESID 68 (D): C 176.247 176.247 175.769 0.478 RESID 68 (D): CA 55.492 55.492 53.727 1.765 RESID 68 (D): CB 40.566 40.566 41.255 -0.689 RESID 68 (D): H 8.722 8.722 8.750 -0.028 RESID 69 (Y): N 123.398 123.398 126.143 -2.745 RESID 69 (Y): HA 4.651 4.651 4.594 0.057 RESID 69 (Y): C 174.253 174.253 174.094 0.159 RESID 69 (Y): CA 57.767 57.767 58.920 -1.153 RESID 69 (Y): CB 40.067 40.067 38.825 1.242 RESID 69 (Y): H 8.603 8.603 7.991 0.612 RESID 70 (S): N 121.308 121.308 121.141 0.167 RESID 70 (S): HA 4.059 4.059 4.151 -0.092 RESID 70 (S): C 174.851 174.851 174.335 0.516 RESID 70 (S): CA 56.341 56.341 56.329 0.012 RESID 70 (S): CB 64.634 64.634 65.653 -1.019 RESID 70 (S): H 6.749 6.749 8.250 -1.501 RESID 71 (S): N 122.764 122.764 120.582 2.182 RESID 71 (S): HA 4.221 4.221 4.358 -0.137 RESID 71 (S): C 174.098 174.098 174.750 -0.652 RESID 71 (S): CA 60.326 60.326 60.371 -0.045 RESID 71 (S): CB 62.814 62.814 63.457 -0.643 RESID 71 (S): H 8.907 8.907 8.330 0.577 RESID 72 (A): N 122.199 122.199 122.138 0.061 RESID 72 (A): HA 4.320 4.320 4.416 -0.096 RESID 72 (A): C 177.749 177.749 176.707 1.042 RESID 72 (A): CA 52.283 52.283 51.785 0.498 RESID 72 (A): CB 18.950 18.950 18.958 -0.008 RESID 72 (A): H 7.869 7.869 7.738 0.131 RESID 73 (N): N 116.297 116.297 117.919 -1.622 RESID 73 (N): HA 5.076 5.076 4.508 0.568 RESID 73 (N): C 173.794 173.794 174.620 -0.826 RESID 73 (N): CA 51.612 51.612 52.757 -1.145 RESID 73 (N): CB 40.647 40.647 39.140 1.507 RESID 73 (N): H 7.265 7.265 7.457 -0.192 RESID 74 (R): N 118.937 118.937 124.473 -5.536 RESID 74 (R): HA 4.684 4.684 4.430 0.254 RESID 74 (R): C 174.943 174.943 174.125 0.818 RESID 74 (R): CA 54.523 54.523 54.241 0.282 RESID 74 (R): CB 32.331 32.331 29.603 2.728 RESID 74 (R): H 8.529 8.529 8.012 0.517 RESID 75 (Y): N 122.282 122.282 124.175 -1.893 RESID 75 (Y): HA 5.159 5.159 4.753 0.406 RESID 75 (Y): C 173.593 173.593 174.103 -0.510 RESID 75 (Y): CA 57.080 57.080 57.047 0.033 RESID 75 (Y): CB 41.202 41.202 41.053 0.149 RESID 75 (Y): H 8.691 8.691 8.295 0.396 RESID 76 (A): N 122.606 122.606 124.616 -2.010 RESID 76 (A): HA 4.788 4.788 4.861 -0.073 RESID 76 (A): C 175.765 175.765 174.881 0.884 RESID 76 (A): CA 50.543 50.543 49.972 0.570 RESID 76 (A): CB 23.070 23.070 22.851 0.219 RESID 76 (A): H 8.688 8.688 9.156 -0.468 RESID 77 (A): N 119.325 119.325 120.730 -1.405 RESID 77 (A): HA 5.488 5.488 5.367 0.121 RESID 77 (A): C 174.473 174.473 175.387 -0.914 RESID 77 (A): CA 51.813 51.813 51.105 0.708 RESID 77 (A): CB 24.137 24.137 22.859 1.278 RESID 77 (A): H 8.584 8.584 8.172 0.412 RESID 78 (R): N 122.822 122.822 119.015 3.807 RESID 78 (R): HA 4.938 4.938 5.501 -0.563 RESID 78 (R): C 173.170 173.170 173.981 -0.811 RESID 78 (R): CA 54.890 54.890 55.348 -0.458 RESID 78 (R): CB 34.467 34.467 33.092 1.375 RESID 78 (R): H 8.807 8.807 9.193 -0.386 RESID 79 (L): N 130.548 130.548 126.965 3.583 RESID 79 (L): HA 5.440 5.440 5.206 0.234 RESID 79 (L): C 173.434 173.434 174.627 -1.193 RESID 79 (L): CA 53.186 53.186 53.304 -0.118 RESID 79 (L): CB 45.369 45.369 45.454 -0.085 RESID 79 (L): H 9.055 9.055 9.060 -0.005 RESID 80 (D): N 125.928 125.928 127.306 -1.378 RESID 80 (D): HA 5.480 5.480 5.413 0.067 RESID 80 (D): C 175.805 175.805 174.831 0.974 RESID 80 (D): CA 53.794 53.794 52.924 0.870 RESID 80 (D): CB 44.119 44.119 43.722 0.397 RESID 80 (D): H 9.251 9.251 9.184 0.067 RESID 81 (V): N 123.295 123.295 126.753 -3.458 RESID 81 (V): HA 4.843 4.843 4.531 0.312 RESID 81 (V): C 174.136 174.136 174.455 -0.319 RESID 81 (V): CA 61.438 61.438 61.210 0.228 RESID 81 (V): CB 35.299 35.299 32.405 2.894 RESID 81 (V): H 8.947 8.947 8.978 -0.031 RESID 82 (S): N 122.698 122.698 123.464 -0.766 RESID 82 (S): HA 5.380 5.380 5.364 0.016 RESID 82 (S): C 173.016 173.016 173.442 -0.426 RESID 82 (S): CA 57.195 57.195 56.566 0.629 RESID 82 (S): CB 64.477 64.477 64.475 0.002 RESID 82 (S): H 9.026 9.026 8.878 0.148 RESID 83 (F): N 127.305 127.305 128.081 -0.776 RESID 83 (F): HA 4.781 4.781 4.917 -0.136 RESID 83 (F): C 174.741 174.741 175.689 -0.948 RESID 83 (F): CA 57.376 57.376 57.211 0.165 RESID 83 (F): CB 42.094 42.094 40.865 1.228 RESID 83 (F): H 9.012 9.012 8.712 0.300 RESID 84 (G): N 117.337 117.337 116.734 0.603 RESID 84 (G): C 175.295 175.295 175.174 0.121 RESID 84 (G): CA 47.086 47.086 46.381 0.705 RESID 84 (G): H 8.784 8.784 8.510 0.274 RESID 85 (S): N 120.553 120.553 119.853 0.700 RESID 85 (S): HA 4.383 4.383 4.454 -0.071 RESID 85 (S): C 173.796 173.796 175.002 -1.206 RESID 85 (S): CA 59.095 59.095 58.772 0.323 RESID 85 (S): CB 63.360 63.360 64.222 -0.862 RESID 85 (S): H 8.687 8.687 8.445 0.242 RESID 86 (V): N 121.297 121.297 123.494 -2.197 RESID 86 (V): HA 4.504 4.504 4.255 0.249 RESID 86 (V): C 174.888 174.888 173.877 1.011 RESID 86 (V): CA 61.610 61.610 62.001 -0.391 RESID 86 (V): CB 34.210 34.210 32.765 1.445 RESID 86 (V): H 7.963 7.963 7.380 0.583 RESID 87 (T): N 119.631 119.631 124.020 -4.389 RESID 87 (T): HA 5.551 5.551 5.426 0.125 RESID 87 (T): C 174.271 174.271 173.485 0.786 RESID 87 (T): CA 60.550 60.550 61.219 -0.669 RESID 87 (T): CB 71.350 71.350 69.946 1.404 RESID 87 (T): H 8.302 8.302 8.425 -0.123 RESID 88 (I): N 118.811 118.811 122.197 -3.386 RESID 88 (I): HA 4.858 4.858 4.797 0.061 RESID 88 (I): C 174.300 174.300 173.291 1.009 RESID 88 (I): CA 59.380 59.380 59.117 0.263 RESID 88 (I): CB 43.170 43.170 42.470 0.700 RESID 88 (I): H 8.986 8.986 8.771 0.215 RESID 89 (Q): N 120.806 120.806 118.105 2.701 RESID 89 (Q): HA 5.814 5.814 5.618 0.196 RESID 89 (Q): C 175.021 175.021 174.414 0.607 RESID 89 (Q): CA 54.171 54.171 54.563 -0.392 RESID 89 (Q): CB 34.262 34.262 32.558 1.704 RESID 89 (Q): H 8.481 8.481 8.333 0.148 RESID 90 (C): N 118.531 118.531 120.699 -2.168 RESID 90 (C): HA 5.010 5.010 4.920 0.090 RESID 90 (C): C 172.402 172.402 172.933 -0.531 RESID 90 (C): CA 54.874 54.874 57.890 -3.016 RESID 90 (C): CB 50.267 50.267 31.384 18.884 RESID 90 (C): H 9.151 9.151 8.972 0.179 RESID 91 (N): N 116.449 116.449 118.980 -2.531 RESID 91 (N): HA 5.615 5.615 5.524 0.091 RESID 91 (N): C 174.994 174.994 174.259 0.735 RESID 91 (N): CA 52.484 52.484 52.764 -0.280 RESID 91 (N): CB 43.331 43.331 41.486 1.845 RESID 91 (N): H 8.791 8.791 8.474 0.317 RESID 92 (L): N 123.391 123.391 125.538 -2.147 RESID 92 (L): HA 4.286 4.286 4.443 -0.157 RESID 92 (L): C 176.188 176.188 176.210 -0.022 RESID 92 (L): CA 54.863 54.863 54.783 0.079 RESID 92 (L): CB 45.064 45.064 43.221 1.843 RESID 92 (L): H 8.597 8.597 8.865 -0.268 RESID 93 (D): N 129.020 129.020 128.560 0.460 RESID 93 (D): HA 5.160 5.160 4.948 0.212 RESID 93 (D): C 175.761 175.761 175.568 0.193 RESID 93 (D): CA 50.948 50.948 52.486 -1.538 RESID 93 (D): CB 41.136 41.136 41.959 -0.823 RESID 93 (D): H 9.146 9.146 8.674 0.472 RESID 94 (P): HA 4.304 4.304 4.591 -0.287 RESID 94 (P): C 178.637 178.637 178.212 0.425 RESID 94 (P): CA 64.830 64.830 64.931 -0.101 RESID 94 (P): CB 32.579 32.579 32.079 0.500 RESID 95 (E): N 116.747 116.747 116.731 0.016 RESID 95 (E): HA 4.223 4.223 4.173 0.050 RESID 95 (E): C 177.994 177.994 176.751 1.243 RESID 95 (E): CA 57.773 57.773 57.712 0.062 RESID 95 (E): CB 29.084 29.084 28.655 0.429 RESID 95 (E): H 8.358 8.358 8.682 -0.324 RESID 96 (T): N 109.182 109.182 108.170 1.012 RESID 96 (T): HA 4.169 4.169 4.431 -0.262 RESID 96 (T): C 175.238 175.238 175.675 -0.437 RESID 96 (T): CA 63.038 63.038 62.728 0.310 RESID 96 (T): CB 69.640 69.640 69.782 -0.142 RESID 96 (T): H 7.951 7.951 7.760 0.191 RESID 97 (V): N 121.118 121.118 121.458 -0.340 RESID 97 (V): HA 3.770 3.770 3.725 0.045 RESID 97 (V): C 174.851 174.851 176.493 -1.642 RESID 97 (V): CA 63.272 63.272 65.714 -2.442 RESID 97 (V): CB 30.627 30.627 31.768 -1.141 RESID 97 (V): H 7.175 7.175 7.355 -0.180 RESID 98 (K): N 123.245 123.245 119.456 3.789 RESID 98 (K): HA 4.385 4.385 4.240 0.145 RESID 98 (K): C 175.612 175.612 175.995 -0.383 RESID 98 (K): CA 55.812 55.812 56.973 -1.161 RESID 98 (K): CB 33.804 33.804 30.522 3.282 RESID 98 (K): H 7.712 7.712 8.234 -0.522 RESID 99 (L): N 122.457 122.457 120.798 1.659 RESID 99 (L): HA 4.123 4.123 3.861 0.262 RESID 99 (L): C 177.160 177.160 176.399 0.761 RESID 99 (L): CA 55.309 55.309 55.532 -0.223 RESID 99 (L): CB 42.319 42.319 39.349 2.970 RESID 99 (L): H 8.110 8.110 8.452 -0.342 RESID 100 (E): N 120.800 120.800 118.249 2.551 RESID 100 (E): HA 4.151 4.151 4.336 -0.185 RESID 100 (E): C 176.070 176.070 175.295 0.775 RESID 100 (E): CA 56.740 56.740 55.096 1.643 RESID 100 (E): CB 30.060 30.060 31.815 -1.755 RESID 100 (E): H 8.340 8.340 7.601 0.739 N HA C CA CB H RESID 3 (Q): 1.336 -0.045 ----- 1.395 0.725 -0.968 RESID 4 (C): 2.025 0.519 -1.362 -3.270 14.121 0.242 RESID 5 (E): -1.030 -0.159 0.278 -0.617 0.497 0.702 RESID 6 (V): 5.601 0.063 -0.306 0.356 -1.018 0.314 RESID 7 (E): -0.542 -0.273 -1.087 0.710 -0.333 -0.200 RESID 8 (A): 0.138 0.640 0.075 -1.355 1.078 0.027 RESID 9 (A): -3.763 -0.523 0.376 0.673 0.559 -0.840 RESID 10 (V): 1.278 0.267 0.179 -0.483 0.385 -0.147 RESID 11 (S): -2.716 -0.220 1.152 0.777 -0.988 -0.555 RESID 12 (G): 8.613 ----- 0.440 1.711 ----- 0.710 RESID 13 (G): -4.140 ----- 0.929 0.574 ----- 0.714 RESID 14 (H): -0.831 0.078 -0.838 -0.253 -1.733 0.666 RESID 15 (V): -2.902 0.174 -1.706 -1.272 -0.086 0.086 RESID 16 (T): -2.470 0.198 1.349 -1.563 0.703 -0.574 RESID 17 (L): -0.225 0.747 0.126 -0.114 -0.635 0.382 RESID 18 (Q): -5.990 -0.902 -0.508 -0.233 -2.608 0.013 RESID 19 (G): 0.197 ----- -0.747 0.448 ----- 0.260 RESID 20 (V): -6.183 0.503 0.348 -1.197 2.372 -0.446 RESID 21 (I): -1.401 0.025 -1.033 -0.555 2.393 0.138 RESID 22 (T): -5.202 -0.300 -0.297 -0.854 0.567 -0.509 RESID 23 (A): -24.153 0.223 0.647 -0.319 1.581 1.277 RESID 24 (V): -9.719 0.135 -1.145 -2.152 0.083 -0.262 RESID 25 (R): -2.859 0.200 -1.714 -0.296 0.900 -0.359 RESID 26 (D): -4.064 -0.215 1.659 0.149 -0.546 0.023 RESID 27 (G): -2.574 ----- -1.694 0.894 ----- -0.546 RESID 28 (A): -0.143 -0.194 1.275 -0.215 -0.054 -0.056 RESID 29 (G): -0.703 ----- 2.008 2.391 ----- -1.131 RESID 30 (S): 2.842 0.951 -0.462 1.012 0.664 1.458 RESID 31 (Y): 1.264 0.988 0.289 -0.557 1.638 0.548 RESID 32 (K): 1.086 -0.003 -0.466 1.234 1.337 -0.507 RESID 33 (L): 0.911 0.271 -0.773 0.544 0.803 0.811 RESID 34 (A): -0.386 -0.030 0.765 0.758 -1.136 -0.205 RESID 35 (V): 0.971 0.352 -0.834 -0.193 1.035 0.482 RESID 36 (D): -1.624 0.084 -1.054 0.631 0.806 0.122 RESID 37 (K): -3.048 -0.453 -1.665 -0.922 -0.340 -0.229 RESID 38 (A): 5.466 -0.041 0.999 -0.431 0.389 -0.200 RESID 39 (G): -0.008 ----- 0.088 -0.029 ----- -0.718 RESID 40 (A): 2.810 -0.170 0.509 0.118 -0.279 0.306 RESID 41 (A): -1.267 -0.017 -0.530 0.678 0.035 0.216 RESID 42 (G): -0.314 ----- 0.762 0.024 ----- -0.043 RESID 43 (T): 4.005 0.031 0.108 0.052 -0.308 0.222 RESID 44 (S): 4.771 0.027 -0.189 -0.288 -0.949 -0.113 RESID 45 (R): 2.526 0.293 0.088 -0.190 0.257 0.055 RESID 46 (I): -0.131 0.124 -0.462 -0.060 0.577 0.020 RESID 47 (K): -1.177 0.799 0.484 -0.321 1.522 0.069 RESID 48 (Q): -2.461 0.023 -0.124 -0.180 0.594 0.278 RESID 49 (A): -0.216 -0.725 -0.342 -0.061 0.884 0.097 RESID 50 (G): -2.190 ----- -1.343 -0.443 ----- -1.525 RESID 51 (A): 0.983 0.420 1.625 0.019 0.170 0.417 RESID 52 (F): -5.938 0.223 -0.995 0.461 -0.537 -0.768 RESID 53 (T): 0.279 0.064 -0.321 0.714 2.470 1.879 RESID 54 (A): -1.758 0.059 1.314 0.957 -0.180 1.008 RESID 55 (I): 2.496 0.068 0.499 -0.759 -1.342 -0.749 RESID 56 (A): 2.306 -0.861 -0.255 1.761 0.118 0.661 RESID 57 (E): -6.288 -0.159 -0.056 0.569 -1.118 0.116 RESID 58 (Q): 1.702 -0.073 0.515 0.261 -1.628 0.260 RESID 59 (R): -0.094 -0.098 0.422 0.604 0.499 -0.142 RESID 60 (V): -0.998 -0.055 -0.331 0.143 0.471 -0.186 RESID 61 (T): -3.306 0.381 1.067 -1.751 0.270 -0.243 RESID 62 (V): -8.509 0.171 -0.886 -1.921 -0.597 -0.205 RESID 63 (G): -6.088 ----- -0.349 -1.224 ----- -0.691 RESID 64 (N): -1.985 -0.181 -1.716 3.252 0.053 1.006 RESID 65 (V): 8.637 -0.253 -0.382 1.677 -1.618 0.405 RESID 66 (V): 1.271 0.324 -0.101 0.536 -0.039 0.261 RESID 67 (L): -1.641 0.201 0.641 0.388 3.460 -0.168 RESID 68 (D): -0.092 -0.105 0.478 1.765 -0.689 -0.028 RESID 69 (Y): -2.745 0.057 0.159 -1.153 1.242 0.612 RESID 70 (S): 0.167 -0.092 0.516 0.012 -1.019 -1.501 RESID 71 (S): 2.182 -0.137 -0.652 -0.045 -0.643 0.577 RESID 72 (A): 0.061 -0.096 1.042 0.498 -0.008 0.131 RESID 73 (N): -1.622 0.568 -0.826 -1.145 1.507 -0.192 RESID 74 (R): -5.536 0.254 0.818 0.282 2.728 0.517 RESID 75 (Y): -1.893 0.406 -0.510 0.033 0.149 0.396 RESID 76 (A): -2.010 -0.073 0.884 0.570 0.219 -0.468 RESID 77 (A): -1.405 0.121 -0.914 0.708 1.278 0.412 RESID 78 (R): 3.807 -0.563 -0.811 -0.458 1.375 -0.386 RESID 79 (L): 3.583 0.234 -1.193 -0.118 -0.085 -0.005 RESID 80 (D): -1.378 0.067 0.974 0.870 0.397 0.067 RESID 81 (V): -3.458 0.312 -0.319 0.228 2.894 -0.031 RESID 82 (S): -0.766 0.016 -0.426 0.629 0.002 0.148 RESID 83 (F): -0.776 -0.136 -0.948 0.165 1.228 0.300 RESID 84 (G): 0.603 ----- 0.121 0.705 ----- 0.274 RESID 85 (S): 0.700 -0.071 -1.206 0.323 -0.862 0.242 RESID 86 (V): -2.197 0.249 1.011 -0.391 1.445 0.583 RESID 87 (T): -4.389 0.125 0.786 -0.669 1.404 -0.123 RESID 88 (I): -3.386 0.061 1.009 0.263 0.700 0.215 RESID 89 (Q): 2.701 0.196 0.607 -0.392 1.704 0.148 RESID 90 (C): -2.168 0.090 -0.531 -3.016 18.884 0.179 RESID 91 (N): -2.531 0.091 0.735 -0.280 1.845 0.317 RESID 92 (L): -2.147 -0.157 -0.022 0.079 1.843 -0.268 RESID 93 (D): 0.460 0.212 0.193 -1.538 -0.823 0.472 RESID 94 (P): ----- -0.287 0.425 -0.101 0.500 ----- RESID 95 (E): 0.016 0.050 1.243 0.062 0.429 -0.324 RESID 96 (T): 1.012 -0.262 -0.437 0.310 -0.142 0.191 RESID 97 (V): -0.340 0.045 -1.642 -2.442 -1.141 -0.180 RESID 98 (K): 3.789 0.145 -0.383 -1.161 3.282 -0.522 RESID 99 (L): 1.659 0.262 0.761 -0.223 2.970 -0.342 RESID 100 (E): 2.551 -0.185 0.775 1.643 -1.755 0.739 DATA CS_STAT_INFO N RMS: 4.018 ppm Count: 98 Average Difference: 0.846 +/- 3.948 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 109 Average Difference: -0.089 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 98 Average Difference: 0.066 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 99 Average Difference: 0.023 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 2.798 ppm Count: 89 Average Difference: -0.767 +/- 2.706 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 98 Average Difference: -0.049 +/- 0.554 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 123.080 123.080 120.112 2.968 RESID 2 (V): HA 4.678 4.678 4.337 0.341 RESID 2 (V): C 171.871 171.871 175.360 -3.489 RESID 2 (V): CA 59.500 59.500 60.659 -1.159 RESID 2 (V): CB 34.185 34.185 32.734 1.451 RESID 2 (V): H 8.041 8.041 8.482 -0.441 RESID 3 (Q): N 123.080 123.080 121.603 1.477 RESID 3 (Q): HA 4.660 4.660 4.748 -0.088 RESID 3 (Q): CA 54.109 54.109 52.988 1.121 RESID 3 (Q): CB 33.338 33.338 32.557 0.781 RESID 3 (Q): H 8.126 8.126 9.095 -0.969 RESID 4 (C): N 115.260 115.260 117.273 -2.013 RESID 4 (C): HA 5.676 5.676 5.279 0.397 RESID 4 (C): C 171.720 171.720 172.927 -1.207 RESID 4 (C): CA 53.402 53.402 56.936 -3.534 RESID 4 (C): CB 45.525 45.525 30.710 14.815 RESID 4 (C): H 8.909 8.909 8.488 0.421 RESID 5 (E): N 117.764 117.764 122.791 -5.027 RESID 5 (E): HA 4.479 4.479 4.754 -0.275 RESID 5 (E): C 174.088 174.088 174.422 -0.334 RESID 5 (E): CA 54.838 54.838 54.884 -0.046 RESID 5 (E): CB 34.155 34.155 33.796 0.359 RESID 5 (E): H 8.580 8.580 8.960 -0.380 RESID 6 (V): N 120.471 120.471 115.546 4.925 RESID 6 (V): HA 4.427 4.427 4.324 0.103 RESID 6 (V): C 174.211 174.211 174.411 -0.200 RESID 6 (V): CA 61.540 61.540 60.430 1.110 RESID 6 (V): CB 32.618 32.618 33.004 -0.386 RESID 6 (V): H 8.588 8.588 8.256 0.332 RESID 7 (E): N 125.816 125.816 125.324 0.492 RESID 7 (E): HA 4.548 4.548 4.716 -0.168 RESID 7 (E): C 174.194 174.194 174.887 -0.693 RESID 7 (E): CA 54.524 54.524 54.333 0.191 RESID 7 (E): CB 33.291 33.291 33.921 -0.630 RESID 7 (E): H 8.820 8.820 8.371 0.449 RESID 8 (A): N 122.882 122.882 123.162 -0.280 RESID 8 (A): HA 5.238 5.238 4.656 0.582 RESID 8 (A): C 175.557 175.557 175.610 -0.053 RESID 8 (A): CA 49.950 49.950 51.028 -1.078 RESID 8 (A): CB 22.730 22.730 21.193 1.537 RESID 8 (A): H 8.410 8.410 8.526 -0.116 RESID 9 (A): N 124.110 124.110 128.452 -4.342 RESID 9 (A): HA 4.691 4.691 4.945 -0.254 RESID 9 (A): C 176.300 176.300 175.787 0.513 RESID 9 (A): CA 50.825 50.825 50.319 0.506 RESID 9 (A): CB 21.240 21.240 20.004 1.236 RESID 9 (A): H 8.407 8.407 9.176 -0.769 RESID 10 (V): N 126.780 126.780 126.385 0.395 RESID 10 (V): HA 4.379 4.379 4.153 0.226 RESID 10 (V): C 175.717 175.717 175.608 0.109 RESID 10 (V): CA 61.580 61.580 63.122 -1.542 RESID 10 (V): CB 32.209 32.209 32.067 0.142 RESID 10 (V): H 8.860 8.860 8.316 0.544 RESID 11 (S): N 120.868 120.868 122.740 -1.872 RESID 11 (S): HA 4.448 4.448 4.685 -0.237 RESID 11 (S): C 175.498 175.498 174.225 1.273 RESID 11 (S): CA 57.590 57.590 57.010 0.580 RESID 11 (S): CB 64.000 64.000 66.028 -2.027 RESID 11 (S): H 8.478 8.478 8.859 -0.381 RESID 12 (G): N 116.896 116.896 108.378 8.518 RESID 12 (G): C 174.994 174.994 174.637 0.357 RESID 12 (G): CA 47.515 47.515 45.603 1.911 RESID 12 (G): H 9.120 9.120 8.472 0.648 RESID 13 (G): N 108.984 108.984 113.537 -4.553 RESID 13 (G): C 174.440 174.440 173.585 0.855 RESID 13 (G): CA 45.383 45.383 44.808 0.575 RESID 13 (G): H 8.816 8.816 8.050 0.766 RESID 14 (H): N 118.737 118.737 118.811 -0.074 RESID 14 (H): HA 5.458 5.458 5.324 0.134 RESID 14 (H): C 172.243 172.243 172.951 -0.708 RESID 14 (H): CA 54.905 54.905 55.555 -0.650 RESID 14 (H): CB 32.311 32.311 34.375 -2.064 RESID 14 (H): H 8.084 8.084 7.452 0.632 RESID 15 (V): N 120.204 120.204 121.229 -1.025 RESID 15 (V): HA 4.932 4.932 4.782 0.150 RESID 15 (V): C 172.314 172.314 173.849 -1.535 RESID 15 (V): CA 58.540 58.540 60.038 -1.498 RESID 15 (V): CB 34.285 34.285 34.683 -0.398 RESID 15 (V): H 9.369 9.369 9.276 0.093 RESID 16 (T): N 123.685 123.685 125.954 -2.269 RESID 16 (T): HA 5.220 5.220 4.802 0.418 RESID 16 (T): C 174.478 174.478 173.195 1.283 RESID 16 (T): CA 61.481 61.481 63.095 -1.614 RESID 16 (T): CB 70.017 70.017 69.172 0.845 RESID 16 (T): H 8.604 8.604 9.194 -0.590 RESID 17 (L): N 128.958 128.958 129.518 -0.560 RESID 17 (L): HA 5.407 5.407 4.728 0.679 RESID 17 (L): C 174.481 174.481 174.256 0.225 RESID 17 (L): CA 53.999 53.999 54.061 -0.062 RESID 17 (L): CB 44.108 44.108 44.725 -0.617 RESID 17 (L): H 9.627 9.627 9.320 0.307 RESID 18 (Q): N 115.227 115.227 120.552 -5.325 RESID 18 (Q): HA 4.465 4.465 5.062 -0.597 RESID 18 (Q): C 174.042 174.042 174.642 -0.600 RESID 18 (Q): CA 53.725 53.725 54.138 -0.413 RESID 18 (Q): CB 31.767 31.767 32.695 -0.928 RESID 18 (Q): H 8.243 8.243 8.656 -0.413 RESID 19 (G): N 107.795 107.795 109.350 -1.555 RESID 19 (G): C 172.005 172.005 172.755 -0.750 RESID 19 (G): CA 44.485 44.485 43.906 0.579 RESID 19 (G): H 9.100 9.100 9.088 0.012 RESID 20 (V): N 120.951 120.951 126.773 -5.822 RESID 20 (V): HA 4.634 4.634 4.128 0.506 RESID 20 (V): C 175.670 175.670 174.956 0.714 RESID 20 (V): CA 61.380 61.380 62.148 -0.768 RESID 20 (V): CB 33.990 33.990 32.310 1.680 RESID 20 (V): H 8.859 8.859 8.546 0.313 RESID 21 (I): N 129.511 129.511 130.550 -1.039 RESID 21 (I): HA 4.443 4.443 4.520 -0.077 RESID 21 (I): C 174.567 174.567 175.515 -0.948 RESID 21 (I): CA 59.883 59.883 60.272 -0.389 RESID 21 (I): CB 41.152 41.152 39.010 2.142 RESID 21 (I): H 9.304 9.304 9.201 0.103 RESID 22 (T): N 120.311 120.311 125.480 -5.169 RESID 22 (T): HA 4.479 4.479 4.902 -0.423 RESID 22 (T): C 172.996 172.996 173.386 -0.390 RESID 22 (T): CA 61.647 61.647 62.495 -0.848 RESID 22 (T): CB 70.230 70.230 69.638 0.592 RESID 22 (T): H 8.063 8.063 8.596 -0.533 RESID 23 (A): N 104.959 104.959 129.587 -24.628 RESID 23 (A): HA 5.056 5.056 4.788 0.268 RESID 23 (A): C 177.722 177.722 177.182 0.540 RESID 23 (A): CA 49.963 49.963 50.125 -0.162 RESID 23 (A): CB 22.915 22.915 21.288 1.627 RESID 23 (A): H 9.764 9.764 8.626 1.138 RESID 24 (V): N 113.370 113.370 122.704 -9.334 RESID 24 (V): HA 4.083 4.083 3.910 0.173 RESID 24 (V): C 174.539 174.539 175.689 -1.150 RESID 24 (V): CA 62.339 62.339 64.533 -2.194 RESID 24 (V): CB 31.933 31.933 31.519 0.414 RESID 24 (V): H 8.239 8.239 8.181 0.058 RESID 25 (R): N 116.002 116.002 118.944 -2.942 RESID 25 (R): HA 4.740 4.740 4.471 0.269 RESID 25 (R): C 172.797 172.797 174.687 -1.890 RESID 25 (R): CA 53.284 53.284 54.516 -1.232 RESID 25 (R): CB 33.542 33.542 33.057 0.485 RESID 25 (R): H 7.308 7.308 7.797 -0.489 RESID 26 (D): N 118.075 118.075 123.172 -5.097 RESID 26 (D): HA 4.665 4.665 4.920 -0.255 RESID 26 (D): C 177.721 177.721 176.076 1.645 RESID 26 (D): CA 53.911 53.911 53.858 0.053 RESID 26 (D): CB 41.143 41.143 41.878 -0.735 RESID 26 (D): H 8.301 8.301 8.524 -0.223 RESID 27 (G): N 106.966 106.966 109.275 -2.309 RESID 27 (G): C 170.472 170.472 172.198 -1.726 RESID 27 (G): CA 46.213 46.213 45.051 1.161 RESID 27 (G): H 8.276 8.276 8.893 -0.617 RESID 28 (A): N 122.805 122.805 123.128 -0.323 RESID 28 (A): HA 4.898 4.898 4.991 -0.093 RESID 28 (A): C 176.720 176.720 175.391 1.329 RESID 28 (A): CA 50.756 50.756 50.726 0.030 RESID 28 (A): CB 21.482 21.482 21.897 -0.415 RESID 28 (A): H 8.065 8.065 8.134 -0.069 RESID 29 (G): N 106.538 106.538 105.094 1.444 RESID 29 (G): C 172.866 172.866 170.500 2.366 RESID 29 (G): CA 45.538 45.538 44.403 1.135 RESID 29 (G): H 7.654 7.654 8.519 -0.865 RESID 30 (S): N 116.216 116.216 113.829 2.387 RESID 30 (S): HA 5.564 5.564 4.596 0.968 RESID 30 (S): C 172.216 172.216 172.583 -0.367 RESID 30 (S): CA 57.505 57.505 56.357 1.148 RESID 30 (S): CB 66.321 66.321 65.529 0.792 RESID 30 (S): H 9.185 9.185 7.596 1.589 RESID 31 (Y): N 118.467 118.467 117.152 1.315 RESID 31 (Y): HA 6.035 6.035 5.150 0.885 RESID 31 (Y): C 174.138 174.138 173.972 0.166 RESID 31 (Y): CA 55.806 55.806 56.329 -0.523 RESID 31 (Y): CB 43.091 43.091 41.715 1.376 RESID 31 (Y): H 9.215 9.215 8.645 0.570 RESID 32 (K): N 121.086 121.086 119.970 1.116 RESID 32 (K): HA 4.772 4.772 4.769 0.003 RESID 32 (K): C 173.750 173.750 174.164 -0.414 RESID 32 (K): CA 56.495 56.495 55.175 1.320 RESID 32 (K): CB 35.800 35.800 34.358 1.442 RESID 32 (K): H 8.904 8.904 9.277 -0.373 RESID 33 (L): N 128.296 128.296 127.319 0.977 RESID 33 (L): HA 5.329 5.329 5.205 0.124 RESID 33 (L): C 173.389 173.389 174.307 -0.918 RESID 33 (L): CA 53.547 53.547 52.850 0.697 RESID 33 (L): CB 45.460 45.460 45.108 0.352 RESID 33 (L): H 9.663 9.663 8.487 1.176 RESID 34 (A): N 129.791 129.791 129.285 0.506 RESID 34 (A): HA 5.419 5.419 5.060 0.359 RESID 34 (A): C 176.313 176.313 175.148 1.165 RESID 34 (A): CA 50.605 50.605 50.391 0.214 RESID 34 (A): CB 21.237 21.237 22.660 -1.423 RESID 34 (A): H 9.044 9.044 9.266 -0.222 RESID 35 (V): N 124.532 124.532 121.667 2.865 RESID 35 (V): HA 4.844 4.844 4.702 0.142 RESID 35 (V): C 173.511 173.511 174.267 -0.756 RESID 35 (V): CA 61.113 61.113 60.758 0.355 RESID 35 (V): CB 35.152 35.152 35.032 0.120 RESID 35 (V): H 9.332 9.332 8.766 0.566 RESID 36 (D): N 127.077 127.077 125.447 1.630 RESID 36 (D): HA 5.560 5.560 5.125 0.435 RESID 36 (D): C 174.146 174.146 174.059 0.087 RESID 36 (D): CA 53.219 53.219 53.260 -0.041 RESID 36 (D): CB 44.387 44.387 43.840 0.547 RESID 36 (D): H 9.169 9.169 9.315 -0.146 RESID 37 (K): N 122.568 122.568 127.392 -4.824 RESID 37 (K): HA 4.673 4.673 5.607 -0.934 RESID 37 (K): C 173.710 173.710 174.362 -0.652 RESID 37 (K): CA 54.410 54.410 54.400 0.010 RESID 37 (K): CB 34.907 34.907 36.065 -1.158 RESID 37 (K): H 8.665 8.665 9.087 -0.422 RESID 38 (A): N 130.221 130.221 129.000 1.221 RESID 38 (A): HA 4.983 4.983 5.069 -0.086 RESID 38 (A): C 176.141 176.141 175.181 0.960 RESID 38 (A): CA 51.093 51.093 51.473 -0.380 RESID 38 (A): CB 21.778 21.778 21.457 0.321 RESID 38 (A): H 8.798 8.798 9.049 -0.251 RESID 39 (G): N 109.328 109.328 109.496 -0.168 RESID 39 (G): C 174.208 174.208 174.032 0.176 RESID 39 (G): CA 44.645 44.645 45.047 -0.402 RESID 39 (G): H 7.851 7.851 8.381 -0.530 RESID 40 (A): N 125.088 125.088 121.874 3.214 RESID 40 (A): HA 4.051 4.051 4.241 -0.190 RESID 40 (A): C 178.917 178.917 178.670 0.247 RESID 40 (A): CA 54.841 54.841 54.747 0.094 RESID 40 (A): CB 18.293 18.293 18.510 -0.217 RESID 40 (A): H 8.766 8.766 8.454 0.312 RESID 41 (A): N 117.569 117.569 118.575 -1.006 RESID 41 (A): HA 4.419 4.419 4.281 0.138 RESID 41 (A): C 177.136 177.136 177.798 -0.662 RESID 41 (A): CA 51.929 51.929 52.068 -0.139 RESID 41 (A): CB 18.774 18.774 18.995 -0.221 RESID 41 (A): H 8.300 8.300 7.957 0.343 RESID 42 (G): N 106.796 106.796 106.039 0.757 RESID 42 (G): C 173.379 173.379 172.310 1.069 RESID 42 (G): CA 44.336 44.336 44.212 0.124 RESID 42 (G): H 7.577 7.577 7.643 -0.066 RESID 43 (T): N 116.541 116.541 112.249 4.292 RESID 43 (T): HA 5.263 5.263 5.221 0.042 RESID 43 (T): C 174.244 174.244 173.737 0.507 RESID 43 (T): CA 61.137 61.137 60.615 0.522 RESID 43 (T): CB 70.759 70.759 70.573 0.186 RESID 43 (T): H 8.526 8.526 8.273 0.253 RESID 44 (S): N 120.903 120.903 121.337 -0.434 RESID 44 (S): HA 4.759 4.759 4.798 -0.039 RESID 44 (S): C 172.241 172.241 172.599 -0.358 RESID 44 (S): CA 57.340 57.340 57.613 -0.273 RESID 44 (S): CB 65.568 65.568 66.730 -1.162 RESID 44 (S): H 8.904 8.904 9.167 -0.263 RESID 45 (R): N 124.546 124.546 124.907 -0.361 RESID 45 (R): HA 5.489 5.489 4.934 0.555 RESID 45 (R): C 175.520 175.520 175.936 -0.416 RESID 45 (R): CA 55.101 55.101 55.584 -0.483 RESID 45 (R): CB 32.760 32.760 31.585 1.175 RESID 45 (R): H 8.579 8.579 8.585 -0.006 RESID 46 (I): N 127.920 127.920 127.125 0.795 RESID 46 (I): HA 4.460 4.460 4.428 0.032 RESID 46 (I): C 174.450 174.450 174.472 -0.022 RESID 46 (I): CA 60.220 60.220 60.291 -0.071 RESID 46 (I): CB 41.290 41.290 41.479 -0.189 RESID 46 (I): H 9.344 9.344 9.202 0.142 RESID 47 (K): N 126.061 126.061 126.417 -0.356 RESID 47 (K): HA 5.514 5.514 4.774 0.740 RESID 47 (K): C 175.790 175.790 175.091 0.699 RESID 47 (K): CA 54.870 54.870 55.845 -0.975 RESID 47 (K): CB 35.386 35.386 34.840 0.546 RESID 47 (K): H 8.734 8.734 8.535 0.199 RESID 48 (Q): N 122.633 122.633 126.004 -3.371 RESID 48 (Q): HA 4.669 4.669 4.635 0.034 RESID 48 (Q): C 173.659 173.659 173.802 -0.143 RESID 48 (Q): CA 54.895 54.895 55.340 -0.445 RESID 48 (Q): CB 33.072 33.072 32.678 0.394 RESID 48 (Q): H 9.228 9.228 9.176 0.052 RESID 49 (A): N 125.634 125.634 125.564 0.070 RESID 49 (A): HA 4.544 4.544 5.146 -0.602 RESID 49 (A): C 175.881 175.881 176.027 -0.146 RESID 49 (A): CA 50.993 50.993 51.051 -0.058 RESID 49 (A): CB 22.620 22.620 21.939 0.681 RESID 49 (A): H 8.557 8.557 8.379 0.178 RESID 50 (G): N 105.483 105.483 107.142 -1.659 RESID 50 (G): C 170.217 170.217 171.575 -1.358 RESID 50 (G): CA 45.670 45.670 46.072 -0.402 RESID 50 (G): H 6.865 6.865 8.374 -1.509 RESID 51 (A): N 122.908 122.908 122.239 0.669 RESID 51 (A): HA 5.265 5.265 4.848 0.417 RESID 51 (A): C 176.793 176.793 175.194 1.599 RESID 51 (A): CA 50.736 50.736 50.966 -0.230 RESID 51 (A): CB 21.840 21.840 21.491 0.349 RESID 51 (A): H 8.522 8.522 8.087 0.435 RESID 52 (F): N 115.156 115.156 121.973 -6.817 RESID 52 (F): HA 5.106 5.106 4.970 0.136 RESID 52 (F): C 172.832 172.832 173.602 -0.770 RESID 52 (F): CA 56.890 56.890 56.381 0.509 RESID 52 (F): CB 42.428 42.428 43.484 -1.056 RESID 52 (F): H 8.191 8.191 8.986 -0.795 RESID 53 (T): N 116.180 116.180 115.827 0.353 RESID 53 (T): HA 4.631 4.631 4.447 0.184 RESID 53 (T): C 172.769 172.769 173.089 -0.320 RESID 53 (T): CA 61.610 61.610 60.839 0.771 RESID 53 (T): CB 70.736 70.736 68.329 2.407 RESID 53 (T): H 8.650 8.650 6.852 1.798 RESID 54 (A): N 127.969 127.969 129.382 -1.413 RESID 54 (A): HA 4.748 4.748 4.680 0.068 RESID 54 (A): C 176.369 176.369 175.262 1.107 RESID 54 (A): CA 51.397 51.397 50.205 1.192 RESID 54 (A): CB 22.010 22.010 21.870 0.140 RESID 54 (A): H 9.353 9.353 7.973 1.380 RESID 55 (I): N 123.326 123.326 120.277 3.049 RESID 55 (I): HA 4.391 4.391 4.286 0.105 RESID 55 (I): C 176.079 176.079 175.502 0.577 RESID 55 (I): CA 59.138 59.138 59.601 -0.463 RESID 55 (I): CB 39.451 39.451 41.062 -1.611 RESID 55 (I): H 7.856 7.856 8.538 -0.682 RESID 56 (A): N 130.280 130.280 128.298 1.982 RESID 56 (A): HA 3.493 3.493 4.388 -0.895 RESID 56 (A): C 177.405 177.405 177.749 -0.344 RESID 56 (A): CA 54.156 54.156 52.382 1.774 RESID 56 (A): CB 18.871 18.871 18.774 0.097 RESID 56 (A): H 9.104 9.104 8.464 0.640 RESID 57 (E): N 113.081 113.081 118.742 -5.661 RESID 57 (E): HA 3.614 3.614 3.767 -0.153 RESID 57 (E): C 174.959 174.959 175.088 -0.129 RESID 57 (E): CA 58.080 58.080 57.549 0.531 RESID 57 (E): CB 27.141 27.141 28.328 -1.187 RESID 57 (E): H 9.007 9.007 8.883 0.124 RESID 58 (Q): N 119.796 119.796 117.528 2.268 RESID 58 (Q): HA 4.519 4.519 4.631 -0.112 RESID 58 (Q): C 175.217 175.217 174.801 0.416 RESID 58 (Q): CA 54.379 54.379 53.678 0.701 RESID 58 (Q): CB 30.102 30.102 31.311 -1.209 RESID 58 (Q): H 8.061 8.061 7.687 0.374 RESID 59 (R): N 124.810 124.810 123.404 1.406 RESID 59 (R): HA 4.286 4.286 4.399 -0.113 RESID 59 (R): C 176.396 176.396 176.024 0.372 RESID 59 (R): CA 56.810 56.810 55.998 0.812 RESID 59 (R): CB 30.906 30.906 30.575 0.331 RESID 59 (R): H 8.486 8.486 8.584 -0.098 RESID 60 (V): N 127.238 127.238 127.517 -0.279 RESID 60 (V): HA 4.319 4.319 4.346 -0.027 RESID 60 (V): C 174.543 174.543 174.968 -0.425 RESID 60 (V): CA 61.227 61.227 61.020 0.207 RESID 60 (V): CB 34.177 34.177 33.593 0.584 RESID 60 (V): H 9.033 9.033 9.204 -0.171 RESID 61 (T): N 120.913 120.913 124.536 -3.623 RESID 61 (T): HA 5.096 5.096 4.757 0.339 RESID 61 (T): C 174.645 174.645 173.767 0.878 RESID 61 (T): CA 60.686 60.686 61.811 -1.125 RESID 61 (T): CB 69.710 69.710 69.323 0.387 RESID 61 (T): H 8.340 8.340 8.602 -0.262 RESID 62 (V): N 117.650 117.650 125.917 -8.267 RESID 62 (V): HA 4.294 4.294 4.108 0.186 RESID 62 (V): C 174.530 174.530 174.956 -0.426 RESID 62 (V): CA 58.641 58.641 60.941 -2.300 RESID 62 (V): CB 34.263 34.263 34.785 -0.522 RESID 62 (V): H 8.658 8.658 9.043 -0.385 RESID 63 (G): N 107.924 107.924 114.021 -6.097 RESID 63 (G): C 172.475 172.475 173.187 -0.712 RESID 63 (G): CA 43.668 43.668 44.614 -0.946 RESID 63 (G): H 7.857 7.857 8.441 -0.584 RESID 64 (N): N 116.073 116.073 120.113 -4.040 RESID 64 (N): HA 4.530 4.530 4.714 -0.184 RESID 64 (N): C 173.307 173.307 174.313 -1.006 RESID 64 (N): CA 55.380 55.380 53.518 1.862 RESID 64 (N): CB 39.159 39.159 38.559 0.600 RESID 64 (N): H 8.933 8.933 8.144 0.789 RESID 65 (V): N 126.612 126.612 126.668 -0.056 RESID 65 (V): HA 4.238 4.238 4.314 -0.076 RESID 65 (V): C 173.538 173.538 174.025 -0.487 RESID 65 (V): CA 61.970 61.970 61.376 0.594 RESID 65 (V): CB 33.829 33.829 35.212 -1.383 RESID 65 (V): H 8.548 8.548 8.872 -0.324 RESID 66 (V): N 127.886 127.886 127.820 0.066 RESID 66 (V): HA 4.990 4.990 4.345 0.645 RESID 66 (V): C 175.271 175.271 175.638 -0.367 RESID 66 (V): CA 61.360 61.360 61.818 -0.458 RESID 66 (V): CB 32.923 32.923 32.192 0.731 RESID 66 (V): H 8.364 8.364 8.435 -0.071 RESID 67 (L): N 126.454 126.454 127.896 -1.442 RESID 67 (L): HA 4.955 4.955 4.689 0.266 RESID 67 (L): C 176.547 176.547 176.551 -0.004 RESID 67 (L): CA 52.492 52.492 52.174 0.318 RESID 67 (L): CB 46.685 46.685 43.263 3.422 RESID 67 (L): H 9.050 9.050 9.033 0.017 RESID 68 (D): N 119.799 119.799 120.668 -0.869 RESID 68 (D): HA 4.609 4.609 4.753 -0.144 RESID 68 (D): C 176.247 176.247 176.076 0.171 RESID 68 (D): CA 55.492 55.492 55.358 0.135 RESID 68 (D): CB 40.566 40.566 41.780 -1.214 RESID 68 (D): H 8.722 8.722 8.737 -0.015 RESID 69 (Y): N 123.398 123.398 128.119 -4.721 RESID 69 (Y): HA 4.651 4.651 4.522 0.129 RESID 69 (Y): C 174.253 174.253 173.928 0.325 RESID 69 (Y): CA 57.767 57.767 58.578 -0.811 RESID 69 (Y): CB 40.067 40.067 38.743 1.323 RESID 69 (Y): H 8.603 8.603 7.797 0.806 RESID 70 (S): N 121.308 121.308 122.442 -1.134 RESID 70 (S): HA 4.059 4.059 4.165 -0.106 RESID 70 (S): C 174.851 174.851 174.115 0.736 RESID 70 (S): CA 56.341 56.341 56.337 0.004 RESID 70 (S): CB 64.634 64.634 65.295 -0.661 RESID 70 (S): H 6.749 6.749 8.171 -1.422 RESID 71 (S): N 122.764 122.764 118.873 3.891 RESID 71 (S): HA 4.221 4.221 4.205 0.016 RESID 71 (S): C 174.098 174.098 175.704 -1.606 RESID 71 (S): CA 60.326 60.326 60.380 -0.054 RESID 71 (S): CB 62.814 62.814 63.065 -0.251 RESID 71 (S): H 8.907 8.907 8.357 0.550 RESID 72 (A): N 122.199 122.199 120.865 1.334 RESID 72 (A): HA 4.320 4.320 4.408 -0.088 RESID 72 (A): C 177.749 177.749 177.063 0.686 RESID 72 (A): CA 52.283 52.283 51.280 1.003 RESID 72 (A): CB 18.950 18.950 18.347 0.603 RESID 72 (A): H 7.869 7.869 7.997 -0.128 RESID 73 (N): N 116.297 116.297 117.632 -1.335 RESID 73 (N): HA 5.076 5.076 4.481 0.595 RESID 73 (N): C 173.794 173.794 174.679 -0.885 RESID 73 (N): CA 51.612 51.612 52.623 -1.011 RESID 73 (N): CB 40.647 40.647 39.410 1.237 RESID 73 (N): H 7.265 7.265 7.502 -0.237 RESID 74 (R): N 118.937 118.937 123.100 -4.163 RESID 74 (R): HA 4.684 4.684 4.444 0.240 RESID 74 (R): C 174.943 174.943 174.193 0.750 RESID 74 (R): CA 54.523 54.523 54.186 0.337 RESID 74 (R): CB 32.331 32.331 29.520 2.811 RESID 74 (R): H 8.529 8.529 8.012 0.517 RESID 75 (Y): N 122.282 122.282 124.440 -2.158 RESID 75 (Y): HA 5.159 5.159 5.281 -0.122 RESID 75 (Y): C 173.593 173.593 174.241 -0.648 RESID 75 (Y): CA 57.080 57.080 56.575 0.506 RESID 75 (Y): CB 41.202 41.202 40.595 0.607 RESID 75 (Y): H 8.691 8.691 8.346 0.345 RESID 76 (A): N 122.606 122.606 125.009 -2.403 RESID 76 (A): HA 4.788 4.788 4.885 -0.097 RESID 76 (A): C 175.765 175.765 174.747 1.018 RESID 76 (A): CA 50.543 50.543 49.908 0.635 RESID 76 (A): CB 23.070 23.070 22.957 0.113 RESID 76 (A): H 8.688 8.688 9.242 -0.554 RESID 77 (A): N 119.325 119.325 120.708 -1.383 RESID 77 (A): HA 5.488 5.488 5.498 -0.010 RESID 77 (A): C 174.473 174.473 175.483 -1.010 RESID 77 (A): CA 51.813 51.813 50.981 0.832 RESID 77 (A): CB 24.137 24.137 22.999 1.138 RESID 77 (A): H 8.584 8.584 8.260 0.324 RESID 78 (R): N 122.822 122.822 119.000 3.822 RESID 78 (R): HA 4.938 4.938 5.538 -0.600 RESID 78 (R): C 173.170 173.170 173.872 -0.702 RESID 78 (R): CA 54.890 54.890 55.327 -0.437 RESID 78 (R): CB 34.467 34.467 32.900 1.567 RESID 78 (R): H 8.807 8.807 9.208 -0.401 RESID 79 (L): N 130.548 130.548 126.456 4.092 RESID 79 (L): HA 5.440 5.440 5.439 0.001 RESID 79 (L): C 173.434 173.434 174.517 -1.083 RESID 79 (L): CA 53.186 53.186 53.489 -0.303 RESID 79 (L): CB 45.369 45.369 46.403 -1.034 RESID 79 (L): H 9.055 9.055 8.901 0.154 RESID 80 (D): N 125.928 125.928 127.462 -1.534 RESID 80 (D): HA 5.480 5.480 5.484 -0.004 RESID 80 (D): C 175.805 175.805 175.623 0.182 RESID 80 (D): CA 53.794 53.794 53.806 -0.012 RESID 80 (D): CB 44.119 44.119 43.105 1.014 RESID 80 (D): H 9.251 9.251 9.157 0.094 RESID 81 (V): N 123.295 123.295 126.278 -2.983 RESID 81 (V): HA 4.843 4.843 4.476 0.367 RESID 81 (V): C 174.136 174.136 174.713 -0.577 RESID 81 (V): CA 61.438 61.438 61.986 -0.548 RESID 81 (V): CB 35.299 35.299 32.536 2.763 RESID 81 (V): H 8.947 8.947 8.647 0.300 RESID 82 (S): N 122.698 122.698 123.234 -0.536 RESID 82 (S): HA 5.380 5.380 5.406 -0.026 RESID 82 (S): C 173.016 173.016 173.480 -0.464 RESID 82 (S): CA 57.195 57.195 56.571 0.624 RESID 82 (S): CB 64.477 64.477 64.522 -0.045 RESID 82 (S): H 9.026 9.026 8.768 0.258 RESID 83 (F): N 127.305 127.305 127.309 -0.004 RESID 83 (F): HA 4.781 4.781 4.821 -0.040 RESID 83 (F): C 174.741 174.741 175.378 -0.637 RESID 83 (F): CA 57.376 57.376 58.016 -0.640 RESID 83 (F): CB 42.094 42.094 40.783 1.310 RESID 83 (F): H 9.012 9.012 8.795 0.217 RESID 84 (G): N 117.337 117.337 116.212 1.125 RESID 84 (G): C 175.295 175.295 175.139 0.156 RESID 84 (G): CA 47.086 47.086 46.155 0.931 RESID 84 (G): H 8.784 8.784 8.395 0.389 RESID 85 (S): N 120.553 120.553 120.018 0.535 RESID 85 (S): HA 4.383 4.383 4.421 -0.038 RESID 85 (S): C 173.796 173.796 174.682 -0.886 RESID 85 (S): CA 59.095 59.095 58.501 0.594 RESID 85 (S): CB 63.360 63.360 64.044 -0.684 RESID 85 (S): H 8.687 8.687 8.592 0.095 RESID 86 (V): N 121.297 121.297 123.185 -1.888 RESID 86 (V): HA 4.504 4.504 4.224 0.280 RESID 86 (V): C 174.888 174.888 174.094 0.794 RESID 86 (V): CA 61.610 61.610 62.072 -0.462 RESID 86 (V): CB 34.210 34.210 33.464 0.746 RESID 86 (V): H 7.963 7.963 7.308 0.655 RESID 87 (T): N 119.631 119.631 124.654 -5.023 RESID 87 (T): HA 5.551 5.551 5.359 0.192 RESID 87 (T): C 174.271 174.271 173.425 0.846 RESID 87 (T): CA 60.550 60.550 62.004 -1.454 RESID 87 (T): CB 71.350 71.350 69.637 1.713 RESID 87 (T): H 8.302 8.302 8.419 -0.117 RESID 88 (I): N 118.811 118.811 121.271 -2.460 RESID 88 (I): HA 4.858 4.858 4.762 0.096 RESID 88 (I): C 174.300 174.300 173.223 1.077 RESID 88 (I): CA 59.380 59.380 59.367 0.013 RESID 88 (I): CB 43.170 43.170 41.704 1.466 RESID 88 (I): H 8.986 8.986 8.743 0.243 RESID 89 (Q): N 120.806 120.806 118.836 1.970 RESID 89 (Q): HA 5.814 5.814 5.726 0.088 RESID 89 (Q): C 175.021 175.021 174.401 0.620 RESID 89 (Q): CA 54.171 54.171 54.397 -0.226 RESID 89 (Q): CB 34.262 34.262 32.787 1.475 RESID 89 (Q): H 8.481 8.481 8.045 0.436 RESID 90 (C): N 118.531 118.531 117.217 1.314 RESID 90 (C): HA 5.010 5.010 4.830 0.180 RESID 90 (C): C 172.402 172.402 172.915 -0.513 RESID 90 (C): CA 54.874 54.874 57.077 -2.203 RESID 90 (C): CB 50.267 50.267 31.132 19.135 RESID 90 (C): H 9.151 9.151 8.818 0.333 RESID 91 (N): N 116.449 116.449 118.704 -2.255 RESID 91 (N): HA 5.615 5.615 5.433 0.182 RESID 91 (N): C 174.994 174.994 173.781 1.213 RESID 91 (N): CA 52.484 52.484 52.225 0.259 RESID 91 (N): CB 43.331 43.331 41.556 1.775 RESID 91 (N): H 8.791 8.791 8.183 0.608 RESID 92 (L): N 123.391 123.391 122.319 1.072 RESID 92 (L): HA 4.286 4.286 4.380 -0.094 RESID 92 (L): C 176.188 176.188 176.374 -0.186 RESID 92 (L): CA 54.863 54.863 55.087 -0.225 RESID 92 (L): CB 45.064 45.064 43.211 1.853 RESID 92 (L): H 8.597 8.597 8.730 -0.133 RESID 93 (D): N 129.020 129.020 127.168 1.852 RESID 93 (D): HA 5.160 5.160 4.934 0.226 RESID 93 (D): C 175.761 175.761 176.015 -0.254 RESID 93 (D): CA 50.948 50.948 51.194 -0.246 RESID 93 (D): CB 41.136 41.136 42.139 -1.003 RESID 93 (D): H 9.146 9.146 8.712 0.434 RESID 94 (P): HA 4.304 4.304 4.772 -0.468 RESID 94 (P): C 178.637 178.637 177.939 0.698 RESID 94 (P): CA 64.830 64.830 64.574 0.256 RESID 94 (P): CB 32.579 32.579 32.129 0.450 RESID 95 (E): N 116.747 116.747 116.814 -0.067 RESID 95 (E): HA 4.223 4.223 4.391 -0.168 RESID 95 (E): C 177.994 177.994 177.686 0.308 RESID 95 (E): CA 57.773 57.773 57.154 0.619 RESID 95 (E): CB 29.084 29.084 29.572 -0.488 RESID 95 (E): H 8.358 8.358 8.193 0.165 RESID 96 (T): N 109.182 109.182 109.202 -0.020 RESID 96 (T): HA 4.169 4.169 4.478 -0.309 RESID 96 (T): C 175.238 175.238 175.540 -0.302 RESID 96 (T): CA 63.038 63.038 62.483 0.555 RESID 96 (T): CB 69.640 69.640 69.761 -0.121 RESID 96 (T): H 7.951 7.951 8.130 -0.179 RESID 97 (V): N 121.118 121.118 119.828 1.290 RESID 97 (V): HA 3.770 3.770 3.884 -0.114 RESID 97 (V): C 174.851 174.851 176.319 -1.468 RESID 97 (V): CA 63.272 63.272 64.524 -1.252 RESID 97 (V): CB 30.627 30.627 31.279 -0.652 RESID 97 (V): H 7.175 7.175 7.503 -0.328 RESID 98 (K): N 123.245 123.245 121.334 1.911 RESID 98 (K): HA 4.385 4.385 4.237 0.148 RESID 98 (K): C 175.612 175.612 175.903 -0.291 RESID 98 (K): CA 55.812 55.812 56.506 -0.694 RESID 98 (K): CB 33.804 33.804 30.508 3.296 RESID 98 (K): H 7.712 7.712 7.895 -0.183 RESID 99 (L): N 122.457 122.457 118.752 3.705 RESID 99 (L): HA 4.123 4.123 3.889 0.234 RESID 99 (L): C 177.160 177.160 176.013 1.147 RESID 99 (L): CA 55.309 55.309 55.478 -0.169 RESID 99 (L): CB 42.319 42.319 38.953 3.366 RESID 99 (L): H 8.110 8.110 8.658 -0.548 RESID 100 (E): N 120.800 120.800 119.132 1.668 RESID 100 (E): HA 4.151 4.151 4.174 -0.023 RESID 100 (E): C 176.070 176.070 176.231 -0.161 RESID 100 (E): CA 56.740 56.740 55.290 1.450 RESID 100 (E): CB 30.060 30.060 31.224 -1.164 RESID 100 (E): H 8.340 8.340 7.681 0.659 N HA C CA CB H RESID 3 (Q): 1.477 -0.088 ----- 1.121 0.781 -0.969 RESID 4 (C): -2.013 0.397 -1.207 -3.534 14.815 0.421 RESID 5 (E): -5.027 -0.275 -0.334 -0.046 0.359 -0.380 RESID 6 (V): 4.925 0.103 -0.200 1.110 -0.386 0.332 RESID 7 (E): 0.492 -0.168 -0.693 0.191 -0.630 0.449 RESID 8 (A): -0.280 0.582 -0.053 -1.078 1.537 -0.116 RESID 9 (A): -4.342 -0.254 0.513 0.506 1.236 -0.769 RESID 10 (V): 0.395 0.226 0.109 -1.542 0.142 0.544 RESID 11 (S): -1.872 -0.237 1.273 0.580 -2.027 -0.381 RESID 12 (G): 8.518 ----- 0.357 1.911 ----- 0.648 RESID 13 (G): -4.553 ----- 0.855 0.575 ----- 0.766 RESID 14 (H): -0.074 0.134 -0.708 -0.650 -2.064 0.632 RESID 15 (V): -1.025 0.150 -1.535 -1.498 -0.398 0.093 RESID 16 (T): -2.269 0.418 1.283 -1.614 0.845 -0.590 RESID 17 (L): -0.560 0.679 0.225 -0.062 -0.617 0.307 RESID 18 (Q): -5.325 -0.597 -0.600 -0.413 -0.928 -0.413 RESID 19 (G): -1.555 ----- -0.750 0.579 ----- 0.012 RESID 20 (V): -5.822 0.506 0.714 -0.768 1.680 0.313 RESID 21 (I): -1.039 -0.077 -0.948 -0.389 2.142 0.103 RESID 22 (T): -5.169 -0.423 -0.390 -0.848 0.592 -0.533 RESID 23 (A): -24.628 0.268 0.540 -0.162 1.627 1.138 RESID 24 (V): -9.334 0.173 -1.150 -2.194 0.414 0.058 RESID 25 (R): -2.942 0.269 -1.890 -1.232 0.485 -0.489 RESID 26 (D): -5.097 -0.255 1.645 0.053 -0.735 -0.223 RESID 27 (G): -2.309 ----- -1.726 1.161 ----- -0.617 RESID 28 (A): -0.323 -0.093 1.329 0.030 -0.415 -0.069 RESID 29 (G): 1.444 ----- 2.366 1.135 ----- -0.865 RESID 30 (S): 2.387 0.968 -0.367 1.148 0.792 1.589 RESID 31 (Y): 1.315 0.885 0.166 -0.523 1.376 0.570 RESID 32 (K): 1.116 0.003 -0.414 1.320 1.442 -0.373 RESID 33 (L): 0.977 0.124 -0.918 0.697 0.352 1.176 RESID 34 (A): 0.506 0.359 1.165 0.214 -1.423 -0.222 RESID 35 (V): 2.865 0.142 -0.756 0.355 0.120 0.566 RESID 36 (D): 1.630 0.435 0.087 -0.041 0.547 -0.146 RESID 37 (K): -4.824 -0.934 -0.652 0.010 -1.158 -0.422 RESID 38 (A): 1.221 -0.086 0.960 -0.380 0.321 -0.251 RESID 39 (G): -0.168 ----- 0.176 -0.402 ----- -0.530 RESID 40 (A): 3.214 -0.190 0.247 0.094 -0.217 0.312 RESID 41 (A): -1.006 0.138 -0.662 -0.139 -0.221 0.343 RESID 42 (G): 0.757 ----- 1.069 0.124 ----- -0.066 RESID 43 (T): 4.292 0.042 0.507 0.522 0.186 0.253 RESID 44 (S): -0.434 -0.039 -0.358 -0.273 -1.162 -0.263 RESID 45 (R): -0.361 0.555 -0.416 -0.483 1.175 -0.006 RESID 46 (I): 0.795 0.032 -0.022 -0.071 -0.189 0.142 RESID 47 (K): -0.356 0.740 0.699 -0.975 0.546 0.199 RESID 48 (Q): -3.371 0.034 -0.143 -0.445 0.394 0.052 RESID 49 (A): 0.070 -0.602 -0.146 -0.058 0.681 0.178 RESID 50 (G): -1.659 ----- -1.358 -0.402 ----- -1.509 RESID 51 (A): 0.669 0.417 1.599 -0.230 0.349 0.435 RESID 52 (F): -6.817 0.136 -0.770 0.509 -1.056 -0.795 RESID 53 (T): 0.353 0.184 -0.320 0.771 2.407 1.798 RESID 54 (A): -1.413 0.068 1.107 1.192 0.140 1.380 RESID 55 (I): 3.049 0.105 0.577 -0.463 -1.611 -0.682 RESID 56 (A): 1.982 -0.895 -0.344 1.774 0.097 0.640 RESID 57 (E): -5.661 -0.153 -0.129 0.531 -1.187 0.124 RESID 58 (Q): 2.268 -0.112 0.416 0.701 -1.209 0.374 RESID 59 (R): 1.406 -0.113 0.372 0.812 0.331 -0.098 RESID 60 (V): -0.279 -0.027 -0.425 0.207 0.584 -0.171 RESID 61 (T): -3.623 0.339 0.878 -1.125 0.387 -0.262 RESID 62 (V): -8.267 0.186 -0.426 -2.300 -0.522 -0.385 RESID 63 (G): -6.097 ----- -0.712 -0.946 ----- -0.584 RESID 64 (N): -4.040 -0.184 -1.006 1.862 0.600 0.789 RESID 65 (V): -0.056 -0.076 -0.487 0.594 -1.383 -0.324 RESID 66 (V): 0.066 0.645 -0.367 -0.458 0.731 -0.071 RESID 67 (L): -1.442 0.266 -0.004 0.318 3.422 0.017 RESID 68 (D): -0.869 -0.144 0.171 0.135 -1.214 -0.015 RESID 69 (Y): -4.721 0.129 0.325 -0.811 1.323 0.806 RESID 70 (S): -1.134 -0.106 0.736 0.004 -0.661 -1.422 RESID 71 (S): 3.891 0.016 -1.606 -0.054 -0.251 0.550 RESID 72 (A): 1.334 -0.088 0.686 1.003 0.603 -0.128 RESID 73 (N): -1.335 0.595 -0.885 -1.011 1.237 -0.237 RESID 74 (R): -4.163 0.240 0.750 0.337 2.811 0.517 RESID 75 (Y): -2.158 -0.122 -0.648 0.506 0.607 0.345 RESID 76 (A): -2.403 -0.097 1.018 0.635 0.113 -0.554 RESID 77 (A): -1.383 -0.010 -1.010 0.832 1.138 0.324 RESID 78 (R): 3.822 -0.600 -0.702 -0.437 1.567 -0.401 RESID 79 (L): 4.092 0.001 -1.083 -0.303 -1.034 0.154 RESID 80 (D): -1.534 -0.004 0.182 -0.012 1.014 0.094 RESID 81 (V): -2.983 0.367 -0.577 -0.548 2.763 0.300 RESID 82 (S): -0.536 -0.026 -0.464 0.624 -0.045 0.258 RESID 83 (F): -0.004 -0.040 -0.637 -0.640 1.310 0.217 RESID 84 (G): 1.125 ----- 0.156 0.931 ----- 0.389 RESID 85 (S): 0.535 -0.038 -0.886 0.594 -0.684 0.095 RESID 86 (V): -1.888 0.280 0.794 -0.462 0.746 0.655 RESID 87 (T): -5.023 0.192 0.846 -1.454 1.713 -0.117 RESID 88 (I): -2.460 0.096 1.077 0.013 1.466 0.243 RESID 89 (Q): 1.970 0.088 0.620 -0.226 1.475 0.436 RESID 90 (C): 1.314 0.180 -0.513 -2.203 19.135 0.333 RESID 91 (N): -2.255 0.182 1.213 0.259 1.775 0.608 RESID 92 (L): 1.072 -0.094 -0.186 -0.225 1.853 -0.133 RESID 93 (D): 1.852 0.226 -0.254 -0.246 -1.003 0.434 RESID 94 (P): ----- -0.468 0.698 0.256 0.450 ----- RESID 95 (E): -0.067 -0.168 0.308 0.619 -0.488 0.165 RESID 96 (T): -0.020 -0.309 -0.302 0.555 -0.121 -0.179 RESID 97 (V): 1.290 -0.114 -1.468 -1.252 -0.652 -0.328 RESID 98 (K): 1.911 0.148 -0.291 -0.694 3.296 -0.183 RESID 99 (L): 3.705 0.234 1.147 -0.169 3.366 -0.548 RESID 100 (E): 1.668 -0.023 -0.161 1.450 -1.164 0.659 DATA CS_STAT_INFO N RMS: 3.957 ppm Count: 98 Average Difference: 0.915 +/- 3.869 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 109 Average Difference: -0.102 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 98 Average Difference: 0.067 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 99 Average Difference: 0.062 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 2.853 ppm Count: 89 Average Difference: -0.764 +/- 2.765 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 98 Average Difference: -0.062 +/- 0.562 ppm